USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 432 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 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 43:sc= 1.4 USER MOD Single : A 11 ASN : amide:sc= -7.25! C(o=-7.3!,f=-14!) USER MOD Single : A 18 THR OG1 : rot 81:sc= -2.62! USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN :FLIP amide:sc= -28.2! C(o=-31!,f=-28!) USER MOD Single : A 35 GLN : amide:sc= -0.484 X(o=-0.48,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -69:sc= -0.394 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -0.282 K(o=-0.28,f=-6.7!) USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.388 USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 SER OG : rot -161:sc= -0.673 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.0571 X(o=-0.057,f=-0.029) USER MOD ----------------------------------------------------------------- ATOM 47 N CYS A 4 9.402 -0.825 -1.308 1.00 0.00 N ATOM 48 CA CYS A 4 9.047 0.540 -1.789 1.00 0.00 C ATOM 49 C CYS A 4 7.696 0.492 -2.494 1.00 0.00 C ATOM 50 O CYS A 4 7.590 0.690 -3.688 1.00 0.00 O ATOM 51 CB CYS A 4 10.123 1.071 -2.726 1.00 0.00 C ATOM 52 SG CYS A 4 9.968 2.869 -2.863 1.00 0.00 S ATOM 0 HA CYS A 4 8.981 1.216 -0.936 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.111 0.808 -2.349 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.024 0.611 -3.709 1.00 0.00 H new ATOM 57 N ASP A 5 6.661 0.223 -1.746 1.00 0.00 N ATOM 58 CA ASP A 5 5.297 0.151 -2.335 1.00 0.00 C ATOM 59 C ASP A 5 5.109 1.284 -3.344 1.00 0.00 C ATOM 60 O ASP A 5 4.342 1.173 -4.282 1.00 0.00 O ATOM 61 CB ASP A 5 4.256 0.288 -1.222 1.00 0.00 C ATOM 62 CG ASP A 5 2.923 -0.286 -1.701 1.00 0.00 C ATOM 63 OD1 ASP A 5 2.720 -1.478 -1.539 1.00 0.00 O ATOM 64 OD2 ASP A 5 2.127 0.477 -2.224 1.00 0.00 O ATOM 0 H ASP A 5 6.704 0.049 -0.742 1.00 0.00 H new ATOM 0 HA ASP A 5 5.173 -0.807 -2.840 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.591 -0.239 -0.328 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.136 1.336 -0.948 1.00 0.00 H new ATOM 69 N CYS A 6 5.797 2.377 -3.159 1.00 0.00 N ATOM 70 CA CYS A 6 5.649 3.518 -4.105 1.00 0.00 C ATOM 71 C CYS A 6 6.877 4.429 -3.985 1.00 0.00 C ATOM 72 O CYS A 6 7.646 4.332 -3.049 1.00 0.00 O ATOM 73 CB CYS A 6 4.344 4.269 -3.774 1.00 0.00 C ATOM 74 SG CYS A 6 4.559 6.075 -3.833 1.00 0.00 S ATOM 0 H CYS A 6 6.455 2.529 -2.394 1.00 0.00 H new ATOM 0 HA CYS A 6 5.590 3.168 -5.136 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.567 3.974 -4.480 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.000 3.978 -2.781 1.00 0.00 H new ATOM 79 N SER A 7 7.067 5.310 -4.930 1.00 0.00 N ATOM 80 CA SER A 7 8.244 6.223 -4.871 1.00 0.00 C ATOM 81 C SER A 7 7.789 7.678 -5.037 1.00 0.00 C ATOM 82 O SER A 7 8.547 8.601 -4.811 1.00 0.00 O ATOM 83 CB SER A 7 9.218 5.865 -5.994 1.00 0.00 C ATOM 84 OG SER A 7 8.489 5.633 -7.192 1.00 0.00 O ATOM 0 H SER A 7 6.459 5.437 -5.739 1.00 0.00 H new ATOM 0 HA SER A 7 8.736 6.111 -3.905 1.00 0.00 H new ATOM 0 HB2 SER A 7 9.934 6.673 -6.141 1.00 0.00 H new ATOM 0 HB3 SER A 7 9.790 4.977 -5.725 1.00 0.00 H new ATOM 0 HG SER A 7 9.111 5.405 -7.914 1.00 0.00 H new ATOM 90 N SER A 8 6.564 7.894 -5.435 1.00 0.00 N ATOM 91 CA SER A 8 6.075 9.290 -5.615 1.00 0.00 C ATOM 92 C SER A 8 5.947 9.973 -4.245 1.00 0.00 C ATOM 93 O SER A 8 5.156 9.554 -3.423 1.00 0.00 O ATOM 94 CB SER A 8 4.704 9.263 -6.294 1.00 0.00 C ATOM 95 OG SER A 8 4.034 8.056 -5.954 1.00 0.00 O ATOM 0 H SER A 8 5.882 7.165 -5.643 1.00 0.00 H new ATOM 0 HA SER A 8 6.782 9.844 -6.233 1.00 0.00 H new ATOM 0 HB2 SER A 8 4.112 10.122 -5.978 1.00 0.00 H new ATOM 0 HB3 SER A 8 4.820 9.336 -7.375 1.00 0.00 H new ATOM 0 HG SER A 8 4.154 7.873 -4.999 1.00 0.00 H new ATOM 101 N PRO A 9 6.726 11.008 -4.038 1.00 0.00 N ATOM 102 CA PRO A 9 6.716 11.767 -2.775 1.00 0.00 C ATOM 103 C PRO A 9 5.508 12.707 -2.724 1.00 0.00 C ATOM 104 O PRO A 9 5.241 13.335 -1.717 1.00 0.00 O ATOM 105 CB PRO A 9 8.024 12.559 -2.818 1.00 0.00 C ATOM 106 CG PRO A 9 8.426 12.656 -4.308 1.00 0.00 C ATOM 107 CD PRO A 9 7.690 11.517 -5.038 1.00 0.00 C ATOM 0 HA PRO A 9 6.640 11.130 -1.894 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.892 13.551 -2.386 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.800 12.059 -2.238 1.00 0.00 H new ATOM 0 HG2 PRO A 9 8.147 13.625 -4.722 1.00 0.00 H new ATOM 0 HG3 PRO A 9 9.505 12.558 -4.425 1.00 0.00 H new ATOM 0 HD2 PRO A 9 7.182 11.879 -5.932 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.381 10.737 -5.358 1.00 0.00 H new ATOM 115 N GLU A 10 4.773 12.808 -3.798 1.00 0.00 N ATOM 116 CA GLU A 10 3.582 13.704 -3.804 1.00 0.00 C ATOM 117 C GLU A 10 2.345 12.887 -3.433 1.00 0.00 C ATOM 118 O GLU A 10 1.487 13.332 -2.696 1.00 0.00 O ATOM 119 CB GLU A 10 3.399 14.300 -5.202 1.00 0.00 C ATOM 120 CG GLU A 10 2.687 15.649 -5.094 1.00 0.00 C ATOM 121 CD GLU A 10 3.568 16.632 -4.323 1.00 0.00 C ATOM 122 OE1 GLU A 10 4.496 17.155 -4.917 1.00 0.00 O ATOM 123 OE2 GLU A 10 3.300 16.846 -3.152 1.00 0.00 O ATOM 0 H GLU A 10 4.946 12.309 -4.671 1.00 0.00 H new ATOM 0 HA GLU A 10 3.722 14.510 -3.084 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.368 14.426 -5.684 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.819 13.620 -5.826 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.473 16.040 -6.089 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.730 15.527 -4.587 1.00 0.00 H new ATOM 130 N ASN A 11 2.253 11.690 -3.941 1.00 0.00 N ATOM 131 CA ASN A 11 1.083 10.827 -3.629 1.00 0.00 C ATOM 132 C ASN A 11 1.067 10.521 -2.120 1.00 0.00 C ATOM 133 O ASN A 11 2.034 10.012 -1.589 1.00 0.00 O ATOM 134 CB ASN A 11 1.209 9.531 -4.441 1.00 0.00 C ATOM 135 CG ASN A 11 0.472 8.383 -3.746 1.00 0.00 C ATOM 136 OD1 ASN A 11 -0.625 8.556 -3.255 1.00 0.00 O ATOM 137 ND2 ASN A 11 1.040 7.211 -3.684 1.00 0.00 N ATOM 0 H ASN A 11 2.944 11.271 -4.563 1.00 0.00 H new ATOM 0 HA ASN A 11 0.152 11.329 -3.890 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.799 9.681 -5.440 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.261 9.273 -4.563 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.563 6.437 -3.222 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.962 7.068 -4.097 1.00 0.00 H new ATOM 144 N PRO A 12 -0.030 10.843 -1.474 1.00 0.00 N ATOM 145 CA PRO A 12 -0.196 10.616 -0.024 1.00 0.00 C ATOM 146 C PRO A 12 -0.567 9.155 0.276 1.00 0.00 C ATOM 147 O PRO A 12 -1.285 8.873 1.214 1.00 0.00 O ATOM 148 CB PRO A 12 -1.349 11.547 0.351 1.00 0.00 C ATOM 149 CG PRO A 12 -2.143 11.809 -0.952 1.00 0.00 C ATOM 150 CD PRO A 12 -1.199 11.472 -2.121 1.00 0.00 C ATOM 0 HA PRO A 12 0.718 10.811 0.536 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.986 11.090 1.108 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.973 12.480 0.771 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.040 11.192 -0.989 