USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 196 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 ASN : amide:sc= 0.529 X(o=2.3,f=1.8) USER MOD Set 1.2: A 26 SER OG : rot -47:sc= 1.73 USER MOD Single : A 2 GLN : amide:sc= -0.354 X(o=-0.35,f=-0.73) USER MOD Single : A 6 GLN : amide:sc= 1.88 K(o=1.9,f=-17!) USER MOD Single : A 10 LYS NZ :NH3+ -147:sc= 2.54 (180deg=0.7) USER MOD Single : A 14 ASN : amide:sc= -0.107 K(o=-0.11,f=-2.3!) USER MOD Single : A 19 SER OG : rot 180:sc= 1.19 USER MOD Single : A 20 GLN : amide:sc= 0.671 K(o=0.67,f=-6.5!) USER MOD Single : A 27 THR OG1 : rot 88:sc= 1.26 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 25:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 18 N GLN A 2 2.957 3.186 2.498 1.00 0.00 N ATOM 19 CA GLN A 2 4.225 2.782 1.884 1.00 0.00 C ATOM 20 C GLN A 2 4.059 2.351 0.425 1.00 0.00 C ATOM 21 O GLN A 2 4.832 2.767 -0.438 1.00 0.00 O ATOM 22 CB GLN A 2 4.846 1.612 2.672 1.00 0.00 C ATOM 23 CG GLN A 2 4.579 1.638 4.180 1.00 0.00 C ATOM 24 CD GLN A 2 5.217 2.818 4.900 1.00 0.00 C ATOM 25 OE1 GLN A 2 4.572 3.821 5.181 1.00 0.00 O ATOM 26 NE2 GLN A 2 6.477 2.710 5.265 1.00 0.00 N ATOM 0 HA GLN A 2 4.877 3.655 1.910 1.00 0.00 H new ATOM 0 HB2 GLN A 2 4.463 0.676 2.266 1.00 0.00 H new ATOM 0 HB3 GLN A 2 5.924 1.614 2.508 1.00 0.00 H new ATOM 0 HG2 GLN A 2 3.502 1.662 4.348 1.00 0.00 H new ATOM 0 HG3 GLN A 2 4.950 0.713 4.621 1.00 0.00 H new ATOM 0 HE21 GLN A 2 7.007 1.872 5.027 1.00 0.00 H new ATOM 0 HE22 GLN A 2 6.924 3.465 5.786 1.00 0.00 H new ATOM 35 N CYS A 3 3.051 1.522 0.156 1.00 0.00 N ATOM 36 CA CYS A 3 2.791 0.919 -1.146 1.00 0.00 C ATOM 37 C CYS A 3 1.485 1.464 -1.744 1.00 0.00 C ATOM 38 O CYS A 3 0.695 2.112 -1.058 1.00 0.00 O ATOM 39 CB CYS A 3 2.748 -0.607 -0.962 1.00 0.00 C ATOM 40 SG CYS A 3 1.274 -1.227 -0.109 1.00 0.00 S ATOM 0 H CYS A 3 2.371 1.244 0.864 1.00 0.00 H new ATOM 0 HA CYS A 3 3.583 1.173 -1.851 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.809 -1.079 -1.943 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.631 -0.917 -0.404 1.00 0.00 H new ATOM 45 N GLY A 4 1.231 1.179 -3.020 1.00 0.00 N ATOM 46 CA GLY A 4 -0.027 1.537 -3.665 1.00 0.00 C ATOM 47 C GLY A 4 -0.273 3.045 -3.805 1.00 0.00 C ATOM 48 O GLY A 4 0.548 3.890 -3.437 1.00 0.00 O ATOM 0 H GLY A 4 1.889 0.696 -3.632 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.052 1.086 -4.657 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.848 1.101 -3.096 1.00 0.00 H new ATOM 52 N ARG A 5 -1.411 3.383 -4.421 1.00 0.00 N ATOM 53 CA ARG A 5 -1.751 4.710 -4.928 1.00 0.00 C ATOM 54 C ARG A 5 -1.379 5.879 -4.005 1.00 0.00 C ATOM 55 O ARG A 5 -0.517 6.675 -4.376 1.00 0.00 O ATOM 56 CB ARG A 5 -3.198 4.723 -5.463 1.00 0.00 C ATOM 57 CG ARG A 5 -4.379 4.353 -4.540 1.00 0.00 C ATOM 58 CD ARG A 5 -4.531 2.857 -4.202 1.00 0.00 C ATOM 59 NE ARG A 5 -3.727 2.514 -3.026 1.00 0.00 N ATOM 60 CZ ARG A 5 -3.563 1.372 -2.382 1.00 0.00 C ATOM 61 NH1 ARG A 5 -4.121 0.238 -2.717 1.00 0.00 N ATOM 62 NH2 ARG A 5 -2.778 1.368 -1.344 1.00 0.00 N ATOM 0 H ARG A 5 -2.153 2.703 -4.586 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.097 4.906 -5.778 