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 107:sc= -4.2! USER MOD Set 1.2: A 196 CYS SG : rot 138:sc= 0.231 USER MOD Set 1.3: B 20 CYS SG : rot -117:sc= -0.897 USER MOD Set 1.4: B 22 ASN : amide:sc= 0 X(o=-5.6,f=-5.7) USER MOD Set 1.5: B 23 CYS SG : rot -104:sc= -0.77 USER MOD Single : A 195 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.256) USER MOD Single : B 24 HIS : no HD1:sc= -0.274 X(o=-0.27,f=-0.029) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 89 N ARG A 192 3.605 -10.507 1.695 1.00 0.00 N ATOM 90 CA ARG A 192 2.150 -10.586 1.715 1.00 0.00 C ATOM 91 C ARG A 192 1.532 -9.199 1.861 1.00 0.00 C ATOM 92 O ARG A 192 0.985 -8.858 2.910 1.00 0.00 O ATOM 93 CB ARG A 192 1.684 -11.488 2.853 1.00 0.00 C ATOM 94 CG ARG A 192 0.376 -12.207 2.564 1.00 0.00 C ATOM 95 CD ARG A 192 0.278 -13.514 3.333 1.00 0.00 C ATOM 96 NE ARG A 192 -0.167 -13.308 4.710 1.00 0.00 N ATOM 97 CZ ARG A 192 -0.035 -14.215 5.675 1.00 0.00 C ATOM 98 NH1 ARG A 192 0.528 -15.390 5.420 1.00 0.00 N ATOM 99 NH2 ARG A 192 -0.466 -13.947 6.900 1.00 0.00 N ATOM 0 HA ARG A 192 1.821 -11.012 0.767 1.00 0.00 H new ATOM 0 HB2 ARG A 192 2.458 -12.228 3.059 1.00 0.00 H new ATOM 0 HB3 ARG A 192 1.568 -10.889 3.756 1.00 0.00 H new ATOM 0 HG2 ARG A 192 -0.462 -11.563 2.831 1.00 0.00 H new ATOM 0 HG3 ARG A 192 0.297 -12.406 1.495 1.00 0.00 H new ATOM 0 HD2 ARG A 192 -0.416 -14.183 2.824 1.00 0.00 H new ATOM 0 HD3 ARG A 192 1.250 -14.006 3.336 1.00 0.00 H new ATOM 0 HE ARG A 192 -0.604 -12.417 4.945 1.00 0.00 H new ATOM 0 HH11 ARG A 192 0.862 -15.602 4.480 1.00 0.00 H new ATOM 0 HH12 ARG A 192 0.626 -16.081 6.164 1.00 0.00 H new ATOM 0 HH21 ARG A 192 -0.899 -13.046 7.103 1.00 0.00 H new ATOM 0 HH22 ARG A 192 -0.365 -14.642 7.640 1.00 0.00 H new ATOM 113 N VAL A 193 1.623 -8.401 0.801 1.00 0.00 N ATOM 114 CA VAL A 193 1.074 -7.051 0.813 1.00 0.00 C ATOM 115 C VAL A 193 -0.259 -6.989 0.073 1.00 0.00 C ATOM 116 O VAL A 193 -0.781 -8.006 -0.384 1.00 0.00 O ATOM 117 CB VAL A 193 2.051 -6.038 0.183 1.00 0.00 C ATOM 118 CG1 VAL A 193 3.263 -5.832 1.079 1.00 0.00 C ATOM 119 CG2 VAL A 193 2.476 -6.496 -1.204 1.00 0.00 C ATOM 0 H VAL A 193 2.071 -8.667 -0.076 1.00 0.00 H new ATOM 0 HA VAL A 193 0.916 -6.786 1.858 1.00 0.00 H new ATOM 0 HB VAL A 193 1.537 -5.082 0.083 