USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 209 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Set 1.1: A 23 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.15) USER MOD Set 1.2: A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0413 (180deg=-0.0413) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -51:sc= 0.933 USER MOD Single : A 16 SER OG : rot 114:sc= 0.789 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 134:sc= 0.766 (180deg=-0.819) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.126 X(o=-0.13,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.114 4.649 0.740 1.00 0.00 N ATOM 2 CA GLY A 1 8.627 5.973 1.082 1.00 0.00 C ATOM 3 C GLY A 1 7.586 6.514 0.114 1.00 0.00 C ATOM 4 O GLY A 1 6.765 7.347 0.493 1.00 0.00 O ATOM 0 H2 GLY A 1 9.819 4.346 1.442 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.198 5.944 2.084 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.471 6.662 1.116 1.00 0.00 H new ATOM 8 N ILE A 2 7.617 6.059 -1.131 1.00 0.00 N ATOM 9 CA ILE A 2 6.669 6.529 -2.134 1.00 0.00 C ATOM 10 C ILE A 2 5.469 5.595 -2.220 1.00 0.00 C ATOM 11 O ILE A 2 5.633 4.400 -2.448 1.00 0.00 O ATOM 12 CB ILE A 2 7.337 6.627 -3.523 1.00 0.00 C ATOM 13 CG1 ILE A 2 8.638 7.430 -3.426 1.00 0.00 C ATOM 14 CG2 ILE A 2 6.385 7.261 -4.531 1.00 0.00 C ATOM 15 CD1 ILE A 2 9.387 7.545 -4.737 1.00 0.00 C ATOM 0 H ILE A 2 8.285 5.367 -1.471 1.00 0.00 H new ATOM 0 HA ILE A 2 6.334 7.520 -1.829 1.00 0.00 H new ATOM 0 HB ILE A 2 7.575 5.621 -3.869 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.409 8.431 -3.060 1.00 0.00 H new ATOM 0 HG13 ILE A 2 9.288 6.962 -2.687 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.873 7.322 -5.504 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.485 6.652 -4.614 1.00 0.00 H new ATOM 0 HG23 ILE A 2 6.116 8.263 -4.197 1.00 0.00 H new ATOM 0 HD11 ILE A 2 10.296 8.127 -4.587 1.00 0.00 H new ATOM 0 HD12 ILE A 2 9.649 6.549 -5.095 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.756 8.041 -5.474 1.00 0.00 H new ATOM 27 N PRO A 3 4.245 6.117 -2.034 1.00 0.00 N ATOM 28 CA PRO A 3 3.028 5.306 -2.096 1.00 0.00 C ATOM 29 C PRO A 3 2.895 4.562 -3.413 1.00 0.00 C ATOM 30 O PRO A 3 3.050 5.142 -4.486 1.00 0.00 O ATOM 31 CB PRO A 3 1.901 6.327 -1.959 1.00 0.00 C ATOM 32 CG PRO A 3 2.524 7.465 -1.246 1.00 0.00 C ATOM 33 CD PRO A 3 3.943 7.528 -1.743 1.00 0.00 C ATOM 0 HA PRO A 3 3.022 4.537 -1.324 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.518 6.630 -2.933 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.060 5.919 -1.399 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.994 8.395 -1.454 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.493 7.315 -0.167 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.034 8.153 -2.631 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.617 7.940 -0.992 1.00 0.00 H new ATOM 41 N CYS A 4 2.598 3.279 -3.316 1.00 0.00 N ATOM 42 CA CYS A 4 2.430 2.438 -4.484 1.00 0.00 C ATOM 43 C CYS A 4 1.133 2.775 -5.210 1.00 0.00 C ATOM 44 O CYS A 4 0.872 2.277 -6.302 1.00 0.00 O ATOM 45 CB CYS A 4 2.437 0.969 -4.073 1.00 0.00 C ATOM 46 SG CYS A 4 3.995 0.442 -3.296 1.00 0.00 S ATOM 0 H CYS A 4 2.467 