USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 142 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 Single : A 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.126 K(o=-0.13,f=-2.1!) USER MOD Single : A 7 GLN : amide:sc= -0.138 K(o=-0.14,f=-2.8!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00212) USER MOD Single : A 13 THR OG1 : rot 60:sc= 1.24 USER MOD Single : A 14 ASN : amide:sc= -0.0688 X(o=-0.069,f=0) USER MOD Single : A 18 CYS SG : rot 87:sc= -0.0386 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 5.872 1.608 -3.582 1.00 42.35 N ATOM 34 CA CYS A 3 6.517 2.763 -4.195 1.00 12.42 C ATOM 35 C CYS A 3 6.502 3.961 -3.250 1.00 71.24 C ATOM 36 O CYS A 3 7.551 4.501 -2.898 1.00 3.34 O ATOM 37 CB CYS A 3 5.819 3.127 -5.507 1.00 72.13 C ATOM 38 SG CYS A 3 5.796 1.781 -6.734 1.00 70.53 S ATOM 0 HA CYS A 3 7.554 2.499 -4.403 1.00 12.42 H new ATOM 0 HB2 CYS A 3 4.793 3.424 -5.290 1.00 72.13 H new ATOM 0 HB3 CYS A 3 6.317 3.993 -5.943 1.00 72.13 H new ATOM 0 HG CYS A 3 5.183 2.183 -7.808 1.00 70.53 H new ATOM 43 N ARG A 4 5.305 4.369 -2.841 1.00 14.21 N ATOM 44 CA ARG A 4 5.152 5.503 -1.937 1.00 1.45 C ATOM 45 C ARG A 4 5.927 5.274 -0.643 1.00 13.00 C ATOM 46 O ARG A 4 6.741 6.106 -0.240 1.00 73.41 O ATOM 47 CB ARG A 4 3.674 5.737 -1.623 1.00 34.42 C ATOM 48 CG ARG A 4 2.951 6.563 -2.675 1.00 51.42 C ATOM 49 CD ARG A 4 2.035 7.597 -2.038 1.00 20.23 C ATOM 50 NE ARG A 4 1.893 8.788 -2.871 1.00 30.40 N ATOM 51 CZ ARG A 4 0.915 9.676 -2.721 1.00 12.23 C ATOM 52 NH1 ARG A 4 0.000 9.508 -1.777 1.00 75.14 N1+ ATOM 53 NH2 ARG A 4 0.853 10.736 -3.517 1.00 2.41 N ATOM 0 H ARG A 4 4.427 3.931 -3.121 1.00 14.21 H new ATOM 0 HA ARG A 4 5.555 6.387 -2.432 1.00 1.45 H new ATOM 0 HB2 ARG A 4 3.175 4.773 -1.524 1.00 34.42 H new ATOM 0 HB3 ARG A 4 3.591 6.239 -0.659 1.00 34.42 H new ATOM 0 HG2 ARG A 4 3.681 7.064 -3.311 1.00 51.42 H new ATOM 0 HG3 ARG A 4 2.367 5.905 -3.318 1.00 51.42 H new ATOM 0 HD2 ARG A 4 1.053 7.155 -1.866 1.00 20.23 H new ATOM 0 HD3 ARG A 4 2.431 7.881 -1.063 1.00 20.23 H new ATOM 0 HE ARG A 4 2.581 8.947 -3.607 1.00 30.40 H new ATOM 0 HH11 ARG A 4 0.045 8.695 -1.162 1.00 75.14 H new ATOM 0 HH12 ARG A 4 -0.749 10.192 -1.665 1.00 75.14 H new ATOM 0 HH21 ARG A 4 1.556 10.870 -4.244 1.00 2.41 H new