1.00 0.00 H new ATOM 0 HG11 VAL A 193 3.940 -5.114 0.616 1.00 0.00 H new ATOM 0 HG12 VAL A 193 2.939 -5.453 2.048 1.00 0.00 H new ATOM 0 HG13 VAL A 193 3.780 -6.782 1.216 1.00 0.00 H new ATOM 0 HG21 VAL A 193 3.165 -5.768 -1.632 1.00 0.00 H new ATOM 0 HG22 VAL A 193 2.970 -7.465 -1.132 1.00 0.00 H new ATOM 0 HG23 VAL A 193 1.598 -6.584 -1.843 1.00 0.00 H new ATOM 129 N CYS A 194 -0.813 -5.786 -0.009 1.00 0.00 N ATOM 130 CA CYS A 194 -2.102 -5.556 -0.654 1.00 0.00 C ATOM 131 C CYS A 194 -2.223 -6.239 -2.010 1.00 0.00 C ATOM 132 O CYS A 194 -1.403 -6.034 -2.905 1.00 0.00 O ATOM 133 CB CYS A 194 -2.341 -4.058 -0.809 1.00 0.00 C ATOM 134 SG CYS A 194 -3.832 -3.634 -1.766 1.00 0.00 S ATOM 0 H CYS A 194 -0.383 -4.942 0.369 1.00 0.00 H new ATOM 0 HA CYS A 194 -2.861 -5.998 -0.009 1.00 0.00 H new ATOM 0 HB2 CYS A 194 -2.419 -3.610 0.181 1.00 0.00 H new ATOM 0 HB3 CYS A 194 -1.473 -3.611 -1.294 1.00 0.00 H new ATOM 0 HG CYS A 194 -4.753 -3.192 -0.962 1.00 0.00 H new ATOM 139 N LYS A 195 -3.298 -7.006 -2.161 1.00 0.00 N ATOM 140 CA LYS A 195 -3.602 -7.673 -3.406 1.00 0.00 C ATOM 141 C LYS A 195 -5.065 -7.430 -3.738 1.00 0.00 C ATOM 142 O LYS A 195 -5.892 -8.341 -3.697 1.00 0.00 O ATOM 143 CB LYS A 195 -3.321 -9.168 -3.315 1.00 0.00 C ATOM 144 CG LYS A 195 -2.205 -9.533 -2.350 1.00 0.00 C ATOM 145 CD LYS A 195 -2.030 -11.040 -2.247 1.00 0.00 C ATOM 146 CE LYS A 195 -1.111 -11.417 -1.096 1.00 0.00 C ATOM 147 NZ LYS A 195 0.287 -11.646 -1.554 1.00 0.00 N ATOM 0 H LYS A 195 -3.978 -7.178 -1.420 1.00 0.00 H new ATOM 0 HA LYS A 195 -2.966 -7.270 -4.194 1.00 0.00 H new ATOM 0 HB2 LYS A 195 -4.233 -9.680 -3.009 1.00 0.00 H new ATOM 0 HB3 LYS A 195 -3.065 -9.539 -4.307 1.00 0.00 H new ATOM 0 HG2 LYS A 195 -1.272 -9.079 -2.683 1.00 0.00 H new ATOM 0 HG3 LYS A 195 -2.426 -9.123 -1.365 1.00 0.00 H new ATOM 0 HD2 LYS A 195 -3.003 -11.512 -2.107 1.00 0.00 H new ATOM 0 HD3 LYS A 195 -1.621 -11.425 -3.181 1.00 0.00 H new ATOM 0 HE2 LYS A 195 -1.123 -10.625 -0.348 1.00 0.00 H new ATOM 0 HE3 LYS A 195 -1.487 -12.318 -0.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 0.824 -12.124 -0.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 0.280 -12.241 -2.