USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=5 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 100:sc= -3.23! USER MOD Set 1.2: A 196 CYS SG : rot 146:sc= 0.211 USER MOD Set 1.3: B 20 CYS SG : rot -118:sc= -1.16 USER MOD Set 1.4: B 22 ASN : amide:sc= -0.0251 X(o=-6.2,f=-6.2) USER MOD Set 1.5: B 23 CYS SG : rot -109:sc= -1.96 USER MOD Single : A 195 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 24 HIS : no HD1:sc= -0.21 X(o=-0.21,f=-0.065) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 89 N ARG A 192 4.038 -10.816 2.047 1.00 0.00 N ATOM 90 CA ARG A 192 2.715 -10.603 1.469 1.00 0.00 C ATOM 91 C ARG A 192 2.293 -9.145 1.605 1.00 0.00 C ATOM 92 O ARG A 192 2.695 -8.458 2.545 1.00 0.00 O ATOM 93 CB ARG A 192 1.692 -11.508 2.144 1.00 0.00 C ATOM 94 CG ARG A 192 0.546 -11.919 1.234 1.00 0.00 C ATOM 95 CD ARG A 192 -0.294 -13.024 1.856 1.00 0.00 C ATOM 96 NE ARG A 192 -0.047 -14.320 1.228 1.00 0.00 N ATOM 97 CZ ARG A 192 -0.869 -15.362 1.331 1.00 0.00 C ATOM 98 NH1 ARG A 192 -1.989 -15.265 2.035 1.00 0.00 N ATOM 99 NH2 ARG A 192 -0.569 -16.505 0.728 1.00 0.00 N ATOM 0 HA ARG A 192 2.763 -10.851 0.409 1.00 0.00 H new ATOM 0 HB2 ARG A 192 2.196 -12.404 2.507 1.00 0.00 H new ATOM 0 HB3 ARG A 192 1.286 -10.996 3.016 1.00 0.00 H new ATOM 0 HG2 ARG A 192 -0.084 -11.054 1.028 1.00 0.00 H new ATOM 0 HG3 ARG A 192 0.944 -12.258 0.277 1.00 0.00 H new ATOM 0 HD2 ARG A 192 -0.074 -13.090 2.922 1.00 0.00 H new ATOM 0 HD3 ARG A 192 -1.350 -12.772 1.763 1.00 0.00 H new ATOM 0 HE ARG A 192 0.805 -14.433 0.679 1.00 0.00 H new ATOM 0 HH11 ARG A 192 -2.224 -14.389 2.501 1.00 0.00 H new ATOM 0 HH12 ARG A 192 -2.615 -16.067 2.110 1.00 0.00 H new ATOM 0 HH21 ARG A 192 0.291 -16.585 0.186 1.00 0.00 H new ATOM 0 HH22 ARG A 192 -1.199 -17.304 0.807 1.00 0.00 H new ATOM 113 N VAL A 193 1.481 -8.674 0.662 1.00 0.00 N ATOM 114 CA VAL A 193 1.011 -7.294 0.684 1.00 0.00 C ATOM 115 C VAL A 193 -0.321 -7.147 -0.050 1.00 0.00 C ATOM 116 O VAL A 193 -0.943 -8.135 -0.443 1.00 0.00 O ATOM 117 CB VAL A 193 2.048 -6.335 0.065 1.00 0.00 C ATOM 118 CG1 VAL A 193 3.373 -6.434 0.804 1.00 0.00 C ATOM 119 CG2 VAL A 193 2.237 -6.623 -1.418 1.00 0.00 C ATOM 0 H VAL A 193 1.137 -9.226 -0.123 1.00 0.00 H new ATOM 0 HA VAL A 193 0.867 -7.027 1.731 1.00 0.00 H new ATOM 