USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 159 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 194 CYS SG : rot 95:sc= -3.23! USER MOD Set 1.2: A 196 CYS SG : rot 97:sc= 0.0572 USER MOD Set 1.3: B 20 CYS SG : rot 90:sc= -0.432 USER MOD Set 1.4: B 23 CYS SG : rot -53:sc= -1.65 USER MOD Single : A 195 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0918) USER MOD Single : B 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 89 N ARG A 192 3.559 -10.550 1.536 1.00 0.00 N ATOM 90 CA ARG A 192 2.113 -10.496 1.709 1.00 0.00 C ATOM 91 C ARG A 192 1.634 -9.054 1.831 1.00 0.00 C ATOM 92 O ARG A 192 1.340 -8.576 2.926 1.00 0.00 O ATOM 93 CB ARG A 192 1.696 -11.288 2.943 1.00 0.00 C ATOM 94 CG ARG A 192 0.310 -11.901 2.834 1.00 0.00 C ATOM 95 CD ARG A 192 -0.358 -12.014 4.195 1.00 0.00 C ATOM 96 NE ARG A 192 -0.373 -10.737 4.904 1.00 0.00 N ATOM 97 CZ ARG A 192 -0.595 -10.617 6.211 1.00 0.00 C ATOM 98 NH1 ARG A 192 -0.820 -11.694 6.954 1.00 0.00 N ATOM 99 NH2 ARG A 192 -0.592 -9.418 6.776 1.00 0.00 N ATOM 0 HA ARG A 192 1.651 -10.941 0.828 1.00 0.00 H new ATOM 0 HB2 ARG A 192 2.422 -12.082 3.117 1.00 0.00 H new ATOM 0 HB3 ARG A 192 1.726 -10.632 3.813 1.00 0.00 H new ATOM 0 HG2 ARG A 192 -0.307 -11.292 2.174 1.00 0.00 H new ATOM 0 HG3 ARG A 192 0.383 -12.889 2.380 1.00 0.00 H new ATOM 0 HD2 ARG A 192 -1.380 -12.371 4.069 1.00 0.00 H new ATOM 0 HD3 ARG A 192 0.167 -12.756 4.796 1.00 0.00 H new ATOM 0 HE ARG A 192 -0.203 -9.887 4.366 1.00 0.00 H new ATOM 0 HH11 ARG A 192 -0.823 -12.619 6.524 1.00 0.00 H new ATOM 0 HH12 ARG A 192 -0.990 -11.597 7.955 1.00 0.00 H new ATOM 0 HH21 ARG A 192 -0.420 -8.588 6.209 1.00 0.00 H new ATOM 0 HH22 ARG A 192 -0.762 -9.326 7.777 1.00 0.00 H new ATOM 113 N VAL A 193 1.562 -8.362 0.697 1.00 0.00 N ATOM 114 CA VAL A 193 1.123 -6.973 0.676 1.00 0.00 C ATOM 115 C VAL A 193 -0.213 -6.829 -0.047 1.00 0.00 C ATOM 116 O VAL A 193 -0.859 -7.819 -0.387 1.00 0.00 O ATOM 117 CB VAL A 193 2.170 -6.060 0.007 1.00 0.00 C ATOM 118 CG1 VAL A 193 3.479 -6.096 0.780 1.00 0.00 C ATOM 119 CG2 VAL A 193 2.391 -6.467 -1.443 1.00 0.00 C ATOM 0 H VAL A 193 1.802 -8.742 -0.219 1.00 0.00 H new ATOM 0 HA VAL A 193 1.001 -6.663 1.714 1.00 0.00 H new ATOM 0 HB VAL A 193 1.792 -5.038 0.019 1.00 0.00 H new ATOM 0 HG11 