USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 224 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 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 129:sc= 0.0161 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 152:sc= -0.109 (180deg=-0.585) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot -55:sc= 0.206 USER MOD Single : A 68 GLN : amide:sc= -0.798 X(o=-0.8,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 -13.823 9.908 12.226 1.00 41.14 N ATOM 2 CA LYS A 32 -12.896 10.762 11.493 1.00 13.20 C ATOM 3 C LYS A 32 -12.387 10.061 10.238 1.00 25.31 C ATOM 4 O LYS A 32 -12.418 10.626 9.144 1.00 75.12 O ATOM 5 CB LYS A 32 -11.717 11.155 12.385 1.00 14.11 C ATOM 6 CG LYS A 32 -11.966 12.408 13.206 1.00 65.13 C ATOM 7 CD LYS A 32 -12.915 12.137 14.362 1.00 73.45 C ATOM 8 CE LYS A 32 -13.072 13.360 15.252 1.00 42.43 C ATOM 9 NZ LYS A 32 -11.900 13.545 16.152 1.00 10.53 N ATOM 0 HA LYS A 32 -13.431 11.663 11.193 1.00 13.20 H new ATOM 0 HB2 LYS A 32 -11.491 10.329 13.059 1.00 14.11 H new ATOM 0 HB3 LYS A 32 -10.836 11.308 11.762 1.00 14.11 H new ATOM 0 HG2 LYS A 32 -11.019 12.785 13.592 1.00 65.13 H new ATOM 0 HG3 LYS A 32 -12.383 13.186 12.567 1.00 65.13 H new ATOM 0 HD2 LYS A 32 -13.889 11.841 13.973 1.00 73.45 H new ATOM 0 HD3 LYS A 32 -12.541 11.301 14.953 1.00 73.45 H new ATOM 0 HE2 LYS A 32 -13.197 14.247 14.631 1.00 42.43 H new ATOM 0 HE3 LYS A 32 -13.977 13.260 15.851 1.00 42.43 H new ATOM 0 HZ1 LYS A 32 -12.045 14.389 16.742 1.00 10.53 H new ATOM 0 HZ2 LYS A 32 -11.796 12.709 16.762 1.00 10.53 H new ATOM 0 HZ3 LYS A 32 -11.039 13.666 15.581 1.00 10.53 H new ATOM 23 N SER A 33 -11.919 8.828 10.403 1.00 5.45 N ATOM 24 CA SER A 33 -11.401 8.051 9.282 1.00 65.35 C ATOM 25 C SER A 33 -10.992 6.652 9.735 1.00 12.02 C ATOM 26 O SER A 33 -11.207 6.271 10.887 1.00 10.32 O ATOM 27 CB SER A 33 -10.205 8.764 8.649 1.00 63.32 C ATOM 28 OG SER A 33 -9.206 9.040 9.616 1.00 51.21 O ATOM 0 H SER A 33 -11.888 8.346 11.301 1.00 5.45 H new ATOM 0 HA SER A 33 -12.193 7.957 8.539 1.00 65.35 H new ATOM 0 HB2 SER A 33 -9.787 8.145 7.856 1.00 63.32 H new ATOM 0 HB3 SER A 33 -10.535 9.694 8.187 1.00 63.32 H new ATOM 0 HG SER A 33 -8.340 8.714 9.294 1.00 51.21 H new ATOM 34 N CYS A 34 -10.400 5.890 8.821 1.00 31.21 N ATOM 35 CA CYS A 34 -9.961 4.534 9.122 1.00 75.15 C ATOM 36 C CYS A 34 -8.440 4.430 9.069 1.00 52.22 C ATOM 37 O CYS A 34 -7.856 3.454 9.540 1.00 1.34 O ATOM 38 CB CYS A 34 -10.587 3.542 8.141 1.00 12.13 C ATOM 39 SG CYS A 34 -9.779 3.504 6.508 1.00 13.54 S ATOM 0 H CYS A 34 -10.213 6.190 7.864 1.00 31.21 H new ATOM 0 HA CYS A 34 -10.289 4.289 10.132 1.00 75.15 H new ATOM 0 HB2 CYS A 34 -10.550 2.544 8.577 1.00 12.13 H new ATOM 0 HB3 CYS A 34 -11.639 3.793 8.008 1.00 12.13 H new ATOM 44 N CYS A 35 -7.804 5.444 8.491 1.00 22.34 N ATOM 45 CA CYS A 35 -6.350 5.468 8.373 1.00 20.21 C ATOM 46 C CYS A 35 -5.827 6.901 8.395 1.00 23.23 C ATOM 47 O CYS A 35 -6.553 7.843 8.080 1.00 14.14 O ATOM 48 CB CYS A 35 -5.910 4.773 7.084 1.00 2.14 C ATOM 49 SG CYS A 35 -5.251 3.093 7.332 1.00 3.45 S ATOM 0 H CYS A 35 -8.272 6.260 8.097 1.00 22.34 H new ATOM 0 HA CYS A 35 -5.932 4.934 9.226 1.00 20.21 H new ATOM 0 HB2 CYS A 35 -6.760 4.721 6.403 1.00 2.14 H new ATOM 0 HB3 CYS A 35 -5.148 5.382 6.597 1.00 2.14 H new ATOM 54 N SER A 36 -4.561 7.057 8.770 1.00 