USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 170 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 9 SER OG : rot -167:sc= -0.0322 USER MOD Set 1.2: A 12 MET CE :methyl 167:sc= -0.34 (180deg=-0.628) USER MOD Single : A 2 LYS NZ :NH3+ 148:sc= 0.711 (180deg=-0.237) USER MOD Single : A 4 LYS NZ :NH3+ -134:sc= -0.046 (180deg=-0.43) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 80:sc= 0.876 USER MOD Single : A 16 CYS SG : rot 38:sc= 1.28 USER MOD Single : A 17 THR OG1 : rot -57:sc= 0.756 USER MOD Single : A 19 SER OG : rot 65:sc= 0.938 USER MOD Single : A 22 SER OG : rot -34:sc= 0.915 USER MOD Single : A 24 LYS NZ :NH3+ 162:sc= -0.0408 (180deg=-0.463) USER MOD ----------------------------------------------------------------- ATOM 13 N LYS A 2 19.157 -2.498 4.695 1.00 0.00 N ATOM 14 CA LYS A 2 19.190 -1.508 5.831 1.00 0.00 C ATOM 15 C LYS A 2 17.863 -0.774 6.102 1.00 0.00 C ATOM 16 O LYS A 2 16.864 -0.970 5.442 1.00 0.00 O ATOM 17 CB LYS A 2 20.286 -0.437 5.559 1.00 0.00 C ATOM 18 CG LYS A 2 21.660 -1.106 5.480 1.00 0.00 C ATOM 19 CD LYS A 2 22.754 -0.049 5.305 1.00 0.00 C ATOM 20 CE LYS A 2 24.124 -0.749 5.227 1.00 0.00 C ATOM 21 NZ LYS A 2 24.201 -1.624 4.020 1.00 0.00 N ATOM 0 HA LYS A 2 19.401 -2.106 6.717 1.00 0.00 H new ATOM 0 HB2 LYS A 2 20.072 0.086 4.627 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.281 0.311 6.352 1.00 0.00 H new ATOM 0 HG2 LYS A 2 21.844 -1.684 6.386 1.00 0.00 H new ATOM 0 HG3 LYS A 2 21.684 -1.806 4.645 1.00 0.00 H new ATOM 0 HD2 LYS A 2 22.576 0.530 4.399 1.00 0.00 H new ATOM 0 HD3 LYS A 2 22.737 0.652 6.140 1.00 0.00 H new ATOM 0 HE2 LYS A 2 24.918 -0.003 5.193 1.00 0.00 H new ATOM 0 HE3 LYS A 2 24.285 -1.345 6.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 25.181 -1.649 3.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 23.897 -2.587 4.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 23.579 -1.246 3.277 1.00 0.00 H new ATOM 35 N GLY A 3 17.929 0.071 7.100 1.00 0.00 N ATOM 36 CA GLY A 3 16.753 0.889 7.540 1.00 0.00 C ATOM 37 C GLY A 3 16.327 1.994 6.559 1.00 0.00 C ATOM 38 O GLY A 3 16.971 2.253 5.560 1.00 0.00 O ATOM 0 H GLY A 3 18.775 0.233 7.646 1.00 0.00 H new ATOM 0 HA2 GLY A 3 15.906 0.222 7.703 1.00 0.00 H new ATOM 0 HA3 GLY A 3 16.987 1.347 8.501 1.00 0.00 H new ATOM 42 N LYS A 4 15.226 2.614 6.902 1.00 0.00 N ATOM 43 CA LYS A 4 14.653 3.716 6.075 1.00 0.00 C ATOM 44 C LYS A 4 15.615 4.914 6.046 