# cost function cost = # ( 5 * near_backbone(9.65) + 5 * pred_nb11_2k_simple(9.65) + 5 * pred_nb11_2k(9.65) + 5 * pred_nb11_04_simple(9.65) + 5 * pred_nb11_04(9.65) + 5 * pred_nb11_06_simple(9.65) + 5 * pred_nb11_06(9.65) + 5 * cb14(14) + 5 * pred_cb14_2k_simple(14) + 5 * pred_cb14_2k(14) + 5 * pred_cb14_04_simple(14) + 5 * pred_cb14_04(14) + 5 * pred_cb14_06_simple(14) + 5 * pred_cb14_06(14) + 3 * pred_alpha2k + 4 * pred_alpha04 + 5 * pred_alpha06 + 5 * CB8-sep9(8) + 5 * pred_CB8-sep9_06(8) + 5 * pred_CB8-sep9_06_simple(8) ) # 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 near_backbone pred_nb11_2k_simple pred_nb11_2k pred_nb11_04_simple pred_nb11_04 pred_nb11_06_simple pred_nb11_06 cb14 pred_cb14_2k_simple pred_cb14_2k pred_cb14_04_simple pred_cb14_04 pred_cb14_06_simple pred_cb14_06 pred_alpha2k pred_alpha04 pred_alpha06 CB8-sep9 pred_CB8-sep9_06 pred_CB8-sep9_06_simple 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 2hdyA 403 1.6218 1.8678 2.8674 1.8500 2.8496 1.8006 2.8002 1.4001 1.3571 3.4980 1.4258 3.5667 1.3094 3.4502 0.5507 0.4748 0.4112 1.2287 1.9546 1.9513 189.6039 -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 93.0000 -876.4000 T0339TS416_1-scwrl 403 1.7465 2.0771 3.1100 2.0240 3.0569 2.0049 3.0378 1.4853 1.5272 3.7551 1.5737 3.8017 1.4820 3.7099 0.7134 0.7346 0.7611 1.3162 2.1177 2.1062 208.5461 -0.6273 -0.5817 -0.8579 -0.7401 -0.8947 -0.8246 -0.9425 -0.8952 0.0000 0.2805 3.3460 1.2078 2.6627 0.9793 -79.5285 -75.0355 0.0000 -202.7208 T0339TS020_4-scwrl 403 1.7400 2.1028 3.1391 2.0419 3.0782 2.0225 3.0588 1.4564 1.4987 3.7038 1.5100 3.7151 1.4057 3.6108 0.6774 0.6538 0.6748 1.2827 2.0626 2.0607 205.4709 -0.6126 -0.5553 -0.8663 -0.7452 -0.8612 -0.7807 -0.9381 -0.8725 0.0000 0.3139 3.1143 1.1360 2.2899 0.8285 -79.1563 -75.0801 0.0000 -200.3282 T0339TS020_1-scwrl 403 1.7331 2.0858 3.1186 2.0318 3.0646 1.9905 3.0233 1.4483 1.4879 3.6876 1.5160 3.7158 1.3833 3.5830 0.6620 0.6248 0.6234 1.2884 2.0657 2.0617 204.0303 -0.6128 -0.5673 -0.8772 -0.7638 -0.8384 -0.7807 -0.9324 -0.8812 0.0000 0.3153 3.1453 1.1459 2.3587 0.8581 -78.3499 -74.2139 0.0000 -199.0300 T0339TS020_2-scwrl 403 1.7331 2.0858 3.1186 2.0318 3.0646 1.9905 3.0233 1.4483 1.4879 3.6876 1.5160 3.7158 1.3833 3.5830 0.6620 0.6248 0.6234 1.2884 2.0657 2.0617 204.0303 -0.6128 -0.5673 -0.8772 -0.7638 -0.8384 -0.7807 -0.9324 -0.8812 0.0000 0.3153 3.1453 1.1459 2.3587 0.8581 -78.3499 -74.2139 0.0000 -199.0300 T0339TS020_1o-scwrl 403 1.7331 2.0858 3.1186 2.0318 3.0646 1.9905 3.0233 1.4484 1.4879 3.6878 1.5160 3.7159 1.3833 3.5832 0.6605 0.6224 0.6213 1.2884 2.0657 2.0617 204.0090 -0.6068 -0.5649 -0.8760 -0.7630 -0.8384 -0.7807 -0.9323 -0.8812 0.0000 0.3152 3.1461 1.1462 2.3587 0.8581 -78.3499 -74.2341 0.0000 -198.5507 T0339TS020_5-scwrl 403 1.7088 2.0348 3.0678 1.9938 3.0268 1.9629 2.9958 1.4578 1.4738 3.6811 1.5331 3.7404 1.3985 3.6057 0.6502 0.6319 0.6360 1.2634 2.0172 2.0132 202.5326 -0.6151 -0.5553 -0.8698 -0.7649 -0.8680 -0.7851 -0.9427 -0.8775 0.0000 0.3079 3.3824 1.2186 2.5103 0.9204 -78.8462 -74.5528 0.0000 -196.5552 T0339TS020_4 403 1.7400 2.1028 3.1391 2.0419 3.0782 2.0225 3.0588 1.4579 1.5053 3.7134 1.5146 3.7227 1.4073 3.6153 0.6774 0.6538 0.6748 1.2949 2.0768 2.0738 205.8479 -0.5975 -0.5433 -0.7744 -0.7019 -0.8612 -0.7807 -0.9381 -0.8725 0.0000 0.3139 3.1190 1.1375 2.2899 0.8285 -79.1563 -75.0801 0.0000 -192.1587 T0339TS416_1 403 1.7465 2.0771 3.1100 2.0240 3.0569 2.0049 3.0378 1.4852 1.5449 3.7725 1.5718 3.7995 1.4859 3.7135 0.7134 0.7346 0.7611 1.3227 2.1172 2.1062 208.7674 -0.6362 -0.5986 -0.7147 -0.6451 -0.8947 -0.8246 -0.9425 -0.8952 0.0000 0.2805 3.3467 1.2080 2.6627 0.9793 -79.5285 -75.0355 0.0000 -192.0923 T0339TS020_1o 403 1.7331 2.0858 3.1186 2.0318 3.0646 1.9905 3.0233 1.4481 1.4770 3.6798 1.5065 3.7093 1.3751 3.5779 0.6605 0.6224 0.6213 1.2958 2.0713 2.0662 203.8526 -0.6130 -0.5577 -0.7971 -0.7095 -0.8384 -0.7807 -0.9323 -0.8812 0.0000 0.3152 3.1284 1.1405 2.3587 0.8581 -78.3499 -74.2341 0.0000 -192.0834 T0339TS020_1 403 1.7331 2.0858 3.1186 2.0318 3.0646 1.9905 3.0233 1.4481 1.4770 3.6798 1.5065 3.7093 1.3751 3.5779 0.6620 0.6248 0.6234 1.2958 2.0713 2.0662 203.8770 -0.6130 -0.5577 -0.7973 -0.7095 -0.8384 -0.7807 -0.9324 -0.8812 0.0000 0.3153 3.1284 1.1405 2.3587 0.8581 -78.3499 -74.2139 0.0000 -192.0384 T0339TS020_2 403 1.7331 2.0858 3.1186 2.0318 3.0646 1.9905 3.0233 1.4481 1.4770 3.6798 1.5065 3.7093 1.3751 3.5779 0.6620 0.6248 0.6234 1.2958 2.0713 2.0662 203.8770 -0.6130 -0.5577 -0.7973 -0.7095 -0.8384 -0.7807 -0.9324 -0.8812 0.0000 0.3153 3.1284 1.1405 2.3587 0.8581 -78.3499 -74.2139 0.0000 -192.0384 T0339TS020_5 403 1.7088 