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.468 12.848 -1.005 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.672 10.795 -2.832 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.914 12.367 -2.674 1.00 0.00 H new ATOM 158 N CYS A 13 -0.084 8.224 -0.503 1.00 0.00 N ATOM 159 CA CYS A 13 -0.407 6.795 -0.247 1.00 0.00 C ATOM 160 C CYS A 13 0.889 6.009 -0.068 1.00 0.00 C ATOM 161 O CYS A 13 0.911 4.804 -0.162 1.00 0.00 O ATOM 162 CB CYS A 13 -1.196 6.224 -1.422 1.00 0.00 C ATOM 163 SG CYS A 13 -2.521 5.169 -0.791 1.00 0.00 S ATOM 0 H CYS A 13 0.521 8.394 -1.306 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.010 6.716 0.658 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.613 7.032 -2.023 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.537 5.650 -2.074 1.00 0.00 H new ATOM 168 N CYS A 14 1.976 6.677 0.197 1.00 0.00 N ATOM 169 CA CYS A 14 3.250 5.936 0.381 1.00 0.00 C ATOM 170 C CYS A 14 4.299 6.836 1.021 1.00 0.00 C ATOM 171 O CYS A 14 4.526 7.952 0.597 1.00 0.00 O ATOM 172 CB CYS A 14 3.754 5.441 -0.976 1.00 0.00 C ATOM 173 SG CYS A 14 3.567 6.756 -2.206 1.00 0.00 S ATOM 0 H CYS A 14 2.037 7.691 0.293 1.00 0.00 H new ATOM 0 HA CYS A 14 3.072 5.084 1.038 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.800 5.145 -0.901 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.194 4.558 -1.284 1.00 0.00 H new ATOM 178 N ASP A 15 4.949 6.350 2.039 1.00 0.00 N ATOM 179 CA ASP A 15 5.995 7.156 2.716 1.00 0.00 C ATOM 180 C ASP A 15 7.242 7.211 1.831 1.00 0.00 C ATOM 181 O ASP A 15 7.533 6.287 1.094 1.00 0.00 O ATOM 182 CB ASP A 15 6.343 6.497 4.038 1.00 0.00 C ATOM 183 CG ASP A 15 6.826 7.555 5.030 1.00 0.00 C ATOM 184 OD1 ASP A 15 6.885 8.713 4.648 1.00 0.00 O ATOM 185 OD2 ASP A 15 7.128 7.192 6.154 1.00 0.00 O ATOM 0 H ASP A 15 4.798 5.421 2.433 1.00 0.00 H new ATOM 0 HA ASP A 15 5.630 8.168 2.892 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.471 5.980 4.439 1.00 0.00 H new ATOM 0 HB3 ASP A 15 7.118 5.745 3.888 1.00 0.00 H new ATOM 190 N ALA A 16 7.977 8.288 1.894 1.00 0.00 N ATOM 191 CA ALA A 16 9.197 8.412 1.057 1.00 0.00 C ATOM 192 C ALA A 16 10.433 8.000 1.861 1.00 0.00 C ATOM 193 O ALA A 16 11.438 7.601 1.307 1.00 0.00 O ATOM 194 CB ALA A 16 9.349 9.863 0.598 1.00 0.00 C ATOM 0 H ALA A 16 7.781 9.090 2.493 1.00 0.00 H new ATOM 0 HA ALA A 16 9.104 7.757 0.191 1.00 0.00 H new ATOM 0 HB1 ALA A 16 10.244 9.958 -0.017 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.475 10.154 0.015 1.00 0.00 H new ATOM 0 HB3 ALA A 16 9.436 10.513 1.469 1.00 0.00 H new ATOM 200 N ALA A 17 10.374 8.101 3.162 1.00 0.00 N ATOM 201 CA ALA A 17 11.555 7.723 3.990 1.00 0.00 C ATOM 202 C ALA A 17 11.554 6.214 4.249 1.00 0.00 C ATOM 203 O ALA A 17 12.559 5.640 4.620 1.00 0.00 O ATOM 204 CB ALA A 17 11.501 8.467 5.326 1.00 0.00 C ATOM 0 H ALA A 17 9.562 8.428 3.685 1.00 0.00 H new ATOM 0 HA ALA A 17 12.465 7.993 3.455 1.00 0.00 H new ATOM 0 HB1 ALA A 17 12.364 8.191 5.931 1.00 0.00 H new ATOM 0 HB2 ALA A 17 11.514 9.542 5.145 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.586 8.199 5.855 1.00 0.00 H new ATOM 210 N THR A 18 10.439 5.563 4.060 1.00 0.00 N ATOM 211 CA THR A 18 10.392 4.093 4.301 1.00 0.00 C ATOM 212 C THR A 18 10.039 3.367 3.004 1.00 0.00 C ATOM 213 O THR A 18 9.916 2.158 2.976 1.00 0.00 O ATOM 214 CB THR A 18 9.329 3.774 5.355 1.00 0.00 C ATOM 215 OG1 THR A 18 8.114 4.420 5.014 1.00 0.00 O ATOM 216 CG2 THR A 18 9.797 4.264 6.725 1.00 0.00 C ATOM 0 H THR A 18 9.562 5.983 3.751 1.00 0.00 H new ATOM 0 HA THR A 18 11.369 3.762 4.653 1.00 0.00 H new ATOM 0 HB THR A 18 9.172 2.696 5.391 1.00 0.00 H new ATOM 0 HG1 THR A 18 7.642 3.892 4.337 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.037 4.035 7.472 1.00 0.00 H new ATOM 0 HG22 THR A 18 10.729 3.766 6.991 1.00 0.00 H new ATOM 0 HG23 THR A 18 9.959 5.341 6.690 1.00 0.00 H new ATOM 224 N CYS A 19 9.863 4.088 1.931 1.00 0.00 N ATOM 225 CA CYS A 19 9.505 3.424 0.649 1.00 0.00 C ATOM 226 C CYS A 19 8.410 2.390 0.914 1.00 0.00 C ATOM 227 O CYS A 19 8.673 1.210 1.020 1.00 0.00 O ATOM 228 CB CYS A 19 10.731 2.731 0.057 1.00 0.00 C ATOM 229 SG CYS A 19 11.232 3.580 -1.459 1.00 0.00 S ATOM 0 H CYS A 19 9.951 5.103 1.888 1.00 0.00 H new ATOM 0 HA CYS A 19 9.147 4.171 -0.059 1.00 0.00 H new ATOM 0 HB2 CYS A 19 11.549 2.738 0.777 1.00 0.00 H new ATOM 0 HB3 CYS A 19 10.504 1.687 -0.157 1.00 0.00 H new ATOM 234 N LYS A 20 7.186 2.829 1.020 1.00 0.00 N ATOM 235 CA LYS A 20 6.063 1.876 1.266 1.00 0.00 C ATOM 236 C LYS A 20 4.750 2.655 1.324 1.00 0.00 C ATOM 237 O LYS A 20 4.705 3.826 1.008 1.00 0.00 O ATOM 238 CB LYS A 20 6.269 1.131 2.583 1.00 0.00 C ATOM 239 CG LYS A 20 7.014 -0.181 2.324 1.00 0.00 C ATOM 240 CD LYS A 20 6.408 -1.292 3.183 1.00 0.00 C ATOM 241 CE LYS A 20 7.513 -2.250 3.629 1.00 0.00 C ATOM 242 NZ LYS A 20 6.972 -3.189 4.653 1.00 0.00 N ATOM 0 H LYS A 20 6.913 3.809 0.947 1.00 0.00 H new ATOM 0 HA LYS A 20 6.033 1.148 0.455 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.836 1.751 3.278 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.306 0.927 3.051 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.948 -0.446 1.269 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.072 -0.063 2.558 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.910 -0.863 4.053 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.650 -1.832 2.616 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.893 -2.808 2.773 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.351 -1.689 4.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.723 -3.841 4.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.630 -2.649 5.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.186 -3.733 4.244 1.00 0.00 H new ATOM 256 N LEU A 21 3.683 2.018 1.723 1.00 0.00 N ATOM 257 CA LEU A 21 2.376 2.733 1.796 1.00 0.00 C ATOM 258 C LEU A 21 2.273 3.471 3.130 1.00 0.00 C ATOM 259 O LEU A 21 2.566 2.925 4.174 1.00 0.00 O ATOM 260 CB LEU A 21 1.230 1.726 1.692 1.00 0.00 C ATOM 261 CG LEU A 21 0.917 1.446 0.222 1.00 0.00 C ATOM 262 CD1 LEU A 21 0.297 0.059 0.093 1.00 0.00 C ATOM 263 CD2 LEU A 21 -0.081 2.478 -0.299 1.00 0.00 C ATOM 0 H LEU A 21 3.659 1.037 2.001 1.00 0.00 H new ATOM 0 HA LEU A 21 2.311 3.445 0.974 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.501 0.800 2.198 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.344 2.116 2.194 1.00 0.00 H new ATOM 0 HG LEU A 21 1.840 1.501 -0.356 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.073 -0.143 -0.954 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.997 -0.689 0.465 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.623 0.016 0.676 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.301 2.275 -1.347 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.001 2.421 0.283 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.346 3.477 -0.205 1.00 0.00 H new ATOM 275 N ARG A 22 1.854 