USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 364 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 51 SER OG : rot -139:sc= 0.734! USER MOD Set 1.2: A 52 HIS :FLIP no HE2:sc= -14.3! C(o=-16!,f=-14!) USER MOD Set 2.1: A 33 ASN : amide:sc= -8.07! C(o=-8.5!,f=-11!) USER MOD Set 2.2: A 36 ASN : amide:sc= -0.421 X(o=-8.5,f=-8.1) USER MOD Set 3.1: A 20 TYR OH : rot 120:sc= -1.63 USER MOD Set 3.2: A 55 LYS NZ :NH3+ 180:sc=-0.00534 (180deg=-0.00534) USER MOD Set 4.1: A 11 TYR OH : rot -8:sc= -1.98! USER MOD Set 4.2: A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0373 USER MOD Single : A 26 SER OG : rot -52:sc= 0.849 USER MOD Single : A 28 ASN : amide:sc= -0.575 X(o=-0.57,f=-0.64!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 131:sc= -2.69! USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -10.6! C(o=-11!,f=-18!) USER MOD Single : A 44 SER OG : rot -43:sc= 0.387 USER MOD Single : A 45 ASN : amide:sc= -0.2 K(o=-0.2,f=-2.2!) USER MOD Single : A 47 THR OG1 : rot -32:sc= 0.395 USER MOD Single : A 49 THR OG1 : rot -65:sc= -5.07! USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 2.930 9.231 -0.172 1.00 0.00 N ATOM 59 CA SER A 5 2.394 8.399 -1.289 1.00 0.00 C ATOM 60 C SER A 5 3.435 7.352 -1.697 1.00 0.00 C ATOM 61 O SER A 5 4.622 7.614 -1.714 1.00 0.00 O ATOM 62 CB SER A 5 2.077 9.294 -2.487 1.00 0.00 C ATOM 63 OG SER A 5 0.899 8.821 -3.126 1.00 0.00 O ATOM 0 HA SER A 5 1.485 7.896 -0.959 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.939 10.324 -2.160 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.911 9.292 -3.188 1.00 0.00 H new ATOM 0 HG SER A 5 0.691 9.393 -3.894 1.00 0.00 H new ATOM 69 N VAL A 6 3.000 6.164 -2.024 1.00 0.00 N ATOM 70 CA VAL A 6 3.964 5.100 -2.427 1.00 0.00 C ATOM 71 C VAL A 6 3.874 4.871 -3.946 1.00 0.00 C ATOM 72 O VAL A 6 3.363 5.696 -4.676 1.00 0.00 O ATOM 73 CB VAL A 6 3.636 3.805 -1.664 1.00 0.00 C ATOM 74 CG1 VAL A 6 2.577 2.991 -2.417 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.909 2.969 -1.514 1.00 0.00 C ATOM 0 H VAL A 6 2.019 5.885 -2.029 1.00 0.00 H new ATOM 0 HA VAL A 6 4.981 5.407 -2.182 1.00 0.00 H new ATOM 0 HB VAL A 6 3.244 4.065 -0.681 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.357 2.079 -1.863 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.667 3.582 -2.517 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.953 2.733 -3.407 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.680 2.051 -0.974 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.300 2.721 -2.501 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.655 3.539 -0.961 1.00 0.00 H new ATOM 85 N ASP A 7 4.365 3.757 -4.426 1.00 0.00 N ATOM 86 CA ASP A 7 4.302 3.480 -5.892 1.00 0.00 C ATOM 87 C ASP A 7 3.689 2.095 -6.119 1.00 0.00 C ATOM 88 O ASP A 7 3.894 1.182 -5.345 1.00 0.00 O ATOM 89 CB ASP A 7 5.713 3.522 -6.483 1.00 0.00 C ATOM 90 CG ASP A 7 5.628 3.489 -8.010 1.00 0.00 C ATOM 91 OD1 ASP A 7 4.753 2.808 -8.520 1.00 0.00 O ATOM 92 OD2 ASP A 7 6.438 4.145 -8.644 1.00 0.00 O ATOM 0 H ASP A 7 4.807 3.028 -3.866 1.00 0.00 H new ATOM 0 HA ASP A 7 3.686 4.235 -6.381 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.229 4.425 -6.156 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.295 2.674 -6.122 1.00 0.00 H new ATOM 97 N CYS A 8 2.927 1.931 -7.170 1.00 0.00 N ATOM 98 CA CYS A 8 2.294 0.606 -7.431 1.00 0.00 C ATOM 99 C CYS A 8 2.070 0.424 -8.936 1.00 0.00 C ATOM 100 O CYS A 8 0.960 0.219 -9.385 1.00 0.00 O ATOM 101 CB CYS A 8 0.945 0.539 -6.709 1.00 0.00 C ATOM 102 SG CYS A 8 1.136 1.103 -4.999 1.00 0.00 S ATOM 0 H CYS A 8 2.717 2.656 -7.856 1.00 0.00 H new ATOM 0 HA CYS A 8 2.950 -0.184 -7.066 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.214 1.160 -7.227 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.564 -0.482 -6.724 1.00 0.00 H new ATOM 107 N SER A 9 3.112 0.499 -9.718 1.00 0.00 N ATOM 108 CA SER A 9 2.952 0.334 -11.194 1.00 0.00 C ATOM 109 C SER A 9 3.100 -1.144 -11.577 1.00 0.00 C ATOM 110 O SER A 9 3.357 -1.474 -12.718 1.00 0.00 O ATOM 111 CB SER A 9 4.024 1.152 -11.915 1.00 0.00 C ATOM 112 OG SER A 9 3.396 2.144 -12.718 1.00 0.00 O ATOM 0 H SER A 9 4.067 0.667 -9.401 1.00 0.00 H new ATOM 0 HA SER A 9 1.961 0.682 -11.486 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.689 1.622 -11.190 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.639 0.500 -12.536 1.00 0.00 H new ATOM 0 HG SER A 9 4.080 2.672 -13.181 1.00 0.00 H new ATOM 118 N GLU A 10 2.937 -2.034 -10.636 1.00 0.00 N ATOM 119 CA GLU A 10 3.066 -3.488 -10.949 1.00 0.00 C ATOM 120 C GLU A 10 2.005 -4.267 -10.167 1.00 0.00 C ATOM 121 O GLU A 10 2.166 -5.433 -9.868 1.00 0.00 O ATOM 122 CB GLU A 10 4.459 -3.974 -10.542 1.00 0.00 C ATOM 123 CG GLU A 10 5.516 -3.031 -11.116 1.00 0.00 C ATOM 124 CD GLU A 10 5.924 -2.011 -10.051 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.285 -2.433 -8.964 1.00 0.00 O ATOM 126 OE2 GLU A 10 5.870 -0.827 -10.340 1.00 0.00 O ATOM 0 H GLU A 10 2.720 -1.818 -9.663 1.00 0.00 H new ATOM 0 HA GLU A 10 2.924 -3.648 -12.018 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.540 -4.010 -9.456 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.623 -4.988 -10.908 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.387 -3.600 -11.442 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.123 -2.518 -11.994 1.00 0.00 H new ATOM 