USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 227 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 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.154 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 115:sc= 0.963 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.0105 USER MOD ----------------------------------------------------------------- ATOM 46 N CYS A 4 9.188 8.798 8.098 1.00 0.00 N ATOM 47 CA CYS A 4 8.323 7.685 7.648 1.00 0.00 C ATOM 48 C CYS A 4 7.579 7.055 8.875 1.00 0.00 C ATOM 49 O CYS A 4 7.940 7.283 10.038 1.00 0.00 O ATOM 50 CB CYS A 4 9.136 6.617 6.917 1.00 0.00 C ATOM 51 SG CYS A 4 10.321 5.615 7.822 1.00 0.00 S ATOM 0 HA CYS A 4 7.587 8.085 6.950 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.427 5.935 6.447 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.679 7.116 6.114 1.00 0.00 H new ATOM 56 N ILE A 5 6.527 6.239 8.588 1.00 0.00 N ATOM 57 CA ILE A 5 5.711 5.600 9.694 1.00 0.00 C ATOM 58 C ILE A 5 5.957 4.080 9.567 1.00 0.00 C ATOM 59 O ILE A 5 5.241 3.362 8.866 1.00 0.00 O ATOM 60 CB ILE A 5 4.160 5.879 9.627 1.00 0.00 C ATOM 61 CG1 ILE A 5 3.887 7.378 9.414 1.00 0.00 C ATOM 62 CG2 ILE A 5 3.466 5.390 10.944 1.00 0.00 C ATOM 63 CD1 ILE A 5 2.493 7.648 8.896 1.00 0.00 C ATOM 0 H ILE A 5 6.221 6.006 7.643 1.00 0.00 H new ATOM 0 HA ILE A 5 6.029 6.029 10.644 1.00 0.00 H new ATOM 0 HB ILE A 5 3.748 5.328 8.782 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.029 7.907 10.357 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.616 7.780 8.710 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.396 5.588 10.886 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.631 4.320 11.066 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.888 5.922 11.797 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.355 8.721 8.764 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.357 7.144 7.939 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.760 7.273 9.611 1.00 0.00 H new ATOM 75 N ALA A 6 6.974 3.558 10.261 1.00 0.00 N ATOM 76 CA ALA A 6 7.385 2.128 10.075 1.00 0.00 C ATOM 77 C ALA A 6 6.495 1.095 10.869 1.00 0.00 C ATOM 78 O ALA A 6 6.905 -0.037 11.145 1.00 0.00 O ATOM 79 CB ALA A 6 8.847 2.029 10.549 1.00 0.00 C ATOM 0 H ALA A 6 7.527 4.075 10.945 1.00 0.00 H new ATOM 0 HA ALA A 6 7.260 1.864 9.025 1.00 0.00 H new ATOM 0 HB1 ALA A 6 9.198 1.003 10.435 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.469 2.694 9.951 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.910 2.319 11.598 1.00 0.00 H new ATOM 85 N GLU A 7 5.278 1.529 11.224 1.00 0.00 N ATOM 86 CA GLU A 7 4.369 0.836 12.153 1.00 0.00 C ATOM 87 C GLU A 7 3.239 0.052 11.461 1.00 0.00 C ATOM 88 O GLU A 7 2.821 0.322 10.334 1.00 0.00 O ATOM 89 CB GLU A 7 3.777 1.929 13.092 1.00 0.00 C ATOM 90 CG GLU A 7 4.772 2.644 14.036 1.00 0.00 C ATOM 91 CD GLU A 7 4.109 3.744 14.866 1.00 0.00 C ATOM 92 OE1 GLU A 7 4.082 4.926 14.524 1.00 0.00 O ATOM 93 OE2 GLU A 7 3.549 3.258 16.020 1.00 0.00 O ATOM 0 H GLU A 7 4.885 2.398 10.863 1.00 0.00 H new ATOM 0 HA GLU A 7 4.935 0.080 12.697 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.292 2.684 12.473 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.999 1.469 13.702 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.223 1.911 14.705 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.580 3.076 13.446 1.00 0.00 H new ATOM 101 N ASP A 8 2.748 -0.928 12.241 1.00 0.00 N ATOM 102 CA ASP A 8 1.503 -1.658 11.942 1.00 0.00 C ATOM 103 C ASP A 8 0.527 -1.069 12.981 1.00 0.00 C ATOM 