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.390 5.725 -5.845 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.232 4.045 -6.316 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.272 4.907 -3.607 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.302 4.694 -5.009 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.579 2.625 -4.014 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.218 2.252 -5.053 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.201 3.295 -2.635 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.735 0.192 -3.530 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.942 -0.601 -2.165 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.313 2.228 -1.053 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.627 0.505 -0.822 1.00 0.00 H new ATOM 76 N GLN A 6 -1.930 5.967 -2.792 1.00 0.00 N ATOM 77 CA GLN A 6 -1.656 7.092 -1.886 1.00 0.00 C ATOM 78 C GLN A 6 -0.204 7.156 -1.398 1.00 0.00 C ATOM 79 O GLN A 6 0.182 8.156 -0.802 1.00 0.00 O ATOM 80 CB GLN A 6 -2.637 7.140 -0.695 1.00 0.00 C ATOM 81 CG GLN A 6 -2.541 5.977 0.298 1.00 0.00 C ATOM 82 CD GLN A 6 -3.248 4.751 -0.243 1.00 0.00 C ATOM 83 OE1 GLN A 6 -2.692 4.011 -1.047 1.00 0.00 O ATOM 84 NE2 GLN A 6 -4.498 4.531 0.114 1.00 0.00 N ATOM 0 H GLN A 6 -2.571 5.271 -2.411 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.817 7.982 -2.495 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.473 8.071 -0.152 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.653 7.174 -1.087 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.494 5.743 0.492 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -2.984 6.268 1.250 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -4.954 5.151 0.783 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -5.009 3.741 -0.279 1.00 0.00 H new ATOM 93 N ALA A 7 0.619 6.137 -1.668 1.00 0.00 N ATOM 94 CA ALA A 7 2.042 6.183 -1.359 1.00 0.00 C ATOM 95 C ALA A 7 2.909 6.294 -2.622 1.00 0.00 C ATOM 96 O ALA A 7 4.132 6.188 -2.526 1.00 0.00 O ATOM 97 CB ALA A 7 2.395 4.939 -0.548 1.00 0.00 C ATOM 0 H ALA A 7 0.315 5.266 -2.103 1.00 0.00 H new ATOM 0 HA ALA A 7 2.252 7.080 -0.776 1.00 0.00 H new ATOM 0 HB1 ALA A 7 3.458 4.952 -0.305 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.812 4.928 0.373 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.168 4.047 -1.132 1.00 0.00 H new ATOM 103 N GLY A 8 2.310 6.473 -3.809 1.00 0.00 N ATOM 104 CA GLY A 8 3.064 6.583 -5.060 1.00 0.00 C ATOM 105 C GLY A 8 3.116 5.287 -5.873 1.00 0.00 C ATOM 106 O GLY A 8 3.915 5.181 -6.797 1.00 0.00 O ATOM 0 H GLY A 8 1.299 6.545 -3.925 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.618 7.366 -5.673 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.082 6.897 -4.832 1.00 0.00 H new ATOM 110 N GLY A 9 2.295 4.285 -5.546 1.00 0.00 N ATOM 111 CA GLY A 9 2.096 3.119 -6.411 1.00 0.00 C ATOM 112 C GLY A 9 3.098 1.979 -6.215 1.00 0.00 C ATOM 113 O GLY A 9 3.069 1.014 -6.973 1.00 0.00 O ATOM 0 H GLY A 9 1.754 4.259 -4.682 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.092 2.730 -6.243 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.142 3.446 -7.450 1.00 0.00 H new ATOM 117 N LYS A 10 3.987 2.063 -5.218 1.00 0.00 