USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 176 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 1 VAL N :NH3+ -178:sc= -0.817 (180deg=-0.875) USER MOD Single : A 2 SER OG : rot 150:sc= 0.576 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.063) USER MOD Single : A 11 SER OG : rot -86:sc= 1.29 USER MOD Single : A 12 THR OG1 : rot 113:sc= 0.333 USER MOD Single : A 13 GLN : amide:sc= -0.219 K(o=-0.22,f=-1.1) USER MOD Single : A 14 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.186) USER MOD Single : A 16 GLN : amide:sc= 0.353 X(o=0.35,f=-0.0016) USER MOD Single : A 18 LYS NZ :NH3+ 147:sc= -0.736 (180deg=-1.86) USER MOD Single : A 21 ASN : amide:sc=0.000704 X(o=0.0007,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.395 0.492 -0.273 1.00 1.00 N ATOM 2 CA VAL A 1 2.276 0.386 -1.479 1.00 1.00 C ATOM 3 C VAL A 1 3.742 0.570 -1.065 1.00 1.00 C ATOM 4 O VAL A 1 4.058 1.381 -0.209 1.00 1.00 O ATOM 5 CB VAL A 1 1.897 1.463 -2.513 1.00 1.00 C ATOM 6 CG1 VAL A 1 0.469 1.227 -3.006 1.00 1.00 C ATOM 7 CG2 VAL A 1 1.995 2.854 -1.883 1.00 1.00 C ATOM 0 H1 VAL A 1 0.405 0.333 -0.551 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.677 -0.224 0.427 1.00 1.00 H new ATOM 0 H3 VAL A 1 1.490 1.440 0.144 1.00 1.00 H new ATOM 0 HA VAL A 1 2.142 -0.599 -1.926 1.00 1.00 H new ATOM 0 HB VAL A 1 2.587 1.402 -3.354 1.00 1.00 H new ATOM 0 HG11 VAL A 1 0.206 1.991 -3.737 1.00 1.00 H new ATOM 0 HG12 VAL A 1 0.402 0.243 -3.470 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -0.220 1.278 -2.163 1.00 1.00 H new ATOM 0 HG21 VAL A 1 1.725 3.608 -2.622 1.00 1.00 H new ATOM 0 HG22 VAL A 1 1.314 2.918 -1.034 1.00 1.00 H new ATOM 0 HG23 VAL A 1 3.016 3.028 -1.543 1.00 1.00 H new ATOM 19 N SER A 2 4.638 -0.168 -1.670 1.00 1.00 N ATOM 20 CA SER A 2 6.087 -0.042 -1.323 1.00 1.00 C ATOM 21 C SER A 2 6.663 1.214 -1.963 1.00 1.00 C ATOM 22 O SER A 2 6.243 1.637 -3.026 1.00 1.00 O ATOM 23 CB SER A 2 6.855 -1.268 -1.843 1.00 1.00 C ATOM 24 OG SER A 2 8.218 -0.915 -2.099 1.00 1.00 O ATOM 0 H SER A 2 4.427 -0.856 -2.393 1.00 1.00 H new ATOM 0 HA SER A 2 6.187 0.020 -0.239 1.00 1.00 H new ATOM 0 HB2 SER A 2 6.810 -2.074 -1.110 1.00 1.00 H new ATOM 0 HB3 SER A 2 6.389 -1.640 -2.755 1.00 1.00 H new ATOM 0 HG SER A 2 8.791 -1.698 -1.959 1.00 1.00 H new ATOM 30 N CYS A 3 7.649 1.797 -1.332 1.00 1.00 N ATOM 31 CA CYS A 3 8.297 3.004 -1.896 1.00 1.00 C ATOM 32 C CYS A 3 9.725 2.639 -2.320 1.00 1.00 C ATOM 33 O CYS A 3 10.623 3.462 -2.310 1.00 1.00 O ATOM 34 CB CYS A 3 8.309 4.122 -0.848 1.00 1.00 C ATOM 35 SG CYS A 3 6.608 4.648 -0.516 1.00 1.00 S ATOM 0 H CYS A 3 8.032 1.480 -0.441 1.00 1.00 H new ATOM 0 HA CYS A 3 