4.708 3.107 1.00 0.00 N ATOM 276 CA ARG A 22 1.736 5.463 4.385 1.00 0.00 C ATOM 277 C ARG A 22 0.419 5.087 5.085 1.00 0.00 C ATOM 278 O ARG A 22 0.421 4.776 6.260 1.00 0.00 O ATOM 279 CB ARG A 22 1.802 6.975 4.107 1.00 0.00 C ATOM 280 CG ARG A 22 1.136 7.752 5.248 1.00 0.00 C ATOM 281 CD ARG A 22 -0.301 8.103 4.859 1.00 0.00 C ATOM 282 NE ARG A 22 -0.685 9.394 5.495 1.00 0.00 N ATOM 283 CZ ARG A 22 -1.209 9.402 6.689 1.00 0.00 C ATOM 284 NH1 ARG A 22 -0.520 8.965 7.708 1.00 0.00 N ATOM 285 NH2 ARG A 22 -2.423 9.848 6.865 1.00 0.00 N ATOM 0 H ARG A 22 1.591 5.223 2.267 1.00 0.00 H new ATOM 0 HA ARG A 22 2.564 5.202 5.044 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.841 7.288 4.002 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.304 7.201 3.164 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.141 7.155 6.160 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.699 8.661 5.459 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.388 8.179 3.775 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.979 7.312 5.178 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.538 10.272 4.997 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.429 8.617 7.570 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.931 8.972 8.642 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.961 10.190 6.069 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.834 9.855 7.799 1.00 0.00 H new ATOM 299 N PRO A 23 -0.669 5.116 4.351 1.00 0.00 N ATOM 300 CA PRO A 23 -1.993 4.768 4.895 1.00 0.00 C ATOM 301 C PRO A 23 -2.164 3.247 4.918 1.00 0.00 C ATOM 302 O PRO A 23 -1.210 2.504 4.800 1.00 0.00 O ATOM 303 CB PRO A 23 -2.967 5.398 3.898 1.00 0.00 C ATOM 304 CG PRO A 23 -2.188 5.555 2.569 1.00 0.00 C ATOM 305 CD PRO A 23 -0.690 5.499 2.925 1.00 0.00 C ATOM 0 HA PRO A 23 -2.145 5.119 5.916 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -3.846 4.767 3.761 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -3.321 6.364 4.258 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -2.450 4.760 1.871 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -2.436 6.499 2.084 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -0.162 4.771 2.310 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -0.207 6.463 2.765 1.00 0.00 H new ATOM 313 N GLY A 24 -3.373 2.778 5.055 1.00 0.00 N ATOM 314 CA GLY A 24 -3.602 1.306 5.066 1.00 0.00 C ATOM 315 C GLY A 24 -3.897 0.841 3.638 1.00 0.00 C ATOM 316 O GLY A 24 -4.356 -0.261 3.413 1.00 0.00 O ATOM 0 H GLY A 24 -4.211 3.349 5.160 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.725 0.791 5.457 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.436 1.059 5.723 1.00 0.00 H new ATOM 320 N ALA A 25 -3.640 1.683 2.674 1.00 0.00 N ATOM 321 CA ALA A 25 -3.905 1.313 1.257 1.00 0.00 C ATOM 322 C ALA A 25 -3.075 0.087 0.875 1.00 0.00 C ATOM 323 O ALA A 25 -1.966 -0.094 1.339 1.00 0.00 O ATOM 324 CB ALA A 25 -3.522 2.488 0.352 1.00 0.00 C ATOM 0 H ALA A 25 -3.255 2.618 2.810 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.963 1.080 1.136 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.714 2.224 -0.688 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.116 3.362 0.620 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.464 2.716 0.479 1.00 0.00 H new ATOM 330 N GLN A 26 -3.600 -0.756 0.026 1.00 0.00 N ATOM 331 CA GLN A 26 -2.838 -1.963 -0.395 1.00 0.00 C ATOM 332 C GLN A 26 -1.810 -1.552 -1.453 1.00 0.00 C ATOM 333 O GLN A 26 -0.866 -2.264 -1.735 1.00 0.00 O ATOM 334 CB GLN A 26 -3.808 -3.002 -0.977 1.00 0.00 C ATOM 335 CG GLN A 26 -4.133 -2.666 -2.437 1.00 0.00 C ATOM 336 CD GLN A 26 -3.026 -3.209 -3.342 1.00 0.00 C ATOM 337 OE1 GLN A 26 -3.055 -2.945 -4.618 1.00 0.00 O flip ATOM 338 NE2 GLN A 26 -2.121 -3.874 -2.880 1.00 0.00 N flip ATOM 0 H GLN A 26 -4.525 -0.659 -0.393 1.00 0.00 H new ATOM 0 HA GLN A 26 -2.324 -2.401 0.461 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -3.367 -3.997 -0.915 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.725 -3.023 -0.389 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.093 -3.101 -2.717 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -4.223 -1.587 -2.562 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.098 -4.081 -1.881 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.384 -4.226 -3.491 1.00 0.00 H new ATOM 347 N CYS A 27 -1.998 -0.402 -2.038 1.00 0.00 N ATOM 348 CA CYS A 27 -1.057 0.079 -3.077 1.00 0.00 C ATOM 349 C CYS A 27 -1.136 1.603 -3.150 1.00 0.00 C ATOM 350 O CYS A 27 -2.206 2.178 -3.134 1.00 0.00 O ATOM 351 CB CYS A 27 -1.448 -0.508 -4.427 1.00 0.00 C ATOM 352 SG CYS A 27 -3.133 0.008 -4.821 1.00 0.00 S ATOM 0 H CYS A 27 -2.773 0.229 -1.835 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.042 -0.230 -2.826 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.759 -0.168 -5.200 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.383 -1.596 -4.398 1.00 0.00 H new ATOM 357 N GLY A 28 -0.018 2.263 -3.227 1.00 0.00 N ATOM 358 CA GLY A 28 -0.044 3.748 -3.299 1.00 0.00 C ATOM 359 C GLY A 28 0.252 4.196 -4.729 1.00 0.00 C ATOM 360 O GLY A 28 0.235 5.372 -5.035 1.00 0.00 O ATOM 0 H GLY A 28 0.910 1.841 -3.243 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -1.019 4.121 -2.985 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.693 4.168 -2.615 1.00 0.00 H new ATOM 364 N GLU A 29 0.528 3.274 -5.609 1.00 0.00 N ATOM 365 CA GLU A 29 0.829 3.666 -7.011 1.00 0.00 C ATOM 366 C GLU A 29 1.118 2.416 -7.849 1.00 0.00 C ATOM 367 O GLU A 29 2.019 1.654 -7.558 1.00 0.00 O ATOM 368 CB GLU A 29 2.050 4.588 -7.014 1.00 0.00 C ATOM 369 CG GLU A 29 2.248 5.180 -8.408 1.00 0.00 C ATOM 370 CD GLU A 29 2.814 4.111 -9.344 1.00 0.00 C ATOM 371 OE1 GLU A 29 3.511 3.235 -8.857 1.00 0.00 O ATOM 372 OE2 GLU A 29 2.542 4.186 -10.531 1.00 0.00 O ATOM 0 H GLU A 29 0.558 2.272 -5.418 1.00 0.00 H new ATOM 0 HA GLU A 29 -0.027 4.186 -7.441 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.915 5.387 -6.285 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.938 4.031 -6.716 1.00 0.00 H new ATOM 0 HG2 GLU A 29 1.299 5.551 -8.795 1.00 0.00 H new ATOM 0 HG3 GLU A 29 2.927 6.031 -8.359 1.00 0.00 H new ATOM 379 N GLY A 30 0.360 2.204 -8.892 1.00 0.00 N ATOM 380 CA GLY A 30 0.582 1.013 -9.758 1.00 0.00 C ATOM 381 C GLY A 30 -0.321 1.114 -10.989 1.00 0.00 C ATOM 382 O GLY A 30 -1.295 1.842 -10.993 1.00 0.00 O ATOM 0 H GLY A 30 -0.408 2.810 -9.182 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.627 0.959 -10.062 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.363 0.100 -9.205 1.00 0.00 H new ATOM 386 N LEU A 31 -0.016 0.393 -12.035 1.00 0.00 N ATOM 387 CA LEU A 31 -0.874 0.459 -13.254 1.00 0.00 C ATOM 388 C LEU A 31 -2.239 -0.142 -12.931 1.00 0.00 C ATOM 389 O LEU A 31 -3.213 0.081 -13.622 1.00 0.00 O ATOM 390 CB LEU A 31 -0.231 -0.327 -14.390 1.00 0.00 C ATOM 391 CG LEU A 31 0.451 0.637 -15.362 