0 HB VAL A 193 1.672 -5.317 0.166 1.00 0.00 H new ATOM 0 HG11 VAL A 193 4.093 -5.750 0.354 1.00 0.00 H new ATOM 0 HG12 VAL A 193 3.226 -6.168 1.851 1.00 0.00 H new ATOM 0 HG13 VAL A 193 3.751 -7.454 0.738 1.00 0.00 H new ATOM 0 HG21 VAL A 193 2.973 -5.934 -1.832 1.00 0.00 H new ATOM 0 HG22 VAL A 193 2.586 -7.647 -1.548 1.00 0.00 H new ATOM 0 HG23 VAL A 193 1.287 -6.494 -1.938 1.00 0.00 H new ATOM 129 N CYS A 194 -0.764 -5.902 -0.198 1.00 0.00 N ATOM 130 CA CYS A 194 -2.037 -5.594 -0.844 1.00 0.00 C ATOM 131 C CYS A 194 -2.238 -6.351 -2.151 1.00 0.00 C ATOM 132 O CYS A 194 -1.450 -6.227 -3.089 1.00 0.00 O ATOM 133 CB CYS A 194 -2.149 -4.096 -1.105 1.00 0.00 C ATOM 134 SG CYS A 194 -3.738 -3.601 -1.843 1.00 0.00 S ATOM 0 H CYS A 194 -0.253 -5.080 0.125 1.00 0.00 H new ATOM 0 HA CYS A 194 -2.819 -5.916 -0.156 1.00 0.00 H new ATOM 0 HB2 CYS A 194 -2.012 -3.561 -0.165 1.00 0.00 H new ATOM 0 HB3 CYS A 194 -1.339 -3.790 -1.767 1.00 0.00 H new ATOM 0 HG CYS A 194 -4.516 -3.123 -0.918 1.00 0.00 H new ATOM 139 N LYS A 195 -3.340 -7.090 -2.213 1.00 0.00 N ATOM 140 CA LYS A 195 -3.714 -7.819 -3.400 1.00 0.00 C ATOM 141 C LYS A 195 -5.177 -7.545 -3.696 1.00 0.00 C ATOM 142 O LYS A 195 -6.035 -8.418 -3.562 1.00 0.00 O ATOM 143 CB LYS A 195 -3.474 -9.306 -3.218 1.00 0.00 C ATOM 144 CG LYS A 195 -2.031 -9.725 -3.452 1.00 0.00 C ATOM 145 CD LYS A 195 -1.664 -10.952 -2.629 1.00 0.00 C ATOM 146 CE LYS A 195 -1.495 -12.184 -3.505 1.00 0.00 C ATOM 147 NZ LYS A 195 -2.656 -13.109 -3.395 1.00 0.00 N ATOM 0 H LYS A 195 -3.994 -7.195 -1.437 1.00 0.00 H new ATOM 0 HA LYS A 195 -3.101 -7.489 -4.239 1.00 0.00 H new ATOM 0 HB2 LYS A 195 -3.767 -9.591 -2.208 1.00 0.00 H new ATOM 0 HB3 LYS A 195 -4.119 -9.856 -3.904 1.00 0.00 H new ATOM 0 HG2 LYS A 195 -1.880 -9.938 -4.510 1.00 0.00 H new ATOM 0 HG3 LYS A 195 -1.366 -8.901 -3.194 1.00 0.00 H new ATOM 0 HD2 LYS A 195 -0.739 -10.762 -2.085 1.00 0.00 H new ATOM 0 HD3 LYS A 195 -2.439 -11.137 -1.885 1.00 0.00 H new ATOM 0 HE2 LYS A 195 -1.373 -11.877 -4.544 1.00 0.00 H new ATOM 0 HE3 LYS A 195 -0.584 -12.710 -3.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 -2.501 -13.935 -4.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 -2.757 -13.423 -2.