USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 173 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 37 SER OG : rot 180:sc=0.000879 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -110:sc= -0.769 (180deg=-3.1!) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00761) USER MOD Single : A 58 LYS NZ :NH3+ 154:sc= -0.0918 (180deg=-0.853) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot -43:sc= -0.821 USER MOD Single : A 66 GLN : amide:sc= -2.52! X(o=-2.5!,f=-2.5) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 37 1.318 -5.376 -2.444 1.00 0.00 N ATOM 2 CA SER A 37 2.367 -5.437 -3.448 1.00 0.00 C ATOM 3 C SER A 37 3.692 -4.960 -2.851 1.00 0.00 C ATOM 4 O SER A 37 3.766 -4.653 -1.661 1.00 0.00 O ATOM 5 CB SER A 37 2.005 -4.597 -4.674 1.00 0.00 C ATOM 6 OG SER A 37 2.567 -5.128 -5.871 1.00 0.00 O ATOM 0 HA SER A 37 2.473 -6.473 -3.769 1.00 0.00 H new ATOM 0 HB2 SER A 37 0.921 -4.549 -4.773 1.00 0.00 H new ATOM 0 HB3 SER A 37 2.357 -3.576 -4.530 1.00 0.00 H new ATOM 0 HG SER A 37 2.311 -4.564 -6.631 1.00 0.00 H new ATOM 12 N CYS A 38 4.705 -4.911 -3.702 1.00 0.00 N ATOM 13 CA CYS A 38 6.023 -4.475 -3.273 1.00 0.00 C ATOM 14 C CYS A 38 6.583 -3.523 -4.333 1.00 0.00 C ATOM 15 O CYS A 38 6.638 -2.309 -4.152 1.00 0.00 O ATOM 16 CB CYS A 38 6.957 -5.661 -3.022 1.00 0.00 C ATOM 17 SG CYS A 38 8.608 -5.214 -2.371 1.00 0.00 S ATOM 0 H CYS A 38 4.640 -5.166 -4.687 1.00 0.00 H new ATOM 0 HA CYS A 38 5.943 -3.951 -2.321 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.477 -6.341 -2.319 1.00 0.00 H new ATOM 0 HB3 CYS A 38 7.086 -6.208 -3.956 1.00 0.00 H new ATOM 22 N CYS A 39 7.002 -4.112 -5.456 1.00 0.00 N ATOM 23 CA CYS A 39 7.557 -3.353 -6.558 1.00 0.00 C ATOM 24 C CYS A 39 6.936 -3.825 -7.866 1.00 0.00 C ATOM 25 O CYS A 39 6.674 -5.019 -7.999 1.00 0.00 O ATOM 26 CB CYS A 39 9.073 -3.528 -6.584 1.00 0.00 C ATOM 27 SG CYS A 39 9.455 -5.296 -6.499 1.00 0.00 S ATOM 0 H CYS A 39 6.963 -5.118 -5.618 1.00 0.00 H new ATOM 0 HA CYS A 39 7.331 -2.294 -6.429 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.488 -3.095 -7.494 1.00 0.00 H new ATOM 0 HB3 CYS A 39 9.529 -3.002 -5.745 1.00 0.00 H new ATOM 32 N PRO A 40 6.708 -2.876 -8.812 1.00 0.00 N ATOM 33 CA PRO A 40 6.118 -3.223 -10.094 1.00 0.00 C ATOM 34 C PRO A 40 7.137 -3.926 -10.994 1.00 0.00 C ATOM 35 O PRO A 40 6.924 -4.050 -12.199 1.00 0.00 O ATOM 36 CB PRO A 40 5.626 -1.906 -10.670 1.00 0.00 C ATOM 37 CG PRO A 40 6.367 -0.816 -9.912 1.00 0.00 C ATOM 38 CD PRO A 40 7.006 -1.452 -8.688 1.00 0.00 C ATOM 0 HA PRO A 40 5.296 -3.933 -10.001 1.00 0.00 H new ATOM 0 HB2 PRO A 40 5.831 -1.847 -11.739 1.00 0.00 H new ATOM 0 HB3 PRO A 40 4.548 -1.804 -10.546 1.00 0.00 H new ATOM 0 HG2 PRO A 40 7.127 -0.359 -10.546 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.681 -0.023 -9.616 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.081 -1.273 -8.664 1.00 0.00 H new ATOM 0 HD3 PRO A 40 6.594 -1.040 -7.767 1.00 0.00 H new ATOM 46 N CYS A 41 8.221 -4.368 -10.373 1.00 0.00 N ATOM 47 CA CYS A 41 9.273 -5.055 -11.104 1.00 0.00 C ATOM 48 C CYS A 41 9.304 -6.514 -10.642 1.00 0.00 C ATOM 49 O CYS A 41 10.206 -7.265 -11.011 1.00 0.00 O ATOM 50 CB CYS A 41 10.628 -4.369 -10.922 1.00 0.00 C ATOM 51 SG CYS A 41 11.849 -5.327 -9.951 1.00 0.00 S ATOM 0 H CYS A 41 8.394 -4.264 -9.373 1.00 0.00 H new ATOM 0 HA CYS A 41 9.062 -5.018 -12.173 1.00 0.00 H new ATOM 0 HB2 CYS A 41 11.049 -4.161 -11.906 1.00 0.00 H new ATOM 0 HB3 CYS A 41 10.470 -3.408 -10.433 1.00 0.00 H new ATOM 56 N CYS A 42 8.309 -6.870 -9.843 1.00 0.00 N ATOM 57 CA CYS A 42 8.212 -8.224 -9.327 1.00 0.00 C ATOM 58 C CYS A 42 6.731 -8.594 -9.227 1.00 0.00 C ATOM 59 O CYS A 42 5.870 -7.717 -9.165 1.00 0.00 O ATOM 60 CB CYS A 42 8.929 -8.371 -7.983 1.00 0.00 C ATOM 61 SG CYS A 42 10.744 -8.570 -8.100 1.00 0.00 S ATOM 0 H CYS A 42 7.563 -6.244 -9.540 1.00 0.00 H new ATOM 0 HA CYS A 42 8.713 -8.912 -10.008 1.00 0.00 H new ATOM 0 HB2 CYS A 42 8.712 -7.494 -7.374 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.516 -9.233 -7.459 1.00 0.00 H new ATOM 66 N PRO A 43 6.472 -9.930 -9.212 1.00 0.00 N ATOM 67 CA PRO A 43 5.110 -10.427 -9.121 1.00 0.00 C ATOM 68 C PRO A 43 4.564 -10.271 -7.700 1.00 0.00 C ATOM 69 O PRO A 43 5.271 -9.809 -6.806 1.00 0.00 O ATOM 70 CB PRO A 43 5.189 -11.877 -9.571 1.00 0.00 C ATOM 71 CG PRO A 43 6.652 -12.270 -9.453 1.00 0.00 C ATOM 72 CD PRO A 43 7.465 -10.997 -9.283 1.00 0.00 C ATOM 0 HA PRO A 43 4.415 -9.867 -9.747 1.00 0.00 H new ATOM 0 HB2 PRO A 43 4.562 -12.514 -8.948 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.836 -11.988 -10.596 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.801 -12.935 -8.602 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.974 -12.813 -10.342 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.073 -11.033 -8.379 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.147 -10.848 -10.120 1.00 0.00 H new ATOM 80 N SER A 44 3.310 -10.666 -7.536 1.00 0.00 N ATOM 81 CA SER A 44 2.661 -10.575 -6.239 1.00 0.00 C ATOM 82 C SER A 44 2.861 -11.878 -5.462 1.00 0.00 C ATOM 83 O SER A 44 1.903 -12.449 -4.942 1.00 0.00 O ATOM 84 CB SER A 44 1.168 -10.272 -6.390 1.00 0.00 C ATOM 85 OG SER A 44 0.924 -9.272 -7.376 1.00 0.00 O ATOM 0 H SER A 44 2.726 -11.050 -8.279 1.00 0.00 H new ATOM 0 HA SER A 44 3.117 -9.754 -5.685 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.638 -11.185 -6.661 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.766 -9.942 -5.432 1.00 0.00 H new ATOM 0 HG SER A 44 -0.040 -9.108 -7.444 1.00 0.00 H new ATOM 91 N GLY A 45 4.113 -12.309 -5.407 1.00 0.00 N ATOM 92 CA GLY A 45 4.451 -13.534 -4.701 1.00 0.00 C ATOM 93 C GLY A 45 5.949 -13.829 -4.803 1.00 0.00 C ATOM 94 O GLY A 45 6.345 -14.968 -5.045 1.00 0.00 O ATOM 0 H GLY A 45 4.905 -11.833 -5.839 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.165 -13.445 -3.653 1.00 0.00 H new ATOM 0 HA3 GLY A 45 3.883 -14.366 -5.117 1.00 0.00 H new ATOM 98 N CYS A 46 6.740 -12.784 -4.614 1.00 0.00 N ATOM 99 CA CYS A 46 8.185 -12.916 -4.682 1.00 0.00 C ATOM 100 C CYS A 46 8.716 -13.122 -3.262 1.00 0.00 C ATOM 101 O CYS A 46 9.015 -12.155 -2.562 1.00 0.00 O ATOM 102 CB CYS A 46 8.832 -11.711 -5.365 1.00 0.00 C ATOM 103 SG CYS A 46 10.662 -11.692 -5.317 1.00 0.00 S ATOM 0 H CYS A 46 6.407 -11.841 -4.414 1.00 0.00 H new ATOM 0 HA CYS A 46 8.445 -13.779 -5.294 1.00 0.00 H new ATOM 0 HB2 CYS A 46 8.510 -11.685 -6.406 1.00 0.00 H new ATOM 0 HB3 CYS A 46 8.461 -10.801 -4.893 1.00 0.00 H new ATOM 108 N THR A 47 8.817 -14.386 -2.879 1.00 0.00 N ATOM 109 CA THR A 47 9.307 -14.730 -1.555 1.00 0.00 C ATOM 110 C THR A 47 10.590 -13.956 -1.243 1.00 0.00 C ATOM 111 O THR A 47 10.934 -13.761 -0.078 1.00 0.00 O ATOM 112 CB THR A 47 9.484 -16.248 -1.495 1.00 0.00 C ATOM 113 OG1 THR A 47 10.367 -16.537 -2.575 1.00 0.00 O ATOM 114 CG2 THR A 47 8.200 -17.001 -1.852 1.00 0.00 C ATOM 0 H THR A 47 8.568 -15.185 -3.462 1.00 0.00 H new ATOM 0 HA THR A 47 8.594 -14.441 -0.783 1.00 0.00 H new ATOM 0 HB THR A 47 9.809 -16.537 -0.495 1.00 0.00 H new ATOM 0 HG1 THR A 47 10.538 -17.501 -2.609 1.00 0.00 H new ATOM 0 HG21 THR A 47 8.380 -18.075 -1.794 1.00 0.00 H new ATOM 0 HG22 THR A 47 7.411 -16.727 -1.152 1.00 0.00 H new ATOM 0 HG23 THR A 47 7.894 -16.738 -2.865 1.00 0.00 H new ATOM 122 N LYS A 48 11.262 -13.536 -2.305 1.00 0.00 N ATOM 123 CA LYS A 48 12.500 -12.789 -2.158 1.00 0.00 C ATOM 124 C LYS A 48 12.188 -11.395 -1.613 1.00 0.00 C ATOM 125 O LYS A 48 12.907 -10.844 -0.783 1.00 0.00 O ATOM 126 CB LYS A 48 13.274 -12.773 -3.478 1.00 0.00 C ATOM 127 CG LYS A 48 14.462 -13.738 -3.428 1.00 0.00 C ATOM 128 CD LYS A 48 15.723 -13.083 -3.996 1.00 0.00 C ATOM 129 CE LYS A 48 16.634 -14.125 -4.650 1.00 0.00 C ATOM 130 NZ LYS A 48 17.871 -13.488 -5.155 1.00 0.00 N ATOM 0 H LYS A 48 10.973 -13.698 -3.270 1.00 0.00 H new ATOM 0 HA LYS A 48 13.155 -13.275 -1.435 1.00 0.00 H new ATOM 0 HB2 LYS A 48 12.610 -13.050 -4.297 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.629 -11.763 -3.683 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.641 -14.048 -2.398 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.228 -14.639 -3.996 1.00 0.00 H new ATOM 0 HD2 LYS A 48 15.445 -12.326 -4.729 1.00 0.00 H new ATOM 0 HD3 LYS A 48 16.263 -12.572 -3.199 1.00 0.00 H new ATOM 0 HE2 LYS A 48 16.886 -14.901 -3.927 1.00 0.00 H new ATOM 0 HE3 LYS A 48 16.108 -14.613 -5.