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+ -158:sc= -0.035 (180deg=-0.421) USER MOD Single : A 33 SER OG : rot 122:sc= 0.00428 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ -161:sc= -0.0519 (180deg=-0.355) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 -15.277 8.484 9.402 1.00 71.30 N ATOM 2 CA LYS A 32 -14.119 8.169 10.232 1.00 20.22 C ATOM 3 C LYS A 32 -13.125 7.296 9.472 1.00 65.43 C ATOM 4 O LYS A 32 -13.483 6.237 8.956 1.00 35.54 O ATOM 5 CB LYS A 32 -14.562 7.460 11.514 1.00 2.12 C ATOM 6 CG LYS A 32 -14.968 8.411 12.626 1.00 1.43 C ATOM 7 CD LYS A 32 -16.028 7.796 13.526 1.00 63.42 C ATOM 8 CE LYS A 32 -15.453 6.675 14.378 1.00 14.21 C ATOM 9 NZ LYS A 32 -15.559 5.354 13.700 1.00 64.25 N ATOM 0 HA LYS A 32 -13.626 9.105 10.494 1.00 20.22 H new ATOM 0 HB2 LYS A 32 -15.401 6.803 11.285 1.00 2.12 H new ATOM 0 HB3 LYS A 32 -13.749 6.826 11.868 1.00 2.12 H new ATOM 0 HG2 LYS A 32 -14.092 8.673 13.220 1.00 1.43 H new ATOM 0 HG3 LYS A 32 -15.349 9.336 12.194 1.00 1.43 H new ATOM 0 HD2 LYS A 32 -16.450 8.566 14.172 1.00 63.42 H new ATOM 0 HD3 LYS A 32 -16.845 7.409 12.916 1.00 63.42 H new ATOM 0 HE2 LYS A 32 -14.407 6.887 14.599 1.00 14.21 H new ATOM 0 HE3 LYS A 32 -15.979 6.637 15.332 1.00 14.21 H new ATOM 0 HZ1 LYS A 32 -15.517 4.595 14.410 1.00 64.25 H new ATOM 0 HZ2 LYS A 32 -16.462 5.299 13.187 1.00 64.25 H new ATOM 0 HZ3 LYS A 32 -14.772 5.244 13.029 1.00 64.25 H new ATOM 23 N SER A 33 -11.876 7.746 9.411 1.00 43.12 N ATOM 24 CA SER A 33 -10.831 7.007 8.712 1.00 30.22 C ATOM 25 C SER A 33 -10.256 5.909 9.601 1.00 12.12 C ATOM 26 O SER A 33 -10.536 5.853 10.799 1.00 51.34 O ATOM 27 CB SER A 33 -9.715 7.955 8.268 1.00 1.00 C ATOM 28 OG SER A 33 -8.992 8.448 9.382 1.00 41.50 O ATOM 0 H SER A 33 -11.563 8.618 9.837 1.00 43.12 H new ATOM 0 HA SER A 33 -11.276 6.543 7.831 1.00 30.22 H new ATOM 0 HB2 SER A 33 -9.037 7.433 7.593 1.00 1.00 H new ATOM 0 HB3 SER A 33 -10.142 8.788 7.710 1.00 1.00 H new ATOM 0 HG SER A 33 -8.045 8.216 9.286 1.00 41.50 H new ATOM 34 N CYS A 34 -9.450 5.036 9.006 1.00 3.51 N ATOM 35 CA CYS A 34 -8.835 3.938 9.742 1.00 54.51 C ATOM 36 C CYS A 34 -7.321 3.935 9.549 1.00 44.33 C ATOM 37 O CYS A 34 -6.678 2.887 9.609 1.00 52.24 O ATOM 38 CB CYS A 34 -9.420 2.600 9.286 1.00 23.33 C ATOM 39 SG CYS A 34 -9.675 2.475 7.486 1.00 43.40 S ATOM 0 H CYS A 34 -9.208 5.068 8.016 1.00 3.51 H new ATOM 0 HA CYS A 34 -9.049 4.079 10.801 1.00 54.51 H new ATOM 0 HB2 CYS A 34 -8.755 1.797 9.605 1.00 23.33 H new ATOM 0 HB3 CYS A 34 -10.374 2.442 9.789 1.00 23.33 H new ATOM 44 N CYS A 35 -6.758 5.116 9.318 1.00 54.24 N ATOM 45 CA CYS A 35 -5.320 5.252 9.117 1.00 1.14 C ATOM 46 C CYS A 35 -4.942 6.708 8.861 1.00 33.11 C ATOM 47 O CYS A 35 -5.786 7.601 8.931 1.00 72.25 O ATOM 48 CB CYS A 35 -4.863 4.381 7.944 1.00 33.10 C ATOM 49 SG CYS A 35 -5.895 4.543 6.452 1.00 34.24 S ATOM 0 H CYS A 35 -7.276 5.993 9.265 1.00 54.24 H new ATOM 0 HA CYS A 35 -4.818 4.919 10.025 1.00 1.14 H new ATOM 0 HB2 CYS A 35 -3.835 4.640 7.692 1.00 33.10 H new ATOM 0 HB3 CYS A 35 -4.860 3.338 8.259 1.00 33.10 H new ATOM 54 N SER A 36 -3.667 6.939 8.564 1.00 53.54 N ATOM 55 CA SER A 36 -3.175 8.286 8.300 1.00 33.42 C ATOM 56 C SER A 36 -2.387 8.331 6.995 1.00 74.13 C ATOM 57 O SER A 36 -1.540 9.204 6.797 1.00 50.35 O ATOM 58 CB SER A 36 -2.297 8.767 9.457 1.00 53.34 C ATOM 59 OG SER A 36 -2.346 10.178 9.583 1.00 44.23 O ATOM 0 H SER A 36 -2.956 6.210 8.500 1.00 53.54 H new ATOM 0 HA SER A 36 -4.035 8.949 8.207 1.00 33.42 H new ATOM 0 HB2 SER A 36 -2.629 8.304 10.386 1.00 53.34 H new ATOM 0 HB3 SER A 36 -1.267 8.449 9.293 1.00 53.34 H new ATOM 0 HG SER A 36 -1.778 10.460 10.330 1.00 44.23 H new ATOM 65 N CYS A 37 -2.671 7.385 6.106 1.00 72.11 N ATOM 66 CA CYS A 37 -1.989 7.314 4.819 1.00 25.44 C ATOM 67 C CYS A 37 -2.994 7.194 3.678 1.00 64.34 C ATOM 68 O CYS A 37 -2.614 7.089 2.511 1.00 4.34 O ATOM 69 CB CYS A 37 -1.026 6.125 4.794 1.00 43.43 C ATOM 70 SG CYS A 37 -1.551 4.721 5.827 1.00 3.34 S ATOM 0 H CYS A 37 -3.369 6.656 6.253 1.00 72.11 H new ATOM 0 HA CYS A 37 -1.422 8.235 4.684 1.00 25.44 H new ATOM 0 HB2 CYS A 37 -0.914 5.783 3.765 1.00 43.43 H new ATOM 0 HB3 CYS A 37 -0.044 6.460 5.127 1.00 43.43 H new ATOM 75 N CYS A 38 -4.277 7.210 4.023 1.00 73.55 N ATOM 76 CA CYS A 38 -5.338 7.102 3.028 1.00 1.20 C ATOM 77 C CYS A 38 -6.558 7.918 3.444 1.00 42.31 C ATOM 78 O CYS A 38 -6.789 8.178 4.624 1.00 33.33 O ATOM 79 CB CYS A 38 -5.734 5.637 2.831 1.00 65.43 C ATOM 80 SG CYS A 38 -4.381 4.576 2.229 1.00 73.10 S ATOM 0 H CYS A 38 -4.607 7.297 4.984 1.00 73.55 H new ATOM 0 HA CYS A 38 -4.960 7.499 2.086 1.00 1.20 H new ATOM 0 HB2 CYS A 38 -6.099 5.240 3.778 1.00 65.43 H new ATOM 0 HB3 CYS A 38 -6.562 5.587 2.124 1.00 65.43 H new ATOM 85 N PRO A 39 -7.358 8.333 2.451 1.00 20.41 N ATOM 86 CA PRO A 39 -8.568 9.126 2.687 1.00 73.01 C ATOM 87 C PRO A 39 -9.668 8.316 3.366 1.00 3.13 C ATOM 88 O PRO A 39 -9.489 7.135 3.662 1.00 2.53 O ATOM 89 CB PRO A 39 -9.002 9.542 1.280 1.00 2.10 C ATOM 90 CG PRO A 39 -8.436 8.494 0.384 1.00 52.23 C ATOM 91 CD PRO A 39 -7.143 8.061 1.019 1.00 5.42 C ATOM 0 HA PRO A 39 -8.380 9.967 3.355 1.00 73.01 H new ATOM 0 HB2 PRO A 39 -10.088 9.589 1.198 1.00 2.10 H new ATOM 0 HB3 PRO A 39 -8.620 10.530 1.024 1.00 2.10 H new ATOM 0 HG2 PRO A 39 -9.123 7.653 0.284 1.00 52.23 H new ATOM 0 HG3 PRO A 39 -8.266 8.887 -0.618 1.00 52.23 H new ATOM 0 HD2 PRO A 39 -6.939 7.006 0.837 1.00 5.42 H new ATOM 0 HD3 PRO A 39 -6.295 8.622 0.626 1.00 5.42 H new ATOM 99 N ALA A 40 -10.805 8.959 3.610 1.00 20.15 N ATOM 100 CA ALA A 40 -11.934 8.298 4.252 1.00 50.51 C ATOM 101 C ALA A 40 -12.912 7.753 3.217 1.00 44.44 C ATOM 102 O ALA A 40 -14.089 7.542 3.512 1.00 70.24 O ATOM 103 CB ALA A 40 -12.641 9.257 5.196 1.00 61.30 C ATOM 0 H ALA A 40 -10.969 9.937 3.373 1.00 20.15 H new ATOM 0 HA ALA A 40 -11.550 7.457 4.829 1.00 50.51 H new ATOM 0 HB1 ALA A 40 -13.482 8.749 5.668 1.00 61.30 H new ATOM 0 HB2 ALA A 40 -11.943 9.593 5.963 1.00 61.30 H new ATOM 0 HB3 ALA A 40 -13.005 10.117 4.635 1.00 61.30 H new ATOM 109 N GLU A 41 -12.419 7.529 2.003 1.00 15.24 N ATOM 110 CA GLU A 41 -13.251 7.011 0.924 1.00 13.03 C ATOM 111 C GLU A 41 -12.501 5.954 0.118 1.00 31.55 C ATOM 112 O GLU A 41 -12.955 5.531 -0.947 1.00 3.21 O ATOM 113 CB GLU A 41 -13.699 8.148 0.003 1.00 2.12 C ATOM 114 CG GLU A 41 -12.566 8.754 -0.809 1.00 14.43 C ATOM 115 CD GLU A 41 -12.828 10.199 -1.186 1.00 41.02 C ATOM 116 OE1 GLU A 41 -13.497 10.904 -0.402 1.00 54.05 O ATOM 117 OE2 GLU A 41 -12.363 10.625 -2.264 1.00 12.14 O ATOM 0 H GLU A 41 -11.447 7.698 1.742 1.00 15.24 H new ATOM 0 HA GLU A 41 -14.131 6.547 