VAL A 193 4.207 -5.446 0.294 1.00 0.00 H new ATOM 0 HG12 VAL A 193 3.309 -5.751 1.800 1.00 0.00 H new ATOM 0 HG13 VAL A 193 3.861 -7.117 0.801 1.00 0.00 H new ATOM 0 HG21 VAL A 193 3.133 -5.810 -1.896 1.00 0.00 H new ATOM 0 HG22 VAL A 193 2.746 -7.497 -1.482 1.00 0.00 H new ATOM 0 HG23 VAL A 193 1.452 -6.386 -1.991 1.00 0.00 H new ATOM 129 N CYS A 194 -0.638 -5.585 -0.240 1.00 0.00 N ATOM 130 CA CYS A 194 -1.917 -5.292 -0.878 1.00 0.00 C ATOM 131 C CYS A 194 -2.158 -6.112 -2.139 1.00 0.00 C ATOM 132 O CYS A 194 -1.402 -6.034 -3.107 1.00 0.00 O ATOM 133 CB CYS A 194 -2.013 -3.810 -1.217 1.00 0.00 C ATOM 134 SG CYS A 194 -3.641 -3.317 -1.866 1.00 0.00 S ATOM 0 H CYS A 194 -0.111 -4.757 0.039 1.00 0.00 H new ATOM 0 HA CYS A 194 -2.687 -5.567 -0.157 1.00 0.00 H new ATOM 0 HB2 CYS A 194 -1.795 -3.226 -0.323 1.00 0.00 H new ATOM 0 HB3 CYS A 194 -1.248 -3.563 -1.953 1.00 0.00 H new ATOM 0 HG CYS A 194 -4.380 -2.874 -0.893 1.00 0.00 H new ATOM 139 N LYS A 195 -3.260 -6.855 -2.127 1.00 0.00 N ATOM 140 CA LYS A 195 -3.671 -7.645 -3.263 1.00 0.00 C ATOM 141 C LYS A 195 -5.144 -7.392 -3.524 1.00 0.00 C ATOM 142 O LYS A 195 -5.992 -8.260 -3.318 1.00 0.00 O ATOM 143 CB LYS A 195 -3.421 -9.120 -3.013 1.00 0.00 C ATOM 144 CG LYS A 195 -1.984 -9.549 -3.263 1.00 0.00 C ATOM 145 CD LYS A 195 -1.824 -11.056 -3.148 1.00 0.00 C ATOM 146 CE LYS A 195 -1.374 -11.464 -1.755 1.00 0.00 C ATOM 147 NZ LYS A 195 0.101 -11.348 -1.591 1.00 0.00 N ATOM 0 H LYS A 195 -3.888 -6.921 -1.326 1.00 0.00 H new ATOM 0 HA LYS A 195 -3.087 -7.356 -4.137 1.00 0.00 H new ATOM 0 HB2 LYS A 195 -3.686 -9.354 -1.982 1.00 0.00 H new ATOM 0 HB3 LYS A 195 -4.082 -9.705 -3.653 1.00 0.00 H new ATOM 0 HG2 LYS A 195 -1.674 -9.224 -4.256 1.00 0.00 H new ATOM 0 HG3 LYS A 195 -1.326 -9.057 -2.547 1.00 0.00 H new ATOM 0 HD2 LYS A 195 -2.771 -11.542 -3.383 1.00 0.00 H new ATOM 0 HD3 LYS A 195 -1.097 -11.403 -3.882 1.00 0.00 H new ATOM 0 HE2 LYS A 195 -1.872 -10.837 -1.015 1.00 0.00 H new ATOM 0 HE3 LYS A 195 -1.681 -12.492 -1.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 0.389 -11.806 -0.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 0.577 -11.813 -2.