1.00 0.00 C ATOM 45 O LYS A 4 16.241 5.233 7.038 1.00 0.00 O ATOM 46 CB LYS A 4 13.295 4.121 6.690 1.00 0.00 C ATOM 47 CG LYS A 4 12.567 5.189 5.839 1.00 0.00 C ATOM 48 CD LYS A 4 12.223 4.604 4.449 1.00 0.00 C ATOM 49 CE LYS A 4 11.487 5.657 3.601 1.00 0.00 C ATOM 50 NZ LYS A 4 10.209 6.052 4.260 1.00 0.00 N ATOM 0 H LYS A 4 14.689 2.396 7.741 1.00 0.00 H new ATOM 0 HA LYS A 4 14.509 3.382 5.047 1.00 0.00 H new ATOM 0 HB2 LYS A 4 12.662 3.239 6.783 1.00 0.00 H new ATOM 0 HB3 LYS A 4 13.454 4.507 7.697 1.00 0.00 H new ATOM 0 HG2 LYS A 4 11.656 5.511 6.344 1.00 0.00 H new ATOM 0 HG3 LYS A 4 13.198 6.071 5.727 1.00 0.00 H new ATOM 0 HD2 LYS A 4 13.135 4.290 3.942 1.00 0.00 H new ATOM 0 HD3 LYS A 4 11.600 3.717 4.563 1.00 0.00 H new ATOM 0 HE2 LYS A 4 12.121 6.534 3.467 1.00 0.00 H new ATOM 0 HE3 LYS A 4 11.283 5.256 2.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.443 6.060 3.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.981 5.371 5.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 10.310 7.001 4.672 1.00 0.00 H new ATOM 64 N GLY A 5 15.696 5.533 4.896 1.00 0.00 N ATOM 65 CA GLY A 5 16.588 6.716 4.705 1.00 0.00 C ATOM 66 C GLY A 5 18.076 6.344 4.809 1.00 0.00 C ATOM 67 O GLY A 5 18.919 7.220 4.789 1.00 0.00 O ATOM 0 H GLY A 5 15.170 5.262 4.065 1.00 0.00 H new ATOM 0 HA2 GLY A 5 16.394 7.161 3.729 1.00 0.00 H new ATOM 0 HA3 GLY A 5 16.351 7.472 5.453 1.00 0.00 H new ATOM 71 N ALA A 6 18.360 5.066 4.914 1.00 0.00 N ATOM 72 CA ALA A 6 19.786 4.611 5.023 1.00 0.00 C ATOM 73 C ALA A 6 20.369 4.475 3.615 1.00 0.00 C ATOM 74 O ALA A 6 19.642 4.595 2.648 1.00 0.00 O ATOM 75 CB ALA A 6 19.838 3.252 5.735 1.00 0.00 C ATOM 0 H ALA A 6 17.667 4.318 4.929 1.00 0.00 H new ATOM 0 HA ALA A 6 20.365 5.336 5.595 1.00 0.00 H new ATOM 0 HB1 ALA A 6 20.874 2.922 5.814 1.00 0.00 H new ATOM 0 HB2 ALA A 6 19.411 3.348 6.733 1.00 0.00 H new ATOM 0 HB3 ALA A 6 19.267 2.520 5.164 1.00 0.00 H new ATOM 81 N LYS A 7 21.654 4.229 3.527 1.00 0.00 N ATOM 82 CA LYS A 7 22.291 4.084 2.181 1.00 0.00 C ATOM 83 C LYS A 7 21.536 2.990 1.423 1.00 0.00 C ATOM 84 O LYS A 7 21.198 1.968 1.993 1.00 0.00 O ATOM 85 CB LYS A 7 23.783 3.701 2.342 1.00 0.00 C ATOM 86 CG LYS A 7 23.971 2.352 3.082 1.00 0.00 C ATOM 87 CD LYS A 7 25.480 2.001 3.167 1.00 0.00 C ATOM 88 CE LYS A 7 26.254 3.028 4.018 1.00 0.00 C ATOM 89 NZ LYS A 7 27.690 2.639 4.087 1.00 0.00 N ATOM 0 H LYS A 7 22.284 4.123 4.322 1.00 0.00 H new