USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=8 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 Set 1.1: A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 63 SER OG : rot -52:sc= 0.0321 USER MOD Single : A 37 SER OG : rot 28:sc= 0.233 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot -84:sc= 0.184 USER MOD Single : A 48 LYS NZ :NH3+ -133:sc= -1.97 (180deg=-5.94!) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 66 GLN : amide:sc= -0.0439 X(o=-0.044,f=-0.075) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 37 1.255 -4.879 -2.490 1.00 0.00 N ATOM 2 CA SER A 37 2.271 -4.974 -3.524 1.00 0.00 C ATOM 3 C SER A 37 3.637 -4.588 -2.953 1.00 0.00 C ATOM 4 O SER A 37 3.730 -4.116 -1.820 1.00 0.00 O ATOM 5 CB SER A 37 1.926 -4.083 -4.720 1.00 0.00 C ATOM 6 OG SER A 37 0.549 -4.179 -5.075 1.00 0.00 O ATOM 0 HA SER A 37 2.308 -6.006 -3.872 1.00 0.00 H new ATOM 0 HB2 SER A 37 2.168 -3.047 -4.483 1.00 0.00 H new ATOM 0 HB3 SER A 37 2.542 -4.367 -5.574 1.00 0.00 H new ATOM 0 HG SER A 37 0.021 -4.405 -4.281 1.00 0.00 H new ATOM 12 N CYS A 38 4.664 -4.804 -3.762 1.00 0.00 N ATOM 13 CA CYS A 38 6.021 -4.485 -3.351 1.00 0.00 C ATOM 14 C CYS A 38 6.641 -3.571 -4.410 1.00 0.00 C ATOM 15 O CYS A 38 6.800 -2.368 -4.217 1.00 0.00 O ATOM 16 CB CYS A 38 6.855 -5.748 -3.128 1.00 0.00 C ATOM 17 SG CYS A 38 8.514 -5.455 -2.411 1.00 0.00 S ATOM 0 H CYS A 38 4.584 -5.196 -4.700 1.00 0.00 H new ATOM 0 HA CYS A 38 6.002 -3.967 -2.392 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.303 -6.419 -2.470 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.972 -6.262 -4.082 1.00 0.00 H new ATOM 22 N CYS A 39 6.991 -4.179 -5.545 1.00 0.00 N ATOM 23 CA CYS A 39 7.590 -3.456 -6.650 1.00 0.00 C ATOM 24 C CYS A 39 6.990 -3.942 -7.961 1.00 0.00 C ATOM 25 O CYS A 39 6.715 -5.134 -8.082 1.00 0.00 O ATOM 26 CB CYS A 39 9.102 -3.666 -6.634 1.00 0.00 C ATOM 27 SG CYS A 39 9.440 -5.441 -6.531 1.00 0.00 S ATOM 0 H CYS A 39 6.866 -5.177 -5.716 1.00 0.00 H new ATOM 0 HA CYS A 39 7.386 -2.390 -6.551 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.551 -3.247 -7.535 1.00 0.00 H new ATOM 0 HB3 CYS A 39 9.547 -3.147 -5.785 1.00 0.00 H new ATOM 32 N PRO A 40 6.794 -3.005 -8.928 1.00 0.00 N ATOM 33 CA PRO A 40 6.226 -3.366 -10.216 1.00 0.00 C ATOM 34 C PRO A 40 7.253 -4.096 -11.083 1.00 0.00 C ATOM 35 O PRO A 40 7.062 -4.239 -12.289 1.00 0.00 O ATOM 36 CB PRO A 40 5.762 -2.052 -10.823 1.00 0.00 C ATOM 37 CG PRO A 40 6.501 -0.960 -10.067 1.00 0.00 C ATOM 38 CD PRO A 40 7.107 -1.584 -8.821 1.00 0.00 C ATOM 0 HA PRO A 40 5.394 -4.065 -10.128 1.00 0.00 H new ATOM 0 HB2 PRO A 40 5.989 -2.012 -11.888 1.00 0.00 H new ATOM 0 HB3 PRO A 40 