USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 201 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 143:sc= -0.0881 (180deg=-0.59) USER MOD Single : A 11 HIS : no HD1:sc= -0.0498 X(o=-0.05,f=0) USER MOD Single : A 12 ASN : amide:sc= -0.0776 X(o=-0.078,f=-0.076) USER MOD Single : A 14 HIS : no HD1:sc= -0.194 X(o=-0.19,f=-0.013) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot -48:sc= 0.848 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 3 -0.861 1.858 -5.936 1.00 72.33 N ATOM 32 CA CYS A 3 -0.890 2.776 -7.068 1.00 43.33 C ATOM 33 C CYS A 3 -2.322 3.013 -7.541 1.00 43.21 C ATOM 34 O CYS A 3 -3.185 2.148 -7.397 1.00 42.34 O ATOM 35 CB CYS A 3 -0.046 2.226 -8.220 1.00 55.12 C ATOM 36 SG CYS A 3 -0.508 0.542 -8.741 1.00 33.24 S ATOM 0 HA CYS A 3 -0.471 3.728 -6.741 1.00 43.33 H new ATOM 0 HB2 CYS A 3 -0.135 2.897 -9.075 1.00 55.12 H new ATOM 0 HB3 CYS A 3 1.002 2.228 -7.922 1.00 55.12 H new ATOM 41 N ALA A 4 -2.564 4.191 -8.106 1.00 13.20 N ATOM 42 CA ALA A 4 -3.891 4.542 -8.601 1.00 44.14 C ATOM 43 C ALA A 4 -4.091 4.047 -10.030 1.00 41.44 C ATOM 44 O ALA A 4 -3.127 3.743 -10.731 1.00 21.54 O ATOM 45 CB ALA A 4 -4.101 6.047 -8.527 1.00 44.33 C ATOM 0 H ALA A 4 -1.860 4.918 -8.233 1.00 13.20 H new ATOM 0 HA ALA A 4 -4.630 4.052 -7.967 1.00 44.14 H new ATOM 0 HB1 ALA A 4 -5.095 6.294 -8.899 1.00 44.33 H new ATOM 0 HB2 ALA A 4 -4.009 6.377 -7.492 1.00 44.33 H new ATOM 0 HB3 ALA A 4 -3.350 6.550 -9.136 1.00 44.33 H new ATOM 51 N GLU A 5 -5.349 3.968 -10.452 1.00 12.14 N ATOM 52 CA GLU A 5 -5.674 3.507 -11.797 1.00 52.13 C ATOM 53 C GLU A 5 -6.181 4.661 -12.658 1.00 43.43 C ATOM 54 O GLU A 5 -6.315 5.790 -12.188 1.00 3.31 O ATOM 55 CB GLU A 5 -6.726 2.398 -11.740 1.00 55.21 C ATOM 56 CG GLU A 5 -6.178 1.064 -11.261 1.00 31.41 C ATOM 57 CD GLU A 5 -7.265 0.131 -10.765 1.00 24.33 C ATOM 58 OE1 GLU A 5 -7.679 0.270 -9.595 1.00 15.22 O1- ATOM 59 OE2 GLU A 5 -7.703 -0.738 -11.548 1.00 0.02 O ATOM 0 H GLU A 5 -6.158 4.217 -9.883 1.00 12.14 H new ATOM 0 HA GLU A 5 -4.764 3.111 -12.248 1.00 52.13 H new ATOM 0 HB2 GLU A 5 -7.534 2.709 -11.077 1.00 55.21 H new ATOM 0 HB3 GLU A 5 -7.159 2.268 -12.732 1.00 55.21 H new ATOM 0 HG2 GLU A 5 -5.637 0.584 -12.076 1.00 31.41 H new ATOM 0 HG3 GLU A 5 -5.460 1.237 -10.460 1.00 31.41 H new ATOM 66 N LYS A 6 -6.463 4.367 -13.924 1.00 53.43 N ATOM 67 CA LYS A 6 -6.957 5.377 -14.852 1.00 22.21 C ATOM 68 C LYS A 6 -8.245 6.007 -14.336 1.00 10.44 C ATOM 69 O LYS A 6 -9.225 5.313 -14.069 1.00 72.14 O ATOM 70 CB LYS A 6 -7.196 4.757 -16.231 1.00 73.14 C ATOM 71 CG LYS A 6 -7.884 5.695 -17.208 1.00 4.13 C ATOM 72 CD LYS A 6 -8.191 5.002 -18.525 1.00 53.41 C ATOM 73 CE LYS A 6 -9.537 4.294 -18.482 1.00 41.42 C ATOM 74 NZ LYS A 6 -9.712 3.367 -19.633 1.00 73.04 N1+ ATOM 0 H LYS A 6 -6.358 3.437 -14.330 1.00 53.43 H new ATOM 0 HA LYS A 6 -6.201 6.158 -14.937 1.00 22.21 H new ATOM 0 HB2 LYS A 6 -6.240 4.446 -16.651 1.00 73.14 H new ATOM 0 HB3 LYS A 6 -7.801 3.858 -16.116 1.00 73.14 H new ATOM 0 HG2 LYS A 6 -8.809 6.066 -16.767 1.00 4.13 H new ATOM 0 HG3 LYS A 6 -7.248 6.561 -17.391 1.00 4.13 H new ATOM 0 HD2 LYS A 6 -8.190 5.735 -19.332 1.00 53.41 H new ATOM 0 HD3 LYS A 6 -7.406 4.280 -18.749 1.00 53.41 H new ATOM 0 HE2 LYS A 6 -9.624 3.736 -17.550 1.00 41.42 H new ATOM 0 HE3 LYS A 6 -10.337 5.034 -18.487 1.00 41.42 H new ATOM 0 HZ1 LYS A 6 -10.641 2.904 -19.568 1.00 73.04 H new ATOM 0 HZ2 LYS A 6 -9.654 3.903 -20.522 1.00 73.04 H new ATOM 0 HZ3 LYS A 6 -8.963 2.645 -19.614 1.00 73.04 H new ATOM 88 N GLY A 7 -8.238 7.330 -14.198 1.00 65.54 N ATOM 89 CA GLY A 7 -9.413 8.032 -13.716 1.00 35.34 C ATOM 90 C GLY A 7 -9.396 8.224 -12.212 1.00 65.24 C ATOM 91 O GLY A 7 -10.089 9.093 -11.684 1.00 13.33 O ATOM 0 H GLY A 7 -7.439 7.928 -14.412 1.00 65.54 H new ATOM 0 HA2 GLY A 7 -9.477 9.005 -14.203 1.00 35.34 H new ATOM 0 HA3 GLY A 7 -10.307 7.475 -13.998 1.00 35.34 H new ATOM 95 N ILE A 8 -8.604 7.410 -11.522 1.00 53.05 N ATOM 96 CA ILE A 8 -8.502 7.495 -10.071 1.00 25.51 C ATOM 97 C ILE A 8 -7.645 8.683 -9.648 1.00 21.01 C ATOM 98 O ILE A 8 -6.417 8.638 -9.732 1.00 10.01 O ATOM 99 CB ILE A 8 -7.905 6.207 -9.473 1.00 72.32 C ATOM 100 CG1 ILE A 8 -8.653 4.981 -9.998 1.00 70.21 C ATOM 101 CG2 ILE A 8 -7.958 6.255 -7.952 1.00 10.44 C ATOM 102 CD1 ILE A 8 -10.120 4.964 -9.631 1.00 31.12 C ATOM 0 H ILE A 8 -8.024 6.685 -11.944 1.00 53.05 H new ATOM 0 HA ILE A 8 -9.515 7.628 -9.691 1.00 25.51 H new ATOM 0 HB ILE A 8 -6.862 6.132 -9.779 1.00 72.32 H new ATOM 0 HG12 ILE A 8 -8.558 4.945 -11.083 1.00 70.21 H new ATOM 0 HG13 ILE A 8 -8.179 4.081 -9.607 1.00 70.21 H new ATOM 0 HG21 ILE A 8 -7.533 5.338 -7.544 1.00 10.44 H new ATOM 0 HG22 ILE A 8 -7.385 7.111 -7.595 1.00 10.44 H new ATOM 0 HG23 ILE A 8 -8.994 6.350 -7.627 1.00 10.44 H new ATOM 0 HD11 ILE A 8 -10.586 4.066 -10.037 1.00 31.12 H new ATOM 0 HD12 ILE A 8 -10.224 4.968 -8.546 1.00 31.12 H new ATOM 0 HD13 ILE A 8 -10.609 5.845 -10.046 1.00 31.12 H new ATOM 114 N LYS A 9 -8.298 9.745 -9.193 1.00 24.43 N ATOM 115 CA LYS A 9 -7.598 10.946 -8.754 1.00 63.34 C ATOM 116 C LYS A 9 -6.587 10.617 -7.659 1.00 64.35 C ATOM 117 O LYS A 9 -6.904 9.915 -6.698 1.00 64.23 O ATOM 118 CB LYS A 9 -8.596 11.987 -8.243 1.00 13.33 C ATOM 119 CG LYS A 9 -9.273 12.775 -9.352 1.00 43.05 C ATOM 120 CD LYS A 9 -10.709 13.123 -8.992 1.00 53.10 C ATOM 121 CE LYS A 9 -11.672 12.028 -9.423 1.00 71.31 C ATOM 122 NZ LYS A 9 -11.829 10.982 -8.375 1.00 32.34 N1+ ATOM 0 H LYS A 9 -9.314 9.799 -9.118 1.00 24.43 H new ATOM 0 HA LYS A 9 -7.062 11.356 -9.610 1.00 63.34 H new ATOM 0 HB2 LYS A 9 -9.359 11.485 -7.647 1.00 13.33 H new ATOM 0 HB3 LYS A 9 -8.078 12.680 -7.580 1.00 13.33 H new ATOM 0 HG2 LYS A 9 -8.713 13.690 -9.544 1.00 43.05 H new ATOM 0 HG3 LYS A 9 -9.259 12.194 -10.274 1.00 43.05 H new ATOM 0 HD2 LYS A 9 -10.789 13.276 -7.916 1.00 53.10 H new ATOM 0 HD3 LYS A 9 -10.987 14.063 -9.469 1.00 53.10 H new ATOM 0 HE2 LYS A 9 -12.644 12.467 -9.646 1.00 71.31 H new ATOM 0 HE3 LYS A 9 -11.311 11.569 -10.343 1.00 71.31 H new ATOM 0 HZ1 LYS A 9 -12.816 10.654 -8.357 1.00 32.34 H new ATOM 0 HZ2 LYS A 9 -11.202 10.180 -8.588 1.00 32.34 H new ATOM 0 HZ3 LYS A 9 -11.579 11.380 -7.447 1.00 32.34 H new ATOM 136 N CYS A 10 -5.370 11.129 -7.810 1.00 32.15 N ATOM 137 CA CYS A 10 -4.313 10.889 -6.835 1.00 13.41 C ATOM 138 C CYS A 10 -3.811 12.204 -6.245 1.00 5.45 C ATOM 139 O CYS A 10 -3.613 13.185 -6.964 1.00 62.30 O ATOM 140 CB CYS A 10 -3.153 10.133 -7.485 1.00 31.41 C ATOM 141 SG CYS A 10 -2.596 10.843 -9.067 1.00 21.53 S ATOM 0 H CYS A 10 -5.091 11.713 -8.599 1.00 32.15 H new ATOM 0 HA CYS A 10 -4.726 10.283 -6.029 1.00 13.41 H new ATOM 0 HB2 CYS A 10 -2.312 10.114 -6.792 1.00 31.41 H new ATOM 0 HB3 CYS A 10 -3.454 9.098 -7.649 1.00 31.41 H new ATOM 146 N HIS A 11 -3.606 12.217 -4.931 1.00 42.42 N ATOM 147 CA HIS A 11 -3.127 13.411 -4.244 1.00 71.02 C ATOM 148 C HIS A 11 -1.607 13.381 -4.101 1.00 41.55 C ATOM 149 O HIS A 11 -0.923 14.344 -4.445 1.00 55.20 O ATOM 150 CB HIS A 11 -3.778 13.527 -2.866 1.00 11.35 C ATOM 151 CG HIS A 11 -5.191 14.020 -2.911 1.00 42.52 C ATOM 152 ND1 HIS A 11 -5.968 14.185 -1.783 1.00 42.31 N ATOM 153 CD2 HIS A 11 -5.968 14.387 -3.957 1.00 65.15 C ATOM 154 CE1 HIS A 11 -7.161 14.629 -2.134 1.00 55.23 C ATOM 155 NE2 HIS A 11 -7.187 14.761 -3.447 1.00 31.32 N ATOM 0 H HIS A 11 -3.764 11.415 -4.322 1.00 42.42 H new ATOM 0 HA HIS A 11 -3.402 14.280 -4.842 1.00 71.02 H new ATOM 0 HB2 HIS A 11 -3.758 12.551 -2.380 1.00 11.35 H new ATOM 0 HB3 HIS A 11 -3.186 14.203 -2.249 1.00 11.35 H new ATOM 0 HD2 HIS A 11 -5.682 14.386 -4.999 1.00 65.15 H new ATOM 0 HE1 HIS A 11 -7.977 14.847 -1.461 1.00 55.23 H new ATOM 0 HE2 HIS A 11 -7.983 15.088 -3.994 1.00 31.32 H new ATOM 163 N ASN A 12 -1.088 12.270 -3.590 1.00 53.42 N ATOM 164 CA ASN A 12 0.351 12.116 -3.401 1.00 34.40 C ATOM 165 C ASN A 12 0.825 10.759 -3.912 1.00 30.21 C ATOM 166 O ASN A 12 1.994 10.404 -3.766 1.00 3.20 O ATOM 167 CB ASN A 12 0.711 12.270 -1.921 1.00 60.31 C ATOM 168 CG ASN A 12 0.026 13.462 -1.281 1.00 4.41 C ATOM 169 OD1 ASN A 12 0.538 14.580 -1.318 1.00 15.32 O ATOM 170 ND2 ASN A 12 -1.139 13.226 -0.688 1.00 31.33 N ATOM 0 H ASN A 12 -1.641 11.464 -3.299 1.00 53.42 H new ATOM 0 HA ASN A 12 0.853 12.896 -3.974 1.00 34.40 H new ATOM 0 HB2 ASN A 12 0.431 11.363 -1.385 1.00 60.31 H new ATOM 0 HB3 ASN A 12 1.791 12.378 -1.822 1.00 60.31 H new ATOM 0 HD21 ASN A 12 -1.646 13.988 -0.239 1.00 31.33 H new ATOM 0 HD22 ASN A 12 -1.526 12.282 -0.682 1.00 31.33 H new ATOM 177 N ILE A 13 -0.091 10.007 -4.514 1.00 62.34 N ATOM 178 CA ILE A 13 0.234 8.691 -5.050 1.00 4.52 C ATOM 179 C ILE A 13 0.388 8.737 -6.565 1.00 72.33 C ATOM 180 O ILE A 13 -0.151 9.623 -7.229 1.00 32.32 O