N ATOM 118 CA LYS A 10 5.029 1.049 -5.009 1.00 0.00 C ATOM 119 C LYS A 10 4.445 -0.281 -4.517 1.00 0.00 C ATOM 120 O LYS A 10 3.285 -0.346 -4.114 1.00 0.00 O ATOM 121 CB LYS A 10 6.127 1.574 -4.068 1.00 0.00 C ATOM 122 CG LYS A 10 6.717 2.909 -4.555 1.00 0.00 C ATOM 123 CD LYS A 10 6.193 4.087 -3.728 1.00 0.00 C ATOM 124 CE LYS A 10 6.981 4.207 -2.421 1.00 0.00 C ATOM 125 NZ LYS A 10 6.193 4.924 -1.396 1.00 0.00 N ATOM 0 H LYS A 10 4.006 2.825 -4.541 1.00 0.00 H new ATOM 0 HA LYS A 10 5.490 0.848 -5.976 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.715 1.704 -3.067 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.923 0.833 -3.991 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.805 2.873 -4.491 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.464 3.059 -5.605 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.281 5.010 -4.300 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.134 3.946 -3.511 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.242 3.214 -2.056 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.917 4.736 -2.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.833 5.474 -0.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.521 5.567 -1.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.670 4.237 -0.817 1.00 0.00 H new ATOM 139 N LEU A 11 5.260 -1.337 -4.538 1.00 0.00 N ATOM 140 CA LEU A 11 4.860 -2.709 -4.220 1.00 0.00 C ATOM 141 C LEU A 11 5.333 -3.134 -2.820 1.00 0.00 C ATOM 142 O LEU A 11 5.870 -2.326 -2.063 1.00 0.00 O ATOM 143 CB LEU A 11 5.396 -3.647 -5.317 1.00 0.00 C ATOM 144 CG LEU A 11 4.974 -3.239 -6.739 1.00 0.00 C ATOM 145 CD1 LEU A 11 5.517 -4.262 -7.734 1.00 0.00 C ATOM 146 CD2 LEU A 11 3.454 -3.187 -6.889 1.00 0.00 C ATOM 0 H LEU A 11 6.247 -1.259 -4.784 1.00 0.00 H new ATOM 0 HA LEU A 11 3.772 -2.769 -4.197 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.484 -3.670 -5.263 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.045 -4.660 -5.120 1.00 0.00 H new ATOM 0 HG LEU A 11 5.376 -2.244 -6.932 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.222 -3.979 -8.744 1.00 0.00 H new ATOM 0 HD12 LEU A 11 6.605 -4.291 -7.669 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.113 -5.247 -7.500 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.199 -2.895 -7.908 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.034 -4.170 -6.677 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.044 -2.459 -6.189 1.00 0.00 H new ATOM 158 N CYS A 12 5.111 -4.403 -2.473 1.00 0.00 N ATOM 159 CA CYS A 12 5.468 -4.995 -1.189 1.00 0.00 C ATOM 160 C CYS A 12 6.473 -6.147 -1.353 1.00 0.00 C ATOM 161 O CYS A 12 6.631 -6.672 -2.454 1.00 0.00 O ATOM 162 CB CYS A 12 4.167 -5.492 -0.560 1.00 0.00 C ATOM 163 SG CYS A 12 3.142 -4.157 0.096 1.00 0.00 S ATOM 0 H CYS A 12 4.662 -5.068 -3.103 1.00 0.00 H new ATOM 0 HA CYS A 12 5.957 -4.257 -0.553 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.598 -6.046 -1.307 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.402 -6.190 0.244 1.00 0.00 H new ATOM 168 N PRO A 13 7.157 -6.551 -0.267 1.00 0.00 N ATOM 169 CA PRO A 13 8.236 -7.531 -0.323 1.00 0.00 C ATOM 170 C PRO A 13 7.749 -8.979 -0.177 1.00 0.00 