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 -3.522 -12.616 -3.692 1.00 0.00 H new ATOM 161 N CYS A 196 -5.442 -6.314 -4.092 1.00 0.00 N ATOM 162 CA CYS A 196 -6.796 -5.874 -4.411 1.00 0.00 C ATOM 163 C CYS A 196 -6.979 -5.728 -5.921 1.00 0.00 C ATOM 164 O CYS A 196 -6.108 -5.193 -6.607 1.00 0.00 O ATOM 165 CB CYS A 196 -7.104 -4.538 -3.725 1.00 0.00 C ATOM 166 SG CYS A 196 -7.341 -4.650 -1.919 1.00 0.00 S ATOM 0 H CYS A 196 -4.731 -5.591 -4.203 1.00 0.00 H new ATOM 0 HA CYS A 196 -7.488 -6.632 -4.044 1.00 0.00 H new ATOM 0 HB2 CYS A 196 -6.289 -3.843 -3.929 1.00 0.00 H new ATOM 0 HB3 CYS A 196 -8.004 -4.114 -4.171 1.00 0.00 H new ATOM 0 HG CYS A 196 -6.883 -3.573 -1.354 1.00 0.00 H new ATOM 171 N PRO A 197 -8.119 -6.197 -6.462 1.00 0.00 N ATOM 172 CA PRO A 197 -8.409 -6.109 -7.891 1.00 0.00 C ATOM 173 C PRO A 197 -9.064 -4.784 -8.270 1.00 0.00 C ATOM 174 O PRO A 197 -9.788 -4.697 -9.262 1.00 0.00 O ATOM 175 CB PRO A 197 -9.376 -7.268 -8.099 1.00 0.00 C ATOM 176 CG PRO A 197 -10.139 -7.350 -6.817 1.00 0.00 C ATOM 177 CD PRO A 197 -9.218 -6.850 -5.727 1.00 0.00 C ATOM 0 HA PRO A 197 -7.511 -6.158 -8.507 1.00 0.00 H new ATOM 0 HB2 PRO A 197 -10.039 -7.086 -8.945 1.00 0.00 H new ATOM 0 HB3 PRO A 197 -8.844 -8.197 -8.305 1.00 0.00 H new ATOM 0 HG2 PRO A 197 -11.044 -6.744 -6.866 1.00 0.00 H new ATOM 0 HG3 PRO A 197 -10.452 -8.375 -6.618 1.00 0.00 H new ATOM 0 HD2 PRO A 197 -9.727 -6.150 -5.064 1.00 0.00 H new ATOM 0 HD3 PRO A 197 -8.853 -7.668 -5.106 1.00 0.00 H new ATOM 185 N ARG A 198 -8.802 -3.760 -7.465 1.00 0.00 N ATOM 186 CA ARG A 198 -9.351 -2.425 -7.686 1.00 0.00 C ATOM 187 C ARG A 198 -9.172 -1.575 -6.432 1.00 0.00 C ATOM 188 O ARG A 198 -10.118 -1.359 -5.675 1.00 0.00 O ATOM 189 CB ARG A 198 -10.836 -2.496 -8.059 1.00 0.00 C ATOM 190 CG ARG A 198 -11.624 -3.500 -7.234 1.00 0.00 C ATOM 191 CD ARG A 198 -12.769 -2.835 -6.486 1.00 0.00 C ATOM 192 NE ARG A 198 -13.812 -3.790 -6.119 1.00 0.00 N ATOM 193 CZ ARG A 198 -15.015 -3.438 -5.672 1.00 0.00 C ATOM 194 NH1 ARG A 198 -15.332 -2.156 -5.536 1.00 0.00 N ATOM 195 NH2 ARG A 198 -15.905 -4.371 -5.361 1.00 0.00 N ATOM 0 H ARG A 198 -8.204 -3.831 -6.642 1.00 0.00 H new ATOM 0 HA ARG A 198 -8.811 -1.967 -8.515 1.00 0.00 H new ATOM 0 HB2 ARG A 198 -11.281 -1.508 -7.935 1.00 0.00 H new ATOM 0 HB3 ARG A 198 -10.925 -2.756 -9.114 1.00 0.00 H new ATOM 0 HG2 ARG