USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 275 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 34 THR OG1 : rot 180:sc= -1.31 USER MOD Set 1.2: A 36 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 33 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 30 SER OG : rot 180:sc= 0.0207 USER MOD Set 3.2: A 32 GLN : amide:sc= 0.0232 X(o=0.044,f=0.17) USER MOD Set 4.1: A 26 ASN : amide:sc= -6.5! C(o=-9.7!,f=-21!) USER MOD Set 4.2: A 28 GLN : amide:sc= -3.19! C(o=-9.7!,f=-10!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN :FLIP amide:sc= -2.18 F(o=-5!,f=-2.2) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 167:sc= -8.98! (180deg=-9.54!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 30:sc= -1 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -113:sc= -0.0228 (180deg=-0.463) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N ALA A 2 4.623 -0.008 -1.811 1.00 1.00 N ATOM 14 CA ALA A 2 6.022 0.367 -1.647 1.00 1.00 C ATOM 15 C ALA A 2 6.511 1.108 -2.882 1.00 1.00 C ATOM 16 O ALA A 2 5.830 1.142 -3.907 1.00 1.00 O ATOM 17 CB ALA A 2 6.873 -0.879 -1.415 1.00 1.00 C ATOM 0 HA ALA A 2 6.113 1.024 -0.782 1.00 1.00 H new ATOM 0 HB1 ALA A 2 7.917 -0.589 -1.294 1.00 1.00 H new ATOM 0 HB2 ALA A 2 6.531 -1.391 -0.515 1.00 1.00 H new ATOM 0 HB3 ALA A 2 6.779 -1.548 -2.270 1.00 1.00 H new ATOM 23 N LYS A 3 7.693 1.701 -2.781 1.00 1.00 N ATOM 24 CA LYS A 3 8.272 2.441 -3.896 1.00 1.00 C ATOM 25 C LYS A 3 9.385 1.625 -4.538 1.00 1.00 C ATOM 26 O LYS A 3 9.689 0.519 -4.093 1.00 1.00 O ATOM 27 CB LYS A 3 8.821 3.778 -3.408 1.00 1.00 C ATOM 28 CG LYS A 3 7.706 4.808 -3.248 1.00 1.00 C ATOM 29 CD LYS A 3 7.069 4.723 -1.865 1.00 1.00 C ATOM 30 CE LYS A 3 7.503 5.891 -0.984 1.00 1.00 C ATOM 31 NZ LYS A 3 6.378 6.842 -0.756 1.00 1.00 N ATOM 0 H LYS A 3 8.270 1.685 -1.940 1.00 1.00 H new ATOM 0 HA LYS A 3 7.495 2.628 -4.638 1.00 1.00 H new ATOM 0 HB2 LYS A 3 9.330 3.639 -2.454 1.00 1.00 H new ATOM 0 HB3 LYS A 3 9.563 4.149 -4.115 1.00 1.00 H new ATOM 0 HG2 LYS A 3 8.107 5.809 -3.405 1.00 1.00 H new ATOM 0 HG3 LYS A 3 6.946 4.646 -4.012 1.00 1.00 H new ATOM 0 HD2 LYS A 3 5.983 4.721 -1.961 1.00 1.00 H new ATOM 0 HD3 LYS A 3 7.349 3.783 -1.390 1.00 1.00 H new ATOM 0 HE2 LYS A 3 7.863 5.514 -0.027 1.00 1.00 H new ATOM 0 HE3 LYS A 3 8.336 6.415 -1.454 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 6.702 7.626 -0.154 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 6.052 7.219 -1.669 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 5.594 6.346 -0.286 1.00 1.00 H new ATOM 45 N LYS A 4 9.988 2.171 -5.585 1.00 1.00 N ATOM 46 CA LYS A 4 11.066 1.484 -6.286 1.00 1.00 C ATOM 47 C LYS A 4 12.268 1.304 -5.365 1.00 1.00 C ATOM 48 O LYS A 4 12.581 2.181 -4.560 1.00 1.00 O ATOM 49 CB LYS A 4 11.475 2.280 -7.522 1.00 1.00 C ATOM 50 CG LYS A 4 10.274 2.560 -8.421 1.00 1.00 C ATOM 51 CD LYS A 4 10.364 1.772 -9.726 1.00 1.00 C ATOM 52 CE LYS A 4 11.369 2.404 -10.685 1.00 1.00 C ATOM 53 NZ LYS A 4 10.684 3.021 -11.856 1.00 1.00 N ATOM 0 H LYS A 4 9.750 3.086 -5.968 1.00 1.00 H new ATOM 0 HA LYS A 4 10.710 0.501 -6.595 1.00 1.00 H new ATOM 0 HB2 LYS A 4 11.931 3.222 -7.217 1.00 1.00 H new ATOM 0 HB3 LYS A 4 12.230 1.727 -8.081 1.00 1.00 H new ATOM 0 HG2 LYS A 4 9.355 2.297 -7.897 1.00 1.00 H new ATOM 0 HG3 LYS A 4 10.222 3.626 -8.640 1.00 1.00 H new ATOM 0 HD2 LYS A 4 10.657 0.744 -9.513 1.00 1.00 H new ATOM 0 HD3 LYS A 4 9.382 1.732 -10.198 1.00 1.00 H new ATOM 0 HE2 LYS A 4 11.950 3.162 -10.159 1.00 1.00 H new ATOM 0 HE3 LYS A 4 12.072 1.646 -11.030 1.00 1.00 H new ATOM 0 HZ1 LYS A 4 11.392 3.442 -12.490 1.00 1.00 H new ATOM 0 HZ2 LYS A 4 10.150 2.291 -12.370 1.00 1.00 H new ATOM 0 HZ3 LYS A 4 10.031 3.760 -11.526 1.00 1.00 H new ATOM 67 N ARG A 5 12.938 0.164 -5.492 1.00 1.00 N ATOM 68 CA ARG A 5 14.111 -0.133 -4.676 1.00 1.00 C ATOM 69 C ARG A 5 13.699 -0.577 -3.277 1.00 1.00 C ATOM 70 O ARG A 5 14.524 -0.629 -2.365 1.00 1.00 O ATOM 71 CB ARG A 5 15.006 1.100 -4.584 1.00 1.00 C ATOM 72 CG ARG A 5 15.102 1.816 -5.929 1.00 