TITLE OMEGA-AGA-IVB REMARK THIS IS A SIMULATION BOX CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 MODEL 1 ATOM 1 N CYS A 4 -4.232 -17.209 -14.076 1.00 0.00 ATOM 2 CA CYS A 4 -4.104 -17.623 -12.650 1.00 0.00 ATOM 3 C CYS A 4 -4.102 -19.151 -12.561 1.00 0.00 ATOM 4 O CYS A 4 -4.060 -19.841 -13.560 1.00 0.00 ATOM 5 CB CYS A 4 -5.283 -17.066 -11.849 1.00 0.00 ATOM 6 SG CYS A 4 -6.804 -17.916 -12.339 1.00 0.00 ATOM 7 H CYS A 4 -4.946 -17.800 -14.546 1.00 0.00 : : : : ATOM 479 N PRO A 38 -8.714 -26.585 -2.955 1.00 0.00 ATOM 480 CA PRO A 38 -10.051 -26.003 -3.175 1.00 0.00 ATOM 481 C PRO A 38 -10.716 -25.684 -1.833 1.00 0.00 ATOM 482 CB PRO A 38 -10.836 -27.088 -3.923 1.00 0.00 ATOM 483 CG PRO A 38 -9.899 -28.312 -4.098 1.00 0.00 ATOM 484 CD PRO A 38 -8.545 -27.958 -3.465 1.00 0.00 ATOM 485 HA PRO A 38 -9.981 -25.115 -3.783 1.00 0.00 ATOM 486 HB2 PRO A 38 -11.705 -27.372 -3.349 1.00 0.00 ATOM 487 HB3 PRO A 38 -11.139 -26.719 -4.891 1.00 0.00 ATOM 488 HG2 PRO A 38 -10.323 -29.171 -3.599 1.00 0.00 ATOM 489 HG3 PRO A 38 -9.768 -28.525 -5.148 1.00 0.00 ATOM 490 HD2 PRO A 38 -8.321 -28.635 -2.654 1.00 0.00 ATOM 491 HD3 PRO A 38 -7.763 -27.989 -4.209 1.00 0.00 TER ENDMDL TITLE OMEGA-AGA-IVB in water REMARK THIS IS A SIMULATION BOX CRYST1 52.459 52.459 52.459 90.00 90.00 90.00 P 1 1 MODEL 2 ATOM 1 N CYS 4 -3.847 -17.013 -11.772 1.00 0.00 ATOM 2 H1 CYS 4 -3.297 -17.488 -12.457 1.00 0.00 ATOM 3 H2 CYS 4 -4.803 -16.932 -12.067 1.00 0.00 ATOM 4 H3 CYS 4 -3.529 -16.067 -11.693 1.00 0.00 ATOM 5 CA CYS 4 -3.740 -17.736 -10.495 1.00 0.00 ATOM 6 CB CYS 4 -4.814 -17.274 -9.507 1.00 0.00 ATOM 7 SG CYS 4 -6.552 -17.289 -10.098 1.00 0.00 ATOM 8 C CYS 4 -4.065 -19.208 -10.730 1.00 0.00 ATOM 9 O CYS 4 -4.727 -19.506 -11.722 1.00 0.00 ATOM 10 N ILE 5 -3.880 -20.003 -9.669 1.00 0.00 ATOM 11 H ILE 5 -3.174 -19.796 -9.001 1.00 0.00 ATOM 12 CA ILE 5 -4.370 -21.388 -9.571 1.00 0.00 ATOM 13 CB ILE 5 -3.399 -22.231 -8.740 1.00 0.00 ATOM 14 CG1 ILE 5 -2.011 -22.164 -9.377 1.00 0.00 ATOM 15 CG2 ILE 5 -3.836 -23.695 -8.636 1.00 0.00 ATOM 16 CD ILE 5 -0.947 -21.764 -8.349 1.00 0.00 ATOM 17 C ILE 5 -5.807 -21.361 -9.041 1.00 0.00 ATOM 18 O ILE 5 -6.056 -21.503 -7.842 1.00 0.00 ATOM 19 N ALA 6 -6.652 -20.929 -9.969 1.00 0.00 ATOM 20 H ALA 6 -6.348 -20.350 -10.721 1.00 0.00 ATOM 21 CA ALA 6 -8.114 -20.878 -9.828 1.00 0.00 ATOM 22 CB ALA 6 -8.586 -20.111 -11.061 1.00 0.00 ATOM 23 C ALA 6 -8.836 -22.231 -9.840 1.00 0.00 ATOM 24 O ALA 6 -9.845 -22.296 -9.154 1.00 0.00 ATOM 25 N GLU 7 -8.283 -23.268 -10.458 1.00 0.00 ATOM 26 H GLU 7 -7.346 -23.192 -10.801 1.00 0.00 ATOM 27 CA GLU 7 -8.985 -24.540 -10.679 1.00 0.00 ATOM 28 CB GLU 7 -9.447 -24.471 -12.140 1.00 0.00 ATOM 29 CG GLU 7 -10.509 -23.392 -12.391 1.00 0.00 ATOM 30 CD GLU 7 -11.139 -23.348 -13.791 1.00 0.00 ATOM 31 OE1 GLU 7 -12.263 -22.818 -13.950 1.00 0.00 ATOM 32 OE2 GLU 7 -10.561 -23.973 -14.705 1.00 0.00 ATOM 33 C GLU 7 -7.922 -25.639 -10.631 1.00 0.00 ATOM 34 O GLU 7 -6.867 -25.436 -11.232 1.00 0.00 ATOM 35 N ASP 8 -8.189 -26.685 -9.854 1.00 0.00 ATOM 36 H ASP 8 -8.999 -26.563 -9.288 1.00 0.00 ATOM 37 CA ASP 8 -7.403 -27.893 -9.528 1.00 0.00 ATOM 38 CB ASP 8 -7.762 -29.025 -10.492 1.00 0.00 ATOM 39 CG ASP 8 -7.306 -30.421 -10.065 1.00 0.00 ATOM 40 OD1 ASP 8 -7.946 -30.938 -9.118 1.00 0.00 ATOM 41 OD2 ASP 8 -6.353 -30.933 -10.693 1.00 0.00 ATOM 42 C ASP 8 -5.882 -27.828 -9.430 1.00 0.00 : : : : : : : : : ATOM 323 O THR 37 -8.282 -26.338 -3.068 1.00 0.00 ATOM 324 N PRO 38 -7.887 -25.959 -5.277 1.00 0.00 ATOM 325 CA PRO 38 -9.224 -25.402 -5.569 1.00 0.00 ATOM 326 CB PRO 38 -8.929 -24.076 -6.269 1.00 0.00 ATOM 327 CG PRO 38 -7.638 -24.404 -7.016 1.00 0.00 ATOM 328 CD PRO 38 -6.882 -25.488 -6.235 1.00 0.00 ATOM 329 C PRO 38 -10.133 -26.325 -6.370 1.00 0.00 ATOM 330 O1 PRO 38 -11.359 -26.353 -6.141 1.00 0.00 ATOM 331 O2 PRO 38 -9.571 -27.220 -7.040 1.00 0.00 ATOM 332 OW SOL 39 -28.984 -17.480 -30.099 1.00 0.00 ATOM 333 HW1 SOL 39 -28.760 -17.177 -31.027 1.00 0.00 ATOM 334 HW2 SOL 39 -29.682 -16.881 -29.710 1.00 0.00 ATOM 335 OW SOL 40 -16.329 -31.119 -13.892 1.00 0.00 ATOM 336 HW1 SOL 40 -15.599 -31.757 -14.116 1.00 0.00 ATOM 337 HW2 SOL 40 -17.200 -31.625 -13.830 1.00 0.00 ATOM 338 OW SOL 41 -7.547 -18.770 3.379 1.00 0.00 ATOM 339 HW1 SOL 41 -6.619 -18.506 3.615 1.00 0.00 : : : : : : : : : ATOM 3680 OW SOL 1155 -2.381 -53.087 4.843 1.00 0.00 ATOM 3681 HW1 SOL 1155 -2.433 -52.586 3.980 1.00 0.00 ATOM 