2.0348 3.0678 1.9938 3.0268 1.9629 2.9958 1.4591 1.4797 3.6880 1.5429 3.7512 1.4078 3.6161 0.6502 0.6319 0.6360 1.2697 2.0269 2.0218 202.9278 -0.6127 -0.5529 -0.7969 -0.7278 -0.8680 -0.7851 -0.9427 -0.8775 0.0000 0.3079 3.3544 1.2103 2.5103 0.9204 -78.8462 -74.5528 0.0000 -191.1058 T0339TS027_5-scwrl 403 1.7474 2.0791 3.1096 2.0357 3.0662 2.0106 3.0410 1.4902 1.4605 3.7013 1.5110 3.7518 1.4016 3.6424 0.8734 0.8726 0.9152 1.3003 2.0224 2.0102 207.5914 -0.5819 -0.5216 -0.8422 -0.7331 -0.8217 -0.7544 -0.9497 -0.8643 0.0000 0.2894 3.5633 1.2707 2.7734 1.0201 -79.0943 -75.0749 0.0000 -189.0477 T0339TS027_4-scwrl 403 1.7289 2.0165 3.0227 2.0899 3.0961 2.0552 3.0614 1.5146 1.3966 3.6418 1.5362 3.7814 1.4195 3.6646 0.7482 0.7920 0.8386 1.2798 2.0592 2.0486 206.6708 -0.5856 -0.5216 -0.8420 -0.7614 -0.8375 -0.7544 -0.9321 -0.8912 0.0000 0.3056 3.4479 1.2378 2.6329 0.9681 -78.4119 -74.1646 0.0000 -188.7717 T0339TS027_2-scwrl 403 1.7256 2.0177 3.0338 2.0677 3.0837 2.0388 3.0549 1.5022 1.4323 3.6729 1.5472 3.7878 1.4271 3.6677 0.6913 0.7280 0.7662 1.2865 2.0485 2.0424 206.0008 -0.5524 -0.4952 -0.8676 -0.7410 -0.8222 -0.7412 -0.9588 -0.8756 0.0000 0.3044 3.4192 1.2294 2.6132 0.9606 -79.0323 -74.9361 0.0000 -188.0299 T0339TS027_5 403 1.7474 2.0791 3.1096 2.0357 3.0662 2.0106 3.0410 1.4863 1.4586 3.6936 1.5146 3.7496 1.4031 3.6382 0.8734 0.8726 0.9152 1.3019 2.0234 2.0112 207.5360 -0.5899 -0.5337 -0.8137 -0.6981 -0.8217 -0.7544 -0.9497 -0.8643 0.0000 0.2894 3.4658 1.2429 2.7734 1.0201 -79.0943 -75.0749 0.0000 -187.8448 T0339TS020_3-scwrl 403 1.7188 2.1015 3.1278 2.0489 3.0753 2.0179 3.0443 1.4403 1.5177 3.7092 1.5383 3.7298 1.4182 3.6097 0.7213 0.6867 0.6810 1.2697 2.0364 2.0334 205.5011 -0.5839 -0.5385 -0.8601 -0.7645 -0.8421 -0.7719 -0.9484 -0.8756 0.0000 0.3247 3.4617 1.2418 2.5827 0.9488 -78.1638 -73.8410 0.0000 -186.8667 T0339TS030_1u-scwrl 403 1.7674 2.0859 3.1254 2.0615 3.1010 2.0109 3.0505 1.4707 1.5315 3.7499 1.5732 3.7916 1.4525 3.6709 0.7946 0.7680 0.7820 1.3610 2.1311 2.1121 209.6013 -0.5735 -0.5312 -0.8531 -0.7441 -0.8132 -0.7588 -0.9353 -0.8564 0.0000 0.3179 3.3676 1.2142 2.5909 0.9520 -79.0943 -73.5840 0.0000 -186.7855 T0339TS136_4-scwrl 403 1.7716 2.0540 3.1130 2.0974 3.1565 2.0651 3.1241 1.4994 1.5018 3.7363 1.6035 3.8380 1.4882 3.7227 0.7006 0.7639 0.7604 1.3294 2.1578 