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 0.735 -10.733 -1.772 1.00 0.00 H new ATOM 161 N CYS A 196 -5.365 -6.188 -4.066 1.00 0.00 N ATOM 162 CA CYS A 196 -6.726 -5.785 -4.412 1.00 0.00 C ATOM 163 C CYS A 196 -6.866 -5.622 -5.925 1.00 0.00 C ATOM 164 O CYS A 196 -6.023 -4.995 -6.566 1.00 0.00 O ATOM 165 CB CYS A 196 -7.100 -4.471 -3.715 1.00 0.00 C ATOM 166 SG CYS A 196 -7.402 -4.619 -1.919 1.00 0.00 S ATOM 0 H CYS A 196 -4.682 -5.431 -4.102 1.00 0.00 H new ATOM 0 HA CYS A 196 -7.404 -6.567 -4.072 1.00 0.00 H new ATOM 0 HB2 CYS A 196 -6.300 -3.749 -3.877 1.00 0.00 H new ATOM 0 HB3 CYS A 196 -7.995 -4.066 -4.188 1.00 0.00 H new ATOM 0 HG CYS A 196 -6.849 -3.617 -1.302 1.00 0.00 H new ATOM 171 N PRO A 197 -7.938 -6.179 -6.521 1.00 0.00 N ATOM 172 CA PRO A 197 -8.176 -6.082 -7.960 1.00 0.00 C ATOM 173 C PRO A 197 -8.892 -4.792 -8.347 1.00 0.00 C ATOM 174 O PRO A 197 -9.597 -4.736 -9.355 1.00 0.00 O ATOM 175 CB PRO A 197 -9.064 -7.292 -8.230 1.00 0.00 C ATOM 176 CG PRO A 197 -9.860 -7.458 -6.978 1.00 0.00 C ATOM 177 CD PRO A 197 -9.001 -6.946 -5.844 1.00 0.00 C ATOM 0 HA PRO A 197 -7.251 -6.067 -8.536 1.00 0.00 H new ATOM 0 HB2 PRO A 197 -9.710 -7.126 -9.092 1.00 0.00 H new ATOM 0 HB3 PRO A 197 -8.470 -8.181 -8.443 1.00 0.00 H new ATOM 0 HG2 PRO A 197 -10.795 -6.900 -7.037 1.00 0.00 H new ATOM 0 HG3 PRO A 197 -10.122 -8.504 -6.822 1.00 0.00 H new ATOM 0 HD2 PRO A 197 -9.574 -6.318 -5.161 1.00 0.00 H new ATOM 0 HD3 PRO A 197 -8.589 -7.765 -5.254 1.00 0.00 H new ATOM 185 N ARG A 198 -8.702 -3.759 -7.533 1.00 0.00 N ATOM 186 CA ARG A 198 -9.316 -2.455 -7.763 1.00 0.00 C ATOM 187 C ARG A 198 -9.193 -1.592 -6.511 1.00 0.00 C ATOM 188 O ARG A 198 -10.164 -1.395 -5.781 1.00 0.00 O ATOM 189 CB ARG A 198 -10.791 -2.605 -8.152 1.00 0.00 C ATOM 190 CG ARG A 198 -11.531 -3.658 -7.343 1.00 0.00 C ATOM 191 CD ARG A 198 -13.019 -3.356 -7.260 1.00 0.00 C ATOM 192 NE ARG A 198 -13.834 -4.516 -7.612 1.00 0.00 N ATOM 193 CZ ARG A 198 -15.158 -4.477 -7.749 1.00 0.00 C ATOM 194 NH1 ARG A 198 -15.818 -3.341 -7.564 1.00 0.00 N ATOM 195 NH2 ARG A 198 -15.822 -5.578 -8.072 1.00 0.00 N ATOM 0 H ARG A 198 -8.119 -3.801 -6.697 1.00 0.00 H new ATOM 0 HA ARG A 198 -8.792 -1.971 -8.587 1.00 0.00 H new ATOM 0 HB2 ARG A 198 -11.291 -1.645 -8.026 1.00 0.00 H new ATOM 0 HB3 ARG A 198 -10.855 -2.861 -9.210 1.00 0.00 H new ATOM 0 HG2 ARG A 198 -11.383 -4.638 -7.797 1.00 