2.793 -2.429 1.00 0.00 H new ATOM 0 HA CYS A 4 3.261 2.622 -5.165 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.615 0.790 -3.380 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.252 0.353 -4.953 1.00 0.00 H new ATOM 51 N GLY A 5 0.319 3.620 -4.586 1.00 0.00 N ATOM 52 CA GLY A 5 -0.942 4.008 -5.178 1.00 0.00 C ATOM 53 C GLY A 5 -2.097 3.207 -4.624 1.00 0.00 C ATOM 54 O GLY A 5 -3.209 3.715 -4.495 1.00 0.00 O ATOM 0 H GLY A 5 0.513 4.043 -3.678 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.116 5.069 -4.997 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.892 3.873 -6.258 1.00 0.00 H new ATOM 58 N GLU A 6 -1.829 1.957 -4.279 1.00 0.00 N ATOM 59 CA GLU A 6 -2.845 1.094 -3.727 1.00 0.00 C ATOM 60 C GLU A 6 -3.038 1.396 -2.255 1.00 0.00 C ATOM 61 O GLU A 6 -2.083 1.671 -1.523 1.00 0.00 O ATOM 62 CB GLU A 6 -2.484 -0.371 -3.933 1.00 0.00 C ATOM 63 CG GLU A 6 -2.519 -0.807 -5.391 1.00 0.00 C ATOM 64 CD GLU A 6 -2.031 -2.230 -5.599 1.00 0.00 C ATOM 65 OE1 GLU A 6 -1.577 -2.860 -4.620 1.00 0.00 O ATOM 66 OE2 GLU A 6 -2.083 -2.719 -6.739 1.00 0.00 O ATOM 0 H GLU A 6 -0.911 1.522 -4.375 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.783 1.284 -4.250 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.486 -0.551 -3.532 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.174 -0.991 -3.360 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.539 -0.721 -5.765 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -1.904 -0.128 -5.982 1.00 0.00 H new ATOM 73 N SER A 7 -4.278 1.359 -1.841 1.00 0.00 N ATOM 74 CA SER A 7 -4.637 1.635 -0.464 1.00 0.00 C ATOM 75 C SER A 7 -5.147 0.374 0.223 1.00 0.00 C ATOM 76 O SER A 7 -5.966 -0.360 -0.328 1.00 0.00 O ATOM 77 CB SER A 7 -5.702 2.725 -0.413 1.00 0.00 C ATOM 78 OG SER A 7 -5.355 3.814 -1.252 1.00 0.00 O ATOM 0 H SER A 7 -5.070 1.138 -2.444 1.00 0.00 H new ATOM 0 HA SER A 7 -3.747 1.978 0.064 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.663 2.314 -0.723 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.821 3.075 0.613 1.00 0.00 H new ATOM 0 HG SER A 7 -6.054 4.500 -1.204 1.00 0.00 H new ATOM 84 N CYS A 8 -4.675 0.147 1.434 1.00 0.00 N ATOM 85 CA CYS A 8 -5.085 -1.005 2.222 1.00 0.00 C ATOM 86 C CYS A 8 -6.163 -0.591 3.215 1.00 0.00 C ATOM 87 O CYS A 8 -6.065 -0.849 4.416 1.00 0.00 O ATOM 88 CB CYS A 8 -3.876 -1.614 2.940 1.00 0.00 C ATOM 89 SG CYS A 8 -2.682 -0.380 3.558 1.00 0.00 S ATOM 0 H CYS A 8 -3.999 0.752 1.900 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.500 -1.766 1.561 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.229 -2.215 3.778 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.363 -2.290 2.256 1.00 0.00 H new ATOM 94 N VAL A 9 -7.190 0.075 2.698 1.00 0.00 N ATOM 95 CA VAL A 9 -8.292 0.549 3.520 1.00 0.00 C ATOM 96 C VAL A 9 -9.045 -0.625 4.139 1.00 0.00 C ATOM 97 O VAL A 9 -9.289 -0.651 5.348 1.00 0.00 O ATOM 98 CB VAL A 9 -9.274 1.420 2.705 1.00 0.00 C ATOM 99 CG1 VAL A 9 -10.368 1.986 3.599 1.00 0.00 C ATOM 100 CG2 VAL A 9 -8.534 2.543 1.994 1.00 0.00 C ATOM 0 H VAL A 9 -7.280 0.299 1.707 1.00 0.00 H new ATOM 0 HA VAL A 9 -7.864 1.162 4.313 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.742 