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 0.369 -10.344 -1.565 1.00 0.00 H new ATOM 161 N CYS A 196 -5.431 -6.185 -3.973 1.00 0.00 N ATOM 162 CA CYS A 196 -6.799 -5.772 -4.269 1.00 0.00 C ATOM 163 C CYS A 196 -7.052 -5.772 -5.775 1.00 0.00 C ATOM 164 O CYS A 196 -6.223 -5.293 -6.549 1.00 0.00 O ATOM 165 CB CYS A 196 -7.075 -4.374 -3.702 1.00 0.00 C ATOM 166 SG CYS A 196 -7.260 -4.312 -1.887 1.00 0.00 S ATOM 0 H CYS A 196 -4.731 -5.463 -4.144 1.00 0.00 H new ATOM 0 HA CYS A 196 -7.473 -6.488 -3.798 1.00 0.00 H new ATOM 0 HB2 CYS A 196 -6.261 -3.711 -3.994 1.00 0.00 H new ATOM 0 HB3 CYS A 196 -7.984 -3.984 -4.160 1.00 0.00 H new ATOM 0 HG CYS A 196 -6.128 -3.970 -1.347 1.00 0.00 H new ATOM 171 N PRO A 197 -8.207 -6.306 -6.218 1.00 0.00 N ATOM 172 CA PRO A 197 -8.561 -6.357 -7.634 1.00 0.00 C ATOM 173 C PRO A 197 -9.244 -5.077 -8.106 1.00 0.00 C ATOM 174 O PRO A 197 -10.015 -5.087 -9.065 1.00 0.00 O ATOM 175 CB PRO A 197 -9.528 -7.533 -7.688 1.00 0.00 C ATOM 176 CG PRO A 197 -10.229 -7.500 -6.370 1.00 0.00 C ATOM 177 CD PRO A 197 -9.261 -6.902 -5.374 1.00 0.00 C ATOM 0 HA PRO A 197 -7.690 -6.463 -8.281 1.00 0.00 H new ATOM 0 HB2 PRO A 197 -10.231 -7.431 -8.514 1.00 0.00 H new ATOM 0 HB3 PRO A 197 -9.000 -8.475 -7.833 1.00 0.00 H new ATOM 0 HG2 PRO A 197 -11.139 -6.903 -6.431 1.00 0.00 H new ATOM 0 HG3 PRO A 197 -10.526 -8.503 -6.065 1.00 0.00 H new ATOM 0 HD2 PRO A 197 -9.744 -6.151 -4.748 1.00 0.00 H new ATOM 0 HD3 PRO A 197 -8.856 -7.661 -4.705 1.00 0.00 H new ATOM 185 N ARG A 198 -8.951 -3.979 -7.417 1.00 0.00 N ATOM 186 CA ARG A 198 -9.520 -2.674 -7.738 1.00 0.00 C ATOM 187 C ARG A 198 -9.272 -1.702 -6.589 1.00 0.00 C ATOM 188 O ARG A 198 -10.169 -1.421 -5.795 1.00 0.00 O ATOM 189 CB ARG A 198 -11.024 -2.785 -8.011 1.00 0.00 C ATOM 190 CG ARG A 198 -11.754 -3.688 -7.029 1.00 0.00 C ATOM 191 CD ARG A 198 -12.811 -2.929 -6.240 1.00 0.00 C ATOM 192 NE ARG A 198 -14.117 -3.581 -6.308 1.00 0.00 N ATOM 193 CZ ARG A 198 -15.206 -3.125 -5.694 1.00 0.00 C ATOM 194 NH1 ARG A 198 -15.150 -2.017 -4.964 1.00 0.00 N ATOM 195 NH2 ARG A 198 -16.355 -3.777 -5.810 1.00 0.00 N ATOM 0 H ARG A 198 -8.313 -3.968 -6.621 1.00 0.00 H new ATOM 0 HA ARG A 198 -9.034 -2.301 -8.639 1.00 0.00 H new ATOM 0 HB2 ARG A 198 -11.466 -1.789 -7.975 1.00 0.00 H new ATOM 0 HB3 ARG A 198 -11.175 -3.164 -9.022 1.00 0.00 H new ATOM 0 HG2 ARG A 198 -12.225 -4.508 -7.571 1.00 0.00 H new