target file real_cost_pre real_cost_post real_cost_diff log_rmsd_pre log_rmsd_post log_rmsd_diff log_rmsd_ca_pre log_rmsd_ca_post log_rmsd_ca_diff GDT_pre GDT_post GDT_diff missing_atoms_pre missing_atoms_post missing_atoms_diff 5S 20S 7N 7N 7N 7N 7N 7N 7N 7N 7N 7N 7N 7N 7N 7N 7N T0283 T0283.first_try-opt2 133.3318 134.7713 1.4395 2.7960 2.7929 -0.0031 2.7574 2.7574 0.0000 -26.7857 -26.7857 0.0000 0.0000 0.0000 0.0000 T0283 T0283.try1-opt2 116.2708 118.2172 1.9464 2.6089 2.6134 0.0045 2.5916 2.5916 0.0000 -26.7857 -26.7857 0.0000 0.0000 0.0000 0.0000 T0283 T0283.try10-opt2 115.8052 116.6159 0.8107 2.6107 2.6098 -0.0009 2.5896 2.5896 0.0000 -24.5536 -24.5536 0.0000 0.0000 0.0000 0.0000 T0283 T0283.try11-opt2 115.4668 110.9803 -4.4865 2.5973 2.6020 0.0047 2.5711 2.5711 0.0000 -24.5536 -24.5536 0.0000 0.0000 0.0000 0.0000 T0283 T0283.try12-opt2 114.0676 111.8066 -2.2610 2.5986 2.6033 0.0047 2.5702 2.5702 0.0000 -24.5536 -24.5536 0.0000 0.0000 0.0000 0.0000 T0283 T0283.try13-opt2 114.6375 110.9534 -3.6841 2.5976 2.6016 0.0040 2.5696 2.5696 0.0000 -24.5536 -24.5536 0.0000 0.0000 0.0000 0.0000 T0283 T0283.try14-opt2 90.8804 92.5010 1.6206 2.7650 2.7685 0.0035 2.7746 2.7746 0.0000 -34.8214 -34.8214 0.0000 0.0000 0.0000 0.0000 T0283 T0283.try16-opt2 113.4936 110.1512 -3.3424 2.5978 2.6028 0.0050 2.5706 2.5706 0.0000 -24.5536 -24.5536 0.0000 0.0000 0.0000 0.0000 T0283 T0283.try17-opt2 113.2767 111.4254 -1.8513 2.5974 2.6017 0.0043 2.5703 2.5703 0.0000 -24.5536 -24.5536 0.0000 0.0000 0.0000 0.0000 T0283 T0283.try18-opt2 112.2695 110.8808 -1.3887 2.5979 2.6044 0.0065 2.5707 2.5707 0.0000 -24.5536 -24.5536 0.0000 0.0000 0.0000 0.0000 T0283 T0283.try19-opt2 103.5969 100.4853 -3.1116 2.5781 2.5840 0.0059 2.5438 2.5438 0.0000 -27.0089 -27.0089 0.0000 0.0000 0.0000 0.0000 T0283 T0283.try2-opt2 155.2881 157.8820 2.5939 2.7435 2.7456 0.0021 2.7129 2.7129 0.0000 -20.3125 -20.3125 0.0000 0.0000 0.0000 0.0000 T0283 T0283.try20-opt2 104.4147 102.3885 -2.0262 2.5788 2.5834 0.0046 2.5445 2.5445 0.0000 -27.2321 -27.2321 0.0000 0.0000 0.0000 0.0000 T0283 T0283.try21-opt2 69.9391 69.5426 -0.3965 2.4124 2.4063 -0.0061 2.3857 2.3857 0.0000 -33.9286 -33.9286 0.0000 0.0000 0.0000 0.0000 T0283 T0283.try22-opt2 102.7562 102.9945 0.2383 2.5772 2.5821 0.0049 2.5401 2.5401 0.0000 -28.5714 -28.5714 0.0000 0.0000 0.0000 0.0000 T0283 T0283.try23-opt2 107.2986 107.4357 0.1371 2.6068 2.6104 0.0036 2.5800 2.5800 0.0000 -24.7768 -24.7768 0.0000 0.0000 0.0000 0.0000 T0283 T0283.try24-opt2 103.2225 102.9612 -0.2613 2.5980 2.5999 0.0019 2.5668 2.5668 0.0000 -28.7946 -28.7946 0.0000 0.0000 0.0000 0.0000 T0283 T0283.try25-opt2 111.8722 111.1901 -0.6821 2.5952 2.5980 0.0028 2.5664 2.5664 0.0000 -26.3393 -26.3393 0.0000 0.0000 0.0000 0.0000 T0283 T0283.try26-opt2 111.7031 111.3387 -0.3644 2.6125 2.6182 0.0057 2.5795 2.5795 0.0000 -24.5536 -24.5536 0.0000 0.0000 0.0000 0.0000 T0283 T0283.try27-opt2 104.1520 104.1758 0.0238 2.5912 2.5964 0.0052 2.5646 2.5646 0.0000 -27.6786 -27.6786 0.0000 0.0000 0.0000 0.0000 T0283 T0283.try28-opt2 103.1082 101.8255 -1.2827 2.5944 2.5989 0.0045 2.5651 2.5651 0.0000 -27.0089 -27.0089 0.0000 0.0000 0.0000 0.0000 T0283 T0283.try29-opt2 103.4834 100.1217 -3.3617 2.6030 2.6052 0.0022 2.5771 2.5771 0.0000 -26.1161 -26.1161 0.0000 0.0000 0.0000 0.0000 T0283 T0283.try3-opt2 69.5641 72.2006 2.6365 2.4513 2.4505 -0.0008 2.4297 2.4297 0.0000 -33.4821 -33.4821 0.0000 0.0000 0.0000 0.0000 T0283 T0283.try4-opt2 109.6919 107.7525 -1.9394 2.6117 2.6109 -0.0008 2.5923 2.5923 0.0000 -27.6786 -27.6786 0.0000 0.0000 0.0000 0.0000 T0283 T0283.try5-opt2 137.0402 137.4663 0.4261 2.9089 2.9106 0.0017 2.9095 2.9095 0.0000 -26.1161 -26.1161 0.0000 0.0000 0.0000 0.0000 T0283 T0283.try6-opt2 119.1704 113.4774 -5.6930 2.6061 2.6082 0.0021 2.5783 2.5783 0.0000 -24.3304 -24.3304 0.0000 0.0000 0.0000 0.0000 T0283 T0283.try7-opt2 117.6750 114.4550 -3.2200 2.6091 2.6130 0.0039 2.5844 2.5844 0.0000 -24.1071 -24.1071 0.0000 0.0000 0.0000 0.0000 T0283 T0283.try8-opt2 117.4710 115.4272 -2.0438 2.6100 2.6099 -0.0001 2.5890 2.5890 0.0000 -24.5536 -24.5536 0.0000 0.0000 0.0000 0.0000 T0283 T0283.try9-opt2 119.2477 112.7160 -6.5317 2.6085 2.6135 0.0050 2.5846 2.5846 0.0000 -24.1071 -24.1071 0.0000 0.0000 0.0000 0.0000 T0288 T0288.try1-opt2 -165.5429 -165.1720 0.3709 1.2333 1.2345 0.0012 0.8941 0.8941 0.0000 -77.5281 -77.5281 0.0000 0.0000 0.0000 0.0000 T0288 T0288.try2-opt2 -160.2182 -156.1398 4.0784 1.4037 1.4118 0.0081 1.2415 1.2415 0.0000 -78.6517 -78.6517 0.0000 0.0000 0.0000 0.0000 T0288 T0288.try3-opt2 -162.5529 -165.2404 -2.6875 1.2155 1.2081 -0.0074 0.9055 0.9055 0.0000 -76.9663 -76.9663 0.0000 0.0000 0.0000 0.0000 T0288 T0288.try4-opt2 -149.6851 -156.1730 -6.4879 1.4006 1.3802 -0.0204 1.1896 1.1896 0.0000 -76.4045 -76.4045 0.0000 0.0000 0.0000 0.0000 T0288 T0288.try5-opt2 -165.1962 -164.0776 1.1186 1.2277 1.2312 0.0035 0.8908 0.8908 0.0000 -76.4045 -76.4045 0.0000 0.0000 0.0000 0.0000 T0288 T0288.try6-opt2 -166.9032 -160.1001 6.8031 1.3402 1.3493 0.0091 1.1201 1.1201 0.0000 -77.8090 -77.8090 0.0000 0.0000 0.0000 0.0000 T0288 T0288.try7-opt2 -142.4105 -148.0616 -5.6511 1.3892 1.3991 0.0099 1.2463 1.2463 0.0000 -75.8427 -75.8427 0.0000 0.0000 0.0000 0.0000 T0288 T0288.try8-opt2 -132.1338 -130.6490 1.4848 1.4603 1.4737 0.0134 1.2776 1.2776 0.0000 -75.0000 -75.0000 0.0000 0.0000 0.0000 0.0000 T0288 T0288.try9-opt2 -130.2876 -128.5846 1.7030 1.4657 1.4668 0.0011 1.2800 1.2800 0.0000 -75.0000 -75.0000 0.0000 0.0000 0.0000 0.0000 T0289 T0289.try1-opt2 143.9492 146.4742 2.5250 2.2044 2.1966 -0.0078 2.1308 2.1308 0.0000 -33.2248 -33.2248 0.0000 0.0000 0.0000 0.0000 T0289 T0289.try10-opt2 136.2692 134.0360 -2.2332 2.2643 2.2626 -0.0017 2.2170 2.2170 0.0000 -36.4821 -36.4821 0.0000 0.0000 0.0000 0.0000 T0289 T0289.try11-opt2 123.9015 121.4723 -2.4292 2.1036 2.1000 -0.0036 2.0296 2.0296 0.0000 -36.8078 -36.8078 0.0000 0.0000 0.0000 0.0000 T0289 T0289.try12-opt2 127.7769 128.0623 0.2854 2.1282 2.1270 -0.0012 2.0615 2.0615 0.0000 -35.5863 -35.5863 0.0000 0.0000 0.0000 0.0000 T0289 T0289.try13-opt2 128.3211 125.9148 -2.4063 2.1109 2.1058 -0.0051 2.0348 2.0348 0.0000 -36.7264 -36.7264 0.0000 0.0000 0.0000 0.0000 T0289 T0289.try14-opt2 128.7841 133.7078 4.9237 2.1926 2.1878 -0.0048 2.1179 2.1179 0.0000 -35.8306 -35.8306 0.0000 0.0000 0.0000 0.0000 T0289 T0289.try15-opt2 180.4544 180.4749 0.0205 2.5664 2.5659 -0.0005 2.5407 2.5407 0.0000 -32.5733 -32.5733 0.0000 0.0000 0.0000 0.0000 T0289 T0289.try16-opt2 176.6953 172.7136 -3.9817 2.5785 2.5749 -0.0036 2.5472 2.5472 0.0000 -32.9805 -32.9805 0.0000 0.0000 0.0000 0.0000 T0289 T0289.try17-opt2 174.7805 176.5957 1.8152 2.5771 2.5776 0.0005 2.5458 2.5458 0.0000 -33.3062 -33.3062 0.0000 0.0000 0.0000 0.0000 T0289 T0289.try18-opt2 174.6218 173.2294 -1.3924 2.5741 2.5726 -0.0015 2.5434 2.5434 0.0000 -33.1433 -33.1433 0.0000 0.0000 0.0000 0.0000 T0289 T0289.try19-opt2 122.0907 118.0700 -4.0207 2.1032 2.1001 -0.0031 2.0299 2.0299 0.0000 -36.6450 -36.6450 0.0000 0.0000 0.0000 0.0000 T0289 T0289.try2-opt2 137.0750 133.6242 -3.4508 2.1982 2.2006 0.0024 2.1288 2.1288 0.0000 -34.8534 -34.8534 0.0000 0.0000 0.0000 0.0000 T0289 T0289.try20-opt2 126.1658 126.5416 0.3758 2.1133 2.1093 -0.0040 2.0382 2.0382 0.0000 -36.9707 -36.9707 0.0000 0.0000 0.0000 0.0000 T0289 T0289.try21-opt2 173.8946 173.7845 -0.1101 2.5732 2.5680 -0.0052 2.5419 2.5419 0.0000 -33.0619 -33.0619 0.0000 0.0000 0.0000 0.0000 T0289 T0289.try22-opt2 175.6119 175.6151 0.0032 2.5620 2.5605 -0.0015 2.5308 2.5308 0.0000 -33.2248 -33.2248 0.0000 0.0000 0.0000 0.0000 T0289 T0289.try23-opt2 118.8635 113.6637 -5.1998 2.1689 2.1670 -0.0019 2.1092 2.1092 0.0000 -38.1107 -38.1107 0.0000 0.0000 0.0000 0.0000 T0289 T0289.try24-opt2 129.1315 131.8003 2.6688 2.1943 2.1882 -0.0061 2.1207 2.1207 0.0000 -35.9121 -35.9121 0.0000 0.0000 0.0000 0.0000 T0289 T0289.try3-opt2 146.0452 145.0331 -1.0121 2.2278 2.2256 -0.0022 2.1599 2.1599 0.0000 -33.7134 -33.7134 0.0000 0.0000 0.0000 0.0000 T0289 T0289.try4-opt2 130.4907 132.8907 2.4000 2.1947 2.1932 -0.0015 2.1215 2.1215 0.0000 -35.6678 -35.6678 0.0000 0.0000 0.0000 0.0000 T0289 T0289.try5-opt2 132.0479 134.7755 2.7276 2.1940 2.1877 -0.0063 2.1194 2.1194 0.0000 -35.9121 -35.9121 0.0000 0.0000 0.0000 0.0000 T0289 T0289.try6-opt2 129.8862 133.7879 3.9017 2.1928 2.1880 -0.0048 2.1191 2.1191 0.0000 -35.9121 -35.9121 0.0000 0.0000 0.0000 0.0000 T0289 T0289.try7-opt2 144.3692 144.5635 0.1943 2.2132 2.2157 0.0025 2.1337 2.1337 0.0000 -33.4691 -33.4691 0.0000 0.0000 0.0000 0.0000 T0289 T0289.try8-opt2 123.3174 126.7483 3.4309 2.1094 2.1073 -0.0021 2.0371 2.0371 0.0000 -36.5635 -36.5635 0.0000 0.0000 0.0000 0.0000 T0289 T0289.try9-opt2 131.0527 130.7183 -0.3344 2.1547 2.1553 0.0006 2.0989 2.0989 0.0000 -37.2964 -37.2964 0.0000 0.0000 0.0000 0.0000 T0290 T0290.try1-opt2 -356.1872 -361.3948 -5.2076 0.4775 0.4521 -0.0254 -0.2960 -0.2960 0.0000 -96.8208 -96.8208 0.0000 0.0000 0.0000 0.0000 T0290 T0290.try2-opt2 -345.8345 -348.0010 -2.1665 0.6039 0.6070 0.0031 -0.0379 -0.0379 0.0000 -96.6763 -96.6763 0.0000 0.0000 0.0000 0.0000 T0290 T0290.try3-opt2 -349.6787 -355.9766 -6.2979 0.5777 0.5831 0.0054 -0.1134 -0.1134 0.0000 -96.6763 -96.6763 0.0000 0.0000 0.0000 0.0000 T0291 T0291.try1-opt2 -195.6609 -200.8075 -5.1466 1.3934 1.3906 -0.0028 1.3083 1.3083 0.0000 -76.8750 -76.8750 0.0000 0.0000 0.0000 0.0000 T0291 T0291.try2-opt2 -247.4098 -248.4074 -0.9976 1.0645 1.0662 0.0017 0.8822 0.8822 0.0000 -83.3929 -83.3929 0.0000 0.0000 0.0000 0.0000 T0291 T0291.try3-opt2 -245.9636 -248.8076 -2.8440 1.0664 1.0650 -0.0014 0.8769 0.8769 0.0000 -83.9286 -83.9286 0.0000 0.0000 0.0000 0.0000 T0291 T0291.try4-opt2 -245.6877 -250.8443 -5.1566 1.0779 1.0854 0.0075 0.9011 0.9011 0.0000 -83.6607 -83.6607 0.0000 0.0000 0.0000 0.0000 T0292 T0292.try1-opt2 56.0858 55.8203 -0.2655 2.9136 2.9175 0.0039 2.8819 2.8819 0.0000 -47.6815 -47.6815 0.0000 0.0000 0.0000 0.0000 T0292 T0292.try2-opt2 -152.0633 -150.9809 1.0824 1.2558 1.2729 0.0171 1.0745 1.0745 0.0000 -77.0161 -77.0161 0.0000 0.0000 0.0000 0.0000 T0292 T0292.try3-opt2 -149.1762 -147.3413 1.8349 1.2671 1.2664 -0.0007 1.0656 1.0656 0.0000 -76.8145 -76.8145 0.0000 0.0000 0.0000 0.0000 T0292 T0292.try4-opt2 -108.6880 -102.6424 6.0456 1.4618 1.4643 0.0025 1.3541 1.3541 0.0000 -62.6008 -62.6008 0.0000 0.0000 0.0000 0.0000 T0292 T0292.try5-opt2 -106.3083 -99.8520 6.4563 1.4645 1.4742 0.0097 1.3666 1.3666 0.0000 -61.2903 -61.2903 0.0000 0.0000 0.0000 0.0000 T0292 T0292.try6-opt2 -107.6285 -102.6693 4.9592 1.4728 1.4867 0.0139 1.3781 1.3781 0.0000 -60.7863 -60.7863 0.0000 0.0000 0.0000 0.0000 T0292 T0292.try7-opt2 -108.1529 -100.8487 7.3042 1.4719 1.4888 0.0169 1.3782 1.3782 0.0000 -60.6855 -60.6855 0.0000 0.0000 0.0000 0.0000 T0292_1 T0292.try1-opt2 -153.7618 -148.4901 5.2717 1.2946 1.3109 0.0163 1.1755 1.1755 0.0000 -79.2230 -79.2230 0.0000 0.0000 0.0000 0.0000 T0292_1 T0292.try2-opt2 -140.7202 -136.2011 4.5191 1.2918 1.3120 0.0202 1.1748 1.1748 0.0000 -77.5338 -77.5338 0.0000 0.0000 0.0000 0.0000 T0292_1 T0292.try3-opt2 -136.3269 -137.2938 -0.9669 1.3073 1.3052 -0.0021 1.1690 1.1690 0.0000 -78.3784 -78.3784 0.0000 0.0000 0.0000 0.0000 T0292_1 T0292.try4-opt2 -121.1962 -114.3427 6.8535 1.3212 1.3330 0.0118 1.2048 1.2048 0.0000 -68.0743 -68.0743 0.0000 0.0000 0.0000 0.0000 T0292_1 T0292.try5-opt2 -124.4642 -114.3169 10.1473 1.3150 1.3296 0.0146 1.2065 1.2065 0.0000 -67.7365 -67.7365 0.0000 0.0000 0.0000 0.0000 T0292_1 T0292.try6-opt2 -122.6479 -119.1680 3.4799 1.3162 1.3311 0.0149 1.2081 1.2081 0.0000 -67.3986 -67.3986 0.0000 0.0000 0.0000 0.0000 T0292_1 T0292.try7-opt2 -123.4739 -116.0241 7.4498 1.3168 1.3376 0.0208 1.2085 1.2085 0.0000 -67.3986 -67.3986 0.0000 0.0000 0.0000 0.0000 T0292_2 T0292.try1-opt2 -156.3094 -164.8659 -8.5565 1.3782 1.3825 0.0043 1.1048 1.1048 0.0000 -74.5000 -74.5000 0.0000 0.0000 0.0000 0.0000 T0292_2 T0292.try2-opt2 -185.1500 -188.5226 -3.3726 1.1470 1.1646 0.0176 0.8969 0.8969 0.0000 -78.5000 -78.5000 0.0000 0.0000 0.0000 0.0000 T0292_2 T0292.try3-opt2 -189.9276 -185.4972 4.4304 1.1581 1.1509 -0.0072 0.8706 0.8706 0.0000 -79.2500 -79.2500 0.0000 0.0000 0.0000 0.0000 T0292_2 T0292.try4-opt2 -175.8194 -174.3469 1.4725 1.1539 1.1581 0.0042 0.8380 0.8380 0.0000 -77.0000 -77.0000 0.0000 0.0000 0.0000 0.0000 T0292_2 T0292.try5-opt2 -176.2775 -178.2199 -1.9424 1.1498 1.1703 0.0205 0.8259 0.8259 0.0000 -77.5000 -77.5000 0.0000 0.0000 0.0000 0.0000 T0292_2 T0292.try6-opt2 -179.7836 -176.4970 3.2866 1.1631 1.1736 0.0105 0.8545 0.8545 0.0000 -76.7500 -76.7500 0.0000 0.0000 0.0000 0.0000 T0292_2 T0292.try7-opt2 -179.7394 -174.5945 5.1449 1.1643 1.1815 0.0172 0.8547 0.8547 0.0000 -76.7500 -76.7500 0.0000 0.0000 0.0000 0.0000 T0293 T0293.try1-opt2 219.7734 219.1561 -0.6173 2.9759 2.9768 0.0009 2.9536 2.9536 0.0000 -27.1396 -27.1396 0.0000 0.0000 0.0000 0.0000 T0293 T0293.try10-opt2 127.9821 131.5002 3.5181 2.6438 2.6453 0.0015 2.6122 2.6122 0.0000 -39.6396 -39.6396 0.0000 0.0000 0.0000 0.0000 T0293 T0293.try11-opt2 137.4522 137.4019 -0.0503 2.6475 2.6492 0.0017 2.6169 2.6169 0.0000 -40.3153 -40.3153 0.0000 0.0000 0.0000 0.0000 T0293 T0293.try12-opt2 135.6084 134.0246 -1.5838 2.6736 2.6738 0.0002 2.6431 2.6431 0.0000 -39.6396 -39.6396 0.0000 0.0000 0.0000 0.0000 T0293 T0293.try13-opt2 139.8291 138.5720 -1.2571 2.6469 2.6483 0.0014 2.6147 2.6147 0.0000 -39.0766 -39.0766 0.0000 0.0000 0.0000 0.0000 T0293 T0293.try14-opt2 135.8468 134.1844 -1.6624 2.6577 2.6584 0.0007 2.6273 2.6273 0.0000 -39.7523 -39.7523 0.0000 0.0000 0.0000 0.0000 T0293 T0293.try15-opt2 99.9651 98.9387 -1.0264 2.4282 2.4281 -0.0001 2.3861 2.3861 0.0000 -41.3288 -41.3288 0.0000 0.0000 0.0000 0.0000 T0293 T0293.try16-opt2 120.1226 120.5805 0.4579 2.6296 2.6319 0.0023 2.5980 2.5980 0.0000 -40.6532 -40.6532 0.0000 0.0000 0.0000 0.0000 T0293 T0293.try17-opt2 134.7637 134.7283 -0.0354 2.6451 2.6461 0.0010 2.6123 2.6123 0.0000 -39.6396 -39.6396 0.0000 0.0000 0.0000 0.0000 T0293 T0293.try2-opt2 212.6450 209.1879 -3.4571 2.8448 2.8470 0.0022 2.8341 2.8341 0.0000 -26.3514 -26.3514 0.0000 0.0000 0.0000 0.0000 T0293 T0293.try3-opt2 191.1036 193.5101 2.4065 2.8702 2.8722 0.0020 2.8297 2.8297 0.0000 -26.3514 -26.3514 0.0000 0.0000 0.0000 0.0000 T0293 T0293.try4-opt2 119.8091 123.6238 3.8147 2.4613 2.4589 -0.0024 2.4091 2.4091 0.0000 -39.0766 -39.0766 0.0000 0.0000 0.0000 0.0000 T0293 T0293.try5-opt2 134.0093 136.0470 2.0377 2.6684 2.6701 0.0017 2.6363 2.6363 0.0000 -39.6396 -39.6396 0.0000 0.0000 0.0000 0.0000 T0293 T0293.try6-opt2 130.5692 127.7210 -2.8482 2.6609 2.6608 -0.0001 2.6280 2.6280 0.0000 -39.8649 -39.8649 0.0000 0.0000 0.0000 0.0000 T0293 T0293.try7-opt2 129.5513 129.7337 0.1824 2.6562 2.6556 -0.0006 2.6244 2.6244 0.0000 -39.8649 -39.8649 0.0000 0.0000 0.0000 0.0000 T0293 T0293.try8-opt2 131.3967 130.0183 -1.3784 2.6528 2.6526 -0.0002 2.6215 2.6215 0.0000 -39.8649 -39.8649 0.0000 0.0000 0.0000 0.0000 T0293 T0293.try9-opt2 133.9945 134.8771 0.8826 2.6587 2.6591 0.0004 2.6282 2.6282 0.0000 -39.5270 -39.5270 0.0000 0.0000 0.0000 0.0000 T0294 T0294.try1-opt2 -142.0184 -136.0054 6.0130 1.5012 1.5027 0.0015 1.3751 1.3751 0.0000 -61.9159 -61.9159 0.0000 0.0000 0.0000 0.0000 T0294 T0294.try2-opt2 -132.4891 -132.0743 0.4148 1.4996 1.5051 0.0055 1.3722 1.3722 0.0000 -61.8380 -61.8380 0.0000 0.0000 0.0000 0.0000 T0294 dimer//try1-opt2 -144.9175 -138.2284 6.6891 1.4927 1.4888 -0.0039 1.3599 1.3599 0.0000 -63.0062 -63.0062 0.0000 0.0000 0.0000 0.0000 T0294 dimer//try2-opt2 -139.2670 -137.4299 1.8371 1.4837 1.4860 0.0023 1.3540 1.3540 0.0000 -63.3956 -63.3956 0.0000 0.0000 0.0000 0.0000 T0295 T0295.try1-opt2 -206.6107 -209.1862 -2.5755 1.2339 1.2305 -0.0034 1.0651 1.0651 0.0000 -68.9114 -68.9114 0.0000 0.0000 0.0000 0.0000 T0295 T0295.try2-opt2 -59.0575 -59.9916 -0.9341 2.7612 2.7638 0.0026 2.7233 2.7233 0.0000 -56.4576 -56.4576 0.0000 0.0000 0.0000 0.0000 T0295 T0295.try4-opt2 -201.7260 -200.8202 0.9058 1.3418 1.3478 0.0060 1.2267 1.2267 0.0000 -67.1587 -67.1587 0.0000 0.0000 0.0000 0.0000 T0295 T0295.try5-opt2 -202.4072 -200.1992 2.2080 1.3391 1.3462 0.0071 1.2267 1.2267 0.0000 -67.1587 -67.1587 0.0000 0.0000 0.0000 0.0000 T0295 T0295.try6-opt2 -203.2163 -199.5928 3.6235 1.3339 1.3557 0.0218 1.2169 1.2169 0.0000 -67.2509 -67.2509 0.0000 0.0000 0.0000 0.0000 T0295 T0295.try7-opt2 -203.4545 -202.5878 0.8667 1.3271 1.3373 0.0102 1.2090 1.2090 0.0000 -67.1587 -67.1587 0.0000 0.0000 0.0000 0.0000 T0296 T0296.try10-opt2 298.1747 297.1736 -1.0011 3.2935 3.2944 0.0009 3.2773 3.2773 0.0000 -8.4746 -8.4746 0.0000 0.0000 0.0000 0.0000 T0296 T0296.try11-opt2 307.1243 308.2636 1.1393 3.2560 3.2573 0.0013 3.2366 3.2366 0.0000 -6.3559 -6.3559 0.0000 0.0000 0.0000 0.0000 T0296 T0296.try12-opt2 288.1111 286.8312 -1.2799 3.2517 3.2500 -0.0017 3.2260 3.2260 0.0000 -5.6295 -5.6295 0.0000 0.0000 0.0000 0.0000 T0296 T0296.try13-opt2 339.1390 339.6334 0.4944 3.2474 3.2474 0.0000 3.2264 3.2264 0.0000 -6.5981 -6.5981 0.0000 0.0000 0.0000 0.0000 T0296 T0296.try14-opt2 282.9697 286.1525 3.1828 3.0250 3.0268 0.0018 2.9948 2.9948 0.0000 -7.3850 -7.3850 0.0000 0.0000 0.0000 0.0000 T0296 T0296.try15-opt2 300.8533 301.8303 0.9770 3.2549 3.2557 0.0008 3.2511 3.2511 0.0000 -8.9588 -8.9588 0.0000 0.0000 0.0000 0.0000 T0296 T0296.try16-opt2 270.7726 270.4440 -0.3286 3.1364 3.1366 0.0002 3.1233 3.1233 0.0000 -7.7482 -7.7482 0.0000 0.0000 0.0000 0.0000 T0296 T0296.try17-opt2 307.3307 307.5996 0.2689 3.1780 3.1763 -0.0017 3.1642 3.1642 0.0000 -5.8111 -5.8111 0.0000 0.0000 0.0000 0.0000 T0296 T0296.try18-opt2 312.6015 315.2772 2.6757 3.2105 3.2106 0.0001 3.1901 3.1901 0.0000 -5.8111 -5.8111 0.0000 0.0000 0.0000 0.0000 T0296 T0296.try19-opt2 310.1464 310.7165 0.5701 3.2917 3.2920 0.0003 3.2750 3.2750 0.0000 -5.7506 -5.7506 0.0000 0.0000 0.0000 0.0000 T0296 T0296.try2-opt2 276.4410 276.0019 -0.4391 3.1750 3.1761 0.0011 3.1597 3.1597 0.0000 -8.3535 -8.3535 0.0000 0.0000 0.0000 0.0000 T0296 T0296.try20-opt2 322.6076 321.8534 -0.7542 3.2956 3.2961 0.0005 3.2842 3.2842 0.0000 -5.5085 -5.5085 0.0000 0.0000 0.0000 0.0000 T0296 T0296.try21-opt2 242.8540 247.6547 4.8007 2.9532 2.9542 0.0010 2.9409 2.9409 0.0000 -11.9249 -11.9249 0.0000 0.0000 0.0000 0.0000 T0296 T0296.try3-opt2 282.8833 282.6152 -0.2681 3.1403 3.1414 0.0011 3.1295 3.1295 0.0000 -8.6562 -8.6562 0.0000 0.0000 0.0000 0.0000 T0296 T0296.try5-opt2 270.5194 271.7162 1.1968 3.1678 3.1697 0.0019 3.1494 3.1494 0.0000 -8.0508 -8.0508 0.0000 0.0000 0.0000 0.0000 T0296 T0296.try6-opt2 319.0444 320.5729 1.5285 3.3722 3.3720 -0.0002 3.3620 3.3620 0.0000 -7.0218 -7.0218 0.0000 0.0000 0.0000 0.0000 T0296 T0296.try7-opt2 284.8698 284.5660 -0.3038 3.2041 3.2048 0.0007 3.1989 3.1989 0.0000 -8.4140 -8.4140 0.0000 0.0000 0.0000 0.0000 T0296 T0296.try8-opt2 305.5810 304.8675 -0.7135 3.3353 3.3344 -0.0009 3.3179 3.3179 0.0000 -5.6295 -5.6295 0.0000 0.0000 0.0000 0.0000 T0297 T0297.try1-opt2 -90.5569 -92.4920 -1.9351 1.6131 1.6083 -0.0048 1.3176 1.3176 0.0000 -64.2180 -64.2180 0.0000 0.0000 0.0000 0.0000 T0297 T0297.try2-opt2 -71.5050 -73.5756 -2.0706 1.6529 1.6514 -0.0015 1.3652 1.3652 0.0000 -62.5592 -62.5592 0.0000 0.0000 0.0000 0.0000 T0297 T0297.try3-opt2 -69.5363 -73.5383 -4.0020 1.6418 1.6460 0.0042 1.4333 1.4333 0.0000 -63.2701 -63.2701 0.0000 0.0000 0.0000 0.0000 T0297 T0297.try4-opt2 -74.9127 -73.2475 1.6652 1.6435 1.6419 -0.0016 1.4366 1.4366 0.0000 -63.8626 -63.8626 0.0000 0.0000 0.0000 0.0000 T0297 T0297.try5-opt2 -104.6146 -103.6729 0.9417 1.5193 1.5192 -0.0001 1.1528 1.1528 0.0000 -65.9953 -65.9953 0.0000 0.0000 0.0000 0.0000 T0297 T0297.try6-opt2 -77.0312 -75.1378 1.8934 1.6407 1.6414 0.0007 1.4344 1.4344 0.0000 -63.9810 -63.9810 0.0000 0.0000 0.0000 0.0000 T0298 T0298.try1-opt2 -123.9935 -124.8153 -0.8218 1.2620 1.2616 -0.0004 0.9901 0.9901 0.0000 -65.9910 -65.9910 0.0000 0.0000 0.0000 0.0000 T0298 T0298.try2-opt2 -125.2425 -121.0324 4.2101 1.2626 1.2557 -0.0069 0.9872 0.9872 0.0000 -65.9159 -65.9159 0.0000 0.0000 0.0000 0.0000 T0298 T0298.try3-opt2 -109.7705 -107.5750 2.1955 1.3305 1.3252 -0.0053 1.0555 1.0555 0.0000 -66.2162 -66.2162 0.0000 0.0000 0.0000 0.0000 T0298 T0298.try4-opt2 -74.6866 -74.5978 0.0888 1.6759 1.6775 0.0016 1.5654 1.5654 0.0000 -63.5135 -63.5135 0.0000 0.0000 0.0000 0.0000 T0298 T0298.try5-opt2 -119.6440 -117.0567 2.5873 1.2882 1.2871 -0.0011 1.0123 1.0123 0.0000 -67.7928 -67.7928 0.0000 0.0000 0.0000 0.0000 T0298 T0298.try6-opt2 -119.5262 -117.9728 1.5534 1.2941 1.2902 -0.0039 1.0465 1.0465 0.0000 -64.7147 -64.7147 0.0000 0.0000 0.0000 0.0000 T0298 T0298.try7-opt2 -121.8054 -118.3233 3.4821 1.2875 1.2899 0.0024 1.0380 1.0380 0.0000 -64.7898 -64.7898 0.0000 0.0000 0.0000 0.0000 T0298 T0298.try8-opt2 -152.4997 -149.6983 2.8014 1.2469 1.2603 0.0134 1.0111 1.0111 0.0000 -68.0931 -68.0931 0.0000 0.0000 0.0000 0.0000 T0298 T0298.try9-opt2 -163.5838 -162.3202 1.2636 1.1895 1.1923 0.0028 0.9398 0.9398 0.0000 -69.1441 -69.1441 0.0000 0.0000 0.0000 0.0000 T0298 dimer//try1-opt2 -121.2520 -121.3356 -0.0836 1.2792 1.2856 0.0064 1.0395 1.0395 0.0000 -64.7898 -64.7898 0.0000 0.0000 0.0000 0.0000 T0299 T0299.try1-opt2 285.0991 287.2844 2.1853 2.7316 2.7329 0.0013 2.6912 2.6912 0.0000 -14.1243 -14.1243 0.0000 0.0000 0.0000 0.0000 T0299 T0299.try10-opt2 268.9903 269.1358 0.1455 2.9133 2.9119 -0.0014 2.8689 2.8689 0.0000 -11.8644 -11.8644 0.0000 0.0000 0.0000 0.0000 T0299 T0299.try11-opt2 273.0090 274.1022 1.0932 2.9344 2.9339 -0.0005 2.9053 2.9053 0.0000 -10.3107 -10.3107 0.0000 0.0000 0.0000 0.0000 T0299 T0299.try12-opt2 254.0538 253.0321 -1.0217 2.8313 2.8323 0.0010 2.8046 2.8046 0.0000 -13.2768 -13.2768 0.0000 0.0000 0.0000 0.0000 T0299 T0299.try13-opt2 287.1673 283.9242 -3.2431 3.0907 3.0916 0.0009 3.0608 3.0608 0.0000 -11.7232 -11.7232 0.0000 0.0000 0.0000 0.0000 T0299 T0299.try14-opt2 254.1407 253.9245 -0.2162 2.8511 2.8515 0.0004 2.8086 2.8086 0.0000 -14.2655 -14.2655 0.0000 0.0000 0.0000 0.0000 T0299 T0299.try15-opt2 260.1045 261.4636 1.3591 2.8197 2.8241 0.0044 2.7775 2.7775 0.0000 -13.8418 -13.8418 0.0000 0.0000 0.0000 0.0000 T0299 T0299.try16-opt2 294.4075 293.7559 -0.6516 2.8279 2.8294 0.0015 2.7860 2.7860 0.0000 -11.8644 -11.8644 0.0000 0.0000 0.0000 0.0000 T0299 T0299.try17-opt2 286.7704 286.7034 -0.0670 2.8380 2.8382 0.0002 2.8090 2.8090 0.0000 -11.5819 -11.5819 0.0000 0.0000 0.0000 0.0000 T0299 T0299.try18-opt2 287.2340 285.3699 -1.8641 2.8805 2.8792 -0.0013 2.8516 2.8516 0.0000 -12.2881 -12.2881 0.0000 0.0000 0.0000 0.0000 T0299 T0299.try19-opt2 297.7738 295.2805 -2.4933 2.8765 2.8740 -0.0025 2.8312 2.8312 0.0000 -10.3107 -10.3107 0.0000 0.0000 0.0000 0.0000 T0299 T0299.try2-opt2 282.7717 282.3521 -0.4196 2.7300 2.7291 -0.0009 2.6792 2.6792 0.0000 -13.5593 -13.5593 0.0000 0.0000 0.0000 0.0000 T0299 T0299.try20-opt2 286.3799 288.5152 2.1353 2.8182 2.8191 0.0009 2.7890 2.7890 0.0000 -12.1469 -12.1469 0.0000 0.0000 0.0000 0.0000 T0299 T0299.try21-opt2 298.1840 295.6274 -2.5566 2.8752 2.8776 0.0024 2.8316 2.8316 0.0000 -10.3107 -10.3107 0.0000 0.0000 0.0000 0.0000 T0299 T0299.try22-opt2 283.5909 285.4832 1.8923 2.8192 2.8186 -0.0006 2.7882 2.7882 0.0000 -12.1469 -12.1469 0.0000 0.0000 0.0000 0.0000 T0299 T0299.try23-opt2 255.3258 254.8677 -0.4581 2.8508 2.8504 -0.0004 2.8067 2.8067 0.0000 -13.9831 -13.9831 0.0000 0.0000 0.0000 0.0000 T0299 T0299.try24-opt2 249.1211 247.4635 -1.6576 2.8030 2.8028 -0.0002 2.7679 2.7679 0.0000 -13.9831 -13.9831 0.0000 0.0000 0.0000 0.0000 T0299 T0299.try3-opt2 305.2543 304.7416 -0.5127 2.9539 2.9527 -0.0012 2.9055 2.9055 0.0000 -10.7345 -10.7345 0.0000 0.0000 0.0000 0.0000 T0299 T0299.try4-opt2 303.9497 302.9031 -1.0466 2.9135 2.9131 -0.0004 2.8619 2.8619 0.0000 -10.0282 -10.0282 0.0000 0.0000 0.0000 0.0000 T0299 T0299.try5-opt2 259.5158 258.5554 -0.9604 2.8809 2.8801 -0.0008 2.8454 2.8454 0.0000 -11.1582 -11.1582 0.0000 0.0000 0.0000 0.0000 T0299 T0299.try6-opt2 303.5454 305.0850 1.5396 2.9103 2.9096 -0.0007 2.8585 2.8585 0.0000 -9.7458 -9.7458 0.0000 0.0000 0.0000 0.0000 T0299 T0299.try7-opt2 251.2148 248.0039 -3.2109 2.8039 2.8030 -0.0009 2.7695 2.7695 0.0000 -13.8418 -13.8418 0.0000 0.0000 0.0000 0.0000 T0299 T0299.try8-opt2 260.4473 263.6937 3.2464 2.9171 2.9180 0.0009 2.8832 2.8832 0.0000 -14.2655 -14.2655 0.0000 0.0000 0.0000 0.0000 T0299 T0299.try9-opt2 304.3692 304.6099 0.2407 2.9074 2.9041 -0.0033 2.8640 2.8640 0.0000 -10.0282 -10.0282 0.0000 0.0000 0.0000 0.0000 T0300 T0300.try1-opt2 156.1425 153.3406 -2.8019 2.8841 2.8829 -0.0012 2.8781 2.8781 0.0000 -25.8427 -25.8427 0.0000 0.0000 0.0000 0.0000 T0300 T0300.try10-opt2 62.8654 61.7950 -1.0704 2.3693 2.3685 -0.0008 2.2816 2.2816 0.0000 -40.1685 -40.1685 0.0000 0.0000 0.0000 0.0000 T0300 T0300.try11-opt2 118.1816 115.8031 -2.3785 2.7167 2.7187 0.0020 2.6566 2.6566 0.0000 -27.2472 -27.2472 0.0000 0.0000 0.0000 0.0000 T0300 T0300.try12-opt2 100.0960 94.3216 -5.7744 2.6985 2.7044 0.0059 2.6471 2.6471 0.0000 -33.1461 -33.1461 0.0000 0.0000 0.0000 0.0000 T0300 T0300.try13-opt2 115.3758 108.9812 -6.3946 2.6084 2.6102 0.0018 2.5419 2.5419 0.0000 -28.9326 -28.9326 0.0000 0.0000 0.0000 0.0000 T0300 T0300.try15-opt2 84.3949 79.4632 -4.9317 2.6664 2.6656 -0.0008 2.5928 2.5928 0.0000 -41.8539 -41.8539 0.0000 0.0000 0.0000 0.0000 T0300 T0300.try16-opt2 81.5429 77.8960 -3.6469 2.5842 2.5841 -0.0001 2.4995 2.4995 0.0000 -34.5506 -34.5506 0.0000 0.0000 0.0000 0.0000 T0300 T0300.try2-opt2 113.7897 112.0594 -1.7303 2.7554 2.7579 0.0025 2.7039 2.7039 0.0000 -30.6180 -30.6180 0.0000 0.0000 0.0000 0.0000 T0300 T0300.try3-opt2 83.8157 83.6368 -0.1789 2.6683 2.6645 -0.0038 2.5944 2.5944 0.0000 -39.0449 -39.0449 0.0000 0.0000 0.0000 0.0000 T0300 T0300.try4-opt2 77.6381 74.5161 -3.1220 2.4995 2.4979 -0.0016 2.4246 2.4246 0.0000 -32.5843 -32.5843 0.0000 0.0000 0.0000 0.0000 T0300 T0300.try5-opt2 87.3335 80.1474 -7.1861 2.6892 2.6887 -0.0005 2.6164 2.6164 0.0000 -42.4157 -42.4157 0.0000 0.0000 0.0000 0.0000 T0300 T0300.try6-opt2 80.1426 75.1594 -4.9832 2.6622 2.6642 0.0020 2.5947 2.5947 0.0000 -43.5393 -43.5393 0.0000 0.0000 0.0000 0.0000 T0300 T0300.try7-opt2 82.1647 82.7689 0.6042 2.5675 2.5643 -0.0032 2.4973 2.4973 0.0000 -36.2360 -36.2360 0.0000 0.0000 0.0000 0.0000 T0300 T0300.try8-opt2 70.4449 68.9734 -1.4715 2.5357 2.5375 0.0018 2.4580 2.4580 0.0000 -32.5843 -32.5843 0.0000 0.0000 0.0000 0.0000 T0300 T0300.try9-opt2 78.0345 71.8719 -6.1626 2.5292 2.5354 0.0062 2.4558 2.4558 0.0000 -33.7079 -33.7079 0.0000 0.0000 0.0000 0.0000 T0300 dimer//try1-opt2 86.8589 87.6711 0.8122 2.6659 2.6634 -0.0025 2.5949 2.5949 0.0000 -39.0449 -39.0449 0.0000 0.0000 0.0000 0.0000 T0300 dimer//try2-opt2 84.4269 89.4755 5.0486 2.6484 2.6424 -0.0060 2.5880 2.5880 0.0000 -38.4831 -38.4831 0.0000 0.0000 0.0000 0.0000 T0300 dimer//try3-opt2 80.1430 74.8127 -5.3303 2.6252 2.6254 0.0002 2.5645 2.5645 0.0000 -39.6067 -39.6067 0.0000 0.0000 0.0000 0.0000 T0300 dimer//try4-opt2 79.3124 78.2261 -1.0863 2.5790 2.5816 0.0026 2.5101 2.5101 0.0000 -39.6067 -39.6067 0.0000 0.0000 0.0000 0.0000 T0300 dimer//try5-opt2 87.2695 82.5124 -4.7571 2.6706 2.6687 -0.0019 2.6013 2.6013 0.0000 -39.6067 -39.6067 0.0000 0.0000 0.0000 0.0000 T0300 dimer//try6-opt2 82.5366 80.7287 -1.8079 2.6499 2.6530 0.0031 2.5914 2.5914 0.0000 -38.4831 -38.4831 0.0000 0.0000 0.0000 0.0000 T0300 dimer//try7-opt2 88.0318 82.6933 -5.3385 2.6642 2.6633 -0.0009 2.5948 2.5948 0.0000 -39.0449 -39.0449 0.0000 0.0000 0.0000 0.0000 T0300 dimer//try8-opt2 79.5568 77.6170 -1.9398 2.4279 2.4180 -0.0099 2.3196 2.3196 0.0000 -30.6180 -30.6180 0.0000 0.0000 0.0000 0.0000 T0301 T0301.try1-opt2 194.5470 193.4096 -1.1374 2.6103 2.6117 0.0014 2.5775 2.5775 0.0000 -21.8670 -21.8670 0.0000 0.0000 0.0000 0.0000 T0301 T0301.try10-opt2 193.1161 192.0855 -1.0306 2.6121 2.6110 -0.0011 2.5741 2.5741 0.0000 -21.4834 -21.4834 0.0000 0.0000 0.0000 0.0000 T0301 T0301.try11-opt2 224.3310 224.2742 -0.0568 2.7237 2.7252 0.0015 2.6927 2.6927 0.0000 -17.0077 -17.0077 0.0000 0.0000 0.0000 0.0000 T0301 T0301.try11-opt2.gromacs0 226.5833 226.1625 -0.4208 2.7234 2.7251 0.0017 2.6925 2.6925 0.0000 -17.4552 -17.4552 0.0000 0.0000 0.0000 0.0000 T0301 T0301.try12-opt2 221.3094 224.3134 3.0040 2.5350 2.5343 -0.0007 2.5003 2.5003 0.0000 -21.5473 -21.5473 0.0000 0.0000 0.0000 0.0000 T0301 T0301.try12-opt2.gromacs0 224.8879 225.5827 0.6948 2.5352 2.5337 -0.0015 2.5008 2.5008 0.0000 -21.6113 -21.6113 0.0000 0.0000 0.0000 0.0000 T0301 T0301.try13-opt2 194.9411 195.6765 0.7354 2.5815 2.5842 0.0027 2.5440 2.5440 0.0000 -22.8261 -22.8261 0.0000 0.0000 0.0000 0.0000 T0301 T0301.try13-opt2.gromacs0 198.8099 199.8834 1.0735 2.5812 2.5806 -0.0006 2.5435 2.5435 0.0000 -22.8900 -22.8900 0.0000 0.0000 0.0000 0.0000 T0301 T0301.try14-opt2 221.3679 221.2251 -0.1428 2.5405 2.5414 0.0009 2.5084 2.5084 0.0000 -21.3555 -21.3555 0.0000 0.0000 0.0000 0.0000 T0301 T0301.try14-opt2.gromacs0 222.5010 223.2666 0.7656 2.5406 2.5414 0.0008 2.5087 2.5087 0.0000 -21.2276 -21.2276 0.0000 0.0000 0.0000 0.0000 T0301 T0301.try15-opt2 237.0807 239.5511 2.4704 2.7085 2.7096 0.0011 2.6948 2.6948 0.0000 -18.5422 -18.5422 0.0000 0.0000 0.0000 0.0000 T0301 T0301.try15-opt2.gromacs0 238.5409 236.5042 -2.0367 2.7069 2.7072 0.0003 2.6926 2.6926 0.0000 -18.8619 -18.8619 0.0000 0.0000 0.0000 0.0000 T0301 T0301.try16-opt2 231.2827 232.9017 1.6190 2.6740 2.6760 0.0020 2.6564 2.6564 0.0000 -22.1867 -22.1867 0.0000 0.0000 0.0000 0.0000 T0301 T0301.try16-opt2.gromacs0 232.3915 230.8844 -1.5071 2.6727 2.6722 -0.0005 2.6549 2.6549 0.0000 -22.5064 -22.5064 0.0000 0.0000 0.0000 0.0000 T0301 T0301.try2-opt2 188.9587 190.7035 1.7448 2.6168 2.6166 -0.0002 2.5861 2.5861 0.0000 -22.2506 -22.2506 0.0000 0.0000 0.0000 0.0000 T0301 T0301.try3-opt2 233.5869 236.1971 2.6102 2.7584 2.7600 0.0016 2.7438 2.7438 0.0000 -18.6061 -18.6061 0.0000 0.0000 0.0000 0.0000 T0301 T0301.try4-opt2 271.8821 275.4957 3.6136 3.1217 3.1231 0.0014 3.1194 3.1194 0.0000 -15.7289 -15.7289 0.0000 0.0000 0.0000 0.0000 T0301 T0301.try5-opt2 190.6862 189.3793 -1.3069 2.6032 2.6062 0.0030 2.5731 2.5731 0.0000 -22.3785 -22.3785 0.0000 0.0000 0.0000 0.0000 T0301 T0301.try6-opt2 189.4602 189.7174 0.2572 2.5984 2.5995 0.0011 2.5676 2.5676 0.0000 -22.4425 -22.4425 0.0000 0.0000 0.0000 0.0000 T0301 T0301.try7-opt2 191.5987 190.7239 -0.8748 2.5991 2.6009 0.0018 2.5673 2.5673 0.0000 -22.1867 -22.1867 0.0000 0.0000 0.0000 0.0000 T0301 T0301.try8-opt2 218.7019 219.0965 0.3946 2.5125 2.5130 0.0005 2.4767 2.4767 0.0000 -21.6113 -21.6113 0.0000 0.0000 0.0000 0.0000 T0301 T0301.try8-opt2.gromacs0 219.9676 222.0558 2.0882 2.5124 2.5125 0.0001 2.4766 2.4766 0.0000 -21.6113 -21.6113 0.0000 0.0000 0.0000 0.0000 T0301 T0301.try9-opt2 194.6036 192.2830 -2.3206 2.5064 2.5142 0.0078 2.4796 2.4796 0.0000 -25.3836 -25.3836 0.0000 0.0000 0.0000 0.0000 T0301 T0301.try9-opt2.gromacs0 194.8118 193.0054 -1.8064 2.5065 2.5119 0.0054 2.4797 2.4797 0.0000 -25.3836 -25.3836 0.0000 0.0000 0.0000 0.0000 T0302 T0302.try1-opt2 -138.6896 -127.4951 11.1945 1.1105 1.1010 -0.0095 0.9183 0.9183 0.0000 -67.9924 -67.9924 0.0000 0.0000 0.0000 0.0000 T0302 T0302.try2-opt2 -144.3604 -143.2489 1.1115 1.0951 1.0703 -0.0248 0.8391 0.8391 0.0000 -69.1288 -69.1288 0.0000 0.0000 0.0000 0.0000 T0303 T0303.try1-opt2 -8.5290 -7.8206 0.7084 2.0048 2.0071 0.0023 1.9142 1.9142 0.0000 -54.0179 -54.0179 0.0000 0.0000 0.0000 0.0000 T0303 T0303.try10-opt2 -68.7197 -71.1554 -2.4357 1.6819 1.6822 0.0003 1.5656 1.5656 0.0000 -59.0402 -59.0402 0.0000 0.0000 0.0000 0.0000 T0303 T0303.try11-opt2 -1.7245 -0.9791 0.7454 2.0106 2.0050 -0.0056 1.9084 1.9084 0.0000 -53.9062 -53.9062 0.0000 0.0000 0.0000 0.0000 T0303 T0303.try11-opt2.gromacs0 0.4764 0.9591 0.4827 2.0106 2.0040 -0.0066 1.9088 1.9088 0.0000 -53.7946 -53.7946 0.0000 0.0000 0.0000 0.0000 T0303 T0303.try12-opt2 -133.4425 -137.4836 -4.0411 1.2965 1.2790 -0.0175 1.0966 1.0966 0.0000 -64.1741 -64.1741 0.0000 0.0000 0.0000 0.0000 T0303 T0303.try12-opt2.gromacs0 -131.6955 -138.5612 -6.8657 1.2960 1.2746 -0.0214 1.0970 1.0970 0.0000 -63.6161 -63.6161 0.0000 0.0000 0.0000 0.0000 T0303 T0303.try13-opt2 -138.2811 -141.8069 -3.5258 1.2609 1.2544 -0.0065 1.0894 1.0894 0.0000 -66.9643 -66.9643 0.0000 0.0000 0.0000 0.0000 T0303 T0303.try13-opt2.gromacs0 -133.6853 -136.9522 -3.2669 1.2598 1.2503 -0.0095 1.0887 1.0887 0.0000 -67.1875 -67.1875 0.0000 0.0000 0.0000 0.0000 T0303 T0303.try14-opt2 -133.9544 -137.1532 -3.1988 1.3513 1.3583 0.0070 1.2027 1.2027 0.0000 -65.2902 -65.2902 0.0000 0.0000 0.0000 0.0000 T0303 T0303.try14-opt2.gromacs0 -132.2066 -133.9708 -1.7642 1.3508 1.3589 0.0081 1.2016 1.2016 0.0000 -64.2857 -64.2857 0.0000 0.0000 0.0000 0.0000 T0303 T0303.try15-opt2 -57.2976 -57.3893 -0.0917 1.5025 1.5066 0.0041 1.3692 1.3692 0.0000 -55.8036 -55.8036 0.0000 0.0000 0.0000 0.0000 T0303 T0303.try15-opt2.gromacs0 -58.1015 -57.6564 0.4451 1.5024 1.5075 0.0051 1.3679 1.3679 0.0000 -55.8036 -55.8036 0.0000 0.0000 0.0000 0.0000 T0303 T0303.try16-opt2 -107.7163 -109.0455 -1.3292 1.5091 1.5022 -0.0069 1.3431 1.3431 0.0000 -64.0625 -64.0625 0.0000 0.0000 0.0000 0.0000 T0303 T0303.try16-opt2.gromacs0 -108.8941 -111.4204 -2.5263 1.5083 1.5029 -0.0054 1.3426 1.3426 0.0000 -64.2857 -64.2857 0.0000 0.0000 0.0000 0.0000 T0303 T0303.try17-opt2 -73.3371 -78.8291 -5.4920 1.6759 1.6795 0.0036 1.5617 1.5617 0.0000 -59.7098 -59.7098 0.0000 0.0000 0.0000 0.0000 T0303 T0303.try17-opt2.gromacs0 -72.0302 -76.2495 -4.2193 1.6758 1.6680 -0.0078 1.5612 1.5612 0.0000 -59.7098 -59.7098 0.0000 0.0000 0.0000 0.0000 T0303 T0303.try2-opt2 -11.2244 -10.6245 0.5999 2.0022 2.0035 0.0013 1.9121 1.9121 0.0000 -54.4643 -54.4643 0.0000 0.0000 0.0000 0.0000 T0303 T0303.try3-opt2 -159.1320 -159.4233 -0.2913 1.2348 1.2388 0.0040 1.0193 1.0193 0.0000 -70.3125 -70.3125 0.0000 0.0000 0.0000 0.0000 T0303 T0303.try4-opt2 4.8274 4.3130 -0.5144 2.0672 2.0647 -0.0025 1.9705 1.9705 0.0000 -52.2321 -52.2321 0.0000 0.0000 0.0000 0.0000 T0303 T0303.try5-opt2 30.4173 32.1261 1.7088 2.0831 2.0829 -0.0002 1.9959 1.9959 0.0000 -49.1071 -49.1071 0.0000 0.0000 0.0000 0.0000 T0303 T0303.try6-opt2 124.9591 124.6934 -0.2657 2.9106 2.9122 0.0016 2.8846 2.8846 0.0000 -41.0714 -41.0714 0.0000 0.0000 0.0000 0.0000 T0303 T0303.try7-opt2 -115.8811 -118.0591 -2.1780 1.4930 1.4879 -0.0051 1.3288 1.3288 0.0000 -65.5134 -65.5134 0.0000 0.0000 0.0000 0.0000 T0303 T0303.try8-opt2 -67.8978 -65.8676 2.0302 1.6950 1.7019 0.0069 1.5896 1.5896 0.0000 -58.4821 -58.4821 0.0000 0.0000 0.0000 0.0000 T0303 T0303.try9-opt2 -112.1376 -114.7198 -2.5822 1.5002 1.4836 -0.0166 1.3307 1.3307 0.0000 -64.9554 -64.9554 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try1-opt2 331.0224 330.7043 -0.3181 2.8243 2.8232 -0.0011 2.7854 2.7854 0.0000 -12.1495 -12.1495 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try10-opt2 253.0291 253.0864 0.0573 2.7018 2.6998 -0.0020 2.6658 2.6658 0.0000 -14.9533 -14.9533 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try11-opt2 289.2357 290.2001 0.9644 2.5624 2.5667 0.0043 2.5229 2.5229 0.0000 -12.8505 -12.8505 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try12-opt2 324.8097 324.6941 -0.1156 2.7735 2.7725 -0.0010 2.7405 2.7405 0.0000 -12.3832 -12.3832 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try13-opt2 269.5190 269.7576 0.2386 2.5532 2.5601 0.0069 2.5118 2.5118 0.0000 -14.9533 -14.9533 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try14-opt2 283.9347 282.7053 -1.2294 2.4943 2.4976 0.0033 2.4027 2.4027 0.0000 -19.1589 -19.1589 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try14-opt2.gromacs0 282.5765 278.8808 -3.6957 2.4938 2.4946 0.0008 2.4019 2.4019 0.0000 -19.3925 -19.3925 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try16-opt2 308.8085 306.8542 -1.9543 2.6760 2.6749 -0.0011 2.6349 2.6349 0.0000 -12.8505 -12.8505 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try16-opt2.gromacs0 309.2504 310.7109 1.4605 2.6757 2.6762 0.0005 2.6348 2.6348 0.0000 -12.8505 -12.8505 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try17-opt2 195.4002 198.7078 3.3076 2.6443 2.6475 0.0032 2.6175 2.6175 0.0000 -26.1682 -26.1682 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try17-opt2.gromacs0 201.5279 201.6139 0.0860 2.6439 2.6457 0.0018 2.6173 2.6173 0.0000 -26.8692 -26.8692 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try18-opt2 226.5825 226.9669 0.3844 2.6086 2.6151 0.0065 2.5370 2.5370 0.0000 -19.8598 -19.8598 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try18-opt2.gromacs0 232.1458 232.2969 0.1511 2.6083 2.6141 0.0058 2.5366 2.5366 0.0000 -19.8598 -19.8598 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try19-opt2 215.6150 216.5221 0.9071 2.7004 2.7003 -0.0001 2.6532 2.6532 0.0000 -17.7570 -17.7570 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try19-opt2.gromacs0 212.9163 212.5768 -0.3395 2.7003 2.6983 -0.0020 2.6530 2.6530 0.0000 -17.9907 -17.9907 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try2-opt2 187.2767 185.9373 -1.3394 2.6432 2.6457 0.0025 2.6130 2.6130 0.0000 -25.2336 -25.2336 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try20-opt2 267.4610 272.1876 4.7266 2.5498 2.5486 -0.0012 2.4716 2.4716 0.0000 -17.7570 -17.7570 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try20-opt2.gromacs0 269.6633 272.9928 3.3295 2.5498 2.5554 0.0056 2.4723 2.4723 0.0000 -17.9907 -17.9907 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try21-opt2 249.6671 252.9393 3.2722 2.7022 2.6981 -0.0041 2.6505 2.6505 0.0000 -17.2897 -17.2897 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try21-opt2.gromacs0 249.1742 257.7616 8.5874 2.7020 2.7025 0.0005 2.6512 2.6512 0.0000 -17.0561 -17.0561 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try22-opt2 230.9136 235.9873 5.0737 2.7739 2.7761 0.0022 2.7434 2.7434 0.0000 -20.7944 -20.7944 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try22-opt2.gromacs0 233.8520 239.6842 5.8322 2.7736 2.7762 0.0026 2.7439 2.7439 0.0000 -21.2617 -21.2617 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try23-opt2 272.2267 275.6115 3.3848 2.5536 2.5576 0.0040 2.5129 2.5129 0.0000 -14.9533 -14.9533 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try23-opt2.gromacs0 274.0977 272.8829 -1.2148 2.5539 2.5563 0.0024 2.5132 2.5132 0.0000 -15.1869 -15.1869 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try24-opt2 268.0133 268.3085 0.2952 2.5529 2.5574 0.0045 2.5132 2.5132 0.0000 -14.7196 -14.7196 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try24-opt2.gromacs0 269.3764 268.8955 -0.4809 2.5534 2.5587 0.0053 2.5137 2.5137 0.0000 -14.7196 -14.7196 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try26-opt2 271.5387 274.1260 2.5873 2.5494 2.5485 -0.0009 2.4730 2.4730 0.0000 -17.9907 -17.9907 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try26-opt2.gromacs0 270.2419 272.6222 2.3803 2.5495 2.5481 -0.0014 2.4729 2.4729 0.0000 -17.9907 -17.9907 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try27-opt2 263.1088 259.7583 -3.3505 2.7132 2.7128 -0.0004 2.6790 2.6790 0.0000 -17.0561 -17.0561 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try27-opt2.gromacs0 261.3154 255.4988 -5.8166 2.7133 2.7139 0.0006 2.6790 2.6790 0.0000 -17.0561 -17.0561 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try28-opt2 327.0674 329.7168 2.6494 2.7738 2.7717 -0.0021 2.7415 2.7415 0.0000 -11.9159 -11.9159 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try28-opt2.gromacs0 324.2435 325.1123 0.8688 2.7735 2.7712 -0.0023 2.7414 2.7414 0.0000 -12.1495 -12.1495 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try29-opt2 251.5823 251.2736 -0.3087 2.7537 2.7549 0.0012 2.6899 2.6899 0.0000 -17.9907 -17.9907 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try29-opt2.gromacs0 245.8869 244.8209 -1.0660 2.7539 2.7565 0.0026 2.6900 2.6900 0.0000 -17.9907 -17.9907 