ATOM 181 CB ILE A 13 -0.843 7.653 -4.685 1.00 42.31 C ATOM 182 CG1 ILE A 13 -0.339 6.238 -4.973 1.00 4.32 C ATOM 183 CG2 ILE A 13 -2.127 7.930 -5.454 1.00 10.05 C ATOM 184 CD1 ILE A 13 -1.086 5.164 -4.216 1.00 23.52 C ATOM 0 H ILE A 13 -1.063 10.287 -4.643 1.00 62.34 H new ATOM 0 HA ILE A 13 1.181 8.393 -4.601 1.00 4.52 H new ATOM 0 HB ILE A 13 -1.055 7.732 -3.619 1.00 42.31 H new ATOM 0 HG12 ILE A 13 -0.422 6.042 -6.042 1.00 4.32 H new ATOM 0 HG13 ILE A 13 0.720 6.180 -4.720 1.00 4.32 H new ATOM 0 HG21 ILE A 13 -2.879 7.188 -5.186 1.00 10.05 H new ATOM 0 HG22 ILE A 13 -2.494 8.925 -5.203 1.00 10.05 H new ATOM 0 HG23 ILE A 13 -1.929 7.875 -6.524 1.00 10.05 H new ATOM 0 HD11 ILE A 13 -0.675 4.187 -4.470 1.00 23.52 H new ATOM 0 HD12 ILE A 13 -0.982 5.335 -3.145 1.00 23.52 H new ATOM 0 HD13 ILE A 13 -2.141 5.195 -4.487 1.00 23.52 H new ATOM 196 N HIS A 14 1.126 7.774 -7.110 1.00 34.25 N ATOM 197 CA HIS A 14 1.348 7.703 -8.550 1.00 73.30 C ATOM 198 C HIS A 14 0.495 6.605 -9.178 1.00 40.11 C ATOM 199 O HIS A 14 0.125 5.636 -8.513 1.00 51.13 O ATOM 200 CB HIS A 14 2.827 7.449 -8.846 1.00 72.22 C ATOM 201 CG HIS A 14 3.320 6.127 -8.347 1.00 52.12 C ATOM 202 ND1 HIS A 14 3.455 5.019 -9.156 1.00 13.52 N ATOM 203 CD2 HIS A 14 3.713 5.738 -7.112 1.00 3.32 C ATOM 204 CE1 HIS A 14 3.908 4.005 -8.440 1.00 15.02 C ATOM 205 NE2 HIS A 14 4.073 4.415 -7.196 1.00 71.45 N ATOM 0 H HIS A 14 1.580 7.033 -6.576 1.00 34.25 H new ATOM 0 HA HIS A 14 1.056 8.658 -8.986 1.00 73.30 H new ATOM 0 HB2 HIS A 14 2.988 7.504 -9.923 1.00 72.22 H new ATOM 0 HB3 HIS A 14 3.421 8.243 -8.394 1.00 72.22 H new ATOM 0 HD2 HIS A 14 3.739 6.353 -6.225 1.00 3.32 H new ATOM 0 HE1 HIS A 14 4.109 3.010 -8.810 1.00 15.02 H new ATOM 0 HE2 HIS A 14 4.413 3.843 -6.423 1.00 71.45 H new ATOM 213 N CYS A 15 0.188 6.762 -10.461 1.00 34.01 N ATOM 214 CA CYS A 15 -0.622 5.785 -11.178 1.00 30.12 C ATOM 215 C CYS A 15 0.190 4.532 -11.493 1.00 53.45 C ATOM 216 O CYS A 15 1.400 4.601 -11.709 1.00 43.32 O ATOM 217 CB CYS A 15 -1.164 6.394 -12.473 1.00 74.22 C ATOM 218 SG CYS A 15 -1.915 8.040 -12.263 1.00 33.34 S ATOM 0 H CYS A 15 0.488 7.557 -11.026 1.00 34.01 H new ATOM 0 HA CYS A 15 -1.459 5.503 -10.539 1.00 30.12 H new ATOM 0 HB2 CYS A 15 -0.351 6.467 -13.196 1.00 74.22 H new ATOM 0 HB3 CYS A 15 -1.907 5.719 -12.896 1.00 74.22 H new ATOM 223 N CYS A 16 -0.485 3.388 -11.520 1.00 71.44 N ATOM 224 CA CYS A 16 0.172 2.119 -11.809 1.00 71.12 C ATOM 225 C CYS A 16 0.885 2.170 -13.156 1.00 21.02 C ATOM 226 O CYS A 16 0.767 3.146 -13.897 1.00 51.14 O ATOM 227 CB CYS A 16 -0.849 0.979 -11.803 1.00 75.41 C ATOM 228 SG CYS A 16 -1.808 0.847 -10.259 1.00 50.24 S ATOM 0 H CYS A 16 -1.487 3.314 -11.345 1.00 71.44 H new ATOM 0 HA CYS A 16 0.914 1.938 -11.032 1.00 71.12 H new ATOM 0 HB2 CYS A 16 -1.539 1.119 -12.636 1.00 75.41 H new ATOM 0 HB3 CYS A 16 -0.327 0.038 -11.976 1.00 75.41 H new ATOM 233 N SER