4.683 -1.935 -10.723 1.00 0.00 H new ATOM 0 HG2 PRO A 40 7.280 -0.523 -10.692 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.819 -0.154 -9.797 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.183 -1.418 -8.779 1.00 0.00 H new ATOM 0 HD3 PRO A 40 6.682 -1.152 -7.915 1.00 0.00 H new ATOM 46 N CYS A 41 8.321 -4.537 -10.435 1.00 0.00 N ATOM 47 CA CYS A 41 9.378 -5.249 -11.132 1.00 0.00 C ATOM 48 C CYS A 41 9.387 -6.698 -10.641 1.00 0.00 C ATOM 49 O CYS A 41 10.294 -7.463 -10.966 1.00 0.00 O ATOM 50 CB CYS A 41 10.738 -4.574 -10.939 1.00 0.00 C ATOM 51 SG CYS A 41 11.928 -5.521 -9.922 1.00 0.00 S ATOM 0 H CYS A 41 8.477 -4.415 -9.434 1.00 0.00 H new ATOM 0 HA CYS A 41 9.185 -5.231 -12.205 1.00 0.00 H new ATOM 0 HB2 CYS A 41 11.181 -4.395 -11.919 1.00 0.00 H new ATOM 0 HB3 CYS A 41 10.582 -3.599 -10.477 1.00 0.00 H new ATOM 56 N CYS A 42 8.365 -7.033 -9.867 1.00 0.00 N ATOM 57 CA CYS A 42 8.243 -8.377 -9.328 1.00 0.00 C ATOM 58 C CYS A 42 6.756 -8.724 -9.234 1.00 0.00 C ATOM 59 O CYS A 42 5.906 -7.835 -9.245 1.00 0.00 O ATOM 60 CB CYS A 42 8.947 -8.511 -7.977 1.00 0.00 C ATOM 61 SG CYS A 42 10.760 -8.737 -8.075 1.00 0.00 S ATOM 0 H CYS A 42 7.614 -6.397 -9.600 1.00 0.00 H new ATOM 0 HA CYS A 42 8.739 -9.084 -9.993 1.00 0.00 H new ATOM 0 HB2 CYS A 42 8.738 -7.621 -7.384 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.518 -9.358 -7.442 1.00 0.00 H new ATOM 66 N PRO A 43 6.481 -10.052 -9.141 1.00 0.00 N ATOM 67 CA PRO A 43 5.111 -10.528 -9.045 1.00 0.00 C ATOM 68 C PRO A 43 4.540 -10.276 -7.647 1.00 0.00 C ATOM 69 O PRO A 43 5.284 -9.992 -6.711 1.00 0.00 O ATOM 70 CB PRO A 43 5.181 -12.004 -9.401 1.00 0.00 C ATOM 71 CG PRO A 43 6.637 -12.405 -9.230 1.00 0.00 C ATOM 72 CD PRO A 43 7.462 -11.134 -9.125 1.00 0.00 C ATOM 0 HA PRO A 43 4.435 -10.002 -9.718 1.00 0.00 H new ATOM 0 HB2 PRO A 43 4.535 -12.594 -8.751 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.846 -12.175 -10.424 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.762 -13.016 -8.336 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.969 -13.007 -10.076 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.052 -11.120 -8.209 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.162 -11.046 -9.956 1.00 0.00 H new ATOM 80 N SER A 44 3.224 -10.391 -7.552 1.00 0.00 N ATOM 81 CA SER A 44 2.544 -10.179 -6.285 1.00 0.00 C ATOM 82 C SER A 44 2.890 -11.307 -5.311 1.00 0.00 C ATOM 83 O SER A 44 2.007 -12.036 -4.861 1.00 0.00 O ATOM 84 CB SER A 44 1.030 -10.093 -6.480 1.00 0.00 C ATOM 85 OG SER A 44 0.682 -9.297 -7.610 1.00 0.00 O ATOM 0 H SER A 44 2.610 -10.628 -8.331 1.00 0.00 H new ATOM 0 HA SER A 44 2.884 -9.231 -5.869 