104 O ASP A 8 0.706 -1.066 14.206 1.00 0.00 O ATOM 105 CB ASP A 8 1.559 -3.180 12.116 1.00 0.00 C ATOM 106 CG ASP A 8 2.432 -3.889 11.066 1.00 0.00 C ATOM 107 OD1 ASP A 8 3.550 -3.503 10.731 1.00 0.00 O ATOM 108 OD2 ASP A 8 1.812 -4.992 10.540 1.00 0.00 O ATOM 0 H ASP A 8 3.205 -1.237 13.099 1.00 0.00 H new ATOM 0 HA ASP A 8 1.239 -1.535 10.892 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.943 -3.410 13.110 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.547 -3.581 12.065 1.00 0.00 H new ATOM 114 N TYR A 9 -0.516 -0.547 12.364 1.00 0.00 N ATOM 115 CA TYR A 9 -1.576 0.318 12.976 1.00 0.00 C ATOM 116 C TYR A 9 -0.955 1.576 13.728 1.00 0.00 C ATOM 117 O TYR A 9 -1.410 1.972 14.805 1.00 0.00 O ATOM 118 CB TYR A 9 -2.459 -0.605 13.892 1.00 0.00 C ATOM 119 CG TYR A 9 -3.150 -1.792 13.155 1.00 0.00 C ATOM 120 CD1 TYR A 9 -4.250 -1.564 12.318 1.00 0.00 C ATOM 121 CD2 TYR A 9 -2.580 -3.074 13.194 1.00 0.00 C ATOM 122 CE1 TYR A 9 -4.782 -2.602 11.551 1.00 0.00 C ATOM 123 CE2 TYR A 9 -3.103 -4.104 12.411 1.00 0.00 C ATOM 124 CZ TYR A 9 -4.225 -3.875 11.627 1.00 0.00 C ATOM 125 OH TYR A 9 -4.748 -4.903 10.894 1.00 0.00 O ATOM 0 H TYR A 9 -0.680 -0.707 11.370 1.00 0.00 H new ATOM 0 HA TYR A 9 -2.211 0.761 12.209 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -1.834 -1.006 14.690 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.227 0.006 14.366 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.689 -0.579 12.266 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -1.731 -3.265 13.834 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -5.624 -2.418 10.900 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.635 -5.078 12.415 1.00 0.00 H new ATOM 0 HH TYR A 9 -4.237 -5.721 11.067 1.00 0.00 H new ATOM 135 N GLY A 10 0.041 2.240 13.081 1.00 0.00 N ATOM 136 CA GLY A 10 0.606 3.569 13.465 1.00 0.00 C ATOM 137 C GLY A 10 -0.364 4.741 13.294 1.00 0.00 C ATOM 138 O GLY A 10 -1.520 4.538 12.949 1.00 0.00 O ATOM 0 H GLY A 10 0.489 1.854 12.250 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.926 3.527 14.506 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.496 3.759 12.865 1.00 0.00 H new ATOM 142 N LYS A 11 0.092 5.975 13.522 1.00 0.00 N ATOM 143 CA LYS A 11 -0.711 7.179 13.128 1.00 0.00 C ATOM 144 C LYS A 11 -0.160 7.656 11.749 1.00 0.00 C ATOM 145 O LYS A 11 1.047 7.859 11.593 1.00 0.00 O ATOM 146 CB LYS A 11 -0.616 8.358 14.119 1.00 0.00 C ATOM 147 CG LYS A 11 -0.876 8.048 15.612 1.00 0.00 C ATOM 148 CD LYS A 11 -0.844 9.279 16.548 1.00 0.00 C ATOM 149 CE LYS A 11 -1.976 10.317 16.381 1.00 0.00 C ATOM 150 NZ LYS A 11 -3.309 9.796 16.743 1.00 0.00 N ATOM 0 H LYS A 11 0.987 6.185 13.964 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.760 6.884 13.105 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.380 8.793 14.033 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.326 9.123 13.804 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.849 7.565 15.704 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.131 7.330 15.954 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.861 8.922 17.578 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.108 9.790 16.403 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.755 11.187 16.999 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.996 10.658 15.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.021 10.542 16.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.540 8.983 16.