A 17 1.627 1.111 -13.468 1.00 65.23 N ATOM 234 CA SER A 17 2.363 1.037 -14.724 1.00 11.12 C ATOM 235 C SER A 17 1.443 1.310 -15.910 1.00 42.44 C ATOM 236 O SER A 17 0.301 0.854 -15.942 1.00 2.52 O ATOM 237 CB SER A 17 3.014 -0.339 -14.877 1.00 40.10 C ATOM 238 OG SER A 17 2.105 -1.374 -14.545 1.00 74.44 O ATOM 0 H SER A 17 1.734 0.293 -12.868 1.00 65.23 H new ATOM 0 HA SER A 17 3.141 1.800 -14.706 1.00 11.12 H new ATOM 0 HB2 SER A 17 3.359 -0.469 -15.903 1.00 40.10 H new ATOM 0 HB3 SER A 17 3.892 -0.402 -14.235 1.00 40.10 H new ATOM 0 HG SER A 17 2.545 -2.243 -14.653 1.00 74.44 H new ATOM 244 N GLY A 18 1.950 2.060 -16.883 1.00 33.02 N ATOM 245 CA GLY A 18 1.162 2.384 -18.058 1.00 44.11 C ATOM 246 C GLY A 18 0.528 3.758 -17.971 1.00 74.43 C ATOM 247 O GLY A 18 0.301 4.411 -18.991 1.00 64.43 O ATOM 0 H GLY A 18 2.893 2.449 -16.879 1.00 33.02 H new ATOM 0 HA2 GLY A 18 1.798 2.336 -18.942 1.00 44.11 H new ATOM 0 HA3 GLY A 18 0.381 1.634 -18.186 1.00 44.11 H new ATOM 251 N LEU A 19 0.242 4.199 -16.752 1.00 24.11 N ATOM 252 CA LEU A 19 -0.371 5.505 -16.535 1.00 60.22 C ATOM 253 C LEU A 19 0.564 6.424 -15.754 1.00 32.32 C ATOM 254 O LEU A 19 1.506 5.964 -15.107 1.00 42.01 O ATOM 255 CB LEU A 19 -1.695 5.351 -15.786 1.00 14.23 C ATOM 256 CG LEU A 19 -2.695 4.361 -16.386 1.00 50.35 C ATOM 257 CD1 LEU A 19 -3.600 3.795 -15.304 1.00 71.31 C ATOM 258 CD2 LEU A 19 -3.518 5.030 -17.477 1.00 41.13 C ATOM 0 H LEU A 19 0.425 3.672 -15.898 1.00 24.11 H new ATOM 0 HA LEU A 19 -0.562 5.955 -17.509 1.00 60.22 H new ATOM 0 HB2 LEU A 19 -1.477 5.042 -14.764 1.00 14.23 H new ATOM 0 HB3 LEU A 19 -2.173 6.329 -15.728 1.00 14.23 H new ATOM 0 HG LEU A 19 -2.138 3.537 -16.832 1.00 50.35 H new ATOM 0 HD11 LEU A 19 -4.305 3.093 -15.750 1.00 71.31 H new ATOM 0 HD12 LEU A 19 -2.996 3.279 -14.558 1.00 71.31 H new ATOM 0 HD13 LEU A 19 -4.149 4.607 -14.828 1.00 71.31 H new ATOM 0 HD21 LEU A 19 -4.224 4.311 -17.893 1.00 41.13 H new ATOM 0 HD22 LEU A 19 -4.065 5.873 -17.055 1.00 41.13 H new ATOM 0 HD23 LEU A 19 -2.855 5.386 -18.266 1.00 41.13 H new ATOM 270 N THR A 20 0.296 7.725 -15.817 1.00 60.22 N ATOM 271 CA THR A 20 1.113 8.707 -15.114 1.00 72.20 C ATOM 272 C THR A 20 0.243 9.723 -14.384 1.00 12.50 C ATOM 273 O THR A 20 -0.758 10.198 -14.921 1.00 35.11 O ATOM 274 CB THR A 20 2.050 9.452 -16.082 1.00 60.35 C ATOM 275 OG1 THR A 20 2.757 8.513 -16.901 1.00 31.33 O ATOM 276 CG2 THR A 20 3.045 10.313 -15.317 1.00 54.11 C ATOM 0 H THR A 20 -0.480 8.123 -16.347 1.00 60.22 H new ATOM 0 HA THR A 20 1.713 8.159 -14.388 1.00 72.20 H new ATOM 0 HB THR A 20 1.442 10.100 -16.714 1.00 60.35 H new ATOM 0 HG1 THR A 20 3.350 8.995 -17.515 1.00 31.33 H new ATOM 0 HG21 THR A 20 3.696 10.830 -16.022 1.00 54.11 H new ATOM 0 HG22 THR A 20 2.506 11.046 -14.717 1.00 54.11 H new ATOM 0 HG23 THR A 20 3.646 9.681 -14.664 1.00 54.11 H new ATOM 284 N CYS A 21 0.630 10.054 -13.156 1.00 62.33 