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 17.860 -13.485 -6.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 17.925 -12.510 -4.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 18.698 -14.021 -4.819 1.00 0.00 H new ATOM 144 N CYS A 49 11.081 -10.831 -2.105 1.00 0.00 N ATOM 145 CA CYS A 49 10.641 -9.514 -1.691 1.00 0.00 C ATOM 146 C CYS A 49 9.682 -9.642 -0.516 1.00 0.00 C ATOM 147 O CYS A 49 9.303 -8.620 0.054 1.00 0.00 O ATOM 148 CB CYS A 49 9.968 -8.810 -2.866 1.00 0.00 C ATOM 149 SG CYS A 49 11.249 -8.091 -3.924 1.00 0.00 S ATOM 0 H CYS A 49 10.476 -11.277 -2.795 1.00 0.00 H new ATOM 0 HA CYS A 49 11.498 -8.920 -1.374 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.362 -9.517 -3.433 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.295 -8.032 -2.505 1.00 0.00 H new ATOM 154 N ALA A 50 9.313 -10.869 -0.180 1.00 0.00 N ATOM 155 CA ALA A 50 8.401 -11.100 0.927 1.00 0.00 C ATOM 156 C ALA A 50 9.030 -10.575 2.219 1.00 0.00 C ATOM 157 O ALA A 50 8.323 -10.123 3.119 1.00 0.00 O ATOM 158 CB ALA A 50 8.062 -12.590 1.007 1.00 0.00 C ATOM 0 H ALA A 50 9.629 -11.714 -0.655 1.00 0.00 H new ATOM 0 HA ALA A 50 7.466 -10.561 0.773 1.00 0.00 H new ATOM 0 HB1 ALA A 50 7.378 -12.763 1.838 1.00 0.00 H new ATOM 0 HB2 ALA A 50 7.591 -12.906 0.076 1.00 0.00 H new ATOM 0 HB3 ALA A 50 8.976 -13.163 1.164 1.00 0.00 H new ATOM 164 N SER A 51 10.351 -10.653 2.270 1.00 0.00 N ATOM 165 CA SER A 51 11.084 -10.190 3.437 1.00 0.00 C ATOM 166 C SER A 51 11.286 -8.676 3.362 1.00 0.00 C ATOM 167 O SER A 51 11.830 -8.072 4.285 1.00 0.00 O ATOM 168 CB SER A 51 12.433 -10.901 3.558 1.00 0.00 C ATOM 169 OG SER A 51 12.672 -11.370 4.882 1.00 0.00 O ATOM 0 H SER A 51 10.934 -11.030 1.522 1.00 0.00 H new ATOM 0 HA SER A 51 10.498 -10.428 4.325 1.00 0.00 H new ATOM 0 HB2 SER A 51 12.463 -11.741 2.865 1.00 0.00 H new ATOM 0 HB3 SER A 51 13.230 -10.218 3.266 1.00 0.00 H new ATOM 0 HG SER A 51 13.542 -11.819 4.918 1.00 0.00 H new ATOM 175 N GLY A 52 10.839 -8.105 2.252 1.00 0.00 N ATOM 176 CA GLY A 52 10.965 -6.672 2.045 1.00 0.00 C ATOM 177 C GLY A 52 11.076 -6.342 0.555 1.00 0.00 C ATOM 178 O GLY A 52 10.068 -6.113 -0.111 1.00 0.00 O ATOM 0 H GLY A 52 10.390 -8.609 1.487 1.00 0.00 H new ATOM 0 HA2 GLY A 52 10.101 -6.162 2.471 1.00 0.00 H new ATOM 0 HA3 GLY A 52 11.845 -6.301 2.570 1.00 0.00 H