12.42 N ATOM 55 CA SER A 36 -3.941 8.374 8.838 1.00 0.14 C ATOM 56 C SER A 36 -3.125 8.656 7.579 1.00 33.53 C ATOM 57 O SER A 36 -2.516 9.717 7.444 1.00 62.21 O ATOM 58 CB SER A 36 -3.046 8.477 10.074 1.00 35.31 C ATOM 59 OG SER A 36 -3.791 8.872 11.212 1.00 4.11 O ATOM 0 H SER A 36 -3.945 6.287 9.031 1.00 12.42 H new ATOM 0 HA SER A 36 -4.734 9.118 8.910 1.00 0.14 H new ATOM 0 HB2 SER A 36 -2.570 7.515 10.263 1.00 35.31 H new ATOM 0 HB3 SER A 36 -2.248 9.197 9.890 1.00 35.31 H new ATOM 0 HG SER A 36 -3.196 8.929 11.989 1.00 4.11 H new ATOM 65 N CYS A 37 -3.117 7.696 6.661 1.00 13.51 N ATOM 66 CA CYS A 37 -2.376 7.837 5.412 1.00 53.44 C ATOM 67 C CYS A 37 -3.267 7.524 4.213 1.00 45.24 C ATOM 68 O CYS A 37 -2.812 7.539 3.068 1.00 4.31 O ATOM 69 CB CYS A 37 -1.157 6.914 5.412 1.00 70.24 C ATOM 70 SG CYS A 37 -1.354 5.421 6.437 1.00 32.14 S ATOM 0 H CYS A 37 -3.615 6.811 6.758 1.00 13.51 H new ATOM 0 HA CYS A 37 -2.040 8.871 5.332 1.00 53.44 H new ATOM 0 HB2 CYS A 37 -0.943 6.612 4.387 1.00 70.24 H new ATOM 0 HB3 CYS A 37 -0.291 7.473 5.767 1.00 70.24 H new ATOM 75 N CYS A 38 -4.536 7.240 4.484 1.00 33.42 N ATOM 76 CA CYS A 38 -5.491 6.923 3.429 1.00 14.22 C ATOM 77 C CYS A 38 -6.764 7.750 3.581 1.00 13.55 C ATOM 78 O CYS A 38 -7.119 8.196 4.672 1.00 53.12 O ATOM 79 CB CYS A 38 -5.833 5.432 3.453 1.00 43.04 C ATOM 80 SG CYS A 38 -4.418 4.339 3.100 1.00 0.22 S ATOM 0 H CYS A 38 -4.927 7.223 5.426 1.00 33.42 H new ATOM 0 HA CYS A 38 -5.031 7.168 2.472 1.00 14.22 H new ATOM 0 HB2 CYS A 38 -6.239 5.179 4.433 1.00 43.04 H new ATOM 0 HB3 CYS A 38 -6.619 5.239 2.723 1.00 43.04 H new ATOM 85 N PRO A 39 -7.470 7.961 2.460 1.00 42.41 N ATOM 86 CA PRO A 39 -8.714 8.736 2.442 1.00 30.14 C ATOM 87 C PRO A 39 -9.858 8.010 3.142 1.00 2.44 C ATOM 88 O PRO A 39 -9.687 6.897 3.641 1.00 63.25 O ATOM 89 CB PRO A 39 -9.015 8.890 0.949 1.00 21.02 C ATOM 90 CG PRO A 39 -8.338 7.731 0.305 1.00 62.11 C ATOM 91 CD PRO A 39 -7.107 7.460 1.124 1.00 71.40 C ATOM 0 HA PRO A 39 -8.611 9.684 2.970 1.00 30.14 H new ATOM 0 HB2 PRO A 39 -10.088 8.878 0.758 1.00 21.02 H new ATOM 0 HB3 PRO A 39 -8.633 9.836 0.564 1.00 21.02 H new ATOM 0 HG2 PRO A 39 -8.992 6.859 0.285 1.00 62.11 H new ATOM 0 HG3 PRO A 39 -8.076 7.957 -0.729 1.00 62.11 H new ATOM 0 HD2 PRO A 39 -6.864 6.398 1.145 1.00 71.40 H new ATOM 0 HD3 PRO A 39 -6.236 7.978 0.723 1.00 71.40 H new ATOM 99 N ALA A 40 -11.024 8.646 3.176 1.00 54.34 N ATOM 100 CA ALA A 40 -12.197 8.059 3.812 1.00 33.41 C ATOM 101 C ALA A 40 -13.059 7.317 2.797 1.00 62.21 C ATOM 102 O ALA A 40 -14.251 7.105 3.020 1.00 14.24 O ATOM 103 CB ALA A 40 -13.011 9.137 4.513 1.00 4.01 C ATOM 0 H ALA A 40 -11.182 9.568 2.770 1.00 54.34 H new ATOM 0 HA ALA A 40 -11.855 7.337 4.554 1.00 33.41 H new ATOM 0 HB1 ALA A 40 -13.884 8.685 4.984 1.00 4.01 H new ATOM 0 HB2 ALA A 40 -12.397 9.619 5.274 1.00 4.01 H new ATOM 0 HB3 ALA A 40 -13.335 9.880 3.784 1.00 4.01 H new ATOM 109 N GLU A 41 -12.450 6.927 1.682 1.00 10.05 N ATOM 110 CA GLU A 41 -13.164 6.209 0.633 1.00 20.41 C ATOM 111 C GLU A 41 -12.225 5.276 -0.125 1.00 72.31 C ATOM 112 O GLU A 41 -12.498 4.890 -1.262 1.00 71.12 O ATOM 113 CB GLU A 41 -13.813 7.197 -0.340 1.00 43.24 C ATOM 114 CG GLU A 41 -12.813 8.069 -1.079 1.00 24.34 C ATOM 115 CD GLU A 41 -13.388 9.417 -1.467 1.00 63.52 C ATOM 116 OE1 GLU A 41 -14.371 9.443 -2.238 