# cost function cost = # ( 15 * wet6.5(6.5, /log(length)) + 5 * near_backbone(9.65) + 5 * way_back(8.9) + 15 * dry5(5) + 20 * dry6.5(6.5) + 15 * dry8(8) + 5 * dry12(12) + 2 * phobic_fit + 10 * n_ca_c + 20 * bad_peptide + 5 * sidechain + 8 * bystroff + 20 * soft_clashes + 2 * backbone_clashes + 50 * break + 3 * pred_alpha2k + 4 * pred_alpha04 + 5 * pred_alpha06 + 5 * hbond_geom + 10 * hbond_geom_backbone + 50 * hbond_geom_beta + 100 * hbond_geom_beta_pair + 1 * missing_atoms + 10 * deep_knot ) # evaluation function real_cost = # ( 50 * real_hbond + 50 * real_hbond_u + 50 * decoy_hbond + 50 * decoy_hbond_u + 10 * real_NO_hbond + 10 * real_NO_hbond_u + 10 * decoy_NO_hbond + 10 * decoy_NO_hbond_u + 10 * knot + 200 * clens + 0 * rmsd + 35 * log_rmsd + 0 * rmsd_ca + 30 * log_rmsd_ca + 1 * GDT + 1 * smooth_GDT + 0.2 * missing_atoms ) name length wet6.5 near_backbone way_back dry5 dry6.5 dry8 dry12 phobic_fit n_ca_c bad_peptide sidechain bystroff soft_clashes backbone_clashes break pred_alpha2k pred_alpha04 pred_alpha06 hbond_geom hbond_geom_backbone hbond_geom_beta hbond_geom_beta_pair missing_atoms deep_knot cost real_hbond real_hbond_u decoy_hbond decoy_hbond_u real_NO_hbond real_NO_hbond_u decoy_NO_hbond decoy_NO_hbond_u knot clens rmsd log_rmsd rmsd_ca log_rmsd_ca GDT smooth_GDT missing_atoms real_cost 10S 5N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 2ia2A 250 0.4827 1.5574 1.5443 3.0019 2.9884 3.2176 3.3714 6.5191 0.2705 0.7373 -1.1611 -0.2276 0.0007 0.0000 0.0000 0.3030 0.3517 0.2884 -0.7316 -0.4439 -0.1232 -0.0832 126.0000 0.0000 322.7228 -1.0000 -1.0000 -1.0000 -1.0000 -1.0000 -1.0000 -1.0000 -1.0000 0.0000 0.0000 0.0000 -7.0000 0.0000 -7.0000 -100.0000 -100.0000 126.0000 -869.8000 dimer//try9-scwrl 250 0.5118 1.6965 1.7155 3.3055 3.3683 3.6260 3.7234 4.2286 0.1879 0.2193 -5.0963 -0.0509 0.4903 0.0679 0.1307 0.3461 0.4148 0.3550 -0.5688 -0.4037 -0.0925 -0.0548 0.0000 0.0000 207.4853 -0.5745 -0.5892 -0.8416 -0.7150 -0.8405 -0.8121 -0.9160 -0.8478 0.0000 0.3118 8.7701 2.1713 8.5020 2.1403 -56.7000 -54.1460 0.0000 -78.4581 dimer//try6-scwrl 250 0.5044 1.7270 1.7147 3.4309 3.3891 3.7115 3.6698 4.0457 0.1889 0.2301 -4.9986 -0.0478 0.9180 0.3245 0.1603 0.4208 0.4799 0.4288 -0.5581 -0.3816 -0.0898 -0.0449 0.0000 0.0000 224.0137 -0.5636 -0.5851 -0.8551 -0.7351 -0.7900 -0.7718 -0.9329 -0.8740 0.0000 0.3558 8.6485 2.1574 8.3516 2.1225 -55.7000 -53.3227 0.0000 -69.3136 4mer//try3-al4 248 0.5072 1.7236 1.6715 3.2434 3.2740 3.5304 3.6617 4.4309 0.2940 0.1901 -4.5589 -0.0949 0.5440 0.1019 0.0136 0.3247 0.4112 0.3732 -0.4701 -0.3294 -0.0921 -0.0572 16.0000 0.0000 218.2995 -0.6117 -0.5685 -0.6899 -0.7105 -0.8373 -0.7785 -0.7882 -0.8286 0.0000 0.3723 7.2185 1.9767 6.8690 1.9270 -56.4000 -53.3032 16.0000 -66.3990 4mer//try3-al4.unpack 248 0.5072 1.7236 1.6715 3.2434 3.2740 3.5304 3.6617 4.4309 0.2940 0.1901 -4.5589 -0.0949 0.5440 0.1019 0.0136 0.3247 0.4112 0.3732 -0.4701 -0.3294 -0.0921 -0.0572 16.0000 0.0000 218.2995 -0.6117 -0.5685 -0.6899 -0.7105 -0.8373 -0.7785 -0.7882 -0.8286 0.0000 0.3723 7.2185 1.9767 6.8690 1.9270 -56.4000 -53.3032 16.0000 -66.3990 dimer//from-4mer-try3-al4 248 0.5072 1.7236 1.6715 3.2434 3.2740 3.5304 3.6617 4.4309 0.2940 0.1901 -4.5589 -0.0949 0.5440 0.1019 0.0136 0.3247 0.4112 0.3732 -0.4701 -0.3294 -0.0921 -0.0572 16.0000 0.0000 218.2995 -0.6117 -0.5685 -0.6899 -0.7105 -0.8373 -0.7785 -0.7882 -0.8286 0.0000 0.3723 7.2185 1.9767 6.8690 1.9270 -56.4000 -53.3032 16.0000 -66.3990 dimer//try5-scwrl 248 0.5012 1.7230 1.6544 3.2051 3.2333 3.5073 3.6216 4.5102 0.2777 0.1890 -4.6641 -0.1021 0.5058 0.1094 0.0136 0.3722 0.4339 0.3998 -0.4848 -0.3256 -0.0922 -0.0572 16.0000 0.0000 215.1584 -0.6083 -0.5643 -0.6969 -0.6963 -0.8315 -0.7718 -0.7920 -0.8321 0.0000 0.3740 7.1824 1.9716 6.8585 1.9255 -56.4000 -53.3148 16.0000 -65.5128 dimer//try4-scwrl 248 0.5022 1.7235 1.6630 3.2114 3.2596 3.5324 3.6580 4.7804 0.2774 0.1864 -4.6150 -0.1213 0.5129 0.1094 0.0136 0.3579 0.4135 0.3766 -0.4728 -0.3203 -0.0922 -0.0572 16.0000 0.0000 216.9856 -0.6083 -0.5643 -0.6915 -0.6891 -0.8315 -0.7718 -0.7920 -0.8321 0.0000 0.3710 7.1862 1.9722 6.8539 1.9248 -56.4000 -53.3200 16.0000 -65.4817 dimer//try8-scwrl 248 0.5059 1.7220 1.6760 3.3275 3.1754 3.4578 3.5555 4.3005 0.3115 0.1871 -4.4786 -0.0766 0.9199 0.1660 0.0136 0.4092 0.4774 0.4331 -0.4862 -0.3328 -0.0947 -0.0572 16.0000 0.0000 224.5906 -0.6177 -0.5643 -0.6984 -0.6907 -0.8476 -0.7718 -0.8006 -0.8333 0.0000 0.3808 7.2263 1.9777 6.8365 1.9223 -56.4000 -53.2940 16.0000 -64.5287 dimer//try7-scwrl 247 0.5017 1.7278 1.6645 3.1665 3.1888 3.4615 3.5743 4.4095 0.2821 0.2321 -4.5623 -0.1029 0.5301 0.1208 0.0136 0.3829 0.4426 0.3852 -0.4828 -0.3310 -0.0922 -0.0572 22.0000 0.0000 220.5115 -0.6176 -0.5602 -0.6851 -0.6979 -0.8475 -0.7651 -0.7958 -0.8394 0.0000 0.3853 7.3200 1.9906 6.9459 1.9381 -55.8000 -52.9684 22.0000 -60.0033 dimer//try2-opt1 250 0.5096 1.6515 1.6582 3.0995 3.0456 3.3643 3.4657 2.8637 0.3016 0.0884 -4.9962 -0.1338 0.2367 0.0151 0.0053 0.2182 0.2599 0.2191 -0.5611 -0.3922 -0.1062 -0.0709 0.0000 0.0000 172.5388 -0.6955 -0.6515 -0.7807 -0.7576 -0.8865 -0.8456 -0.8660 -0.8803 0.0000 0.4745 7.5282 2.0187 7.0706 1.9559 -53.3000 -51.5230 0.0000 -59.6260 dimer//try8-opt1-scwrl 250 0.5056 1.6356 1.6465 3.1352 3.0948 3.5124 3.6250 3.7801 0.2967 0.0950 -5.2379 -0.1651 0.4271 0.0491 0.0049 0.3694 0.4124 0.3612 -0.5501 -0.3891 -0.0990 -0.0628 0.0000 0.0000 184.2215 -0.6924 -0.6598 -0.8708 -0.7938 -0.9236 -0.8658 -0.9286 -0.9130 0.0000 0.4330 9.4896 2.2502 9.0343 2.2010 -52.9000 -49.9990 0.0000 -58.6611 dimer//try2-opt2.unpack.gromacs0 250 0.5041 1.6555 1.6359 3.0751 3.0282 3.3434 3.4665 2.8850 0.1826 0.1992 -4.6546 -0.1591 0.0386 0.0151 0.0038 0.3031 0.3574 0.3175 -0.6387 -0.4162 -0.1112 -0.0781 0.0000 0.0000 169.4167 -0.6956 -0.6805 -0.7593 -0.7336 -0.8737 -0.8658 -0.8852 -0.8865 0.0000 0.4683 7.5712 2.0244 7.1233 1.9634 -52.7000 -50.3365 0.0000 -58.1861 dimer//try8-opt1 250 0.5061 1.6348 1.6459 3.1119 3.1033 3.5176 3.6265 3.8292 0.2964 0.0950 -5.0298 -0.1651 0.3033 0.0491 0.0049 0.3694 0.4126 0.3614 -0.5508 -0.3891 -0.0990 -0.0628 0.0000 0.0000 