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 21 SER OG : rot -170:sc= 0.96 USER MOD Set 1.2: A 23 LYS NZ :NH3+ -179:sc= 0.553 (180deg=-0.548) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.12 (180deg=-0.12) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 149:sc= -0.0651 USER MOD Single : A 16 SER OG : rot -38:sc= 0.102 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -116:sc= 0.9 (180deg=-0.0177) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -1.53 K(o=-1.5,f=-0.051) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.963 7.175 0.952 1.00 0.00 N ATOM 2 CA GLY A 1 6.080 8.280 0.620 1.00 0.00 C ATOM 3 C GLY A 1 5.565 8.206 -0.806 1.00 0.00 C ATOM 4 O GLY A 1 5.193 9.221 -1.391 1.00 0.00 O ATOM 0 H2 GLY A 1 7.287 7.273 1.936 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.235 8.284 1.308 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.612 9.221 0.762 1.00 0.00 H new ATOM 8 N ILE A 2 5.542 7.002 -1.362 1.00 0.00 N ATOM 9 CA ILE A 2 5.075 6.793 -2.724 1.00 0.00 C ATOM 10 C ILE A 2 4.059 5.657 -2.757 1.00 0.00 C ATOM 11 O ILE A 2 4.301 4.591 -2.187 1.00 0.00 O ATOM 12 CB ILE A 2 6.253 6.452 -3.672 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.299 7.572 -3.652 1.00 0.00 C ATOM 14 CG2 ILE A 2 5.758 6.215 -5.094 1.00 0.00 C ATOM 15 CD1 ILE A 2 8.540 7.264 -4.462 1.00 0.00 C ATOM 0 H ILE A 2 5.843 6.151 -0.887 1.00 0.00 H new ATOM 0 HA ILE A 2 4.609 7.717 -3.065 1.00 0.00 H new ATOM 0 HB ILE A 2 6.718 5.533 -3.316 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.845 8.487 -4.033 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.589 7.767 -2.620 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.604 5.978 -5.739 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.053 5.384 -5.100 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.263 7.114 -5.461 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.233 8.103 -4.399 1.00 0.00 H new ATOM 0 HD12 ILE A 2 9.019 6.368 -4.068 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.263 7.099 -5.503 1.00 0.00 H new ATOM 27 N PRO A 3 2.902 5.867 -3.410 1.00 0.00 N ATOM 28 CA PRO A 3 1.856 4.847 -3.506 1.00 0.00 C ATOM 29 C PRO A 3 2.329 3.629 -4.292 1.00 0.00 C ATOM 30 O PRO A 3 2.826 3.752 -5.410 1.00 0.00 O ATOM 31 CB PRO A 3 0.717 5.555 -4.248 1.00 0.00 C ATOM 32 CG PRO A 3 1.364 6.695 -4.957 1.00 0.00 C ATOM 33 CD PRO A 3 2.526 7.113 -4.101 1.00 0.00 C ATOM 0 HA PRO A 3 1.561 4.470 -2.527 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.226 4.882 -4.951 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.048 5.905 -3.554 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.699 6.396 -5.950 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.663 7.519 -5.091 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.348 7.504 -4.701 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.246 7.895 -3.396 1.00 0.00 H new ATOM 41 N CYS A 4 2.189 2.459 -3.689 1.00 0.00 N ATOM 42 CA CYS A 4 2.615 1.222 -4.323 1.00 0.00 C ATOM 43 C CYS A 4 1.566 0.723 -5.313 1.00 0.00 C ATOM 44 O CYS A 4 1.893 0.398 -6.456 1.00 0.00 O ATOM 45 CB CYS A 4 2.918 0.174 -3.253 1.00 0.00 C ATOM 46 SG CYS A 4 4.081 0.782 -1.984 1.00 0.00 S ATOM 0 H CYS A 4 