ATOM 0 HG3 ARG A 198 -11.035 -4.132 -6.340 1.00 0.00 H new ATOM 0 HD2 ARG A 198 -12.499 -2.850 -5.199 1.00 0.00 H new ATOM 0 HD3 ARG A 198 -12.892 -1.913 -6.627 1.00 0.00 H new ATOM 0 HE ARG A 198 -14.199 -4.436 -6.858 1.00 0.00 H new ATOM 0 HH11 ARG A 198 -14.269 -1.511 -4.872 1.00 0.00 H new ATOM 0 HH12 ARG A 198 -15.988 -1.672 -4.496 1.00 0.00 H new ATOM 0 HH21 ARG A 198 -16.404 -4.628 -6.370 1.00 0.00 H new ATOM 0 HH22 ARG A 198 -17.190 -3.427 -5.339 1.00 0.00 H new ATOM 209 N PRO A 199 -8.038 -1.183 -6.480 1.00 0.00 N ATOM 210 CA PRO A 199 -7.666 -0.247 -5.415 1.00 0.00 C ATOM 211 C PRO A 199 -8.631 0.929 -5.311 1.00 0.00 C ATOM 212 O PRO A 199 -9.014 1.521 -6.320 1.00 0.00 O ATOM 213 CB PRO A 199 -6.275 0.233 -5.834 1.00 0.00 C ATOM 214 CG PRO A 199 -5.729 -0.879 -6.662 1.00 0.00 C ATOM 215 CD PRO A 199 -6.908 -1.472 -7.382 1.00 0.00 C ATOM 0 HA PRO A 199 -7.690 -0.718 -4.432 1.00 0.00 H new ATOM 0 HB2 PRO A 199 -6.330 1.161 -6.403 1.00 0.00 H new ATOM 0 HB3 PRO A 199 -5.645 0.428 -4.966 1.00 0.00 H new ATOM 0 HG2 PRO A 199 -4.984 -0.511 -7.368 1.00 0.00 H new ATOM 0 HG3 PRO A 199 -5.236 -1.625 -6.039 1.00 0.00 H new ATOM 0 HD2 PRO A 199 -7.050 -1.018 -8.363 1.00 0.00 H new ATOM 0 HD3 PRO A 199 -6.785 -2.543 -7.541 1.00 0.00 H new ATOM 223 N VAL A 200 -9.021 1.262 -4.085 1.00 0.00 N ATOM 224 CA VAL A 200 -9.941 2.366 -3.849 1.00 0.00 C ATOM 225 C VAL A 200 -9.274 3.707 -4.140 1.00 0.00 C ATOM 226 O VAL A 200 -8.224 4.024 -3.580 1.00 0.00 O ATOM 227 CB VAL A 200 -10.465 2.363 -2.399 1.00 0.00 C ATOM 228 CG1 VAL A 200 -9.322 2.554 -1.413 1.00 0.00 C ATOM 229 CG2 VAL A 200 -11.530 3.433 -2.210 1.00 0.00 C ATOM 0 H VAL A 200 -8.713 0.782 -3.239 1.00 0.00 H new ATOM 0 HA VAL A 200 -10.783 2.229 -4.528 1.00 0.00 H new ATOM 0 HB VAL A 200 -10.922 1.393 -2.203 1.00 0.00 H new ATOM 0 HG11 VAL A 200 -9.714 2.549 -0.396 1.00 0.00 H new ATOM 0 HG12 VAL A 200 -8.602 1.743 -1.529 1.00 0.00 H new ATOM 0 HG13 VAL A 200 -8.829 3.507 -1.607 1.00 0.00 H new ATOM 0 HG21 VAL A 200 -11.886 3.414 -1.180 1.00 0.00 H new ATOM 0 HG22 VAL A 200 -11.105 4.412 -2.429 1.00 0.00 H new ATOM 0 HG23 VAL A 200 -12.363 3.240 -2.886 1.00 0.00 H new ATOM 518 N VAL B 19 -1.430 0.949 5.949 1.00 0.00 N ATOM 519 CA VAL B 19 -1.926 -0.413 5.809 1.00 0.00 C ATOM 520 C