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try3-opt2 127.9611 123.0047 -4.9564 2.3581 2.3593 0.0012 2.2763 2.2763 0.0000 -30.6075 -30.6075 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try30-opt2 218.7132 221.5341 2.8209 2.6114 2.6029 -0.0085 2.5622 2.5622 0.0000 -21.7290 -21.7290 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try30-opt2.gromacs0 214.3748 219.2333 4.8585 2.6113 2.6060 -0.0053 2.5621 2.5621 0.0000 -21.7290 -21.7290 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try31-opt2 264.8352 265.0302 0.1950 2.8149 2.8223 0.0074 2.7750 2.7750 0.0000 -19.6262 -19.6262 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try31-opt2.gromacs0 262.5637 261.5707 -0.9930 2.8149 2.8177 0.0028 2.7751 2.7751 0.0000 -19.6262 -19.6262 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try32-opt2 287.9278 287.8209 -0.1069 2.5621 2.5718 0.0097 2.5215 2.5215 0.0000 -12.6168 -12.6168 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try32-opt2.gromacs0 291.3613 290.1971 -1.1642 2.5627 2.5636 0.0009 2.5213 2.5213 0.0000 -12.6168 -12.6168 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try33-opt2 199.0148 202.6733 3.6585 2.6474 2.6457 -0.0017 2.6164 2.6164 0.0000 -26.4019 -26.4019 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try33-opt2.gromacs0 202.0681 202.4278 0.3597 2.6471 2.6484 0.0013 2.6161 2.6161 0.0000 -26.8692 -26.8692 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try34-opt2 275.5722 276.2347 0.6625 2.5510 2.5513 0.0003 2.4725 2.4725 0.0000 -17.7570 -17.7570 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try34-opt2.gromacs0 270.3858 270.8991 0.5133 2.5509 2.5492 -0.0017 2.4729 2.4729 0.0000 -17.7570 -17.7570 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try35-opt2 325.1326 327.2595 2.1269 2.7739 2.7732 -0.0007 2.7406 2.7406 0.0000 -12.3832 -12.3832 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try35-opt2.gromacs0 326.0763 325.3585 -0.7178 2.7737 2.7714 -0.0023 2.7408 2.7408 0.0000 -12.3832 -12.3832 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try4-opt2 170.3502 168.8142 -1.5360 2.3017 2.3089 0.0072 2.2131 2.2131 0.0000 -29.2056 -29.2056 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try5-opt2 287.4144 290.2762 2.8618 2.7150 2.7211 0.0061 2.6727 2.6727 0.0000 -19.8598 -19.8598 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try6-opt2 288.5786 291.8121 3.2335 2.7172 2.7169 -0.0003 2.6730 2.6730 0.0000 -19.6262 -19.6262 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try7-opt2 231.7401 234.2779 2.5378 2.7845 2.7888 0.0043 2.7132 2.7132 0.0000 -19.1589 -19.1589 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try8-opt2 223.9777 219.7981 -4.1796 2.8247 2.8252 0.0005 2.7533 2.7533 0.0000 -16.8224 -16.8224 0.0000 0.0000 0.0000 0.0000 T0304 T0304.try9-opt2 198.2155 200.4328 2.2173 2.7674 2.7742 0.0068 2.7314 2.7314 0.0000 -21.9626 -21.9626 0.0000 0.0000 0.0000 0.0000 T0305 T0305.try1-opt2 -235.1315 -233.1122 2.0193 0.9939 1.0081 0.0142 0.7136 0.7136 0.0000 -84.8921 -84.8921 0.0000 0.0000 0.0000 0.0000 T0305 T0305.try2-opt2 -229.4323 -227.8047 1.6276 0.9992 1.0201 0.0209 0.7188 0.7188 0.0000 -84.3525 -84.3525 0.0000 0.0000 0.0000 0.0000 T0305 T0305.try3-opt2 -269.8769 -268.3572 1.5197 0.9789 0.9788 -0.0001 0.6254 0.6254 0.0000 -89.4784 -89.4784 0.0000 0.0000 0.0000 0.0000 T0305 T0305.try4-opt2 -272.1326 -271.2494 0.8832 0.9822 0.9918 0.0096 0.6239 0.6239 0.0000 -89.6583 -89.6583 0.0000 0.0000 0.0000 0.0000 T0305 dimer//try1-opt2 -270.0633 -269.5303 0.5330 0.9911 0.9907 -0.0004 0.6325 0.6325 0.0000 -89.1187 -89.1187 0.0000 0.0000 0.0000 0.0000 T0305 dimer//try2-opt2 -273.6063 -270.1940 3.4123 0.9812 0.9800 -0.0012 0.6268 0.6268 0.0000 -89.4784 -89.4784 0.0000 0.0000 0.0000 0.0000 T0306 6mer//try1-opt2 276.4541 275.5382 -0.9159 2.4711 2.4691 -0.0020 2.4162 2.4162 0.0000 -15.5263 -15.5263 0.0000 0.0000 0.0000 0.0000 T0306 6mer//try1-opt2.unpack.gromacs0 276.6927 276.7202 0.0275 2.4711 2.4707 -0.0004 2.4161 2.4161 0.0000 -15.5263 -15.5263 0.0000 0.0000 0.0000 0.0000 T0306 6mer//try3-opt2 278.1253 277.6457 -0.4796 2.4684 2.4683 -0.0001 2.4160 2.4160 0.0000 -15.0000 -15.0000 0.0000 0.0000 0.0000 0.0000 T0306 6mer//try3-opt2.unpack.gromacs0 275.6686 275.8001 0.1315 2.4678 2.4690 0.0012 2.4155 2.4155 0.0000 -15.5263 -15.5263 0.0000 0.0000 0.0000 0.0000 T0306 6mer//try4-opt2 277.6325 277.7463 0.1138 2.4683 2.4704 0.0021 2.4160 2.4160 0.0000 -15.0000 -15.0000 0.0000 0.0000 0.0000 0.0000 T0306 6mer//try4-opt2.unpack.gromacs0 277.2890 276.8140 -0.4750 2.4679 2.4726 0.0047 2.4157 2.4157 0.0000 -15.5263 -15.5263 0.0000 0.0000 0.0000 0.0000 T0306 6mer//try5-opt2 278.1661 278.5541 0.3880 2.4688 2.4713 0.0025 2.4164 2.4164 0.0000 -15.0000 -15.0000 0.0000 0.0000 0.0000 0.0000 T0306 6mer//try5-opt2.unpack.gromacs0 280.0238 279.9935 -0.0303 2.4686 2.4710 0.0024 2.4163 2.4163 0.0000 -15.5263 -15.5263 0.0000 0.0000 0.0000 0.0000 T0306 6mer//try6-opt2 279.9475 279.4543 -0.4932 2.4709 2.4731 0.0022 2.4186 2.4186 0.0000 -15.0000 -15.0000 0.0000 0.0000 0.0000 0.0000 T0306 6mer//try6-opt2.unpack.gromacs0 277.3099 276.9214 -0.3885 2.4707 2.4733 0.0026 2.4183 2.4183 0.0000 -15.5263 -15.5263 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try1-opt2 340.4264 340.3948 -0.0316 2.7846 2.7869 0.0023 2.7604 2.7604 0.0000 -11.0526 -11.0526 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try10-opt2 334.6975 334.6723 -0.0252 2.7088 2.7084 -0.0004 2.6653 2.6653 0.0000 -11.3158 -11.3158 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try11-opt2 339.7405 339.6788 -0.0617 2.7581 2.7589 0.0008 2.7297 2.7297 0.0000 -11.3158 -11.3158 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try12-opt2 336.9778 338.5017 1.5239 2.7625 2.7637 0.0012 2.7340 2.7340 0.0000 -11.3158 -11.3158 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try13-opt2 337.2867 337.1542 -0.1325 2.7612 2.7624 0.0012 2.7343 2.7343 0.0000 -11.3158 -11.3158 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try13-opt2.gromacs0 339.3909 339.2291 -0.1618 2.7611 2.7614 0.0003 2.7346 2.7346 0.0000 -11.3158 -11.3158 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try14-opt2 325.9703 325.7400 -0.2303 2.7474 2.7478 0.0004 2.7237 2.7237 0.0000 -12.6316 -12.6316 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try15-opt2 326.1061 325.8599 -0.2462 2.7422 2.7438 0.0016 2.7173 2.7173 0.0000 -12.3684 -12.3684 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try15-opt2.gromacs0 326.4916 326.3581 -0.1335 2.7416 2.7426 0.0010 2.7164 2.7164 0.0000 -12.3684 -12.3684 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try16-opt2 334.2941 332.8236 -1.4705 2.7229 2.7255 0.0026 2.7093 2.7093 0.0000 -10.7895 -10.7895 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try17-opt2 331.7370 333.4376 1.7006 2.7210 2.7226 0.0016 2.7074 2.7074 0.0000 -10.7895 -10.7895 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try18-opt2 278.4186 278.0649 -0.3537 2.4701 2.4684 -0.0017 2.4160 2.4160 0.0000 -15.0000 -15.0000 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try19-opt2 332.4841 334.3379 1.8538 2.7238 2.7242 0.0004 2.7082 2.7082 0.0000 -10.7895 -10.7895 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try19-opt2.gromacs0 334.8674 334.8851 0.0177 2.7240 2.7240 0.0000 2.7086 2.7086 0.0000 -10.5263 -10.5263 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try2-opt2 278.3125 278.4995 0.1870 2.5993 2.5970 -0.0023 2.5645 2.5645 0.0000 -18.4211 -18.4211 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try2-opt2.gromacs0 277.9760 277.9607 -0.0153 2.5996 2.5991 -0.0005 2.5649 2.5649 0.0000 -18.4211 -18.4211 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try20-opt2 279.3573 279.1050 -0.2523 2.4729 2.4722 -0.0007 2.4198 2.4198 0.0000 -15.0000 -15.0000 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try20-opt2.gromacs0 278.7398 278.0272 -0.7126 2.4728 2.4726 -0.0002 2.4197 2.4197 0.0000 -15.2632 -15.2632 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try21-opt2 320.7072 321.0242 0.3170 2.7656 2.7723 0.0067 2.7323 2.7323 0.0000 -11.8421 -11.8421 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try21-opt2.gromacs0 314.6976 316.0159 1.3183 2.7656 2.7685 0.0029 2.7316 2.7316 0.0000 -11.3158 -11.3158 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try22-opt2 322.2778 318.8341 -3.4437 2.6831 2.6809 -0.0022 2.6648 2.6648 0.0000 -12.3684 -12.3684 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try22-opt2.gromacs0 326.3556 326.0578 -0.2978 2.6823 2.6802 -0.0021 2.6623 2.6623 0.0000 -13.1579 -13.1579 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try23-opt2 332.2639 332.3423 0.0784 2.7354 2.7377 0.0023 2.6942 2.6942 0.0000 -11.8421 -11.8421 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try23-opt2.gromacs0 332.5730 332.8017 0.2287 2.7360 2.7373 0.0013 2.6942 2.6942 0.0000 -11.0526 -11.0526 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try24-opt2 308.9348 314.5440 5.6092 2.5274 2.5282 0.0008 2.4940 2.4940 0.0000 -14.4737 -14.4737 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try24-opt2.gromacs0 306.8799 306.6133 -0.2666 2.5282 2.5330 0.0048 2.4947 2.4947 0.0000 -14.4737 -14.4737 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try25-opt2 292.5075 297.0795 4.5720 2.5995 2.6014 0.0019 2.5474 2.5474 0.0000 -17.1053 -17.1053 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try25-opt2.gromacs0 293.5455 295.2808 1.7353 2.6000 2.5980 -0.0020 2.5480 2.5480 0.0000 -17.1053 -17.1053 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try26-opt2 332.5307 332.4904 -0.0403 2.7725 2.7728 0.0003 2.7309 2.7309 0.0000 -14.7368 -14.7368 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try26-opt2.gromacs0 332.7245 332.6781 -0.0464 2.7725 2.7712 -0.0013 2.7314 2.7314 0.0000 -14.2105 -14.2105 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try27-opt2 303.7050 301.7337 -1.9713 2.6435 2.6466 0.0031 2.6042 2.6042 0.0000 -18.4211 -18.4211 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try27-opt2.gromacs0 305.4470 305.3690 -0.0780 2.6436 2.6452 0.0016 2.6050 2.6050 0.0000 -18.4211 -18.4211 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try3-opt2 303.1529 303.3624 0.2095 2.5503 2.5483 -0.0020 2.4718 2.4718 0.0000 -13.4211 -13.4211 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try4-opt2 277.0190 276.3090 -0.7100 2.5992 2.6002 0.0010 2.5653 2.5653 0.0000 -18.6842 -18.6842 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try4-opt2.gromacs0 281.5590 280.6957 -0.8633 2.5992 2.5960 -0.0032 2.5652 2.5652 0.0000 -18.4211 -18.4211 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try5-opt2 292.3577 292.0100 -0.3477 2.4604 2.4609 0.0005 2.3996 2.3996 0.0000 -14.4737 -14.4737 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try5-opt2.gromacs0 292.2311 290.9089 -1.3222 2.4599 2.4607 0.0008 2.3988 2.3988 0.0000 -14.4737 -14.4737 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try6-opt2 290.4087 288.7128 -1.6959 2.4585 2.4587 0.0002 2.4040 2.4040 0.0000 -15.7895 -15.7895 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try6-opt2.gromacs0 289.2756 289.8868 0.6112 2.4585 2.4596 0.0011 2.4039 2.4039 0.0000 -15.5263 -15.5263 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try7-opt2 331.5115 331.3974 -0.1141 2.7076 2.7066 -0.0010 2.6664 2.6664 0.0000 -12.1053 -12.1053 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try8-opt2 332.6371 332.4635 -0.1736 2.7057 2.7053 -0.0004 2.6664 2.6664 0.0000 -12.1053 -12.1053 0.0000 0.0000 0.0000 0.0000 T0306 T0306.try9-opt2 334.4355 334.5440 0.1085 2.7507 2.7515 0.0008 2.7056 2.7056 0.0000 -10.7895 -10.7895 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try1-opt2 141.4224 139.1454 -2.2770 2.6465 2.6482 0.0017 2.6376 2.6376 0.0000 -23.6641 -23.6641 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try10-opt2 157.6391 160.9330 3.2939 2.7240 2.7282 0.0042 2.6994 2.6994 0.0000 -23.6641 -23.6641 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try10-opt2.gromacs0 162.9861 163.2659 0.2798 2.7239 2.7291 0.0052 2.6996 2.6996 0.0000 -23.0916 -23.0916 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try11-opt2 166.5722 165.8818 -0.6904 2.5618 2.5611 -0.0007 2.5282 2.5282 0.0000 -19.2748 -19.2748 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try11-opt2.gromacs0 168.1525 167.3859 -0.7666 2.5605 2.5604 -0.0001 2.5263 2.5263 0.0000 -19.8473 -19.8473 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try12-opt2 152.1013 151.5138 -0.5875 2.8032 2.8021 -0.0011 2.7901 2.7901 0.0000 -19.2748 -19.2748 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try12-opt2.gromacs0 155.3066 154.9333 -0.3733 2.8028 2.8007 -0.0021 2.7896 2.7896 0.0000 -19.2748 -19.2748 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try13-opt2 148.5052 149.3602 0.8550 2.6607 2.6675 0.0068 2.6284 2.6284 0.0000 -18.3206 -18.3206 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try13-opt2.gromacs0 136.3188 131.7217 -4.5971 2.6513 2.6526 0.0013 2.6160 2.6160 0.0000 -18.1298 -18.1298 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try14-opt2 158.7682 161.2978 2.5296 2.8273 2.8263 -0.0010 2.8045 2.8045 0.0000 -20.8015 -20.8015 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try14-opt2.gromacs0 163.8536 164.8397 0.9861 2.8274 2.8274 0.0000 2.8049 2.8049 0.0000 -20.8015 -20.8015 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try15-opt2 177.6670 176.7930 -0.8740 2.8944 2.8929 -0.0015 2.8762 2.8762 0.0000 -18.1298 -18.1298 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try15-opt2.gromacs0 177.9637 177.1426 -0.8211 2.8944 2.8934 -0.0010 2.8761 2.8761 0.0000 -18.3206 -18.3206 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try16-opt2 170.9195 169.4887 -1.4308 2.9741 2.9742 0.0001 2.9566 2.9566 0.0000 -21.3740 -21.3740 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try16-opt2.gromacs0 171.9409 170.2457 -1.6952 2.9741 2.9742 0.0001 2.9570 2.9570 0.0000 -21.3740 -21.3740 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try17-opt2 171.3146 167.2804 -4.0342 2.7539 2.7569 0.0030 2.7130 2.7130 0.0000 -17.1756 -17.1756 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try17-opt2.gromacs0 181.6052 175.9679 -5.6373 2.7538 2.7541 0.0003 2.7132 2.7132 0.0000 -17.1756 -17.1756 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try18-opt2 159.0036 155.9503 -3.0533 2.6780 2.6776 -0.0004 2.6385 2.6385 0.0000 -18.7023 -18.7023 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try18-opt2.gromacs0 157.6677 156.6875 -0.9802 2.6775 2.6780 0.0005 2.6368 2.6368 0.0000 -18.5115 -18.5115 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try2-opt2 160.0310 157.4602 -2.5708 2.7815 2.7823 0.0008 2.7685 2.7685 0.0000 -17.7481 -17.7481 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try20-opt2 167.7773 168.0824 0.3051 2.7211 2.7198 -0.0013 2.6939 2.6939 0.0000 -18.7023 -18.7023 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try20-opt2.gromacs0 164.0806 164.7843 0.7037 2.7214 2.7202 -0.0012 2.6944 2.6944 0.0000 -19.0840 -19.0840 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try21-opt2 163.9984 165.3273 1.3289 2.6445 2.6472 0.0027 2.6319 2.6319 0.0000 -17.3664 -17.3664 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try21-opt2.gromacs0 165.2897 166.1160 0.8263 2.6443 2.6434 -0.0009 2.6315 2.6315 0.0000 -17.5573 -17.5573 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try22-opt2 157.3121 158.5549 1.2428 2.6451 2.6525 0.0074 2.6174 2.6174 0.0000 -18.5115 -18.5115 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try22-opt2.gromacs0 158.5499 161.3105 2.7606 2.6453 2.6493 0.0040 2.6177 2.6177 0.0000 -18.5115 -18.5115 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try23-opt2 155.8752 156.4850 0.6098 2.6607 2.6640 0.0033 2.6462 2.6462 0.0000 -19.6565 -19.6565 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try23-opt2.gromacs0 159.2255 157.9834 -1.2421 2.6607 2.6638 0.0031 2.6456 2.6456 0.0000 -19.4656 -19.4656 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try24-opt2 170.1732 166.6658 -3.5074 2.8631 2.8639 0.0008 2.8575 2.8575 0.0000 -22.3282 -22.3282 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try24-opt2.gromacs0 168.7314 166.2076 -2.5238 2.8632 2.8635 0.0003 2.8577 2.8577 0.0000 -22.3282 -22.3282 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try25-opt2 183.6483 182.9835 -0.6648 2.6611 2.6629 0.0018 2.6342 2.6342 0.0000 -19.4656 -19.4656 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try25-opt2.gromacs0 179.2688 178.4316 -0.8372 2.6613 2.6625 0.0012 2.6342 2.6342 0.0000 -19.8473 -19.8473 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try26-opt2 147.3395 144.6712 -2.6683 2.6173 2.6204 0.0031 2.6094 2.6094 0.0000 -19.0840 -19.0840 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try26-opt2.gromacs0 146.8401 144.6807 -2.1594 2.6174 2.6204 0.0030 2.6094 2.6094 0.0000 -19.4656 -19.4656 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try27-opt2 180.0606 179.4898 -0.5708 2.8105 2.8115 0.0010 2.7933 2.7933 0.0000 -20.8015 -20.8015 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try27-opt2.gromacs0 182.5987 176.4173 -6.1814 2.8101 2.8088 -0.0013 2.7932 2.7932 0.0000 -20.0382 -20.0382 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try28-opt2 182.3136 184.9771 2.6635 2.8084 2.8078 -0.0006 2.7933 2.7933 0.0000 -20.9924 -20.9924 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try28-opt2.gromacs0 180.3959 178.2394 -2.1565 2.8083 2.8111 0.0028 2.7932 2.7932 0.0000 -19.8473 -19.8473 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try29-opt2 183.3360 184.1994 0.8634 2.8102 2.8089 -0.0013 2.7932 2.7932 0.0000 -20.8015 -20.8015 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try29-opt2.gromacs0 177.8359 177.0879 -0.7480 2.8098 2.8111 0.0013 2.7933 2.7933 0.0000 -20.2290 -20.2290 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try3-opt2 191.0655 194.4390 3.3735 2.7919 2.7936 0.0017 2.7801 2.7801 0.0000 -20.0382 -20.0382 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try4-opt2 225.6624 226.0584 0.3960 2.8572 2.8560 -0.0012 2.8424 2.8424 0.0000 -15.8397 -15.8397 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try5-opt2 182.4130 185.3333 2.9203 2.9042 2.9053 0.0011 2.8823 2.8823 0.0000 -16.2214 -16.2214 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try7-opt2 162.5456 161.3374 -1.2082 2.8307 2.8319 0.0012 2.8354 2.8354 0.0000 -20.6107 -20.6107 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try7-opt2.gromacs0 160.5658 158.1797 -2.3861 2.8307 2.8296 -0.0011 2.8355 2.8355 0.0000 -20.4198 -20.4198 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try8-opt2 161.0627 159.0981 -1.9646 2.8907 2.8892 -0.0015 2.8953 2.8953 0.0000 -25.1908 -25.1908 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try8-opt2.gromacs0 161.9888 158.6554 -3.3334 2.8907 2.8903 -0.0004 2.8953 2.8953 0.0000 -25.3817 -25.3817 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try9-opt2 191.3312 190.3546 -0.9766 2.8156 2.8203 0.0047 2.7995 2.7995 0.0000 -18.1298 -18.1298 0.0000 0.0000 0.0000 0.0000 T0307 T0307.try9-opt2.gromacs0 186.9744 186.3654 -0.6090 2.8160 2.8199 0.0039 2.7998 2.7998 0.0000 -17.9389 -17.9389 0.0000 0.0000 0.0000 0.0000 T0308 3mer//try1-opt2 -255.6184 -259.9896 -4.3712 0.9765 0.9789 0.0024 0.6943 0.6943 0.0000 -85.7576 -85.7576 0.0000 0.0000 0.0000 0.0000 T0308 3mer//try2-opt2 -255.7618 -259.4908 -3.7290 0.9796 0.9924 0.0128 0.6934 0.6934 0.0000 -86.0606 -86.0606 0.0000 0.0000 0.0000 0.0000 T0308 T0308.try1-opt2 -256.5650 -255.6142 0.9508 0.9890 0.9881 -0.0009 0.6949 0.6949 0.0000 -85.6061 -85.6061 0.0000 0.0000 0.0000 0.0000 T0308 T0308.try10-opt2 -290.4378 -291.5911 -1.1533 0.6370 0.6728 0.0358 0.3758 0.3758 0.0000 -88.4848 -88.4848 0.0000 0.0000 0.0000 0.0000 T0308 T0308.try10-opt2.gromacs0 -288.8623 -294.1767 -5.3144 0.6340 0.6820 0.0480 0.3738 0.3738 0.0000 -88.9394 -88.9394 0.0000 0.0000 0.0000 0.0000 T0308 T0308.try11-opt2 -284.4210 -282.5620 1.8590 0.7155 0.7251 0.0096 0.4805 0.4805 0.0000 -87.4242 -87.4242 0.0000 0.0000 0.0000 0.0000 T0308 T0308.try11-opt2.gromacs0 -283.7222 -281.1635 2.5587 0.7133 0.7265 0.0132 0.4719 0.4719 0.0000 -87.4242 -87.4242 0.0000 0.0000 0.0000 0.0000 T0308 T0308.try12-opt2 -293.8484 -287.7702 6.0782 0.6784 0.6996 0.0212 0.4015 0.4015 0.0000 -88.7879 -88.7879 0.0000 0.0000 0.0000 0.0000 T0308 T0308.try12-opt2.gromacs0 -292.6023 -294.3323 -1.7300 0.6787 0.6868 0.0081 0.4017 0.4017 0.0000 -89.0909 -89.0909 0.0000 0.0000 0.0000 0.0000 T0308 T0308.try3-opt2 -251.1716 -253.2976 -2.1260 0.9899 0.9966 0.0067 0.6902 0.6902 0.0000 -85.3030 -85.3030 0.0000 0.0000 0.0000 0.0000 T0308 T0308.try4-opt2 -276.8982 -281.0280 -4.1298 0.7338 0.7276 -0.0062 0.5207 0.5207 0.0000 -88.0303 -88.0303 0.0000 0.0000 0.0000 0.0000 T0308 T0308.try4-opt2.gromacs0 -274.8486 -282.2841 -7.4355 0.7324 0.7271 -0.0053 0.5208 0.5208 0.0000 -88.1818 -88.1818 0.0000 0.0000 0.0000 0.0000 T0308 T0308.try5-opt2 -255.8892 -258.9327 -3.0435 0.9741 0.9819 0.0078 0.6938 0.6938 0.0000 -85.7576 -85.7576 0.0000 0.0000 0.0000 0.0000 T0308 T0308.try5-opt2.gromacs0 -252.7648 -255.2301 -2.4653 0.9714 0.9866 0.0152 0.6903 0.6903 0.0000 -84.5455 -84.5455 0.0000 0.0000 0.0000 0.0000 T0308 T0308.try6-opt2 -305.4071 -303.0164 2.3907 0.5812 0.6057 0.0245 0.2913 0.2913 0.0000 -90.9091 -90.9091 0.0000 0.0000 0.0000 0.0000 T0308 T0308.try6-opt2.gromacs0 -305.2560 -303.5735 1.6825 0.5780 0.6048 0.0268 0.2879 0.2879 0.0000 -91.0606 -91.0606 0.0000 0.0000 0.0000 0.0000 T0308 T0308.try7-opt2 -304.5809 -305.6262 -1.0453 0.5833 0.6092 0.0259 0.3040 0.3040 0.0000 -90.7576 -90.7576 0.0000 0.0000 0.0000 0.0000 T0308 T0308.try7-opt2.gromacs0 -306.7282 -308.2650 -1.5368 0.5792 0.6156 0.0364 0.2993 0.2993 0.0000 -90.4545 -90.4545 0.0000 0.0000 0.0000 0.0000 T0308 T0308.try8-opt2 -301.4396 -298.5748 2.8648 0.6219 0.6267 0.0048 0.3350 0.3350 0.0000 -88.9394 -88.9394 0.0000 0.0000 0.0000 0.0000 T0308 T0308.try8-opt2.gromacs0 -299.2256 -295.4912 3.7344 0.6196 0.6171 -0.0025 0.3312 0.3312 0.0000 -88.9394 -88.9394 0.0000 0.0000 0.0000 0.0000 T0308 T0308.try9-opt2 -305.3423 -302.0967 3.2456 0.5807 0.6168 0.0361 0.3030 0.3030 0.0000 -90.7576 -90.7576 0.0000 0.0000 0.0000 0.0000 T0308 T0308.try9-opt2.gromacs0 -307.8257 -305.7194 2.1063 0.5758 0.6145 0.0387 0.2996 0.2996 0.0000 -90.9091 -90.9091 0.0000 0.0000 0.0000 0.0000 T0308 dimer//dimer-from-try1-opt1-1o3yA -258.1026 -255.5752 2.5274 0.9818 0.9850 0.0032 0.6902 0.6902 0.0000 -85.4545 -85.4545 0.0000 0.0000 0.0000 0.0000 T0308 dimer//dimer-from-try3-opt2-1o3yA -251.1659 -255.7474 -4.5815 0.9899 0.9971 0.0072 0.6902 0.6902 0.0000 -85.3030 -85.3030 0.0000 0.0000 0.0000 0.0000 T0308 dimer//dimer-from-try4-opt2-1o3yA -276.8898 -279.3347 -2.4449 0.7338 0.7332 -0.0006 0.5207 0.5207 0.0000 -88.0303 -88.0303 0.0000 0.0000 0.0000 0.0000 T0308 dimer//dimer-from-try5-opt2-1o3yA -255.8908 -258.4869 -2.5961 0.9741 0.9807 0.0066 0.6938 0.6938 0.0000 -85.7576 -85.7576 0.0000 0.0000 0.0000 0.0000 T0308 dimer//dimer-t5o2-try1-opt2 -253.3751 -256.9954 -3.6203 0.9761 0.9812 0.0051 0.6942 0.6942 0.0000 -85.7576 -85.7576 0.0000 0.0000 0.0000 0.0000 T0308 dimer//dimer-try1-1o3yA -256.7115 -256.4453 0.2662 0.9890 0.9708 -0.0182 0.6949 0.6949 0.0000 -85.7576 -85.7576 0.0000 0.0000 0.0000 0.0000 T0308 dimer//dimer-try2-opt2 -256.3892 -259.2792 -2.8900 0.9774 0.9819 0.0045 0.6929 0.6929 0.0000 -85.7576 -85.7576 0.0000 0.0000 0.0000 0.0000 T0308 dimer//dimer-try4-opt2 -277.7269 -276.7372 0.9897 0.7200 0.7390 0.0190 0.5215 0.5215 0.0000 -88.0303 -88.0303 0.0000 0.0000 0.0000 0.0000 T0308 dimer//dimer-try5-opt2 -252.6221 -257.1052 -4.4831 0.9882 0.9729 -0.0153 0.6907 0.6907 0.0000 -85.3030 -85.3030 0.0000 0.0000 0.0000 0.0000 T0308 dimer//dimer-try6-opt2 -259.4528 -251.8918 7.5610 0.9626 0.9568 -0.0058 0.6877 0.6877 0.0000 -84.0909 -84.0909 0.0000 0.0000 0.0000 0.0000 T0308 dimer//dimer-try7-opt2 -257.0575 -255.5686 1.4889 0.9776 0.9658 -0.0118 0.6950 0.6950 0.0000 -85.7576 -85.7576 0.0000 0.0000 0.0000 0.0000 T0308 dimer//dimer-try8-opt2 -253.6207 -259.1047 -5.4840 0.9745 0.9768 0.0023 0.6934 0.6934 0.0000 -85.7576 -85.7576 0.0000 0.0000 0.0000 0.0000 T0309 T0309.try1-opt2 261.4215 260.7432 -0.6783 2.6980 2.6958 -0.0022 2.6931 2.6931 0.0000 -20.1613 -20.1613 0.0000 0.0000 0.0000 0.0000 T0309 T0309.try10-opt2 268.5541 268.7387 0.1846 2.6559 2.6548 -0.0011 2.6435 2.6435 0.0000 -23.7903 -23.7903 0.0000 0.0000 0.0000 0.0000 T0309 T0309.try10-opt2.gromacs0 268.6730 269.2900 0.6170 2.6557 2.6546 -0.0011 2.6431 2.6431 0.0000 -24.1935 -24.1935 0.0000 0.0000 0.0000 0.0000 T0309 T0309.try2-opt2 258.4834 256.0773 -2.4061 2.6900 2.6951 0.0051 2.6898 2.6898 0.0000 -20.1613 -20.1613 0.0000 0.0000 0.0000 0.0000 T0309 T0309.try3-opt2 257.9917 256.4028 -1.5889 2.6994 2.6981 -0.0013 2.6928 2.6928 0.0000 -19.3548 -19.3548 0.0000 0.0000 0.0000 0.0000 T0309 T0309.try4-opt2 254.3714 253.7854 -0.5860 2.6410 2.6468 0.0058 2.6403 2.6403 0.0000 -23.7903 -23.7903 0.0000 0.0000 0.0000 0.0000 T0309 T0309.try5-opt2 255.8012 256.0194 0.2182 2.6551 2.6617 0.0066 2.6498 2.6498 0.0000 -23.7903 -23.7903 0.0000 0.0000 0.0000 0.0000 T0309 T0309.try6-opt2 253.5055 253.2948 -0.2107 2.6312 2.6393 0.0081 2.6199 2.6199 0.0000 -23.7903 -23.7903 0.0000 0.0000 0.0000 0.0000 T0309 T0309.try7-opt2 258.7766 263.1498 4.3732 2.6408 2.6448 0.0040 2.6271 2.6271 0.0000 -23.7903 -23.7903 0.0000 0.0000 0.0000 0.0000 T0309 T0309.try8-opt2 266.8459 268.9607 2.1148 2.6586 2.6625 0.0039 2.6495 2.6495 0.0000 -23.7903 -23.7903 0.0000 0.0000 0.0000 0.0000 T0309 T0309.try8-opt2.gromacs0 269.6588 274.5572 4.8984 2.6587 2.6625 0.0038 2.6492 2.6492 0.0000 -23.3871 -23.3871 0.0000 0.0000 0.0000 0.0000 T0309 T0309.try9-opt1.gromacs0 268.5058 271.1373 2.6315 2.6544 2.6585 0.0041 2.6447 2.6447 0.0000 -22.5806 -22.5806 0.0000 0.0000 0.0000 0.0000 T0309 T0309.try9-opt2 265.8126 265.8886 0.0760 2.6547 2.6569 0.0022 2.6459 2.6459 0.0000 -23.3871 -23.3871 0.0000 0.0000 0.0000 0.0000 T0309 T0309.try9-opt2.gromacs0 269.0474 271.0444 1.9970 2.6541 2.6573 0.0032 2.6453 2.6453 0.0000 -23.3871 -23.3871 0.0000 0.0000 0.0000 0.0000 T0310 T0310.try1-opt2 -60.1478 -59.4271 0.7207 1.9173 1.9125 -0.0048 1.8384 1.8384 0.0000 -52.7043 -52.7043 0.0000 0.0000 0.0000 0.0000 T0310 T0310.try2-opt2 -57.0640 -57.8509 -0.7869 1.9038 1.9046 0.0008 1.8295 1.8295 0.0000 -53.3654 -53.3654 0.0000 0.0000 0.0000 0.0000 T0310 T0310.try3-opt2 -40.2069 -40.0906 0.1163 2.1312 2.1301 -0.0011 2.0551 2.0551 0.0000 -53.9062 -53.9062 0.0000 0.0000 0.0000 0.0000 T0312 T0312.try1-opt2 157.7192 156.8157 -0.9035 2.3379 2.3334 -0.0045 2.2413 2.2413 0.0000 -37.8571 -37.8571 0.0000 0.0000 0.0000 0.0000 T0312 T0312.try10-opt2 124.5528 121.7465 -2.8063 2.3173 2.3097 -0.0076 2.2112 2.2112 0.0000 -39.6429 -39.6429 0.0000 0.0000 0.0000 0.0000 T0312 T0312.try10-opt2.gromacs0 128.5043 126.3078 -2.1965 2.3173 2.3067 -0.0106 2.2112 2.2112 0.0000 -39.1071 -39.1071 0.0000 0.0000 0.0000 0.0000 T0312 T0312.try11-opt2 125.9787 123.3683 -2.6104 2.3150 2.3084 -0.0066 2.2101 2.2101 0.0000 -39.1071 -39.1071 0.0000 0.0000 0.0000 0.0000 T0312 T0312.try11-opt2.gromacs0 127.1710 124.8123 -2.3587 2.3152 2.3023 -0.0129 2.2102 2.2102 0.0000 -39.2857 -39.2857 0.0000 0.0000 0.0000 0.0000 T0312 T0312.try12-opt2 54.6632 55.9917 1.3285 2.1079 2.1069 -0.0010 1.9805 1.9805 0.0000 -48.9286 -48.9286 0.0000 0.0000 0.0000 0.0000 T0312 T0312.try13-opt2 124.4831 122.2646 -2.2185 2.3136 2.3074 -0.0062 2.2086 2.2086 0.0000 -38.9286 -38.9286 0.0000 0.0000 0.0000 0.0000 T0312 T0312.try13-opt2.gromacs0 125.3392 122.8971 -2.4421 2.3135 2.3067 -0.0068 2.2090 2.2090 0.0000 -39.1071 -39.1071 0.0000 0.0000 0.0000 0.0000 T0312 T0312.try14-opt2 164.9203 164.6856 -0.2347 2.1983 2.2001 0.0018 2.0986 2.0986 0.0000 -30.1786 -30.1786 0.0000 0.0000 0.0000 0.0000 T0312 T0312.try14-opt2.gromacs0 160.4509 159.1027 -1.3482 2.1985 2.1991 0.0006 2.0992 2.0992 0.0000 -30.3571 -30.3571 0.0000 0.0000 0.0000 0.0000 T0312 T0312.try15-opt2 124.6751 122.7487 -1.9264 2.3128 2.3047 -0.0081 2.2083 2.2083 0.0000 -38.9286 -38.9286 0.0000 0.0000 0.0000 0.0000 T0312 T0312.try15-opt2.gromacs0 125.6662 123.2513 -2.4149 2.3128 2.3090 -0.0038 2.2084 2.2084 0.0000 -39.4643 -39.4643 0.0000 0.0000 0.0000 0.0000 T0312 T0312.try16-opt2 130.8823 128.9876 -1.8947 2.3464 2.3437 -0.0027 2.2457 2.2457 0.0000 -38.3929 -38.3929 0.0000 0.0000 0.0000 0.0000 T0312 T0312.try16-opt2.gromacs0 132.6901 129.9684 -2.7217 2.3466 2.3377 -0.0089 2.2457 2.2457 0.0000 -38.0357 -38.0357 0.0000 0.0000 0.0000 0.0000 T0312 T0312.try17-opt2 130.3005 128.5727 -1.7278 2.3453 2.3452 -0.0001 2.2433 2.2433 0.0000 -38.3929 -38.3929 0.0000 0.0000 0.0000 0.0000 T0312 T0312.try17-opt2.gromacs0 131.5340 129.9187 -1.6153 2.3455 2.3426 -0.0029 2.2444 2.2444 0.0000 -38.5714 -38.5714 0.0000 0.0000 0.0000 0.0000 T0312 T0312.try18-opt2 128.0220 127.5836 -0.4384 2.3411 2.3426 0.0015 2.2463 2.2463 0.0000 -38.9286 -38.9286 0.0000 0.0000 0.0000 0.0000 T0312 T0312.try18-opt2.gromacs0 128.2933 127.5229 -0.7704 2.3410 2.3433 0.0023 2.2464 2.2464 0.0000 -38.5714 -38.5714 0.0000 0.0000 0.0000 0.0000 T0312 T0312.try2-opt2 128.0220 127.2157 -0.8063 2.1232 2.1169 -0.0063 1.9957 1.9957 0.0000 -40.1786 -40.1786 0.0000 0.0000 0.0000 0.0000 T0312 T0312.try3-opt2 141.0551 137.3304 -3.7247 2.3196 2.3163 -0.0033 2.2043 2.2043 0.0000 -39.8214 -39.8214 0.0000 0.0000 0.0000 0.0000 T0312 T0312.try4-opt2 141.8174 136.1441 -5.6733 2.3179 2.3129 -0.0050 2.2044 2.2044 0.0000 -39.8214 -39.8214 0.0000 0.0000 0.0000 0.0000 T0312 T0312.try4-opt2.gromacs0 139.3529 136.2466 -3.1063 2.3177 2.3114 -0.0063 2.2041 2.2041 0.0000 -39.4643 -39.4643 0.0000 0.0000 0.0000 0.0000 T0312 T0312.try5-opt2 59.4504 55.8966 -3.5538 1.9382 1.9364 -0.0018 1.7752 1.7752 0.0000 -47.5000 -47.5000 0.0000 0.0000 0.0000 0.0000 T0312 T0312.try6-opt2 106.2834 105.2320 -1.0514 2.5239 2.5212 -0.0027 2.4566 2.4566 0.0000 -43.5714 -43.5714 0.0000 0.0000 0.0000 0.0000 T0312 T0312.try7-opt2 95.0607 89.3251 -5.7356 2.0932 2.0980 0.0048 2.0000 2.0000 0.0000 -43.3929 -43.3929 0.0000 0.0000 0.0000 0.0000 T0312 T0312.try8-opt2 135.6996 135.8765 0.1769 2.2183 2.2262 0.0079 2.1579 2.1579 0.0000 -36.4286 -36.4286 0.0000 0.0000 0.0000 0.0000 T0312 T0312.try9-opt2 99.2680 96.6958 -2.5722 2.1112 2.1053 -0.0059 1.9993 1.9993 0.0000 -43.2143 -43.2143 0.0000 0.0000 0.0000 0.0000 T0313 T0313.try1-opt2 -154.2055 -151.9821 2.2234 1.4223 1.4321 0.0098 1.2394 1.2394 0.0000 -74.8418 -74.8418 0.0000 0.0000 0.0000 0.0000 T0313 T0313.try2-opt2 -144.5191 -143.7507 0.7684 1.4598 1.4638 0.0040 1.2914 1.2914 0.0000 -75.0791 -75.0791 0.0000 0.0000 0.0000 0.0000 T0313 T0313.try3-opt2 -156.1995 -157.7415 -1.5420 1.4347 1.4356 0.0009 1.2951 1.2951 0.0000 -74.1297 -74.1297 0.0000 0.0000 0.0000 0.0000 T0313 T0313.try4-opt2 -158.1632 -162.7314 -4.5682 1.4805 1.4734 -0.0071 1.3322 1.3322 0.0000 -75.7120 -75.7120 0.0000 0.0000 0.0000 0.0000 T0313 T0313.try5-opt2 -158.7632 -157.3425 1.4207 1.4374 1.4277 -0.0097 1.2968 1.2968 0.0000 -74.2880 -74.2880 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try1-opt2 306.7149 307.1445 0.4296 2.7391 2.7373 -0.0018 2.6873 2.6873 0.0000 -14.6226 -14.6226 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try10-opt2 336.8554 337.0699 0.2145 2.8713 2.8697 -0.0016 2.8226 2.8226 0.0000 -12.5000 -12.5000 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try11-opt2 325.5201 324.7472 -0.7729 2.8616 2.8637 0.0021 2.8145 2.8145 0.0000 -15.8019 -15.8019 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try12-opt2 331.5971 329.9724 -1.6247 2.8365 2.8406 0.0041 2.8015 2.8015 0.0000 -11.5566 -11.5566 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try13-opt2 274.6498 273.9996 -0.6502 2.6909 2.6885 -0.0024 2.6511 2.6511 0.0000 -17.2170 -17.2170 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try14-opt2 292.4698 288.7053 -3.7645 2.8108 2.8097 -0.0011 2.7903 2.7903 0.0000 -14.6226 -14.6226 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try15-opt2 301.2674 300.2382 -1.0292 2.7206 2.7219 0.0013 2.7034 2.7034 0.0000 -15.0943 -15.0943 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try16-opt2 311.8332 309.7078 -2.1254 2.7898 2.7893 -0.0005 2.7481 2.7481 0.0000 -12.2642 -12.2642 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try17-opt2 328.5682 328.2032 -0.3650 2.9022 2.9030 0.0008 2.8597 2.8597 0.0000 -14.8585 -14.8585 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try18-opt2 319.5850 319.6571 0.0721 2.7743 2.7739 -0.0004 2.7424 2.7424 0.0000 -14.1509 -14.1509 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try19-opt2 312.0484 310.6592 -1.3892 2.7892 2.7915 0.0023 2.7466 2.7466 0.0000 -12.2642 -12.2642 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try2-opt2 289.0497 288.5761 -0.4736 2.5138 2.5179 0.0041 2.4496 2.4496 0.0000 -17.4528 -17.4528 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try20-opt2 328.2206 328.1097 -0.1109 2.8490 2.8523 0.0033 2.8058 2.8058 0.0000 -13.9151 -13.9151 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try20-opt2.gromacs0 327.9505 327.8388 -0.1117 2.8492 2.8538 0.0046 2.8062 2.8062 0.0000 -13.9151 -13.9151 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try21-opt2 324.2879 323.8262 -0.4617 2.7526 2.7518 -0.0008 2.7072 2.7072 0.0000 -11.0849 -11.0849 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try21-opt2.gromacs0 323.9337 323.8178 -0.1159 2.7526 2.7526 0.0000 2.7070 2.7070 0.0000 -11.0849 -11.0849 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try22-opt2 329.0405 329.3038 0.2633 2.7899 2.7911 0.0012 2.7493 2.7493 0.0000 -10.6132 -10.6132 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try22-opt2.gromacs0 330.3746 330.3203 -0.0543 2.7898 2.7916 0.0018 2.7493 2.7493 0.0000 -10.8491 -10.8491 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try23-opt2 315.6814 315.4552 -0.2262 2.8626 2.8636 0.0010 2.8041 2.8041 0.0000 -12.7358 -12.7358 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try23-opt2.gromacs0 316.2814 315.1375 -1.1439 2.8599 2.8656 0.0057 2.8011 2.8011 0.0000 -12.9717 -12.9717 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try24-opt2 326.4741 326.6190 0.1449 2.7644 2.7648 0.0004 2.7106 2.7106 0.0000 -13.2075 -13.2075 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try24-opt2.gromacs0 327.3383 327.0532 -0.2851 2.7642 2.7659 0.0017 2.7106 2.7106 0.0000 -13.2075 -13.2075 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try25-opt2 317.2506 316.9327 -0.3179 2.6740 2.6726 -0.0014 2.6004 2.6004 0.0000 -12.2642 -12.2642 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try25-opt2.gromacs0 317.5881 317.2041 -0.3840 2.6741 2.6739 -0.0002 2.6003 2.6003 0.0000 -12.5000 -12.5000 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try26-opt2 318.0993 318.0747 -0.0246 2.7261 2.7274 0.0013 2.6643 2.6643 0.0000 -12.5000 -12.5000 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try26-opt2.gromacs0 316.2408 316.2943 0.0535 2.7263 2.7311 0.0048 2.6638 2.6638 0.0000 -12.5000 -12.5000 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try27-opt2 319.9922 319.9281 -0.0641 2.7527 2.7527 0.0000 2.7045 2.7045 0.0000 -11.5566 -11.5566 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try27-opt2.gromacs0 320.9021 320.6578 -0.2443 2.7527 2.7517 -0.0010 2.7046 2.7046 0.0000 -11.5566 -11.5566 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try28-opt2 329.2606 328.9695 -0.2911 2.8012 2.8057 0.0045 2.7523 2.7523 0.0000 -11.5566 -11.5566 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try28-opt2.gromacs0 331.9713 331.5886 -0.3827 2.8013 2.8046 0.0033 2.7524 2.7524 0.0000 -11.3208 -11.3208 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try29-opt2 324.4891 324.0345 -0.4546 2.8226 2.8235 0.0009 2.7771 2.7771 0.0000 -14.3868 -14.3868 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try29-opt2.gromacs0 324.8285 324.3080 -0.5205 2.8230 2.8210 -0.0020 2.7778 2.7778 0.0000 -14.6226 -14.6226 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try3-opt2 317.0444 315.9040 -1.1404 2.8148 2.8161 0.0013 2.7531 2.7531 0.0000 -13.2075 -13.2075 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try30-opt2 276.1634 272.8147 -3.3487 2.6904 2.6901 -0.0003 2.6510 2.6510 0.0000 -17.2170 -17.2170 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try30-opt2.gromacs0 278.5218 276.9432 -1.5786 2.6902 2.6900 -0.0002 2.6517 2.6517 0.0000 -18.1604 -18.1604 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try31-opt2 272.2613 269.1895 -3.0718 2.6793 2.6799 0.0006 2.6343 2.6343 0.0000 -16.9811 -16.9811 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try31-opt2.gromacs0 274.5736 273.4567 -1.1169 2.6797 2.6805 0.0008 2.6350 2.6350 0.0000 -17.4528 -17.4528 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try32-opt2 324.5226 324.4096 -0.1130 2.8229 2.8253 0.0024 2.7773 2.7773 0.0000 -14.3868 -14.3868 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try32-opt2.gromacs0 325.1649 325.3343 0.1694 2.8229 2.8235 0.0006 2.7776 2.7776 0.0000 -14.3868 -14.3868 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try33-opt2 317.5690 317.6148 0.0458 2.7857 2.7881 0.0024 2.7397 2.7397 0.0000 -12.9717 -12.9717 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try33-opt2.gromacs0 318.4749 318.2516 -0.2233 2.7858 2.7893 0.0035 2.7401 2.7401 0.0000 -13.2075 -13.2075 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try34-opt2 282.9152 277.3141 -5.6011 2.6979 2.7016 0.0037 2.6649 2.6649 0.0000 -16.5094 -16.5094 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try34-opt2.gromacs0 285.2389 282.5807 -2.6582 2.6977 2.7050 0.0073 2.6656 2.6656 0.0000 -16.7453 -16.7453 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try35-opt2 329.3318 329.1281 -0.2037 2.9033 2.9048 0.0015 2.8600 2.8600 0.0000 -14.8585 -14.8585 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try35-opt2.gromacs0 329.1894 328.9218 -0.2676 2.9031 2.9050 0.0019 2.8603 2.8603 0.0000 -14.8585 -14.8585 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try36-opt2 283.2139 282.7669 -0.4470 2.5220 2.5273 0.0053 2.4335 2.4335 0.0000 -17.2170 -17.2170 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try36-opt2.gromacs0 281.8464 282.4781 0.6317 2.5216 2.5266 0.0050 2.4334 2.4334 0.0000 -16.9811 -16.9811 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try37-opt2 302.4754 302.5490 0.0736 2.6496 2.6484 -0.0012 2.5906 2.5906 0.0000 -16.0377 -16.0377 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try37-opt2.gromacs0 305.4604 305.4462 -0.0142 2.6500 2.6510 0.0010 2.5910 2.5910 0.0000 -16.0377 -16.0377 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try38-opt2 323.5524 323.3841 -0.1683 2.7870 2.7854 -0.0016 2.7359 2.7359 0.0000 -14.8585 -14.8585 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try38-opt2.gromacs0 320.1626 319.5691 -0.5935 2.7867 2.7876 0.0009 2.7361 2.7361 0.0000 -15.0943 -15.0943 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try39-opt2 319.9985 320.0499 0.0514 2.7745 2.7773 0.0028 2.7275 2.7275 0.0000 -13.6792 -13.6792 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try39-opt2.gromacs0 318.0124 318.1974 0.1850 2.7746 2.7748 0.0002 2.7281 2.7281 0.0000 -13.6792 -13.6792 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try4-opt2 302.5776 301.7207 -0.8569 2.5610 2.5640 0.0030 2.5076 2.5076 0.0000 -16.7453 -16.7453 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try40-opt2 328.6855 328.4077 -0.2778 2.9041 2.9037 -0.0004 2.8599 2.8599 0.0000 -14.8585 -14.8585 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try40-opt2.gromacs0 329.4173 329.0254 -0.3919 2.9039 2.9043 0.0004 2.8603 2.8603 0.0000 -15.0943 -15.0943 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try41-opt2 318.7540 318.4224 -0.3316 2.7311 2.7328 0.0017 2.6733 