USER MOD reduce.3.24.130724 H: found=0, std=0, add=440, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 431 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 THR OG1 : rot 180:sc= 0.124 USER MOD Set 1.2: A 61 SER OG : rot 97:sc= 1.27 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0.646 K(o=0.65,f=-8.7!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.255 USER MOD Single : A 20 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0182) USER MOD Single : A 26 GLN : amide:sc= 0.582 K(o=0.58,f=-3.4!) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 77:sc= 0.244 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 TYR OH : rot 180:sc= -0.0374 USER MOD Single : A 68 HIS : no HD1:sc= -0.137 K(o=-0.14,f=-0.73) USER MOD ----------------------------------------------------------------- ATOM 31 N GLU A 3 -18.718 2.451 6.483 1.00 1.00 N ATOM 32 CA GLU A 3 -17.307 2.509 6.140 1.00 1.00 C ATOM 33 C GLU A 3 -16.988 1.504 5.033 1.00 1.00 C ATOM 34 O GLU A 3 -17.693 0.508 4.870 1.00 1.00 O ATOM 35 CB GLU A 3 -16.433 2.264 7.372 1.00 1.00 C ATOM 36 CG GLU A 3 -15.388 3.369 7.531 1.00 1.00 C ATOM 37 CD GLU A 3 -14.352 3.310 6.406 1.00 1.00 C ATOM 38 OE1 GLU A 3 -13.394 2.466 6.590 1.00 1.00 O ATOM 39 OE2 GLU A 3 -14.473 4.044 5.414 1.00 1.00 O ATOM 0 HA GLU A 3 -17.084 3.510 5.770 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -17.059 2.219 8.263 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -15.936 1.298 7.283 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -15.879 4.342 7.527 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -14.890 3.267 8.495 1.00 1.00 H new ATOM 46 N CYS A 4 -15.926 1.798 4.297 1.00 1.00 N ATOM 47 CA CYS A 4 -15.379 0.839 3.354 1.00 1.00 C ATOM 48 C CYS A 4 -13.890 0.658 3.660 1.00 1.00 C ATOM 49 O CYS A 4 -13.205 1.617 4.013 1.00 1.00 O ATOM 50 CB CYS A 4 -15.615 1.271 1.906 1.00 1.00 C ATOM 51 SG CYS A 4 -17.372 1.503 1.451 1.00 1.00 S ATOM 0 H CYS A 4 -15.430 2.688 4.335 1.00 1.00 H new ATOM 0 HA CYS A 4 -15.891 -0.117 3.467 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -15.082 2.205 1.729 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -15.178 0.524 1.243 1.00 1.00 H new ATOM 56 N ASP A 5 -13.434 -0.577 3.515 1.00 1.00 N ATOM 57 CA ASP A 5 -12.025 -0.881 3.698 1.00 1.00 C ATOM 58 C ASP A 5 -11.270 -0.571 2.404 1.00 1.00 C ATOM 59 O ASP A 5 -10.047 -0.433 2.413 1.00 1.00 O ATOM 60 CB ASP A 5 -11.819 -2.362 4.024 1.00 1.00 C ATOM 61 CG ASP A 5 -11.936 -2.720 5.507 1.00 1.00 C ATOM 62 OD1 ASP A 5 -11.388 -1.879 6.316 1.00 1.00 O ATOM 63 OD2 ASP A 5 -12.522 -3.751 5.870 1.00 1.00 O ATOM 0 H ASP A 5 -14.015 -1.379 3.273 1.00 1.00 H new ATOM 0 HA ASP A 5 -11.653 -0.276 4.524 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -12.550 -2.947 3.466 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -10.833 -2.663 3.670 1.00 1.00 H new ATOM 68 N CYS A 6 -12.027 -0.472 1.323 1.00 1.00 N ATOM 69 CA CYS A 6 -11.462 -0.069 0.046 1.00 1.00 C ATOM 70 C CYS A 6 -12.236 1.151 -0.458 1.00 1.00 C ATOM 71 O CYS A 6 -13.408 1.327 -0.129 1.00 1.00 O ATOM 72 CB CYS A 6 -11.479 -1.216 -0.967 1.00 1.00 C ATOM 73 SG CYS A 6 -10.733 -2.777 -0.372 1.00 1.00 S ATOM 0 H CYS A 6 -13.029 -0.664 1.304 1.00 1.00 H new ATOM 0 HA CYS A 6 -10.413 0.197 0.176 1.00 1.00 H new ATOM 0 HB2 CYS A 6 -12.512 -1.411 -1.257 1.00 1.00 H new ATOM 0 HB3 CYS A 6 -10.951 -0.897 -1.865 1.00 1.00 H new ATOM 78 N SER A 7 -11.549 1.961 -1.250 1.00 1.00 N ATOM 79 CA SER A 7 -12.182 3.111 -1.875 1.00 1.00 C ATOM 80 C SER A 7 -12.740 2.720 -3.245 1.00 1.00 C ATOM 81 O SER A 7 -13.612 3.402 -3.781 1.00 1.00 O ATOM 82 CB SER A 7 -11.196 4.273 -2.015 1.00 1.00 C ATOM 83 OG SER A 7 -10.464 4.500 -0.814 1.00 1.00 O ATOM 0 H SER A 7 -10.561 1.844 -1.473 1.00 1.00 H new ATOM 0 HA SER A 7 -13.002 3.440 -1.236 1.00 1.00 H new ATOM 0 HB2 SER A 7 -10.502 4.063 -2.829 1.00 1.00 H new ATOM 0 HB3 SER A 7 -11.739 5.179 -2.285 1.00 1.00 H new ATOM 0 HG SER A 7 -9.845 5.248 -0.945 1.00 1.00 H new ATOM 89 N SER A 8 -12.213 1.623 -3.772 1.00 1.00 N ATOM 90 CA SER A 8 -12.641 1.140 -5.074 1.00 1.00 C ATOM 91 C SER A 8 -13.426 -0.163 -4.916 1.00 1.00 C ATOM 92 O SER A 8 -13.103 -0.987 -4.062 1.00 1.00 O ATOM 93 CB SER A 8 -11.444 0.929 -6.003 1.00 1.00 C ATOM 94 OG SER A 8 -10.773 2.153 -6.296 1.00 1.00 O ATOM 0 H SER A 8 -11.495 1.056 -3.321 1.00 1.00 H new ATOM 0 HA SER A 8 -13.287 1.894 -5.523 1.00 1.00 H new ATOM 0 HB2 SER A 8 -10.744 0.234 -5.540 1.00 1.00 H new ATOM 0 HB3 SER A 8 -11.782 0.470 -6.932 1.00 1.00 H new ATOM 0 HG SER A 8 -10.014 1.976 -6.890 1.00 1.00 H new ATOM 100 N PRO A 9 -14.469 -0.314 -5.775 1.00 1.00 N ATOM 101 CA PRO A 9 -15.178 -1.577 -5.877 1.00 1.00 C ATOM 102 C PRO A 9 -14.352 -2.610 -6.646 1.00 1.00 C ATOM 103 O PRO A 9 -14.541 -3.814 -6.475 1.00 1.00 O ATOM 104 CB PRO A 9 -16.491 -1.237 -6.564 1.00 1.00 C ATOM 105 CG PRO A 9 -16.274 0.109 -7.237 1.00 1.00 C ATOM 106 CD PRO A 9 -14.999 0.712 -6.669 1.00 1.00 C ATOM 0 HA PRO A 9 -15.359 -2.037 -4.905 1.00 1.00 H new ATOM 0 HB2 PRO A 9 -16.758 -2.000 -7.295 1.00 1.00 H new ATOM 0 HB3 PRO A 9 -17.307 -1.186 -5.843 1.00 1.00 H new ATOM 0 HG2 PRO A 9 -16.191 -0.013 -8.317 1.00 1.00 H new ATOM 0 HG3 PRO A 9 -17.123 0.768 -7.055 1.00 1.00 H new ATOM 0 HD2 PRO A 9 -14.289 0.953 -7.460 1.00 1.00 H new ATOM 0 HD3 PRO A 9 -15.204 1.638 -6.132 1.00 1.00 H new ATOM 114 N GLU A 10 -13.453 -2.102 -7.476 1.00 1.00 N ATOM 115 CA GLU A 10 -12.601 -2.965 -8.277 1.00 1.00 C ATOM 116 C GLU A 10 -11.565 -3.659 -7.392 1.00 1.00 C ATOM 117 O GLU A 10 -11.031 -4.705 -7.757 1.00 1.00 O ATOM 118 CB GLU A 10 -11.925 -2.178 -9.402 1.00 1.00 C ATOM 119 CG GLU A 10 -11.146 -3.110 -10.331 1.00 1.00 C ATOM 120 CD GLU A 10 -10.701 -2.375 -11.598 1.00 1.00 C ATOM 121 OE1 GLU A 10 -11.612 -2.245 -12.501 1.00 1.00 O ATOM 122 OE2 GLU A 10 -9.538 -1.957 -11.695 1.00 1.00 O ATOM 0 H GLU A 10 -13.296 -1.103 -7.611 1.00 1.00 H new ATOM 0 HA GLU A 10 -13.225 -3.730 -8.739 1.00 1.00 H new ATOM 0 HB2 GLU A 10 -12.677 -1.635 -9.974 1.00 1.00 H new ATOM 0 HB3 GLU A 10 -11.250 -1.435 -8.977 1.00 1.00 H new ATOM 0 HG2 GLU A 10 -10.274 -3.504 -9.809 1.00 1.00 H new ATOM 0 HG3 GLU A 10 -11.768 -3.963 -10.601 1.00 1.00 H new ATOM 129 N ASN A 11 -11.310 -3.047 -6.244 1.00 1.00 N ATOM 130 CA ASN A 11 -10.307 -3.563 -5.327 1.00 1.00 C ATOM 131 C ASN A 11 -10.675 -4.993 -4.929 1.00 1.00 C ATOM 132 O ASN A 11 -11.709 -5.220 -4.302 1.00 1.00 O ATOM 133 CB ASN A 11 -10.239 -2.718 -4.054 1.00 1.00 C ATOM 134 CG ASN A 11 -8.988 -3.054 -3.239 1.00 1.00 C ATOM 135 OD1 ASN A 11 -8.647 -4.204 -3.022 1.00 1.00 O ATOM 136 ND2 ASN A 11 -8.325 -1.987 -2.803 1.00 1.00 N ATOM 0 H ASN A 11 -11.781 -2.199 -5.928 1.00 1.00 H new ATOM 0 HA ASN A 11 -9.341 -3.533 -5.831 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -10.234 -1.660 -4.315 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -11.129 -2.892 -3.449 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -7.476 -2.105 -2.251 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -8.666 -1.051 -3.021 1.00 1.00 H new ATOM 143 N PRO A 12 -9.786 -5.945 -5.317 1.00 1.00 N ATOM 144 CA PRO A 12 -10.098 -7.358 -5.187 1.00 1.00 C ATOM 145 C PRO A 12 -9.997 -7.811 -3.729 1.00 1.00 C ATOM 146 O PRO A 12 -10.435 -8.908 -3.385 1.00 1.00 O ATOM 147 CB PRO A 12 -9.107 -8.066 -6.098 1.00 1.00 C ATOM 148 CG PRO A 12 -7.983 -7.071 -6.342 1.00 1.00 C ATOM 149 CD PRO A 12 -8.464 -5.703 -5.887 1.00 1.00 C ATOM 0 HA PRO A 12 -11.123 -7.590 -5.478 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -8.729 -8.976 -5.632 1.00 1.00 H new ATOM 0 HB3 PRO A 12 -9.579 -8.360 -7.035 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -7.088 -7.363 -5.792 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -7.715 -7.049 -7.398 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -7.788 -5.271 -5.149 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -8.515 -5.003 -6.721 1.00 1.00 H new ATOM 157 N CYS A 13 -9.420 -6.943 -2.912 1.00 1.00 N ATOM 158 CA CYS A 13 -9.321 -7.208 -1.487 1.00 1.00 C ATOM 159 C CYS A 13 -10.724 -7.115 -0.883 1.00 1.00 C ATOM 160 O CYS A 13 -11.013 -7.756 0.126 1.00 1.00 O ATOM 161 CB CYS A 13 -8.341 -6.255 -0.801 1.00 1.00 C ATOM 162 SG CYS A 13 -6.657 -6.239 -1.517 1.00 1.00 S ATOM 0 H CYS A 13 -9.016 -6.055 -3.210 1.00 1.00 H new ATOM 0 HA CYS A 13 -8.923 -8.210 -1.328 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.748 -5.245 -0.844 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -8.270 -6.526 0.252 1.00 1.00 H new ATOM 167 N CYS A 14 -11.558 -6.311 -1.527 1.00 1.00 N ATOM 168 CA CYS A 14 -12.885 -6.035 -1.002 1.00 1.00 C ATOM 169 C CYS A 14 -13.912 -6.701 -1.918 1.00 1.00 C ATOM 170 O CYS A 14 -13.666 -6.877 -3.110 1.00 1.00 O ATOM 171 CB CYS A 14 -13.136 -4.532 -0.861 1.00 1.00 C ATOM 172 SG CYS A 14 -12.263 -3.735 0.536 1.00 1.00 S ATOM 0 H CYS A 14 -11.341 -5.842 -2.407 1.00 1.00 H new ATOM 0 HA CYS A 14 -12.974 -6.448 0.003 1.00 1.00 H new ATOM 0 HB2 CYS A 14 -12.837 -4.040 -1.786 1.00 1.00 H new ATOM 0 HB3 CYS A 14 -14.207 -4.366 -0.744 1.00 1.00 H new ATOM 177 N ASP A 15 -15.043 -7.056 -1.326 1.00 1.00 N ATOM 178 CA ASP A 15 -16.248 -7.304 -2.101 1.00 1.00 C ATOM 179 C ASP A 15 -16.706 -6.000 -2.755 1.00 1.00 C ATOM 180 O ASP A 15 -16.650 -4.937 -2.138 1.00 1.00 O ATOM 181 CB ASP A 15 -17.383 -7.809 -1.207 1.00 1.00 C ATOM 182 CG ASP A 15 -18.697 -8.100 -1.935 1.00 1.00 C ATOM 183 OD1 ASP A 15 -19.553 -7.217 -2.087 1.00 1.00 O ATOM 184 OD2 ASP A 15 -18.827 -9.312 -2.361 1.00 1.00 O ATOM 0 H ASP A 15 -15.151 -7.178 -0.319 1.00 1.00 H new ATOM 0 HA ASP A 15 -16.017 -8.059 -2.852 1.00 1.00 H new ATOM 0 HB2 ASP A 15 -17.053 -8.719 -0.706 1.00 1.00 H new ATOM 0 HB3 ASP A 15 -17.571 -7.068 -0.431 1.00 1.00 H new ATOM 189 N ALA A 16 -17.149 -6.123 -3.998 1.00 1.00 N ATOM 190 CA ALA A 16 -17.382 -4.953 -4.830 1.00 1.00 C ATOM 191 C ALA A 16 -18.532 -4.135 -4.240 1.00 1.00 C ATOM 192 O ALA A 16 -18.531 -2.907 -4.322 1.00 1.00 O ATOM 193 CB ALA A 16 -17.658 -5.396 -6.268 1.00 1.00 C ATOM 0 H ALA A 16 -17.353 -7.015 -4.449 1.00 1.00 H new ATOM 0 HA ALA A 16 -16.499 -4.314 -4.850 1.00 1.00 H new ATOM 0 HB1 ALA A 16 -17.833 -4.519 -6.892 1.00 1.00 H new ATOM 0 HB2 ALA A 16 -16.799 -5.948 -6.650 1.00 1.00 H new ATOM 0 HB3 ALA A 16 -18.539 -6.037 -6.288 1.00 1.00 H new ATOM 199 N ALA A 17 -19.486 -4.848 -3.658 1.00 1.00 N ATOM 200 CA ALA A 17 -20.729 -4.227 -3.231 1.00 1.00 C ATOM 201 C ALA A 17 -20.539 -3.621 -1.839 1.00 1.00 C ATOM 202 O ALA A 17 -20.832 -2.446 -1.624 1.00 1.00 O ATOM 203 CB ALA A 17 -21.854 -5.262 -3.268 1.00 1.00 C ATOM 0 H ALA A 17 -19.423 -5.849 -3.472 1.00 1.00 H new ATOM 0 HA ALA A 17 -21.007 -3.418 -3.907 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -22.787 -4.797 -2.948 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -21.967 -5.640 -4.284 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -21.611 -6.087 -2.598 1.00 1.00 H new ATOM 209 N THR A 18 -20.050 -4.451 -0.929 1.00 1.00 N ATOM 210 CA THR A 18 -20.002 -4.078 0.475 1.00 1.00 C ATOM 211 C THR A 18 -18.657 -3.429 0.808 1.00 1.00 C ATOM 212 O THR A 18 -18.436 -2.996 1.939 1.00 1.00 O ATOM 213 CB THR A 18 -20.296 -5.328 1.306 1.00 1.00 C ATOM 214 OG1 THR A 18 -19.566 -6.361 0.649 1.00 1.00 O ATOM 215 CG2 THR A 18 -21.755 -5.775 1.196 1.00 1.00 C ATOM 0 H THR A 18 -19.684 -5.380 -1.136 1.00 1.00 H new ATOM 0 HA THR A 18 -20.757 -3.328 0.712 1.00 1.00 H new ATOM 0 HB THR A 18 -20.054 -5.134 2.351 1.00 1.00 H new ATOM 0 HG1 THR A 18 -19.699 -7.208 1.123 1.00 1.00 H new ATOM 0 HG21 THR A 18 -21.909 -6.666 1.805 1.00 1.00 H new ATOM 0 HG22 THR A 18 -22.408 -4.977 1.549 1.00 1.00 H new ATOM 0 HG23 THR A 18 -21.989 -6.001 0.156 1.00 1.00 H new ATOM 223 N CYS A 19 -17.794 -3.381 -0.196 1.00 1.00 N ATOM 224 CA CYS A 19 -16.616 -2.533 -0.131 1.00 1.00 C ATOM 225 C CYS A 19 -15.848 -2.875 1.148 1.00 1.00 C ATOM 226 O CYS A 19 -15.216 -2.006 1.748 1.00 1.00 O ATOM 227 CB CYS A 19 -16.984 -1.049 -0.195 1.00 1.00 C ATOM 228 SG CYS A 19 -17.960 -0.437 1.227 1.00 1.00 S ATOM 0 H CYS A 19 -17.887 -3.916 -1.059 1.00 1.00 H new ATOM 0 HA CYS A 19 -15.981 -2.721 -0.997 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -16.067 -0.465 -0.266 1.00 1.00 H new ATOM 0 HB3 CYS A 19 -17.549 -0.868 -1.110 1.00 1.00 H new ATOM 233 N LYS A 20 -15.926 -4.142 1.526 1.00 1.00 N ATOM 234 CA LYS A 20 -15.285 -4.600 2.747 1.00 1.00 C ATOM 235 C LYS A 20 -14.475 -5.863 2.449 1.00 1.00 C ATOM 236 O LYS A 20 -14.779 -6.593 1.506 1.00 1.00 O ATOM 237 CB LYS A 20 -16.320 -4.780 3.860 1.00 1.00 C ATOM 238 CG LYS A 20 -15.845 -4.127 5.159 1.00 1.00 C ATOM 239 CD LYS A 20 -16.351 -2.687 5.265 1.00 1.00 C ATOM 240 CE LYS A 20 -15.371 -1.818 6.056 1.00 1.00 C ATOM 241 NZ LYS A 20 -15.293 -2.274 7.462 1.00 1.00 N ATOM 0 H LYS A 20 -16.424 -4.866 1.008 1.00 1.00 H new ATOM 0 HA LYS A 20 -14.584 -3.851 3.114 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -17.269 -4.341 3.554 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -16.499 -5.842 4.027 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -16.200 -4.705 6.012 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -14.756 -4.137 5.199 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -16.487 -2.271 4.267 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -17.327 -2.675 5.751 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -14.383 -1.864 5.597 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -15.690 -0.776 6.022 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -14.704 -1.614 8.009 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -16.249 -2.305 7.871 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -14.871 -3.224 7.496 1.00 1.00 H new ATOM 254 N LEU A 21 -13.459 -6.083 3.271 1.00 1.00 N ATOM 255 CA LEU A 21 -12.476 -7.113 2.985 1.00 1.00 C ATOM 256 C LEU A 21 -13.175 -8.472 2.906 1.00 1.00 C ATOM 257 O LEU A 21 -13.989 -8.807 3.764 1.00 1.00 O ATOM 258 CB LEU A 21 -11.338 -7.067 4.008 1.00 1.00 C ATOM 259 CG LEU A 21 -10.575 -5.744 4.103 1.00 1.00 C ATOM 260 CD1 LEU A 21 -9.830 -5.635 5.434 1.00 1.00 C ATOM 261 CD2 LEU A 21 -9.640 -5.563 2.905 1.00 1.00 C ATOM 0 H LEU A 21 -13.296 -5.565 4.135 1.00 1.00 H new ATOM 0 HA LEU A 21 -12.011 -6.936 2.015 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -11.750 -7.298 4.991 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -10.627 -7.857 3.767 1.00 1.00 H new ATOM 0 HG LEU A 21 -11.299 -4.929 4.072 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -9.296 -4.686 5.475 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -10.544 -5.686 6.256 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -9.118 -6.456 5.521 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -9.110 -4.615 2.997 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -8.920 -6.381 2.879 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -10.224 -5.564 1.984 1.00 1.00 H new ATOM 273 N ARG A 22 -12.831 -9.219 1.867 1.00 1.00 N ATOM 274 CA ARG A 22 -13.265 -10.602 1.762 1.00 1.00 C ATOM 275 C ARG A 22 -12.322 -11.514 2.549 1.00 1.00 C ATOM 276 O ARG A 22 -12.749 -12.201 3.477 1.00 1.00 O ATOM 277 CB ARG A 22 -13.305 -11.057 0.302 1.00 1.00 C ATOM 278 CG ARG A 22 -13.565 -9.876 -0.635 1.00 1.00 C ATOM 279 CD ARG A 22 -14.036 -10.359 -2.008 1.00 1.00 C ATOM 280 NE ARG A 22 -13.021 -11.254 -2.606 1.00 1.00 N ATOM 281 CZ ARG A 22 -13.253 -12.064 -3.661 1.00 1.00 C ATOM 282 NH1 ARG A 22 -14.418 -11.988 -4.340 1.00 1.00 N ATOM 283 NH2 ARG A 22 -12.325 -12.931 -4.018 1.00 1.00 N ATOM 0 H ARG A 22 -12.256 -8.892 1.090 1.00 1.00 H new ATOM 0 HA ARG A 22 -14.270 -10.668 2.178 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -12.360 -11.532 0.040 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -14.085 -11.807 0.173 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -14.318 -9.220 -0.198 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -12.654 -9.287 -0.745 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -14.985 -10.886 -1.911 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -14.211 -9.505 -2.663 1.00 1.00 H new ATOM 0 HE ARG A 22 -12.087 -11.259 -2.195 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -15.130 -11.315 -4.057 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -14.585 -12.603 -5.136 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -11.448 -12.982 -3.499 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -12.484 -13.550 -4.813 1.00 1.00 H new ATOM 296 N PRO A 23 -11.026 -11.492 2.139 1.00 1.00 N ATOM 297 CA PRO A 23 -10.110 -12.562 2.496 1.00 1.00 C ATOM 298 C PRO A 23 -9.684 -12.453 3.962 1.00 1.00 C ATOM 299 O PRO A 23 -10.217 -11.632 4.707 1.00 1.00 O ATOM 300 CB PRO A 23 -8.945 -12.423 1.528 1.00 1.00 C ATOM 301 CG PRO A 23 -9.031 -11.010 0.975 1.00 1.00 C ATOM 302 CD PRO A 23 -10.400 -10.453 1.327 1.00 1.00 C ATOM 0 HA PRO A 23 -10.564 -13.549 2.413 1.00 1.00 H new ATOM 0 HB2 PRO A 23 -7.994 -12.587 2.035 1.00 1.00 H new ATOM 0 HB3 PRO A 23 -9.011 -13.160 0.728 1.00 1.00 H new ATOM 0 HG2 PRO A 23 -8.245 -10.386 1.399 1.00 1.00 H new ATOM 0 HG3 PRO A 23 -8.887 -11.014 -0.105 1.00 1.00 H new ATOM 0 HD2 PRO A 23 -10.316 -9.516 1.878 1.00 1.00 H new ATOM 0 HD3 PRO A 23 -10.985 -10.245 0.431 1.00 1.00 H new ATOM 310 N GLY A 24 -8.729 -13.292 4.332 1.00 1.00 N ATOM 311 CA GLY A 24 -7.985 -13.085 5.564 1.00 1.00 C ATOM 312 C GLY A 24 -7.009 -11.915 5.425 1.00 1.00 C ATOM 313 O GLY A 24 -5.796 -12.101 5.503 1.00 1.00 O ATOM 0 H GLY A 24 -8.452 -14.117 3.801 1.00 1.00 H new ATOM 0 HA2 GLY A 24 -8.678 -12.890 6.383 1.00 1.00 H new ATOM 0 HA3 GLY A 24 -7.437 -13.992 5.819 1.00 1.00 H new ATOM 317 N ALA A 25 -7.576 -10.734 5.223 1.00 1.00 N ATOM 318 CA ALA A 25 -6.778 -9.574 4.862 1.00 1.00 C ATOM 319 C ALA A 25 -6.763 -8.588 6.032 1.00 1.00 C ATOM 320 O ALA A 25 -7.593 -8.677 6.935 1.00 1.00 O ATOM 321 CB ALA A 25 -7.336 -8.950 3.581 1.00 1.00 C ATOM 0 H ALA A 25 -8.577 -10.556 5.302 1.00 1.00 H new ATOM 0 HA ALA A 25 -5.747 -9.864 4.661 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -6.738 -8.080 3.310 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -7.299 -9.682 2.774 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -8.369 -8.643 3.746 1.00 1.00 H new ATOM 327 N GLN A 26 -5.809 -7.670 5.977 1.00 1.00 N ATOM 328 CA GLN A 26 -5.735 -6.609 6.967 1.00 1.00 C ATOM 329 C GLN A 26 -6.291 -5.305 6.389 1.00 1.00 C ATOM 330 O GLN A 26 -7.093 -4.630 7.033 1.00 1.00 O ATOM 331 CB GLN A 26 -4.299 -6.420 7.461 1.00 1.00 C ATOM 332 CG GLN A 26 -3.806 -7.666 8.200 1.00 1.00 C ATOM 333 CD GLN A 26 -2.325 -7.537 8.564 1.00 1.00 C ATOM 334 OE1 GLN A 26 -1.440 -7.703 7.741 1.00 1.00 O ATOM 335 NE2 GLN A 26 -2.107 -7.233 9.841 1.00 1.00 N ATOM 0 H GLN A 26 -5.081 -7.639 5.263 1.00 1.00 H new ATOM 0 HA GLN A 26 -6.345 -6.894 7.824 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -3.644 -6.211 6.615 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -4.249 -5.556 8.124 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -4.395 -7.813 9.105 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -3.955 -8.547 7.575 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -2.895 -7.108 10.477 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -1.152 -7.125 10.184 1.00 1.00 H new ATOM 344 N CYS A 27 -5.844 -4.991 5.182 1.00 1.00 N ATOM 345 CA CYS A 27 -6.160 -3.708 4.578 1.00 1.00 C ATOM 346 C CYS A 27 -6.496 -3.941 3.104 1.00 1.00 C ATOM 347 O CYS A 27 -6.208 -5.006 2.559 1.00 1.00 O ATOM 348 CB CYS A 27 -5.017 -2.704 4.751 1.00 1.00 C ATOM 349 SG CYS A 27 -3.367 -3.330 4.266 1.00 1.00 S ATOM 0 H CYS A 27 -5.266 -5.603 4.606 1.00 1.00 H new ATOM 0 HA CYS A 27 -7.021 -3.269 5.081 1.00 1.00 H new ATOM 0 HB2 CYS A 27 -5.241 -1.815 4.161 1.00 1.00 H new ATOM 0 HB3 CYS A 27 -4.980 -2.393 5.795 1.00 1.00 H new ATOM 354 N GLY A 28 -7.101 -2.928 2.501 1.00 1.00 N ATOM 355 CA GLY A 28 -7.407 -2.978 1.081 1.00 1.00 C ATOM 356 C GLY A 28 -6.498 -2.036 0.290 1.00 1.00 C ATOM 357 O GLY A 28 -6.165 -2.311 -0.862 1.00 1.00 O ATOM 0 H GLY A 28 -7.387 -2.068 2.969 1.00 1.00 H new ATOM 0 HA2 GLY A 28 -7.286 -3.998 0.715 1.00 1.00 H new ATOM 0 HA3 GLY A 28 -8.449 -2.703 0.920 1.00 1.00 H new ATOM 361 N GLU A 29 -6.120 -0.945 0.940 1.00 1.00 N ATOM 362 CA GLU A 29 -5.398 0.118 0.263 1.00 1.00 C ATOM 363 C GLU A 29 -4.331 0.707 1.187 1.00 1.00 C ATOM 364 O GLU A 29 -4.389 0.528 2.403 1.00 1.00 O ATOM 365 CB GLU A 29 -6.355 1.203 -0.232 1.00 1.00 C ATOM 366 CG GLU A 29 -7.256 0.673 -1.348 1.00 1.00 C ATOM 367 CD GLU A 29 -7.957 1.820 -2.079 1.00 1.00 C ATOM 368 OE1 GLU A 29 -7.395 2.920 -2.189 1.00 1.00 O ATOM 369 OE2 GLU A 29 -9.126 1.537 -2.544 1.00 1.00 O ATOM 0 H GLU A 29 -6.301 -0.775 1.929 1.00 1.00 H new ATOM 0 HA GLU A 29 -4.901 -0.306 -0.609 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -6.968 1.558 0.597 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -5.784 2.058 -0.596 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -6.662 0.095 -2.056 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -8.000 -0.004 -0.929 1.00 1.00 H new ATOM 376 N GLY A 30 -3.380 1.398 0.576 1.00 1.00 N ATOM 377 CA GLY A 30 -2.260 1.950 1.320 1.00 1.00 C ATOM 378 C GLY A 30 -0.928 1.567 0.671 1.00 1.00 C ATOM 379 O GLY A 30 -0.821 0.516 0.040 1.00 1.00 O ATOM 0 H GLY A 30 -3.362 1.588 -0.426 1.00 1.00 H new ATOM 0 HA2 GLY A 30 -2.348 3.036 1.364 1.00 1.00 H new ATOM 0 HA3 GLY A 30 -2.286 1.586 2.347 1.00 1.00 H new ATOM 383 N LEU A 31 0.053 2.439 0.850 1.00 1.00 N ATOM 384 CA LEU A 31 1.355 2.236 0.237 1.00 1.00 C ATOM 385 C LEU A 31 1.991 0.968 0.809 1.00 1.00 C ATOM 386 O LEU A 31 2.677 0.237 0.097 1.00 1.00 O ATOM 387 CB LEU A 31 2.223 3.486 0.397 1.00 1.00 C ATOM 388 CG LEU A 31 1.704 4.755 -0.281 1.00 1.00 C ATOM 389 CD1 LEU A 31 2.572 5.963 0.076 1.00 1.00 C ATOM 390 CD2 LEU A 31 1.587 4.560 -1.794 1.00 1.00 C ATOM 0 H LEU A 31 -0.027 3.287 1.410 1.00 1.00 H new ATOM 0 HA LEU A 31 1.251 2.084 -0.837 1.00 1.00 H new ATOM 0 HB2 LEU A 31 2.340 3.689 1.462 1.00 1.00 H new ATOM 0 HB3 LEU A 31 3.216 3.268 0.003 1.00 1.00 H new ATOM 0 HG LEU A 31 0.701 4.957 0.096 1.00 1.00 H new ATOM 0 HD11 LEU A 31 2.181 6.851 -0.419 1.00 1.00 H new ATOM 0 HD12 LEU A 31 2.559 6.114 1.155 1.00 1.00 H new ATOM 0 HD13 LEU A 31 3.596 5.785 -0.253 1.00 1.00 H new ATOM 0 HD21 LEU A 31 1.216 5.477 -2.251 1.00 1.00 H new ATOM 0 HD22 LEU A 31 2.567 4.319 -2.207 1.00 1.00 H new ATOM 0 HD23 LEU A 31 0.895 3.744 -2.003 1.00 1.00 H new ATOM 402 N CYS A 32 1.740 0.746 2.092 1.00 1.00 N ATOM 403 CA CYS A 32 2.398 -0.334 2.806 1.00 1.00 C ATOM 404 C CYS A 32 1.485 -1.561 2.770 1.00 1.00 C ATOM 405 O CYS A 32 1.801 -2.593 3.361 1.00 1.00 O ATOM 406 CB CYS A 32 2.755 0.069 4.238 1.00 1.00 C ATOM 407 SG CYS A 32 4.148 1.248 4.379 1.00 1.00 S ATOM 0 H CYS A 32 1.090 1.296 2.654 1.00 1.00 H new ATOM 0 HA CYS A 32 3.344 -0.571 2.319 1.00 1.00 H new ATOM 0 HB2 CYS A 32 1.875 0.510 4.706 1.00 1.00 H new ATOM 0 HB3 CYS A 32 3.000 -0.830 4.803 1.00 1.00 H new ATOM 412 N CYS A 33 0.369 -1.408 2.071 1.00 1.00 N ATOM 413 CA CYS A 33 -0.636 -2.456 2.027 1.00 1.00 C ATOM 414 C CYS A 33 -0.338 -3.358 0.827 1.00 1.00 C ATOM 415 O CYS A 33 -0.743 -3.058 -0.295 1.00 1.00 O ATOM 416 CB CYS A 33 -2.052 -1.880 1.970 1.00 1.00 C ATOM 417 SG CYS A 33 -3.389 -3.103 2.224 1.00 1.00 S ATOM 0 H CYS A 33 0.139 -0.574 1.531 1.00 1.00 H new ATOM 0 HA CYS A 33 -0.591 -3.045 2.943 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -2.143 -1.101 2.727 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -2.196 -1.402 1.001 1.00 1.00 H new ATOM 422 N GLU A 34 0.369 -4.444 1.104 1.00 1.00 N ATOM 423 CA GLU A 34 0.720 -5.394 0.063 1.00 1.00 C ATOM 424 C GLU A 34 -0.007 -6.722 0.290 1.00 1.00 C ATOM 425 O GLU A 34 -0.039 -7.233 1.409 1.00 1.00 O ATOM 426 CB GLU A 34 2.234 -5.603 -0.002 1.00 1.00 C ATOM 427 CG GLU A 34 2.961 -4.274 -0.222 1.00 1.00 C ATOM 428 CD GLU A 34 4.463 -4.496 -0.411 1.00 1.00 C ATOM 429 OE1 GLU A 34 4.821 -4.808 -1.610 1.00 1.00 O ATOM 430 OE2 GLU A 34 5.234 -4.372 0.553 1.00 1.00 O ATOM 0 H GLU A 34 0.708 -4.687 2.035 1.00 1.00 H new ATOM 0 HA GLU A 34 0.401 -4.986 -0.896 1.00 1.00 H new ATOM 0 HB2 GLU A 34 2.581 -6.063 0.923 1.00 1.00 H new ATOM 0 HB3 GLU A 34 2.475 -6.292 -0.811 1.00 1.00 H new ATOM 0 HG2 GLU A 34 2.551 -3.772 -1.098 1.00 1.00 H new ATOM 0 HG3 GLU A 34 2.791 -3.617 0.631 1.00 1.00 H new ATOM 437 N GLN A 35 -0.572 -7.242 -0.789 1.00 1.00 N ATOM 438 CA GLN A 35 -1.369 -8.455 -0.706 1.00 1.00 C ATOM 439 C GLN A 35 -2.496 -8.281 0.314 1.00 1.00 C ATOM 440 O GLN A 35 -2.850 -9.224 1.019 1.00 1.00 O ATOM 441 CB GLN A 35 -0.494 -9.661 -0.357 1.00 1.00 C ATOM 442 CG GLN A 35 0.654 -9.814 -1.356 1.00 1.00 C ATOM 443 CD GLN A 35 1.458 -11.086 -1.076 1.00 1.00 C ATOM 444 OE1 GLN A 35 1.331 -12.093 -1.755 1.00 1.00 O ATOM 445 NE2 GLN A 35 2.289 -10.985 -0.044 1.00 1.00 N ATOM 0 H GLN A 35 -0.494 -6.846 -1.726 1.00 1.00 H new ATOM 0 HA GLN A 35 -1.816 -8.642 -1.682 1.00 1.00 H new ATOM 0 HB2 GLN A 35 -0.092 -9.544 0.649 1.00 1.00 H new ATOM 0 HB3 GLN A 35 -1.101 -10.566 -0.354 1.00 1.00 H new ATOM 0 HG2 GLN A 35 0.256 -9.847 -2.370 1.00 1.00 H new ATOM 0 HG3 GLN A 35 1.309 -8.945 -1.298 1.00 1.00 H new ATOM 0 HE21 GLN A 35 2.346 -10.113 0.482 1.00 1.00 H new ATOM 0 HE22 GLN A 35 2.870 -11.780 0.223 1.00 1.00 H new ATOM 454 N CYS A 36 -3.029 -7.068 0.358 1.00 1.00 N ATOM 455 CA CYS A 36 -4.171 -6.784 1.208 1.00 1.00 C ATOM 456 C CYS A 36 -3.732 -6.924 2.667 1.00 1.00 C ATOM 457 O CYS A 36 -4.565 -7.087 3.558 1.00 1.00 O ATOM 458 CB CYS A 36 -5.360 -7.692 0.882 1.00 1.00 C ATOM 459 SG CYS A 36 -5.716 -7.876 -0.903 1.00 1.00 S ATOM 0 H CYS A 36 -2.690 -6.272 -0.182 1.00 1.00 H new ATOM 0 HA CYS A 36 -4.515 -5.765 1.028 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -5.172 -8.679 1.305 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -6.247 -7.297 1.377 1.00 1.00 H new ATOM 464 N LYS A 37 -2.424 -6.854 2.866 1.00 1.00 N ATOM 465 CA LYS A 37 -1.858 -7.033 4.193 1.00 1.00 C ATOM 466 C LYS A 37 -0.761 -5.991 4.420 1.00 1.00 C ATOM 467 O LYS A 37 -0.319 -5.335 3.478 1.00 1.00 O ATOM 468 CB LYS A 37 -1.386 -8.476 4.383 1.00 1.00 C ATOM 469 CG LYS A 37 -2.575 -9.429 4.515 1.00 1.00 C ATOM 470 CD LYS A 37 -2.103 -10.866 4.748 1.00 1.00 C ATOM 471 CE LYS A 37 -1.676 -11.523 3.434 1.00 1.00 C ATOM 472 NZ LYS A 37 -1.277 -12.929 3.664 1.00 1.00 N ATOM 0 H LYS A 37 -1.740 -6.676 2.131 1.00 1.00 H new ATOM 0 HA LYS A 37 -2.617 -6.867 4.957 1.00 1.00 H new ATOM 0 HB2 LYS A 37 -0.768 -8.775 3.536 1.00 1.00 H new ATOM 0 HB3 LYS A 37 -0.761 -8.544 5.273 1.00 1.00 H new ATOM 0 HG2 LYS A 37 -3.209 -9.112 5.343 1.00 1.00 H new ATOM 0 HG3 LYS A 37 -3.184 -9.384 3.612 1.00 1.00 H new ATOM 0 HD2 LYS A 37 -1.268 -10.869 5.448 1.00 1.00 H new ATOM 0 HD3 LYS A 37 -2.905 -11.446 5.205 1.00 1.00 H new ATOM 0 HE2 LYS A 37 -2.497 -11.484 2.718 1.00 1.00 H new ATOM 0 HE3 LYS A 37 -0.845 -10.970 2.997 1.00 1.00 H new ATOM 0 HZ1 LYS A 37 -0.990 -13.360 2.762 1.00 1.00 H new ATOM 0 HZ2 LYS A 37 -0.480 -12.959 4.331 1.00 1.00 H new ATOM 0 HZ3 LYS A 37 -2.080 -13.457 4.060 1.00 1.00 H new ATOM 485 N PHE A 38 -0.353 -5.873 5.676 1.00 1.00 N ATOM 486 CA PHE A 38 0.695 -4.933 6.036 1.00 1.00 C ATOM 487 C PHE A 38 2.075 -5.483 5.668 1.00 1.00 C ATOM 488 O PHE A 38 2.395 -6.628 5.983 1.00 1.00 O ATOM 489 CB PHE A 38 0.623 -4.742 7.552 1.00 1.00 C ATOM 490 CG PHE A 38 -0.489 -3.795 8.007 1.00 1.00 C ATOM 491 CD1 PHE A 38 -1.768 -3.996 7.590 1.00 1.00 C ATOM 492 CD2 PHE A 38 -0.198 -2.750 8.829 1.00 1.00 C ATOM 493 CE1 PHE A 38 -2.800 -3.117 8.013 1.00 1.00 C ATOM 494 CE2 PHE A 38 -1.230 -1.871 9.251 1.00 1.00 C ATOM 495 CZ PHE A 38 -2.508 -2.072 8.834 1.00 1.00 C ATOM 0 H PHE A 38 -0.729 -6.412 6.456 1.00 1.00 H new ATOM 0 HA PHE A 38 0.553 -3.994 5.500 1.00 1.00 H new ATOM 0 HB2 PHE A 38 0.475 -5.713 8.024 1.00 1.00 H new ATOM 0 HB3 PHE A 38 1.580 -4.359 7.906 1.00 1.00 H new ATOM 0 HD1 PHE A 38 -1.999 -4.825 6.937 1.00 1.00 H new ATOM 0 HD2 PHE A 38 0.817 -2.590 9.160 1.00 1.00 H new ATOM 0 HE1 PHE A 38 -3.816 -3.278 7.683 1.00 1.00 H new ATOM 0 HE2 PHE A 38 -0.999 -1.042 9.904 1.00 1.00 H new ATOM 0 HZ PHE A 38 -3.292 -1.402 9.154 1.00 1.00 H new ATOM 505 N SER A 39 2.855 -4.640 5.007 1.00 1.00 N ATOM 506 CA SER A 39 4.173 -5.045 4.547 1.00 1.00 C ATOM 507 C SER A 39 5.042 -5.449 5.740 1.00 1.00 C ATOM 508 O SER A 39 4.684 -5.189 6.889 1.00 1.00 O ATOM 509 CB SER A 39 4.848 -3.924 3.755 1.00 1.00 C ATOM 510 OG SER A 39 5.444 -2.950 4.608 1.00 1.00 O ATOM 0 H SER A 39 2.600 -3.679 4.779 1.00 1.00 H new ATOM 0 HA SER A 39 4.056 -5.902 3.884 1.00 1.00 H new ATOM 0 HB2 SER A 39 5.611 -4.350 3.103 1.00 1.00 H new ATOM 0 HB3 SER A 39 4.112 -3.441 3.112 1.00 1.00 H new ATOM 0 HG SER A 39 6.290 -3.298 4.961 1.00 1.00 H new ATOM 516 N ARG A 40 6.166 -6.076 5.428 1.00 1.00 N ATOM 517 CA ARG A 40 7.209 -6.281 6.419 1.00 1.00 C ATOM 518 C ARG A 40 7.900 -4.955 6.742 1.00 1.00 C ATOM 519 O ARG A 40 7.810 -4.000 5.973 1.00 1.00 O ATOM 520 CB ARG A 40 8.251 -7.285 5.921 1.00 1.00 C ATOM 521 CG ARG A 40 9.010 -6.733 4.711 1.00 1.00 C ATOM 522 CD ARG A 40 10.395 -6.225 5.117 1.00 1.00 C ATOM 523 NE ARG A 40 11.149 -5.800 3.917 1.00 1.00 N ATOM 524 CZ ARG A 40 12.316 -5.121 3.958 1.00 1.00 C ATOM 525 NH1 ARG A 40 12.875 -4.793 5.142 1.00 1.00 N ATOM 526 NH2 ARG A 40 12.900 -4.785 2.824 1.00 1.00 N ATOM 0 H ARG A 40 6.378 -6.449 4.503 1.00 1.00 H new ATOM 0 HA ARG A 40 6.740 -6.679 7.319 1.00 1.00 H new ATOM 0 HB2 ARG A 40 8.954 -7.513 6.722 1.00 1.00 H new ATOM 0 HB3 ARG A 40 7.760 -8.220 5.651 1.00 1.00 H new ATOM 0 HG2 ARG A 40 9.112 -7.512 3.955 1.00 1.00 H new ATOM 0 HG3 ARG A 40 8.440 -5.922 4.259 1.00 1.00 H new ATOM 0 HD2 ARG A 40 10.296 -5.389 5.810 1.00 1.00 H new ATOM 0 HD3 ARG A 40 10.941 -7.010 5.640 1.00 1.00 H new ATOM 0 HE ARG A 40 10.764 -6.034 3.002 1.00 1.00 H new ATOM 0 HH11 ARG A 40 12.416 -5.058 6.014 1.00 1.00 H new ATOM 0 HH12 ARG A 40 13.756 -4.280 5.165 1.00 1.00 H new ATOM 0 HH21 ARG A 40 12.470 -5.038 1.934 1.00 1.00 H new ATOM 0 HH22 ARG A 40 13.782 -4.272 2.837 1.00 1.00 H new ATOM 539 N ALA A 41 8.577 -4.940 7.882 1.00 1.00 N ATOM 540 CA ALA A 41 9.145 -3.707 8.398 1.00 1.00 C ATOM 541 C ALA A 41 10.468 -3.423 7.686 1.00 1.00 C ATOM 542 O ALA A 41 11.369 -4.260 7.684 1.00 1.00 O ATOM 543 CB ALA A 41 9.311 -3.817 9.915 1.00 1.00 C ATOM 0 H ALA A 41 8.744 -5.762 8.462 1.00 1.00 H new ATOM 0 HA ALA A 41 8.479 -2.867 8.203 1.00 1.00 H new ATOM 0 HB1 ALA A 41 9.737 -2.892 10.302 1.00 1.00 H new ATOM 0 HB2 ALA A 41 8.338 -3.989 10.376 1.00 1.00 H new ATOM 0 HB3 ALA A 41 9.976 -4.649 10.149 1.00 1.00 H new ATOM 549 N GLY A 42 10.544 -2.238 7.097 1.00 1.00 N ATOM 550 CA GLY A 42 11.771 -1.798 6.454 1.00 1.00 C ATOM 551 C GLY A 42 11.635 -1.833 4.931 1.00 1.00 C ATOM 552 O GLY A 42 12.556 -1.446 4.212 1.00 1.00 O ATOM 0 H GLY A 42 9.775 -1.569 7.052 1.00 1.00 H new ATOM 0 HA2 GLY A 42 12.013 -0.786 6.778 1.00 1.00 H new ATOM 0 HA3 GLY A 42 12.598 -2.438 6.764 1.00 1.00 H new ATOM 556 N LYS A 43 10.479 -2.300 4.482 1.00 1.00 N ATOM 557 CA LYS A 43 10.155 -2.261 3.066 1.00 1.00 C ATOM 558 C LYS A 43 10.035 -0.804 2.614 1.00 1.00 C ATOM 559 O LYS A 43 9.217 -0.053 3.143 1.00 1.00 O ATOM 560 CB LYS A 43 8.907 -3.099 2.779 1.00 1.00 C ATOM 561 CG LYS A 43 8.629 -3.171 1.276 1.00 1.00 C ATOM 562 CD LYS A 43 9.438 -4.293 0.622 1.00 1.00 C ATOM 563 CE LYS A 43 8.699 -5.629 0.717 1.00 1.00 C ATOM 564 NZ LYS A 43 9.521 -6.718 0.143 1.00 1.00 N ATOM 0 H LYS A 43 9.755 -2.707 5.074 1.00 1.00 H new ATOM 0 HA LYS A 43 10.956 -2.712 2.479 1.00 1.00 H new ATOM 0 HB2 LYS A 43 9.041 -4.105 3.176 1.00 1.00 H new ATOM 0 HB3 LYS A 43 8.048 -2.666 3.291 1.00 1.00 H new ATOM 0 HG2 LYS A 43 7.565 -3.339 1.107 1.00 1.00 H new ATOM 0 HG3 LYS A 43 8.880 -2.218 0.810 1.00 1.00 H new ATOM 0 HD2 LYS A 43 9.624 -4.050 -0.424 1.00 1.00 H new ATOM 0 HD3 LYS A 43 10.410 -4.376 1.108 1.00 1.00 H new ATOM 0 HE2 LYS A 43 8.468 -5.850 1.759 1.00 1.00 H new ATOM 0 HE3 LYS A 43 7.749 -5.564 0.187 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 9.005 -7.618 0.216 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 9.720 -6.513 -0.857 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 10.417 -6.790 0.667 1.00 1.00 H new ATOM 577 N ILE A 44 10.863 -0.450 1.642 1.00 1.00 N ATOM 578 CA ILE A 44 10.824 0.889 1.078 1.00 1.00 C ATOM 579 C ILE A 44 9.455 1.128 0.436 1.00 1.00 C ATOM 580 O ILE A 44 9.035 0.372 -0.438 1.00 1.00 O ATOM 581 CB ILE A 44 11.997 1.101 0.119 1.00 1.00 C ATOM 582 CG1 ILE A 44 13.244 1.569 0.874 1.00 1.00 C ATOM 583 CG2 ILE A 44 11.617 2.060 -1.010 1.00 1.00 C ATOM 584 CD1 ILE A 44 13.899 0.407 1.624 1.00 1.00 C ATOM 0 H ILE A 44 11.564 -1.066 1.231 1.00 1.00 H new ATOM 0 HA ILE A 44 10.944 1.636 1.863 1.00 1.00 H new ATOM 0 HB ILE A 44 12.239 0.143 -0.341 1.00 1.00 H new ATOM 0 HG12 