new ATOM 182 N CYS A 53 12.311 -6.329 0.074 1.00 0.00 N ATOM 183 CA CYS A 53 12.566 -6.032 -1.325 1.00 0.00 C ATOM 184 C CYS A 53 14.072 -6.138 -1.572 1.00 0.00 C ATOM 185 O CYS A 53 14.846 -5.323 -1.070 1.00 0.00 O ATOM 186 CB CYS A 53 12.019 -4.658 -1.720 1.00 0.00 C ATOM 187 SG CYS A 53 12.202 -4.240 -3.492 1.00 0.00 S ATOM 0 H CYS A 53 13.146 -6.519 0.629 1.00 0.00 H new ATOM 0 HA CYS A 53 12.044 -6.753 -1.953 1.00 0.00 H new ATOM 0 HB2 CYS A 53 10.962 -4.614 -1.458 1.00 0.00 H new ATOM 0 HB3 CYS A 53 12.526 -3.897 -1.127 1.00 0.00 H new ATOM 192 N VAL A 54 14.444 -7.148 -2.343 1.00 0.00 N ATOM 193 CA VAL A 54 15.843 -7.372 -2.663 1.00 0.00 C ATOM 194 C VAL A 54 16.230 -6.517 -3.872 1.00 0.00 C ATOM 195 O VAL A 54 17.356 -6.551 -4.360 1.00 0.00 O ATOM 196 CB VAL A 54 16.098 -8.865 -2.880 1.00 0.00 C ATOM 197 CG1 VAL A 54 15.136 -9.713 -2.047 1.00 0.00 C ATOM 198 CG2 VAL A 54 16.003 -9.226 -4.365 1.00 0.00 C ATOM 0 H VAL A 54 13.800 -7.822 -2.756 1.00 0.00 H new ATOM 0 HA VAL A 54 16.478 -7.065 -1.832 1.00 0.00 H new ATOM 0 HB VAL A 54 17.112 -9.084 -2.545 1.00 0.00 H new ATOM 0 HG11 VAL A 54 15.339 -10.770 -2.220 1.00 0.00 H new ATOM 0 HG12 VAL A 54 15.273 -9.486 -0.990 1.00 0.00 H new ATOM 0 HG13 VAL A 54 14.109 -9.489 -2.336 1.00 0.00 H new ATOM 0 HG21 VAL A 54 16.188 -10.293 -4.493 1.00 0.00 H new ATOM 0 HG22 VAL A 54 15.007 -8.984 -4.735 1.00 0.00 H new ATOM 0 HG23 VAL A 54 16.746 -8.659 -4.926 1.00 0.00 H new ATOM 208 N CYS A 55 15.253 -5.738 -4.346 1.00 0.00 N ATOM 209 CA CYS A 55 15.455 -4.865 -5.486 1.00 0.00 C ATOM 210 C CYS A 55 16.048 -3.545 -5.018 1.00 0.00 C ATOM 211 O CYS A 55 16.473 -2.755 -5.859 1.00 0.00 O ATOM 212 CB CYS A 55 14.122 -4.640 -6.194 1.00 0.00 C ATOM 213 SG CYS A 55 13.216 -6.206 -6.238 1.00 0.00 S ATOM 0 H CYS A 55 14.314 -5.701 -3.950 1.00 0.00 H new ATOM 0 HA CYS A 55 16.150 -5.326 -6.188 1.00 0.00 H new ATOM 0 HB2 CYS A 55 13.540 -3.881 -5.671 1.00 0.00 H new ATOM 0 HB3 CYS A 55 14.289 -4.272 -7.206 1.00 0.00 H new ATOM 218 N LYS A 56 16.067 -3.331 -3.710 1.00 0.00 N ATOM 219 CA LYS A 56 16.612 -2.101 -3.161 1.00 0.00 C ATOM 220 C LYS A 56 18.104 -2.015 -3.495 1.00 0.00 C ATOM 221 O LYS A 56 18.674 -0.926 -3.531 1.00 0.00 O ATOM 222 CB LYS A 56 16.311 -2.003 -1.665 1.00 0.00 C ATOM 223 CG LYS A 56 15.821 -0.601 -1.295 1.00 0.00 C ATOM 224 CD LYS A 56 14.672 -0.670 -0.288 1.00 0.00 C ATOM 225 CE LYS A 56 14.649 0.572 0.605 1.00 0.00 C ATOM 226 NZ LYS A 56 14.321 1.776 -0.191 1.00 0.00 N ATOM 0 H LYS A 56 15.714 -3.989 -3.015 1.00 0.00 H new ATOM 0 HA LYS A 56 16.132 -1.235 -3.617 1.00 0.00 H new ATOM 0 HB2 LYS A 56 15.555 -2.740 -1.393 1.00 0.00 H new ATOM 0 HB3 LYS A 56 17.208 -2.241 -1.094 1.00 0.00 H new ATOM 0 HG2 LYS A 56 16.644 -0.024 -0.874 1.00 0.00 H new ATOM 0 HG3 LYS A 56 15.491 -0.078 -2.193 1.00 0.00 H new ATOM 0 HD2 LYS A 56 13.724 -0.758 -0.818 1.00 0.00 H new ATOM 0 HD3 LYS A 56 14.777 -1.563 0.328 1.00 0.00 H new ATOM 0 HE2 LYS A 56 13.914 0.443 1.399 1.00 0.00 H new ATOM 0 HE3 LYS A 56 15.619 0.700 1.