USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 203 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 1 GLY N :NH3+ 143:sc= -0.477 (180deg=-2.92!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 108:sc= -2.03! USER MOD Single : A 21 SER OG : rot 180:sc= -0.015 USER MOD Single : A 23 LYS NZ :NH3+ 167:sc= -0.0153 (180deg=-0.184) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 165:sc= -0.0357 (180deg=-0.24) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.963 6.590 0.867 1.00 0.00 N ATOM 2 CA GLY A 1 6.222 7.785 0.522 1.00 0.00 C ATOM 3 C GLY A 1 5.860 7.815 -0.951 1.00 0.00 C ATOM 4 O GLY A 1 5.543 8.866 -1.500 1.00 0.00 O ATOM 0 H1 GLY A 1 7.688 6.823 1.575 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.313 5.879 1.259 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.421 6.208 0.015 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.313 7.835 1.121 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.816 8.665 0.769 1.00 0.00 H new ATOM 8 N ILE A 2 5.900 6.647 -1.589 1.00 0.00 N ATOM 9 CA ILE A 2 5.567 6.531 -3.007 1.00 0.00 C ATOM 10 C ILE A 2 4.396 5.568 -3.183 1.00 0.00 C ATOM 11 O ILE A 2 4.443 4.444 -2.695 1.00 0.00 O ATOM 12 CB ILE A 2 6.777 6.021 -3.829 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.965 6.983 -3.698 1.00 0.00 C ATOM 14 CG2 ILE A 2 6.401 5.834 -5.294 1.00 0.00 C ATOM 15 CD1 ILE A 2 7.689 8.377 -4.225 1.00 0.00 C ATOM 0 H ILE A 2 6.160 5.766 -1.145 1.00 0.00 H new ATOM 0 HA ILE A 2 5.295 7.521 -3.372 1.00 0.00 H new ATOM 0 HB ILE A 2 7.072 5.052 -3.427 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.250 7.052 -2.648 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.818 6.566 -4.233 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.268 5.475 -5.849 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.593 5.106 -5.372 1.00 0.00 H new ATOM 0 HG23 ILE A 2 6.072 6.787 -5.710 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.576 8.997 -4.097 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.435 8.322 -5.283 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.857 8.816 -3.674 1.00 0.00 H new ATOM 27 N PRO A 3 3.323 5.994 -3.866 1.00 0.00 N ATOM 28 CA PRO A 3 2.138 5.153 -4.080 1.00 0.00 C ATOM 29 C PRO A 3 2.458 3.858 -4.823 1.00 0.00 C ATOM 30 O PRO A 3 2.989 3.882 -5.931 1.00 0.00 O ATOM 31 CB PRO A 3 1.211 6.035 -4.925 1.00 0.00 C ATOM 32 CG PRO A 3 1.691 7.429 -4.704 1.00 0.00 C ATOM 33 CD PRO A 3 3.170 7.327 -4.471 1.00 0.00 C ATOM 0 HA PRO A 3 1.701 4.835 -3.133 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.262 5.763 -5.979 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.172 5.923 -4.617 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.475 8.057 -5.568 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.192 7.882 -3.848 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.731 7.414 -5.401 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.529 8.114 -3.808 1.00 0.00 H new ATOM 41 N CYS A 4 2.130 2.731 -4.202 1.00 0.00 N ATOM 42 CA CYS A 4 2.379 1.425 -4.803 1.00 0.00 C ATOM 43 C CYS A 4 1.200 1.006 -5.674 1.00 0.00 C