N ATOM 285 CA CYS A 21 -0.114 11.015 -12.352 1.00 53.03 C ATOM 286 C CYS A 21 0.031 12.424 -12.917 1.00 53.45 C ATOM 287 O CYS A 21 0.911 13.182 -12.507 1.00 43.23 O ATOM 288 CB CYS A 21 0.373 10.982 -10.901 1.00 22.12 C ATOM 289 SG CYS A 21 -0.857 11.566 -9.691 1.00 24.43 S ATOM 0 H CYS A 21 1.456 9.670 -12.696 1.00 62.33 H new ATOM 0 HA CYS A 21 -1.168 10.738 -12.381 1.00 53.03 H new ATOM 0 HB2 CYS A 21 0.659 9.961 -10.648 1.00 22.12 H new ATOM 0 HB3 CYS A 21 1.270 11.595 -10.816 1.00 22.12 H new ATOM 294 N LYS A 22 -0.840 12.771 -13.859 1.00 73.52 N ATOM 295 CA LYS A 22 -0.812 14.089 -14.479 1.00 72.41 C ATOM 296 C LYS A 22 -1.641 15.086 -13.677 1.00 64.04 C ATOM 297 O LYS A 22 -2.656 14.726 -13.078 1.00 15.52 O ATOM 298 CB LYS A 22 -1.338 14.011 -15.915 1.00 23.13 C ATOM 299 CG LYS A 22 -0.530 13.087 -16.809 1.00 50.55 C ATOM 300 CD LYS A 22 0.926 13.514 -16.881 1.00 32.32 C ATOM 301 CE LYS A 22 1.591 13.014 -18.154 1.00 23.25 C ATOM 302 NZ LYS A 22 2.674 13.930 -18.611 1.00 52.21 N1+ ATOM 0 H LYS A 22 -1.575 12.156 -14.209 1.00 73.52 H new ATOM 0 HA LYS A 22 0.222 14.433 -14.495 1.00 72.41 H new ATOM 0 HB2 LYS A 22 -2.373 13.671 -15.896 1.00 23.13 H new ATOM 0 HB3 LYS A 22 -1.339 15.012 -16.347 1.00 23.13 H new ATOM 0 HG2 LYS A 22 -0.593 12.067 -16.431 1.00 50.55 H new ATOM 0 HG3 LYS A 22 -0.959 13.082 -17.811 1.00 50.55 H new ATOM 0 HD2 LYS A 22 0.990 14.601 -16.839 1.00 32.32 H new ATOM 0 HD3 LYS A 22 1.462 13.129 -16.014 1.00 32.32 H new ATOM 0 HE2 LYS A 22 2.004 12.020 -17.982 1.00 23.25 H new ATOM 0 HE3 LYS A 22 0.843 12.916 -18.940 1.00 23.25 H new ATOM 0 HZ1 LYS A 22 3.102 13.554 -19.481 1.00 52.21 H new ATOM 0 HZ2 LYS A 22 2.275 14.872 -18.800 1.00 52.21 H new ATOM 0 HZ3 LYS A 22 3.401 14.004 -17.871 1.00 52.21 H new ATOM 316 N CYS A 23 -1.205 16.341 -13.669 1.00 43.22 N ATOM 317 CA CYS A 23 -1.907 17.391 -12.940 1.00 72.34 C ATOM 318 C CYS A 23 -1.970 18.675 -13.763 1.00 50.21 C ATOM 319 O CYS A 23 -0.946 19.296 -14.045 1.00 42.52 O ATOM 320 CB CYS A 23 -1.216 17.663 -11.603 1.00 75.34 C ATOM 321 SG CYS A 23 -1.559 16.415 -10.321 1.00 44.34 S ATOM 0 H CYS A 23 -0.368 16.656 -14.160 1.00 43.22 H new ATOM 0 HA CYS A 23 -2.925 17.050 -12.752 1.00 72.34 H new ATOM 0 HB2 CYS A 23 -0.140 17.714 -11.766 1.00 75.34 H new ATOM 0 HB3 CYS A 23 -1.529 18.640 -11.236 1.00 75.34 H new ATOM 326 N LYS A 24 -3.181 19.066 -14.146 1.00 71.31 N ATOM 327 CA LYS A 24 -3.380 20.276 -14.934 1.00 64.23 C ATOM 328 C LYS A 24 -4.153 21.323 -14.139 1.00 23.40 C ATOM 329 O LYS A 24 -5.382 21.289 -14.078 1.00 51.42 O ATOM 330 CB LYS A 24 -4.130 19.948 -16.229 1.00 64.25 C ATOM 331 CG LYS A 24 -3.385 18.984 -17.135 1.00 44.21 C ATOM 332 CD LYS A 24 -4.225 18.588 -18.338 1.00 42.33 C ATOM 333 CE LYS A 24 -5.228 17.501 -17.983 1.00 52.03 C ATOM 334 NZ LYS A 24 -5.973 17.023 -19.181 1.00 44.35 N1+ ATOM 0 H LYS A 24 -4.039 18.562 -13.923 1.00 71.31 H