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.306 9.496 17.739 1.00 0.00 H new ATOM 163 N CYS A 12 -1.072 7.867 10.803 1.00 0.00 N ATOM 164 CA CYS A 12 -0.790 8.526 9.490 1.00 0.00 C ATOM 165 C CYS A 12 -1.892 9.564 9.170 1.00 0.00 C ATOM 166 O CYS A 12 -2.858 9.747 9.923 1.00 0.00 O ATOM 167 CB CYS A 12 -0.730 7.472 8.352 1.00 0.00 C ATOM 168 SG CYS A 12 -2.173 6.462 8.179 1.00 0.00 S ATOM 0 H CYS A 12 -2.047 7.588 10.910 1.00 0.00 H new ATOM 0 HA CYS A 12 0.175 9.028 9.560 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.554 7.989 7.409 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.129 6.823 8.525 1.00 0.00 H new ATOM 173 N THR A 13 -1.722 10.286 8.041 1.00 0.00 N ATOM 174 CA THR A 13 -2.798 11.230 7.583 1.00 0.00 C ATOM 175 C THR A 13 -2.864 11.199 6.025 1.00 0.00 C ATOM 176 O THR A 13 -1.883 10.959 5.309 1.00 0.00 O ATOM 177 CB THR A 13 -2.569 12.728 8.097 1.00 0.00 C ATOM 178 OG1 THR A 13 -1.987 13.561 7.100 1.00 0.00 O ATOM 179 CG2 THR A 13 -1.613 12.932 9.296 1.00 0.00 C ATOM 0 H THR A 13 -0.895 10.248 7.445 1.00 0.00 H new ATOM 0 HA THR A 13 -3.742 10.897 8.014 1.00 0.00 H new ATOM 0 HB THR A 13 -3.590 12.981 8.382 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.867 14.465 7.458 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.552 13.993 9.536 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.991 12.385 10.160 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.621 12.561 9.038 1.00 0.00 H new ATOM 187 N TRP A 14 -4.068 11.555 5.535 1.00 0.00 N ATOM 188 CA TRP A 14 -4.314 11.844 4.094 1.00 0.00 C ATOM 189 C TRP A 14 -3.793 13.296 3.853 1.00 0.00 C ATOM 190 O TRP A 14 -4.403 14.281 4.288 1.00 0.00 O ATOM 191 CB TRP A 14 -5.823 11.732 3.747 1.00 0.00 C ATOM 192 CG TRP A 14 -6.488 10.342 3.768 1.00 0.00 C ATOM 193 CD1 TRP A 14 -5.884 9.066 3.618 1.00 0.00 C ATOM 194 CD2 TRP A 14 -7.850 10.092 3.856 1.00 0.00 C ATOM 195 NE1 TRP A 14 -6.843 8.037 3.587 1.00 0.00 N ATOM 196 CE2 TRP A 14 -8.053 8.695 3.738 1.00 0.00 C ATOM 197 CE3 TRP A 14 -8.958 10.964 4.034 1.00 0.00 C ATOM 198 CZ2 TRP A 14 -9.363 8.158 3.795 1.00 0.00 C ATOM 199 CZ3 TRP A 14 -10.239 10.412 4.091 1.00 0.00 C ATOM 200 CH2 TRP A 14 -10.438 9.031 3.970 1.00 0.00 C ATOM 0 H TRP A 14 -4.899 11.652 6.118 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.801 11.125 3.456 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.370 12.370 4.441 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.965 12.151 2.751 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.819 8.905 3.538 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -6.684 7.035 3.478 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.812 12.030 4.123 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -9.527 7.094 3.705 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -11.091 11.061 4.231 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -11.442 8.634 4.013 1.00 0.00 H new ATOM 211 N GLY A 15 -2.619 13.390 3.208 1.00 0.00 N ATOM 212 CA GLY A 15 -1.841 14.653 3.119 1.00 0.00 C ATOM 213 C GLY A 15 -0.907 14.752 4.353 1.00 0.00 C ATOM 214 O GLY A 15 -1.104 15.597 5.229 1.00 0.00 O ATOM 0 H GLY A 15 -2.178 12.602 2.734 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.255 14.672 2.200 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.514 15.510 3.085 1.00 0.00 H new ATOM 218 N GLY A 16 0.081 13.847 4.395 1.00 0.00 N ATOM 219 CA GLY A 16 0.929 13.605 5.581 1.00 0.00 C ATOM 220 C GLY A 16 2.061 12.630 5.242 1.00 0.00 C ATOM 221 O GLY A 16 2.502 12.478 4.095 1.00 0.00 O ATOM 0 H GLY A 16 0.320 13.254 3.600 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.347 