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.623 -11.096 -6.604 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.572 -9.672 -5.585 1.00 0.00 H new ATOM 0 HG SER A 44 -0.293 -9.268 -7.702 1.00 0.00 H new ATOM 91 N GLY A 45 4.177 -11.416 -5.014 1.00 0.00 N ATOM 92 CA GLY A 45 4.649 -12.443 -4.102 1.00 0.00 C ATOM 93 C GLY A 45 6.172 -12.391 -3.959 1.00 0.00 C ATOM 94 O GLY A 45 6.693 -11.723 -3.067 1.00 0.00 O ATOM 0 H GLY A 45 4.907 -10.810 -5.389 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.184 -12.309 -3.125 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.348 -13.425 -4.467 1.00 0.00 H new ATOM 98 N CYS A 46 6.843 -13.105 -4.850 1.00 0.00 N ATOM 99 CA CYS A 46 8.295 -13.148 -4.835 1.00 0.00 C ATOM 100 C CYS A 46 8.754 -13.377 -3.394 1.00 0.00 C ATOM 101 O CYS A 46 8.818 -12.438 -2.602 1.00 0.00 O ATOM 102 CB CYS A 46 8.906 -11.879 -5.434 1.00 0.00 C ATOM 103 SG CYS A 46 10.706 -11.967 -5.746 1.00 0.00 S ATOM 0 H CYS A 46 6.408 -13.659 -5.588 1.00 0.00 H new ATOM 0 HA CYS A 46 8.643 -13.970 -5.461 1.00 0.00 H new ATOM 0 HB2 CYS A 46 8.399 -11.657 -6.373 1.00 0.00 H new ATOM 0 HB3 CYS A 46 8.709 -11.045 -4.761 1.00 0.00 H new ATOM 108 N THR A 47 9.060 -14.632 -3.096 1.00 0.00 N ATOM 109 CA THR A 47 9.511 -14.996 -1.764 1.00 0.00 C ATOM 110 C THR A 47 10.738 -14.172 -1.372 1.00 0.00 C ATOM 111 O THR A 47 11.034 -14.017 -0.188 1.00 0.00 O ATOM 112 CB THR A 47 9.761 -16.505 -1.746 1.00 0.00 C ATOM 113 OG1 THR A 47 9.550 -16.908 -3.096 1.00 0.00 O ATOM 114 CG2 THR A 47 8.693 -17.267 -0.959 1.00 0.00 C ATOM 0 H THR A 47 9.004 -15.409 -3.755 1.00 0.00 H new ATOM 0 HA THR A 47 8.753 -14.768 -1.014 1.00 0.00 H new ATOM 0 HB THR A 47 10.742 -16.705 -1.314 1.00 0.00 H new ATOM 0 HG1 THR A 47 8.593 -17.056 -3.247 1.00 0.00 H new ATOM 0 HG21 THR A 47 8.918 -18.333 -0.978 1.00 0.00 H new ATOM 0 HG22 THR A 47 8.682 -16.917 0.073 1.00 0.00 H new ATOM 0 HG23 THR A 47 7.716 -17.095 -1.411 1.00 0.00 H new ATOM 122 N LYS A 48 11.419 -13.664 -2.388 1.00 0.00 N ATOM 123 CA LYS A 48 12.608 -12.858 -2.165 1.00 0.00 C ATOM 124 C LYS A 48 12.200 -11.506 -1.577 1.00 0.00 C ATOM 125 O LYS A 48 12.823 -10.981 -0.659 1.00 0.00 O ATOM 126 CB LYS A 48 13.430 -12.748 -3.451 1.00 0.00 C ATOM 127 CG LYS A 48 14.663 -13.654 -3.392 1.00 0.00 C ATOM 128 CD LYS A 48 15.905 -12.920 -3.901 1.00 0.00 C ATOM 129 CE LYS A 48 16.923 -13.904 -4.482 1.00 0.00 C ATOM 130 NZ LYS A 48 16.364 -14.589 -5.668 1.00 0.00 N ATOM 0 H LYS A 48 11.170 -13.795 -3.369 1.00 0.00 H new ATOM 0 HA LYS A 48 13.262 -13.337 -1.437 1.00 0.00 H new ATOM 0 HB2 LYS A 48 12.813 -13.023 -4.306 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.741 -11.714 -3.601 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.827 -13.986 -2.367 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.492 -14.547 -3.993 1.00 0.00 H new ATOM 0 HD2 LYS A 48 15.617 -12.196 -4.663 1.00 0.00 H new ATOM 0 HD3 LYS A 48 16.361 -12.359 -3.085 1.00 0.00 H new ATOM 0 HE2 LYS A 48 17.834 -13.373 -4.757 1.00 0.00 H new ATOM 0 HE3 LYS A 48 17.199 -14.640 -3.