2.1449 210.9779 -0.5852 -0.5312 -0.8687 -0.7318 -0.8319 -0.7632 -0.9607 -0.8571 0.0000 0.3156 3.4507 1.2386 2.6509 0.9749 -78.0397 -74.2269 0.0000 -186.5228 T0339TS010_4-scwrl 403 1.6880 2.0329 3.0355 1.9993 3.0019 1.9798 2.9823 1.4388 1.4537 3.6452 1.5032 3.6947 1.4280 3.6195 0.2267 0.2421 0.2360 1.2530 2.0142 2.0121 196.7386 -0.5653 -0.5385 -0.8276 -0.7249 -0.8173 -0.7939 -0.8883 -0.8227 0.0000 0.3044 3.3511 1.2093 2.6427 0.9718 -77.9777 -73.9720 0.0000 -185.6327 T0339TS010_4o-scwrl 403 1.6876 2.0329 3.0350 1.9993 3.0014 1.9798 2.9819 1.4393 1.4537 3.6458 1.5032 3.6952 1.4280 3.6200 0.2182 0.2276 0.2228 1.2535 2.0139 2.0117 196.5898 -0.5642 -0.5361 -0.8267 -0.7194 -0.8173 -0.7939 -0.8883 -0.8227 0.0000 0.3045 3.3518 1.2095 2.6428 0.9718 -78.0397 -73.9654 0.0000 -185.1546 T0339TS178_2-scwrl 403 1.7577 2.0490 3.0825 2.0877 3.1211 2.0614 3.0948 1.5593 1.4611 3.7638 1.5908 3.8935 1.4682 3.7709 0.7714 0.8234 0.8437 1.3264 2.1206 2.1079 211.4101 -0.5564 -0.5192 -0.8934 -0.7742 -0.8192 -0.7675 -0.9606 -0.8750 0.0000 0.3155 3.6770 1.3021 2.8653 1.0527 -77.9777 -73.8405 0.0000 -182.9520 T0339TS179_2-scwrl 403 1.7577 2.0490 3.0825 2.0877 3.1211 2.0614 3.0948 1.5593 1.4611 3.7638 1.5908 3.8935 1.4682 3.7709 0.7714 0.8234 0.8437 1.3264 2.1206 2.1079 211.4101 -0.5564 -0.5192 -0.8934 -0.7742 -0.8192 -0.7675 -0.9606 -0.8750 0.0000 0.3155 3.6770 1.3021 2.8653 1.0527 -77.9777 -73.8405 0.0000 -182.9520 T0339TS020_3 403 1.7188 2.1015 3.1278 2.0489 3.0753 2.0179 3.0443 1.4394 1.5106 3.7049 1.5379 3.7321 1.4180 3.6123 0.7213 0.6867 0.6810 1.2761 2.0355 2.0324 205.4839 -0.6001 -0.5433 -0.7963 -0.7197 -0.8421 -0.7719 -0.9484 -0.8756 0.0000 0.3247 3.4390 1.2352 2.5827 0.9488 -78.1638 -73.8410 0.0000 -182.7142 T0339TS178_2 403 1.7577 2.0490 3.0825 2.0877 3.1211 2.0614 3.0948 1.5593 1.4611 3.7638 1.5908 3.8935 1.4682 3.7709 0.7714 0.8234 0.8437 1.3264 2.1206 2.1079 211.4101 -0.5564 -0.5192 -0.8934 -0.7714 -0.8192 -0.7675 -0.9606 -0.8750 0.0000 0.3155 3.6938 1.3066 2.8653 1.0527 -77.9777 -73.8405 0.0000 -182.6500 T0339TS179_2 403 1.7577 2.0490 3.0825 2.0877 3.1211 2.0614 3.0948 1.5593 1.4611 3.7638 1.5908 3.8935 1.4682 3.7709 0.7714 0.8234 0.8437 1.3264 2.1206 2.1079 211.4101 -0.5564 -0.5192 -0.8934 -0.7714 -0.8192 -0.7675 -0.9606 -0.8750 0.0000 0.3155 3.6938 1.3066 2.8653 1.0527 -77.9777 -73.8405 