14.547 5.935 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.323 13.200 6.392 1.00 0.00 H new ATOM 225 N THR A 17 2.504 11.948 6.302 1.00 0.00 N ATOM 226 CA THR A 17 3.433 10.790 6.159 1.00 0.00 C ATOM 227 C THR A 17 2.534 9.527 5.879 1.00 0.00 C ATOM 228 O THR A 17 1.428 9.343 6.425 1.00 0.00 O ATOM 229 CB THR A 17 4.324 10.560 7.443 1.00 0.00 C ATOM 230 OG1 THR A 17 4.695 11.803 8.034 1.00 0.00 O ATOM 231 CG2 THR A 17 5.637 9.831 7.100 1.00 0.00 C ATOM 0 H THR A 17 2.246 12.163 7.265 1.00 0.00 H new ATOM 0 HA THR A 17 4.133 10.980 5.346 1.00 0.00 H new ATOM 0 HB THR A 17 3.721 9.961 8.126 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.245 11.637 8.828 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.223 9.691 8.008 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.410 8.859 6.661 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.208 10.426 6.388 1.00 0.00 H new ATOM 239 N LYS A 18 3.112 8.685 5.002 1.00 0.00 N ATOM 240 CA LYS A 18 2.640 7.302 4.707 1.00 0.00 C ATOM 241 C LYS A 18 3.596 6.339 5.456 1.00 0.00 C ATOM 242 O LYS A 18 4.579 6.701 6.125 1.00 0.00 O ATOM 243 CB LYS A 18 2.618 6.995 3.177 1.00 0.00 C ATOM 244 CG LYS A 18 2.094 8.075 2.199 1.00 0.00 C ATOM 245 CD LYS A 18 2.052 7.643 0.718 1.00 0.00 C ATOM 246 CE LYS A 18 0.973 6.593 0.382 1.00 0.00 C ATOM 247 NZ LYS A 18 0.963 6.274 -1.057 1.00 0.00 N ATOM 0 H LYS A 18 3.938 8.944 4.463 1.00 0.00 H new ATOM 0 HA LYS A 18 1.610 7.179 5.042 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.636 6.747 2.877 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.015 6.099 3.030 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.090 8.366 2.506 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.724 8.960 2.287 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.885 8.526 0.101 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.028 7.242 0.443 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.156 5.685 0.956 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.006 6.967 0.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.227 5.565 -1.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.765 7.137 -1.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.890 5.894 -1.335 1.00 0.00 H new ATOM 260 N CYS A 19 3.267 5.052 5.350 1.00 0.00 N ATOM 261 CA CYS A 19 3.930 4.041 6.210 1.00 0.00 C ATOM 262 C CYS A 19 5.224 3.573 5.440 1.00 0.00 C ATOM 263 O CYS A 19 5.259 3.329 4.230 1.00 0.00 O ATOM 264 CB CYS A 19 2.834 3.016 6.575 1.00 0.00 C ATOM 265 SG CYS A 19 1.451 3.976 7.255 1.00 0.00 S ATOM 0 H CYS A 19 2.571 4.681 4.703 1.00 0.00 H new ATOM 0 HA CYS A 19 4.320 4.365 7.175 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.521 2.451 5.697 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.203 2.294 7.304 1.00 0.00 H new ATOM 270 N CYS A 20 6.307 3.597 6.240 1.00 0.00 N ATOM 271 CA CYS A 20 7.742 3.556 5.838 1.00 0.00 C ATOM 272 C CYS A 20 8.182 2.527 4.757 1.00 0.00 C ATOM 273 O CYS A 20 8.878 2.927 3.819 1.00 0.00 O ATOM 274 CB CYS A 20 8.593 3.220 7.088 1.00 0.00 C ATOM 275 SG CYS A 20 10.276 3.837 6.883 1.00 0.00 S ATOM 0 H CYS A 20 6.205 3.649 7.254 1.00 0.00 H new ATOM 0 HA CYS A 20 7.893 4.541 5.396 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.141 3.665 7.975 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.610 2.142 7.246 1.00 0.00 H new ATOM 280 N ARG A 21 7.845 1.236 4.907 1.00 0.00 N ATOM 281 CA ARG A 21 8.400 0.127 4.055 1.00 0.00 C ATOM 282 C ARG A 21 7.538 -0.170 2.784 1.00 0.00 C ATOM 283 O ARG A 21 7.366 -1.309 2.335 