7.744 3.360 -2.765 1.00 1.00 H new ATOM 0 HB2 CYS A 3 8.779 3.770 0.070 1.00 1.00 H new ATOM 0 HB3 CYS A 3 8.900 4.965 -1.206 1.00 1.00 H new ATOM 40 N GLU A 4 9.926 1.395 -2.704 1.00 1.00 N ATOM 41 CA GLU A 4 11.269 0.934 -3.144 1.00 1.00 C ATOM 42 C GLU A 4 11.125 0.156 -4.455 1.00 1.00 C ATOM 43 O GLU A 4 11.661 0.542 -5.478 1.00 1.00 O ATOM 44 CB GLU A 4 11.887 0.031 -2.071 1.00 1.00 C ATOM 45 CG GLU A 4 12.142 0.838 -0.793 1.00 1.00 C ATOM 46 CD GLU A 4 11.127 0.436 0.276 1.00 1.00 C ATOM 47 OE1 GLU A 4 11.377 -0.532 0.968 1.00 1.00 O ATOM 48 OE2 GLU A 4 10.116 1.112 0.392 1.00 1.00 O ATOM 0 H GLU A 4 9.201 0.678 -2.728 1.00 1.00 H new ATOM 0 HA GLU A 4 11.919 1.795 -3.297 1.00 1.00 H new ATOM 0 HB2 GLU A 4 11.219 -0.804 -1.857 1.00 1.00 H new ATOM 0 HB3 GLU A 4 12.822 -0.394 -2.436 1.00 1.00 H new ATOM 0 HG2 GLU A 4 13.155 0.658 -0.433 1.00 1.00 H new ATOM 0 HG3 GLU A 4 12.062 1.905 -1.002 1.00 1.00 H new ATOM 55 N ASP A 5 10.387 -0.926 -4.432 1.00 1.00 N ATOM 56 CA ASP A 5 10.183 -1.737 -5.672 1.00 1.00 C ATOM 57 C ASP A 5 9.224 -0.998 -6.617 1.00 1.00 C ATOM 58 O ASP A 5 9.367 -1.063 -7.824 1.00 1.00 O ATOM 59 CB ASP A 5 9.584 -3.100 -5.301 1.00 1.00 C ATOM 60 CG ASP A 5 9.812 -4.093 -6.448 1.00 1.00 C ATOM 61 OD1 ASP A 5 8.959 -4.168 -7.318 1.00 1.00 O ATOM 62 OD2 ASP A 5 10.834 -4.760 -6.436 1.00 1.00 O ATOM 0 H ASP A 5 9.914 -1.284 -3.602 1.00 1.00 H new ATOM 0 HA ASP A 5 11.142 -1.884 -6.169 1.00 1.00 H new ATOM 0 HB2 ASP A 5 10.044 -3.474 -4.386 1.00 1.00 H new ATOM 0 HB3 ASP A 5 8.517 -2.998 -5.102 1.00 1.00 H new ATOM 67 N CYS A 6 8.252 -0.299 -6.071 1.00 1.00 N ATOM 68 CA CYS A 6 7.277 0.446 -6.922 1.00 1.00 C ATOM 69 C CYS A 6 8.019 1.466 -7.807 1.00 1.00 C ATOM 70 O CYS A 6 7.844 1.457 -9.012 1.00 1.00 O ATOM 71 CB CYS A 6 6.267 1.170 -6.026 1.00 1.00 C ATOM 72 SG CYS A 6 4.625 1.094 -6.778 1.00 1.00 S ATOM 0 H CYS A 6 8.096 -0.215 -5.067 1.00 1.00 H new ATOM 0 HA CYS A 6 6.750 -0.259 -7.565 1.00 1.00 H new ATOM 0 HB2 CYS A 6 6.247 0.710 -5.038 1.00 1.00 H new ATOM 0 HB3 CYS A 6 6.567 2.209 -5.888 1.00 1.00 H new ATOM 77 N PRO A 7 8.834 2.312 -7.195 1.00 1.00 N ATOM 78 CA PRO A 7 9.612 3.329 -7.929 1.00 1.00 C ATOM 79 C PRO A 7 10.778 2.679 -8.689 1.00 1.00 C ATOM 80 O PRO A 7 11.109 3.092 -9.788 1.00 1.00 O ATOM 81 CB PRO A 7 10.115 4.273 -6.830 1.00 1.00 C ATOM 82 CG PRO A 7 10.075 3.464 -5.514 1.00 1.00 C ATOM 83 CD PRO A 7 9.057 2.329 -5.730 1.00 1.00 C ATOM 0 HA PRO A 7 9.024 3.851 -8.684 1.00 1.00 H new ATOM 0 HB2 PRO A 7 11.127 4.616 -7.045 1.00 1.00 H new ATOM 0 HB3 PRO A 7 9.485 5.160 -6.761 1.00 1.00 H new ATOM 0 HG2 PRO A 7 11.060 3.062 -5.276 1.00 1.00 H new ATOM 0 HG3 PRO A 