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 14.243 2.599 0.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 15.073 1.946 -0.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 13.417 1.631 -0.684 1.00 0.00 H new ATOM 240 N GLY A 57 18.692 -3.178 -3.731 1.00 0.00 N ATOM 241 CA GLY A 57 20.106 -3.249 -4.061 1.00 0.00 C ATOM 242 C GLY A 57 20.334 -2.993 -5.552 1.00 0.00 C ATOM 243 O GLY A 57 20.521 -1.851 -5.969 1.00 0.00 O ATOM 0 H GLY A 57 18.215 -4.079 -3.700 1.00 0.00 H new ATOM 0 HA2 GLY A 57 20.658 -2.515 -3.474 1.00 0.00 H new ATOM 0 HA3 GLY A 57 20.497 -4.230 -3.793 1.00 0.00 H new ATOM 247 N LYS A 58 20.310 -4.077 -6.315 1.00 0.00 N ATOM 248 CA LYS A 58 20.512 -3.985 -7.751 1.00 0.00 C ATOM 249 C LYS A 58 19.153 -3.900 -8.449 1.00 0.00 C ATOM 250 O LYS A 58 18.114 -3.888 -7.791 1.00 0.00 O ATOM 251 CB LYS A 58 21.386 -5.140 -8.244 1.00 0.00 C ATOM 252 CG LYS A 58 20.718 -6.489 -7.969 1.00 0.00 C ATOM 253 CD LYS A 58 21.586 -7.354 -7.053 1.00 0.00 C ATOM 254 CE LYS A 58 22.761 -7.960 -7.823 1.00 0.00 C ATOM 255 NZ LYS A 58 23.988 -7.161 -7.608 1.00 0.00 N ATOM 0 H LYS A 58 20.154 -5.023 -5.966 1.00 0.00 H new ATOM 0 HA LYS A 58 21.056 -3.074 -8.002 1.00 0.00 H new ATOM 0 HB2 LYS A 58 21.569 -5.032 -9.313 1.00 0.00 H new ATOM 0 HB3 LYS A 58 22.357 -5.103 -7.749 1.00 0.00 H new ATOM 0 HG2 LYS A 58 19.743 -6.329 -7.508 1.00 0.00 H new ATOM 0 HG3 LYS A 58 20.543 -7.011 -8.910 1.00 0.00 H new ATOM 0 HD2 LYS A 58 21.961 -6.751 -6.226 1.00 0.00 H new ATOM 0 HD3 LYS A 58 20.982 -8.150 -6.619 1.00 0.00 H new ATOM 0 HE2 LYS A 58 22.927 -8.987 -7.497 1.00 0.00 H new ATOM 0 HE3 LYS A 58 22.526 -7.998 -8.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 24.824 -7.766 -7.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 24.017 -6.379 -8.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 23.986 -6.776 -6.642 1.00 0.00 H new ATOM 269 N THR A 59 19.206 -3.842 -9.770 1.00 0.00 N ATOM 270 CA THR A 59 17.992 -3.759 -10.565 1.00 0.00 C ATOM 271 C THR A 59 17.068 -4.939 -10.254 1.00 0.00 C ATOM 272 O THR A 59 16.227 -4.855 -9.360 1.00 0.00 O ATOM 273 CB THR A 59 18.395 -3.675 -12.039 1.00 0.00 C ATOM 274 OG1 THR A 59 18.451 -2.276 -12.305 1.00 0.00 O ATOM 275 CG2 THR A 59 17.300 -4.189 -12.976 1.00 0.00 C ATOM 0 H THR A 59 20.071 -3.851 -10.311 1.00 0.00 H