A 198 -12.019 -4.278 -7.887 1.00 0.00 H new ATOM 0 HG3 ARG A 198 -10.959 -3.989 -6.522 1.00 0.00 H new ATOM 0 HD2 ARG A 198 -12.384 -2.355 -5.586 1.00 0.00 H new ATOM 0 HD3 ARG A 198 -13.199 -2.049 -7.107 1.00 0.00 H new ATOM 0 HE ARG A 198 -13.606 -4.785 -6.211 1.00 0.00 H new ATOM 0 HH11 ARG A 198 -14.652 -1.434 -5.775 1.00 0.00 H new ATOM 0 HH12 ARG A 198 -16.256 -1.893 -5.193 1.00 0.00 H new ATOM 0 HH21 ARG A 198 -15.667 -5.357 -5.465 1.00 0.00 H new ATOM 0 HH22 ARG A 198 -16.827 -4.102 -5.018 1.00 0.00 H new ATOM 209 N PRO A 199 -7.944 -1.087 -6.191 1.00 0.00 N ATOM 210 CA PRO A 199 -7.633 -0.267 -5.017 1.00 0.00 C ATOM 211 C PRO A 199 -8.584 0.916 -4.866 1.00 0.00 C ATOM 212 O PRO A 199 -9.174 1.381 -5.840 1.00 0.00 O ATOM 213 CB PRO A 199 -6.208 0.219 -5.289 1.00 0.00 C ATOM 214 CG PRO A 199 -5.624 -0.815 -6.189 1.00 0.00 C ATOM 215 CD PRO A 199 -6.760 -1.306 -7.043 1.00 0.00 C ATOM 0 HA PRO A 199 -7.734 -0.830 -4.089 1.00 0.00 H new ATOM 0 HB2 PRO A 199 -6.208 1.201 -5.761 1.00 0.00 H new ATOM 0 HB3 PRO A 199 -5.637 0.309 -4.365 1.00 0.00 H new ATOM 0 HG2 PRO A 199 -4.827 -0.394 -6.803 1.00 0.00 H new ATOM 0 HG3 PRO A 199 -5.186 -1.631 -5.614 1.00 0.00 H new ATOM 0 HD2 PRO A 199 -6.829 -0.751 -7.978 1.00 0.00 H new ATOM 0 HD3 PRO A 199 -6.641 -2.358 -7.304 1.00 0.00 H new ATOM 223 N VAL A 200 -8.725 1.398 -3.635 1.00 0.00 N ATOM 224 CA VAL A 200 -9.603 2.528 -3.353 1.00 0.00 C ATOM 225 C VAL A 200 -9.037 3.821 -3.929 1.00 0.00 C ATOM 226 O VAL A 200 -7.822 4.021 -3.958 1.00 0.00 O ATOM 227 CB VAL A 200 -9.823 2.700 -1.836 1.00 0.00 C ATOM 228 CG1 VAL A 200 -8.509 3.005 -1.132 1.00 0.00 C ATOM 229 CG2 VAL A 200 -10.848 3.792 -1.566 1.00 0.00 C ATOM 0 H VAL A 200 -8.243 1.024 -2.818 1.00 0.00 H new ATOM 0 HA VAL A 200 -10.560 2.315 -3.828 1.00 0.00 H new ATOM 0 HB VAL A 200 -10.210 1.762 -1.437 1.00 0.00 H new ATOM 0 HG11 VAL A 200 -8.688 3.122 -0.063 1.00 0.00 H new ATOM 0 HG12 VAL A 200 -7.810 2.185 -1.295 1.00 0.00 H new ATOM 0 HG13 VAL A 200 -8.087 3.927 -1.533 1.00 0.00 H new ATOM 0 HG21 VAL A 200 -10.991 3.899 -0.491 1.00 0.00 H new ATOM 0 HG22 VAL A 200 -10.493 4.735 -1.981 1.00 0.00 H new ATOM 0 HG23 VAL A 200 -11.796 3.525 -2.033 1.00 0.00 H new ATOM 518 N VAL B 19 -1.605 1.178 5.452 1.00 0.00 N ATOM 519 CA VAL B 19 -2.167 -0.161 5.567 1.00 0.00 C ATOM 520 C VAL B 19 -3.547 -0.238 4.924 1.00 0.00 C ATOM 521 O VAL B 19 -4.510 0.345 5.421 1.00 0.00 O ATOM 522 CB VAL B 19 -2.263 -0.608 7.040 1.00 0.00 C ATOM 523 CG1 VAL B 19 -2.904 -1.986 7.150 1.00 0.00 C ATOM 524 CG2 VAL B 19 -0.886 -0.606 7.687 1.00 0.00 C ATOM 0 HA VAL B 19 -1.491 -0.834 5.039 1.00 0.00 H new ATOM 0 HB VAL B 19 -2.897 0.103 7.570 1.00 0.00 H new ATOM 0 HG11 VAL B 19 -2.960 -2.278 8.199 1.00 0.00 H new ATOM 0 HG12 VAL B 19 -3.908 -1.955 6.728 1.00 0.00 H new ATOM 0 HG13 VAL B 19 -2.303 -2.712 6.603 1.00 0.00 H new ATOM 0 HG21 VAL B 19 -0.972 -0.924 8.726 1.00 0.00 H new ATOM 0 HG22 VAL B 19 -0.231 -1.292 7.150 1.00 0.00 H new ATOM 0 HG23 VAL B 19 -0.467 0.400 7.649 1.00 0.00 H new ATOM 534 N CYS B 20 -3.632 -0.966 3.817 1.00 0.00 N ATOM 535 CA CYS B 20 -4.890 -1.131 3.099 1.00 0.00 C ATOM 536 C CYS B 20 -5.870 -1.964 3.919 1.00 0.00 C ATOM 537 O CYS B 20 -5.866 -3.192 3.849 1.00 0.00 O ATOM 538 CB CYS B 20 -4.631 -1.791 1.749 1.00 0.00 C ATOM 539 SG CYS B 20 -6.123 -2.043 0.726 1.00 0.00 S ATOM 0 H CYS B 20 -2.841 -1.453 3.396 1.00 0.00 H new ATOM 0 HA CYS B 20 -5.333 -0.149 2.935 1.00 0.00 H new ATOM 0 HB2 CYS B 20 -3.923 -1.179 1.190 1.00 0.00 H new ATOM 0 HB3 CYS B 20 -4.155 -2.757 1.917 1.00 0.00 H new ATOM 0 HG CYS B 20 -6.301 -3.315 0.525 1.00 0.00 H new ATOM 544 N GLU B 21 -6.705 -1.285 4.700 1.00 0.00 N ATOM 545 CA GLU B 21 -7.691 -1.955 5.546 1.00 0.00 C ATOM 546 C GLU B 21 -8.521 -2.959 4.750 1.00 0.00 C ATOM 547 O GLU B 21 -9.057 -3.915 5.312 1.00 0.00 O ATOM 548 CB GLU B 21 -8.611 -0.925 6.201 1.00 0.00 C ATOM 549 CG GLU B 21 -9.110 0.143 5.240 1.00 0.00 C ATOM 550 CD GLU B 21 -8.419 1.477 5.441 1.00 0.00 C ATOM 551 OE1 GLU B 21 -8.745 2.172 6.426 1.00 0.00 O ATOM 552 OE2 GLU B 21 -7.552 1.828 4.614 1.00 0.00 O ATOM 0 H GLU B 21 -6.719 -0.267 4.765 1.00 0.00 H new ATOM 0 HA GLU B 21 -7.149 -2.501 6.318 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -9.468 -1.440 6.636 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -8.078 -0.444 7.021 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -8.952 -0.193 4.215 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -10.184 0.271 5.371 1.00 0.00 H new ATOM 559 N ASN B 22 -8.626 -2.740 3.444 1.00 0.00 N ATOM 560 CA ASN B 22 -9.395 -3.628 2.580 1.00 0.00 C ATOM 561 C ASN B 22 -8.913 -5.070 2.709 1.00 0.00 C ATOM 562 O ASN B 22 -9.709 -6.008 2.651 1.00 0.00 O ATOM 563 CB ASN B 22 -9.295 -3.168 1.124 1.00 0.00 C ATOM 564 CG ASN B 22 -10.656 -2.970 0.485 1.00 0.00 C ATOM 565 OD1 ASN B 22 -11.001 -3.640 -0.489 1.00 0.00 O ATOM 566 ND2 ASN B 22 -11.438 -2.046 1.031 1.00 0.00 N ATOM 0 H ASN B 22 -8.189 -1.956 2.961 1.00 0.00 H new ATOM 0 HA ASN B 22 -10.438 -3.587 2.895 1.00 0.00 H new ATOM 0 HB2 ASN B 22 -8.736 -2.233 1.079 1.00 0.00 H new ATOM 0 HB3 ASN B 22 -8.731 -3.904 0.551 1.00 0.00 H new ATOM 0 HD21 ASN B 22 -12.365 -1.869 0.644 1.00 0.00 H new ATOM 0 HD22 ASN B 22 -11.112 -1.514 1.838 1.00 0.00 H new ATOM 573 N CYS B 23 -7.605 -5.243 2.881 1.00 0.00 N ATOM 574 CA CYS B 23 -7.024 -6.576 3.013 1.00 0.00 C ATOM 575 C CYS B 23 -6.025 -6.654 4.171 1.00 0.00 C ATOM 576 O CYS B 23 -5.446 -7.712 4.421 1.00 0.00 O ATOM 577 CB CYS B 23 -6.336 -6.982 1.708 1.00 0.00 C ATOM 578 SG CYS B 23 -5.182 -5.732 1.051 1.00 0.00 S ATOM 0 H CYS B 23 -6.930 -4.480 2.932 1.00 0.00 H new ATOM 0 HA CYS B 23 -7.839 -7.267 3.230 1.00 0.00 H new ATOM 0 HB2 CYS B 23 -5.792 -7.912 1.871 1.00 0.00 H new ATOM 0 HB3 CYS B 23 -7.099 -7.187 0.957 1.00 0.00 H new ATOM 0 HG CYS B 23 -5.684 -5.200 -0.024 1.00 0.00 H new ATOM 583 N HIS B 24 -5.818 -5.534 4.871 1.00 0.00 N ATOM 584 CA HIS B 24 -4.880 -5.481 5.999 1.00 0.00 C ATOM 585 C HIS B 24 -3.433 -5.338 5.523 1.00 0.00 C ATOM 586 O HIS B 24 -2.563 -4.905 6.277 1.00 0.00 O ATOM 587 CB HIS B 24 -5.020 -6.714 6.883 1.00 0.00 C ATOM 588 CG HIS B 24 -5.198 -6.393 8.335 1.00 0.00 C ATOM 589 ND1 HIS B 24 -5.860 -7.226 9.214 1.00 0.00 N ATOM 590 CD2 HIS B 24 -4.795 -5.325 9.063 1.00 0.00 C ATOM 591 CE1 HIS B 24 -5.857 -6.682 10.418 1.00 0.00 C ATOM 592 NE2 HIS B 24 -5.217 -5.530 10.354 1.00 0.00 N ATOM 0 H HIS B 24 -6.288 -4.650 4.676 1.00 0.00 H new ATOM 0 HA HIS B 24 -5.132 -4.598 6.586 1.00 0.00 H new ATOM 0 HB2 HIS B 24 -5.873 -7.301 6.542 1.00 0.00 H new ATOM 0 HB3 HIS B 24 -4.135 -7.339 6.763 1.00 0.00 H new ATOM 0 HD2 HIS B 24 -4.244 -4.471 8.697 1.00 0.00 H new ATOM 0 HE1 HIS B 24 -6.303 -7.108 11.305 1.00 0.00 H new ATOM 0 HE2 HIS B 24 -5.061 -4.895 11.136 1.00 0.00 H new ATOM 601 N TYR B 25 -3.184 -5.702 4.268 1.00 0.00 N ATOM 602 CA TYR B 25 -1.860 -5.617 3.683 1.00 0.00 C ATOM 603 C TYR B 25 -1.436 -4.162 3.497 1.00 0.00 C ATOM 604 O TYR B 25 -2.271 -3.290 3.256 1.00 0.00 O ATOM 605 CB TYR B 25 -1.870 -6.340 2.349 1.00 0.00 C ATOM 606 CG TYR B 25 -2.563 -7.690 2.384 1.00 0.00 C ATOM 607 CD1 TYR B 25 -2.663 -8.412 3.568 1.00 0.00 C ATOM 608 CD2 TYR B 25 -3.118 -8.240 1.235 1.00 0.00 C ATOM 609 CE1 TYR B 25 -3.294 -9.642 3.604 1.00 0.00 C ATOM 610 CE2 TYR B 25 -3.751 -9.469 1.264 1.00 0.00 C ATOM 611 CZ TYR B 25 -3.835 -10.165 2.450 1.00 0.00 C ATOM 612 OH TYR B 25 -4.465 -11.388 2.482 1.00 0.00 O ATOM 0 H TYR B 25 -3.897 -6.063 3.634 1.00 0.00 H new ATOM 0 HA TYR B 25 -1.140 -6.086 4.353 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -2.363 -5.709 1.609 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -0.842 -6.479 2.015 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -2.241 -8.005 4.475 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -3.054 -7.698 0.303 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -3.362 -10.190 4.532 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -4.177 -9.881 0.361 1.00 0.00 H new ATOM 0 HH TYR B 25 -4.791 -11.611 1.585 1.00 0.00 H new ATOM 622 N PRO B 26 -0.128 -3.879 3.618 1.00 0.00 N ATOM 623 CA PRO B 26 0.402 -2.523 3.472 1.00 0.00 C ATOM 624 C PRO B 26 0.549 -2.096 2.015 1.00 0.00 C ATOM 625 O PRO B 26 1.462 -2.537 1.318 1.00 0.00 O ATOM 626 CB PRO B 26 1.773 -2.622 4.138 1.00 0.00 C ATOM 627 CG PRO B 26 2.196 -4.033 3.912 1.00 0.00 C ATOM 628 CD PRO B 26 0.936 -4.859 3.916 1.00 0.00 C ATOM 0 HA PRO B 26 -0.260 -1.777 3.912 1.00 0.00 H new ATOM 0 HB2 PRO B 26 2.480 -1.920 3.697 1.00 0.00 H new ATOM 0 HB3 PRO B 26 1.715 -2.390 5.202 1.00 0.00 H new ATOM 0 HG2 PRO B 26 2.723 -4.133 2.963 1.00 0.00 H new ATOM 0 HG3 PRO B 26 2.880 -4.364 4.694 1.00 0.00 H new ATOM 0 HD2 PRO B 26 0.973 -5.649 3.166 1.00 0.00 H new ATOM 0 HD3 PRO B 26 0.777 -5.342 4.880 1.00 0.00 H new ATOM 636 N ILE B 27 -0.346 -1.220 1.566 1.00 0.00 N ATOM 637 CA ILE B 27 -0.301 -0.723 0.196 1.00 0.00 C ATOM 638 C ILE B 27 0.915 0.178 -0.013 1.00 0.00 C ATOM 639 O ILE B 27 0.919 1.344 0.387 1.00 0.00 O ATOM 640 CB ILE B 27 -1.608 0.028 -0.178 1.00 0.00 C ATOM 641 CG1 ILE B 27 -2.599 -0.938 -0.820 1.00 0.00 C ATOM 642 CG2 ILE B 27 -1.341 1.204 -1.111 1.00 0.00 C ATOM 