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 16.542 -15.611 -5.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 15.339 -14.419 -5.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 16.817 -14.219 -6.528 1.00 0.00 H new ATOM 144 N CYS A 49 11.124 -10.950 -2.139 1.00 0.00 N ATOM 145 CA CYS A 49 10.604 -9.670 -1.698 1.00 0.00 C ATOM 146 C CYS A 49 9.611 -9.886 -0.566 1.00 0.00 C ATOM 147 O CYS A 49 9.156 -8.903 0.018 1.00 0.00 O ATOM 148 CB CYS A 49 9.939 -8.961 -2.875 1.00 0.00 C ATOM 149 SG CYS A 49 11.226 -8.218 -3.908 1.00 0.00 S ATOM 0 H CYS A 49 10.599 -11.375 -2.904 1.00 0.00 H new ATOM 0 HA CYS A 49 11.418 -9.046 -1.329 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.349 -9.668 -3.457 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.253 -8.194 -2.515 1.00 0.00 H new ATOM 154 N ALA A 50 9.298 -11.141 -0.279 1.00 0.00 N ATOM 155 CA ALA A 50 8.360 -11.453 0.785 1.00 0.00 C ATOM 156 C ALA A 50 8.910 -10.932 2.114 1.00 0.00 C ATOM 157 O ALA A 50 8.146 -10.559 3.003 1.00 0.00 O ATOM 158 CB ALA A 50 8.102 -12.961 0.811 1.00 0.00 C ATOM 0 H ALA A 50 9.678 -11.953 -0.765 1.00 0.00 H new ATOM 0 HA ALA A 50 7.403 -10.961 0.610 1.00 0.00 H new ATOM 0 HB1 ALA A 50 7.398 -13.196 1.609 1.00 0.00 H new ATOM 0 HB2 ALA A 50 7.684 -13.275 -0.145 1.00 0.00 H new ATOM 0 HB3 ALA A 50 9.040 -13.488 0.988 1.00 0.00 H new ATOM 164 N SER A 51 10.231 -10.924 2.209 1.00 0.00 N ATOM 165 CA SER A 51 10.892 -10.455 3.415 1.00 0.00 C ATOM 166 C SER A 51 11.098 -8.940 3.343 1.00 0.00 C ATOM 167 O SER A 51 11.629 -8.338 4.274 1.00 0.00 O ATOM 168 CB SER A 51 12.233 -11.163 3.620 1.00 0.00 C ATOM 169 OG SER A 51 12.379 -11.657 4.949 1.00 0.00 O ATOM 0 H SER A 51 10.862 -11.235 1.470 1.00 0.00 H new ATOM 0 HA SER A 51 10.254 -10.689 4.267 1.00 0.00 H new ATOM 0 HB2 SER A 51 12.318 -11.990 2.915 1.00 0.00 H new ATOM 0 HB3 SER A 51 13.046 -10.471 3.399 1.00 0.00 H new ATOM 0 HG SER A 51 13.247 -12.103 5.039 1.00 0.00 H new ATOM 175 N GLY A 52 10.668 -8.369 2.228 1.00 0.00 N ATOM 176 CA GLY A 52 10.798 -6.937 2.022 1.00 0.00 C ATOM 177 C GLY A 52 10.947 -6.607 0.536 1.00 0.00 C ATOM 178 O GLY A 52 9.954 -6.501 -0.182 1.00 0.00 O ATOM 0 H GLY A 52 10.229 -8.872 1.457 1.00 0.00 H new ATOM 0 HA2 GLY A 52 9.923 -6.427 2.425 1.00 0.00 H new ATOM 0 HA3 GLY A 52 11.664 -6.565 2.569 