182.7880 -0.6924 -0.6598 -0.8623 -0.7857 -0.9236 -0.8658 -0.9285 -0.9130 0.0000 0.4330 9.4935 2.2506 9.0343 2.2010 -52.8000 -49.9976 0.0000 -57.7152 dimer//try2-opt2 250 0.5060 1.6356 1.6562 3.0596 3.0121 3.3359 3.4654 2.8866 0.2969 0.0948 -5.1697 -0.1491 0.1706 0.0151 0.0106 0.1887 0.2361 0.1975 -0.6028 -0.4195 -0.1115 -0.0861 0.0000 0.0000 166.2261 -0.6864 -0.6598 -0.7976 -0.7512 -0.8969 -0.8725 -0.8812 -0.8767 0.0000 0.4749 7.5753 2.0249 7.1268 1.9639 -52.0000 -50.0405 0.0000 -57.3045 dimer//try2-opt2.unpack 250 0.5060 1.6356 1.6562 3.0596 3.0121 3.3359 3.4654 2.8866 0.2969 0.0948 -5.1697 -0.1491 0.1706 0.0151 0.0106 0.1887 0.2361 0.1975 -0.6028 -0.4195 -0.1115 -0.0861 0.0000 0.0000 166.2261 -0.6864 -0.6598 -0.7976 -0.7512 -0.8969 -0.8725 -0.8812 -0.8767 0.0000 0.4749 7.5753 2.0249 7.1268 1.9639 -52.0000 -50.0405 0.0000 -57.3045 dimer//try2-opt1-scwrl 250 0.5002 1.6515 1.6582 3.1230 3.0715 3.3701 3.4709 2.8587 0.3016 0.0884 -5.3683 -0.1338 0.4104 0.0151 0.0053 0.2182 0.2599 0.2191 -0.5542 -0.3922 -0.1062 -0.0709 0.0000 0.0000 175.0185 -0.6553 -0.6349 -0.7641 -0.7475 -0.8865 -0.8456 -0.8660 -0.8803 0.0000 0.4745 7.5099 2.0162 7.0706 1.9559 -53.3000 -51.5230 0.0000 -55.5398 dimer//try2-opt2.unpack.gromacs0.repack-nonPC 250 0.5050 1.6555 1.6359 3.0724 3.0286 3.3554 3.4687 2.9047 0.1826 0.1992 -4.7863 -0.1591 0.0325 0.0151 0.0038 0.3031 0.3574 0.3175 -0.6197 -0.4162 -0.1112 -0.0781 0.0000 0.0000 168.9424 -0.6608 -0.6639 -0.7351 -0.7356 -0.8737 -0.8658 -0.8852 -0.8865 0.0000 0.4683 7.5028 2.0153 7.1233 1.9634 -52.7000 -50.3365 0.0000 -54.8173 dimer//try10-opt2.unpack.gromacs0.repack-nonPC 250 0.4987 1.6258 1.6729 3.0750 3.0956 3.4633 3.5914 3.5506 0.2141 0.1998 -4.6105 -0.1446 0.0209 0.0038 0.0113 0.4661 0.5197 0.4639 -0.6091 -0.4049 -0.1078 -0.0766 0.0000 0.0000 177.5827 -0.7209 -0.6805 -0.8186 -0.7816 -0.8945 -0.8456 -0.9486 -0.9259 0.0000 0.4237 9.6532 2.2673 9.2153 2.2209 -50.7000 -47.3359 0.0000 -53.5381 dimer//try2-opt2.repack-nonPC 250 0.5058 1.6356 1.6562 3.0880 3.0436 3.3597 3.4744 2.9179 0.2969 0.0948 -5.0099 -0.1491 0.0836 0.0151 0.0106 0.1887 0.2361 0.1975 -0.6198 -0.4195 -0.1115 -0.0861 0.0000 0.0000 166.7183 -0.6611 -0.6515 -0.7614 -0.7196 -0.8969 -0.8725 -0.8812 -0.8767 0.0000 0.4749 7.4601 2.0096 7.1268 1.9639 -52.0000 -50.0405 0.0000 -52.7671 dimer//try8-opt2 250 0.5047 1.6255 1.6607 3.0580 3.0609 3.4523 3.5927 3.6180 0.3137 0.1161 -5.2770 -0.1499 0.2601 0.0566 0.0243 0.1245 0.1604 0.1171 -0.5746 -0.3938 -0.1057 -0.0685 0.0000 0.0000 175.1298 -0.6901 -0.6432 -0.8752 -0.7879 -0.8931 -0.8255 -0.9334 -0.9248 0.0000 0.4345 9.5448 2.2560 9.0725 2.2052 -51.3000 -47.2903 0.0000 -52.1486 dimer//try8-opt2.unpack 250 0.5047 1.6255 1.6607 3.0580 3.0609 3.4523 3.5927 3.6180 0.3137 0.1161 -5.2770 -0.1499 0.2601 0.0566 0.0243 0.1245 0.1604 0.1171 -0.5746 -0.3938 -0.1057 -0.0685 0.0000 0.0000 175.1298 -0.6901 -0.6432 -0.8752 -0.7879 -0.8931 -0.8255 -0.9334 -0.9248 0.0000 0.4345 9.5448 2.2560 9.0725 2.2052 -51.3000 -47.2903 0.0000 -52.1486 dimer//try8-opt2.unpack.gromacs0 250 0.5072 1.6293 1.6616 3.0582 3.0773 3.4594 3.5954 3.6188 0.2378 0.2236 -4.4805 -0.1383 0.0862 0.0151 0.0197 0.4570 0.5166 0.4585 -0.5985 -0.3967 -0.1076 -0.0722 0.0000 0.0000 180.8408 -0.6868 -0.6515 -0.8716 -0.7696 -0.8795 -0.8255 -0.9547 -0.9179 0.0000 0.4325 9.5409 2.2556 9.0727 2.2053 -51.2000 -47.4101 0.0000 -51.7563 model1-scwrl 250 0.5042 1.6216 1.6704 3.1024 3.0772 3.4514 3.6057 3.5727 0.2872 0.1118 -5.6532 -0.1604 0.2490 0.0189 0.0185 0.1381 0.1777 0.1340 -0.5716 -0.3981 -0.1071 -0.0744 0.0000 0.0000 172.7116 -0.6817 -0.6556 -0.8594 -0.7959 -0.8936 -0.8456 -0.9408 -0.9259 0.0000 0.4295 9.6599 2.2680 9.2153 2.2209 -50.0000 -47.0568 0.0000 -50.8469 dimer//try10-opt2.repack-nonPC 250 0.4971 1.6207 1.6712 3.0749 3.0977 3.4717 3.5925 3.5654 0.2873 0.1118 -5.0754 -0.1604 0.0822 0.0189 0.0185 0.1381 0.1777 0.1340 -0.5831 -0.3982 -0.1071 -0.0744 0.0000 0.0000 172.3247 -0.6977 -0.6763 -0.8119 -0.7950 -0.8936 -0.8456 -0.9407 -0.9259 0.0000 0.4294 9.6785 2.2699 9.2153 2.2209 -50.0000 -47.0573 0.0000 -50.2038 model3.ts-submitted 246 0.4999 1.7094 1.6624 3.2209 3.2397 3.5009 3.6394 5.3084 0.2930 0.2647 -4.5075 -0.0963 0.4058 0.0038 0.0136 0.3314 0.4189 0.3806 -0.4640 -0.3233 -0.0889 -0.0572 30.0000 1.0000 241.3654 -0.6032 -0.5560 -0.6865 -0.7074 -0.8226 -0.7584 -0.7849 -0.8261 1.0000 0.3764 7.2358 1.9790 6.8847 1.9293 -56.0000 -52.9101 30.0000 -50.0637 dimer//try10-opt2.unpack.gromacs0 250 0.4931 1.6258 1.6729 3.0574 3.0934 3.4668 3.5937 3.5647 0.2141 0.1998 -4.6344 -0.1446 0.0207 0.0038 0.0113 0.4661 0.5197 0.4639 -0.6088 -0.4049 -0.1078 -0.0766 0.0000 0.0000 177.1611 -0.6863 -0.6639 -0.8102 -0.7573 -0.8945 -0.8456 -0.9486 -0.9259 0.0000 0.4237 9.6735 2.2694 9.2153 2.2209 -50.7000 -47.3359 0.0000 -49.2738 model3-scwrl 246 0.4975 1.7094 1.6624 3.1945 3.2280 3.5002 3.6400 5.3054 0.2930 0.2647 -4.5546 -0.0963 0.3930 0.0038 0.0136 0.3314 0.4189 0.3806 -0.4692 -0.3225 -0.0889 -0.0572 30.0000 1.0000 240.1756 -0.6032 -0.5560 -0.6803 -0.6968 -0.8226 -0.7584 -0.7849 -0.8235 1.0000 0.3764 7.2392 1.9795 6.8847 1.9293 -56.0000 -52.9101 30.0000 -49.1812 dimer//try10-opt2 250 0.4912 1.6207 1.6712 3.0492 3.0912 3.4689 3.5930 3.5657 0.2873 0.1118 -5.1681 -0.1604 0.0781 0.0189 0.0185 0.1381 0.1777 0.1340 -0.5859 -0.3982 -0.1071 -0.0744 0.0000 0.0000 171.1195 -0.6862 -0.6639 -0.8027 -0.7861 -0.8936 -0.8456 -0.9407 -0.9259 0.0000 0.4294 9.6764 2.2697 9.2153 2.2209 -50.0000 -47.0573 0.0000 -48.1066 dimer//try10-opt2.unpack 250 0.4912 1.6207 1.6712 3.0492 3.0912 3.4689 3.5930 3.5657 0.2873 0.1118 -5.1681 -0.1604 0.0781 0.0189 0.0185 0.1381 0.1777 0.1340 -0.5859 -0.3982 -0.1071 -0.0744 0.0000 0.0000 171.1195 -0.6862 -0.6639 -0.8027 -0.7861 -0.8936 -0.8456 -0.9407 -0.9259 0.0000 0.4294 9.6764 2.2697 9.2153 2.2209 -50.0000 -47.0573 0.0000 -48.1066 model1.ts-submitted 250 0.4913 1.6216 1.6704 3.0490 3.0914 3.4679 3.5929 3.5657 0.2872 0.1118 -5.1673 -0.1604 0.0781 0.0189 0.0185 0.1381 0.1777 0.1340 -0.5858 -0.3981 -0.1071 -0.0744 0.0000 0.0000 171.1111 -0.6862 -0.6639 -0.8027 -0.7861 -0.8936 -0.8456 -0.9408 -0.9259 0.0000 0.4295 9.6764 