new ATOM 0 HA THR A 59 17.420 -2.865 -10.319 1.00 0.00 H new ATOM 0 HB THR A 59 19.308 -4.249 -12.198 1.00 0.00 H new ATOM 0 HG1 THR A 59 18.707 -2.131 -13.240 1.00 0.00 H new ATOM 0 HG21 THR A 59 17.637 -4.107 -14.009 1.00 0.00 H new ATOM 0 HG22 THR A 59 17.085 -5.233 -12.746 1.00 0.00 H new ATOM 0 HG23 THR A 59 16.397 -3.594 -12.841 1.00 0.00 H new ATOM 283 N CYS A 60 17.258 -6.012 -11.008 1.00 0.00 N ATOM 284 CA CYS A 60 16.453 -7.207 -10.824 1.00 0.00 C ATOM 285 C CYS A 60 16.892 -8.246 -11.859 1.00 0.00 C ATOM 286 O CYS A 60 16.212 -8.453 -12.862 1.00 0.00 O ATOM 287 CB CYS A 60 14.957 -6.903 -10.920 1.00 0.00 C ATOM 288 SG CYS A 60 13.913 -7.796 -9.713 1.00 0.00 S ATOM 0 H CYS A 60 17.958 -6.078 -11.747 1.00 0.00 H new ATOM 0 HA CYS A 60 16.612 -7.604 -9.821 1.00 0.00 H new ATOM 0 HB2 CYS A 60 14.809 -5.832 -10.784 1.00 0.00 H new ATOM 0 HB3 CYS A 60 14.615 -7.147 -11.926 1.00 0.00 H new ATOM 293 N ASP A 61 18.027 -8.870 -11.579 1.00 0.00 N ATOM 294 CA ASP A 61 18.564 -9.882 -12.473 1.00 0.00 C ATOM 295 C ASP A 61 18.704 -11.203 -11.715 1.00 0.00 C ATOM 296 O ASP A 61 18.177 -11.350 -10.614 1.00 0.00 O ATOM 297 CB ASP A 61 19.948 -9.482 -12.988 1.00 0.00 C ATOM 298 CG ASP A 61 21.031 -9.372 -11.913 1.00 0.00 C ATOM 299 OD1 ASP A 61 20.663 -9.486 -10.723 1.00 0.00 O ATOM 300 OD2 ASP A 61 22.202 -9.177 -12.305 1.00 0.00 O ATOM 0 H ASP A 61 18.589 -8.694 -10.746 1.00 0.00 H new ATOM 0 HA ASP A 61 17.881 -9.985 -13.316 1.00 0.00 H new ATOM 0 HB2 ASP A 61 20.268 -10.213 -13.731 1.00 0.00 H new ATOM 0 HB3 ASP A 61 19.866 -8.523 -13.499 1.00 0.00 H new ATOM 305 N THR A 62 19.418 -12.131 -12.336 1.00 0.00 N ATOM 306 CA THR A 62 19.635 -13.435 -11.734 1.00 0.00 C ATOM 307 C THR A 62 20.220 -13.284 -10.327 1.00 0.00 C ATOM 308 O THR A 62 20.146 -14.206 -9.518 1.00 0.00 O ATOM 309 CB THR A 62 20.523 -14.250 -12.676 1.00 0.00 C ATOM 310 OG1 THR A 62 19.653 -15.255 -13.190 1.00 0.00 O ATOM 311 CG2 THR A 62 21.602 -15.037 -11.930 1.00 0.00 C ATOM 0 H THR A 62 19.853 -12.005 -13.250 1.00 0.00 H new ATOM 0 HA THR A 62 18.695 -13.971 -11.605 1.00 0.00 H new ATOM 0 HB THR A 62 20.995 -13.583 -13.397 1.00 0.00 H new ATOM 0 HG1 THR A 62 20.147 -15.829 -13.812 1.00 0.00 H new ATOM 0 HG21 THR A 62 22.204 -15.598 -12.645 1.00 0.00 H new ATOM 0 HG22 THR A 62 22.242 -14.346 -11.380 1.00 0.00 H new ATOM 0 HG23 THR A 62 21.131 -15.729 -11.232 1.00 0.00 H new ATOM 319 N SER A 63 20.788 -12.112 -10.082 1.00 0.00 N ATOM 320 CA SER A 63 21.385 -11.827 -8.788 1.00 0.00 C ATOM 321 C SER A 63 20.398 -11.050 -7.915 1.00 0.00 C ATOM 322 O SER A 63 20.756 -10.575 -6.838 1.00 0.00 O ATOM 323 CB SER A 63 22.689 -11.042 -8.944 1.00 0.00 C ATOM 