USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=5 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 126:sc= 0.317 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -168:sc= -0.026 (180deg=-0.213) 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+ -154:sc= -0.0137 (180deg=-0.703) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= 0.793 K(o=0.79,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 -15.376 8.340 9.872 1.00 55.54 N ATOM 2 CA LYS A 32 -14.109 8.191 10.578 1.00 65.43 C ATOM 3 C LYS A 32 -13.189 7.219 9.848 1.00 21.23 C ATOM 4 O LYS A 32 -13.514 6.043 9.687 1.00 64.40 O ATOM 5 CB LYS A 32 -14.353 7.700 12.007 1.00 63.24 C ATOM 6 CG LYS A 32 -15.259 8.612 12.817 1.00 4.40 C ATOM 7 CD LYS A 32 -14.463 9.675 13.557 1.00 60.14 C ATOM 8 CE LYS A 32 -14.351 10.955 12.743 1.00 50.12 C ATOM 9 NZ LYS A 32 -15.494 11.876 13.000 1.00 4.51 N ATOM 0 HA LYS A 32 -13.625 9.167 10.612 1.00 65.43 H new ATOM 0 HB2 LYS A 32 -14.794 6.704 11.970 1.00 63.24 H new ATOM 0 HB3 LYS A 32 -13.395 7.606 12.518 1.00 63.24 H new ATOM 0 HG2 LYS A 32 -15.980 9.091 12.155 1.00 4.40 H new ATOM 0 HG3 LYS A 32 -15.828 8.019 13.532 1.00 4.40 H new ATOM 0 HD2 LYS A 32 -14.942 9.891 14.512 1.00 60.14 H new ATOM 0 HD3 LYS A 32 -13.466 9.295 13.779 1.00 60.14 H new ATOM 0 HE2 LYS A 32 -13.416 11.460 12.986 1.00 50.12 H new ATOM 0 HE3 LYS A 32 -14.314 10.709 11.682 1.00 50.12 H new ATOM 0 HZ1 LYS A 32 -15.382 12.737 12.427 1.00 4.51 H new ATOM 0 HZ2 LYS A 32 -16.385 11.404 12.744 1.00 4.51 H new ATOM 0 HZ3 LYS A 32 -15.514 12.131 14.008 1.00 4.51 H new ATOM 23 N SER A 33 -12.038 7.718 9.406 1.00 62.22 N ATOM 24 CA SER A 33 -11.072 6.894 8.689 1.00 62.13 C ATOM 25 C SER A 33 -10.533 5.784 9.587 1.00 2.23 C ATOM 26 O SER A 33 -10.847 5.724 10.776 1.00 10.12 O ATOM 27 CB SER A 33 -9.918 7.755 8.174 1.00 24.23 C ATOM 28 OG SER A 33 -8.992 8.038 9.210 1.00 50.32 O ATOM 0 H SER A 33 -11.752 8.689 9.532 1.00 62.22 H new ATOM 0 HA SER A 33 -11.580 6.436 7.840 1.00 62.13 H new ATOM 0 HB2 SER A 33 -9.410 7.239 7.359 1.00 24.23 H new ATOM 0 HB3 SER A 33 -10.309 8.687 7.767 1.00 24.23 H new ATOM 0 HG SER A 33 -8.094 7.764 8.930 1.00 50.32 H new ATOM 34 N CYS A 34 -9.719 4.907 9.009 1.00 52.31 N ATOM 35 CA CYS A 34 -9.136 3.799 9.754 1.00 53.04 C ATOM 36 C CYS A 34 -7.617 3.787 9.611 1.00 71.23 C ATOM 37 O CYS A 34 -6.984 2.731 9.665 1.00 12.12 O ATOM 38 CB CYS A 34 -9.714 2.468 9.267 1.00 64.01 C ATOM 39 SG CYS A 34 -9.899 2.356 7.458 1.00 10.41 S ATOM 0 H CYS A 34 -9.448 4.943 8.026 1.00 52.31 H new ATOM 0 HA CYS A 34 -9.384 3.932 10.807 1.00 53.04 H new ATOM 0 HB2 CYS A 34 -9.069 1.658 9.606 1.00 64.01 H new ATOM 0 HB3 CYS A 34 -10.688 2.315 9.731 1.00 64.01 H new ATOM 44 N CYS A 35 -7.036 4.969 9.429 1.00 71.12 N ATOM 45 CA CYS A 35 -5.592 5.097 9.278 1.00 24.31 C ATOM 46 C CYS A 35 -5.194 6.555 9.068 1.00 41.04 C ATOM 47 O CYS A 35 -6.034 7.453 9.129 1.00 73.22 O ATOM 48 CB CYS A 35 -5.103 4.249 8.103 1.00 31.55 C ATOM 49 SG CYS A 35 -6.089 4.447 6.583 1.00 23.45 S ATOM 0 H CYS A 35 -7.544 5.852 9.383 1.00 71.12 H new ATOM 0 HA CYS A 35 -5.123 4.739 10.195 1.00 24.31 H new ATOM 0 HB2 CYS A 35 -4.067 4.509 7.888 1.00 31.55 H new ATOM 0 HB3 CYS A 35 -5.114 3.199 8.397 1.00 31.55 H new ATOM 54 N SER A 36 -3.908 6.782 8.818 1.00 64.35 N ATOM 55 CA SER A 36 -3.398 8.131 8.602 