133 N TYR A 11 0.927 -3.619 -9.825 1.00 0.00 N ATOM 134 CA TYR A 11 -0.146 -4.277 -9.057 1.00 0.00 C ATOM 135 C TYR A 11 -1.390 -4.398 -9.954 1.00 0.00 C ATOM 136 O TYR A 11 -1.482 -3.738 -10.970 1.00 0.00 O ATOM 137 CB TYR A 11 -0.419 -3.402 -7.830 1.00 0.00 C ATOM 138 CG TYR A 11 0.791 -3.446 -6.924 1.00 0.00 C ATOM 139 CD1 TYR A 11 0.933 -4.472 -5.979 1.00 0.00 C ATOM 140 CD2 TYR A 11 1.775 -2.455 -7.029 1.00 0.00 C ATOM 141 CE1 TYR A 11 2.060 -4.501 -5.143 1.00 0.00 C ATOM 142 CE2 TYR A 11 2.897 -2.487 -6.196 1.00 0.00 C ATOM 143 CZ TYR A 11 3.040 -3.509 -5.253 1.00 0.00 C ATOM 144 OH TYR A 11 4.146 -3.540 -4.432 1.00 0.00 O ATOM 0 H TYR A 11 0.748 -2.641 -10.054 1.00 0.00 H new ATOM 0 HA TYR A 11 0.131 -5.280 -8.733 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.625 -2.376 -8.136 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.301 -3.760 -7.300 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.177 -5.238 -5.895 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.667 -1.664 -7.756 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.171 -5.290 -4.414 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.654 -1.721 -6.281 1.00 0.00 H new ATOM 0 HH TYR A 11 4.030 -4.237 -3.753 1.00 0.00 H new ATOM 154 N PRO A 12 -2.290 -5.262 -9.568 1.00 0.00 N ATOM 155 CA PRO A 12 -2.161 -6.052 -8.332 1.00 0.00 C ATOM 156 C PRO A 12 -1.171 -7.212 -8.499 1.00 0.00 C ATOM 157 O PRO A 12 -0.459 -7.308 -9.479 1.00 0.00 O ATOM 158 CB PRO A 12 -3.573 -6.597 -8.109 1.00 0.00 C ATOM 159 CG PRO A 12 -4.260 -6.596 -9.496 1.00 0.00 C ATOM 160 CD PRO A 12 -3.517 -5.547 -10.342 1.00 0.00 C ATOM 0 HA PRO A 12 -1.783 -5.456 -7.501 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.540 -7.603 -7.691 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.123 -5.976 -7.402 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.203 -7.581 -9.959 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.317 -6.346 -9.407 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.282 -5.930 -11.335 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.118 -4.649 -10.481 1.00 0.00 H new ATOM 168 N LYS A 13 -1.137 -8.093 -7.533 1.00 0.00 N ATOM 169 CA LYS A 13 -0.212 -9.262 -7.593 1.00 0.00 C ATOM 170 C LYS A 13 -0.914 -10.483 -6.980 1.00 0.00 C ATOM 171 O LYS A 13 -1.617 -10.356 -5.998 1.00 0.00 O ATOM 172 CB LYS A 13 1.048 -8.947 -6.783 1.00 0.00 C ATOM 173 CG LYS A 13 2.252 -8.825 -7.718 1.00 0.00 C ATOM 174 CD LYS A 13 3.541 -8.971 -6.907 1.00 0.00 C ATOM 175 CE LYS A 13 4.599 -9.688 -7.747 1.00 0.00 C ATOM 176 NZ LYS A 13 5.667 -8.720 -8.130 1.00 0.00 N ATOM 0 H LYS A 13 -1.718 -8.051 -6.696 1.00 0.00 H new ATOM 0 HA LYS A 13 0.059 -9.470 -8.628 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.912 -8.018 -6.229 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.225 -9.733 -6.049 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.206 -9.593 -8.490 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.236 -7.861 -8.226 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.906 -7.989 -6.606 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.346 -9.533 -5.993 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.028 -10.515 -7.182 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.142 -10.115 -8.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.387 -9.206 -8.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.250 -7.945 -8.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.109 -8.333 -7.272 1.00 0.00 H new ATOM 190 N PRO A 14 -0.710 -11.630 -7.582 1.00 0.00 N ATOM 191 CA PRO A 14 -1.320 -12.895 -7.115 1.00 0.00 C ATOM 192 C PRO A 14 -0.548 -13.476 -5.926 1.00 0.00 C ATOM 193 O PRO A 14 -0.710 -14.625 -5.567 1.00 0.00 O ATOM 194 CB PRO A 14 -1.203 -13.815 -8.329 1.00 0.00 C ATOM 195 CG PRO A 14 -0.052 -13.249 -9.195 1.00 0.00 C ATOM 196 CD PRO A 14 0.128 -11.776 -8.792 1.00 0.00 C ATOM 0 HA PRO A 14 -2.346 -12.764 -6.770 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.991 -14.839 -8.022 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.137 -13.838 -8.891 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.868 -13.810 -9.029 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.290 -13.333 -10.255 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.173 -11.544 -8.584 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.196 -11.103 -9.586 1.00 0.00 H new ATOM 204 N ALA A 15 0.289 -12.689 -5.319 1.00 0.00 N ATOM 205 CA ALA A 15 1.082 -13.181 -4.154 1.00 0.00 C ATOM 206 C ALA A 15 1.922 -12.029 -3.604 1.00 0.00 C ATOM 207 O ALA A 15 2.346 -11.161 -4.340 1.00 0.00 O ATOM 208 CB ALA A 15 2.010 -14.310 -4.609 1.00 0.00 C ATOM 0 H ALA A 15 0.462 -11.718 -5.579 1.00 0.00 H new ATOM 0 HA ALA A 15 0.409 -13.553 -3.381 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.589 -14.670 -3.759 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.415 -15.128 -5.015 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.687 -13.937 -5.378 1.00 0.00 H new ATOM 214 N CYS A 16 2.170 -12.000 -2.321 1.00 0.00 N ATOM 215 CA CYS A 16 2.984 -10.882 -1.766 1.00 0.00 C ATOM 216 C CYS A 16 3.685 -11.284 -0.474 1.00 0.00 C ATOM 217 O CYS A 16 3.053 -11.534 0.533 1.00 0.00 O ATOM 218 CB CYS A 16 2.086 -9.690 -1.436 1.00 0.00 C ATOM 219 SG CYS A 16 1.017 -9.302 -2.839 1.00 0.00 S ATOM 0 H CYS A 16 1.849 -12.691 -1.643 1.00 0.00 H new