1.00 0.00 H new ATOM 182 N CYS A 53 12.195 -6.454 0.118 1.00 0.00 N ATOM 183 CA CYS A 53 12.487 -6.139 -1.270 1.00 0.00 C ATOM 184 C CYS A 53 14.005 -6.166 -1.461 1.00 0.00 C ATOM 185 O CYS A 53 14.714 -5.305 -0.944 1.00 0.00 O ATOM 186 CB CYS A 53 11.884 -4.794 -1.684 1.00 0.00 C ATOM 187 SG CYS A 53 12.097 -4.368 -3.450 1.00 0.00 S ATOM 0 H CYS A 53 13.016 -6.542 0.717 1.00 0.00 H new ATOM 0 HA CYS A 53 12.027 -6.885 -1.918 1.00 0.00 H new ATOM 0 HB2 CYS A 53 10.819 -4.803 -1.453 1.00 0.00 H new ATOM 0 HB3 CYS A 53 12.335 -4.008 -1.078 1.00 0.00 H new ATOM 192 N VAL A 54 14.456 -7.165 -2.205 1.00 0.00 N ATOM 193 CA VAL A 54 15.877 -7.317 -2.470 1.00 0.00 C ATOM 194 C VAL A 54 16.255 -6.478 -3.693 1.00 0.00 C ATOM 195 O VAL A 54 17.409 -6.418 -4.109 1.00 0.00 O ATOM 196 CB VAL A 54 16.224 -8.798 -2.630 1.00 0.00 C ATOM 197 CG1 VAL A 54 15.348 -9.667 -1.726 1.00 0.00 C ATOM 198 CG2 VAL A 54 16.107 -9.235 -4.092 1.00 0.00 C ATOM 0 H VAL A 54 13.863 -7.877 -2.632 1.00 0.00 H new ATOM 0 HA VAL A 54 16.464 -6.949 -1.629 1.00 0.00 H new ATOM 0 HB VAL A 54 17.261 -8.934 -2.323 1.00 0.00 H new ATOM 0 HG11 VAL A 54 15.615 -10.715 -1.859 1.00 0.00 H new ATOM 0 HG12 VAL A 54 15.504 -9.382 -0.685 1.00 0.00 H new ATOM 0 HG13 VAL A 54 14.300 -9.524 -1.988 1.00 0.00 H new ATOM 0 HG21 VAL A 54 16.359 -10.292 -4.177 1.00 0.00 H new ATOM 0 HG22 VAL A 54 15.086 -9.077 -4.438 1.00 0.00 H new ATOM 0 HG23 VAL A 54 16.793 -8.648 -4.703 1.00 0.00 H new ATOM 208 N CYS A 55 15.240 -5.826 -4.265 1.00 0.00 N ATOM 209 CA CYS A 55 15.428 -4.986 -5.431 1.00 0.00 C ATOM 210 C CYS A 55 16.043 -3.659 -5.010 1.00 0.00 C ATOM 211 O CYS A 55 16.447 -2.890 -5.881 1.00 0.00 O ATOM 212 CB CYS A 55 14.085 -4.766 -6.121 1.00 0.00 C ATOM 213 SG CYS A 55 13.203 -6.346 -6.190 1.00 0.00 S ATOM 0 H CYS A 55 14.277 -5.870 -3.931 1.00 0.00 H new ATOM 0 HA CYS A 55 16.104 -5.473 -6.133 1.00 0.00 H new ATOM 0 HB2 CYS A 55 13.496 -4.028 -5.576 1.00 0.00 H new ATOM 0 HB3 CYS A 55 14.236 -4.373 -7.126 1.00 0.00 H new ATOM 218 N LYS A 56 16.102 -3.416 -3.710 1.00 0.00 N ATOM 219 CA LYS A 56 16.670 -2.177 -3.204 1.00 0.00 C ATOM 220 C LYS A 56 18.134 -2.079 -3.637 1.00 0.00 C ATOM 221 O LYS A 56 18.671 -0.981 -3.775 1.00 0.00 O ATOM 222 CB LYS A 56 16.468 -2.073 -1.692 1.00 0.00 C ATOM 223 CG LYS A 56 15.919 -0.699 -1.304 1.00 0.00 C ATOM 224 CD LYS A 56 14.441 -0.787 -0.919 1.00 0.00 C ATOM 225 CE LYS A 56 14.251 -0.567 0.583 1.00 0.00 C ATOM 226 NZ LYS A 56 12.834 -0.765 0.961 1.00 0.00 N ATOM 0 H LYS A 56 15.766 -4.056 -2.990 1.00 0.00 H new ATOM 0 HA LYS A 56 16.152 -1.318 -3.631 1.00 0.00 H new ATOM 0 HB2 LYS A 56 15.780 -2.850 -1.359 1.00 0.00 H new ATOM 0 HB3 LYS A 56 17.416 -2.247 -1.182 1.00 0.00 H new ATOM 0 HG2 LYS A 56 16.493 -0.297 -0.469 1.00 0.00 H new ATOM 0 HG3 LYS A 56 16.041 -0.006 -2.137 1.00 0.00 H new ATOM 0 HD2 LYS A 56 13.872 -0.041 -1.474 1.00 0.00 H new ATOM 0 HD3 LYS A 56 14.046 -1.763 -1.200 1.00 0.00 H new ATOM 0 HE2 LYS A 56 14.882 -1.259 1.141 1.00 0.00 H new ATOM 0 HE3 LYS A 56 14.568 0.441 0.