1.00 60.21 C ATOM 56 C SER A 36 -2.565 8.198 7.325 1.00 64.33 C ATOM 57 O SER A 36 -1.702 9.063 7.178 1.00 3.12 O ATOM 58 CB SER A 36 -2.556 8.578 9.798 1.00 42.21 C ATOM 59 OG SER A 36 -3.221 8.310 11.019 1.00 72.03 O ATOM 0 H SER A 36 -3.201 6.049 8.760 1.00 64.35 H new ATOM 0 HA SER A 36 -4.250 8.803 8.496 1.00 60.21 H new ATOM 0 HB2 SER A 36 -1.595 8.063 9.783 1.00 42.21 H new ATOM 0 HB3 SER A 36 -2.347 9.645 9.721 1.00 42.21 H new ATOM 0 HG SER A 36 -2.661 8.604 11.768 1.00 72.03 H new ATOM 65 N CYS A 37 -2.831 7.277 6.404 1.00 73.51 N ATOM 66 CA CYS A 37 -2.106 7.231 5.139 1.00 74.01 C ATOM 67 C CYS A 37 -3.073 7.142 3.963 1.00 50.54 C ATOM 68 O CYS A 37 -2.657 7.041 2.809 1.00 24.32 O ATOM 69 CB CYS A 37 -1.151 6.035 5.120 1.00 65.31 C ATOM 70 SG CYS A 37 -1.724 4.608 6.096 1.00 11.14 S ATOM 0 H CYS A 37 -3.542 6.553 6.510 1.00 73.51 H new ATOM 0 HA CYS A 37 -1.529 8.151 5.044 1.00 74.01 H new ATOM 0 HB2 CYS A 37 -1.003 5.719 4.087 1.00 65.31 H new ATOM 0 HB3 CYS A 37 -0.180 6.354 5.498 1.00 65.31 H new ATOM 75 N CYS A 38 -4.368 7.179 4.263 1.00 42.32 N ATOM 76 CA CYS A 38 -5.395 7.104 3.231 1.00 40.20 C ATOM 77 C CYS A 38 -6.617 7.931 3.619 1.00 65.33 C ATOM 78 O CYS A 38 -6.879 8.184 4.795 1.00 14.02 O ATOM 79 CB CYS A 38 -5.805 5.648 2.996 1.00 44.34 C ATOM 80 SG CYS A 38 -4.464 4.590 2.363 1.00 12.41 S ATOM 0 H CYS A 38 -4.730 7.261 5.213 1.00 42.32 H new ATOM 0 HA CYS A 38 -4.980 7.512 2.309 1.00 40.20 H new ATOM 0 HB2 CYS A 38 -6.172 5.229 3.933 1.00 44.34 H new ATOM 0 HB3 CYS A 38 -6.635 5.625 2.290 1.00 44.34 H new ATOM 85 N PRO A 39 -7.384 8.363 2.607 1.00 64.14 N ATOM 86 CA PRO A 39 -8.591 9.168 2.817 1.00 14.14 C ATOM 87 C PRO A 39 -9.718 8.367 3.457 1.00 71.51 C ATOM 88 O PRO A 39 -9.566 7.178 3.736 1.00 33.04 O ATOM 89 CB PRO A 39 -8.979 9.600 1.400 1.00 40.33 C ATOM 90 CG PRO A 39 -8.400 8.553 0.512 1.00 71.23 C ATOM 91 CD PRO A 39 -7.132 8.100 1.180 1.00 32.22 C ATOM 0 HA PRO A 39 -8.413 10.000 3.498 1.00 14.14 H new ATOM 0 HB2 PRO A 39 -10.061 9.660 1.287 1.00 40.33 H new ATOM 0 HB3 PRO A 39 -8.578 10.586 1.163 1.00 40.33 H new ATOM 0 HG2 PRO A 39 -9.093 7.721 0.385 1.00 71.23 H new ATOM 0 HG3 PRO A 39 -8.197 8.953 -0.482 1.00 71.23 H new ATOM 0 HD2 PRO A 39 -6.936 7.044 0.995 1.00 32.22 H new ATOM 0 HD3 PRO A 39 -6.266 8.654 0.816 1.00 32.22 H new ATOM 99 N ALA A 40 -10.849 9.025 3.688 1.00 61.31 N ATOM 100 CA ALA A 40 -12.004 8.372 4.294 1.00 52.52 C ATOM 101 C ALA A 40 -12.966 7.859 3.228 1.00 1.13 C ATOM 102 O ALA A 40 -14.154 7.675 3.489 1.00 74.43 O ATOM 103 CB ALA A 40 -12.717 9.330 5.235 1.00 21.15 C ATOM 0 H ALA A 40 -10.991 10.010 3.465 1.00 61.31 H new ATOM 0 HA ALA A 40 -11.648 7.516 4.867 1.00 52.52 H new ATOM 0 HB1 ALA A 40 -13.577 8.830 5.680 1.00 21.15 H new ATOM 0 HB2 ALA A 40 -12.032 9.644 6.022 1.00 21.15 H new ATOM 0 HB3 ALA A 40 -13.054 10.204 4.678 1.00 21.15 H new ATOM 109 N GLU A 41 -12.444 7.630 2.027 1.00 73.00 N ATOM 110 CA GLU A 41 -13.259 7.140 0.921 1.00 12.23 C ATOM 111 C GLU A 41 -12.474 6.152 0.063 1.00 5.02 C ATOM 112 O GLU A 41 -12.881 5.819 -1.050 1.00 74.42 O ATOM 113 CB GLU A 41 -13.746 8.307 0.060 1.00 34.11 C ATOM 114 CG GLU A 41 -12.627 9.210 -0.430 1.00 24.21 C ATOM 115 CD GLU A 41 -13.144 10.488 -1.061 1.00 34.14 C ATOM 116 OE1 GLU A 41 -14.045 10.403 -1.921 1.00 3.43 O ATOM 117 OE2 GLU A 