1.783 2.340 -2.761 1.00 0.00 H new ATOM 0 HA CYS A 4 3.526 1.411 -4.891 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.988 -0.129 -2.773 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.335 -0.714 -3.727 1.00 0.00 H new ATOM 51 N GLY A 5 0.305 0.683 -4.892 1.00 0.00 N ATOM 52 CA GLY A 5 -0.742 0.244 -5.794 1.00 0.00 C ATOM 53 C GLY A 5 -1.982 -0.265 -5.091 1.00 0.00 C ATOM 54 O GLY A 5 -3.092 0.186 -5.378 1.00 0.00 O ATOM 0 H GLY A 5 -0.007 0.943 -3.956 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.019 1.074 -6.444 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.349 -0.546 -6.434 1.00 0.00 H new ATOM 58 N GLU A 6 -1.800 -1.219 -4.195 1.00 0.00 N ATOM 59 CA GLU A 6 -2.921 -1.814 -3.475 1.00 0.00 C ATOM 60 C GLU A 6 -3.584 -0.823 -2.527 1.00 0.00 C ATOM 61 O GLU A 6 -2.928 0.050 -1.949 1.00 0.00 O ATOM 62 CB GLU A 6 -2.474 -3.047 -2.685 1.00 0.00 C ATOM 63 CG GLU A 6 -1.607 -4.009 -3.475 1.00 0.00 C ATOM 64 CD GLU A 6 -0.132 -3.797 -3.215 1.00 0.00 C ATOM 65 OE1 GLU A 6 0.366 -2.670 -3.438 1.00 0.00 O ATOM 66 OE2 GLU A 6 0.534 -4.750 -2.769 1.00 0.00 O ATOM 0 H GLU A 6 -0.888 -1.601 -3.946 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.651 -2.110 -4.228 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.924 -2.720 -1.803 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.358 -3.578 -2.331 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.876 -5.033 -3.217 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -1.808 -3.886 -4.539 1.00 0.00 H new ATOM 73 N SER A 7 -4.887 -0.978 -2.360 1.00 0.00 N ATOM 74 CA SER A 7 -5.650 -0.131 -1.469 1.00 0.00 C ATOM 75 C SER A 7 -6.097 -0.944 -0.260 1.00 0.00 C ATOM 76 O SER A 7 -6.697 -2.023 -0.406 1.00 0.00 O ATOM 77 CB SER A 7 -6.859 0.449 -2.195 1.00 0.00 C ATOM 78 OG SER A 7 -6.860 0.066 -3.560 1.00 0.00 O ATOM 0 H SER A 7 -5.439 -1.691 -2.837 1.00 0.00 H new ATOM 0 HA SER A 7 -5.024 0.696 -1.135 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.776 0.105 -1.716 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.848 1.536 -2.118 1.00 0.00 H new ATOM 0 HG SER A 7 -7.645 0.447 -4.006 1.00 0.00 H new ATOM 84 N CYS A 8 -5.798 -0.427 0.926 1.00 0.00 N ATOM 85 CA CYS A 8 -6.140 -1.093 2.181 1.00 0.00 C ATOM 86 C CYS A 8 -7.635 -1.004 2.483 1.00 0.00 C ATOM 87 O CYS A 8 -8.051 -0.794 3.630 1.00 0.00 O ATOM 88 CB CYS A 8 -5.328 -0.487 3.325 1.00 0.00 C ATOM 89 SG CYS A 8 -3.541 -0.401 2.985 1.00 0.00 S ATOM 0 H CYS A 8 -5.313 0.462 1.047 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.893 -2.150 2.079 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.699 0.517 3.531 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.490 -1.077 4.227 1.00 0.00 H new ATOM 94 N VAL A 9 -8.434 -1.190 1.450 1.00 0.00 N ATOM 95 CA VAL A 9 -9.876 -1.175 1.572 1.00 0.00 C ATOM 96 C VAL A 9 -10.362 -2.608 1.490 1.00 0.00 C ATOM 97 O VAL A 9 -11.136 -3.070 2.324 1.00 0.00 O ATOM 98 CB VAL A 9 -10.548 -0.348 0.452 1.00 0.00 C ATOM 99 CG1 VAL A 9 -12.008 -0.079 0.784 1.00 0.00 C ATOM 100 CG2 VAL A 9 -9.804 0.955 0.207 1.00 0.00 C ATOM 0 H VAL A 9 -8.099 -1.356 0.501 1.00 0.00 H new ATOM 0 HA VAL A 9 -10.141 -0.711 2.522 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.506 -0.934 -0.466 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -12.462 0.504 -0.017 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -12.538 -1.026 0.888 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -12.072 0.478 1.719 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.301 1.514 -0.586 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.799 1.549 1.121 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.778 0.738 -0.090 1.00 0.00 H new ATOM 110 N TRP A 10 -9.869 -3.299 0.469 1.00 0.00 N ATOM 111 CA TRP A 10 -10.208 -4.694 0.229 1.00 0.00 C ATOM 112 C TRP A 10 -8.980 -5.499 -0.204 1.00 0.00 C ATOM 113 O TRP A 10 -9.038 -6.726 -0.273 1.00 0.00 O ATOM 114 CB TRP A 10 -11.281 -4.818 -0.864 1.00 0.00 C ATOM 115 CG TRP A 10 -12.680 -4.510 -0.413 1.00 0.00 C ATOM 116 CD1 TRP A 10 -13.182 -3.296 -0.045 1.00 0.00 C ATOM 117 CD2 TRP A 10 -13.760 -5.443 -0.287 1.00 0.00 C ATOM 118 NE1 TRP A 10 -14.505 -3.417 0.303 1.00 0.00 N ATOM 119 CE2 TRP A 10 -14.883 -4.725 0.162 1.00 0.00 C ATOM 120 CE3 TRP A 10 -13.885 -6.817 -0.511 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -16.114 -5.334 0.392 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -15.107 -7.421 -0.285 1.00 0.00 C ATOM 123 CH2 TRP A 10 -16.208 -6.680 0.163 1.00 0.00 C ATOM 0 H TRP A 10 -9.223 -2.906 -0.216 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.590 -5.093 1.169 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -11.023 -4.148 -1.684 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.258 -5.832 -1.262 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -12.620 -2.374 -0.030 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -15.108 -2.656 0.616 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -13.041 -7.397 -0.855 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -16.964 -4.765 0.739 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -15.215 -8.482 -0.457 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -17.150 -7.181 0.331 1.00 0.00 H new ATOM 134 N ILE A 11 -7.875 -4.821 -0.528 1.00 0.00 N ATOM 135 CA ILE A 11 -6.682 -5.525 -0.983 1.00 0.00 C ATOM 136 C ILE A 11 -5.510 -5.342 -0.020 1.00 0.00 C ATOM 137 O ILE A 11 -5.117 -4.219 0.288 1.00 0.00 O ATOM 138 CB ILE A 11 -6.256 -5.042 -2.392 1.00 0.00 C ATOM 139 CG1 ILE A 11 -7.406 -5.212 -3.395 1.00 0.00 C ATOM 140 CG2 ILE A 11 -5.018 -5.792 -2.873 1.00 0.00 C ATOM 141 CD1 ILE A 11 -7.850 -6.649 -3.585 1.00 0.00 C ATOM 0 H ILE A 11 -7.785 -3.806 -0.484 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.941 -6.583 -1.021 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.010 -3.982 -2.323 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.258 -4.621 -3.059 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.097 -4.807 -4.359 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.739 -5.435 -3.864 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.195 -5.618 -2.180 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.234 -6.859 -2.919 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -8.665 -6.685 -4.308 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.013 -7.243 -3.952 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.192 -7.053 -2.632 