ATOM 0 HA LYS A 7 22.243 5.023 1.630 1.00 0.00 H new ATOM 0 HB2 LYS A 7 24.248 3.640 1.358 1.00 0.00 H new ATOM 0 HB3 LYS A 7 24.300 4.488 2.891 1.00 0.00 H new ATOM 0 HG2 LYS A 7 23.547 2.415 4.084 1.00 0.00 H new ATOM 0 HG3 LYS A 7 23.434 1.562 2.557 1.00 0.00 H new ATOM 0 HD2 LYS A 7 25.599 1.007 3.598 1.00 0.00 H new ATOM 0 HD3 LYS A 7 25.903 1.966 2.163 1.00 0.00 H new ATOM 0 HE2 LYS A 7 26.157 4.023 3.583 1.00 0.00 H new ATOM 0 HE3 LYS A 7 25.831 3.076 5.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 28.210 3.333 4.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 27.774 1.698 4.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 28.090 2.615 3.127 1.00 0.00 H new ATOM 103 N CYS A 8 21.289 3.242 0.166 1.00 0.00 N ATOM 104 CA CYS A 8 20.550 2.239 -0.651 1.00 0.00 C ATOM 105 C CYS A 8 21.208 1.913 -1.988 1.00 0.00 C ATOM 106 O CYS A 8 22.268 2.416 -2.309 1.00 0.00 O ATOM 107 CB CYS A 8 19.172 2.785 -0.878 1.00 0.00 C ATOM 108 SG CYS A 8 18.965 4.300 -1.842 1.00 0.00 S ATOM 0 H CYS A 8 21.564 4.092 -0.327 1.00 0.00 H new ATOM 0 HA CYS A 8 20.540 1.297 -0.103 1.00 0.00 H new ATOM 0 HB2 CYS A 8 18.587 2.005 -1.365 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.723 2.956 0.100 1.00 0.00 H new ATOM 113 N SER A 9 20.530 1.064 -2.721 1.00 0.00 N ATOM 114 CA SER A 9 21.018 0.629 -4.060 1.00 0.00 C ATOM 115 C SER A 9 19.825 0.480 -5.010 1.00 0.00 C ATOM 116 O SER A 9 18.915 -0.283 -4.751 1.00 0.00 O ATOM 117 CB SER A 9 21.732 -0.705 -3.908 1.00 0.00 C ATOM 118 OG SER A 9 22.809 -0.453 -3.015 1.00 0.00 O ATOM 0 H SER A 9 19.642 0.648 -2.439 1.00 0.00 H new ATOM 0 HA SER A 9 21.707 1.368 -4.470 1.00 0.00 H new ATOM 0 HB2 SER A 9 21.062 -1.467 -3.511 1.00 0.00 H new ATOM 0 HB3 SER A 9 22.095 -1.069 -4.869 1.00 0.00 H new ATOM 0 HG SER A 9 23.431 -1.210 -3.030 1.00 0.00 H new ATOM 124 N ARG A 10 19.867 1.221 -6.087 1.00 0.00 N ATOM 125 CA ARG A 10 18.767 1.171 -7.100 1.00 0.00 C ATOM 126 C ARG A 10 18.696 -0.143 -7.885 1.00 0.00 C ATOM 127 O ARG A 10 17.892 -0.263 -8.791 1.00 0.00 O ATOM 128 CB ARG A 10 18.946 2.323 -8.095 1.00 0.00 C ATOM 129 CG ARG A 10 18.648 3.676 -7.427 1.00 0.00 C ATOM 130 CD ARG A 10 18.792 4.800 -8.493 1.00 0.00 C ATOM 131 NE ARG A 10 18.068 4.422 -9.757 1.00 0.00 N ATOM 132 CZ ARG A 10 16.798 4.096 -9.818 1.00 0.00 C ATOM 133 NH1 ARG A 10 16.037 4.096 -8.758 1.00 0.00 N ATOM 134 NH2 ARG A 10 16.328 3.757 -10.987 1.00 0.00 N ATOM 0 H ARG A 