ILE A 44 13.957 2.002 0.172 1.00 1.00 H new ATOM 0 HG13 ILE A 44 12.973 2.355 1.579 1.00 1.00 H new ATOM 0 HG21 ILE A 44 12.469 2.193 -1.677 1.00 1.00 H new ATOM 0 HG22 ILE A 44 10.778 1.648 -1.571 1.00 1.00 H new ATOM 0 HG23 ILE A 44 11.333 3.024 -0.588 1.00 1.00 H new ATOM 0 HD11 ILE A 44 14.782 0.766 2.152 1.00 1.00 H new ATOM 0 HD12 ILE A 44 13.191 -0.008 2.342 1.00 1.00 H new ATOM 0 HD13 ILE A 44 14.191 -0.366 0.913 1.00 1.00 H new ATOM 596 N CYS A 45 8.798 2.183 0.896 1.00 1.00 N ATOM 597 CA CYS A 45 7.560 2.622 0.275 1.00 1.00 C ATOM 598 C CYS A 45 7.911 3.530 -0.906 1.00 1.00 C ATOM 599 O CYS A 45 7.332 3.405 -1.984 1.00 1.00 O ATOM 600 CB CYS A 45 6.640 3.320 1.278 1.00 1.00 C ATOM 601 SG CYS A 45 6.516 2.497 2.908 1.00 1.00 S ATOM 0 H CYS A 45 9.100 2.746 1.691 1.00 1.00 H new ATOM 0 HA CYS A 45 7.004 1.756 -0.086 1.00 1.00 H new ATOM 0 HB2 CYS A 45 6.996 4.339 1.428 1.00 1.00 H new ATOM 0 HB3 CYS A 45 5.642 3.391 0.846 1.00 1.00 H new ATOM 606 N ARG A 46 8.858 4.424 -0.662 1.00 1.00 N ATOM 607 CA ARG A 46 8.974 5.630 -1.465 1.00 1.00 C ATOM 608 C ARG A 46 10.445 5.945 -1.740 1.00 1.00 C ATOM 609 O ARG A 46 11.281 5.860 -0.842 1.00 1.00 O ATOM 610 CB ARG A 46 8.327 6.824 -0.761 1.00 1.00 C ATOM 611 CG ARG A 46 7.978 7.927 -1.762 1.00 1.00 C ATOM 612 CD ARG A 46 7.239 9.078 -1.074 1.00 1.00 C ATOM 613 NE ARG A 46 5.934 8.605 -0.561 1.00 1.00 N ATOM 614 CZ ARG A 46 5.608 8.559 0.748 1.00 1.00 C ATOM 615 NH1 ARG A 46 6.571 8.548 1.694 1.00 1.00 N ATOM 616 NH2 ARG A 46 4.333 8.524 1.090 1.00 1.00 N ATOM 0 H ARG A 46 9.552 4.338 0.080 1.00 1.00 H new ATOM 0 HA ARG A 46 8.455 5.453 -2.407 1.00 1.00 H new ATOM 0 HB2 ARG A 46 7.425 6.500 -0.242 1.00 1.00 H new ATOM 0 HB3 ARG A 46 9.006 7.216 -0.004 1.00 1.00 H new ATOM 0 HG2 ARG A 46 8.889 8.302 -2.228 1.00 1.00 H new ATOM 0 HG3 ARG A 46 7.358 7.517 -2.559 1.00 1.00 H new ATOM 0 HD2 ARG A 46 7.841 9.470 -0.254 1.00 1.00 H new ATOM 0 HD3 ARG A 46 7.088 9.897 -1.778 1.00 1.00 H new ATOM 0 HE ARG A 46 5.238 8.294 -1.239 1.00 1.00 H new ATOM 0 HH11 ARG A 46 7.554 8.575 1.422 1.00 1.00 H new ATOM 0 HH12 ARG A 46 6.316 8.513 2.681 1.00 1.00 H new ATOM 0 HH21 ARG A 46 3.611 8.532 0.369 1.00 1.00 H new ATOM 0 HH22 ARG A 46 4.070 8.489 2.075 1.00 1.00 H new ATOM 629 N ILE A 47 10.717 6.302 -2.987 1.00 1.00 N ATOM 630 CA ILE A 47 12.083 6.569 -3.408 1.00 1.00 C ATOM 631 C ILE A 47 12.457 8.002 -3.027 1.00 1.00 C ATOM 632 O ILE A 47 11.687 8.933 -3.260 1.00 1.00 O ATOM 633 CB ILE A 47 12.253 6.264 -4.898 1.00 1.00 C ATOM 634 CG1 ILE A 47 11.658 4.899 -5.250 1.00 1.00 C ATOM 635 CG2 ILE A 47 13.720 6.375 -5.315 1.00 1.00 C ATOM 636 CD1 ILE A 47 12.191 3.812 -4.316 1.00 1.00 C ATOM 0 H ILE A 47 10.015 6.413 -3.719 1.00 1.00 H new ATOM 0 HA ILE A 47 12.778 5.909 -2.890 1.00 1.00 H new ATOM 0 HB ILE A 47 11.699 7.012 -5.466 1.00 1.00 H new ATOM 0 HG12 ILE A 47 10.571 4.943 -5.180 1.00 1.00 H new ATOM 0 HG13 ILE A 47 11.901 4.648 -6.282 1.00 1.00 H new ATOM 0 HG21 ILE A 47 13.814 6.154 -6.378 1.00 1.00 H new ATOM 0 HG22 ILE A 47 14.078 7.386 -5.122 1.00 1.00 H new ATOM 0 HG23 ILE A 47 14.316 5.664 -4.742 1.00 1.00 H new ATOM 0 HD11 ILE A 47 11.752 2.852 -4.588 1.00 1.00 H new ATOM 0 HD12 ILE A 47 13.276 3.754 -4.407 1.00 1.00 H new ATOM 0 HD13 ILE A 47 11.925 4.054 -3.287 1.00 1.00 H new ATOM 648 N PRO A 48 13.672 8.139 -2.431 1.00 1.00 N ATOM 649 CA PRO A 48 14.202 9.453 -2.106 1.00 1.00 C ATOM 650 C PRO A 48 14.699 10.170 -3.363 1.00 1.00 C ATOM 651 O PRO A 48 14.713 9.590 -4.448 1.00 1.00 O ATOM 652 CB PRO A 48 15.307 9.192 -1.096 1.00 1.00 C ATOM 653 CG PRO A 48 15.666 7.722 -1.241 1.00 1.00 C ATOM 654 CD PRO A 48 14.569 7.052 -2.053 1.00 1.00 C ATOM 0 HA PRO A 48 13.447 10.119 -1.688 1.00 1.00 H new ATOM 0 HB2 PRO A 48 16.172 9.826 -1.291 1.00 1.00 H new ATOM 0 HB3 PRO A 48 14.971 9.414 -0.083 1.00 1.00 H new ATOM 0 HG2 PRO A 48 16.630 7.612 -1.738 1.00 1.00 H new ATOM 0 HG3 PRO A 48 15.757 7.253 -0.261 1.00 1.00 H new ATOM 0 HD2 PRO A 48 14.976 6.551 -2.931 1.00 1.00 H new ATOM 0 HD3 PRO A 48 14.049 6.295 -1.467 1.00 1.00 H new ATOM 662 N ARG A 49 15.095 11.420 -3.175 1.00 1.00 N ATOM 663 CA ARG A 49 15.900 12.108 -4.170 1.00 1.00 C ATOM 664 C ARG A 49 16.999 12.927 -3.492 1.00 1.00 C ATOM 665 O ARG A 49 16.922 13.205 -2.296 1.00 1.00 O ATOM 666 CB ARG A 49 15.038 13.038 -5.028 1.00 1.00 C ATOM 667 CG ARG A 49 14.316 14.072 -4.160 1.00 1.00 C ATOM 668 CD ARG A 49 13.497 15.034 -5.022 1.00 1.00 C ATOM 669 NE ARG A 49 12.852 16.055 -4.167 1.00 1.00 N ATOM 670 CZ ARG A 49 13.486 17.140 -3.674 1.00 1.00 C ATOM 671 NH1 ARG A 49 14.794 17.347 -3.937 1.00 1.00 N ATOM 672 NH2 ARG A 49 12.809 17.995 -2.932 1.00 1.00 N ATOM 0 H ARG A 49 14.873 11.975 -2.348 1.00 1.00 H new ATOM 0 HA ARG A 49 16.350 11.351 -4.812 1.00 1.00 H new ATOM 0 HB2 ARG A 49 15.664 13.547 -5.761 1.00 1.00 H new ATOM 0 HB3 ARG A 49 14.307 12.452 -5.585 1.00 1.00 H new ATOM 0 HG2 ARG A 49 13.661 13.564 -3.452 1.00 1.00 H new ATOM 0 HG3 ARG A 49 15.044 14.633 -3.574 1.00 1.00 H new ATOM 0 HD2 ARG A 49 14.142 15.517 -5.756 1.00 1.00 H new ATOM 0 HD3 ARG A 49 12.739 14.482 -5.578 1.00 1.00 H new ATOM 0 HE ARG A 49 11.866 15.931 -3.936 1.00 1.00 H new ATOM 0 HH11 ARG A 49 15.310 16.681 -4.512 1.00 1.00 H new ATOM 0 HH12 ARG A 49 15.266 18.169 -3.561 1.00 1.00 H new ATOM 0 HH21 ARG A 49 11.821 17.831 -2.738 1.00 1.00 H new ATOM 0 HH22 ARG A 49 13.273 18.820 -2.552 1.00 1.00 H new ATOM 685 N GLY A 50 17.998 13.288 -4.283 1.00 1.00 N ATOM 686 CA GLY A 50 19.125 14.047 -3.768 1.00 1.00 C ATOM 687 C GLY A 50 20.001 13.181 -2.859 1.00 1.00 C ATOM 688 O GLY A 50 20.775 12.357 -3.341 1.00 1.00 O ATOM 0 H GLY A 50 18.051 13.069 -5.278 1.00 1.00 H new ATOM 0 HA2 GLY A 50 19.721 14.428 -4.597 1.00 1.00 H new ATOM 0 HA3 GLY A 50 18.762 14.912 -3.213 1.00 1.00 H new ATOM 692 N ASP A 51 19.847 13.397 -1.562 1.00 1.00 N ATOM 693 CA ASP A 51 20.469 12.527 -0.578 1.00 1.00 C ATOM 694 C ASP A 51 19.489 12.279 0.570 1.00 1.00 C ATOM 695 O ASP A 51 19.903 12.023 1.700 1.00 1.00 O ATOM 696 CB ASP A 51 21.729 13.167 0.005 1.00 1.00 C ATOM 697 CG ASP A 51 22.720 12.186 0.636 1.00 1.00 C ATOM 698 OD1 ASP A 51 23.594 11.632 -0.047 1.00 1.00 O ATOM 699 OD2 ASP A 51 22.567 11.996 1.903 1.00 1.00 O ATOM 0 H ASP A 51 19.300 14.163 -1.168 1.00 1.00 H new ATOM 0 HA ASP A 51 20.736 11.594 -1.074 1.00 1.00 H new ATOM 0 HB2 ASP A 51 22.239 13.716 -0.786 1.00 1.00 H new ATOM 0 HB3 ASP A 51 21.432 13.896 0.759 1.00 1.00 H new ATOM 704 N MET A 52 18.208 12.365 0.242 1.00 1.00 N ATOM 705 CA MET A 52 17.166 12.145 1.230 1.00 1.00 