ATOM 0 HA CYS A 16 3.723 -10.625 -2.525 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.479 -9.915 -0.559 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.698 -8.823 -1.186 1.00 0.00 H new ATOM 224 N THR A 17 4.986 -11.266 -0.466 1.00 0.00 N ATOM 225 CA THR A 17 5.707 -11.557 0.799 1.00 0.00 C ATOM 226 C THR A 17 5.727 -10.242 1.553 1.00 0.00 C ATOM 227 O THR A 17 4.698 -9.750 1.972 1.00 0.00 O ATOM 228 CB THR A 17 7.135 -12.037 0.523 1.00 0.00 C ATOM 229 OG1 THR A 17 7.682 -11.300 -0.564 1.00 0.00 O ATOM 230 CG2 THR A 17 7.114 -13.529 0.184 1.00 0.00 C ATOM 0 H THR A 17 5.576 -11.064 -1.273 1.00 0.00 H new ATOM 0 HA THR A 17 5.220 -12.351 1.365 1.00 0.00 H new ATOM 0 HB THR A 17 7.752 -11.879 1.408 1.00 0.00 H new ATOM 0 HG1 THR A 17 8.596 -11.606 -0.739 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.130 -13.872 -0.013 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.699 -14.087 1.023 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.498 -13.693 -0.700 1.00 0.00 H new ATOM 238 N LEU A 18 6.859 -9.642 1.704 1.00 0.00 N ATOM 239 CA LEU A 18 6.884 -8.349 2.390 1.00 0.00 C ATOM 240 C LEU A 18 6.323 -8.539 3.782 1.00 0.00 C ATOM 241 O LEU A 18 5.132 -8.513 3.996 1.00 0.00 O ATOM 242 CB LEU A 18 6.049 -7.355 1.590 1.00 0.00 C ATOM 243 CG LEU A 18 6.852 -6.889 0.375 1.00 0.00 C ATOM 244 CD1 LEU A 18 6.077 -7.211 -0.904 1.00 0.00 C ATOM 245 CD2 LEU A 18 7.083 -5.381 0.463 1.00 0.00 C ATOM 0 H LEU A 18 7.762 -9.992 1.383 1.00 0.00 H new ATOM 0 HA LEU A 18 7.900 -7.961 2.469 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.117 -7.820 1.269 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.781 -6.502 2.213 1.00 0.00 H new ATOM 0 HG LEU A 18 7.813 -7.404 0.357 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.650 -6.879 -1.770 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.913 -8.287 -0.969 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.116 -6.697 -0.886 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.655 -5.049 -0.403 1.00 0.00 H new ATOM 0 HD22 LEU A 18 6.122 -4.866 0.482 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.636 -5.150 1.373 1.00 0.00 H new ATOM 257 N GLU A 19 7.206 -8.779 4.705 1.00 0.00 N ATOM 258 CA GLU A 19 6.814 -9.012 6.134 1.00 0.00 C ATOM 259 C GLU A 19 5.676 -8.066 6.554 1.00 0.00 C ATOM 260 O GLU A 19 5.104 -7.353 5.757 1.00 0.00 O ATOM 261 CB GLU A 19 8.026 -8.766 7.035 1.00 0.00 C ATOM 262 CG GLU A 19 8.890 -7.652 6.441 1.00 0.00 C ATOM 263 CD GLU A 19 10.134 -8.262 5.795 1.00 0.00 C ATOM 264 OE1 GLU A 19 10.915 -8.866 6.511 1.00 0.00 O ATOM 265 OE2 GLU A 19 10.285 -8.115 4.593 1.00 0.00 O ATOM 0 H GLU A 19 8.210 -8.826 4.532 1.00 0.00 H new ATOM 0 HA GLU A 19 6.468 -10.041 6.234 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.697 -8.490 8.037 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.611 -9.681 7.133 1.00 0.00 H new ATOM 0 HG2 GLU A 19 8.320 -7.091 5.700 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.180 -6.947 7.220 1.00 0.00 H new ATOM 272 N TYR A 20 5.322 -8.057 7.807 1.00 0.00 N ATOM 273 CA TYR A 20 4.196 -7.181 8.232 1.00 0.00 C ATOM 274 C TYR A 20 4.633 -5.718 8.340 1.00 0.00 C ATOM 275 O TYR A 20 5.176 -5.277 9.333 1.00 0.00 O ATOM 276 CB TYR A 20 3.647 -7.650 9.580 1.00 0.00 C ATOM 277 CG TYR A 20 2.263 -7.074 9.781 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.330 -7.099 8.733 1.00 0.00 C ATOM 279 CD2 TYR A 20 1.914 -6.510 11.013 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.050 -6.559 8.919 1.00 0.00 C ATOM 281 CE2 TYR A 20 0.635 -5.970 11.200 1.00 0.00 C ATOM 282 CZ TYR A 20 -0.297 -5.994 10.153 1.00 0.00 C ATOM 283 OH TYR A 20 -1.557 -5.462 10.339 1.00 0.00 O ATOM 0 H TYR A 20 5.756 -8.609 8.547 1.00 0.00 H new ATOM 0 HA TYR A 20 3.418 -7.250 7.472 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.609 -8.739 9.612 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.307 -7.331 10.386 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.599 -7.535 7.782 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.631 -6.491 11.820 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.668 -6.578 8.112 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.367 -5.535 12.151 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.008 -5.936 11.068 1.00 0.00 H new ATOM 293 N ARG A 21 4.344 -4.965 7.316 1.00 0.00 N ATOM 294 CA ARG A 21 4.662 -3.510 7.295 1.00 0.00 C ATOM 295 C ARG A 21 3.461 -2.821 6.642 1.00 0.00 C ATOM 296 O ARG A 21 3.475 -2.555 5.459 1.00 0.00 O ATOM 297 CB ARG A 21 5.927 -3.259 6.470 1.00 0.00 C ATOM 298 CG ARG A 21 7.134 -3.872 7.183 1.00 0.00 C ATOM 299 CD ARG A 21 8.181 -2.786 7.442 1.00 0.00 C ATOM 300 NE ARG A 21 9.225 -2.835 6.379 1.00 0.00 N ATOM 301 CZ ARG A 21 10.160 -1.925 6.341 1.00 0.00 C ATOM 302 NH1 ARG A 21 9.902 -0.744 5.851 1.00 0.00 N ATOM 303 NH2 ARG A 21 11.353 -2.196 6.797 1.00 0.00 N ATOM 0 H ARG A 21 3.888 -5.307 6.470 1.00 0.00 H new ATOM 0 HA ARG A 21 4.843 -3.127 8.299 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.818 -3.695 5.477 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.078 -2.188 6.333 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.822 -4.323 8.125 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.563 -4.668 6.575 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.706 -1.805 7.455 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.637 -2.932 8.421 1.00 0.00 H new ATOM 0 HE ARG A 21 9.209 -3.579 5.682 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.969 -0.531 5.497 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.633 -0.033 5.822 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.554 -3.119 7.183 1.00 0.00 H new ATOM 0 HH22 ARG A 21 12.084 -1.485 6.767 1.00 0.00 H new ATOM 317 N PRO A 22 2.437 -2.616 7.440 1.00 0.00 N ATOM 318 CA PRO A 22 1.148 -2.036 6.988 1.00 0.00 C ATOM 319 C PRO A 22 1.232 -0.574 6.570 1.00 0.00 C ATOM 320 O PRO A 22 1.927 0.229 7.160 1.00 0.00 O ATOM 321 CB PRO A 22 0.234 -2.199 8.208 1.00 0.00 C ATOM 322 CG PRO A 22 1.158 -2.367 9.431 1.00 0.00 C ATOM 323 CD PRO A 22 2.487 -2.916 8.887 1.00 0.00 C ATOM 0 HA PRO A 22 0.792 -2.540 6.089 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.412 -1.329 8.327 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.417 -3.066 8.092 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.308 -1.415 9.940 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.722 -3.052 10.158 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.341 -2.436 9.364 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.580 -3.987 9.069 1.00 0.00 H new ATOM 331 N LEU A 23 0.483 -0.228 5.551 1.00 0.00 N ATOM 332 CA LEU A 23 0.457 1.175 5.075 1.00 0.00 C ATOM 333 C LEU A 23 -0.988 1.680 5.144 1.00 0.00 C ATOM 334 O LEU A 23 -1.890 1.093 4.577 1.00 0.00 O ATOM 335 CB LEU A 23 0.971 1.232 3.637 1.00 0.00 C ATOM 336 CG LEU A 23 2.424 0.754 3.610 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.556 -0.437 2.666 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.324 1.885 3.120 1.00 0.00 C ATOM 0 H LEU A 23 -0.114 -0.870 5.029 1.00 0.00 H new ATOM 0 HA LEU A 23 1.095 1.803 5.697 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.356 0.605 2.992 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.902 2.249 3.252 1.00 0.00 H new ATOM 0 HG LEU A 23 2.722 0.457 4.615 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.592 -0.775 2.649 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.915 -1.248 3.012 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.255 -0.140 1.661 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.359 1.544 3.101 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.021 2.182 2.116 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.235 2.738 3.793 1.00 0.00 H new ATOM 350 N CYS A 24 -1.216 2.751 5.855 1.00 0.00 N ATOM 351 CA CYS A 24 -2.602 3.289 5.984 1.00 0.00 C ATOM 352 C CYS A 24 -2.952 4.100 4.735 1.00 0.00 C ATOM 353 O CYS A 24 -2.158 4.867 4.249 1.00 0.00 O ATOM 354 CB CYS A 24 -2.669 4.191 7.230 1.00 0.00 C ATOM 355 SG CYS A 24 -4.067 5.344 7.127 1.00 0.00 S ATOM 0 H CYS A 24 -0.500 3.279 6.354 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.314 2.470 6.086 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.767 3.575 8.124 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.739 4.750 7.328 1.00 0.00 H new ATOM 360 N GLY A 25 -4.148 3.951 4.239 1.00 0.00 N ATOM 361 CA GLY A 25 -4.579 4.730 3.042 1.00 0.00 C ATOM 362 C GLY A 25 -4.797 6.186 3.464 1.00 0.00 C ATOM 363 O GLY A 25 -4.609 6.527 4.614 1.00 0.00 O ATOM 0 H GLY A 25 -4.853 3.317 4.615 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.823 4.671 2.259 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.498 4.313 2.629 1.00 0.00 H new ATOM 367 N SER A 26 -5.227 7.048 2.580 1.00 0.00 N ATOM 368 CA SER A 26 -5.476 8.449 3.025 1.00 0.00 C ATOM 369 C SER A 26 -6.924 8.549 3.506 1.00 0.00 C ATOM 370 O SER A 26 -7.453 9.623 3.715 1.00 0.00 O ATOM 371 CB SER A 26 -5.246 9.420 1.871 1.00 0.00 C ATOM 372 OG SER A 26 -5.705 10.713 2.248 1.00 0.00 O ATOM 0 H SER A 26 -5.412 6.851 1.597 1.00 0.00 H new ATOM 0 HA SER A 26 -4.790 8.708 3.832 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.187 9.457 1.617 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.775 9.078 0.982 1.00 0.00 H new ATOM 0 HG SER A 26 -6.624 10.649 2.583 1.00 0.00 H new ATOM 378 N ASP A 27 -7.569 7.423 3.685 1.00 0.00 N ATOM 379 CA ASP A 27 -8.983 7.428 4.154 1.00 0.00 C ATOM 380 C ASP A 27 -9.096 6.612 5.447 1.00 0.00 C ATOM 381 O ASP A 27 -10.178 6.397 5.955 1.00 0.00 O ATOM 382 CB ASP A 27 -9.875 6.802 3.080 1.00 0.00 C ATOM 383 CG ASP A 27 -9.428 5.363 2.822 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.564 5.173 1.980 1.00 0.00 O ATOM 385 OD2 ASP A 27 -9.954 4.473 3.470 1.00 0.00 O ATOM 0 H ASP A 27 -7.172 6.497 3.525 1.00 0.00 H new ATOM 0 HA ASP A 27 -9.300 8.454 4.342 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.916 6.819 3.402 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.817 7.383 2.160 1.00 0.00 H new ATOM 390 N ASN A 28 -7.982 6.165 5.977 1.00 0.00 N ATOM 391 CA ASN A 28 -7.994 5.367 7.243 1.00 0.00 C ATOM 392 C ASN A 28 -8.204 3.878 6.938 1.00 0.00 C ATOM 393 O ASN A 28 -8.837 3.168 7.693 1.00 0.00 O ATOM 394 CB ASN A 28 -9.108 5.860 8.171 1.00 0.00 C ATOM 395 CG ASN A 28 -8.845 5.361 9.592 1.00 0.00 C ATOM 396 OD1 ASN A 28 -7.711 5.282 10.020 1.00 0.00 O ATOM 397 ND2 ASN A 28 -9.853 5.016 10.345 1.00 0.00 N ATOM 0 H ASN A 28 -7.055 6.321 5.581 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.031 5.497 7.737 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.151 6.949 8.159 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.075 5.499 7.820 