1.00 0.00 H new ATOM 153 N PRO A 12 -4.925 -6.455 0.452 1.00 0.00 N ATOM 154 CA PRO A 12 -3.780 -6.421 1.355 1.00 0.00 C ATOM 155 C PRO A 12 -2.510 -6.030 0.607 1.00 0.00 C ATOM 156 O PRO A 12 -2.332 -6.404 -0.554 1.00 0.00 O ATOM 157 CB PRO A 12 -3.666 -7.859 1.880 1.00 0.00 C ATOM 158 CG PRO A 12 -4.860 -8.588 1.345 1.00 0.00 C ATOM 159 CD PRO A 12 -5.313 -7.829 0.131 1.00 0.00 C ATOM 0 HA PRO A 12 -3.907 -5.689 2.153 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.740 -8.325 1.543 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.654 -7.877 2.970 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.604 -9.616 1.087 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.653 -8.635 2.092 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.826 -8.187 -0.776 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.388 -7.921 -0.027 1.00 0.00 H new ATOM 167 N CYS A 13 -1.648 -5.270 1.259 1.00 0.00 N ATOM 168 CA CYS A 13 -0.411 -4.819 0.635 1.00 0.00 C ATOM 169 C CYS A 13 0.573 -5.964 0.425 1.00 0.00 C ATOM 170 O CYS A 13 1.374 -6.278 1.305 1.00 0.00 O ATOM 171 CB CYS A 13 0.270 -3.748 1.486 1.00 0.00 C ATOM 172 SG CYS A 13 -0.814 -2.381 2.004 1.00 0.00 S ATOM 0 H CYS A 13 -1.779 -4.951 2.219 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.688 -4.407 -0.335 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.685 -4.221 2.376 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.108 -3.336 0.924 1.00 0.00 H new ATOM 177 N ILE A 14 0.566 -6.540 -0.761 1.00 0.00 N ATOM 178 CA ILE A 14 1.514 -7.592 -1.091 1.00 0.00 C ATOM 179 C ILE A 14 2.883 -6.935 -1.176 1.00 0.00 C ATOM 180 O ILE A 14 3.924 -7.508 -0.822 1.00 0.00 O ATOM 181 CB ILE A 14 1.170 -8.281 -2.431 1.00 0.00 C ATOM 182 CG1 ILE A 14 -0.269 -8.812 -2.408 1.00 0.00 C ATOM 183 CG2 ILE A 14 2.151 -9.408 -2.726 1.00 0.00 C ATOM 184 CD1 ILE A 14 -0.536 -9.820 -1.307 1.00 0.00 C ATOM 0 H ILE A 14 -0.082 -6.300 -1.511 1.00 0.00 H new ATOM 0 HA ILE A 14 1.486 -8.370 -0.328 1.00 0.00 H new ATOM 0 HB ILE A 14 1.252 -7.541 -3.227 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.954 -7.972 -2.292 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.491 -9.273 -3.370 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.890 -9.879 -3.674 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.161 -9.004 -2.788 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.105 -10.149 -1.928 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.574 -10.147 -1.358 1.00 0.00 H new ATOM 0 HD12 ILE A 14 0.122 -10.680 -1.433 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.348 -9.358 -0.338 1.00 0.00 H new ATOM 196 N SER A 15 2.837 -5.684 -1.612 1.00 0.00 N ATOM 197 CA SER A 15 4.001 -4.839 -1.744 1.00 0.00 C ATOM 198 C SER A 15 4.682 -4.606 -0.398 1.00 0.00 C ATOM 199 O SER A 15 5.773 -4.037 -0.331 1.00 0.00 O ATOM 200 CB SER A 15 3.583 -3.522 -2.375 1.00 0.00 C ATOM 201 OG SER A 15 2.456 -2.976 -1.708 1.00 0.00 O ATOM 0 H SER A 15 1.969 -5.225 -1.888 1.00 0.00 H new ATOM 0 HA SER A 15 4.729 -5.338 -2.384 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.412 -2.815 -2.335 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.348 -3.677 -3.428 1.00 0.00 H new ATOM 0 HG SER A 