2.6733 0.0000 -11.0849 -11.0849 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try41-opt2.gromacs0 322.6680 322.3619 -0.3061 2.7310 2.7338 0.0028 2.6736 2.6736 0.0000 -10.8491 -10.8491 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try42-opt2 315.1185 314.3099 -0.8086 2.7325 2.7351 0.0026 2.6580 2.6580 0.0000 -11.7925 -11.7925 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try42-opt2.gromacs0 318.8526 317.2629 -1.5897 2.7324 2.7356 0.0032 2.6581 2.6581 0.0000 -11.7925 -11.7925 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try43-opt2 318.0564 317.8756 -0.1808 2.7850 2.7896 0.0046 2.7405 2.7405 0.0000 -13.4434 -13.4434 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try43-opt2.gromacs0 318.7317 318.6467 -0.0850 2.7850 2.7875 0.0025 2.7403 2.7403 0.0000 -12.9717 -12.9717 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try44-opt2.gromacs0 324.1728 323.4880 -0.6848 2.7830 2.7866 0.0036 2.7396 2.7396 0.0000 -13.2075 -13.2075 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try45-opt2 285.9157 285.4240 -0.4917 2.7207 2.7259 0.0052 2.6695 2.6695 0.0000 -15.3302 -15.3302 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try45-opt2.gromacs0 285.6196 286.0195 0.3999 2.7209 2.7252 0.0043 2.6702 2.6702 0.0000 -15.5660 -15.5660 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try46-opt2 323.8259 323.8579 0.0320 2.8127 2.8168 0.0041 2.7749 2.7749 0.0000 -14.6226 -14.6226 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try46-opt2.gromacs0 323.6829 324.1306 0.4477 2.8129 2.8187 0.0058 2.7753 2.7753 0.0000 -14.6226 -14.6226 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try47-opt2 278.7135 276.2618 -2.4517 2.6891 2.6900 0.0009 2.6526 2.6526 0.0000 -17.9245 -17.9245 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try47-opt2.gromacs0 279.1947 276.7810 -2.4137 2.6888 2.6901 0.0013 2.6529 2.6529 0.0000 -17.9245 -17.9245 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try48-opt2 323.3066 322.6948 -0.6118 2.8191 2.8215 0.0024 2.7779 2.7779 0.0000 -14.1509 -14.1509 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try48-opt2.gromacs0 323.3817 323.0102 -0.3715 2.8191 2.8174 -0.0017 2.7782 2.7782 0.0000 -14.1509 -14.1509 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try49-opt2 278.0077 275.3643 -2.6434 2.6948 2.6947 -0.0001 2.6588 2.6588 0.0000 -17.4528 -17.4528 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try49-opt2.gromacs0 280.5679 278.0127 -2.5552 2.6942 2.6926 -0.0016 2.6589 2.6589 0.0000 -17.6887 -17.6887 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try5-opt2 337.1791 337.4052 0.2261 2.8143 2.8124 -0.0019 2.7839 2.7839 0.0000 -11.7925 -11.7925 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try50-opt2 309.7380 309.7696 0.0316 2.7322 2.7350 0.0028 2.6740 2.6740 0.0000 -14.8585 -14.8585 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try50-opt2.gromacs0 310.1590 309.9543 -0.2047 2.7324 2.7343 0.0019 2.6742 2.6742 0.0000 -14.6226 -14.6226 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try6-opt2 323.0994 323.0336 -0.0658 2.7885 2.7913 0.0028 2.7600 2.7600 0.0000 -13.6792 -13.6792 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try7-opt2 334.2562 334.2041 -0.0521 2.8787 2.8843 0.0056 2.8318 2.8318 0.0000 -14.1509 -14.1509 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try8-opt2 328.2461 327.5711 -0.6750 2.9004 2.9005 0.0001 2.8571 2.8571 0.0000 -14.8585 -14.8585 0.0000 0.0000 0.0000 0.0000 T0314 T0314.try9-opt2 330.9540 330.3588 -0.5952 2.9041 2.9061 0.0020 2.8631 2.8631 0.0000 -12.7358 -12.7358 0.0000 0.0000 0.0000 0.0000 T0315 T0315.try1-opt2 -270.8178 -267.4992 3.3186 0.7880 0.7806 -0.0074 0.3416 0.3416 0.0000 -85.9684 -85.9684 0.0000 0.0000 0.0000 0.0000 T0315 T0315.try2-opt2 -260.3995 -258.2199 2.1796 0.7819 0.8142 0.0323 0.4001 0.4001 0.0000 -84.4862 -84.4862 0.0000 0.0000 0.0000 0.0000 T0315 T0315.try3-opt2 -265.8772 -264.9825 0.8947 0.7649 0.7898 0.0249 0.3650 0.3650 0.0000 -85.3755 -85.3755 0.0000 0.0000 0.0000 0.0000 T0316 T0316.try1-opt2 266.5877 265.8364 -0.7513 3.0956 3.0965 0.0009 3.0903 3.0903 0.0000 -18.1319 -18.1319 0.0000 0.0000 0.0000 0.0000 T0316 T0316.try10-opt2 277.7035 277.7898 0.0863 3.1207 3.1201 -0.0006 3.1117 3.1117 0.0000 -14.9038 -14.9038 0.0000 0.0000 0.0000 0.0000 T0316 T0316.try11-opt2 225.0751 224.3154 -0.7597 2.8810 2.8821 0.0011 2.8420 2.8420 0.0000 -23.0082 -23.0082 0.0000 0.0000 0.0000 0.0000 T0316 T0316.try12-opt2 254.5995 255.6579 1.0584 2.9556 2.9558 0.0002 2.9372 2.9372 0.0000 -17.7885 -17.7885 0.0000 0.0000 0.0000 0.0000 T0316 T0316.try13-opt2 238.9433 239.3690 0.4257 2.8323 2.8325 0.0002 2.8024 2.8024 0.0000 -25.5495 -25.5495 0.0000 0.0000 0.0000 0.0000 T0316 T0316.try14-opt2 277.1063 276.6978 -0.4085 3.1181 3.1185 0.0004 3.1098 3.1098 0.0000 -14.9725 -14.9725 0.0000 0.0000 0.0000 0.0000 T0316 T0316.try15-opt2 260.5905 258.8393 -1.7512 3.0297 3.0302 0.0005 3.0031 3.0031 0.0000 -21.8407 -21.8407 0.0000 0.0000 0.0000 0.0000 T0316 T0316.try16-opt2 242.2805 242.1433 -0.1372 2.8785 2.8800 0.0015 2.8474 2.8474 0.0000 -19.4368 -19.4368 0.0000 0.0000 0.0000 0.0000 T0316 T0316.try17-opt2 288.0511 288.4972 0.4461 2.9958 2.9951 -0.0007 2.9782 2.9782 0.0000 -14.1484 -14.1484 0.0000 0.0000 0.0000 0.0000 T0316 T0316.try18-opt2 276.7207 277.5266 0.8059 3.1395 3.1406 0.0011 3.1156 3.1156 0.0000 -15.7967 -15.7967 0.0000 0.0000 0.0000 0.0000 T0316 T0316.try19-opt2 255.9813 257.9472 1.9659 3.1348 3.1362 0.0014 3.1059 3.1059 0.0000 -19.4368 -19.4368 0.0000 0.0000 0.0000 0.0000 T0316 T0316.try2-opt2 259.9654 262.1501 2.1847 3.1404 3.1407 0.0003 3.1258 3.1258 0.0000 -18.5440 -18.5440 0.0000 0.0000 0.0000 0.0000 T0316 T0316.try20-opt2 275.7407 275.2508 -0.4899 3.1368 3.1378 0.0010 3.1123 3.1123 0.0000 -15.6593 -15.6593 0.0000 0.0000 0.0000 0.0000 T0316 T0316.try21-opt2 256.8816 258.9676 2.0860 3.1342 3.1347 0.0005 3.1065 3.1065 0.0000 -19.4368 -19.4368 0.0000 0.0000 0.0000 0.0000 T0316 T0316.try3-opt2 288.8255 288.4384 -0.3871 3.1649 3.1644 -0.0005 3.1523 3.1523 0.0000 -11.1951 -11.1951 0.0000 0.0000 0.0000 0.0000 T0316 T0316.try4-opt2 268.0329 267.6839 -0.3490 3.1793 3.1785 -0.0008 3.1542 3.1542 0.0000 -18.6126 -18.6126 0.0000 0.0000 0.0000 0.0000 T0316 T0316.try5-opt2 262.6677 260.0841 -2.5836 3.0952 3.0951 -0.0001 3.0825 3.0825 0.0000 -20.7418 -20.7418 0.0000 0.0000 0.0000 0.0000 T0316 T0316.try6-opt2 277.0398 276.8372 -0.2026 3.1148 3.1150 0.0002 3.1066 3.1066 0.0000 -14.9725 -14.9725 0.0000 0.0000 0.0000 0.0000 T0316 T0316.try7-opt2 258.0559 256.4198 -1.6361 3.0954 3.0979 0.0025 3.0733 3.0733 0.0000 -16.3462 -16.3462 0.0000 0.0000 0.0000 0.0000 T0316 T0316.try8-opt2 259.8643 259.3123 -0.5520 3.1346 3.1358 0.0012 3.1198 3.1198 0.0000 -18.7500 -18.7500 0.0000 0.0000 0.0000 0.0000 T0316 T0316.try9-opt2 237.5637 237.8386 0.2749 2.8339 2.8339 0.0000 2.8037 2.8037 0.0000 -25.8242 -25.8242 0.0000 0.0000 0.0000 0.0000 T0317 T0317.try1-opt2 -175.2275 -177.6809 -2.4534 1.5288 1.5324 0.0036 1.4981 1.4981 0.0000 -81.0510 -81.0510 0.0000 0.0000 0.0000 0.0000 T0317 T0317.try2-opt2 -175.3476 -172.1600 3.1876 1.5348 1.5350 0.0002 1.5070 1.5070 0.0000 -81.0510 -81.0510 0.0000 0.0000 0.0000 0.0000 T0318 T0318.try1-opt2 36.9789 38.4058 1.4269 2.2611 2.2611 0.0000 2.2168 2.2168 0.0000 -51.1294 -51.1294 0.0000 0.0000 0.0000 0.0000 T0318 T0318.try1-opt2.gromacs0 36.5254 37.0093 0.4839 2.2612 2.2594 -0.0018 2.2171 2.2171 0.0000 -51.5914 -51.5914 0.0000 0.0000 0.0000 0.0000 T0318 T0318.try2-opt2 84.2093 84.6662 0.4569 2.5540 2.5535 -0.0005 2.5067 2.5067 0.0000 -47.0739 -47.0739 0.0000 0.0000 0.0000 0.0000 T0318 T0318.try2-opt2.gromacs0 83.5999 83.7058 0.1059 2.5536 2.5536 0.0000 2.5064 2.5064 0.0000 -46.5092 -46.5092 0.0000 0.0000 0.0000 0.0000 T0318 T0318.try3-opt2 82.0787 82.7140 0.6353 2.5637 2.5632 -0.0005 2.5180 2.5180 0.0000 -46.8686 -46.8686 0.0000 0.0000 0.0000 0.0000 T0318 T0318.try3-opt2.gromacs0 84.1962 84.3654 0.1692 2.5634 2.5648 0.0014 2.5177 2.5177 0.0000 -46.3552 -46.3552 0.0000 0.0000 0.0000 0.0000 T0318 T0318.try4-opt2 79.4034 78.7012 -0.7022 2.7910 2.7919 0.0009 2.7554 2.7554 0.0000 -48.3060 -48.3060 0.0000 0.0000 0.0000 0.0000 T0318 T0318.try4-opt2.gromacs0 81.4251 84.6539 3.2288 2.7908 2.7944 0.0036 2.7553 2.7553 0.0000 -48.1520 -48.1520 0.0000 0.0000 0.0000 0.0000 T0318 dimer//try1-opt2 81.9411 83.8595 1.9184 2.5625 2.5621 -0.0004 2.5173 2.5173 0.0000 -46.9713 -46.9713 0.0000 0.0000 0.0000 0.0000 T0318 dimer//try2-opt2 79.2602 81.6351 2.3749 2.7906 2.7919 0.0013 2.7552 2.7552 0.0000 -48.0493 -48.0493 0.0000 0.0000 0.0000 0.0000 T0321 T0321.try1-opt2 256.8038 256.0078 -0.7960 3.0684 3.0698 0.0014 3.0526 3.0526 0.0000 -21.8238 -21.8238 0.0000 0.0000 0.0000 0.0000 T0321 T0321.try10-opt2 261.0330 260.1568 -0.8762 3.0484 3.0489 0.0005 3.0332 3.0332 0.0000 -19.9795 -19.9795 0.0000 0.0000 0.0000 0.0000 T0321 T0321.try11-opt2 258.9886 256.9400 -2.0486 2.9409 2.9405 -0.0004 2.9124 2.9124 0.0000 -19.7746 -19.7746 0.0000 0.0000 0.0000 0.0000 T0321 T0321.try11-opt2.gromacs0 256.8820 255.4780 -1.4040 2.9409 2.9397 -0.0012 2.9122 2.9122 0.0000 -19.5697 -19.5697 0.0000 0.0000 0.0000 0.0000 T0321 T0321.try12-opt2 260.8412 260.5392 -0.3020 3.0491 3.0499 0.0008 3.0319 3.0319 0.0000 -19.7746 -19.7746 0.0000 0.0000 0.0000 0.0000 T0321 T0321.try12-opt2.gromacs0 259.6202 258.8701 -0.7501 3.0491 3.0496 0.0005 3.0317 3.0317 0.0000 -19.8770 -19.8770 0.0000 0.0000 0.0000 0.0000 T0321 T0321.try13-opt2 259.9952 257.9122 -2.0830 2.9428 2.9421 -0.0007 2.9140 2.9140 0.0000 -19.7746 -19.7746 0.0000 0.0000 0.0000 0.0000 T0321 T0321.try13-opt2.gromacs0 258.5170 255.0322 -3.4848 2.9427 2.9422 -0.0005 2.9140 2.9140 0.0000 -19.6721 -19.6721 0.0000 0.0000 0.0000 0.0000 T0321 T0321.try14-opt2 259.3204 258.9071 -0.4133 2.9440 2.9435 -0.0005 2.9143 2.9143 0.0000 -19.8770 -19.8770 0.0000 0.0000 0.0000 0.0000 T0321 T0321.try14-opt2.gromacs0 258.5468 256.7982 -1.7486 2.9441 2.9425 -0.0016 2.9144 2.9144 0.0000 -19.8770 -19.8770 0.0000 0.0000 0.0000 0.0000 T0321 T0321.try15-opt2 255.8042 254.8982 -0.9060 2.9431 2.9438 0.0007 2.9149 2.9149 0.0000 -19.5697 -19.5697 0.0000 0.0000 0.0000 0.0000 T0321 T0321.try15-opt2.gromacs0 256.8379 256.6712 -0.1667 2.9430 2.9436 0.0006 2.9150 2.9150 0.0000 -19.4672 -19.4672 0.0000 0.0000 0.0000 0.0000 T0321 T0321.try16-opt2 222.2912 223.7312 1.4400 2.9005 2.8997 -0.0008 2.8716 2.8716 0.0000 -19.4672 -19.4672 0.0000 0.0000 0.0000 0.0000 T0321 T0321.try16-opt2.gromacs0 224.0986 226.9512 2.8526 2.9004 2.9004 0.0000 2.8717 2.8717 0.0000 -19.4672 -19.4672 0.0000 0.0000 0.0000 0.0000 T0321 T0321.try17-opt2 222.7211 222.5088 -0.2123 2.8973 2.8971 -0.0002 2.8682 2.8682 0.0000 -19.6721 -19.6721 0.0000 0.0000 0.0000 0.0000 T0321 T0321.try17-opt2.gromacs0 222.9178 225.2889 2.3711 2.8970 2.8963 -0.0007 2.8682 2.8682 0.0000 -19.2623 -19.2623 0.0000 0.0000 0.0000 0.0000 T0321 T0321.try2-opt2 258.7566 258.6920 -0.0646 3.0489 3.0508 0.0019 3.0321 3.0321 0.0000 -19.8770 -19.8770 0.0000 0.0000 0.0000 0.0000 T0321 T0321.try3-opt2 255.4105 256.2726 0.8621 2.9046 2.9041 -0.0005 2.8847 2.8847 0.0000 -19.4672 -19.4672 0.0000 0.0000 0.0000 0.0000 T0321 T0321.try4-opt2 259.5972 259.1632 -0.4340 3.0252 3.0234 -0.0018 3.0079 3.0079 0.0000 -19.9795 -19.9795 0.0000 0.0000 0.0000 0.0000 T0321 T0321.try5-opt2 273.3360 273.5453 0.2093 2.8741 2.8748 0.0007 2.8275 2.8275 0.0000 -17.4180 -17.4180 0.0000 0.0000 0.0000 0.0000 T0321 T0321.try6-opt2 281.3311 282.0588 0.7277 3.0098 3.0104 0.0006 2.9838 2.9838 0.0000 -17.4180 -17.4180 0.0000 0.0000 0.0000 0.0000 T0321 T0321.try7-opt2 261.2309 260.7177 -0.5132 3.0498 3.0507 0.0009 3.0331 3.0331 0.0000 -19.9795 -19.9795 0.0000 0.0000 0.0000 0.0000 T0321 T0321.try8-opt2 260.4042 260.0632 -0.3410 3.0496 3.0513 0.0017 3.0330 3.0330 0.0000 -20.0820 -20.0820 0.0000 0.0000 0.0000 0.0000 T0321 T0321.try9-opt2 263.4341 262.7625 -0.6716 3.0480 3.0485 0.0005 3.0324 3.0324 0.0000 -19.6721 -19.6721 0.0000 0.0000 0.0000 0.0000 T0322 dimer//try1-opt2 -20.0598 -16.5325 3.5273 2.0730 2.0812 0.0082 2.0282 2.0282 0.0000 -58.2746 -58.2746 0.0000 0.0000 0.0000 0.0000 T0322 dimer//try10-opt2 -55.9592 -58.4898 -2.5306 1.7479 1.7678 0.0199 1.6787 1.6787 0.0000 -65.3169 -65.3169 0.0000 0.0000 0.0000 0.0000 T0322 dimer//try10-opt2.unpack.gromacs0 -56.9272 -60.9765 -4.0493 1.7472 1.7576 0.0104 1.6779 1.6779 0.0000 -66.5493 -66.5493 0.0000 0.0000 0.0000 0.0000 T0322 dimer//try11-opt2 -62.5060 -63.0836 -0.5776 1.7367 1.7556 0.0189 1.6672 1.6672 0.0000 -65.4930 -65.4930 0.0000 0.0000 0.0000 0.0000 T0322 dimer//try11-opt2.unpack.gromacs0 -60.9146 -61.4111 -0.4965 1.7371 1.7531 0.0160 1.6679 1.6679 0.0000 -66.3732 -66.3732 0.0000 0.0000 0.0000 0.0000 T0322 dimer//try12-opt2 -64.3000 -63.2012 1.0988 1.7272 1.7423 0.0151 1.6571 1.6571 0.0000 -66.3732 -66.3732 0.0000 0.0000 0.0000 0.0000 T0322 dimer//try12-opt2.unpack.gromacs0 -61.1568 -62.7434 -1.5866 1.7277 1.7456 0.0179 1.6583 1.6583 0.0000 -64.7887 -64.7887 0.0000 0.0000 0.0000 0.0000 T0322 dimer//try13-opt2 -66.1844 -66.8158 -0.6314 1.7295 1.7395 0.0100 1.6573 1.6573 0.0000 -66.3732 -66.3732 0.0000 0.0000 0.0000 0.0000 T0322 dimer//try13-opt2.unpack.gromacs0 -64.9686 -63.4357 1.5329 1.7303 1.7450 0.0147 1.6586 1.6586 0.0000 -66.7254 -66.7254 0.0000 0.0000 0.0000 0.0000 T0322 dimer//try14-opt2 -62.9836 -61.0792 1.9044 1.7289 1.7452 0.0163 1.6559 1.6559 0.0000 -67.0775 -67.0775 0.0000 0.0000 0.0000 0.0000 T0322 dimer//try14-opt2.unpack.gromacs0 -66.1910 -61.7747 4.4163 1.7293 1.7416 0.0123 1.6561 1.6561 0.0000 -67.2535 -67.2535 0.0000 0.0000 0.0000 0.0000 T0322 dimer//try2-opt2 -18.3715 -19.8669 -1.4954 2.0442 2.0415 -0.0027 2.0064 2.0064 0.0000 -58.9789 -58.9789 0.0000 0.0000 0.0000 0.0000 T0322 dimer//try3-opt2 -18.5822 -18.8491 -0.2669 2.0453 2.0511 0.0058 2.0085 2.0085 0.0000 -59.1549 -59.1549 0.0000 0.0000 0.0000 0.0000 T0322 dimer//try4-opt2 -54.5638 -54.2245 0.3393 1.8470 1.8442 -0.0028 1.7665 1.7665 0.0000 -66.5493 -66.5493 0.0000 0.0000 0.0000 0.0000 T0322 dimer//try4-opt2.unpack.gromacs0 -53.3390 -54.5652 -1.2262 1.8472 1.8451 -0.0021 1.7667 1.7667 0.0000 -67.7817 -67.7817 0.0000 0.0000 0.0000 0.0000 T0322 dimer//try5-opt2 -64.2200 -61.5324 2.6876 1.7464 1.7606 0.0142 1.6696 1.6696 0.0000 -66.9014 -66.9014 0.0000 0.0000 0.0000 0.0000 T0322 dimer//try5-opt2.unpack.gromacs0 -61.6034 -60.2053 1.3981 1.7466 1.7529 0.0063 1.6705 1.6705 0.0000 -66.7254 -66.7254 0.0000 0.0000 0.0000 0.0000 T0322 dimer//try6-opt2 -66.5102 -63.6085 2.9017 1.7488 1.7594 0.0106 1.6742 1.6742 0.0000 -66.9014 -66.9014 0.0000 0.0000 0.0000 0.0000 T0322 dimer//try6-opt2.unpack.gromacs0 -63.8579 -61.1451 2.7128 1.7485 1.7573 0.0088 1.6747 1.6747 0.0000 -67.6056 -67.6056 0.0000 0.0000 0.0000 0.0000 T0322 dimer//try7-opt2 -65.1845 -58.5735 6.6110 1.7567 1.7724 0.0157 1.6842 1.6842 0.0000 -67.0775 -67.0775 0.0000 0.0000 0.0000 0.0000 T0322 dimer//try7-opt2.unpack.gromacs0 -61.6001 -60.4053 1.1948 1.7563 1.7701 0.0138 1.6841 1.6841 0.0000 -66.3732 -66.3732 0.0000 0.0000 0.0000 0.0000 T0322 dimer//try8-opt2 -57.9118 -57.5693 0.3425 1.8366 1.8365 -0.0001 1.7552 1.7552 0.0000 -65.3169 -65.3169 0.0000 0.0000 0.0000 0.0000 T0322 dimer//try8-opt2.unpack.gromacs0 -56.3372 -57.3329 -0.9957 1.8362 1.8386 0.0024 1.7559 1.7559 0.0000 -65.8451 -65.8451 0.0000 0.0000 0.0000 0.0000 T0322 dimer//try9-opt2 -58.3785 -57.5451 0.8334 1.8534 1.8557 0.0023 1.7797 1.7797 0.0000 -64.9648 -64.9648 0.0000 0.0000 0.0000 0.0000 T0322 dimer//try9-opt2.unpack.gromacs0 -52.8729 -54.6390 -1.7661 1.8534 1.8534 0.0000 1.7803 1.7803 0.0000 -64.4366 -64.4366 0.0000 0.0000 0.0000 0.0000 T0322 tr322 -44.4998 -43.2509 1.2489 1.8575 1.8584 0.0009 1.7877 1.7877 0.0000 -65.6690 -65.6690 0.0000 0.0000 0.0000 0.0000 T0322 tr322.gromacs0 -43.2192 -42.6248 0.5944 1.8579 1.8624 0.0045 1.7885 1.7885 0.0000 -66.3732 -66.3732 0.0000 0.0000 0.0000 0.0000 T0323 T0323.try1-opt2 107.9764 108.4232 0.4468 2.4118 2.4063 -0.0055 2.3610 2.3610 0.0000 -28.8018 -28.8018 0.0000 0.0000 0.0000 0.0000 T0323 T0323.try2-opt2 107.8869 106.5170 -1.3699 2.4098 2.4090 -0.0008 2.3647 2.3647 0.0000 -28.8018 -28.8018 0.0000 0.0000 0.0000 0.0000 T0323 T0323.try3-opt2 114.6223 113.2005 -1.4218 2.3697 2.3695 -0.0002 2.3113 2.3113 0.0000 -29.1475 -29.1475 0.0000 0.0000 0.0000 0.0000 T0323 T0323.try4-opt2 105.1383 104.4486 -0.6897 2.4092 2.4091 -0.0001 2.3640 2.3640 0.0000 -28.5714 -28.5714 0.0000 0.0000 0.0000 0.0000 T0324 T0324.try1-opt2 -34.7903 -37.8120 -3.0217 1.8132 1.8080 -0.0052 1.7016 1.7016 0.0000 -59.3447 -59.3447 0.0000 0.0000 0.0000 0.0000 T0324 T0324.try10-opt2 -154.9932 -151.2145 3.7787 1.1810 1.1874 0.0064 0.8444 0.8444 0.0000 -73.0583 -73.0583 0.0000 0.0000 0.0000 0.0000 T0324 T0324.try11-opt2 -153.7660 -155.2728 -1.5068 1.1865 1.1841 -0.0024 0.8528 0.8528 0.0000 -72.5728 -72.5728 0.0000 0.0000 0.0000 0.0000 T0324 T0324.try12-opt2 -159.1575 -159.3559 -0.1984 1.1848 1.1691 -0.0157 0.8460 0.8460 0.0000 -72.8155 -72.8155 0.0000 0.0000 0.0000 0.0000 T0324 T0324.try13-opt2 -156.0944 -155.9935 0.1009 1.1793 1.1751 -0.0042 0.8435 0.8435 0.0000 -73.0583 -73.0583 0.0000 0.0000 0.0000 0.0000 T0324 T0324.try2-opt2 -34.9204 -37.9714 -3.0510 1.8381 1.8324 -0.0057 1.7228 1.7228 0.0000 -58.3738 -58.3738 0.0000 0.0000 0.0000 0.0000 T0324 T0324.try3-opt2 -149.4333 -144.5610 4.8723 1.1574 1.1631 0.0057 0.8531 0.8531 0.0000 -72.3301 -72.3301 0.0000 0.0000 0.0000 0.0000 T0324 T0324.try4-opt2 -150.2755 -148.0879 2.1876 1.1641 1.1644 0.0003 0.8523 0.8523 0.0000 -72.5728 -72.5728 0.0000 0.0000 0.0000 0.0000 T0324 T0324.try5-opt2 -151.0651 -149.5019 1.5632 1.1855 1.1767 -0.0088 0.8481 0.8481 0.0000 -72.6942 -72.6942 0.0000 0.0000 0.0000 0.0000 T0324 T0324.try6-opt2 -153.1307 -154.5964 -1.4657 1.1535 1.1473 -0.0062 0.8516 0.8516 0.0000 -72.0874 -72.0874 0.0000 0.0000 0.0000 0.0000 T0324 T0324.try7-opt2 -47.0774 -49.5313 -2.4539 1.7995 1.7929 -0.0066 1.6635 1.6635 0.0000 -59.3447 -59.3447 0.0000 0.0000 0.0000 0.0000 T0324 T0324.try8-opt2 -145.0439 -144.4914 0.5525 1.1541 1.1502 -0.0039 0.8548 0.8548 0.0000 -72.0874 -72.0874 0.0000 0.0000 0.0000 0.0000 T0324 T0324.try9-opt2 -132.6545 -131.6901 0.9644 1.2938 1.2879 -0.0059 0.9458 0.9458 0.0000 -69.2961 -69.2961 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try1-opt2 171.1302 170.7684 -0.3618 2.4837 2.4872 0.0035 2.4135 2.4135 0.0000 -29.9038 -29.9038 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try10-opt2 173.5408 172.0432 -1.4976 2.3354 2.3368 0.0014 2.2540 2.2540 0.0000 -20.3846 -20.3846 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try11-opt2 221.5182 221.8012 0.2830 2.6889 2.6849 -0.0040 2.6460 2.6460 0.0000 -17.3077 -17.3077 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try12-opt2 153.9962 153.4368 -0.5594 2.3023 2.3032 0.0009 2.2303 2.2303 0.0000 -25.1923 -25.1923 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try13-opt2 156.8272 157.8788 1.0516 2.3783 2.3823 0.0040 2.3068 2.3068 0.0000 -31.9231 -31.9231 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try13-opt2.gromacs0 154.1948 152.3296 -1.8652 2.3780 2.3842 0.0062 2.3055 2.3055 0.0000 -31.8269 -31.8269 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try14-opt2 166.2193 165.7840 -0.4353 2.3289 2.3287 -0.0002 2.2723 2.2723 0.0000 -25.3846 -25.3846 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try14-opt2.gromacs0 170.0445 166.4355 -3.6090 2.3288 2.3318 0.0030 2.2722 2.2722 0.0000 -25.4808 -25.4808 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try15-opt2 154.4561 154.6521 0.1960 2.3787 2.3829 0.0042 2.3145 2.3145 0.0000 -31.8269 -31.8269 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try15-opt2.gromacs0 154.6576 153.3167 -1.3409 2.3780 2.3838 0.0058 2.3131 2.3131 0.0000 -31.8269 -31.8269 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try16-opt2 157.6701 157.6915 0.0214 2.3602 2.3641 0.0039 2.2976 2.2976 0.0000 -32.1154 -32.1154 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try16-opt2.gromacs0 160.6696 158.9504 -1.7192 2.3600 2.3641 0.0041 2.2968 2.2968 0.0000 -32.2115 -32.2115 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try17-opt2 158.7802 159.0949 0.3147 2.3768 2.3797 0.0029 2.3085 2.3085 0.0000 -31.7308 -31.7308 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try17-opt2.gromacs0 158.0465 157.6028 -0.4437 2.3765 2.3794 0.0029 2.3071 2.3071 0.0000 -31.9231 -31.9231 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try18-opt2 165.3131 164.6795 -0.6336 2.4571 2.4557 -0.0014 2.3974 2.3974 0.0000 -23.0769 -23.0769 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try18-opt2.gromacs0 167.9877 167.8835 -0.1042 2.4569 2.4544 -0.0025 2.3968 2.3968 0.0000 -23.6538 -23.6538 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try19-opt2 167.4293 165.1277 -2.3016 2.4163 2.4202 0.0039 2.3489 2.3489 0.0000 -30.9615 -30.9615 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try19-opt2.gromacs0 164.0171 162.7572 -1.2599 2.4157 2.4201 0.0044 2.3475 2.3475 0.0000 -31.0577 -31.0577 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try2-opt2 176.8881 175.4859 -1.4022 2.6824 2.6821 -0.0003 2.6341 2.6341 0.0000 -27.3077 -27.3077 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try20-opt2 200.0028 201.8465 1.8437 2.5262 2.5252 -0.0010 2.4652 2.4652 0.0000 -21.4423 -21.4423 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try20-opt2.gromacs0 200.8380 200.6479 -0.1901 2.5259 2.5258 -0.0001 2.4649 2.4649 0.0000 -21.8269 -21.8269 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try21-opt2 158.2640 161.0227 2.7587 2.3770 2.3810 0.0040 2.3169 2.3169 0.0000 -32.8846 -32.8846 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try21-opt2.gromacs0 159.4003 159.0680 -0.3323 2.3763 2.3788 0.0025 2.3151 2.3151 0.0000 -33.3654 -33.3654 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try22-opt2 155.1558 152.5942 -2.5616 2.3762 2.3787 0.0025 2.3083 2.3083 0.0000 -30.7692 -30.7692 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try22-opt2.gromacs0 156.0040 154.0736 -1.9304 2.3755 2.3762 0.0007 2.3067 2.3067 0.0000 -30.8654 -30.8654 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try23-opt2 156.8311 157.3972 0.5661 2.3609 2.3651 0.0042 2.2982 2.2982 0.0000 -32.3077 -32.3077 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try23-opt2.gromacs0 160.6446 155.1079 -5.5367 2.3608 2.3640 0.0032 2.2976 2.2976 0.0000 -32.5000 -32.5000 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try24-opt2 162.9805 161.2864 -1.6941 2.3787 2.3807 0.0020 2.3120 2.3120 0.0000 -29.8077 -29.8077 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try24-opt2.gromacs0 164.3656 161.1590 -3.2066 2.3781 2.3808 0.0027 2.3104 2.3104 0.0000 -29.6154 -29.6154 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try25-opt2 168.3847 166.9776 -1.4071 2.3668 2.3688 0.0020 2.3021 2.3021 0.0000 -31.2500 -31.2500 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try25-opt2.gromacs0 170.4363 169.1567 -1.2796 2.3661 2.3712 0.0051 2.3000 2.3000 0.0000 -31.5385 -31.5385 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try26-opt2 164.7412 163.4154 -1.3258 2.3781 2.3808 0.0027 2.3123 2.3123 0.0000 -29.6154 -29.6154 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try26-opt2.gromacs0 167.3034 164.2575 -3.0459 2.3778 2.3819 0.0041 2.3118 2.3118 0.0000 -29.7115 -29.7115 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try27-opt2 168.6789 167.8587 -0.8202 2.3639 2.3637 -0.0002 2.2986 2.2986 0.0000 -31.6346 -31.6346 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try27-opt2.gromacs0 169.5696 166.8768 -2.6928 2.3636 2.3630 -0.0006 2.2976 2.2976 0.0000 -31.8269 -31.8269 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try3-opt2 179.3985 181.8590 2.4605 2.6236 2.6260 0.0024 2.5791 2.5791 0.0000 -24.5192 -24.5192 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try4-opt2 192.1606 199.4420 7.2814 2.6089 2.6127 0.0038 2.5499 2.5499 0.0000 -25.1923 -25.1923 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try5-opt2 173.7206 173.1617 -0.5589 2.5023 2.5048 0.0025 2.4175 2.4175 0.0000 -28.6538 -28.6538 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try6-opt2 148.9987 151.1401 2.1414 2.5313 2.5307 -0.0006 2.4859 2.4859 0.0000 -31.4423 -31.4423 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try7-opt2 182.4903 182.1013 -0.3890 2.3757 2.3740 -0.0017 2.3206 2.3206 0.0000 -23.8462 -23.8462 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try8-opt2 214.5268 214.1287 -0.3981 2.5628 2.5602 -0.0026 2.5125 2.5125 0.0000 -19.5192 -19.5192 0.0000 0.0000 0.0000 0.0000 T0325 T0325.try9-opt2 158.5213 156.1932 -2.3281 2.3757 2.3803 0.0046 2.3088 2.3088 0.0000 -31.2500 -31.2500 0.0000 0.0000 0.0000 0.0000 T0326 T0326.try1-opt2 -90.8645 -92.0571 -1.1926 2.0603 2.0613 0.0010 2.0968 2.0968 0.0000 -73.8754 -73.8754 0.0000 0.0000 0.0000 0.0000 T0326 T0326.try2-opt2 229.8123 229.3149 -0.4974 2.8336 2.8346 0.0010 2.8165 2.8165 0.0000 -23.4429 -23.4429 0.0000 0.0000 0.0000 0.0000 T0326 T0326.try3-opt2 -94.3816 -95.2586 -0.8770 2.0455 2.0495 0.0040 2.0836 2.0836 0.0000 -76.1246 -76.1246 0.0000 0.0000 0.0000 0.0000 T0326 T0326.try4-opt2 -112.3563 -109.8906 2.4657 1.9210 1.9238 0.0028 1.9381 1.9381 0.0000 -76.6436 -76.6436 0.0000 0.0000 0.0000 0.0000 T0326 T0326.try5-opt2 -175.4957 -170.4608 5.0349 1.2673 1.2716 0.0043 1.1015 1.1015 0.0000 -78.8062 -78.8062 0.0000 0.0000 0.0000 0.0000 T0326 T0326.try6-opt2 -175.2396 -175.7243 -0.4847 1.2707 1.2736 0.0029 1.1089 1.1089 0.0000 -78.8927 -78.8927 0.0000 0.0000 0.0000 0.0000 T0326 T0326.try7-opt2 -169.4615 -169.1443 0.3172 1.2876 1.3001 0.0125 1.1361 1.1361 0.0000 -79.1522 -79.1522 0.0000 0.0000 0.0000 0.0000 T0326 dimer//try1-opt2 -112.1451 -109.0756 3.0695 1.9259 1.9308 0.0049 1.9460 1.9460 0.0000 -74.5675 -74.5675 0.0000 0.0000 0.0000 0.0000 T0326 dimer//try2-opt2 -89.3322 -89.8303 -0.4981 2.2884 2.2913 0.0029 2.3298 2.3298 0.0000 -75.8651 -75.8651 0.0000 0.0000 0.0000 0.0000 T0326 dimer//try3-opt2 -162.2091 -161.0819 1.1272 1.4039 1.4105 0.0066 1.3013 1.3013 0.0000 -78.0277 -78.0277 0.0000 0.0000 0.0000 0.0000 T0326 dimer//try4-opt2 -162.2524 -162.6441 -0.3917 1.4042 1.4073 0.0031 1.3027 1.3027 0.0000 -78.2007 -78.2007 0.0000 0.0000 0.0000 0.0000 T0326 dimer//try5-opt2 -174.7674 -176.2324 -1.4650 1.2899 1.2850 -0.0049 1.1369 1.1369 0.0000 -78.8927 -78.8927 0.0000 0.0000 0.0000 0.0000 T0327 T0327.try1-opt2 19.3008 22.3543 3.0535 1.7043 1.7061 0.0018 1.5478 1.5478 0.0000 -52.2436 -52.2436 0.0000 0.0000 0.0000 0.0000 T0327 T0327.try2-opt2 25.6616 21.1637 -4.4979 1.7580 1.7465 -0.0115 1.5816 1.5816 0.0000 -53.2051 -53.2051 0.0000 0.0000 0.0000 0.0000 T0327 T0327.try3-opt2 115.0687 117.4243 2.3556 2.3803 2.3751 -0.0052 2.3019 2.3019 0.0000 -40.3846 -40.3846 0.0000 0.0000 0.0000 0.0000 T0327 T0327.try4-opt2 75.6275 72.0303 -3.5972 1.8651 1.8674 0.0023 1.6343 1.6343 0.0000 -47.1154 -47.1154 0.0000 0.0000 0.0000 0.0000 T0327 dimer//try1-opt2 111.1802 113.8932 2.7130 2.4179 2.4102 -0.0077 2.3523 2.3523 0.0000 -36.5385 -36.5385 0.0000 0.0000 0.0000 0.0000 T0327 dimer//try1-opt2.unpack.gromacs0 113.8627 114.1703 0.3076 2.4180 2.4210 0.0030 2.3525 2.3525 0.0000 -36.5385 -36.5385 0.0000 0.0000 0.0000 0.0000 T0327 dimer//try10-opt2 70.9575 63.0838 -7.8737 1.8947 1.8927 -0.0020 1.7784 1.7784 0.0000 -48.7179 -48.7179 0.0000 0.0000 0.0000 0.0000 T0327 dimer//try10-opt2.unpack.gromacs0 73.7005 63.5568 -10.1437 1.8944 1.8875 -0.0069 1.7795 1.7795 0.0000 -49.3590 -49.3590 0.0000 0.0000 0.0000 0.0000 T0327 dimer//try11-opt2 68.6950 62.3573 -6.3377 1.8976 1.8881 -0.0095 1.7790 1.7790 0.0000 -49.3590 -49.3590 0.0000 0.0000 0.0000 0.0000 T0327 dimer//try11-opt2.unpack.gromacs0 66.1654 60.2734 -5.8920 1.8967 1.8912 -0.0055 1.7786 1.7786 0.0000 -50.3205 -50.3205 0.0000 0.0000 0.0000 0.0000 T0327 dimer//try12-opt2 57.6845 54.4848 -3.1997 1.8920 1.8712 -0.0208 1.7630 1.7630 0.0000 -50.0000 -50.0000 0.0000 0.0000 0.0000 0.0000 T0327 dimer//try12-opt2.unpack.gromacs0 56.3616 55.3278 -1.0338 1.8922 1.8711 -0.0211 1.7640 1.7640 0.0000 -50.9615 -50.9615 0.0000 0.0000 0.0000 0.0000 T0327 dimer//try13-opt2 59.0963 55.2667 -3.8296 1.8825 1.8776 -0.0049 1.7629 1.7629 0.0000 -50.0000 -50.0000 0.0000 0.0000 0.0000 0.0000 T0327 dimer//try13-opt2.unpack.gromacs0 54.5352 52.1478 -2.3874 1.8823 1.8703 -0.0120 1.7643 1.7643 0.0000 -51.6026 -51.6026 0.0000 0.0000 0.0000 0.0000 T0327 dimer//try14-opt2 69.6814 64.9895 -4.6919 1.8987 1.8874 -0.0113 1.7790 1.7790 0.0000 -49.3590 -49.3590 0.0000 0.0000 0.0000 0.0000 T0327 dimer//try14-opt2.unpack.gromacs0 68.4325 65.6612 -2.7713 1.8977 1.8927 -0.0050 1.7788 1.7788 0.0000 -50.0000 -50.0000 0.0000 0.0000 0.0000 0.0000 T0327 dimer//try15-opt2 65.0467 63.2044 -1.8423 1.9170 1.9061 -0.0109 1.8011 1.8011 0.0000 -50.0000 -50.0000 0.0000 0.0000 0.0000 0.0000 T0327 dimer//try15-opt2.unpack.gromacs0 64.1019 61.3317 -2.7702 1.9162 1.9096 -0.0066 1.8001 1.8001 0.0000 -50.0000 -50.0000 0.0000 0.0000 0.0000 0.0000 T0327 dimer//try2-opt2 121.1908 120.5201 -0.6707 2.2957 2.2950 -0.0007 2.1693 2.1693 0.0000 -38.7821 -38.7821 0.0000 0.0000 0.0000 0.0000 T0327 dimer//try2-opt2.unpack.gromacs0 119.1213 122.1477 3.0264 2.2952 2.2940 -0.0012 2.1696 2.1696 0.0000 -38.4615 -38.4615 0.0000 0.0000 0.0000 0.0000 T0327 dimer//try3-opt2 42.4994 42.6176 0.1182 1.8082 1.8044 -0.0038 1.6570 1.6570 0.0000 -53.2051 -53.2051 0.0000 0.0000 0.0000 0.0000 T0327 dimer//try3-opt2.unpack.gromacs0 37.8368 39.1075 1.2707 1.8071 1.8042 -0.0029 1.6577 1.6577 0.0000 -53.5256 -53.5256 0.0000 0.0000 0.0000 0.0000 T0327 dimer//try4-opt2 63.2822 63.8522 0.5700 1.9506 1.9523 0.0017 1.8546 1.8546 0.0000 -48.3974 -48.3974 0.0000 0.0000 0.0000 0.0000 T0327 dimer//try4-opt2.unpack.gromacs0 59.4562 59.2815 -0.1747 1.9499 1.9520 0.0021 1.8554 1.8554 0.0000 -49.0385 -49.0385 0.0000 0.0000 0.0000 0.0000 T0327 dimer//try5-opt2 56.5918 59.0949 2.5031 1.8856 1.9029 0.0173 1.7429 1.7429 0.0000 -48.7179 -48.7179 0.0000 0.0000 0.0000 0.0000 T0327 dimer//try5-opt2.unpack.gromacs0 61.0728 55.4618 -5.6110 1.8853 1.8750 -0.0103 1.7439 1.7640 0.0201 -48.3974 -50.9615 -2.5641 0.0000 0.0000 0.0000 T0327 dimer//try6-opt2 64.8659 63.7585 -1.1074 1.9237 1.9191 -0.0046 1.8038 1.8038 0.0000 -49.0385 -49.0385 0.0000 0.0000 0.0000 0.0000 T0327 dimer//try6-opt2.unpack.gromacs0 62.2424 60.3874 -1.8550 1.9226 1.9177 -0.0049 1.8039 1.8039 0.0000 -49.3590 -49.3590 0.0000 0.0000 0.0000 0.0000 T0327 dimer//try7-opt2 68.3797 66.8793 -1.5004 1.9991 2.0019 0.0028 1.8735 1.8735 0.0000 -48.7179 -48.7179 0.0000 0.0000 0.0000 0.0000 T0327 dimer//try7-opt2.unpack.gromacs0 65.9157 63.6950 -2.2207 1.9979 1.9985 0.0006 1.8736 1.8736 0.0000 -49.0385 -49.0385 0.0000 0.0000 0.0000 0.0000 T0327 dimer//try8-opt2 67.0573 65.3300 -1.7273 1.8662 1.8775 0.0113 1.7469 1.7469 0.0000 -49.3590 -49.3590 0.0000 0.0000 0.0000 0.0000 T0327 dimer//try8-opt2.unpack.gromacs0 66.0728 63.1038 -2.9690 1.8656 1.8704 0.0048 1.7471 1.7471 0.0000 -49.6795 -49.6795 0.0000 0.0000 0.0000 0.0000 T0327 dimer//try9-opt2 70.3510 64.6785 -5.6725 1.8914 1.8877 -0.0037 1.7706 1.7706 0.0000 -49.0385 -49.0385 0.0000 0.0000 0.0000 0.0000 T0327 dimer//try9-opt2.unpack.gromacs0 71.4465 61.4230 -10.0235 1.8909 1.8822 -0.0087 1.7713 1.7713 0.0000 -49.6795 -49.6795 0.0000 0.0000 0.0000 0.0000 T0328 3mer//try1-opt2 -197.2287 -199.3222 -2.0935 0.9639 0.9602 -0.0037 0.6433 0.6433 0.0000 -79.8860 -79.8860 0.0000 0.0000 0.0000 0.0000 T0328 T0328.try1-opt2 -196.8122 -200.6474 -3.8352 0.9624 0.9607 -0.0017 0.6427 0.6427 0.0000 -80.1303 -80.1303 0.0000 0.0000 0.0000 0.0000 T0328 T0328.try2-opt2 -197.1294 -198.9446 -1.8152 0.9628 0.9498 -0.0130 0.6441 0.6441 0.0000 -79.9674 -79.9674 0.0000 0.0000 0.0000 0.0000 T0329 T0329.try10-opt2 36.2419 34.4409 -1.8010 2.1624 2.1655 0.0031 2.1146 2.1146 0.0000 -47.8033 -47.8033 0.0000 0.0000 0.0000 0.0000 T0329 T0329.try11-opt2 -79.1802 -75.9573 3.2229 1.8023 1.8071 0.0048 1.7424 1.7424 0.0000 -61.7155 -61.7155 0.0000 0.0000 0.0000 0.0000 T0329 T0329.try12-opt2 -24.2572 -19.4545 4.8027 1.9149 1.9122 -0.0027 1.8365 1.8365 0.0000 -59.1004 -59.1004 0.0000 0.0000 0.0000 0.0000 T0329 T0329.try13-opt2 -37.4168 -36.1468 1.2700 1.9575 1.9561 -0.0014 1.8930 1.8930 0.0000 -60.2510 -60.2510 0.0000 0.0000 0.0000 0.0000 T0329 T0329.try14-opt2 36.3863 34.0692 -2.3171 2.1640 2.1675 0.0035 2.1170 2.1170 0.0000 -46.7573 -46.7573 0.0000 0.0000 0.0000 0.0000 T0329 T0329.try2-opt2 39.2004 39.1649 -0.0355 2.3338 2.3377 0.0039 2.2766 2.2766 0.0000 -50.1046 -50.1046 0.0000 0.0000 0.0000 0.0000 T0329 T0329.try3-opt2 -33.1968 -35.7189 -2.5221 1.8457 1.8458 0.0001 1.7826 1.7826 0.0000 -60.1464 -60.1464 0.0000 0.0000 0.0000 0.0000 T0329 T0329.try4-opt2 -31.9893 -31.3552 0.6341 1.9567 1.9605 0.0038 1.8920 1.8920 0.0000 -60.0418 -60.0418 0.0000 0.0000 0.0000 0.0000 T0329 T0329.try5-opt2 -27.6259 -23.9551 3.6708 1.9563 1.9564 0.0001 1.8936 1.8936 0.0000 -59.5188 -59.5188 0.0000 0.0000 0.0000 0.0000 T0329 T0329.try6-opt2 -14.3167 -11.7914 2.5253 2.1277 2.1282 0.0005 2.0620 2.0620 0.0000 -57.6360 -57.6360 0.0000 0.0000 0.0000 0.0000 T0329 T0329.try7-opt2 -33.5337 -32.1177 1.4160 1.9420 1.9419 -0.0001 1.8742 1.8742 0.0000 -60.3556 -60.3556 0.0000 0.0000 0.0000 0.0000 T0329 T0329.try8-opt2 -36.3573 -33.0171 3.3402 1.9561 1.9598 0.0037 1.8944 1.8944 0.0000 -60.3556 -60.3556 0.0000 0.0000 0.0000 0.0000 T0329 T0329.try9-opt2 47.2425 47.9673 0.7248 1.7894 1.7931 0.0037 1.6426 1.6426 0.0000 -45.7113 -45.7113 0.0000 0.0000 0.0000 0.0000 T0330 T0330.try1-opt2 68.6697 68.4420 -0.2277 2.1117 2.1148 0.0031 2.0317 2.0317 0.0000 -44.5556 -44.5556 0.0000 0.0000 0.0000 0.0000 T0330 T0330.try10-opt2 -9.1542 -10.4309 -1.2767 1.7962 1.7985 0.0023 1.6231 1.6231 0.0000 -50.8889 -50.8889 0.0000 0.0000 0.0000 0.0000 T0330 T0330.try10-opt2.gromacs0 -6.7536 -4.5842 2.1694 1.7964 1.7964 0.0000 1.6234 1.6234 0.0000 -49.6667 -49.6667 0.0000 0.0000 0.0000 0.0000 T0330 T0330.try11-opt2 -6.0014 -6.6520 -0.6506 1.8283 1.8313 0.0030 1.6465 1.6465 0.0000 -49.3333 -49.3333 0.0000 0.0000 0.0000 0.0000 T0330 T0330.try11-opt2.gromacs0 -6.2328 -7.2635 -1.0307 1.8282 1.8279 -0.0003 1.6465 1.6465 0.0000 -49.2222 -49.2222 0.0000 0.0000 0.0000 0.0000 T0330 T0330.try12-opt2 -7.8221 -7.0675 0.7546 1.8230 1.8250 0.0020 1.6418 1.6418 0.0000 -48.2222 -48.2222 0.0000 0.0000 0.0000 0.0000 T0330 T0330.try12-opt2.gromacs0 -8.7486 -8.9799 -0.2313 1.8223 1.8261 0.0038 1.6417 1.6417 0.0000 -48.3333 -48.3333 0.0000 0.0000 0.0000 0.0000 T0330 T0330.try13-opt2 -51.4272 -51.6940 -0.2668 1.5991 1.6003 0.0012 1.4500 1.4500 0.0000 -55.8889 -55.8889 0.0000 0.0000 0.0000 0.0000 T0330 T0330.try13-opt2.gromacs0 -52.0818 -55.1923 -3.1105 1.5989 1.6004 0.0015 1.4498 1.4498 0.0000 -56.3333 -56.3333 0.0000 0.0000 0.0000 0.0000 T0330 T0330.try2-opt2 -10.8516 -9.7177 1.1339 1.7984 1.7961 -0.0023 1.6160 1.6160 0.0000 -50.2222 -50.2222 0.0000 0.0000 0.0000 0.0000 T0330 T0330.try3-opt2 47.2981 46.3090 -0.9891 2.1324 2.1358 0.0034 2.0540 2.0540 0.0000 -43.8889 -43.8889 0.0000 0.0000 0.0000 0.0000 T0330 T0330.try4-opt2 75.4707 77.6656 2.1949 2.1178 2.1213 0.0035 2.0384 2.0384 0.0000 -41.0000 -41.0000 0.0000 0.0000 0.0000 0.0000 T0330 T0330.try5-opt2 -9.3209 -10.8110 -1.4901 1.7907 1.7934 0.0027 1.6127 1.6127 0.0000 -51.2222 -51.2222 0.0000 0.0000 0.0000 0.0000 T0330 T0330.try6-opt2 78.1641 81.0827 2.9186 2.1145 2.1191 0.0046 2.0347 2.0347 0.0000 -41.7778 -41.7778 0.0000 0.0000 0.0000 0.0000 T0330 T0330.try7-opt2 -8.4309 -6.8097 1.6212 1.8268 1.8241 -0.0027 1.6443 1.6443 0.0000 -48.8889 -48.8889 0.0000 0.0000 0.0000 0.0000 T0330 T0330.try7-opt2.gromacs0 -8.0773 -9.0659 -0.9886 1.8263 1.8302 0.0039 1.6439 1.6439 0.0000 -49.1111 -49.1111 0.0000 0.0000 0.0000 0.0000 T0330 T0330.try8-opt2 -9.2130 -11.9699 -2.7569 1.7899 1.7855 -0.0044 1.6100 1.6100 0.0000 -50.6667 -50.6667 0.0000 0.0000 0.0000 0.0000 T0330 T0330.try8-opt2.gromacs0 -6.9168 -9.2931 -2.3763 1.7897 1.7864 -0.0033 1.6103 1.6103 0.0000 -50.6667 -50.6667 0.0000 0.0000 0.0000 0.0000 T0330 T0330.try9-opt2 73.9420 74.9716 1.0296 2.1158 2.1195 0.0037 2.0370 2.0370 0.0000 -43.1111 -43.1111 0.0000 0.0000 0.0000 0.0000 T0330 T0330.try9-opt2.gromacs0 75.1870 76.3133 1.1263 2.1158 2.1189 0.0031 2.0371 2.0371 0.0000 -43.2222 -43.2222 0.0000 0.0000 0.0000 0.0000 T0331 T0331.try1-opt2 -11.2907 -12.0109 -0.7202 1.8555 1.8539 -0.0016 1.7016 1.7016 0.0000 -63.6691 -63.6691 0.0000 0.0000 0.0000 0.0000 T0331 T0331.try2-opt2 130.5215 132.1438 1.6223 2.8213 2.8164 -0.0049 2.7839 2.7839 0.0000 -47.4820 -47.4820 0.0000 0.0000 0.0000 0.0000 T0331 T0331.try3-opt2 -30.8412 -27.8524 2.9888 2.0002 2.0005 0.0003 1.9182 1.9182 0.0000 -57.5540 -57.5540 0.0000 0.0000 0.0000 0.0000 T0331 T0331.try4-opt2 -67.1372 -67.0889 0.0483 1.7685 1.7652 -0.0033 1.6348 1.6348 0.0000 -60.7914 -60.7914 0.0000 0.0000 0.0000 0.0000 T0331 T0331.try5-opt2 -64.9990 -68.0890 -3.0900 1.7719 1.7792 0.0073 1.6442 1.6442 0.0000 -61.1511 -61.1511 0.0000 0.0000 0.0000 0.0000 T0331 T0331.try6-opt2 -66.6640 -69.6006 -2.9366 1.7761 1.7815 0.0054 1.6469 1.6469 0.0000 -61.6906 -61.6906 0.0000 0.0000 0.0000 0.0000 T0331 dimer//try1-opt2 -61.8923 -70.1223 -8.2300 1.7736 1.7766 0.0030 1.6495 1.6495 0.0000 -61.6906 -61.6906 0.0000 0.0000 0.0000 0.0000 T0331 dimer//try2-opt2 -63.6680 -65.0098 -1.3418 1.7680 1.7739 0.0059 1.6443 1.6443 0.0000 -61.1511 -61.1511 0.0000 0.0000 0.0000 0.0000 T0331 dimer//try3-opt2 132.5828 130.7152 -1.8676 2.8218 2.8171 -0.0047 2.7836 2.7836 0.0000 -47.4820 -47.4820 0.0000 0.0000 0.0000 0.0000 T0331 dimer//try4-opt2 -65.2660 -69.3884 -4.1224 1.7639 1.7746 0.0107 1.6442 1.6442 0.0000 -62.7698 -62.7698 0.0000 0.0000 0.0000 0.0000 T0331 dimer//try5-opt2 -66.9552 -67.8944 -0.9392 1.7571 1.7749 0.0178 1.6376 1.6376 0.0000 -60.9712 -60.9712 0.0000 0.0000 0.0000 0.0000 T0331 dimer//try6-opt2 131.1798 123.4812 -7.6986 2.8205 2.8178 -0.0027 2.7823 2.7823 0.0000 -46.7626 -46.7626 0.0000 0.0000 0.0000 0.0000 T0331 dimer//try7-opt2 -65.5115 -68.6823 -3.1708 1.7751 1.7820 0.0069 1.6492 1.6492 0.0000 -61.6906 -61.6906 0.0000 0.0000 0.0000 0.0000 T0331 dimer//try7-opt2.unpack.gromacs0 -62.5156 -62.8919 -0.3763 1.7745 1.7763 0.0018 1.6487 1.6487 0.0000 -61.3309 -61.3309 0.0000 0.0000 0.0000 0.0000 T0331 dimer//try8-opt2 -64.7659 -65.9227 -1.1568 1.7695 1.7725 0.0030 1.6443 1.6443 0.0000 -60.9712 -60.9712 0.0000 0.0000 0.0000 0.0000 T0331 dimer//try8-opt2.unpack.gromacs0 -65.2632 -68.5695 -3.3063 1.7690 1.7711 0.0021 1.6444 1.6444 0.0000 -61.1511 -61.1511 0.0000 0.0000 0.0000 0.0000 T0331 dimer//try9-opt2 131.4330 129.5954 -1.8376 2.8255 2.8197 -0.0058 2.7836 2.7836 0.0000 -47.4820 -47.4820 0.0000 0.0000 0.0000 0.0000 T0331 dimer//try9-opt2.unpack.gromacs0 132.8286 127.4439 -5.3847 2.8253 2.8211 -0.0042 2.7836 2.7836 0.0000 -47.4820 -47.4820 0.0000 0.0000 0.0000 0.0000 T0332 T0332.try1-opt2 -146.6281 -149.2032 -2.5751 1.2390 1.2333 -0.0057 1.0265 1.0265 0.0000 -75.0000 -75.0000 0.0000 0.0000 0.0000 0.0000 T0332 T0332.try1-opt2.gromacs0 -151.2650 -152.4051 -1.1401 1.2386 1.2272 -0.0114 1.0267 1.0267 0.0000 -74.5283 -74.5283 0.0000 0.0000 0.0000 0.0000 T0332 T0332.try2-opt2 -149.3579 -152.1360 -2.7781 1.2442 1.2264 -0.0178 1.0283 1.0283 0.0000 -74.2138 -74.2138 0.0000 0.0000 0.0000 0.0000 T0332 T0332.try2-opt2.gromacs0 -147.5283 -149.1982 -1.6699 1.2436 1.2328 -0.0108 1.0275 1.0275 0.0000 -74.3711 -74.3711 0.0000 0.0000 0.0000 0.0000 T0332 T0332.try3-opt2 -152.1185 -156.9493 -4.8308 1.2344 1.2277 -0.0067 1.0302 1.0302 0.0000 -75.0000 -75.0000 0.0000 0.0000 0.0000 0.0000 T0332 T0332.try3-opt2.gromacs0 -152.9694 -153.3711 -0.4017 1.2339 1.2297 -0.0042 1.0307 1.0307 0.0000 -74.5283 -74.5283 0.0000 0.0000 0.0000 0.0000 T0332 T0332.try4-opt2 -151.0849 -152.3686 -1.2837 1.2478 1.2326 -0.0152 1.0328 1.0328 0.0000 -75.0000 -75.0000 0.0000 0.0000 0.0000 0.0000 T0332 T0332.try4-opt2.gromacs0 -149.3879 -150.1544 -0.7665 1.2465 1.2311 -0.0154 