ATOM 0 HH22 ARG A 4 0.103 11.417 -3.402 1.00 2.41 H new ATOM 67 N GLN A 5 5.668 4.142 0.004 1.00 40.52 N ATOM 68 CA GLN A 5 6.341 3.805 1.253 1.00 31.05 C ATOM 69 C GLN A 5 7.857 3.871 1.090 1.00 52.32 C ATOM 70 O GLN A 5 8.562 4.389 1.957 1.00 60.25 O ATOM 71 CB GLN A 5 5.927 2.409 1.721 1.00 51.44 C ATOM 72 CG GLN A 5 6.383 2.080 3.133 1.00 40.23 C ATOM 73 CD GLN A 5 5.398 2.545 4.187 1.00 14.04 C ATOM 74 OE1 GLN A 5 4.275 2.942 3.874 1.00 64.00 O ATOM 75 NE2 GLN A 5 5.813 2.499 5.448 1.00 62.24 N ATOM 0 H GLN A 5 4.997 3.443 -0.316 1.00 40.52 H new ATOM 0 HA GLN A 5 6.042 4.535 2.005 1.00 31.05 H new ATOM 0 HB2 GLN A 5 4.841 2.325 1.670 1.00 51.44 H new ATOM 0 HB3 GLN A 5 6.337 1.668 1.034 1.00 51.44 H new ATOM 0 HG2 GLN A 5 6.525 1.003 3.223 1.00 40.23 H new ATOM 0 HG3 GLN A 5 7.352 2.545 3.316 1.00 40.23 H new ATOM 0 HE21 GLN A 5 6.752 2.163 5.664 1.00 62.24 H new ATOM 0 HE22 GLN A 5 5.193 2.799 6.200 1.00 62.24 H new ATOM 84 N TRP A 6 8.350 3.342 -0.024 1.00 74.22 N ATOM 85 CA TRP A 6 9.781 3.340 -0.300 1.00 54.14 C ATOM 86 C TRP A 6 10.307 4.762 -0.463 1.00 12.45 C ATOM 87 O TRP A 6 11.265 5.157 0.200 1.00 70.12 O ATOM 88 CB TRP A 6 10.077 2.527 -1.561 1.00 11.32 C ATOM 89 CG TRP A 6 11.506 2.620 -2.006 1.00 71.43 C ATOM 90 CD1 TRP A 6 12.618 2.408 -1.244 1.00 22.40 C ATOM 91 CD2 TRP A 6 11.974 2.952 -3.318 1.00 31.10 C ATOM 92 NE1 TRP A 6 13.749 2.589 -2.002 1.00 41.01 N ATOM 93 CE2 TRP A 6 13.381 2.922 -3.279 1.00 23.31 C ATOM 94 CE3 TRP A 6 11.341 3.270 -4.522 1.00 23.04 C ATOM 95 CZ2 TRP A 6 14.164 3.198 -4.397 1.00 21.50 C ATOM 96 CZ3 TRP A 6 12.119 3.545 -5.631 1.00 33.20 C ATOM 97 CH2 TRP A 6 13.518 3.507 -5.563 1.00 23.32 C ATOM 0 H TRP A 6 7.780 2.909 -0.750 1.00 74.22 H new ATOM 0 HA TRP A 6 10.288 2.880 0.548 1.00 54.14 H new ATOM 0 HB2 TRP A 6 9.828 1.482 -1.377 1.00 11.32 H new ATOM 0 HB3 TRP A 6 9.430 2.872 -2.367 1.00 11.32 H new ATOM 0 HD1 TRP A 6 12.610 2.138 -0.198 1.00 22.40 H new ATOM 0 HE1 TRP A 6 14.708 2.491 -1.668 1.00 41.01 H new ATOM 0 HE3 TRP A 6 10.263 3.300 -4.585 1.00 23.04 H new ATOM 0 HZ2 TRP A 6 15.242 3.169 -4.346 1.00 21.50 H new ATOM 0 HZ3 TRP A 6 11.640 3.794 -6.567 1.00 33.20 H new ATOM 0 HH2 TRP A 6 14.097 3.726 -6.448 1.00 23.32 H new ATOM 108 N GLN A 7 9.673 5.524 -1.347 1.00 