10 20.624 1.866 -6.311 1.00 0.00 H new ATOM 0 HA ARG A 10 17.836 1.255 -6.540 1.00 0.00 H new ATOM 0 HB2 ARG A 10 19.965 2.320 -8.481 1.00 0.00 H new ATOM 0 HB3 ARG A 10 18.282 2.179 -8.947 1.00 0.00 H new ATOM 0 HG2 ARG A 10 17.641 3.678 -7.009 1.00 0.00 H new ATOM 0 HG3 ARG A 10 19.336 3.849 -6.600 1.00 0.00 H new ATOM 0 HD2 ARG A 10 18.390 5.734 -8.102 1.00 0.00 H new ATOM 0 HD3 ARG A 10 19.847 4.972 -8.708 1.00 0.00 H new ATOM 0 HE ARG A 10 18.601 4.419 -10.627 1.00 0.00 H new ATOM 0 HH11 ARG A 10 16.426 4.354 -7.851 1.00 0.00 H new ATOM 0 HH12 ARG A 10 15.053 3.838 -8.836 1.00 0.00 H new ATOM 0 HH21 ARG A 10 16.941 3.754 -11.802 1.00 0.00 H new ATOM 0 HH22 ARG A 10 15.347 3.495 -11.086 1.00 0.00 H new ATOM 148 N LEU A 11 19.524 -1.089 -7.528 1.00 0.00 N ATOM 149 CA LEU A 11 19.514 -2.394 -8.249 1.00 0.00 C ATOM 150 C LEU A 11 19.778 -3.553 -7.266 1.00 0.00 C ATOM 151 O LEU A 11 19.707 -4.705 -7.649 1.00 0.00 O ATOM 152 CB LEU A 11 20.598 -2.286 -9.356 1.00 0.00 C ATOM 153 CG LEU A 11 20.619 -3.516 -10.297 1.00 0.00 C ATOM 154 CD1 LEU A 11 19.284 -3.651 -11.066 1.00 0.00 C ATOM 155 CD2 LEU A 11 21.779 -3.370 -11.303 1.00 0.00 C ATOM 0 H LEU A 11 20.204 -1.014 -6.771 1.00 0.00 H new ATOM 0 HA LEU A 11 18.545 -2.608 -8.700 1.00 0.00 H new ATOM 0 HB2 LEU A 11 20.421 -1.386 -9.945 1.00 0.00 H new ATOM 0 HB3 LEU A 11 21.577 -2.174 -8.890 1.00 0.00 H new ATOM 0 HG LEU A 11 20.758 -4.412 -9.691 1.00 0.00 H new ATOM 0 HD11 LEU A 11 19.327 -4.523 -11.719 1.00 0.00 H new ATOM 0 HD12 LEU A 11 18.465 -3.769 -10.356 1.00 0.00 H new ATOM 0 HD13 LEU A 11 19.118 -2.756 -11.666 1.00 0.00 H new ATOM 0 HD21 LEU A 11 21.796 -4.235 -11.967 1.00 0.00 H new ATOM 0 HD22 LEU A 11 21.638 -2.463 -11.892 1.00 0.00 H new ATOM 0 HD23 LEU A 11 22.724 -3.309 -10.763 1.00 0.00 H new ATOM 167 N MET A 12 20.067 -3.221 -6.029 1.00 0.00 N ATOM 168 CA MET A 12 20.340 -4.273 -4.992 1.00 0.00 C ATOM 169 C MET A 12 19.321 -4.115 -3.873 1.00 0.00 C ATOM 170 O MET A 12 19.113 -5.017 -3.084 1.00 0.00 O ATOM 171 CB MET A 12 21.801 -4.104 -4.476 1.00 0.00 C ATOM 172 CG MET A 12 22.163 -5.216 -3.470 1.00 0.00 C ATOM 173 SD MET A 12 23.852 -5.220 -2.817 1.00 0.00 S ATOM 174 CE MET A 12 23.623 -4.040 -1.463 1.00 0.00 C ATOM 0 H MET A 12 20.126 -2.261 -5.690 1.00 0.00 H new ATOM 0 HA MET A 12 20.245 -5.277 -5.406 1.00 0.00 H new ATOM 0 HB2 MET A 12 22.493 -4.130 -5.318 1.00 0.00 H new ATOM 0 HB3 MET A 12 21.913 -3.129 -4.002 1.00 0.00 H new ATOM 0 HG2 MET A 12 21.475 -5.147 -2.628 1.00 0.00 H new ATOM 0 HG3 MET A 12 21.984 -6.178 -3.950 1.00 0.00 H new ATOM 0 HE1 MET A 12 24.485 -4.078 -0.797 1.00 0.00 H new ATOM 0 HE2 MET A 12 23.523 -3.034 -1.870 1.00 0.00 H new ATOM 0 HE3 MET A 12 22.723 -4.297 -0.905 1.00 0.00 H new ATOM 184 N TYR A 13 18.716 -2.957 -3.863 1.00 0.00 N ATOM 185 CA TYR A 13 17.680 -2.598 -2.857 1.00 0.00 C ATOM 186 C TYR A 13 18.116 -3.015 -1.456 1.00 0.00 C ATOM 187 O TYR A 13 17.559 -3.880 -0.805 1.00 0.00 O ATOM 188 CB TYR A 13 16.374 -3.281 -3.300 1.00 0.00 C ATOM 189 CG TYR A 13 16.091 -2.797 -4.735 1.00 0.00 C ATOM 190 CD1 TYR A 13 15.691 -1.496 -4.975 1.00 0.00 C ATOM 191 CD2 TYR A 13 16.249 -3.657 -5.806 1.00 0.00 C ATOM 192 CE1 TYR A 13 15.455 -1.063 -6.263 1.00 0.00 C ATOM 193 CE2 TYR A 13 16.012 -3.223 -7.093 1.00 0.00 C ATOM 194 CZ TYR A 13 15.615 -1.924 -7.330 1.00 0.00 C ATOM 195 OH TYR A 13 15.379 -1.490 -8.618 1.00 0.00 O ATOM 0 H TYR A 13 18.908 -2.218 -4.540 1.00 0.00 H new ATOM 0 HA TYR A 13 17.530 -1.520 -2.806 1.00 0.00 H new ATOM 0 HB2 TYR A 13 16.474 -4.366 -3.269 1.00 0.00 H new ATOM 0 HB3 TYR A 13 15.553 -3.018 -2.633 1.00 0.00 H new ATOM 0 HD1 TYR A 13 15.562 -0.813 -4.148 1.00 0.00 H new ATOM 0 HD2 TYR A 13 16.560 -4.677 -5.633 1.00 0.00 H new ATOM 0 HE1 TYR A 13 15.143 -0.044 -6.438 1.00 0.00 H new ATOM 0 HE2 TYR A 13 16.138 -3.905 -7.921 1.00 0.00 H new ATOM 0 HH TYR A 13 16.159 -0.994 -8.944 1.00 0.00 H new ATOM 205 N ASP A 14 19.154 -2.322 -1.080 1.00 0.00 N ATOM 206 CA ASP A 14 19.836 -2.469 0.244 1.00 0.00 C ATOM 207 C ASP A 14 18.962 -1.821 1.343 1.00 0.00 C ATOM 208 O ASP A 14 19.445 -1.410 2.378 1.00 0.00 O ATOM 209 CB ASP A 14 21.216 -1.774 0.138 1.00 0.00 C ATOM 210 CG ASP A 14 22.014 -1.878 1.457 1.00 0.00 C ATOM 211 OD1 ASP A 14 22.386 -2.992 1.792 1.00 0.00 O ATOM 212 OD2 ASP A 14 22.207 -0.833 2.058 1.00 0.00 O ATOM 0 H ASP A 14 19.585 -1.614 -1.675 1.00 0.00 H new ATOM 0 HA ASP A 14 19.977 -3.517 0.507 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.790 -2.227 -0.671 1.00 0.00 H new ATOM 0 HB3 ASP A 14 21.075 -0.724 -0.120 1.00 0.00 H new ATOM 217 N CYS A 15 17.689 -1.746 1.056 1.00 0.00 N ATOM 218 CA CYS A 15 16.685 -1.159 1.993 1.00 0.00 C ATOM 219 C CYS A 15 15.682 -2.197 2.510 1.00 0.00 C ATOM 220 O CYS A 15 14.673 -2.475 1.886 1.00 0.00 O ATOM 221 CB CYS A 15 15.967 -0.061 1.254 1.00 0.00 C ATOM 222 SG CYS A 15 17.054 