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 12.723 -0.612 1.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 12.239 -0.088 0.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 12.543 -1.735 0.723 1.00 0.00 H new ATOM 240 N GLY A 57 18.738 -3.241 -3.839 1.00 0.00 N ATOM 241 CA GLY A 57 20.128 -3.299 -4.254 1.00 0.00 C ATOM 242 C GLY A 57 20.279 -2.908 -5.725 1.00 0.00 C ATOM 243 O GLY A 57 20.498 -1.739 -6.041 1.00 0.00 O ATOM 0 H GLY A 57 18.289 -4.150 -3.723 1.00 0.00 H new ATOM 0 HA2 GLY A 57 20.724 -2.630 -3.633 1.00 0.00 H new ATOM 0 HA3 GLY A 57 20.515 -4.306 -4.100 1.00 0.00 H new ATOM 247 N LYS A 58 20.155 -3.907 -6.586 1.00 0.00 N ATOM 248 CA LYS A 58 20.275 -3.682 -8.016 1.00 0.00 C ATOM 249 C LYS A 58 18.892 -3.784 -8.662 1.00 0.00 C ATOM 250 O LYS A 58 17.893 -3.973 -7.970 1.00 0.00 O ATOM 251 CB LYS A 58 21.309 -4.633 -8.624 1.00 0.00 C ATOM 252 CG LYS A 58 20.846 -6.087 -8.516 1.00 0.00 C ATOM 253 CD LYS A 58 22.008 -7.004 -8.127 1.00 0.00 C ATOM 254 CE LYS A 58 23.078 -7.027 -9.219 1.00 0.00 C ATOM 255 NZ LYS A 58 24.391 -7.406 -8.650 1.00 0.00 N ATOM 0 H LYS A 58 19.973 -4.875 -6.320 1.00 0.00 H new ATOM 0 HA LYS A 58 20.646 -2.676 -8.213 1.00 0.00 H new ATOM 0 HB2 LYS A 58 21.473 -4.377 -9.671 1.00 0.00 H new ATOM 0 HB3 LYS A 58 22.264 -4.513 -8.113 1.00 0.00 H new ATOM 0 HG2 LYS A 58 20.052 -6.165 -7.774 1.00 0.00 H new ATOM 0 HG3 LYS A 58 20.426 -6.410 -9.468 1.00 0.00 H new ATOM 0 HD2 LYS A 58 22.447 -6.662 -7.190 1.00 0.00 H new ATOM 0 HD3 LYS A 58 21.637 -8.014 -7.955 1.00 0.00 H new ATOM 0 HE2 LYS A 58 22.795 -7.734 -9.999 1.00 0.00 H new ATOM 0 HE3 LYS A 58 23.148 -6.046 -9.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 25.106 -7.417 -9.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 24.666 -6.716 -7.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 24.324 -8.352 -8.223 1.00 0.00 H new ATOM 269 N THR A 59 18.879 -3.654 -9.981 1.00 0.00 N ATOM 270 CA THR A 59 17.634 -3.729 -10.727 1.00 0.00 C ATOM 271 C THR A 59 16.819 -4.946 -10.283 1.00 0.00 C ATOM 272 O THR A 59 16.076 -4.877 -9.306 1.00 0.00 O ATOM 273 CB THR A 59 17.977 -3.738 -12.218 1.00 0.00 C ATOM 274 OG1 THR A 59 18.006 -2.360 -12.576 1.00 0.00 O ATOM 275 CG2 THR A 59 16.851 -4.322 -13.074 1.00 0.00 C ATOM 0 H THR A 59 19.710 -3.497 -10.552 1.00 