64.21 N ATOM 109 CA GLN A 7 10.078 6.904 -1.596 1.00 32.52 C ATOM 110 C GLN A 7 10.172 7.686 -0.291 1.00 14.01 C ATOM 111 O GLN A 7 11.166 8.368 -0.034 1.00 2.53 O ATOM 112 CB GLN A 7 9.090 7.585 -2.544 1.00 54.23 C ATOM 113 CG GLN A 7 9.170 7.076 -3.974 1.00 32.52 C ATOM 114 CD GLN A 7 10.310 7.702 -4.753 1.00 62.20 C ATOM 115 OE1 GLN A 7 11.334 8.077 -4.182 1.00 22.11 O ATOM 116 NE2 GLN A 7 10.137 7.819 -6.064 1.00 55.02 N ATOM 0 H GLN A 7 8.877 5.211 -1.903 1.00 64.21 H new ATOM 0 HA GLN A 7 11.064 6.889 -2.061 1.00 32.52 H new ATOM 0 HB2 GLN A 7 8.077 7.434 -2.170 1.00 54.23 H new ATOM 0 HB3 GLN A 7 9.275 8.659 -2.539 1.00 54.23 H new ATOM 0 HG2 GLN A 7 9.293 5.993 -3.964 1.00 32.52 H new ATOM 0 HG3 GLN A 7 8.229 7.285 -4.483 1.00 32.52 H new ATOM 0 HE21 GLN A 7 9.271 7.494 -6.495 1.00 55.02 H new ATOM 0 HE22 GLN A 7 10.870 8.233 -6.640 1.00 55.02 H new ATOM 125 N SER A 8 9.132 7.587 0.530 1.00 14.14 N ATOM 126 CA SER A 8 9.095 8.289 1.807 1.00 61.41 C ATOM 127 C SER A 8 10.118 7.706 2.778 1.00 40.42 C ATOM 128 O SER A 8 10.730 8.431 3.563 1.00 20.21 O ATOM 129 CB SER A 8 7.694 8.211 2.417 1.00 43.41 C ATOM 130 OG SER A 8 6.739 8.843 1.582 1.00 72.05 O ATOM 0 H SER A 8 8.303 7.027 0.333 1.00 14.14 H new ATOM 0 HA SER A 8 9.346 9.334 1.625 1.00 61.41 H new ATOM 0 HB2 SER A 8 7.417 7.168 2.567 1.00 43.41 H new ATOM 0 HB3 SER A 8 7.694 8.685 3.398 1.00 43.41 H new ATOM 0 HG SER A 8 5.852 8.778 1.993 1.00 72.05 H new ATOM 136 N LYS A 9 10.298 6.391 2.718 1.00 43.50 N ATOM 137 CA LYS A 9 11.246 5.708 3.590 1.00 3.15 C ATOM 138 C LYS A 9 12.666 6.210 3.347 1.00 35.40 C ATOM 139 O LYS A 9 13.463 6.321 4.280 1.00 42.33 O ATOM 140 CB LYS A 9 11.183 4.197 3.361 1.00 44.12 C ATOM 141 CG LYS A 9 10.285 3.470 4.347 1.00 60.21 C ATOM 142 CD LYS A 9 10.555 1.975 4.351 1.00 44.23 C ATOM 143 CE LYS A 9 9.932 1.299 5.562 1.00 21.23 C ATOM 144 NZ LYS A 9 10.738 1.517 6.796 1.00 24.15 N1+ ATOM 0 H LYS A 9 9.799 5.777 2.074 1.00 43.50 H new ATOM 0 HA LYS A 9 10.973 5.925 4.623 1.00 3.15 H new ATOM 0 HB2 LYS A 9 10.827 4.006 2.349 1.00 44.12 H new ATOM 0 HB3 LYS A 9 12.190 3.785 3.428 1.00 44.12 H new ATOM 0 HG2 LYS A 9 10.442 3.872 5.348 1.00 60.21 H new ATOM 0 HG3 LYS A 9 9.241 3.651 4.091 1.00 60.21 H new ATOM 0 HD2 LYS A 9 10.156 1.530 3.439 