0.0000 -182.6500 T0339TS030_5u-scwrl 403 1.7722 2.0779 3.1249 2.0521 3.0991 2.0021 3.0491 1.4739 1.5644 3.7852 1.5907 3.8115 1.4911 3.7120 0.7955 0.8058 0.8460 1.4170 2.2495 2.2205 212.3062 -0.5605 -0.5240 -0.8217 -0.7101 -0.8286 -0.7675 -0.9389 -0.8706 0.0000 0.3132 3.4170 1.2288 2.7655 1.0172 -79.5906 -74.2255 0.0000 -182.5380 T0339TS027_2 403 1.7256 2.0177 3.0338 2.0677 3.0837 2.0388 3.0549 1.5060 1.4277 3.6723 1.5413 3.7860 1.4246 3.6693 0.6913 0.7280 0.7662 1.2924 2.0508 2.0447 206.0030 -0.5547 -0.4856 -0.7946 -0.7088 -0.8222 -0.7412 -0.9588 -0.8756 0.0000 0.3044 3.4358 1.2343 2.6132 0.9606 -79.0323 -74.9361 0.0000 -182.2313 T0339TS010_4o 403 1.6876 2.0329 3.0350 1.9993 3.0014 1.9798 2.9819 1.4356 1.4454 3.6364 1.4901 3.6811 1.4120 3.6030 0.2182 0.2276 0.2228 1.2492 2.0167 2.0146 196.1895 -0.5741 -0.5529 -0.8026 -0.6590 -0.8173 -0.7939 -0.8883 -0.8227 0.0000 0.3045 3.3558 1.2107 2.6428 0.9718 -78.0397 -73.9654 0.0000 -182.2258 T0339TS010_4 403 1.6880 2.0329 3.0355 1.9993 3.0019 1.9798 2.9823 1.4356 1.4454 3.6364 1.4901 3.6811 1.4120 3.6030 0.2267 0.2421 0.2360 1.2492 2.0167 2.0146 196.3483 -0.5741 -0.5529 -0.8026 -0.6590 -0.8173 -0.7939 -0.8883 -0.8227 0.0000 0.3044 3.3558 1.2107 2.6427 0.9718 -77.9777 -73.9720 0.0000 -182.1972 T0339TS027_4 403 1.7289 2.0165 3.0227 2.0899 3.0961 2.0552 3.0614 1.5150 1.3960 3.6413 1.5397 3.7850 1.4156 3.6609 0.7482 0.7920 0.8386 1.2798 2.0564 2.0500 206.6587 -0.5898 -0.5312 -0.7465 -0.7038 -0.8375 -0.7544 -0.9321 -0.8912 0.0000 0.3056 3.4462 1.2373 2.6329 0.9681 -78.4119 -74.1646 0.0000 -181.8280 T0339TS136_1-scwrl 403 1.7783 2.0329 3.0934 2.0857 3.1462 2.0623 3.1228 1.5212 1.4406 3.6991 1.5974 3.8559 1.4622 3.7207 0.8113 0.8715 0.8691 1.3216 2.1183 2.1033 211.0753 -0.5791 -0.5288 -0.8559 -0.7612 -0.8272 -0.7632 -0.9595 -0.8788 0.0000 0.3146 3.6104 1.2838 2.9226 1.0725 -77.3573 -73.8250 0.0000 -181.7048 T0339TS136_4 403 1.7716 2.0540 3.1130 2.0974 3.1565 2.0651 3.1241 1.4919 1.4921 3.7214 1.5987 3.8280 1.4842 3.7134 0.7006 0.7639 0.7604 1.3186 2.1575 2.1474 210.6339 -0.5814 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1.2889 2.9226 1.0725 -77.3573 -73.8250 0.0000 -179.1041 T0339TS671_2-scwrl 403 1.7239 1.9948 3.0389 2.0243 3.0684 2.0199 3.0641 1.4788 1.4135 3.6497 1.5289 3.7651 1.4417 3.6779 0.7076 0.7510 0.7668 1.3009 2.1034 