2.2697 9.2153 2.2209 -50.0000 -47.0568 0.0000 -48.1000 dimer//try10-opt1 250 0.4941 1.6296 1.6676 3.0663 3.0929 3.4641 3.5980 3.6075 0.2973 0.1166 -5.1465 -0.1604 0.0973 0.0226 0.0211 0.1411 0.1808 0.1370 -0.5849 -0.3924 -0.1075 -0.0715 0.0000 0.0000 172.7145 -0.6824 -0.6473 -0.8038 -0.7889 -0.8931 -0.8255 -0.9434 -0.9323 0.0000 0.4294 9.6201 2.2639 9.1733 2.2163 -50.3000 -47.1178 0.0000 -47.8712 dimer//try10-opt1-scwrl 250 0.5096 1.6296 1.6676 3.0655 3.0891 3.4556 3.6094 3.6286 0.2973 0.1166 -5.5552 -0.1604 0.2744 0.0226 0.0211 0.1411 0.1808 0.1370 -0.5672 -0.3924 -0.1075 -0.0715 0.0000 0.0000 174.4184 -0.6602 -0.6266 -0.8469 -0.7846 -0.8931 -0.8255 -0.9434 -0.9323 0.0000 0.4294 9.5899 2.2607 9.1733 2.2163 -50.3000 -47.1179 0.0000 -47.7769 dimer//try8-opt2.unpack.gromacs0.repack-nonPC 250 0.5059 1.6293 1.6616 3.0824 3.1039 3.4635 3.5936 3.6195 0.2378 0.2236 -4.3894 -0.1383 0.0541 0.0151 0.0197 0.4570 0.5166 0.4585 -0.5959 -0.3967 -0.1076 -0.0722 0.0000 0.0000 181.5973 -0.6607 -0.6473 -0.8106 -0.7673 -0.8795 -0.8255 -0.9547 -0.9179 0.0000 0.4325 9.4966 2.2509 9.0727 2.2053 -51.2000 -47.4101 0.0000 -47.2439 dimer//try8-opt2.repack-nonPC 250 0.4963 1.6255 1.6607 3.0784 3.0966 3.4659 3.5908 3.5935 0.3137 0.1161 -5.0519 -0.1499 0.1362 0.0566 0.0243 0.1245 0.1604 0.1171 -0.5842 -0.3938 -0.1057 -0.0685 0.0000 0.0000 174.7670 -0.6811 -0.6432 -0.7857 -0.7750 -0.8931 -0.8255 -0.9334 -0.9248 0.0000 0.4345 9.5233 2.2537 9.0725 2.2052 -51.3000 -47.2903 0.0000 -46.6569 T0381.try5-opt1.pdb.gz 250 0.5293 1.6945 1.7085 3.0538 3.0574 3.3068 3.5222 1.2550 0.2790 0.1885 -5.4024 -0.1780 0.3338 0.0340 0.0524 0.3235 0.3234 0.2690 -0.6469 -0.4471 -0.1169 -0.0864 0.0000 0.0000 170.5372 -0.6465 -0.6432 -0.8343 -0.7330 -0.9239 -0.8658 -0.9264 -0.8873 0.0000 0.4102 13.5742 2.6082 13.2900 2.5870 -59.4000 -54.6113 0.0000 -41.9531 T0381.try5-opt1-scwrl.pdb.gz 250 0.5233 1.6945 1.7085 3.1029 3.0641 3.3386 3.5217 1.2320 0.2790 0.1885 -5.5229 -0.1780 0.3587 0.0340 0.0524 0.3235 0.3234 0.2690 -0.6488 -0.4471 -0.1169 -0.0864 0.0000 0.0000 171.6311 -0.6318 -0.6390 -0.8473 -0.7225 -0.9239 -0.8658 -0.9264 -0.8873 0.0000 0.4102 13.6135 2.6111 13.2900 2.5870 -59.4000 -54.6113 0.0000 -41.0328 dimer//try7-opt1 250 0.5034 1.6523 1.6775 3.1585 3.2128 3.5557 3.6775 3.9636 0.3066 0.1032 -5.1280 -0.1531 0.1793 0.0226 0.0079 0.3020 0.3484 0.2828 -0.5505 -0.4079 -0.1084 -0.0827 0.0000 0.0000 180.9672 -0.6555 -0.6307 -0.8335 -0.7979 -0.8841 -0.8322 -0.9250 -0.8921 0.0000 0.4408 11.0333 2.4009 10.2092 2.3233 -51.9000 -49.6933 0.0000 -40.9190 align1 243 0.4625 1.5647 1.5128 2.8889 2.8396 3.1000 3.1991 11.6789 1.1776 0.9654 41.0230 -0.0822 0.4246 0.0830 0.0000 0.2505 0.3135 0.2805 -0.4578 -0.3205 -0.0941 -0.0572 186.0000 0.0000 625.9839 -0.6156 -0.5602 -0.7009 -0.7059 -0.8440 -0.7651 -0.7958 -0.8248 0.0000 0.3582 6.8582 1.9254 6.5568 1.8805 -56.5000 -53.2812 186.0000 -38.5586 dimer//dimer-1mkmA-1mkm 243 0.4623 1.5638 1.5130 2.8900 2.8395 3.1014 3.1991 11.6446 1.1783 0.9653 40.7942 -0.0822 0.4246 0.0830 0.0000 0.2513 0.3145 0.2813 -0.4578 -0.3205 -0.0941 -0.0572 186.0000 0.0000 624.8240 -0.6156 -0.5602 -0.7008 -0.7059 -0.8440 -0.7651 -0.7957 -0.8248 0.0000 0.3582 6.8582 1.9254 6.5568 1.8805 -56.5000 -53.2746 186.0000 -38.5451 dimer//try4-opt2.unpack.gromacs0.repack-nonPC 250 0.4717 1.6107 1.6401 3.0767 3.1287 3.5296 3.7034 6.4884 0.1760 0.2037 -5.0602 -0.1465 0.0364 0.0189 0.0144 0.2244 0.2462 0.2174 -0.6342 -0.4501 -0.1075 -0.0779 0.0000 0.0000 179.2489 -0.6714 -0.6639 -0.8429 -0.7594 -0.9137 -0.8658 -0.9086 -0.8421 0.0000 0.4700 11.2354 2.4191 10.7692 2.3767 -53.0000 -50.6892 0.0000 -35.9100 dimer//try7-opt1-scwrl 250 0.4971 1.6523 1.6775 3.1502 3.2198 3.5613 3.6863 4.0116 0.3065 0.1032 -5.3621 -0.1531 0.1931 0.0226 0.0079 0.3020 0.3484 0.2828 -0.5596 -0.4079 -0.1084 -0.0827 0.0000 0.0000 180.1710 -0.6076 -0.6100 -0.8338 -0.7565 -0.8841 -0.8322 -0.9250 -0.8921 0.0000 0.4408 10.9959 2.3975 10.2092 2.3233 -51.8000 -49.6954 0.0000 -35.4578 dimer//try7-opt2.unpack.gromacs0.repack-nonPC 250 0.5022 1.6596 1.6710 3.1182 3.1779 3.4996 3.6369 3.3182 0.2052 0.2177 -4.7149 -0.1586 0.0307 0.0075 0.0145 0.3853 0.4452 0.3788 -0.6246 -0.4157 -0.1100 -0.0813 0.0000 0.0000 178.6712 -0.6716 -0.6680 -0.8286 -0.7707 -0.8711 -0.8389 -0.9377 -0.9111 0.0000 0.4555 11.3082 2.4255 10.5379 2.3550 -51.1000 -48.1799 0.0000 -35.1841 dimer//try4-opt2.repack-nonPC 250 0.4726 1.6102 1.6481 3.0701 3.1350 3.5364 3.7045 6.4922 0.3288 0.0953 -5.3081 -0.1541 0.0790 0.0151 0.0142 0.0742 0.0597 0.0437 -0.6391 -0.4469 -0.1073 -0.0787 0.0000 0.0000 176.2018 -0.7088 -0.6805 -0.7971 -0.7327 -0.9137 -0.8658 -0.8929 -0.8377 0.0000 0.4705 11.2232 2.4180 10.7693 2.3767 -52.5000 -50.4043 0.0000 -33.9310 dimer//try4-opt2.unpack.gromacs0 250 0.4837 1.6107 1.6401 3.0660 3.1100 3.5237 3.7068 6.4807 0.1760 0.2037 -5.1397 -0.1465 0.0437 0.0189 0.0144 0.2244 0.2462 0.2174 -0.6508 -0.4501 -0.1075 -0.0779 0.0000 0.0000 178.4720 -0.6834 -0.6598 -0.8154 -0.7339 -0.9137 -0.8658 -0.9086 -0.8421 0.0000 0.4700 11.2414 2.4196 10.7692 2.3767 -53.0000 -50.6892 0.0000 -33.6321 dimer//try4-opt2 250 0.4773 1.6102 1.6481 3.0450 3.1028 3.5225 3.7104 6.4801 0.3288 0.0953 -5.7036 -0.1541 0.1642 0.0151 0.0142 0.0742 0.0597 0.0437 -0.6208 -0.4469 -0.1073 -0.0787 0.0000 0.0000 174.8656 -0.6786 -0.6639 -0.8291 -0.7418 -0.9137 -0.8658 -0.8929 -0.8377 0.0000 0.4705 11.2438 2.4198 10.7693 2.3767 -52.5000 -50.4043 0.0000 -33.5825 dimer//try4-opt2.unpack 250 0.4773 1.6102 1.6481 3.0450 3.1028 3.5225 3.7104 6.4801 0.3288 0.0953 -5.7036 -0.1541 0.1642 0.0151 0.0142 0.0742 0.0597 0.0437 -0.6208 -0.4469 -0.1073 -0.0787 0.0000 0.0000 174.8656 -0.6786 -0.6639 -0.8291 -0.7418 -0.9137 -0.8658 -0.8929 -0.8377 0.0000 0.4705 11.2438 2.4198 10.7693 2.3767 -52.5000 -50.4043 0.0000 -33.5825 dimer//try4-opt1-scwrl 250 0.4879 1.6266 1.6497 3.1047 3.1353 3.5402 3.7277 6.8325 0.2883 0.0899 -5.5830 -0.1088 0.2228 0.0189 0.0094 0.1605 0.1517 0.1297 -0.5852 -0.4144 -0.0963 -0.0697 0.0000 0.0000 182.1191 -0.6748 -0.6598 -0.8116 -0.7548 -0.9116 -0.8591 -0.8792 -0.8581 0.0000 0.4739 11.2247 2.4181 10.7481 2.3747 -52.6000 -50.4573 0.0000 -32.5302 dimer//try7-opt2.unpack.gromacs0 250 0.4993 1.6596 1.6710 3.1109 3.1666 3.5017 3.6314 3.3200 0.2052 0.2177 -4.6307 -0.1586 0.0445 0.0075 0.0145 0.3853 0.4452 0.3788 -0.6081 -0.4157 -0.1100 -0.0813 0.0000 0.0000 179.0783 -0.6330 -0.6432 -0.8483 -0.7463 -0.8711 -0.8389 -0.9377 -0.9111 0.0000 0.4555 11.3343 2.4278 10.5379 2.3550 -51.1000 -48.1799 0.0000 -31.6929 model2-scwrl 250 0.5105 1.6409 1.6700 3.1134 3.1691 3.4957 3.6295 3.2942 0.3306 0.1030 -5.6092 -0.1486 0.2523 0.0226 0.0109 0.2443 0.2755 0.2143 -0.5829 -0.4260 -0.1103 -0.0851 0.0000 0.0000 174.9370 -0.6247 -0.6390 -0.8346 -0.7766 -0.8856 -0.8523 -0.9308 -0.8944 0.0000 0.4582 11.2785 2.4229 10.5404 2.3552 -51.0000 -48.0257 0.0000 -31.3138 dimer//try7-opt2.repack-nonPC 250 0.5046 1.6409 1.6691 3.1029 3.1819 3.5087 3.6321 3.3132 0.3301 0.1029 -4.8822 -0.1469 0.0746 0.0226 0.0108 0.2962 0.3278 0.2653 -0.6166 -0.4260 -0.1103 -0.0851 0.0000 0.0000 175.7237 -0.6483 -0.6515 -0.8002 -0.7512 -0.8856 -0.8523 -0.9308 -0.8944 0.0000 0.4582 11.3498 2.4292 10.5404 2.3552 -51.0000 -48.0285 0.0000 -29.9029 dimer//try4-opt1 250 0.4856 1.6266 1.6486 3.0880 3.1331 3.5407 3.7257 6.8224 0.2886 0.0899 -5.3420 -0.1088 0.2228 0.0189 0.0093 0.1593 0.1504 0.1284 -0.5850 -0.4144 -0.0963 -0.0697 0.0000 0.0000 182.9551 -0.6725 -0.6473 -0.7909 -0.7343 -0.9116 -0.8591 -0.8792 -0.8581 0.0000 0.4739 11.2552 2.4208 10.7481 2.3747 -52.6000 -50.4526 0.0000 -29.6344 dimer//try7-opt2 250 0.4934 1.6409 1.6691 3.0973 3.1643 3.4980 3.6288 3.3184 0.3301 0.1029 -5.3304 -0.1469 0.1601 0.0226 0.0108 0.2962 0.3278 0.2653 -0.5922 -0.4260 -0.1103 -0.0851 0.0000 0.0000 174.5449 -0.6128 -0.6307 -0.8392 -0.7512 -0.8856 -0.8523 -0.9308 -0.8944 0.0000 0.4582 11.3385 2.4282 10.5404 2.3552 -51.0000 -48.0285 0.0000 -29.0757 dimer//try7-opt2.unpack 250 0.4934 1.6409 1.6691 3.0973 3.1643 3.4980 3.6288 3.3184 0.3301 0.1029 -5.3304 -0.1469 0.1601 0.0226 0.0108 0.2962 0.3278 0.2653 -0.5922 -0.4260 -0.1103 -0.0851 0.0000 0.0000 174.5449 -0.6128 -0.6307 -0.8392 -0.7512 -0.8856 -0.8523 -0.9308 -0.8944 0.0000 0.4582 11.3385 2.4282 10.5404 2.3552 -51.0000 -48.0285 0.0000 -29.0757 model2.ts-submitted 250 0.4934 1.6409 1.6700 3.0968 3.1640 3.4979 3.6287 3.3184 0.3306 0.1030 -5.3362 -0.1486 0.1601 0.0226 0.0109 0.2443 0.2755 0.2143 -0.5923 -0.4260 -0.1103 -0.0851 0.0000 0.0000 173.8779 -0.6128 -0.6307 -0.8391 -0.7512 -0.8856 -0.8523 -0.9308 -0.8944 0.0000 0.4582 11.3385 2.4282 10.5404 2.3552 -51.0000 -48.0257 0.0000 -29.0731 dimer//dimer-2g7uA-2g7u 248 0.4425 1.4458 1.4710 2.8957 2.9022 3.0784 3.2299 11.4581 3.1373 1.2397 95.7969 -0.0909 0.2623 0.0000 0.0000 0.2413 0.3088 0.2446 -0.5627 -0.3990 -0.0959 -0.0533 203.0000 0.0000 936.8739 -0.5828 -0.5892 -0.8737 -0.7302 -0.8346 -0.7919 -0.9272 -0.8702 0.0000 0.3629 8.5710 2.1484 8.3447 2.1216 -55.2000 -52.7245 203.0000 -28.9402 dimer//try3-opt2.unpack.gromacs0.repack-nonPC 250 0.5035 1.6368 1.6507 3.0755 3.1364 3.5066 3.6308 2.8144 0.2229 0.1964 -4.7291 -0.1449 0.0384 0.0113 0.0155 0.2976 0.3183 0.2964 -0.6552 -0.4206 -0.0858 -0.0617 0.0000 0.0000 177.8558 -0.6916 -0.6846 -0.7134 -0.7385 -0.8435 -0.8322 -0.8082 -0.8403 0.0000 0.4765 10.1554 2.3180 9.8354 2.2860 -50.0000 -47.6175 0.0000 -27.2485 dimer//try3-opt2 250 0.5104 1.6566 1.6617 3.0516 3.0843 3.4719 3.6217 2.7821 0.2855 0.0890 -5.3563 -0.1402 0.1657 0.0151 0.0206 0.1836 0.1776 0.1578 -0.5966 -0.4173 -0.0863 -0.0615 0.0000 0.0000 172.9958 -0.6597 -0.6349 -0.7679 -0.7463 -0.8457 -0.8255 -0.8410 -0.8601 0.0000 0.4818 10.1376 2.3162 9.8370 2.2862 -50.4000 -48.1054 0.0000 -26.6662 dimer//try3-opt2.unpack 250 0.5104 1.6566 1.6617 3.0516 3.0843 3.4719 3.6217 2.7821 0.2855 0.0890 -5.3563 -0.1402 0.1657 0.0151 0.0206 0.1836 0.1776 0.1578 -0.5966 -0.4173 -0.0863 -0.0615 0.0000 0.0000 172.9958 -0.6597 -0.6349 -0.7679 -0.7463 -0.8457 -0.8255 -0.8410 -0.8601 0.0000 0.4818 10.1376 2.3162 9.8370 2.2862 -50.4000 -48.1054 0.0000 -26.6662 dimer//try3-opt1 250 0.5166 1.6648 1.6704 3.1008 3.1002 3.4846 3.6264 2.8358 0.2849 0.0868 -5.1540 -0.0821 0.2305 0.0189 0.0161 0.2407 0.2437 0.2261 -0.5611 -0.3919 -0.0803 -0.0564 0.0000 0.0000 179.0705 -0.6529 -0.6224 -0.7502 -0.7463 -0.8357 -0.8121 -0.8083 -0.8582 0.0000 0.4803 10.0978 2.3123 9.7806 2.2804 -50.8000 -48.5330 0.0000 -25.6570 dimer//try3-opt2.unpack.gromacs0 250 0.5121 1.6368 1.6507 3.0516 3.1002 3.4815 3.6228 2.7825 0.2229 0.1964 -4.7747 -0.1449 0.0491 0.0113 0.0155 0.2976 0.3183 0.2964 -0.6323 -0.4206 -0.0858 -0.0617 0.0000 0.0000 176.5213 -0.6708 -0.6515 -0.7287 -0.7251 -0.8435 -0.8322 -0.8082 -0.8403 0.0000 0.4765 10.1319 2.3157 9.8354 2.2860 -50.0000 -47.6175 0.0000 -24.7281 dimer//try3-opt2.repack-nonPC 250 0.5095 1.6566 1.6617 3.0833 3.1074 3.4946 3.6256 2.8054 0.2855 0.0890 -5.0410 -0.1402 0.0885 0.0151 0.0206 0.1836 0.1776 0.1578 -0.6296 -0.4173 -0.0863 -0.0615 0.0000 0.0000 174.1959 -0.6688 -0.6515 -0.6974 -0.7464 -0.8457 -0.8255 -0.8410 -0.8601 0.0000 0.4818 10.1623 2.3187 9.8370 2.2862 -50.4000 -48.1054 0.0000 -24.3423 dimer//try3-opt1-scwrl 250 0.5110 1.6648 1.6704 3.1161 3.1141 3.4886 3.6256 2.8522 0.2849 0.0868 -5.2704 -0.0821 0.3249 0.0189 0.0161 0.2407 0.2437 0.2261 -0.5651 -0.3919 -0.0803 -0.0564 0.0000 0.0000 180.8687 -0.6392 -0.6183 -0.7377 -0.7327 -0.8357 -0.8121 -0.8083 -0.8582 0.0000 0.4803 10.1229 2.3148 9.7806 2.2804 -50.8000 -48.5330 0.0000 -23.3707 dimer//try1-opt1-scwrl 250 0.5394 1.7337 1.7096 3.1645 3.1364 3.4091 3.5491 1.9278 0.3923 0.1242 -5.2118 -0.1007 0.3771 0.0264 0.0394 0.3627 0.3865 0.3607 -0.5610 -0.4192 -0.1152 -0.0909 0.0000 0.0000 179.9392 -0.6247 -0.5934 -0.8577 -0.7448 -0.8498 -0.8121 -0.8981 -0.8345 0.0000 0.3583 17.9233 2.8861 17.4734 2.8607 -53.7000 -50.2170 0.0000 -20.3961 dimer//try1-opt1 250 0.5389 1.7337 1.7096 3.1399 3.1145 3.4058 3.5510 1.9277 0.3923 0.1242 -5.1726 -0.1007 0.3696 0.0264 0.0394 0.3627 0.3865 0.3607 -0.5617 -0.4192 -0.1152 -0.0909 0.0000 0.0000 179.1278 -0.6189 -0.5934 -0.8505 -0.7435 -0.8498 -0.8121 -0.8981 -0.8345 0.0000 0.3583 17.9406 2.8871 17.4734 2.8607 -53.7000 -50.2170 0.0000 -19.6443 dimer//try1-opt2.unpack.gromacs0.repack-nonPC 250 0.5320 1.7212 1.7121 3.1694 3.1454 3.4185 