1.00 44.23 H new ATOM 0 HD3 LYS A 9 11.631 1.799 4.348 1.00 44.23 H new ATOM 0 HE2 LYS A 9 8.924 1.684 5.714 1.00 21.23 H new ATOM 0 HE3 LYS A 9 9.839 0.229 5.373 1.00 21.23 H new ATOM 0 HZ1 LYS A 9 10.298 1.012 7.592 1.00 24.15 H new ATOM 0 HZ2 LYS A 9 11.703 1.157 6.649 1.00 24.15 H new ATOM 0 HZ3 LYS A 9 10.777 2.534 7.010 1.00 24.15 H new ATOM 158 N ILE A 10 12.976 6.512 2.091 1.00 72.33 N ATOM 159 CA ILE A 10 14.300 7.004 1.728 1.00 13.12 C ATOM 160 C ILE A 10 14.553 8.387 2.319 1.00 11.41 C ATOM 161 O ILE A 10 15.562 8.613 2.986 1.00 14.01 O ATOM 162 CB ILE A 10 14.476 7.071 0.199 1.00 73.15 C ATOM 163 CG1 ILE A 10 14.273 5.686 -0.420 1.00 11.34 C ATOM 164 CG2 ILE A 10 15.851 7.618 -0.152 1.00 73.02 C ATOM 165 CD1 ILE A 10 13.455 5.707 -1.693 1.00 61.55 C ATOM 0 H ILE A 10 12.329 6.425 1.307 1.00 72.33 H new ATOM 0 HA ILE A 10 15.023 6.298 2.138 1.00 13.12 H new ATOM 0 HB ILE A 10 13.723 7.745 -0.210 1.00 73.15 H new ATOM 0 HG12 ILE A 10 15.247 5.245 -0.631 1.00 11.34 H new ATOM 0 HG13 ILE A 10 13.781 5.040 0.308 1.00 11.34 H new ATOM 0 HG21 ILE A 10 15.960 7.659 -1.236 1.00 73.02 H new ATOM 0 HG22 ILE A 10 15.960 8.620 0.262 1.00 73.02 H new ATOM 0 HG23 ILE A 10 16.619 6.967 0.266 1.00 73.02 H new ATOM 0 HD11 ILE A 10 13.352 4.692 -2.076 1.00 61.55 H new ATOM 0 HD12 ILE A 10 12.467 6.118 -1.484 1.00 61.55 H new ATOM 0 HD13 ILE A 10 13.956 6.326 -2.437 1.00 61.55 H new ATOM 177 N ARG A 11 13.629 9.309 2.068 1.00 0.13 N ATOM 178 CA ARG A 11 13.750 10.670 2.576 1.00 65.51 C ATOM 179 C ARG A 11 14.007 10.669 4.080 1.00 41.44 C ATOM 180 O ARG A 11 14.701 11.541 4.602 1.00 72.44 O ATOM 181 CB ARG A 11 12.484 11.469 2.264 1.00 15.04 C ATOM 182 CG ARG A 11 12.261 11.704 0.779 1.00 21.32 C ATOM 183 CD ARG A 11 10.836 12.151 0.492 1.00 52.43 C ATOM 184 NE ARG A 11 10.537 13.445 1.100 1.00 75.41 N ATOM 185 CZ ARG A 11 9.316 13.966 1.154 1.00 32.22 C ATOM 186 NH1 ARG A 11 8.287 13.307 0.639 1.00 23.24 N1+ ATOM 187 NH2 ARG A 11 9.123 15.149 1.723 1.00 20.32 N ATOM 0 H ARG A 11 12.789 9.138 1.516 1.00 0.13 H new ATOM 0 HA ARG A 11 14.599 11.141 2.081 1.00 65.51 H new ATOM 0 HB2 ARG A 11 11.622 10.942 2.673 1.00 15.04 H new ATOM 0 HB3 ARG A 11 12.539 12.432 2.771 1.00 15.04 H new ATOM 0 HG2 ARG A 11 12.960 12.460 0.421 1.00 21.32 