41 -12.645 11.574 -0.695 1.00 31.42 O ATOM 0 H GLU A 41 -11.461 7.776 1.795 1.00 73.00 H new ATOM 0 HA GLU A 41 -14.122 6.624 1.341 1.00 12.23 H new ATOM 0 HB2 GLU A 41 -14.286 7.912 -0.801 1.00 34.11 H new ATOM 0 HB3 GLU A 41 -14.455 8.901 0.636 1.00 34.11 H new ATOM 0 HG2 GLU A 41 -11.974 9.460 0.406 1.00 24.21 H new ATOM 0 HG3 GLU A 41 -12.021 8.670 -1.157 1.00 24.21 H new ATOM 124 N CYS A 42 -11.344 5.689 0.588 1.00 51.44 N ATOM 125 CA CYS A 42 -10.500 4.741 -0.129 1.00 44.00 C ATOM 126 C CYS A 42 -11.271 3.464 -0.455 1.00 74.40 C ATOM 127 O CYS A 42 -12.152 3.051 0.298 1.00 21.15 O ATOM 128 CB CYS A 42 -9.260 4.403 0.700 1.00 41.34 C ATOM 129 SG CYS A 42 -7.987 3.471 -0.212 1.00 33.21 S ATOM 0 H CYS A 42 -10.992 5.955 1.508 1.00 51.44 H new ATOM 0 HA CYS A 42 -10.188 5.205 -1.065 1.00 44.00 H new ATOM 0 HB2 CYS A 42 -8.821 5.329 1.071 1.00 41.34 H new ATOM 0 HB3 CYS A 42 -9.565 3.823 1.571 1.00 41.34 H new ATOM 134 N GLU A 43 -10.930 2.845 -1.581 1.00 61.30 N ATOM 135 CA GLU A 43 -11.590 1.617 -2.006 1.00 41.41 C ATOM 136 C GLU A 43 -10.964 0.400 -1.329 1.00 3.15 C ATOM 137 O GLU A 43 -11.669 -0.467 -0.811 1.00 71.33 O ATOM 138 CB GLU A 43 -11.506 1.466 -3.526 1.00 75.41 C ATOM 139 CG GLU A 43 -12.446 2.391 -4.282 1.00 35.44 C ATOM 140 CD GLU A 43 -12.074 3.853 -4.131 1.00 10.15 C ATOM 141 OE1 GLU A 43 -10.923 4.209 -4.455 1.00 22.40 O ATOM 142 OE2 GLU A 43 -12.936 4.641 -3.687 1.00 74.21 O ATOM 0 H GLU A 43 -10.201 3.174 -2.214 1.00 61.30 H new ATOM 0 HA GLU A 43 -12.638 1.678 -1.711 1.00 41.41 H new ATOM 0 HB2 GLU A 43 -10.482 1.661 -3.846 1.00 75.41 H new ATOM 0 HB3 GLU A 43 -11.732 0.434 -3.793 1.00 75.41 H new ATOM 0 HG2 GLU A 43 -12.438 2.126 -5.339 1.00 35.44 H new ATOM 0 HG3 GLU A 43 -13.464 2.240 -3.923 1.00 35.44 H new ATOM 149 N LYS A 44 -9.637 0.343 -1.338 1.00 45.04 N ATOM 150 CA LYS A 44 -8.915 -0.764 -0.724 1.00 62.32 C ATOM 151 C LYS A 44 -9.264 -0.890 0.756 1.00 13.52 C ATOM 152 O LYS A 44 -9.311 -1.992 1.302 1.00 74.11 O ATOM 153 CB LYS A 44 -7.405 -0.569 -0.888 1.00 12.13 C ATOM 154 CG LYS A 44 -6.939 -0.625 -2.333 1.00 73.35 C ATOM 155 CD LYS A 44 -7.233 -1.976 -2.962 1.00 43.14 C ATOM 156 CE LYS A 44 -6.535 -3.103 -2.215 1.00 44.52 C ATOM 157 NZ LYS A 44 -5.060 -2.903 -2.160 1.00 42.15 N ATOM 0 H LYS A 44 -9.039 1.051 -1.764 1.00 45.04 H new ATOM 0 HA LYS A 44 -9.214 -1.683 -1.228 1.00 62.32 H new ATOM 0 HB2 LYS A 44 -7.123 0.393 -0.461 1.00 12.13 H new ATOM 0 HB3 LYS A 44 -6.884 -1.337 -0.317 1.00 12.13 H new ATOM 0 HG2 LYS A 44 -7.433 0.159 -2.906 1.00 73.35 H new ATOM 0 HG3 LYS A 44 -5.868 -0.427 -2.379 1.00 73.35 H new ATOM 0 HD2 LYS A 44 -8.309 -2.151 -2.964 1.00 43.14 H new ATOM 0 HD3 LYS A 44 -6.909 -1.972 -4.003 1.00 43.14 H new ATOM 0 HE2 LYS A 44 -6.931 -3.166 -1.201 1.00 44.52 H new ATOM 0 HE3 LYS A 44 -6.755 -4.053 -2.703 1.00 44.52 H new ATOM 0 HZ1 LYS A 44 -4.603 -3.777 -1.829 1.00 42.15 H new ATOM 0 HZ2 LYS A 44 -4.706 -2.666 -3.109 1.00 42.15 H new ATOM 0 HZ3 LYS A 44 -4.839 -2.127 -1.504 1.00 42.15 H new ATOM 171 N CYS A 45 -9.509 0.247 1.399 1.00 23.24 N ATOM 172 CA CYS A 45 -9.855 0.266 2.815 1.00 55.41 C ATOM 173 C CYS A 45 -11.369 0.307 3.004 1.00 40.23 C ATOM 174 O CYS A 45 -11.866 0.819 4.007 1.00 70.21 O ATOM 175 CB CYS A 45 -9.211 1.470 3.503 1.00 71.51 C ATOM 176 SG CYS A 45 -7.409 1.323 3.726 1.00 5.35 