1.00 24.14 O ATOM 117 OE2 GLU A 41 -12.857 10.446 -1.001 1.00 44.45 O ATOM 0 H GLU A 41 -11.464 7.096 1.482 1.00 10.05 H new ATOM 0 HA GLU A 41 -13.942 5.608 1.104 1.00 20.41 H new ATOM 0 HB2 GLU A 41 -14.405 6.642 -1.067 1.00 43.24 H new ATOM 0 HB3 GLU A 41 -14.503 7.837 0.211 1.00 43.24 H new ATOM 0 HG2 GLU A 41 -11.935 8.220 -0.451 1.00 24.34 H new ATOM 0 HG3 GLU A 41 -12.477 7.550 -1.977 1.00 24.34 H new ATOM 124 N CYS A 42 -11.116 4.917 0.513 1.00 31.33 N ATOM 125 CA CYS A 42 -10.134 4.030 -0.099 1.00 41.31 C ATOM 126 C CYS A 42 -10.728 2.646 -0.342 1.00 34.23 C ATOM 127 O CYS A 42 -11.050 1.924 0.600 1.00 54.42 O ATOM 128 CB CYS A 42 -8.894 3.915 0.791 1.00 33.12 C ATOM 129 SG CYS A 42 -7.583 2.853 0.106 1.00 11.54 S ATOM 0 H CYS A 42 -10.875 5.227 1.454 1.00 31.33 H new ATOM 0 HA CYS A 42 -9.846 4.457 -1.060 1.00 41.31 H new ATOM 0 HB2 CYS A 42 -8.488 4.912 0.960 1.00 33.12 H new ATOM 0 HB3 CYS A 42 -9.193 3.523 1.763 1.00 33.12 H new ATOM 134 N GLU A 43 -10.870 2.284 -1.614 1.00 13.34 N ATOM 135 CA GLU A 43 -11.427 0.987 -1.981 1.00 31.04 C ATOM 136 C GLU A 43 -10.675 -0.143 -1.284 1.00 73.14 C ATOM 137 O GLU A 43 -11.284 -1.047 -0.709 1.00 5.32 O ATOM 138 CB GLU A 43 -11.369 0.793 -3.497 1.00 44.01 C ATOM 139 CG GLU A 43 -12.413 1.598 -4.254 1.00 63.35 C ATOM 140 CD GLU A 43 -13.710 0.837 -4.446 1.00 64.22 C ATOM 141 OE1 GLU A 43 -13.677 -0.246 -5.066 1.00 4.44 O ATOM 142 OE2 GLU A 43 -14.758 1.325 -3.974 1.00 3.53 O ATOM 0 H GLU A 43 -10.607 2.870 -2.406 1.00 13.34 H new ATOM 0 HA GLU A 43 -12.468 0.962 -1.659 1.00 31.04 H new ATOM 0 HB2 GLU A 43 -10.378 1.073 -3.853 1.00 44.01 H new ATOM 0 HB3 GLU A 43 -11.502 -0.265 -3.725 1.00 44.01 H new ATOM 0 HG2 GLU A 43 -12.615 2.523 -3.714 1.00 63.35 H new ATOM 0 HG3 GLU A 43 -12.013 1.879 -5.228 1.00 63.35 H new ATOM 149 N LYS A 44 -9.349 -0.087 -1.340 1.00 13.14 N ATOM 150 CA LYS A 44 -8.513 -1.105 -0.714 1.00 74.15 C ATOM 151 C LYS A 44 -8.855 -1.257 0.765 1.00 10.22 C ATOM 152 O LYS A 44 -8.828 -2.362 1.308 1.00 73.41 O ATOM 153 CB LYS A 44 -7.033 -0.746 -0.871 1.00 32.22 C ATOM 154 CG LYS A 44 -6.399 -1.320 -2.126 1.00 44.33 C ATOM 155 CD LYS A 44 -5.612 -2.584 -1.825 1.00 51.12 C ATOM 156 CE LYS A 44 -6.458 -3.831 -2.035 1.00 13.45 C ATOM 157 NZ LYS A 44 -6.859 -3.995 -3.459 1.00 71.21 N ATOM 0 H LYS A 44 -8.830 0.653 -1.813 1.00 13.14 H new ATOM 0 HA LYS A 44 -8.706 -2.055 -1.213 1.00 74.15 H new ATOM 0 HB2 LYS A 44 -6.930 0.339 -0.886 1.00 32.22 H new ATOM 0 HB3 LYS A 44 -6.486 -1.106 0.000 1.00 32.22 H new ATOM 0 HG2 LYS A 44 -7.175 -1.540 -2.859 1.00 44.33 H new ATOM 0 HG3 LYS A 44 -5.739 -0.577 -2.574 1.00 44.33 H new ATOM 0 HD2 LYS A 44 -4.732 -2.628 -2.467 1.00 51.12 H new ATOM 0 HD3 LYS A 44 -5.254 -2.555 -0.796 1.00 51.12 H new ATOM 0 HE2 LYS A 44 -5.898 -4.709 -1.712 1.00 13.45 H new ATOM 0 HE3 LYS A 44 -7.350 -3.774 -1.411 1.00 13.45 H new ATOM 0 HZ1 LYS A 44 -6.996 -5.005 -3.667 1.00 71.21 H new ATOM 0 HZ2 LYS A 44 -7.747 -3.482 -3.631 1.00 71.21 H new ATOM 0 HZ3 LYS A 44 -6.114 -3.613 -4.076 1.00 71.21 H new ATOM 171 N CYS A 45 -9.179 -0.142 1.410 1.00 34.05 N ATOM 172 CA CYS A 45 -9.528 -0.151 2.825 1.00 44.03 C ATOM 173 C CYS A 45 -11.042 -0.137 3.012 1.00 62.32 C ATOM 174 O CYS A 45 -11.551 0.380 4.006 1.00 3.04 O ATOM 175 CB CYS A 45 -8.905 1.054 3.534 1.00 2.25 C ATOM 176 SG CYS