VAL B 19 -3.315 -0.431 5.181 1.00 0.00 C ATOM 521 O VAL B 19 -4.278 0.068 5.761 1.00 0.00 O ATOM 522 CB VAL B 19 -1.973 -1.141 7.165 1.00 0.00 C ATOM 523 CG1 VAL B 19 -2.374 -2.596 6.977 1.00 0.00 C ATOM 524 CG2 VAL B 19 -0.630 -1.042 7.870 1.00 0.00 C ATOM 0 HA VAL B 19 -1.229 -0.936 5.154 1.00 0.00 H new ATOM 0 HB VAL B 19 -2.724 -0.657 7.789 1.00 0.00 H new ATOM 0 HG11 VAL B 19 -2.402 -3.094 7.946 1.00 0.00 H new ATOM 0 HG12 VAL B 19 -3.360 -2.645 6.516 1.00 0.00 H new ATOM 0 HG13 VAL B 19 -1.648 -3.093 6.334 1.00 0.00 H new ATOM 0 HG21 VAL B 19 -0.682 -1.562 8.827 1.00 0.00 H new ATOM 0 HG22 VAL B 19 0.141 -1.499 7.250 1.00 0.00 H new ATOM 0 HG23 VAL B 19 -0.385 0.006 8.040 1.00 0.00 H new ATOM 534 N CYS B 20 -3.405 -1.011 3.990 1.00 0.00 N ATOM 535 CA CYS B 20 -4.671 -1.101 3.271 1.00 0.00 C ATOM 536 C CYS B 20 -5.667 -1.967 4.033 1.00 0.00 C ATOM 537 O CYS B 20 -5.692 -3.186 3.877 1.00 0.00 O ATOM 538 CB CYS B 20 -4.429 -1.668 1.877 1.00 0.00 C ATOM 539 SG CYS B 20 -5.932 -1.853 0.856 1.00 0.00 S ATOM 0 H CYS B 20 -2.613 -1.428 3.500 1.00 0.00 H new ATOM 0 HA CYS B 20 -5.096 -0.101 3.182 1.00 0.00 H new ATOM 0 HB2 CYS B 20 -3.728 -1.019 1.352 1.00 0.00 H new ATOM 0 HB3 CYS B 20 -3.950 -2.642 1.974 1.00 0.00 H new ATOM 0 HG CYS B 20 -6.134 -0.761 0.180 1.00 0.00 H new ATOM 544 N GLU B 21 -6.486 -1.324 4.861 1.00 0.00 N ATOM 545 CA GLU B 21 -7.487 -2.028 5.657 1.00 0.00 C ATOM 546 C GLU B 21 -8.373 -2.913 4.783 1.00 0.00 C ATOM 547 O GLU B 21 -8.960 -3.882 5.264 1.00 0.00 O ATOM 548 CB GLU B 21 -8.350 -1.025 6.424 1.00 0.00 C ATOM 549 CG GLU B 21 -9.072 -0.032 5.527 1.00 0.00 C ATOM 550 CD GLU B 21 -9.051 1.378 6.082 1.00 0.00 C ATOM 551 OE1 GLU B 21 -9.466 1.565 7.246 1.00 0.00 O ATOM 552 OE2 GLU B 21 -8.620 2.297 5.353 1.00 0.00 O ATOM 0 H GLU B 21 -6.476 -0.313 4.998 1.00 0.00 H new ATOM 0 HA GLU B 21 -6.960 -2.669 6.364 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -9.086 -1.569 7.016 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -7.720 -0.477 7.125 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -8.609 -0.037 4.540 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -10.106 -0.351 5.396 1.00 0.00 H new ATOM 559 N ASN B 22 -8.466 -2.576 3.500 1.00 0.00 N ATOM 560 CA ASN B 22 -9.283 -3.344 2.566 1.00 0.00 C