1.00 0.00 O ATOM 284 CB ARG A 21 8.489 -1.136 4.964 1.00 0.00 C ATOM 285 CG ARG A 21 9.423 -1.068 6.201 1.00 0.00 C ATOM 286 CD ARG A 21 9.143 -2.162 7.251 1.00 0.00 C ATOM 287 NE ARG A 21 7.854 -1.909 7.982 1.00 0.00 N ATOM 288 CZ ARG A 21 6.946 -2.699 8.403 1.00 0.00 C ATOM 289 NH1 ARG A 21 7.007 -4.018 8.259 1.00 0.00 N ATOM 290 NH2 ARG A 21 5.894 -2.183 9.009 1.00 0.00 N ATOM 0 H ARG A 21 7.184 0.914 5.614 1.00 0.00 H new ATOM 0 HA ARG A 21 9.377 0.425 3.674 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.484 -1.369 5.315 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.812 -1.973 4.345 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.458 -1.152 5.869 1.00 0.00 H new ATOM 0 HG3 ARG A 21 9.318 -0.090 6.671 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.100 -3.135 6.761 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.966 -2.201 7.965 1.00 0.00 H new ATOM 0 HE ARG A 21 7.672 -0.924 8.177 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.808 -4.444 7.793 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.253 -4.605 8.615 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.821 -1.173 9.132 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.154 -2.794 9.355 1.00 0.00 H new ATOM 303 N GLY A 22 7.004 0.919 2.233 1.00 0.00 N ATOM 304 CA GLY A 22 5.970 0.895 1.170 1.00 0.00 C ATOM 305 C GLY A 22 4.641 0.274 1.635 1.00 0.00 C ATOM 306 O GLY A 22 4.167 -0.723 1.084 1.00 0.00 O ATOM 0 H GLY A 22 7.274 1.863 2.509 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.788 1.913 0.826 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.348 0.333 0.316 1.00 0.00 H new ATOM 310 N ARG A 23 4.106 0.885 2.692 1.00 0.00 N ATOM 311 CA ARG A 23 2.972 0.352 3.460 1.00 0.00 C ATOM 312 C ARG A 23 1.768 1.351 3.286 1.00 0.00 C ATOM 313 O ARG A 23 1.948 2.577 3.459 1.00 0.00 O ATOM 314 CB ARG A 23 3.376 0.193 4.949 1.00 0.00 C ATOM 315 CG ARG A 23 4.443 -0.824 5.392 1.00 0.00 C ATOM 316 CD ARG A 23 4.354 -2.273 4.881 1.00 0.00 C ATOM 317 NE ARG A 23 3.137 -2.985 5.386 1.00 0.00 N ATOM 318 CZ ARG A 23 2.836 -4.224 5.359 1.00 0.00 C ATOM 319 NH1 ARG A 23 3.633 -5.156 4.844 1.00 0.00 N ATOM 320 NH2 ARG A 23 1.677 -4.601 5.863 1.00 0.00 N ATOM 0 H ARG A 23 4.450 1.777 3.047 1.00 0.00 H new ATOM 0 HA ARG A 23 2.678 -0.634 3.100 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.711 1.172 5.292 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.466 -0.044 5.500 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.415 -0.430 5.096 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.432 -0.859 6.481 1.00 0.00 H new ATOM 0 HD2 ARG A 23 4.344 -2.271 3.791 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.245 -2.819 5.190 1.00 0.00 H new ATOM 0 HE ARG A 23 2.438 -2.383 5.821 1.00 0.00 H new ATOM 0 HH11 ARG A 23 4.534 -4.893 4.445 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.343 -6.134 4.848 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.045 -3.907 6.262 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.413 -5.586 5.853 1.00 0.00 H new ATOM 333 N PRO A 24 0.524 0.865 2.970 1.00 0.00 N ATOM 334 CA PRO A 24 -0.689 1.717 2.895 1.00 0.00 C ATOM 335 C PRO A 24 -1.202 2.172 4.295 1.00 0.00 C ATOM 336 O PRO A 24 -0.504 2.053 5.309 1.00 0.00 O ATOM 337 CB PRO A 24 -1.651 0.797 2.101 1.00 0.00 C ATOM 338 CG PRO A 24 -1.295 -0.622 2.538 1.00 0.00 C ATOM 339 CD PRO A 24 0.219 -0.565 2.725 1.00 0.00 C ATOM 0 HA PRO A 24 -0.543 2.684 2.413 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.692 1.029 2.324 