7 9.778 4.097 -4.678 1.00 1.00 H new ATOM 0 HD2 PRO A 7 9.445 1.374 -5.375 1.00 1.00 H new ATOM 0 HD3 PRO A 7 8.130 2.518 -5.189 1.00 1.00 H new ATOM 91 N GLU A 8 11.390 1.654 -8.128 1.00 1.00 N ATOM 92 CA GLU A 8 12.518 0.974 -8.838 1.00 1.00 C ATOM 93 C GLU A 8 11.992 0.370 -10.140 1.00 1.00 C ATOM 94 O GLU A 8 12.598 0.506 -11.193 1.00 1.00 O ATOM 95 CB GLU A 8 13.106 -0.121 -7.949 1.00 1.00 C ATOM 96 CG GLU A 8 14.354 -0.714 -8.614 1.00 1.00 C ATOM 97 CD GLU A 8 15.514 0.277 -8.517 1.00 1.00 C ATOM 98 OE1 GLU A 8 16.187 0.276 -7.499 1.00 1.00 O ATOM 99 OE2 GLU A 8 15.711 1.021 -9.463 1.00 1.00 O ATOM 0 H GLU A 8 11.155 1.265 -7.215 1.00 1.00 H new ATOM 0 HA GLU A 8 13.302 1.697 -9.063 1.00 1.00 H new ATOM 0 HB2 GLU A 8 13.363 0.289 -6.972 1.00 1.00 H new ATOM 0 HB3 GLU A 8 12.365 -0.903 -7.781 1.00 1.00 H new ATOM 0 HG2 GLU A 8 14.624 -1.652 -8.130 1.00 1.00 H new ATOM 0 HG3 GLU A 8 14.146 -0.943 -9.659 1.00 1.00 H new ATOM 106 N HIS A 9 10.855 -0.261 -10.080 1.00 1.00 N ATOM 107 CA HIS A 9 10.262 -0.852 -11.310 1.00 1.00 C ATOM 108 C HIS A 9 9.873 0.269 -12.262 1.00 1.00 C ATOM 109 O HIS A 9 9.866 0.100 -13.468 1.00 1.00 O ATOM 110 CB HIS A 9 9.031 -1.693 -10.955 1.00 1.00 C ATOM 111 CG HIS A 9 8.685 -2.593 -12.110 1.00 1.00 C ATOM 112 ND1 HIS A 9 9.478 -3.674 -12.468 1.00 1.00 N ATOM 113 CD2 HIS A 9 7.640 -2.585 -13.000 1.00 1.00 C ATOM 114 CE1 HIS A 9 8.903 -4.264 -13.532 1.00 1.00 C ATOM 115 NE2 HIS A 9 7.778 -3.641 -13.896 1.00 1.00 N ATOM 0 H HIS A 9 10.308 -0.394 -9.229 1.00 1.00 H new ATOM 0 HA HIS A 9 10.994 -1.501 -11.790 1.00 1.00 H new ATOM 0 HB2 HIS A 9 9.229 -2.288 -10.064 1.00 1.00 H new ATOM 0 HB3 HIS A 9 8.188 -1.042 -10.723 1.00 1.00 H new ATOM 0 HD2 HIS A 9 6.833 -1.868 -13.004 1.00 1.00 H new ATOM 0 HE1 HIS A 9 9.302 -5.135 -14.031 1.00 1.00 H new ATOM 0 HE2 HIS A 9 7.155 -3.887 -14.665 1.00 1.00 H new ATOM 123 N CYS A 10 9.590 1.433 -11.730 1.00 1.00 N ATOM 124 CA CYS A 10 9.254 2.591 -12.597 1.00 1.00 C ATOM 125 C CYS A 10 10.555 3.085 -13.243 1.00 1.00 C ATOM 126 O CYS A 10 10.562 3.552 -14.364 1.00 1.00 O ATOM 127 CB CYS A 10 8.630 3.709 -11.752 1.00 1.00 C ATOM 128 SG CYS A 10 7.219 4.424 -12.635 1.00 1.00 S ATOM 0 H CYS A 10 9.579 1.626 -10.728 1.00 1.00 H new ATOM 0 HA CYS A 10 8.537 2.300 -13.364 1.00 1.00 H new ATOM 0 HB2 CYS A 10 8.307 3.313 -10.789 1.00 1.00 H new ATOM 0 HB3 CYS A 10 9.372 4.481 -11.547 1.00 1.00 H new ATOM 133 N SER A 11 11.666 2.946 -12.544 1.00 1.00 N ATOM 134 CA SER A 11 12.983 3.382 -13.115 1.00 1.00 C ATOM 135 C SER A 11 13.302 2.534 -14.354 1.00 1.00 C ATOM 136 O SER A 11 13.999 2.971 -15.253 1.00 1.00 O ATOM 137 CB SER A 11 14.091 3.232 -12.058 