0.00 H new ATOM 0 HG3 ARG A 198 -11.112 -3.706 -6.338 1.00 0.00 H new ATOM 0 HD2 ARG A 198 -13.267 -3.032 -6.249 1.00 0.00 H new ATOM 0 HD3 ARG A 198 -13.259 -2.529 -7.928 1.00 0.00 H new ATOM 0 HE ARG A 198 -13.362 -5.408 -7.762 1.00 0.00 H new ATOM 0 HH11 ARG A 198 -15.311 -2.491 -7.315 1.00 0.00 H new ATOM 0 HH12 ARG A 198 -16.832 -3.317 -7.670 1.00 0.00 H new ATOM 0 HH21 ARG A 198 -15.319 -6.454 -8.215 1.00 0.00 H new ATOM 0 HH22 ARG A 198 -16.836 -5.550 -8.177 1.00 0.00 H new ATOM 209 N PRO A 199 -7.984 -1.073 -6.242 1.00 0.00 N ATOM 210 CA PRO A 199 -7.726 -0.235 -5.067 1.00 0.00 C ATOM 211 C PRO A 199 -8.688 0.944 -4.972 1.00 0.00 C ATOM 212 O PRO A 199 -9.195 1.427 -5.984 1.00 0.00 O ATOM 213 CB PRO A 199 -6.293 0.258 -5.287 1.00 0.00 C ATOM 214 CG PRO A 199 -5.671 -0.770 -6.167 1.00 0.00 C ATOM 215 CD PRO A 199 -6.773 -1.267 -7.060 1.00 0.00 C ATOM 0 HA PRO A 199 -7.862 -0.787 -4.137 1.00 0.00 H new ATOM 0 HB2 PRO A 199 -6.280 1.242 -5.757 1.00 0.00 H new ATOM 0 HB3 PRO A 199 -5.756 0.349 -4.343 1.00 0.00 H new ATOM 0 HG2 PRO A 199 -4.857 -0.343 -6.752 1.00 0.00 H new ATOM 0 HG3 PRO A 199 -5.248 -1.584 -5.578 1.00 0.00 H new ATOM 0 HD2 PRO A 199 -6.822 -0.703 -7.991 1.00 0.00 H new ATOM 0 HD3 PRO A 199 -6.632 -2.314 -7.329 1.00 0.00 H new ATOM 223 N VAL A 200 -8.934 1.403 -3.749 1.00 0.00 N ATOM 224 CA VAL A 200 -9.835 2.526 -3.523 1.00 0.00 C ATOM 225 C VAL A 200 -9.199 3.838 -3.971 1.00 0.00 C ATOM 226 O VAL A 200 -8.100 4.187 -3.538 1.00 0.00 O ATOM 227 CB VAL A 200 -10.233 2.637 -2.037 1.00 0.00 C ATOM 228 CG1 VAL A 200 -9.008 2.877 -1.168 1.00 0.00 C ATOM 229 CG2 VAL A 200 -11.262 3.740 -1.839 1.00 0.00 C ATOM 0 H VAL A 200 -8.522 1.015 -2.900 1.00 0.00 H new ATOM 0 HA VAL A 200 -10.730 2.340 -4.116 1.00 0.00 H new ATOM 0 HB VAL A 200 -10.684 1.693 -1.732 1.00 0.00 H new ATOM 0 HG11 VAL A 200 -9.312 2.952 -0.124 1.00 0.00 H new ATOM 0 HG12 VAL A 200 -8.311 2.047 -1.284 1.00 0.00 H new ATOM 0 HG13 VAL A 200 -8.522 3.804 -1.472 1.00 0.00 H new ATOM 0 HG21 VAL A 200 -11.530 3.803 -0.784 1.00 0.00 H new ATOM 0 HG22 VAL A 200 -10.842 4.692 -2.164 1.00 0.00 H new ATOM 0 HG23 VAL A 200 -12.152 3.517 -2.427 1.00 0.00 H new ATOM 518 N VAL B 19 -1.398 1.184 5.445 1.00 0.00 N ATOM 519 CA VAL B 19 -1.916 -0.176 5.399 1.00 0.00 C ATOM 