1.252 0.668 1.00 0.00 S ATOM 0 H CYS A 15 17.290 -2.080 0.179 1.00 0.00 H new ATOM 0 HA CYS A 15 17.202 -0.775 2.873 1.00 0.00 H new ATOM 0 HB2 CYS A 15 15.442 -0.492 0.402 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.211 0.371 1.909 1.00 0.00 H new ATOM 227 N CYS A 16 16.012 -2.733 3.659 1.00 0.00 N ATOM 228 CA CYS A 16 15.166 -3.762 4.328 1.00 0.00 C ATOM 229 C CYS A 16 13.701 -3.323 4.362 1.00 0.00 C ATOM 230 O CYS A 16 12.794 -4.108 4.163 1.00 0.00 O ATOM 231 CB CYS A 16 15.640 -3.960 5.763 1.00 0.00 C ATOM 232 SG CYS A 16 17.338 -4.487 6.092 1.00 0.00 S ATOM 0 H CYS A 16 16.859 -2.490 4.173 1.00 0.00 H new ATOM 0 HA CYS A 16 15.253 -4.691 3.764 1.00 0.00 H new ATOM 0 HB2 CYS A 16 15.486 -3.017 6.288 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.978 -4.693 6.224 1.00 0.00 H new ATOM 0 HG CYS A 16 18.142 -3.913 5.247 1.00 0.00 H new ATOM 237 N THR A 17 13.558 -2.050 4.618 1.00 0.00 N ATOM 238 CA THR A 17 12.214 -1.414 4.703 1.00 0.00 C ATOM 239 C THR A 17 11.878 -0.525 3.484 1.00 0.00 C ATOM 240 O THR A 17 11.481 0.616 3.633 1.00 0.00 O ATOM 241 CB THR A 17 12.204 -0.631 6.057 1.00 0.00 C ATOM 242 OG1 THR A 17 10.929 -0.009 6.155 1.00 0.00 O ATOM 243 CG2 THR A 17 13.237 0.511 6.101 1.00 0.00 C ATOM 0 H THR A 17 14.337 -1.410 4.775 1.00 0.00 H new ATOM 0 HA THR A 17 11.426 -2.167 4.680 1.00 0.00 H new ATOM 0 HB THR A 17 12.432 -1.336 6.856 1.00 0.00 H new ATOM 0 HG1 THR A 17 10.781 0.560 5.371 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.181 1.016 7.066 1.00 0.00 H new ATOM 0 HG22 THR A 17 14.238 0.102 5.963 1.00 0.00 H new ATOM 0 HG23 THR A 17 13.024 1.225 5.305 1.00 0.00 H new ATOM 251 N GLY A 18 12.043 -1.073 2.301 1.00 0.00 N ATOM 252 CA GLY A 18 11.729 -0.281 1.066 1.00 0.00 C ATOM 253 C GLY A 18 12.668 -0.477 -0.127 1.00 0.00 C ATOM 254 O GLY A 18 13.247 -1.529 -0.314 1.00 0.00 O ATOM 0 H GLY A 18 12.377 -2.023 2.138 1.00 0.00 H new ATOM 0 HA2 GLY A 18 10.717 -0.531 0.748 1.00 0.00 H new ATOM 0 HA3 GLY A 18 11.728 0.777 1.330 1.00 0.00 H new ATOM 258 N SER A 19 12.765 0.582 -0.892 1.00 0.00 N ATOM 259 CA SER A 19 13.620 0.620 -2.120 1.00 0.00 C ATOM 260 C SER A 19 14.537 1.846 -2.049 1.00 0.00 C ATOM 261 O SER A 19 14.358 2.700 -1.199 1.00 0.00 O ATOM 262 CB SER A 19 12.686 0.693 -3.346 1.00 0.00 C ATOM 263 OG SER A 19 13.545 0.723 -4.477 1.00 0.00 O ATOM 0 H SER A 19 12.268 1.454 -0.708 1.00 0.00 H new ATOM 0 HA SER A 19 14.246 -0.269 -2.198 