ATOM 44 O CYS A 4 1.369 0.324 -6.683 1.00 0.00 O ATOM 45 CB CYS A 4 2.638 0.378 -3.716 1.00 0.00 C ATOM 46 SG CYS A 4 3.961 0.849 -2.554 1.00 0.00 S ATOM 0 H CYS A 4 1.691 2.695 -3.282 1.00 0.00 H new ATOM 0 HA CYS A 4 3.266 1.498 -5.433 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.717 0.210 -3.157 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.901 -0.568 -4.189 1.00 0.00 H new ATOM 51 N GLY A 5 0.003 1.418 -5.275 1.00 0.00 N ATOM 52 CA GLY A 5 -1.188 1.075 -6.027 1.00 0.00 C ATOM 53 C GLY A 5 -2.174 0.296 -5.190 1.00 0.00 C ATOM 54 O GLY A 5 -3.385 0.488 -5.299 1.00 0.00 O ATOM 0 H GLY A 5 -0.164 1.984 -4.443 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.662 1.986 -6.393 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.909 0.487 -6.901 1.00 0.00 H new ATOM 58 N GLU A 6 -1.646 -0.582 -4.351 1.00 0.00 N ATOM 59 CA GLU A 6 -2.465 -1.409 -3.474 1.00 0.00 C ATOM 60 C GLU A 6 -3.305 -0.539 -2.545 1.00 0.00 C ATOM 61 O GLU A 6 -2.858 0.518 -2.090 1.00 0.00 O ATOM 62 CB GLU A 6 -1.582 -2.324 -2.627 1.00 0.00 C ATOM 63 CG GLU A 6 -0.550 -3.109 -3.415 1.00 0.00 C ATOM 64 CD GLU A 6 0.475 -3.758 -2.509 1.00 0.00 C ATOM 65 OE1 GLU A 6 1.144 -3.025 -1.751 1.00 0.00 O ATOM 66 OE2 GLU A 6 0.618 -4.999 -2.547 1.00 0.00 O ATOM 0 H GLU A 6 -0.643 -0.742 -4.258 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.123 -2.011 -4.101 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.067 -1.721 -1.879 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.219 -3.025 -2.088 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.050 -3.876 -4.006 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.046 -2.444 -4.117 1.00 0.00 H new ATOM 73 N SER A 7 -4.509 -0.992 -2.250 1.00 0.00 N ATOM 74 CA SER A 7 -5.393 -0.271 -1.358 1.00 0.00 C ATOM 75 C SER A 7 -5.853 -1.205 -0.249 1.00 0.00 C ATOM 76 O SER A 7 -6.370 -2.292 -0.516 1.00 0.00 O ATOM 77 CB SER A 7 -6.595 0.275 -2.119 1.00 0.00 C ATOM 78 OG SER A 7 -6.440 0.084 -3.517 1.00 0.00 O ATOM 0 H SER A 7 -4.897 -1.860 -2.618 1.00 0.00 H new ATOM 0 HA SER A 7 -4.855 0.573 -0.926 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.503 -0.223 -1.778 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.714 1.337 -1.904 1.00 0.00 H new ATOM 0 HG SER A 7 -7.224 0.440 -3.985 1.00 0.00 H new ATOM 84 N CYS A 8 -5.655 -0.776 0.988 1.00 0.00 N ATOM 85 CA CYS A 8 -6.023 -1.567 2.163 1.00 0.00 C ATOM 86 C CYS A 8 -7.533 -1.720 2.280 1.00 0.00 C ATOM 87 O CYS A 8 -8.036 -2.470 3.114 1.00 0.00 O ATOM 88 CB CYS A 8 -5.462 -0.916 3.428 1.00 0.00 C ATOM 89 SG CYS A 8 -3.899 -0.016 3.157 1.00 0.00 S ATOM 0 H CYS A 8 -5.236 0.127 1.210 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.593 -2.562 2.047 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.203 -0.226 3.830 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.301 -1.687 4.182 1.00 0.00 H new ATOM 94 N VAL A 9 -8.240 -1.007 1.429 1.00 0.00 N ATOM 95 CA VAL A 9 -9.692 -1.056 1.400 1.00 0.00 C ATOM 96 C VAL A 9 -10.156 -2.326 0.697 1.00 0.00 C ATOM 97 O VAL A 9 -11.210 -2.875 1.012 1.00 0.00 O ATOM 98 CB VAL A 9 -10.281 0.176 0.674 