520 C VAL B 19 -3.332 -0.216 4.834 1.00 0.00 C ATOM 521 O VAL B 19 -4.227 0.480 5.314 1.00 0.00 O ATOM 522 CB VAL B 19 -1.906 -0.835 6.790 1.00 0.00 C ATOM 523 CG1 VAL B 19 -2.283 -2.303 6.683 1.00 0.00 C ATOM 524 CG2 VAL B 19 -0.542 -0.681 7.446 1.00 0.00 C ATOM 0 HA VAL B 19 -1.254 -0.737 4.739 1.00 0.00 H new ATOM 0 HB VAL B 19 -2.645 -0.332 7.415 1.00 0.00 H new ATOM 0 HG11 VAL B 19 -2.271 -2.755 7.675 1.00 0.00 H new ATOM 0 HG12 VAL B 19 -3.282 -2.392 6.255 1.00 0.00 H new ATOM 0 HG13 VAL B 19 -1.567 -2.817 6.042 1.00 0.00 H new ATOM 0 HG21 VAL B 19 -0.555 -1.153 8.428 1.00 0.00 H new ATOM 0 HG22 VAL B 19 0.216 -1.157 6.825 1.00 0.00 H new ATOM 0 HG23 VAL B 19 -0.309 0.378 7.556 1.00 0.00 H new ATOM 534 N CYS B 20 -3.521 -1.040 3.810 1.00 0.00 N ATOM 535 CA CYS B 20 -4.820 -1.187 3.163 1.00 0.00 C ATOM 536 C CYS B 20 -5.764 -2.019 4.024 1.00 0.00 C ATOM 537 O CYS B 20 -5.707 -3.247 4.017 1.00 0.00 O ATOM 538 CB CYS B 20 -4.638 -1.834 1.794 1.00 0.00 C ATOM 539 SG CYS B 20 -6.189 -2.141 0.877 1.00 0.00 S ATOM 0 H CYS B 20 -2.785 -1.621 3.407 1.00 0.00 H new ATOM 0 HA CYS B 20 -5.264 -0.199 3.037 1.00 0.00 H new ATOM 0 HB2 CYS B 20 -3.995 -1.195 1.189 1.00 0.00 H new ATOM 0 HB3 CYS B 20 -4.115 -2.782 1.923 1.00 0.00 H new ATOM 0 HG CYS B 20 -6.340 -3.419 0.695 1.00 0.00 H new ATOM 544 N GLU B 21 -6.629 -1.337 4.769 1.00 0.00 N ATOM 545 CA GLU B 21 -7.586 -2.008 5.644 1.00 0.00 C ATOM 546 C GLU B 21 -8.466 -2.984 4.865 1.00 0.00 C ATOM 547 O GLU B 21 -9.056 -3.896 5.445 1.00 0.00 O ATOM 548 CB GLU B 21 -8.460 -0.978 6.361 1.00 0.00 C ATOM 549 CG GLU B 21 -9.333 -0.161 5.424 1.00 0.00 C ATOM 550 CD GLU B 21 -10.185 0.855 6.160 1.00 0.00 C ATOM 551 OE1 GLU B 21 -9.615 1.675 6.910 1.00 0.00 O ATOM 552 OE2 GLU B 21 -11.421 0.830 5.986 1.00 0.00 O ATOM 0 H GLU B 21 -6.687 -0.319 4.784 1.00 0.00 H new ATOM 0 HA GLU B 21 -7.020 -2.577 6.381 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -9.097 -1.493 7.081 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -7.819 -0.303 6.928 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -8.701 0.355 4.702 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -9.980 -0.832 4.859 1.00 0.00 H new ATOM 559 N ASN B 22 -8.552 -2.791 3.552 1.00 0.00 N ATOM 560 CA ASN B 22 -9.362 -3.659 2.706 1.00 