0.785 1.953 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.047 2.595 3.002 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -10.923 1.168 4.057 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.919 2.601 4.379 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.244 3.144 1.426 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.033 3.172 2.730 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.794 2.119 1.316 1.00 0.00 H new ATOM 110 N TRP A 10 -9.402 -1.592 3.306 1.00 0.00 N ATOM 111 CA TRP A 10 -10.121 -2.767 3.763 1.00 0.00 C ATOM 112 C TRP A 10 -9.284 -4.024 3.560 1.00 0.00 C ATOM 113 O TRP A 10 -9.146 -4.845 4.464 1.00 0.00 O ATOM 114 CB TRP A 10 -11.442 -2.904 3.005 1.00 0.00 C ATOM 115 CG TRP A 10 -12.326 -1.698 3.106 1.00 0.00 C ATOM 116 CD1 TRP A 10 -12.465 -0.703 2.181 1.00 0.00 C ATOM 117 CD2 TRP A 10 -13.181 -1.354 4.200 1.00 0.00 C ATOM 118 NE1 TRP A 10 -13.365 0.233 2.630 1.00 0.00 N ATOM 119 CE2 TRP A 10 -13.818 -0.144 3.868 1.00 0.00 C ATOM 120 CE3 TRP A 10 -13.474 -1.955 5.426 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -14.729 0.476 4.719 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -14.377 -1.339 6.271 1.00 0.00 C ATOM 123 CH2 TRP A 10 -14.996 -0.135 5.914 1.00 0.00 C ATOM 0 H TRP A 10 -9.203 -1.583 2.306 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.325 -2.649 4.827 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -11.228 -3.099 1.954 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.981 -3.771 3.387 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.944 -0.658 1.236 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -13.650 1.072 2.125 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -13.003 -2.885 5.709 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -15.207 1.405 4.446 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.609 -1.794 7.223 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -15.699 0.321 6.596 1.00 0.00 H new ATOM 134 N ILE A 11 -8.736 -4.168 2.362 1.00 0.00 N ATOM 135 CA ILE A 11 -7.925 -5.317 2.018 1.00 0.00 C ATOM 136 C ILE A 11 -6.504 -4.888 1.675 1.00 0.00 C ATOM 137 O ILE A 11 -6.284 -3.757 1.236 1.00 0.00 O ATOM 138 CB ILE A 11 -8.521 -6.108 0.825 1.00 0.00 C ATOM 139 CG1 ILE A 11 -8.560 -5.264 -0.465 1.00 0.00 C ATOM 140 CG2 ILE A 11 -9.909 -6.632 1.169 1.00 0.00 C ATOM 141 CD1 ILE A 11 -9.656 -4.214 -0.509 1.00 0.00 C ATOM 0 H ILE A 11 -8.843 -3.491 1.606 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.911 -5.969 2.891 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.864 -6.957 0.636 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -7.597 -4.768 -0.587 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -8.684 -5.933 -1.316 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -10.310 -7.184 0.319 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -9.845 -7.293 2.033 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -10.567 -5.794 1.401 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -9.603 -3.672 -1.453 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.628 -4.699 -0.423 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -9.524 -3.516 0.318 1.00 0.00 H new ATOM 