1.370 1.00 13.03 H new ATOM 0 HB2 GLU A 41 -14.463 7.773 -0.678 1.00 2.12 H new ATOM 0 HB3 GLU A 41 -14.163 8.930 0.604 1.00 2.12 H new ATOM 0 HG2 GLU A 41 -11.641 8.694 -0.236 1.00 14.43 H new ATOM 0 HG3 GLU A 41 -12.419 8.167 -1.715 1.00 14.43 H new ATOM 124 N CYS A 42 -11.352 5.531 0.633 1.00 61.13 N ATOM 125 CA CYS A 42 -10.537 4.525 -0.038 1.00 12.23 C ATOM 126 C CYS A 42 -11.291 3.202 -0.151 1.00 35.05 C ATOM 127 O CYS A 42 -11.874 2.725 0.821 1.00 21.02 O ATOM 128 CB CYS A 42 -9.225 4.314 0.719 1.00 21.34 C ATOM 129 SG CYS A 42 -7.968 3.385 -0.218 1.00 21.04 S ATOM 0 H CYS A 42 -10.964 5.869 1.513 1.00 61.13 H new ATOM 0 HA CYS A 42 -10.315 4.884 -1.043 1.00 12.23 H new ATOM 0 HB2 CYS A 42 -8.815 5.286 0.992 1.00 21.34 H new ATOM 0 HB3 CYS A 42 -9.435 3.785 1.648 1.00 21.34 H new ATOM 134 N GLU A 43 -11.271 2.616 -1.344 1.00 3.12 N ATOM 135 CA GLU A 43 -11.952 1.350 -1.583 1.00 11.15 C ATOM 136 C GLU A 43 -11.156 0.185 -1.000 1.00 50.24 C ATOM 137 O GLU A 43 -11.719 -0.714 -0.374 1.00 21.14 O ATOM 138 CB GLU A 43 -12.166 1.135 -3.083 1.00 12.05 C ATOM 139 CG GLU A 43 -13.147 2.114 -3.705 1.00 74.12 C ATOM 140 CD GLU A 43 -14.590 1.773 -3.391 1.00 1.34 C ATOM 141 OE1 GLU A 43 -14.827 0.724 -2.754 1.00 64.12 O ATOM 142 OE2 GLU A 43 -15.484 2.552 -3.781 1.00 74.51 O ATOM 0 H GLU A 43 -10.791 2.998 -2.159 1.00 3.12 H new ATOM 0 HA GLU A 43 -12.922 1.390 -1.087 1.00 11.15 H new ATOM 0 HB2 GLU A 43 -11.207 1.221 -3.594 1.00 12.05 H new ATOM 0 HB3 GLU A 43 -12.526 0.119 -3.248 1.00 12.05 H new ATOM 0 HG2 GLU A 43 -12.929 3.119 -3.345 1.00 74.12 H new ATOM 0 HG3 GLU A 43 -13.007 2.125 -4.786 1.00 74.12 H new ATOM 149 N LYS A 44 -9.845 0.208 -1.209 1.00 1.03 N ATOM 150 CA LYS A 44 -8.970 -0.843 -0.705 1.00 1.54 C ATOM 151 C LYS A 44 -9.104 -0.982 0.807 1.00 14.35 C ATOM 152 O LYS A 44 -8.854 -2.051 1.367 1.00 61.34 O ATOM 153 CB LYS A 44 -7.515 -0.545 -1.075 1.00 20.24 C ATOM 154 CG LYS A 44 -7.134 -1.010 -2.469 1.00 3.01 C ATOM 155 CD LYS A 44 -6.611 -2.436 -2.457 1.00 44.12 C ATOM 156 CE LYS A 44 -7.747 -3.447 -2.483 1.00 33.43 C ATOM 157 NZ LYS A 44 -7.288 -4.786 -2.944 1.00 32.34 N ATOM 0 H LYS A 44 -9.364 0.945 -1.725 1.00 1.03 H new ATOM 0 HA LYS A 44 -9.269 -1.784 -1.166 1.00 1.54 H new ATOM 0 HB2 LYS A 44 -7.342 0.529 -1.000 1.00 20.24 H new ATOM 0 HB3 LYS A 44 -6.859 -1.025 -0.349 1.00 20.24 H new ATOM 0 HG2 LYS A 44 -8.002 -0.945 -3.125 1.00 3.01 H new ATOM 0 HG3 LYS A 44 -6.374 -0.346 -2.880 1.00 3.01 H new ATOM 0 HD2 LYS A 44 -5.962 -2.594 -3.319 1.00 44.12 H new ATOM 0 HD3 LYS A 44 -6.002 -2.594 -1.567 1.00 44.12 H new ATOM 0 HE2 LYS A 44 -8.178 -3.535 -1.486 1.00 33.43 H new ATOM 0 HE3 LYS A 44 -8.538 -3.088 -3.142 1.00 33.43 H new ATOM 0 HZ1 LYS A 44 -8.092 -5.446 -2.948 1.00 32.34 H new ATOM 0 HZ2 LYS A 44 -6.900 -4.708 -3.906 1.00 32.34 H new ATOM 0 HZ3 LYS A 44 -6.551 -5.141 -2.301 1.00 32.34 H new ATOM 171 N CYS A 45 -9.500 0.101 1.464 1.00 3.34 N ATOM 172 CA CYS A 45 -9.669 0.101 2.913 1.00 44.11 C ATOM 173 C CYS A 45 -11.144 -0.014 3.289 1.00 41.14 C ATOM 174 O CYS A 45 -11.483 -0.220 4.454 1.00 64.52 O ATOM 175 CB CYS A 45 -9.074 1.373 3.517 1.00 62.24 C ATOM 176 SG CYS A 45 -7.266 1.319 3.736 1.00 33.13 S ATOM 0 H CYS A 45 -9.711 0.993 1.016 1.00 3.34 H new ATOM 0 HA CYS A 45 -9.142 -0.764 3.315 1.00 44.11 H new ATOM 