0.00 C ATOM 561 C ASN B 22 -8.937 -5.116 2.857 1.00 0.00 C ATOM 562 O ASN B 22 -9.776 -6.014 2.925 1.00 0.00 O ATOM 563 CB ASN B 22 -9.246 -3.230 1.242 1.00 0.00 C ATOM 564 CG ASN B 22 -10.563 -3.348 0.499 1.00 0.00 C ATOM 565 OD1 ASN B 22 -11.496 -2.583 0.741 1.00 0.00 O ATOM 566 ND2 ASN B 22 -10.644 -4.311 -0.412 1.00 0.00 N ATOM 0 H ASN B 22 -8.072 -2.043 3.052 1.00 0.00 H new ATOM 0 HA ASN B 22 -10.401 -3.568 3.023 1.00 0.00 H new ATOM 0 HB2 ASN B 22 -8.897 -2.199 1.195 1.00 0.00 H new ATOM 0 HB3 ASN B 22 -8.495 -3.844 0.745 1.00 0.00 H new ATOM 0 HD21 ASN B 22 -11.505 -4.439 -0.944 1.00 0.00 H new ATOM 0 HD22 ASN B 22 -9.845 -4.923 -0.580 1.00 0.00 H new ATOM 573 N CYS B 23 -7.628 -5.342 2.908 1.00 0.00 N ATOM 574 CA CYS B 23 -7.092 -6.692 3.051 1.00 0.00 C ATOM 575 C CYS B 23 -6.116 -6.793 4.226 1.00 0.00 C ATOM 576 O CYS B 23 -5.619 -7.877 4.532 1.00 0.00 O ATOM 577 CB CYS B 23 -6.396 -7.123 1.758 1.00 0.00 C ATOM 578 SG CYS B 23 -5.298 -5.856 1.043 1.00 0.00 S ATOM 0 H CYS B 23 -6.920 -4.610 2.853 1.00 0.00 H new ATOM 0 HA CYS B 23 -7.930 -7.359 3.254 1.00 0.00 H new ATOM 0 HB2 CYS B 23 -5.814 -8.023 1.955 1.00 0.00 H new ATOM 0 HB3 CYS B 23 -7.154 -7.388 1.021 1.00 0.00 H new ATOM 0 HG CYS B 23 -5.878 -5.309 0.016 1.00 0.00 H new ATOM 583 N HIS B 24 -5.839 -5.660 4.879 1.00 0.00 N ATOM 584 CA HIS B 24 -4.920 -5.621 6.020 1.00 0.00 C ATOM 585 C HIS B 24 -3.456 -5.623 5.572 1.00 0.00 C ATOM 586 O HIS B 24 -2.556 -5.374 6.373 1.00 0.00 O ATOM 587 CB HIS B 24 -5.179 -6.784 6.969 1.00 0.00 C ATOM 588 CG HIS B 24 -5.430 -6.358 8.383 1.00 0.00 C ATOM 589 ND1 HIS B 24 -4.941 -7.045 9.474 1.00 0.00 N ATOM 590 CD2 HIS B 24 -6.124 -5.307 8.882 1.00 0.00 C ATOM 591 CE1 HIS B 24 -5.323 -6.436 10.583 1.00 0.00 C ATOM 592 NE2 HIS B 24 -6.041 -5.379 10.251 1.00 0.00 N ATOM 0 H HIS B 24 -6.240 -4.754 4.635 1.00 0.00 H new ATOM 0 HA HIS B 24 -5.108 -4.687 6.549 1.00 0.00 H new ATOM 0 HB2 HIS B 24 -6.039 -7.350 6.611 1.00 0.00 H new ATOM 0 HB3 HIS B 24 -4.322 -7.458 6.948 1.00 0.00 H new ATOM 0 HD2 HIS B 24 -6.645 -4.553 8.310 1.00 0.00 H new ATOM 0 HE1 HIS B 24 -5.088 -6.750 11.589 1.00 0.00 H new ATOM 0 HE2 HIS B 24 -6.466 -4.722 10.906 1.00 0.00 H new ATOM 601 N TYR B 25 -3.223 -5.901 4.292 1.00 0.00 N ATOM 602 CA TYR B 25 -1.885 -5.932 3.740 