1.00 0.00 H new ATOM 0 HB2 SER A 19 12.019 -0.168 -3.383 1.00 0.00 H new ATOM 0 HB3 SER A 19 12.057 1.582 -3.307 1.00 0.00 H new ATOM 0 HG SER A 19 14.036 -0.123 -4.537 1.00 0.00 H new ATOM 269 N CYS A 20 15.490 1.898 -2.949 1.00 0.00 N ATOM 270 CA CYS A 20 16.439 3.043 -2.964 1.00 0.00 C ATOM 271 C CYS A 20 15.778 4.317 -3.499 1.00 0.00 C ATOM 272 O CYS A 20 14.807 4.254 -4.229 1.00 0.00 O ATOM 273 CB CYS A 20 17.623 2.637 -3.833 1.00 0.00 C ATOM 274 SG CYS A 20 19.115 3.653 -3.747 1.00 0.00 S ATOM 0 H CYS A 20 15.647 1.195 -3.671 1.00 0.00 H new ATOM 0 HA CYS A 20 16.765 3.271 -1.949 1.00 0.00 H new ATOM 0 HB2 CYS A 20 17.897 1.615 -3.570 1.00 0.00 H new ATOM 0 HB3 CYS A 20 17.288 2.620 -4.870 1.00 0.00 H new ATOM 279 N ARG A 21 16.338 5.435 -3.110 1.00 0.00 N ATOM 280 CA ARG A 21 15.810 6.757 -3.546 1.00 0.00 C ATOM 281 C ARG A 21 17.021 7.674 -3.770 1.00 0.00 C ATOM 282 O ARG A 21 17.356 8.515 -2.957 1.00 0.00 O ATOM 283 CB ARG A 21 14.865 7.309 -2.439 1.00 0.00 C ATOM 284 CG ARG A 21 14.224 8.639 -2.890 1.00 0.00 C ATOM 285 CD ARG A 21 13.305 9.154 -1.766 1.00 0.00 C ATOM 286 NE ARG A 21 12.689 10.445 -2.207 1.00 0.00 N ATOM 287 CZ ARG A 21 11.641 10.481 -2.994 1.00 0.00 C ATOM 288 NH1 ARG A 21 11.091 9.378 -3.427 1.00 0.00 N ATOM 289 NH2 ARG A 21 11.168 11.650 -3.327 1.00 0.00 N ATOM 0 H ARG A 21 17.153 5.484 -2.498 1.00 0.00 H new ATOM 0 HA ARG A 21 15.233 6.688 -4.469 1.00 0.00 H new ATOM 0 HB2 ARG A 21 14.086 6.579 -2.220 1.00 0.00 H new ATOM 0 HB3 ARG A 21 15.426 7.463 -1.517 1.00 0.00 H new ATOM 0 HG2 ARG A 21 14.997 9.374 -3.112 1.00 0.00 H new ATOM 0 HG3 ARG A 21 13.653 8.491 -3.806 1.00 0.00 H new ATOM 0 HD2 ARG A 21 12.529 8.421 -1.546 1.00 0.00 H new ATOM 0 HD3 ARG A 21 13.875 9.301 -0.849 1.00 0.00 H new ATOM 0 HE ARG A 21 13.097 11.323 -1.886 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.477 8.474 -3.153 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.276 9.421 -4.039 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.612 12.499 -2.977 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.354 11.716 -3.938 1.00 0.00 H new ATOM 303 N SER A 22 17.640 7.427 -4.899 1.00 0.00 N ATOM 304 CA SER A 22 18.848 8.183 -5.371 1.00 0.00 C ATOM 305 C SER A 22 20.068 7.993 -4.454 1.00 0.00 C ATOM 306 O SER A 22 21.108 8.581 -4.680 1.00 0.00 O ATOM 307 CB SER A 22 18.465 9.693 -5.477 1.00 0.00 C ATOM 308 OG SER A 22 19.614 10.345 -5.999 1.00 0.00 O ATOM 0 