USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 197 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 Single : A 1 GLY N :NH3+ 180:sc= -0.352 (180deg=-0.352) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 88:sc= 1.2 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -150:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 158:sc= -0.521 (180deg=-1.06) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.299 X(o=-0.3,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.573 8.268 0.006 1.00 0.00 N ATOM 2 CA GLY A 1 5.269 9.273 -0.986 1.00 0.00 C ATOM 3 C GLY A 1 4.996 8.695 -2.362 1.00 0.00 C ATOM 4 O GLY A 1 4.145 9.206 -3.085 1.00 0.00 O ATOM 0 H2 GLY A 1 5.749 8.727 0.922 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.399 9.844 -0.660 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.103 9.972 -1.052 1.00 0.00 H new ATOM 8 N THR A 2 5.716 7.643 -2.747 1.00 0.00 N ATOM 9 CA THR A 2 5.510 7.058 -4.072 1.00 0.00 C ATOM 10 C THR A 2 4.733 5.744 -3.994 1.00 0.00 C ATOM 11 O THR A 2 5.187 4.786 -3.383 1.00 0.00 O ATOM 12 CB THR A 2 6.853 6.848 -4.817 1.00 0.00 C ATOM 13 OG1 THR A 2 6.635 6.167 -6.058 1.00 0.00 O ATOM 14 CG2 THR A 2 7.853 6.068 -3.972 1.00 0.00 C ATOM 0 H THR A 2 6.429 7.187 -2.178 1.00 0.00 H new ATOM 0 HA THR A 2 4.913 7.770 -4.642 1.00 0.00 H new ATOM 0 HB THR A 2 7.273 7.835 -5.012 1.00 0.00 H new ATOM 0 HG1 THR A 2 7.491 6.043 -6.518 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.781 5.942 -4.530 1.00 0.00 H new ATOM 0 HG22 THR A 2 8.055 6.614 -3.051 1.00 0.00 H new ATOM 0 HG23 THR A 2 7.439 5.089 -3.730 1.00 0.00 H new ATOM 22 N PRO A 3 3.546 5.683 -4.624 1.00 0.00 N ATOM 23 CA PRO A 3 2.700 4.479 -4.626 1.00 0.00 C ATOM 24 C PRO A 3 3.468 3.225 -5.036 1.00 0.00 C ATOM 25 O PRO A 3 4.257 3.251 -5.979 1.00 0.00 O ATOM 26 CB PRO A 3 1.620 4.804 -5.657 1.00 0.00 C ATOM 27 CG PRO A 3 1.541 6.291 -5.665 1.00 0.00 C ATOM 28 CD PRO A 3 2.935 6.785 -5.388 1.00 0.00 C ATOM 0 HA PRO A 3 2.309 4.258 -3.633 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.882 4.416 -6.641 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.664 4.358 -5.383 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.182 6.657 -6.627 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.843 6.648 -4.908 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.481 6.985 -6.310 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.926 7.713 -4.816 1.00 0.00 H new ATOM 36 N CYS A 4 3.238 2.131 -4.319 1.00 0.00 N ATOM 37 CA CYS A 4 3.917 0.878 -4.608 1.00 0.00 C ATOM 38 C CYS A 4 3.067 0.027 -5.533 1.00 0.00 C ATOM 39 O CYS A 4 3.391 -1.125 -5.811 1.00 0.00 O ATOM 40 CB CYS A 4 4.185 0.126 -3.304 1.00 0.00 C ATOM 41 SG CYS A 4 4.841 1.183 -1.973 1.00 0.00 S ATOM 0 H CYS A 4 2.587 2.088 -3.535 1.00 0.00 H new ATOM 0 HA CYS A 4 4.866 1.091 -5.100 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.259 -0.338 -2.965 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.892 -0.680 -3.498 1.00 0.00 H new ATOM 46 N GLY A 5 