1.00 0.00 C ATOM 392 CD1 LEU A 31 1.124 -0.158 -16.484 1.00 0.00 C ATOM 393 CD2 LEU A 31 -0.594 1.577 -15.964 1.00 0.00 C ATOM 0 H LEU A 31 0.785 -0.235 -12.098 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.986 1.498 -13.562 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.498 -1.032 -13.990 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.987 -0.912 -14.914 1.00 0.00 H new ATOM 0 HG LEU A 31 1.202 1.219 -14.828 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.610 0.530 -17.176 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.869 -0.830 -16.058 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.373 -0.740 -17.018 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.109 2.264 -16.657 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -1.344 0.993 -16.498 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.075 2.144 -15.167 1.00 0.00 H new ATOM 405 N CYS A 32 -2.307 -0.909 -11.880 1.00 0.00 N ATOM 406 CA CYS A 32 -3.595 -1.542 -11.488 1.00 0.00 C ATOM 407 C CYS A 32 -3.919 -1.164 -10.045 1.00 0.00 C ATOM 408 O CYS A 32 -4.660 -1.845 -9.366 1.00 0.00 O ATOM 409 CB CYS A 32 -3.477 -3.065 -11.588 1.00 0.00 C ATOM 410 SG CYS A 32 -2.332 -3.511 -12.917 1.00 0.00 S ATOM 0 H CYS A 32 -1.518 -1.126 -11.271 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.385 -1.194 -12.154 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.125 -3.474 -10.641 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.457 -3.502 -11.779 1.00 0.00 H new ATOM 415 N CYS A 33 -3.367 -0.086 -9.565 1.00 0.00 N ATOM 416 CA CYS A 33 -3.650 0.316 -8.163 1.00 0.00 C ATOM 417 C CYS A 33 -4.843 1.270 -8.137 1.00 0.00 C ATOM 418 O CYS A 33 -4.717 2.446 -8.415 1.00 0.00 O ATOM 419 CB CYS A 33 -2.429 1.010 -7.561 1.00 0.00 C ATOM 420 SG CYS A 33 -2.869 1.666 -5.936 1.00 0.00 S ATOM 0 H CYS A 33 -2.737 0.529 -10.079 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.880 -0.574 -7.577 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.602 0.306 -7.472 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.093 1.815 -8.214 1.00 0.00 H new ATOM 425 N GLU A 34 -5.999 0.775 -7.794 1.00 0.00 N ATOM 426 CA GLU A 34 -7.197 1.655 -7.737 1.00 0.00 C ATOM 427 C GLU A 34 -6.929 2.776 -6.734 1.00 0.00 C ATOM 428 O GLU A 34 -5.805 2.991 -6.331 1.00 0.00 O ATOM 429 CB GLU A 34 -8.400 0.835 -7.288 1.00 0.00 C ATOM 430 CG GLU A 34 -9.662 1.349 -7.984 1.00 0.00 C ATOM 431 CD GLU A 34 -10.615 0.179 -8.239 1.00 0.00 C ATOM 432 OE1 GLU A 34 -10.924 -0.525 -7.291 1.00 0.00 O ATOM 433 OE2 GLU A 34 -11.018 0.007 -9.377 1.00 0.00 O ATOM 0 H GLU A 34 -6.165 -0.202 -7.551 1.00 0.00 H new ATOM 0 HA GLU A 34 -7.403 2.081 -8.719 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.245 -0.217 -7.526 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -8.516 0.903 -6.206 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -10.150 2.102 -7.366 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -9.400 1.831 -8.926 1.00 0.00 H new ATOM 440 N GLN A 35 -7.937 3.495 -6.323 1.00 0.00 N ATOM 441 CA GLN A 35 -7.701 4.591 -5.345 1.00 0.00 C ATOM 442 C GLN A 35 -7.072 4.003 -4.080 1.00 0.00 C ATOM 443 O GLN A 35 -7.758 3.616 -3.155 1.00 0.00 O ATOM 444 CB GLN A 35 -9.030 5.260 -4.990 1.00 0.00 C ATOM 445 CG GLN A 35 -9.132 6.602 -5.715 1.00 0.00 C ATOM 446 CD GLN A 35 -9.239 6.360 -7.221 1.00 0.00 C ATOM 447 OE1 GLN A 35 -10.327 6.273 -7.757 1.00 0.00 O ATOM 448 NE2 GLN A 35 -8.151 6.245 -7.930 1.00 0.00 N ATOM 0 H GLN A 35 -8.905 3.372 -6.619 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.032 5.333 -5.781 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -9.862 4.616 -5.275 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -9.098 5.410 -3.913 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -10.003 7.153 -5.362 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -8.257 7.214 -5.495 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -7.239 6.318 -7.480 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -8.212 6.082 -8.935 1.00 0.00 H new ATOM 457 N CYS A 36 -5.769 3.930 -4.038 1.00 0.00 N ATOM 458 CA CYS A 36 -5.090 3.366 -2.840 1.00 0.00 C ATOM 459 C CYS A 36 -5.695 1.998 -2.503 1.00 0.00 C ATOM 460 O CYS A 36 -5.977 1.698 -1.360 1.00 0.00 O ATOM 461 CB CYS A 36 -5.277 4.318 -1.659 1.00 0.00 C ATOM 462 SG CYS A 36 -4.153 5.723 -1.841 1.00 0.00 S ATOM 0 H CYS A 36 -5.146 4.238 -4.784 1.00 0.00 H new ATOM 0 HA CYS A 36 -4.026 3.246 -3.045 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.309 4.666 -1.617 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.078 3.797 -0.722 1.00 0.00 H new ATOM 467 N LYS A 37 -5.896 1.165 -3.491 1.00 0.00 N ATOM 468 CA LYS A 37 -6.481 -0.182 -3.229 1.00 0.00 C ATOM 469 C LYS A 37 -6.176 -1.110 -4.410 1.00 0.00 C ATOM 470 O LYS A 37 -5.711 -0.679 -5.446 1.00 0.00 O ATOM 471 CB LYS A 37 -7.997 -0.057 -3.058 1.00 0.00 C ATOM 472 CG LYS A 37 -8.407 -0.620 -1.696 1.00 0.00 C ATOM 473 CD LYS A 37 -9.643 0.124 -1.185 1.00 0.00 C ATOM 474 CE LYS A 37 -9.306 1.605 -0.994 1.00 0.00 C ATOM 475 NZ LYS A 37 -9.404 1.956 0.451 1.00 0.00 N ATOM 0 H LYS A 37 -5.680 1.360 -4.468 1.00 0.00 H new ATOM 0 HA LYS A 37 -6.046 -0.595 -2.319 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -8.297 0.988 -3.136 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.509 -0.596 -3.855 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.620 -1.686 -1.781 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.587 -0.515 -0.986 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.464 0.016 -1.893 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.977 -0.308 -0.242 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.300 1.810 -1.361 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.990 2.222 -1.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.175 2.962 0.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.371 1.775 0.