153 N PRO A 12 -5.519 -5.780 1.871 1.00 0.00 N ATOM 154 CA PRO A 12 -4.119 -5.485 1.570 1.00 0.00 C ATOM 155 C PRO A 12 -3.891 -5.307 0.074 1.00 0.00 C ATOM 156 O PRO A 12 -4.545 -5.952 -0.747 1.00 0.00 O ATOM 157 CB PRO A 12 -3.351 -6.708 2.083 1.00 0.00 C ATOM 158 CG PRO A 12 -4.323 -7.477 2.916 1.00 0.00 C ATOM 159 CD PRO A 12 -5.689 -7.143 2.390 1.00 0.00 C ATOM 0 HA PRO A 12 -3.795 -4.554 2.035 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.981 -7.313 1.255 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.484 -6.407 2.671 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.131 -8.548 2.847 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.234 -7.204 3.968 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.001 -7.836 1.609 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.445 -7.185 3.174 1.00 0.00 H new ATOM 167 N CYS A 13 -2.973 -4.422 -0.265 1.00 0.00 N ATOM 168 CA CYS A 13 -2.653 -4.130 -1.654 1.00 0.00 C ATOM 169 C CYS A 13 -1.983 -5.320 -2.331 1.00 0.00 C ATOM 170 O CYS A 13 -1.252 -6.080 -1.691 1.00 0.00 O ATOM 171 CB CYS A 13 -1.732 -2.920 -1.713 1.00 0.00 C ATOM 172 SG CYS A 13 -2.218 -1.580 -0.586 1.00 0.00 S ATOM 0 H CYS A 13 -2.428 -3.886 0.410 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.582 -3.920 -2.185 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.716 -3.235 -1.473 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.714 -2.537 -2.733 1.00 0.00 H new ATOM 177 N ILE A 14 -2.220 -5.467 -3.624 1.00 0.00 N ATOM 178 CA ILE A 14 -1.630 -6.550 -4.395 1.00 0.00 C ATOM 179 C ILE A 14 -0.148 -6.272 -4.637 1.00 0.00 C ATOM 180 O ILE A 14 0.687 -7.180 -4.610 1.00 0.00 O ATOM 181 CB ILE A 14 -2.352 -6.733 -5.751 1.00 0.00 C ATOM 182 CG1 ILE A 14 -3.852 -6.966 -5.532 1.00 0.00 C ATOM 183 CG2 ILE A 14 -1.741 -7.886 -6.538 1.00 0.00 C ATOM 184 CD1 ILE A 14 -4.169 -8.178 -4.679 1.00 0.00 C ATOM 0 H ILE A 14 -2.821 -4.846 -4.165 1.00 0.00 H new ATOM 0 HA ILE A 14 -1.742 -7.470 -3.821 1.00 0.00 H new ATOM 0 HB ILE A 14 -2.224 -5.820 -6.332 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -4.282 -6.081 -5.062 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.337 -7.080 -6.501 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.265 -7.996 -7.488 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.687 -7.680 -6.726 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.834 -8.808 -5.964 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.249 -8.274 -4.571 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -3.771 -9.073 -5.157 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.715 -8.059 -3.695 1.00 0.00 H new ATOM 196 N SER A 15 0.169 -5.001 -4.867 1.00 0.00 N ATOM 197 CA SER A 15 1.539 -4.570 -5.121 1.00 0.00 C ATOM 198 C SER A 15 2.450 -4.806 -3.912 1.00 0.00 C ATOM 199 O SER A 15 3.675 -4.712 -4.025 1.00 0.00 O ATOM 200 CB SER A 15 1.557 -3.091 -5.511 1.00 0.00 C ATOM 201 OG SER A 15 0.955 -2.293 -4.509 1.00 0.00 O ATOM 0 H SER A 15 -0.514 -4.244 -4.882 1.00 0.00 H new ATOM 0 HA SER A 15 1.926 -5.171 -5.944 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.585 -2.766 -5.670 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.030 -2.954 -6.455 