1.00 0.00 C ATOM 99 CG1 VAL A 9 -11.799 0.199 0.782 1.00 0.00 C ATOM 100 CG2 VAL A 9 -9.686 1.461 1.227 1.00 0.00 C ATOM 0 H VAL A 9 -7.829 -0.378 0.739 1.00 0.00 H new ATOM 0 HA VAL A 9 -10.047 -1.053 2.431 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.018 0.102 -0.381 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -12.187 1.075 0.263 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -12.210 -0.703 0.328 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -12.088 0.241 1.832 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.114 2.315 0.702 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.912 1.538 2.291 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.605 1.452 1.085 1.00 0.00 H new ATOM 110 N TRP A 10 -9.362 -2.775 -0.269 1.00 0.00 N ATOM 111 CA TRP A 10 -9.692 -3.968 -1.033 1.00 0.00 C ATOM 112 C TRP A 10 -8.856 -5.170 -0.601 1.00 0.00 C ATOM 113 O TRP A 10 -9.398 -6.228 -0.290 1.00 0.00 O ATOM 114 CB TRP A 10 -9.481 -3.716 -2.533 1.00 0.00 C ATOM 115 CG TRP A 10 -10.389 -2.673 -3.120 1.00 0.00 C ATOM 116 CD1 TRP A 10 -10.568 -1.390 -2.684 1.00 0.00 C ATOM 117 CD2 TRP A 10 -11.241 -2.829 -4.261 1.00 0.00 C ATOM 118 NE1 TRP A 10 -11.480 -0.742 -3.480 1.00 0.00 N ATOM 119 CE2 TRP A 10 -11.908 -1.604 -4.456 1.00 0.00 C ATOM 120 CE3 TRP A 10 -11.506 -3.887 -5.135 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -12.820 -1.410 -5.489 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -12.413 -3.692 -6.160 1.00 0.00 C ATOM 123 CH2 TRP A 10 -13.060 -2.461 -6.330 1.00 0.00 C ATOM 0 H TRP A 10 -8.486 -2.329 -0.540 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.740 -4.194 -0.839 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -8.447 -3.414 -2.696 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.628 -4.653 -3.071 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.065 -0.950 -1.836 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -11.789 0.223 -3.364 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -11.011 -4.839 -5.012 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -13.321 -0.462 -5.622 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -12.626 -4.502 -6.841 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -13.762 -2.340 -7.141 1.00 0.00 H new ATOM 134 N ILE A 11 -7.534 -5.004 -0.601 1.00 0.00 N ATOM 135 CA ILE A 11 -6.613 -6.081 -0.235 1.00 0.00 C ATOM 136 C ILE A 11 -5.366 -5.505 0.435 1.00 0.00 C ATOM 137 O ILE A 11 -4.818 -4.507 -0.030 1.00 0.00 O ATOM 138 CB ILE A 11 -6.186 -6.898 -1.493 1.00 0.00 C ATOM 139 CG1 ILE A 11 -7.337 -7.775 -2.004 1.00 0.00 C ATOM 140 CG2 ILE A 11 -4.957 -7.759 -1.217 1.00 0.00 C ATOM 141 CD1 ILE A 11 -7.761 -8.863 -1.036 1.00 0.00 C ATOM 0 H ILE A 11 -7.074 -4.129 -0.852 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.130 -6.743 0.460 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.928 -6.175 -2.267 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.196 -7.140 -2.219 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.038 -8.237 -2.945 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.691 -8.313 -2.117 