H SER A 22 17.342 6.696 -5.545 1.00 0.00 H new ATOM 0 HA SER A 22 19.144 7.791 -6.344 1.00 0.00 H new ATOM 0 HB2 SER A 22 17.604 9.834 -6.131 1.00 0.00 H new ATOM 0 HB3 SER A 22 18.194 10.098 -4.502 1.00 0.00 H new ATOM 0 HG SER A 22 20.422 9.907 -5.658 1.00 0.00 H new ATOM 314 N GLY A 23 19.905 7.172 -3.448 1.00 0.00 N ATOM 315 CA GLY A 23 21.024 6.911 -2.491 1.00 0.00 C ATOM 316 C GLY A 23 20.541 6.729 -1.048 1.00 0.00 C ATOM 317 O GLY A 23 21.308 6.305 -0.205 1.00 0.00 O ATOM 0 H GLY A 23 19.041 6.669 -3.247 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.563 6.017 -2.804 1.00 0.00 H new ATOM 0 HA3 GLY A 23 21.731 7.740 -2.531 1.00 0.00 H new ATOM 321 N LYS A 24 19.294 7.050 -0.804 1.00 0.00 N ATOM 322 CA LYS A 24 18.715 6.910 0.574 1.00 0.00 C ATOM 323 C LYS A 24 17.500 5.996 0.451 1.00 0.00 C ATOM 324 O LYS A 24 16.854 6.017 -0.577 1.00 0.00 O ATOM 325 CB LYS A 24 18.286 8.290 1.101 1.00 0.00 C ATOM 326 CG LYS A 24 19.519 9.213 1.191 1.00 0.00 C ATOM 327 CD LYS A 24 19.087 10.593 1.733 1.00 0.00 C ATOM 328 CE LYS A 24 20.312 11.522 1.832 1.00 0.00 C ATOM 329 NZ LYS A 24 20.931 11.709 0.490 1.00 0.00 N ATOM 0 H LYS A 24 18.645 7.406 -1.505 1.00 0.00 H new ATOM 0 HA LYS A 24 19.446 6.496 1.269 1.00 0.00 H new ATOM 0 HB2 LYS A 24 17.539 8.728 0.439 1.00 0.00 H new ATOM 0 HB3 LYS A 24 17.822 8.188 2.082 1.00 0.00 H new ATOM 0 HG2 LYS A 24 20.271 8.772 1.846 1.00 0.00 H new ATOM 0 HG3 LYS A 24 19.977 9.323 0.208 1.00 0.00 H new ATOM 0 HD2 LYS A 24 18.337 11.034 1.076 1.00 0.00 H new ATOM 0 HD3 LYS A 24 18.625 10.480 2.714 1.00 0.00 H new ATOM 0 HE2 LYS A 24 20.012 12.488 2.239 1.00 0.00 H new ATOM 0 HE3 LYS A 24 21.043 11.099 2.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 21.544 12.549 0.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 21.498 10.871 0.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 20.184 11.838 -0.222 1.00 0.00 H new ATOM 343 N CYS A 25 17.188 5.218 1.457 1.00 0.00 N ATOM 344 CA CYS A 25 16.001 4.332 1.314 1.00 0.00 C ATOM 345 C CYS A 25 14.675 5.093 1.324 1.00 0.00 C ATOM 346 O CYS A 25 14.289 5.714 2.294 1.00 0.00 O ATOM 347 CB CYS A 25 16.052 3.316 2.436 1.00 0.00 C ATOM 348 SG CYS A 25 17.481 2.216 2.388 1.00 0.00 S ATOM 0 H CYS A 25 17.688 5.160 2.344 1.00 0.00 H new ATOM 0 HA CYS A 25 16.043 3.844 0.340 1.00 0.00 H new ATOM 0 HB2 CYS A 25 16.049 3.846 3.389 1.00 0.00 H new ATOM 0 HB3 CYS A 25 15.145 2.713 2.404 1.00 0.00 H new