1.00 C ATOM 73 CD ARG A 5 14.549 3.236 -5.840 1.00 1.00 C ATOM 74 NE ARG A 5 15.476 4.179 -6.458 1.00 1.00 N ATOM 75 CZ ARG A 5 15.635 4.240 -7.776 1.00 1.00 C ATOM 76 NH1 ARG A 5 14.999 3.385 -8.563 1.00 1.00 N ATOM 77 NH2 ARG A 5 16.433 5.157 -8.308 1.00 1.00 N ATOM 0 H ARG A 5 12.689 -0.571 -6.153 1.00 1.00 H new ATOM 0 HA ARG A 5 14.662 -0.946 -5.149 1.00 1.00 H new ATOM 0 HB2 ARG A 5 14.611 1.784 -3.833 1.00 1.00 H new ATOM 0 HB3 ARG A 5 16.002 0.805 -4.254 1.00 1.00 H new ATOM 0 HG2 ARG A 5 16.142 1.848 -6.253 1.00 1.00 H new ATOM 0 HG3 ARG A 5 14.550 1.255 -6.683 1.00 1.00 H new ATOM 0 HD2 ARG A 5 13.580 3.288 -6.337 1.00 1.00 H new ATOM 0 HD3 ARG A 5 14.387 3.506 -4.796 1.00 1.00 H new ATOM 0 HE ARG A 5 16.016 4.807 -5.863 1.00 1.00 H new ATOM 0 HH11 ARG A 5 14.386 2.678 -8.158 1.00 1.00 H new ATOM 0 HH12 ARG A 5 15.123 3.434 -9.574 1.00 1.00 H new ATOM 0 HH21 ARG A 5 16.925 5.816 -7.705 1.00 1.00 H new ATOM 0 HH22 ARG A 5 16.554 5.203 -9.320 1.00 1.00 H new ATOM 91 N ASN A 6 12.419 -0.894 -3.109 1.00 1.00 N ATOM 92 CA ASN A 6 11.902 -1.331 -1.820 1.00 1.00 C ATOM 93 C ASN A 6 11.847 -2.852 -1.754 1.00 1.00 C ATOM 94 O ASN A 6 11.128 -3.488 -2.520 1.00 1.00 O ATOM 95 CB ASN A 6 10.508 -0.757 -1.606 1.00 1.00 C ATOM 96 CG ASN A 6 10.590 0.736 -1.319 1.00 1.00 C ATOM 97 OD1 ASN A 6 11.054 1.503 -2.299 1.00 1.00 O flip ATOM 98 ND2 ASN A 6 10.239 1.190 -0.230 1.00 1.00 N flip ATOM 0 H ASN A 6 11.721 -0.856 -3.852 1.00 1.00 H new ATOM 0 HA ASN A 6 12.569 -0.972 -1.036 1.00 1.00 H new ATOM 0 HB2 ASN A 6 9.896 -0.931 -2.491 1.00 1.00 H new ATOM 0 HB3 ASN A 6 10.020 -1.268 -0.776 1.00 1.00 H new ATOM 0 HD21 ASN A 6 9.888 0.564 0.495 1.00 1.00 H new ATOM 0 HD22 ASN A 6 10.299 2.193 -0.052 1.00 1.00 H new ATOM 105 N TRP A 7 12.606 -3.431 -0.834 1.00 1.00 N ATOM 106 CA TRP A 7 12.640 -4.880 -0.674 1.00 1.00 C ATOM 107 C TRP A 7 11.231 -5.430 -0.490 1.00 1.00 C ATOM 108 O TRP A 7 10.355 -4.751 0.044 1.00 1.00 O ATOM 109 CB TRP A 7 13.500 -5.251 0.525 1.00 1.00 C ATOM 110 CG TRP A 7 14.958 -5.316 0.186 1.00 1.00 C ATOM 111 CD1 TRP A 7 15.518 -5.783 -0.971 1.00 1.00 C ATOM 112 CD2 TRP A 7 16.050 -4.895 1.023 1.00 1.00 C ATOM 113 NE1 TRP A 7 16.877 -5.668 -0.880 1.00 1.00 N ATOM 114 CE2 TRP A 7 17.236 -5.133 0.319 1.00 1.00 C ATOM 115 CE3 TRP A 7 16.134 -4.341 2.298 1.00 1.00 C ATOM 116 CZ2 TRP A 7 18.480 -4.834 0.851 1.00 1.00 C ATOM 117 CZ3 TRP A 7 17.374 -4.038 2.841 1.00 1.00 C ATOM 118 CH2 TRP A 7 18.539 -4.283 2.123 1.00 1.00 C ATOM 0 H TRP A 7 13.207 -2.921 -0.187 1.00 1.00 H new ATOM 0 HA TRP A 7 13.071 -5.318 -1.574 1.00 1.00 H new ATOM 0 HB2 TRP A 7 13.347 -4.519 1.318 1.00 1.00 H new ATOM 0 HB3 TRP A 7 13.177 -6.216 0.915 1.00 1.00 H new ATOM 0 HD1 TRP A 7 14.976 -6.178 -1.817 1.00 1.00 H new ATOM 0 HE1 TRP A 7 17.532 -5.945 -1.611 1.00 1.00 H new ATOM 0 HE3 TRP A 7 15.234 -4.147 2.864 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 19.382 -5.025 0.289 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 17.435 -3.608 3.830 1.00 1.00 H new ATOM 0 HH2 TRP A 7 19.497 -4.043 2.559 1.00 1.00 H new ATOM 129 N CYS A 8 11.022 -6.666 -0.932 1.00 1.00 N ATOM 130 CA CYS A 8 9.720 -7.313 -0.813 1.00 1.00 C ATOM 131 C CYS A 8 9.632 -8.073 0.505 1.00 1.00 C ATOM 132 O CYS A 8 10.563 -8.781 0.885 1.00 1.00 O ATOM 133 CB CYS A 8 9.507 -8.273 -1.979 1.00 1.00 C ATOM 134 SG CYS A 8 8.476 -7.570 -3.275 1.00 1.00 S ATOM 0 H CYS A 8 11.738 -7.240 -1.376 1.00 1.00 H new ATOM 0 HA CYS A 8 8.944 -6.548 -0.834 1.00 1.00 H new ATOM 0 HB2 CYS A 8 10.474 -8.549 -2.399 1.00 1.00 H new ATOM 0 HB3 CYS A 8 9.046 -9.190 -1.611 1.00 1.00 H new ATOM 209 N CYS A 14 3.188 -3.836 -4.987 1.00 1.00 N ATOM 210 CA CYS A 14 3.918 -2.585 -5.159 1.00 1.00 C ATOM 211 C CYS A 14 3.038 -1.557 -5.852 1.00 1.00 C ATOM 212 O CYS A 14 1.869 -1.817 -6.139 1.00 1.00 O ATOM 213 CB CYS A 14 5.183 -2.820 -5.981 1.00 1.00 C ATOM 214 SG CYS A 14 6.243 -4.089 -5.268 1.00 1.00 S ATOM 0 HA CYS A 14 4.199 -2.209 -4.176 1.00 1.00 H new ATOM 0 HB2 CYS A 14 4.905 -3.110 -6.994 1.00 