3.5586 1.9133 0.3303 0.2335 -4.4033 -0.1387 0.0582 0.0226 0.0400 0.5269 0.5814 0.5357 -0.6517 -0.4276 -0.1182 -0.0930 0.0000 0.0000 180.3868 -0.6475 -0.6266 -0.8148 -0.7009 -0.8333 -0.8054 -0.9179 -0.8333 0.0000 0.3553 17.9570 2.8880 17.4770 2.8609 -53.4000 -50.1788 0.0000 -19.0095 align2 248 0.4425 1.4458 1.4721 2.8957 2.9022 3.0786 3.2299 11.4433 2.0912 1.2397 124.5772 -0.0909 0.2623 0.0000 0.0000 0.2412 0.3086 0.2445 -0.5627 -0.3990 -0.0959 -0.0533 203.0000 1.0000 1080.2895 -0.5828 -0.5892 -0.8739 -0.7302 -0.8346 -0.7919 -0.9274 -0.8702 1.0000 0.3628 8.5710 2.1484 8.3447 2.1216 -55.2000 -52.7118 203.0000 -18.9514 dimer//try9-opt2.unpack.gromacs0.repack-nonPC 250 0.5088 1.6902 1.6958 3.1396 3.2566 3.6742 3.7373 3.7830 0.5811 0.2445 -4.1810 -0.1839 0.0620 0.0302 0.0534 0.4322 0.4997 0.4499 -0.5299 -0.3512 -0.0944 -0.0714 0.0000 0.0000 197.9758 -0.6331 -0.5934 -0.7492 -0.7135 -0.7853 -0.7383 -0.8474 -0.8168 0.0000 0.4994 9.1045 2.2088 8.7727 2.1716 -48.0000 -46.9367 0.0000 -18.9467 dimer//try9-opt1 250 0.5142 1.6865 1.6825 3.2009 3.2630 3.6698 3.7700 3.8186 0.2698 0.1320 -4.7439 -0.0984 0.3476 0.0226 0.1329 0.4127 0.4796 0.4267 -0.4594 -0.3291 -0.0865 -0.0633 0.0000 0.0000 202.8901 -0.6070 -0.5519 -0.7486 -0.7232 -0.8125 -0.7315 -0.8139 -0.8244 0.0000 0.4878 9.3889 2.2395 8.9924 2.1964 -48.6000 -46.6083 0.0000 -16.7257 dimer//try1-opt2.unpack.gromacs0 250 0.5412 1.7212 1.7121 3.1426 3.1224 3.3876 3.5500 1.9105 0.3303 0.2335 -4.3709 -0.1387 0.0577 0.0226 0.0400 0.5269 0.5814 0.5357 -0.6244 -0.4276 -0.1182 -0.0930 0.0000 0.0000 179.4404 -0.6112 -0.5892 -0.8443 -0.6878 -0.8333 -0.8054 -0.9179 -0.8333 0.0000 0.3553 17.9461 2.8874 17.4770 2.8609 -53.4000 -50.1788 0.0000 -16.1698 dimer//try1-opt2.repack-nonPC 250 0.5320 1.7246 1.6939 3.1838 3.1328 3.4228 3.5518 1.9205 0.4362 0.1270 -4.8658 -0.1223 0.1660 0.0302 0.0405 0.2364 0.2446 0.2349 -0.6467 -0.4284 -0.1174 -0.0991 0.0000 0.0000 174.9860 -0.6422 -0.6183 -0.7817 -0.7028 -0.8237 -0.7987 -0.9021 -0.8322 0.0000 0.3605 17.9313 2.8865 17.4790 2.8610 -53.5000 -50.3478 0.0000 -15.6989 dimer//try9-opt1-scwrl 250 0.5058 1.6866 1.6825 3.2503 3.3027 3.6731 3.7648 3.8341 0.2687 0.1320 -5.0600 -0.0984 0.4073 0.0226 0.1329 0.4120 0.4792 0.4264 -0.4670 -0.3291 -0.0865 -0.0633 0.0000 0.0000 203.9130 -0.5927 -0.5436 -0.7482 -0.7151 -0.8125 -0.7315 -0.8140 -0.8244 0.0000 0.4877 9.3453 2.2349 8.9924 2.1964 -48.6000 -46.6087 0.0000 -15.3596 T0381.try11-opt1-scwrl.pdb.gz 250 0.5418 1.6758 1.6795 3.1259 3.1041 3.3477 3.4905 0.0232 0.2894 0.1677 -5.7271 -0.1732 0.3306 0.0189 0.0378 0.1361 0.1295 0.1049 -0.6441 -0.4488 -0.1173 -0.0825 0.0000 0.0000 165.9810 -0.6527 -0.6473 -0.8671 -0.7624 -0.9293 -0.8591 -0.9297 -0.8759 0.0000 0.3838 21.0781 3.0482 20.5649 3.0236 -55.1000 -51.5443 0.0000 -14.8987 dimer//try1-opt2 250 0.5379 1.7246 1.6939 3.1367 3.1023 3.3868 3.5472 1.9108 0.4362 0.1270 -5.2767 -0.1223 0.2694 0.0302 0.0405 0.2364 0.2446 0.2349 -0.5948 -0.4284 -0.1174 -0.0991 0.0000 0.0000 173.4496 -0.5936 -0.5809 -0.8429 -0.7107 -0.8237 -0.7987 -0.9021 -0.8322 0.0000 0.3605 17.9453 2.8873 17.4790 2.8610 -53.5000 -50.3478 0.0000 -14.8279 dimer//try1-opt2.unpack 250 0.5379 1.7246 1.6939 3.1367 3.1023 3.3868 3.5472 1.9108 0.4362 0.1270 -5.2767 -0.1223 0.2694 0.0302 0.0405 0.2364 0.2446 0.2349 -0.5948 -0.4284 -0.1174 -0.0991 0.0000 0.0000 173.4496 -0.5936 -0.5809 -0.8429 -0.7107 -0.8237 -0.7987 -0.9021 -0.8322 0.0000 0.3605 17.9453 2.8873 17.4790 2.8610 -53.5000 -50.3478 0.0000 -14.8279 dimer//try9-opt2 250 0.5079 1.6661 1.6884 3.1262 3.2226 3.6658 3.7374 3.7264 0.3466 0.1303 -4.9377 -0.1725 0.2939 0.0226 0.0849 0.2595 0.3164 0.2730 -0.5082 -0.3526 -0.0915 -0.0690 0.0000 0.0000 192.8975 -0.6015 -0.5560 -0.7426 -0.6915 -0.7991 -0.7315 -0.7984 -0.8106 0.0000 0.4967 9.1831 2.2174 8.7811 2.1726 -48.2000 -46.6434 0.0000 -13.7009 dimer//try9-opt2.unpack 250 0.5079 1.6661 1.6884 3.1262 3.2226 3.6658 3.7374 3.7264 0.3466 0.1303 -4.9377 -0.1725 0.2939 0.0226 0.0849 0.2595 0.3164 0.2730 -0.5082 -0.3526 -0.0915 -0.0690 0.0000 0.0000 192.8975 -0.6015 -0.5560 -0.7426 -0.6915 -0.7991 -0.7315 -0.7984 -0.8106 0.0000 0.4967 9.1831 2.2174 8.7811 2.1726 -48.2000 -46.6434 0.0000 -13.7009 T0381.try7-opt2.gromacs0.repack-nonPC.pdb.gz 250 0.5375 1.6738 1.6824 3.1063 3.0919 3.3396 3.4917 0.0752 0.2617 0.2461 -4.4010 -0.1595 0.0269 0.0189 0.0299 0.4361 0.4528 0.3977 -0.6617 -0.4392 -0.1163 -0.0822 0.0000 0.0000 170.6803 -0.6793 -0.6515 -0.8125 -0.7202 -0.9293 -0.8591 -0.9286 -0.8828 0.0000 0.3767 21.1378 3.0511 20.5942 3.0250 -55.5000 -51.8734 0.0000 -13.6713 T0381.try7-opt1-scwrl.pdb.gz 250 0.5405 1.6861 1.6873 3.1257 3.1138 3.3643 3.4962 0.1227 0.2782 0.1936 -5.4804 -0.1368 0.3324 0.0302 0.0467 0.2536 0.2585 0.2248 -0.6296 -0.4332 -0.1116 -0.0798 0.0000 0.0000 171.4042 -0.6244 -0.6307 -0.8572 -0.7340 -0.9084 -0.8523 -0.9337 -0.8803 0.0000 0.3754 20.8889 3.0392 20.4084 3.0159 -55.4000 -51.6672 0.0000 -13.2015 dimer//try9-opt2.unpack.gromacs0 250 0.5065 1.6902 1.6958 3.1327 3.2388 3.6648 3.7378 3.7283 0.5811 0.2445 -3.9083 -0.1839 0.0828 0.0302 0.0534 0.4322 0.4997 0.4499 -0.5226 -0.3512 -0.0944 -0.0714 0.0000 0.0000 199.0490 -0.5889 -0.5602 -0.7485 -0.6737 -0.7853 -0.7383 -0.8474 -0.8168 0.0000 0.4994 9.1781 2.2168 8.7727 2.1716 -48.0000 -46.9367 0.0000 -12.7648 dimer//try9-opt2.repack-nonPC 250 0.5177 1.6661 1.6884 3.1463 3.2358 3.6825 3.7527 3.7898 0.3466 0.1303 -4.9708 -0.1725 0.1286 0.0226 0.0849 0.2595 0.3164 0.2730 -0.5411 -0.3526 -0.0915 -0.0690 0.0000 0.0000 190.4295 -0.6158 -0.5685 -0.6983 -0.6853 -0.7991 -0.7315 -0.7984 -0.8106 0.0000 0.4967 9.1238 2.2109 8.7811 2.1726 -48.2000 -46.6434 0.0000 -12.7444 T0381.try7-opt2.repack-nonPC.pdb.gz 250 0.5422 1.6619 1.6779 3.1031 3.0938 3.3520 3.4909 0.0874 0.2659 0.1772 -5.1097 -0.1649 0.1036 0.0189 0.0463 0.1699 0.1583 0.1316 -0.6334 -0.4424 -0.1159 -0.0819 0.0000 0.0000 165.1535 -0.6677 -0.6432 -0.8296 -0.7273 -0.9293 -0.8591 -0.9340 -0.8828 0.0000 0.3840 21.1302 3.0507 20.5967 3.0251 -55.0000 -51.5745 0.0000 -11.6822 T0381.try7-opt2.gromacs0.pdb.gz 250 0.5253 1.6738 1.6824 3.0630 3.0855 3.3455 3.4859 0.0863 0.2617 0.2461 -4.4088 -0.1595 