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.124 -7.120 -0.924 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.177 -8.460 -0.412 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -8.578 -9.438 -1.471 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -6.917 -9.524 -0.839 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.093 -8.410 -0.102 1.00 0.00 H new ATOM 153 N PRO A 12 -4.899 -6.127 1.535 1.00 0.00 N ATOM 154 CA PRO A 12 -3.706 -5.670 2.250 1.00 0.00 C ATOM 155 C PRO A 12 -2.486 -5.612 1.335 1.00 0.00 C ATOM 156 O PRO A 12 -2.357 -6.404 0.403 1.00 0.00 O ATOM 157 CB PRO A 12 -3.498 -6.713 3.347 1.00 0.00 C ATOM 158 CG PRO A 12 -4.819 -7.390 3.501 1.00 0.00 C ATOM 159 CD PRO A 12 -5.490 -7.325 2.156 1.00 0.00 C ATOM 0 HA PRO A 12 -3.833 -4.660 2.640 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.721 -7.425 3.070 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.184 -6.245 4.280 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.690 -8.424 3.821 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.423 -6.894 4.261 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.295 -8.221 1.566 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.572 -7.236 2.251 1.00 0.00 H new ATOM 167 N CYS A 13 -1.617 -4.652 1.598 1.00 0.00 N ATOM 168 CA CYS A 13 -0.417 -4.444 0.796 1.00 0.00 C ATOM 169 C CYS A 13 0.513 -5.656 0.823 1.00 0.00 C ATOM 170 O CYS A 13 1.282 -5.840 1.769 1.00 0.00 O ATOM 171 CB CYS A 13 0.343 -3.226 1.317 1.00 0.00 C ATOM 172 SG CYS A 13 -0.718 -1.955 2.075 1.00 0.00 S ATOM 0 H CYS A 13 -1.720 -3.994 2.371 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.738 -4.287 -0.234 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.077 -3.556 2.052 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.897 -2.777 0.493 1.00 0.00 H new ATOM 177 N ILE A 14 0.496 -6.446 -0.234 1.00 0.00 N ATOM 178 CA ILE A 14 1.388 -7.590 -0.322 1.00 0.00 C ATOM 179 C ILE A 14 2.801 -7.052 -0.471 1.00 0.00 C ATOM 180 O ILE A 14 3.777 -7.557 0.119 1.00 0.00 O ATOM 181 CB ILE A 14 1.040 -8.500 -1.522 1.00 0.00 C ATOM 182 CG1 ILE A 14 -0.421 -8.959 -1.445 1.00 0.00 C ATOM 183 CG2 ILE A 14 1.977 -9.702 -1.576 1.00 0.00 C ATOM 184 CD1 ILE A 14 -0.757 -9.744 -0.192 1.00 0.00 C ATOM 0 H ILE A 14 -0.119 -6.320 -1.038 1.00 0.00 H new ATOM 0 HA ILE A 14 1.287 -8.200 0.576 1.00 0.00 H new ATOM 0 HB ILE A 14 1.171 -7.923 -2.437 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -1.069 -8.084 -1.498 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.644 -9.574 -2.317 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.715 -10.330 -2.428 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.006 -9.357 -1.682 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.881 -10.280 -0.657 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.808 -10.032 -0.214 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -0.137 -10.639 -0.146 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.568 -9.126 0.686 1.00 0.00 H new ATOM 196 N SER A 15 2.881 -5.973 -1.238 1.00 0.00 N ATOM 197 CA SER A 15 4.127 -5.287 -1.486 1.00 0.00 C ATOM 198 