0 HB2 CYS A 45 -9.326 2.218 2.877 1.00 62.24 H new ATOM 0 HB3 CYS A 45 -9.541 1.555 4.485 1.00 62.24 H new ATOM 181 N ALA A 46 -12.014 0.120 2.294 1.00 13.25 N ATOM 182 CA ALA A 46 -13.452 0.029 2.520 1.00 23.12 C ATOM 183 C ALA A 46 -13.808 -1.237 3.290 1.00 51.41 C ATOM 184 O ALA A 46 -14.362 -1.173 4.388 1.00 35.54 O ATOM 185 CB ALA A 46 -14.197 0.070 1.194 1.00 64.42 C ATOM 0 H ALA A 46 -11.749 0.292 1.324 1.00 13.25 H new ATOM 0 HA ALA A 46 -13.755 0.885 3.122 1.00 23.12 H new ATOM 0 HB1 ALA A 46 -15.269 0.001 1.377 1.00 64.42 H new ATOM 0 HB2 ALA A 46 -13.976 1.006 0.681 1.00 64.42 H new ATOM 0 HB3 ALA A 46 -13.880 -0.768 0.573 1.00 64.42 H new ATOM 191 N LYS A 47 -13.486 -2.388 2.709 1.00 60.44 N ATOM 192 CA LYS A 47 -13.772 -3.670 3.341 1.00 14.40 C ATOM 193 C LYS A 47 -12.994 -3.819 4.644 1.00 45.10 C ATOM 194 O LYS A 47 -13.549 -4.219 5.668 1.00 73.44 O ATOM 195 CB LYS A 47 -13.423 -4.818 2.392 1.00 33.23 C ATOM 196 CG LYS A 47 -14.368 -4.939 1.210 1.00 70.40 C ATOM 197 CD LYS A 47 -15.585 -5.783 1.552 1.00 70.32 C ATOM 198 CE LYS A 47 -15.289 -7.269 1.412 1.00 13.22 C ATOM 199 NZ LYS A 47 -16.248 -8.101 2.191 1.00 75.24 N ATOM 0 H LYS A 47 -13.027 -2.459 1.801 1.00 60.44 H new ATOM 0 HA LYS A 47 -14.837 -3.706 3.568 1.00 14.40 H new ATOM 0 HB2 LYS A 47 -12.408 -4.676 2.022 1.00 33.23 H new ATOM 0 HB3 LYS A 47 -13.431 -5.754 2.950 1.00 33.23 H new ATOM 0 HG2 LYS A 47 -14.689 -3.946 0.897 1.00 70.40 H new ATOM 0 HG3 LYS A 47 -13.841 -5.384 0.366 1.00 70.40 H new ATOM 0 HD2 LYS A 47 -15.903 -5.569 2.572 1.00 70.32 H new ATOM 0 HD3 LYS A 47 -16.413 -5.512 0.897 1.00 70.32 H new ATOM 0 HE2 LYS A 47 -15.335 -7.551 0.360 1.00 13.22 H new ATOM 0 HE3 LYS A 47 -14.273 -7.471 1.752 1.00 13.22 H new ATOM 0 HZ1 LYS A 47 -16.013 -9.107 2.070 1.00 75.24 H new ATOM 0 HZ2 LYS A 47 -16.187 -7.850 3.198 1.00 75.24 H new ATOM 0 HZ3 LYS A 47 -17.215 -7.928 1.849 1.00 75.24 H new ATOM 213 N ASP A 48 -11.707 -3.496 4.600 1.00 0.32 N ATOM 214 CA ASP A 48 -10.852 -3.592 5.778 1.00 55.00 C ATOM 215 C ASP A 48 -9.521 -2.885 5.544 1.00 72.20 C ATOM 216 O ASP A 48 -9.040 -2.805 4.413 1.00 3.35 O ATOM 217 CB ASP A 48 -10.610 -5.057 6.141 1.00 3.41 C ATOM 218 CG ASP A 48 -11.605 -5.574 7.162 1.00 53.41 C ATOM 219 OD1 ASP A 48 -11.726 -4.953 8.239 1.00 20.45 O ATOM 220 OD2 ASP A 48 -12.262 -6.598 6.884 1.00 54.44 O ATOM 0 H ASP A 48 -11.232 -3.165 3.760 1.00 0.32 H new ATOM 0 HA ASP A 48 -11.362 -3.101 6.607 1.00 55.00 H new ATOM 0 HB2 ASP A 48 -10.670 -5.666 5.239 1.00 3.41 H new ATOM 0 HB3 ASP A 48 -9.600 -5.168 6.534 1.00 3.41 H new ATOM 225 N CYS A 49 -8.931 -2.374 6.618 1.00 11.24 N ATOM 226 CA CYS A 49 -7.655 -1.673 6.530 1.00 2.14 C ATOM 227 C CYS A 49 -6.538 -2.626 6.116 1.00 62.52 C ATOM 228 O CYS A 49 -5.996 -3.360 6.941 1.00 40.11 O ATOM 229 CB CYS A 49 -7.314 -1.022 7.872 1.00 75.24 C ATOM 230 SG CYS A 49 -5.914 0.141 7.798 1.00 23.01 S ATOM 0 H CYS A 49 -9.316 -2.432 7.561 1.00 11.24 H new ATOM 0 HA CYS A 49 -7.747 -0.897 5.770 1.00 2.14 H new ATOM 0 HB2 CYS A 49 -8.193 -0.493 8.241 1.00 75.24 H new ATOM 0 HB3 CYS A 49 -7.085 -1.804 8.596 1.00 75.24 H new ATOM 235 N VAL A 50 -6.198 -2.609 4.831 1.00 53.04 N ATOM 236 CA VAL A 50 -5.145 -3.469 4.307 1.00 21.03 C ATOM 237 C VAL A 50 -3.799 -2.754 4.309 1.00 72.14 C ATOM 238 O VAL A 50 -3.023 -2.864 3.359 1.00 31.53 O ATOM 239 CB VAL A 50 -5.464 -3.937 2.874 1.00 32.13 C ATOM 240 CG1 VAL A 50 -6.729 -4.781 2.857 1.00 24.31 C ATOM 241 CG2 VAL A 50 -5.596 -2.743 1.941 1.00 51.23 C ATOM 0 H VAL A 50 -6.637 -2.008 4.134 1.00 53.04 H new ATOM 0 HA VAL A 50 -5.091 -4.339 4.962 1.00 21.03 H new ATOM 0 HB VAL A 50 -4.639 -4.556 2.520 1.00 32.13 H new ATOM 0 HG11 VAL A 50 -6.938 -5.102 1.837 1.00 24.31 H new ATOM 0 HG12 VAL A 50 -6.591 -5.656 3.492 1.00 24.31 H new ATOM 0 HG13 VAL A 50 -7.566 -4.190 3.230 1.00 24.31 H new ATOM 0 HG21 VAL A 50 -5.821 -3.092 0.933 1.00 51.23 H new ATOM 0 HG22 VAL A 50 -6.401 -2.096 2.290 1.00 51.23 H new ATOM 0 HG23 VAL A 50 -4.660 -2.184 1.931 1.00 51.23 H new ATOM 251 N CYS A 51 -3.526 -2.021 5.382 1.00 3.24 N ATOM 252 CA CYS A 51 -2.273 -1.287 5.509 1.00 74.21 C ATOM 253 C CYS A 51 -1.429 -1.845 6.651 1.00 31.31 C ATOM 254 O CYS A 51 -0.939 -1.099 7.500 1.00 63.43 O ATOM 255 CB CYS A 51 -2.550 0.199 5.746 1.00 15.02 C ATOM 256 SG CYS A 51 -3.906 0.873 4.733 1.00 4.04 S ATOM 0 H CYS A 51 -4.156 -1.919 6.177 1.00 3.24 H new ATOM 0 HA CYS A 51 -1.717 -1.403 4.578 1.00 74.21 H new ATOM 0 HB2 CYS A 51 -2.788 0.350 6.799 1.00 15.02 H new ATOM 0 HB3 CYS A 51 -1.641 0.764 5.540 1.00 15.02 H new ATOM 261 N LYS A 52 -1.261 -3.163 6.666 1.00 70.32 N ATOM 262 CA LYS A 52 -0.475 -3.824 7.701 1.00 2.42 C ATOM 263 C LYS A 52 0.986 -3.947 7.279 1.00 34.41 C ATOM 264 O LYS A 52 1.324 -3.749 6.113 1.00 24.14 O ATOM 265 CB LYS A 52 -1.050 -5.211 7.999 1.00 54.32 C ATOM 266 CG LYS A 52 -2.264 -5.183 8.912 1.00 22.12 C ATOM 267 CD LYS A 52 -1.861 -5.116 10.375 1.00 63.11 C ATOM 268 CE LYS A 52 -3.077 -5.033 11.284 1.00 13.13 C ATOM 269 NZ LYS A 52 -2.691 -5.002 12.723 1.00 11.51 N ATOM 0 H LYS A 52 -1.659 -3.795 5.972 1.00 70.32 H new ATOM 0 HA LYS A 52 -0.524 -3.216 8.604 1.00 2.42 H new ATOM 0 HB2 LYS A 52 -1.323 -5.691 7.059 1.00 54.32 H new ATOM 0 HB3 LYS A 52 -0.275 -5.825 8.457 1.00 54.32 H new ATOM 0 HG2 LYS A 52 -2.886 -4.322 8.665 1.00 22.12 H new ATOM 0 HG3 LYS A 52 -2.869 -6.073 8.741 1.00 22.12 H new ATOM 0 HD2 LYS A 52 -1.272 -5.997 10.632 1.00 63.11 H new ATOM 0 HD3 LYS A 52 -1.223 -4.247 10.538 1.00 63.11 H new ATOM 0 HE2 LYS A 52 -3.651 -4.139 11.042 1.00 13.13 H new ATOM 0 HE3 LYS A 52 -3.727 -5.888 11.100 1.00 13.13 H new ATOM 0 HZ1 LYS A 52 -3.547 -4.945 13.311 1.00 11.51 H new ATOM 0 HZ2 LYS A 52 -2.165 -5.867 12.960 1.00 11.51 H new ATOM 0 HZ3 LYS A 52 -2.091 -4.172 12.904 1.00 11.51 H new ATOM 283 N GLY A 53 1.848 -4.277 8.237 1.00 22.40 N ATOM 284 CA GLY A 53 3.261 -4.423 7.944 1.00 30.32 C ATOM 285 C GLY A 53 4.020 -3.117 8.084 1.00 52.15 C ATOM 286 O GLY A 53 3.667 -2.116 7.462 1.00 3.32 O ATOM 0 H GLY A 53 1.592 -4.446 9.210 1.00 22.40 H new ATOM 0 HA2 GLY A 53 3.693 -5.165 8.615 1.00 30.32 H new ATOM 0 HA3 GLY A 53 3.381 -4.803 6.929 1.00 30.32 H new ATOM 290 N GLY A 54 5.064 -3.126 8.908 1.00 52.11 N ATOM 291 CA GLY A 54 5.856 -1.929 9.114 1.00 35.44 C ATOM 292 C GLY A 54 6.490 -1.884 10.491 1.00 41.54 C ATOM 293 O GLY A 54 5.930 -1.302 11.419 1.00 42.11 O ATOM 0 H GLY A 54 5.375 -3.941 9.436 1.00 52.11 H new ATOM 0 HA2 GLY A 54 6.637 -1.879 8.356 1.00 35.44 H new ATOM 0 HA3 GLY A 54 5.224 -1.051 8.979 1.00 35.44 H new ATOM 297 N GLU A 55 7.660 -2.500 10.622 1.00 50.22 N ATOM 298 CA GLU A 55 8.369 -2.530 11.896 1.00 34.22 C ATOM 299 C GLU A 55 9.641 -1.689 11.831 1.00 0.24 C ATOM 300 O GLU A 55 10.000 -1.013 12.795 1.00 2.43 O ATOM 301 CB GLU A 55 8.716 -3.970 12.279 1.00 3.11 C ATOM 302 CG GLU A 55 9.410 -4.092 13.626 1.00 43.22 C ATOM 303 CD GLU A 55 8.640 -3.411 14.742 1.00 14.41 C ATOM 304 OE1 GLU A 55 7.605 -3.961 15.171 1.00 44.42 O ATOM 305 OE2 GLU A 55 9.075 -2.328 15.186 1.00 23.42 O ATOM 0 H GLU A 55 8.137 -2.985 9.862 1.00 50.22 H new ATOM 0 HA GLU A 55 7.713 -2.108 12.657 1.00 34.22 H new ATOM 0 HB2 GLU A 55 7.801 -4.563 12.296 1.00 3.11 H new ATOM 0 HB3 GLU A 55 9.358 -4.397 11.509 1.00 3.11 H new ATOM 0 HG2 GLU A 55 9.540 -5.146 13.870 1.00 43.22 H new ATOM 0 HG3 GLU A 55 10.407 -3.656 13.558 1.00 43.22 H new ATOM 312 N ALA A 56 10.317 -1.737 10.689 1.00 63.34 N ATOM 313 CA ALA A 56 11.547 -0.979 10.497 1.00 11.34 C ATOM 314 C ALA A 56 11.262 0.383 9.874 1.00 43.23 C ATOM 315 O ALA A 56 11.958 0.815 8.956 1.00 2.41 O ATOM 316 CB ALA A 56 12.521 -1.765 9.630 1.00 40.13 C ATOM 0 H ALA A 56 10.034 -2.293 9.882 1.00 63.34 H new ATOM 0 HA ALA A 56 11.999 -0.814 11.475 1.00 11.34 H new ATOM 0 HB1 ALA A 56 13.435 -1.187 9.495 1.00 40.13 H new ATOM 0 HB2 ALA A 56 12.758 -2.711 10.116 1.00 40.13 H new ATOM 0 HB3 ALA A 56 12.068 -1.960 8.658 1.00 40.13 H new ATOM 322 N ALA A 57 10.231 1.055 10.378 1.00 63.13 N ATOM 323 CA ALA A 57 9.855 2.369 9.870 1.00 31.22 C ATOM 324 C ALA A 57 9.832 3.403 10.991 1.00 21.32 C ATOM 325 O ALA A 57 9.087 3.263 11.961 1.00 53.32 O ATOM 326 CB ALA A 57 8.499 2.300 9.185 1.00 43.12 C ATOM 0 H ALA A 57 9.642 0.711 11.137 1.00 63.13 H new ATOM 0 HA ALA A 57 10.603 2.679 9.140 1.00 31.22 H new ATOM 0 HB1 ALA A 57 8.230 3.288 8.810 1.00 43.12 H new ATOM 0 HB2 ALA A 57 8.547 1.597 8.353 1.00 43.12 H new ATOM 0 HB3 ALA A 57 7.747 1.966 9.900 1.00 43.12 H new ATOM 332 N GLU A 58 10.652 4.440 10.849 1.00 1.43 N ATOM 333 CA GLU A 58 10.725 5.497 11.851 1.00 0.31 C ATOM 334 C GLU A 58 10.436 6.859 11.227 1.00 64.10 C ATOM 335 O GLU A 58 11.098 7.849 11.538 1.00 2.52 O ATOM 336 CB GLU A 58 12.106 5.509 12.511 1.00 20.14 C ATOM 337 CG GLU A 58 13.255 5.424 11.521 1.00 45.41 C ATOM 338 CD GLU A 58 13.639 3.993 11.196 1.00 11.31 C ATOM 339 OE1 GLU A 58 13.852 3.206 12.142 1.00 0.32 O ATOM 340 OE2 GLU A 58 13.728 3.661 9.995 1.00 11.10 O ATOM 0 H GLU A 58 11.274 4.570 10.051 1.00 1.43 H new ATOM 0 HA GLU A 58 9.969 5.297 12.610 1.00 0.31 H new ATOM 0 HB2 GLU A 58 12.211 6.421 13.098 1.00 20.14 H new ATOM 0 HB3 GLU A 58 12.174 4.672 13.206 1.00 20.14 H new ATOM 0 HG2 GLU A 58 12.977 5.940 10.602 1.00 45.41 H new ATOM 0 HG3 GLU A 58 14.121 5.945 11.929 1.00 45.41 H new ATOM 347 N ALA A 59 9.444 6.900 10.344 1.00 21.35 N ATOM 348 CA ALA A 59 9.067 8.139 9.677 1.00 71.33 C ATOM 349 C ALA A 59 7.571 8.168 9.377 1.00 64.02 C ATOM 350 O ALA A 59 6.852 7.213 9.670 1.00 25.51 O ATOM 351 CB ALA A 59 9.867 8.315 8.395 1.00 50.21 C ATOM 0 H ALA A 59 8.887 6.089 10.074 1.00 21.35 H new ATOM 0 HA ALA A 59 9.293 8.967 10.349 1.00 71.33 H new ATOM 0 HB1 ALA A 59 9.574 9.245 7.908 1.00 50.21 H new ATOM 0 HB2 ALA A 59 10.931 8.349 8.631 1.00 50.21 H new ATOM 0 HB3 ALA A 59 9.670 7.478 7.726 1.00 50.21 H new ATOM 357 N GLU A 60 7.111 9.269 8.792 1.00 1.23 N ATOM 358 CA GLU A 60 5.700 9.421 8.454 1.00 50.32 C ATOM 359 C GLU A 