A 45 -7.193 0.784 4.093 1.00 4.33 S ATOM 0 H CYS A 45 -9.207 0.780 0.975 1.00 34.05 H new ATOM 0 HA CYS A 45 -9.133 -1.067 3.265 1.00 44.03 H new ATOM 0 HB2 CYS A 45 -8.925 1.909 2.859 1.00 2.25 H new ATOM 0 HB3 CYS A 45 -9.521 1.313 4.395 1.00 2.25 H new ATOM 181 N ALA A 46 -11.757 -0.711 2.050 1.00 34.22 N ATOM 182 CA ALA A 46 -13.211 -0.767 2.108 1.00 60.41 C ATOM 183 C ALA A 46 -13.681 -1.901 3.012 1.00 64.12 C ATOM 184 O ALA A 46 -14.185 -1.666 4.111 1.00 74.00 O ATOM 185 CB ALA A 46 -13.791 -0.929 0.711 1.00 2.44 C ATOM 0 H ALA A 46 -11.351 -1.144 1.220 1.00 34.22 H new ATOM 0 HA ALA A 46 -13.568 0.172 2.530 1.00 60.41 H new ATOM 0 HB1 ALA A 46 -14.879 -0.969 0.771 1.00 2.44 H new ATOM 0 HB2 ALA A 46 -13.493 -0.082 0.093 1.00 2.44 H new ATOM 0 HB3 ALA A 46 -13.418 -1.852 0.267 1.00 2.44 H new ATOM 191 N LYS A 47 -13.514 -3.133 2.543 1.00 11.11 N ATOM 192 CA LYS A 47 -13.920 -4.306 3.309 1.00 23.14 C ATOM 193 C LYS A 47 -13.157 -4.385 4.628 1.00 32.55 C ATOM 194 O LYS A 47 -13.721 -4.746 5.661 1.00 42.01 O ATOM 195 CB LYS A 47 -13.685 -5.579 2.495 1.00 41.51 C ATOM 196 CG LYS A 47 -14.548 -6.749 2.932 1.00 11.41 C ATOM 197 CD LYS A 47 -14.194 -8.018 2.173 1.00 11.12 C ATOM 198 CE LYS A 47 -14.433 -9.259 3.020 1.00 41.21 C ATOM 199 NZ LYS A 47 -13.336 -9.480 4.002 1.00 54.32 N ATOM 0 H LYS A 47 -13.100 -3.345 1.635 1.00 11.11 H new ATOM 0 HA LYS A 47 -14.984 -4.215 3.529 1.00 23.14 H new ATOM 0 HB2 LYS A 47 -13.879 -5.368 1.443 1.00 41.51 H new ATOM 0 HB3 LYS A 47 -12.636 -5.863 2.575 1.00 41.51 H new ATOM 0 HG2 LYS A 47 -14.421 -6.916 4.002 1.00 11.41 H new ATOM 0 HG3 LYS A 47 -15.599 -6.508 2.770 1.00 11.41 H new ATOM 0 HD2 LYS A 47 -14.790 -8.077 1.263 1.00 11.12 H new ATOM 0 HD3 LYS A 47 -13.148 -7.981 1.867 1.00 11.12 H new ATOM 0 HE2 LYS A 47 -15.380 -9.160 3.550 1.00 41.21 H new ATOM 0 HE3 LYS A 47 -14.520 -10.130 2.371 1.00 41.21 H new ATOM 0 HZ1 LYS A 47 -13.536 -10.335 4.560 1.00 54.32 H new ATOM 0 HZ2 LYS A 47 -12.436 -9.600 3.496 1.00 54.32 H new ATOM 0 HZ3 LYS A 47 -13.269 -8.660 4.638 1.00 54.32 H new ATOM 213 N ASP A 48 -11.874 -4.044 4.585 1.00 0.23 N ATOM 214 CA ASP A 48 -11.035 -4.074 5.777 1.00 25.02 C ATOM 215 C ASP A 48 -9.736 -3.306 5.548 1.00 35.30 C ATOM 216 O ASP A 48 -9.356 -3.037 4.408 1.00 1.20 O ATOM 217 CB ASP A 48 -10.724 -5.519 6.172 1.00 12.01 C ATOM 218 CG ASP A 48 -10.211 -5.633 7.594 1.00 20.23 C ATOM 219 OD1 ASP A 48 -10.679 -4.861 8.456 1.00 63.11 O ATOM 220 OD2 ASP A 48 -9.343 -6.495 7.845 1.00 22.42 O ATOM 0 H ASP A 48 -11.392 -3.744 3.738 1.00 0.23 H new ATOM 0 HA ASP A 48 -11.582 -3.593 6.588 1.00 25.02 H new ATOM 0 HB2 ASP A 48 -11.624 -6.124 6.064 1.00 12.01 H new ATOM 0 HB3 ASP A 48 -9.981 -5.928 5.487 1.00 12.01 H new ATOM 225 N CYS A 49 -9.062 -2.955 6.638 1.00 34.13 N ATOM 226 CA CYS A 49 -7.807 -2.217 6.556 1.00 71.43 C ATOM 227 C CYS A 49 -6.696 -3.093 5.986 1.00 73.44 C ATOM 228 O CYS A 49 -5.915 -3.686 6.729 1.00 53.41 O ATOM 229 CB CYS A 49 -7.406 -1.699 7.939 1.00 4.00 C ATOM 230 SG CYS A 49 -8.289 -0.192 8.454 1.00 44.22 S ATOM 0 H CYS A 49 -9.364 -3.170 7.588 1.00 34.13 H new ATOM 0 HA CYS A 49 -7.955 -1.370 5.886 1.00 71.43 H new ATOM 0 HB2 CYS A 49 -7.587 -2.482 8.675 1.00 4.00 H new ATOM 0 HB3 CYS A 49 -6.335 -1.499 7.943 1.00 4.00 H new ATOM 235 N VAL A 50 -6.633 -3.170 4.660 1.00 45.22 N ATOM 