ATOM 561 C ASN B 22 -8.883 -4.816 2.577 1.00 0.00 C ATOM 562 O ASN B 22 -9.733 -5.701 2.470 1.00 0.00 O ATOM 563 CB ASN B 22 -9.146 -2.774 1.152 1.00 0.00 C ATOM 564 CG ASN B 22 -10.470 -2.729 0.416 1.00 0.00 C ATOM 565 OD1 ASN B 22 -10.853 -3.686 -0.256 1.00 0.00 O ATOM 566 ND2 ASN B 22 -11.179 -1.612 0.541 1.00 0.00 N ATOM 0 H ASN B 22 -7.987 -1.778 3.084 1.00 0.00 H new ATOM 0 HA ASN B 22 -10.324 -3.268 2.882 1.00 0.00 H new ATOM 0 HB2 ASN B 22 -8.730 -1.768 1.208 1.00 0.00 H new ATOM 0 HB3 ASN B 22 -8.439 -3.380 0.586 1.00 0.00 H new ATOM 0 HD21 ASN B 22 -12.079 -1.524 0.069 1.00 0.00 H new ATOM 0 HD22 ASN B 22 -10.823 -0.843 1.109 1.00 0.00 H new ATOM 573 N CYS B 23 -7.584 -5.072 2.704 1.00 0.00 N ATOM 574 CA CYS B 23 -7.074 -6.440 2.725 1.00 0.00 C ATOM 575 C CYS B 23 -6.117 -6.673 3.898 1.00 0.00 C ATOM 576 O CYS B 23 -5.645 -7.791 4.104 1.00 0.00 O ATOM 577 CB CYS B 23 -6.366 -6.755 1.406 1.00 0.00 C ATOM 578 SG CYS B 23 -5.060 -5.565 0.958 1.00 0.00 S ATOM 0 H CYS B 23 -6.867 -4.352 2.794 1.00 0.00 H new ATOM 0 HA CYS B 23 -7.926 -7.108 2.853 1.00 0.00 H new ATOM 0 HB2 CYS B 23 -5.928 -7.751 1.470 1.00 0.00 H new ATOM 0 HB3 CYS B 23 -7.106 -6.783 0.607 1.00 0.00 H new ATOM 0 HG CYS B 23 -5.546 -4.360 0.976 1.00 0.00 H new ATOM 583 N HIS B 24 -5.828 -5.614 4.662 1.00 0.00 N ATOM 584 CA HIS B 24 -4.925 -5.701 5.813 1.00 0.00 C ATOM 585 C HIS B 24 -3.454 -5.675 5.388 1.00 0.00 C ATOM 586 O HIS B 24 -2.570 -5.442 6.213 1.00 0.00 O ATOM 587 CB HIS B 24 -5.210 -6.951 6.638 1.00 0.00 C ATOM 588 CG HIS B 24 -5.443 -6.670 8.089 1.00 0.00 C ATOM 589 ND1 HIS B 24 -4.429 -6.645 9.025 1.00 0.00 N ATOM 590 CD2 HIS B 24 -6.583 -6.399 8.768 1.00 0.00 C ATOM 591 CE1 HIS B 24 -4.936 -6.374 10.214 1.00 0.00 C ATOM 592 NE2 HIS B 24 -6.241 -6.219 10.086 1.00 0.00 N ATOM 0 H HIS B 24 -6.209 -4.682 4.502 1.00 0.00 H new ATOM 0 HA HIS B 24 -5.111 -4.822 6.430 1.00 0.00 H new ATOM 0 HB2 HIS B 24 -6.086 -7.455 6.229 1.00 0.00 H new ATOM 0 HB3 HIS B 24 -4.371 -7.640 6.540 1.00 0.00 H new ATOM 0 HD2 HIS B 24 -7.577 -6.336 8.350 1.00 0.00 H new ATOM 0 HE1 HIS B 24 -4.378 -6.293 11.135 1.00 0.00 H new ATOM 0 HE2 HIS B 24 -6.889 -6.001 10.843 1.00 0.00 H new ATOM 601 N TYR B 25 -3.196 -5.910 4.104 1.00 0.00 N ATOM 602 CA TYR B 25 -1.847 -5.911 3.576 1.00 