S ATOM 0 H CYS A 45 -9.474 1.168 0.961 1.00 23.24 H new ATOM 0 HA CYS A 45 -9.474 -0.649 3.269 1.00 55.41 H new ATOM 0 HB2 CYS A 45 -9.422 2.365 2.918 1.00 71.51 H new ATOM 0 HB3 CYS A 45 -9.677 1.610 4.478 1.00 71.51 H new ATOM 181 N ALA A 46 -12.096 -0.236 2.034 1.00 4.04 N ATOM 182 CA ALA A 46 -13.553 -0.264 2.095 1.00 63.34 C ATOM 183 C ALA A 46 -14.047 -1.472 2.882 1.00 13.21 C ATOM 184 O ALA A 46 -14.882 -1.344 3.778 1.00 53.30 O ATOM 185 CB ALA A 46 -14.139 -0.271 0.690 1.00 43.03 C ATOM 0 H ALA A 46 -11.701 -0.663 1.196 1.00 4.04 H new ATOM 0 HA ALA A 46 -13.888 0.635 2.613 1.00 63.34 H new ATOM 0 HB1 ALA A 46 -15.227 -0.292 0.750 1.00 43.03 H new ATOM 0 HB2 ALA A 46 -13.822 0.627 0.159 1.00 43.03 H new ATOM 0 HB3 ALA A 46 -13.788 -1.153 0.154 1.00 43.03 H new ATOM 191 N LYS A 47 -13.527 -2.647 2.543 1.00 3.43 N ATOM 192 CA LYS A 47 -13.913 -3.880 3.218 1.00 54.44 C ATOM 193 C LYS A 47 -13.150 -4.045 4.528 1.00 13.30 C ATOM 194 O LYS A 47 -13.685 -4.563 5.508 1.00 24.14 O ATOM 195 CB LYS A 47 -13.657 -5.084 2.311 1.00 55.34 C ATOM 196 CG LYS A 47 -14.814 -5.400 1.377 1.00 44.50 C ATOM 197 CD LYS A 47 -15.962 -6.067 2.118 1.00 42.34 C ATOM 198 CE LYS A 47 -16.869 -6.830 1.166 1.00 61.33 C ATOM 199 NZ LYS A 47 -16.346 -8.194 0.873 1.00 5.10 N ATOM 0 H LYS A 47 -12.836 -2.771 1.803 1.00 3.43 H new ATOM 0 HA LYS A 47 -14.978 -3.823 3.443 1.00 54.44 H new ATOM 0 HB2 LYS A 47 -12.762 -4.897 1.717 1.00 55.34 H new ATOM 0 HB3 LYS A 47 -13.452 -5.957 2.930 1.00 55.34 H new ATOM 0 HG2 LYS A 47 -15.167 -4.481 0.909 1.00 44.50 H new ATOM 0 HG3 LYS A 47 -14.468 -6.053 0.576 1.00 44.50 H new ATOM 0 HD2 LYS A 47 -15.564 -6.749 2.869 1.00 42.34 H new ATOM 0 HD3 LYS A 47 -16.542 -5.312 2.649 1.00 42.34 H new ATOM 0 HE2 LYS A 47 -17.866 -6.909 1.600 1.00 61.33 H new ATOM 0 HE3 LYS A 47 -16.970 -6.272 0.235 1.00 61.33 H new ATOM 0 HZ1 LYS A 47 -16.993 -8.681 0.221 1.00 5.10 H new ATOM 0 HZ2 LYS A 47 -15.405 -8.119 0.436 1.00 5.10 H new ATOM 0 HZ3 LYS A 47 -16.274 -8.736 1.758 1.00 5.10 H new ATOM 213 N ASP A 48 -11.899 -3.600 4.539 1.00 74.22 N ATOM 214 CA ASP A 48 -11.063 -3.697 5.730 1.00 20.52 C ATOM 215 C ASP A 48 -9.727 -2.991 5.515 1.00 63.31 C ATOM 216 O ASP A 48 -9.226 -2.918 4.393 1.00 41.14 O ATOM 217 CB ASP A 48 -10.826 -5.162 6.095 1.00 1.12 C ATOM 218 CG ASP A 48 -9.767 -5.328 7.167 1.00 75.44 C ATOM 219 OD1 ASP A 48 -10.050 -4.998 8.338 1.00 0.11 O ATOM 220 OD2 ASP A 48 -8.655 -5.790 6.835 1.00 44.23 O ATOM 0 H ASP A 48 -11.441 -3.168 3.736 1.00 74.22 H new ATOM 0 HA ASP A 48 -11.585 -3.206 6.551 1.00 20.52 H new ATOM 0 HB2 ASP A 48 -11.761 -5.603 6.441 1.00 1.12 H new ATOM 0 HB3 ASP A 48 -10.525 -5.711 5.203 1.00 1.12 H new ATOM 225 N CYS A 49 -9.157 -2.473 6.597 1.00 75.42 N ATOM 226 CA CYS A 49 -7.880 -1.771 6.528 1.00 24.40 C ATOM 227 C CYS A 49 -6.761 -2.719 6.110 1.00 11.12 C ATOM 228 O CYS A 49 -6.231 -3.472 6.929 1.00 13.33 O ATOM 229 CB CYS A 49 -7.550 -1.138 7.881 1.00 74.44 C ATOM 230 SG CYS A 49 -6.142 0.018 7.835 1.00 73.42 S ATOM 0 H CYS A 49 -9.559 -2.526 7.533 1.00 75.42 H new ATOM 0 HA CYS A 49 -7.965 -0.985 5.778 1.00 24.40 H new ATOM 0 HB2 CYS A 49 -8.430 -0.609 8.247 1.00 74.44 H new ATOM 0 HB3 CYS A 49 -7.333 -1.930 8.598 1.00 74.44 H new ATOM 235 N VAL A 50 -6.405 -2.679 4.830 1.00 23.42 N ATOM 236 CA VAL A 50 -5.348 -3.533 4.303 