H new ATOM 0 HG3 ARG A 11 12.473 10.787 0.229 1.00 21.32 H new ATOM 0 HD2 ARG A 11 10.685 12.213 -0.586 1.00 52.43 H new ATOM 0 HD3 ARG A 11 10.138 11.403 0.869 1.00 52.43 H new ATOM 0 HE ARG A 11 11.307 13.977 1.505 1.00 75.41 H new ATOM 0 HH11 ARG A 11 8.432 12.398 0.200 1.00 23.24 H new ATOM 0 HH12 ARG A 11 7.351 13.709 0.682 1.00 23.24 H new ATOM 0 HH21 ARG A 11 9.912 15.659 2.119 1.00 20.32 H new ATOM 0 HH22 ARG A 11 8.185 15.548 1.764 1.00 20.32 H new ATOM 201 N ARG A 12 13.441 9.684 4.771 1.00 51.21 N ATOM 202 CA ARG A 12 13.608 9.570 6.214 1.00 65.20 C ATOM 203 C ARG A 12 14.931 8.894 6.558 1.00 74.11 C ATOM 204 O ARG A 12 15.554 9.202 7.575 1.00 62.24 O ATOM 205 CB ARG A 12 12.446 8.781 6.822 1.00 65.24 C ATOM 206 CG ARG A 12 11.324 9.658 7.353 1.00 33.21 C ATOM 207 CD ARG A 12 10.245 9.877 6.304 1.00 44.21 C ATOM 208 NE ARG A 12 9.487 8.658 6.037 1.00 72.10 N ATOM 209 CZ ARG A 12 8.501 8.221 6.813 1.00 24.40 C ATOM 210 NH1 ARG A 12 8.157 8.898 7.899 1.00 42.44 N1+ ATOM 211 NH2 ARG A 12 7.859 7.102 6.503 1.00 3.22 N ATOM 0 H ARG A 12 12.863 8.954 4.354 1.00 51.21 H new ATOM 0 HA ARG A 12 13.615 10.576 6.634 1.00 65.20 H new ATOM 0 HB2 ARG A 12 12.042 8.107 6.067 1.00 65.24 H new ATOM 0 HB3 ARG A 12 12.825 8.160 7.634 1.00 65.24 H new ATOM 0 HG2 ARG A 12 10.885 9.194 8.237 1.00 33.21 H new ATOM 0 HG3 ARG A 12 11.730 10.620 7.666 1.00 33.21 H new ATOM 0 HD2 ARG A 12 9.566 10.660 6.641 1.00 44.21 H new ATOM 0 HD3 ARG A 12 10.704 10.229 5.380 1.00 44.21 H new ATOM 0 HE ARG A 12 9.728 8.112 5.210 1.00 72.10 H new ATOM 0 HH11 ARG A 12 8.650 9.758 8.141 1.00 42.44 H new ATOM 0 HH12 ARG A 12 7.400 8.560 8.492 1.00 42.44 H new ATOM 0 HH21 ARG A 12 8.122 6.577 5.669 1.00 3.22 H new ATOM 0 HH22 ARG A 12 7.102 6.767 7.099 1.00 3.22 H new ATOM 225 N THR A 13 15.358 7.970 5.703 1.00 63.21 N ATOM 226 CA THR A 13 16.606 7.249 5.917 1.00 61.45 C ATOM 227 C THR A 13 17.810 8.136 5.624 1.00 65.10 C ATOM 228 O THR A 13 18.897 7.919 6.158 1.00 25.05 O ATOM 229 CB THR A 13 16.685 5.988 5.033 1.00 32.44 C ATOM 230 OG1 THR A 13 15.585 5.119 5.322 1.00 33.43 O ATOM 231 CG2 THR A 13 17.995 5.251 5.260 1.00 72.25 C ATOM 0 H THR A 13 14.857 7.703 4.855 1.00 63.21 H new ATOM 0 HA THR A 13 16.623 6.951 6.965 1.00 61.45 H new ATOM 0 HB THR A 13 