1.959 0.599 -5.987 1.00 0.00 N ATOM 47 CA GLY A 5 1.056 -0.120 -6.858 1.00 0.00 C ATOM 48 C GLY A 5 0.143 -1.048 -6.080 1.00 0.00 C ATOM 49 O GLY A 5 -0.963 -1.358 -6.520 1.00 0.00 O ATOM 0 H GLY A 5 1.671 1.552 -5.765 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.455 0.591 -7.425 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.632 -0.698 -7.581 1.00 0.00 H new ATOM 53 N GLU A 6 0.608 -1.484 -4.917 1.00 0.00 N ATOM 54 CA GLU A 6 -0.168 -2.376 -4.074 1.00 0.00 C ATOM 55 C GLU A 6 -1.219 -1.579 -3.314 1.00 0.00 C ATOM 56 O GLU A 6 -0.931 -0.518 -2.753 1.00 0.00 O ATOM 57 CB GLU A 6 0.745 -3.139 -3.110 1.00 0.00 C ATOM 58 CG GLU A 6 0.121 -4.419 -2.570 1.00 0.00 C ATOM 59 CD GLU A 6 1.061 -5.203 -1.672 1.00 0.00 C ATOM 60 OE1 GLU A 6 2.190 -4.733 -1.427 1.00 0.00 O ATOM 61 OE2 GLU A 6 0.666 -6.281 -1.191 1.00 0.00 O ATOM 0 H GLU A 6 1.521 -1.232 -4.538 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.673 -3.109 -4.703 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.676 -3.385 -3.621 1.00 0.00 H new ATOM 0 HB3 GLU A 6 1.003 -2.489 -2.274 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -0.782 -4.170 -2.012 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.184 -5.049 -3.406 1.00 0.00 H new ATOM 68 N SER A 7 -2.435 -2.081 -3.324 1.00 0.00 N ATOM 69 CA SER A 7 -3.544 -1.425 -2.664 1.00 0.00 C ATOM 70 C SER A 7 -4.018 -2.196 -1.441 1.00 0.00 C ATOM 71 O SER A 7 -3.968 -3.424 -1.394 1.00 0.00 O ATOM 72 CB SER A 7 -4.691 -1.227 -3.650 1.00 0.00 C ATOM 73 OG SER A 7 -4.692 -2.239 -4.645 1.00 0.00 O ATOM 0 H SER A 7 -2.683 -2.954 -3.789 1.00 0.00 H new ATOM 0 HA SER A 7 -3.196 -0.453 -2.315 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.640 -1.239 -3.115 1.00 0.00 H new ATOM 0 HB3 SER A 7 -4.603 -0.249 -4.122 1.00 0.00 H new ATOM 0 HG SER A 7 -5.438 -2.090 -5.263 1.00 0.00 H new ATOM 79 N CYS A 8 -4.485 -1.449 -0.463 1.00 0.00 N ATOM 80 CA CYS A 8 -4.990 -2.006 0.781 1.00 0.00 C ATOM 81 C CYS A 8 -6.500 -1.809 0.870 1.00 0.00 C ATOM 82 O CYS A 8 -7.021 -1.315 1.869 1.00 0.00 O ATOM 83 CB CYS A 8 -4.290 -1.339 1.966 1.00 0.00 C ATOM 84 SG CYS A 8 -4.140 0.474 1.805 1.00 0.00 S ATOM 0 H CYS A 8 -4.527 -0.431 -0.506 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.782 -3.076 0.807 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.840 -1.569 2.878 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.294 -1.769 2.077 1.00 0.00 H new ATOM 89 N VAL A 9 -7.195 -2.174 -0.201 1.00 0.00 N ATOM 90 CA VAL A 9 -8.643 -2.022 -0.264 1.00 0.00 C ATOM 91 C VAL A 9 -9.354 -3.029 0.633 1.00 0.00 C ATOM 92 O VAL A 9 -10.315 -2.694 1.321 1.00 0.00 O ATOM 93 CB VAL A 9 -9.163 -2.169 -1.705 1.00 0.00 C ATOM 94 CG1 VAL A 9 -10.637 -1.801 -1.791 1.00 0.00 C ATOM 95 CG2 VAL A 9 -8.341 -1.323 -2.667 1.00 0.00 C ATOM 0 H VAL A 9 -6.778 -2.578 -1.039 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.864 -1.016 0.092 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.057 -3.214 -1.995 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.981 -1.913 -2.819 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.215 -2.459 -1.142 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.773 -0.767 -1.474 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.728 -1.444 -3.679 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.406 -0.275 -2.376 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.300 -1.644 -2.636 1.00 0.00 H new ATOM 105 N TYR A 10 -8.878 -4.261 0.609 1.00 0.00 N ATOM 106 CA TYR A 10 -9.473 -5.326 1.414 1.00 0.00 C ATOM 107 C TYR A 10 -8.544 -5.752 2.545 1.00 0.00 C ATOM 108 O TYR A 10 -8.963 -5.879 3.693 1.00 0.00 O ATOM 109 CB TYR A 10 -9.807 -6.547 0.546 1.00 0.00 C ATOM 110 CG TYR A 10 -10.991 -6.355 -0.379 1.00 0.00 C ATOM 111 CD1 TYR A 10 -10.955 -5.431 -1.416 1.00 0.00 C ATOM 112 CD2 TYR A 10 -12.144 -7.113 -0.219 1.00 0.00 C ATOM 113 CE1 TYR A 10 -12.034 -5.265 -2.263 1.00 0.00 C ATOM 114 CE2 TYR A 10 -13.227 -6.954 -1.063 1.00 0.00 C ATOM 115 CZ TYR A 10 -13.167 -6.030 -2.082 1.00 0.00 C ATOM 116 OH TYR A 10 -14.242 -5.869 -2.924 1.00 0.00 O ATOM 0 H TYR A 10 -8.082 -4.554 0.043 1.00 0.00 H new ATOM 0 HA TYR A 10 -10.392 -4.928 1.844 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -8.932 -6.802 -0.052 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -10.006 -7.397 1.198 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -10.068 -4.832 -1.563 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -12.195 -7.839 0.579 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.990 -4.540 -3.062 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -14.116 -7.552 -0.924 1.00 0.00 H new ATOM 0 HH TYR A 10 -14.958 -6.484 -2.661 1.00 0.00 H new ATOM 126 N ILE A 11 -7.286 -5.985 2.207 1.00 0.00 N ATOM 127 CA ILE A 11 -6.293 -6.412 3.182 1.00 0.00 C ATOM 128 C ILE A 11 -5.046 -5.544 3.081 1.00 0.00 C ATOM 129 O ILE A 11 -4.842 -4.870 2.070 1.00 0.00 O ATOM 130 CB ILE A 11 -5.897 -7.894 2.976 1.00 0.00 C ATOM 131 CG1 ILE A 11 -5.418 -8.129 1.539 1.00 0.00 C ATOM 132 CG2 ILE A 11 -7.066 -8.812 3.314 1.00 0.00 C ATOM 133 CD1 ILE A 11 -4.911 -9.533 1.285 1.00 0.00 C ATOM 0 H ILE A 11 -6.926 -5.885 1.258 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.740 -6.305 4.171 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.074 -8.128 3.651 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.239 -7.920 0.854 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.623 -7.419 1.310 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.769 -9.850 3.163 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.355 -8.665 4.355 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.911 -8.579 2.666 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.590 -9.622 0.247 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.068 -9.740 1.944 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.709 -10.249 1.480 1.00 0.00 H new ATOM 145 N PRO A 12 -4.194 -5.541 4.122 1.00 0.00 N ATOM 146 CA PRO A 12 -2.967 -4.753 4.123 1.00 0.00 C ATOM 147 C PRO A 12 -1.978 -5.253 