1.0313 1.0313 0.0000 -74.6855 -74.6855 0.0000 0.0000 0.0000 0.0000 T0332 dimer//try1-opt2 -150.2645 -154.6254 -4.3609 1.2371 1.2230 -0.0141 1.0261 1.0261 0.0000 -75.0000 -75.0000 0.0000 0.0000 0.0000 0.0000 T0332 dimer//try2-opt2 -150.8374 -154.5472 -3.7098 1.2527 1.2279 -0.0248 1.0248 1.0248 0.0000 -74.8428 -74.8428 0.0000 0.0000 0.0000 0.0000 T0332 dimer//try3-opt2 -151.3033 -153.1138 -1.8105 1.2416 1.2266 -0.0150 1.0283 1.0283 0.0000 -74.2138 -74.2138 0.0000 0.0000 0.0000 0.0000 T0332 dimer//try3-opt2.unpack.gromacs0 -150.0969 -151.9966 -1.8997 1.2405 1.2286 -0.0119 1.0281 1.0281 0.0000 -74.0566 -74.0566 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try1-opt2 -176.2231 -175.3434 0.8797 1.0911 1.1173 0.0262 0.8226 0.8226 0.0000 -70.8333 -70.8333 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try1-opt2.gromacs0 -173.9190 -175.0880 -1.1690 1.0904 1.1050 0.0146 0.8210 0.8210 0.0000 -71.4286 -71.4286 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try10-opt2 -99.1282 -103.3487 -4.2205 1.3737 1.3737 0.0000 0.9145 0.9145 0.0000 -64.2857 -64.2857 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try10-opt2.gromacs0 -100.0639 -103.8366 -3.7727 1.3724 1.3780 0.0056 0.9157 0.9157 0.0000 -64.8810 -64.8810 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try11-opt2 -130.0728 -130.6284 -0.5556 1.2527 1.3165 0.0638 0.9023 0.9023 0.0000 -70.2381 -70.2381 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try11-opt2.gromacs0 -129.5421 -132.6869 -3.1448 1.2504 1.3196 0.0692 0.8999 0.8999 0.0000 -70.2381 -70.2381 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try12-opt2 -182.9018 -179.1697 3.7321 1.0256 1.0356 0.0100 0.6754 0.6754 0.0000 -73.2143 -73.2143 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try12-opt2.gromacs0 -181.9805 -181.4677 0.5128 1.0242 1.0192 -0.0050 0.6757 0.6757 0.0000 -74.4048 -74.4048 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try13-opt2 -167.5963 -169.9926 -2.3963 1.0703 1.0802 0.0099 0.8615 0.8615 0.0000 -75.0000 -75.0000 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try13-opt2.gromacs0 -161.8228 -169.1686 -7.3458 1.0691 1.1043 0.0352 0.8608 0.8608 0.0000 -75.0000 -75.0000 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try14-opt2 -76.5111 -79.8041 -3.2930 1.6920 1.6617 -0.0303 1.5369 1.5369 0.0000 -61.9048 -61.9048 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try14-opt2.gromacs0 -89.5958 -93.6944 -4.0986 1.6911 1.6657 -0.0254 1.5378 1.5378 0.0000 -63.0952 -63.0952 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try16-opt2 -136.5370 -140.5048 -3.9678 1.1543 1.1651 0.0108 0.9420 0.9420 0.0000 -69.0476 -69.0476 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try16-opt2.gromacs0 -139.2934 -142.3852 -3.0918 1.1542 1.1574 0.0032 0.9420 0.9420 0.0000 -69.0476 -69.0476 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try17-opt2 -131.3795 -127.5641 3.8154 1.1718 1.1909 0.0191 0.8116 0.8116 0.0000 -72.6190 -72.6190 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try17-opt2.gromacs0 -151.5898 -153.1100 -1.5202 1.1707 1.1594 -0.0113 0.8137 0.8137 0.0000 -72.0238 -72.0238 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try18-opt2 -171.5947 -173.9344 -2.3397 1.0802 1.1046 0.0244 0.5641 0.5641 0.0000 -76.1905 -76.1905 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try18-opt2.gromacs0 -175.1320 -172.6956 2.4364 1.0812 1.1041 0.0229 0.5686 0.5686 0.0000 -76.1905 -76.1905 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try19-opt2 -173.1911 -169.2827 3.9084 1.1016 1.1298 0.0282 0.7756 0.7756 0.0000 -72.0238 -72.0238 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try19-opt2.gromacs0 -173.9146 -166.2335 7.6811 1.1018 1.1493 0.0475 0.7760 0.7760 0.0000 -71.4286 -71.4286 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try2-opt2 -167.5871 -168.9296 -1.3425 1.1055 1.1311 0.0256 0.8477 0.8477 0.0000 -70.2381 -70.2381 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try2-opt2.gromacs0 -166.0943 -167.7011 -1.6068 1.1038 1.1355 0.0317 0.8453 0.8453 0.0000 -69.6429 -69.6429 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try20-opt2 -173.7615 -174.4787 -0.7172 1.1197 1.1433 0.0236 0.7707 0.7707 0.0000 -72.0238 -72.0238 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try20-opt2.gromacs0 -171.8256 -171.0135 0.8121 1.1188 1.1288 0.0100 0.7711 0.7711 0.0000 -71.4286 -71.4286 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try21-opt2 -172.3932 -172.2370 0.1562 1.1236 1.1532 0.0296 0.7706 0.7706 0.0000 -72.0238 -72.0238 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try21-opt2.gromacs0 -168.1824 -166.6057 1.5767 1.1245 1.1499 0.0254 0.7720 0.7720 0.0000 -70.8333 -70.8333 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try22-opt2 -170.5314 -172.6511 -2.1197 1.1244 1.1484 0.0240 0.7712 0.7712 0.0000 -71.4286 -71.4286 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try22-opt2.gromacs0 -166.4300 -166.7302 -0.3002 1.1248 1.1344 0.0096 0.7729 0.7729 0.0000 -70.8333 -70.8333 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try23-opt2 -170.1171 -167.4334 2.6837 1.1412 1.1260 -0.0152 0.7553 0.7553 0.0000 -71.4286 -71.4286 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try23-opt2.gromacs0 -166.7244 -167.6976 -0.9732 1.1422 1.1080 -0.0342 0.7554 0.7554 0.0000 -71.4286 -71.4286 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try24-opt2 -63.2568 -81.1481 -17.8913 1.4658 1.4406 -0.0252 1.1614 1.1614 0.0000 -65.4762 -65.4762 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try24-opt2.gromacs0 -61.4577 -74.7829 -13.3252 1.4643 1.4473 -0.0170 1.1626 1.1626 0.0000 -64.8810 -64.8810 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try25-opt2 -94.3339 -94.9743 -0.6404 1.3776 1.3684 -0.0092 0.9202 0.9202 0.0000 -64.2857 -64.2857 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try25-opt2.gromacs0 -89.6575 -90.3157 -0.6582 1.3761 1.3964 0.0203 0.9205 0.9205 0.0000 -64.2857 -64.2857 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try26-opt2 -28.8430 -21.8514 6.9916 1.7955 1.7855 -0.0100 1.5062 1.5062 0.0000 -54.7619 -54.7619 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try26-opt2.gromacs0 -32.0404 -30.1108 1.9296 1.7941 1.7862 -0.0079 1.5051 1.5051 0.0000 -54.7619 -54.7619 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try27-opt2 -96.4352 -98.1657 -1.7305 1.3765 1.3652 -0.0113 0.9176 0.9176 0.0000 -64.2857 -64.2857 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try27-opt2.gromacs0 -101.1478 -107.1770 -6.0292 1.3752 1.3899 0.0147 0.9172 0.9172 0.0000 -65.4762 -65.4762 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try28-opt2 -162.7671 -167.2900 -4.5229 1.0842 1.0926 0.0084 0.6349 0.6349 0.0000 -76.1905 -76.1905 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try28-opt2.gromacs0 -165.6403 -166.9425 -1.3022 1.0851 1.0535 -0.0316 0.6435 0.6435 0.0000 -75.5952 -75.5952 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try29-opt2 -89.0792 -91.8677 -2.7885 1.3753 1.3820 0.0067 1.0491 1.0491 0.0000 -70.8333 -70.8333 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try29-opt2.gromacs0 -88.7942 -92.1582 -3.3640 1.3748 1.3678 -0.0070 1.0463 1.0463 0.0000 -70.2381 -70.2381 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try3-opt2 -164.5346 -164.8509 -0.3163 1.0541 1.0914 0.0373 0.6347 0.6347 0.0000 -76.1905 -76.1905 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try3-opt2.gromacs0 -164.0093 -161.9113 2.0980 1.0537 1.1092 0.0555 0.6416 0.6416 0.0000 -75.5952 -75.5952 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try30-opt2 -43.3307 -53.9383 -10.6076 1.6805 1.7071 0.0266 1.2937 1.2937 0.0000 -63.0952 -63.0952 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try30-opt2.gromacs0 -41.8650 -54.7628 -12.8978 1.6793 1.7018 0.0225 1.2904 1.2904 0.0000 -62.5000 -62.5000 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try31-opt2 -167.3604 -170.7068 -3.3464 1.0942 1.0995 0.0053 0.8409 0.8409 0.0000 -70.2381 -70.2381 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try31-opt2.gromacs0 -165.4836 -169.7866 -4.3030 1.0941 1.1044 0.0103 0.8409 0.8409 0.0000 -69.6429 -69.6429 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try32-opt2 -88.4028 -94.0157 -5.6129 1.3512 1.3734 0.0222 1.0493 1.0493 0.0000 -70.2381 -70.2381 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try32-opt2.gromacs0 -88.3030 -93.6728 -5.3698 1.3511 1.3970 0.0459 1.0504 1.0504 0.0000 -70.2381 -70.2381 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try33-opt2 -42.8854 -49.9786 -7.0932 1.6525 1.7096 0.0571 1.2940 1.2940 0.0000 -63.0952 -63.0952 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try33-opt2.gromacs0 -47.7710 -58.6420 -10.8710 1.6521 1.7092 0.0571 1.2902 1.2902 0.0000 -63.0952 -63.0952 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try4-opt2 -159.3229 -155.3671 3.9558 1.0891 1.0858 -0.0033 0.7691 0.7691 0.0000 -72.6190 -72.6190 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try4-opt2.gromacs0 -157.8424 -156.7698 1.0726 1.0906 1.0726 -0.0180 0.7718 0.7718 0.0000 -73.2143 -73.2143 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try5-opt2 -169.5847 -153.0346 16.5501 1.1092 1.0763 -0.0329 0.8437 0.7656 -0.0781 -69.6429 -72.6190 -2.9761 0.0000 0.0000 0.0000 T0335 T0335.try5-opt2.gromacs0 -168.5439 -170.4302 -1.8863 1.1082 1.1324 0.0242 0.8436 0.8436 0.0000 -69.6429 -69.6429 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try6-opt2.gromacs0 -164.1870 -168.0048 -3.8178 1.0671 1.0458 -0.0213 0.6413 0.6413 0.0000 -75.5952 -75.5952 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try8-opt2 -84.6733 -87.2823 -2.6090 1.3899 1.3926 0.0027 1.0480 1.0480 0.0000 -70.2381 -70.2381 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try8-opt2.gromacs0 -89.0481 -94.8015 -5.7534 1.3900 1.3745 -0.0155 1.0498 1.0498 0.0000 -70.2381 -70.2381 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try9-opt2 -94.7729 -97.1960 -2.4231 1.3824 1.3632 -0.0192 0.9203 0.9203 0.0000 -63.6905 -63.6905 0.0000 0.0000 0.0000 0.0000 T0335 T0335.try9-opt2.gromacs0 -95.5146 -101.0770 -5.5624 1.3816 1.3872 0.0056 0.9208 0.9208 0.0000 -64.2857 -64.2857 0.0000 0.0000 0.0000 0.0000 T0338 T0338.try1-opt2 20.5898 15.8589 -4.7309 2.0223 2.0180 -0.0043 1.9256 1.9256 0.0000 -47.5586 -47.5586 0.0000 0.0000 0.0000 0.0000 T0338 T0338.try2-opt2 47.6850 50.3536 2.6686 2.6014 2.5968 -0.0046 2.5677 2.5677 0.0000 -44.8242 -44.8242 0.0000 0.0000 0.0000 0.0000 T0338 T0338.try2-opt2.gromacs0 44.9856 45.7389 0.7533 2.6016 2.5959 -0.0057 2.5676 2.5676 0.0000 -45.4102 -45.4102 0.0000 0.0000 0.0000 0.0000 T0338 T0338.try3-opt2 56.3693 51.9767 -4.3926 2.1708 2.1696 -0.0012 2.0904 2.0904 0.0000 -43.6523 -43.6523 0.0000 0.0000 0.0000 0.0000 T0338 T0338.try3-opt2.gromacs0 58.6802 55.5233 -3.1569 2.1705 2.1687 -0.0018 2.0903 2.0903 0.0000 -44.0430 -44.0430 0.0000 0.0000 0.0000 0.0000 T0338 T0338.try4-opt2 -12.9889 -13.9299 -0.9410 2.0671 2.0629 -0.0042 1.9938 1.9938 0.0000 -52.0508 -52.0508 0.0000 0.0000 0.0000 0.0000 T0338 T0338.try4-opt2.gromacs0 -17.0652 -16.9115 0.1537 2.0670 2.0614 -0.0056 1.9938 1.9938 0.0000 -52.7344 -52.7344 0.0000 0.0000 0.0000 0.0000 T0338 T0338.try5-opt2 60.2554 58.5340 -1.7214 2.6651 2.6662 0.0011 2.6361 2.6361 0.0000 -44.5312 -44.5312 0.0000 0.0000 0.0000 0.0000 T0338 T0338.try5-opt2.gromacs0 63.8753 59.1875 -4.6878 2.6650 2.6660 0.0010 2.6362 2.6362 0.0000 -44.6289 -44.6289 0.0000 0.0000 0.0000 0.0000 T0338 T0338.try6-opt2 12.2590 10.3267 -1.9323 1.9797 1.9835 0.0038 1.8722 1.8722 0.0000 -47.3633 -47.3633 0.0000 0.0000 0.0000 0.0000 T0338 T0338.try6-opt2.gromacs0 12.1330 10.8993 -1.2337 1.9795 1.9801 0.0006 1.8725 1.8725 0.0000 -47.7539 -47.7539 0.0000 0.0000 0.0000 0.0000 T0338 dimer//try1-opt2 55.6770 53.0017 -2.6753 2.1724 2.1685 -0.0039 2.0934 2.0934 0.0000 -43.5547 -43.5547 0.0000 0.0000 0.0000 0.0000 T0338 dimer//try1-opt2.unpack.gromacs0 56.6456 54.5914 -2.0542 2.1723 2.1695 -0.0028 2.0933 2.0933 0.0000 -43.5547 -43.5547 0.0000 0.0000 0.0000 0.0000 T0338 dimer//try10-opt2 54.1677 54.6567 0.4890 2.1698 2.1674 -0.0024 2.0908 2.0908 0.0000 -43.4570 -43.4570 0.0000 0.0000 0.0000 0.0000 T0338 dimer//try10-opt2.unpack.gromacs0 56.9966 55.7460 -1.2506 2.1694 2.1690 -0.0004 2.0904 2.0904 0.0000 -44.2383 -44.2383 0.0000 0.0000 0.0000 0.0000 T0338 dimer//try11-opt2 60.5130 59.6978 -0.8152 2.1782 2.1750 -0.0032 2.1087 2.1087 0.0000 -43.3594 -43.3594 0.0000 0.0000 0.0000 0.0000 T0338 dimer//try11-opt2.unpack.gromacs0 63.1691 61.4979 -1.6712 2.1778 2.1710 -0.0068 2.1095 2.1095 0.0000 -43.1641 -43.1641 0.0000 0.0000 0.0000 0.0000 T0338 dimer//try12-opt2 61.5571 63.8571 2.3000 2.1726 2.1674 -0.0052 2.0995 2.0995 0.0000 -42.4805 -42.4805 0.0000 0.0000 0.0000 0.0000 T0338 dimer//try12-opt2.unpack.gromacs0 64.4642 60.8503 -3.6139 2.1701 2.1630 -0.0071 2.0956 2.0956 0.0000 -43.1641 -43.1641 0.0000 0.0000 0.0000 0.0000 T0338 dimer//try14-opt2 55.7382 52.3505 -3.3877 2.1698 2.1658 -0.0040 2.0908 2.0878 -0.0030 -43.5547 -43.4570 0.0977 0.0000 0.0000 0.0000 T0338 dimer//try15-opt2 63.0342 60.1745 -2.8597 2.1825 2.1814 -0.0011 2.1053 2.1053 0.0000 -40.7227 -40.7227 0.0000 0.0000 0.0000 0.0000 T0338 dimer//try15-opt2.unpack.gromacs0 64.3753 59.0599 -5.3154 2.1822 2.1783 -0.0039 2.1051 2.1051 0.0000 -41.3086 -41.3086 0.0000 0.0000 0.0000 0.0000 T0338 dimer//try16-opt2 55.2462 52.6512 -2.5950 2.1735 2.1723 -0.0012 2.0927 2.0927 0.0000 -44.1406 -44.1406 0.0000 0.0000 0.0000 0.0000 T0338 dimer//try16-opt2.unpack.gromacs0 58.4500 54.3527 -4.0973 2.1731 2.1706 -0.0025 2.0924 2.0924 0.0000 -43.6523 -43.6523 0.0000 0.0000 0.0000 0.0000 T0338 dimer//try17-opt2 53.8759 50.7594 -3.1165 2.1625 2.1653 0.0028 2.0838 2.0838 0.0000 -43.8477 -43.8477 0.0000 0.0000 0.0000 0.0000 T0338 dimer//try17-opt2.unpack.gromacs0 55.0107 52.5912 -2.4195 2.1621 2.1637 0.0016 2.0837 2.0837 0.0000 -44.1406 -44.1406 0.0000 0.0000 0.0000 0.0000 T0338 dimer//try3-opt2 -11.6325 -11.8684 -0.2359 2.0692 2.0586 -0.0106 1.9953 1.9953 0.0000 -52.0508 -52.0508 0.0000 0.0000 0.0000 0.0000 T0338 dimer//try4-opt2 -14.2197 -13.3509 0.8688 2.0639 2.0587 -0.0052 1.9917 1.9917 0.0000 -52.5391 -52.5391 0.0000 0.0000 0.0000 0.0000 T0338 dimer//try4-opt2.unpack.gromacs0 -16.2691 -14.8772 1.3919 2.0639 2.0556 -0.0083 1.9915 1.9915 0.0000 -53.3203 -53.3203 0.0000 0.0000 0.0000 0.0000 T0338 dimer//try5-opt2 54.5313 52.3648 -2.1665 2.1695 2.1680 -0.0015 2.0905 2.0905 0.0000 -43.6523 -43.6523 0.0000 0.0000 0.0000 0.0000 T0338 dimer//try5-opt2.unpack.gromacs0 58.9769 55.2251 -3.7518 2.1692 2.1695 0.0003 2.0904 2.0904 0.0000 -43.7500 -43.7500 0.0000 0.0000 0.0000 0.0000 T0338 dimer//try6-opt2 -14.1522 -13.5631 0.5891 2.0716 2.0629 -0.0087 1.9982 1.9982 0.0000 -52.5391 -52.5391 0.0000 0.0000 0.0000 0.0000 T0338 dimer//try6-opt2.unpack.gromacs0 -14.5752 -11.7703 2.8049 2.0715 2.0653 -0.0062 1.9983 1.9983 0.0000 -52.4414 -52.4414 0.0000 0.0000 0.0000 0.0000 T0338 dimer//try7-opt2 54.6925 53.0521 -1.6404 2.1687 2.1684 -0.0003 2.0899 2.0899 0.0000 -43.7500 -43.7500 0.0000 0.0000 0.0000 0.0000 T0338 dimer//try7-opt2.unpack.gromacs0 57.9227 54.5444 -3.3783 2.1683 2.1683 0.0000 2.0896 2.0896 0.0000 -43.7500 -43.7500 0.0000 0.0000 0.0000 0.0000 T0338 dimer//try8-opt2 55.3520 52.7977 -2.5543 2.1676 2.1628 -0.0048 2.0864 2.0864 0.0000 -43.7500 -43.7500 0.0000 0.0000 0.0000 0.0000 T0338 dimer//try8-opt2.unpack.gromacs0 57.1926 52.8494 -4.3432 2.1676 2.1646 -0.0030 2.0861 2.0861 0.0000 -43.5547 -43.5547 0.0000 0.0000 0.0000 0.0000 T0338 dimer//try9-opt2 55.9604 52.8760 -3.0844 2.1663 2.1623 -0.0040 2.0864 2.0864 0.0000 -43.7500 -43.7500 0.0000 0.0000 0.0000 0.0000 T0338 dimer//try9-opt2.unpack.gromacs0 56.8489 54.5301 -2.3188 2.1661 2.1624 -0.0037 2.0863 2.0863 0.0000 -43.9453 -43.9453 0.0000 0.0000 0.0000 0.0000 T0339 T0339.try1-opt2 -98.9644 -96.9223 2.0421 1.4700 1.4739 0.0039 1.3272 1.3272 0.0000 -63.5856 -63.5856 0.0000 0.0000 0.0000 0.0000 T0339 T0339.try10-opt2 -170.7614 -173.9118 -3.1504 1.2468 1.2482 0.0014 1.0537 1.0537 0.0000 -73.8834 -73.8834 0.0000 0.0000 0.0000 0.0000 T0339 T0339.try10-opt2.gromacs0 -172.3916 -176.9455 -4.5539 1.2463 1.2490 0.0027 1.0526 1.0526 0.0000 -74.1935 -74.1935 0.0000 0.0000 0.0000 0.0000 T0339 T0339.try11-opt2 -181.4161 -183.3784 -1.9623 1.2096 1.2048 -0.0048 0.9735 0.9735 0.0000 -76.6749 -76.6749 0.0000 0.0000 0.0000 0.0000 T0339 T0339.try11-opt2.gromacs0 -184.1804 -185.5733 -1.3929 1.2081 1.2025 -0.0056 0.9703 0.9703 0.0000 -76.9231 -76.9231 0.0000 0.0000 0.0000 0.0000 T0339 T0339.try12-opt2 -94.5566 -99.8034 -5.2468 1.6705 1.6673 -0.0032 1.5618 1.5618 0.0000 -66.8114 -66.8114 0.0000 0.0000 0.0000 0.0000 T0339 T0339.try12-opt2.gromacs0 -93.7542 -99.8885 -6.1343 1.6704 1.6707 0.0003 1.5614 1.5614 0.0000 -66.5012 -66.5012 0.0000 0.0000 0.0000 0.0000 T0339 T0339.try13-opt2 -169.9765 -173.4775 -3.5010 1.2485 1.2450 -0.0035 1.0525 1.0525 0.0000 -73.6973 -73.6973 0.0000 0.0000 0.0000 0.0000 T0339 T0339.try13-opt2.gromacs0 -169.9248 -171.9969 -2.0721 1.2485 1.2545 0.0060 1.0517 1.0517 0.0000 -73.9454 -73.9454 0.0000 0.0000 0.0000 0.0000 T0339 T0339.try14-opt2 -181.1375 -179.6525 1.4850 1.2099 1.2140 0.0041 0.9717 0.9717 0.0000 -76.4888 -76.4888 0.0000 0.0000 0.0000 0.0000 T0339 T0339.try14-opt2.gromacs0 -184.8990 -184.6465 0.2525 1.2088 1.2034 -0.0054 0.9691 0.9691 0.0000 -76.7370 -76.7370 0.0000 0.0000 0.0000 0.0000 T0339 T0339.try15-opt2 -45.1006 -44.3300 0.7706 1.7784 1.7879 0.0095 1.6777 1.6777 0.0000 -55.0868 -55.0868 0.0000 0.0000 0.0000 0.0000 T0339 T0339.try15-opt2.gromacs0 -46.2352 -48.4920 -2.2568 1.7769 1.7835 0.0066 1.6752 1.6752 0.0000 -55.5211 -55.5211 0.0000 0.0000 0.0000 0.0000 T0339 T0339.try16-opt2 -46.5279 -46.6144 -0.0865 1.7712 1.7801 0.0089 1.6676 1.6676 0.0000 -55.9553 -55.9553 0.0000 0.0000 0.0000 0.0000 T0339 T0339.try16-opt2.gromacs0 -46.0371 -47.4874 -1.4503 1.7707 1.7838 0.0131 1.6672 1.6672 0.0000 -55.7692 -55.7692 0.0000 0.0000 0.0000 0.0000 T0339 T0339.try17-opt2 -171.9249 -174.5654 -2.6405 1.2568 1.2545 -0.0023 1.0538 1.0538 0.0000 -74.1935 -74.1935 0.0000 0.0000 0.0000 0.0000 T0339 T0339.try17-opt2.gromacs0 -171.4734 -173.8773 -2.4039 1.2561 1.2520 -0.0041 1.0536 1.0536 0.0000 -74.4417 -74.4417 0.0000 0.0000 0.0000 0.0000 T0339 T0339.try2-opt2 -94.3516 -97.0590 -2.7074 1.4795 1.4832 0.0037 1.3388 1.3388 0.0000 -62.6551 -62.6551 0.0000 0.0000 0.0000 0.0000 T0339 T0339.try3-opt2 -99.3563 -101.2472 -1.8909 1.4693 1.4717 0.0024 1.3266 1.3266 0.0000 -64.3921 -64.3921 0.0000 0.0000 0.0000 0.0000 T0339 T0339.try3-opt2.gromacs0 -101.8368 -99.4736 2.3632 1.4688 1.4741 0.0053 1.3257 1.3257 0.0000 -64.4541 -64.4541 0.0000 0.0000 0.0000 0.0000 T0339 T0339.try4-opt2.gromacs0 -95.6750 -99.8339 -4.1589 1.4742 1.4817 0.0075 1.3349 1.3349 0.0000 -63.3375 -63.3375 0.0000 0.0000 0.0000 0.0000 T0339 T0339.try5-opt2 -95.6265 -97.1192 -1.4927 1.6762 1.6777 0.0015 1.5647 1.5647 0.0000 -66.8114 -66.8114 0.0000 0.0000 0.0000 0.0000 T0339 T0339.try5-opt2.gromacs0 -94.4667 -95.5156 -1.0489 1.6753 1.6718 -0.0035 1.5628 1.5628 0.0000 -65.4467 -65.4467 0.0000 0.0000 0.0000 0.0000 T0339 T0339.try6-opt2 -171.8118 -172.6006 -0.7888 1.2737 1.2747 0.0010 1.0734 1.0734 0.0000 -75.1861 -75.1861 0.0000 0.0000 0.0000 0.0000 T0339 T0339.try6-opt2.gromacs0 -171.3726 -171.3839 -0.0113 1.2715 1.2753 0.0038 1.0671 1.0671 0.0000 -75.5583 -75.5583 0.0000 0.0000 0.0000 0.0000 T0339 T0339.try7-opt2 -94.5698 -95.1632 -0.5934 1.6748 1.6729 -0.0019 1.5624 1.5624 0.0000 -66.9975 -66.9975 0.0000 0.0000 0.0000 0.0000 T0339 T0339.try7-opt2.gromacs0 -92.5816 -95.9891 -3.4075 1.6736 1.6674 -0.0062 1.5609 1.5609 0.0000 -66.0050 -66.0050 0.0000 0.0000 0.0000 0.0000 T0339 T0339.try8-opt2 -183.8668 -182.2160 1.6508 1.2059 1.1987 -0.0072 0.9669 0.9669 0.0000 -76.7370 -76.7370 0.0000 0.0000 0.0000 0.0000 T0339 T0339.try8-opt2.gromacs0 -185.2262 -184.6121 0.6141 1.2043 1.2068 0.0025 0.9641 0.9641 0.0000 -76.8610 -76.8610 0.0000 0.0000 0.0000 0.0000 T0339 T0339.try9-opt2.gromacs0 -94.6405 -99.2302 -4.5897 1.6720 1.6714 -0.0006 1.5618 1.5618 0.0000 -67.1836 -67.1836 0.0000 0.0000 0.0000 0.0000 T0339 dimer//try1-opt2 -94.7251 -95.0095 -0.2844 1.4754 1.4825 0.0071 1.3368 1.3368 0.0000 -62.6551 -62.6551 0.0000 0.0000 0.0000 0.0000 T0339 dimer//try1-opt2.unpack.gromacs0 -96.7144 -97.6407 -0.9263 1.4749 1.4855 0.0106 1.3357 1.3357 0.0000 -63.2754 -63.2754 0.0000 0.0000 0.0000 0.0000 T0339 dimer//try10-opt2 -170.8274 -173.7063 -2.8789 1.2599 1.2512 -0.0087 1.0605 1.0605 0.0000 -74.1315 -74.1315 0.0000 0.0000 0.0000 0.0000 T0339 dimer//try10-opt2.unpack.gromacs0 -172.4065 -172.8858 -0.4793 1.2594 1.2548 -0.0046 1.0604 1.0604 0.0000 -74.3176 -74.3176 0.0000 0.0000 0.0000 0.0000 T0339 dimer//try2-opt2 -58.6340 -56.0316 2.6024 2.1882 2.1887 0.0005 2.1074 2.1074 0.0000 -65.6328 -65.6328 0.0000 0.0000 0.0000 0.0000 T0339 dimer//try2-opt2.unpack.gromacs0 -56.9057 -55.6188 1.2869 2.1882 2.1855 -0.0027 2.1075 2.1075 0.0000 -65.3226 -65.3226 0.0000 0.0000 0.0000 0.0000 T0339 dimer//try3-opt2 -181.6317 -185.9713 -4.3396 1.2101 1.2032 -0.0069 0.9714 0.9714 0.0000 -76.3648 -76.3648 0.0000 0.0000 0.0000 0.0000 T0339 dimer//try3-opt2.unpack.gromacs0 -184.2200 -182.9038 1.3162 1.2091 1.2045 -0.0046 0.9686 0.9686 0.0000 -76.5509 -76.5509 0.0000 0.0000 0.0000 0.0000 T0339 dimer//try4-opt2 -169.7290 -172.2017 -2.4727 1.2467 1.2493 0.0026 1.0521 1.0521 0.0000 -73.8213 -73.8213 0.0000 0.0000 0.0000 0.0000 T0339 dimer//try4-opt2.unpack.gromacs0 -172.3345 -177.0643 -4.7298 1.2463 1.2324 -0.0139 1.0514 1.0514 0.0000 -74.0074 -74.0074 0.0000 0.0000 0.0000 0.0000 T0339 dimer//try5-opt2 -93.0418 -94.7140 -1.6722 1.6774 1.6723 -0.0051 1.5615 1.5615 0.0000 -66.3151 -66.3151 0.0000 0.0000 0.0000 0.0000 T0339 dimer//try5-opt2.unpack.gromacs0 -96.0786 -100.3358 -4.2572 1.6767 1.6725 -0.0042 1.5605 1.5605 0.0000 -67.1216 -67.1216 0.0000 0.0000 0.0000 0.0000 T0339 dimer//try6-opt2 -96.3226 -95.3661 0.9565 1.4736 1.4866 0.0130 1.3366 1.3366 0.0000 -62.6551 -62.6551 0.0000 0.0000 0.0000 0.0000 T0339 dimer//try6-opt2.unpack.gromacs0 -97.3225 -95.9751 1.3474 1.4734 1.4868 0.0134 1.3361 1.3361 0.0000 -62.7171 -62.7171 0.0000 0.0000 0.0000 0.0000 T0339 dimer//try7-opt2 -63.0703 -60.0776 2.9927 2.1684 2.1660 -0.0024 2.0861 2.0861 0.0000 -66.2531 -66.2531 0.0000 0.0000 0.0000 0.0000 T0339 dimer//try7-opt2.unpack.gromacs0 -61.3493 -61.4393 -0.0900 2.1684 2.1656 -0.0028 2.0860 2.0860 0.0000 -66.4392 -66.4392 0.0000 0.0000 0.0000 0.0000 T0339 dimer//try8-opt2 -181.0193 -185.9663 -4.9470 1.2107 1.1998 -0.0109 0.9718 0.9718 0.0000 -76.3648 -76.3648 0.0000 0.0000 0.0000 0.0000 T0339 dimer//try8-opt2.unpack.gromacs0 -185.1505 -184.8049 0.3456 1.2097 1.2024 -0.0073 0.9691 0.9691 0.0000 -76.6129 -76.6129 0.0000 0.0000 0.0000 0.0000 T0339 dimer//try9-opt2 -171.0630 -175.1107 -4.0477 1.2462 1.2438 -0.0024 1.0494 1.0494 0.0000 -73.8213 -73.8213 0.0000 0.0000 0.0000 0.0000 T0339 dimer//try9-opt2.unpack.gromacs0 -171.2891 -173.2842 -1.9951 1.2454 1.2499 0.0045 1.0483 1.0483 0.0000 -73.9454 -73.9454 0.0000 0.0000 0.0000 0.0000 T0340 T0340.try1-opt2 -241.3173 -241.0683 0.2490 1.1553 1.0845 -0.0708 0.9693 0.9693 0.0000 -87.7778 -87.7778 0.0000 0.0000 0.0000 0.0000 T0340 T0340.try1-opt2.gromacs0 -237.6160 -244.8544 -7.2384 1.1524 1.1136 -0.0388 0.9684 0.9684 0.0000 -87.5000 -87.5000 0.0000 0.0000 0.0000 0.0000 T0340 T0340.try11-opt2 -235.7303 -244.8687 -9.1384 1.1401 1.0861 -0.0540 0.9705 0.9705 0.0000 -87.7778 -87.7778 0.0000 0.0000 0.0000 0.0000 T0340 T0340.try11-opt2.gromacs0 -231.3830 -244.4231 -13.0401 1.1369 1.0893 -0.0476 0.9683 0.9683 0.0000 -87.5000 -87.5000 0.0000 0.0000 0.0000 0.0000 T0340 T0340.try12-opt2 -174.3520 -181.7009 -7.3489 1.2303 1.2179 -0.0124 1.0568 1.0568 0.0000 -77.5000 -77.5000 0.0000 0.0000 0.0000 0.0000 T0340 T0340.try12-opt2.gromacs0 -177.9159 -185.5197 -7.6038 1.2276 1.2196 -0.0080 1.0580 1.0580 0.0000 -77.5000 -77.5000 0.0000 0.0000 0.0000 0.0000 T0340 T0340.try2-opt2 -235.8120 -244.4870 -8.6750 1.1246 1.0823 -0.0423 0.9704 0.9704 0.0000 -87.7778 -87.7778 0.0000 0.0000 0.0000 0.0000 T0340 T0340.try3-opt2 -234.5121 -236.2061 -1.6940 1.1476 1.0830 -0.0646 0.9615 0.9615 0.0000 -87.7778 -87.7778 0.0000 0.0000 0.0000 0.0000 T0340 T0340.try4-opt2 -239.1975 -246.5174 -7.3199 1.1464 1.0807 -0.0657 0.9649 0.9649 0.0000 -87.7778 -87.7778 0.0000 0.0000 0.0000 0.0000 T0340 T0340.try6-opt2 -235.9005 -244.7234 -8.8229 1.1509 1.0864 -0.0645 0.9689 0.9689 0.0000 -87.5000 -87.5000 0.0000 0.0000 0.0000 0.0000 T0340 T0340.try6-opt2.gromacs0 -231.7113 -236.5619 -4.8506 1.1491 1.1084 -0.0407 0.9714 0.9714 0.0000 -87.5000 -87.5000 0.0000 0.0000 0.0000 0.0000 T0340 T0340.try7-opt2 -234.2112 -240.3500 -6.1388 1.1428 1.0753 -0.0675 0.9707 0.9707 0.0000 -87.7778 -87.7778 0.0000 0.0000 0.0000 0.0000 T0340 T0340.try7-opt2.gromacs0 -230.6252 -240.1617 -9.5365 1.1414 1.1161 -0.0253 0.9707 0.9707 0.0000 -87.5000 -87.5000 0.0000 0.0000 0.0000 0.0000 T0340 T0340.try8-opt2 -233.6135 -237.8531 -4.2396 1.1298 1.1016 -0.0282 0.9815 0.9834 0.0019 -87.5000 -87.5000 0.0000 0.0000 0.0000 0.0000 T0340 T0340.try8-opt2.gromacs0 -235.8672 -239.2027 -3.3355 1.1310 1.1146 -0.0164 0.9809 0.9809 0.0000 -87.5000 -87.5000 0.0000 0.0000 0.0000 0.0000 T0340 T0340.try9-opt2 -235.3255 -244.3251 -8.9996 1.1372 1.0757 -0.0615 0.9709 0.9709 0.0000 -87.7778 -87.7778 0.0000 0.0000 0.0000 0.0000 T0340 T0340.try9-opt2.gromacs0 -230.2330 -237.8090 -7.5760 1.1362 1.0930 -0.0432 0.9707 0.9707 0.0000 -87.2222 -87.2222 0.0000 0.0000 0.0000 0.0000 T0341 T0341.try1-opt2 -110.1911 -110.2998 -0.1087 1.3258 1.3404 0.0146 1.1253 1.1253 0.0000 -63.9442 -63.9442 0.0000 0.0000 0.0000 0.0000 T0341 T0341.try10-opt2 -109.5468 -110.3822 -0.8354 1.3172 1.3216 0.0044 1.1135 1.1135 0.0000 -64.4422 -64.4422 0.0000 0.0000 0.0000 0.0000 T0341 T0341.try10-opt2.gromacs0 -109.8150 -112.1722 -2.3572 1.3166 1.3168 0.0002 1.1132 1.1132 0.0000 -65.0398 -65.0398 0.0000 0.0000 0.0000 0.0000 T0341 T0341.try11-opt2 -87.8372 -88.9780 -1.1408 1.3918 1.3960 0.0042 1.1822 1.1822 0.0000 -64.2430 -64.2430 0.0000 0.0000 0.0000 0.0000 T0341 T0341.try11-opt2.gromacs0 -88.0863 -88.4983 -0.4120 1.3910 1.3859 -0.0051 1.1808 1.1808 0.0000 -64.5418 -64.5418 0.0000 0.0000 0.0000 0.0000 T0341 T0341.try12-opt2 -95.0530 -96.9466 -1.8936 1.4044 1.4172 0.0128 1.2002 1.2002 0.0000 -63.9442 -63.9442 0.0000 0.0000 0.0000 0.0000 T0341 T0341.try12-opt2.gromacs0 -92.8555 -94.5906 -1.7351 1.4039 1.4108 0.0069 1.1995 1.1995 0.0000 -64.2430 -64.2430 0.0000 0.0000 0.0000 0.0000 T0341 T0341.try2-opt2 -108.6877 -112.0484 -3.3607 1.3199 1.3204 0.0005 1.1160 1.1160 0.0000 -64.7410 -64.7410 0.0000 0.0000 0.0000 0.0000 T0341 T0341.try2-opt2.gromacs0 -105.4062 -107.8492 -2.4430 1.3190 1.3345 0.0155 1.1151 1.1151 0.0000 -65.5378 -65.5378 0.0000 0.0000 0.0000 0.0000 T0341 T0341.try3-opt2 -108.9024 -112.1047 -3.2023 1.3229 1.3233 0.0004 1.1173 1.1173 0.0000 -64.6414 -64.6414 0.0000 0.0000 0.0000 0.0000 T0341 T0341.try3-opt2.gromacs0 -107.4573 -110.1385 -2.6812 1.3220 1.3357 0.0137 1.1167 1.1167 0.0000 -65.3386 -65.3386 0.0000 0.0000 0.0000 0.0000 T0341 T0341.try4-opt2 -108.5564 -109.5757 -1.0193 1.3267 1.3311 0.0044 1.1199 1.1199 0.0000 -65.0398 -65.0398 0.0000 0.0000 0.0000 0.0000 T0341 T0341.try4-opt2.gromacs0 -106.4745 -108.1965 -1.7220 1.3264 1.3331 0.0067 1.1201 1.1201 0.0000 -65.3386 -65.3386 0.0000 0.0000 0.0000 0.0000 T0341 T0341.try5-opt2 -88.5771 -87.6820 0.8951 1.4924 1.5053 0.0129 1.3512 1.3512 0.0000 -62.2510 -62.2510 0.0000 0.0000 0.0000 0.0000 T0341 T0341.try5-opt2.gromacs0 -91.4913 -89.1825 2.3088 1.4929 1.5008 0.0079 1.3499 1.3499 0.0000 -62.9482 -62.9482 0.0000 0.0000 0.0000 0.0000 T0341 T0341.try6-opt2 -92.6239 -96.7930 -4.1691 1.4176 1.4193 0.0017 1.2062 1.2062 0.0000 -63.3466 -63.3466 0.0000 0.0000 0.0000 0.0000 T0341 T0341.try6-opt2.gromacs0 -96.4600 -94.3995 2.0605 1.4093 1.4100 0.0007 1.1927 1.1927 0.0000 -63.6454 -63.6454 0.0000 0.0000 0.0000 0.0000 T0341 T0341.try7-opt2 -84.1535 -86.6011 -2.4476 1.4095 1.4146 0.0051 1.1959 1.1959 0.0000 -63.7450 -63.7450 0.0000 0.0000 0.0000 0.0000 T0341 T0341.try7-opt2.gromacs0 -80.4647 -82.8256 -2.3609 1.4092 1.4177 0.0085 1.1948 1.1948 0.0000 -63.6454 -63.6454 0.0000 0.0000 0.0000 0.0000 T0341 T0341.try8-opt2 -90.9844 -89.2941 1.6903 1.4994 1.5055 0.0061 1.3543 1.3543 0.0000 -62.5498 -62.5498 0.0000 0.0000 0.0000 0.0000 T0341 T0341.try8-opt2.gromacs0 -88.6709 -89.5968 -0.9259 1.4990 1.4963 -0.0027 1.3538 1.3538 0.0000 -62.3506 -62.3506 0.0000 0.0000 0.0000 0.0000 T0341 T0341.try9-opt2 -97.0493 -98.0636 -1.0143 1.3795 1.3974 0.0179 1.1744 1.1744 0.0000 -64.2430 -64.2430 0.0000 0.0000 0.0000 0.0000 T0341 T0341.try9-opt2.gromacs0 -95.5705 -98.2832 -2.7127 1.3790 1.3943 0.0153 1.1742 1.1742 0.0000 -64.6414 -64.6414 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try1-opt2 72.7264 69.6871 -3.0393 2.2874 2.2856 -0.0018 2.2186 2.2186 0.0000 -47.1893 -47.1893 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try10-opt2 252.8764 250.8034 -2.0730 2.8768 2.8768 0.0000 2.8555 2.8555 0.0000 -16.5680 -16.5680 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try10-opt2.gromacs0 248.5299 247.1117 -1.4182 2.8768 2.8751 -0.0017 2.8555 2.8555 0.0000 -16.5680 -16.5680 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try11-opt2 57.9224 53.8672 -4.0552 2.3537 2.3556 0.0019 2.3188 2.3188 0.0000 -48.8166 -48.8166 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try11-opt2.gromacs0 57.3283 50.1323 -7.1960 2.3534 2.3560 0.0026 2.3179 2.3179 0.0000 -49.7041 -49.7041 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try12-opt2 90.8926 90.0725 -0.8201 2.6687 2.6680 -0.0007 2.6367 2.6367 0.0000 -50.1479 -50.1479 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try12-opt2.gromacs0 92.9440 92.7338 -0.2102 2.6691 2.6692 0.0001 2.6371 2.6371 0.0000 -49.4083 -49.4083 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try13-opt2 356.8358 356.8728 0.0370 2.9141 2.9153 0.0012 2.8854 2.8854 0.0000 -6.9527 -6.9527 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try13-opt2.gromacs0 356.6684 356.4878 -0.1806 2.9139 2.9156 0.0017 2.8846 2.8846 0.0000 -6.8047 -6.8047 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try14-opt2 361.9877 361.9099 -0.0778 2.9155 2.9128 -0.0027 2.8818 2.8818 0.0000 -7.2485 -7.2485 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try14-opt2.gromacs0 361.0329 360.8980 -0.1349 2.9155 2.9128 -0.0027 2.8810 2.8810 0.0000 -6.9527 -6.9527 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try15-opt2 58.3308 59.7677 1.4369 2.3154 2.3174 0.0020 2.2492 2.2492 0.0000 -46.8935 -46.8935 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try15-opt2.gromacs0 58.6378 59.3288 0.6910 2.3150 2.3186 0.0036 2.2485 2.2485 0.0000 -47.7811 -47.7811 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try16-opt2 86.2820 82.1966 -4.0854 2.5232 2.5177 -0.0055 2.4845 2.4845 0.0000 -46.0059 -46.0059 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try16-opt2.gromacs0 87.0741 80.7097 -6.3644 2.5232 2.5201 -0.0031 2.4843 2.4843 0.0000 -46.8935 -46.8935 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try17-opt2 85.1762 82.0905 -3.0857 2.6747 2.6709 -0.0038 2.6470 2.6470 0.0000 -46.5976 -46.5976 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try17-opt2.gromacs0 91.5377 90.8182 -0.7195 2.6747 2.6732 -0.0015 2.6470 2.6470 0.0000 -47.4852 -47.4852 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try18-opt2 90.6572 91.2652 0.6080 2.6552 2.6549 -0.0003 2.6291 2.6291 0.0000 -47.4852 -47.4852 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try18-opt2.gromacs0 91.1920 92.3222 1.1302 2.6551 2.6571 0.0020 2.6290 2.6290 0.0000 -47.4852 -47.4852 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try19-opt2 94.7811 92.5009 -2.2802 2.6657 2.6663 0.0006 2.6344 2.6344 0.0000 -48.0769 -48.0769 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try19-opt2.gromacs0 96.6708 95.4109 -1.2599 2.6656 2.6688 0.0032 2.6341 2.6341 0.0000 -48.3728 -48.3728 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try2-opt2 146.7868 143.6586 -3.1282 2.8729 2.8751 0.0022 2.8638 2.8638 0.0000 -43.1953 -43.1953 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try20-opt2 100.2212 100.9077 0.6865 2.6645 2.6638 -0.0007 2.6318 2.6318 0.0000 -46.0059 -46.0059 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try20-opt2.gromacs0 98.0205 98.7560 0.7355 2.6646 2.6657 0.0011 2.6320 2.6320 0.0000 -47.0414 -47.0414 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try21-opt2 52.2349 50.1152 -2.1197 2.2116 2.2109 -0.0007 2.1155 2.1155 0.0000 -48.5207 -48.5207 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try21-opt2.gromacs0 52.9817 46.9232 -6.0585 2.2116 2.2095 -0.0021 2.1151 2.1151 0.0000 -48.8166 -48.8166 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try22-opt2 53.2327 54.2160 0.9833 2.2058 2.2059 0.0001 2.1095 2.1095 0.0000 -48.3728 -48.3728 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try22-opt2.gromacs0 48.2297 42.9191 -5.3106 2.2058 2.2041 -0.0017 2.1094 2.1094 0.0000 -48.8166 -48.8166 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try23-opt2 55.0780 56.4582 1.3802 2.2732 2.2733 0.0001 2.1854 2.1854 0.0000 -50.8876 -50.8876 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try23-opt2.gromacs0 54.0150 60.5911 6.5761 2.2732 2.2749 0.0017 2.1858 2.1858 0.0000 -51.0355 -51.0355 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try24-opt2 55.3626 55.0525 -0.3101 2.2136 2.2171 0.0035 2.1121 2.1121 0.0000 -48.5207 -48.5207 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try24-opt2.gromacs0 56.0658 55.6177 -0.4481 2.2139 2.2147 0.0008 2.1125 2.1125 0.0000 -48.5207 -48.5207 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try25-opt2 70.9308 72.3774 1.4466 2.3346 2.3363 0.0017 2.2782 2.2782 0.0000 -45.5621 -45.5621 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try25-opt2.gromacs0 68.8097 69.1704 0.3607 2.3345 2.3311 -0.0034 2.2783 2.2783 0.0000 -46.3018 -46.3018 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try26-opt2 93.0705 90.8109 -2.2596 2.8149 2.8183 0.0034 2.7975 2.7975 0.0000 -47.1893 -47.1893 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try26-opt2.gromacs0 94.8089 93.7810 -1.0279 2.8150 2.8180 0.0030 2.7975 2.7975 0.0000 -46.4497 -46.4497 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try27-opt2 97.3656 94.2539 -3.1117 2.8638 2.8640 0.0002 2.8450 2.8450 0.0000 -45.5621 -45.5621 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try27-opt2.gromacs0 97.3008 97.3727 0.0719 2.8636 2.8640 0.0004 2.8447 2.8447 0.0000 -46.7456 -46.7456 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try28-opt2 91.3313 88.0471 -3.2842 2.7828 2.7842 0.0014 2.7567 2.7567 0.0000 -46.7456 -46.7456 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try28-opt2.gromacs0 89.9219 87.8804 -2.0415 2.7829 2.7828 -0.0001 2.7570 2.7570 0.0000 -47.0414 -47.0414 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try29-opt2 47.6540 48.5375 0.8835 2.1261 2.1190 -0.0071 2.0376 2.0376 0.0000 -48.3728 -48.3728 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try29-opt2.gromacs0 47.5287 45.6638 -1.8649 2.1260 2.1172 -0.0088 2.0368 2.0368 0.0000 -46.8935 -46.8935 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try3-opt2 78.4148 76.2960 -2.1188 2.4235 2.4244 0.0009 2.3831 2.3831 0.0000 -46.7456 -46.7456 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try30-opt2 48.8144 47.2583 -1.5561 2.1301 2.1257 -0.0044 2.0429 2.0429 0.0000 -48.3728 -48.3728 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try30-opt2.gromacs0 51.0059 50.0265 -0.9794 2.1301 2.1244 -0.0057 2.0421 2.0421 0.0000 -47.6331 -47.6331 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try31-opt2 48.8026 45.2589 -3.5437 2.1231 2.1178 -0.0053 2.0359 2.0359 0.0000 -48.5207 -48.5207 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try31-opt2.gromacs0 49.7310 50.3817 0.6507 2.1227 2.1160 -0.0067 2.0356 2.0356 0.0000 -48.9645 -48.9645 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try32-opt2 53.7618 53.5927 -0.1691 2.2061 2.2060 -0.0001 2.1103 2.1103 0.0000 -48.0769 -48.0769 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try32-opt2.gromacs0 51.0519 49.4952 -1.5567 2.2059 2.2032 -0.0027 2.1104 2.1104 0.0000 -48.6686 -48.6686 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try33-opt2 122.7598 123.7303 0.9705 2.5120 2.5173 0.0053 2.4880 2.4880 0.0000 -43.0473 -43.0473 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try33-opt2.gromacs0 120.1028 121.7540 1.6512 2.5123 2.5154 0.0031 2.4886 2.4886 0.0000 -43.7870 -43.7870 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try34-opt2 125.0672 121.8159 -3.2513 2.5870 2.5852 -0.0018 2.5678 2.5678 0.0000 -42.0118 -42.0118 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try34-opt2.gromacs0 124.3507 120.6316 -3.7191 2.5867 2.5858 -0.0009 2.5677 2.5677 0.0000 -42.6036 -42.6036 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try35-opt2 84.0057 84.2269 0.2212 2.5867 2.5863 -0.0004 2.5468 2.5468 0.0000 -45.1183 -45.1183 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try35-opt2.gromacs0 86.0897 83.7521 -2.3376 2.5866 2.5831 -0.0035 2.5469 2.5469 0.0000 -46.0059 -46.0059 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try36-opt2 79.6938 80.2677 0.5739 2.6622 2.6622 0.0000 2.6250 2.6250 0.0000 -45.1183 -45.1183 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try36-opt2.gromacs0 83.2471 81.3283 -1.9188 2.6623 2.6629 0.0006 2.6254 2.6254 0.0000 -45.4142 -45.4142 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try37-opt2 57.9750 56.3928 -1.5822 2.4716 2.4621 -0.0095 2.4276 2.4276 0.0000 -46.0059 -46.0059 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try37-opt2.gromacs0 58.8735 53.5464 -5.3271 2.4718 2.4650 -0.0068 2.4281 2.4281 0.0000 -47.7811 -47.7811 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try38-opt2 100.3159 99.8886 -0.4273 3.0538 3.0553 0.0015 3.0311 3.0311 0.0000 -45.1183 -45.1183 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try38-opt2.gromacs0 102.6662 101.3657 -1.3005 3.0538 3.0535 -0.0003 3.0314 3.0314 0.0000 -45.2663 -45.2663 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try39-opt2 58.7360 60.3764 1.6404 2.4601 2.4552 -0.0049 2.4113 2.4113 0.0000 -47.3373 -47.3373 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try39-opt2.gromacs0 62.5454 61.7931 -0.7523 2.4601 2.4542 -0.0059 2.4116 2.4116 0.0000 -46.5976 -46.5976 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try4-opt2 104.2937 103.4784 -0.8153 2.9250 2.9243 -0.0007 2.8950 2.8950 0.0000 -45.1183 -45.1183 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try4-opt2.gromacs0 106.7537 102.2227 -4.5310 2.9252 2.9233 -0.0019 2.8954 2.8954 0.0000 -45.7101 -45.7101 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try40-opt2 56.0496 57.1636 1.1140 2.4414 2.4373 -0.0041 2.3904 2.3904 0.0000 -47.6331 -47.6331 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try40-opt2.gromacs0 59.4667 59.3643 -0.1024 2.4413 2.4356 -0.0057 2.3905 2.3905 0.0000 -47.4852 -47.4852 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try41-opt2 91.5403 86.6570 -4.8833 2.6898 2.6893 -0.0005 2.6624 2.6624 0.0000 -46.5976 -46.5976 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try41-opt2.gromacs0 94.7824 87.9926 -6.7898 2.6900 2.6880 -0.0020 2.6623 2.6623 0.0000 -46.5976 -46.5976 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try42-opt2 51.3688 50.8022 -0.5666 2.2044 2.2008 -0.0036 2.1101 2.1101 0.0000 -48.5207 -48.5207 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try42-opt2.gromacs0 51.3106 46.8710 -4.4396 2.2044 2.2050 0.0006 2.1099 2.1099 0.0000 -48.9645 -48.9645 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try43-opt2 104.6631 105.3944 0.7313 2.8660 2.8640 -0.0020 2.8400 2.8400 0.0000 -45.7101 -45.7101 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try43-opt2.gromacs0 107.8482 107.0620 -0.7862 2.8661 2.8656 -0.0005 2.8400 2.8400 0.0000 -45.7101 -45.7101 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try44-opt2 50.2217 49.1185 -1.1032 2.1221 2.1197 -0.0024 2.0375 2.0375 0.0000 -48.3728 -48.3728 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try44-opt2.gromacs0 47.6433 46.4846 -1.1587 2.1218 2.1208 -0.0010 2.0375 2.0375 0.0000 -48.8166 -48.8166 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try45-opt2 93.9752 92.1190 -1.8562 2.8587 2.8556 -0.0031 2.8238 2.8238 0.0000 -45.4142 -45.4142 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try45-opt2.gromacs0 100.7685 98.2186 -2.5499 2.8587 2.8572 -0.0015 2.8241 2.8241 0.0000 -44.9704 -44.9704 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try46-opt2 49.8016 45.0395 -4.7621 2.1242 2.1158 -0.0084 2.0362 2.0362 0.0000 -48.6686 -48.6686 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try46-opt2.gromacs0 48.0648 44.2759 -3.7889 2.1239 2.1171 -0.0068 2.0358 2.0358 0.0000 -49.1124 -49.1124 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try47-opt2 90.6788 92.4839 1.8051 2.7932 2.7928 -0.0004 2.7717 2.7717 0.0000 -44.8225 -44.8225 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try47-opt2.gromacs0 91.6933 91.3782 -0.3151 2.7930 2.7909 -0.0021 2.7717 2.7717 0.0000 -45.1183 -45.1183 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try48-opt2 50.3005 47.1193 -3.1812 2.1249 2.1187 -0.0062 2.0409 2.0409 0.0000 -48.2249 -48.2249 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try48-opt2.gromacs0 48.4859 47.8991 -0.5868 2.1244 2.1236 -0.0008 2.0409 2.0409 0.0000 -48.8166 -48.8166 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try49-opt2 73.2283 73.8507 0.6224 2.2738 2.2684 -0.0054 2.2094 2.2094 0.0000 -46.0059 -46.0059 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try49-opt2.gromacs0 76.2292 72.7611 -3.4681 2.2738 2.2685 -0.0053 2.2096 2.2096 0.0000 -46.3018 -46.3018 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try5-opt2 57.4750 55.1646 -2.3104 2.3637 2.3637 0.0000 2.3160 2.3160 0.0000 -49.8521 -49.8521 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try5-opt2.gromacs0 51.3384 48.7102 -2.6282 2.3634 2.3635 0.0001 2.3157 2.3157 0.0000 -49.8521 -49.8521 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try50-opt2 104.9738 102.0122 -2.9616 2.7105 2.7073 -0.0032 2.6889 2.6889 0.0000 -42.6036 -42.6036 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try50-opt2.gromacs0 104.7599 100.8960 -3.8639 2.7106 2.7080 -0.0026 2.6889 2.6889 0.0000 -42.7515 -42.7515 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try51-opt2 43.4680 45.6113 2.1433 2.2010 2.2015 0.0005 2.1062 2.1062 0.0000 -49.1124 -49.1124 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try51-opt2.gromacs0 42.1377 43.3120 1.1743 2.2010 2.1997 -0.0013 2.1062 2.1062 0.0000 -49.4083 -49.4083 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try52-opt2 45.2883 43.9500 -1.3383 2.1188 2.1180 -0.0008 2.0384 2.0384 0.0000 -48.5207 -48.5207 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try52-opt2.gromacs0 47.8872 48.8916 1.0044 2.1183 2.1179 -0.0004 2.0378 2.0378 0.0000 -48.6686 -48.6686 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try53-opt2 93.7828 93.4571 -0.3257 2.6730 2.6724 -0.0006 2.6413 2.6413 0.0000 -49.4083 -49.4083 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try53-opt2.gromacs0 92.5277 92.2605 -0.2672 2.6733 2.6743 0.0010 2.6415 2.6415 0.0000 -49.4083 -49.4083 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try54-opt2 55.5086 53.1350 -2.3736 2.4383 2.4338 -0.0045 2.3885 2.3885 0.0000 -47.7811 -47.7811 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try54-opt2.gromacs0 58.9264 56.7811 -2.1453 2.4383 2.4299 -0.0084 2.3891 2.3891 0.0000 -47.0414 -47.0414 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try55-opt2 88.6270 89.6960 1.0690 2.8173 2.8223 0.0050 2.8006 2.8006 0.0000 -47.1893 -47.1893 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try55-opt2.gromacs0 90.2797 94.8354 4.5557 2.8173 2.8184 0.0011 2.8006 2.8006 0.0000 -47.0414 -47.0414 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try56-opt2 54.0825 53.1435 -0.9390 2.2023 2.1966 -0.0057 2.1069 2.1069 0.0000 -48.0769 -48.0769 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try56-opt2.gromacs0 52.6079 48.5086 -4.0993 2.2021 2.2057 0.0036 2.1068 2.1068 0.0000 -48.6686 -48.6686 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try57-opt2 119.1244 120.7654 1.6410 2.7972 2.7945 -0.0027 2.7805 2.7805 0.0000 -43.4911 -43.4911 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try57-opt2.gromacs0 122.9647 120.3956 -2.5691 2.7972 2.7959 -0.0013 2.7805 2.7805 0.0000 -45.4142 -45.4142 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try6-opt2 38.7433 37.3995 -1.3438 2.1216 2.1234 0.0018 2.0547 2.0547 0.0000 -48.0769 -48.0769 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try6-opt2.gromacs0 38.5486 37.9268 -0.6218 2.1219 2.1222 0.0003 2.0552 2.0552 0.0000 -48.0769 -48.0769 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try7-opt2 104.7719 103.6215 -1.1504 2.9246 2.9248 0.0002 2.8958 2.8958 0.0000 -45.7101 -45.7101 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try7-opt2.gromacs0 107.7152 103.7434 -3.9718 2.9245 2.9240 -0.0005 2.8959 2.8959 0.0000 -46.0059 -46.0059 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try8-opt2 105.9508 103.7875 -2.1633 2.9252 2.9218 -0.0034 2.8934 2.8934 0.0000 -45.8580 -45.8580 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try8-opt2.gromacs0 109.9913 106.8834 -3.1079 2.9252 2.9243 -0.0009 2.8936 2.8936 0.0000 -45.8580 -45.8580 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try9-opt2 105.4557 102.0002 -3.4555 2.9252 2.9256 0.0004 2.8960 2.8960 0.0000 -45.7101 -45.7101 0.0000 0.0000 0.0000 0.0000 T0342 T0342.try9-opt2.gromacs0 105.8182 101.8391 -3.9791 2.9251 2.9256 0.0005 2.8961 2.8961 0.0000 -46.3018 -46.3018 0.0000 0.0000 0.0000 0.0000 T0342 dimer//try1-opt2 80.9329 81.2348 0.3019 2.2817 2.2715 -0.0102 2.1843 2.1843 0.0000 -44.5266 -44.5266 0.0000 0.0000 0.0000 0.0000 T0342 dimer//try1-opt2.unpack.gromacs0 79.9352 81.9542 2.0190 2.2818 2.2713 -0.0105 2.1848 2.1848 0.0000 -44.3787 -44.3787 0.0000 0.0000 0.0000 0.0000 T0342 try24-shifted4.gromacs0 80.2598 78.3816 -1.8782 2.2657 2.2743 0.0086 2.1778 2.1778 0.0000 -44.8225 -44.8225 0.0000 0.0000 0.0000 0.0000 T0345 T0345.try1-opt2 -303.6449 -305.5926 -1.9477 0.6973 0.7114 0.0141 0.3082 0.3082 0.0000 -93.1081 -93.1081 0.0000 0.0000 0.0000 0.0000 T0345 T0345.try1-opt2.gromacs0 -303.2607 -310.4184 -7.1577 0.6949 0.6609 -0.0340 0.3007 0.3007 0.0000 -93.3784 -93.3784 0.0000 0.0000 0.0000 0.0000 T0345 T0345.try2-opt2 -303.4765 -304.3378 -0.8613 0.6956 0.7178 0.0222 0.2996 0.2996 0.0000 -92.7027 -92.7027 0.0000 0.0000 0.0000 0.0000 T0345 T0345.try2-opt2.gromacs0 -303.1884 -311.7110 -8.5226 0.6933 0.6720 -0.0213 0.2929 0.2929 0.0000 -92.9730 -92.9730 0.0000 0.0000 0.0000 0.0000 T0345 T0345.try3-opt2 -303.2145 -312.1342 -8.9197 0.6895 0.6755 -0.0140 0.2871 0.2871 0.0000 -92.4324 -92.4324 0.0000 0.0000 0.0000 0.0000 T0345 T0345.try3-opt2.gromacs0 -306.4747 -311.0777 -4.6030 0.6877 0.6778 -0.0099 0.2857 0.2857 0.0000 -92.7027 -92.7027 0.0000 0.0000 0.0000 0.0000 T0346 T0346.try1-opt2 -378.4667 -395.2614 -16.7947 0.3191 0.1799 -0.1392 -0.6202 -0.6202 0.0000 -98.1105 -98.1105 0.0000 0.0000 0.0000 0.0000 T0346 T0346.try1-opt2.gromacs0 -375.8518 -384.1125 -8.2607 0.3174 0.2614 -0.0560 -0.6227 -0.6227 0.0000 -98.4012 -98.4012 0.0000 0.0000 0.0000 0.0000 T0346 T0346.try2-opt2 -374.7302 -387.4102 -12.6800 0.3094 0.2461 -0.0633 -0.5961 -0.5961 0.0000 -98.2558 -98.2558 0.0000 0.0000 0.0000 0.0000 T0346 T0346.try2-opt2.gromacs0 -373.3489 -382.6313 -9.2824 0.3070 0.2220 -0.0850 -0.6004 -0.6004 0.0000 -98.2558 -98.2558 0.0000 0.0000 0.0000 0.0000 T0346 T0346.try3-opt2 -373.7583 -386.7226 -12.9643 0.3299 0.2192 -0.1107 -0.5627 -0.5627 0.0000 -98.1105 -98.1105 0.0000 0.0000 0.0000 0.0000 T0346 T0346.try3-opt2.gromacs0 -374.0805 -383.7109 -9.6304 0.3271 0.2330 -0.0941 -0.5685 -0.5685 0.0000 -98.2558 -98.2558 0.0000 0.0000 0.0000 0.0000 T0346 T0346.try4-opt2 -375.5980 -382.7115 -7.1135 0.3321 0.2175 -0.1146 -0.5572 -0.5572 0.0000 -98.1105 -98.1105 0.0000 0.0000 0.0000 0.0000 T0346 T0346.try4-opt2.gromacs0 -376.5622 -379.7389 -3.1767 0.3282 0.2395 -0.0887 -0.5637 -0.5637 0.0000 -98.2558 -98.2558 0.0000 0.0000 0.0000 0.0000 T0346 dimer//try1-opt2 -373.1317 -387.5457 -14.4140 0.3034 0.1915 -0.1119 -0.5350 -0.5350 0.0000 -98.1105 -98.1105 0.0000 0.0000 0.0000 0.0000 T0346 dimer//try1-opt2.unpack.gromacs0 -372.3098 -377.5894 -5.2796 0.3021 0.2125 -0.0896 -0.5430 -0.5430 0.0000 -97.8198 -97.8198 0.0000 0.0000 0.0000 0.0000 T0346 dimer//try2-opt2 -378.6649 -379.5685 -0.9036 0.2832 0.2412 -0.0420 -0.5482 -0.5482 0.0000 -98.1105 -98.1105 0.0000 0.0000 0.0000 0.0000 T0346 dimer//try2-opt2.unpack.gromacs0 -377.8205 -379.7023 -1.8818 0.2792 0.2469 -0.0323 -0.5466 -0.5466 0.0000 -98.2558 -98.2558 0.0000 0.0000 0.0000 0.0000 T0346 dimer//try3-opt2 -381.2317 -379.1280 2.1037 0.2932 0.2915 -0.0017 -0.5619 -0.5619 0.0000 -98.2558 -98.2558 0.0000 0.0000 0.0000 0.0000 T0346 dimer//try3-opt2.unpack.gromacs0 -377.8358 -377.2336 0.6022 0.2915 0.2829 -0.0086 -0.5660 -0.5660 0.0000 -98.1105 -98.1105 0.0000 0.0000 0.0000 0.0000 T0347 T0347.try1-opt2 198.9352 198.2432 -0.6920 2.8815 2.8825 0.0010 2.8646 2.8646 0.0000 -24.3622 -24.3622 0.0000 0.0000 0.0000 0.0000 T0347 T0347.try10-opt2 188.2077 188.7447 0.5370 2.9457 2.9447 -0.0010 2.9170 2.9170 0.0000 -23.2143 -23.2143 0.0000 0.0000 0.0000 0.0000 T0347 T0347.try10-opt2.gromacs0 190.3299 189.9145 -0.4154 2.9459 2.9441 -0.0018 2.9171 2.9171 0.0000 -22.9592 -22.9592 0.0000 0.0000 0.0000 0.0000 T0347 T0347.try2-opt2 195.0428 195.2122 0.1694 3.0093 3.0091 -0.0002 2.9884 2.9884 0.0000 -24.3622 -24.3622 0.0000 0.0000 0.0000 0.0000 T0347 T0347.try2-opt2.gromacs0 195.1635 194.9533 -0.2102 3.0092 3.0083 -0.0009 2.9885 2.9885 0.0000 -24.2347 -24.2347 0.0000 0.0000 0.0000 0.0000 T0347 T0347.try3-opt2 183.8578 188.0772 4.2194 2.8634 2.8623 -0.0011 2.8616 2.8616 0.0000 -24.3622 -24.3622 0.0000 0.0000 0.0000 0.0000 T0347 T0347.try3-opt2.gromacs0 182.8809 184.6621 1.7812 2.8633 2.8620 -0.0013 2.8617 2.8617 0.0000 -23.8520 -23.8520 0.0000 0.0000 0.0000 0.0000 T0347 T0347.try4-opt2 191.2660 191.2923 0.0263 2.9592 2.9582 -0.0010 2.9325 2.9325 0.0000 -23.7245 -23.7245 0.0000 0.0000 0.0000 0.0000 T0347 T0347.try4-opt2.gromacs0 194.8739 194.1364 -0.7375 2.9593 2.9591 -0.0002 2.9327 2.9327 0.0000 -23.4694 -23.4694 0.0000 0.0000 0.0000 0.0000 T0347 T0347.try5-opt2 169.8603 169.6025 -0.2578 2.7309 2.7338 0.0029 2.6932 2.6932 0.0000 -25.3827 -25.3827 0.0000 0.0000 0.0000 0.0000 T0347 T0347.try5-opt2.gromacs0 170.5613 170.9239 0.3626 2.7309 2.7326 0.0017 2.6933 2.6933 0.0000 -25.2551 -25.2551 0.0000 0.0000 0.0000 0.0000 T0347 T0347.try6-opt2 191.6507 191.7756 0.1249 2.9539 2.9549 0.0010 2.9267 2.9267 0.0000 -23.4694 -23.4694 0.0000 0.0000 0.0000 0.0000 T0347 T0347.try6-opt2.gromacs0 193.6809 193.5970 -0.0839 2.9539 2.9555 0.0016 2.9266 2.9266 0.0000 -23.2143 -23.2143 0.0000 0.0000 0.0000 0.0000 T0347 T0347.try7-opt2 166.5549 165.5237 -1.0312 2.7280 2.7289 0.0009 2.6898 2.6898 0.0000 -25.0000 -25.0000 0.0000 0.0000 0.0000 0.0000 T0347 T0347.try7-opt2.gromacs0 167.8502 167.5936 -0.2566 2.7280 2.7310 0.0030 2.6900 2.6900 0.0000 -24.8724 -24.8724 0.0000 0.0000 0.0000 0.0000 T0347 T0347.try8-opt2.gromacs0 188.2619 178.3130 -9.9489 2.9457 2.7267 -0.2190 2.9160 2.6872 -0.2288 -23.2143 -21.1735 2.0408 0.0000 0.0000 0.0000 T0347 T0347.try9-opt2 178.7449 178.7970 0.0521 2.7297 2.7298 0.0001 2.6871 2.6871 0.0000 -21.1735 -21.1735 0.0000 0.0000 0.0000 0.0000 T0347 T0347.try9-opt2.gromacs0 179.3948 177.8099 -1.5849 2.7295 2.7261 -0.0034 2.6872 2.6872 0.0000 -21.1735 -21.1735 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try1-opt2 84.9453 82.7525 -2.1928 2.5391 2.5428 0.0037 2.4861 2.4861 0.0000 -56.9672 -56.9672 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try10-opt2 65.2305 64.2784 -0.9521 2.3192 2.3184 -0.0008 2.2637 2.2637 0.0000 -52.8689 -52.8689 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try10-opt2.gromacs0 64.9685 63.6753 -1.2932 2.3198 2.3269 0.0071 2.2647 2.2647 0.0000 -53.2787 -53.2787 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try11-opt2 90.6635 88.3213 -2.3422 2.5259 2.5302 0.0043 2.4731 2.4731 0.0000 -55.3279 -55.3279 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try11-opt2.gromacs0 86.2252 83.9858 -2.2394 2.5262 2.5309 0.0047 2.4733 2.4733 0.0000 -55.7377 -55.7377 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try12-opt2 115.6260 113.9147 -1.7113 2.3415 2.3432 0.0017 2.2834 2.2834 0.0000 -48.3607 -48.3607 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try12-opt2.gromacs0 114.6615 114.7077 0.0462 2.3419 2.3456 0.0037 2.2838 2.2838 0.0000 -48.3607 -48.3607 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try13-opt2 70.3581 69.4872 -0.8709 2.1936 2.1982 0.0046 2.1281 2.1281 0.0000 -49.1803 -49.1803 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try13-opt2.gromacs0 69.5570 65.7939 -3.7631 2.1934 2.2019 0.0085 2.1289 2.1289 0.0000 -49.1803 -49.1803 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try14-opt2 133.2009 139.3333 6.1324 2.5489 2.5517 0.0028 2.5030 2.5030 0.0000 -51.6393 -51.6393 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try14-opt2.gromacs0 145.1085 112.2221 -32.8864 2.5504 2.5490 -0.0014 2.5047 2.5047 0.0000 -49.5902 -49.5902 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try15-opt2 99.2222 93.5026 -5.7196 2.4575 2.4610 0.0035 2.3984 2.3984 0.0000 -51.6393 -51.6393 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try15-opt2.gromacs0 103.6634 98.4138 -5.2496 2.4576 2.4609 0.0033 2.3988 2.3988 0.0000 -50.8197 -50.8197 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try16-opt2 157.5146 153.3057 -4.2089 2.5303 2.5253 -0.0050 2.4729 2.4729 0.0000 -54.0984 -54.0984 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try16-opt2.gromacs0 156.3102 137.2939 -19.0163 2.5334 2.5363 0.0029 2.4755 2.4755 0.0000 -52.8689 -52.8689 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try17-opt2 94.8565 91.0027 -3.8538 2.4578 2.4606 0.0028 2.3981 2.3981 0.0000 -50.8197 -50.8197 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try17-opt2.gromacs0 101.5466 96.4882 -5.0584 2.4580 2.4632 0.0052 2.3983 2.3983 0.0000 -49.5902 -49.5902 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try18-opt2 87.0803 87.5675 0.4872 2.5272 2.5275 0.0003 2.4717 2.4717 0.0000 -56.1475 -56.1475 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try18-opt2.gromacs0 85.1111 85.4761 0.3650 2.5270 2.5253 -0.0017 2.4715 2.4715 0.0000 -56.1475 -56.1475 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try19-opt2 97.0089 93.3355 -3.6734 2.4611 2.4607 -0.0004 2.3981 2.3981 0.0000 -51.2295 -51.2295 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try19-opt2.gromacs0 103.2880 98.9731 -4.3149 2.4611 2.4599 -0.0012 2.3985 2.3985 0.0000 -49.1803 -49.1803 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try2-opt2 116.0049 116.1641 0.1592 2.3970 2.3984 0.0014 2.3333 2.3333 0.0000 -48.3607 -48.3607 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try20-opt2 88.2791 83.6063 -4.6728 2.5260 2.5231 -0.0029 2.4715 2.4715 0.0000 -56.1475 -56.1475 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try20-opt2.gromacs0 82.6821 82.8363 0.1542 2.5258 2.5242 -0.0016 2.4715 2.4715 0.0000 -56.5574 -56.5574 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try21-opt2 80.4885 76.9835 -3.5050 2.5369 2.5428 0.0059 2.4850 2.4850 0.0000 -56.9672 -56.9672 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try21-opt2.gromacs0 87.3978 86.1807 -1.2171 2.5370 2.5403 0.0033 2.4854 2.4854 0.0000 -56.5574 -56.5574 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try3-opt2 130.7862 129.2685 -1.5177 2.0117 2.0068 -0.0049 1.8686 1.8686 0.0000 -40.1639 -40.1639 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try4-opt2 96.2025 92.2820 -3.9205 2.4610 2.4641 0.0031 2.3980 2.3980 0.0000 -52.0492 -52.0492 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try4-opt2.gromacs0 99.9324 95.0524 -4.8800 2.4608 2.4636 0.0028 2.3988 2.3988 0.0000 -50.8197 -50.8197 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try6-opt2 97.6090 96.0507 -1.5583 2.4601 2.4591 -0.0010 2.3977 2.3977 0.0000 -51.6393 -51.6393 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try6-opt2.gromacs0 102.6457 96.4575 -6.1882 2.4604 2.4639 0.0035 2.3982 2.3982 0.0000 -50.4098 -50.4098 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try7-opt2 187.3167 185.9135 -1.4032 2.4523 2.4505 -0.0018 2.4010 2.4010 0.0000 -36.8852 -36.8852 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try7-opt2.gromacs0 189.7270 182.7762 -6.9508 2.4523 2.4575 0.0052 2.4010 2.4010 0.0000 -36.4754 -36.4754 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try8-opt2 115.0119 112.8211 -2.1908 2.4096 2.4072 -0.0024 2.3459 2.3459 0.0000 -46.7213 -46.7213 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try8-opt2.gromacs0 119.9833 115.6347 -4.3486 2.4096 2.4084 -0.0012 2.3466 2.3466 0.0000 -46.3115 -46.3115 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try9-opt2 139.4563 132.4796 -6.9767 2.5803 2.5841 0.0038 2.5375 2.5375 0.0000 -48.3607 -48.3607 0.0000 0.0000 0.0000 0.0000 T0348 T0348.try9-opt2.gromacs0 138.0415 136.4429 -1.5986 2.5806 2.5839 0.0033 2.5381 2.5381 0.0000 -47.9508 -47.9508 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try1-opt2 89.0684 86.8472 -2.2212 2.1062 2.1108 0.0046 2.0390 2.0390 0.0000 -43.0000 -43.0000 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try1-opt2.gromacs0 86.1498 81.6770 -4.4728 2.1057 2.1143 0.0086 2.0395 2.0395 0.0000 -43.0000 -43.0000 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try10-opt2 87.3950 90.4214 3.0264 2.0664 2.0691 0.0027 1.9682 1.9682 0.0000 -44.0000 -44.0000 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try10-opt2.gromacs0 84.9904 87.9752 2.9848 2.0665 2.0671 0.0006 1.9682 1.9682 0.0000 -44.0000 -44.0000 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try11-opt2 1.3755 2.5655 1.1900 2.1719 2.1722 0.0003 2.0969 2.0969 0.0000 -56.0000 -56.0000 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try11-opt2.gromacs0 -0.4514 -1.6027 -1.1513 2.1711 2.1662 -0.0049 2.0970 2.0970 0.0000 -56.3333 -56.3333 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try12-opt2 -4.7213 -6.2803 -1.5590 2.1057 2.1091 0.0034 2.0316 2.0316 0.0000 -60.0000 -60.0000 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try12-opt2.gromacs0 0.5867 -3.3780 -3.9647 2.1047 2.1085 0.0038 2.0312 2.0312 0.0000 -59.3333 -59.3333 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try13-opt2 68.1399 68.8247 0.6848 2.1151 2.1124 -0.0027 2.0261 2.0261 0.0000 -46.0000 -46.0000 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try13-opt2.gromacs0 68.7545 68.3027 -0.4518 2.1142 2.1116 -0.0026 2.0256 2.0256 0.0000 -45.6667 -45.6667 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try14-opt2 87.2687 83.0362 -4.2325 2.0691 2.0662 -0.0029 1.9589 1.9589 0.0000 -46.3333 -46.3333 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try14-opt2.gromacs0 86.1296 80.8051 -5.3245 2.0682 2.0615 -0.0067 1.9594 1.9594 0.0000 -46.6667 -46.6667 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try15-opt2 79.4025 75.7692 -3.6333 2.0101 2.0097 -0.0004 1.8788 1.8788 0.0000 -45.6667 -45.6667 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try15-opt2.gromacs0 84.1327 74.5844 -9.5483 2.0101 2.0108 0.0007 1.8795 1.8795 0.0000 -46.0000 -46.0000 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try16-opt2 82.6677 82.7147 0.0470 2.0251 2.0293 0.0042 1.9181 1.9181 0.0000 -46.3333 -46.3333 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try16-opt2.gromacs0 83.8487 78.9228 -4.9259 2.0243 2.0245 0.0002 1.9183 1.9183 0.0000 -46.0000 -46.0000 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try17-opt2 91.9139 91.7765 -0.1374 2.0656 2.0724 0.0068 1.9682 1.9682 0.0000 -44.0000 -44.0000 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try17-opt2.gromacs0 90.8207 93.7456 2.9249 2.0654 2.0701 0.0047 1.9679 1.9679 0.0000 -43.6667 -43.6667 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try18-opt2 90.4293 88.3991 -2.0302 2.0691 2.0666 -0.0025 1.9739 1.9739 0.0000 -43.0000 -43.0000 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try18-opt2.gromacs0 92.7679 92.8149 0.0470 2.0675 2.0677 0.0002 1.9721 1.9721 0.0000 -42.6667 -42.6667 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try19-opt2 0.4729 -3.5924 -4.0653 2.1091 2.1063 -0.0028 2.0299 2.0299 0.0000 -60.0000 -60.0000 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try19-opt2.gromacs0 7.1445 3.7829 -3.3616 2.1092 2.1074 -0.0018 2.0300 2.0300 0.0000 -58.3333 -58.3333 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try2-opt2 77.9395 79.4613 1.5218 1.9888 1.9916 0.0028 1.8794 1.8794 0.0000 -49.3333 -49.3333 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try2-opt2.gromacs0 75.9839 74.9313 -1.0526 1.9872 1.9971 0.0099 1.8784 1.8784 0.0000 -49.3333 -49.3333 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try20-opt2 91.5476 92.3223 0.7747 2.0743 2.0656 -0.0087 1.9725 1.9725 0.0000 -43.0000 -43.0000 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try20-opt2.gromacs0 93.2688 94.2888 1.0200 2.0738 2.0682 -0.0056 1.9723 1.9723 0.0000 -43.0000 -43.0000 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try3-opt2 80.6119 80.2161 -0.3958 2.0312 2.0289 -0.0023 1.9182 1.9182 0.0000 -46.3333 -46.3333 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try3-opt2.gromacs0 82.4261 79.2772 -3.1489 2.0305 2.0218 -0.0087 1.9183 1.9183 0.0000 -46.3333 -46.3333 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try4-opt2 -3.0208 -5.9784 -2.9576 2.1107 2.1092 -0.0015 2.0464 2.0464 0.0000 -62.6667 -62.6667 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try4-opt2.gromacs0 -1.6250 -8.3195 -6.6945 2.1106 2.0998 -0.0108 2.0460 2.0460 0.0000 -62.3333 -62.3333 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try5-opt2 83.9955 85.0028 1.0073 2.0803 2.0792 -0.0011 1.9660 1.9660 0.0000 -45.0000 -45.0000 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try5-opt2.gromacs0 89.8995 89.0695 -0.8300 2.0777 2.0766 -0.0011 1.9655 1.9655 0.0000 -45.0000 -45.0000 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try6-opt2 87.5186 87.1146 -0.4040 2.0793 2.0766 -0.0027 1.9647 1.9647 0.0000 -45.0000 -45.0000 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try6-opt2.gromacs0 92.4275 87.0515 -5.3760 2.0770 2.0776 0.0006 1.9643 1.9643 0.0000 -45.0000 -45.0000 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try7-opt2 89.1221 88.4468 -0.6753 2.0790 2.0784 -0.0006 1.9651 1.9651 0.0000 -45.0000 -45.0000 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try7-opt2.gromacs0 94.9093 90.9848 -3.9245 2.0764 2.0756 -0.0008 1.9645 1.9645 0.0000 -45.0000 -45.0000 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try8-opt2 92.3626 87.4705 -4.8921 2.0632 2.0567 -0.0065 1.9626 1.9626 0.0000 -43.0000 -43.0000 0.0000 0.0000 0.0000 0.0000 T0349 T0349.try8-opt2.gromacs0 96.9697 91.8127 -5.1570 2.0630 2.0570 -0.0060 1.9631 1.9631 0.0000 -43.6667 -43.6667 0.0000 0.0000 0.0000 0.0000 T0350 T0350.try1-opt2 279.2977 278.5729 -0.7248 2.7124 2.7183 0.0059 2.6477 2.6477 0.0000 -19.9561 -19.9561 0.0000 0.0000 0.0000 0.0000 T0350 T0350.try1-opt2.gromacs0 274.1385 277.0951 2.9566 2.7126 2.7180 0.0054 2.6481 2.6481 0.0000 -19.9561 -19.9561 0.0000 0.0000 0.0000 0.0000 T0350 T0350.try2-opt2 275.1973 277.6421 2.4448 2.6536 2.6578 0.0042 2.5779 2.5779 0.0000 -19.2982 -19.2982 0.0000 0.0000 0.0000 0.0000 T0350 T0350.try2-opt2.gromacs0 277.4580 277.3812 -0.0768 2.6540 2.6592 0.0052 2.5785 2.5785 0.0000 -19.5175 -19.5175 0.0000 0.0000 0.0000 0.0000 T0350 T0350.try3-opt2 211.7832 213.7658 1.9826 2.5203 2.5219 0.0016 2.4493 2.4493 0.0000 -23.2456 -23.2456 0.0000 0.0000 0.0000 0.0000 T0350 T0350.try3-opt2.gromacs0 210.0028 207.2197 -2.7831 2.5200 2.5201 0.0001 2.4493 2.4493 0.0000 -23.0263 -23.0263 0.0000 0.0000 0.0000 0.0000 T0350 T0350.try4-opt2 188.2465 186.4837 -1.7628 2.4860 2.4900 0.0040 2.4232 2.4232 0.0000 -28.7281 -28.7281 0.0000 0.0000 0.0000 0.0000 T0350 T0350.try4-opt2.gromacs0 190.4395 190.8217 0.3822 2.4861 2.4890 0.0029 2.4237 2.4237 0.0000 -28.7281 -28.7281 0.0000 0.0000 0.0000 0.0000 T0350 T0350.try5-opt2 181.8856 181.6335 -0.2521 2.3017 2.3041 0.0024 2.1909 2.1909 0.0000 -30.7018 -30.7018 0.0000 0.0000 0.0000 0.0000 T0350 T0350.try5-opt2.gromacs0 181.5537 181.5346 -0.0191 2.3017 2.3028 0.0011 2.1906 2.1906 0.0000 -30.4825 -30.4825 0.0000 0.0000 0.0000 0.0000 T0350 T0350.try6-opt2 190.0769 186.3783 -3.6986 2.5231 2.5163 -0.0068 2.4689 2.4689 0.0000 -26.9737 -26.9737 0.0000 0.0000 0.0000 0.0000 T0350 T0350.try6-opt2.gromacs0 191.5988 188.3719 -3.2269 2.5234 2.5186 -0.0048 2.4693 2.4693 0.0000 -27.1930 -27.1930 0.0000 0.0000 0.0000 0.0000 T0350 T0350.try7-opt2 214.4847 214.8695 0.3848 2.5815 2.5771 -0.0044 2.5344 2.5344 0.0000 -24.5614 -24.5614 0.0000 0.0000 0.0000 0.0000 T0350 T0350.try7-opt2.gromacs0 213.1665 214.4398 1.2733 2.5814 2.5788 -0.0026 2.5343 2.5343 0.0000 -24.5614 -24.5614 0.0000 0.0000 0.0000 0.0000 T0350 T0350.try8-opt2 179.2547 178.8345 -0.4202 2.4143 2.4109 -0.0034 2.3471 2.3471 0.0000 -29.3860 -29.3860 0.0000 0.0000 0.0000 0.0000 T0350 T0350.try8-opt2.gromacs0 179.7844 179.6009 -0.1835 2.4144 2.4144 0.0000 2.3476 2.3476 0.0000 -29.8246 -29.8246 0.0000 0.0000 0.0000 0.0000 T0350 T0350.try9-opt2 217.0123 214.9574 -2.0549 2.5603 2.5609 0.0006 2.5040 2.5040 0.0000 -26.7544 -26.7544 0.0000 0.0000 0.0000 0.0000 T0350 T0350.try9-opt2.gromacs0 218.2699 211.5832 -6.6867 2.5604 2.5592 -0.0012 2.5047 2.5047 0.0000 -26.7544 -26.7544 0.0000 0.0000 0.0000 0.0000 T0351 T0351.try1-opt2 147.6890 147.7444 0.0554 2.4247 2.4271 0.0024 2.3689 2.3689 0.0000 -31.2500 -31.2500 0.0000 0.0000 0.0000 0.0000 T0351 T0351.try1-opt2.gromacs0 150.2718 148.0864 -2.1854 2.4238 2.4275 0.0037 2.3681 2.3681 0.0000 -31.6667 -31.6667 0.0000 0.0000 0.0000 0.0000 T0351 T0351.try10-opt2 116.3206 120.9137 4.5931 2.2822 2.2819 -0.0003 2.1651 2.1651 0.0000 -37.9167 -37.9167 0.0000 0.0000 0.0000 0.0000 T0351 T0351.try10-opt2.gromacs0 115.4309 107.5588 -7.8721 2.2818 2.2745 -0.0073 2.1653 2.1653 0.0000 -38.3333 -38.3333 0.0000 0.0000 0.0000 0.0000 T0351 T0351.try11-opt2 160.8691 160.1935 -0.6756 2.5526 2.5523 -0.0003 2.4808 2.4808 0.0000 -29.1667 -29.1667 0.0000 0.0000 0.0000 0.0000 T0351 T0351.try11-opt2.gromacs0 157.6154 158.4704 0.8550 2.5529 2.5530 0.0001 2.4813 2.4813 0.0000 -30.4167 -30.4167 0.0000 0.0000 0.0000 0.0000 T0351 T0351.try12-opt2 147.3791 145.1552 -2.2239 2.3903 2.3980 0.0077 2.3412 2.3412 0.0000 -30.8333 -30.8333 0.0000 0.0000 0.0000 0.0000 T0351 T0351.try12-opt2.gromacs0 148.8404 149.4305 0.5901 2.3903 2.3966 0.0063 2.3418 2.3418 0.0000 -30.4167 -30.4167 0.0000 0.0000 0.0000 0.0000 T0351 T0351.try13-opt2 135.0348 134.3440 -0.6908 2.3338 2.3309 -0.0029 2.2119 2.2119 0.0000 -35.8333 -35.8333 0.0000 0.0000 0.0000 0.0000 T0351 T0351.try13-opt2.gromacs0 135.6565 134.5783 -1.0782 2.3338 2.3352 0.0014 2.2121 2.2121 0.0000 -35.8333 -35.8333 0.0000 0.0000 0.0000 0.0000 T0351 T0351.try14-opt2 180.3490 179.9540 -0.3950 2.6680 2.6705 0.0025 2.6232 2.6232 0.0000 -27.0833 -27.0833 0.0000 0.0000 0.0000 0.0000 T0351 T0351.try14-opt2.gromacs0 180.4111 176.7917 -3.6194 2.6677 2.6691 0.0014 2.6235 2.6235 0.0000 -27.0833 -27.0833 0.0000 0.0000 0.0000 0.0000 T0351 T0351.try15-opt2 159.8319 160.0522 0.2203 2.4817 2.4934 0.0117 2.3708 2.3708 0.0000 -30.4167 -30.4167 0.0000 0.0000 0.0000 0.0000 T0351 T0351.try15-opt2.gromacs0 159.7445 162.5475 2.8030 2.4817 2.4947 0.0130 2.3708 2.3708 0.0000 -30.0000 -30.0000 0.0000 0.0000 0.0000 0.0000 T0351 T0351.try16-opt2 165.3456 162.7208 -2.6248 2.4589 2.4528 -0.0061 2.4045 2.4045 0.0000 -31.2500 -31.2500 0.0000 0.0000 0.0000 0.0000 T0351 T0351.try16-opt2.gromacs0 159.0025 159.2777 0.2752 2.4588 2.4636 0.0048 2.4039 2.4039 0.0000 -30.8333 -30.8333 0.0000 0.0000 0.0000 0.0000 T0351 T0351.try17-opt2 192.2025 198.7840 6.5815 2.4482 2.4454 -0.0028 2.3848 2.3848 0.0000 -26.2500 -26.2500 0.0000 0.0000 0.0000 0.0000 T0351 T0351.try17-opt2.gromacs0 201.1757 201.1412 -0.0345 2.4481 2.4451 -0.0030 2.3847 2.3847 0.0000 -25.8333 -25.8333 0.0000 0.0000 0.0000 0.0000 T0351 T0351.try2-opt2 144.8686 149.0033 4.1347 2.5347 2.5422 0.0075 2.4786 2.4786 0.0000 -30.8333 -30.8333 0.0000 0.0000 0.0000 0.0000 T0351 T0351.try2-opt2.gromacs0 141.2444 142.8363 1.5919 2.5347 2.5384 0.0037 2.4790 2.4790 0.0000 -30.8333 -30.8333 0.0000 0.0000 0.0000 0.0000 T0351 T0351.try3-opt2 190.6748 190.2950 -0.3798 2.6566 2.6549 -0.0017 2.6047 2.6047 0.0000 -27.5000 -27.5000 0.0000 0.0000 0.0000 0.0000 T0351 T0351.try3-opt2.gromacs0 188.4320 187.6694 -0.7626 2.6564 2.6542 -0.0022 2.6047 2.6047 0.0000 -27.5000 -27.5000 0.0000 0.0000 0.0000 0.0000 T0351 T0351.try4-opt2 146.5233 146.1812 -0.3421 2.4610 2.4589 -0.0021 2.4066 2.4066 0.0000 -33.3333 -33.3333 0.0000 0.0000 0.0000 0.0000 T0351 T0351.try4-opt2.gromacs0 147.1614 146.0951 -1.0663 2.4613 2.4600 -0.0013 2.4070 2.4070 0.0000 -33.3333 -33.3333 0.0000 0.0000 0.0000 0.0000 T0351 T0351.try5-opt2 193.7607 190.2443 -3.5164 2.5830 2.5861 0.0031 2.5464 2.5464 0.0000 -27.9167 -27.9167 0.0000 0.0000 0.0000 0.0000 T0351 T0351.try5-opt2.gromacs0 186.0333 182.7806 -3.2527 2.5830 2.5894 0.0064 2.5463 2.5463 0.0000 -27.9167 -27.9167 0.0000 0.0000 0.0000 0.0000 T0351 T0351.try6-opt2 135.5716 132.6482 -2.9234 2.4444 2.4515 0.0071 2.3812 2.3812 0.0000 -30.8333 -30.8333 0.0000 0.0000 0.0000 0.0000 T0351 T0351.try6-opt2.gromacs0 148.1996 142.7529 -5.4467 2.4440 2.4572 0.0132 2.3808 2.3808 0.0000 -31.2500 -31.2500 0.0000 0.0000 0.0000 0.0000 T0351 T0351.try7-opt2 188.8405 186.5923 -2.2482 2.6449 2.6468 0.0019 2.5976 2.5976 0.0000 -30.4167 -30.4167 0.0000 0.0000 0.0000 0.0000 T0351 T0351.try8-opt2 121.5826 128.5550 6.9724 2.6105 2.6079 -0.0026 2.5524 2.5524 0.0000 -32.0833 -32.0833 0.0000 0.0000 0.0000 0.0000 T0351 T0351.try8-opt2.gromacs0 122.3806 123.7262 1.3456 2.6105 2.6024 -0.0081 2.5520 2.5520 0.0000 -32.0833 -32.0833 0.0000 0.0000 0.0000 0.0000 T0351 T0351.try9-opt2 168.1633 167.9024 -0.2609 2.4101 2.4047 -0.0054 2.3516 2.3516 0.0000 -28.3333 -28.3333 0.0000 0.0000 0.0000 0.0000 T0351 T0351.try9-opt2.gromacs0 165.2135 164.8088 -0.4047 2.4100 2.4047 -0.0053 2.3513 2.3513 0.0000 -28.3333 -28.3333 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try1-opt2 177.1957 175.9413 -1.2544 2.4234 2.4298 0.0064 2.3868 2.3868 0.0000 -31.1765 -31.1765 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try1-opt2.gromacs0 174.9058 178.5715 3.6657 2.4235 2.4259 0.0024 2.3871 2.3871 0.0000 -31.1765 -31.1765 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try10-opt2 183.5642 181.1099 -2.4543 2.5799 2.5807 0.0008 2.5443 2.5443 0.0000 -28.8235 -28.8235 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try10-opt2.gromacs0 183.0426 180.1872 -2.8554 2.5803 2.5807 0.0004 2.5449 2.5449 0.0000 -28.8235 -28.8235 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try11-opt2 141.1939 138.0675 -3.1264 2.3269 2.3288 0.0019 2.2855 2.2855 0.0000 -38.5294 -38.5294 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try11-opt2.gromacs0 141.7666 140.2598 -1.5068 2.3269 2.3296 0.0027 2.2854 2.2854 0.0000 -38.2353 -38.2353 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try12-opt2 125.8423 130.4809 4.6386 2.5690 2.5639 -0.0051 2.5154 2.5154 0.0000 -30.8824 -30.8824 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try12-opt2.gromacs0 128.6067 134.4416 5.8349 2.5689 2.5647 -0.0042 2.5150 2.5150 0.0000 -30.8824 -30.8824 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try13-opt2 142.3309 143.6252 1.2943 2.5423 2.5407 -0.0016 2.5155 2.5155 0.0000 -29.7059 -29.7059 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try13-opt2.gromacs0 137.4740 147.2107 9.7367 2.5430 2.5392 -0.0038 2.5162 2.5162 0.0000 -30.0000 -30.0000 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try14-opt2 191.1507 193.0646 1.9139 2.6393 2.6404 0.0011 2.6063 2.6063 0.0000 -26.4706 -26.4706 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try14-opt2.gromacs0 189.8907 189.3083 -0.5824 2.6394 2.6404 0.0010 2.6059 2.6059 0.0000 -26.1765 -26.1765 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try15-opt2 186.6027 187.2766 0.6739 2.4388 2.4363 -0.0025 2.3702 2.3702 0.0000 -30.8824 -30.8824 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try15-opt2.gromacs0 190.8197 185.0084 -5.8113 2.4388 2.4357 -0.0031 2.3697 2.3697 0.0000 -31.1765 -31.1765 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try16-opt2 191.5364 185.7201 -5.8163 2.4142 2.4189 0.0047 2.3814 2.3814 0.0000 -29.4118 -29.4118 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try16-opt2.gromacs0 188.5752 185.7884 -2.7868 2.4143 2.4220 0.0077 2.3811 2.3811 0.0000 -29.4118 -29.4118 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try17-opt2 175.2413 173.7433 -1.4980 2.3943 2.3937 -0.0006 2.3083 2.3083 0.0000 -34.4118 -34.4118 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try17-opt2.gromacs0 176.2815 174.5441 -1.7374 2.3942 2.3932 -0.0010 2.3084 2.3084 0.0000 -34.4118 -34.4118 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try18-opt2 141.3465 141.6273 0.2808 2.5471 2.5447 -0.0024 2.5189 2.5189 0.0000 -29.4118 -29.4118 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try18-opt2.gromacs0 137.1759 211.1183 73.9424 2.5472 2.6683 0.1211 2.5193 2.6162 0.0969 -30.0000 -22.3529 7.6471 0.0000 0.0000 0.0000 T0353 T0353.try19-opt2 142.5096 143.4138 0.9042 2.5256 2.5241 -0.0015 2.4948 2.4948 0.0000 -28.8235 -28.8235 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try19-opt2.gromacs0 139.7477 145.7887 6.0410 2.5259 2.5271 0.0012 2.4954 2.4954 0.0000 -29.1176 -29.1176 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try2-opt2 178.8295 173.4824 -5.3471 2.4891 2.4874 -0.0017 2.4518 2.4518 0.0000 -31.1765 -31.1765 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try2-opt2.gromacs0 178.6418 188.8098 10.1680 2.4893 2.4195 -0.0698 2.4520 2.3816 -0.0704 -31.1765 -29.4118 1.7647 0.0000 0.0000 0.0000 T0353 T0353.try3-opt2.gromacs0 183.7057 181.8831 -1.8226 2.4154 2.4210 0.0056 2.3813 2.3813 0.0000 -29.7059 -29.7059 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try4-opt2 181.2461 179.2363 -2.0098 2.4687 2.4655 -0.0032 2.4328 2.4328 0.0000 -28.5294 -28.5294 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try4-opt2.gromacs0 185.4791 183.6577 -1.8214 2.4689 2.4670 -0.0019 2.4331 2.4331 0.0000 -28.2353 -28.2353 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try5-opt2 184.4819 190.1298 5.6479 2.7101 2.7098 -0.0003 2.6807 2.6807 0.0000 -27.3529 -27.3529 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try5-opt2.gromacs0 184.3214 184.6616 0.3402 2.7105 2.7092 -0.0013 2.6811 2.6811 0.0000 -27.3529 -27.3529 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try6-opt2 172.6686 168.3802 -4.2884 2.3950 2.3926 -0.0024 2.3112 2.3112 0.0000 -34.4118 -34.4118 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try6-opt2.gromacs0 176.3864 178.1414 1.7550 2.3945 2.3966 0.0021 2.3109 2.3109 0.0000 -34.4118 -34.4118 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try7-opt2 174.7637 174.3470 -0.4167 2.5741 2.5760 0.0019 2.5447 2.5447 0.0000 -24.7059 -24.7059 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try7-opt2.gromacs0 171.1743 176.6554 5.4811 2.5736 2.5725 -0.0011 2.5447 2.5447 0.0000 -24.7059 -24.7059 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try8-opt2 137.0480 142.2306 5.1826 2.4753 2.4656 -0.0097 2.4314 2.4314 0.0000 -31.7647 -31.7647 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try8-opt2.gromacs0 136.4854 137.5573 1.0719 2.4751 2.4693 -0.0058 2.4318 2.4318 0.0000 -32.0588 -32.0588 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try9-opt2 134.2521 138.8593 4.6072 2.4397 2.4341 -0.0056 2.3853 2.3853 0.0000 -29.4118 -29.4118 0.0000 0.0000 0.0000 0.0000 T0353 T0353.try9-opt2.gromacs0 135.4556 137.8460 2.3904 2.4395 2.4349 -0.0046 2.3856 2.3856 0.0000 -29.4118 -29.4118 0.0000 0.0000 0.0000 0.0000 T0357 T0357.try1-opt2 167.2502 168.6865 1.4363 2.3189 2.3295 0.0106 2.2225 2.2225 0.0000 -37.1212 -37.1212 0.0000 0.0000 0.0000 0.0000 T0357 T0357.try1-opt2.gromacs0 161.4234 163.5892 2.1658 2.3188 2.3290 0.0102 2.2230 2.2230 0.0000 -37.3106 -37.3106 0.0000 0.0000 0.0000 0.0000 T0357 T0357.try10-opt2 200.9683 201.5843 0.6160 2.5804 2.5804 0.0000 2.5136 2.5136 0.0000 -28.4091 -28.4091 0.0000 0.0000 0.0000 0.0000 T0357 T0357.try10-opt2.gromacs0 200.7946 200.0989 -0.6957 2.5808 2.5817 0.0009 2.5140 2.5140 0.0000 -28.0303 -28.0303 0.0000 0.0000 0.0000 0.0000 T0357 T0357.try11-opt2 190.8436 187.2509 -3.5927 2.4843 2.4854 0.0011 2.4086 2.4086 0.0000 -29.7348 -29.7348 0.0000 0.0000 0.0000 0.0000 T0357 T0357.try11-opt2.gromacs0 190.8295 191.5776 0.7481 2.4849 2.4834 -0.0015 2.4092 2.4092 0.0000 -29.3561 -29.3561 0.0000 0.0000 0.0000 0.0000 T0357 T0357.try12-opt2 193.9409 194.5706 0.6297 2.6565 2.6496 -0.0069 2.5969 2.5969 0.0000 -29.3561 -29.3561 0.0000 0.0000 0.0000 0.0000 T0357 T0357.try12-opt2.gromacs0 193.9035 191.7415 -2.1620 2.6566 2.6472 -0.0094 2.5972 2.5972 0.0000 -29.9242 -29.9242 0.0000 0.0000 0.0000 0.0000 T0357 T0357.try13-opt2 196.4083 196.3742 -0.0341 2.6535 2.6515 -0.0020 2.5963 2.5963 0.0000 -29.7348 -29.7348 0.0000 0.0000 0.0000 0.0000 T0357 T0357.try13-opt2.gromacs0 200.7245 199.0245 -1.7000 2.6536 2.6520 -0.0016 2.5966 2.5966 0.0000 -28.7879 -28.7879 0.0000 0.0000 0.0000 0.0000 T0357 T0357.try14-opt2 206.7356 208.0137 1.2781 2.6703 2.6723 0.0020 2.6233 2.6233 0.0000 -27.0833 -27.0833 0.0000 0.0000 0.0000 0.0000 T0357 T0357.try14-opt2.gromacs0 211.8482 215.6532 3.8050 2.6703 2.6719 0.0016 2.6233 2.6233 0.0000 -26.5152 -26.5152 0.0000 0.0000 0.0000 0.0000 T0357 T0357.try2-opt2 179.6340 181.7333 2.0993 2.6638 2.6646 0.0008 2.6065 2.6065 0.0000 -27.4621 -27.4621 0.0000 0.0000 0.0000 0.0000 T0357 T0357.try2-opt2.gromacs0 179.1100 183.1856 4.0756 2.6638 2.6619 -0.0019 2.6062 2.6062 0.0000 -27.4621 -27.4621 0.0000 0.0000 0.0000 0.0000 T0357 T0357.try3-opt2 188.3134 186.1697 -2.1437 2.5509 2.5469 -0.0040 2.4860 2.4860 0.0000 -33.5227 -33.5227 0.0000 0.0000 0.0000 0.0000 T0357 T0357.try3-opt2.gromacs0 191.1362 193.1109 1.9747 2.5511 2.5497 -0.0014 2.4867 2.4867 0.0000 -33.5227 -33.5227 0.0000 0.0000 0.0000 0.0000 T0357 T0357.try4-opt2 214.5362 209.4075 -5.1287 2.7264 2.7249 -0.0015 2.6727 2.6727 0.0000 -23.4848 -23.4848 0.0000 0.0000 0.0000 0.0000 T0357 T0357.try4-opt2.gromacs0 217.7394 212.6035 -5.1359 2.7264 2.7258 -0.0006 2.6727 2.6727 0.0000 -23.2955 -23.2955 0.0000 0.0000 0.0000 0.0000 T0357 T0357.try5-opt2 230.7737 228.4011 -2.3726 2.7648 2.7642 -0.0006 2.7045 2.7045 0.0000 -25.3788 -25.3788 0.0000 0.0000 0.0000 0.0000 T0357 T0357.try5-opt2.gromacs0 232.4009 229.0340 -3.3669 2.7648 2.7633 -0.0015 2.7040 2.7040 0.0000 -25.5682 -25.5682 0.0000 0.0000 0.0000 0.0000 T0357 T0357.try6-opt2 214.2562 211.0186 -3.2376 2.6617 2.6647 0.0030 2.6085 2.6085 0.0000 -26.7045 -26.7045 0.0000 0.0000 0.0000 0.0000 T0357 T0357.try6-opt2.gromacs0 212.7641 206.9282 -5.8359 2.6620 2.6653 0.0033 2.6088 2.6088 0.0000 -26.1364 -26.1364 0.0000 0.0000 0.0000 0.0000 T0357 T0357.try8-opt2.gromacs0 199.6879 208.1591 8.4712 2.5911 2.6649 0.0738 2.5535 2.6088 0.0553 -32.7652 -26.1364 6.6288 0.0000 0.0000 0.0000 T0357 T0357.try9-opt2 189.9724 188.8389 -1.1335 2.5619 2.5587 -0.0032 2.4955 2.4955 0.0000 -28.0303 -28.0303 0.0000 0.0000 0.0000 0.0000 T0357 T0357.try9-opt2.gromacs0 190.3826 194.7137 4.3311 2.5622 2.5621 -0.0001 2.4956 2.4956 0.0000 -28.5985 -28.5985 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try1-opt2 162.4340 163.2481 0.8141 2.4992 2.4991 -0.0001 2.4256 2.4256 0.0000 -30.3030 -30.3030 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try1-opt2.gromacs0 162.2027 168.6671 6.4644 2.4989 2.4978 -0.0011 2.4260 2.4260 0.0000 -29.9242 -29.9242 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try10-opt2 218.4917 220.2298 1.7381 2.6606 2.6643 0.0037 2.6166 2.6166 0.0000 -21.5909 -21.5909 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try10-opt2.gromacs0 223.1673 229.8374 6.6701 2.6609 2.6637 0.0028 2.6170 2.6170 0.0000 -21.9697 -21.9697 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try11-opt2 146.8120 147.1231 0.3111 2.3496 2.3537 0.0041 2.2616 2.2616 0.0000 -31.8182 -31.8182 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try11-opt2.gromacs0 142.8023 143.1361 0.3338 2.3489 2.3487 -0.0002 2.2617 2.2617 0.0000 -31.8182 -31.8182 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try12-opt2 224.8177 225.2241 0.4064 2.6663 2.6750 0.0087 2.6214 2.6214 0.0000 -21.5909 -21.5909 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try12-opt2.gromacs0 222.7902 225.4282 2.6380 2.6663 2.6711 0.0048 2.6215 2.6215 0.0000 -21.5909 -21.5909 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try13-opt2 196.9585 195.2650 -1.6935 2.5567 2.5590 0.0023 2.5174 2.5174 0.0000 -26.8939 -26.8939 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try13-opt2.gromacs0 193.7806 192.5507 -1.2299 2.5565 2.5645 0.0080 2.5174 2.5174 0.0000 -26.8939 -26.8939 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try14-opt2 224.6822 234.0672 9.3850 2.6745 2.6654 -0.0091 2.6208 2.6030 -0.0178 -20.0758 -20.4545 -0.3787 0.0000 0.0000 0.0000 T0358 T0358.try14-opt2.gromacs0 222.2735 228.6851 6.4116 2.6748 2.6754 0.0006 2.6211 2.6211 0.0000 -20.0758 -20.0758 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try15-opt2 217.5333 218.2082 0.6749 2.6634 2.6568 -0.0066 2.6113 2.6113 0.0000 -21.9697 -21.9697 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try15-opt2.gromacs0 224.0436 229.3819 5.3383 2.6635 2.6646 0.0011 2.6118 2.6118 0.0000 -21.9697 -21.9697 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try16-opt2 152.4096 148.0281 -4.3815 2.2184 2.2119 -0.0065 2.0691 2.0691 0.0000 -32.5758 -32.5758 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try16-opt2.gromacs0 149.0730 151.6585 2.5855 2.2177 2.2117 -0.0060 2.0687 2.0687 0.0000 -32.1970 -32.1970 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try17-opt2 183.7438 184.9964 1.2526 2.3297 2.3269 -0.0028 2.2595 2.2595 0.0000 -33.7121 -33.7121 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try17-opt2.gromacs0 189.8784 190.0541 0.1757 2.3292 2.3295 0.0003 2.2595 2.2595 0.0000 -33.7121 -33.7121 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try18-opt2 158.2831 158.4322 0.1491 2.2787 2.2732 -0.0055 2.1956 2.1956 0.0000 -32.5758 -32.5758 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try18-opt2.gromacs0 148.3395 149.4342 1.0947 2.2788 2.2827 0.0039 2.1960 2.1960 0.0000 -32.9545 -32.9545 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try19-opt2 190.5201 190.4061 -0.1140 2.3758 2.3746 -0.0012 2.2919 2.2919 0.0000 -32.1970 -32.1970 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try19-opt2.gromacs0 188.0486 157.4820 -30.5666 2.3751 2.3980 0.0229 2.2915 2.3347 0.0432 -32.1970 -32.1970 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try2-opt2 152.2048 160.8050 8.6002 2.4093 2.4140 0.0047 2.3187 2.3187 0.0000 -35.2273 -35.2273 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try2-opt2.gromacs0 154.6212 157.3265 2.7053 2.4089 2.4116 0.0027 2.3186 2.3186 0.0000 -35.2273 -35.2273 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try20-opt2.gromacs0 178.9206 187.4411 8.5205 2.3743 2.3760 0.0017 2.2963 2.2963 0.0000 -32.5758 -32.5758 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try21-opt2 189.3230 187.6075 -1.7155 2.3868 2.3929 0.0061 2.3258 2.3258 0.0000 -28.7879 -28.7879 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try21-opt2.gromacs0 191.5634 193.2335 1.6701 2.3864 2.3824 -0.0040 2.3254 2.3254 0.0000 -29.1667 -29.1667 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try22-opt2 165.6996 172.5175 6.8179 2.4991 2.4983 -0.0008 2.4212 2.4212 0.0000 -31.4394 -31.4394 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try22-opt2.gromacs0 163.2768 168.2791 5.0023 2.4991 2.5011 0.0020 2.4217 2.4217 0.0000 -31.8182 -31.8182 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try23-opt2 148.0977 152.9867 4.8890 2.3841 2.3814 -0.0027 2.3144 2.3144 0.0000 -34.4697 -34.4697 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try23-opt2.gromacs0 147.4863 150.6096 3.1233 2.3836 2.3820 -0.0016 2.3144 2.3144 0.0000 -34.4697 -34.4697 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try24-opt2 150.9273 142.0969 -8.8304 2.2843 2.2888 0.0045 2.1999 2.1999 0.0000 -31.8182 -31.8182 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try24-opt2.gromacs0 155.4929 146.7276 -8.7653 2.2839 2.2900 0.0061 2.1997 2.1997 0.0000 -31.8182 -31.8182 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try25-opt2 185.1913 189.9543 4.7630 2.3993 2.4097 0.0104 2.3419 2.3419 0.0000 -32.1970 -32.1970 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try25-opt2.gromacs0 185.5088 188.7228 3.2140 2.3992 2.4106 0.0114 2.3417 2.3417 0.0000 -32.1970 -32.1970 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try26-opt2 184.4308 186.8393 2.4085 2.3994 2.4108 0.0114 2.3419 2.3419 0.0000 -32.1970 -32.1970 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try26-opt2.gromacs0 183.0714 185.1874 2.1160 2.3995 2.4075 0.0080 2.3420 2.3420 0.0000 -32.9545 -32.9545 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try27-opt2 148.5969 145.9227 -2.6742 2.3512 2.3565 0.0053 2.2681 2.2681 0.0000 -31.8182 -31.8182 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try27-opt2.gromacs0 147.2391 144.3693 -2.8698 2.3503 2.3514 0.0011 2.2681 2.2681 0.0000 -31.4394 -31.4394 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try28-opt2 147.4187 146.6928 -0.7259 2.3477 2.3537 0.0060 2.2620 2.2620 0.0000 -31.8182 -31.8182 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try28-opt2.gromacs0 147.0627 146.5823 -0.4804 2.3476 2.3503 0.0027 2.2623 2.2623 0.0000 -30.6818 -30.6818 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try3-opt2 150.7779 149.6998 -1.0781 2.3526 2.3622 0.0096 2.2744 2.2744 0.0000 -31.0606 -31.0606 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try3-opt2.gromacs0 149.2525 147.0518 -2.2007 2.3523 2.3540 0.0017 2.2750 2.2750 0.0000 -31.0606 -31.0606 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try4-opt2 140.0271 139.3175 -0.7096 2.3345 2.3457 0.0112 2.2632 2.2632 0.0000 -38.2576 -38.2576 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try4-opt2.gromacs0 133.7410 135.9074 2.1664 2.3343 2.3363 0.0020 2.2626 2.2626 0.0000 -37.8788 -37.8788 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try5-opt2 168.9188 170.0993 1.1805 2.2483 2.2369 -0.0114 2.1345 2.1345 0.0000 -33.3333 -33.3333 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try5-opt2.gromacs0 168.8287 170.0317 1.2030 2.2474 2.2356 -0.0118 2.1350 2.1350 0.0000 -34.0909 -34.0909 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try6-opt2 230.9912 227.4838 -3.5074 2.4933 2.4876 -0.0057 2.3647 2.3647 0.0000 -25.3788 -25.3788 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try6-opt2.gromacs0 236.8218 234.6914 -2.1304 2.4932 2.4895 -0.0037 2.3647 2.3647 0.0000 -25.0000 -25.0000 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try7-opt2 150.8658 152.1207 1.2549 2.3553 2.3554 0.0001 2.2650 2.2650 0.0000 -31.0606 -31.0606 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try7-opt2.gromacs0 143.7650 144.5081 0.7431 2.3546 2.3537 -0.0009 2.2649 2.2649 0.0000 -31.4394 -31.4394 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try8-opt2 140.5332 137.9845 -2.5487 2.3194 2.3294 0.0100 2.2516 2.2516 0.0000 -38.2576 -38.2576 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try8-opt2.gromacs0 137.9534 137.5083 -0.4451 2.3190 2.3265 0.0075 2.2511 2.2511 0.0000 -37.8788 -37.8788 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try9-opt2 218.5600 219.0740 0.5140 2.6658 2.6687 0.0029 2.6093 2.6093 0.0000 -21.5909 -21.5909 0.0000 0.0000 0.0000 0.0000 T0358 T0358.try9-opt2.gromacs0 221.7375 220.2228 -1.5147 2.6659 2.6648 -0.0011 2.6095 2.6095 0.0000 -21.9697 -21.9697 0.0000 0.0000 0.0000 0.0000 T0359 T0359.try1-opt2 -209.7904 -209.4366 0.3538 1.1308 1.1415 0.0107 0.9401 0.9401 0.0000 -82.2581 -82.2581 0.0000 0.0000 0.0000 0.0000 T0359 T0359.try1-opt2.gromacs0 -208.7683 -206.6029 2.1654 1.1340 1.1477 0.0137 0.9407 0.9407 0.0000 -81.9892 -81.9892 0.0000 0.0000 0.0000 0.0000 T0359 T0359.try2-opt2 -203.5192 -207.4245 -3.9053 1.1222 1.1301 0.0079 0.9301 0.9301 0.0000 -82.2581 -82.2581 0.0000 0.0000 0.0000 0.0000 T0359 T0359.try2-opt2.gromacs0 -201.6881 -205.3518 -3.6637 1.1225 1.1338 0.0113 0.9300 0.9300 0.0000 -81.7204 -81.7204 0.0000 0.0000 0.0000 0.0000 T0359 T0359.try3-opt2 -201.6502 -206.7604 -5.1102 1.1413 1.1351 -0.0062 0.9297 0.9297 0.0000 -82.2581 -82.2581 0.0000 0.0000 0.0000 0.0000 T0359 T0359.try3-opt2.gromacs0 -199.7053 -205.1343 -5.4290 1.1400 1.1184 -0.0216 0.9281 0.9281 0.0000 -82.2581 -82.2581 0.0000 0.0000 0.0000 0.0000 T0359 T0359.try4-opt2 -199.4056 -205.7963 -6.3907 1.1418 1.1502 0.0084 0.9543 0.9543 0.0000 -81.9892 -81.9892 0.0000 0.0000 0.0000 0.0000 T0359 T0359.try4-opt2.gromacs0 -197.1382 -204.3403 -7.2021 1.1410 1.1498 0.0088 0.9545 0.9545 0.0000 -81.7204 -81.7204 0.0000 0.0000 0.0000 0.0000 T0359 T0359.try5-opt2 -201.6121 -209.6206 -8.0085 1.1517 1.1367 -0.0150 0.9578 0.9578 0.0000 -81.7204 -81.7204 0.0000 0.0000 0.0000 0.0000 T0359 T0359.try5-opt2.gromacs0 -200.4429 -207.5259 -7.0830 1.1522 1.1484 -0.0038 0.9581 0.9581 0.0000 -81.7204 -81.7204 0.0000 0.0000 0.0000 0.0000 T0359 T0359.try5-opt2.gromacs1 -147.7057 -169.8965 -22.1908 1.2814 1.2842 0.0028 1.1122 1.1122 0.0000 -72.3118 -72.3118 0.0000 0.0000 0.0000 0.0000 T0359 T0359.try6-opt2 -185.4901 -190.2047 -4.7146 1.2939 1.2878 -0.0061 1.1409 1.1409 0.0000 -78.2258 -78.2258 0.0000 0.0000 0.0000 0.0000 T0359 T0359.try6-opt2.gromacs0 -188.6323 -194.9286 -6.2963 1.2951 1.2914 -0.0037 1.1412 1.1412 0.0000 -77.9570 -77.9570 0.0000 0.0000 0.0000 0.0000 T0359 T0359.try7-opt2 -169.5442 -169.0384 0.5058 1.2826 1.2721 -0.0105 1.1152 1.1152 0.0000 -72.8495 -72.8495 0.0000 0.0000 0.0000 0.0000 T0359 T0359.try7-opt2.gromacs0 -168.5547 -165.9575 2.5972 1.2859 1.2971 0.0112 1.1169 1.1169 0.0000 -72.5806 -72.5806 0.0000 0.0000 0.0000 0.0000 T0359 T0359.try8-opt2 -173.2810 -179.1317 -5.8507 1.3658 1.3638 -0.0020 1.2616 1.2616 0.0000 -76.6129 -76.6129 0.0000 0.0000 0.0000 0.0000 T0359 T0359.try8-opt2.gromacs0 -173.5034 -169.3864 4.1170 1.3666 1.3655 -0.0011 1.2629 1.2629 0.0000 -76.8817 -76.8817 0.0000 0.0000 0.0000 0.0000 T0359 T0359.try9-opt2 -166.9211 -172.3447 -5.4236 1.3130 1.3273 0.0143 1.1698 1.1698 0.0000 -72.8495 -72.8495 0.0000 0.0000 0.0000 0.0000 T0359 T0359.try9-opt2.gromacs0 -162.5747 -167.4157 -4.8410 1.3147 1.3191 0.0044 1.1704 1.1704 0.0000 -72.8495 -72.8495 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try1-opt2 208.9149 210.4802 1.5653 3.0595 3.0592 -0.0003 3.0471 3.0471 0.0000 -16.1585 -16.1585 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try1-opt2.gromacs0 208.3026 211.2722 2.9696 3.0595 3.0586 -0.0009 3.0470 3.0470 0.0000 -16.1585 -16.1585 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try10-opt2 233.8141 234.5414 0.7273 3.0113 3.0113 0.0000 3.0049 3.0049 0.0000 -14.7866 -14.7866 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try10-opt2.gromacs0 235.3337 232.9997 -2.3340 3.0114 3.0063 -0.0051 3.0050 3.0050 0.0000 -14.9390 -14.9390 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try11-opt2 196.8112 192.5204 -4.2908 2.9727 2.9735 0.0008 2.9582 2.9582 0.0000 -15.2439 -15.2439 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try11-opt2.gromacs0 197.3714 191.5586 -5.8128 2.9728 2.9733 0.0005 2.9582 2.9582 0.0000 -15.5488 -15.5488 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try12-opt2 210.1083 210.4597 0.3514 2.9127 2.9158 0.0031 2.8878 2.8878 0.0000 -15.8537 -15.8537 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try12-opt2.gromacs0 212.4158 211.8095 -0.6063 2.9129 2.9182 0.0053 2.8879 2.8879 0.0000 -15.7012 -15.7012 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try13-opt2 221.2052 217.9145 -3.2907 2.9102 2.9119 0.0017 2.8663 2.8663 0.0000 -14.6341 -14.6341 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try13-opt2.gromacs0 222.3547 220.2183 -2.1364 2.9104 2.9119 0.0015 2.8668 2.8668 0.0000 -14.4817 -14.4817 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try14-opt2 212.2417 210.7203 -1.5214 2.9081 2.9091 0.0010 2.8666 2.8666 0.0000 -16.4634 -16.4634 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try14-opt2.gromacs0 209.3466 208.3316 -1.0150 2.9084 2.9107 0.0023 2.8670 2.8670 0.0000 -16.4634 -16.4634 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try15-opt2 194.6033 194.3661 -0.2372 3.0022 3.0044 0.0022 2.9888 2.9888 0.0000 -14.7866 -14.7866 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try15-opt2.gromacs0 194.0680 193.2636 -0.8044 3.0024 3.0033 0.0009 2.9890 2.9890 0.0000 -14.7866 -14.7866 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try16-opt2 177.9076 181.9131 4.0055 3.0135 3.0175 0.0040 2.9756 2.9756 0.0000 -15.3963 -15.3963 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try16-opt2.gromacs0 178.6710 181.2940 2.6230 3.0134 3.0178 0.0044 2.9757 2.9757 0.0000 -14.7866 -14.7866 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try17-opt2 212.8994 210.6712 -2.2282 3.0641 3.0677 0.0036 3.0416 3.0416 0.0000 -14.9390 -14.9390 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try17-opt2.gromacs0 211.3178 209.2742 -2.0436 3.0641 3.0678 0.0037 3.0416 3.0416 0.0000 -14.9390 -14.9390 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try18-opt2 202.2851 199.8332 -2.4519 2.9757 2.9728 -0.0029 2.9452 2.9452 0.0000 -15.2439 -15.2439 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try18-opt2.gromacs0 202.7749 201.4055 -1.3694 2.9758 2.9718 -0.0040 2.9453 2.9453 0.0000 -15.3963 -15.3963 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try19-opt2 184.7559 185.7385 0.9826 2.9358 2.9362 0.0004 2.9137 2.9137 0.0000 -15.0915 -15.0915 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try19-opt2.gromacs0 186.7214 187.3693 0.6479 2.9359 2.9369 0.0010 2.9136 2.9136 0.0000 -15.0915 -15.0915 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try2-opt2 211.9334 213.6631 1.7297 2.8473 2.8549 0.0076 2.8251 2.8251 0.0000 -14.1768 -14.1768 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try2-opt2.gromacs0 213.8473 212.4222 -1.4251 2.8473 2.8523 0.0050 2.8253 2.8253 0.0000 -14.1768 -14.1768 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try20-opt2 199.6060 196.8674 -2.7386 3.0223 3.0266 0.0043 2.9992 2.9992 0.0000 -14.6341 -14.6341 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try20-opt2.gromacs0 199.3915 197.6308 -1.7607 3.0222 3.0249 0.0027 2.9992 2.9992 0.0000 -14.3293 -14.3293 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try3-opt2 216.0473 215.1530 -0.8943 2.9587 2.9641 0.0054 2.9305 2.9305 0.0000 -15.3963 -15.3963 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try3-opt2.gromacs0 214.7823 215.5392 0.7569 2.9585 2.9630 0.0045 2.9302 2.9302 0.0000 -15.2439 -15.2439 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try4-opt2 215.9642 215.6376 -0.3266 2.9592 2.9633 0.0041 2.9304 2.9304 0.0000 -15.3963 -15.3963 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try4-opt2.gromacs0 215.0702 214.4880 -0.5822 2.9592 2.9635 0.0043 2.9302 2.9302 0.0000 -15.2439 -15.2439 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try5-opt2 214.3218 213.0267 -1.2951 2.8484 2.8534 0.0050 2.8253 2.8253 0.0000 -14.1768 -14.1768 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try5-opt2.gromacs0 215.2721 215.9695 0.6974 2.8482 2.8544 0.0062 2.8254 2.8254 0.0000 -14.1768 -14.1768 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try6-opt2 204.1157 203.3730 -0.7427 2.9749 2.9743 -0.0006 2.9446 2.9446 0.0000 -15.7012 -15.7012 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try6-opt2.gromacs0 203.6437 201.3777 -2.2660 2.9748 2.9742 -0.0006 2.9445 2.9445 0.0000 -15.5488 -15.5488 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try7-opt2 220.8810 219.8082 -1.0728 3.1079 3.1063 -0.0016 3.0939 3.0939 0.0000 -14.7866 -14.7866 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try7-opt2.gromacs0 222.2007 220.7719 -1.4288 3.1076 3.1064 -0.0012 3.0937 3.0937 0.0000 -14.7866 -14.7866 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try8-opt2 130.6753 132.2854 1.6101 2.6507 2.6524 0.0017 2.6221 2.6221 0.0000 -30.3354 -30.3354 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try8-opt2.gromacs0 132.6291 132.9148 0.2857 2.6509 2.6472 -0.0037 2.6223 2.6223 0.0000 -30.4878 -30.4878 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try9-opt2 210.3053 208.0269 -2.2784 2.9089 2.9100 0.0011 2.8663 2.8663 0.0000 -16.4634 -16.4634 0.0000 0.0000 0.0000 0.0000 T0361 T0361.try9-opt2.gromacs0 212.3302 212.0003 -0.3299 2.9092 2.9088 -0.0004 2.8668 2.8668 0.0000 -16.4634 -16.4634 0.0000 0.0000 0.0000 0.0000 T0362 T0362.try1-opt2 -115.6364 -119.3886 -3.7522 1.4890 1.4709 -0.0181 1.2531 1.2531 0.0000 -68.4028 -68.4028 0.0000 0.0000 0.0000 0.0000 T0362 T0362.try1-opt2.gromacs0 -119.1651 -122.2103 -3.0452 1.4877 1.4771 -0.0106 1.2529 1.2529 0.0000 -68.7500 -68.7500 0.0000 0.0000 0.0000 0.0000 T0362 T0362.try2-opt2 -140.4430 -137.3580 3.0850 1.4225 1.4307 0.0082 1.2586 1.2586 0.0000 -69.9653 -69.9653 0.0000 0.0000 0.0000 0.0000 T0362 T0362.try2-opt2.gromacs0 -139.0320 -138.6265 0.4055 1.4220 1.4313 0.0093 1.2592 1.2592 0.0000 -70.1389 -70.1389 0.0000 0.0000 0.0000 0.0000 T0362 dimer//try10-opt2 293.6442 292.2647 -1.3795 2.7840 2.7798 -0.0042 2.7268 2.7268 0.0000 -11.8056 -11.8056 0.0000 0.0000 0.0000 0.0000 T0362 dimer//try10-opt2.unpack.gromacs0 297.7204 296.9071 -0.8133 2.7842 2.7818 -0.0024 2.7275 2.7275 0.0000 -11.6319 -11.6319 0.0000 0.0000 0.0000 0.0000 T0362 dimer//try11-opt2 315.6088 315.8471 0.2383 2.8190 2.8196 0.0006 2.7732 2.7732 0.0000 -10.2431 -10.2431 0.0000 0.0000 0.0000 0.0000 T0362 dimer//try11-opt2.unpack.gromacs0 315.4569 320.0525 4.5956 2.8193 2.8197 0.0004 2.7738 2.7738 0.0000 -10.0694 -10.0694 0.0000 0.0000 0.0000 0.0000 T0362 dimer//try12-opt2 -138.6054 -139.3310 -0.7256 1.4266 1.4291 0.0025 1.2716 1.2716 0.0000 -69.9653 -69.9653 0.0000 0.0000 0.0000 0.0000 T0362 dimer//try12-opt2.unpack.gromacs0 -139.0648 -142.5125 -3.4477 1.4256 1.4331 0.0075 1.2708 1.2708 0.0000 -70.6597 -70.6597 0.0000 0.0000 0.0000 0.0000 T0362 dimer//try13-opt2 -142.9856 -143.3545 -0.3689 1.4193 1.4296 0.0103 1.2631 1.2631 0.0000 -70.1389 -70.1389 0.0000 0.0000 0.0000 0.0000 T0362 dimer//try13-opt2.unpack.gromacs0 -141.0067 -143.2792 -2.2725 1.4181 1.4230 0.0049 1.2631 1.2631 0.0000 -71.0069 -71.0069 0.0000 0.0000 0.0000 0.0000 T0362 dimer//try14-opt2 -139.0299 -143.6720 -4.6421 1.4175 1.4289 0.0114 1.2704 1.2704 0.0000 -69.7917 -69.7917 0.0000 0.0000 0.0000 0.0000 T0362 dimer//try14-opt2.unpack.gromacs0 -138.4468 -140.9920 -2.5452 1.4165 1.4286 0.0121 1.2698 1.2698 0.0000 -70.6597 -70.6597 0.0000 0.0000 0.0000 0.0000 T0362 dimer//try15-opt2 -138.1003 -143.2827 -5.1824 1.4161 1.4137 -0.0024 1.2581 1.2581 0.0000 -69.9653 -69.9653 0.0000 0.0000 0.0000 0.0000 T0362 dimer//try15-opt2.unpack.gromacs0 -136.1152 -139.6927 -3.5775 1.4151 1.4221 0.0070 1.2588 1.2588 0.0000 -70.1389 -70.1389 0.0000 0.0000 0.0000 0.0000 T0362 dimer//try16-opt2 -137.3657 -138.5094 -1.1437 1.4333 1.4257 -0.0076 1.2771 1.2771 0.0000 -70.1389 -70.1389 0.0000 0.0000 0.0000 0.0000 T0362 dimer//try16-opt2.unpack.gromacs0 -139.0326 -136.5197 2.5129 1.4330 1.4234 -0.0096 1.2774 1.2774 0.0000 -70.1389 -70.1389 0.0000 0.0000 0.0000 0.0000 T0362 dimer//try17-opt2 -187.9864 -187.9620 0.0244 1.1681 1.1602 -0.0079 0.8159 0.8159 0.0000 -79.6875 -79.6875 0.0000 0.0000 0.0000 0.0000 T0362 dimer//try17-opt2.unpack.gromacs0 -180.8739 -176.8184 4.0555 1.1675 1.1561 -0.0114 0.8182 0.8182 0.0000 -79.6875 -79.6875 0.0000 0.0000 0.0000 0.0000 T0362 dimer//try18-opt2 -183.2510 -187.5262 -4.2752 1.1715 1.1660 -0.0055 0.8160 0.8160 0.0000 -78.8194 -78.8194 0.0000 0.0000 0.0000 0.0000 T0362 dimer//try18-opt2.unpack.gromacs0 -181.5654 -180.7058 0.8596 1.1703 1.1627 -0.0076 0.8165 0.8165 0.0000 -78.9931 -78.9931 0.0000 0.0000 0.0000 0.0000 T0362 dimer//try19-opt2 -183.5579 -185.8151 -2.2572 1.1660 1.1621 -0.0039 0.8211 0.8211 0.0000 -78.6458 -78.6458 0.0000 0.0000 0.0000 0.0000 T0362 dimer//try19-opt2.unpack.gromacs0 -181.4876 -179.3963 2.0913 1.1646 1.1617 -0.0029 0.8213 0.8213 0.0000 -79.1667 -79.1667 0.0000 0.0000 0.0000 0.0000 T0362 dimer//try20-opt2 -175.7230 -175.6381 0.0849 1.1844 1.1763 -0.0081 0.8654 0.8654 0.0000 -77.6042 -77.6042 0.0000 0.0000 0.0000 0.0000 T0362 dimer//try20-opt2.unpack.gromacs0 -174.7787 -178.4979 -3.7192 1.1843 1.1649 -0.0194 0.8647 0.8647 0.0000 -77.6042 -77.6042 0.0000 0.0000 0.0000 0.0000 T0362 dimer//try21-opt2 -182.5263 -183.9663 -1.4400 1.1689 1.1679 -0.0010 0.8522 0.8522 0.0000 -76.9097 -76.9097 0.0000 0.0000 0.0000 0.0000 T0362 dimer//try21-opt2.unpack.gromacs0 -177.1512 -176.4910 0.6602 1.1666 1.1641 -0.0025 0.8508 0.8508 0.0000 -76.9097 -76.9097 0.0000 0.0000 0.0000 0.0000 T0362 dimer//try22-opt2 -177.2676 -178.6011 -1.3335 1.1587 1.1700 0.0113 0.8456 0.8456 0.0000 -77.0833 -77.0833 0.0000 0.0000 0.0000 0.0000 T0362 dimer//try22-opt2.unpack.gromacs0 -176.4289 -180.3165 -3.8876 1.1574 1.1550 -0.0024 0.8451 0.8451 0.0000 -77.0833 -77.0833 0.0000 0.0000 0.0000 0.0000 T0362 dimer//try7-opt2 175.3901 177.1402 1.7501 3.1236 3.1222 -0.0014 3.1061 3.1061 0.0000 -34.2014 -34.2014 0.0000 0.0000 0.0000 0.0000 T0362 dimer//try9-opt2 306.7015 309.2634 2.5619 2.9066 2.9039 -0.0027 2.8688 2.8688 0.0000 -10.5903 -10.5903 0.0000 0.0000 0.0000 0.0000 T0362 dimer//try9-opt2.unpack.gromacs0 306.0082 309.9939 3.9857 2.9067 2.9106 0.0039 2.8692 2.8692 0.0000 -10.4167 -10.4167 0.0000 0.0000 0.0000 0.0000 T0362 tr362 -178.7597 -181.8731 -3.1134 1.1719 1.1652 -0.0067 0.8242 0.8242 0.0000 -78.6458 -78.6458 0.0000 0.0000 0.0000 0.0000 T0362 tr362.gromacs0 -175.5128 -174.5281 0.9847 1.1711 1.1655 -0.0056 0.8238 0.8238 0.0000 -78.9931 -78.9931 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try1-opt2 86.8180 87.7075 0.8895 2.3598 2.3554 -0.0044 2.3110 2.3110 0.0000 -47.7273 -47.7273 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try1-opt2.gromacs0 80.4610 82.0456 1.5846 2.3598 2.3575 -0.0023 2.3118 2.3118 0.0000 -47.7273 -47.7273 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try10-opt2 75.9180 75.7666 -0.1514 2.3574 2.3493 -0.0081 2.3048 2.3048 0.0000 -45.4545 -45.4545 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try10-opt2.gromacs0 75.0393 70.3183 -4.7210 2.3576 2.3532 -0.0044 2.3045 2.3045 0.0000 -45.4545 -45.4545 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try11-opt2 88.1468 91.9672 3.8204 2.3556 2.3573 0.0017 2.3121 2.3112 -0.0009 -48.3766 -48.3766 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try11-opt2.gromacs0 83.0841 81.9469 -1.1372 2.3556 2.3534 -0.0022 2.3123 2.3123 0.0000 -48.3766 -48.3766 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try12-opt2 274.6900 273.5659 -1.1241 2.7228 2.7233 0.0005 2.6632 2.6632 0.0000 -21.4286 -21.4286 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try12-opt2.gromacs0 272.1974 278.4273 6.2299 2.7229 2.7267 0.0038 2.6634 2.6634 0.0000 -21.1039 -21.1039 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try13-opt2 88.7986 94.6113 5.8127 2.3558 2.3591 0.0033 2.3120 2.3120 0.0000 -48.3766 -48.3766 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try13-opt2.gromacs0 83.0881 82.5203 -0.5678 2.3558 2.3484 -0.0074 2.3128 2.3128 0.0000 -48.3766 -48.3766 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try14-opt2 93.1383 87.6375 -5.5008 2.3518 2.3559 0.0041 2.3121 2.3121 0.0000 -48.3766 -48.3766 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try14-opt2.gromacs0 88.9736 91.0051 2.0315 2.3525 2.3519 -0.0006 2.3123 2.3123 0.0000 -48.3766 -48.3766 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try15-opt2 271.8764 276.2237 4.3473 2.7268 2.7298 0.0030 2.6654 2.6654 0.0000 -21.4286 -21.4286 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try15-opt2.gromacs0 272.5831 271.4817 -1.1014 2.7267 2.7252 -0.0015 2.6654 2.6654 0.0000 -21.4286 -21.4286 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try16-opt2 75.2071 73.9234 -1.2837 2.3575 2.3574 -0.0001 2.3048 2.3048 0.0000 -45.4545 -45.4545 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try16-opt2.gromacs0 69.9310 64.7187 -5.2123 2.3573 2.3563 -0.0010 2.3049 2.3049 0.0000 -45.7792 -45.7792 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try17-opt2 79.6106 81.1511 1.5405 2.3586 2.3540 -0.0046 2.3115 2.3115 0.0000 -47.7273 -47.7273 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try17-opt2.gromacs0 75.7828 75.3147 -0.4681 2.3584 2.3534 -0.0050 2.3113 2.3113 0.0000 -48.0519 -48.0519 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try18-opt2 78.0449 78.1472 0.1023 2.3532 2.3528 -0.0004 2.3128 2.3128 0.0000 -47.4026 -47.4026 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try18-opt2.gromacs0 77.0595 74.4468 -2.6127 2.3532 2.3526 -0.0006 2.3128 2.3128 0.0000 -47.7273 -47.7273 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try2-opt2 169.1074 171.3878 2.2804 2.3728 2.3764 0.0036 2.3116 2.3116 0.0000 -34.7403 -34.7403 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try2-opt2.gromacs0 168.9755 168.7133 -0.2622 2.3738 2.3715 -0.0023 2.3124 2.3124 0.0000 -35.3896 -35.3896 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try3-opt2 167.7430 164.4658 -3.2772 2.3799 2.3820 0.0021 2.3127 2.3127 0.0000 -34.0909 -34.0909 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try3-opt2.gromacs0 177.1460 176.8551 -0.2909 2.3795 2.3796 0.0001 2.3126 2.3126 0.0000 -34.0909 -34.0909 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try4-opt2 80.3692 74.4876 -5.8816 2.3555 2.3503 -0.0052 2.3025 2.3025 0.0000 -44.8052 -44.8052 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try4-opt2.gromacs0 70.0103 70.8122 0.8019 2.3555 2.3542 -0.0013 2.3030 2.3030 0.0000 -45.1299 -45.1299 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try5-opt2 78.2805 76.0565 -2.2240 2.3557 2.3556 -0.0001 2.3031 2.3031 0.0000 -45.4545 -45.4545 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try5-opt2.gromacs0 78.5449 76.5925 -1.9524 2.3560 2.3553 -0.0007 2.3033 2.3033 0.0000 -45.7792 -45.7792 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try6-opt2 81.8679 83.7903 1.9224 2.3588 2.3554 -0.0034 2.3119 2.3119 0.0000 -48.0519 -48.0519 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try6-opt2.gromacs0 80.1214 77.9940 -2.1274 2.3584 2.3520 -0.0064 2.3117 2.3117 0.0000 -48.0519 -48.0519 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try7-opt2 75.8447 74.8045 -1.0402 2.3574 2.3571 -0.0003 2.3049 2.3049 0.0000 -45.4545 -45.4545 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try7-opt2.gromacs0 71.6683 72.8480 1.1797 2.3579 2.3571 -0.0008 2.3046 2.3046 0.0000 -45.4545 -45.4545 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try8-opt2 68.3668 66.3305 -2.0363 2.3894 2.3922 0.0028 2.3350 2.3350 0.0000 -47.0779 -47.0779 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try8-opt2.gromacs0 64.1820 63.6612 -0.5208 2.3895 2.3913 0.0018 2.3355 2.3355 0.0000 -47.4026 -47.4026 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try9-opt2 90.8122 84.0386 -6.7736 2.3616 2.3613 -0.0003 2.3155 2.3155 0.0000 -43.8312 -43.8312 0.0000 0.0000 0.0000 0.0000 T0363 T0363.try9-opt2.gromacs0 92.8571 92.0562 -0.8009 2.3619 2.3617 -0.0002 2.3162 2.3162 0.0000 -44.1558 -44.1558 0.0000 0.0000 0.0000 0.0000 T0364 T0364.try1-opt2 -71.4197 -73.5948 -2.1751 1.8080 1.8062 -0.0018 1.7547 1.7547 0.0000 -66.9935 -66.9935 0.0000 0.0000 0.0000 0.0000 T0364 T0364.try1-opt2.gromacs0 -68.3222 -71.1790 -2.8568 1.8070 1.8091 0.0021 1.7550 1.7550 0.0000 -67.3203 -67.3203 0.0000 0.0000 0.0000 0.0000 T0364 T0364.try2-opt2 -52.6706 -55.9308 -3.2602 1.9021 1.8982 -0.0039 1.8747 1.8747 0.0000 -67.9739 -67.9739 0.0000 0.0000 0.0000 0.0000 T0364 T0364.try2-opt2.gromacs0 -52.9474 -58.7707 -5.8233 1.9006 1.9008 0.0002 1.8740 1.8740 0.0000 -68.3007 -68.3007 0.0000 0.0000 0.0000 0.0000 T0364 T0364.try3-opt2 -28.4470 -32.2568 -3.8098 2.3492 2.3522 0.0030 2.3511 2.3511 0.0000 -67.9739 -67.9739 0.0000 0.0000 0.0000 0.0000 T0364 T0364.try3-opt2.gromacs0 -29.3669 -33.3444 -3.9775 2.3496 2.3521 0.0025 2.3517 2.3517 0.0000 -68.4641 -68.4641 0.0000 0.0000 0.0000 0.0000 T0364 T0364.try4-opt2 -26.0116 -29.8236 -3.8120 2.3367 2.3382 0.0015 2.3624 2.3624 0.0000 -66.0131 -66.0131 0.0000 0.0000 0.0000 0.0000 T0364 T0364.try4-opt2.gromacs0 -25.8536 -28.8419 -2.9883 2.3370 2.3396 0.0026 2.3623 2.3623 0.0000 -67.4837 -67.4837 0.0000 0.0000 0.0000 0.0000 T0364 T0364.try5-opt2 -53.5943 -55.8690 -2.2747 1.9064 1.9047 -0.0017 1.8771 1.8771 0.0000 -67.8105 -67.8105 0.0000 0.0000 0.0000 0.0000 T0364 T0364.try5-opt2.gromacs0 -50.6582 -54.6902 -4.0320 1.9049 1.9032 -0.0017 1.8770 1.8770 0.0000 -67.1569 -67.1569 0.0000 0.0000 0.0000 0.0000 T0364 T0364.try6-opt2 -27.9023 -31.1926 -3.2903 2.3312 2.3330 0.0018 2.3573 2.3573 0.0000 -66.6667 -66.6667 0.0000 0.0000 0.0000 0.0000 T0364 T0364.try6-opt2.gromacs0 -25.3652 -27.0780 -1.7128 2.3315 2.3319 0.0004 2.3571 2.3571 0.0000 -66.8301 -66.8301 0.0000 0.0000 0.0000 0.0000 T0364 T0364.try7-opt2 -38.9384 -37.1517 1.7867 2.1446 2.1463 0.0017 2.1209 2.1209 0.0000 -68.3007 -68.3007 0.0000 0.0000 0.0000 0.0000 T0364 T0364.try7-opt2.gromacs0 -39.8714 -40.9261 -1.0547 2.1450 2.1482 0.0032 2.1210 2.1210 0.0000 -67.9739 -67.9739 0.0000 0.0000 0.0000 0.0000 T0364 dimer//try1-opt2 363.3437 363.4043 0.0606 3.1595 3.1602 0.0007 3.1423 3.1423 0.0000 -7.1895 -7.1895 0.0000 0.0000 0.0000 0.0000 T0364 dimer//try1-opt2.unpack.gromacs0 358.1227 357.9790 -0.1437 3.1598 3.1598 0.0000 3.1428 3.1428 0.0000 -7.1895 -7.1895 0.0000 0.0000 0.0000 0.0000 T0364 dimer//try10-opt2 -44.5882 -45.1355 -0.5473 1.9929 1.9963 0.0034 1.9363 1.9363 0.0000 -67.3203 -67.3203 0.0000 0.0000 0.0000 0.0000 T0364 dimer//try10-opt2.unpack.gromacs0 -44.3904 -48.4432 -4.0528 1.9929 1.9942 0.0013 1.9368 1.9368 0.0000 -66.9935 -66.9935 0.0000 0.0000 0.0000 0.0000 T0364 dimer//try11-opt2 2.7550 -1.1054 -3.8604 2.4581 2.4521 -0.0060 2.4288 2.4288 0.0000 -61.2745 -61.2745 0.0000 0.0000 0.0000 0.0000 T0364 dimer//try11-opt2.unpack.gromacs0 3.3711 0.0801 -3.2910 2.4581 2.4583 0.0002 2.4288 2.4288 0.0000 -61.1111 -61.1111 0.0000 0.0000 0.0000 0.0000 T0364 dimer//try12-opt2 -44.6877 -46.9110 -2.2233 1.9670 1.9767 0.0097 1.9181 1.9181 0.0000 -67.1569 -67.1569 0.0000 0.0000 0.0000 0.0000 T0364 dimer//try12-opt2.unpack.gromacs0 -45.8043 -50.2508 -4.4465 1.9668 1.9763 0.0095 1.9184 1.9184 0.0000 -67.4837 -67.4837 0.0000 0.0000 0.0000 0.0000 T0364 dimer//try13-opt2 -61.1045 -63.1631 -2.0586 1.8604 1.8527 -0.0077 1.8218 1.8218 0.0000 -67.8105 -67.8105 0.0000 0.0000 0.0000 0.0000 T0364 dimer//try13-opt2.unpack.gromacs0 -59.8239 -60.7029 -0.8790 1.8601 1.8535 -0.0066 1.8221 1.8221 0.0000 -67.9739 -67.9739 0.0000 0.0000 0.0000 0.0000 T0364 dimer//try14-opt2 -47.4764 -44.6546 2.8218 1.9972 1.9967 -0.0005 1.9385 1.9385 0.0000 -66.3399 -66.3399 0.0000 0.0000 0.0000 0.0000 T0364 dimer//try14-opt2.unpack.gromacs0 -48.4491 -45.9680 2.4811 1.9976 1.9981 0.0005 1.9393 1.9393 0.0000 -67.1569 -67.1569 0.0000 0.0000 0.0000 0.0000 T0364 dimer//try15-opt2 -50.1782 -50.2770 -0.0988 1.9759 1.9811 0.0052 1.9196 1.9196 0.0000 -67.3203 -67.3203 0.0000 0.0000 0.0000 0.0000 T0364 dimer//try15-opt2.unpack.gromacs0 -48.2267 -47.3278 0.8989 1.9758 1.9793 0.0035 1.9199 1.9199 0.0000 -67.8105 -67.8105 0.0000 0.0000 0.0000 0.0000 T0364 dimer//try8-opt2 8.7020 8.3660 -0.3360 2.5425 2.5474 0.0049 2.5136 2.5136 0.0000 -59.8039 -59.8039 0.0000 0.0000 0.0000 0.0000 T0364 dimer//try8-opt2.unpack.gromacs0 12.4726 10.1206 -2.3520 2.5422 2.5447 0.0025 2.5136 2.5136 0.0000 -60.6209 -60.6209 0.0000 0.0000 0.0000 0.0000 T0364 dimer//try9-opt2 -45.9156 -46.8560 -0.9404 1.9799 1.9942 0.0143 1.9293 1.9293 0.0000 -67.1569 -67.1569 0.0000 0.0000 0.0000 0.0000 T0364 dimer//try9-opt2.unpack.gromacs0 -43.8428 -46.5304 -2.6876 1.9798 1.9832 0.0034 1.9297 1.9297 0.0000 -66.3399 -66.3399 0.0000 0.0000 0.0000 0.0000 T0366 T0366.try1-opt2 -206.1743 -200.1735 6.0008 1.0594 1.0478 -0.0116 0.8682 0.8682 0.0000 -85.0543 -85.0543 0.0000 0.0000 0.0000 0.0000 T0366 T0366.try1-opt2.gromacs0 -210.5351 -204.9102 5.6249 1.0586 1.0405 -0.0181 0.8688 0.8688 0.0000 -84.7826 -84.7826 0.0000 0.0000 0.0000 0.0000 T0366 T0366.try2-opt2 -205.6675 -212.5891 -6.9216 1.0917 1.0766 -0.0151 0.9283 0.9283 0.0000 -83.9674 -83.9674 0.0000 0.0000 0.0000 0.0000 T0366 T0366.try2-opt2.gromacs0 -207.0596 -214.4745 -7.4149 1.0918 1.0827 -0.0091 0.9297 0.9297 0.0000 -84.2391 -84.2391 0.0000 0.0000 0.0000 0.0000 T0366 T0366.try3-opt2 -202.6092 -202.3099 0.2993 1.0528 1.0404 -0.0124 0.8680 0.8680 0.0000 -84.2391 -84.2391 0.0000 0.0000 0.0000 0.0000 T0366 T0366.try3-opt2.gromacs0 -202.6645 -198.4629 4.2016 1.0520 1.0345 -0.0175 0.8685 0.8685 0.0000 -84.5109 -84.5109 0.0000 0.0000 0.0000 0.0000 T0366 T0366.try4-opt2 -213.6034 -210.0699 3.5335 1.0796 1.0981 0.0185 0.9292 0.9292 0.0000 -84.2391 -84.2391 0.0000 0.0000 0.0000 0.0000 T0366 T0366.try4-opt2.gromacs0 -215.7697 -214.0386 1.7311 1.0799 1.0990 0.0191 0.9300 0.9300 0.0000 -84.2391 -84.2391 0.0000 0.0000 0.0000 0.0000 T0366 dimer//try1-opt2 -203.2532 -204.6338 -1.3806 1.0618 1.0646 0.0028 0.8803 0.8803 0.0000 -84.2391 -84.2391 0.0000 0.0000 0.0000 0.0000 T0366 dimer//try1-opt2.unpack.gromacs0 -208.1716 -210.3407 -2.1691 1.0603 1.0635 0.0032 0.8785 0.8785 0.0000 -84.5109 -84.5109 0.0000 0.0000 0.0000 0.0000 T0366 dimer//try10-opt2 -216.4567 -221.3720 -4.9153 1.0969 1.1018 0.0049 0.9517 0.9517 0.0000 -87.5000 -87.5000 0.0000 0.0000 0.0000 0.0000 T0366 dimer//try10-opt2.unpack.gromacs0 -217.9236 -220.0562 -2.1326 1.0974 1.0926 -0.0048 0.9527 0.9527 0.0000 -87.5000 -87.5000 0.0000 0.0000 0.0000 0.0000 T0366 dimer//try11-opt2 -220.9342 -219.1940 1.7402 1.0396 1.0606 0.0210 0.8293 0.8293 0.0000 -86.9565 -86.9565 0.0000 0.0000 0.0000 0.0000 T0366 dimer//try11-opt2.unpack.gromacs0 -222.5282 -217.0091 5.5191 1.0384 1.0442 0.0058 0.8282 0.8282 0.0000 -86.6848 -86.6848 0.0000 0.0000 0.0000 0.0000 T0366 dimer//try12-opt2 -219.0691 -219.7595 -0.6904 1.0375 1.0496 0.0121 0.8310 0.8310 0.0000 -86.6848 -86.6848 0.0000 0.0000 0.0000 0.0000 T0366 dimer//try12-opt2.unpack.gromacs0 -220.5476 -215.9969 4.5507 1.0370 1.0491 0.0121 0.8302 0.8302 0.0000 -86.9565 -86.9565 0.0000 0.0000 0.0000 0.0000 T0366 dimer//try2-opt2 -206.4436 -200.0600 6.3836 1.0581 1.0658 0.0077 0.8801 0.8801 0.0000 -84.2391 -84.2391 0.0000 0.0000 0.0000 0.0000 T0366 dimer//try2-opt2.unpack.gromacs0 -208.6585 -208.8942 -0.2357 1.0573 1.0601 0.0028 0.8781 0.8781 0.0000 -84.7826 -84.7826 0.0000 0.0000 0.0000 0.0000 T0366 dimer//try3-opt2 -187.9462 -183.7522 4.1940 1.2805 1.2772 -0.0033 1.1521 1.1521 0.0000 -83.4239 -83.4239 0.0000 0.0000 0.0000 0.0000 T0366 dimer//try3-opt2.unpack.gromacs0 -195.1391 -186.0611 9.0780 1.2809 1.2777 -0.0032 1.1536 1.1536 0.0000 -83.1522 -83.1522 0.0000 0.0000 0.0000 0.0000 T0366 dimer//try4-opt2 -169.2141 -169.6804 -0.4663 1.5304 1.5249 -0.0055 1.4875 1.4875 0.0000 -83.1522 -83.1522 0.0000 0.0000 0.0000 0.0000 T0366 dimer//try4-opt2.unpack.gromacs0 -174.8077 -166.4196 8.3881 1.5330 1.5357 0.0027 1.4910 1.4910 0.0000 -82.6087 -82.6087 0.0000 0.0000 0.0000 0.0000 T0366 dimer//try5-opt2 -186.9697 -177.9858 8.9839 1.2784 1.2760 -0.0024 1.1491 1.1491 0.0000 -83.6957 -83.6957 0.0000 0.0000 0.0000 0.0000 T0366 dimer//try5-opt2.unpack.gromacs0 -192.2907 -185.1932 7.0975 1.2788 1.2726 -0.0062 1.1497 1.1497 0.0000 -83.6957 -83.6957 0.0000 0.0000 0.0000 0.0000 T0366 dimer//try6-opt2 -223.0334 -229.1417 -6.1083 0.9164 0.9250 0.0086 0.7318 0.7318 0.0000 -88.5870 -88.5870 0.0000 0.0000 0.0000 0.0000 T0366 dimer//try6-opt2.unpack.gromacs0 -219.3374 -229.1741 -9.8367 0.9121 0.9127 0.0006 0.7312 0.7312 0.0000 -88.5870 -88.5870 0.0000 0.0000 0.0000 0.0000 T0366 dimer//try7-opt2 -220.8066 -224.6012 -3.7946 0.9233 0.9250 0.0017 0.7352 0.7352 0.0000 -87.7717 -87.7717 0.0000 0.0000 0.0000 0.0000 T0366 dimer//try7-opt2.unpack.gromacs0 -223.1008 -230.6185 -7.5177 0.9230 0.9348 0.0118 0.7353 0.7353 0.0000 -88.0435 -88.0435 0.0000 0.0000 0.0000 0.0000 T0366 dimer//try8-opt2 -225.8439 -233.6687 -7.8248 0.9336 0.9452 0.0116 0.7441 0.7441 0.0000 -87.7717 -87.7717 0.0000 0.0000 0.0000 0.0000 T0366 dimer//try8-opt2.unpack.gromacs0 -219.9956 -225.8505 -5.8549 0.9330 0.9278 -0.0052 0.7462 0.7462 0.0000 -87.7717 -87.7717 0.0000 0.0000 0.0000 0.0000 T0366 dimer//try9-opt2 -217.7564 -222.4755 -4.7191 1.0976 1.1005 0.0029 0.9510 0.9510 0.0000 -88.0435 -88.0435 0.0000 0.0000 0.0000 0.0000 T0366 dimer//try9-opt2.unpack.gromacs0 -218.8365 -221.0591 -2.2226 1.0995 1.1015 0.0020 0.9522 0.9522 0.0000 -88.0435 -88.0435 0.0000 0.0000 0.0000 0.0000 T0366 tr366 -196.3701 -210.7975 -14.4274 1.1015 1.0993 -0.0022 0.8752 0.8752 0.0000 -86.4130 -86.4130 0.0000 0.0000 0.0000 0.0000 T0366 tr366.gromacs0 -197.4700 -215.2709 -17.8009 1.1029 1.1050 0.0021 0.8806 0.8806 0.0000 -86.4130 -86.4130 0.0000 0.0000 0.0000 0.0000 T0367 T0367.try1-opt2 -124.8028 -128.4991 -3.6963 1.6303 1.6099 -0.0204 1.4106 1.4106 0.0000 -66.2000 -66.2000 0.0000 0.0000 0.0000 0.0000 T0367 T0367.try1-opt2.gromacs0 -122.3942 -124.9315 -2.5373 1.6295 1.6111 -0.0184 1.4115 1.4115 0.0000 -66.2000 -66.2000 0.0000 0.0000 0.0000 0.0000 T0367 T0367.try10-opt2 -64.9349 -69.3085 -4.3736 1.8346 1.8497 0.0151 1.7345 1.7345 0.0000 -61.2000 -61.2000 0.0000 0.0000 0.0000 0.0000 T0367 T0367.try10-opt2.gromacs0 -61.6866 -66.1013 -4.4147 1.8341 1.8385 0.0044 1.7342 1.7342 0.0000 -60.6000 -60.6000 0.0000 0.0000 0.0000 0.0000 T0367 T0367.try12-opt2 -185.0523 -184.9938 0.0585 1.3213 1.3212 -0.0001 0.9981 0.9981 0.0000 -71.6000 -71.6000 0.0000 0.0000 0.0000 0.0000 T0367 T0367.try12-opt2.gromacs0 -190.5778 -190.0093 0.5685 1.3200 1.3140 -0.0060 0.9978 0.9978 0.0000 -72.2000 -72.2000 0.0000 0.0000 0.0000 0.0000 T0367 T0367.try13-opt2 -146.9180 -148.1739 -1.2559 1.3397 1.3252 -0.0145 1.0528 1.0528 0.0000 -71.2000 -71.2000 0.0000 0.0000 0.0000 0.0000 T0367 T0367.try13-opt2.gromacs0 -146.9688 -149.9251 -2.9563 1.3380 1.3391 0.0011 1.0531 1.0531 0.0000 -70.8000 -70.8000 0.0000 0.0000 0.0000 0.0000 T0367 T0367.try14-opt2 -155.8087 -161.0243 -5.2156 1.3053 1.3104 0.0051 0.9936 0.9936 0.0000 -71.2000 -71.2000 0.0000 0.0000 0.0000 0.0000 T0367 T0367.try14-opt2.gromacs0 -154.5336 -155.1914 -0.6578 1.3037 1.3093 0.0056 0.9935 0.9935 0.0000 -70.8000 -70.8000 0.0000 0.0000 0.0000 0.0000 T0367 T0367.try2-opt2 -122.6199 -127.7250 -5.1051 1.6320 1.6143 -0.0177 1.4113 1.4113 0.0000 -66.6000 -66.6000 0.0000 0.0000 0.0000 0.0000 T0367 T0367.try2-opt2.gromacs0 -121.1218 -122.9032 -1.7814 1.6313 1.6392 0.0079 1.4127 1.4127 0.0000 -66.4000 -66.4000 0.0000 0.0000 0.0000 0.0000 T0367 T0367.try3-opt2 -123.4885 -127.0598 -3.5713 1.6237 1.6118 -0.0119 1.4105 1.4105 0.0000 -66.8000 -66.8000 0.0000 0.0000 0.0000 0.0000 T0367 T0367.try3-opt2.gromacs0 -122.3010 -126.3448 -4.0438 1.6225 1.6263 0.0038 1.4116 1.4116 0.0000 -66.6000 -66.6000 0.0000 0.0000 0.0000 0.0000 T0367 T0367.try4-opt2 -124.8923 -125.4173 -0.5250 1.6288 1.6242 -0.0046 1.4106 1.4106 0.0000 -67.0000 -67.0000 0.0000 0.0000 0.0000 0.0000 T0367 T0367.try4-opt2.gromacs0 -121.9455 -122.5945 -0.6490 1.6278 1.6308 0.0030 1.4114 1.4114 0.0000 -65.6000 -65.6000 0.0000 0.0000 0.0000 0.0000 T0367 T0367.try5-opt2 -73.1643 -81.5176 -8.3533 1.5772 1.5819 0.0047 1.2749 1.2749 0.0000 -61.0000 -61.0000 0.0000 0.0000 0.0000 0.0000 T0367 T0367.try5-opt2.gromacs0 -73.3036 -77.8454 -4.5418 1.5765 1.5809 0.0044 1.2723 1.2723 0.0000 -60.6000 -60.6000 0.0000 0.0000 0.0000 0.0000 T0367 T0367.try6-opt2 -184.1769 -185.1342 -0.9573 1.3052 1.3200 0.0148 0.9962 0.9962 0.0000 -71.8000 -71.8000 0.0000 0.0000 0.0000 0.0000 T0367 T0367.try6-opt2.gromacs0 -187.6231 -189.7982 -2.1751 1.3037 1.2918 -0.0119 0.9953 0.9953 0.0000 -71.8000 -71.8000 0.0000 0.0000 0.0000 0.0000 T0367 T0367.try7-opt2 -168.9826 -165.9188 3.0638 1.3623 1.3347 -0.0276 1.0393 1.0393 0.0000 -75.6000 -75.6000 0.0000 0.0000 0.0000 0.0000 T0367 T0367.try7-opt2.gromacs0 -169.2410 -170.2862 -1.0452 1.3619 1.3538 -0.0081 1.0372 1.0372 0.0000 -75.2000 -75.2000 0.0000 0.0000 0.0000 0.0000 T0367 T0367.try8-opt2 -148.1964 -150.6764 -2.4800 1.3436 1.3611 0.0175 1.0637 1.0637 0.0000 -71.4000 -71.4000 0.0000 0.0000 0.0000 0.0000 T0367 T0367.try8-opt2.gromacs0 -143.7020 -147.3225 -3.6205 1.3419 1.3600 0.0181 1.0622 1.0622 0.0000 -71.0000 -71.0000 0.0000 0.0000 0.0000 0.0000 T0367 T0367.try9-opt2 -162.5591 -163.6617 -1.1026 1.3262 1.3416 0.0154 1.0220 1.0220 0.0000 -72.2000 -72.2000 0.0000 0.0000 0.0000 0.0000 T0367 T0367.try9-opt2.gromacs0 -164.6501 -171.0721 -6.4220 1.3249 1.3084 -0.0165 1.0159 1.0159 0.0000 -72.0000 -72.0000 0.0000 0.0000 0.0000 0.0000 T0367 tr367 -209.5866 -208.1255 1.4611 1.2930 1.2849 -0.0081 0.9374 0.9374 0.0000 -81.2000 -81.2000 0.0000 0.0000 0.0000 0.0000 T0367 tr367.gromacs0 -207.6062 -206.2401 1.3661 1.2916 1.3139 0.0223 0.9372 0.9372 0.0000 -81.2000 -81.2000 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try1-opt2 32.8863 32.9913 0.1050 2.4025 2.4030 0.0005 2.4123 2.4123 0.0000 -33.4936 -33.4936 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try1-opt2.gromacs0 34.9872 32.4131 -2.5741 2.4021 2.4016 -0.0005 2.4119 2.4119 0.0000 -33.0128 -33.0128 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try10-opt2 59.7956 56.2505 -3.5451 2.6289 2.6247 -0.0042 2.6046 2.6046 0.0000 -37.3397 -37.3397 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try10-opt2.gromacs0 59.9206 55.3125 -4.6081 2.6287 2.6244 -0.0043 2.6041 2.6041 0.0000 -36.8590 -36.8590 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try11-opt2 123.9213 121.3406 -2.5807 2.9367 2.9348 -0.0019 2.9181 2.9181 0.0000 -25.3205 -25.3205 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try11-opt2.gromacs0 123.8334 120.5476 -3.2858 2.9367 2.9343 -0.0024 2.9182 2.9182 0.0000 -25.6410 -25.6410 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try12-opt2 71.4507 67.6119 -3.8388 2.5901 2.5862 -0.0039 2.5565 2.5565 0.0000 -32.8526 -32.8526 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try12-opt2.gromacs0 68.5129 64.4010 -4.1119 2.5900 2.5892 -0.0008 2.5564 2.5564 0.0000 -33.1731 -33.1731 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try13-opt2 53.8324 52.1733 -1.6591 2.5634 2.5665 0.0031 2.5407 2.5407 0.0000 -33.6538 -33.6538 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try13-opt2.gromacs0 53.1543 50.6347 -2.5196 2.5633 2.5675 0.0042 2.5408 2.5408 0.0000 -33.8141 -33.8141 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try14-opt2 32.3526 31.1169 -1.2357 2.4046 2.4023 -0.0023 2.4119 2.4119 0.0000 -33.1731 -33.1731 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try14-opt2.gromacs0 34.1617 31.1497 -3.0120 2.4044 2.4025 -0.0019 2.4115 2.4115 0.0000 -32.8526 -32.8526 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try15-opt2 25.4357 29.2170 3.7813 2.4679 2.4677 -0.0002 2.4488 2.4488 0.0000 -40.5449 -40.5449 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try15-opt2.gromacs0 25.9735 27.1700 1.1965 2.4675 2.4688 0.0013 2.4489 2.4489 0.0000 -40.8654 -40.8654 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try16-opt2 106.3342 102.9236 -3.4106 2.7531 2.7504 -0.0027 2.7433 2.7433 0.0000 -28.3654 -28.3654 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try16-opt2.gromacs0 103.4086 102.8136 -0.5950 2.7531 2.7527 -0.0004 2.7437 2.7437 0.0000 -28.3654 -28.3654 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try17-opt2 128.7714 131.1282 2.3568 2.6511 2.6464 -0.0047 2.6284 2.6284 0.0000 -26.4423 -26.4423 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try17-opt2.gromacs0 122.7460 126.3713 3.6253 2.6508 2.6455 -0.0053 2.6284 2.6284 0.0000 -26.7628 -26.7628 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try18-opt2 114.3678 114.4675 0.0997 3.2496 3.2502 0.0006 3.2506 3.2506 0.0000 -28.0449 -28.0449 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try18-opt2.gromacs0 115.3858 114.3307 -1.0551 3.2496 3.2489 -0.0007 3.2507 3.2507 0.0000 -28.0449 -28.0449 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try19-opt2 32.0593 30.8344 -1.2249 2.4035 2.4064 0.0029 2.4118 2.4118 0.0000 -33.1731 -33.1731 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try19-opt2.gromacs0 34.9826 32.3566 -2.6260 2.4035 2.4021 -0.0014 2.4115 2.4115 0.0000 -32.6923 -32.6923 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try2-opt2 23.0123 24.9683 1.9560 2.4581 2.4591 0.0010 2.4395 2.4395 0.0000 -40.5449 -40.5449 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try2-opt2.gromacs0 22.3994 23.2246 0.8252 2.4580 2.4589 0.0009 2.4393 2.4393 0.0000 -40.8654 -40.8654 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try20-opt2 26.8458 26.2588 -0.5870 2.4693 2.4681 -0.0012 2.4477 2.4477 0.0000 -41.0256 -41.0256 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try22-opt2 -39.9711 -40.0175 -0.0464 2.3448 2.3425 -0.0023 2.3555 2.3555 0.0000 -53.3654 -53.3654 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try22-opt2.gromacs0 -39.3914 -40.5397 -1.1483 2.3446 2.3412 -0.0034 2.3556 2.3556 0.0000 -53.6859 -53.6859 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try23-opt2 -32.8985 -33.6268 -0.7283 1.9341 1.9336 -0.0005 1.8864 1.8864 0.0000 -44.3910 -44.3910 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try23-opt2.gromacs0 -34.4908 -35.4427 -0.9519 1.9334 1.9280 -0.0054 1.8858 1.8858 0.0000 -44.3910 -44.3910 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try24-opt2 -73.9388 -76.1673 -2.2285 2.3505 2.3474 -0.0031 2.3524 2.3524 0.0000 -61.8590 -61.8590 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try24-opt2.gromacs0 -76.4985 -79.1127 -2.6142 2.3505 2.3480 -0.0025 2.3525 2.3525 0.0000 -62.9808 -62.9808 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try25-opt2 -70.6710 -72.6924 -2.0214 2.4603 2.4628 0.0025 2.4691 2.4691 0.0000 -64.4231 -64.4231 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try25-opt2.gromacs0 -72.6737 -75.8265 -3.1528 2.4604 2.4619 0.0015 2.4692 2.4692 0.0000 -64.7436 -64.7436 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try26-opt2 -77.6712 -77.1239 0.5473 2.2161 2.2232 0.0071 2.2046 2.2046 0.0000 -60.8974 -60.8974 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try26-opt2.gromacs0 -77.5317 -77.7856 -0.2539 2.2161 2.2254 0.0093 2.2049 2.2049 0.0000 -61.0577 -61.0577 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try3-opt2 59.9344 61.2857 1.3513 2.6357 2.6339 -0.0018 2.6314 2.6314 0.0000 -31.2500 -31.2500 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try3-opt2.gromacs0 60.2041 62.8064 2.6023 2.6356 2.6345 -0.0011 2.6314 2.6314 0.0000 -31.4103 -31.4103 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try30-opt2 -191.8909 -193.3105 -1.4196 1.1803 1.1921 0.0118 0.9804 0.9804 0.0000 -71.1538 -71.1538 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try30-opt2.gromacs0 -193.3997 -195.6845 -2.2848 1.1796 1.1775 -0.0021 0.9802 0.9802 0.0000 -72.7564 -72.7564 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try31-opt2 -193.9552 -191.8289 2.1263 1.2237 1.2378 0.0141 1.0377 1.0377 0.0000 -71.7949 -71.7949 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try31-opt2.gromacs0 -194.4633 -194.2204 0.2429 1.2234 1.2259 0.0025 1.0374 1.0374 0.0000 -72.1154 -72.1154 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try32-opt2 -194.3733 -195.8484 -1.4751 1.1760 1.1907 0.0147 0.9724 0.9724 0.0000 -71.7949 -71.7949 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try32-opt2.gromacs0 -194.0483 -195.0507 -1.0024 1.1770 1.1855 0.0085 0.9733 0.9733 0.0000 -72.5962 -72.5962 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try33-opt2 -178.3555 -178.9536 -0.5981 1.2317 1.2250 -0.0067 1.0429 1.0429 0.0000 -67.3077 -67.3077 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try33-opt2.gromacs0 -178.7287 -177.8142 0.9145 1.2312 1.2295 -0.0017 1.0440 1.0440 0.0000 -68.1090 -68.1090 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try34-opt2 -176.4210 -175.2362 1.1848 1.2592 1.2550 -0.0042 1.0878 1.0878 0.0000 -68.1090 -68.1090 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try34-opt2.gromacs0 -174.2527 -173.7760 0.4767 1.2595 1.2532 -0.0063 1.0891 1.0891 0.0000 -67.7885 -67.7885 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try35-opt2 -173.6617 -173.8864 -0.2247 1.2741 1.2622 -0.0119 1.0946 1.0946 0.0000 -67.4679 -67.4679 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try35-opt2.gromacs0 -173.8729 -175.8163 -1.9434 1.2741 1.2583 -0.0158 1.0953 1.0953 0.0000 -67.6282 -67.6282 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try4-opt2 84.5633 85.3739 0.8106 2.7727 2.7767 0.0040 2.7745 2.7745 0.0000 -29.1667 -29.1667 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try4-opt2.gromacs0 84.1334 82.9750 -1.1584 2.7727 2.7736 0.0009 2.7744 2.7744 0.0000 -29.4872 -29.4872 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try5-opt2 19.3454 21.1111 1.7657 2.4300 2.4332 0.0032 2.4226 2.4226 0.0000 -42.3077 -42.3077 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try5-opt2.gromacs0 18.4254 20.1859 1.7605 2.4300 2.4310 0.0010 2.4228 2.4228 0.0000 -42.7885 -42.7885 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try6-opt2 13.0286 13.1208 0.0922 2.3770 2.3796 0.0026 2.3545 2.3545 0.0000 -38.7821 -38.7821 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try6-opt2.gromacs0 15.0413 11.9282 -3.1131 2.3768 2.3801 0.0033 2.3552 2.3552 0.0000 -39.1026 -39.1026 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try7-opt2 -3.1734 -2.2318 0.9416 2.1842 2.1880 0.0038 2.1300 2.1300 0.0000 -39.1026 -39.1026 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try7-opt2.gromacs0 -2.9045 -2.5248 0.3797 2.1839 2.1846 0.0007 2.1310 2.1310 0.0000 -39.1026 -39.1026 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try8-opt2 125.7406 127.3031 1.5625 2.8368 2.8331 -0.0037 2.8242 2.8242 0.0000 -24.8397 -24.8397 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try8-opt2.gromacs0 127.0808 125.0582 -2.0226 2.8368 2.8330 -0.0038 2.8245 2.8245 0.0000 -24.6795 -24.6795 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try9-opt2 97.1855 95.1826 -2.0029 2.8396 2.8435 0.0039 2.8301 2.8301 0.0000 -31.8910 -31.8910 0.0000 0.0000 0.0000 0.0000 T0368 T0368.try9-opt2.gromacs0 96.2109 99.4900 3.2791 2.8396 2.8425 0.0029 2.8299 2.8299 0.0000 -31.2500 -31.2500 0.0000 0.0000 0.0000 0.0000 T0368 tr368 -193.9396 -194.5149 -0.5753 1.1977 1.2032 0.0055 1.0165 1.0165 0.0000 -71.7949 -71.7949 0.0000 0.0000 0.0000 0.0000 T0368 tr368.gromacs0 -191.1205 -190.8775 0.2430 1.1996 1.2039 0.0043 1.0185 1.0185 0.0000 -71.3141 -71.3141 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try1-opt2 29.3054 29.9775 0.6721 2.2191 2.2234 0.0043 2.1655 2.1655 0.0000 -42.1233 -42.1233 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try1-opt2.gromacs0 31.1726 31.5896 0.4170 2.2189 2.2168 -0.0021 2.1654 2.1654 0.0000 -42.2945 -42.2945 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try10-opt2 -53.8534 -52.5953 1.2581 1.5168 1.5129 -0.0039 1.3242 1.3242 0.0000 -54.2808 -54.2808 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try10-opt2.gromacs0 -53.1084 -54.4553 -1.3469 1.5165 1.5192 0.0027 1.3236 1.3236 0.0000 -54.1096 -54.1096 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try11-opt2 -64.7560 -59.3747 5.3813 1.5019 1.5025 0.0006 1.3034 1.3034 0.0000 -56.3356 -56.3356 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try11-opt2.gromacs0 -63.2978 -58.4839 4.8139 1.5013 1.5013 0.0000 1.3030 1.3030 0.0000 -56.6781 -56.6781 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try12-opt2 -82.2623 -79.7700 2.4923 1.4210 1.4219 0.0009 1.1895 1.1895 0.0000 -59.2466 -59.2466 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try12-opt2.gromacs0 -82.6576 -82.8038 -0.1462 1.4211 1.4285 0.0074 1.1896 1.1896 0.0000 -59.7603 -59.7603 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try13-opt2 -61.1509 -60.6368 0.5141 1.4960 1.5223 0.0263 1.2985 1.2985 0.0000 -57.3630 -57.3630 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try13-opt2.gromacs0 -61.8179 -61.9218 -0.1039 1.4953 1.5102 0.0149 1.2976 1.2976 0.0000 -57.3630 -57.3630 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try14-opt2 -61.0055 -59.0328 1.9727 1.4877 1.5158 0.0281 1.2916 1.2916 0.0000 -57.1918 -57.1918 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try14-opt2.gromacs0 -60.7879 -62.2830 -1.4951 1.4871 1.5044 0.0173 1.2904 1.2904 0.0000 -57.1918 -57.1918 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try15-opt2 -78.4001 -79.5958 -1.1957 1.4314 1.4210 -0.0104 1.1985 1.1985 0.0000 -59.7603 -59.7603 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try15-opt2.gromacs0 -79.0743 -80.8594 -1.7851 1.4312 1.4482 0.0170 1.1991 1.1991 0.0000 -59.4178 -59.4178 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try16-opt2 -58.8290 -60.3666 -1.5376 1.4904 1.5183 0.0279 1.2922 1.2922 0.0000 -57.1918 -57.1918 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try16-opt2.gromacs0 -58.5393 -64.0337 -5.4944 1.4901 1.5140 0.0239 1.2921 1.2921 0.0000 -57.5342 -57.5342 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try17-opt2 -60.2866 -60.2850 0.0016 1.4866 1.5169 0.0303 1.2921 1.2921 0.0000 -57.3630 -57.3630 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try17-opt2.gromacs0 -58.4930 -58.0521 0.4409 1.4867 1.5119 0.0252 1.2920 1.2920 0.0000 -57.1918 -57.1918 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try18-opt2 -62.1848 -58.9902 3.1946 1.4995 1.4920 -0.0075 1.2939 1.2939 0.0000 -56.5068 -56.5068 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try18-opt2.gromacs0 -61.5466 -60.8884 0.6582 1.4993 1.4979 -0.0014 1.2940 1.2940 0.0000 -56.5068 -56.5068 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try19-opt2 -63.1104 -59.2855 3.8249 1.4991 1.5076 0.0085 1.2985 1.2985 0.0000 -56.6781 -56.6781 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try19-opt2.gromacs0 -63.1064 -64.4726 -1.3662 1.4990 1.5031 0.0041 1.2985 1.2985 0.0000 -56.8493 -56.8493 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try2-opt2 27.9826 28.1434 0.1608 2.2175 2.2188 0.0013 2.1648 2.1648 0.0000 -42.2945 -42.2945 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try2-opt2.gromacs0 27.5461 30.7074 3.1613 2.2171 2.2181 0.0010 2.1644 2.1644 0.0000 -42.2945 -42.2945 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try20-opt2 -62.0053 -65.0728 -3.0675 1.5029 1.5005 -0.0024 1.2897 1.2897 0.0000 -58.0479 -58.0479 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try20-opt2.gromacs0 -62.0326 -62.2111 -0.1785 1.5031 1.5113 0.0082 1.2903 1.2903 0.0000 -58.0479 -58.0479 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try4-opt2 28.0316 32.6714 4.6398 2.2213 2.2195 -0.0018 2.1664 2.1664 0.0000 -42.2945 -42.2945 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try4-opt2.gromacs0 27.5746 29.7012 2.1266 2.2211 2.2243 0.0032 2.1662 2.1662 0.0000 -42.6370 -42.6370 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try5-opt2 38.8148 37.5216 -1.2932 2.1291 2.1317 0.0026 2.0514 2.0514 0.0000 -42.6370 -42.6370 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try5-opt2.gromacs0 41.6042 44.1755 2.5713 2.1267 2.1231 -0.0036 2.0465 2.0465 0.0000 -42.6370 -42.6370 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try6-opt2 36.3841 35.4003 -0.9838 2.1403 2.1406 0.0003 2.0667 2.0667 0.0000 -42.1233 -42.1233 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try6-opt2.gromacs0 38.9644 40.4041 1.4397 2.1371 2.1362 -0.0009 2.0604 2.0604 0.0000 -43.1507 -43.1507 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try7-opt2 -57.7139 -57.0754 0.6385 1.5086 1.5265 0.0179 1.3039 1.3039 0.0000 -56.6781 -56.6781 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try7-opt2.gromacs0 -60.3522 -62.5462 -2.1940 1.5069 1.5282 0.0213 1.2995 1.2995 0.0000 -57.3630 -57.3630 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try8-opt2 29.0855 26.0321 -3.0534 2.1735 2.1830 0.0095 2.1115 2.1115 0.0000 -41.7808 -41.7808 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try8-opt2.gromacs0 30.3812 28.2632 -2.1180 2.1733 2.1773 0.0040 2.1118 2.1118 0.0000 -41.7808 -41.7808 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try9-opt2 35.7226 36.8389 1.1163 2.1994 2.2049 0.0055 2.1420 2.1420 0.0000 -41.7808 -41.7808 0.0000 0.0000 0.0000 0.0000 T0369 T0369.try9-opt2.gromacs0 35.1351 37.2852 2.1501 2.1991 2.1983 -0.0008 2.1413 2.1413 0.0000 -42.1233 -42.1233 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try1-opt2 9.2080 12.0976 2.8896 1.9316 1.9384 0.0068 1.8746 1.8746 0.0000 -53.6184 -53.6184 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try1-opt2.gromacs0 7.8413 10.4737 2.6324 1.9313 1.9411 0.0098 1.8742 1.8742 0.0000 -54.2763 -54.2763 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try10-opt2 3.8571 5.9841 2.1270 1.8640 1.8754 0.0114 1.8008 1.8008 0.0000 -55.0987 -55.0987 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try10-opt2.gromacs0 -0.3864 4.4358 4.8222 1.8642 1.8758 0.0116 1.8010 1.8010 0.0000 -55.4276 -55.4276 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try11-opt2 19.7571 23.8075 4.0504 1.8559 1.8616 0.0057 1.7527 1.7527 0.0000 -52.6316 -52.6316 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try11-opt2.gromacs0 15.7656 15.8801 0.1145 1.8560 1.8640 0.0080 1.7525 1.7525 0.0000 -54.6053 -54.6053 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try12-opt2 70.8753 71.2848 0.4095 1.8910 1.8954 0.0044 1.7838 1.7838 0.0000 -50.0000 -50.0000 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try12-opt2.gromacs0 70.9922 69.2563 -1.7359 1.8907 1.8912 0.0005 1.7832 1.7832 0.0000 -49.6711 -49.6711 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try13-opt2 53.4723 56.9537 3.4814 1.9599 1.9618 0.0019 1.8999 1.8999 0.0000 -51.3158 -51.3158 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try13-opt2.gromacs0 52.8429 54.1344 1.2915 1.9594 1.9583 -0.0011 1.8990 1.8990 0.0000 -50.9868 -50.9868 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try14-opt2 21.8265 21.7101 -0.1164 1.9003 1.9053 0.0050 1.8231 1.8231 0.0000 -55.0987 -55.0987 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try14-opt2.gromacs0 14.0071 16.2246 2.2175 1.9009 1.9052 0.0043 1.8237 1.8237 0.0000 -55.0987 -55.0987 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try15-opt2 23.9191 30.4907 6.5716 1.9412 2.0461 0.1049 1.8524 1.9679 0.1155 -54.9342 -53.4539 1.4803 0.0000 0.0000 0.0000 T0370 T0370.try15-opt2.gromacs0 27.5558 27.4646 -0.0912 2.0374 2.0488 0.0114 1.9676 1.9676 0.0000 -53.2895 -53.2895 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try16-opt2 96.4999 94.7181 -1.7818 2.0820 2.0759 -0.0061 1.9714 1.9714 0.0000 -48.8487 -48.8487 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try16-opt2.gromacs0 93.1863 89.2747 -3.9116 2.0815 2.0781 -0.0034 1.9709 1.9709 0.0000 -49.3421 -49.3421 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try17-opt2 11.8711 12.0965 0.2254 1.9204 1.9316 0.0112 1.8409 1.8409 0.0000 -53.7829 -53.7829 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try17-opt2.gromacs0 10.5343 10.1615 -0.3728 1.9202 1.9345 0.0143 1.8411 1.8411 0.0000 -53.7829 -53.7829 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try18-opt2 53.1139 57.1952 4.0813 1.8398 1.8403 0.0005 1.7114 1.7114 0.0000 -50.3289 -50.3289 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try18-opt2.gromacs0 46.9042 45.4264 -1.4778 1.8391 1.8330 -0.0061 1.7108 1.7108 0.0000 -50.3289 -50.3289 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try19-opt2 57.2979 59.0480 1.7501 1.8361 1.8315 -0.0046 1.6860 1.6860 0.0000 -49.5066 -49.5066 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try19-opt2.gromacs0 52.7879 51.0469 -1.7410 1.8363 1.8375 0.0012 1.6863 1.6863 0.0000 -50.0000 -50.0000 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try2-opt2 49.8255 51.2098 1.3843 1.8376 1.8511 0.0135 1.7042 1.7042 0.0000 -49.6711 -49.6711 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try2-opt2.gromacs0 49.5821 49.5201 -0.0620 1.8358 1.8460 0.0102 1.7030 1.7030 0.0000 -50.1645 -50.1645 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try20-opt2 73.4343 73.6861 0.2518 2.4139 2.4146 0.0007 2.3653 2.3653 0.0000 -49.6711 -49.6711 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try20-opt2.gromacs0 71.9042 71.0421 -0.8621 2.4138 2.4130 -0.0008 2.3654 2.3654 0.0000 -50.3289 -50.3289 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try21-opt2 57.7997 58.4619 0.6622 1.9331 1.9388 0.0057 1.8608 1.8608 0.0000 -50.6579 -50.6579 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try21-opt2.gromacs0 59.0598 57.5223 -1.5375 1.9330 1.9396 0.0066 1.8610 1.8610 0.0000 -50.4934 -50.4934 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try22-opt2 27.7815 25.7484 -2.0331 1.9133 1.9147 0.0014 1.8211 1.8211 0.0000 -53.1250 -53.1250 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try22-opt2.gromacs0 28.0849 23.2589 -4.8260 1.9131 1.9132 0.0001 1.8210 1.8210 0.0000 -53.7829 -53.7829 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try23-opt2 71.9486 71.2746 -0.6740 2.3397 2.3471 0.0074 2.3011 2.3011 0.0000 -48.5197 -48.5197 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try23-opt2.gromacs0 70.7493 71.3478 0.5985 2.3396 2.3452 0.0056 2.3012 2.3012 0.0000 -49.1776 -49.1776 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try24-opt2 12.4012 12.7590 0.3578 1.9219 1.9209 -0.0010 1.8388 1.8388 0.0000 -53.6184 -53.6184 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try24-opt2.gromacs0 7.1747 9.9689 2.7942 1.9217 1.9187 -0.0030 1.8383 1.8383 0.0000 -54.2763 -54.2763 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try25-opt2 54.3360 55.2104 0.8744 2.2546 2.2471 -0.0075 2.2144 2.2144 0.0000 -52.9605 -52.9605 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try25-opt2.gromacs0 53.8506 51.4626 -2.3880 2.2543 2.2503 -0.0040 2.2144 2.2144 0.0000 -53.1250 -53.1250 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try26-opt2 7.5858 4.8808 -2.7050 1.9185 1.9242 0.0057 1.8672 1.8672 0.0000 -53.7829 -53.7829 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try26-opt2.gromacs0 6.2096 4.0963 -2.1133 1.9189 1.9253 0.0064 1.8675 1.8675 0.0000 -53.1250 -53.1250 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try27-opt2 51.4174 54.5018 3.0844 2.2591 2.2556 -0.0035 2.2224 2.2224 0.0000 -52.7961 -52.7961 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try27-opt2.gromacs0 51.4008 52.9062 1.5054 2.2588 2.2584 -0.0004 2.2226 2.2226 0.0000 -53.2895 -53.2895 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try28-opt2 60.6079 65.5323 4.9244 1.8700 1.8672 -0.0028 1.7485 1.7485 0.0000 -49.0132 -49.0132 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try28-opt2.gromacs0 57.9804 60.9022 2.9218 1.8696 1.8616 -0.0080 1.7479 1.7479 0.0000 -48.8487 -48.8487 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try29-opt2 62.2834 64.0428 1.7594 1.8397 1.8235 -0.0162 1.6596 1.6596 0.0000 -50.3289 -50.3289 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try29-opt2.gromacs0 60.4313 61.2023 0.7710 1.8396 1.8328 -0.0068 1.6592 1.6592 0.0000 -49.5066 -49.5066 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try3-opt2 48.5053 54.8167 6.3114 1.8337 1.8264 -0.0073 1.6592 1.6592 0.0000 -51.8092 -51.8092 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try3-opt2.gromacs0 45.9188 45.9318 0.0130 1.8334 1.8269 -0.0065 1.6597 1.6597 0.0000 -51.3158 -51.3158 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try30-opt2 51.3926 54.4653 3.0727 2.2561 2.2528 -0.0033 2.2182 2.2182 0.0000 -52.4671 -52.4671 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try30-opt2.gromacs0 48.0017 51.0803 3.0786 2.2557 2.2563 0.0006 2.2180 2.2180 0.0000 -53.4539 -53.4539 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try31-opt2 54.5976 59.1160 4.5184 2.2713 2.2688 -0.0025 2.2400 2.2400 0.0000 -52.3026 -52.3026 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try31-opt2.gromacs0 53.1448 54.7937 1.6489 2.2711 2.2689 -0.0022 2.2400 2.2400 0.0000 -52.4671 -52.4671 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try32-opt2 53.5624 50.8380 -2.7244 1.9465 1.9473 0.0008 1.9052 1.9052 0.0000 -52.4671 -52.4671 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try32-opt2.gromacs0 55.9132 53.0030 -2.9102 1.9470 1.9493 0.0023 1.9051 1.9051 0.0000 -51.6447 -51.6447 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try33-opt2 49.8002 47.2275 -2.5727 2.0958 2.1039 0.0081 2.0356 2.0356 0.0000 -50.8224 -50.8224 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try33-opt2.gromacs0 46.1195 44.1018 -2.0177 2.0955 2.0997 0.0042 2.0364 2.0364 0.0000 -51.1513 -51.1513 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try34-opt2 54.7066 52.1511 -2.5555 2.2475 2.2408 -0.0067 2.2099 2.2099 0.0000 -52.9605 -52.9605 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try34-opt2.gromacs0 53.8158 51.1634 -2.6524 2.2472 2.2417 -0.0055 2.2102 2.2102 0.0000 -53.1250 -53.1250 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try35-opt2 49.0777 44.8755 -4.2022 2.0117 2.0013 -0.0104 1.8932 1.8932 0.0000 -53.1250 -53.1250 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try35-opt2.gromacs0 48.7324 48.4513 -0.2811 2.0112 2.0031 -0.0081 1.8936 1.8936 0.0000 -52.9605 -52.9605 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try36-opt2 30.9732 32.9409 1.9677 1.7936 1.7915 -0.0021 1.6146 1.6146 0.0000 -50.9868 -50.9868 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try36-opt2.gromacs0 26.4903 26.8254 0.3351 1.7930 1.7893 -0.0037 1.6145 1.6145 0.0000 -51.9737 -51.9737 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try37-opt2 66.6924 67.5844 0.8920 2.2124 2.2151 0.0027 2.1584 2.1584 0.0000 -51.4803 -51.4803 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try37-opt2.gromacs0 64.5384 63.4180 -1.1204 2.2123 2.2142 0.0019 2.1582 2.1582 0.0000 -51.6447 -51.6447 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try38-opt2 53.7186 52.5421 -1.1765 2.2956 2.2920 -0.0036 2.2570 2.2570 0.0000 -51.4803 -51.4803 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try38-opt2.gromacs0 52.0073 52.1861 0.1788 2.2954 2.2932 -0.0022 2.2571 2.2571 0.0000 -52.1382 -52.1382 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try39-opt2 77.3369 77.5999 0.2630 2.4496 2.4486 -0.0010 2.4063 2.4063 0.0000 -50.9868 -50.9868 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try39-opt2.gromacs0 76.6680 75.7440 -0.9240 2.4497 2.4522 0.0025 2.4064 2.4064 0.0000 -50.8224 -50.8224 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try4-opt2 70.3495 72.5975 2.2480 1.8855 1.8856 0.0001 1.7279 1.7279 0.0000 -49.8355 -49.8355 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try4-opt2.gromacs0 69.0413 66.6554 -2.3859 1.8846 1.8868 0.0022 1.7292 1.7292 0.0000 -50.4934 -50.4934 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try40-opt2 82.9278 82.7811 -0.1467 2.4713 2.4717 0.0004 2.4247 2.4247 0.0000 -49.8355 -49.8355 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try40-opt2.gromacs0 77.3150 74.8877 -2.4273 2.4711 2.4750 0.0039 2.4245 2.4245 0.0000 -50.1645 -50.1645 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try41-opt2 67.1389 69.6897 2.5508 2.3750 2.3737 -0.0013 2.3157 2.3157 0.0000 -51.1513 -51.1513 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try41-opt2.gromacs0 68.6798 67.6529 -1.0269 2.3751 2.3730 -0.0021 2.3158 2.3158 0.0000 -50.9868 -50.9868 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try42-opt2 91.3760 90.0750 -1.3010 2.6283 2.6303 0.0020 2.5929 2.5929 0.0000 -51.3158 -51.3158 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try42-opt2.gromacs0 89.2728 86.6368 -2.6360 2.6281 2.6282 0.0001 2.5933 2.5933 0.0000 -50.9868 -50.9868 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try43-opt2 54.5689 52.7831 -1.7858 2.2494 2.2438 -0.0056 2.2111 2.2111 0.0000 -53.2895 -53.2895 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try43-opt2.gromacs0 52.0145 68.8473 16.8328 2.2490 2.3748 0.1258 2.2116 2.3220 0.1104 -53.4539 -50.8224 2.6315 0.0000 0.0000 0.0000 T0370 T0370.try44-opt2.gromacs0 66.2584 65.9899 -0.2685 2.3802 2.3718 -0.0084 2.3218 2.3218 0.0000 -51.3158 -51.3158 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try45-opt2 75.9646 77.2951 1.3305 2.4501 2.4490 -0.0011 2.4066 2.4066 0.0000 -51.4803 -51.4803 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try45-opt2.gromacs0 74.1246 74.7908 0.6662 2.4501 2.4510 0.0009 2.4065 2.4065 0.0000 -51.4803 -51.4803 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try46-opt2 3.1611 1.7989 -1.3622 1.9268 1.9289 0.0021 1.8510 1.8510 0.0000 -54.4408 -54.4408 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try46-opt2.gromacs0 -0.1509 -1.9441 -1.7932 1.9263 1.9274 0.0011 1.8506 1.8506 0.0000 -55.2632 -55.2632 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try47-opt2 65.8865 66.2709 0.3844 2.2168 2.2177 0.0009 2.1632 2.1632 0.0000 -51.6447 -51.6447 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try47-opt2.gromacs0 64.4211 63.7004 -0.7207 2.2168 2.2202 0.0034 2.1634 2.1634 0.0000 -51.6447 -51.6447 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try49-opt2 92.0092 97.9376 5.9284 2.2765 2.2810 0.0045 2.2174 2.2174 0.0000 -48.5197 -48.5197 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try49-opt2.gromacs0 88.5417 96.9654 8.4237 2.2764 2.2834 0.0070 2.2173 2.2173 0.0000 -47.6974 -47.6974 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try5-opt2 15.3567 22.1064 6.7497 1.7094 1.7207 0.0113 1.5655 1.5655 0.0000 -55.5921 -55.5921 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try5-opt2.gromacs0 9.2706 9.3250 0.0544 1.7090 1.7102 0.0012 1.5642 1.5642 0.0000 -56.9079 -56.9079 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try50-opt2 51.8763 53.4864 1.6101 2.2529 2.2475 -0.0054 2.2154 2.2154 0.0000 -52.3026 -52.3026 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try50-opt2.gromacs0 49.0768 49.5697 0.4929 2.2524 2.2474 -0.0050 2.2154 2.2154 0.0000 -52.6316 -52.6316 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try51-opt2 42.0880 45.6346 3.5466 2.1141 2.1112 -0.0029 2.0673 2.0673 0.0000 -53.1250 -53.1250 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try51-opt2.gromacs0 38.1155 39.7190 1.6035 2.1132 2.1116 -0.0016 2.0669 2.0669 0.0000 -53.6184 -53.6184 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try52-opt2 -80.3662 -80.5644 -0.1982 1.6159 1.6188 0.0029 1.5579 1.5579 0.0000 -66.4474 -66.4474 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try52-opt2.gromacs0 -81.6983 -83.2830 -1.5847 1.6155 1.6196 0.0041 1.5580 1.5580 0.0000 -66.6118 -66.6118 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try53-opt2 -81.1747 -81.9842 -0.8095 1.6130 1.6180 0.0050 1.5556 1.5556 0.0000 -67.1053 -67.1053 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try53-opt2.gromacs0 -80.6049 -81.7244 -1.1195 1.6125 1.6203 0.0078 1.5560 1.5560 0.0000 -66.9408 -66.9408 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try54-opt2 -79.4266 -81.1957 -1.7691 1.6113 1.6116 0.0003 1.5514 1.5514 0.0000 -66.7763 -66.7763 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try54-opt2.gromacs0 -78.5701 -82.9901 -4.4200 1.6104 1.6129 0.0025 1.5520 1.5520 0.0000 -66.9408 -66.9408 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try55-opt2 -82.6480 -79.7931 2.8549 1.6024 1.6028 0.0004 1.5480 1.5480 0.0000 -67.2697 -67.2697 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try55-opt2.gromacs0 -79.5593 -78.5672 0.9921 1.6026 1.6131 0.0105 1.5495 1.5495 0.0000 -66.7763 -66.7763 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try56-opt2 -78.9972 -79.6389 -0.6417 1.6092 1.6151 0.0059 1.5514 1.5514 0.0000 -66.7763 -66.7763 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try56-opt2.gromacs0 -79.3973 -82.8231 -3.4258 1.6089 1.6136 0.0047 1.5521 1.5521 0.0000 -66.7763 -66.7763 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try57-opt2 -80.0611 -79.9926 0.0685 1.6142 1.6206 0.0064 1.5547 1.5547 0.0000 -67.2697 -67.2697 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try57-opt2.gromacs0 -80.4324 -81.1447 -0.7123 1.6135 1.6214 0.0079 1.5550 1.5550 0.0000 -66.7763 -66.7763 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try58-opt2 -77.2053 -79.8773 -2.6720 1.6129 1.6162 0.0033 1.5517 1.5517 0.0000 -66.9408 -66.9408 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try58-opt2.gromacs0 -77.6079 -80.6898 -3.0819 1.6129 1.6139 0.0010 1.5526 1.5526 0.0000 -66.9408 -66.9408 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try59-opt2 -74.9292 -76.1986 -1.2694 1.5822 1.5878 0.0056 1.5184 1.5184 0.0000 -67.9276 -67.9276 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try59-opt2.gromacs0 -73.7090 -76.1660 -2.4570 1.5818 1.5876 0.0058 1.5178 1.5178 0.0000 -67.5987 -67.5987 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try6-opt2 68.4677 68.1900 -0.2777 1.8827 1.8826 -0.0001 1.7416 1.7416 0.0000 -49.0132 -49.0132 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try6-opt2.gromacs0 63.6783 62.0026 -1.6757 1.8820 1.8806 -0.0014 1.7418 1.7418 0.0000 -49.8355 -49.8355 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try60-opt2 -76.7893 -79.5376 -2.7483 1.5847 1.5960 0.0113 1.5344 1.5344 0.0000 -66.9408 -66.9408 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try60-opt2.gromacs0 -74.7389 -77.3391 -2.6002 1.5846 1.6069 0.0223 1.5347 1.5347 0.0000 -66.9408 -66.9408 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try61-opt2 -76.6444 -77.5712 -0.9268 1.6031 1.6104 0.0073 1.5525 1.5525 0.0000 -66.7763 -66.7763 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try61-opt2.gromacs0 -80.2745 -81.0598 -0.7853 1.6032 1.6158 0.0126 1.5536 1.5536 0.0000 -66.7763 -66.7763 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try62-opt2 -72.1208 -72.6287 -0.5079 1.6013 1.6098 0.0085 1.5503 1.5503 0.0000 -65.6250 -65.6250 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try62-opt2.gromacs0 -74.7035 -77.6913 -2.9878 1.6011 1.6142 0.0131 1.5513 1.5513 0.0000 -66.2829 -66.2829 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try63-opt2 -70.9398 -75.2350 -4.2952 1.6266 1.6363 0.0097 1.5720 1.5720 0.0000 -65.7895 -65.7895 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try63-opt2.gromacs0 -71.5410 -73.2146 -1.6736 1.6265 1.6346 0.0081 1.5723 1.5723 0.0000 -65.9539 -65.9539 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try64-opt2 -68.8381 -73.0451 -4.2070 1.6244 1.6337 0.0093 1.5720 1.5720 0.0000 -65.7895 -65.7895 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try64-opt2.gromacs0 -72.1143 -75.9379 -3.8236 1.6235 1.6340 0.0105 1.5718 1.5718 0.0000 -66.2829 -66.2829 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try65-opt2 -69.1806 -76.6135 -7.4329 1.6114 1.6192 0.0078 1.5556 1.5556 0.0000 -66.1184 -66.1184 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try65-opt2.gromacs0 -72.4102 -75.7176 -3.3074 1.6107 1.6223 0.0116 1.5551 1.5551 0.0000 -66.1184 -66.1184 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try67-opt2 -20.1796 -22.7039 -2.5243 2.0862 2.0892 0.0030 2.0370 2.0370 0.0000 -61.8421 -61.8421 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try67-opt2.gromacs0 -23.4311 -28.5106 -5.0795 2.0859 2.0857 -0.0002 2.0369 2.0369 0.0000 -62.0066 -62.0066 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try68-opt2 22.8042 22.7570 -0.0472 2.4054 2.4020 -0.0034 2.3305 2.3305 0.0000 -58.2237 -58.2237 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try68-opt2.gromacs0 16.6386 18.7904 2.1518 2.4053 2.4067 0.0014 2.3306 2.3306 0.0000 -58.5526 -58.5526 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try69-opt2 -45.7130 -44.8842 0.8288 1.7855 1.7904 0.0049 1.7415 1.7415 0.0000 -63.3224 -63.3224 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try69-opt2.gromacs0 -50.7433 -51.7605 -1.0172 1.7847 1.7953 0.0106 1.7409 1.7409 0.0000 -62.6645 -62.6645 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try7-opt2 179.2325 177.4554 -1.7771 2.8984 2.8985 0.0001 2.8492 2.8492 0.0000 -37.9934 -37.9934 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try7-opt2.gromacs0 175.2587 172.0155 -3.2432 2.8985 2.8991 0.0006 2.8496 2.8496 0.0000 -38.6513 -38.6513 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try70-opt2 -50.3846 -43.9888 6.3958 1.7744 1.7783 0.0039 1.7374 1.7374 0.0000 -62.8289 -62.8289 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try70-opt2.gromacs0 -53.1587 -51.2213 1.9374 1.7732 1.7835 0.0103 1.7358 1.7358 0.0000 -63.3224 -63.3224 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try71-opt2 -48.9078 -47.6827 1.2251 1.7776 1.7866 0.0090 1.7417 1.7417 0.0000 -62.9934 -62.9934 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try71-opt2.gromacs0 -52.1393 -49.1298 3.0095 1.7770 1.7855 0.0085 1.7406 1.7406 0.0000 -63.3224 -63.3224 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try72-opt2 -76.2875 -77.5868 -1.2993 1.5509 1.5576 0.0067 1.4429 1.4429 0.0000 -68.0921 -68.0921 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try72-opt2.gromacs0 -79.5063 -78.0685 1.4378 1.5512 1.5652 0.0140 1.4435 1.4435 0.0000 -68.2566 -68.2566 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try73-opt2 -73.7718 -75.5674 -1.7956 1.5460 1.5591 0.0131 1.4419 1.4419 0.0000 -67.9276 -67.9276 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try73-opt2.gromacs0 -80.0168 -80.8619 -0.8451 1.5464 1.5548 0.0084 1.4428 1.4428 0.0000 -68.9145 -68.9145 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try74-opt2 -74.6566 -76.3254 -1.6688 1.5488 1.5585 0.0097 1.4439 1.4439 0.0000 -68.0921 -68.0921 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try74-opt2.gromacs0 -79.7643 -80.7011 -0.9368 1.5487 1.5604 0.0117 1.4439 1.4439 0.0000 -68.7500 -68.7500 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try8-opt2 48.5941 49.6359 1.0418 1.9721 1.9764 0.0043 1.8940 1.8940 0.0000 -50.3289 -50.3289 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try8-opt2.gromacs0 47.2809 49.7571 2.4762 1.9720 1.9720 0.0000 1.8938 1.8938 0.0000 -50.8224 -50.8224 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try9-opt2 54.6962 53.7817 -0.9145 1.8282 1.8182 -0.0100 1.6721 1.6721 0.0000 -50.8224 -50.8224 0.0000 0.0000 0.0000 0.0000 T0370 T0370.try9-opt2.gromacs0 52.0517 51.8764 -0.1753 1.8274 1.8166 -0.0108 1.6723 1.6723 0.0000 -50.6579 -50.6579 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try1-opt2 -3.5088 6.9022 10.4110 2.3132 2.3142 0.0010 2.2511 2.2511 0.0000 -57.2368 -57.2368 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try10-opt2 -77.6086 -77.7359 -0.1273 1.6148 1.6156 0.0008 1.5496 1.5496 0.0000 -66.7763 -66.7763 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try10-opt2.unpack.gromacs0 -78.2229 -76.4530 1.7699 1.6138 1.6294 0.0156 1.5498 1.5498 0.0000 -66.7763 -66.7763 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try11-opt2 -79.8413 -80.7595 -0.9182 1.6118 1.6166 0.0048 1.5496 1.5496 0.0000 -66.4474 -66.4474 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try11-opt2.unpack.gromacs0 -76.1340 -77.0205 -0.8865 1.6119 1.6161 0.0042 1.5502 1.5502 0.0000 -66.7763 -66.7763 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try12-opt2 -77.2443 -77.9952 -0.7509 1.6145 1.6142 -0.0003 1.5492 1.5492 0.0000 -66.6118 -66.6118 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try12-opt2.unpack.gromacs0 -76.5555 -80.3779 -3.8224 1.6140 1.6179 0.0039 1.5502 1.5502 0.0000 -66.7763 -66.7763 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try13-opt2 -69.2776 -75.7124 -6.4348 1.6263 1.6314 0.0051 1.5706 1.5706 0.0000 -65.7895 -65.7895 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try13-opt2.unpack.gromacs0 -74.8370 -78.4822 -3.6452 1.6255 1.6362 0.0107 1.5703 1.5703 0.0000 -66.9408 -66.9408 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try14-opt2 -68.3050 -76.0019 -7.6969 1.6229 1.6315 0.0086 1.5682 1.5682 0.0000 -65.7895 -65.7895 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try14-opt2.unpack.gromacs0 -73.3257 -79.4718 -6.1461 1.6219 1.6329 0.0110 1.5681 1.5681 0.0000 -67.1053 -67.1053 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try15-opt2 -71.0646 -73.0643 -1.9997 1.6221 1.6287 0.0066 1.5678 1.5678 0.0000 -65.4605 -65.4605 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try15-opt2.unpack.gromacs0 -76.5717 -76.1131 0.4586 1.6213 1.6309 0.0096 1.5673 1.5673 0.0000 -66.7763 -66.7763 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try16-opt2 -75.7070 -80.7867 -5.0797 1.5493 1.5598 0.0105 1.4428 1.4428 0.0000 -68.5855 -68.5855 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try16-opt2.unpack.gromacs0 -81.7533 -82.4755 -0.7222 1.5488 1.5637 0.0149 1.4436 1.4436 0.0000 -67.9276 -67.9276 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try17-opt2 -75.0710 -78.7613 -3.6903 1.5449 1.5600 0.0151 1.4418 1.4418 0.0000 -67.7632 -67.7632 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try17-opt2.unpack.gromacs0 -81.4404 -85.1287 -3.6883 1.5445 1.5526 0.0081 1.4418 1.4418 0.0000 -68.2566 -68.2566 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try18-opt2 -80.0363 -82.8312 -2.7949 1.5477 1.5592 0.0115 1.4433 1.4433 0.0000 -67.9276 -67.9276 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try18-opt2.unpack.gromacs0 -77.3768 -78.2432 -0.8664 1.5482 1.5654 0.0172 1.4445 1.4445 0.0000 -68.4211 -68.4211 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try19-opt2 -73.5673 -79.0858 -5.5185 1.6120 1.6207 0.0087 1.5556 1.5556 0.0000 -66.9408 -66.9408 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try19-opt2.unpack.gromacs0 -76.2066 -79.6441 -3.4375 1.6118 1.6176 0.0058 1.5562 1.5562 0.0000 -66.9408 -66.9408 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try2-opt2 1.8780 2.1729 0.2949 1.9264 1.9220 -0.0044 1.8497 1.8497 0.0000 -54.9342 -54.9342 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try2-opt2.unpack.gromacs0 1.6711 4.5924 2.9213 1.9266 1.9270 0.0004 1.8501 1.8501 0.0000 -55.2632 -55.2632 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try20-opt2 -83.0130 -86.7446 -3.7316 1.5674 1.5787 0.0113 1.4500 1.4500 0.0000 -67.9276 -67.9276 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try20-opt2.unpack.gromacs0 -83.9064 -86.9474 -3.0410 1.5670 1.5770 0.0100 1.4501 1.4501 0.0000 -68.2566 -68.2566 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try21-opt2 -87.6441 -92.3026 -4.6585 1.5700 1.5840 0.0140 1.4523 1.4523 0.0000 -68.7500 -68.7500 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try21-opt2.unpack.gromacs0 -81.5191 -87.6017 -6.0826 1.5695 1.5820 0.0125 1.4531 1.4531 0.0000 -68.4211 -68.4211 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try22-opt2 -80.9871 -82.6684 -1.6813 1.5619 1.5875 0.0256 1.4572 1.4572 0.0000 -67.9276 -67.9276 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try22-opt2.unpack.gromacs0 -81.0061 -82.5996 -1.5935 1.5621 1.5847 0.0226 1.4574 1.4574 0.0000 -68.9145 -68.9145 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try23-opt2 -81.2489 -82.5594 -1.3105 1.5782 1.5728 -0.0054 1.4480 1.4480 0.0000 -67.7632 -67.7632 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try23-opt2.unpack.gromacs0 -79.9752 -81.6140 -1.6388 1.5777 1.5743 -0.0034 1.4489 1.4489 0.0000 -68.0921 -68.0921 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try3-opt2 91.5953 93.3807 1.7854 2.4035 2.4018 -0.0017 2.3401 2.3401 0.0000 -46.2171 -46.2171 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try3-opt2.unpack.gromacs0 87.9700 89.6036 1.6336 2.4037 2.3951 -0.0086 2.3404 2.3404 0.0000 -47.6974 -47.6974 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try4-opt2 267.6936 267.5327 -0.1609 3.0611 3.0613 0.0002 3.0492 3.0492 0.0000 -14.8026 -14.8026 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try4-opt2.unpack.gromacs0 269.1283 270.5920 1.4637 3.0614 3.0622 0.0008 3.0492 3.0492 0.0000 -15.6250 -15.6250 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try5-opt2 -3.1366 -1.9449 1.1917 1.9244 1.9252 0.0008 1.8527 1.8527 0.0000 -54.4408 -54.4408 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try5-opt2.unpack.gromacs0 -0.7511 2.9451 3.6962 1.9245 1.9253 0.0008 1.8528 1.8528 0.0000 -54.4408 -54.4408 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try6-opt2 0.2006 0.2771 0.0765 1.9347 1.9329 -0.0018 1.8598 1.8598 0.0000 -54.9342 -54.9342 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try6-opt2.unpack.gromacs0 0.0935 0.4379 0.3444 1.9345 1.9333 -0.0012 1.8598 1.8598 0.0000 -54.9342 -54.9342 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try7-opt2 -76.8649 -83.9088 -7.0439 1.6075 1.6140 0.0065 1.5484 1.5484 0.0000 -66.4474 -66.4474 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try7-opt2.unpack.gromacs0 -77.3199 -81.1353 -3.8154 1.6070 1.6117 0.0047 1.5487 1.5487 0.0000 -66.6118 -66.6118 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try8-opt2 -77.8602 -77.6518 0.2084 1.6117 1.6152 0.0035 1.5482 1.5482 0.0000 -66.4474 -66.4474 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try8-opt2.unpack.gromacs0 -79.1272 -80.9023 -1.7751 1.6111 1.6185 0.0074 1.5486 1.5486 0.0000 -66.4474 -66.4474 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try9-opt2 -78.8347 -78.7859 0.0488 1.6139 1.6170 0.0031 1.5499 1.5499 0.0000 -66.6118 -66.6118 0.0000 0.0000 0.0000 0.0000 T0370 dimer//try9-opt2.unpack.gromacs0 -78.5418 -78.3256 0.2162 1.6132 1.6191 0.0059 1.5499 1.5499 0.0000 -66.6118 -66.6118 0.0000 0.0000 0.0000 0.0000 T0370 tr370 -67.4063 -61.2113 6.1950 1.6090 1.6262 0.0172 1.5469 1.5469 0.0000 -66.7763 -66.7763 0.0000 0.0000 0.0000 0.0000 T0370 tr370.gromacs0 -76.7666 -74.9365 1.8301 1.6080 1.6190 0.0110 1.5492 1.5492 0.0000 -66.6118 -66.6118 0.0000 0.0000 0.0000 0.0000 T0371 T0371.try1-opt2 -22.3913 -24.0044 -1.6131 1.6864 1.6813 -0.0051 1.5366 1.5366 0.0000 -53.6219 -53.6219 0.0000 0.0000 0.0000 0.0000 T0371 T0371.try1-opt2.gromacs0 -22.3304 -24.1625 -1.8321 1.6860 1.6815 -0.0045 1.5359 1.5359 0.0000 -53.9753 -53.9753 0.0000 0.0000 0.0000 0.0000 T0371 T0371.try10-opt2 -34.8728 -39.0246 -4.1518 1.7317 1.7242 -0.0075 1.6169 1.6169 0.0000 -54.9470 -54.9470 0.0000 0.0000 0.0000 0.0000 T0371 T0371.try10-opt2.gromacs0 -36.8626 -36.0303 0.8323 1.7292 1.7251 -0.0041 1.6151 1.6151 0.0000 -55.1237 -55.1237 0.0000 0.0000 0.0000 0.0000 T0371 T0371.try11-opt2 -31.5043 -36.1522 -4.6479 1.7404 1.7247 -0.0157 1.6226 1.6226 0.0000 -54.0636 -54.0636 0.0000 0.0000 0.0000 0.0000 T0371 T0371.try11-opt2.gromacs0 -31.8676 -32.1201 -0.2525 1.7386 1.7314 -0.0072 1.6204 1.6204 0.0000 -54.4170 -54.4170 0.0000 0.0000 0.0000 0.0000 T0371 T0371.try12-opt2 -35.6458 -39.5164 -3.8706 1.7190 1.7155 -0.0035 1.6041 1.6041 0.0000 -54.5936 -54.5936 0.0000 0.0000 0.0000 0.0000 T0371 T0371.try12-opt2.gromacs0 -35.0136 -33.0847 1.9289 1.7175 1.7137 -0.0038 1.6021 1.6021 0.0000 -54.8587 -54.8587 0.0000 0.0000 0.0000 0.0000 T0371 T0371.try13-opt2 -2.0578 -5.3662 -3.3084 1.9637 1.9663 0.0026 1.8720 1.8720 0.0000 -51.4134 -51.4134 0.0000 0.0000 0.0000 0.0000 T0371 T0371.try13-opt2.gromacs0 0.3948 -0.7959 -1.1907 1.9634 1.9669 0.0035 1.8720 1.8720 0.0000 -51.0601 -51.0601 0.0000 0.0000 0.0000 0.0000 T0371 T0371.try14-opt2 -1.1098 0.1471 1.2569 1.9653 1.9689 0.0036 1.8737 1.8737 0.0000 -51.0601 -51.0601 0.0000 0.0000 0.0000 0.0000 T0371 T0371.try14-opt2.gromacs0 0.4197 -0.4775 -0.8972 1.9649 1.9693 0.0044 1.8736 1.8736 0.0000 -51.1484 -51.1484 0.0000 0.0000 0.0000 0.0000 T0371 T0371.try15-opt2 -7.4583 -9.3535 -1.8952 1.9641 1.9643 0.0002 1.8758 1.8758 0.0000 -51.2367 -51.2367 0.0000 0.0000 0.0000 0.0000 T0371 T0371.try15-opt2.gromacs0 -5.6791 -7.8395 -2.1604 1.9638 1.9654 0.0016 1.8759 1.8759 0.0000 -50.8834 -50.8834 0.0000 0.0000 0.0000 0.0000 T0371 T0371.try2-opt2 -25.4904 -26.0664 -0.5760 1.6780 1.6767 -0.0013 1.5280 1.5280 0.0000 -54.6820 -54.6820 0.0000 0.0000 0.0000 0.0000 T0371 T0371.try2-opt2.gromacs0 -26.1014 -27.6050 -1.5036 1.6785 1.6820 0.0035 1.5282 1.5282 0.0000 -54.6820 -54.6820 0.0000 0.0000 0.0000 0.0000 T0371 T0371.try3-opt2 -27.6339 -27.8835 -0.2496 1.6829 1.6821 -0.0008 1.5294 1.5294 0.0000 -54.5053 -54.5053 0.0000 0.0000 0.0000 0.0000 T0371 T0371.try3-opt2.gromacs0 -26.5485 -24.5125 2.0360 1.6828 1.6818 -0.0010 1.5297 1.5297 0.0000 -54.8587 -54.8587 0.0000 0.0000 0.0000 0.0000 T0371 T0371.try5-opt2 -29.6690 -28.7909 0.8781 1.6845 1.6792 -0.0053 1.5311 1.5311 0.0000 -54.5053 -54.5053 0.0000 0.0000 0.0000 0.0000 T0371 T0371.try5-opt2.gromacs0 -28.5175 -27.1544 1.3631 1.6840 1.6800 -0.0040 1.5312 1.5312 0.0000 -54.7703 -54.7703 0.0000 0.0000 0.0000 0.0000 T0371 T0371.try6-opt2 -3.0877 -4.9769 -1.8892 1.9647 1.9712 0.0065 1.8730 1.8730 0.0000 -51.1484 -51.1484 0.0000 0.0000 0.0000 0.0000 T0371 T0371.try6-opt2.gromacs0 0.7807 -1.8023 -2.5830 1.9643 1.9640 -0.0003 1.8726 1.8726 0.0000 -51.1484 -51.1484 0.0000 0.0000 0.0000 0.0000 T0371 T0371.try7-opt2 -26.7456 -30.9289 -4.1833 1.6655 1.6687 0.0032 1.5165 1.5165 0.0000 -54.9470 -54.9470 0.0000 0.0000 0.0000 0.0000 T0371 T0371.try7-opt2.gromacs0 -26.6775 -27.7750 -1.0975 1.6655 1.6639 -0.0016 1.5167 1.5167 0.0000 -55.3004 -55.3004 0.0000 0.0000 0.0000 0.0000 T0371 T0371.try8-opt2 -2.7794 -4.4061 -1.6267 1.9631 1.9671 0.0040 1.8717 1.8717 0.0000 -51.4134 -51.4134 0.0000 0.0000 0.0000 0.0000 T0371 T0371.try8-opt2.gromacs0 0.5334 0.2342 -0.2992 1.9629 1.9646 0.0017 1.8715 1.8715 0.0000 -51.1484 -51.1484 0.0000 0.0000 0.0000 0.0000 T0371 T0371.try9-opt2 -27.8753 -30.4438 -2.5685 1.6647 1.6676 0.0029 1.5185 1.5185 0.0000 -55.6537 -55.6537 0.0000 0.0000 0.0000 0.0000 T0371 T0371.try9-opt2.gromacs0 -26.1802 -28.3722 -2.1920 1.6646 1.6668 0.0022 1.5190 1.5190 0.0000 -55.3004 -55.3004 0.0000 0.0000 0.0000 0.0000 T0372 T0372.try1-opt2 206.6601 207.1368 0.4767 2.7210 2.7184 -0.0026 2.6820 2.6820 0.0000 -22.8188 -22.8188 0.0000 0.0000 0.0000 0.0000 T0372 T0372.try1-opt2.gromacs0 209.1956 210.6335 1.4379 2.7209 2.7178 -0.0031 2.6817 2.6817 0.0000 -23.1544 -23.1544 0.0000 0.0000 0.0000 0.0000 T0372 T0372.try10-opt2 201.3855 202.6730 1.2875 2.5671 2.5725 0.0054 2.5187 2.5187 0.0000 -19.7987 -19.7987 0.0000 0.0000 0.0000 0.0000 T0372 T0372.try10-opt2.gromacs0 204.5590 203.2039 -1.3551 2.5668 2.5704 0.0036 2.5182 2.5182 0.0000 -19.9664 -19.9664 0.0000 0.0000 0.0000 0.0000 T0372 T0372.try11-opt2 244.0976 238.5355 -5.5621 3.1245 3.1257 0.0012 3.1045 3.1045 0.0000 -14.1779 -14.1779 0.0000 0.0000 0.0000 0.0000 T0372 T0372.try11-opt2.gromacs0 244.6531 240.4637 -4.1894 3.1245 3.1264 0.0019 3.1048 3.1048 0.0000 -14.4295 -14.4295 0.0000 0.0000 0.0000 0.0000 T0372 T0372.try12-opt2 245.5240 241.2919 -4.2321 3.1087 3.1113 0.0026 3.0899 3.0899 0.0000 -14.2617 -14.2617 0.0000 0.0000 0.0000 0.0000 T0372 T0372.try12-opt2.gromacs0 242.9608 239.3404 -3.6204 3.1088 3.1108 0.0020 3.0901 3.0901 0.0000 -14.4295 -14.4295 0.0000 0.0000 0.0000 0.0000 T0372 T0372.try2-opt2 141.6852 143.6268 1.9416 2.0787 2.0797 0.0010 1.9328 1.9328 0.0000 -34.5638 -34.5638 0.0000 0.0000 0.0000 0.0000 T0372 T0372.try2-opt2.gromacs0 141.9816 142.2292 0.2476 2.0763 2.0736 -0.0027 1.9277 1.9277 0.0000 -35.4866 -35.4866 0.0000 0.0000 0.0000 0.0000 T0372 T0372.try3-opt2 184.1834 182.1541 -2.0293 2.5130 2.5149 0.0019 2.4626 2.4626 0.0000 -26.2584 -26.2584 0.0000 0.0000 0.0000 0.0000 T0372 T0372.try3-opt2.gromacs0 185.5810 185.2190 -0.3620 2.5105 2.5112 0.0007 2.4583 2.4583 0.0000 -28.0201 -28.0201 0.0000 0.0000 0.0000 0.0000 T0372 T0372.try4-opt2 179.6290 177.6367 -1.9923 2.4989 2.5016 0.0027 2.4462 2.4462 0.0000 -27.7685 -27.7685 0.0000 0.0000 0.0000 0.0000 T0372 T0372.try4-opt2.gromacs0 182.8395 183.8226 0.9831 2.4979 2.4996 0.0017 2.4444 2.4444 0.0000 -28.5235 -28.5235 0.0000 0.0000 0.0000 0.0000 T0372 T0372.try5-opt2 179.8817 179.5232 -0.3585 2.4979 2.5029 0.0050 2.4453 2.4453 0.0000 -27.6007 -27.6007 0.0000 0.0000 0.0000 0.0000 T0372 T0372.try5-opt2.gromacs0 183.4714 183.6799 0.2085 2.4973 2.5004 0.0031 2.4439 2.4439 0.0000 -27.8523 -27.8523 0.0000 0.0000 0.0000 0.0000 T0372 T0372.try6-opt2 232.4502 232.4969 0.0467 3.0392 3.0385 -0.0007 3.0151 3.0151 0.0000 -17.1980 -17.1980 0.0000 0.0000 0.0000 0.0000 T0372 T0372.try6-opt2.gromacs0 235.5215 234.0471 -1.4744 3.0391 3.0389 -0.0002 3.0151 3.0151 0.0000 -17.3658 -17.3658 0.0000 0.0000 0.0000 0.0000 T0372 T0372.try7-opt2 246.1388 241.7036 -4.4352 3.1212 3.1219 0.0007 3.1009 3.1009 0.0000 -14.1779 -14.1779 0.0000 0.0000 0.0000 0.0000 T0372 T0372.try7-opt2.gromacs0 246.2229 239.2386 -6.9843 3.1211 3.1216 0.0005 3.1011 3.1011 0.0000 -14.1779 -14.1779 0.0000 0.0000 0.0000 0.0000 T0372 T0372.try8-opt2 237.1952 231.8563 -5.3389 3.1053 3.1058 0.0005 3.0855 3.0855 0.0000 -14.2617 -14.2617 0.0000 0.0000 0.0000 0.0000 T0372 T0372.try8-opt2.gromacs0 236.1134 230.9936 -5.1198 3.1053 3.1063 0.0010 3.0857 3.0857 0.0000 -14.3456 -14.3456 0.0000 0.0000 0.0000 0.0000 T0372 T0372.try9-opt2.gromacs0 238.0686 236.6245 -1.4441 3.0977 3.0985 0.0008 3.0773 3.0773 0.0000 -14.4295 -14.4295 0.0000 0.0000 0.0000 0.0000 T0372 dimer//try1-opt2 238.9129 237.2263 -1.6866 3.0073 3.0104 0.0031 2.9723 2.9723 0.0000 -14.3456 -14.3456 0.0000 0.0000 0.0000 0.0000 T0372 dimer//try1-opt2.unpack.gromacs0 236.2868 233.5333 -2.7535 3.0072 3.0104 0.0032 2.9724 2.9724 0.0000 -14.7651 -14.7651 0.0000 0.0000 0.0000 0.0000 T0372 dimer//try2-opt2 239.4664 235.8396 -3.6268 3.0966 3.0964 -0.0002 3.0756 3.0756 0.0000 -14.4295 -14.4295 0.0000 0.0000 0.0000 0.0000 T0372 dimer//try2-opt2.unpack.gromacs0 237.8230 234.5288 -3.2942 3.0966 3.0959 -0.0007 3.0758 3.0758 0.0000 -14.4295 -14.4295 0.0000 0.0000 0.0000 0.0000 T0372 dimer//try3-opt2 240.2264 238.3553 -1.8711 2.9994 3.0009 0.0015 2.9643 2.9643 0.0000 -14.2617 -14.2617 0.0000 0.0000 0.0000 0.0000 T0372 dimer//try3-opt2.unpack.gromacs0 236.8359 233.4847 -3.3512 2.9994 3.0008 0.0014 2.9645 2.9645 0.0000 -14.5973 -14.5973 0.0000 0.0000 0.0000 0.0000 T0372 dimer//try4-opt2 238.6603 234.9378 -3.7225 3.0977 3.0979 0.0002 3.0765 3.0765 0.0000 -14.4295 -14.4295 0.0000 0.0000 0.0000 0.0000 T0372 dimer//try4-opt2.unpack.gromacs0 238.3824 235.3089 -3.0735 3.0977 3.0980 0.0003 3.0768 3.0768 0.0000 -14.4295 -14.4295 0.0000 0.0000 0.0000 0.0000 T0372 dimer//try5-opt2 252.1254 248.6112 -3.5142 3.2169 3.2180 0.0011 3.1887 3.1887 0.0000 -14.2617 -14.2617 0.0000 0.0000 0.0000 0.0000 T0372 dimer//try5-opt2.unpack.gromacs0 250.8747 247.8606 -3.0141 3.2170 3.2171 0.0001 3.1887 3.1887 0.0000 -14.0101 -14.0101 0.0000 0.0000 0.0000 0.0000 T0373 T0373.try1-opt2 -4.3192 -3.9781 0.3411 2.1283 2.1266 -0.0017 2.0848 2.0848 0.0000 -49.6403 -49.6403 0.0000 0.0000 0.0000 0.0000 T0373 T0373.try1-opt2.gromacs0 -5.0596 -5.0345 0.0251 2.1278 2.1277 -0.0001 2.0843 2.0843 0.0000 -49.1007 -49.1007 0.0000 0.0000 0.0000 0.0000 T0373 T0373.try2-opt2 -20.5705 -19.6352 0.9353 2.1050 2.1119 0.0069 2.0652 2.0652 0.0000 -51.0791 -51.0791 0.0000 0.0000 0.0000 0.0000 T0373 T0373.try2-opt2.gromacs0 -18.7700 -16.0746 2.6954 2.1052 2.1122 0.0070 2.0654 2.0654 0.0000 -51.0791 -51.0791 0.0000 0.0000 0.0000 0.0000 T0373 dimer//try1-opt2 72.8747 70.3348 -2.5399 2.8080 2.8120 0.0040 2.7889 2.7889 0.0000 -40.8273 -40.8273 0.0000 0.0000 0.0000 0.0000 T0373 dimer//try1-opt2.unpack.gromacs0 71.1068 70.4673 -0.6395 2.8079 2.8094 0.0015 2.7891 2.7891 0.0000 -41.5468 -41.5468 0.0000 0.0000 0.0000 0.0000 T0373 dimer//try2-opt2 75.8838 71.8934 -3.9904 2.6938 2.6956 0.0018 2.6830 2.6830 0.0000 -40.2878 -40.2878 0.0000 0.0000 0.0000 0.0000 T0373 dimer//try2-opt2.unpack.gromacs0 75.8788 76.3443 0.4655 2.6936 2.6951 0.0015 2.6829 2.6829 0.0000 -40.8273 -40.8273 0.0000 0.0000 0.0000 0.0000 T0373 dimer//try3-opt2 61.1514 60.0096 -1.1418 2.6635 2.6640 0.0005 2.6452 2.6452 0.0000 -40.6475 -40.6475 0.0000 0.0000 0.0000 0.0000 T0373 dimer//try3-opt2.unpack.gromacs0 59.7465 55.0526 -4.6939 2.6634 2.6624 -0.0010 2.6454 2.6454 0.0000 -41.9065 -41.9065 0.0000 0.0000 0.0000 0.0000 T0373 dimer//try4-opt2 57.8524 58.9124 1.0600 2.6676 2.6685 0.0009 2.6538 2.6538 0.0000 -41.0072 -41.0072 0.0000 0.0000 0.0000 0.0000 T0373 dimer//try4-opt2.unpack.gromacs0 54.9456 54.3181 -0.6275 2.6675 2.6660 -0.0015 2.6537 2.6537 0.0000 -41.0072 -41.0072 0.0000 0.0000 0.0000 0.0000 T0373 dimer//try5-opt2 -4.6056 -4.3131 0.2925 2.8247 2.8223 -0.0024 2.8048 2.8048 0.0000 -51.2590 -51.2590 0.0000 0.0000 0.0000 0.0000 T0373 dimer//try5-opt2.unpack.gromacs0 -3.5968 -4.2453 -0.6485 2.8246 2.8222 -0.0024 2.8048 2.8048 0.0000 -51.2590 -51.2590 0.0000 0.0000 0.0000 0.0000 T0373 dimer//try6-opt2 -6.0318 -2.1897 3.8421 2.4484 2.4514 0.0030 2.4038 2.4038 0.0000 -50.0000 -50.0000 0.0000 0.0000 0.0000 0.0000 T0373 dimer//try6-opt2.unpack.gromacs0 -6.0085 -3.5917 2.4168 2.4483 2.4449 -0.0034 2.4038 2.4038 0.0000 -50.5396 -50.5396 0.0000 0.0000 0.0000 0.0000 T0373 dimer//try7-opt2 -19.2979 -16.8939 2.4040 2.4749 2.4770 0.0021 2.4029 2.4029 0.0000 -54.1367 -54.1367 0.0000 0.0000 0.0000 0.0000 T0373 dimer//try7-opt2.unpack.gromacs0 -21.4054 -21.7551 -0.3497 2.4750 2.4787 0.0037 2.4029 2.4029 0.0000 -53.5971 -53.5971 0.0000 0.0000 0.0000 0.0000 T0373 dimer//try8-opt2 -14.9796 -11.8547 3.1249 2.1385 2.1347 -0.0038 2.0767 2.0767 0.0000 -51.0791 -51.0791 0.0000 0.0000 0.0000 0.0000 T0373 dimer//try8-opt2.unpack.gromacs0 -13.1550 -12.7549 0.4001 2.1386 2.1387 0.0001 2.0771 2.0771 0.0000 -51.6187 -51.6187 0.0000 0.0000 0.0000 0.0000 T0373 dimer//try9-opt2 -107.5398 -105.4650 2.0748 1.6063 1.5979 -0.0084 1.4895 1.4895 0.0000 -61.3309 -61.3309 0.0000 0.0000 0.0000 0.0000 T0373 dimer//try9-opt2.unpack.gromacs0 -107.0773 -108.7170 -1.6397 1.6058 1.5975 -0.0083 1.4902 1.4902 0.0000 -61.3309 -61.3309 0.0000 0.0000 0.0000 0.0000 T0375 4mer//try2-opt2 288.0032 291.8114 3.8082 3.3720 3.3730 0.0010 3.3617 3.3617 0.0000 -10.0507 -10.0507 0.0000 0.0000 0.0000 0.0000 T0375 T0375.try1-opt2 -42.8049 -42.4106 0.3943 1.8214 1.8218 0.0004 1.7701 1.7701 0.0000 -55.4899 -55.4899 0.0000 0.0000 0.0000 0.0000 T0375 T0375.try1-opt2.gromacs0 -43.6426 -43.5146 0.1280 1.8201 1.8165 -0.0036 1.7691 1.7691 0.0000 -55.9966 -55.9966 0.0000 0.0000 0.0000 0.0000 T0375 T0375.try10-opt2 -40.0468 -39.5805 0.4663 1.7815 1.7785 -0.0030 1.7048 1.7048 0.0000 -56.6723 -56.6723 0.0000 0.0000 0.0000 0.0000 T0375 T0375.try10-opt2.gromacs0 -46.9930 -43.5998 3.3932 1.7808 1.7798 -0.0010 1.7036 1.7036 0.0000 -57.8547 -57.8547 0.0000 0.0000 0.0000 0.0000 T0375 T0375.try11-opt2 -33.1148 -34.4628 -1.3480 1.8322 1.8264 -0.0058 1.7475 1.7475 0.0000 -56.9257 -56.9257 0.0000 0.0000 0.0000 0.0000 T0375 T0375.try11-opt2.gromacs0 -32.5261 -35.1508 -2.6247 1.8316 1.8262 -0.0054 1.7459 1.7459 0.0000 -57.0101 -57.0101 0.0000 0.0000 0.0000 0.0000 T0375 T0375.try12-opt2 -34.1917 -33.7736 0.4181 1.8310 1.8290 -0.0020 1.7467 1.7467 0.0000 -57.0101 -57.0101 0.0000 0.0000 0.0000 0.0000 T0375 T0375.try12-opt2.gromacs0 -33.6031 -35.0617 -1.4586 1.8303 1.8238 -0.0065 1.7446 1.7446 0.0000 -57.3480 -57.3480 0.0000 0.0000 0.0000 0.0000 T0375 T0375.try13-opt2 -32.9419 -33.3023 -0.3604 1.8212 1.8170 -0.0042 1.7402 1.7402 0.0000 -57.7703 -57.7703 0.0000 0.0000 0.0000 0.0000 T0375 T0375.try13-opt2.gromacs0 -35.7272 -35.8947 -0.1675 1.8211 1.8152 -0.0059 1.7397 1.7397 0.0000 -57.9392 -57.9392 0.0000 0.0000 0.0000 0.0000 T0375 T0375.try2-opt2 -48.4267 -50.0042 -1.5775 1.8080 1.8044 -0.0036 1.7564 1.7564 0.0000 -57.6014 -57.6014 0.0000 0.0000 0.0000 0.0000 T0375 T0375.try2-opt2.gromacs0 -43.9930 -45.8545 -1.8615 1.8079 1.8023 -0.0056 1.7559 1.7559 0.0000 -57.2635 -57.2635 0.0000 0.0000 0.0000 0.0000 T0375 T0375.try3-opt2 10.2680 9.2152 -1.0528 1.8154 1.8124 -0.0030 1.6503 1.6503 0.0000 -52.6182 -52.6182 0.0000 0.0000 0.0000 0.0000 T0375 T0375.try3-opt2.gromacs0 8.9223 9.0811 0.1588 1.8137 1.8118 -0.0019 1.6487 1.6487 0.0000 -53.2095 -53.2095 0.0000 0.0000 0.0000 0.0000 T0375 T0375.try4-opt2 252.0037 249.1678 -2.8359 2.9783 2.9804 0.0021 2.9702 2.9702 0.0000 -16.6385 -16.6385 0.0000 0.0000 0.0000 0.0000 T0375 T0375.try4-opt2.gromacs0 255.5474 252.4126 -3.1348 2.9783 2.9772 -0.0011 2.9705 2.9705 0.0000 -16.8074 -16.8074 0.0000 0.0000 0.0000 0.0000 T0375 T0375.try5-opt2 -34.5314 -34.1489 0.3825 1.8267 1.8237 -0.0030 1.7461 1.7461 0.0000 -56.7568 -56.7568 0.0000 0.0000 0.0000 0.0000 T0375 T0375.try5-opt2.gromacs0 -33.6779 -35.5837 -1.9058 1.8259 1.8279 0.0020 1.7442 1.7442 0.0000 -56.9257 -56.9257 0.0000 0.0000 0.0000 0.0000 T0375 T0375.try6-opt2 -32.3446 -33.8748 -1.5302 1.8318 1.8261 -0.0057 1.7472 1.7472 0.0000 -56.9257 -56.9257 0.0000 0.0000 0.0000 0.0000 T0375 T0375.try6-opt2.gromacs0 -31.3119 -34.1363 -2.8244 1.8313 1.8277 -0.0036 1.7455 1.7455 0.0000 -57.0101 -57.0101 0.0000 0.0000 0.0000 0.0000 T0375 T0375.try7-opt2 -35.6613 -34.3054 1.3559 1.8272 1.8238 -0.0034 1.7429 1.7429 0.0000 -57.6858 -57.6858 0.0000 0.0000 0.0000 0.0000 T0375 T0375.try7-opt2.gromacs0 -35.4352 -36.0309 -0.5957 1.8268 1.8225 -0.0043 1.7425 1.7425 0.0000 -57.2635 -57.2635 0.0000 0.0000 0.0000 0.0000 T0375 T0375.try8-opt2 -0.3889 -2.8528 -2.4639 1.8090 1.8112 0.0022 1.6352 1.6352 0.0000 -54.1385 -54.1385 0.0000 0.0000 0.0000 0.0000 T0375 T0375.try8-opt2.gromacs0 -0.7574 -3.2621 -2.5047 1.8079 1.8091 0.0012 1.6345 1.6345 0.0000 -53.9696 -53.9696 0.0000 0.0000 0.0000 0.0000 T0375 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-71.6312 -71.6312 0.0000 0.0000 0.0000 0.0000 T0380 T0380.try5-opt2.gromacs0 -183.3005 -182.3102 0.9903 1.1751 1.1678 -0.0073 0.9491 0.9491 0.0000 -71.2766 -71.2766 0.0000 0.0000 0.0000 0.0000 T0380 T0380.try6-opt2 5.2992 4.5965 -0.7027 1.8107 1.8101 -0.0006 1.6756 1.6756 0.0000 -51.7730 -51.7730 0.0000 0.0000 0.0000 0.0000 T0380 T0380.try6-opt2.gromacs0 3.5314 0.2633 -3.2681 1.8104 1.8039 -0.0065 1.6747 1.6747 0.0000 -52.4823 -52.4823 0.0000 0.0000 0.0000 0.0000 T0380 T0380.try7-opt2 -60.6379 -67.8914 -7.2535 1.4897 1.4927 0.0030 1.2886 1.2886 0.0000 -61.3475 -61.3475 0.0000 0.0000 0.0000 0.0000 T0380 T0380.try7-opt2.gromacs0 -57.0318 -60.8756 -3.8438 1.4895 1.4934 0.0039 1.2881 1.2881 0.0000 -60.9929 -60.9929 0.0000 0.0000 0.0000 0.0000 T0380 T0380.try8-opt2 -49.7820 -51.7516 -1.9696 1.6139 1.6169 0.0030 1.4545 1.4545 0.0000 -59.9291 -59.9291 0.0000 0.0000 0.0000 0.0000 T0380 T0380.try8-opt2.gromacs0 -49.9927 -57.4450 -7.4523 1.6139 1.6170 0.0031 1.4533 1.4533 0.0000 -59.3972 -59.3972 0.0000 0.0000 0.0000 0.0000 T0380 T0380.try9-opt2 -132.8807 -137.8702 -4.9895 1.4827 1.4761 -0.0066 1.3198 1.3198 0.0000 -69.8582 -69.8582 0.0000 0.0000 0.0000 0.0000 T0380 T0380.try9-opt2.gromacs0 -130.0110 -134.0394 -4.0284 1.4830 1.4736 -0.0094 1.3188 1.3188 0.0000 -69.6809 -69.6809 0.0000 0.0000 0.0000 0.0000 T0380 tr380.gromacs0 -262.6510 -262.4506 0.2004 0.6845 0.6902 0.0057 0.3543 0.3543 0.0000 -84.3972 -84.3972 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try1-opt2 217.5903 219.0803 1.4900 2.4187 2.4143 -0.0044 2.3536 2.3536 0.0000 -23.5887 -23.5887 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try1-opt2.gromacs0 216.8431 217.7382 0.8951 2.4186 2.4216 0.0030 2.3531 2.3531 0.0000 -23.7903 -23.7903 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try10-opt2 214.9764 212.9582 -2.0182 2.6465 2.6479 0.0014 2.6150 2.6150 0.0000 -19.9597 -19.9597 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try10-opt2.gromacs0 224.2920 223.1660 -1.1260 2.6461 2.6489 0.0028 2.6150 2.6150 0.0000 -19.3548 -19.3548 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try11-opt2 291.2085 289.0315 -2.1770 2.8325 2.8345 0.0020 2.7912 2.7912 0.0000 -15.1210 -15.1210 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try11-opt2.gromacs0 289.4528 288.9481 -0.5047 2.8325 2.8366 0.0041 2.7913 2.7913 0.0000 -15.3226 -15.3226 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try12-opt2 262.3368 262.9006 0.5638 2.7898 2.7904 0.0006 2.7450 2.7450 0.0000 -17.9435 -17.9435 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try12-opt2.gromacs0 258.7217 258.4441 -0.2776 2.7898 2.7936 0.0038 2.7451 2.7451 0.0000 -17.5403 -17.5403 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try13-opt2 248.1702 248.7411 0.5709 2.6514 2.6549 0.0035 2.6045 2.6045 0.0000 -18.5484 -18.5484 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try13-opt2.gromacs0 244.4438 242.6199 -1.8239 2.6512 2.6521 0.0009 2.6048 2.6048 0.0000 -18.3468 -18.3468 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try14-opt2 254.1932 256.3343 2.1411 2.7830 2.7825 -0.0005 2.7463 2.7463 0.0000 -18.5484 -18.5484 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try14-opt2.gromacs0 253.0890 251.6061 -1.4829 2.7831 2.7852 0.0021 2.7461 2.7461 0.0000 -18.7500 -18.7500 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try15-opt2 225.2651 226.7006 1.4355 2.2985 2.2985 0.0000 2.1971 2.1971 0.0000 -28.6290 -28.6290 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try15-opt2.gromacs0 225.2121 227.4627 2.2506 2.2985 2.2999 0.0014 2.1965 2.1965 0.0000 -29.2339 -29.2339 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try16-opt2 274.4455 273.7115 -0.7340 2.8273 2.8288 0.0015 2.7753 2.7753 0.0000 -15.7258 -15.7258 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try16-opt2.gromacs0 279.7799 277.8684 -1.9115 2.8274 2.8278 0.0004 2.7755 2.7755 0.0000 -15.7258 -15.7258 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try17-opt2 245.3603 247.9274 2.5671 2.7477 2.7512 0.0035 2.7025 2.7025 0.0000 -18.3468 -18.3468 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try17-opt2.gromacs0 245.0341 247.8890 2.8549 2.7478 2.7494 0.0016 2.7030 2.7030 0.0000 -18.3468 -18.3468 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try18-opt2 274.6647 276.3591 1.6944 2.9026 2.9078 0.0052 2.8432 2.8432 0.0000 -15.9274 -15.9274 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try18-opt2.gromacs0 277.0134 276.2318 -0.7816 2.9027 2.9062 0.0035 2.8436 2.8436 0.0000 -16.1290 -16.1290 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try19-opt2 261.8448 259.1198 -2.7250 2.8675 2.8708 0.0033 2.8307 2.8307 0.0000 -16.5323 -16.5323 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try19-opt2.gromacs0 261.9575 259.8461 -2.1114 2.8677 2.8733 0.0056 2.8308 2.8308 0.0000 -16.9355 -16.9355 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try2-opt2 236.1257 238.1041 1.9784 2.5721 2.5751 0.0030 2.5212 2.5212 0.0000 -24.3952 -24.3952 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try2-opt2.gromacs0 236.5264 236.6076 0.0812 2.5724 2.5757 0.0033 2.5211 2.5211 0.0000 -23.9919 -23.9919 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try20-opt2 251.0632 248.1472 -2.9160 2.7431 2.7465 0.0034 2.6878 2.6878 0.0000 -17.7419 -17.7419 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try20-opt2.gromacs0 250.9060 246.7192 -4.1868 2.7428 2.7429 0.0001 2.6877 2.6877 0.0000 -17.9435 -17.9435 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try21-opt2 230.0261 232.7556 2.7295 2.4212 2.4289 0.0077 2.3561 2.3561 0.0000 -25.2016 -25.2016 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try21-opt2.gromacs0 226.8503 228.8143 1.9640 2.4212 2.4222 0.0010 2.3560 2.3560 0.0000 -26.4113 -26.4113 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try22-opt2 257.9850 257.5361 -0.4489 2.7809 2.7841 0.0032 2.7291 2.7291 0.0000 -21.1694 -21.1694 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try22-opt2.gromacs0 254.9667 253.9447 -1.0220 2.7809 2.7827 0.0018 2.7297 2.7297 0.0000 -20.9677 -20.9677 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try23-opt2 202.6687 203.3745 0.7058 2.2039 2.2086 0.0047 2.1047 2.1047 0.0000 -27.6210 -27.6210 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try23-opt2.gromacs0 204.8758 204.9617 0.0859 2.2040 2.2030 -0.0010 2.1047 2.1047 0.0000 -27.6210 -27.6210 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try24-opt2 225.2684 222.7299 -2.5385 2.4882 2.4964 0.0082 2.4351 2.4351 0.0000 -25.0000 -25.0000 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try24-opt2.gromacs0 224.6845 221.9394 -2.7451 2.4881 2.4978 0.0097 2.4351 2.4351 0.0000 -25.2016 -25.2016 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try25-opt2 227.1727 227.9744 0.8017 2.3034 2.3001 -0.0033 2.2027 2.2027 0.0000 -28.0242 -28.0242 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try25-opt2.gromacs0 228.0039 228.7419 0.7380 2.3029 2.3032 0.0003 2.2023 2.2023 0.0000 -28.2258 -28.2258 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try26-opt2 225.1367 226.8443 1.7076 2.3016 2.2997 -0.0019 2.1991 2.1991 0.0000 -28.8306 -28.8306 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try26-opt2.gromacs0 226.7685 227.3986 0.6301 2.3015 2.2994 -0.0021 2.1987 2.1987 0.0000 -28.6290 -28.6290 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try27-opt2 204.4570 203.8284 -0.6286 2.2060 2.2014 -0.0046 2.1066 2.1066 0.0000 -27.6210 -27.6210 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try27-opt2.gromacs0 207.1972 206.1402 -1.0570 2.2060 2.2052 -0.0008 2.1069 2.1069 0.0000 -27.6210 -27.6210 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try28-opt2 204.8809 209.2805 4.3996 2.1982 2.1992 0.0010 2.1064 2.1064 0.0000 -27.4194 -27.4194 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try28-opt2.gromacs0 204.6664 206.7826 2.1162 2.1980 2.2021 0.0041 2.1063 2.1063 0.0000 -27.4194 -27.4194 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try3-opt2 222.9588 224.3987 1.4399 2.7421 2.7437 0.0016 2.6878 2.6878 0.0000 -20.1613 -20.1613 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try3-opt2.gromacs0 223.8495 224.9564 1.1069 2.7419 2.7428 0.0009 2.6882 2.6882 0.0000 -20.1613 -20.1613 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try4-opt2 205.1805 203.1198 -2.0607 2.4301 2.4369 0.0068 2.3787 2.3787 0.0000 -25.2016 -25.2016 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try4-opt2.gromacs0 204.4337 199.3590 -5.0747 2.4298 2.4409 0.0111 2.3782 2.3782 0.0000 -25.2016 -25.2016 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try5-opt2 238.7126 238.2462 -0.4664 2.6213 2.6275 0.0062 2.5689 2.5689 0.0000 -21.5726 -21.5726 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try5-opt2.gromacs0 239.4542 236.4553 -2.9989 2.6213 2.6265 0.0052 2.5688 2.5688 0.0000 -21.5726 -21.5726 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try6-opt2 232.3422 231.9683 -0.3739 2.5057 2.5100 0.0043 2.4493 2.4493 0.0000 -22.9839 -22.9839 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try6-opt2.gromacs0 226.8628 225.4241 -1.4387 2.5059 2.5071 0.0012 2.4494 2.4494 0.0000 -23.7903 -23.7903 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try7-opt2 242.1359 240.6043 -1.5316 2.6524 2.6547 0.0023 2.5967 2.5967 0.0000 -18.9516 -18.9516 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try7-opt2.gromacs0 241.3356 238.4659 -2.8697 2.6522 2.6533 0.0011 2.5968 2.5968 0.0000 -19.1532 -19.1532 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try8-opt2 294.5774 294.4793 -0.0981 2.9067 2.9054 -0.0013 2.8878 2.8878 0.0000 -13.7097 -13.7097 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try8-opt2.gromacs0 294.3865 293.5155 -0.8710 2.9064 2.9065 0.0001 2.8872 2.8872 0.0000 -14.1129 -14.1129 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try9-opt2 262.1435 260.2298 -1.9137 2.7699 2.7735 0.0036 2.7234 2.7234 0.0000 -19.5565 -19.5565 0.0000 0.0000 0.0000 0.0000 T0383 T0383.try9-opt2.gromacs0 259.6653 256.1474 -3.5179 2.7699 2.7750 0.0051 2.7233 2.7233 0.0000 -19.5565 -19.5565 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try1-opt2 6.3479 9.5059 3.1580 1.7691 1.7720 0.0029 1.5769 1.5769 0.0000 -54.2219 -54.2219 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try1-opt2.gromacs0 3.4924 5.0467 1.5543 1.7683 1.7697 0.0014 1.5750 1.5750 0.0000 -54.3046 -54.3046 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try10-opt2 6.4176 6.7646 0.3470 1.7841 1.7861 0.0020 1.5948 1.5948 0.0000 -54.1391 -54.1391 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try10-opt2.gromacs0 1.4696 -1.7313 -3.2009 1.7824 1.7856 0.0032 1.5907 1.5907 0.0000 -54.5530 -54.5530 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try11-opt2 -14.1008 -16.2571 -2.1563 1.7306 1.7278 -0.0028 1.5078 1.5078 0.0000 -55.6291 -55.6291 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try11-opt2.gromacs0 -13.1156 -11.8885 1.2271 1.7303 1.7267 -0.0036 1.5081 1.5081 0.0000 -55.2152 -55.2152 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try12-opt2 -50.2364 -44.7829 5.4535 1.6890 1.6843 -0.0047 1.5178 1.5178 0.0000 -57.1192 -57.1192 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try12-opt2.gromacs0 -53.3044 -52.4076 0.8968 1.6868 1.6778 -0.0090 1.5155 1.5155 0.0000 -57.1192 -57.1192 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try13-opt2 -4.9568 -5.8598 -0.9030 1.7540 1.7519 -0.0021 1.5521 1.5521 0.0000 -53.9735 -53.9735 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try13-opt2.gromacs0 -4.0409 -1.5765 2.4644 1.7541 1.7533 -0.0008 1.5525 1.5525 0.0000 -54.0563 -54.0563 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try14-opt2 -7.6956 -6.4853 1.2103 1.7150 1.7197 0.0047 1.5069 1.5069 0.0000 -54.5530 -54.5530 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try14-opt2.gromacs0 -7.2773 -6.0957 1.1816 1.7143 1.7178 0.0035 1.5040 1.5040 0.0000 -54.8013 -54.8013 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try15-opt2 -19.8244 -20.4129 -0.5885 1.9137 1.9134 -0.0003 1.8071 1.8071 0.0000 -53.9735 -53.9735 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try15-opt2.gromacs0 -23.5607 -20.8219 2.7388 1.9126 1.9089 -0.0037 1.8060 1.8060 0.0000 -55.2152 -55.2152 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try16-opt2 -5.1430 -4.9118 0.2312 1.7520 1.7542 0.0022 1.5514 1.5514 0.0000 -54.3874 -54.3874 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try16-opt2.gromacs0 -2.6925 1.9321 4.6246 1.7515 1.7553 0.0038 1.5511 1.5511 0.0000 -54.3046 -54.3046 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try17-opt2 50.2065 52.1295 1.9230 2.4877 2.4844 -0.0033 2.4701 2.4701 0.0000 -51.9868 -51.9868 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try17-opt2.gromacs0 50.0592 49.8364 -0.2228 2.4876 2.4830 -0.0046 2.4700 2.4700 0.0000 -51.8212 -51.8212 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try18-opt2 -51.3206 -50.3208 0.9998 1.6958 1.6919 -0.0039 1.5383 1.5383 0.0000 -57.4503 -57.4503 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try18-opt2.gromacs0 -55.6075 -54.4796 1.1279 1.6951 1.6918 -0.0033 1.5376 1.5376 0.0000 -57.4503 -57.4503 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try19-opt2 -29.1077 -30.0749 -0.9672 1.8181 1.8080 -0.0101 1.6875 1.6875 0.0000 -54.3046 -54.3046 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try19-opt2.gromacs0 -31.5014 -35.4156 -3.9142 1.8179 1.8046 -0.0133 1.6869 1.6869 0.0000 -53.8907 -53.8907 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try2-opt2 -5.2371 -4.3766 0.8605 1.7410 1.7374 -0.0036 1.5222 1.5222 0.0000 -54.1391 -54.1391 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try2-opt2.gromacs0 -6.5776 -2.7529 3.8247 1.7404 1.7397 -0.0007 1.5206 1.5206 0.0000 -55.2152 -55.2152 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try20-opt2 -53.1344 -52.9634 0.1710 1.6671 1.6672 0.0001 1.5044 1.5044 0.0000 -57.2020 -57.2020 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try20-opt2.gromacs0 -52.4862 -50.9547 1.5315 1.6664 1.6692 0.0028 1.5042 1.5042 0.0000 -56.7881 -56.7881 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try21-opt2 -3.1963 -1.6277 1.5686 1.7568 1.7541 -0.0027 1.5526 1.5526 0.0000 -53.8907 -53.8907 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try21-opt2.gromacs0 -3.0239 -1.3760 1.6479 1.7570 1.7554 -0.0016 1.5531 1.5531 0.0000 -54.0563 -54.0563 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try22-opt2 -4.8216 -7.4665 -2.6449 1.7350 1.7448 0.0098 1.5227 1.5227 0.0000 -53.7252 -53.7252 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try22-opt2.gromacs0 -4.3380 -4.4537 -0.1157 1.7348 1.7341 -0.0007 1.5226 1.5226 0.0000 -54.2219 -54.2219 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try23-opt2 -52.4166 -52.0225 0.3941 1.6907 1.6860 -0.0047 1.5327 1.5327 0.0000 -58.0298 -58.0298 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try23-opt2.gromacs0 -55.8530 -55.9550 -0.1020 1.6903 1.6784 -0.0119 1.5314 1.5314 0.0000 -57.2848 -57.2848 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try3-opt2 -4.3242 -5.5511 -1.2269 1.7330 1.7363 0.0033 1.5212 1.5212 0.0000 -53.5596 -53.5596 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try3-opt2.gromacs0 -3.4910 -4.0884 -0.5974 1.7324 1.7334 0.0010 1.5205 1.5205 0.0000 -54.2219 -54.2219 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try4-opt2 -13.4685 -13.0544 0.4141 1.7251 1.7285 0.0034 1.5097 1.5097 0.0000 -54.3046 -54.3046 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try4-opt2.gromacs0 -14.8110 -12.2384 2.5726 1.7250 1.7304 0.0054 1.5094 1.5094 0.0000 -54.6358 -54.6358 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try5-opt2 -4.8307 -6.4771 -1.6464 1.7374 1.7369 -0.0005 1.5258 1.5258 0.0000 -53.7252 -53.7252 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try5-opt2.gromacs0 -5.2411 -1.4935 3.7476 1.7371 1.7368 -0.0003 1.5254 1.5254 0.0000 -54.3874 -54.3874 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try6-opt2 -14.2782 -14.8843 -0.6061 1.7323 1.7239 -0.0084 1.5082 1.5082 0.0000 -55.2980 -55.2980 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try6-opt2.gromacs0 -13.8863 -14.0890 -0.2027 1.7319 1.7308 -0.0011 1.5083 1.5083 0.0000 -54.8013 -54.8013 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try7-opt2 -6.0495 -6.4502 -0.4007 1.7373 1.7342 -0.0031 1.5261 1.5261 0.0000 -53.7252 -53.7252 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try7-opt2.gromacs0 -5.0892 -3.2416 1.8476 1.7373 1.7344 -0.0029 1.5263 1.5263 0.0000 -54.0563 -54.0563 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try8-opt2 -9.1704 -9.6859 -0.5155 1.7311 1.7318 0.0007 1.5137 1.5137 0.0000 -54.8841 -54.8841 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try8-opt2.gromacs0 -11.1664 -7.5646 3.6018 1.7307 1.7328 0.0021 1.5124 1.5124 0.0000 -54.9669 -54.9669 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try9-opt2 0.9670 4.2998 3.3328 2.0083 2.0098 0.0015 1.9216 1.9216 0.0000 -51.8212 -51.8212 0.0000 0.0000 0.0000 0.0000 T0384 T0384.try9-opt2.gromacs0 0.2424 1.8555 1.6131 2.0071 2.0053 -0.0018 1.9184 1.9184 0.0000 -51.8212 -51.8212 0.0000 0.0000 0.0000 0.0000