C SER A 15 4.713 -4.693 -0.207 1.00 0.00 C ATOM 199 O SER A 15 5.758 -4.042 -0.245 1.00 0.00 O ATOM 200 CB SER A 15 3.927 -4.202 -2.526 1.00 0.00 C ATOM 201 OG SER A 15 3.319 -4.727 -3.694 1.00 0.00 O ATOM 0 H SER A 15 2.077 -5.553 -1.704 1.00 0.00 H new ATOM 0 HA SER A 15 4.839 -6.021 -1.863 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.305 -3.407 -2.113 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.888 -3.755 -2.781 1.00 0.00 H new ATOM 0 HG SER A 15 3.198 -4.010 -4.351 1.00 0.00 H new ATOM 207 N SER A 16 4.076 -4.954 0.933 1.00 0.00 N ATOM 208 CA SER A 16 4.608 -4.488 2.200 1.00 0.00 C ATOM 209 C SER A 16 5.972 -5.124 2.389 1.00 0.00 C ATOM 210 O SER A 16 6.902 -4.497 2.894 1.00 0.00 O ATOM 211 CB SER A 16 3.700 -4.847 3.379 1.00 0.00 C ATOM 212 OG SER A 16 2.465 -4.160 3.305 1.00 0.00 O ATOM 0 H SER A 16 3.204 -5.478 1.000 1.00 0.00 H new ATOM 0 HA SER A 16 4.676 -3.400 2.176 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.520 -5.922 3.388 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.201 -4.599 4.315 1.00 0.00 H new ATOM 0 HG SER A 16 1.753 -4.791 3.068 1.00 0.00 H new ATOM 218 N ALA A 17 6.089 -6.371 1.922 1.00 0.00 N ATOM 219 CA ALA A 17 7.351 -7.098 1.999 1.00 0.00 C ATOM 220 C ALA A 17 8.414 -6.413 1.145 1.00 0.00 C ATOM 221 O ALA A 17 9.612 -6.604 1.342 1.00 0.00 O ATOM 222 CB ALA A 17 7.160 -8.541 1.559 1.00 0.00 C ATOM 0 H ALA A 17 5.327 -6.892 1.489 1.00 0.00 H new ATOM 0 HA ALA A 17 7.689 -7.096 3.035 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.111 -9.070 1.622 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.431 -9.026 2.209 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.800 -8.563 0.530 1.00 0.00 H new ATOM 228 N ILE A 18 7.951 -5.619 0.191 1.00 0.00 N ATOM 229 CA ILE A 18 8.826 -4.892 -0.717 1.00 0.00 C ATOM 230 C ILE A 18 9.195 -3.526 -0.145 1.00 0.00 C ATOM 231 O ILE A 18 10.150 -2.888 -0.588 1.00 0.00 O ATOM 232 CB ILE A 18 8.159 -4.689 -2.100 1.00 0.00 C ATOM 233 CG1 ILE A 18 7.400 -5.950 -2.536 1.00 0.00 C ATOM 234 CG2 ILE A 18 9.196 -4.305 -3.149 1.00 0.00 C ATOM 235 CD1 ILE A 18 8.286 -7.153 -2.786 1.00 0.00 C ATOM 0 H ILE A 18 6.957 -5.460 0.024 1.00 0.00 H new ATOM 0 HA ILE A 18 9.727 -5.493 -0.838 1.00 0.00 H new ATOM 0 HB ILE A 18 7.441 -3.874 -2.008 1.00 0.00 H new ATOM 0 HG12 ILE A 18 6.669 -6.204 -1.768 1.00 0.00 H new ATOM 0 HG13 ILE A 18 6.842 -5.728 -3.446 1.00 0.00 H new ATOM 0 HG21 ILE A 18 8.705 -4.167 -4.112 1.00 0.00 H new ATOM 0 HG22 ILE A 18 9.684 -3.376 -2.855 1.00 0.00 H new ATOM 0 HG23 ILE A 18 9.941 -5.096 -3.231 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.672 -8.001 -3.090 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.000 -6.921 -3.576 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.825 -7.404 -1.872 1.00 0.00 H new ATOM 247 N GLY A 19 8.428 -3.075 0.831 1.00 0.00 N ATOM 248 CA GLY A 19 8.688 -1.785 1.425 1.00 0.00 C ATOM 249 C GLY A 19 7.435 -0.945 1.504 1.00 0.00 C ATOM 250 O GLY A 19 7.399 0.071 2.202 1.00 0.00 O ATOM 0 H GLY A 19 7.631 -3.578 1.222 1.00 0.00 H new ATOM 0 HA2 GLY A 19 9.099 -1.921 2.425 