3.079 1.00 0.00 C ATOM 148 O PRO A 12 -1.983 -6.427 2.710 1.00 0.00 O ATOM 149 CB PRO A 12 -2.389 -4.930 5.528 1.00 0.00 C ATOM 150 CG PRO A 12 -3.464 -5.583 6.334 1.00 0.00 C ATOM 151 CD PRO A 12 -4.352 -6.310 5.364 1.00 0.00 C ATOM 0 HA PRO A 12 -3.164 -3.710 3.877 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.489 -5.545 5.506 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.107 -3.969 5.958 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.037 -6.275 7.060 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.031 -4.841 6.896 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.044 -7.348 5.237 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.389 -6.324 5.700 1.00 0.00 H new ATOM 159 N CYS A 13 -1.148 -4.347 2.605 1.00 0.00 N ATOM 160 CA CYS A 13 -0.157 -4.661 1.588 1.00 0.00 C ATOM 161 C CYS A 13 0.988 -5.491 2.153 1.00 0.00 C ATOM 162 O CYS A 13 1.495 -5.214 3.243 1.00 0.00 O ATOM 163 CB CYS A 13 0.380 -3.369 0.987 1.00 0.00 C ATOM 164 SG CYS A 13 -0.926 -2.256 0.385 1.00 0.00 S ATOM 0 H CYS A 13 -1.138 -3.374 2.911 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.642 -5.256 0.814 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.974 -2.847 1.737 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.050 -3.611 0.162 1.00 0.00 H new ATOM 169 N ILE A 14 1.398 -6.497 1.393 1.00 0.00 N ATOM 170 CA ILE A 14 2.489 -7.372 1.790 1.00 0.00 C ATOM 171 C ILE A 14 3.823 -6.641 1.667 1.00 0.00 C ATOM 172 O ILE A 14 4.711 -6.794 2.508 1.00 0.00 O ATOM 173 CB ILE A 14 2.522 -8.657 0.929 1.00 0.00 C ATOM 174 CG1 ILE A 14 1.166 -9.374 0.981 1.00 0.00 C ATOM 175 CG2 ILE A 14 3.635 -9.589 1.390 1.00 0.00 C ATOM 176 CD1 ILE A 14 0.745 -9.793 2.376 1.00 0.00 C ATOM 0 H ILE A 14 0.986 -6.728 0.489 1.00 0.00 H new ATOM 0 HA ILE A 14 2.324 -7.658 2.829 1.00 0.00 H new ATOM 0 HB ILE A 14 2.723 -8.370 -0.103 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.403 -8.717 0.564 1.00 0.00 H new ATOM 0 HG13 ILE A 14 1.209 -10.258 0.344 1.00 0.00 H new ATOM 0 HG21 ILE A 14 3.639 -10.486 0.770 1.00 0.00 H new ATOM 0 HG22 ILE A 14 4.595 -9.081 1.300 1.00 0.00 H new ATOM 0 HG23 ILE A 14 3.468 -9.868 2.430 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -0.223 -10.293 2.329 1.00 0.00 H new ATOM 0 HD12 ILE A 14 1.487 -10.476 2.790 1.00 0.00 H new ATOM 0 HD13 ILE A 14 0.668 -8.912 3.013 1.00 0.00 H new ATOM 188 N SER A 15 3.953 -5.835 0.618 1.00 0.00 N ATOM 189 CA SER A 15 5.174 -5.075 0.381 1.00 0.00 C ATOM 190 C SER A 15 5.298 -3.908 1.362 1.00 0.00 C ATOM 191 O SER A 15 6.245 -3.130 1.296 1.00 0.00 O ATOM 192 CB SER A 15 5.193 -4.548 -1.054 1.00 0.00 C ATOM 193 OG SER A 15 4.698 -5.524 -1.954 1.00 0.00 O ATOM 0 H SER A 15 3.226 -5.692 -0.083 1.00 0.00 H new ATOM 0 HA SER A 15 6.022 -5.743 0.534 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.588 -3.644 -1.122 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.210 -4.273 -1.332 1.00 0.00 H new ATOM 0 HG SER A 15 3.725 -5.437 -2.028 1.00 0.00 H new ATOM 199 N GLY A 16 4.341 -3.798 2.277 1.00 0.00 N ATOM 200 CA GLY A 16 4.359 -2.730 3.262 1.00 0.00 C ATOM 201 C GLY A 16 5.622 -2.726 4.101 1.00 0.00 C ATOM 202 O GLY A 16 6.027 -1.689 4.623 1.00 0.00 O ATOM 0 H GLY A 16 3.547 -4.434 2.355 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.263 -1.771 2.753 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.494 -2.831 3.917 1.00 0.00 H new ATOM 206 N VAL A 17 6.243 -3.892 4.226 1.00 0.00 N ATOM 207 CA VAL A 17 7.467 -4.043 5.005 1.00 0.00 C ATOM 208 C VAL A 17 8.621 -3.217 4.440 1.00 0.00 C ATOM 209 O VAL A 17 9.581 -2.918 5.144 1.00 0.00 O ATOM 210 CB VAL A 17 7.896 -5.523 5.105 1.00 0.00 C ATOM 211 CG1 VAL A 17 6.859 -6.328 5.873 1.00 0.00 C ATOM 212 CG2 VAL A 17 8.118 -6.121 3.721 1.00 0.00 C ATOM 0 H VAL A 17 5.915 -4.756 3.793 1.00 0.00 H new ATOM 0 HA VAL A 17 7.236 -3.669 6.003 1.00 0.00 H new ATOM 0 HB VAL A 17 8.840 -5.566 5.648 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.178 -7.369 5.934 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.755 -5.921 6.879 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.900 -6.272 5.358 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.419 -7.164 3.819 1.00 0.00 H new ATOM 0 HG22 VAL A 17 7.193 -6.063 3.147 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.900 -5.564 3.205 1.00 0.00 H new ATOM 222 N ILE A 18 8.522 -2.855 3.171 1.00 0.00 N ATOM 223 CA ILE A 18 9.569 -2.066 2.525 1.00 0.00 C ATOM 224 C ILE A 18 9.382 -0.573 2.802 1.00 0.00 C ATOM 225 O ILE A 18 10.223 0.253 2.446 1.00 0.00 O ATOM 226 CB ILE A 18 9.626 -2.317 0.995 1.00 0.00 C ATOM 227 CG1 ILE A 18 10.998 -1.935 0.438 1.00 0.00 C ATOM 228 CG2 ILE A 18 8.540 -1.539 0.266 1.00 0.00 C ATOM 229 CD1 ILE A 18 12.125 -2.812 0.940 1.00 0.00 C ATOM 0 H ILE A 18 7.734 -3.091 2.568 1.00 0.00 H new ATOM 0 HA ILE A 18 10.517 -2.390 2.954 1.00 0.00 H new ATOM 0 HB ILE A 18 9.457 -3.381 0.830 1.00 0.00 H new ATOM 0 HG12 ILE A 18 10.966 -1.988 -0.650 1.00 0.00 H new ATOM 0 HG13 ILE A 18 11.211 -0.899 0.701 1.00 0.00 H new ATOM 0 HG21 ILE A 18 8.607 -1.736 -0.804 1.00 0.00 H new ATOM 0 HG22 ILE A 18 7.562 -1.850 0.632 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.673 -0.472 0.447 1.00 0.00 H new ATOM 0 HD11 ILE A 18 13.067 -2.481 0.502 1.00 0.00 H new ATOM 0 HD12 ILE A 18 12.185 -2.741 2.026 1.00 0.00 H new ATOM 0 HD13 ILE A 18 11.936 -3.847 0.654 1.00 0.00 H new ATOM 241 N GLY A 19 8.275 -0.233 3.441 1.00 0.00 N ATOM 242 CA GLY A 19 8.002 1.154 3.751 1.00 0.00 C ATOM 243 C GLY A 19 6.626 1.571 3.292 1.00 0.00 C ATOM 244 O GLY A 19 6.089 2.584 3.743 1.00 0.00 O ATOM 0 H GLY A 19 7.561 -0.892 3.751 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.089 1.310 4.826 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.751 1.787 3.275 1.00 0.00 H new ATOM 248 N CYS A 20 6.060 0.790 2.382 1.00 0.00 N ATOM 249 CA CYS A 20 4.733 1.079 1.848 1.00 0.00 C ATOM 250 C CYS A 20 3.694 1.107 2.961 1.00 0.00 C ATOM 251 O CYS A 20 3.507 0.133 3.687 1.00 0.00 O ATOM 252 CB CYS A 20 4.329 0.047 0.799 