3682 HW2 SOL 1155 -1.453 -53.041 5.196 1.00 0.00 ATOM 3683 OW SOL 1156 -37.956 -20.817 -13.515 1.00 0.00 ATOM 3684 HW1 SOL 1156 -38.780 -20.921 -14.077 1.00 0.00 ATOM 3685 HW2 SOL 1156 -37.406 -20.059 -13.860 1.00 0.00 ATOM 3686 OW SOL 1157 -22.374 -31.937 -2.805 1.00 0.00 ATOM 3687 HW1 SOL 1157 -23.021 -31.824 -2.062 1.00 0.00 ATOM 3688 HW2 SOL 1157 -22.374 -32.893 -3.109 1.00 0.00 ATOM 3689 OW SOL 1158 -30.891 -57.330 -8.451 1.00 0.00 ATOM 3690 HW1 SOL 1158 -31.589 -57.553 -7.760 1.00 0.00 ATOM 3691 HW2 SOL 1158 -30.487 -58.179 -8.787 1.00 0.00 ATOM 3692 OW SOL 1159 -18.936 -10.065 -2.956 1.00 0.00 ATOM 3693 HW1 SOL 1159 -18.555 -10.197 -2.051 1.00 0.00 ATOM 3694 HW2 SOL 1159 -18.291 -9.546 -3.528 1.00 0.00 ATOM 3695 OW SOL 1160 -41.333 -26.491 -2.742 1.00 0.00 ATOM 3696 HW1 SOL 1160 -41.677 -26.355 -1.809 1.00 0.00 ATOM 3697 HW2 SOL 1160 -40.352 -26.698 -2.704 1.00 0.00 ATOM 3698 OW SOL 1161 -27.478 -40.128 -33.828 1.00 0.00 : : : : : : : : : ATOM 14233 HW2 SOL 4672 -4.946 -57.755 9.896 1.00 0.00 ATOM 14234 OW SOL 4673 5.451 -23.028 -13.843 1.00 0.00 ATOM 14235 HW1 SOL 4673 4.812 -23.769 -14.064 1.00 0.00 ATOM 14236 HW2 SOL 4673 5.978 -23.279 -13.029 1.00 0.00 ATOM 14237 OW SOL 4674 8.825 -49.929 -13.802 1.00 0.00 ATOM 14238 HW1 SOL 4674 9.561 -49.745 -13.150 1.00 0.00 ATOM 14239 HW2 SOL 4674 8.585 -49.082 -14.281 1.00 0.00 ATOM 14240 OW SOL 4675 -34.233 -44.910 -5.594 1.00 0.00 ATOM 14241 HW1 SOL 4675 -35.227 -44.756 -5.635 1.00 0.00 ATOM 14242 HW2 SOL 4675 -34.025 -45.841 -5.888 1.00 0.00 ATOM 14243 OW SOL 4676 -31.355 -30.585 1.096 1.00 0.00 ATOM 14244 HW1 SOL 4676 -32.263 -30.919 1.312 1.00 0.00 ATOM 14245 HW2 SOL 4676 -30.729 -30.774 1.847 1.00 0.00 ATOM 14246 OW SOL 4677 6.486 -50.840 22.352 1.00 0.00 ATOM 14247 HW1 SOL 4677 6.787 -49.891 22.446 1.00 0.00 ATOM 14248 HW2 SOL 4677 7.218 -51.458 22.652 1.00 0.00 ATOM 14249 OW SOL 4678 2.816 -16.518 14.053 1.00 0.00 ATOM 14250 HW1 SOL 4678 3.417 -17.289 14.271 1.00 0.00 ATOM 14251 HW2 SOL 4678 2.886 -16.306 13.086 1.00 0.00 ATOM 14252 OW SOL 4679 -35.692 -47.647 -10.528 1.00 0.00 ATOM 14253 HW1 SOL 4679 -36.566 -47.681 -11.007 1.00 0.00 ATOM 14254 HW2 SOL 4679 -35.374 -46.699 -10.482 1.00 0.00 TER ENDMDL