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.689 4.680 11.294 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.805 5.083 9.985 1.00 0.00 H new ATOM 404 N LYS A 29 -7.667 3.393 5.850 1.00 0.00 N ATOM 405 CA LYS A 29 -7.825 1.946 5.519 1.00 0.00 C ATOM 406 C LYS A 29 -6.468 1.251 5.669 1.00 0.00 C ATOM 407 O LYS A 29 -5.573 1.439 4.870 1.00 0.00 O ATOM 408 CB LYS A 29 -8.320 1.794 4.081 1.00 0.00 C ATOM 409 CG LYS A 29 -9.454 0.766 4.036 1.00 0.00 C ATOM 410 CD LYS A 29 -8.977 -0.552 4.648 1.00 0.00 C ATOM 411 CE LYS A 29 -10.110 -1.175 5.467 1.00 0.00 C ATOM 412 NZ LYS A 29 -10.534 -2.456 4.831 1.00 0.00 N ATOM 0 H LYS A 29 -7.126 3.936 5.177 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.551 1.493 6.194 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.670 2.754 3.703 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.501 1.476 3.435 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.319 1.140 4.583 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.773 0.606 3.006 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.663 -1.238 3.861 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.109 -0.377 5.283 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.778 -1.356 6.489 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.954 -0.487 5.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.304 -2.881 5.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.867 -2.270 3.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.727 -3.112 4.799 1.00 0.00 H new ATOM 426 N THR A 30 -6.301 0.462 6.694 1.00 0.00 N ATOM 427 CA THR A 30 -4.991 -0.223 6.902 1.00 0.00 C ATOM 428 C THR A 30 -4.835 -1.398 5.937 1.00 0.00 C ATOM 429 O THR A 30 -5.703 -2.240 5.818 1.00 0.00 O ATOM 430 CB THR A 30 -4.907 -0.766 8.334 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.756 0.313 9.242 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.706 -1.719 8.454 1.00 0.00 C ATOM 0 H THR A 30 -7.013 0.261 7.396 1.00 0.00 H new ATOM 0 HA THR A 30 -4.200 0.506 6.723 1.00 0.00 H new ATOM 0 HB THR A 30 -5.822 -1.310 8.571 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.403 0.220 9.972 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.647 -2.104 9.472 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.829 -2.549 7.758 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.789 -1.180 8.217 1.00 0.00 H new ATOM 440 N TYR A 31 -3.711 -1.484 5.287 1.00 0.00 N ATOM 441 CA TYR A 31 -3.459 -2.628 4.373 1.00 0.00 C ATOM 442 C TYR A 31 -2.299 -3.425 4.961 1.00 0.00 C ATOM 443 O TYR A 31 -1.385 -2.852 5.525 1.00 0.00 O ATOM 444 CB TYR A 31 -3.094 -2.115 2.983 1.00 0.00 C ATOM 445 CG TYR A 31 -4.357 -1.786 2.226 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.989 -0.551 2.414 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.896 -2.720 1.332 1.00 0.00 C ATOM 448 CE1 TYR A 31 -6.162 -0.250 1.707 1.00 0.00 C ATOM 449 CE2 TYR A 31 -6.066 -2.419 0.627 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.699 -1.185 0.813 1.00 0.00 C ATOM 451 OH TYR A 31 -7.852 -0.890 0.116 1.00 0.00 O ATOM 0 H TYR A 31 -2.951 -0.806 5.350 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.347 -3.252 4.277 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.463 -1.230 3.063 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.519 -2.868 2.444 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.573 0.169 3.103 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.408 -3.673 1.187 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.651 0.702 1.852 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.481 -3.140 -0.062 1.00 0.00 H new ATOM 0 HH TYR A 31 -8.088 -1.646 -0.461 1.00 0.00 H new ATOM 461 N GLY A 32 -2.333 -4.733 4.866 1.00 0.00 N ATOM 462 CA GLY A 32 -1.232 -5.548 5.458 1.00 0.00 C ATOM 463 C GLY A 32 0.102 -4.848 5.233 1.00 0.00 C ATOM 464 O GLY A 32 0.883 -4.683 6.149 1.00 0.00 O ATOM 0 H GLY A 32 -3.072 -5.266 4.407 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.404 -5.689 6.525 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.215 -6.539 5.004 1.00 0.00 H new ATOM 468 N ASN A 33 0.370 -4.411 4.034 1.00 0.00 N ATOM 469 CA ASN A 33 1.649 -3.701 3.799 1.00 0.00 C ATOM 470 C ASN A 33 1.673 -3.065 2.411 1.00 0.00 C ATOM 471 O ASN A 33 0.678 -2.575 1.920 1.00 0.00 O ATOM 472 CB ASN A 33 2.815 -4.670 3.949 1.00 0.00 C ATOM 473 CG ASN A 33 2.795 -5.672 2.801 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.939 -5.616 1.941 1.00 0.00 O ATOM 475 ND2 ASN A 33 3.708 -6.594 2.752 1.00 0.00 N ATOM 0 H ASN A 33 -0.235 -4.515 3.219 1.00 0.00 H new ATOM 0 HA ASN A 33 1.742 -2.907 4.540 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.758 -4.123 3.952 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.747 -5.193 4.903 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.707 -7.273 1.991 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.426 -6.640 3.475 1.00 0.00 H new ATOM 482 N LYS A 34 2.825 -3.021 1.805 1.00 0.00 N ATOM 483 CA LYS A 34 2.965 -2.368 0.482 1.00 0.00 C ATOM 484 C LYS A 34 2.235 -3.143 -0.632 1.00 0.00 C ATOM 485 O LYS A 34 1.622 -2.546 -1.490 1.00 0.00 O ATOM 486 CB LYS A 34 4.469 -2.218 0.194 1.00 0.00 C ATOM 487 CG LYS A 34 4.916 -3.077 -0.994 1.00 0.00 C ATOM 488 CD LYS A 34 6.347 -2.686 -1.375 1.00 0.00 C ATOM 489 CE LYS A 34 6.594 -2.995 -2.850 1.00 0.00 C ATOM 490 NZ LYS A 34 6.554 -1.728 -3.634 1.00 0.00 N ATOM 0 H LYS A 34 3.687 -3.417 2.179 1.00 0.00 H new ATOM 0 HA LYS A 34 2.490 -1.387 0.502 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.696 -1.172 -0.010 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.037 -2.501 1.080 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.870 -4.134 -0.733 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.246 -2.928 -1.841 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.506 -1.625 -1.185 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.059 -3.231 -0.756 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.561 -3.482 -2.974 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.838 -3.688 -3.