15 2.493 -1.998 -1.751 1.00 0.00 H new ATOM 207 N SER A 16 4.059 -5.072 0.679 1.00 0.00 N ATOM 208 CA SER A 16 4.655 -4.941 2.001 1.00 0.00 C ATOM 209 C SER A 16 6.009 -5.639 2.005 1.00 0.00 C ATOM 210 O SER A 16 6.911 -5.267 2.756 1.00 0.00 O ATOM 211 CB SER A 16 3.744 -5.518 3.087 1.00 0.00 C ATOM 212 OG SER A 16 2.654 -4.650 3.334 1.00 0.00 O ATOM 0 H SER A 16 3.152 -5.538 0.663 1.00 0.00 H new ATOM 0 HA SER A 16 4.787 -3.882 2.225 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.375 -6.496 2.778 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.312 -5.667 4.005 1.00 0.00 H new ATOM 0 HG SER A 16 2.961 -3.720 3.294 1.00 0.00 H new ATOM 218 N ALA A 17 6.149 -6.628 1.118 1.00 0.00 N ATOM 219 CA ALA A 17 7.399 -7.360 0.977 1.00 0.00 C ATOM 220 C ALA A 17 8.540 -6.415 0.607 1.00 0.00 C ATOM 221 O ALA A 17 9.688 -6.631 0.987 1.00 0.00 O ATOM 222 CB ALA A 17 7.257 -8.459 -0.065 1.00 0.00 C ATOM 0 H ALA A 17 5.408 -6.936 0.489 1.00 0.00 H new ATOM 0 HA ALA A 17 7.636 -7.821 1.936 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.201 -8.996 -0.158 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.473 -9.152 0.241 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.995 -8.017 -1.026 1.00 0.00 H new ATOM 228 N ILE A 18 8.208 -5.356 -0.123 1.00 0.00 N ATOM 229 CA ILE A 18 9.203 -4.369 -0.526 1.00 0.00 C ATOM 230 C ILE A 18 9.098 -3.090 0.311 1.00 0.00 C ATOM 231 O ILE A 18 9.491 -2.007 -0.134 1.00 0.00 O ATOM 232 CB ILE A 18 9.127 -4.025 -2.035 1.00 0.00 C ATOM 233 CG1 ILE A 18 7.706 -3.623 -2.449 1.00 0.00 C ATOM 234 CG2 ILE A 18 9.610 -5.205 -2.866 1.00 0.00 C ATOM 235 CD1 ILE A 18 7.596 -3.152 -3.883 1.00 0.00 C ATOM 0 H ILE A 18 7.261 -5.159 -0.447 1.00 0.00 H new ATOM 0 HA ILE A 18 10.174 -4.830 -0.343 1.00 0.00 H new ATOM 0 HB ILE A 18 9.778 -3.170 -2.219 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.041 -4.475 -2.304 1.00 0.00 H new ATOM 0 HG13 ILE A 18 7.356 -2.830 -1.788 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.552 -4.952 -3.925 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.642 -5.436 -2.604 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.982 -6.073 -2.665 1.00 0.00 H new ATOM 0 HD11 ILE A 18 6.562 -2.886 -4.100 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.234 -2.280 -4.030 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.914 -3.950 -4.554 1.00 0.00 H new ATOM 247 N GLY A 19 8.608 -3.233 1.541 1.00 0.00 N ATOM 248 CA GLY A 19 8.509 -2.103 2.450 1.00 0.00 C ATOM 249 C GLY A 19 7.227 -1.291 2.343 1.00 0.00 C ATOM 250 O GLY A 19 7.100 -0.261 3.010 1.00 0.00 O ATOM 0 H GLY A 19 8.276 -4.117 1.926 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.602 -2.471 3.472 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.355 -1.440 2.272 1.00 0.00 H new ATOM 254 N CYS A 20 6.271 -1.723 1.533 1.00 0.00 N ATOM 255 CA CYS A 20 5.023 -0.976 1.417 1.00 0.00 C ATOM 256 C CYS A 20 4.149 -1.201 2.644 1.00 0.00 C ATOM 257 O CYS A 20 4.095 -2.302 3.190 1.00 0.00 O ATOM 258 CB CYS A 20 4.266 -1.350 0.149 1.00 0.00 C ATOM 259 SG CYS A 20 5.112 -0.859 -1.389 1.00 0.00 S ATOM 0 H CYS A 20 6.329 -2.564 0.959 1.00 0.00 H new ATOM 0 HA CYS A 20 5.275 0.083 1.355 