1.00 0.00 H new ATOM 0 HG SER A 15 0.074 -2.659 -4.284 1.00 0.00 H new ATOM 207 N SER A 16 1.852 -5.109 -2.761 1.00 0.00 N ATOM 208 CA SER A 16 2.609 -5.355 -1.537 1.00 0.00 C ATOM 209 C SER A 16 3.626 -6.475 -1.736 1.00 0.00 C ATOM 210 O SER A 16 4.743 -6.405 -1.228 1.00 0.00 O ATOM 211 CB SER A 16 1.662 -5.712 -0.392 1.00 0.00 C ATOM 212 OG SER A 16 0.604 -4.776 -0.298 1.00 0.00 O ATOM 0 H SER A 16 0.841 -5.190 -2.652 1.00 0.00 H new ATOM 0 HA SER A 16 3.148 -4.442 -1.286 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.256 -6.711 -0.550 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.215 -5.737 0.547 1.00 0.00 H new ATOM 0 HG SER A 16 -0.244 -5.218 -0.514 1.00 0.00 H new ATOM 218 N ALA A 17 3.229 -7.498 -2.488 1.00 0.00 N ATOM 219 CA ALA A 17 4.095 -8.641 -2.767 1.00 0.00 C ATOM 220 C ALA A 17 5.334 -8.234 -3.558 1.00 0.00 C ATOM 221 O ALA A 17 6.358 -8.910 -3.515 1.00 0.00 O ATOM 222 CB ALA A 17 3.320 -9.717 -3.513 1.00 0.00 C ATOM 0 H ALA A 17 2.306 -7.559 -2.918 1.00 0.00 H new ATOM 0 HA ALA A 17 4.434 -9.041 -1.811 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.976 -10.564 -3.715 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.478 -10.047 -2.904 1.00 0.00 H new ATOM 0 HB3 ALA A 17 2.950 -9.312 -4.455 1.00 0.00 H new ATOM 228 N ILE A 18 5.230 -7.128 -4.279 1.00 0.00 N ATOM 229 CA ILE A 18 6.342 -6.630 -5.078 1.00 0.00 C ATOM 230 C ILE A 18 7.336 -5.889 -4.193 1.00 0.00 C ATOM 231 O ILE A 18 8.549 -6.006 -4.355 1.00 0.00 O ATOM 232 CB ILE A 18 5.868 -5.710 -6.233 1.00 0.00 C ATOM 233 CG1 ILE A 18 5.099 -6.506 -7.298 1.00 0.00 C ATOM 234 CG2 ILE A 18 7.046 -4.990 -6.876 1.00 0.00 C ATOM 235 CD1 ILE A 18 3.691 -6.896 -6.895 1.00 0.00 C ATOM 0 H ILE A 18 4.386 -6.557 -4.328 1.00 0.00 H new ATOM 0 HA ILE A 18 6.830 -7.494 -5.529 1.00 0.00 H new ATOM 0 HB ILE A 18 5.196 -4.968 -5.802 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.051 -5.914 -8.212 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.660 -7.411 -7.533 1.00 0.00 H new ATOM 0 HG21 ILE A 18 6.686 -4.352 -7.683 1.00 0.00 H new ATOM 0 HG22 ILE A 18 7.551 -4.379 -6.128 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.745 -5.723 -7.278 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.222 -7.454 -7.705 1.00 0.00 H new ATOM 0 HD12 ILE A 18 3.728 -7.517 -6.000 1.00 0.00 H new ATOM 0 HD13 ILE A 18 3.109 -5.997 -6.689 1.00 0.00 H new ATOM 247 N GLY A 19 6.803 -5.136 -3.252 1.00 0.00 N ATOM 248 CA GLY A 19 7.641 -4.390 -2.335 1.00 0.00 C ATOM 249 C GLY A 19 6.918 -3.215 -1.714 1.00 0.00 C ATOM 250 O GLY A 19 7.510 -2.161 -1.492 1.00 0.00 O ATOM 0 H GLY A 19 5.800 -5.025 -3.103 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.992 -5.055 -1.546 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.523 -4.031 -2.865 1.00 0.00 H new ATOM 254 N CYS A 20 5.639 -3.390 -1.430 1.00 0.00 N ATOM 255 CA CYS A 20 4.846 -2.334 -0.827 1.00 0.00 C ATOM 256 C CYS A 20 4.447 -2.709 0.591 1.00 0.00 C ATOM 257 O CYS A 20 4.143 -3.864 0.879 1.00 0.00 O ATOM 258 CB CYS A 20 3.599 -2.070 -1.659 1.00 0.00 C ATOM 259 SG CYS A 20 3.948 -1.582 -3.379 1.00 0.00 S ATOM 0 H CYS A 20 5.127 -4.254 -1.608 1.00 0.00 H new ATOM 0 HA CYS A 20 