0.00 C ATOM 603 C TYR B 25 -1.388 -4.486 3.269 1.00 0.00 C ATOM 604 O TYR B 25 -2.144 -3.691 2.710 1.00 0.00 O ATOM 605 CB TYR B 25 -1.802 -6.772 2.324 1.00 0.00 C ATOM 606 CG TYR B 25 -2.730 -7.971 2.353 1.00 0.00 C ATOM 607 CD1 TYR B 25 -2.957 -8.671 3.532 1.00 0.00 C ATOM 608 CD2 TYR B 25 -3.371 -8.404 1.199 1.00 0.00 C ATOM 609 CE1 TYR B 25 -3.799 -9.767 3.559 1.00 0.00 C ATOM 610 CE2 TYR B 25 -4.212 -9.501 1.218 1.00 0.00 C ATOM 611 CZ TYR B 25 -4.423 -10.178 2.400 1.00 0.00 C ATOM 612 OH TYR B 25 -5.260 -11.271 2.424 1.00 0.00 O ATOM 0 H TYR B 25 -3.917 -6.103 3.409 1.00 0.00 H new ATOM 0 HA TYR B 25 -1.168 -6.325 4.321 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -2.055 -6.153 1.463 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -0.781 -7.122 2.175 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -2.468 -8.354 4.441 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -3.210 -7.875 0.272 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -3.967 -10.299 4.484 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -4.701 -9.826 0.312 1.00 0.00 H new ATOM 0 HH TYR B 25 -5.620 -11.427 1.526 1.00 0.00 H new ATOM 622 N PRO B 26 -0.146 -4.134 3.647 1.00 0.00 N ATOM 623 CA PRO B 26 0.401 -2.790 3.425 1.00 0.00 C ATOM 624 C PRO B 26 0.429 -2.383 1.954 1.00 0.00 C ATOM 625 O PRO B 26 0.895 -3.135 1.098 1.00 0.00 O ATOM 626 CB PRO B 26 1.832 -2.881 3.968 1.00 0.00 C ATOM 627 CG PRO B 26 1.826 -4.049 4.892 1.00 0.00 C ATOM 628 CD PRO B 26 0.819 -5.012 4.337 1.00 0.00 C ATOM 0 HA PRO B 26 -0.216 -2.035 3.913 1.00 0.00 H new ATOM 0 HB2 PRO B 26 2.551 -3.021 3.161 1.00 0.00 H new ATOM 0 HB3 PRO B 26 2.114 -1.967 4.491 1.00 0.00 H new ATOM 0 HG2 PRO B 26 2.814 -4.507 4.948 1.00 0.00 H new ATOM 0 HG3 PRO B 26 1.558 -3.744 5.904 1.00 0.00 H new ATOM 0 HD2 PRO B 26 1.278 -5.723 3.650 1.00 0.00 H new ATOM 0 HD3 PRO B 26 0.341 -5.594 5.126 1.00 0.00 H new ATOM 636 N ILE B 27 -0.052 -1.174 1.675 1.00 0.00 N ATOM 637 CA ILE B 27 -0.061 -0.644 0.317 1.00 0.00 C ATOM 638 C ILE B 27 1.163 0.241 0.083 1.00 0.00 C ATOM 639 O ILE B 27 1.193 1.405 0.487 1.00 0.00 O ATOM 640 CB ILE B 27 -1.370 0.141 0.016 1.00 0.00 C ATOM 641 CG1 ILE B 27 -2.404 -0.791 -0.611 1.00 0.00 C ATOM 642 CG2 ILE B 27 -1.117 1.338 -0.897 1.00 0.00 C ATOM 643 CD1 