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.520 0.923 1.026 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.804 -0.898 3.462 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.580 -1.358 1.786 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.536 -1.185 3.563 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.740 -0.933 1.841 1.00 0.00 H new ATOM 347 N CYS A 25 -2.415 2.736 4.323 1.00 0.00 N ATOM 348 CA CYS A 25 -3.050 3.199 5.577 1.00 0.00 C ATOM 349 C CYS A 25 -4.555 2.802 5.554 1.00 0.00 C ATOM 350 O CYS A 25 -5.270 3.049 4.576 1.00 0.00 O ATOM 351 CB CYS A 25 -2.848 4.737 5.720 1.00 0.00 C ATOM 352 SG CYS A 25 -1.588 5.014 6.947 1.00 0.00 S ATOM 0 H CYS A 25 -2.985 2.886 3.490 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.590 2.726 6.445 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.553 5.173 4.766 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.780 5.218 6.016 1.00 0.00 H new ATOM 357 N ARG A 26 -5.017 2.183 6.666 1.00 0.00 N ATOM 358 CA ARG A 26 -6.463 1.934 6.920 1.00 0.00 C ATOM 359 C ARG A 26 -6.824 2.982 7.997 1.00 0.00 C ATOM 360 O ARG A 26 -6.211 3.012 9.074 1.00 0.00 O ATOM 361 CB ARG A 26 -6.737 0.462 7.371 1.00 0.00 C ATOM 362 CG ARG A 26 -6.448 0.008 8.829 1.00 0.00 C ATOM 363 CD ARG A 26 -7.629 0.235 9.799 1.00 0.00 C ATOM 364 NE ARG A 26 -7.255 -0.089 11.194 1.00 0.00 N ATOM 365 CZ ARG A 26 -8.015 0.173 12.273 1.00 0.00 C ATOM 366 NH1 ARG A 26 -9.210 0.759 12.219 1.00 0.00 N ATOM 367 NH2 ARG A 26 -7.545 -0.170 13.458 1.00 0.00 N ATOM 0 H ARG A 26 -4.407 1.843 7.409 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.079 2.039 6.027 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -7.790 0.258 7.175 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.159 -0.187 6.713 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -6.191 -1.051 8.826 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -5.576 0.546 9.201 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -7.955 1.273 9.740 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -8.475 -0.382 9.495 1.00 0.00 H new ATOM 0 HE ARG A 26 -6.355 -0.544 11.349 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -9.601 1.038 11.319 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -9.734 0.928 13.077 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -6.632 -0.619 13.534 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -8.095 0.014 14.297 1.00 0.00 H new ATOM 380 N CYS A 27 -7.796 3.864 7.714 1.00 0.00 N ATOM 381 CA CYS A 27 -8.010 5.035 8.593 1.00 0.00 C ATOM 382 C CYS A 27 -8.824 4.679 9.882 1.00 0.00 C ATOM 383 O CYS A 27 -9.416 3.604 10.035 1.00 0.00 O ATOM 384 CB CYS A 27 -8.759 6.121 7.795 1.00 0.00 C ATOM 385 SG CYS A 27 -7.813 6.617 6.356 1.00 0.00 S ATOM 0 H CYS A 27 -8.427 3.799 6.915 1.00 0.00 H new ATOM 0 HA CYS A 27 -7.033 5.392 8.920 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.733 5.743 7.483 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.942 6.986 8.432 1.00 0.00 H new ATOM 390 N SER A 28 -8.858 5.666 10.797 1.00 0.00 N ATOM 391 CA SER A 28 -9.729 5.681 12.006 1.00 0.00 C ATOM 392 C SER A 28 -11.260 5.630 11.671 1.00 0.00 C ATOM 393 O SER A 28 -11.695 5.542 10.516 1.00 0.00 O ATOM 394 CB SER A 28 -9.311 6.975 12.764 1.00 0.00 C ATOM 395 OG SER A 28 -8.027 6.806 13.358 1.00 0.00 O ATOM 0 H SER A 28 -8.271 6.497 10.722 1.00 0.00 H new ATOM 0 HA SER A 28 -9.589 4.788 12.615 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.292 7.819 12.074 1.00 0.00 H new ATOM 0 HB3 SER A 28 -10.047 7.208 13.533 1.00 0.00 H new ATOM 