16.638 6.298 3.989 1.00 32.44 H new ATOM 0 HG1 THR A 13 14.743 5.585 5.139 1.00 33.43 H new ATOM 0 HG21 THR A 13 18.029 4.365 4.626 1.00 72.25 H new ATOM 0 HG22 THR A 13 18.829 5.907 5.011 1.00 72.25 H new ATOM 0 HG23 THR A 13 18.068 4.952 6.306 1.00 72.25 H new ATOM 239 N ASN A 14 17.609 9.138 4.775 1.00 35.44 N ATOM 240 CA ASN A 14 18.680 10.059 4.412 1.00 14.12 C ATOM 241 C ASN A 14 19.346 10.636 5.657 1.00 52.42 C ATOM 242 O ASN A 14 20.542 10.461 5.890 1.00 32.11 O ATOM 243 CB ASN A 14 18.133 11.192 3.542 1.00 55.34 C ATOM 244 CG ASN A 14 18.422 10.980 2.067 1.00 54.12 C ATOM 245 OD1 ASN A 14 18.854 11.897 1.370 1.00 0.32 O ATOM 246 ND2 ASN A 14 18.184 9.765 1.587 1.00 63.12 N ATOM 0 H ASN A 14 16.714 9.333 4.325 1.00 35.44 H new ATOM 0 HA ASN A 14 19.427 9.503 3.846 1.00 14.12 H new ATOM 0 HB2 ASN A 14 17.056 11.273 3.690 1.00 55.34 H new ATOM 0 HB3 ASN A 14 18.571 12.137 3.863 1.00 55.34 H new ATOM 0 HD21 ASN A 14 18.360 9.562 0.603 1.00 63.12 H new ATOM 0 HD22 ASN A 14 17.826 9.035 2.202 1.00 63.12 H new ATOM 253 N PRO A 15 18.554 11.341 6.479 1.00 51.30 N ATOM 254 CA PRO A 15 19.045 11.958 7.715 1.00 5.31 C ATOM 255 C PRO A 15 19.394 10.924 8.779 1.00 2.14 C ATOM 256 O PRO A 15 20.458 10.987 9.396 1.00 5.33 O ATOM 257 CB PRO A 15 17.867 12.821 8.174 1.00 53.03 C ATOM 258 CG PRO A 15 16.667 12.171 7.576 1.00 61.31 C ATOM 259 CD PRO A 15 17.120 11.591 6.264 1.00 34.45 C ATOM 0 HA PRO A 15 19.964 12.520 7.552 1.00 5.31 H new ATOM 0 HB2 PRO A 15 17.800 12.853 9.261 1.00 53.03 H new ATOM 0 HB3 PRO A 15 17.972 13.850 7.831 1.00 53.03 H new ATOM 0 HG2 PRO A 15 16.277 11.393 8.232 1.00 61.31 H new ATOM 0 HG3 PRO A 15 15.865 12.894 7.427 1.00 61.31 H new ATOM 0 HD2 PRO A 15 16.584 10.673 6.024 1.00 34.45 H new ATOM 0 HD3 PRO A 15 16.952 12.283 5.439 1.00 34.45 H new ATOM 267 N ILE A 16 18.491 9.971 8.991 1.00 42.30 N ATOM 268 CA ILE A 16 18.705 8.923 9.981 1.00 23.32 C ATOM 269 C ILE A 16 20.008 8.176 9.717 1.00 15.05 C ATOM 270 O ILE A 16 20.602 7.603 10.631 1.00 12.43 O ATOM 271 CB ILE A 16 17.541 7.915 9.993 1.00 14.11 C ATOM 272 CG1 ILE A 16 16.228 8.621 10.338 1.00 44.24 C ATOM 273 CG2 ILE A 16 17.822 6.793 10.982 1.00 75.41 C ATOM 274 CD1 ILE A 16 14.999 7.790 10.043 1.00 3.11 C ATOM 0 H ILE A 16 17.605 9.904 8.490 1.00 