ILE B 27 -3.719 -0.113 -0.929 1.00 0.00 C ATOM 0 H ILE B 27 -0.441 -0.542 2.375 1.00 0.00 H new ATOM 0 HA ILE B 27 -0.021 -1.489 -0.370 1.00 0.00 H new ATOM 0 HB ILE B 27 -1.753 0.525 0.962 1.00 0.00 H new ATOM 0 HG12 ILE B 27 -1.992 -1.213 -1.528 1.00 0.00 H new ATOM 0 HG13 ILE B 27 -2.589 -1.623 0.068 1.00 0.00 H new ATOM 0 HG21 ILE B 27 -2.056 1.859 -1.083 1.00 0.00 H new ATOM 0 HG22 ILE B 27 -0.413 2.019 -0.418 1.00 0.00 H new ATOM 0 HG23 ILE B 27 -0.701 0.992 -1.843 1.00 0.00 H new ATOM 0 HD11 ILE B 27 -4.404 -0.836 -1.372 1.00 0.00 H new ATOM 0 HD12 ILE B 27 -4.154 0.285 -0.012 1.00 0.00 H new ATOM 0 HD13 ILE B 27 -3.548 0.702 -1.633 1.00 0.00 H new ATOM 655 N VAL B 28 2.177 -0.329 -0.561 1.00 0.00 N ATOM 656 CA VAL B 28 3.408 0.386 -0.846 1.00 0.00 C ATOM 657 C VAL B 28 3.541 0.527 -2.357 1.00 0.00 C ATOM 658 O VAL B 28 2.950 -0.232 -3.126 1.00 0.00 O ATOM 659 CB VAL B 28 4.656 -0.345 -0.346 1.00 0.00 C ATOM 660 CG1 VAL B 28 5.655 0.608 0.295 1.00 0.00 C ATOM 661 CG2 VAL B 28 4.316 -1.516 0.568 1.00 0.00 C ATOM 0 H VAL B 28 2.165 -1.292 -0.896 1.00 0.00 H new ATOM 0 HA VAL B 28 3.348 1.346 -0.333 1.00 0.00 H new ATOM 0 HB VAL B 28 5.140 -0.770 -1.225 1.00 0.00 H new ATOM 0 HG11 VAL B 28 6.525 0.047 0.636 1.00 0.00 H new ATOM 0 HG12 VAL B 28 5.967 1.354 -0.436 1.00 0.00 H new ATOM 0 HG13 VAL B 28 5.189 1.106 1.145 1.00 0.00 H new ATOM 0 HG21 VAL B 28 5.236 -2.001 0.895 1.00 0.00 H new ATOM 0 HG22 VAL B 28 3.768 -1.152 1.437 1.00 0.00 H new ATOM 0 HG23 VAL B 28 3.700 -2.234 0.026 1.00 0.00 H new ATOM 671 N PRO B 29 4.321 1.499 -2.780 1.00 0.00 N ATOM 672 CA PRO B 29 4.577 1.789 -4.174 1.00 0.00 C ATOM 673 C PRO B 29 5.771 1.012 -4.720 1.00 0.00 C ATOM 674 O PRO B 29 6.918 1.296 -4.377 1.00 0.00 O ATOM 675 CB PRO B 29 4.868 3.290 -4.148 1.00 0.00 C ATOM 676 CG PRO B 29 5.391 3.573 -2.767 1.00 0.00 C ATOM 677 CD PRO B 29 5.044 2.382 -1.899 1.00 0.00 C ATOM 0 HA PRO B 29 3.748 1.506 -4.823 1.00 0.00 H new ATOM 0 HB2 PRO B 29 5.600 3.561 -4.908 1.00 0.00 H new ATOM 0 HB3 PRO B 29 3.967 3.868 -4.353 1.00 0.00 H new ATOM 0 HG2 PRO B 29 6.469 3.730 -2.790 1.00 0.00 H new ATOM 0 HG3 PRO B 29 4.944 4.483 -2.366 1.00 0.00 H new ATOM 0 HD2 PRO B 29 5.940 1.903 -1.503 1.00 0.00 H new ATOM 0 HD3 PRO B 29 4.436 2.677 -1.044 1.00 0.00 H new