60 5.484 9.294 6.948 1.00 14.23 C ATOM 360 O GLU A 60 6.036 10.067 6.165 1.00 74.50 O ATOM 361 CB GLU A 60 5.178 10.773 8.943 1.00 32.01 C ATOM 362 CG GLU A 60 3.711 11.010 8.630 1.00 35.00 C ATOM 363 CD GLU A 60 3.057 11.981 9.592 1.00 1.55 C ATOM 364 OE1 GLU A 60 3.562 13.115 9.726 1.00 32.11 O ATOM 365 OE2 GLU A 60 2.039 11.608 10.212 1.00 15.05 O ATOM 0 H GLU A 60 7.694 10.068 8.542 1.00 1.23 H new ATOM 0 HA GLU A 60 5.146 8.625 8.951 1.00 50.32 H new ATOM 0 HB2 GLU A 60 5.326 10.842 10.021 1.00 32.01 H new ATOM 0 HB3 GLU A 60 5.770 11.567 8.489 1.00 32.01 H new ATOM 0 HG2 GLU A 60 3.618 11.393 7.614 1.00 35.00 H new ATOM 0 HG3 GLU A 60 3.179 10.059 8.662 1.00 35.00 H new ATOM 372 N ALA A 61 4.679 8.315 6.552 1.00 54.21 N ATOM 373 CA ALA A 61 4.388 8.087 5.142 1.00 52.10 C ATOM 374 C ALA A 61 2.992 8.583 4.782 1.00 51.15 C ATOM 375 O ALA A 61 2.020 8.288 5.478 1.00 22.35 O ATOM 376 CB ALA A 61 4.529 6.610 4.805 1.00 53.31 C ATOM 0 H ALA A 61 4.216 7.666 7.188 1.00 54.21 H new ATOM 0 HA ALA A 61 5.109 8.653 4.552 1.00 52.10 H new ATOM 0 HB1 ALA A 61 4.309 6.455 3.749 1.00 53.31 H new ATOM 0 HB2 ALA A 61 5.548 6.285 5.015 1.00 53.31 H new ATOM 0 HB3 ALA A 61 3.831 6.031 5.410 1.00 53.31 H new ATOM 382 N GLU A 62 2.900 9.338 3.691 1.00 10.55 N ATOM 383 CA GLU A 62 1.621 9.876 3.242 1.00 45.34 C ATOM 384 C GLU A 62 1.150 9.168 1.974 1.00 63.33 C ATOM 385 O GLU A 62 -0.046 9.120 1.684 1.00 5.01 O ATOM 386 CB GLU A 62 1.736 11.380 2.987 1.00 22.25 C ATOM 387 CG GLU A 62 2.199 12.169 4.200 1.00 4.05 C ATOM 388 CD GLU A 62 1.261 12.024 5.382 1.00 22.25 C ATOM 389 OE1 GLU A 62 1.242 10.936 5.996 1.00 40.41 O ATOM 390 OE2 GLU A 62 0.544 12.999 5.694 1.00 32.34 O ATOM 0 H GLU A 62 3.694 9.590 3.103 1.00 10.55 H new ATOM 0 HA GLU A 62 0.886 9.704 4.029 1.00 45.34 H new ATOM 0 HB2 GLU A 62 2.433 11.549 2.166 1.00 22.25 H new ATOM 0 HB3 GLU A 62 0.767 11.761 2.665 1.00 22.25 H new ATOM 0 HG2 GLU A 62 3.195 11.834 4.488 1.00 4.05 H new ATOM 0 HG3 GLU A 62 2.282 13.223 3.934 1.00 4.05 H new ATOM 397 N LYS A 63 2.098 8.622 1.221 1.00 32.12 N ATOM 398 CA LYS A 63 1.782 7.917 -0.015 1.00 32.24 C ATOM 399 C LYS A 63 1.613 6.422 0.239 1.00 33.20 C ATOM 400 O LYS A 63 2.593 5.687 0.358 1.00 42.12 O ATOM 401 CB LYS A 63 2.884 8.146 -1.053 1.00 23.22 C ATOM 402 CG LYS A 63 2.392 8.075 -2.488 1.00 11.22 C ATOM 403 CD LYS A 63 1.877 9.422 -2.969 1.00 42.15 C ATOM 404 CE LYS A 63 1.666 9.433 -4.475 1.00 21.22 C ATOM 405 NZ LYS A 63 2.952 9.309 -5.216 1.00 11.45 N ATOM 0 H LYS A 63 3.093 8.654 1.445 1.00 32.12 H new ATOM 0 HA LYS A 63 0.841 8.312 -0.398 1.00 32.24 H new ATOM 0 HB2 LYS A 63 3.336 9.123 -0.881 1.00 23.22 H new ATOM 0 HB3 LYS A 63 3.667 7.402 -0.909 1.00 23.22 H new ATOM 0 HG2 LYS A 63 3.203 7.742 -3.136 1.00 11.22 H new ATOM 0 HG3 LYS A 63 1.598 7.332 -2.565 1.00 11.22 H new ATOM 0 HD2 LYS A 63 0.937 9.654 -2.467 1.00 42.15 H new ATOM 0 HD3 LYS A 63 2.586 10.203 -2.694 1.00 42.15 H new ATOM 0 HE2 LYS A 63 1.005 8.613 -4.755 1.00 21.22 H new ATOM 0 HE3 LYS A 63 1.167 10.358 -4.765 1.00 21.22 H new ATOM 0 HZ1 LYS A 63 2.822 9.636 -6.195 1.00 11.45 H new ATOM 0 HZ2 LYS A 63 3.678 9.890 -4.751 1.00 11.45 H new ATOM 0 HZ3 LYS A 63 3.255 8.314 -5.221 1.00 11.45 H new ATOM 419 N CYS A 64 0.363 5.979 0.319 1.00 22.33 N ATOM 420 CA CYS A 64 0.064 4.572 