2.0934 205.8988 -0.5603 -0.5048 -0.8349 -0.7266 -0.7824 -0.7105 -0.9721 -0.8710 0.0000 0.3492 3.3493 1.2087 2.5951 0.9536 -79.5906 -75.2363 0.0000 -178.7671 T0339TS556_4-scwrl 403 1.7696 1.9840 3.0298 2.0354 3.0812 2.0501 3.0958 1.4967 1.4087 3.6461 1.5220 3.7594 1.4817 3.7191 0.5387 0.6322 0.6901 1.3362 2.1553 2.1426 206.1643 -0.5825 -0.5361 -0.8815 -0.7102 -0.8120 -0.7763 -0.9402 -0.8119 0.0000 0.3540 3.4911 1.2502 2.6787 0.9853 -78.7841 -74.7146 0.0000 -178.3014 T0339TS706_2-scwrl 403 1.7659 2.0938 3.1663 2.0342 3.1068 2.0268 3.0993 1.5302 1.5359 3.8139 1.5772 3.8552 1.4392 3.7172 0.8087 0.7913 0.8234 1.3929 2.1578 2.1267 211.9037 -0.5791 -0.5312 -0.8715 -0.7674 -0.8240 -0.7763 -0.9523 -0.9031 1.0000 0.3132 3.4580 1.2407 2.7273 1.0033 -78.3499 -73.7392 0.0000 -177.9550 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0.6311 0.4442 0.5833 0.3619 0.4575 0.8760 0.5185 0.9370 0.4340 0.8525 0.0518 0.0584 0.0592 0.1492 0.3966 0.3966 45.5494 -0.0079 -0.0072 -0.2969 -0.2308 -0.0146 -0.0132 -0.5070 -0.3750 0.0000 0.9951 7.4653 2.0103 6.8690 1.9270 -5.8313 -5.5227 2751.0000 829.7977 T0339TS193_1_2 59 0.2649 0.4734 0.6036 0.4802 0.6103 0.4368 0.5670 0.3672 0.4352 0.8657 0.5110 0.9414 0.4258 0.8562 -0.0144 -0.0127 -0.0134 0.1522 0.3532 0.3532 43.3243 -0.0114 -0.0120 -0.5056 -0.4167 -0.0160 -0.0175 -0.9021 -0.8000 0.0000 0.9973 14.6023 2.6812 13.9467 2.6352 -4.4045 -4.2670 2751.0000 849.2441 T0339TS193_1_2-scwrl 58 0.2605 0.4636 0.5917 0.4691 0.5972 0.4300 0.5581 0.3562 0.4225 0.8405 0.5002 0.9182 0.4189 0.8369 -0.0144 -0.0127 -0.0134 0.1504 0.3450 0.3450 42.3587 -0.0114 -0.0120 -0.5056 -0.4167 -0.0160 -0.0175 -0.9021 -0.8000 0.0000 0.9973 14.4745 2.6724 13.8005 2.6247 -4.4045 -4.2695 2756.0000 849.6179 T0339TS193_4_2 59 0.2774 0.5093 0.6514 0.5022 0.6444 0.4637 0.6059 0.3299 0.4448 0.8392 0.5149 0.9092 0.4320 0.8263 0.0444 0.0490 0.0495 0.1479 0.3847 0.3847 44.9165 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9972 12.9393 2.5603 12.3880 2.5167 -4.0323 -3.9608 2751.0000 906.7622 T0339TS193_4_2-scwrl 58 0.2750 0.5023 0.6424 0.4953 0.6354 0.4581 0.5982 0.3309 0.4349 0.8285 0.5067 0.9003 0.4273 0.8209 0.0444 0.0490 0.0495 0.1461 0.3766 0.3766 44.3536 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9975 12.8731 2.5551 12.2734 2.5074 -3.9702 -3.9226 2756.0000 907.4542