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.442 -1.260 0.839 1.00 0.00 H new ATOM 254 N CYS A 20 6.400 -1.368 0.788 1.00 0.00 N ATOM 255 CA CYS A 20 5.132 -0.655 0.791 1.00 0.00 C ATOM 256 C CYS A 20 4.476 -0.795 2.154 1.00 0.00 C ATOM 257 O CYS A 20 4.709 -1.766 2.865 1.00 0.00 O ATOM 258 CB CYS A 20 4.200 -1.181 -0.306 1.00 0.00 C ATOM 259 SG CYS A 20 4.818 -0.908 -2.000 1.00 0.00 S ATOM 0 H CYS A 20 6.415 -2.201 0.199 1.00 0.00 H new ATOM 0 HA CYS A 20 5.324 0.398 0.587 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.045 -2.249 -0.155 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.227 -0.700 -0.203 1.00 0.00 H new ATOM 264 N SER A 21 3.685 0.180 2.536 1.00 0.00 N ATOM 265 CA SER A 21 3.032 0.150 3.827 1.00 0.00 C ATOM 266 C SER A 21 1.711 0.906 3.761 1.00 0.00 C ATOM 267 O SER A 21 1.605 1.926 3.075 1.00 0.00 O ATOM 268 CB SER A 21 3.962 0.748 4.883 1.00 0.00 C ATOM 269 OG SER A 21 5.131 -0.039 5.038 1.00 0.00 O ATOM 0 H SER A 21 3.477 1.004 1.973 1.00 0.00 H new ATOM 0 HA SER A 21 2.814 -0.881 4.105 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.238 1.763 4.596 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.438 0.818 5.836 1.00 0.00 H new ATOM 0 HG SER A 21 5.710 0.365 5.718 1.00 0.00 H new ATOM 275 N CYS A 22 0.703 0.381 4.446 1.00 0.00 N ATOM 276 CA CYS A 22 -0.621 0.986 4.446 1.00 0.00 C ATOM 277 C CYS A 22 -0.599 2.358 5.111 1.00 0.00 C ATOM 278 O CYS A 22 -0.181 2.505 6.260 1.00 0.00 O ATOM 279 CB CYS A 22 -1.628 0.077 5.157 1.00 0.00 C ATOM 280 SG CYS A 22 -3.359 0.628 5.003 1.00 0.00 S ATOM 0 H CYS A 22 0.779 -0.465 5.010 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.928 1.112 3.408 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.541 -0.931 4.753 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.368 0.020 6.214 1.00 0.00 H new ATOM 285 N LYS A 23 -1.055 3.357 4.372 1.00 0.00 N ATOM 286 CA LYS A 23 -1.111 4.727 4.851 1.00 0.00 C ATOM 287 C LYS A 23 -2.396 5.370 4.346 1.00 0.00 C ATOM 288 O LYS A 23 -2.588 5.513 3.140 1.00 0.00 O ATOM 289 CB LYS A 23 0.100 5.524 4.345 1.00 0.00 C ATOM 290 CG LYS A 23 1.446 4.927 4.738 1.00 0.00 C ATOM 291 CD LYS A 23 2.598 5.602 4.003 1.00 0.00 C ATOM 292 CE LYS A 23 2.769 7.052 4.423 1.00 0.00 C ATOM 293 NZ LYS A 23 3.174 7.172 5.851 1.00 0.00 N ATOM 0 H LYS A 23 -1.398 3.239 3.419 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.093 4.729 5.941 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.048 5.592 3.258 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.039 6.541 4.731 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.590 5.031 5.813 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.449 3.860 4.517 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.521 5.057 4.198 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.420 5.554 2.929 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.520 7.527 3.791 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.834 7.589 4.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.492 8.144 6.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.363 6.947 6.