236 CA VAL A 50 -5.616 -3.972 3.989 1.00 51.55 C ATOM 237 C VAL A 50 -4.273 -3.253 3.969 1.00 24.50 C ATOM 238 O VAL A 50 -3.275 -3.791 3.489 1.00 2.12 O ATOM 239 CB VAL A 50 -6.029 -4.306 2.543 1.00 24.14 C ATOM 240 CG1 VAL A 50 -7.388 -4.990 2.519 1.00 11.34 C ATOM 241 CG2 VAL A 50 -6.043 -3.046 1.689 1.00 74.11 C ATOM 0 H VAL A 50 -7.274 -2.687 4.030 1.00 45.22 H new ATOM 0 HA VAL A 50 -5.520 -4.898 4.555 1.00 51.55 H new ATOM 0 HB VAL A 50 -5.295 -4.995 2.124 1.00 24.14 H new ATOM 0 HG11 VAL A 50 -7.662 -5.218 1.489 1.00 11.34 H new ATOM 0 HG12 VAL A 50 -7.340 -5.914 3.095 1.00 11.34 H new ATOM 0 HG13 VAL A 50 -8.136 -4.328 2.956 1.00 11.34 H new ATOM 0 HG21 VAL A 50 -6.337 -3.300 0.671 1.00 74.11 H new ATOM 0 HG22 VAL A 50 -6.755 -2.333 2.105 1.00 74.11 H new ATOM 0 HG23 VAL A 50 -5.048 -2.602 1.679 1.00 74.11 H new ATOM 251 N CYS A 51 -4.253 -2.033 4.495 1.00 4.42 N ATOM 252 CA CYS A 51 -3.032 -1.237 4.537 1.00 74.21 C ATOM 253 C CYS A 51 -2.050 -1.804 5.558 1.00 13.04 C ATOM 254 O CYS A 51 -1.965 -1.326 6.689 1.00 12.03 O ATOM 255 CB CYS A 51 -3.358 0.218 4.882 1.00 10.12 C ATOM 256 SG CYS A 51 -1.896 1.296 5.012 1.00 70.34 S ATOM 0 H CYS A 51 -5.069 -1.574 4.899 1.00 4.42 H new ATOM 0 HA CYS A 51 -2.569 -1.275 3.551 1.00 74.21 H new ATOM 0 HB2 CYS A 51 -4.026 0.620 4.120 1.00 10.12 H new ATOM 0 HB3 CYS A 51 -3.900 0.243 5.827 1.00 10.12 H new ATOM 261 N LYS A 52 -1.306 -2.828 5.149 1.00 50.40 N ATOM 262 CA LYS A 52 -0.328 -3.461 6.025 1.00 11.31 C ATOM 263 C LYS A 52 0.879 -2.553 6.240 1.00 35.01 C ATOM 264 O LYS A 52 1.469 -2.053 5.284 1.00 42.34 O ATOM 265 CB LYS A 52 0.126 -4.798 5.435 1.00 1.14 C ATOM 266 CG LYS A 52 -0.736 -5.974 5.859 1.00 24.34 C ATOM 267 CD LYS A 52 -2.047 -6.010 5.093 1.00 72.10 C ATOM 268 CE LYS A 52 -2.753 -7.348 5.259 1.00 14.03 C ATOM 269 NZ LYS A 52 -3.340 -7.499 6.620 1.00 43.41 N ATOM 0 H LYS A 52 -1.363 -3.236 4.216 1.00 50.40 H new ATOM 0 HA LYS A 52 -0.804 -3.639 6.990 1.00 11.31 H new ATOM 0 HB2 LYS A 52 0.119 -4.727 4.347 1.00 1.14 H new ATOM 0 HB3 LYS A 52 1.157 -4.987 5.735 1.00 1.14 H new ATOM 0 HG2 LYS A 52 -0.191 -6.904 5.693 1.00 24.34 H new ATOM 0 HG3 LYS A 52 -0.940 -5.910 6.928 1.00 24.34 H new ATOM 0 HD2 LYS A 52 -2.697 -5.208 5.444 1.00 72.10 H new ATOM 0 HD3 LYS A 52 -1.857 -5.826 4.036 1.00 72.10 H new ATOM 0 HE2 LYS A 52 -3.541 -7.438 4.511 1.00 14.03 H new ATOM 0 HE3 LYS A 52 -2.046 -8.157 5.076 1.00 14.03 H new ATOM 0 HZ1 LYS A 52 -3.812 -8.423 6.694 1.00 43.41 H new ATOM 0 HZ2 LYS A 52 -2.585 -7.438 7.332 1.00 43.41 H new ATOM 0 HZ3 LYS A 52 -4.033 -6.742 6.785 1.00 43.41 H new ATOM 283 N GLY A 53 1.239 -2.344 7.503 1.00 34.51 N ATOM 284 CA GLY A 53 2.374 -1.497 7.819 1.00 12.14 C ATOM 285 C GLY A 53 3.665 -2.280 7.944 1.00 70.00 C ATOM 286 O GLY A 53 3.722 -3.290 8.644 1.00 30.41 O ATOM 0 H GLY A 53 0.765 -2.746 8.312 1.00 34.51 H new ATOM 0 HA2 GLY A 53 2.486 -0.740 7.043 1.00 12.14 H new ATOM 0 HA3 GLY A 53 2.181 -0.970 8.753 1.00 12.14 H new ATOM 290 N GLY A 54 4.707 -1.815 7.262 1.00 70.23 N ATOM 291 CA GLY A 54 5.990 -2.492 7.311 1.00 13.01 C ATOM 292 C GLY A 54 7.084 -1.712 6.612 1.00 65.21 C ATOM 293 O GLY A 54 7.372 -1.949 5.439 1.00 71.43 O ATOM 0 H GLY A 54 4.686 -0.981 6.676 1.00 70.23 H new ATOM 0 HA2 GLY A 54 6.272 -2.655 8.351 1.00 13.01 H new ATOM 0 HA3 GLY A 54 5.897 -3.475 