0.0324 0.0189 0.0299 0.4361 0.4528 0.3977 -0.6622 -0.4392 -0.1163 -0.0822 0.0000 0.0000 169.8673 -0.6446 -0.6307 -0.8346 -0.7083 -0.9293 -0.8591 -0.9286 -0.8828 0.0000 0.3767 21.1218 3.0503 20.5942 3.0250 -55.5000 -51.8734 0.0000 -11.4396 T0381.try11-opt2.repack-nonPC.pdb.gz 250 0.5408 1.6559 1.6737 3.0979 3.0868 3.3246 3.4784 -0.0151 0.2886 0.1642 -5.2107 -0.1755 0.0894 0.0226 0.0366 0.0728 0.0670 0.0370 -0.6520 -0.4559 -0.1182 -0.0828 0.0000 0.0000 161.2360 -0.6665 -0.6515 -0.8320 -0.7393 -0.9293 -0.8591 -0.9272 -0.8707 0.0000 0.3875 21.1534 3.0518 20.6523 3.0278 -54.6000 -51.1303 0.0000 -10.9144 T0381.try7-opt1.pdb.gz 250 0.5345 1.6861 1.6873 3.1130 3.1080 3.3608 3.4951 0.1372 0.2782 0.1936 -5.1128 -0.1368 0.2334 0.0302 0.0467 0.2536 0.2585 0.2248 -0.6205 -0.4332 -0.1116 -0.0798 0.0000 0.0000 170.8800 -0.6110 -0.6141 -0.8591 -0.7157 -0.9084 -0.8523 -0.9337 -0.8803 0.0000 0.3754 20.9340 3.0414 20.4084 3.0159 -55.4000 -51.6672 0.0000 -10.8093 T0381.try11-opt2.gromacs0.pdb.gz 250 0.5240 1.6738 1.6603 3.0563 3.0641 3.3000 3.4762 -0.0344 0.2199 0.2432 -4.5385 -0.1471 0.0215 0.0151 0.0305 0.4362 0.4605 0.4062 -0.6805 -0.4451 -0.1158 -0.0811 0.0000 0.0000 167.0734 -0.6815 -0.6432 -0.8375 -0.6986 -0.9293 -0.8591 -0.9133 -0.8707 0.0000 0.3836 21.1625 3.0522 20.6520 3.0278 -54.8000 -51.1671 0.0000 -10.3465 T0381.try11-opt1.pdb.gz 250 0.5279 1.6758 1.6795 3.0538 3.0671 3.3354 3.4879 0.0728 0.2894 0.1677 -5.3992 -0.1732 0.1114 0.0189 0.0378 0.1361 0.1295 0.1049 -0.6667 -0.4488 -0.1173 -0.0825 0.0000 0.0000 160.9956 -0.6492 -0.6307 -0.8389 -0.7023 -0.9293 -0.8591 -0.9297 -0.8759 0.0000 0.3838 21.1039 3.0495 20.5649 3.0236 -55.1000 -51.5443 0.0000 -9.4431 T0381.try11-opt2.gromacs0.repack-nonPC.pdb.gz 250 0.5330 1.6738 1.6603 3.1134 3.1025 3.3058 3.4818 -0.0187 0.2199 0.2432 -4.4694 -0.1471 0.0234 0.0151 0.0305 0.4362 0.4605 0.4062 -0.6589 -0.4451 -0.1158 -0.0811 0.0000 0.0000 169.4703 -0.6793 -0.6515 -0.8022 -0.7070 -0.9293 -0.8591 -0.9133 -0.8707 0.0000 0.3836 21.1614 3.0522 20.6520 3.0278 -54.8000 -51.1671 0.0000 -9.3023 T0381.try11-opt2.pdb.gz 250 0.5245 1.6559 1.6737 3.0363 3.0443 3.2962 3.4755 -0.0340 0.2886 0.1642 -5.4510 -0.1755 0.0887 0.0226 0.0366 0.0728 0.0670 0.0370 -0.6697 -0.4559 -0.1182 -0.0828 0.0000 0.0000 157.4374 -0.6598 -0.6307 -0.8575 -0.7023 -0.9293 -0.8591 -0.9272 -0.8707 0.0000 0.3875 21.1640 3.0523 20.6523 3.0278 -54.6000 -51.1303 0.0000 -8.9464 T0381.try7-opt2.pdb.gz 250 0.5234 1.6619 1.6779 3.0495 3.0708 3.3419 3.4853 0.0869 0.2659 0.1772 -5.3391 -0.1649 0.1285 0.0189 0.0463 0.1699 0.1583 0.1316 -0.6570 -0.4424 -0.1159 -0.0819 0.0000 0.0000 162.6623 -0.6412 -0.6224 -0.8463 -0.7023 -0.9293 -0.8591 -0.9340 -0.8828 0.0000 0.3840 21.1239 3.0504 20.5967 3.0251 -55.0000 -51.5745 0.0000 -8.9164 model5.ts-submitted 233 0.4414 1.4458 1.4723 2.9317 2.9327 3.0969 3.2440 8.5447 0.1943 1.5338 -4.6793 -0.0782 0.2623 0.0000 0.0000 0.2033 0.2607 0.2046 -0.5443 -0.3806 -0.0860 -0.0464 227.0000 1.0000 441.6545 -0.5672 -0.5726 -0.8777 -0.7322 -0.8077 -0.7651 -0.9350 -0.8800 1.0000 0.3628 8.5833 2.1498 8.3484 2.1221 -52.9000 -50.6062 227.0000 -7.9984 4mer//try3-opt1-scwrl 250 0.5020 1.6859 1.6668 3.1364 3.1369 3.5709 3.7756 6.1146 0.2988 0.0940 -5.3684 -0.1495 0.2812 0.0151 0.0214 0.2238 0.2296 0.2107 -0.5425 -0.4009 -0.0978 -0.0670 0.0000 0.0000 186.6365 -0.6412 -0.5975 -0.7326 -0.7273 -0.8690 -0.8121 -0.7744 -0.8176 0.0000 0.5497 9.7209 2.2743 9.2233 2.2217 -48.6000 -45.8058 0.0000 -5.8727 T0381.try5-opt2.gromacs0.repack-nonPC.pdb.gz 250 0.5297 1.7380 1.7408 3.0534 3.0582 3.3230 3.5066 0.2459 0.1963 0.2427 -4.3205 -0.1594 0.0398 0.0151 0.0363 0.5365 0.5849 0.5153 -0.6316 -0.4268 -0.1133 -0.0810 0.0000 0.0000 172.0969 -0.6216 -0.6390 -0.8111 -0.7109 -0.8710 -0.8389 -0.9180 -0.8841 0.0000 0.4696 16.8255 2.8229 16.2884 2.7905 -55.8000 -51.9391 0.0000 -5.5523 4mer//try3-opt1 250 0.4996 1.6859 1.6668 3.1306 3.1227 3.5674 3.7752 6.0748 0.2988 0.0940 -5.3004 -0.1495 0.2842 0.0151 0.0214 0.2238 0.2296 0.2107 -0.5345 -0.4009 -0.0978 -0.0670 0.0000 0.0000 186.5345 -0.6355 -0.5892 -0.7276 -0.7282 -0.8690 -0.8121 -0.7744 -0.8176 0.0000 0.5497 9.7025 2.2724 9.2233 2.2217 -48.6000 -45.8058 0.0000 -5.0323 dimer//try6-opt2.unpack.gromacs0.repack-nonPC 250 0.5203 1.6610 1.6632 3.0812 3.0736 3.4100 3.5829 1.3116 0.2273 0.2130 -4.7395 -0.1576 0.0349 0.0113 0.0150 0.2548 0.2799 0.2532 -0.6078 -0.4319 -0.1026 -0.0825 0.0000 0.0000 169.2559 -0.6998 -0.6722 -0.8567 -0.7751 -0.9149 -0.8658 -0.9269 -0.8591 0.0000 0.4968 17.1313 2.8409 16.7583 2.8189 -53.0000 -48.6174 0.0000 -4.1073 T0381.try5-opt2.gromacs0.pdb.gz 250 0.5222 1.7380 1.7408 3.0272 3.0222 3.3190 3.4952 0.2360 0.1963 0.2427 -4.4955 -0.1594 0.0489 0.0151 0.0363 0.5365 0.5849 0.5153 -0.6473 -0.4268 -0.1133 -0.0810 0.0000 0.0000 169.9659 -0.6152 -0.6266 -0.8019 -0.6967 -0.8710 -0.8389 -0.9180 -0.8841 0.0000 0.4696 16.7944 2.8210 16.2884 2.7905 -55.8000 -51.9391 0.0000 -3.4990 align4 174 0.3482 1.1171 1.1193 2.1146 2.0999 2.2358 2.2670 14.1863 0.9983 3.5646 18.7124 -0.0942 0.3143 0.0830 0.0000 0.2615 0.3074 0.2758 -0.3794 -0.2890 -0.0995 -0.0783 737.0000 0.0000 1066.7040 -0.4354 -0.4274 -0.8965 -0.7829 -0.6440 -0.5906 -0.9609 -0.8969 0.0000 0.3435 2.2694 0.8195 1.6905 0.5250 -54.4000 -51.5571 737.0000 -3.4570 T0381.try5-opt2.repack-nonPC.pdb.gz 250 0.5326 1.7278 1.7268 3.0546 3.0568 3.3319 3.5061 0.2615 0.2930 0.1755 -5.0547 -0.1690 0.0953 0.0340 0.0550 0.1281 0.1539 0.1008 -0.6056 -0.4294 -0.1145 -0.0827 0.0000 0.0000 164.9760 -0.6024 -0.6100 -0.8120 -0.7214 -0.8810 -0.8389 -0.9266 -0.8652 0.0000 0.4707 16.8111 2.8220 16.2861 2.7903 -53.8000 -50.7099 0.0000 -0.2870 4mer//try1-opt1 250 0.5174 1.6903 1.6783 3.1123 3.1035 3.4528 3.5782 1.9576 0.2470 0.1550 -5.6026 -0.1285 0.2286 0.0189 0.0534 0.2131 0.2573 0.2295 -0.5874 -0.4525 -0.0984 -0.0712 0.0000 0.0000 174.0791 -0.6430 -0.6058 -0.7603 -0.7282 -0.8815 -0.8121 -0.7732 -0.7895 0.0000 0.5416 12.5926 2.5331 12.1313 2.4958 -52.9000 -49.0486 0.0000 0.4856 T0381.try5-opt2.pdb.gz 250 0.5238 1.7278 1.7268 3.0206 3.0116 3.3107 3.4963 0.2351 0.2930 0.1755 -5.5685 -0.1690 0.1906 0.0340 0.0550 0.1281 0.1539 0.1008 -0.6312 -0.4294 -0.1145 -0.0827 0.0000 0.0000 162.2185 -0.6030 -0.6058 -0.8284 -0.6810 -0.8810 -0.8389 -0.9266 -0.8652 0.0000 0.4707 16.7931 2.8210 16.2861 2.7903 -53.8000 -50.7099 0.0000 1.0566 4mer//try1-opt1-scwrl 250 0.5195 1.6903 1.6783 3.1450 3.1075 3.4668 3.5800 1.9563 0.2470 0.1550 -5.6924 -0.1285 0.2996 0.0189 0.0534 0.2131 0.2573 0.2295 -0.5973 -0.4525 -0.0984 -0.0712 0.0000 0.0000 175.8186 -0.6430 -0.6058 -0.7568 -0.7100 -0.8815 -0.8121 -0.7732 -0.7895 0.0000 0.5416 12.5814 2.5322 12.1313 2.4958 -52.9000 -49.0486 0.0000 1.5399 T0381.try6-opt2.gromacs0.repack-nonPC.pdb.gz 250 0.5379 1.7093 1.7085 3.0927 3.0903 3.3856 3.4831 1.3901 0.2220 0.2150 -4.5833 -0.1502 0.0489 0.0151 0.0194 0.3586 0.3985 0.3665 -0.5934 -0.4065 -0.1116 -0.0795 0.0000 0.0000 172.6557 -0.7132 -0.6680 -0.8069 -0.7734 -0.8798 -0.8456 -0.8664 -0.8601 0.0000 0.5250 16.8566 2.8247 16.2079 2.7855 -53.3000 -49.5833 0.0000 1.9543 dimer//try6-opt2.unpack.gromacs0 250 0.5170 1.6610 1.6632 3.0557 3.0506 3.3863 3.5838 1.3088 0.2273 0.2130 -4.8675 -0.1576 0.0556 0.0113 0.0150 0.2548 0.2799 0.2532 -0.6421 -0.4319 -0.1026 -0.0825 0.0000 0.0000 167.6106 -0.6769 -0.6515 -0.8032 -0.7235 -0.9149 -0.8658 -0.9269 -0.8591 0.0000 0.4968 17.1028 2.8392 16.7583 2.8189 -53.0000 -48.6174 0.0000 3.2720 T0381.try6-opt2.gromacs0.pdb.gz 250 0.5317 1.7093 1.7085 3.0530 3.0714 3.3829 3.4830 1.3902 0.2220 0.2150 -4.5778 -0.1502 0.0436 0.0151 0.0194 0.3586 0.3985 0.3665 -0.6082 -0.4065 -0.1116 -0.0795 0.0000 0.0000 171.3967 -0.7105 -0.6680 -0.7941 -0.7560 -0.8798 -0.8456 -0.8664 -0.8601 0.0000 0.5250 16.8626 2.8251 16.2079 2.7855 -53.3000 -49.5833 0.0000 3.6118 dimer//try6-opt2.repack-nonPC 250 0.5170 1.6545 1.6566 3.0951 3.0742 3.4135 3.5859 1.2796 0.3311 0.0973 -5.2018 -0.1197 0.1277 0.0226 0.0182 0.0707 0.0657 0.0584 -0.6158 -0.4365 -0.1009 -0.0806 0.0000 0.0000 165.9287 -0.6790 -0.6473 -0.7875 -0.7383 -0.9249 -0.8658 -0.8857 -0.8553 0.0000 0.4962 17.1729 2.8433 16.7583 2.8189 -52.4000 -48.5886 0.0000 4.4034 dimer//try6-opt2 250 0.5129 1.6545 1.6566 3.0330 3.0386 3.3824 3.5853 1.3093 0.3311 0.0973 -5.6232 -0.1197 0.2264 0.0226 0.0182 0.0707 0.0657 0.0584 -0.6067 -0.4365 -0.1009 -0.0806 0.0000 0.0000 163.7262 -0.6618 -0.6349 -0.8114 -0.7404 -0.9249 -0.8658 -0.8857 -0.8553 0.0000 0.4962 17.1031 2.8393 16.7583 2.8189 -52.4000 -48.5886 0.0000 4.4457 dimer//try6-opt2.unpack 250 0.5129 1.6545 1.6566 3.0330 3.0386 3.3824 3.5853 1.3093 0.3311 0.0973 -5.6232 -0.1197 0.2264 0.0226 0.0182 0.0707 0.0657 0.0584 -0.6067 -0.4365 -0.1009 -0.0806 0.0000 0.0000 163.7262 -0.6618 -0.6349 -0.8114 -0.7404 -0.9249 -0.8658 -0.8857 -0.8553 0.0000 0.4962 17.1031 2.8393 16.7583 2.8189 -52.4000 -48.5886 0.0000 4.4457 T0381.try6-opt1-scwrl.pdb.gz 250 0.5343 1.7258 1.6979 3.1064 3.1165 3.4074 3.4851 1.5344 0.3218 0.0769 -5.3157 -0.1738 0.2775 0.0189 0.0208 0.2086 0.2270 0.2046 -0.5398 -0.3804 -0.1072 -0.0777 0.0000 0.0000 172.0021 -0.6694 -0.6349 -0.7663 -0.7363 -0.8906 -0.8456 -0.8342 -0.8483 0.0000 0.5194 16.7652 2.8193 16.1467 2.7817 -55.0000 -51.2620 0.0000 5.2145 dimer//try5-opt2.unpack.gromacs0.repack-nonPC 250 0.4989 1.6583 1.6551 3.0784 3.1139 3.4717 3.6270 4.3934 0.1973 0.2140 -4.7738 -0.1522 0.0493 0.0113 0.0097 0.2797 0.3016 0.2749 -0.6394 -0.4410 -0.0927 -0.0628 0.0000 0.0000 179.0548 -0.6502 -0.6515 -0.8226 -0.7524 -0.8586 -0.8255 -0.9167 -0.8493 0.0000 0.4951 14.8849 2.7003 14.5603 2.6783 -46.1000 -43.7888 0.0000 5.6532 dimer//try5-opt2.unpack.gromacs0 250 0.5095 1.6583 1.6551 3.0479 3.0845 3.4735 3.6280 4.3926 0.1973 0.2140 -4.9275 -0.1522 0.0485 0.0113 0.0097 0.2797 0.3016 0.2749 -0.6225 -0.4410 -0.0927 -0.0628 0.0000 0.0000 177.4994 -0.6262 -0.6349 -0.8593 -0.7427 -0.8586 -0.8255 -0.9167 -0.8493 0.0000 0.4951 14.9152 2.7024 14.5603 2.6783 -46.1000 -43.7888 0.0000 6.4007 T0381.try6-opt1.pdb.gz 250 0.5348 1.7258 1.6979 3.1091 3.0783 3.3940 3.4854 1.4964 0.3218 0.0769 -5.0739 -0.1738 0.2297 0.0189 0.0208 0.2086 0.2270 0.2046 -0.5422 -0.3804 -0.1072 -0.0777 0.0000 0.0000 171.2510 -0.6642 -0.6307 -0.7418 -0.7264 -0.8906 -0.8456 -0.8342 -0.8483 0.0000 0.5194 16.8006 2.8214 16.1467 2.7817 -55.0000 -51.2620 0.0000 7.4795 T0381.try6-opt2.pdb.gz 250 0.5341 1.7164 1.6934 3.0372 3.0407 3.3718 3.4815 1.3875 0.3319 0.0865 -5.4010 -0.1928 0.1491 0.0151 0.0271 0.1472 0.1598 0.1334 -0.5961 -0.4102 -0.1119 -0.0800 0.0000 0.0000 164.1323 -0.6915 -0.6556 -0.7860 -0.7464 -0.8806 -0.8591 -0.8636 -0.8523 0.0000 0.5240 16.8664 2.8253 16.2059 2.7854 -52.1000 -48.7826 0.0000 7.8253 dimer//try6-opt1 250 0.5242 1.6705 1.6779 3.0851 3.0792 3.4316 3.6028 1.3710 0.3195 0.0911 -5.2889 -0.1097 0.2443 0.0113 0.0102 0.2177 0.2284 0.2024 -0.5677 -0.4193 -0.0985 -0.0768 0.0000 0.0000 170.7564 -0.6365 -0.6141 -0.8098 -0.7437 -0.9115 -0.8456 -0.8681 -0.8571 0.0000 0.4989 17.2159 2.8458 16.8279 2.8230 -52.1000 -48.4794 0.0000 8.4702 dimer//try6-opt1-scwrl 250 0.5211 1.6705 1.6779 3.0750 3.0801 3.4232 3.6046 1.4042 0.3195 0.0911 -5.3871 -0.1097 0.2699 0.0113 0.0102 0.2177 0.2284 0.2024 -0.5663 -0.4193 -0.0985 -0.0768 0.0000 0.0000 170.5557 -0.6359 -0.6100 -0.8049 -0.7424 -0.9115 -0.8456 -0.8681 -0.8571 0.0000 0.4989 17.2207 2.8461 16.8279 2.8230 -52.1000 -48.4794 0.0000 9.0274 T0381.try22-opt1-scwrl.pdb.gz 250 0.5357 1.6472 1.6720 3.0295 2.9959 3.2796 3.4648 0.1949 0.2164 0.1785 -5.6184 -0.1914 0.2511 0.0151 0.0065 0.1602 0.1823 0.1569 -0.6774 -0.4736 -0.1242 -0.0926 0.0000 0.0000 156.7887 -0.6625 -0.6515 -0.8259 -0.7027 -0.8695 -0.8456 -0.8870 -0.8344 0.0000 0.5391 14.9134 2.7023 14.5662 2.6787 -50.2000 -46.8482 0.0000 9.2224 T0381.try19-opt2.repack-nonPC.pdb.gz 250 0.5330 1.6284 1.6552 3.0295 2.9897 3.3042 3.4762 0.2520 0.2231 0.1249 -5.4883 -0.2153 0.1022 0.0340 0.0343 0.0651 0.0801 0.0636 -0.6750 -0.4747 -0.1249 -0.0981 0.0000 0.0000 153.1401 -0.6637 -0.6432 -0.7912 -0.7143 -0.8639 -0.8255 -0.8509 -0.8026 0.0000 0.5334 14.8272 2.6965 14.5189 2.6754 -50.3000 -47.3225 0.0000 9.6523 dimer//try5-opt1-scwrl 250 0.5026 1.6363 1.6584 3.0795 3.1186 3.5073 3.6558 4.8591 0.2486 0.0951 -5.4726 -0.0965 0.2855 0.0415 0.0089 0.1991 0.2021 0.1741 -0.5922 -0.4326 -0.0894 -0.0621 0.0000 0.0000 