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.950 6.509 6.049 1.00 0.00 H new ATOM 307 N SER A 24 -3.274 5.739 5.268 1.00 0.00 N ATOM 308 CA SER A 24 -4.550 6.356 4.916 1.00 0.00 C ATOM 309 C SER A 24 -5.367 5.443 3.990 1.00 0.00 C ATOM 310 O SER A 24 -6.005 5.907 3.048 1.00 0.00 O ATOM 311 CB SER A 24 -4.313 7.719 4.258 1.00 0.00 C ATOM 312 OG SER A 24 -3.491 8.539 5.077 1.00 0.00 O ATOM 0 H SER A 24 -3.127 5.622 6.271 1.00 0.00 H new ATOM 0 HA SER A 24 -5.124 6.503 5.831 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.842 7.581 3.285 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.268 8.214 4.082 1.00 0.00 H new ATOM 0 HG SER A 24 -3.351 9.404 4.638 1.00 0.00 H new ATOM 318 N LYS A 25 -5.328 4.138 4.288 1.00 0.00 N ATOM 319 CA LYS A 25 -6.047 3.109 3.520 1.00 0.00 C ATOM 320 C LYS A 25 -5.418 2.839 2.149 1.00 0.00 C ATOM 321 O LYS A 25 -5.903 1.988 1.401 1.00 0.00 O ATOM 322 CB LYS A 25 -7.530 3.467 3.356 1.00 0.00 C ATOM 323 CG LYS A 25 -8.344 3.319 4.632 1.00 0.00 C ATOM 324 CD LYS A 25 -8.355 1.878 5.122 1.00 0.00 C ATOM 325 CE LYS A 25 -9.242 1.708 6.347 1.00 0.00 C ATOM 326 NZ LYS A 25 -10.671 2.004 6.046 1.00 0.00 N ATOM 0 H LYS A 25 -4.795 3.763 5.072 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.965 2.191 4.102 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.609 4.495 3.004 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.964 2.832 2.584 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.930 3.965 5.406 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.367 3.652 4.453 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.707 1.225 4.324 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.338 1.567 5.363 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.154 0.688 6.720 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.894 2.369 7.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.270 1.640 6.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.802 3.032 5.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.939 1.547 5.151 1.00 0.00 H new ATOM 340 N VAL A 26 -4.333 3.530 1.832 1.00 0.00 N ATOM 341 CA VAL A 26 -3.643 3.326 0.565 1.00 0.00 C ATOM 342 C VAL A 26 -2.216 2.870 0.842 1.00 0.00 C ATOM 343 O VAL A 26 -1.587 3.336 1.783 1.00 0.00 O ATOM 344 CB VAL A 26 -3.627 4.607 -0.300 1.00 0.00 C ATOM 345 CG1 VAL A 26 -3.057 4.319 -1.683 1.00 0.00 C ATOM 346 CG2 VAL A 26 -5.023 5.203 -0.411 1.00 0.00 C ATOM 0 H VAL A 26 -3.911 4.237 2.434 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.183 2.563 0.004 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.982 5.336 0.191 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.056 5.235 -2.274 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.037 3.948 -1.586 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.670 3.567 -2.180 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.986 6.103 -1.024 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.693 4.477 -0.872 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.391 5.456 0.583 1.00 0.00 H new ATOM 356 N CYS A 27 -1.715 1.938 0.060 1.00 0.00 N ATOM 357 CA CYS A 27 -0.374 