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.722 -1.936 -4.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.621 -1.281 -3.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.291 -1.081 -3.287 1.00 0.00 H new ATOM 504 N CYS A 35 2.300 -4.447 -0.656 1.00 0.00 N ATOM 505 CA CYS A 35 1.604 -5.184 -1.746 1.00 0.00 C ATOM 506 C CYS A 35 0.088 -5.094 -1.559 1.00 0.00 C ATOM 507 O CYS A 35 -0.643 -4.869 -2.500 1.00 0.00 O ATOM 508 CB CYS A 35 2.028 -6.656 -1.749 1.00 0.00 C ATOM 509 SG CYS A 35 1.531 -7.413 -3.320 1.00 0.00 S ATOM 0 H CYS A 35 2.797 -5.025 0.021 1.00 0.00 H new ATOM 0 HA CYS A 35 1.879 -4.730 -2.698 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.107 -6.737 -1.617 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.565 -7.183 -0.915 1.00 0.00 H new ATOM 514 N ASN A 36 -0.393 -5.269 -0.359 1.00 0.00 N ATOM 515 CA ASN A 36 -1.866 -5.193 -0.131 1.00 0.00 C ATOM 516 C ASN A 36 -2.329 -3.738 -0.268 1.00 0.00 C ATOM 517 O ASN A 36 -3.448 -3.462 -0.657 1.00 0.00 O ATOM 518 CB ASN A 36 -2.189 -5.717 1.269 1.00 0.00 C ATOM 519 CG ASN A 36 -1.852 -7.207 1.323 1.00 0.00 C ATOM 520 OD1 ASN A 36 -2.725 -8.047 1.225 1.00 0.00 O ATOM 521 ND2 ASN A 36 -0.610 -7.571 1.475 1.00 0.00 N ATOM 0 H ASN A 36 0.167 -5.461 0.472 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.386 -5.803 -0.870 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.615 -5.172 2.018 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.243 -5.559 1.498 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -0.370 -8.562 1.512 1.00 0.00 H new ATOM 0 HD22 ASN A 36 0.122 -6.865 1.557 1.00 0.00 H new ATOM 528 N PHE A 37 -1.468 -2.811 0.045 1.00 0.00 N ATOM 529 CA PHE A 37 -1.828 -1.364 -0.060 1.00 0.00 C ATOM 530 C PHE A 37 -1.741 -0.915 -1.487 1.00 0.00 C ATOM 531 O PHE A 37 -2.406 0.001 -1.930 1.00 0.00 O ATOM 532 CB PHE A 37 -0.827 -0.550 0.740 1.00 0.00 C ATOM 533 CG PHE A 37 -1.335 0.851 0.856 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.381 1.185 1.709 1.00 0.00 C ATOM 535 CD2 PHE A 37 -0.747 1.817 0.047 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.840 2.505 1.755 1.00 0.00 C ATOM 537 CE2 PHE A 37 -1.193 3.130 0.084 1.00 0.00 C ATOM 538 CZ PHE A 37 -2.241 3.484 0.937 1.00 0.00 C ATOM 0 H PHE A 37 -0.519 -2.993 0.373 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.842 -1.224 0.316 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.690 -0.986 1.730 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.146 -0.560 0.250 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.836 0.429 2.332 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.062 1.543 -0.614 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.651 2.774 2.415 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.731 3.877 -0.545 1.00 0.00 H new ATOM 0 HZ PHE A 37 -2.591 4.505 0.970 1.00 0.00 H new ATOM 548 N CYS A 38 -0.888 -1.540 -2.188 1.00 0.00 N ATOM 549 CA CYS A 38 -0.678 -1.155 -3.605 1.00 0.00 C ATOM 550 C CYS A 38 -1.841 -1.649 -4.466 1.00 0.00 C ATOM 551 O CYS A 38 -2.472 -0.874 -5.144 1.00 0.00 O ATOM 552 CB CYS A 38 0.631 -1.742 -4.125 1.00 0.00 C ATOM 553 SG CYS A 38 1.929 -0.485 -4.035 1.00 0.00 S ATOM 0 H CYS A 38 -0.311 -2.312 -1.855 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.628 -0.068 -3.663 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.912 -2.614 -3.534 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.508 -2.080 -5.154 1.00 0.00 H new ATOM 558 N ASN A 39 -2.129 -2.929 -4.456 1.00 0.00 N ATOM 559 CA ASN A 39 -3.262 -3.443 -5.298 1.00 0.00 C ATOM 560 C ASN A 39 -4.415 -2.442 -5.237 1.00 0.00 C ATOM 561 O ASN A 39 -5.154 -2.268 -6.184 1.00 0.00 O ATOM 562 CB ASN A 39 -3.765 -4.809 -4.798 1.00 0.00 C ATOM 563 CG ASN A 39 -2.862 -5.363 -3.704 1.00 0.00 C ATOM 564 OD1 ASN A 39 -2.945 -4.933 -2.575 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.003 -6.303 -3.989 1.00 0.00 N ATOM 0 H ASN A 39 -1.636 -3.635 -3.909 1.00 0.00 H new ATOM 0 HA ASN A 39 -2.901 -3.564 -6.319 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -4.781 -4.708 -4.417 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -3.805 -5.512 -5.630 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.398 -6.679 -3.259 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.937 -6.662 -4.942 1.00 0.00 H new ATOM 572 N ALA A 40 -4.555 -1.768 -4.129 1.00 0.00 N ATOM 573 CA ALA A 40 -5.639 -0.760 -4.002 1.00 0.00 C ATOM 574 C ALA A 40 -5.236 0.480 -4.798 1.00 0.00 C ATOM 575 O ALA A 40 -5.986 0.990 -5.607 1.00 0.00 O ATOM 576 CB ALA A 40 -5.819 -0.393 -2.526 1.00 0.00 C ATOM 0 H ALA A 40 -3.963 -1.874 -3.305 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.578 -1.160 -4.385 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.614 0.347 -2.429 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.083 -1.286 -1.959 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.889 0.022 -2.138 1.00 0.00 H new ATOM 582 N VAL A 41 -4.042 0.955 -4.579 1.00 0.00 N ATOM 583 CA VAL A 41 -3.553 2.150 -5.318 1.00 0.00 C ATOM 584 C VAL A 41 -3.745 1.939 -6.822 1.00 0.00 C ATOM 585 O VAL A 41 -4.359 2.734 -7.504 1.00 0.00 O ATOM 586 CB VAL A 41 -2.060 2.323 -5.039 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.510 3.451 -5.913 1.00 0.00 C ATOM 588 CG2 VAL A 41 -1.848 2.650 -3.558 1.00 0.00 C ATOM 0 H VAL A 41 -3.378 0.561 -3.912 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.109 3.030 -4.996 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.532 1.399 -5.274 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.445 3.577 -5.717 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.658 3.202 -6.964 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.034 4.379 -5.682 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.783 2.773 -3.361 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.372 3.573 -3.311 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.238 1.837 -2.946 1.00 0.00 H new ATOM 598 N VAL A 42 -3.198 0.874 -7.335 1.00 0.00 N ATOM 599 CA VAL A 42 -3.298 0.576 -8.779 1.00 0.00 C ATOM 600 C VAL A 42 -4.757 0.329 -9.184 1.00 0.00 C ATOM 601 O VAL A 42 -5.147 0.604 -10.301 1.00 0.00 O ATOM 602 CB VAL A 42 -2.460 -0.670 -9.057 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.808 -1.767 -8.046 1.00 0.00 C ATOM 604 CG2 VAL A 42 -2.748 -1.168 -10.462 1.00 0.00 C ATOM 0 H VAL A 42 -2.674 0.184 -6.796 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.932 1.423 -9.359 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.403 -0.420 -8.966 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.207 -2.653 -8.249 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.600 -1.411 -7.037 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.865 -2.018 -8.131 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.151 -2.057 -10.662 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.806 -1.414 -10.551 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.494 -0.391 -11.183 1.00 0.00 H new ATOM 614 N GLU A 43 -5.573 -0.179 -8.298 1.00 0.00 N ATOM 615 CA GLU A 43 -6.994 -0.424 -8.667 1.00 0.00 C ATOM 616 C GLU A 43 -7.831 0.804 -8.307 1.00 0.00 C ATOM 617 O GLU A 43 -9.043 0.789 -8.391 1.00 0.00 O ATOM 618 CB GLU A 43 -7.534 -1.647 -7.917 1.00 0.00 C ATOM 619 CG GLU A 43 -8.416 -2.465 -8.860 1.00 0.00 C ATOM 620 CD GLU A 43 -8.150 -3.957 -8.651 1.00 0.00 C ATOM 621 OE1 GLU A 43 -7.075 -4.287 -8.175 1.00 0.00 O ATOM 622 OE2 GLU A 43 -9.024 -4.745 -8.972 1.00 0.00 O ATOM 0 H GLU A 43 -5.318 -0.432 -7.343 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.055 -0.611 -9.739 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.709 -2.257 -7.550 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.108 -1.330 -7.046 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.467 -2.244 -8.674 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.211 -2.191 -9.895 1.00 0.00 H new ATOM 629 N SER A 44 -7.194 1.868 -7.897 1.00 0.00 N ATOM 630 CA SER A 44 -7.957 3.092 -7.522 1.00 0.00 C ATOM 631 C SER A 44 -7.421 4.301 -8.295 1.00 0.00 C ATOM 632 O SER A 44 -7.875 5.413 -8.114 1.00 0.00 O ATOM 633 CB SER A 44 -7.803 3.341 -6.021 1.00 0.00 C ATOM 634 OG SER A 44 -6.515 3.885 -5.766 1.00 0.00 O ATOM 0 H SER A 44 -6.181 1.942 -7.806 1.00 0.00 H new ATOM 0 HA SER A 44 -9.009 2.949 -7.768 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.576 4.027 -5.673 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.933 2.409 -5.471 1.00 0.00 H new ATOM 0 HG SER A 44 -5.845 3.402 -6.294 1.00 0.00 H new ATOM 640 N ASN A 45 -6.459 4.099 -9.152 1.00 0.00 N ATOM 641 CA ASN A 45 -5.903 5.245 -9.924 1.00 0.00 C ATOM 642 C ASN A 45 -5.046 6.110 -8.996 1.00 0.00 C ATOM 643 O ASN A 45 -4.596 7.177 -9.365 1.00 0.00 O ATOM 644 CB ASN A 45 -7.051 6.086 -10.492 1.00 0.00 C ATOM 645 CG ASN A 45 -6.664 6.615 -11.876 1.00 0.00 C ATOM 646 OD1 ASN A 45 -5.528 6.494 -12.289 1.00 0.00 O ATOM 647 ND2 ASN A 45 -7.568 7.202 -12.612 1.00 0.00 N ATOM 0 H ASN A 45 -6.035 3.193 -9.351 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.291 4.870 -10.744 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.957 5.483 -10.562 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.272 6.917 -9.823 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -7.321 7.560 -13.535 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.522 7.303 -12.264 1.00 0.00 H new ATOM 654 N GLY A 46 -4.815 5.657 -7.793 1.00 0.00 N ATOM 655 CA GLY A 46 -3.985 6.449 -6.839 1.00 0.00 C ATOM 656 C GLY A 46 -4.880 7.380 -6.020 1.00 0.00 C ATOM 657 O GLY A 46 -4.408 8.264 -5.335 1.00 0.00 O ATOM 0 H GLY A 46 -5.166 4.771 -7.429 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.439 5.779 -6.175 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.243 7.031 -7.385 1.00 0.00 H new ATOM 661 N THR A 47 -6.169 7.181 -6.070 1.00 0.00 N ATOM 662 CA THR A 47 -7.083 8.053 -5.278 1.00 0.00 C ATOM 663 C THR A 47 -7.090 7.576 -3.821 1.00 0.00 C ATOM 664 O THR A 47 -7.665 8.202 -2.953 1.00 0.00 O ATOM 665 CB THR A 47 -8.499 7.976 -5.854 