1.00 0.00 C ATOM 253 SG CYS A 20 5.513 -0.124 -0.575 1.00 0.00 S ATOM 0 H CYS A 20 6.497 -0.048 1.998 1.00 0.00 H new ATOM 0 HA CYS A 20 4.776 2.062 1.378 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.211 -0.922 1.285 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.355 0.320 0.393 1.00 0.00 H new ATOM 258 N SER A 21 3.023 2.231 3.079 1.00 0.00 N ATOM 259 CA SER A 21 2.001 2.415 4.089 1.00 0.00 C ATOM 260 C SER A 21 0.641 2.567 3.433 1.00 0.00 C ATOM 261 O SER A 21 0.527 3.182 2.371 1.00 0.00 O ATOM 262 CB SER A 21 2.311 3.650 4.927 1.00 0.00 C ATOM 263 OG SER A 21 3.632 3.599 5.439 1.00 0.00 O ATOM 0 H SER A 21 3.169 3.043 2.479 1.00 0.00 H new ATOM 0 HA SER A 21 1.987 1.539 4.737 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.187 4.546 4.319 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.601 3.723 5.751 1.00 0.00 H new ATOM 0 HG SER A 21 3.808 4.403 5.972 1.00 0.00 H new ATOM 269 N CYS A 22 -0.383 2.008 4.058 1.00 0.00 N ATOM 270 CA CYS A 22 -1.729 2.093 3.520 1.00 0.00 C ATOM 271 C CYS A 22 -2.191 3.545 3.486 1.00 0.00 C ATOM 272 O CYS A 22 -2.344 4.185 4.525 1.00 0.00 O ATOM 273 CB CYS A 22 -2.693 1.245 4.357 1.00 0.00 C ATOM 274 SG CYS A 22 -4.390 1.170 3.694 1.00 0.00 S ATOM 0 H CYS A 22 -0.307 1.493 4.935 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.723 1.705 2.501 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.298 0.232 4.430 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.728 1.647 5.369 1.00 0.00 H new ATOM 279 N THR A 23 -2.399 4.060 2.286 1.00 0.00 N ATOM 280 CA THR A 23 -2.833 5.429 2.103 1.00 0.00 C ATOM 281 C THR A 23 -4.151 5.458 1.342 1.00 0.00 C ATOM 282 O THR A 23 -4.177 5.403 0.112 1.00 0.00 O ATOM 283 CB THR A 23 -1.772 6.244 1.337 1.00 0.00 C ATOM 284 OG1 THR A 23 -0.470 5.960 1.869 1.00 0.00 O ATOM 285 CG2 THR A 23 -2.049 7.738 1.440 1.00 0.00 C ATOM 0 H THR A 23 -2.272 3.541 1.417 1.00 0.00 H new ATOM 0 HA THR A 23 -2.971 5.879 3.086 1.00 0.00 H new ATOM 0 HB THR A 23 -1.814 5.958 0.286 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.105 6.746 1.763 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.285 8.288 0.891 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.029 7.956 1.016 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.031 8.040 2.487 1.00 0.00 H new ATOM 293 N ASP A 24 -5.238 5.511 2.100 1.00 0.00 N ATOM 294 CA ASP A 24 -6.590 5.528 1.554 1.00 0.00 C ATOM 295 C ASP A 24 -6.783 4.475 0.471 1.00 0.00 C ATOM 296 O ASP A 24 -7.027 4.797 -0.691 1.00 0.00 O ATOM 297 CB ASP A 24 -6.989 6.909 1.024 1.00 0.00 C ATOM 298 CG ASP A 24 -8.458 6.943 0.626 1.00 0.00 C ATOM 299 OD1 ASP A 24 -9.315 6.644 1.486 1.00 0.00 O ATOM 300 OD2 ASP A 24 -8.763 7.221 -0.548 1.00 0.00 O ATOM 0 H ASP A 24 -5.207 5.544 3.119 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.249 5.286 2.388 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -6.799 7.663 1.788 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.370 7.164 0.163 1.00 0.00 H new ATOM 305 N LYS A 25 -6.693 