1.00 0.00 C ATOM 603 C TYR B 25 -1.422 -4.522 3.373 1.00 0.00 C ATOM 604 O TYR B 25 -2.185 -3.740 2.806 1.00 0.00 O ATOM 605 CB TYR B 25 -1.877 -6.839 2.520 1.00 0.00 C ATOM 606 CG TYR B 25 -2.718 -8.091 2.673 1.00 0.00 C ATOM 607 CD1 TYR B 25 -2.878 -8.700 3.912 1.00 0.00 C ATOM 608 CD2 TYR B 25 -3.349 -8.663 1.575 1.00 0.00 C ATOM 609 CE1 TYR B 25 -3.642 -9.844 4.052 1.00 0.00 C ATOM 610 CE2 TYR B 25 -4.115 -9.806 1.708 1.00 0.00 C ATOM 611 CZ TYR B 25 -4.258 -10.392 2.947 1.00 0.00 C ATOM 612 OH TYR B 25 -5.019 -11.530 3.083 1.00 0.00 O ATOM 0 H TYR B 25 -3.958 -6.109 3.616 1.00 0.00 H new ATOM 0 HA TYR B 25 -1.191 -6.323 4.484 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -2.237 -6.275 1.659 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -0.849 -7.129 2.303 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -2.398 -8.273 4.780 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -3.239 -8.207 0.602 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -3.756 -10.306 5.022 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -4.599 -10.238 0.845 1.00 0.00 H new ATOM 0 HH TYR B 25 -5.384 -11.786 2.210 1.00 0.00 H new ATOM 622 N PRO B 26 -0.169 -4.169 3.713 1.00 0.00 N ATOM 623 CA PRO B 26 0.383 -2.836 3.437 1.00 0.00 C ATOM 624 C PRO B 26 0.377 -2.465 1.956 1.00 0.00 C ATOM 625 O PRO B 26 0.849 -3.225 1.111 1.00 0.00 O ATOM 626 CB PRO B 26 1.826 -2.927 3.946 1.00 0.00 C ATOM 627 CG PRO B 26 1.826 -4.058 4.915 1.00 0.00 C ATOM 628 CD PRO B 26 0.801 -5.031 4.412 1.00 0.00 C ATOM 0 HA PRO B 26 -0.217 -2.063 3.918 1.00 0.00 H new ATOM 0 HB2 PRO B 26 2.522 -3.110 3.127 1.00 0.00 H new ATOM 0 HB3 PRO B 26 2.134 -1.998 4.425 1.00 0.00 H new ATOM 0 HG2 PRO B 26 2.810 -4.523 4.973 1.00 0.00 H new ATOM 0 HG3 PRO B 26 1.577 -3.713 5.918 1.00 0.00 H new ATOM 0 HD2 PRO B 26 1.241 -5.768 3.741 1.00 0.00 H new ATOM 0 HD3 PRO B 26 0.334 -5.582 5.229 1.00 0.00 H new ATOM 636 N ILE B 27 -0.134 -1.272 1.659 1.00 0.00 N ATOM 637 CA ILE B 27 -0.173 -0.769 0.290 1.00 0.00 C ATOM 638 C ILE B 27 0.992 0.187 0.044 1.00 0.00 C ATOM 639 O ILE B 27 0.973 1.336 0.485 1.00 0.00 O ATOM 640 CB ILE B 27 -1.524 -0.072 -0.036 1.00 0.00 C ATOM 641 CG1 ILE B 27 -2.489 -1.080 -0.657 1.00 0.00 C ATOM 642 CG2 ILE B 27 -1.327 1.127 -0.962 1.00 0.00 C ATOM 643 