0.00 H new ATOM 0 HA THR A 59 17.001 -2.864 -10.529 1.00 0.00 H new ATOM 0 HB THR A 59 18.889 -4.313 -12.377 1.00 0.00 H new ATOM 0 HG1 THR A 59 18.223 -2.274 -13.528 1.00 0.00 H new ATOM 0 HG21 THR A 59 17.145 -4.305 -14.123 1.00 0.00 H new ATOM 0 HG22 THR A 59 16.657 -5.350 -12.768 1.00 0.00 H new ATOM 0 HG23 THR A 59 15.947 -3.727 -12.941 1.00 0.00 H new ATOM 283 N CYS A 60 16.985 -6.031 -11.024 1.00 0.00 N ATOM 284 CA CYS A 60 16.274 -7.261 -10.720 1.00 0.00 C ATOM 285 C CYS A 60 16.687 -8.321 -11.744 1.00 0.00 C ATOM 286 O CYS A 60 15.986 -8.544 -12.729 1.00 0.00 O ATOM 287 CB CYS A 60 14.760 -7.049 -10.698 1.00 0.00 C ATOM 288 SG CYS A 60 13.813 -8.355 -9.834 1.00 0.00 S ATOM 0 H CYS A 60 17.602 -6.084 -11.835 1.00 0.00 H new ATOM 0 HA CYS A 60 16.542 -7.600 -9.719 1.00 0.00 H new ATOM 0 HB2 CYS A 60 14.549 -6.092 -10.222 1.00 0.00 H new ATOM 0 HB3 CYS A 60 14.402 -6.980 -11.725 1.00 0.00 H new ATOM 293 N ASP A 61 17.824 -8.946 -11.475 1.00 0.00 N ATOM 294 CA ASP A 61 18.338 -9.977 -12.360 1.00 0.00 C ATOM 295 C ASP A 61 18.594 -11.253 -11.555 1.00 0.00 C ATOM 296 O ASP A 61 18.151 -11.371 -10.414 1.00 0.00 O ATOM 297 CB ASP A 61 19.662 -9.547 -12.996 1.00 0.00 C ATOM 298 CG ASP A 61 20.806 -9.308 -12.009 1.00 0.00 C ATOM 299 OD1 ASP A 61 20.584 -8.522 -11.063 1.00 0.00 O ATOM 300 OD2 ASP A 61 21.877 -9.916 -12.223 1.00 0.00 O ATOM 0 H ASP A 61 18.403 -8.758 -10.657 1.00 0.00 H new ATOM 0 HA ASP A 61 17.599 -10.148 -13.143 1.00 0.00 H new ATOM 0 HB2 ASP A 61 19.971 -10.312 -13.708 1.00 0.00 H new ATOM 0 HB3 ASP A 61 19.495 -8.632 -13.564 1.00 0.00 H new ATOM 305 N THR A 62 19.307 -12.178 -12.183 1.00 0.00 N ATOM 306 CA THR A 62 19.626 -13.441 -11.540 1.00 0.00 C ATOM 307 C THR A 62 20.369 -13.197 -10.225 1.00 0.00 C ATOM 308 O THR A 62 20.499 -14.103 -9.403 1.00 0.00 O ATOM 309 CB THR A 62 20.416 -14.292 -12.536 1.00 0.00 C ATOM 310 OG1 THR A 62 19.509 -15.328 -12.904 1.00 0.00 O ATOM 311 CG2 THR A 62 21.581 -15.034 -11.877 1.00 0.00 C ATOM 0 H THR A 62 19.672 -12.077 -13.130 1.00 0.00 H new ATOM 0 HA THR A 62 18.722 -13.987 -11.269 1.00 0.00 H new ATOM 0 HB THR A 62 20.796 -13.656 -13.335 1.00 0.00 H new ATOM 0 HG1 THR A 62 19.940 -15.926 -13.550 1.00 0.00 H new ATOM 0 HG21 THR A 62 22.108 -15.623 -12.627 1.00 0.00 H new ATOM 0 HG22 THR A 62 22.267 -14.313 -11.433 1.00 0.00 H new ATOM 0 HG23 THR A 62 21.198 -15.696 -11.100 1.00 0.00 H new ATOM 319 N SER A 63 20.839 -11.968 -10.067 1.00 0.00 N ATOM 320 CA SER A 63 21.566 -11.594 -8.866 1.00 0.00 C ATOM 321 C SER A 63 20.676 -10.738 -7.961 1.00 0.00 C ATOM 322 O SER A 63 21.175 -10.011 -7.103 1.00 0.00 O ATOM 323 CB SER A 63 22.851 -10.839 -9.213 1.00 0.00 C