new ATOM 0 HA LYS A 24 -2.400 20.684 -15.181 1.00 64.23 H new ATOM 0 HB2 LYS A 24 -5.101 19.521 -15.978 1.00 64.25 H new ATOM 0 HB3 LYS A 24 -4.319 20.873 -16.774 1.00 64.25 H new ATOM 0 HG2 LYS A 24 -2.457 19.445 -17.474 1.00 44.21 H new ATOM 0 HG3 LYS A 24 -3.111 18.092 -16.572 1.00 44.21 H new ATOM 0 HD2 LYS A 24 -4.753 19.462 -18.718 1.00 42.33 H new ATOM 0 HD3 LYS A 24 -3.574 18.237 -19.138 1.00 42.33 H new ATOM 0 HE2 LYS A 24 -4.707 16.663 -17.521 1.00 52.03 H new ATOM 0 HE3 LYS A 24 -5.933 17.884 -17.245 1.00 52.03 H new ATOM 0 HZ1 LYS A 24 -6.647 16.283 -18.898 1.00 44.35 H new ATOM 0 HZ2 LYS A 24 -6.491 17.818 -19.608 1.00 44.35 H new ATOM 0 HZ3 LYS A 24 -5.303 16.634 -19.874 1.00 44.35 H new ATOM 348 N GLY A 25 -3.424 22.254 -13.531 1.00 2.54 N ATOM 349 CA GLY A 25 -4.059 23.299 -12.749 1.00 72.10 C ATOM 350 C GLY A 25 -4.332 22.869 -11.321 1.00 43.54 C ATOM 351 O GLY A 25 -3.404 22.653 -10.542 1.00 22.30 O ATOM 0 H GLY A 25 -2.406 22.303 -13.566 1.00 2.54 H new ATOM 0 HA2 GLY A 25 -3.421 24.183 -12.744 1.00 72.10 H new ATOM 0 HA3 GLY A 25 -4.997 23.586 -13.225 1.00 72.10 H new ATOM 355 N SER A 26 -5.611 22.745 -10.976 1.00 40.11 N ATOM 356 CA SER A 26 -6.004 22.345 -9.631 1.00 52.30 C ATOM 357 C SER A 26 -6.663 20.968 -9.646 1.00 21.41 C ATOM 358 O SER A 26 -7.454 20.637 -8.763 1.00 71.42 O ATOM 359 CB SER A 26 -6.961 23.375 -9.028 1.00 12.41 C ATOM 360 OG SER A 26 -7.259 23.064 -7.677 1.00 74.25 O ATOM 0 H SER A 26 -6.391 22.916 -11.610 1.00 40.11 H new ATOM 0 HA SER A 26 -5.105 22.293 -9.016 1.00 52.30 H new ATOM 0 HB2 SER A 26 -6.515 24.368 -9.086 1.00 12.41 H new ATOM 0 HB3 SER A 26 -7.882 23.404 -9.610 1.00 12.41 H new ATOM 0 HG SER A 26 -7.494 22.115 -7.604 1.00 74.25 H new ATOM 366 N SER A 27 -6.331 20.171 -10.656 1.00 31.30 N ATOM 367 CA SER A 27 -6.894 18.832 -10.790 1.00 43.10 C ATOM 368 C SER A 27 -5.787 17.786 -10.894 1.00 11.43 C ATOM 369 O SER A 27 -4.686 18.074 -11.364 1.00 1.23 O ATOM 370 CB SER A 27 -7.799 18.756 -12.021 1.00 65.12 C ATOM 371 OG SER A 27 -9.136 19.092 -11.692 1.00 30.54 O ATOM 0 H SER A 27 -5.675 20.429 -11.394 1.00 31.30 H new ATOM 0 HA SER A 27 -7.487 18.623 -9.899 1.00 43.10 H new ATOM 0 HB2 SER A 27 -7.429 19.434 -12.791 1.00 65.12 H new ATOM 0 HB3 SER A 27 -7.766 17.750 -12.439 1.00 65.12 H new ATOM 0 HG SER A 27 -9.694 19.038 -12.496 1.00 30.54 H new ATOM 377 N CYS A 28 -6.088 16.571 -10.449 1.00 21.43 N ATOM 378 CA CYS A 28 -5.121 15.481 -10.490 1.00 54.41 C ATOM 379 C CYS A 28 -5.794 14.172 -10.892 1.00 72.55 C ATOM 380 O CYS A 28 -6.502 13.554 -10.097 1.00 51.42 O ATOM 381 CB CYS A 28 -4.444 15.321 -9.128 1.00 40.22 C ATOM 382 SG CYS A 28 -3.020 16.426 -8.871 1.00 54.31 S ATOM 0 H CYS A 28 -6.994 16.316 -10.056 1.00 21.43 H new ATOM 0 HA CYS A 28 -4.366 15.726 -11.237 1.00 54.41 H new ATOM 0 HB2 CYS A 28 -5.179 15.506 -8.345 1.00 40.22 H new ATOM 0 HB3 CYS A 28 -4.113 14.288 -9.018 1.00 40.22 H new ATOM 387 N VAL A 29 -5.567 13.753 -12.134 1.00 54.31 N ATOM 388 CA VAL A 29 -6.149 12.517 -12.643 1.00 63.51 C ATOM 389 C VAL A 29 -5.124 11.711 -13.432 1.00 11.25 C ATOM 390 O VAL A 29 -4.217 12.272 -14.048 1.00 72.41 O ATOM 391 CB VAL A 29 -7.367 12.800 -13.543 1.00 13.00 C ATOM 392 CG1 VAL A 29 -8.071 11.503 -13.913 1.00 54.42 C ATOM 393 CG2 VAL A 29 -8.327 13.760 -12.856 1.00 25.33 C ATOM 0 H VAL A 29 -4.984 14.252 -12.806 1.00 54.31 H new ATOM 0 HA VAL A 29 -6.472 11.939 -11.777 1.00 63.51 H new ATOM 0 HB VAL A 29 -7.016 13.270 -14.462 1.00 13.00 H new ATOM 0 HG11 VAL A 29 -8.929 11.723 -14.549 1.00 54.42 H new ATOM 0 HG12 VAL A 29 -7.379 10.854 -14.449 1.00 54.42 H new ATOM 0 HG13 VAL A 29 -8.411 11.002 -13.007 1.00 54.42 H new ATOM 0 HG21 VAL A 29 -9.181 13.948 -13.507 1.00 25.33 H new ATOM 0 HG22 VAL A 29 -8.673 13.321 -11.920 1.00 25.33 H new ATOM 0 HG23 VAL A 29 -7.815 14.700 -12.648 1.00 25.33 H new ATOM 403 N CYS A 30 -5.274 10.391 -13.409 1.00 53.41 N ATOM 404 CA CYS A 30 -4.362 9.505 -14.122 1.00 41.30 C ATOM 405 C CYS A 30 -4.638 9.533 -15.623 1.00 25.25 C ATOM 406 O CYS A 30 -5.750 9.247 -16.065 1.00 21.13 O ATOM 407 CB CYS A 30 -4.491 8.075 -13.595 1.00 21.42 C ATOM 408 SG CYS A 30 -3.938 7.863 -11.872 1.00 35.13 S ATOM 0 H CYS A 30 -6.019 9.911 -12.904 1.00 53.41 H new ATOM 0 HA CYS A 30 -3.345 9.858 -13.951 1.00 41.30 H new ATOM 0 HB2 CYS A 30 -5.533 7.764 -13.672 1.00 21.42 H new ATOM 0 HB3 CYS A 30 -3.912 7.410 -14.235 1.00 21.42 H new ATOM 413 N ARG A 31 -3.616 9.880 -16.400 1.00 40.45 N ATOM 414 CA ARG A 31 -3.749 9.946 -17.850 1.00 64.32 C ATOM 415 C ARG A 31 -2.534 9.327 -18.536 1.00 34.10 C ATOM 416 O ARG A 31 -1.400 9.498 -18.089 1.00 65.24 O ATOM 417 CB ARG A 31 -3.918 11.397 -18.302 1.00 12.21 C ATOM 418 CG ARG A 31 -5.003 12.149 -17.546 1.00 50.23 C ATOM 419 CD ARG A 31 -6.388 11.633 -17.902 1.00 54.31 C ATOM 420 NE ARG A 31 -6.806 12.061 -19.235 1.00 22.22 N ATOM 421 CZ ARG A 31 -7.897 11.609 -19.843 1.00 3.55 C ATOM 422 NH1 ARG A 31 -8.675 10.720 -19.242 1.00 44.44 N1+ ATOM 423 NH2 ARG A 31 -8.211 12.047 -21.056 1.00 55.12 N ATOM 0 H ARG A 31 -2.688 10.119 -16.050 1.00 40.45 H new ATOM 0 HA ARG A 31 -4.635 9.378 -18.135 1.00 64.32 H new ATOM 0 HB2 ARG A 31 -2.970 11.920 -18.176 1.00 12.21 H new ATOM 0 HB3 ARG A 31 -4.152 11.412 -19.367 1.00 12.21 H new ATOM 0 HG2 ARG A 31 -4.839 12.045 -16.473 1.00 50.23 H new ATOM 0 HG3 ARG A 31 -4.939 13.212 -17.777 1.00 50.23 H new ATOM 0 HD2 ARG A 31 -6.393 10.544 -17.853 1.00 54.31 H new ATOM 0 HD3 ARG A 31 -7.108 11.989 -17.165 1.00 54.31 H new ATOM 0 HE ARG A 31 -6.229 12.744 -19.725 1.00 22.22 H new ATOM 0 HH11 ARG A 31 -8.437 10.381 -18.310 1.00 44.44 H new ATOM 0 HH12 ARG A 31 -9.512 10.375 -19.712 1.00 44.44 H new ATOM 0 HH21 ARG A 31 -7.614 12.731 -21.522 1.00 55.12 H new ATOM 0 HH22 ARG A 31 -9.049 11.700 -21.523 1.00 55.12 H new