179.9843 -0.6365 -0.6141 -0.8191 -0.7374 -0.8814 -0.8188 -0.8912 -0.8462 0.0000 0.4978 14.7818 2.6934 14.4074 2.6677 -46.2000 -43.1027 0.0000 9.8285 T0381.try19-opt1-scwrl.pdb.gz 250 0.5278 1.6244 1.6534 3.0531 2.9990 3.3003 3.4796 0.2536 0.2089 0.1278 -6.2138 -0.2040 0.2561 0.0340 0.0360 0.0651 0.0797 0.0633 -0.6603 -0.4731 -0.1254 -0.0973 0.0000 0.0000 153.2228 -0.6616 -0.6473 -0.8034 -0.7136 -0.8639 -0.8255 -0.8388 -0.8079 0.0000 0.5352 14.8464 2.6978 14.5247 2.6758 -50.1000 -47.1415 0.0000 9.8466 dimer//try5-opt2.repack-nonPC 250 0.5067 1.6406 1.6650 3.0681 3.0966 3.4736 3.6277 4.3545 0.2979 0.0950 -4.9553 -0.1482 0.1222 0.0264 0.0092 0.1549 0.1537 0.1335 -0.6212 -0.4454 -0.0922 -0.0623 0.0000 0.0000 176.2517 -0.6246 -0.6100 -0.8332 -0.7487 -0.8536 -0.8121 -0.8976 -0.8531 0.0000 0.4979 14.9262 2.7031 14.5601 2.6783 -46.1000 -43.5842 0.0000 9.8708 dimer//try5-opt2 250 0.5115 1.6406 1.6650 3.0342 3.0708 3.4659 3.6259 4.3913 0.2979 0.0950 -5.4439 -0.1482 0.2123 0.0264 0.0092 0.1549 0.1537 0.1335 -0.5980 -0.4454 -0.0922 -0.0623 0.0000 0.0000 174.7239 -0.6002 -0.6058 -0.8609 -0.7487 -0.8536 -0.8121 -0.8976 -0.8531 0.0000 0.4979 14.9161 2.7024 14.5601 2.6783 -46.1000 -43.5842 0.0000 9.8932 dimer//try5-opt2.unpack 250 0.5115 1.6406 1.6650 3.0342 3.0708 3.4659 3.6259 4.3913 0.2979 0.0950 -5.4439 -0.1482 0.2123 0.0264 0.0092 0.1549 0.1537 0.1335 -0.5980 -0.4454 -0.0922 -0.0623 0.0000 0.0000 174.7239 -0.6002 -0.6058 -0.8609 -0.7487 -0.8536 -0.8121 -0.8976 -0.8531 0.0000 0.4979 14.9161 2.7024 14.5601 2.6783 -46.1000 -43.5842 0.0000 9.8932 T0381.try23-opt1-scwrl.pdb.gz 250 0.5341 1.6332 1.6672 3.0300 2.9951 3.2797 3.4686 0.1974 0.1957 0.1748 -5.7554 -0.1925 0.2671 0.0151 0.0079 0.1608 0.1683 0.1503 -0.6910 -0.4804 -0.1252 -0.1001 0.0000 0.0000 155.0760 -0.6605 -0.6515 -0.8215 -0.6900 -0.8658 -0.8456 -0.8762 -0.8194 0.0000 0.5369 14.9137 2.7023 14.5547 2.6779 -50.2000 -46.8421 0.0000 10.0119 T0381.try13-opt2.repack-nonPC.pdb.gz 250 0.5291 1.6259 1.6611 3.0366 2.9792 3.2978 3.4765 0.2583 0.2196 0.1307 -5.5161 -0.2001 0.1052 0.0340 0.0397 0.0375 0.0414 0.0265 -0.6796 -0.4700 -0.1246 -0.0969 0.0000 0.0000 153.0478 -0.6530 -0.6515 -0.7992 -0.7202 -0.8639 -0.8255 -0.8473 -0.8079 0.0000 0.5361 14.8253 2.6963 14.5251 2.6759 -50.0000 -47.1181 0.0000 10.1137 dimer//try5-opt1 250 0.5020 1.6363 1.6584 3.0699 3.1096 3.5057 3.6519 4.8784 0.2486 0.0951 -5.2994 -0.0965 0.2678 0.0415 0.0089 0.1991 0.2021 0.1741 -0.5704 -0.4326 -0.0894 -0.0621 0.0000 0.0000 180.2659 -0.6085 -0.5934 -0.8460 -0.7540 -0.8814 -0.8188 -0.8911 -0.8462 0.0000 0.4978 14.7932 2.6942 14.4074 2.6677 -46.2000 -43.1027 0.0000 10.1140 T0381.try13-opt1-scwrl.pdb.gz 250 0.5284 1.6310 1.6617 3.0527 3.0095 3.3051 3.4840 0.2750 0.2464 0.1346 -6.1235 -0.1981 0.2707 0.0377 0.0434 0.0575 0.0610 0.0425 -0.6479 -0.4680 -0.1222 -0.0950 0.0000 0.0000 155.6267 -0.6590 -0.6432 -0.8089 -0.7190 -0.8639 -0.8255 -0.8507 -0.8079 0.0000 0.5379 14.8644 2.6990 14.5334 2.6764 -50.2000 -47.0188 0.0000 10.1457 T0381.try21-opt1-scwrl.pdb.gz 250 0.5309 1.6420 1.6682 3.0414 2.9928 3.2926 3.4718 0.2129 0.3150 0.1971 -5.6938 -0.2041 0.2355 0.0189 0.0121 0.1436 0.1599 0.1359 -0.6492 -0.4614 -0.1218 -0.0896 0.0000 0.0000 158.3507 -0.6498 -0.6349 -0.8203 -0.7089 -0.8521 -0.8255 -0.8790 -0.8322 0.0000 0.5355 14.9084 2.7019 14.5621 2.6784 -50.2000 -46.9185 0.0000 10.3190 T0381.try20-opt1-scwrl.pdb.gz 250 0.5264 1.6340 1.6520 3.0447 3.0245 3.3017 3.4830 0.2428 0.1939 0.1820 -5.8788 -0.2021 0.2261 0.0151 0.0188 0.1326 0.1457 0.1237 -0.6471 -0.4550 -0.1200 -0.0962 0.0000 0.0000 156.1678 -0.6397 -0.6390 -0.8260 -0.7190 -0.8630 -0.8322 -0.8663 -0.8311 0.0000 0.5394 14.9611 2.7055 14.6012 2.6811 -50.1000 -47.1945 0.0000 10.6042 T0381.try17-opt2.gromacs0.repack-nonPC.pdb.gz 250 0.5222 1.6746 1.6515 3.0253 2.9818 3.2340 3.4199 -0.3287 0.1582 0.2401 -4.9865 -0.2109 0.0259 0.0038 0.0167 0.4261 0.4705 0.4382 -0.6988 -0.4721 -0.1326 -0.0986 0.0000 0.0000 156.1972 -0.6755 -0.6846 -0.8254 -0.7244 -0.8486 -0.8523 -0.8931 -0.8301 0.0000 0.5439 16.5130 2.8041 16.1900 2.7844 -50.9000 -48.8117 0.0000 11.0080 T0381.try21-opt2.repack-nonPC.pdb.gz 250 0.5232 1.6391 1.6618 2.9842 2.9599 3.2792 3.4689 0.2230 0.2223 0.1847 -5.1446 -0.1986 0.0342 0.0189 0.0136 0.1425 0.1588 0.1349 -0.7117 -0.4760 -0.1256 -0.0937 0.0000 0.0000 153.0653 -0.6673 -0.6556 -0.7747 -0.6960 -0.8695 -0.8456 -0.8859 -0.8344 0.0000 0.5381 14.8994 2.7013 14.5670 2.6788 -50.3000 -46.9052 0.0000 11.2785 T0381.try6-opt2.repack-nonPC.pdb.gz 250 0.5397 1.7164 1.6934 3.0810 3.0858 3.3967 3.4877 1.4364 0.3319 0.0865 -5.1953 -0.1928 0.1158 0.0151 0.0271 0.1472 0.1598 0.1334 -0.6106 -0.4102 -0.1119 -0.0800 0.0000 0.0000 166.5709 -0.6704 -0.6515 -0.7703 -0.7143 -0.8806 -0.8591 -0.8636 -0.8523 0.0000 0.5240 16.8499 2.8243 16.2059 2.7854 -52.1000 -48.7826 0.0000 11.4467 T0381.try23-opt2.repack-nonPC.pdb.gz 250 0.5293 1.6269 1.6620 3.0128 2.9582 3.2771 3.4715 0.2181 0.1872 0.1729 -5.3079 -0.1925 0.0326 0.0151 0.0078 0.1604 0.1673 0.1491 -0.7178 -0.4841 -0.1271 -0.1004 0.0000 0.0000 151.0847 -0.6629 -0.6639 -0.7695 -0.6824 -0.8659 -0.8523 -0.8777 -0.8205 0.0000 0.5364 14.8772 2.6998 14.5542 2.6779 -50.3000 -46.8541 0.0000 11.8514 T0381.try20-opt2.gromacs0.repack-nonPC.pdb.gz 250 0.5293 1.6396 1.6669 3.0294 2.9858 3.2923 3.4795 0.2571 0.1799 0.2444 -4.9517 -0.1964 0.0288 0.0113 0.0271 0.3519 0.3891 0.3619 -0.6680 -0.4627 -0.1186 -0.0849 0.0000 0.0000 161.2692 -0.6469 -0.6473 -0.7885 -0.7070 -0.8537 -0.8389 -0.8695 -0.8212 0.0000 0.5367 14.8442 2.6976 14.5068 2.6746 -50.0000 -46.8086 0.0000 11.8762 T0381.try1-opt2.repack-nonPC.pdb.gz 250 0.5233 1.6388 1.6713 3.0556 2.9947 3.2951 3.4635 0.2364 0.2429 0.1409 -5.7089 -0.1945 0.1645 0.0415 0.0559 0.0227 0.0203 0.0089 -0.6674 -0.4750 -0.1221 -0.0948 0.0000 0.0000 155.1864 -0.6722 -0.6432 -0.7712 -0.7056 -0.8639 -0.8255 -0.8386 -0.8079 0.0000 0.5409 14.8268 2.6964 14.5370 2.6767 -50.4000 -47.1346 0.0000 12.3653 T0381.try20-opt2.repack-nonPC.pdb.gz 250 0.5273 1.6276 1.6461 3.0059 2.9620 3.2892 3.4721 0.2558 0.1828 0.1750 -5.4544 -0.2021 0.0373 0.0151 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