1.00 1.00 C ATOM 138 OG SER A 11 14.640 1.918 -12.105 1.00 1.00 O ATOM 0 H SER A 11 11.713 2.550 -11.605 1.00 1.00 H new ATOM 0 HA SER A 11 12.927 4.431 -13.405 1.00 1.00 H new ATOM 0 HB2 SER A 11 14.875 3.968 -12.235 1.00 1.00 H new ATOM 0 HB3 SER A 11 13.686 3.430 -11.065 1.00 1.00 H new ATOM 0 HG SER A 11 14.101 1.318 -11.548 1.00 1.00 H new ATOM 144 N THR A 12 12.781 1.323 -14.391 1.00 1.00 N ATOM 145 CA THR A 12 13.007 0.399 -15.552 1.00 1.00 C ATOM 146 C THR A 12 12.932 1.163 -16.885 1.00 1.00 C ATOM 147 O THR A 12 13.751 0.961 -17.763 1.00 1.00 O ATOM 148 CB THR A 12 11.912 -0.667 -15.536 1.00 1.00 C ATOM 149 OG1 THR A 12 12.027 -1.442 -14.350 1.00 1.00 O ATOM 150 CG2 THR A 12 12.058 -1.581 -16.757 1.00 1.00 C ATOM 0 H THR A 12 12.199 0.932 -13.650 1.00 1.00 H new ATOM 0 HA THR A 12 13.997 -0.049 -15.463 1.00 1.00 H new ATOM 0 HB THR A 12 10.937 -0.182 -15.566 1.00 1.00 H new ATOM 0 HG1 THR A 12 11.254 -1.273 -13.772 1.00 1.00 H new ATOM 0 HG21 THR A 12 11.275 -2.339 -16.740 1.00 1.00 H new ATOM 0 HG22 THR A 12 11.970 -0.988 -17.668 1.00 1.00 H new ATOM 0 HG23 THR A 12 13.033 -2.067 -16.733 1.00 1.00 H new ATOM 158 N GLN A 13 11.952 2.026 -17.043 1.00 1.00 N ATOM 159 CA GLN A 13 11.815 2.792 -18.323 1.00 1.00 C ATOM 160 C GLN A 13 11.981 4.298 -18.061 1.00 1.00 C ATOM 161 O GLN A 13 11.210 5.112 -18.544 1.00 1.00 O ATOM 162 CB GLN A 13 10.434 2.507 -18.938 1.00 1.00 C ATOM 163 CG GLN A 13 9.323 2.875 -17.945 1.00 1.00 C ATOM 164 CD GLN A 13 8.865 1.622 -17.191 1.00 1.00 C ATOM 165 OE1 GLN A 13 9.148 1.466 -16.021 1.00 1.00 O ATOM 166 NE2 GLN A 13 8.162 0.717 -17.818 1.00 1.00 N ATOM 0 H GLN A 13 11.242 2.231 -16.340 1.00 1.00 H new ATOM 0 HA GLN A 13 12.592 2.477 -19.019 1.00 1.00 H new ATOM 0 HB2 GLN A 13 10.313 3.079 -19.858 1.00 1.00 H new ATOM 0 HB3 GLN A 13 10.358 1.453 -19.205 1.00 1.00 H new ATOM 0 HG2 GLN A 13 9.686 3.623 -17.240 1.00 1.00 H new ATOM 0 HG3 GLN A 13 8.481 3.320 -18.476 1.00 1.00 H new ATOM 0 HE21 GLN A 13 7.924 0.847 -18.801 1.00 1.00 H new ATOM 0 HE22 GLN A 13 7.851 -0.120 -17.324 1.00 1.00 H new ATOM 175 N LYS A 14 12.989 4.675 -17.300 1.00 1.00 N ATOM 176 CA LYS A 14 13.221 6.124 -16.996 1.00 1.00 C ATOM 177 C LYS A 14 11.947 6.728 -16.379 1.00 1.00 C ATOM 178 O LYS A 14 11.480 7.779 -16.783 1.00 1.00 O ATOM 179 CB LYS A 14 13.593 6.865 -18.288 1.00 1.00 C ATOM 180 CG LYS A 14 15.007 7.438 -18.163 1.00 1.00 C ATOM 181 CD LYS A 14 15.398 8.133 -19.470 1.00 1.00 C ATOM 182 CE LYS A 14 16.364 7.242 -20.258 1.00 1.00 C ATOM 183 NZ LYS A 14 15.594 6.205 -21.006 1.00 1.00 N ATOM 0 H LYS A 14 13.662 4.036 -16.876 1.00 1.00 H new ATOM 0 HA LYS A 14 14.040 6.226 -16.284 1.00 1.00 