1.421 0.277 1.00 0.00 C ATOM 358 C CYS A 27 0.689 2.278 -0.408 1.00 0.00 C ATOM 359 O CYS A 27 0.664 2.471 -1.629 1.00 0.00 O ATOM 360 CB CYS A 27 -0.299 -0.019 -0.213 1.00 0.00 C ATOM 361 SG CYS A 27 -1.607 -1.082 0.479 1.00 0.00 S ATOM 0 H CYS A 27 -2.210 1.522 -0.729 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.167 1.455 1.347 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.369 -0.030 -1.301 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.674 -0.435 0.048 1.00 0.00 H new ATOM 366 N TYR A 28 1.637 2.769 0.384 1.00 0.00 N ATOM 367 CA TYR A 28 2.729 3.582 -0.133 1.00 0.00 C ATOM 368 C TYR A 28 4.060 3.023 0.332 1.00 0.00 C ATOM 369 O TYR A 28 4.234 2.703 1.508 1.00 0.00 O ATOM 370 CB TYR A 28 2.658 5.039 0.338 1.00 0.00 C ATOM 371 CG TYR A 28 1.382 5.783 0.011 1.00 0.00 C ATOM 372 CD1 TYR A 28 0.250 5.652 0.803 1.00 0.00 C ATOM 373 CD2 TYR A 28 1.318 6.636 -1.081 1.00 0.00 C ATOM 374 CE1 TYR A 28 -0.906 6.348 0.517 1.00 0.00 C ATOM 375 CE2 TYR A 28 0.164 7.334 -1.377 1.00 0.00 C ATOM 376 CZ TYR A 28 -0.945 7.187 -0.575 1.00 0.00 C ATOM 377 OH TYR A 28 -2.095 7.883 -0.865 1.00 0.00 O ATOM 0 H TYR A 28 1.669 2.616 1.392 1.00 0.00 H new ATOM 0 HA TYR A 28 2.638 3.555 -1.219 1.00 0.00 H new ATOM 0 HB2 TYR A 28 2.798 5.057 1.419 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.494 5.583 -0.101 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.275 4.993 1.659 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.187 6.756 -1.711 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.777 6.236 1.146 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.132 7.992 -2.233 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.953 8.429 -1.666 1.00 0.00 H new ATOM 387 N ARG A 29 5.005 2.950 -0.578 1.00 0.00 N ATOM 388 CA ARG A 29 6.340 2.480 -0.265 1.00 0.00 C ATOM 389 C ARG A 29 7.122 3.663 0.272 1.00 0.00 C ATOM 390 O ARG A 29 7.618 4.484 -0.507 1.00 0.00 O ATOM 391 CB ARG A 29 7.016 1.893 -1.516 1.00 0.00 C ATOM 392 CG ARG A 29 8.283 1.088 -1.237 1.00 0.00 C ATOM 393 CD ARG A 29 9.503 1.977 -1.049 1.00 0.00 C ATOM 394 NE ARG A 29 9.809 2.746 -2.256 1.00 0.00 N ATOM 395 CZ ARG A 29 10.786 3.651 -2.342 1.00 0.00 C ATOM 396 NH1 ARG A 29 11.533 3.937 -1.280 1.00 0.00 N ATOM 397 NH2 ARG A 29 11.004 4.281 -3.493 1.00 0.00 N ATOM 0 H ARG A 29 4.873 3.214 -1.554 1.00 0.00 H new ATOM 0 HA ARG A 29 6.302 1.684 0.479 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.301 1.252 -2.032 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.262 2.709 -2.196 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.136 0.482 -0.343 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.462 0.399 -2.062 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.330 2.660 -0.217 1.00 0.00 H new ATOM 0 HD3 ARG A 29 10.363 1.362 -0.783 1.00 0.00 H new ATOM 0 HE ARG A 29 9.239 2.579 -3.085 1.00 0.00 H new ATOM 0 HH11 ARG A 29 11.361 3.464 -0.393 1.00 0.00 H new ATOM 0 HH12 ARG A 29 12.278 4.630 -1.352 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.425 4.072 -4.306 1.00 0.00 H new ATOM 0 HH22 ARG A 29 11.750 4.973 -3.562 1.00 0.00 H new