0.559 1.00 61.42 C ATOM 421 C CYS A 64 0.819 3.681 -0.423 1.00 11.24 C ATOM 422 O CYS A 64 0.614 3.762 -1.635 1.00 54.12 O ATOM 423 CB CYS A 64 -1.441 4.322 0.439 1.00 42.21 C ATOM 424 SG CYS A 64 -2.280 4.056 2.033 1.00 44.31 S ATOM 0 H CYS A 64 -0.460 6.574 0.221 1.00 22.33 H new ATOM 0 HA CYS A 64 0.387 4.324 1.570 1.00 61.42 H new ATOM 0 HB2 CYS A 64 -1.901 5.173 -0.064 1.00 42.21 H new ATOM 0 HB3 CYS A 64 -1.604 3.451 -0.195 1.00 42.21 H new ATOM 429 N SER A 65 1.692 2.832 0.108 1.00 22.13 N ATOM 430 CA SER A 65 2.482 1.928 -0.721 1.00 72.42 C ATOM 431 C SER A 65 1.832 0.549 -0.790 1.00 52.35 C ATOM 432 O SER A 65 2.474 -0.433 -1.163 1.00 0.30 O ATOM 433 CB SER A 65 3.904 1.808 -0.171 1.00 73.15 C ATOM 434 OG SER A 65 4.617 3.023 -0.333 1.00 60.00 O ATOM 0 H SER A 65 1.871 2.751 1.109 1.00 22.13 H new ATOM 0 HA SER A 65 2.525 2.342 -1.729 1.00 72.42 H new ATOM 0 HB2 SER A 65 3.868 1.542 0.885 1.00 73.15 H new ATOM 0 HB3 SER A 65 4.429 1.003 -0.685 1.00 73.15 H new ATOM 0 HG SER A 65 5.523 2.922 0.028 1.00 60.00 H new ATOM 440 N CYS A 66 0.556 0.484 -0.427 1.00 12.31 N ATOM 441 CA CYS A 66 -0.182 -0.773 -0.447 1.00 32.11 C ATOM 442 C CYS A 66 -1.579 -0.576 -1.031 1.00 65.11 C ATOM 443 O CYS A 66 -2.418 -1.475 -0.979 1.00 35.52 O ATOM 444 CB CYS A 66 -0.285 -1.350 0.967 1.00 42.00 C ATOM 445 SG CYS A 66 -0.272 -0.093 2.285 1.00 61.41 S ATOM 0 H CYS A 66 0.011 1.288 -0.115 1.00 12.31 H new ATOM 0 HA CYS A 66 0.361 -1.474 -1.081 1.00 32.11 H new ATOM 0 HB2 CYS A 66 -1.203 -1.933 1.044 1.00 42.00 H new ATOM 0 HB3 CYS A 66 0.544 -2.039 1.128 1.00 42.00 H new ATOM 450 N CYS A 67 -1.819 0.607 -1.586 1.00 31.55 N ATOM 451 CA CYS A 67 -3.112 0.925 -2.180 1.00 71.33 C ATOM 452 C CYS A 67 -2.946 1.851 -3.381 1.00 23.11 C ATOM 453 O CYS A 67 -3.844 2.627 -3.706 1.00 4.42 O ATOM 454 CB CYS A 67 -4.027 1.577 -1.142 1.00 33.22 C ATOM 455 SG CYS A 67 -4.409 0.512 0.286 1.00 3.03 S ATOM 0 H CYS A 67 -1.135 1.362 -1.637 1.00 31.55 H new ATOM 0 HA CYS A 67 -3.566 -0.006 -2.521 1.00 71.33 H new ATOM 0 HB2 CYS A 67 -3.557 2.493 -0.783 1.00 33.22 H new ATOM 0 HB3 CYS A 67 -4.960 1.866 -1.626 1.00 33.22 H new ATOM 460 N GLN A 68 -1.793 1.761 -4.036 1.00 2.33 N ATOM 461 CA GLN A 68 -1.510 2.591 -5.200 1.00 64.32 C ATOM 462 C GLN A 68 -1.745 4.065 -4.889 1.00 32.14 C ATOM 463 O GLN A 68 -2.259 4.786 -5.742 1.00 22.21 O ATOM 464 CB GLN A 68 -2.382 2.163 -6.382 1.00 65.30 C ATOM 465 CG GLN A 68 -1.682 2.276 -7.727 1.00 1.32 C ATOM 466 CD GLN A 68 -1.051 0.970 -8.168 1.00 44.20 C ATOM 467 OE1 GLN A 68 -1.698 0.138 -8.805 1.00 15.32 O ATOM 468 NE2 GLN A 68 0.220 0.783 -7.832 1.00 52.30 N ATOM 0 H GLN A 68 -1.040 1.122 -3.780 1.00 2.33 H new ATOM 0 HA GLN A 68 -0.461 2.457 -5.463 1.00 64.32 H new ATOM 0 HB2 GLN A 68 -2.700 1.131 -6.233 1.00 65.30 H new ATOM 0 HB3 GLN A 68 -3.283 2.776 -6.398 1.00 65.30 H new ATOM 0 HG2 GLN A 68 -2.400 2.601 -8.480 1.00 1.32 H new ATOM 0 HG3 GLN A 68 -0.912 3.045 -7.668 1.00 1.32 H new ATOM 0 HE21 GLN A 68 0.718 1.499 -7.304 1.00 52.30 H new ATOM 0 HE22 GLN A 68 0.698 -0.077 -8.102 1.00 52.30 H new TER 477 GLN A 68 HETATM 478 CD CD A 69 -7.193 2.124 6.366 1.00 54.41 CD HETATM 479 CD CD A 70 -3.787 3.595 4.778 1.00 3.14 CD HETATM 480 CD CD A 71 -6.053 2.439 1.527 1.00 13.40 CD HETATM 481 CD CD A 72 -2.616 1.285 2.208 1.00 52.11 CD