0 HG SER A 28 -7.390 7.423 12.941 1.00 0.00 H new ATOM 401 N MET A 29 -12.071 5.655 12.738 1.00 0.00 N ATOM 402 CA MET A 29 -13.553 5.464 12.683 1.00 0.00 C ATOM 403 C MET A 29 -14.317 6.584 11.908 1.00 0.00 C ATOM 404 O MET A 29 -15.308 6.283 11.237 1.00 0.00 O ATOM 405 CB MET A 29 -14.069 5.428 14.150 1.00 0.00 C ATOM 406 CG MET A 29 -13.795 4.115 14.906 1.00 0.00 C ATOM 407 SD MET A 29 -14.463 4.211 16.583 1.00 0.00 S ATOM 408 CE MET A 29 -16.182 3.719 16.331 1.00 0.00 C ATOM 0 H MET A 29 -11.724 5.810 13.685 1.00 0.00 H new ATOM 0 HA MET A 29 -13.745 4.539 12.139 1.00 0.00 H new ATOM 0 HB2 MET A 29 -13.610 6.249 14.701 1.00 0.00 H new ATOM 0 HB3 MET A 29 -15.144 5.609 14.145 1.00 0.00 H new ATOM 0 HG2 MET A 29 -14.248 3.279 14.373 1.00 0.00 H new ATOM 0 HG3 MET A 29 -12.722 3.925 14.944 1.00 0.00 H new ATOM 0 HE1 MET A 29 -16.709 3.735 17.285 1.00 0.00 H new ATOM 0 HE2 MET A 29 -16.661 4.413 15.640 1.00 0.00 H new ATOM 0 HE3 MET A 29 -16.215 2.712 15.915 1.00 0.00 H new ATOM 418 N ILE A 30 -13.862 7.844 12.007 1.00 0.00 N ATOM 419 CA ILE A 30 -14.473 8.999 11.268 1.00 0.00 C ATOM 420 C ILE A 30 -14.086 8.971 9.745 1.00 0.00 C ATOM 421 O ILE A 30 -14.980 9.161 8.915 1.00 0.00 O ATOM 422 CB ILE A 30 -14.041 10.378 11.924 1.00 0.00 C ATOM 423 CG1 ILE A 30 -12.513 10.505 12.257 1.00 0.00 C ATOM 424 CG2 ILE A 30 -14.857 10.551 13.234 1.00 0.00 C ATOM 425 CD1 ILE A 30 -12.024 11.926 12.580 1.00 0.00 C ATOM 0 H ILE A 30 -13.068 8.106 12.592 1.00 0.00 H new ATOM 0 HA ILE A 30 -15.556 8.903 11.342 1.00 0.00 H new ATOM 0 HB ILE A 30 -14.243 11.155 11.187 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -12.289 9.860 13.107 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -11.941 10.126 11.410 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -14.583 11.492 13.712 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -15.922 10.558 13.001 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -14.639 9.724 13.910 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -10.956 11.903 12.795 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -12.208 12.577 11.725 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -12.561 12.307 13.449 1.00 0.00 H new ATOM 437 N GLY A 31 -12.813 8.736 9.382 1.00 0.00 N ATOM 438 CA GLY A 31 -12.336 8.811 7.976 1.00 0.00 C ATOM 439 C GLY A 31 -10.992 9.549 7.816 1.00 0.00 C ATOM 440 O GLY A 31 -10.054 9.016 7.219 1.00 0.00 O ATOM 0 H GLY A 31 -12.081 8.489 10.048 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.234 7.800 7.582 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.091 9.314 7.372 1.00 0.00 H new ATOM 444 N THR A 32 -10.919 10.777 8.355 1.00 0.00 N ATOM 445 CA THR A 32 -9.644 11.549 8.466 1.00 0.00 C ATOM 446 C THR A 32 -8.908 11.149 9.789 1.00 0.00 C ATOM 447 O THR A 32 -9.479 10.523 10.689 1.00 0.00 O ATOM 448 CB THR A 32 -9.937 13.088 8.455 1.00 0.00 C ATOM 449 OG1 THR A 32 -10.896 13.428 9.457 1.00 0.00 O ATOM 450 CG2 THR A 32 -10.496 13.569 7.101 1.00 0.00 C ATOM 0 H THR A 32 -11.730 11.271 8.728 1.00 0.00 H new ATOM 0 HA THR A 32 -9.007 11.314 7.613 1.00 0.00 H new ATOM 0 HB THR A 32 -8.981 13.576 8.646 1.00 0.00 H new ATOM 0 HG1 THR A 32 -11.064 14.393 9.435 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.682 14.642 7.145 1.00 0.00 H new ATOM 0 HG22 THR A 32 -9.773 13.358 6.313 1.00 0.00 H new ATOM 0 HG23 THR A 32 -11.429 13.047 6.886 1.00 0.00 H new ATOM 458 N ASN A 33 -7.601 11.495 9.871 1.00 0.00 N ATOM 459 CA ASN A 33 -6.651 11.058 10.951 1.00 0.00 C ATOM 460 C ASN A 33 -6.477 9.509 