ATOM 324 OG SER A 63 23.806 -10.899 -8.157 1.00 0.00 O ATOM 0 H SER A 63 20.730 -11.219 -10.751 1.00 0.00 H new ATOM 0 HA SER A 63 21.843 -12.505 -8.336 1.00 0.00 H new ATOM 0 HB2 SER A 63 23.286 -11.260 -10.119 1.00 0.00 H new ATOM 0 HB3 SER A 63 22.613 -9.797 -9.428 1.00 0.00 H new ATOM 0 HG SER A 63 23.385 -10.616 -7.319 1.00 0.00 H new ATOM 330 N CYS A 64 19.375 -10.853 -8.184 1.00 0.00 N ATOM 331 CA CYS A 64 18.412 -10.099 -7.400 1.00 0.00 C ATOM 332 C CYS A 64 17.318 -11.059 -6.930 1.00 0.00 C ATOM 333 O CYS A 64 17.305 -11.525 -5.794 1.00 0.00 O ATOM 334 CB CYS A 64 17.838 -8.921 -8.189 1.00 0.00 C ATOM 335 SG CYS A 64 16.961 -7.674 -7.178 1.00 0.00 S ATOM 0 H CYS A 64 18.965 -11.457 -8.897 1.00 0.00 H new ATOM 0 HA CYS A 64 18.908 -9.663 -6.533 1.00 0.00 H new ATOM 0 HB2 CYS A 64 18.651 -8.429 -8.723 1.00 0.00 H new ATOM 0 HB3 CYS A 64 17.150 -9.307 -8.942 1.00 0.00 H new ATOM 340 N CYS A 65 16.389 -11.347 -7.845 1.00 0.00 N ATOM 341 CA CYS A 65 15.285 -12.243 -7.563 1.00 0.00 C ATOM 342 C CYS A 65 15.272 -13.373 -8.581 1.00 0.00 C ATOM 343 O CYS A 65 14.756 -14.445 -8.269 1.00 0.00 O ATOM 344 CB CYS A 65 13.975 -11.461 -7.603 1.00 0.00 C ATOM 345 SG CYS A 65 14.053 -10.133 -6.377 1.00 0.00 S ATOM 0 H CYS A 65 16.388 -10.965 -8.791 1.00 0.00 H new ATOM 0 HA CYS A 65 15.403 -12.676 -6.569 1.00 0.00 H new ATOM 0 HB2 CYS A 65 13.812 -11.047 -8.598 1.00 0.00 H new ATOM 0 HB3 CYS A 65 13.134 -12.122 -7.391 1.00 0.00 H new ATOM 350 N GLN A 66 15.829 -13.122 -9.757 1.00 0.00 N ATOM 351 CA GLN A 66 15.867 -14.134 -10.799 1.00 0.00 C ATOM 352 C GLN A 66 16.911 -15.201 -10.463 1.00 0.00 C ATOM 353 O GLN A 66 16.564 -16.304 -10.042 1.00 0.00 O ATOM 354 CB GLN A 66 16.145 -13.505 -12.165 1.00 0.00 C ATOM 355 CG GLN A 66 15.332 -12.223 -12.354 1.00 0.00 C ATOM 356 CD GLN A 66 13.841 -12.482 -12.129 1.00 0.00 C ATOM 357 OE1 GLN A 66 13.264 -13.428 -12.639 1.00 0.00 O ATOM 358 NE2 GLN A 66 13.251 -11.590 -11.338 1.00 0.00 N ATOM 0 H GLN A 66 16.258 -12.232 -10.011 1.00 0.00 H new ATOM 0 HA GLN A 66 14.889 -14.613 -10.850 1.00 0.00 H new ATOM 0 HB2 GLN A 66 17.208 -13.283 -12.257 1.00 0.00 H new ATOM 0 HB3 GLN A 66 15.898 -14.216 -12.954 1.00 0.00 H new ATOM 0 HG2 GLN A 66 15.682 -11.460 -11.658 1.00 0.00 H new ATOM 0 HG3 GLN A 66 15.489 -11.833 -13.360 1.00 0.00 H new ATOM 0 HE21 GLN A 66 13.793 -10.821 -10.943 1.00 0.00 H new ATOM 0 HE22 GLN A 66 12.257 -11.675 -11.126 1.00 0.00 H new TER 367 GLN A 66 HETATM 368 CD CD A 101 10.219 -6.041 -4.125 1.00 0.00 CD HETATM 369 CD CD A 102 11.503 -9.606 -6.087 1.00 0.00 CD HETATM 370 CD CD A 103 11.224 -6.167 -7.864 1.00 0.00 CD HETATM 371 CD CD A 104 14.702 -7.905 -7.545 1.00 0.00 CD