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.734 1.376 0.995 1.00 0.00 H new ATOM 489 N PHE A 38 -6.441 -2.379 -4.263 1.00 0.00 N ATOM 490 CA PHE A 38 -6.172 -3.334 -5.377 1.00 0.00 C ATOM 491 C PHE A 38 -7.228 -3.159 -6.465 1.00 0.00 C ATOM 492 O PHE A 38 -8.403 -3.369 -6.239 1.00 0.00 O ATOM 493 CB PHE A 38 -6.238 -4.768 -4.852 1.00 0.00 C ATOM 494 CG PHE A 38 -4.846 -5.265 -4.534 1.00 0.00 C ATOM 495 CD1 PHE A 38 -3.871 -5.306 -5.539 1.00 0.00 C ATOM 496 CD2 PHE A 38 -4.534 -5.696 -3.238 1.00 0.00 C ATOM 497 CE1 PHE A 38 -2.585 -5.777 -5.248 1.00 0.00 C ATOM 498 CE2 PHE A 38 -3.248 -6.167 -2.948 1.00 0.00 C ATOM 499 CZ PHE A 38 -2.274 -6.208 -3.953 1.00 0.00 C ATOM 0 H PHE A 38 -6.833 -2.797 -3.419 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.181 -3.136 -5.786 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.861 -4.809 -3.958 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.704 -5.415 -5.595 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.111 -4.974 -6.538 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -5.285 -5.665 -2.463 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.833 -5.808 -6.023 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.007 -6.499 -1.949 1.00 0.00 H new ATOM 0 HZ PHE A 38 -1.282 -6.572 -3.729 1.00 0.00 H new ATOM 509 N SER A 39 -6.825 -2.792 -7.649 1.00 0.00 N ATOM 510 CA SER A 39 -7.821 -2.630 -8.739 1.00 0.00 C ATOM 511 C SER A 39 -8.549 -3.959 -8.916 1.00 0.00 C ATOM 512 O SER A 39 -8.090 -4.990 -8.466 1.00 0.00 O ATOM 513 CB SER A 39 -7.116 -2.256 -10.043 1.00 0.00 C ATOM 514 OG SER A 39 -6.183 -3.274 -10.382 1.00 0.00 O ATOM 0 H SER A 39 -5.857 -2.599 -7.906 1.00 0.00 H new ATOM 0 HA SER A 39 -8.526 -1.838 -8.486 1.00 0.00 H new ATOM 0 HB2 SER A 39 -7.846 -2.135 -10.843 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.604 -1.300 -9.932 1.00 0.00 H new ATOM 0 HG SER A 39 -5.440 -3.263 -9.743 1.00 0.00 H new ATOM 520 N ARG A 40 -9.678 -3.954 -9.558 1.00 0.00 N ATOM 521 CA ARG A 40 -10.415 -5.225 -9.742 1.00 0.00 C ATOM 522 C ARG A 40 -9.990 -5.871 -11.060 1.00 0.00 C ATOM 523 O ARG A 40 -9.804 -5.199 -12.055 1.00 0.00 O ATOM 524 CB ARG A 40 -11.919 -4.947 -9.768 1.00 0.00 C ATOM 525 CG ARG A 40 -12.243 -3.979 -10.909 1.00 0.00 C ATOM 526 CD ARG A 40 -13.744 -3.689 -10.922 1.00 0.00 C ATOM 527 NE ARG A 40 -14.104 -2.888 -9.718 1.00 0.00 N ATOM 528 CZ ARG A 40 -15.127 -3.235 -8.987 1.00 0.00 C ATOM 529 NH1 ARG A 40 -15.051 -4.283 -8.214 1.00 0.00 N ATOM 530 NH2 ARG A 40 -16.225 -2.532 -9.027 1.00 0.00 N ATOM 0 H ARG A 40 -10.120 -3.128 -9.961 1.00 0.00 H new ATOM 0 HA ARG A 40 -10.188 -5.900 -8.917 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -12.469 -5.879 -9.901 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -12.237 -4.522 -8.816 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -11.684 -3.052 -10.783 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -11.937 -4.409 -11.863 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -14.013 -3.145 -11.828 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -14.306 -4.623 -10.932 1.00 0.00 H new ATOM 0 HE ARG A 40 -13.551 -2.069 -9.466 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -14.191 -4.831 -8.181 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -15.851 -4.554 -7.642 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -16.283 -1.711 -9.630 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -17.025 -2.803 -8.456 1.00 0.00 H new ATOM 544 N ALA A 41 -9.839 -7.168 -11.075 1.00 0.00 N ATOM 545 CA ALA A 41 -9.436 -7.858 -12.333 1.00 0.00 C ATOM 546 C ALA A 41 -10.222 -7.262 -13.498 1.00 0.00 C ATOM 547 O ALA A 41 -11.203 -6.571 -13.305 1.00 0.00 O ATOM 548 CB ALA A 41 -9.742 -9.352 -12.213 1.00 0.00 C ATOM 0 H ALA A 41 -9.977 -7.779 -10.270 1.00 0.00 H new ATOM 0 HA ALA A 41 -8.368 -7.724 -12.506 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -9.448 -9.859 -13.132 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -9.186 -9.771 -11.374 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -10.810 -9.492 -12.047 1.00 0.00 H new ATOM 554 N GLY A 42 -9.800 -7.506 -14.703 1.00 0.00 N ATOM 555 CA GLY A 42 -10.526 -6.933 -15.861 1.00 0.00 C ATOM 556 C GLY A 42 -10.066 -5.488 -16.062 1.00 0.00 C ATOM 557 O GLY A 42 -10.751 -4.686 -16.665 1.00 0.00 O ATOM 0 H GLY A 42 -8.986 -8.076 -14.935 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.330 -7.520 -16.758 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -11.601 -6.966 -15.687 1.00 0.00 H new ATOM 561 N LYS A 43 -8.908 -5.148 -15.552 1.00 0.00 N ATOM 562 CA LYS A 43 -8.409 -3.756 -15.708 1.00 0.00 C ATOM 563 C LYS A 43 -7.388 -3.709 -16.842 1.00 0.00 C ATOM 564 O LYS A 43 -6.413 -4.423 -16.833 1.00 0.00 O ATOM 565 CB LYS A 43 -7.748 -3.301 -14.398 1.00 0.00 C ATOM 566 CG LYS A 43 -6.868 -2.063 -14.644 1.00 0.00 C ATOM 567 CD LYS A 43 -7.752 -0.818 -14.752 1.00 0.00 C ATOM 568 CE LYS A 43 -7.326 0.206 -13.698 1.00 0.00 C ATOM 569 NZ LYS A 43 -8.535 0.807 -13.067 1.00 0.00 N ATOM 0 H LYS A 43 -8.291 -5.776 -15.036 1.00 0.00 H new ATOM 0 HA LYS A 43 -9.241 -3.092 -15.942 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -8.514 -3.070 -13.658 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -7.143 -4.110 -13.988 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -6.154 -1.945 -13.829 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -6.290 -2.191 -15.559 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -7.668 -0.385 -15.749 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -8.798 -1.089 -14.609 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -6.708 -0.274 -12.939 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -6.718 0.985 -14.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -8.243 1.503 -12.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -9.108 1.279 -13.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -9.098 0.059 -12.614 1.00 0.00 H new ATOM 583 N ILE A 44 -7.589 -2.859 -17.806 1.00 0.00 N ATOM 584 CA ILE A 44 -6.607 -2.770 -18.918 1.00 0.00 C ATOM 585 C ILE A 44 -5.407 -1.939 -18.445 1.00 0.00 C ATOM 586 O ILE A 44 -5.505 -0.746 -18.236 1.00 0.00 O ATOM 587 CB ILE A 44 -7.284 -2.138 -20.144 1.00 0.00 C ATOM 588 CG1 ILE A 44 -7.630 -3.244 -21.141 1.00 0.00 C ATOM 589 CG2 ILE A 44 -6.359 -1.126 -20.827 1.00 0.00 C ATOM 590 CD1 ILE A 44 -6.356 -4.008 -21.510 1.00 0.00 C ATOM 0 H ILE A 44 -8.386 -2.225 -17.873 1.00 0.00 H new ATOM 0 HA ILE A 44 -6.253 -3.760 -19.205 1.00 0.00 H new ATOM 0 HB ILE A 44 -8.183 -1.617 -19.814 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -8.363 -3.924 -20.707 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -8.083 -2.815 -22.035 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -6.865 -0.696 -21.691 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -6.104 -0.333 -20.124 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -5.448 -1.628 -21.153 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -6.598 -4.798 -22.221 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -5.638 -3.322 -21.960 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -5.923 -4.449 -20.612 1.00 0.00 H new ATOM 602 N CYS A 45 -4.280 -2.569 -18.276 1.00 0.00 N ATOM 603 CA CYS A 45 -3.067 -1.828 -17.813 1.00 0.00 C ATOM 604 C CYS A 45 -2.239 -1.390 -19.016 1.00 0.00 C ATOM 605 O CYS A 45 -1.312 -0.615 -18.890 1.00 0.00 O ATOM 606 CB CYS A 45 -2.214 -2.705 -16.892 1.00 0.00 C ATOM 607 SG CYS A 45 -2.276 -4.439 -17.404 1.00 0.00 S ATOM 0 H CYS A 45 -4.142 -3.567 -18.438 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.391 -0.950 -17.254 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -1.182 -2.355 -16.905 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.569 -2.613 -15.865 1.00 0.00 H new ATOM 612 N ARG A 46 -2.565 -1.867 -20.184 1.00 0.00 N ATOM 613 CA ARG A 46 -1.785 -1.451 -21.382 1.00 0.00 C