C ATOM 171 O PRO A 13 6.594 -9.238 0.163 1.00 0.00 O ATOM 172 CB PRO A 13 9.150 -7.145 0.845 1.00 0.00 C ATOM 173 CG PRO A 13 8.152 -6.651 1.891 1.00 0.00 C ATOM 174 CD PRO A 13 7.117 -5.916 1.041 1.00 0.00 C ATOM 0 HA PRO A 13 8.734 -7.510 -1.292 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.730 -7.995 1.206 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.862 -6.369 0.565 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.707 -7.475 2.449 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.622 -5.990 2.620 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.123 -5.992 1.482 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.353 -4.854 0.968 1.00 0.00 H new ATOM 182 N ASN A 14 8.679 -9.921 -0.373 1.00 0.00 N ATOM 183 CA ASN A 14 8.563 -11.366 -0.145 1.00 0.00 C ATOM 184 C ASN A 14 7.375 -12.020 -0.863 1.00 0.00 C ATOM 185 O ASN A 14 7.557 -12.713 -1.859 1.00 0.00 O ATOM 186 CB ASN A 14 8.572 -11.648 1.368 1.00 0.00 C ATOM 187 CG ASN A 14 9.875 -11.220 2.027 1.00 0.00 C ATOM 188 OD1 ASN A 14 10.727 -10.580 1.432 1.00 0.00 O ATOM 189 ND2 ASN A 14 10.064 -11.566 3.284 1.00 0.00 N ATOM 0 H ASN A 14 9.605 -9.673 -0.723 1.00 0.00 H new ATOM 0 HA ASN A 14 9.433 -11.840 -0.599 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.740 -11.123 1.838 1.00 0.00 H new ATOM 0 HB3 ASN A 14 8.414 -12.713 1.538 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.924 -11.299 3.763 1.00 0.00 H new ATOM 0 HD22 ASN A 14 9.350 -12.101 3.779 1.00 0.00 H new ATOM 196 N ASN A 15 6.166 -11.805 -0.351 1.00 0.00 N ATOM 197 CA ASN A 15 4.923 -12.240 -0.984 1.00 0.00 C ATOM 198 C ASN A 15 3.747 -11.283 -0.741 1.00 0.00 C ATOM 199 O ASN A 15 2.619 -11.624 -1.105 1.00 0.00 O ATOM 200 CB ASN A 15 4.575 -13.664 -0.493 1.00 0.00 C ATOM 201 CG ASN A 15 3.853 -13.720 0.855 1.00 0.00 C ATOM 202 OD1 ASN A 15 4.436 -14.042 1.877 1.00 0.00 O ATOM 203 ND2 ASN A 15 2.568 -13.408 0.867 1.00 0.00 N ATOM 0 H ASN A 15 6.020 -11.315 0.531 1.00 0.00 H new ATOM 0 HA ASN A 15 5.089 -12.240 -2.061 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.951 -14.150 -1.244 1.00 0.00 H new ATOM 0 HB3 ASN A 15 5.496 -14.243 -0.420 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.045 -13.434 1.742 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.100 -13.141 0.001 1.00 0.00 H new ATOM 210 N LEU A 16 3.931 -10.182 -0.001 1.00 0.00 N ATOM 211 CA LEU A 16 2.813 -9.651 0.753 1.00 0.00 C ATOM 212 C LEU A 16 1.869 -8.836 -0.131 1.00 0.00 C ATOM 213 O LEU A 16 2.275 -8.179 -1.087 1.00 0.00 O ATOM 214 CB LEU A 16 3.303 -8.809 1.936 1.00 0.00 C ATOM 215 CG LEU A 16 4.417 -9.400 2.819 1.00 0.00 C ATOM 216 CD1 LEU A 16 4.719 -8.421 3.952 1.00 0.00 C ATOM 217 CD2 LEU A 16 4.052 -10.736 3.457 1.00 0.00 C ATOM 0 H LEU A 16 4.808 -9.667 0.085 1.00 0.00 H new ATOM 0 HA LEU A 16 2.251 -10.501 1.141 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.655 -7.854 1.546 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.446 -8.596 2.575 1.00 0.00 H new ATOM 0 HG LEU A 16 5.272 -9.566 2.164 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.507 -8.829 4.585 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.046 -7.469 3.533 