H new ATOM 0 HB2 LYS A 14 13.539 6.184 -19.138 1.00 1.00 H new ATOM 0 HB3 LYS A 14 12.880 7.668 -18.477 1.00 1.00 H new ATOM 0 HG2 LYS A 14 15.051 8.146 -17.336 1.00 1.00 H new ATOM 0 HG3 LYS A 14 15.715 6.640 -17.938 1.00 1.00 H new ATOM 0 HD2 LYS A 14 14.508 8.337 -20.065 1.00 1.00 H new ATOM 0 HD3 LYS A 14 15.866 9.094 -19.257 1.00 1.00 H new ATOM 0 HE2 LYS A 14 16.948 7.847 -20.952 1.00 1.00 H new ATOM 0 HE3 LYS A 14 17.070 6.765 -19.579 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 16.219 5.736 -21.692 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 15.221 5.500 -20.338 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 14.804 6.656 -21.510 1.00 1.00 H new ATOM 197 N ALA A 15 11.384 6.055 -15.405 1.00 1.00 N ATOM 198 CA ALA A 15 10.139 6.557 -14.748 1.00 1.00 C ATOM 199 C ALA A 15 10.338 6.594 -13.226 1.00 1.00 C ATOM 200 O ALA A 15 11.234 5.963 -12.691 1.00 1.00 O ATOM 201 CB ALA A 15 8.978 5.618 -15.098 1.00 1.00 C ATOM 0 H ALA A 15 11.737 5.173 -15.035 1.00 1.00 H new ATOM 0 HA ALA A 15 9.915 7.564 -15.100 1.00 1.00 H new ATOM 0 HB1 ALA A 15 8.065 5.976 -14.623 1.00 1.00 H new ATOM 0 HB2 ALA A 15 8.840 5.597 -16.179 1.00 1.00 H new ATOM 0 HB3 ALA A 15 9.203 4.613 -14.741 1.00 1.00 H new ATOM 207 N GLN A 16 9.511 7.333 -12.525 1.00 1.00 N ATOM 208 CA GLN A 16 9.643 7.420 -11.039 1.00 1.00 C ATOM 209 C GLN A 16 8.260 7.297 -10.389 1.00 1.00 C ATOM 210 O GLN A 16 7.388 8.121 -10.604 1.00 1.00 O ATOM 211 CB GLN A 16 10.283 8.765 -10.649 1.00 1.00 C ATOM 212 CG GLN A 16 9.549 9.923 -11.340 1.00 1.00 C ATOM 213 CD GLN A 16 9.094 10.944 -10.293 1.00 1.00 C ATOM 214 OE1 GLN A 16 9.773 11.920 -10.042 1.00 1.00 O ATOM 215 NE2 GLN A 16 7.963 10.763 -9.663 1.00 1.00 N ATOM 0 H GLN A 16 8.748 7.881 -12.922 1.00 1.00 H new ATOM 0 HA GLN A 16 10.279 6.607 -10.688 1.00 1.00 H new ATOM 0 HB2 GLN A 16 10.244 8.894 -9.567 1.00 1.00 H new ATOM 0 HB3 GLN A 16 11.335 8.771 -10.933 1.00 1.00 H new ATOM 0 HG2 GLN A 16 10.206 10.401 -12.066 1.00 1.00 H new ATOM 0 HG3 GLN A 16 8.688 9.544 -11.890 1.00 1.00 H new ATOM 0 HE21 GLN A 16 7.389 9.945 -9.870 1.00 1.00 H new ATOM 0 HE22 GLN A 16 7.654 11.439 -8.965 1.00 1.00 H new ATOM 224 N ALA A 17 8.052 6.275 -9.593 1.00 1.00 N ATOM 225 CA ALA A 17 6.732 6.098 -8.929 1.00 1.00 C ATOM 226 C ALA A 17 6.705 6.883 -7.621 1.00 1.00 C ATOM 227 O ALA A 17 7.366 6.527 -6.661 1.00 1.00 O ATOM 228 CB ALA A 17 6.475 4.615 -8.633 1.00 1.00 C ATOM 0 H ALA A 17 8.744 5.557 -9.377 1.00 1.00 H new ATOM 0 HA ALA A 17 5.955 6.467 -9.598 1.00 1.00 H new ATOM 0 HB1 ALA A 17 5.506 4.504 -8.147 1.00 1.00 H new ATOM 0 HB2 ALA A 17 6.480 4.051 -9.566 1.00 1.00 H new ATOM 0 HB3 ALA A 