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.108 -2.428 0.137 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.281 -0.884 0.175 1.00 0.00 H new ATOM 264 N SER A 21 3.480 -0.154 3.093 1.00 0.00 N ATOM 265 CA SER A 21 2.633 -0.244 4.267 1.00 0.00 C ATOM 266 C SER A 21 1.451 0.713 4.156 1.00 0.00 C ATOM 267 O SER A 21 1.571 1.787 3.560 1.00 0.00 O ATOM 268 CB SER A 21 3.466 0.057 5.513 1.00 0.00 C ATOM 269 OG SER A 21 4.331 1.163 5.287 1.00 0.00 O ATOM 0 H SER A 21 3.508 0.770 2.661 1.00 0.00 H new ATOM 0 HA SER A 21 2.230 -1.254 4.343 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.806 0.271 6.354 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.053 -0.820 5.784 1.00 0.00 H new ATOM 0 HG SER A 21 4.963 1.241 6.032 1.00 0.00 H new ATOM 275 N CYS A 22 0.313 0.305 4.708 1.00 0.00 N ATOM 276 CA CYS A 22 -0.908 1.103 4.663 1.00 0.00 C ATOM 277 C CYS A 22 -0.697 2.518 5.192 1.00 0.00 C ATOM 278 O CYS A 22 -0.241 2.716 6.321 1.00 0.00 O ATOM 279 CB CYS A 22 -2.020 0.421 5.464 1.00 0.00 C ATOM 280 SG CYS A 22 -2.672 -1.089 4.688 1.00 0.00 S ATOM 0 H CYS A 22 0.211 -0.584 5.197 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.197 1.178 3.615 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.640 0.173 6.455 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.838 1.127 5.604 1.00 0.00 H new ATOM 285 N LYS A 23 -1.050 3.484 4.359 1.00 0.00 N ATOM 286 CA LYS A 23 -0.945 4.898 4.681 1.00 0.00 C ATOM 287 C LYS A 23 -2.011 5.644 3.898 1.00 0.00 C ATOM 288 O LYS A 23 -2.078 5.535 2.676 1.00 0.00 O ATOM 289 CB LYS A 23 0.451 5.434 4.342 1.00 0.00 C ATOM 290 CG LYS A 23 1.504 5.048 5.367 1.00 0.00 C ATOM 291 CD LYS A 23 2.914 5.234 4.838 1.00 0.00 C ATOM 292 CE LYS A 23 3.944 4.842 5.886 1.00 0.00 C ATOM 293 NZ LYS A 23 3.669 3.494 6.456 1.00 0.00 N ATOM 0 H LYS A 23 -1.423 3.305 3.427 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.097 5.045 5.750 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.750 5.058 3.364 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.408 6.520 4.266 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.372 5.651 6.265 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.361 4.007 5.658 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.053 4.629 3.942 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.063 6.274 4.547 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.938 4.852 5.440 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.947 5.581 6.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.383 3.270 7.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.724 3.487 6.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.708 2.782 5.699 1.00 0.00 H new ATOM 307 N SER A 24 -2.865 6.364 4.609 1.00 0.00 N ATOM 308 CA SER A 24 -3.957 7.097 3.980 1.00 0.00 C ATOM 309 C SER A 24 -4.877 6.132 3.223 1.00 0.00 C ATOM 310 O SER A 24 -5.398 6.458 2.157 1.00 0.00 O ATOM 311 CB SER A 24 -3.406 8.177 3.042 1.00 0.00 C ATOM 312 OG SER A 24 -2.500 9.027 3.728 1.00 0.00 O ATOM 0 H SER A 24 -2.824 6.458 5.624 1.00 0.00 H new ATOM 0 HA SER A 24 -4.542 7.589 4.756 1.00 0.00 H new ATOM 0 HB2 SER A 24 -2.902 7.708 2.197 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.228 8.766 2.636 1.00 0.00 