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.820 -8.265 4.548 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.886 -11.089 4.064 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.172 -10.610 4.088 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.837 -11.465 2.676 1.00 0.00 H new ATOM 229 N CYS A 17 0.598 -8.819 0.262 1.00 0.00 N ATOM 230 CA CYS A 17 -0.393 -7.951 -0.339 1.00 0.00 C ATOM 231 C CYS A 17 -0.145 -6.502 0.098 1.00 0.00 C ATOM 232 O CYS A 17 0.542 -6.257 1.091 1.00 0.00 O ATOM 233 CB CYS A 17 -1.795 -8.398 0.083 1.00 0.00 C ATOM 234 SG CYS A 17 -2.315 -10.070 -0.375 1.00 0.00 S ATOM 0 H CYS A 17 0.232 -9.410 1.008 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.315 -8.010 -1.425 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.863 -8.310 1.167 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.513 -7.695 -0.340 1.00 0.00 H new ATOM 239 N CYS A 18 -0.769 -5.570 -0.617 1.00 0.00 N ATOM 240 CA CYS A 18 -0.665 -4.130 -0.438 1.00 0.00 C ATOM 241 C CYS A 18 -2.069 -3.567 -0.233 1.00 0.00 C ATOM 242 O CYS A 18 -2.888 -3.614 -1.151 1.00 0.00 O ATOM 243 CB CYS A 18 -0.023 -3.492 -1.673 1.00 0.00 C ATOM 244 SG CYS A 18 -0.021 -1.676 -1.614 1.00 0.00 S ATOM 0 H CYS A 18 -1.397 -5.817 -1.381 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.042 -3.907 0.428 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.003 -3.848 -1.767 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.558 -3.820 -2.564 1.00 0.00 H new ATOM 249 N SER A 19 -2.358 -3.064 0.966 1.00 0.00 N ATOM 250 CA SER A 19 -3.709 -2.684 1.359 1.00 0.00 C ATOM 251 C SER A 19 -4.321 -1.609 0.466 1.00 0.00 C ATOM 252 O SER A 19 -3.629 -0.897 -0.265 1.00 0.00 O ATOM 253 CB SER A 19 -3.707 -2.239 2.827 1.00 0.00 C ATOM 254 OG SER A 19 -3.067 -1.001 3.028 1.00 0.00 O ATOM 0 H SER A 19 -1.659 -2.909 1.692 1.00 0.00 H new ATOM 0 HA SER A 19 -4.341 -3.564 1.237 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.736 -2.171 3.181 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.211 -3.000 3.430 1.00 0.00 H new ATOM 0 HG SER A 19 -3.098 -0.768 3.979 1.00 0.00 H new ATOM 260 N GLN A 20 -5.639 -1.435 0.565 1.00 0.00 N ATOM 261 CA GLN A 20 -6.318 -0.257 0.020 1.00 0.00 C ATOM 262 C GLN A 20 -5.715 1.040 0.584 1.00 0.00 C ATOM 263 O GLN A 20 -5.637 2.045 -0.121 1.00 0.00 O ATOM 264 CB GLN A 20 -7.840 -0.355 0.247 1.00 0.00 C ATOM 265 CG GLN A 20 -8.321 -0.161 1.696 1.00 0.00 C ATOM 266 CD GLN A 20 -7.605 -1.081 2.672 1.00 0.00 C ATOM 267 OE1 GLN A 20 -6.726 -0.655 3.404 1.00 0.00 O ATOM 268 NE2 GLN A 20 -7.838 -2.375 2.613 1.00 0.00 N ATOM 0 H GLN A 20 -6.263 -2.100 1.021 1.00 0.00 H new ATOM 0 HA GLN A 20 -6.158 -0.228 -1.058 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.329 0.390 -0.380 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -8.176 -1.333 -0.098 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -8.161 0.875 1.994 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -9.394 -0.345 1.748 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.572 -2.734 2.002 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -7.285 -3.019 3.178 1.00 0.00 H new ATOM 277 N TRP A 21 -5.207 0.993 1.821 1.00 0.00 N ATOM 278 