CD1 ILE B 27 -3.785 -0.468 -1.150 1.00 0.00 C ATOM 0 H ILE B 27 -0.528 -0.635 2.351 1.00 0.00 H new ATOM 0 HA ILE B 27 -0.080 -1.626 -0.377 1.00 0.00 H new ATOM 0 HB ILE B 27 -1.949 0.303 0.895 1.00 0.00 H new ATOM 0 HG12 ILE B 27 -1.993 -1.576 -1.491 1.00 0.00 H new ATOM 0 HG13 ILE B 27 -2.719 -1.849 0.080 1.00 0.00 H new ATOM 0 HG21 ILE B 27 -2.292 1.590 -1.169 1.00 0.00 H new ATOM 0 HG22 ILE B 27 -0.672 1.854 -0.482 1.00 0.00 H new ATOM 0 HG23 ILE B 27 -0.877 0.794 -1.897 1.00 0.00 H new ATOM 0 HD11 ILE B 27 -4.416 -1.247 -1.577 1.00 0.00 H new ATOM 0 HD12 ILE B 27 -4.305 0.004 -0.316 1.00 0.00 H new ATOM 0 HD13 ILE B 27 -3.567 0.280 -1.912 1.00 0.00 H new ATOM 655 N VAL B 28 2.008 -0.304 -0.656 1.00 0.00 N ATOM 656 CA VAL B 28 3.186 0.491 -0.959 1.00 0.00 C ATOM 657 C VAL B 28 3.112 0.925 -2.418 1.00 0.00 C ATOM 658 O VAL B 28 2.433 0.307 -3.238 1.00 0.00 O ATOM 659 CB VAL B 28 4.495 -0.281 -0.775 1.00 0.00 C ATOM 660 CG1 VAL B 28 5.567 0.571 -0.110 1.00 0.00 C ATOM 661 CG2 VAL B 28 4.291 -1.607 -0.056 1.00 0.00 C ATOM 0 H VAL B 28 2.037 -1.254 -1.025 1.00 0.00 H new ATOM 0 HA VAL B 28 3.191 1.334 -0.268 1.00 0.00 H new ATOM 0 HB VAL B 28 4.856 -0.525 -1.774 1.00 0.00 H new ATOM 0 HG11 VAL B 28 6.480 -0.014 0.002 1.00 0.00 H new ATOM 0 HG12 VAL B 28 5.771 1.446 -0.727 1.00 0.00 H new ATOM 0 HG13 VAL B 28 5.219 0.892 0.872 1.00 0.00 H new ATOM 0 HG21 VAL B 28 5.250 -2.115 0.049 1.00 0.00 H new ATOM 0 HG22 VAL B 28 3.867 -1.424 0.931 1.00 0.00 H new ATOM 0 HG23 VAL B 28 3.610 -2.233 -0.633 1.00 0.00 H new ATOM 671 N PRO B 29 3.816 1.991 -2.737 1.00 0.00 N ATOM 672 CA PRO B 29 3.881 2.559 -4.065 1.00 0.00 C ATOM 673 C PRO B 29 5.027 1.983 -4.890 1.00 0.00 C ATOM 674 O PRO B 29 6.019 1.505 -4.341 1.00 0.00 O ATOM 675 CB PRO B 29 4.116 4.040 -3.769 1.00 0.00 C ATOM 676 CG PRO B 29 4.824 4.072 -2.443 1.00 0.00 C ATOM 677 CD PRO B 29 4.636 2.716 -1.799 1.00 0.00 C ATOM 0 HA PRO B 29 2.989 2.353 -4.657 1.00 0.00 H new ATOM 0 HB2 PRO B 29 4.719 4.506 -4.548 1.00 0.00 H new ATOM 0 HB3 PRO B 29 3.174 4.587 -3.725 1.00 0.00 H new ATOM 0 HG2 PRO B 29 5.883 4.289 -2.578 1.00 0.00 H new ATOM 0 HG3 PRO B 29 4.416 4.859 -1.808 1.00 0.00 H new ATOM 0 HD2 PRO B 29 5.591 2.217 -1.636 1.00 0.00 H new ATOM 0 HD3 PRO B 29 4.150 2.800 -0.827 1.00 0.00 H new