6.849 1.00 13.01 H new ATOM 297 N GLU A 55 7.697 -0.778 7.333 1.00 25.41 N ATOM 298 CA GLU A 55 8.765 0.041 6.773 1.00 43.42 C ATOM 299 C GLU A 55 9.984 0.048 7.690 1.00 31.42 C ATOM 300 O GLU A 55 9.950 -0.506 8.789 1.00 1.54 O ATOM 301 CB GLU A 55 8.275 1.473 6.547 1.00 42.53 C ATOM 302 CG GLU A 55 7.525 1.661 5.239 1.00 2.41 C ATOM 303 CD GLU A 55 8.453 1.897 4.063 1.00 12.44 C ATOM 304 OE1 GLU A 55 9.508 1.232 3.998 1.00 52.15 O ATOM 305 OE2 GLU A 55 8.124 2.746 3.209 1.00 2.23 O ATOM 0 H GLU A 55 7.472 -0.570 8.306 1.00 25.41 H new ATOM 0 HA GLU A 55 9.055 -0.392 5.816 1.00 43.42 H new ATOM 0 HB2 GLU A 55 7.625 1.760 7.373 1.00 42.53 H new ATOM 0 HB3 GLU A 55 9.131 2.148 6.566 1.00 42.53 H new ATOM 0 HG2 GLU A 55 6.915 0.779 5.044 1.00 2.41 H new ATOM 0 HG3 GLU A 55 6.843 2.506 5.334 1.00 2.41 H new ATOM 312 N ALA A 56 11.060 0.678 7.230 1.00 43.31 N ATOM 313 CA ALA A 56 12.290 0.758 8.009 1.00 22.42 C ATOM 314 C ALA A 56 12.086 1.590 9.271 1.00 32.25 C ATOM 315 O ALA A 56 11.061 2.251 9.432 1.00 74.50 O ATOM 316 CB ALA A 56 13.412 1.344 7.165 1.00 12.35 C ATOM 0 H ALA A 56 11.105 1.140 6.322 1.00 43.31 H new ATOM 0 HA ALA A 56 12.567 -0.252 8.311 1.00 22.42 H new ATOM 0 HB1 ALA A 56 14.324 1.398 7.759 1.00 12.35 H new ATOM 0 HB2 ALA A 56 13.582 0.710 6.295 1.00 12.35 H new ATOM 0 HB3 ALA A 56 13.134 2.345 6.835 1.00 12.35 H new ATOM 322 N ALA A 57 13.069 1.550 10.165 1.00 1.34 N ATOM 323 CA ALA A 57 12.999 2.300 11.413 1.00 11.35 C ATOM 324 C ALA A 57 13.118 3.799 11.159 1.00 14.03 C ATOM 325 O ALA A 57 12.629 4.612 11.943 1.00 14.10 O ATOM 326 CB ALA A 57 14.085 1.836 12.370 1.00 10.22 C ATOM 0 H ALA A 57 13.924 1.006 10.048 1.00 1.34 H new ATOM 0 HA ALA A 57 12.027 2.111 11.868 1.00 11.35 H new ATOM 0 HB1 ALA A 57 14.020 2.405 13.297 1.00 10.22 H new ATOM 0 HB2 ALA A 57 13.952 0.776 12.585 1.00 10.22 H new ATOM 0 HB3 ALA A 57 15.063 1.994 11.915 1.00 10.22 H new ATOM 332 N GLU A 58 13.773 4.158 10.060 1.00 31.42 N ATOM 333 CA GLU A 58 13.958 5.560 9.704 1.00 3.10 C ATOM 334 C GLU A 58 13.086 5.939 8.510 1.00 24.03 C ATOM 335 O GLU A 58 13.591 6.329 7.459 1.00 73.20 O ATOM 336 CB GLU A 58 15.428 5.839 9.384 1.00 4.22 C ATOM 337 CG GLU A 58 16.364 5.590 10.556 1.00 55.25 C ATOM 338 CD GLU A 58 16.528 6.811 11.440 1.00 61.14 C ATOM 339 OE1 GLU A 58 16.693 7.922 10.895 1.00 22.15 O ATOM 340 OE2 GLU A 58 16.489 6.655 12.679 1.00 44.23 O ATOM 0 H GLU A 58 14.185 3.498 9.401 1.00 31.42 H new ATOM 0 HA GLU A 58 13.658 6.167 10.558 1.00 3.10 H new ATOM 0 HB2 GLU A 58 15.734 5.213 8.546 1.00 4.22 H new ATOM 0 HB3 GLU A 58 15.531 6.875 9.062 1.00 4.22 H new ATOM 0 HG2 GLU A 58 15.981 4.762 11.153 1.00 55.25 H new ATOM 0 HG3 GLU A 58 17.340 5.285 10.178 1.00 55.25 H new ATOM 347 N ALA A 59 11.774 5.820 8.683 1.00 14.14 N ATOM 348 CA ALA A 59 10.831 6.152 7.622 1.00 62.41 C ATOM 349 C ALA A 59 9.605 6.865 8.180 1.00 20.45 C ATOM 350 O ALA A 59 9.013 6.423 9.165 1.00 63.03 O ATOM 351 CB ALA A 59 10.417 4.894 6.872 1.00 34.11 C ATOM 0 H ALA A 59 11.340 5.496 9.547 1.00 14.14 H new ATOM 0 HA ALA A 59 11.327 6.830 6.927 1.00 62.41 H new ATOM 0 HB1 ALA A 59 9.713 5.156 6.083 1.00 34.11 H new ATOM 0 HB2 ALA A 59 11.298 4.426 6.432 1.00 34.11 H new ATOM 0 HB3 ALA A 59 9.944 4.197 7.564 1.00 34.11 H new ATOM 357 N GLU A 60 9.228 7.971 7.545 1.00 43.24 N ATOM 358 CA GLU A 