1.00 44.11 C ATOM 237 C VAL A 50 -4.001 -2.820 4.329 1.00 63.34 C ATOM 238 O VAL A 50 -3.217 -2.916 3.384 1.00 42.44 O ATOM 239 CB VAL A 50 -5.653 -3.978 2.859 1.00 70.22 C ATOM 240 CG1 VAL A 50 -6.945 -4.779 2.810 1.00 65.33 C ATOM 241 CG2 VAL A 50 -5.727 -2.772 1.936 1.00 34.42 C ATOM 0 H VAL A 50 -6.834 -2.064 4.139 1.00 23.42 H new ATOM 0 HA VAL A 50 -5.303 -4.413 4.945 1.00 44.11 H new ATOM 0 HB VAL A 50 -4.843 -4.621 2.515 1.00 70.22 H new ATOM 0 HG11 VAL A 50 -7.145 -5.085 1.783 1.00 65.33 H new ATOM 0 HG12 VAL A 50 -6.849 -5.663 3.440 1.00 65.33 H new ATOM 0 HG13 VAL A 50 -7.769 -4.164 3.172 1.00 65.33 H new ATOM 0 HG21 VAL A 50 -5.943 -3.104 0.920 1.00 34.42 H new ATOM 0 HG22 VAL A 50 -6.518 -2.102 2.275 1.00 34.42 H new ATOM 0 HG23 VAL A 50 -4.774 -2.244 1.950 1.00 34.42 H new ATOM 251 N CYS A 51 -3.738 -2.104 5.417 1.00 61.11 N ATOM 252 CA CYS A 51 -2.485 -1.374 5.568 1.00 30.24 C ATOM 253 C CYS A 51 -1.645 -1.961 6.698 1.00 51.52 C ATOM 254 O CYS A 51 -1.615 -1.427 7.807 1.00 24.14 O ATOM 255 CB CYS A 51 -2.763 0.106 5.841 1.00 62.45 C ATOM 256 SG CYS A 51 -4.072 0.822 4.795 1.00 65.42 S ATOM 0 H CYS A 51 -4.376 -2.014 6.207 1.00 61.11 H new ATOM 0 HA CYS A 51 -1.925 -1.467 4.637 1.00 30.24 H new ATOM 0 HB2 CYS A 51 -3.043 0.225 6.888 1.00 62.45 H new ATOM 0 HB3 CYS A 51 -1.843 0.671 5.691 1.00 62.45 H new ATOM 261 N LYS A 52 -0.964 -3.064 6.409 1.00 3.10 N ATOM 262 CA LYS A 52 -0.121 -3.724 7.399 1.00 44.41 C ATOM 263 C LYS A 52 1.134 -2.905 7.680 1.00 4.13 C ATOM 264 O LYS A 52 1.773 -2.394 6.761 1.00 52.33 O ATOM 265 CB LYS A 52 0.270 -5.124 6.914 1.00 74.51 C ATOM 266 CG LYS A 52 -0.740 -6.198 7.282 1.00 44.24 C ATOM 267 CD LYS A 52 -1.954 -6.157 6.371 1.00 51.15 C ATOM 268 CE LYS A 52 -3.057 -5.288 6.952 1.00 15.24 C ATOM 269 NZ LYS A 52 -3.978 -6.069 7.824 1.00 22.25 N ATOM 0 H LYS A 52 -0.979 -3.520 5.497 1.00 3.10 H new ATOM 0 HA LYS A 52 -0.691 -3.811 8.324 1.00 44.41 H new ATOM 0 HB2 LYS A 52 0.389 -5.104 5.831 1.00 74.51 H new ATOM 0 HB3 LYS A 52 1.239 -5.388 7.336 1.00 74.51 H new ATOM 0 HG2 LYS A 52 -0.269 -7.179 7.218 1.00 44.24 H new ATOM 0 HG3 LYS A 52 -1.056 -6.063 8.317 1.00 44.24 H new ATOM 0 HD2 LYS A 52 -1.664 -5.773 5.393 1.00 51.15 H new ATOM 0 HD3 LYS A 52 -2.329 -7.169 6.217 1.00 51.15 H new ATOM 0 HE2 LYS A 52 -2.614 -4.475 7.528 1.00 15.24 H new ATOM 0 HE3 LYS A 52 -3.625 -4.831 6.141 1.00 15.24 H new ATOM 0 HZ1 LYS A 52 -4.716 -5.440 8.201 1.00 22.25 H new ATOM 0 HZ2 LYS A 52 -4.421 -6.829 7.269 1.00 22.25 H new ATOM 0 HZ3 LYS A 52 -3.441 -6.484 8.612 1.00 22.25 H new ATOM 283 N GLY A 53 1.481 -2.782 8.958 1.00 25.34 N ATOM 284 CA GLY A 53 2.659 -2.024 9.338 1.00 21.50 C ATOM 285 C GLY A 53 3.927 -2.577 8.720 1.00 1.04 C ATOM 286 O GLY A 53 4.304 -3.720 8.974 1.00 41.44 O ATOM 0 H GLY A 53 0.967 -3.194 9.737 1.00 25.34 H new ATOM 0 HA2 GLY A 53 2.533 -0.985 9.033 1.00 21.50 H new ATOM 0 HA3 GLY A 53 2.756 -2.028 10.424 1.00 21.50 H new ATOM 290 N GLY A 54 4.590 -1.762 7.904 1.00 2.40 N ATOM 291 CA GLY A 54 5.817 -2.195 7.259 1.00 13.02 C ATOM 292 C GLY A 54 7.032 -1.439 7.759 1.00 62.41 C ATOM 293 O GLY A 54 7.080 -1.026 8.917 1.00 75.35 O ATOM 0 H GLY A 54 4.300 -0.811 7.678 1.00 2.40 H new ATOM 0 HA2 GLY A 54 5.959 -3.261 7.434 1.00 13.02 H new ATOM 0 HA3 GLY A 54 5.726 -2.058 6.182 1.00 13.02 H new ATOM 297 N GLU