3.212 0.878 1.00 0.00 N ATOM 306 CA LYS A 25 -6.894 2.070 -0.023 1.00 0.00 C ATOM 307 C LYS A 25 -5.684 1.781 -0.913 1.00 0.00 C ATOM 308 O LYS A 25 -5.654 0.754 -1.580 1.00 0.00 O ATOM 309 CB LYS A 25 -8.140 2.280 -0.906 1.00 0.00 C ATOM 310 CG LYS A 25 -9.454 1.707 -0.368 1.00 0.00 C ATOM 311 CD LYS A 25 -9.811 2.165 1.049 1.00 0.00 C ATOM 312 CE LYS A 25 -9.736 3.679 1.246 1.00 0.00 C ATOM 313 NZ LYS A 25 -10.334 4.466 0.130 1.00 0.00 N ATOM 0 H LYS A 25 -6.479 2.946 1.839 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.037 1.204 0.623 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.272 3.350 -1.063 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.947 1.836 -1.882 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.262 1.989 -1.042 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.394 0.619 -0.381 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.820 1.827 1.287 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.138 1.682 1.757 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.244 3.940 2.174 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.692 3.969 1.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.588 5.415 0.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.645 4.549 -0.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.188 3.983 -0.217 1.00 0.00 H new ATOM 327 N VAL A 26 -4.693 2.664 -0.941 1.00 0.00 N ATOM 328 CA VAL A 26 -3.514 2.431 -1.784 1.00 0.00 C ATOM 329 C VAL A 26 -2.233 2.626 -0.982 1.00 0.00 C ATOM 330 O VAL A 26 -2.061 3.643 -0.328 1.00 0.00 O ATOM 331 CB VAL A 26 -3.490 3.370 -3.013 1.00 0.00 C ATOM 332 CG1 VAL A 26 -2.317 3.036 -3.924 1.00 0.00 C ATOM 333 CG2 VAL A 26 -4.801 3.296 -3.783 1.00 0.00 C ATOM 0 H VAL A 26 -4.675 3.531 -0.405 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.575 1.401 -2.137 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.366 4.391 -2.652 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.320 3.709 -4.782 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.384 3.154 -3.373 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.407 2.006 -4.270 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.757 3.966 -4.642 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.964 2.275 -4.127 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.623 3.594 -3.132 1.00 0.00 H new ATOM 343 N CYS A 27 -1.336 1.654 -1.017 1.00 0.00 N ATOM 344 CA CYS A 27 -0.093 1.772 -0.264 1.00 0.00 C ATOM 345 C CYS A 27 0.947 2.624 -0.985 1.00 0.00 C ATOM 346 O CYS A 27 1.267 2.394 -2.157 1.00 0.00 O ATOM 347 CB CYS A 27 0.474 0.397 0.062 1.00 0.00 C ATOM 348 SG CYS A 27 -0.504 -0.505 1.303 1.00 0.00 S ATOM 0 H CYS A 27 -1.439 0.789 -1.547 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.335 2.283 0.668 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.524 -0.195 -0.852 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.496 0.509 0.425 1.00 0.00 H new ATOM 353 N TYR A 28 1.480 3.600 -0.260 1.00 0.00 N ATOM 354 CA TYR A 28 2.499 4.494 -0.786 