17 7.256 4.235 -7.975 1.00 1.00 H new ATOM 234 N LYS A 18 5.933 7.942 -7.573 1.00 1.00 N ATOM 235 CA LYS A 18 5.851 8.733 -6.320 1.00 1.00 C ATOM 236 C LYS A 18 4.761 8.115 -5.437 1.00 1.00 C ATOM 237 O LYS A 18 3.584 8.134 -5.765 1.00 1.00 O ATOM 238 CB LYS A 18 5.559 10.217 -6.616 1.00 1.00 C ATOM 239 CG LYS A 18 4.275 10.371 -7.434 1.00 1.00 C ATOM 240 CD LYS A 18 4.198 11.789 -8.004 1.00 1.00 C ATOM 241 CE LYS A 18 4.591 11.773 -9.484 1.00 1.00 C ATOM 242 NZ LYS A 18 3.427 11.331 -10.309 1.00 1.00 N ATOM 0 H LYS A 18 5.362 8.286 -8.345 1.00 1.00 H new ATOM 0 HA LYS A 18 6.808 8.703 -5.799 1.00 1.00 H new ATOM 0 HB2 LYS A 18 5.466 10.767 -5.679 1.00 1.00 H new ATOM 0 HB3 LYS A 18 6.396 10.654 -7.160 1.00 1.00 H new ATOM 0 HG2 LYS A 18 4.257 9.641 -8.243 1.00 1.00 H new ATOM 0 HG3 LYS A 18 3.406 10.172 -6.807 1.00 1.00 H new ATOM 0 HD2 LYS A 18 3.188 12.183 -7.890 1.00 1.00 H new ATOM 0 HD3 LYS A 18 4.862 12.451 -7.449 1.00 1.00 H new ATOM 0 HE2 LYS A 18 4.913 12.767 -9.795 1.00 1.00 H new ATOM 0 HE3 LYS A 18 5.435 11.101 -9.639 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 3.451 11.814 -11.230 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 3.476 10.303 -10.456 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 2.542 11.569 -9.817 1.00 1.00 H new ATOM 256 N CYS A 19 5.163 7.540 -4.332 1.00 1.00 N ATOM 257 CA CYS A 19 4.187 6.886 -3.416 1.00 1.00 C ATOM 258 C CYS A 19 3.742 7.898 -2.352 1.00 1.00 C ATOM 259 O CYS A 19 4.527 8.340 -1.530 1.00 1.00 O ATOM 260 CB CYS A 19 4.849 5.659 -2.775 1.00 1.00 C ATOM 261 SG CYS A 19 6.295 6.170 -1.807 1.00 1.00 S ATOM 0 H CYS A 19 6.135 7.497 -4.025 1.00 1.00 H new ATOM 0 HA CYS A 19 3.306 6.555 -3.965 1.00 1.00 H new ATOM 0 HB2 CYS A 19 4.135 5.144 -2.133 1.00 1.00 H new ATOM 0 HB3 CYS A 19 5.150 4.952 -3.548 1.00 1.00 H new ATOM 266 N ASP A 20 2.486 8.284 -2.380 1.00 1.00 N ATOM 267 CA ASP A 20 1.977 9.286 -1.395 1.00 1.00 C ATOM 268 C ASP A 20 0.674 8.791 -0.764 1.00 1.00 C ATOM 269 O ASP A 20 -0.249 8.420 -1.457 1.00 1.00 O ATOM 270 CB ASP A 20 1.732 10.620 -2.115 1.00 1.00 C ATOM 271 CG ASP A 20 3.045 11.132 -2.721 1.00 1.00 C ATOM 272 OD1 ASP A 20 3.784 11.796 -2.013 1.00 1.00 O ATOM 273 OD2 ASP A 20 3.288 10.849 -3.885 1.00 1.00 O ATOM 0 H ASP A 20 1.792 7.945 -3.046 1.00 1.00 H new ATOM 0 HA ASP A 20 2.716 9.424 -0.606 1.00 1.00 H new ATOM 0 HB2 ASP A 20 0.986 10.489 -2.899 1.00 1.00 H new ATOM 0 HB3 ASP A 20 1.333 11.354 -1.415 1.00 1.00 H new ATOM 278 N ASN A 21 0.608 8.779 0.544 1.00 1.00 N ATOM 279 CA ASN A 21 -0.618 8.302 1.244 1.00 1.00 C ATOM 280 C ASN A 21 -0.939 6.875 0.773 1.00 1.00 C ATOM 281 O ASN A 21 -2.076 6.545 0.470 1.00 1.00 