A 55 8.016 -1.259 6.884 1.00 54.20 N ATOM 298 CA GLU A 55 9.238 -0.551 7.245 1.00 30.23 C ATOM 299 C GLU A 55 8.969 0.940 7.430 1.00 33.45 C ATOM 300 O GLU A 55 8.358 1.581 6.576 1.00 64.35 O ATOM 301 CB GLU A 55 10.310 -0.757 6.173 1.00 15.24 C ATOM 302 CG GLU A 55 11.641 -0.105 6.508 1.00 63.01 C ATOM 303 CD GLU A 55 12.495 0.142 5.280 1.00 73.31 C ATOM 304 OE1 GLU A 55 12.879 -0.842 4.616 1.00 44.44 O ATOM 305 OE2 GLU A 55 12.780 1.322 4.985 1.00 74.55 O ATOM 0 H GLU A 55 7.991 -1.593 5.921 1.00 54.20 H new ATOM 0 HA GLU A 55 9.597 -0.958 8.190 1.00 30.23 H new ATOM 0 HB2 GLU A 55 10.465 -1.826 6.028 1.00 15.24 H new ATOM 0 HB3 GLU A 55 9.947 -0.356 5.227 1.00 15.24 H new ATOM 0 HG2 GLU A 55 11.460 0.842 7.016 1.00 63.01 H new ATOM 0 HG3 GLU A 55 12.188 -0.741 7.204 1.00 63.01 H new ATOM 312 N ALA A 56 9.427 1.483 8.552 1.00 22.32 N ATOM 313 CA ALA A 56 9.237 2.898 8.850 1.00 53.23 C ATOM 314 C ALA A 56 10.313 3.409 9.801 1.00 43.31 C ATOM 315 O ALA A 56 10.554 2.819 10.854 1.00 53.40 O ATOM 316 CB ALA A 56 7.854 3.132 9.439 1.00 22.24 C ATOM 0 H ALA A 56 9.933 0.965 9.271 1.00 22.32 H new ATOM 0 HA ALA A 56 9.321 3.455 7.917 1.00 53.23 H new ATOM 0 HB1 ALA A 56 7.726 4.192 9.657 1.00 22.24 H new ATOM 0 HB2 ALA A 56 7.095 2.814 8.724 1.00 22.24 H new ATOM 0 HB3 ALA A 56 7.748 2.557 10.359 1.00 22.24 H new ATOM 322 N ALA A 57 10.958 4.507 9.423 1.00 40.22 N ATOM 323 CA ALA A 57 12.008 5.098 10.244 1.00 13.55 C ATOM 324 C ALA A 57 11.506 6.345 10.965 1.00 45.34 C ATOM 325 O ALA A 57 11.928 6.638 12.082 1.00 73.34 O ATOM 326 CB ALA A 57 13.221 5.431 9.390 1.00 41.51 C ATOM 0 H ALA A 57 10.772 5.006 8.553 1.00 40.22 H new ATOM 0 HA ALA A 57 12.299 4.367 10.999 1.00 13.55 H new ATOM 0 HB1 ALA A 57 13.997 5.872 10.016 1.00 41.51 H new ATOM 0 HB2 ALA A 57 13.601 4.520 8.928 1.00 41.51 H new ATOM 0 HB3 ALA A 57 12.935 6.140 8.613 1.00 41.51 H new ATOM 332 N GLU A 58 10.604 7.073 10.315 1.00 53.31 N ATOM 333 CA GLU A 58 10.046 8.290 10.895 1.00 55.15 C ATOM 334 C GLU A 58 8.522 8.272 10.838 1.00 73.25 C ATOM 335 O GLU A 58 7.863 9.232 11.235 1.00 43.10 O ATOM 336 CB GLU A 58 10.580 9.523 10.160 1.00 13.23 C ATOM 337 CG GLU A 58 12.080 9.715 10.305 1.00 14.35 C ATOM 338 CD GLU A 58 12.549 11.058 9.778 1.00 51.21 C ATOM 339 OE1 GLU A 58 12.764 11.173 8.554 1.00 21.02 O ATOM 340 OE2 GLU A 58 12.702 11.993 10.591 1.00 2.33 O ATOM 0 H GLU A 58 10.244 6.843 9.389 1.00 53.31 H new ATOM 0 HA GLU A 58 10.352 8.337 11.940 1.00 55.15 H new ATOM 0 HB2 GLU A 58 10.333 9.440 9.102 1.00 13.23 H new ATOM 0 HB3 GLU A 58 10.070 10.410 10.537 1.00 13.23 H new ATOM 0 HG2 GLU A 58 12.354 9.625 11.356 1.00 14.35 H new ATOM 0 HG3 GLU A 58 12.598 8.918 9.771 1.00 14.35 H new ATOM 347 N ALA A 59 7.969 7.171 10.339 1.00 74.42 N ATOM 348 CA ALA A 59 6.522 7.025 10.231 1.00 25.54 C ATOM 349 C ALA A 59 5.901 8.223 9.521 1.00 70.23 C ATOM 350 O ALA A 59 4.759 8.592 9.792 1.00 61.12 O ATOM 351 CB ALA A 59 5.904 6.848 11.610 1.00 63.10 C ATOM 0 H ALA A 59 8.501 6.368 10.003 1.00 74.42 H new ATOM 0 HA ALA A 59 6.315 6.135 9.636 1.00 25.54 H new ATOM 0 HB1 ALA A 59 4.824 6.740 11.513 1.00 63.10 H new ATOM 0 HB2 ALA A 59 6.317 5.956 12.082 1.00 63.10 H new ATOM 0 HB3 ALA A 59 6.128 7.720 12.224 1.00 63.10 H new ATOM 357 N GLU A 60 6.661 8.826 8.612 1.00 2.41 N ATOM 358 CA GLU A 60 6.185 9.984 