60 8.072 8.745 7.981 1.00 74.01 C ATOM 359 C GLU A 60 7.406 9.440 6.797 1.00 32.32 C ATOM 360 O GLU A 60 7.977 10.348 6.195 1.00 34.54 O ATOM 361 CB GLU A 60 8.490 9.781 9.026 1.00 40.24 C ATOM 362 CG GLU A 60 7.347 10.668 9.494 1.00 73.55 C ATOM 363 CD GLU A 60 6.345 9.922 10.354 1.00 4.51 C ATOM 364 OE1 GLU A 60 5.642 9.040 9.817 1.00 15.22 O ATOM 365 OE2 GLU A 60 6.263 10.220 11.564 1.00 33.24 O ATOM 0 H GLU A 60 9.706 8.350 6.728 1.00 43.24 H new ATOM 0 HA GLU A 60 7.353 8.058 8.428 1.00 74.01 H new ATOM 0 HB2 GLU A 60 8.915 9.265 9.887 1.00 40.24 H new ATOM 0 HB3 GLU A 60 9.278 10.408 8.609 1.00 40.24 H new ATOM 0 HG2 GLU A 60 7.751 11.508 10.059 1.00 73.55 H new ATOM 0 HG3 GLU A 60 6.836 11.085 8.626 1.00 73.55 H new ATOM 372 N ALA A 61 6.194 9.006 6.469 1.00 1.32 N ATOM 373 CA ALA A 61 5.447 9.587 5.359 1.00 10.13 C ATOM 374 C ALA A 61 3.947 9.389 5.543 1.00 21.03 C ATOM 375 O ALA A 61 3.513 8.447 6.206 1.00 25.22 O ATOM 376 CB ALA A 61 5.905 8.979 4.041 1.00 4.14 C ATOM 0 H ALA A 61 5.707 8.253 6.956 1.00 1.32 H new ATOM 0 HA ALA A 61 5.645 10.659 5.341 1.00 10.13 H new ATOM 0 HB1 ALA A 61 5.340 9.421 3.221 1.00 4.14 H new ATOM 0 HB2 ALA A 61 6.967 9.178 3.898 1.00 4.14 H new ATOM 0 HB3 ALA A 61 5.736 7.902 4.059 1.00 4.14 H new ATOM 382 N GLU A 62 3.160 10.282 4.952 1.00 22.30 N ATOM 383 CA GLU A 62 1.707 10.206 5.053 1.00 24.40 C ATOM 384 C GLU A 62 1.121 9.430 3.877 1.00 55.03 C ATOM 385 O GLU A 62 -0.066 9.105 3.862 1.00 15.41 O ATOM 386 CB GLU A 62 1.102 11.610 5.104 1.00 55.12 C ATOM 387 CG GLU A 62 1.266 12.295 6.450 1.00 3.44 C ATOM 388 CD GLU A 62 0.444 13.564 6.563 1.00 53.41 C ATOM 389 OE1 GLU A 62 -0.603 13.654 5.888 1.00 52.23 O ATOM 390 OE2 GLU A 62 0.847 14.467 7.325 1.00 4.05 O ATOM 0 H GLU A 62 3.504 11.067 4.398 1.00 22.30 H new ATOM 0 HA GLU A 62 1.459 9.679 5.974 1.00 24.40 H new ATOM 0 HB2 GLU A 62 1.567 12.225 4.334 1.00 55.12 H new ATOM 0 HB3 GLU A 62 0.040 11.548 4.864 1.00 55.12 H new ATOM 0 HG2 GLU A 62 0.974 11.606 7.242 1.00 3.44 H new ATOM 0 HG3 GLU A 62 2.318 12.533 6.606 1.00 3.44 H new ATOM 397 N LYS A 63 1.962 9.136 2.890 1.00 50.43 N ATOM 398 CA LYS A 63 1.530 8.399 1.710 1.00 54.13 C ATOM 399 C LYS A 63 2.108 6.987 1.708 1.00 64.21 C ATOM 400 O LYS A 63 3.286 6.787 2.006 1.00 42.14 O ATOM 401 CB LYS A 63 1.955 9.136 0.439 1.00 2.14 C ATOM 402 CG LYS A 63 0.994 10.238 0.025 1.00 64.14 C ATOM 403 CD LYS A 63 -0.308 9.670 -0.512 1.00 73.14 C ATOM 404 CE LYS A 63 -0.205 9.345 -1.995 1.00 63.43 C ATOM 405 NZ LYS A 63 -1.505 9.529 -2.695 1.00 74.32 N ATOM 0 H LYS A 63 2.948 9.398 2.885 1.00 50.43 H new ATOM 0 HA LYS A 63 0.443 8.328 1.735 1.00 54.13 H new ATOM 0 HB2 LYS A 63 2.944 9.567 0.592 1.00 2.14 H new ATOM 0 HB3 LYS A 63 2.043 8.417 -0.376 1.00 2.14 H new ATOM 0 HG2 LYS A 63 0.786 10.881 0.880 1.00 64.14 H new ATOM 0 HG3 LYS A 63 1.461 10.862 -0.737 1.00 64.14 H new ATOM 0 HD2 LYS A 63 -0.569 8.768 0.042 1.00 73.14 H new ATOM 0 HD3 LYS A 63 -1.113 10.387 -0.351 1.00 73.14 H new ATOM 0 HE2 LYS A 63 0.549 9.984 -2.455 1.00 63.43 H new ATOM 0 HE3 LYS A 63 0.131 8.316 -2.119 1.00 63.43 H new ATOM 0 HZ1 LYS A 63 -1.393 9.298 -3.703 1.00 74.32 H new ATOM 0 HZ2 LYS A 63 -2.218 8.901 -2.273 1.00 74.32 H new ATOM 0 HZ3 LYS A 63 -1.814 10.517 -2.599 1.00 74.32 H new ATOM 419 N CYS A 64 1.272 6.010 1.371 1.00 60.32 N ATOM 