C ATOM 706 C MET A 52 17.097 10.671 1.635 1.00 1.00 C ATOM 707 O MET A 52 17.531 9.797 0.887 1.00 1.00 O ATOM 708 CB MET A 52 15.817 12.580 0.655 1.00 1.00 C ATOM 709 CG MET A 52 15.695 14.105 0.637 1.00 1.00 C ATOM 710 SD MET A 52 15.365 14.710 2.284 1.00 1.00 S ATOM 711 CE MET A 52 13.588 14.545 2.324 1.00 1.00 C ATOM 0 H MET A 52 17.868 12.584 -0.694 1.00 1.00 H new ATOM 0 HA MET A 52 17.401 12.735 2.116 1.00 1.00 H new ATOM 0 HB2 MET A 52 15.706 12.191 -0.357 1.00 1.00 H new ATOM 0 HB3 MET A 52 15.009 12.154 1.250 1.00 1.00 H new ATOM 0 HG2 MET A 52 16.615 14.547 0.256 1.00 1.00 H new ATOM 0 HG3 MET A 52 14.893 14.406 -0.037 1.00 1.00 H new ATOM 0 HE1 MET A 52 13.213 14.882 3.291 1.00 1.00 H new ATOM 0 HE2 MET A 52 13.148 15.152 1.533 1.00 1.00 H new ATOM 0 HE3 MET A 52 13.316 13.500 2.173 1.00 1.00 H new ATOM 721 N PRO A 53 16.534 10.435 2.850 1.00 1.00 N ATOM 722 CA PRO A 53 16.355 9.079 3.342 1.00 1.00 C ATOM 723 C PRO A 53 15.193 8.386 2.629 1.00 1.00 C ATOM 724 O PRO A 53 14.190 9.022 2.308 1.00 1.00 O ATOM 725 CB PRO A 53 16.131 9.229 4.837 1.00 1.00 C ATOM 726 CG PRO A 53 15.729 10.679 5.056 1.00 1.00 C ATOM 727 CD PRO A 53 16.054 11.448 3.785 1.00 1.00 C ATOM 0 HA PRO A 53 17.218 8.443 3.145 1.00 1.00 H new ATOM 0 HB2 PRO A 53 15.352 8.551 5.185 1.00 1.00 H new ATOM 0 HB3 PRO A 53 17.036 8.987 5.394 1.00 1.00 H new ATOM 0 HG2 PRO A 53 14.666 10.750 5.284 1.00 1.00 H new ATOM 0 HG3 PRO A 53 16.266 11.100 5.906 1.00 1.00 H new ATOM 0 HD2 PRO A 53 15.174 11.960 3.396 1.00 1.00 H new ATOM 0 HD3 PRO A 53 16.812 12.210 3.966 1.00 1.00 H new ATOM 735 N ASP A 54 15.365 7.092 2.403 1.00 1.00 N ATOM 736 CA ASP A 54 14.301 6.284 1.832 1.00 1.00 C ATOM 737 C ASP A 54 13.196 6.092 2.873 1.00 1.00 C ATOM 738 O ASP A 54 13.478 5.806 4.036 1.00 1.00 O ATOM 739 CB ASP A 54 14.816 4.900 1.429 1.00 1.00 C ATOM 740 CG ASP A 54 15.715 4.218 2.464 1.00 1.00 C ATOM 741 OD1 ASP A 54 16.112 4.830 3.467 1.00 1.00 O ATOM 742 OD2 ASP A 54 16.011 2.991 2.203 1.00 1.00 O ATOM 0 H ASP A 54 16.225 6.583 2.605 1.00 1.00 H new ATOM 0 HA ASP A 54 13.923 6.800 0.949 1.00 1.00 H new ATOM 0 HB2 ASP A 54 13.961 4.254 1.231 1.00 1.00 H new ATOM 0 HB3 ASP A 54 15.369 4.993 0.494 1.00 1.00 H new ATOM 747 N ASP A 55 11.964 6.258 2.419 1.00 1.00 N ATOM 748 CA ASP A 55 10.815 6.117 3.298 1.00 1.00 C ATOM 749 C ASP A 55 10.444 4.637 3.410 1.00 1.00 C ATOM 750 O ASP A 55 10.339 3.941 2.402 1.00 1.00 O ATOM 751 CB ASP A 55 9.603 6.869 2.747 1.00 1.00 C ATOM 752 CG ASP A 55 8.694 7.496 3.806 1.00 1.00 C ATOM 753 OD1 ASP A 55 7.836 6.821 4.393 1.00 1.00 O ATOM 754 OD2 ASP A 55 8.898 8.751 4.025 1.00 1.00 O ATOM 0 H ASP A 55 11.735 6.489 1.452 1.00 1.00 H new ATOM 0 HA ASP A 55 11.082 6.530 4.271 1.00 1.00 H new ATOM 0 HB2 ASP A 55 9.955 7.656 2.080 1.00 1.00 H new ATOM 0 HB3 ASP A 55 9.011 6.181 2.143 1.00 1.00 H new ATOM 759 N ARG A 56 10.255 4.199 4.647 1.00 1.00 N ATOM 760 CA ARG A 56 10.180 2.777 4.934 1.00 1.00 C ATOM 761 C ARG A 56 8.891 2.455 5.692 1.00 1.00 C ATOM 762 O ARG A 56 8.418 3.262 6.491 1.00 1.00 O ATOM 763 CB ARG A 56 11.380 2.320 5.766 1.00 1.00 C ATOM 764 CG ARG A 56 12.678 2.427 4.964 1.00 1.00 C ATOM 765 CD ARG A 56 13.900 2.271 5.872 1.00 1.00 C ATOM 766 NE ARG A 56 15.126 2.145 5.053 1.00 1.00 N ATOM 767 CZ ARG A 56 16.377 2.141 5.559 1.00 1.00 C ATOM 768 NH1 ARG A 56 16.577 2.198 6.894 1.00 1.00 N ATOM 769 NH2 ARG A 56 17.403 2.082 4.730 1.00 1.00 N ATOM 0 H ARG A 56 10.152 4.804 5.461 1.00 1.00 H new ATOM 0 HA ARG A 56 10.188 2.246 3.982 1.00 1.00 H new ATOM 0 HB2 ARG A 56 11.454 2.928 6.667 1.00 1.00 H new ATOM 0 HB3 ARG A 56 11.232 1.289 6.088 1.00 1.00 H new ATOM 0 HG2 ARG A 56 12.696 1.660 4.190 1.00 1.00 H new ATOM 0 HG3 ARG A 56 12.718 3.391 4.457 1.00 1.00 H new ATOM 0 HD2 ARG A 56 13.983 3.132 6.535 1.00 1.00 H new ATOM 0 HD3 ARG A 56 13.783 1.391 6.505 1.00 1.00 H new ATOM 0 HE ARG A 56 15.019 2.056 4.043 1.00 1.00 H new ATOM 0 HH11 ARG A 56 15.779 2.244 7.528 1.00 1.00 H new ATOM 0 HH12 ARG A 56 17.526 2.194 7.268 1.00 1.00 H new ATOM 0 HH21 ARG A 56 17.244 2.040 3.723 1.00 1.00 H new ATOM 0 HH22 ARG A 56 18.355 2.078 5.096 1.00 1.00 H new ATOM 782 N CYS A 57 8.358 1.274 5.414 1.00 1.00 N ATOM 783 CA CYS A 57 7.196 0.788 6.138 1.00 1.00 C ATOM 784 C CYS A 57 7.650 0.340 7.528 1.00 1.00 C ATOM 785 O CYS A 57 8.749 -0.188 7.686 1.00 1.00 O ATOM 786 CB CYS A 57 6.486 -0.334 5.379 1.00 1.00 C ATOM 787 SG CYS A 57 5.767 0.161 3.771 1.00 1.00 S ATOM 0 H CYS A 57 8.710 0.639 4.697 1.00 1.00 H new ATOM 0 HA CYS A 57 6.464 1.589 6.237 1.00 1.00 H new ATOM 0 HB2 CYS A 57 7.195 -1.144 5.210 1.00 1.00 H new ATOM 0 HB3 CYS A 57 5.691 -0.733 6.009 1.00 1.00 H new ATOM 792 N THR A 58 6.778 0.566 8.502 1.00 1.00 N ATOM 793 CA THR A 58 7.007 0.060 9.844 1.00 1.00 C ATOM 794 C THR A 58 6.481 -1.371 9.971 1.00 1.00 C ATOM 795 O THR A 58 6.951 -2.136 10.812 1.00 1.00 O ATOM 796 CB THR A 58 6.366 1.035 10.833 1.00 1.00 C ATOM 797 OG1 THR A 58 5.108 1.349 10.243 1.00 1.00 O ATOM 798 CG2 THR A 58 7.098 2.378 10.890 1.00 1.00 C ATOM 0 H THR A 58 5.912 1.093 8.387 1.00 1.00 H new ATOM 0 HA THR A 58 8.072 0.002 10.069 1.00 1.00 H new ATOM 0 HB THR A 58 6.352 0.588 11.827 1.00 1.00 H new ATOM 0 HG1 THR A 58 4.624 1.976 10.820 1.00 1.00 H new ATOM 0 HG21 THR A 58 6.602 3.033 11.607 1.00 1.00 H new ATOM 0 HG22 THR A 58 8.131 2.217 11.200 1.00 1.00 H new ATOM 0 HG23 THR A 58 7.083 2.843 9.904 1.00 1.00 H new ATOM 806 N GLY A 59 5.513 -1.688 9.125 1.00 1.00 N ATOM 807 CA GLY A 59 4.734 -2.903 9.300 1.00 1.00 C ATOM 808 C GLY A 59 3.647 -2.709 10.359 1.00 1.00 C ATOM 809 O GLY A 59 2.961 -3.660 10.730 1.00 1.00 O ATOM 0 H GLY A 59 5.250 -1.125 8.316 1.00 1.00 H new ATOM 0 HA2 GLY A 59 4.277 -3.186 8.352 1.00 1.00 H new ATOM 0 HA3 GLY A 59 5.391 -3.722 9.594 1.00 1.00 H new ATOM 813 N GLN A 60 3.525 -1.472 10.816 1.00 1.00 N ATOM 814 CA GLN A 60 2.543 -1.145 11.836 1.00 1.00 C ATOM 815 C GLN A 60 1.469 -0.219 11.262 1.00 1.00 C ATOM 816 O GLN A 60 0.590 0.244 11.987 1.00 1.00 O ATOM 817 CB GLN A 60 3.212 -0.515 13.060 1.00 1.00 C ATOM 818 CG GLN A 60 4.106 -1.528 13.777 1.00 1.00 C ATOM 819 CD GLN A 60 4.870 -0.867 14.928 1.00 1.00 C ATOM 820 OE1 GLN A 60 5.996 -0.422 14.784 1.00 1.00 O ATOM 821 NE2 GLN A 60 4.194 -0.830 16.073 1.00 1.00 N ATOM 0 H GLN A 60 4.090 -0.684 10.499 1.00 1.00 H new ATOM 0 HA GLN A 60 2.064 -2.069 12.160 1.00 1.00 H new ATOM 0 HB2 GLN A 60 3.806 0.346 12.752 1.00 1.00 H new ATOM 0 HB3 GLN A 60 2.450 -0.147 13.747 1.00 1.00 H new ATOM 0 HG2 GLN A 60 3.498 -2.347 14.162 1.00 1.00 H new ATOM 0 HG3 