H new ATOM 0 HG SER A 24 -2.159 9.708 3.111 1.00 0.00 H new ATOM 318 N LYS A 25 -5.066 4.937 3.808 1.00 0.00 N ATOM 319 CA LYS A 25 -5.924 3.887 3.240 1.00 0.00 C ATOM 320 C LYS A 25 -5.305 3.232 1.987 1.00 0.00 C ATOM 321 O LYS A 25 -5.892 2.325 1.397 1.00 0.00 O ATOM 322 CB LYS A 25 -7.331 4.462 2.961 1.00 0.00 C ATOM 323 CG LYS A 25 -8.335 3.481 2.368 1.00 0.00 C ATOM 324 CD LYS A 25 -8.477 2.218 3.202 1.00 0.00 C ATOM 325 CE LYS A 25 -9.204 2.459 4.515 1.00 0.00 C ATOM 326 NZ LYS A 25 -9.424 1.185 5.256 1.00 0.00 N ATOM 0 H LYS A 25 -4.627 4.673 4.690 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.014 3.086 3.974 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.737 4.851 3.895 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.230 5.308 2.281 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.307 3.968 2.283 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.023 3.213 1.359 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.016 1.466 2.626 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.487 1.811 3.409 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.625 3.146 5.133 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.163 2.938 4.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.445 1.001 5.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.969 0.402 4.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.012 1.261 6.208 1.00 0.00 H new ATOM 340 N VAL A 26 -4.115 3.660 1.597 1.00 0.00 N ATOM 341 CA VAL A 26 -3.449 3.082 0.433 1.00 0.00 C ATOM 342 C VAL A 26 -2.047 2.598 0.805 1.00 0.00 C ATOM 343 O VAL A 26 -1.394 3.185 1.661 1.00 0.00 O ATOM 344 CB VAL A 26 -3.354 4.104 -0.726 1.00 0.00 C ATOM 345 CG1 VAL A 26 -2.765 3.469 -1.977 1.00 0.00 C ATOM 346 CG2 VAL A 26 -4.719 4.705 -1.031 1.00 0.00 C ATOM 0 H VAL A 26 -3.591 4.400 2.063 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.047 2.235 0.099 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.686 4.903 -0.405 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.712 4.213 -2.772 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.763 3.098 -1.760 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.397 2.641 -2.297 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.627 5.420 -1.849 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.410 3.912 -1.318 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.099 5.214 -0.145 1.00 0.00 H new ATOM 356 N CYS A 27 -1.586 1.528 0.176 1.00 0.00 N ATOM 357 CA CYS A 27 -0.260 1.000 0.464 1.00 0.00 C ATOM 358 C CYS A 27 0.807 1.961 -0.064 1.00 0.00 C ATOM 359 O CYS A 27 0.882 2.217 -1.267 1.00 0.00 O ATOM 360 CB CYS A 27 -0.091 -0.381 -0.172 1.00 0.00 C ATOM 361 SG CYS A 27 -1.419 -1.555 0.254 1.00 0.00 S ATOM 0 H CYS A 27 -2.106 1.011 -0.533 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.144 0.901 1.543 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.051 -0.269 -1.256 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.866 -0.800 0.140 1.00 0.00 H new ATOM 366 N TYR A 28 1.618 2.500 0.839 1.00 0.00 N ATOM 367 CA TYR A 28 2.670 3.442 0.467 1.00 0.00 C ATOM 368 C TYR A 28 4.033 2.955 0.921 1.00 0.00 C ATOM 369 O TYR A 28 4.160 2.239 1.915 1.00 0.00 O ATOM 370 CB