1.00 0.00 C ATOM 355 C TYR A 28 3.813 4.252 -0.063 1.00 0.00 C ATOM 356 O TYR A 28 3.834 3.992 1.137 1.00 0.00 O ATOM 357 CB TYR A 28 2.112 5.966 -0.613 1.00 0.00 C ATOM 358 CG TYR A 28 1.006 6.461 -1.524 1.00 0.00 C ATOM 359 CD1 TYR A 28 -0.122 5.694 -1.784 1.00 0.00 C ATOM 360 CD2 TYR A 28 1.093 7.713 -2.121 1.00 0.00 C ATOM 361 CE1 TYR A 28 -1.126 6.155 -2.612 1.00 0.00 C ATOM 362 CE2 TYR A 28 0.092 8.182 -2.949 1.00 0.00 C ATOM 363 CZ TYR A 28 -1.016 7.399 -3.191 1.00 0.00 C ATOM 364 OH TYR A 28 -2.014 7.859 -4.016 1.00 0.00 O ATOM 0 H TYR A 28 1.217 3.792 0.707 1.00 0.00 H new ATOM 0 HA TYR A 28 2.598 4.285 -1.851 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.805 6.124 0.421 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.998 6.579 -0.780 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.216 4.719 -1.330 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.959 8.330 -1.934 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.994 5.542 -2.805 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.177 9.158 -3.405 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.783 8.754 -4.342 1.00 0.00 H new ATOM 374 N LEU A 29 4.894 4.367 -0.792 1.00 0.00 N ATOM 375 CA LEU A 29 6.221 4.191 -0.244 1.00 0.00 C ATOM 376 C LEU A 29 6.768 5.558 0.107 1.00 0.00 C ATOM 377 O LEU A 29 7.447 6.198 -0.704 1.00 0.00 O ATOM 378 CB LEU A 29 7.139 3.477 -1.246 1.00 0.00 C ATOM 379 CG LEU A 29 8.264 2.626 -0.638 1.00 0.00 C ATOM 380 CD1 LEU A 29 8.968 1.831 -1.726 1.00 0.00 C ATOM 381 CD2 LEU A 29 9.269 3.488 0.112 1.00 0.00 C ATOM 0 H LEU A 29 4.881 4.586 -1.788 1.00 0.00 H new ATOM 0 HA LEU A 29 6.174 3.567 0.648 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.525 2.835 -1.878 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.589 4.228 -1.896 1.00 0.00 H new ATOM 0 HG LEU A 29 7.813 1.937 0.076 1.00 0.00 H new ATOM 0 HD11 LEU A 29 9.763 1.232 -1.282 1.00 0.00 H new ATOM 0 HD12 LEU A 29 8.251 1.174 -2.219 1.00 0.00 H new ATOM 0 HD13 LEU A 29 9.395 2.516 -2.458 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.052 2.855 0.530 1.00 0.00 H new ATOM 0 HD22 LEU A 29 9.713 4.209 -0.574 1.00 0.00 H new ATOM 0 HD23 LEU A 29 8.763 4.019 0.918 1.00 0.00 H new ATOM 393 N ASN A 30 6.424 6.002 1.309 1.00 0.00 N ATOM 394 CA ASN A 30 6.838 7.304 1.830 1.00 0.00 C ATOM 395 C ASN A 30 6.604 8.422 0.820 1.00 0.00 C ATOM 396 O ASN A 30 7.345 9.403 0.780 1.00 0.00 O ATOM 397 CB ASN A 30 8.310 7.266 2.237 1.00 0.00 C ATOM 398 CG ASN A 30 8.557 6.362 3.430 1.00 0.00 C ATOM 399 OD1 ASN A 30 8.076 6.621 4.530 1.00 0.00 O ATOM 400 ND2 ASN A 30 9.300 5.284 3.218 1.00 0.00 N ATOM 0 H ASN A 30 5.846 5.467 1.957 1.00 0.00 H new ATOM 0 HA ASN A 30 6.225 7.516 2.706 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.909 6.922 1.394 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.645 8.276 2.474 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.489 4.636 3.983 1.00 0.00 H new ATOM 0 HD22 ASN A 30 9.682 5.103 2.290 1.00 0.00 H new TER 407 ASN A 30