7.865 1.00 13.22 C ATOM 359 C GLU A 60 6.431 9.806 6.370 1.00 73.32 C ATOM 360 O GLU A 60 7.491 10.168 5.858 1.00 21.13 O ATOM 361 CB GLU A 60 6.875 11.257 8.359 1.00 61.55 C ATOM 362 CG GLU A 60 6.533 12.491 7.542 1.00 4.52 C ATOM 363 CD GLU A 60 7.025 13.773 8.185 1.00 34.53 C ATOM 364 OE1 GLU A 60 6.407 14.214 9.178 1.00 14.33 O ATOM 365 OE2 GLU A 60 8.028 14.334 7.698 1.00 43.42 O ATOM 0 H GLU A 60 7.609 8.532 8.375 1.00 2.41 H new ATOM 0 HA GLU A 60 5.111 10.074 8.031 1.00 13.22 H new ATOM 0 HB2 GLU A 60 6.596 11.431 9.398 1.00 61.55 H new ATOM 0 HB3 GLU A 60 7.954 11.106 8.339 1.00 61.55 H new ATOM 0 HG2 GLU A 60 6.971 12.397 6.548 1.00 4.52 H new ATOM 0 HG3 GLU A 60 5.452 12.547 7.410 1.00 4.52 H new ATOM 372 N ALA A 61 5.447 9.245 5.676 1.00 41.30 N ATOM 373 CA ALA A 61 5.556 9.020 4.240 1.00 32.43 C ATOM 374 C ALA A 61 4.362 9.612 3.499 1.00 71.30 C ATOM 375 O ALA A 61 4.508 10.162 2.408 1.00 55.13 O ATOM 376 CB ALA A 61 5.676 7.532 3.946 1.00 34.35 C ATOM 0 H ALA A 61 4.565 8.938 6.085 1.00 41.30 H new ATOM 0 HA ALA A 61 6.456 9.523 3.886 1.00 32.43 H new ATOM 0 HB1 ALA A 61 5.757 7.379 2.870 1.00 34.35 H new ATOM 0 HB2 ALA A 61 6.565 7.135 4.437 1.00 34.35 H new ATOM 0 HB3 ALA A 61 4.793 7.015 4.321 1.00 34.35 H new ATOM 382 N GLU A 62 3.182 9.495 4.099 1.00 13.02 N ATOM 383 CA GLU A 62 1.962 10.018 3.494 1.00 41.31 C ATOM 384 C GLU A 62 1.763 9.448 2.093 1.00 20.33 C ATOM 385 O GLU A 62 1.119 10.065 1.244 1.00 14.41 O ATOM 386 CB GLU A 62 2.012 11.546 3.432 1.00 23.01 C ATOM 387 CG GLU A 62 2.146 12.206 4.794 1.00 3.25 C ATOM 388 CD GLU A 62 2.771 13.585 4.716 1.00 32.25 C ATOM 389 OE1 GLU A 62 2.840 14.143 3.601 1.00 75.34 O ATOM 390 OE2 GLU A 62 3.190 14.107 5.770 1.00 11.41 O ATOM 0 H GLU A 62 3.044 9.043 5.003 1.00 13.02 H new ATOM 0 HA GLU A 62 1.119 9.714 4.115 1.00 41.31 H new ATOM 0 HB2 GLU A 62 2.852 11.849 2.807 1.00 23.01 H new ATOM 0 HB3 GLU A 62 1.106 11.911 2.948 1.00 23.01 H new ATOM 0 HG2 GLU A 62 1.161 12.283 5.254 1.00 3.25 H new ATOM 0 HG3 GLU A 62 2.752 11.573 5.442 1.00 3.25 H new ATOM 397 N LYS A 63 2.321 8.265 1.856 1.00 55.23 N ATOM 398 CA LYS A 63 2.204 7.609 0.559 1.00 52.22 C ATOM 399 C LYS A 63 1.897 6.124 0.726 1.00 62.10 C ATOM 400 O LYS A 63 2.805 5.302 0.853 1.00 54.52 O ATOM 401 CB LYS A 63 3.496 7.786 -0.243 1.00 63.20 C ATOM 402 CG LYS A 63 3.275 7.878 -1.742 1.00 25.43 C ATOM 403 CD LYS A 63 2.857 9.279 -2.159 1.00 71.41 C ATOM 404 CE LYS A 63 4.062 10.146 -2.485 1.00 74.32 C ATOM 405 NZ LYS A 63 4.532 10.911 -1.297 1.00 11.33 N ATOM 0 H LYS A 63 2.859 7.741 2.546 1.00 55.23 H new ATOM 0 HA LYS A 63 1.380 8.074 0.018 1.00 52.22 H new ATOM 0 HB2 LYS A 63 4.003 8.689 0.097 1.00 63.20 H new ATOM 0 HB3 LYS A 63 4.161 6.948 -0.033 1.00 63.20 H new ATOM 0 HG2 LYS A 63 4.191 7.600 -2.264 1.00 25.43 H new ATOM 0 HG3 LYS A 63 2.508 7.164 -2.042 1.00 25.43 H new ATOM 0 HD2 LYS A 63 2.203 9.221 -3.029 1.00 71.41 H new ATOM 0 HD3 LYS A 63 2.281 9.742 -1.358 1.00 71.41 H new ATOM 0 HE2 LYS A 63 4.872 9.518 -2.856 1.00 74.32 H new ATOM 0 HE3 LYS A 63 3.804 10.840 -3.285 1.00 74.32 H new ATOM 0 HZ1 LYS A 63 5.021 11.774 -1.611 1.00 11.33 H new ATOM 0 HZ2 LYS A 63 3.716 11.171 -0.706 1.00 11.33 H new ATOM 0 HZ3 LYS A 63 5.188 10.324 -0.743 1.00 11.33 H new ATOM 419 N CYS A 64 0.611 5.788 0.721 1.00 32.42 N ATOM 420 CA CYS A 