TYR A 28 2.433 4.827 1.077 1.00 0.00 C ATOM 371 CG TYR A 28 1.515 5.736 0.287 1.00 0.00 C ATOM 372 CD1 TYR A 28 0.306 5.287 -0.221 1.00 0.00 C ATOM 373 CD2 TYR A 28 1.869 7.061 0.059 1.00 0.00 C ATOM 374 CE1 TYR A 28 -0.523 6.130 -0.937 1.00 0.00 C ATOM 375 CE2 TYR A 28 1.045 7.909 -0.654 1.00 0.00 C ATOM 376 CZ TYR A 28 -0.150 7.438 -1.150 1.00 0.00 C ATOM 377 OH TYR A 28 -0.974 8.276 -1.863 1.00 0.00 O ATOM 0 H TYR A 28 1.568 2.301 1.838 1.00 0.00 H new ATOM 0 HA TYR A 28 2.643 3.513 -0.620 1.00 0.00 H new ATOM 0 HB2 TYR A 28 2.017 4.699 2.077 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.396 5.324 1.193 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.007 4.263 -0.055 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.806 7.434 0.447 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.461 5.764 -1.328 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.336 8.935 -0.822 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.565 9.165 -1.922 1.00 0.00 H new ATOM 387 N ARG A 29 5.044 3.383 0.196 1.00 0.00 N ATOM 388 CA ARG A 29 6.425 3.042 0.494 1.00 0.00 C ATOM 389 C ARG A 29 7.302 4.225 0.114 1.00 0.00 C ATOM 390 O ARG A 29 7.237 4.705 -1.014 1.00 0.00 O ATOM 391 CB ARG A 29 6.838 1.785 -0.282 1.00 0.00 C ATOM 392 CG ARG A 29 8.183 1.186 0.119 1.00 0.00 C ATOM 393 CD ARG A 29 9.355 1.902 -0.539 1.00 0.00 C ATOM 394 NE ARG A 29 9.194 2.023 -1.992 1.00 0.00 N ATOM 395 CZ ARG A 29 9.210 0.993 -2.845 1.00 0.00 C ATOM 396 NH1 ARG A 29 9.410 -0.247 -2.407 1.00 0.00 N ATOM 397 NH2 ARG A 29 9.029 1.211 -4.144 1.00 0.00 N ATOM 0 H ARG A 29 4.934 3.981 -0.623 1.00 0.00 H new ATOM 0 HA ARG A 29 6.540 2.829 1.557 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.067 1.026 -0.150 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.868 2.027 -1.344 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.292 1.236 1.202 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.204 0.131 -0.155 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.460 2.896 -0.104 1.00 0.00 H new ATOM 0 HD3 ARG A 29 10.276 1.360 -0.322 1.00 0.00 H new ATOM 0 HE ARG A 29 9.061 2.957 -2.379 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.553 -0.420 -1.412 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.420 -1.025 -3.066 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.879 2.160 -4.486 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.040 0.429 -4.799 1.00 0.00 H new ATOM 411 N ASN A 30 8.102 4.700 1.069 1.00 0.00 N ATOM 412 CA ASN A 30 8.990 5.849 0.848 1.00 0.00 C ATOM 413 C ASN A 30 8.172 7.067 0.409 1.00 0.00 C ATOM 414 O ASN A 30 8.619 7.879 -0.394 1.00 0.00 O ATOM 415 CB ASN A 30 10.058 5.500 -0.202 1.00 0.00 C ATOM 416 CG ASN A 30 11.273 6.424 -0.190 1.00 0.00 C ATOM 417 OD1 ASN A 30 12.199 6.240 -0.974 1.00 0.00 O ATOM 418 ND2 ASN A 30 11.287 7.415 0.693 1.00 0.00 N ATOM 0 H ASN A 30 8.155 4.307 2.009 1.00 0.00 H new ATOM 0 HA ASN A 30 9.496 6.093 1.782 1.00 0.00 H new ATOM 0 HB2 ASN A 30 10.393 4.476 -0.037 1.00 0.00 H new ATOM 0 HB3 ASN A 30 9.602 5.531 -1.192 1.00 0.00 H new ATOM 0 HD21 ASN A 30 12.084 8.051 0.734 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.501 7.541 1.331 1.00 0.00 H new TER 425 ASN A 30