ATOM 614 C ARG A 46 -2.401 -2.046 -22.646 1.00 0.00 C ATOM 615 O ARG A 46 -3.386 -2.755 -22.600 1.00 0.00 O ATOM 616 CB ARG A 46 -0.337 -1.926 -21.244 1.00 0.00 C ATOM 617 CG ARG A 46 0.594 -0.713 -21.213 1.00 0.00 C ATOM 618 CD ARG A 46 1.998 -1.153 -20.795 1.00 0.00 C ATOM 619 NE ARG A 46 3.009 -0.276 -21.449 1.00 0.00 N ATOM 620 CZ ARG A 46 3.682 0.587 -20.737 1.00 0.00 C ATOM 621 NH1 ARG A 46 3.065 1.335 -19.865 1.00 0.00 N ATOM 622 NH2 ARG A 46 4.972 0.701 -20.898 1.00 0.00 N ATOM 0 H ARG A 46 -3.329 -2.520 -20.361 1.00 0.00 H new ATOM 0 HA ARG A 46 -1.806 -0.364 -21.456 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.220 -2.512 -20.332 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -0.075 -2.578 -22.077 1.00 0.00 H new ATOM 0 HG2 ARG A 46 0.627 -0.242 -22.196 1.00 0.00 H new ATOM 0 HG3 ARG A 46 0.213 0.033 -20.515 1.00 0.00 H new ATOM 0 HD2 ARG A 46 2.100 -1.098 -19.711 1.00 0.00 H new ATOM 0 HD3 ARG A 46 2.165 -2.192 -21.079 1.00 0.00 H new ATOM 0 HE ARG A 46 3.175 -0.350 -22.453 1.00 0.00 H new ATOM 0 HH11 ARG A 46 2.057 1.246 -19.739 1.00 0.00 H new ATOM 0 HH12 ARG A 46 3.591 2.009 -19.309 1.00 0.00 H new ATOM 0 HH21 ARG A 46 5.454 0.116 -21.580 1.00 0.00 H new ATOM 0 HH22 ARG A 46 5.498 1.375 -20.342 1.00 0.00 H new ATOM 636 N ILE A 47 -1.825 -1.749 -23.777 1.00 0.00 N ATOM 637 CA ILE A 47 -2.368 -2.279 -25.055 1.00 0.00 C ATOM 638 C ILE A 47 -1.270 -3.036 -25.803 1.00 0.00 C ATOM 639 O ILE A 47 -0.111 -2.672 -25.763 1.00 0.00 O ATOM 640 CB ILE A 47 -2.858 -1.114 -25.913 1.00 0.00 C ATOM 641 CG1 ILE A 47 -3.431 -1.650 -27.226 1.00 0.00 C ATOM 642 CG2 ILE A 47 -1.688 -0.176 -26.218 1.00 0.00 C ATOM 643 CD1 ILE A 47 -4.553 -0.728 -27.700 1.00 0.00 C ATOM 0 H ILE A 47 -0.998 -1.159 -23.870 1.00 0.00 H new ATOM 0 HA ILE A 47 -3.196 -2.957 -24.848 1.00 0.00 H new ATOM 0 HB ILE A 47 -3.632 -0.569 -25.373 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.648 -1.707 -27.982 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -3.811 -2.662 -27.084 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -2.038 0.655 -26.830 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -1.277 0.209 -25.285 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.914 -0.723 -26.757 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -4.964 -1.107 -28.636 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -5.339 -0.694 -26.946 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -4.157 0.275 -27.857 1.00 0.00 H new ATOM 655 N ALA A 48 -1.628 -4.085 -26.489 1.00 0.00 N ATOM 656 CA ALA A 48 -0.616 -4.864 -27.241 1.00 0.00 C ATOM 657 C ALA A 48 -0.397 -4.205 -28.621 1.00 0.00 C ATOM 658 O ALA A 48 -0.852 -3.106 -28.870 1.00 0.00 O ATOM 659 CB ALA A 48 -1.112 -6.314 -27.378 1.00 0.00 C ATOM 0 H ALA A 48 -2.584 -4.435 -26.559 1.00 0.00 H new ATOM 0 HA ALA A 48 0.339 -4.875 -26.716 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -0.377 -6.899 -27.930 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.250 -6.746 -26.387 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.061 -6.325 -27.914 1.00 0.00 H new ATOM 665 N LYS A 49 0.306 -4.859 -29.508 1.00 0.00 N ATOM 666 CA LYS A 49 0.578 -4.279 -30.872 1.00 0.00 C ATOM 667 C LYS A 49 -0.676 -4.320 -31.752 1.00 0.00 C ATOM 668 O LYS A 49 -1.417 -3.359 -31.835 1.00 0.00 O ATOM 669 CB LYS A 49 1.673 -5.091 -31.531 1.00 0.00 C ATOM 670 CG LYS A 49 2.932 -5.051 -30.662 1.00 0.00 C ATOM 671 CD LYS A 49 4.152 -4.793 -31.546 1.00 0.00 C ATOM 672 CE LYS A 49 4.494 -6.066 -32.322 1.00 0.00 C ATOM 673 NZ LYS A 49 5.752 -6.653 -31.781 1.00 0.00 N ATOM 0 H LYS A 49 0.711 -5.782 -29.350 1.00 0.00 H new ATOM 0 HA LYS A 49 0.881 -3.238 -30.757 1.00 0.00 H new ATOM 0 HB2 LYS A 49 1.345 -6.121 -31.667 1.00 0.00 H new ATOM 0 HB3 LYS A 49 1.890 -4.692 -32.522 1.00 0.00 H new ATOM 0 HG2 LYS A 49 2.843 -4.268 -29.909 1.00 0.00 H new ATOM 0 HG3 LYS A 49 3.049 -5.994 -30.128 1.00 0.00 H new ATOM 0 HD2 LYS A 49 3.948 -3.976 -32.238 1.00 0.00 H new ATOM 0 HD3 LYS A 49 5.001 -4.488 -30.934 1.00 0.00 H new ATOM 0 HE2 LYS A 49 3.679 -6.785 -32.239 1.00 0.00 H new ATOM 0 HE3 LYS A 49 4.612 -5.839 -33.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 5.986 -7.519 -32.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 6.527 -5.967 -31.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 5.623 -6.884 -30.775 1.00 0.00 H new ATOM 687 N GLY A 50 -0.932 -5.424 -32.397 1.00 0.00 N ATOM 688 CA GLY A 50 -2.140 -5.532 -33.244 1.00 0.00 C ATOM 689 C GLY A 50 -2.625 -6.989 -33.272 1.00 0.00 C ATOM 690 O GLY A 50 -1.979 -7.858 -33.823 1.00 0.00 O ATOM 0 H GLY A 50 -0.348 -6.260 -32.370 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -2.926 -4.884 -32.857 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -1.918 -5.193 -34.256 1.00 0.00 H new ATOM 694 N ASP A 51 -3.767 -7.254 -32.687 1.00 0.00 N ATOM 695 CA ASP A 51 -4.322 -8.646 -32.680 1.00 0.00 C ATOM 696 C ASP A 51 -3.597 -9.523 -31.652 1.00 0.00 C ATOM 697 O ASP A 51 -2.481 -9.955 -31.862 1.00 0.00 O ATOM 698 CB ASP A 51 -4.166 -9.270 -34.059 1.00 0.00 C ATOM 699 CG ASP A 51 -5.541 -9.675 -34.595 1.00 0.00 C ATOM 700 OD1 ASP A 51 -6.190 -8.836 -35.197 1.00 0.00 O ATOM 701 OD2 ASP A 51 -5.919 -10.817 -34.396 1.00 0.00 O ATOM 0 H ASP A 51 -4.344 -6.561 -32.210 1.00 0.00 H new ATOM 0 HA ASP A 51 -5.377 -8.587 -32.412 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -3.693 -8.561 -34.739 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -3.514 -10.142 -34.004 1.00 0.00 H new ATOM 706 N TRP A 52 -4.240 -9.797 -30.546 1.00 0.00 N ATOM 707 CA TRP A 52 -3.622 -10.660 -29.482 1.00 0.00 C ATOM 708 C TRP A 52 -4.374 -10.476 -28.153 1.00 0.00 C ATOM 709 O TRP A 52 -5.511 -10.045 -28.128 1.00 0.00 O ATOM 710 CB TRP A 52 -2.143 -10.288 -29.297 1.00 0.00 C ATOM 711 CG TRP A 52 -1.901 -8.849 -29.619 1.00 0.00 C ATOM 712 CD1 TRP A 52 -0.761 -8.392 -30.165 1.00 0.00 C ATOM 713 CD2 TRP A 52 -2.766 -7.677 -29.439 1.00 0.00 C ATOM 714 NE1 TRP A 52 -0.858 -7.035 -30.334 1.00 0.00 N ATOM 715 CE2 TRP A 52 -2.073 -6.542 -29.908 1.00 0.00 C ATOM 716 CE3 TRP A 52 -4.062 -7.480 -28.925 1.00 0.00 C ATOM 717 CZ2 TRP A 52 -2.646 -5.271 -29.863 1.00 0.00 C ATOM 718 CZ3 TRP A 52 -4.632 -6.202 -28.886 1.00 0.00 C ATOM 719 CH2 TRP A 52 -3.919 -5.102 -29.356 1.00 0.00 C ATOM 0 H TRP A 52 -5.177 -9.458 -30.328 1.00 0.00 H new ATOM 0 HA TRP A 52 -3.692 -11.703 -29.790 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -1.841 -10.489 -28.269 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -1.525 -10.916 -29.939 1.00 0.00 H new ATOM 0 HD1 TRP A 52 0.094 -8.997 -30.428 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -0.117 -6.457 -30.729 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -4.623 -8.326 -28.556 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -2.093 -4.417 -30.226 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -5.628 -6.069 -28.490 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -4.362 -4.117 -29.324 1.00 0.00 H new ATOM 730 N ASN A 53 -3.755 -10.800 -27.049 1.00 0.00 N ATOM 731 CA ASN A 53 -4.429 -10.631 -25.733 1.00 0.00 C ATOM 732 C ASN A 53 -3.961 -9.320 -25.089 1.00 0.00 C ATOM 733 O ASN A 53 -2.781 -9.036 -25.035 1.00 0.00 O ATOM 734 CB ASN A 53 -4.050 -11.794 -24.821 1.00 0.00 C ATOM 735 CG ASN A 53 -2.574 -11.685 -24.437 1.00 0.00 C ATOM 736 OD1 ASN A 53 -1.749 -11.317 -25.250 1.00 0.00 O ATOM 737 ND2 ASN A 53 -2.202 -11.989 -23.223 1.00 0.00 N ATOM 0 H ASN A 53 -2.808 -11.176 -27.004 1.00 0.00 H new ATOM 0 HA ASN A 53 -5.509 -10.608 -25.876 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -4.671 -11.784 -23.925 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -4.236 -12.741 -25.327 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -1.220 -11.918 -22.958 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -2.894 -12.298 -22.540 1.00 0.00 H new ATOM 744 N ASP A 54 -4.869 -8.522 -24.597 1.00 0.00 N ATOM 745 CA ASP A 54 -4.461 -7.237 -23.957 1.00 0.00 C ATOM 746 C ASP A 54 -4.082 -7.489 -22.498 1.00 0.00 C ATOM 747 O ASP A 54 -4.375 -8.528 -21.938 1.00 0.00 O ATOM 748 CB ASP A 54 -5.620 -6.244 -24.010 1.00 0.00 C ATOM 749 CG ASP A 54 -5.248 -5.074 -24.922 1.00 0.00 C ATOM 750 OD1 ASP A 54 -4.320 -5.226 -25.699 1.00 0.00 O ATOM 751 OD2 ASP A 54 -5.897 -4.045 -24.829 1.00 0.00 O ATOM 0 H ASP A 54 -5.873 -8.702 -24.610 1.00 0.00 H new ATOM 0 HA ASP A 54 -3.605 -6.827 -24.493 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -6.518 -6.737 -24.381 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -5.847 -5.880 -23.008 1.00 0.00 H new ATOM 756 N ASP A 55 -3.438 -6.542 -21.878 1.00 0.00 N ATOM 757 CA ASP A 55 -3.044 -6.716 -20.455 1.00 0.00 C ATOM 758 C ASP A 55 -4.261 -6.445 -19.569 1.00 0.00 C ATOM 759 O ASP A 55 -4.898 -5.417 -19.675 1.00 0.00 O ATOM 760 CB ASP A 55 -1.929 -5.735 -20.119 1.00 0.00 C ATOM 761 CG ASP A 55 -1.003 -5.578 -21.327 1.00 0.00 C ATOM 762 OD1 ASP A 55 -0.335 -6.540 -21.667 1.00 0.00 O ATOM 763 OD2 ASP A 55 -0.979 -4.496 -21.891 1.00 0.00 O ATOM 0 H ASP A 55 -3.167 -5.652 -22.297 1.00 0.00 H new ATOM 0 HA ASP A 55 -2.688 -7.732 -20.285 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -2.352 -4.769 -19.844 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -1.363 -6.092 -19.258 1.00 0.00 H new ATOM 768 N ARG A 56 -4.601 -7.363 -18.706 1.00 0.00 N ATOM 769 CA ARG A 56 -5.787 -7.156 -17.834 1.00 0.00 C ATOM 770 C ARG A 56 -5.428 -7.468 -16.380 1.00 0.00 C ATOM 771 O ARG A 56 -5.535 -8.594 -15.934 1.00 0.00 O ATOM 772 CB ARG A 56 -6.908 -8.088 -18.289 1.00 0.00 C ATOM 773 CG ARG A 56 -8.232 -7.606 -17.705 1.00 0.00 C ATOM 774 CD ARG A 56 -9.093 -7.007 -18.816 1.00 0.00 C ATOM 775 NE ARG A 56 -9.463 -8.075 -19.786 1.00 0.00 N ATOM 776 CZ ARG A 56 -10.661 -8.100 -20.302 1.00 0.00 C ATOM 777 NH1 ARG A 56 -11.249 -6.983 -20.634 1.00 0.00 N ATOM 778 NH2 ARG A 56 -11.269 -9.239 -20.485 1.00 0.00 N ATOM 0 H ARG A 56 -4.108 -8.245 -18.569 1.00 0.00 H new ATOM 0 HA ARG A 56 -6.112 -6.118 -17.906 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -6.962 -8.106 -19.377 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -6.703 -9.108 -17.963 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -8.756 -8.436 -17.232 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -8.050 -6.861 -16.930 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -9.991 -6.558 -18.393 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -8.548 -6.212 -19.324 1.00 0.00 H new ATOM 0 HE ARG A 56 -8.780 -8.786 -20.047 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -10.772 -6.093 -20.490 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -12.186 -7.000 -21.038 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -10.808 -10.111 -20.225 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -12.206 -9.258 -20.888 1.00 0.00 H new ATOM 792 N CYS A 57 -5.008 -6.482 -15.637 1.00 0.00 N ATOM 793 CA CYS A 57 -4.649 -6.722 -14.214 1.00 0.00 C ATOM 794 C CYS A 57 -5.701 -7.619 -13.566 1.00 0.00 C ATOM 795 O CYS A 57 -6.857 -7.609 -13.948 1.00 0.00 O ATOM 796 CB CYS A 57 -4.613 -5.394 -13.467 1.00 0.00 C ATOM 797 SG CYS A 57 -3.536 -4.253 -14.353 1.00 0.00 S ATOM 0 H CYS A 57 -4.898 -5.519 -15.956 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.671 -7.202 -14.168 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -5.618 -4.979 -13.388 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -4.249 -5.543 -12.451 1.00 0.00 H new ATOM 802 N THR A 58 -5.311 -8.381 -12.581 1.00 0.00 N ATOM 803 CA THR A 58 -6.288 -9.273 -11.896 1.00 0.00 C ATOM 804 C THR A 58 -6.912 -8.522 -10.721 1.00 0.00 C ATOM 805 O THR A 58 -6.758 -7.325 -10.583 1.00 0.00 O ATOM 806 CB THR A 58 -5.587 -10.543 -11.384 1.00 0.00 C ATOM 807 OG1 THR A 58 -5.446 -10.471 -9.971 1.00 0.00 O ATOM 808 CG2 THR A 58 -4.204 -10.683 -12.025 1.00 0.00 C ATOM 0 H THR A 58 -4.358 -8.424 -12.221 1.00 0.00 H new ATOM 0 HA THR A 58 -7.063 -9.565 -12.604 1.00 0.00 H new ATOM 0 HB THR A 58 -6.191 -11.410 -11.652 1.00 0.00 H new ATOM 0 HG1 THR A 58 -5.001 -11.281 -9.645 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.720 -11.586 -11.653 1.00 0.00 H new ATOM 0 HG22 THR A 58 -4.310 -10.748 -13.108 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.596 -9.815 -11.771 1.00 0.00 H new ATOM 816 N GLY A 59 -7.619 -9.215 -9.873 1.00 0.00 N ATOM 817 CA GLY A 59 -8.254 -8.540 -8.709 1.00 0.00 C ATOM 818 C GLY A 59 -7.310 -8.598 -7.506 1.00 0.00 C ATOM 819 O GLY A 59 -7.731 -8.503 -6.370 1.00 0.00 O ATOM 0 H GLY A 59 -7.784 -10.220 -9.936 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -8.481 -7.503 -8.956 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -9.200 -9.024 -8.466 1.00 0.00 H new ATOM 823 N GLN A 60 -6.035 -8.751 -7.743 1.00 0.00 N ATOM 824 CA GLN A 60 -5.073 -8.813 -6.605 1.00 0.00 C ATOM 825 C GLN A 60 -3.704 -8.279 -7.042 1.00 0.00 C ATOM 826 O GLN A 60 -2.718 -8.451 -6.353 1.00 0.00 O ATOM 827 CB GLN A 60 -4.922 -10.264 -6.142 1.00 0.00 C ATOM 828 CG GLN A 60 -6.307 -10.875 -5.915 1.00 0.00 C ATOM 829 CD GLN A 60 -6.155 -12.280 -5.328 1.00 0.00 C ATOM 830 OE1 GLN A 60 -6.496 -13.258 -5.964 1.00 0.00 O ATOM 831 NE2 GLN A 60 -5.655 -12.424 -4.131 1.00 0.00 N ATOM 0 H GLN A 60 -5.619 -8.835 -8.671 1.00 0.00 H new ATOM 0 HA GLN A 60 -5.453 -8.201 -5.787 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -4.377 -10.840 -6.889 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -4.340 -10.304 -5.221 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -6.887 -10.247 -5.238 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -6.855 -10.920 -6.856 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -5.368 -11.604 -3.596 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -5.551 -13.356 -3.731 1.00 0.00 H new ATOM 840 N SER A 61 -3.625 -7.638 -8.178 1.00 0.00 N ATOM 841 CA SER A 61 -2.305 -7.111 -8.635 1.00 0.00 C ATOM 842 C SER A 61 -2.341 -5.581 -8.712 1.00 0.00 C ATOM 843 O SER A 61 -3.310 -4.993 -9.151 1.00 0.00 O ATOM 844 CB SER A 61 -1.985 -7.681 -10.017 1.00 0.00 C ATOM 845 OG SER A 61 -1.103 -6.799 -10.697 1.00 0.00 O ATOM 0 H SER A 61 -4.409 -7.457 -8.805 1.00 0.00 H new ATOM 0 HA SER A 61 -1.537 -7.411 -7.922 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.529 -8.666 -9.920 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.903 -7.810 -10.591 1.00 0.00 H new ATOM 0 HG SER A 61 -1.130 -6.986 -11.659 1.00 0.00 H new ATOM 851 N ALA A 62 -1.282 -4.932 -8.297 1.00 0.00 N ATOM 852 CA ALA A 62 -1.245 -3.440 -8.358 1.00 0.00 C ATOM 853 C ALA A 62 -0.344 -3.007 -9.515 1.00 0.00 C ATOM 854 O ALA A 62 -0.280 -1.846 -9.863 1.00 0.00 O ATOM 855 CB ALA A 62 -0.688 -2.876 -7.050 1.00 0.00 C ATOM 0 H ALA A 62 -0.442 -5.371 -7.919 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.256 -3.062 -8.510 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -0.665 -1.788 -7.104 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -1.324 -3.185 -6.221 1.00 0.00 H new ATOM 0 HB3 ALA A 62 0.322 -3.253 -6.892 1.00 0.00 H new ATOM 861 N ASP A 63 0.351 -3.933 -10.115 1.00 0.00 N ATOM 862 CA ASP A 63 1.240 -3.579 -11.254 1.00 0.00 C ATOM 863 C ASP A 63 0.877 -4.455 -12.450 1.00 0.00 C ATOM 864 O ASP A 63 0.264 -5.494 -12.301 1.00 0.00 O ATOM 865 CB ASP A 63 2.694 -3.817 -10.867 1.00 0.00 C ATOM 866 CG ASP A 63 3.015 -3.046 -9.587 1.00 0.00 C ATOM 867 OD1 ASP A 63 2.578 -3.478 -8.534 1.00 0.00 O ATOM 868 OD2 ASP A 63 3.692 -2.036 -9.681 1.00 0.00 O ATOM 0 H ASP A 63 0.341 -4.922 -9.864 1.00 0.00 H new ATOM 0 HA ASP A 63 1.111 -2.528 -11.510 1.00 0.00 H new ATOM 0 HB2 ASP A 63 2.871 -4.882 -10.717 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.353 -3.495 -11.673 1.00 0.00 H new ATOM 873 N CYS A 64 1.236 -4.051 -13.634 1.00 0.00 N ATOM 874 CA CYS A 64 0.888 -4.876 -14.821 1.00 0.00 C ATOM 875 C CYS A 64 2.130 -5.574 -15.362 1.00 0.00 C ATOM 876 O CYS A 64 3.129 -4.941 -15.640 1.00 0.00 O ATOM 877 CB CYS A 64 0.279 -3.991 -15.904 1.00 0.00 C ATOM 878 SG CYS A 64 -0.361 -5.037 -17.232 1.00 0.00 S ATOM 0 H CYS A 64 1.751 -3.193 -13.831 1.00 0.00 H new ATOM 0 HA CYS A 64 0.162 -5.632 -14.523 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -0.522 -3.382 -15.485 1.00 0.00 H new ATOM 0 HB3 CYS A 64 1.030 -3.304 -16.295 1.00 0.00 H new ATOM 883 N PRO A 65 2.021 -6.871 -15.496 1.00 0.00 N ATOM 884 CA PRO A 65 3.112 -7.706 -16.003 1.00 0.00 C ATOM 885 C PRO A 65 3.179 -7.621 -17.531 1.00 0.00 C ATOM 886 O PRO A 65 2.423 -6.903 -18.156 1.00 0.00 O ATOM 887 CB PRO A 65 2.715 -9.111 -15.553 1.00 0.00 C ATOM 888 CG PRO A 65 1.191 -9.096 -15.315 1.00 0.00 C ATOM 889 CD PRO A 65 0.794 -7.626 -15.150 1.00 0.00 C ATOM 0 HA PRO A 65 4.094 -7.406 -15.638 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.979 -9.848 -16.312 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.245 -9.388 -14.641 1.00 0.00 H new ATOM 0 HG2 PRO A 65 0.662 -9.549 -16.154 1.00 0.00 H new ATOM 0 HG3 PRO A 65 0.931 -9.671 -14.426 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -0.034 -7.362 -15.808 1.00 0.00 H new ATOM 0 HD3 PRO A 65 0.471 -7.414 -14.131 1.00 0.00 H new ATOM 897 N ARG A 66 4.078 -8.345 -18.136 1.00 0.00 N ATOM 898 CA ARG A 66 4.193 -8.303 -19.615 1.00 0.00 C ATOM 899 C ARG A 66 3.314 -9.395 -20.231 1.00 0.00 C ATOM 900 O ARG A 66 3.177 -10.475 -19.690 1.00 0.00 O ATOM 901 CB ARG A 66 5.651 -8.531 -20.018 1.00 0.00 C ATOM 902 CG ARG A 66 6.567 -7.821 -19.020 1.00 0.00 C ATOM 903 CD ARG A 66 7.554 -6.931 -19.779 1.00 0.00 C ATOM 904 NE ARG A 66 8.072 -5.875 -18.865 1.00 0.00 N ATOM 905 CZ ARG A 66 8.586 -6.204 -17.712 1.00 0.00 C ATOM 906 NH1 ARG A 66 9.564 -7.067 -17.655 1.00 0.00 N ATOM 907 NH2 ARG A 66 8.125 -5.668 -16.615 1.00 0.00 N ATOM 0 H ARG A 66 4.738 -8.965 -17.667 1.00 0.00 H new ATOM 0 HA ARG A 66 3.863 -7.329 -19.977 1.00 0.00 H new ATOM 0 HB2 ARG A 66 5.873 -9.598 -20.037 1.00 0.00 H new ATOM 0 HB3 ARG A 66 5.826 -8.151 -21.024 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.975 -7.220 -18.330 1.00 0.00 H new ATOM 0 HG3 ARG A 66 7.108 -8.554 -18.421 1.00 0.00 H new ATOM 0 HD2 ARG A 66 8.379 -7.530 -20.165 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.063 -6.475 -20.638 1.00 0.00 H new ATOM 0 HE ARG A 66 8.025 -4.894 -19.141 1.00 0.00 H new ATOM 0 HH11 ARG A 66 9.927 -7.484 -18.512 1.00 0.00 H new ATOM 0 HH12 ARG A 66 9.966 -7.324 -16.753 1.00 0.00 H new ATOM 0 HH21 ARG A 66 7.363 -4.992 -16.659 1.00 0.00 H new ATOM 0 HH22 ARG A 66 8.527 -5.925 -15.714 1.00 0.00 H new ATOM 921 N TYR A 67 2.718 -9.122 -21.360 1.00 0.00 N ATOM 922 CA TYR A 67 1.850 -10.141 -22.014 1.00 0.00 C ATOM 923 C TYR A 67 1.295 -9.576 -23.323 1.00 0.00 C ATOM 924 O TYR A 67 0.108 -9.363 -23.464 1.00 0.00 O ATOM 925 CB TYR A 67 0.694 -10.504 -21.083 1.00 0.00 C ATOM 926 CG TYR A 67 0.590 -12.006 -20.973 1.00 0.00 C ATOM 927 CD1 TYR A 67 0.840 -12.809 -22.092 1.00 0.00 C ATOM 928 CD2 TYR A 67 0.241 -12.596 -19.752 1.00 0.00 C ATOM 929 CE1 TYR A 67 0.742 -14.202 -21.991 1.00 0.00 C ATOM 930 CE2 TYR A 67 0.143 -13.990 -19.651 1.00 0.00 C ATOM 931 CZ TYR A 67 0.394 -14.792 -20.770 1.00 0.00 C ATOM 932 OH TYR A 67 0.297 -16.166 -20.669 1.00 0.00 O ATOM 0 H TYR A 67 2.795 -8.235 -21.858 1.00 0.00 H new ATOM 0 HA TYR A 67 2.438 -11.034 -22.225 1.00 0.00 H new ATOM 0 HB2 TYR A 67 0.855 -10.067 -20.098 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -0.239 -10.091 -21.466 1.00 0.00 H new ATOM 0 HD1 TYR A 67 1.109 -12.354 -23.034 1.00 0.00 H new ATOM 0 HD2 TYR A 67 0.047 -11.977 -18.889 1.00 0.00 H new ATOM 0 HE1 TYR A 67 0.935 -14.821 -22.855 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -0.126 -14.446 -18.710 1.00 0.00 H new ATOM 0 HH TYR A 67 0.047 -16.410 -19.753 1.00 0.00 H new ATOM 942 N HIS A 68 2.146 -9.334 -24.281 1.00 0.00 N ATOM 943 CA HIS A 68 1.667 -8.786 -25.583 1.00 0.00 C ATOM 944 C HIS A 68 2.244 -9.619 -26.729 1.00 0.00 C ATOM 945 O HIS A 68 2.006 -9.264 -27.872 1.00 0.00 O ATOM 946 CB HIS A 68 2.121 -7.329 -25.735 1.00 0.00 C ATOM 947 CG HIS A 68 3.383 -7.097 -24.947 1.00 0.00 C ATOM 948 ND1 HIS A 68 4.632 -7.457 -25.427 1.00 0.00 N ATOM 949 CD2 HIS A 68 3.602 -6.542 -23.710 1.00 0.00 C ATOM 950 CE1 HIS A 68 5.539 -7.117 -24.492 1.00 0.00 C ATOM 951 NE2 HIS A 68 4.965 -6.556 -23.426 1.00 0.00 N ATOM 952 OXT HIS A 68 2.915 -10.598 -26.446 1.00 0.00 O ATOM 0 H HIS A 68 3.152 -9.492 -24.220 1.00 0.00 H new ATOM 0 HA HIS A 68 0.578 -8.828 -25.610 1.00 0.00 H new ATOM 0 HB2 HIS A 68 2.292 -7.101 -26.787 1.00 0.00 H new ATOM 0 HB3 HIS A 68 1.337 -6.657 -25.387 1.00 0.00 H new ATOM 0 HD2 HIS A 68 2.834 -6.154 -23.057 1.00 0.00 H new ATOM 0 HE1 HIS A 68 6.602 -7.279 -24.593 1.00 0.00 H new ATOM 0 HE2 HIS A 68 5.426 -6.211 -22.584 1.00 0.00 H new