5.452 -1.428 -0.794 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.981 -2.968 -1.665 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.015 -1.284 -1.180 1.00 0.00 H new ATOM 264 N SER A 21 4.449 -1.728 1.467 1.00 0.00 N ATOM 265 CA SER A 21 4.085 -1.937 2.855 1.00 0.00 C ATOM 266 C SER A 21 2.876 -1.080 3.212 1.00 0.00 C ATOM 267 O SER A 21 2.830 0.105 2.879 1.00 0.00 O ATOM 268 CB SER A 21 5.269 -1.594 3.760 1.00 0.00 C ATOM 269 OG SER A 21 6.433 -2.289 3.347 1.00 0.00 O ATOM 0 H SER A 21 4.702 -0.766 1.240 1.00 0.00 H new ATOM 0 HA SER A 21 3.824 -2.985 3.003 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.453 -0.520 3.735 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.032 -1.853 4.792 1.00 0.00 H new ATOM 0 HG SER A 21 7.180 -2.055 3.937 1.00 0.00 H new ATOM 275 N CYS A 22 1.902 -1.685 3.878 1.00 0.00 N ATOM 276 CA CYS A 22 0.694 -0.976 4.274 1.00 0.00 C ATOM 277 C CYS A 22 1.005 0.023 5.382 1.00 0.00 C ATOM 278 O CYS A 22 1.509 -0.347 6.443 1.00 0.00 O ATOM 279 CB CYS A 22 -0.377 -1.970 4.739 1.00 0.00 C ATOM 280 SG CYS A 22 -1.946 -1.200 5.262 1.00 0.00 S ATOM 0 H CYS A 22 1.925 -2.666 4.155 1.00 0.00 H new ATOM 0 HA CYS A 22 0.312 -0.430 3.411 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.582 -2.669 3.928 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.022 -2.553 5.569 1.00 0.00 H new ATOM 285 N LYS A 23 0.711 1.288 5.127 1.00 0.00 N ATOM 286 CA LYS A 23 0.963 2.346 6.093 1.00 0.00 C ATOM 287 C LYS A 23 -0.187 3.343 6.094 1.00 0.00 C ATOM 288 O LYS A 23 -0.440 4.005 5.092 1.00 0.00 O ATOM 289 CB LYS A 23 2.277 3.065 5.762 1.00 0.00 C ATOM 290 CG LYS A 23 2.418 4.420 6.439 1.00 0.00 C ATOM 291 CD LYS A 23 3.672 5.153 5.990 1.00 0.00 C ATOM 292 CE LYS A 23 3.607 6.630 6.353 1.00 0.00 C ATOM 293 NZ LYS A 23 3.263 6.841 7.787 1.00 0.00 N ATOM 0 H LYS A 23 0.295 1.609 4.253 1.00 0.00 H new ATOM 0 HA LYS A 23 1.044 1.899 7.084 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.113 2.431 6.059 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.346 3.199 4.682 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.542 5.030 6.216 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.445 4.284 7.520 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.547 4.700 6.455 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.793 5.046 4.912 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.568 7.098 6.139 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.865 7.124 5.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.427 7.836 8.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.262 6.604 7.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.859 6.230 8.381 1.00 0.00 H new ATOM 307 N SER A 24 -0.871 3.451 7.229 1.00 0.00 N ATOM 308 CA SER A 24 -1.991 4.373 7.370 1.00 0.00 C ATOM 309 C SER A 24 -3.053 4.111 6.299 1.00 0.00 C ATOM 310 O SER A 24 -3.636 5.041 5.747 1.00 0.00 O ATOM 311 CB SER A 24 -1.479 5.811 7.286 1.00 0.00 C ATOM 312 OG SER A 24 -0.504 6.067 8.291 1.00 0.00 O ATOM 0 H SER A 24 -0.667 2.908 8.068 1.00 0.00 H new ATOM 0 HA SER A 24 -2.459 4.217 8.342 1.00 0.00 H new ATOM 0 HB2 SER A 24 -1.047 5.989 6.301 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.313 