10.867 1.00 0.00 C ATOM 461 O ASN A 33 -6.889 8.759 11.755 1.00 0.00 O ATOM 462 CB ASN A 33 -7.151 11.495 12.375 1.00 0.00 C ATOM 463 CG ASN A 33 -7.019 13.002 12.665 1.00 0.00 C ATOM 464 OD1 ASN A 33 -5.935 13.503 12.962 1.00 0.00 O ATOM 465 ND2 ASN A 33 -8.110 13.750 12.589 1.00 0.00 N ATOM 0 H ASN A 33 -7.157 12.098 9.179 1.00 0.00 H new ATOM 0 HA ASN A 33 -5.688 11.544 10.797 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -8.197 11.208 12.483 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -6.590 10.943 13.128 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -8.056 14.751 12.777 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -9.004 13.325 12.342 1.00 0.00 H new ATOM 472 N CYS A 34 -5.856 9.042 9.767 1.00 0.00 N ATOM 473 CA CYS A 34 -5.783 7.591 9.447 1.00 0.00 C ATOM 474 C CYS A 34 -4.755 6.835 10.352 1.00 0.00 C ATOM 475 O CYS A 34 -4.043 7.426 11.171 1.00 0.00 O ATOM 476 CB CYS A 34 -5.390 7.467 7.957 1.00 0.00 C ATOM 477 SG CYS A 34 -6.684 8.156 6.923 1.00 0.00 S ATOM 0 H CYS A 34 -5.396 9.642 9.082 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.751 7.128 9.638 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.451 7.989 7.775 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -5.227 6.420 7.701 1.00 0.00 H new ATOM 482 N GLU A 35 -4.699 5.499 10.184 1.00 0.00 N ATOM 483 CA GLU A 35 -3.629 4.650 10.799 1.00 0.00 C ATOM 484 C GLU A 35 -2.912 3.828 9.685 1.00 0.00 C ATOM 485 O GLU A 35 -3.358 3.774 8.542 1.00 0.00 O ATOM 486 CB GLU A 35 -4.195 3.643 11.842 1.00 0.00 C ATOM 487 CG GLU A 35 -5.182 4.182 12.901 1.00 0.00 C ATOM 488 CD GLU A 35 -5.782 3.082 13.782 1.00 0.00 C ATOM 489 OE1 GLU A 35 -5.107 2.263 14.406 1.00 0.00 O ATOM 490 OE2 GLU A 35 -7.153 3.125 13.798 1.00 0.00 O ATOM 0 H GLU A 35 -5.376 4.974 9.630 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.941 5.327 11.306 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -4.693 2.841 11.297 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.351 3.195 12.367 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -4.667 4.905 13.534 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -5.988 4.716 12.398 1.00 0.00 H new ATOM 498 N CYS A 36 -1.792 3.180 10.043 1.00 0.00 N ATOM 499 CA CYS A 36 -0.901 2.454 9.071 1.00 0.00 C ATOM 500 C CYS A 36 -1.424 1.009 8.861 1.00 0.00 C ATOM 501 O CYS A 36 -2.209 0.485 9.659 1.00 0.00 O ATOM 502 CB CYS A 36 0.584 2.423 9.615 1.00 0.00 C ATOM 503 SG CYS A 36 1.382 3.955 9.223 1.00 0.00 S ATOM 0 H CYS A 36 -1.463 3.134 11.007 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.912 2.978 8.116 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.585 2.264 10.693 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.130 1.591 9.170 1.00 0.00 H new ATOM 508 N THR A 37 -0.964 0.358 7.761 1.00 0.00 N ATOM 509 CA THR A 37 -1.158 -1.112 7.486 1.00 0.00 C ATOM 510 C THR A 37 -2.680 -1.435 7.154 1.00 0.00 C ATOM 511 O THR A 37 -3.571 -0.607 7.369 1.00 0.00 O ATOM 512 CB THR A 37 -0.516 -1.876 8.723 1.00 0.00 C ATOM 513 OG1 THR A 37 0.364 -2.888 8.254 1.00 0.00 O ATOM 514 CG2 THR A 37 -1.516 -2.569 9.676 1.00 0.00 C ATOM 0 H THR A 37 -0.441 0.833 7.025 1.00 0.00 H new ATOM 0 HA THR A 37 -0.651 -1.460 6.586 1.00 0.00 H new ATOM 0 HB THR A 37 -0.017 -1.091 9.291 1.00 0.00 H new ATOM 0 HG1 THR A 37 0.760 -3.357 9.018 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.970 -3.058 10.483 1.00 0.00 H new ATOM 0 HG22 THR A 37 -2.194 -1.826 10.095 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.090 -3.313 9.123 1.00 0.00 H new