42.30 H new ATOM 0 HA ILE A 16 18.761 9.413 10.953 1.00 23.32 H new ATOM 0 HB ILE A 16 17.446 7.481 8.998 1.00 14.11 H new ATOM 0 HG12 ILE A 16 16.233 8.884 11.396 1.00 44.24 H new ATOM 0 HG13 ILE A 16 16.169 9.554 9.778 1.00 44.24 H new ATOM 0 HG21 ILE A 16 16.990 6.089 10.979 1.00 75.41 H new ATOM 0 HG22 ILE A 16 18.737 6.275 10.694 1.00 75.41 H new ATOM 0 HG23 ILE A 16 17.940 7.211 11.982 1.00 75.41 H new ATOM 0 HD11 ILE A 16 14.106 8.353 10.312 1.00 3.11 H new ATOM 0 HD12 ILE A 16 14.969 7.549 8.980 1.00 3.11 H new ATOM 0 HD13 ILE A 16 15.035 6.868 10.624 1.00 3.11 H new ATOM 286 N PHE A 17 20.447 8.188 8.463 1.00 22.53 N ATOM 287 CA PHE A 17 21.680 7.512 8.080 1.00 75.03 C ATOM 288 C PHE A 17 22.833 8.507 7.968 1.00 21.31 C ATOM 289 O PHE A 17 23.999 8.144 8.128 1.00 54.01 O ATOM 290 CB PHE A 17 21.494 6.780 6.749 1.00 72.10 C ATOM 291 CG PHE A 17 22.746 6.123 6.244 1.00 12.33 C ATOM 292 CD1 PHE A 17 23.563 6.769 5.331 1.00 2.40 C ATOM 293 CD2 PHE A 17 23.107 4.859 6.684 1.00 25.12 C ATOM 294 CE1 PHE A 17 24.717 6.168 4.865 1.00 21.21 C ATOM 295 CE2 PHE A 17 24.259 4.253 6.222 1.00 63.24 C ATOM 296 CZ PHE A 17 25.065 4.908 5.310 1.00 42.30 C ATOM 0 H PHE A 17 19.967 8.658 7.695 1.00 22.53 H new ATOM 0 HA PHE A 17 21.922 6.786 8.856 1.00 75.03 H new ATOM 0 HB2 PHE A 17 20.718 6.023 6.866 1.00 72.10 H new ATOM 0 HB3 PHE A 17 21.138 7.489 6.001 1.00 72.10 H new ATOM 0 HD1 PHE A 17 23.295 7.754 4.979 1.00 2.40 H new ATOM 0 HD2 PHE A 17 22.481 4.342 7.396 1.00 25.12 H new ATOM 0 HE1 PHE A 17 25.346 6.683 4.154 1.00 21.21 H new ATOM 0 HE2 PHE A 17 24.530 3.268 6.573 1.00 63.24 H new ATOM 0 HZ PHE A 17 25.965 4.435 4.946 1.00 42.30 H new ATOM 306 N CYS A 18 22.499 9.763 7.691 1.00 34.24 N ATOM 307 CA CYS A 18 23.503 10.810 7.557 1.00 25.42 C ATOM 308 C CYS A 18 24.034 11.233 8.924 1.00 32.04 C ATOM 309 O CYS A 18 25.243 11.225 9.161 1.00 21.51 O ATOM 310 CB CYS A 18 22.915 12.020 6.829 1.00 50.24 C ATOM 311 SG CYS A 18 23.119 11.971 5.020 1.00 40.21 S ATOM 0 H CYS A 18 21.539 10.080 7.555 1.00 34.24 H new ATOM 0 HA CYS A 18 24.332 10.411 6.973 1.00 25.42 H new ATOM 0 HB2 CYS A 18 21.853 12.090 7.062 1.00 50.24 H new ATOM 0 HB3 CYS A 18 23.386 12.925 7.213 1.00 50.24 H new ATOM 0 HG CYS A 18 22.123 11.326 4.488 1.00 40.21 H new