6.504 7.398 1.00 0.00 H new ATOM 0 HG SER A 24 -0.191 6.993 8.215 1.00 0.00 H new ATOM 318 N LYS A 25 -3.277 2.824 6.019 1.00 0.00 N ATOM 319 CA LYS A 25 -4.249 2.377 5.017 1.00 0.00 C ATOM 320 C LYS A 25 -3.793 2.698 3.593 1.00 0.00 C ATOM 321 O LYS A 25 -4.577 2.618 2.649 1.00 0.00 O ATOM 322 CB LYS A 25 -5.638 2.963 5.294 1.00 0.00 C ATOM 323 CG LYS A 25 -6.466 2.123 6.254 1.00 0.00 C ATOM 324 CD LYS A 25 -7.675 2.883 6.774 1.00 0.00 C ATOM 325 CE LYS A 25 -8.867 1.963 7.001 1.00 0.00 C ATOM 326 NZ LYS A 25 -8.480 0.672 7.640 1.00 0.00 N ATOM 0 H LYS A 25 -2.787 2.059 6.483 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.316 1.292 5.098 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.526 3.966 5.705 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.177 3.062 4.352 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.797 1.215 5.749 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.844 1.812 7.093 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.417 3.381 7.709 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.948 3.662 6.063 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.599 2.471 7.630 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.352 1.761 6.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.140 0.457 8.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.516 -0.090 6.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.514 0.748 8.019 1.00 0.00 H new ATOM 340 N VAL A 26 -2.514 3.013 3.440 1.00 0.00 N ATOM 341 CA VAL A 26 -1.936 3.299 2.135 1.00 0.00 C ATOM 342 C VAL A 26 -0.634 2.523 1.990 1.00 0.00 C ATOM 343 O VAL A 26 0.221 2.575 2.863 1.00 0.00 O ATOM 344 CB VAL A 26 -1.629 4.802 1.938 1.00 0.00 C ATOM 345 CG1 VAL A 26 -1.210 5.079 0.501 1.00 0.00 C ATOM 346 CG2 VAL A 26 -2.814 5.671 2.323 1.00 0.00 C ATOM 0 H VAL A 26 -1.851 3.077 4.213 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.668 3.003 1.384 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.802 5.058 2.600 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.998 6.142 0.382 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.316 4.502 0.265 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.016 4.792 -0.175 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.560 6.720 2.171 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.672 5.412 1.703 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.061 5.506 3.372 1.00 0.00 H new ATOM 356 N CYS A 27 -0.479 1.796 0.906 1.00 0.00 N ATOM 357 CA CYS A 27 0.733 1.025 0.693 1.00 0.00 C ATOM 358 C CYS A 27 1.831 1.894 0.091 1.00 0.00 C ATOM 359 O CYS A 27 1.617 2.576 -0.909 1.00 0.00 O ATOM 360 CB CYS A 27 0.438 -0.187 -0.186 1.00 0.00 C ATOM 361 SG CYS A 27 -0.617 -1.419 0.641 1.00 0.00 S ATOM 0 H CYS A 27 -1.171 1.720 0.160 1.00 0.00 H new ATOM 0 HA CYS A 27 1.093 0.666 1.657 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.049 0.145 -1.103 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.378 -0.657 -0.477 1.00 0.00 H new ATOM 366 N TYR A 28 3.000 1.871 0.716 1.00 0.00 N ATOM 367 CA TYR A 28 4.138 2.650 0.270 1.00 0.00 C ATOM 368 C TYR A 28 5.281 1.733 -0.121 1.00 0.00 C ATOM 369 O TYR A 28 5.387 0.611 0.371 