O ATOM 282 CB ASN A 21 -1.788 9.244 0.923 1.00 1.00 C ATOM 283 CG ASN A 21 -2.682 9.393 2.157 1.00 1.00 C ATOM 284 OD1 ASN A 21 -2.544 10.335 2.910 1.00 1.00 O ATOM 285 ND2 ASN A 21 -3.602 8.497 2.397 1.00 1.00 N ATOM 0 H ASN A 21 1.361 9.083 1.161 1.00 1.00 H new ATOM 0 HA ASN A 21 -0.456 8.297 2.322 1.00 1.00 H new ATOM 0 HB2 ASN A 21 -1.409 10.219 0.616 1.00 1.00 H new ATOM 0 HB3 ASN A 21 -2.367 8.850 0.088 1.00 1.00 H new ATOM 0 HD21 ASN A 21 -4.203 8.590 3.216 1.00 1.00 H new ATOM 0 HD22 ASN A 21 -3.719 7.705 1.765 1.00 1.00 H new ATOM 292 N ASP A 22 0.062 6.034 0.696 1.00 1.00 N ATOM 293 CA ASP A 22 -0.131 4.626 0.228 1.00 1.00 C ATOM 294 C ASP A 22 -0.567 4.624 -1.242 1.00 1.00 C ATOM 295 O ASP A 22 -1.145 3.663 -1.721 1.00 1.00 O ATOM 296 CB ASP A 22 -1.197 3.939 1.094 1.00 1.00 C ATOM 297 CG ASP A 22 -0.872 2.446 1.226 1.00 1.00 C ATOM 298 OD1 ASP A 22 -0.091 2.105 2.098 1.00 1.00 O ATOM 299 OD2 ASP A 22 -1.412 1.670 0.455 1.00 1.00 O ATOM 0 H ASP A 22 1.024 6.268 0.943 1.00 1.00 H new ATOM 0 HA ASP A 22 0.809 4.081 0.319 1.00 1.00 H new ATOM 0 HB2 ASP A 22 -1.232 4.402 2.080 1.00 1.00 H new ATOM 0 HB3 ASP A 22 -2.182 4.068 0.646 1.00 1.00 H new ATOM 304 N LYS A 23 -0.299 5.693 -1.966 1.00 1.00 N ATOM 305 CA LYS A 23 -0.691 5.757 -3.398 1.00 1.00 C ATOM 306 C LYS A 23 0.561 5.795 -4.271 1.00 1.00 C ATOM 307 O LYS A 23 1.119 6.849 -4.528 1.00 1.00 O ATOM 308 CB LYS A 23 -1.518 7.023 -3.614 1.00 1.00 C ATOM 309 CG LYS A 23 -2.282 6.919 -4.929 1.00 1.00 C ATOM 310 CD LYS A 23 -1.527 7.660 -6.039 1.00 1.00 C ATOM 311 CE LYS A 23 -1.134 9.063 -5.559 1.00 1.00 C ATOM 312 NZ LYS A 23 -1.339 10.048 -6.662 1.00 1.00 N ATOM 0 H LYS A 23 0.178 6.523 -1.614 1.00 1.00 H new ATOM 0 HA LYS A 23 -1.278 4.880 -3.669 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.215 7.159 -2.787 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -0.866 7.897 -3.629 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -2.409 5.872 -5.202 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -3.280 7.342 -4.813 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -0.635 7.100 -6.320 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -2.152 7.733 -6.929 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -1.733 9.343 -4.693 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -0.091 9.070 -5.241 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -1.072 10.998 -6.333 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -0.749 9.785 -7.477 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -2.340 10.049 -6.945 1.00 1.00 H new ATOM 326 N CYS A 24 1.010 4.651 -4.729 1.00 1.00 N ATOM 327 CA CYS A 24 2.232 4.609 -5.587 