64 0.184 4.402 0.871 1.00 4.35 C ATOM 421 C CYS A 64 0.895 3.501 -0.133 1.00 44.13 C ATOM 422 O CYS A 64 0.655 3.585 -1.338 1.00 13.44 O ATOM 423 CB CYS A 64 -1.331 4.291 0.687 1.00 52.31 C ATOM 424 SG CYS A 64 -2.251 4.023 2.237 1.00 23.43 S ATOM 0 H CYS A 64 -0.153 6.456 0.615 1.00 32.42 H new ATOM 0 HA CYS A 64 0.447 4.074 1.877 1.00 4.35 H new ATOM 0 HB2 CYS A 64 -1.696 5.202 0.213 1.00 52.31 H new ATOM 0 HB3 CYS A 64 -1.544 3.469 0.004 1.00 52.31 H new ATOM 429 N SER A 65 1.773 2.639 0.370 1.00 71.25 N ATOM 430 CA SER A 65 2.523 1.725 -0.483 1.00 4.24 C ATOM 431 C SER A 65 1.811 0.380 -0.597 1.00 55.10 C ATOM 432 O SER A 65 2.409 -0.621 -0.992 1.00 14.35 O ATOM 433 CB SER A 65 3.936 1.522 0.068 1.00 73.51 C ATOM 434 OG SER A 65 3.901 1.128 1.429 1.00 13.14 O ATOM 0 H SER A 65 1.982 2.555 1.365 1.00 71.25 H new ATOM 0 HA SER A 65 2.589 2.167 -1.477 1.00 4.24 H new ATOM 0 HB2 SER A 65 4.454 0.764 -0.520 1.00 73.51 H new ATOM 0 HB3 SER A 65 4.505 2.446 -0.032 1.00 73.51 H new ATOM 0 HG SER A 65 4.816 1.003 1.757 1.00 13.14 H new ATOM 440 N CYS A 66 0.529 0.365 -0.246 1.00 2.21 N ATOM 441 CA CYS A 66 -0.266 -0.856 -0.307 1.00 25.02 C ATOM 442 C CYS A 66 -1.631 -0.584 -0.933 1.00 74.23 C ATOM 443 O CYS A 66 -2.505 -1.451 -0.941 1.00 73.51 O ATOM 444 CB CYS A 66 -0.443 -1.444 1.094 1.00 64.23 C ATOM 445 SG CYS A 66 -0.399 -0.208 2.431 1.00 40.12 S ATOM 0 H CYS A 66 0.019 1.184 0.084 1.00 2.21 H new ATOM 0 HA CYS A 66 0.264 -1.575 -0.931 1.00 25.02 H new ATOM 0 HB2 CYS A 66 -1.394 -1.975 1.136 1.00 64.23 H new ATOM 0 HB3 CYS A 66 0.341 -2.181 1.269 1.00 64.23 H new ATOM 450 N CYS A 67 -1.806 0.625 -1.456 1.00 12.21 N ATOM 451 CA CYS A 67 -3.063 1.011 -2.085 1.00 55.21 C ATOM 452 C CYS A 67 -2.818 1.968 -3.248 1.00 41.32 C ATOM 453 O CYS A 67 -3.460 3.013 -3.350 1.00 62.04 O ATOM 454 CB CYS A 67 -3.989 1.667 -1.058 1.00 13.25 C ATOM 455 SG CYS A 67 -4.449 0.579 0.329 1.00 13.22 S ATOM 0 H CYS A 67 -1.093 1.354 -1.457 1.00 12.21 H new ATOM 0 HA CYS A 67 -3.539 0.110 -2.473 1.00 55.21 H new ATOM 0 HB2 CYS A 67 -3.501 2.557 -0.661 1.00 13.25 H new ATOM 0 HB3 CYS A 67 -4.897 1.999 -1.562 1.00 13.25 H new ATOM 460 N GLN A 68 -1.885 1.602 -4.121 1.00 22.50 N ATOM 461 CA GLN A 68 -1.555 2.428 -5.277 1.00 65.11 C ATOM 462 C GLN A 68 -2.801 2.731 -6.103 1.00 33.31 C ATOM 463 O GLN A 68 -2.995 3.878 -6.500 1.00 24.13 O ATOM 464 CB GLN A 68 -0.510 1.729 -6.148 1.00 40.02 C ATOM 465 CG GLN A 68 -0.988 0.410 -6.733 1.00 73.33 C ATOM 466 CD GLN A 68 -0.667 -0.775 -5.842 1.00 61.13 C ATOM 467 OE1 GLN A 68 -0.321 -0.610 -4.671 1.00 62.33 O ATOM 468 NE2 GLN A 68 -0.782 -1.978 -6.392 1.00 21.35 N ATOM 0 H GLN A 68 -1.345 0.740 -4.050 1.00 22.50 H new ATOM 0 HA GLN A 68 -1.144 3.370 -4.913 1.00 65.11 H new ATOM 0 HB2 GLN A 68 -0.224 2.395 -6.962 1.00 40.02 H new ATOM 0 HB3 GLN A 68 0.385 1.549 -5.553 1.00 40.02 H new ATOM 0 HG2 GLN A 68 -2.065 0.457 -6.894 1.00 73.33 H new ATOM 0 HG3 GLN A 68 -0.526 0.261 -7.709 1.00 73.33 H new ATOM 0 HE21 GLN A 68 -1.072 -2.068 -7.366 1.00 21.35 H new ATOM 0 HE22 GLN A 68 -0.581 -2.812 -5.841 1.00 21.35 H new TER 477 GLN A 68 HETATM 478 CD CD A 69 -7.378 2.027 6.425 1.00 53.40 CD HETATM 479 CD CD A 70 -3.937 3.540 4.946 1.00 54.34 CD HETATM 480 CD CD A 71 -6.133 2.475 1.569 1.00 72.53 CD HETATM 481 CD CD A 72 -2.694 1.258 2.323 1.00 70.35 CD