1.00 0.00 O ATOM 370 CB TYR A 28 4.637 3.584 1.374 1.00 0.00 C ATOM 371 CG TYR A 28 3.699 4.711 1.763 1.00 0.00 C ATOM 372 CD1 TYR A 28 2.444 4.465 2.292 1.00 0.00 C ATOM 373 CD2 TYR A 28 4.097 6.027 1.625 1.00 0.00 C ATOM 374 CE1 TYR A 28 1.613 5.499 2.674 1.00 0.00 C ATOM 375 CE2 TYR A 28 3.273 7.070 1.998 1.00 0.00 C ATOM 376 CZ TYR A 28 2.032 6.800 2.525 1.00 0.00 C ATOM 377 OH TYR A 28 1.209 7.832 2.909 1.00 0.00 O ATOM 0 H TYR A 28 3.182 1.309 1.548 1.00 0.00 H new ATOM 0 HA TYR A 28 3.811 3.240 -0.586 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.844 2.987 2.262 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.584 4.019 1.054 1.00 0.00 H new ATOM 0 HD1 TYR A 28 2.109 3.445 2.408 1.00 0.00 H new ATOM 0 HD2 TYR A 28 5.073 6.244 1.217 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.638 5.287 3.088 1.00 0.00 H new ATOM 0 HE2 TYR A 28 3.601 8.092 1.877 1.00 0.00 H new ATOM 0 HH TYR A 28 1.655 8.687 2.738 1.00 0.00 H new ATOM 387 N ARG A 29 6.141 2.232 -0.979 1.00 0.00 N ATOM 388 CA ARG A 29 7.306 1.497 -1.429 1.00 0.00 C ATOM 389 C ARG A 29 8.497 2.435 -1.419 1.00 0.00 C ATOM 390 O ARG A 29 8.572 3.363 -2.226 1.00 0.00 O ATOM 391 CB ARG A 29 7.082 0.937 -2.832 1.00 0.00 C ATOM 392 CG ARG A 29 8.258 0.150 -3.382 1.00 0.00 C ATOM 393 CD ARG A 29 8.025 -0.253 -4.827 1.00 0.00 C ATOM 394 NE ARG A 29 6.734 -0.918 -5.011 1.00 0.00 N ATOM 395 CZ ARG A 29 6.290 -1.375 -6.181 1.00 0.00 C ATOM 396 NH1 ARG A 29 7.049 -1.273 -7.269 1.00 0.00 N ATOM 397 NH2 ARG A 29 5.088 -1.936 -6.261 1.00 0.00 N ATOM 0 H ARG A 29 6.054 3.163 -1.387 1.00 0.00 H new ATOM 0 HA ARG A 29 7.489 0.655 -0.762 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.203 0.293 -2.818 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.862 1.762 -3.510 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.165 0.750 -3.311 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.418 -0.741 -2.775 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.070 0.632 -5.462 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.825 -0.919 -5.151 1.00 0.00 H new ATOM 0 HE ARG A 29 6.137 -1.039 -4.193 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.973 -0.844 -7.208 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.707 -1.623 -8.164 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.506 -2.016 -5.427 1.00 0.00 H new ATOM 0 HH22 ARG A 29 4.747 -2.286 -7.156 1.00 0.00 H new ATOM 411 N ASN A 30 9.405 2.207 -0.479 1.00 0.00 N ATOM 412 CA ASN A 30 10.592 3.043 -0.322 1.00 0.00 C ATOM 413 C ASN A 30 10.177 4.491 -0.046 1.00 0.00 C ATOM 414 O ASN A 30 10.795 5.439 -0.526 1.00 0.00 O ATOM 415 CB ASN A 30 11.490 2.959 -1.567 1.00 0.00 C ATOM 416 CG ASN A 30 12.882 3.514 -1.324 1.00 0.00 C ATOM 417 OD1 ASN A 30 13.611 3.031 -0.461 1.00 0.00 O ATOM 418 ND2 ASN A 30 13.260 4.530 -2.084 1.00 0.00 N ATOM 0 H ASN A 30 9.342 1.443 0.193 1.00 0.00 H new ATOM 0 HA ASN A 30 11.168 2.676 0.528 1.00 0.00 H new ATOM 0 HB2 ASN A 30 11.568 1.919 -1.884 1.00 0.00 H new ATOM 0 HB3 ASN A 30 11.022 3.507 -2.385 1.00 0.00 H new ATOM 0 HD21 ASN A 30 14.186 4.940 -1.964 1.00 0.00 H new ATOM 0 HD22 ASN A 30 12.625 4.903 -2.790 1.00 0.00 H new TER 425 ASN A 30