1.00 H new ATOM 0 HB3 CYS A 14 5.741 -1.887 -6.058 1.00 1.00 H new ATOM 219 N CYS A 15 3.605 -0.388 -6.115 1.00 1.00 N ATOM 220 CA CYS A 15 2.874 0.687 -6.771 1.00 1.00 C ATOM 221 C CYS A 15 3.162 0.674 -8.267 1.00 1.00 C ATOM 222 O CYS A 15 4.197 1.165 -8.718 1.00 1.00 O ATOM 223 CB CYS A 15 3.271 2.025 -6.155 1.00 1.00 C ATOM 224 SG CYS A 15 2.501 2.292 -4.545 1.00 1.00 S ATOM 0 H CYS A 15 4.572 -0.159 -5.883 1.00 1.00 H new ATOM 0 HA CYS A 15 1.803 0.540 -6.627 1.00 1.00 H new ATOM 0 HB2 CYS A 15 4.355 2.066 -6.048 1.00 1.00 H new ATOM 0 HB3 CYS A 15 2.986 2.832 -6.830 1.00 1.00 H new ATOM 0 HG CYS A 15 2.876 3.442 -4.070 1.00 1.00 H new ATOM 229 N CYS A 16 2.243 0.090 -9.032 1.00 1.00 N ATOM 230 CA CYS A 16 2.398 -0.011 -10.478 1.00 1.00 C ATOM 231 C CYS A 16 3.084 1.226 -11.041 1.00 1.00 C ATOM 232 O CYS A 16 2.928 2.331 -10.524 1.00 1.00 O ATOM 233 CB CYS A 16 1.038 -0.217 -11.146 1.00 1.00 C ATOM 234 SG CYS A 16 -0.218 0.943 -10.570 1.00 1.00 S ATOM 0 H CYS A 16 1.382 -0.321 -8.672 1.00 1.00 H new ATOM 0 HA CYS A 16 3.028 -0.874 -10.692 1.00 1.00 H new ATOM 0 HB2 CYS A 16 1.151 -0.114 -12.225 1.00 1.00 H new ATOM 0 HB3 CYS A 16 0.698 -1.235 -10.957 1.00 1.00 H new ATOM 239 N PRO A 17 3.862 1.040 -12.118 1.00 1.00 N ATOM 240 CA PRO A 17 4.053 -0.278 -12.736 1.00 1.00 C ATOM 241 C PRO A 17 5.014 -1.144 -11.931 1.00 1.00 C ATOM 242 O PRO A 17 5.360 -2.253 -12.340 1.00 1.00 O ATOM 243 CB PRO A 17 4.630 0.039 -14.107 1.00 1.00 C ATOM 244 CG PRO A 17 5.287 1.375 -13.968 1.00 1.00 C ATOM 245 CD PRO A 17 4.615 2.092 -12.817 1.00 1.00 C ATOM 0 HA PRO A 17 3.124 -0.846 -12.786 1.00 1.00 H new ATOM 0 HB2 PRO A 17 5.348 -0.721 -14.415 1.00 1.00 H new ATOM 0 HB3 PRO A 17 3.847 0.064 -14.865 1.00 1.00 H new ATOM 0 HG2 PRO A 17 6.354 1.260 -13.778 1.00 1.00 H new ATOM 0 HG3 PRO A 17 5.187 1.950 -14.889 1.00 1.00 H new ATOM 0 HD2 PRO A 17 5.347 2.560 -12.159 1.00 1.00 H new ATOM 0 HD3 PRO A 17 3.955 2.883 -13.173 1.00 1.00 H new ATOM 253 N MET A 18 5.442 -0.627 -10.784 1.00 1.00 N ATOM 254 CA MET A 18 6.362 -1.340 -9.914 1.00 1.00 C ATOM 255 C MET A 18 5.755 -2.660 -9.461 1.00 1.00 C ATOM 256 O MET A 18 4.606 -2.708 -9.020 1.00 1.00 O ATOM 257 CB MET A 18 6.685 -0.474 -8.704 1.00 1.00 C ATOM 258 CG MET A 18 7.494 0.756 -9.104 1.00 1.00 C ATOM 259 SD MET A 18 6.893 2.256 -8.311 1.00 1.00 S ATOM 260 CE MET A 18 6.687 1.686 -6.617 1.00 1.00 C ATOM 0 H MET A 18 5.162 0.290 -10.436 1.00 1.00 H new ATOM 0 HA MET A 18 7.278 -1.554 -10.465 1.00 1.00 H new ATOM 0 HB2 MET A 18 5.760 -0.162 -8.220 1.00 1.00 H new ATOM 0 HB3 MET A 18 7.245 -1.059 -7.974 1.00 1.00 H new ATOM 0 HG2 MET A 18 8.540 0.602 -8.839 1.00 1.00 H new ATOM 0 HG3 MET A 18 7.454 0.879 -10.186 1.00 1.00 H new ATOM 0 HE1 MET A 18 6.545 2.544 -5.959 1.00 1.00 H new ATOM 0 HE2 MET A 18 5.816 1.033 -6.556 1.00 1.00 H new ATOM 0 HE3 MET A 18 7.575 1.135 -6.308 1.00 1.00 H new ATOM 270 N LYS A 19 6.535 -3.730 -9.567 1.00 1.00 N ATOM 271 CA LYS A 19 6.079 -5.054 -9.163 1.00 1.00 C ATOM 272 C LYS A 19 7.217 -5.822 -8.509 1.00 1.00 C ATOM 273 O LYS A 19 8.382 -5.650 -8.867 1.00 1.00 O ATOM 274 CB LYS A 19 5.562 -5.825 -10.374 1.00 1.00 C ATOM 275 CG LYS A 19 4.849 -7.105 -9.948 1.00 1.00 C ATOM 276 CD LYS A 19 5.196 -8.266 -10.876 1.00 1.00 C ATOM 277 CE LYS A 19 3.973 -8.727 -11.663 1.00 1.00 C ATOM 278 NZ LYS A 19 3.253 -9.821 -10.953 1.00 1.00 N ATOM 0 H LYS A 19 7.488 -3.706 -9.930 1.00 1.00 H new ATOM 0 HA LYS A 19 5.268 -4.940 -8.444 1.00 1.00 H new ATOM 0 HB2 LYS A 19 4.878 -5.196 -10.944 1.00 1.00 H new ATOM 0 HB3 LYS A 19 6.394 -6.071 -11.034 1.00 1.00 H new ATOM 0 HG2 LYS A 19 5.129 -7.357 -8.925 1.00 1.00 H new ATOM 0 HG3 LYS A 19 3.771 -6.942 -9.952 1.00 1.00 H new ATOM 0 HD2 LYS A 19 5.982 -7.961 -11.566 1.00 1.00 H new ATOM 0 HD3 LYS A 19 5.590 -9.097 -10.291 1.00 1.00 H new ATOM 0 HE2 LYS A 19 3.298 -7.885 -11.817 1.00 1.00 H new ATOM 0 HE3 LYS A 19 4.282 -9.072 -12.650 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 2.427 -10.113 -11.513 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 