324 OG SER A 63 23.496 -11.108 -7.772 1.00 0.00 O ATOM 0 H SER A 63 20.847 -11.350 -10.757 1.00 0.00 H new ATOM 0 HA SER A 63 21.619 -12.775 -8.303 1.00 0.00 H new ATOM 0 HB2 SER A 63 23.249 -11.435 -9.792 1.00 0.00 H new ATOM 0 HB3 SER A 63 22.460 -10.000 -9.168 1.00 0.00 H new ATOM 0 HG SER A 63 22.932 -10.992 -6.979 1.00 0.00 H new ATOM 330 N CYS A 64 19.175 -10.941 -8.413 1.00 0.00 N ATOM 331 CA CYS A 64 18.134 -10.229 -7.693 1.00 0.00 C ATOM 332 C CYS A 64 16.783 -10.834 -8.078 1.00 0.00 C ATOM 333 O CYS A 64 16.215 -10.543 -9.128 1.00 0.00 O ATOM 334 CB CYS A 64 18.184 -8.724 -7.967 1.00 0.00 C ATOM 335 SG CYS A 64 17.066 -7.717 -6.925 1.00 0.00 S ATOM 0 H CYS A 64 18.882 -11.334 -9.307 1.00 0.00 H new ATOM 0 HA CYS A 64 18.289 -10.342 -6.620 1.00 0.00 H new ATOM 0 HB2 CYS A 64 19.206 -8.376 -7.820 1.00 0.00 H new ATOM 0 HB3 CYS A 64 17.936 -8.551 -9.014 1.00 0.00 H new ATOM 340 N CYS A 65 16.275 -11.694 -7.191 1.00 0.00 N ATOM 341 CA CYS A 65 15.002 -12.354 -7.402 1.00 0.00 C ATOM 342 C CYS A 65 15.138 -13.378 -8.519 1.00 0.00 C ATOM 343 O CYS A 65 14.805 -14.542 -8.299 1.00 0.00 O ATOM 344 CB CYS A 65 13.941 -11.313 -7.747 1.00 0.00 C ATOM 345 SG CYS A 65 13.969 -10.015 -6.484 1.00 0.00 S ATOM 0 H CYS A 65 16.737 -11.945 -6.317 1.00 0.00 H new ATOM 0 HA CYS A 65 14.698 -12.872 -6.493 1.00 0.00 H new ATOM 0 HB2 CYS A 65 14.136 -10.887 -8.731 1.00 0.00 H new ATOM 0 HB3 CYS A 65 12.956 -11.777 -7.790 1.00 0.00 H new ATOM 350 N GLN A 66 15.613 -12.939 -9.676 1.00 0.00 N ATOM 351 CA GLN A 66 15.781 -13.838 -10.805 1.00 0.00 C ATOM 352 C GLN A 66 16.836 -14.900 -10.488 1.00 0.00 C ATOM 353 O GLN A 66 16.572 -16.095 -10.605 1.00 0.00 O ATOM 354 CB GLN A 66 16.148 -13.063 -12.072 1.00 0.00 C ATOM 355 CG GLN A 66 15.433 -11.711 -12.115 1.00 0.00 C ATOM 356 CD GLN A 66 13.972 -11.849 -11.680 1.00 0.00 C ATOM 357 OE1 GLN A 66 13.288 -12.804 -12.009 1.00 0.00 O ATOM 358 NE2 GLN A 66 13.536 -10.845 -10.925 1.00 0.00 N ATOM 0 H GLN A 66 15.887 -11.973 -9.855 1.00 0.00 H new ATOM 0 HA GLN A 66 14.831 -14.341 -10.987 1.00 0.00 H new ATOM 0 HB2 GLN A 66 17.226 -12.909 -12.109 1.00 0.00 H new ATOM 0 HB3 GLN A 66 15.879 -13.649 -12.951 1.00 0.00 H new ATOM 0 HG2 GLN A 66 15.945 -11.004 -11.463 1.00 0.00 H new ATOM 0 HG3 GLN A 66 15.479 -11.303 -13.125 1.00 0.00 H new ATOM 0 HE21 GLN A 66 14.163 -10.076 -10.687 1.00 0.00 H new ATOM 0 HE22 GLN A 66 12.575 -10.844 -10.584 1.00 0.00 H new TER 367 GLN A 66 HETATM 368 CD CD A 101 10.288 -5.893 -4.111 1.00 0.00 CD HETATM 369 CD CD A 102 11.440 -9.469 -6.119 1.00 0.00 CD HETATM 370 CD CD A 103 11.207 -6.005 -7.874 1.00 0.00 CD HETATM 371 CD CD A 104 14.830 -7.799 -7.530 1.00 0.00 CD