CA TRP A 21 -4.559 2.115 2.486 1.00 0.00 C ATOM 279 C TRP A 21 -3.089 2.312 2.130 1.00 0.00 C ATOM 280 O TRP A 21 -2.596 3.430 2.233 1.00 0.00 O ATOM 281 CB TRP A 21 -4.741 1.978 3.998 1.00 0.00 C ATOM 282 CG TRP A 21 -5.842 2.854 4.463 1.00 0.00 C ATOM 283 CD1 TRP A 21 -7.085 2.483 4.830 1.00 0.00 C ATOM 284 CD2 TRP A 21 -5.808 4.302 4.523 1.00 0.00 C ATOM 285 NE1 TRP A 21 -7.810 3.619 5.139 1.00 0.00 N ATOM 286 CE2 TRP A 21 -7.103 4.775 4.869 1.00 0.00 C ATOM 287 CE3 TRP A 21 -4.791 5.255 4.336 1.00 0.00 C ATOM 288 CZ2 TRP A 21 -7.388 6.144 4.984 1.00 0.00 C ATOM 289 CZ3 TRP A 21 -5.077 6.631 4.385 1.00 0.00 C ATOM 290 CH2 TRP A 21 -6.376 7.077 4.687 1.00 0.00 C ATOM 0 H TRP A 21 -5.239 0.151 2.396 1.00 0.00 H new ATOM 0 HA TRP A 21 -5.051 3.015 2.118 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -4.960 0.941 4.253 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -3.815 2.243 4.508 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -7.453 1.469 4.875 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -8.756 3.605 5.521 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -3.779 4.926 4.153 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -8.367 6.477 5.295 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -4.295 7.349 4.190 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -6.597 8.134 4.691 1.00 0.00 H new ATOM 301 N GLY A 22 -2.390 1.276 1.672 1.00 0.00 N ATOM 302 CA GLY A 22 -1.003 1.423 1.235 1.00 0.00 C ATOM 303 C GLY A 22 0.006 0.752 2.145 1.00 0.00 C ATOM 304 O GLY A 22 1.150 1.199 2.219 1.00 0.00 O ATOM 0 H GLY A 22 -2.759 0.328 1.594 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.903 1.009 0.232 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.765 2.485 1.167 1.00 0.00 H new ATOM 308 N TRP A 23 -0.381 -0.313 2.840 1.00 0.00 N ATOM 309 CA TRP A 23 0.543 -1.004 3.729 1.00 0.00 C ATOM 310 C TRP A 23 0.730 -2.451 3.299 1.00 0.00 C ATOM 311 O TRP A 23 -0.095 -2.990 2.565 1.00 0.00 O ATOM 312 CB TRP A 23 -0.020 -0.886 5.132 1.00 0.00 C ATOM 313 CG TRP A 23 -0.146 0.521 5.623 1.00 0.00 C ATOM 314 CD1 TRP A 23 -1.277 1.261 5.662 1.00 0.00 C ATOM 315 CD2 TRP A 23 0.876 1.329 6.260 1.00 0.00 C ATOM 316 NE1 TRP A 23 -1.060 2.349 6.479 1.00 0.00 N ATOM 317 CE2 TRP A 23 0.266 2.484 6.817 1.00 0.00 C ATOM 318 CE3 TRP A 23 2.254 1.169 6.466 1.00 0.00 C ATOM 319 CZ2 TRP A 23 0.987 3.432 7.554 1.00 0.00 C ATOM 320 CZ3 TRP A 23 2.993 2.104 7.217 1.00 0.00 C ATOM 321 CH2 TRP A 23 2.361 3.235 7.763 1.00 0.00 C ATOM 0 H TRP A 23 -1.319 -0.712 2.805 1.00 0.00 H new ATOM 0 HA TRP A 23 1.536 -0.555 3.693 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.002 -1.358 5.159 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.620 -1.442 5.817 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.196 1.037 5.141 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.796 2.980 6.796 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.758 0.313 6.041 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.492 4.304 7.956 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 4.051 1.951 7.374 1.00 0.00 H new ATOM 0 HH2 TRP A 23 2.930 3.949 8.340 1.00 0.00 H new ATOM 332 N CYS A 24 1.802 -3.097 3.755 1.00 0.00 N ATOM 333 CA CYS A 24 2.136 -4.442 3.300 1.00 0.00 C ATOM 334 C CYS A 24 1.671 -5.482 4.315 1.00 0.00 C ATOM 335 O CYS A 24 1.814 -5.262 5.519 1.00 0.00 O ATOM 336 CB CYS A 24 3.641 -4.531 3.046 1.00 0.00 C ATOM 337 SG CYS A 24 4.200 -3.463 1.695 1.00 0.00 S ATOM 0 H CYS A 24 2.452 -2.710 4.439 1.00 0.00 H new ATOM 0 HA CYS A 24 1.617 -4.652 2.365 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.174 -4.261 3.958 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.904 -5.564 2.817 1.00 0.00 H new ATOM 342 N GLY A 25 1.103 -6.593 3.833 1.00 0.00 N ATOM 343 CA GLY A 25 0.361 -7.505 4.704 1.00 0.00 C ATOM 344 C GLY A 25 0.453 -8.986 4.369 1.00 0.00 C ATOM 345 O GLY A 25 1.107 -9.735 5.081 1.00 0.00 O ATOM 0 H GLY A 25 1.143 -6.879 2.855 1.00 0.00 H new ATOM 0 HA2 GLY A 25 0.713 -7.363 5.726 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.690 -7.215 4.686 1.00 0.00 H new ATOM 349 N SER A 26 -0.261 -9.405 3.317 1.00 0.00 N ATOM 350 CA SER A 26 -0.523 -10.808 2.942 1.00 0.00 C ATOM 351 C SER A 26 -1.813 -11.369 3.542 1.00 0.00 C ATOM 352 O SER A 26 -2.030 -12.576 3.439 1.00 0.00 O ATOM 353 CB SER A 26 0.636 -11.756 3.280 1.00 0.00 C ATOM 354 OG SER A 26 0.463 -12.979 2.594 1.00 0.00 O ATOM 0 H SER A 26 -0.695 -8.746 2.670 1.00 0.00 H new ATOM 0 HA SER A 26 -0.634 -10.766 1.859 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.586 -11.301 2.999 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.673 -11.932 4.355 1.00 0.00 H new ATOM 0 HG SER A 26 -0.463 -13.283 2.697 1.00 0.00 H new ATOM 360 N THR A 27 -2.654 -10.531 4.159 1.00 0.00 N ATOM 361 CA THR A 27 -3.933 -10.945 4.740 1.00 0.00 C ATOM 362 C THR A 27 -5.067 -10.051 4.243 1.00 0.00 C ATOM 363 O THR A 27 -4.829 -8.958 3.734 1.00 0.00 O ATOM 364 CB THR A 27 -3.876 -10.895 6.278 1.00 0.00 C ATOM 365 OG1 THR A 27 -4.002 -9.572 6.745 1.00 0.00 O ATOM 366 CG2 THR A 27 -2.553 -11.453 6.814 1.00 0.00 C ATOM 0 H THR A 27 -2.462 -9.535 4.269 1.00 0.00 H new ATOM 0 HA THR A 27 -4.124 -11.971 4.425 1.00 0.00 H new ATOM 0 HB THR A 27 -4.705 -11.506 6.635 1.00 0.00 H new ATOM 0 HG1 THR A 27 -4.951 -9.352 6.853 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.551 -11.401 7.903 1.00 0.00 H new ATOM 0 HG22 THR A 27 -2.442 -12.491 6.500 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.724 -10.865 6.421 1.00 0.00 H new ATOM 374 N ASP A 28 -6.304 -10.506 4.431 1.00 0.00 N ATOM 375 CA ASP A 28 -7.559 -9.742 4.391 1.00 0.00 C ATOM 376 C ASP A 28 -7.478 -8.225 4.131 1.00 0.00 C ATOM 377 O ASP A 28 -7.638 -7.798 2.987 1.00 0.00 O ATOM 378 CB ASP A 28 -8.310 -10.046 5.699 1.00 0.00 C ATOM 379 CG ASP A 28 -7.339 -10.089 6.885 1.00 0.00 C ATOM 380 OD1 ASP A 28 -6.564 -9.112 7.040 1.00 0.00 O ATOM 381 OD2 ASP A 28 -7.268 -11.155 7.527 1.00 0.00 O ATOM 0 H ASP A 28 -6.473 -11.492 4.631 1.00 0.00 H new ATOM 0 HA ASP A 28 -8.086 -10.078 3.498 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -9.070 -9.285 5.873 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -8.829 -11.001 5.613 1.00 0.00 H new ATOM 386 N GLU A 29 -7.257 -7.389 5.152 1.00 0.00 N ATOM 387 CA GLU A 29 -7.320 -5.928 4.986 1.00 0.00 C ATOM 388 C GLU A 29 -6.174 -5.409 