420 CA CYS A 64 1.700 4.617 1.329 1.00 63.13 C ATOM 421 C CYS A 64 1.860 4.140 -0.111 1.00 23.02 C ATOM 422 O CYS A 64 1.720 4.920 -1.053 1.00 3.22 O ATOM 423 CB CYS A 64 0.692 3.731 2.063 1.00 72.31 C ATOM 424 SG CYS A 64 -1.015 3.878 1.447 1.00 52.34 S ATOM 0 H CYS A 64 0.294 6.158 1.123 1.00 60.32 H new ATOM 0 HA CYS A 64 2.667 4.544 1.826 1.00 63.13 H new ATOM 0 HB2 CYS A 64 1.009 2.692 1.978 1.00 72.31 H new ATOM 0 HB3 CYS A 64 0.707 3.983 3.123 1.00 72.31 H new ATOM 429 N SER A 65 2.152 2.853 -0.273 1.00 13.11 N ATOM 430 CA SER A 65 2.334 2.272 -1.598 1.00 51.52 C ATOM 431 C SER A 65 1.823 0.835 -1.635 1.00 44.12 C ATOM 432 O SER A 65 2.468 -0.052 -2.196 1.00 44.41 O ATOM 433 CB SER A 65 3.811 2.310 -1.996 1.00 3.13 C ATOM 434 OG SER A 65 3.974 2.032 -3.376 1.00 74.15 O ATOM 0 H SER A 65 2.267 2.193 0.496 1.00 13.11 H new ATOM 0 HA SER A 65 1.758 2.863 -2.310 1.00 51.52 H new ATOM 0 HB2 SER A 65 4.227 3.291 -1.768 1.00 3.13 H new ATOM 0 HB3 SER A 65 4.369 1.582 -1.407 1.00 3.13 H new ATOM 0 HG SER A 65 3.543 1.178 -3.591 1.00 74.15 H new ATOM 440 N CYS A 66 0.658 0.613 -1.035 1.00 2.41 N ATOM 441 CA CYS A 66 0.057 -0.715 -0.999 1.00 41.21 C ATOM 442 C CYS A 66 -1.461 -0.629 -1.123 1.00 14.31 C ATOM 443 O CYS A 66 -2.180 -1.547 -0.726 1.00 64.11 O ATOM 444 CB CYS A 66 0.434 -1.433 0.299 1.00 11.53 C ATOM 445 SG CYS A 66 0.665 -0.320 1.723 1.00 52.41 S ATOM 0 H CYS A 66 0.111 1.336 -0.567 1.00 2.41 H new ATOM 0 HA CYS A 66 0.441 -1.283 -1.846 1.00 41.21 H new ATOM 0 HB2 CYS A 66 -0.344 -2.158 0.540 1.00 11.53 H new ATOM 0 HB3 CYS A 66 1.354 -1.995 0.137 1.00 11.53 H new ATOM 450 N CYS A 67 -1.942 0.479 -1.675 1.00 40.43 N ATOM 451 CA CYS A 67 -3.374 0.687 -1.852 1.00 3.12 C ATOM 452 C CYS A 67 -3.656 1.490 -3.118 1.00 54.02 C ATOM 453 O CYS A 67 -4.625 2.245 -3.184 1.00 32.45 O ATOM 454 CB CYS A 67 -3.960 1.410 -0.637 1.00 10.42 C ATOM 455 SG CYS A 67 -3.866 0.457 0.913 1.00 70.04 S ATOM 0 H CYS A 67 -1.360 1.248 -2.008 1.00 40.43 H new ATOM 0 HA CYS A 67 -3.847 -0.290 -1.949 1.00 3.12 H new ATOM 0 HB2 CYS A 67 -3.435 2.355 -0.502 1.00 10.42 H new ATOM 0 HB3 CYS A 67 -5.003 1.651 -0.840 1.00 10.42 H new ATOM 460 N GLN A 68 -2.801 1.320 -4.122 1.00 33.41 N ATOM 461 CA GLN A 68 -2.957 2.028 -5.387 1.00 65.24 C ATOM 462 C GLN A 68 -4.111 1.447 -6.197 1.00 32.31 C ATOM 463 O GLN A 68 -4.207 0.227 -6.320 1.00 24.31 O ATOM 464 CB GLN A 68 -1.663 1.958 -6.198 1.00 1.33 C ATOM 465 CG GLN A 68 -1.587 2.987 -7.315 1.00 22.05 C ATOM 466 CD GLN A 68 -2.232 2.502 -8.599 1.00 51.51 C ATOM 467 OE1 GLN A 68 -1.606 1.805 -9.397 1.00 41.54 O ATOM 468 NE2 GLN A 68 -3.492 2.870 -8.806 1.00 75.43 N ATOM 0 H GLN A 68 -1.993 0.698 -4.084 1.00 33.41 H new ATOM 0 HA GLN A 68 -3.182 3.071 -5.165 1.00 65.24 H new ATOM 0 HB2 GLN A 68 -0.816 2.099 -5.527 1.00 1.33 H new ATOM 0 HB3 GLN A 68 -1.567 0.961 -6.627 1.00 1.33 H new ATOM 0 HG2 GLN A 68 -2.076 3.906 -6.992 1.00 22.05 H new ATOM 0 HG3 GLN A 68 -0.543 3.233 -7.507 1.00 22.05 H new ATOM 0 HE21 GLN A 68 -3.974 3.449 -8.118 1.00 75.43 H new ATOM 0 HE22 GLN A 68 -3.977 2.574 -9.653 1.00 75.43 H new TER 477 GLN A 68 HETATM 478 CD CD A 69 -7.642 1.785 6.683 1.00 23.33 CD HETATM 479 CD CD A 70 -3.156 3.694 5.421 1.00 41.45 CD HETATM 480 CD CD A 71 -5.836 2.127 2.116 1.00 31.21 CD HETATM 481 CD CD A 72 -1.547 1.157 2.163 1.00 74.15 CD