1.00 1.00 C ATOM 328 C CYS A 24 1.847 4.948 -7.031 1.00 1.00 C ATOM 329 O CYS A 24 1.387 4.101 -7.778 1.00 1.00 O ATOM 330 CB CYS A 24 2.855 3.208 -5.530 1.00 1.00 C ATOM 331 SG CYS A 24 4.050 3.025 -6.878 1.00 1.00 S ATOM 0 H CYS A 24 0.581 3.744 -4.544 1.00 1.00 H new ATOM 0 HA CYS A 24 2.959 5.336 -5.225 1.00 1.00 H new ATOM 0 HB2 CYS A 24 3.348 3.056 -4.570 1.00 1.00 H new ATOM 0 HB3 CYS A 24 2.077 2.449 -5.613 1.00 1.00 H new ATOM 336 N VAL A 25 2.028 6.187 -7.428 1.00 1.00 N ATOM 337 CA VAL A 25 1.675 6.584 -8.824 1.00 1.00 C ATOM 338 C VAL A 25 2.952 6.631 -9.677 1.00 1.00 C ATOM 339 O VAL A 25 3.872 7.391 -9.409 1.00 1.00 O ATOM 340 CB VAL A 25 0.964 7.946 -8.804 1.00 1.00 C ATOM 341 CG1 VAL A 25 1.847 9.004 -8.144 1.00 1.00 C ATOM 342 CG2 VAL A 25 0.632 8.379 -10.236 1.00 1.00 C ATOM 0 H VAL A 25 2.404 6.936 -6.846 1.00 1.00 H new ATOM 0 HA VAL A 25 0.996 5.853 -9.264 1.00 1.00 H new ATOM 0 HB VAL A 25 0.044 7.847 -8.228 1.00 1.00 H new ATOM 0 HG11 VAL A 25 1.326 9.961 -8.139 1.00 1.00 H new ATOM 0 HG12 VAL A 25 2.067 8.706 -7.119 1.00 1.00 H new ATOM 0 HG13 VAL A 25 2.778 9.100 -8.702 1.00 1.00 H new ATOM 0 HG21 VAL A 25 0.128 9.345 -10.216 1.00 1.00 H new ATOM 0 HG22 VAL A 25 1.553 8.462 -10.814 1.00 1.00 H new ATOM 0 HG23 VAL A 25 -0.021 7.639 -10.698 1.00 1.00 H new ATOM 352 N CYS A 26 3.013 5.801 -10.696 1.00 1.00 N ATOM 353 CA CYS A 26 4.220 5.751 -11.579 1.00 1.00 C ATOM 354 C CYS A 26 4.234 6.959 -12.523 1.00 1.00 C ATOM 355 O CYS A 26 3.334 7.146 -13.325 1.00 1.00 O ATOM 356 CB CYS A 26 4.205 4.454 -12.395 1.00 1.00 C ATOM 357 SG CYS A 26 5.617 3.425 -11.916 1.00 1.00 S ATOM 0 H CYS A 26 2.270 5.152 -10.953 1.00 1.00 H new ATOM 0 HA CYS A 26 5.116 5.779 -10.959 1.00 1.00 H new ATOM 0 HB2 CYS A 26 3.273 3.915 -12.224 1.00 1.00 H new ATOM 0 HB3 CYS A 26 4.251 4.681 -13.460 1.00 1.00 H new ATOM 362 N GLU A 27 5.255 7.776 -12.427 1.00 1.00 N ATOM 363 CA GLU A 27 5.363 8.979 -13.299 1.00 1.00 C ATOM 364 C GLU A 27 6.393 8.713 -14.410 1.00 1.00 C ATOM 365 O GLU A 27 7.556 8.490 -14.127 1.00 1.00 O ATOM 366 CB GLU A 27 5.821 10.166 -12.448 1.00 1.00 C ATOM 367 CG GLU A 27 5.719 11.456 -13.263 1.00 1.00 C ATOM 368 CD GLU A 27 7.125 11.980 -13.576 1.00 1.00 C ATOM 369 OE1 GLU A 27 7.705 12.620 -12.713 1.00 1.00 O ATOM 370 OE2 GLU A 27 7.598 11.732 -14.674 1.00 1.00 O ATOM 0 H GLU A 27 6.027 7.655 -11.771 1.00 1.00 H new ATOM 0 HA GLU A 27 4.396 9.200 -13.751 1.00 1.00 H new ATOM 0 HB2 GLU A 27 5.206 10.242 -11.551 1.00 1.00 H new ATOM 0 HB3 GLU A 27 6.849 10.014 -12.118 1.00 1.00 H new ATOM 0 HG2 GLU A 27 5.175 11.271 -14.189 1.00 1.00 H new ATOM 0 HG3 GLU A 27 5.156 12.206 -12.707 1.00 1.00 H new