3.891 -10.633 -10.828 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 2.938 -9.482 -10.022 1.00 1.00 H new ATOM 292 N CYS A 20 6.876 -6.666 -7.542 1.00 1.00 N ATOM 293 CA CYS A 20 7.872 -7.458 -6.835 1.00 1.00 C ATOM 294 C CYS A 20 8.727 -8.241 -7.826 1.00 1.00 C ATOM 295 O CYS A 20 8.303 -9.272 -8.350 1.00 1.00 O ATOM 296 CB CYS A 20 7.184 -8.416 -5.867 1.00 1.00 C ATOM 297 SG CYS A 20 8.315 -9.063 -4.627 1.00 1.00 S ATOM 0 H CYS A 20 5.917 -6.819 -7.230 1.00 1.00 H new ATOM 0 HA CYS A 20 8.519 -6.786 -6.271 1.00 1.00 H new ATOM 0 HB2 CYS A 20 6.362 -7.900 -5.371 1.00 1.00 H new ATOM 0 HB3 CYS A 20 6.749 -9.244 -6.427 1.00 1.00 H new ATOM 302 N VAL A 21 9.931 -7.741 -8.082 1.00 1.00 N ATOM 303 CA VAL A 21 10.854 -8.383 -9.014 1.00 1.00 C ATOM 304 C VAL A 21 11.970 -9.095 -8.257 1.00 1.00 C ATOM 305 O VAL A 21 12.166 -8.871 -7.063 1.00 1.00 O ATOM 306 CB VAL A 21 11.443 -7.337 -9.956 1.00 1.00 C ATOM 307 CG1 VAL A 21 12.491 -7.962 -10.871 1.00 1.00 C ATOM 308 CG2 VAL A 21 10.337 -6.683 -10.782 1.00 1.00 C ATOM 0 H VAL A 21 10.293 -6.888 -7.655 1.00 1.00 H new ATOM 0 HA VAL A 21 10.307 -9.124 -9.597 1.00 1.00 H new ATOM 0 HB VAL A 21 11.930 -6.570 -9.354 1.00 1.00 H new ATOM 0 HG11 VAL A 21 12.897 -7.198 -11.534 1.00 1.00 H new ATOM 0 HG12 VAL A 21 13.295 -8.384 -10.268 1.00 1.00 H new ATOM 0 HG13 VAL A 21 12.031 -8.751 -11.466 1.00 1.00 H new ATOM 0 HG21 VAL A 21 10.773 -5.939 -11.449 1.00 1.00 H new ATOM 0 HG22 VAL A 21 9.825 -7.444 -11.371 1.00 1.00 H new ATOM 0 HG23 VAL A 21 9.623 -6.199 -10.116 1.00 1.00 H new ATOM 318 N TYR A 22 12.696 -9.957 -8.964 1.00 1.00 N ATOM 319 CA TYR A 22 13.795 -10.714 -8.371 1.00 1.00 C ATOM 320 C TYR A 22 15.132 -10.165 -8.853 1.00 1.00 C ATOM 321 O TYR A 22 15.250 -9.704 -9.988 1.00 1.00 O ATOM 322 CB TYR A 22 13.671 -12.183 -8.761 1.00 1.00 C ATOM 323 CG TYR A 22 14.436 -13.104 -7.845 1.00 1.00 C ATOM 324 CD1 TYR A 22 15.818 -13.059 -7.811 1.00 1.00 C ATOM 325 CD2 TYR A 22 13.754 -13.998 -7.038 1.00 1.00 C ATOM 326 CE1 TYR A 22 16.518 -13.908 -6.969 1.00 1.00 C ATOM 327 CE2 TYR A 22 14.454 -14.845 -6.197 1.00 1.00 C ATOM 328 CZ TYR A 22 15.833 -14.797 -6.167 1.00 1.00 C ATOM 329 OH TYR A 22 16.529 -15.640 -5.331 1.00 1.00 O ATOM 0 H TYR A 22 12.542 -10.149 -9.954 1.00 1.00 H new ATOM 0 HA TYR A 22 13.747 -10.620 -7.286 1.00 1.00 H new ATOM 0 HB2 TYR A 22 12.619 -12.467 -8.756 1.00 1.00 H new ATOM 0 HB3 TYR A 22 14.031 -12.314 -9.781 1.00 1.00 H new ATOM 0 HD1 TYR A 22 16.351 -12.362 -8.441 1.00 1.00 H new ATOM 0 HD2 TYR A 22 12.675 -14.035 -7.065 1.00 1.00 H new ATOM 0 HE1 TYR A 22 17.597 -13.874 -6.941 1.00 1.00 H new ATOM 0 HE2 TYR A 22 13.923 -15.542 -5.566 1.00 1.00 H new ATOM 0 HH TYR A 22 17.366 -15.210 -5.056 1.00 1.00 H new ATOM 339 N ALA A 23 16.142 -10.220 -7.990 1.00 1.00 N ATOM 340 CA ALA A 23 17.471 -9.731 -8.339 1.00 1.00 C ATOM 341 C ALA A 23 18.433 -10.908 -8.521 1.00 1.00 C ATOM 342 O ALA A 23 18.295 -11.681 -9.468 1.00 1.00 O ATOM 343 CB ALA A 23 17.978 -8.777 -7.258 1.00 1.00 C ATOM 0 H ALA A 23 16.065 -10.598 -7.046 1.00 1.00 H new ATOM 0 HA ALA A 23 17.415 -9.185 -9.281 1.00 1.00 H new ATOM 0 HB1 ALA A 23 18.971 -8.417 -7.527 1.00 1.00 H new ATOM 0 HB2 ALA A 23 17.296 -7.931 -7.171 1.00 1.00 H new ATOM 0 HB3 ALA A 23 18.029 -9.302 -6.304 1.00 1.00 H new ATOM 349 N TRP A 24 19.397 -11.050 -7.613 1.00 1.00 N ATOM 350 CA TRP A 24 20.360 -12.143 -7.686 1.00 1.00 C ATOM 351 C TRP A 24 20.830 -12.511 -6.286 1.00 1.00 C ATOM 352 O TRP A 24 20.472 -13.563 -5.758 1.00 1.00 O ATOM 353 CB TRP A 24 21.552 -11.746 -8.555 1.00 1.00 C ATOM 354 CG TRP A 24 21.726 -10.262 -8.671 1.00 1.00 C ATOM 355 CD1 TRP A 24 20.874 -9.377 -9.275 1.00 1.00 C ATOM 356 CD2 TRP A 24 22.834 -9.483 -8.176 1.00 1.00 C ATOM 357 NE1 TRP A 24 21.399 -8.118 -9.167 1.00 1.00 N ATOM 358 CE2 TRP A 24 22.588 -8.145 -8.506 1.00 1.00 C ATOM 359 CE3 TRP A 24 24.006 -9.790 -7.484 1.00 1.00 C ATOM 360 CZ2 TRP A 24 23.468 -7.130 -8.169 1.00 1.00 C ATOM 361 CZ3 TRP A 24 24.892 -8.779 -7.142 1.00 1.00 C