4.104 1.00 0.00 C ATOM 389 O GLU A 29 -6.192 -4.266 3.650 1.00 0.00 O ATOM 390 CB GLU A 29 -7.349 -5.217 6.354 1.00 0.00 C ATOM 391 CG GLU A 29 -8.025 -3.834 6.255 1.00 0.00 C ATOM 392 CD GLU A 29 -7.840 -2.954 7.502 1.00 0.00 C ATOM 393 OE1 GLU A 29 -7.348 -3.478 8.524 1.00 0.00 O ATOM 394 OE2 GLU A 29 -8.163 -1.744 7.415 1.00 0.00 O ATOM 0 H GLU A 29 -7.034 -7.695 6.099 1.00 0.00 H new ATOM 0 HA GLU A 29 -8.251 -5.694 4.471 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.884 -5.834 7.075 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.331 -5.100 6.727 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.625 -3.307 5.389 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -9.091 -3.975 6.078 1.00 0.00 H new ATOM 401 N TYR A 30 -5.200 -6.263 3.788 1.00 0.00 N ATOM 402 CA TYR A 30 -4.099 -5.939 2.902 1.00 0.00 C ATOM 403 C TYR A 30 -4.279 -6.552 1.515 1.00 0.00 C ATOM 404 O TYR A 30 -3.734 -6.016 0.555 1.00 0.00 O ATOM 405 CB TYR A 30 -2.791 -6.394 3.534 1.00 0.00 C ATOM 406 CG TYR A 30 -2.571 -5.822 4.919 1.00 0.00 C ATOM 407 CD1 TYR A 30 -3.156 -6.438 6.040 1.00 0.00 C ATOM 408 CD2 TYR A 30 -1.689 -4.742 5.095 1.00 0.00 C ATOM 409 CE1 TYR A 30 -2.909 -5.934 7.328 1.00 0.00 C ATOM 410 CE2 TYR A 30 -1.400 -4.276 6.388 1.00 0.00 C ATOM 411 CZ TYR A 30 -2.035 -4.853 7.500 1.00 0.00 C ATOM 412 OH TYR A 30 -1.862 -4.317 8.735 1.00 0.00 O ATOM 0 H TYR A 30 -5.160 -7.215 4.151 1.00 0.00 H new ATOM 0 HA TYR A 30 -4.078 -4.858 2.764 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.781 -7.482 3.591 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.962 -6.101 2.890 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -3.795 -7.299 5.911 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.234 -4.271 4.236 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.393 -6.380 8.185 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -0.690 -3.474 6.527 1.00 0.00 H new ATOM 0 HH TYR A 30 -1.223 -3.576 8.683 1.00 0.00 H new ATOM 422 N CYS A 31 -5.052 -7.635 1.375 1.00 0.00 N ATOM 423 CA CYS A 31 -5.362 -8.214 0.076 1.00 0.00 C ATOM 424 C CYS A 31 -6.700 -7.690 -0.470 1.00 0.00 C ATOM 425 O CYS A 31 -6.988 -7.847 -1.654 1.00 0.00 O ATOM 426 CB CYS A 31 -5.359 -9.737 0.218 1.00 0.00 C ATOM 427 SG CYS A 31 -3.849 -10.475 0.916 1.00 0.00 S ATOM 0 H CYS A 31 -5.476 -8.129 2.160 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.606 -7.917 -0.651 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.203 -10.024 0.846 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.530 -10.173 -0.766 1.00 0.00 H new ATOM 432 N SER A 32 -7.512 -7.041 0.371 1.00 0.00 N ATOM 433 CA SER A 32 -8.728 -6.313 0.000 1.00 0.00 C ATOM 434 C SER A 32 -9.199 -5.450 1.171 1.00 0.00 C ATOM 435 O SER A 32 -9.153 -4.220 1.100 1.00 0.00 O ATOM 436 CB SER A 32 -9.844 -7.280 -0.411 1.00 0.00 C ATOM 437 OG SER A 32 -9.665 -7.693 -1.748 1.00 0.00 O ATOM 0 H SER A 32 -7.330 -7.008 1.374 1.00 0.00 H new ATOM 0 HA SER A 32 -8.494 -5.674 -0.852 1.00 0.00 H new ATOM 0 HB2 SER A 32 -9.844 -8.148 0.248 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.814 -6.795 -0.299 1.00 0.00 H new ATOM 0 HG SER A 32 -8.719 -7.611 -1.992 1.00 0.00 H new