643 CD1 ILE B 27 -3.940 -0.311 -1.131 1.00 0.00 C ATOM 0 H ILE B 27 -1.108 -0.842 2.129 1.00 0.00 H new ATOM 0 HA ILE B 27 -0.211 -1.585 -0.465 1.00 0.00 H new ATOM 0 HB ILE B 27 -2.034 0.429 0.742 1.00 0.00 H new ATOM 0 HG12 ILE B 27 -2.168 -1.329 -1.741 1.00 0.00 H new ATOM 0 HG13 ILE B 27 -2.750 -1.787 -0.153 1.00 0.00 H new ATOM 0 HG21 ILE B 27 -2.282 1.702 -1.348 1.00 0.00 H new ATOM 0 HG22 ILE B 27 -0.669 1.910 -0.623 1.00 0.00 H new ATOM 0 HG23 ILE B 27 -0.881 0.842 -2.030 1.00 0.00 H new ATOM 0 HD11 ILE B 27 -4.593 -1.056 -1.585 1.00 0.00 H new ATOM 0 HD12 ILE B 27 -4.393 0.055 -0.210 1.00 0.00 H new ATOM 0 HD13 ILE B 27 -3.801 0.520 -1.822 1.00 0.00 H new ATOM 655 N VAL B 28 1.948 -0.378 -0.637 1.00 0.00 N ATOM 656 CA VAL B 28 3.175 0.351 -0.903 1.00 0.00 C ATOM 657 C VAL B 28 3.365 0.432 -2.414 1.00 0.00 C ATOM 658 O VAL B 28 2.825 -0.372 -3.172 1.00 0.00 O ATOM 659 CB VAL B 28 4.416 -0.328 -0.322 1.00 0.00 C ATOM 660 CG1 VAL B 28 5.373 0.676 0.307 1.00 0.00 C ATOM 661 CG2 VAL B 28 4.065 -1.458 0.637 1.00 0.00 C ATOM 0 H VAL B 28 1.955 -1.342 -0.970 1.00 0.00 H new ATOM 0 HA VAL B 28 3.075 1.330 -0.434 1.00 0.00 H new ATOM 0 HB VAL B 28 4.940 -0.786 -1.161 1.00 0.00 H new ATOM 0 HG11 VAL B 28 6.240 0.151 0.707 1.00 0.00 H new ATOM 0 HG12 VAL B 28 5.699 1.391 -0.449 1.00 0.00 H new ATOM 0 HG13 VAL B 28 4.866 1.206 1.113 1.00 0.00 H new ATOM 0 HG21 VAL B 28 4.981 -1.907 1.021 1.00 0.00 H new ATOM 0 HG22 VAL B 28 3.479 -1.062 1.467 1.00 0.00 H new ATOM 0 HG23 VAL B 28 3.483 -2.215 0.110 1.00 0.00 H new ATOM 671 N PRO B 29 4.140 1.406 -2.846 1.00 0.00 N ATOM 672 CA PRO B 29 4.446 1.646 -4.240 1.00 0.00 C ATOM 673 C PRO B 29 5.685 0.883 -4.702 1.00 0.00 C ATOM 674 O PRO B 29 6.802 1.181 -4.279 1.00 0.00 O ATOM 675 CB PRO B 29 4.693 3.153 -4.265 1.00 0.00 C ATOM 676 CG PRO B 29 5.148 3.508 -2.877 1.00 0.00 C ATOM 677 CD PRO B 29 4.804 2.343 -1.975 1.00 0.00 C ATOM 0 HA PRO B 29 3.654 1.312 -4.910 1.00 0.00 H new ATOM 0 HB2 PRO B 29 5.449 3.415 -5.005 1.00 0.00 H new ATOM 0 HB3 PRO B 29 3.786 3.695 -4.531 1.00 0.00 H new ATOM 0 HG2 PRO B 29 6.221 3.701 -2.863 1.00 0.00 H new ATOM 0 HG3 PRO B 29 4.656 4.418 -2.533 1.00 0.00 H new ATOM 0 HD2 PRO B 29 5.698 1.907 -1.529 1.00 0.00 H new ATOM 0 HD3 PRO B 29 4.156 2.652 -1.155 1.00 0.00 H new