ATOM 362 CH2 TRP A 24 24.626 -7.459 -7.483 1.00 1.00 C ATOM 0 H TRP A 24 19.530 -10.422 -6.820 1.00 1.00 H new ATOM 0 HA TRP A 24 19.876 -13.009 -8.138 1.00 1.00 H new ATOM 0 HB2 TRP A 24 22.460 -12.181 -8.137 1.00 1.00 H new ATOM 0 HB3 TRP A 24 21.425 -12.170 -9.551 1.00 1.00 H new ATOM 0 HD1 TRP A 24 19.941 -9.631 -9.757 1.00 1.00 H new ATOM 0 HE1 TRP A 24 20.959 -7.274 -9.532 1.00 1.00 H new ATOM 0 HE3 TRP A 24 24.223 -10.813 -7.215 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 23.256 -6.105 -8.435 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 25.798 -9.021 -6.605 1.00 1.00 H new ATOM 0 HH2 TRP A 24 25.327 -6.683 -7.211 1.00 1.00 H new ATOM 373 N TYR A 25 21.625 -11.634 -5.687 1.00 1.00 N ATOM 374 CA TYR A 25 22.138 -11.856 -4.348 1.00 1.00 C ATOM 375 C TYR A 25 21.141 -11.351 -3.308 1.00 1.00 C ATOM 376 O TYR A 25 21.474 -11.213 -2.131 1.00 1.00 O ATOM 377 CB TYR A 25 23.482 -11.152 -4.189 1.00 1.00 C ATOM 378 CG TYR A 25 23.360 -9.706 -3.767 1.00 1.00 C ATOM 379 CD1 TYR A 25 22.961 -8.746 -4.682 1.00 1.00 C ATOM 380 CD2 TYR A 25 23.659 -9.336 -2.467 1.00 1.00 C ATOM 381 CE1 TYR A 25 22.861 -7.420 -4.297 1.00 1.00 C ATOM 382 CE2 TYR A 25 23.555 -8.010 -2.083 1.00 1.00 C ATOM 383 CZ TYR A 25 23.157 -7.058 -2.999 1.00 1.00 C ATOM 384 OH TYR A 25 23.058 -5.740 -2.616 1.00 1.00 O ATOM 0 H TYR A 25 21.928 -10.758 -6.113 1.00 1.00 H new ATOM 0 HA TYR A 25 22.280 -12.925 -4.193 1.00 1.00 H new ATOM 0 HB2 TYR A 25 24.079 -11.688 -3.451 1.00 1.00 H new ATOM 0 HB3 TYR A 25 24.023 -11.202 -5.134 1.00 1.00 H new ATOM 0 HD1 TYR A 25 22.728 -9.032 -5.697 1.00 1.00 H new ATOM 0 HD2 TYR A 25 23.973 -10.082 -1.752 1.00 1.00 H new ATOM 0 HE1 TYR A 25 22.552 -6.671 -5.011 1.00 1.00 H new ATOM 0 HE2 TYR A 25 23.785 -7.721 -1.068 1.00 1.00 H new ATOM 0 HH TYR A 25 23.300 -5.655 -1.670 1.00 1.00 H new ATOM 394 N ASN A 26 19.915 -11.084 -3.753 1.00 1.00 N ATOM 395 CA ASN A 26 18.861 -10.598 -2.870 1.00 1.00 C ATOM 396 C ASN A 26 17.527 -11.223 -3.254 1.00 1.00 C ATOM 397 O ASN A 26 16.720 -10.601 -3.944 1.00 1.00 O ATOM 398 CB ASN A 26 18.756 -9.080 -2.964 1.00 1.00 C ATOM 399 CG ASN A 26 19.513 -8.425 -1.817 1.00 1.00 C ATOM 400 OD1 ASN A 26 18.992 -8.291 -0.710 1.00 1.00 O ATOM 401 ND2 ASN A 26 20.744 -8.014 -2.084 1.00 1.00 N ATOM 0 H ASN A 26 19.628 -11.197 -4.725 1.00 1.00 H new ATOM 0 HA ASN A 26 19.109 -10.879 -1.846 1.00 1.00 H new ATOM 0 HB2 ASN A 26 19.161 -8.739 -3.917 1.00 1.00 H new ATOM 0 HB3 ASN A 26 17.709 -8.779 -2.936 1.00 1.00 H new ATOM 0 HD21 ASN A 26 21.301 -7.565 -1.357 1.00 1.00 H new ATOM 0 HD22 ASN A 26 21.135 -8.146 -3.017 1.00 1.00 H new ATOM 408 N GLU A 27 17.299 -12.454 -2.811 1.00 1.00 N ATOM 409 CA GLU A 27 16.057 -13.152 -3.119 1.00 1.00 C ATOM 410 C GLU A 27 14.868 -12.380 -2.566 1.00 1.00 C ATOM 411 O GLU A 27 13.727 -12.609 -2.968 1.00 1.00 O ATOM 412 CB GLU A 27 16.081 -14.559 -2.534 1.00 1.00 C ATOM 413 CG GLU A 27 14.808 -15.319 -2.896 1.00 1.00 C ATOM 414 CD GLU A 27 14.692 -16.584 -2.057 1.00 1.00 C ATOM 415 OE1 GLU A 27 15.019 -16.533 -0.853 1.00 1.00 O ATOM 416 OE2 GLU A 27 14.273 -17.626 -2.605 1.00 1.00 O ATOM 0 H GLU A 27 17.955 -12.987 -2.240 1.00 1.00 H new ATOM 0 HA GLU A 27 15.959 -13.223 -4.202 1.00 1.00 H new ATOM 0 HB2 GLU A 27 16.951 -15.099 -2.909 1.00 1.00 H new ATOM 0 HB3 GLU A 27 16.182 -14.505 -1.450 1.00 1.00 H new ATOM 0 HG2 GLU A 27 13.938 -14.684 -2.731 1.00 1.00 H new ATOM 0 HG3 GLU A 27 14.819 -15.576 -3.955 1.00 1.00 H new ATOM 423 N GLN A 28 15.141 -11.460 -1.647 1.00 1.00 N ATOM 424 CA GLN A 28 14.092 -10.649 -1.042 1.00 1.00 C ATOM 425 C GLN A 28 13.403 -9.799 -2.104 1.00 1.00 C ATOM 426 O GLN A 28 12.348 -9.219 -1.857 1.00 1.00 O ATOM 427 CB GLN A 28 14.683 -9.754 0.043 1.00 1.00 C ATOM 428 CG GLN A 28 16.003 -9.130 -0.403 1.00 1.00 C ATOM 429 CD GLN A 28 17.125 -9.534 0.543 1.00 1.00 C ATOM 430 OE1 GLN A 28 17.647 -10.647 0.464 1.00 1.00 O ATOM 431 NE2 GLN A 28 17.498 -8.630 1.442 1.00 1.00 N ATOM 0 H GLN A 28 16.080 -11.258 -1.305 1.00 1.00 H new ATOM 0 HA GLN A 28 