GLN A 60 4.812 -1.961 13.068 1.00 1.00 H new ATOM 0 HE21 GLN A 60 3.254 -1.222 16.123 1.00 1.00 H new ATOM 0 HE22 GLN A 60 4.616 -0.410 16.901 1.00 1.00 H new ATOM 830 N SER A 61 1.575 0.023 9.963 1.00 1.00 N ATOM 831 CA SER A 61 0.752 1.034 9.321 1.00 1.00 C ATOM 832 C SER A 61 0.584 0.706 7.836 1.00 1.00 C ATOM 833 O SER A 61 1.560 0.410 7.147 1.00 1.00 O ATOM 834 CB SER A 61 1.359 2.429 9.490 1.00 1.00 C ATOM 835 OG SER A 61 2.697 2.491 9.001 1.00 1.00 O ATOM 0 H SER A 61 2.218 -0.464 9.338 1.00 1.00 H new ATOM 0 HA SER A 61 -0.227 1.033 9.801 1.00 1.00 H new ATOM 0 HB2 SER A 61 0.745 3.158 8.961 1.00 1.00 H new ATOM 0 HB3 SER A 61 1.345 2.705 10.544 1.00 1.00 H new ATOM 0 HG SER A 61 2.695 2.845 8.087 1.00 1.00 H new ATOM 841 N ALA A 62 -0.661 0.769 7.387 1.00 1.00 N ATOM 842 CA ALA A 62 -0.980 0.413 6.014 1.00 1.00 C ATOM 843 C ALA A 62 -0.535 1.541 5.082 1.00 1.00 C ATOM 844 O ALA A 62 -0.286 1.312 3.900 1.00 1.00 O ATOM 845 CB ALA A 62 -2.477 0.118 5.898 1.00 1.00 C ATOM 0 H ALA A 62 -1.461 1.061 7.949 1.00 1.00 H new ATOM 0 HA ALA A 62 -0.445 -0.489 5.718 1.00 1.00 H new ATOM 0 HB1 ALA A 62 -2.717 -0.149 4.869 1.00 1.00 H new ATOM 0 HB2 ALA A 62 -2.737 -0.710 6.557 1.00 1.00 H new ATOM 0 HB3 ALA A 62 -3.045 1.003 6.185 1.00 1.00 H new ATOM 851 N ASP A 63 -0.447 2.735 5.651 1.00 1.00 N ATOM 852 CA ASP A 63 0.242 3.831 4.988 1.00 1.00 C ATOM 853 C ASP A 63 1.672 3.926 5.523 1.00 1.00 C ATOM 854 O ASP A 63 1.975 3.396 6.591 1.00 1.00 O ATOM 855 CB ASP A 63 -0.455 5.164 5.262 1.00 1.00 C ATOM 856 CG ASP A 63 0.073 6.348 4.448 1.00 1.00 C ATOM 857 OD1 ASP A 63 0.788 6.029 3.423 1.00 1.00 O ATOM 858 OD2 ASP A 63 -0.188 7.515 4.777 1.00 1.00 O ATOM 0 H ASP A 63 -0.841 2.968 6.563 1.00 1.00 H new ATOM 0 HA ASP A 63 0.236 3.635 3.916 1.00 1.00 H new ATOM 0 HB2 ASP A 63 -1.520 5.049 5.059 1.00 1.00 H new ATOM 0 HB3 ASP A 63 -0.356 5.398 6.322 1.00 1.00 H new ATOM 863 N CYS A 64 2.512 4.605 4.757 1.00 1.00 N ATOM 864 CA CYS A 64 3.898 4.797 5.152 1.00 1.00 C ATOM 865 C CYS A 64 3.982 6.060 6.012 1.00 1.00 C ATOM 866 O CYS A 64 3.421 7.095 5.656 1.00 1.00 O ATOM 867 CB CYS A 64 4.827 4.869 3.939 1.00 1.00 C ATOM 868 SG CYS A 64 6.474 4.111 4.188 1.00 1.00 S ATOM 0 H CYS A 64 2.260 5.030 3.864 1.00 1.00 H new ATOM 0 HA CYS A 64 4.235 3.939 5.734 1.00 1.00 H new ATOM 0 HB2 CYS A 64 4.340 4.378 3.096 1.00 1.00 H new ATOM 0 HB3 CYS A 64 4.962 5.915 3.664 1.00 1.00 H new ATOM 873 N PRO A 65 4.704 5.928 7.156 1.00 1.00 N ATOM 874 CA PRO A 65 4.932 7.066 8.032 1.00 1.00 C ATOM 875 C PRO A 65 5.976 8.014 7.439 1.00 1.00 C ATOM 876 O PRO A 65 5.639 9.094 6.959 1.00 1.00 O ATOM 877 CB PRO A 65 5.362 6.462 9.358 1.00 1.00 C ATOM 878 CG PRO A 65 5.809 5.042 9.045 1.00 1.00 C ATOM 879 CD PRO A 65 5.322 4.699 7.645 1.00 1.00 C ATOM 0 HA PRO A 65 4.042 7.683 8.161 1.00 1.00 H new ATOM 0 HB2 PRO A 65 6.173 7.037 9.804 1.00 1.00 H new ATOM 0 HB3 PRO A 65 4.539 6.464 10.073 1.00 1.00 H new ATOM 0 HG2 PRO A 65 6.895 4.962 9.102 1.00 1.00 H new ATOM 0 HG3 PRO A 65 5.399 4.343 9.774 1.00 1.00 H new ATOM 0 HD2 PRO A 65 6.147 4.388 7.004 1.00 1.00 H new ATOM 0 HD3 PRO A 65 4.607 3.877 7.665 1.00 1.00 H new ATOM 887 N ARG A 66 7.225 7.574 7.492 1.00 1.00 N ATOM 888 CA ARG A 66 8.345 8.470 7.255 1.00 1.00 C ATOM 889 C ARG A 66 9.643 7.672 7.115 1.00 1.00 C ATOM 890 O ARG A 66 10.364 7.820 6.130 1.00 1.00 O ATOM 891 CB ARG A 66 8.495 9.477 8.396 1.00 1.00 C ATOM 892 CG ARG A 66 9.611 10.480 8.100 1.00 1.00 C ATOM 893 CD ARG A 66 9.654 11.583 9.159 1.00 1.00 C ATOM 894 NE ARG A 66 8.480 12.471 9.013 1.00 1.00 N ATOM 895 CZ ARG A 66 8.182 13.478 9.861 1.00 1.00 C ATOM 896 NH1 ARG A 66 8.996 13.763 10.899 1.00 1.00 N ATOM 897 NH2 ARG A 66 7.082 14.180 9.660 1.00 1.00 N ATOM 0 H ARG A 66 7.486 6.609 7.695 1.00 1.00 H new ATOM 0 HA ARG A 66 8.146 9.012 6.330 1.00 1.00 H new ATOM 0 HB2 ARG A 66 7.554 10.008 8.543 1.00 1.00 H new ATOM 0 HB3 ARG A 66 8.712 8.950 9.325 1.00 1.00 H new ATOM 0 HG2 ARG A 66 10.570 9.963 8.069 1.00 1.00 H new ATOM 0 HG3 ARG A 66 9.456 10.922 7.116 1.00 1.00 H new ATOM 0 HD2 ARG A 66 9.665 11.141 10.156 1.00 1.00 H new ATOM 0 HD3 ARG A 66 10.572 12.161 9.057 1.00 1.00 H new ATOM 0 HE ARG A 66 7.856 12.312 8.222 1.00 1.00 H new ATOM 0 HH11 ARG A 66 9.844 13.216 11.047 1.00 1.00 H new ATOM 0 HH12 ARG A 66 8.763 14.526 11.535 1.00 1.00 H new ATOM 0 HH21 ARG A 66 6.472 13.958 8.873 1.00 1.00 H new ATOM 0 HH22 ARG A 66 6.842 14.944 10.292 1.00 1.00 H new ATOM 910 N TYR A 67 9.900 6.841 8.115 1.00 1.00 N ATOM 911 CA TYR A 67 11.110 6.036 8.126 1.00 1.00 C ATOM 912 C TYR A 67 11.012 4.915 9.163 1.00 1.00 C ATOM 913 O TYR A 67 10.126 4.928 10.015 1.00 1.00 O ATOM 914 CB TYR A 67 12.245 6.983 8.521 1.00 1.00 C ATOM 915 CG TYR A 67 13.643 6.403 8.301 1.00 1.00 C ATOM 916 CD1 TYR A 67 14.268 6.552 7.081 1.00 1.00 C ATOM 917 CD2 TYR A 67 14.280 5.731 9.326 1.00 1.00 C ATOM 918 CE1 TYR A 67 15.585 6.007 6.873 1.00 1.00 C ATOM 919 CE2 TYR A 67 15.597 5.186 9.119 1.00 1.00 C ATOM 920 CZ TYR A 67 16.184 5.350 7.903 1.00 1.00 C ATOM 921 OH TYR A 67 17.428 4.835 7.709 1.00 1.00 O ATOM 0 H TYR A 67 9.291 6.708 8.923 1.00 1.00 H new ATOM 0 HA TYR A 67 11.272 5.574 7.152 1.00 1.00 H new ATOM 0 HB2 TYR A 67 12.151 7.905 7.948 1.00 1.00 H new ATOM 0 HB3 TYR A 67 12.134 7.248 9.572 1.00 1.00 H new ATOM 0 HD1 TYR A 67 13.769 7.078 6.280 1.00 1.00 H new ATOM 0 HD2 TYR A 67 13.791 5.614 10.282 1.00 1.00 H new ATOM 0 HE1 TYR A 67 16.085 6.117 5.922 1.00 1.00 H new ATOM 0 HE2 TYR A 67 16.107 4.659 9.912 1.00 1.00 H new ATOM 0 HH TYR A 67 17.731 4.394 8.530 1.00 1.00 H new ATOM 931 N HIS A 68 11.937 3.972 9.057 1.00 1.00 N ATOM 932 CA HIS A 68 12.019 2.892 10.025 1.00 1.00 C ATOM 933 C HIS A 68 13.459 2.379 10.101 1.00 1.00 C ATOM 934 O HIS A 68 14.122 2.394 9.043 1.00 1.00 O ATOM 935 CB HIS A 68 11.013 1.788 9.695 1.00 1.00 C ATOM 936 CG HIS A 68 11.054 0.615 10.645 1.00 1.00 C ATOM 937 ND1 HIS A 68 10.562 0.679 11.937 1.00 1.00 N ATOM 938 CD2 HIS A 68 11.532 -0.652 10.477 1.00 1.00 C ATOM 939 CE1 HIS A 68 10.742 -0.501 12.512 1.00 1.00 C ATOM 940 NE2 HIS A 68 11.344 -1.324 11.605 1.00 1.00 N ATOM 941 OXT HIS A 68 13.862 1.983 11.216 1.00 1.00 O ATOM 0 H HIS A 68 12.636 3.934 8.315 1.00 1.00 H new ATOM 0 HA HIS A 68 11.750 3.264 11.013 1.00 1.00 H new ATOM 0 HB2 HIS A 68 10.009 2.212 9.701 1.00 1.00 H new ATOM 0 HB3 HIS A 68 11.202 1.429 8.683 1.00 1.00 H new ATOM 0 HD2 HIS A 68 11.986 -1.042 9.578 1.00 1.00 H new ATOM 0 HE1 HIS A 68 10.462 -0.765 13.521 1.00 1.00 H new ATOM 0 HE2 HIS A 68 11.606 -2.296 11.768 1.00 1.00 H new