13.353 -11.311 -0.591 1.00 1.00 H new ATOM 0 HB2 GLN A 28 13.973 -8.966 0.292 1.00 1.00 H new ATOM 0 HB3 GLN A 28 14.843 -10.337 0.950 1.00 1.00 H new ATOM 0 HG2 GLN A 28 16.240 -9.451 -1.417 1.00 1.00 H new ATOM 0 HG3 GLN A 28 15.910 -8.044 -0.426 1.00 1.00 H new ATOM 0 HE21 GLN A 28 17.038 -7.720 1.472 1.00 1.00 H new ATOM 0 HE22 GLN A 28 18.245 -8.846 2.103 1.00 1.00 H new ATOM 440 N GLY A 29 14.005 -9.732 -3.289 1.00 1.00 N ATOM 441 CA GLY A 29 13.448 -8.958 -4.394 1.00 1.00 C ATOM 442 C GLY A 29 13.060 -7.561 -3.936 1.00 1.00 C ATOM 443 O GLY A 29 13.203 -7.218 -2.763 1.00 1.00 O ATOM 0 H GLY A 29 14.881 -10.206 -3.508 1.00 1.00 H new ATOM 0 HA2 GLY A 29 14.178 -8.891 -5.201 1.00 1.00 H new ATOM 0 HA3 GLY A 29 12.574 -9.469 -4.797 1.00 1.00 H new ATOM 447 N SER A 30 12.566 -6.756 -4.872 1.00 1.00 N ATOM 448 CA SER A 30 12.151 -5.392 -4.567 1.00 1.00 C ATOM 449 C SER A 30 11.186 -4.878 -5.625 1.00 1.00 C ATOM 450 O SER A 30 11.091 -5.433 -6.718 1.00 1.00 O ATOM 451 CB SER A 30 13.367 -4.477 -4.489 1.00 1.00 C ATOM 452 OG SER A 30 14.305 -4.814 -5.501 1.00 1.00 O ATOM 0 H SER A 30 12.444 -7.025 -5.848 1.00 1.00 H new ATOM 0 HA SER A 30 11.644 -5.395 -3.602 1.00 1.00 H new ATOM 0 HB2 SER A 30 13.057 -3.438 -4.603 1.00 1.00 H new ATOM 0 HB3 SER A 30 13.834 -4.564 -3.508 1.00 1.00 H new ATOM 0 HG SER A 30 15.080 -4.217 -5.440 1.00 1.00 H new ATOM 458 N CYS A 31 10.473 -3.812 -5.290 1.00 1.00 N ATOM 459 CA CYS A 31 9.508 -3.211 -6.197 1.00 1.00 C ATOM 460 C CYS A 31 10.225 -2.479 -7.326 1.00 1.00 C ATOM 461 O CYS A 31 10.946 -1.511 -7.089 1.00 1.00 O ATOM 462 CB CYS A 31 8.628 -2.234 -5.428 1.00 1.00 C ATOM 463 SG CYS A 31 7.604 -3.052 -4.193 1.00 1.00 S ATOM 0 H CYS A 31 10.547 -3.342 -4.387 1.00 1.00 H new ATOM 0 HA CYS A 31 8.890 -3.998 -6.628 1.00 1.00 H new ATOM 0 HB2 CYS A 31 9.258 -1.491 -4.939 1.00 1.00 H new ATOM 0 HB3 CYS A 31 7.988 -1.698 -6.129 1.00 1.00 H new ATOM 468 N GLN A 32 10.017 -2.942 -8.553 1.00 1.00 N ATOM 469 CA GLN A 32 10.639 -2.324 -9.718 1.00 1.00 C ATOM 470 C GLN A 32 9.760 -2.508 -10.946 1.00 1.00 C ATOM 471 O GLN A 32 9.245 -3.599 -11.194 1.00 1.00 O ATOM 472 CB GLN A 32 12.017 -2.932 -9.963 1.00 1.00 C ATOM 473 CG GLN A 32 13.064 -2.324 -9.033 1.00 1.00 C ATOM 474 CD GLN A 32 14.416 -2.992 -9.248 1.00 1.00 C ATOM 475 OE1 GLN A 32 15.189 -2.586 -10.115 1.00 1.00 O ATOM 476 NE2 GLN A 32 14.701 -4.018 -8.455 1.00 1.00 N ATOM 0 H GLN A 32 9.423 -3.743 -8.767 1.00 1.00 H new ATOM 0 HA GLN A 32 10.754 -1.257 -9.527 1.00 1.00 H new ATOM 0 HB2 GLN A 32 11.974 -4.010 -9.810 1.00 1.00 H new ATOM 0 HB3 GLN A 32 12.310 -2.769 -11.000 1.00 1.00 H new ATOM 0 HG2 GLN A 32 13.147 -1.253 -9.218 1.00 1.00 H new ATOM 0 HG3 GLN A 32 12.752 -2.445 -7.996 1.00 1.00 H new ATOM 0 HE21 GLN A 32 14.029 -4.320 -7.750 1.00 1.00 H new ATOM 0 HE22 GLN A 32 15.592 -4.505 -8.551 1.00 1.00 H new ATOM 485 N SER A 33 9.590 -1.438 -11.715 1.00 1.00 N ATOM 486 CA SER A 33 8.774 -1.484 -12.919 1.00 1.00 C ATOM 487 C SER A 33 9.160 -2.692 -13.763 1.00 1.00 C ATOM 488 O SER A 33 10.264 -3.220 -13.636 1.00 1.00 O ATOM 489 CB SER A 33 8.967 -0.203 -13.719 1.00 1.00 C ATOM 490 OG SER A 33 10.349 0.029 -13.956 1.00 1.00 O ATOM 0 H SER A 33 10.008 -0.527 -11.524 1.00 1.00 H new ATOM 0 HA SER A 33 7.725 -1.573 -12.638 1.00 1.00 H new ATOM 0 HB2 SER A 33 8.436 -0.276 -14.668 1.00 1.00 H new ATOM 0 HB3 SER A 33 8.538 0.640 -13.177 1.00 1.00 H new ATOM 0 HG SER A 33 10.458 0.855 -14.473 1.00 1.00 H new ATOM 496 N THR A 34 8.247 -3.128 -14.623 1.00 1.00 N ATOM 497 CA THR A 34 8.495 -4.275 -15.481 1.00 1.00 C ATOM 498 C THR A 34 7.854 -4.069 -16.844 1.00 1.00 C ATOM 499 O THR A 34 6.854 -3.363 -16.972 1.00 1.00 O ATOM 500 CB THR A 34 7.942 -5.539 -14.829 1.00 1.00 C ATOM 501 OG1 THR A 34 6.596 -5.328 -14.434 1.00 1.00 O ATOM 502 CG2 THR A 34 8.784 -5.941 -13.621 1.00 1.00 C ATOM 0 H THR A 34 7.328 -2.702 -14.743 1.00 1.00 H new ATOM 0 HA THR A 34 9.571 -4.383 -15.617 1.00 1.00 H new ATOM 0 HB THR A 34 7.982 -6.349 -15.558 1.00 1.00 H new ATOM 0 HG1 THR A 34 6.246 -6.143 -14.018 1.00 1.00 H new ATOM 0 HG21 THR A 34 8.370 -6.844 -13.173 1.00 1.00 H new ATOM 0 HG22 THR A 34 9.809 -6.131 -13.939 1.00 1.00 H new ATOM 0 HG23 THR A 34 8.775 -5.135 -12.887 1.00 1.00 H new ATOM 510 N ILE A 35 8.437 -4.694 -17.860 1.00 1.00 N ATOM 511 CA ILE A 35 7.927 -4.588 -19.218 1.00 1.00 C ATOM 512 C ILE A 35 6.504 -5.114 -19.289 1.00 1.00 C ATOM 513 O ILE A 35 5.653 -4.541 -19.968 1.00 1.00 O ATOM 514 CB ILE A 35 8.826 -5.368 -20.162 1.00 1.00 C ATOM 515 CG1 ILE A 35 10.182 -4.685 -20.263 1.00 1.00 C ATOM 516 CG2 ILE A 35 8.185 -5.490 -21.539 1.00 1.00 C ATOM 517 CD1 ILE A 35 10.047 -3.298 -20.881 1.00 1.00 C ATOM 0 H ILE A 35 9.266 -5.281 -17.767 1.00 1.00 H new ATOM 0 HA ILE A 35 7.921 -3.540 -19.516 1.00 1.00 H new ATOM 0 HB ILE A 35 8.964 -6.374 -19.765 1.00 1.00 H new ATOM 0 HG12 ILE A 35 10.628 -4.604 -19.272 1.00 1.00 H new ATOM 0 HG13 ILE A 35 10.856 -5.293 -20.867 1.00 1.00 H new ATOM 0 HG21 ILE A 35 8.845 -6.052 -22.199 1.00 1.00 H new ATOM 0 HG22 ILE A 35 7.231 -6.010 -21.451 1.00 1.00 H new ATOM 0 HG23 ILE A 35 8.019 -4.495 -21.953 1.00 1.00 H new ATOM 0 HD11 ILE A 35 11.029 -2.830 -20.943 1.00 1.00 H new ATOM 0 HD12 ILE A 35 9.623 -3.385 -21.881 1.00 1.00 H new ATOM 0 HD13 ILE A 35 9.392 -2.686 -20.261 1.00 1.00 H new ATOM 529 N SER A 36 6.244 -6.204 -18.574 1.00 1.00 N ATOM 530 CA SER A 36 4.915 -6.796 -18.548 1.00 1.00 C ATOM 531 C SER A 36 3.943 -5.818 -17.904 1.00 1.00 C ATOM 532 O SER A 36 2.750 -5.812 -18.213 1.00 1.00 O ATOM 533 CB SER A 36 4.945 -8.101 -17.761 1.00 1.00 C ATOM 534 OG SER A 36 4.906 -7.838 -16.366 1.00 1.00 O ATOM 0 H SER A 36 6.936 -6.693 -18.006 1.00 1.00 H new ATOM 0 HA SER A 36 4.590 -7.010 -19.566 1.00 1.00 H new ATOM 0 HB2 SER A 36 4.096 -8.724 -18.044 1.00 1.00 H new ATOM 0 HB3 SER A 36 5.847 -8.661 -18.007 1.00 1.00 H new ATOM 0 HG SER A 36 4.924 -8.685 -15.873 1.00 1.00 H new ATOM 540 N ALA A 37 4.471 -4.982 -17.016 1.00 1.00 N ATOM 541 CA ALA A 37 3.665 -3.983 -16.327 1.00 1.00 C ATOM 542 C ALA A 37 3.151 -2.953 -17.321 1.00 1.00 C ATOM 543 O ALA A 37 2.231 -2.193 -17.023 1.00 1.00 O ATOM 544 CB ALA A 37 4.496 -3.297 -15.247 1.00 1.00 C ATOM 0 H ALA A 37 5.457 -4.978 -16.757 1.00 1.00 H new ATOM 0 HA ALA A 37 2.814 -4.477 -15.858 1.00 1.00 H new ATOM 0 HB1 ALA A 37 3.886 -2.552 -14.737 1.00 1.00 H new ATOM 0 HB2 ALA A 37 4.840 -4.039 -14.527 1.00 1.00 H new ATOM 0 HB3 ALA A 37 5.357 -2.809 -15.705 1.00 1.00 H new ATOM 550 N LEU A 38 3.751 -2.938 -18.508 1.00 1.00 N ATOM 551 CA LEU A 38 3.355 -2.012 -19.556 1.00 1.00 C ATOM 552 C LEU A 38 1.914 -2.279 -19.964 1.00 1.00 C ATOM 553 O LEU A 38 1.161 -1.354 -20.268 1.00 1.00 O ATOM 554 CB LEU A 38 4.280 -2.170 -20.757 1.00 1.00 C ATOM 555 CG LEU A 38 5.707 -1.750 -20.415 1.00 1.00 C ATOM 556 CD1 LEU A 38 6.627 -1.941 -21.616 1.00 1.00 C ATOM 557 CD2 LEU A 38 5.737 -0.298 -19.946 1.00 1.00 C ATOM 0 H LEU A 38 4.516 -3.561 -18.765 1.00 1.00 H new ATOM 0 HA LEU A 38 3.431 -0.991 -19.182 1.00 1.00 H new ATOM 0 HB2 LEU A 38 4.274 -3.208 -21.090 1.00 1.00 H new ATOM 0 HB3 LEU A 38 3.910 -1.567 -21.586 1.00 1.00 H new ATOM 0 HG LEU A 38 6.066 -2.384 -19.604 1.00 1.00 H new ATOM 0 HD11 LEU A 38 7.639 -1.636 -21.351 1.00 1.00 H new ATOM 0 HD12 LEU A 38 6.630 -2.991 -21.909 1.00 1.00 H new ATOM 0 HD13 LEU A 38 6.271 -1.333 -22.448 1.00 1.00 H new ATOM 0 HD21 LEU A 38 6.762 -0.014 -19.706 1.00 1.00 H new ATOM 0 HD22 LEU A 38 5.357 0.348 -20.738 1.00 1.00 H new ATOM 0 HD23 LEU A 38 5.113 -0.189 -19.059 1.00 1.00 H new ATOM 569 N TRP A 39 1.533 -3.553 -19.955 1.00 1.00 N ATOM 570 CA TRP A 39 0.177 -3.948 -20.311 1.00 1.00 C ATOM 571 C TRP A 39 -0.805 -3.352 -19.313 1.00 1.00 C ATOM 572 O TRP A 39 -1.989 -3.186 -19.608 1.00 1.00 O ATOM 573 CB TRP A 39 0.062 -5.469 -20.319 1.00 1.00 C ATOM 574 CG TRP A 39 1.331 -6.141 -20.748 1.00 1.00 C ATOM 575 CD1 TRP A 39 1.762 -7.389 -20.390 1.00 1.00 C ATOM 576 CD2 TRP A 39 2.343 -5.598 -21.623 1.00 1.00 C ATOM 577 NE1 TRP A 39 2.966 -7.628 -20.991 1.00 1.00 N ATOM 578 CE2 TRP A 39 3.349 -6.564 -21.747 1.00 1.00 C ATOM 579 CE3 TRP A 39 2.493 -4.392 -22.309 1.00 1.00 C ATOM 580 CZ2 TRP A 39 4.477 -6.356 -22.524 1.00 1.00 C ATOM 581 CZ3 TRP A 39 3.619 -4.177 -23.090 1.00 1.00 C ATOM 582 CH2 TRP A 39 4.603 -5.151 -23.196 1.00 1.00 C ATOM 0 H TRP A 39 2.146 -4.329 -19.705 1.00 1.00 H new ATOM 0 HA TRP A 39 -0.057 -3.576 -21.308 1.00 1.00 H new ATOM 0 HB2 TRP A 39 -0.208 -5.814 -19.321 1.00 1.00 H new ATOM 0 HB3 TRP A 39 -0.746 -5.765 -20.988 1.00 1.00 H new ATOM 0 HD1 TRP A 39 1.237 -8.073 -19.739 1.00 1.00 H new ATOM 0 HE1 TRP A 39 3.505 -8.488 -20.887 1.00 1.00 H new ATOM 0 HE3 TRP A 39 1.734 -3.628 -22.232 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 5.240 -7.116 -22.604 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 3.731 -3.243 -23.621 1.00 1.00 H new ATOM 0 HH2 TRP A 39 5.474 -4.968 -23.808 1.00 1.00 H new ATOM 593 N LYS A 40 -0.294 -3.023 -18.132 1.00 1.00 N ATOM 594 CA LYS A 40 -1.104 -2.433 -17.074 1.00 1.00 C ATOM 595 C LYS A 40 -0.530 -1.079 -16.681 1.00 1.00 C ATOM 596 O LYS A 40 -0.506 -0.720 -15.504 1.00 1.00 O ATOM 597 CB LYS A 40 -1.130 -3.359 -15.861 1.00 1.00 C ATOM 598 CG LYS A 40 0.272 -3.849 -15.513 1.00 1.00 C ATOM 599 CD LYS A 40 0.230 -4.956 -14.463 1.00 1.00 C ATOM 600 CE LYS A 40 0.892 -4.508 -13.162 1.00 1.00 C ATOM 601 NZ LYS A 40 2.290 -5.016 -13.065 1.00 1.00 N ATOM 0 H LYS A 40 0.686 -3.157 -17.883 1.00 1.00 H new ATOM 0 HA LYS A 40 -2.123 -2.297 -17.438 1.00 1.00 H new ATOM 0 HB2 LYS A 40 -1.557 -2.833 -15.007 1.00 1.00 H new ATOM 0 HB3 LYS A 40 -1.776 -4.213 -16.065 1.00 1.00 H new ATOM 0 HG2 LYS A 40 0.764 -4.218 -16.413 1.00 1.00 H new ATOM 0 HG3 LYS A 40 0.869 -3.016 -15.142 1.00 1.00 H new ATOM 0 HD2 LYS A 40 -0.805 -5.238 -14.269 1.00 1.00 H new ATOM 0 HD3 LYS A 40 0.736 -5.843 -14.845 1.00 1.00 H new ATOM 0 HE2 LYS A 40 0.893 -3.419 -13.108 1.00 1.00 H new ATOM 0 HE3 LYS A 40 0.312 -4.869 -12.313 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 2.355 -5.709 -12.293 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 2.557 -5.470 -13.961 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 2.935 -4.223 -12.873 1.00 1.00 H new ATOM 615 N LYS A 41 -0.060 -0.336 -17.680 1.00 1.00 N ATOM 616 CA LYS A 41 0.527 0.983 -17.458 1.00 1.00 C ATOM 617 C LYS A 41 -0.159 1.687 -16.294 1.00 1.00 C ATOM 618 O LYS A 41 -1.318 2.092 -16.397 1.00 1.00 O ATOM 619 CB LYS A 41 0.403 1.827 -18.723 1.00 1.00 C ATOM 620 CG LYS A 41 1.584 2.783 -18.869 1.00 1.00 C ATOM 621 CD LYS A 41 2.883 2.022 -19.122 1.00 1.00 C ATOM 622 CE LYS A 41 3.979 2.465 -18.157 1.00 1.00 C ATOM 623 NZ LYS A 41 4.616 3.734 -18.609 1.00 1.00 N ATOM 0 H LYS A 41 -0.075 -0.627 -18.657 1.00 1.00 H new ATOM 0 HA LYS A 41 1.581 0.856 -17.213 1.00 1.00 H new ATOM 0 HB2 LYS A 41 0.351 1.174 -19.595 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -0.527 2.395 -18.694 1.00 1.00 H new ATOM 0 HG2 LYS A 41 1.397 3.473 -19.692 1.00 1.00 H new ATOM 0 HG3 LYS A 41 1.682 3.385 -17.965 1.00 1.00 H new ATOM 0 HD2 LYS A 41 2.708 0.952 -19.011 1.00 1.00 H new ATOM 0 HD3 LYS A 41 3.210 2.187 -20.149 1.00 1.00 H new ATOM 0 HE2 LYS A 41 3.557 2.602 -17.161 1.00 1.00 H new ATOM 0 HE3 LYS A 41 4.735 1.684 -18.078 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 5.357 4.010 -17.933 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 5.039 3.595 -19.549 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 3.897 4.484 -18.661 1.00 1.00 H new ATOM 637 N CYS A 42 0.563 1.828 -15.188 1.00 1.00 N ATOM 638 CA CYS A 42 0.030 2.483 -13.997 1.00 1.00 C ATOM 639 C CYS A 42 -0.361 3.921 -14.312 1.00 1.00 C ATOM 640 O CYS A 42 -1.054 4.144 -15.326 1.00 0.00 O ATOM 641 CB CYS A 42 1.072 2.461 -12.883 1.00 1.00 C ATOM 642 SG CYS A 42 0.351 2.761 -11.258 1.00 1.00 S ATOM 643 OXT CYS A 42 0.029 4.825 -13.542 1.00 0.00 O ATOM 0 H CYS A 42 1.523 1.496 -15.090 1.00 1.00 H new ATOM 0 HA CYS A 42 -0.858 1.943 -13.669 1.00 1.00 H new ATOM 0 HB2 CYS A 42 1.576 1.495 -12.880 1.00 1.00 H new ATOM 0 HB3 CYS A 42 1.831 3.216 -13.085 1.00 1.00 H new