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.371 8.776 -5.069 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.987 6.526 -5.841 1.00 0.00 C ATOM 0 H THR A 47 -6.627 6.456 -6.622 1.00 0.00 H new ATOM 0 HA THR A 47 -6.737 9.086 -5.325 1.00 0.00 H new ATOM 0 HB THR A 47 -8.490 8.342 -6.881 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.072 8.767 -4.136 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.995 6.478 -6.252 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.319 5.912 -6.445 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.995 6.154 -4.817 1.00 0.00 H new ATOM 675 N LEU A 48 -6.444 6.473 -3.550 1.00 0.00 N ATOM 676 CA LEU A 48 -6.393 5.945 -2.160 1.00 0.00 C ATOM 677 C LEU A 48 -5.303 6.693 -1.394 1.00 0.00 C ATOM 678 O LEU A 48 -5.558 7.396 -0.436 1.00 0.00 O ATOM 679 CB LEU A 48 -6.070 4.439 -2.227 1.00 0.00 C ATOM 680 CG LEU A 48 -5.303 3.989 -0.979 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.118 4.329 0.264 1.00 0.00 C ATOM 682 CD2 LEU A 48 -5.073 2.476 -1.039 1.00 0.00 C ATOM 0 H LEU A 48 -5.946 5.912 -4.241 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.345 6.087 -1.649 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.994 3.868 -2.316 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.478 4.229 -3.118 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.342 4.501 -0.937 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.575 4.010 1.154 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.284 5.405 0.307 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.078 3.815 0.221 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.527 2.155 -0.151 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.034 1.963 -1.079 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.494 2.231 -1.929 1.00 0.00 H new ATOM 694 N THR A 49 -4.094 6.526 -1.822 1.00 0.00 N ATOM 695 CA THR A 49 -2.944 7.186 -1.170 1.00 0.00 C ATOM 696 C THR A 49 -2.911 6.763 0.288 1.00 0.00 C ATOM 697 O THR A 49 -3.823 6.136 0.770 1.00 0.00 O ATOM 698 CB THR A 49 -3.084 8.700 -1.294 1.00 0.00 C ATOM 699 OG1 THR A 49 -4.072 9.169 -0.392 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.486 9.061 -2.724 1.00 0.00 C ATOM 0 H THR A 49 -3.848 5.942 -2.621 1.00 0.00 H new ATOM 0 HA THR A 49 -2.011 6.892 -1.651 1.00 0.00 H new ATOM 0 HB THR A 49 -2.129 9.168 -1.054 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.948 8.817 -0.654 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.586 10.143 -2.812 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.721 8.710 -3.417 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.438 8.588 -2.965 1.00 0.00 H new ATOM 708 N LEU A 50 -1.858 7.047 0.984 1.00 0.00 N ATOM 709 CA LEU A 50 -1.773 6.616 2.388 1.00 0.00 C ATOM 710 C LEU A 50 -1.634 7.833 3.305 1.00 0.00 C ATOM 711 O LEU A 50 -1.192 8.890 2.902 1.00 0.00 O ATOM 712 CB LEU A 50 -0.570 5.670 2.479 1.00 0.00 C ATOM 713 CG LEU A 50 0.314 5.974 3.680 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.898 4.665 4.161 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.442 6.921 3.259 1.00 0.00 C ATOM 0 H LEU A 50 -1.049 7.562 0.636 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.674 6.097 2.714 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -0.924 4.641 2.542 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.021 5.748 1.566 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.262 6.450 4.473 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.539 4.848 5.024 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.091 3.989 4.445 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.486 4.213 3.362 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.075 7.138 4.120 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.040 6.450 2.479 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.015 7.849 2.879 1.00 0.00 H new ATOM 727 N SER A 51 -2.017 7.673 4.541 1.00 0.00 N ATOM 728 CA SER A 51 -1.935 8.755 5.504 1.00 0.00 C ATOM 729 C SER A 51 -0.579 8.682 6.207 1.00 0.00 C ATOM 730 O SER A 51 0.191 9.621 6.220 1.00 0.00 O ATOM 731 CB SER A 51 -3.038 8.555 6.540 1.00 0.00 C ATOM 732 OG SER A 51 -2.617 7.654 7.522 1.00 0.00 O ATOM 0 H SER A 51 -2.392 6.801 4.915 1.00 0.00 H new ATOM 0 HA SER A 51 -2.047 9.720 5.009 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.295 9.510 6.998 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.940 8.181 6.055 1.00 0.00 H new ATOM 0 HG SER A 51 -3.356 7.053 7.753 1.00 0.00 H new ATOM 738 N HIS A 52 -0.300 7.554 6.794 1.00 0.00 N ATOM 739 CA HIS A 52 0.984 7.353 7.516 1.00 0.00 C ATOM 740 C HIS A 52 1.497 5.939 7.218 1.00 0.00 C ATOM 741 O HIS A 52 0.739 5.065 6.852 1.00 0.00 O ATOM 742 CB HIS A 52 0.728 7.482 9.022 1.00 0.00 C ATOM 743 CG HIS A 52 -0.057 6.283 9.482 1.00 0.00 C ATOM 744 ND1 HIS A 52 -1.342 5.875 9.227 1.00 0.00 N flip ATOM 745 CD2 HIS A 52 0.501 5.291 10.272 1.00 0.00 C flip ATOM 746 CE1 HIS A 52 -1.577 4.655 9.841 1.00 0.00 C flip ATOM 747 NE2 HIS A 52 -0.439 4.346 10.453 1.00 0.00 N flip ATOM 0 H HIS A 52 -0.922 6.746 6.803 1.00 0.00 H new ATOM 0 HA HIS A 52 1.718 8.094 7.197 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.673 7.545 9.562 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.178 8.398 9.235 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -2.022 6.392 8.669 1.00 0.00 H new ATOM 0 HD2 HIS A 52 1.505 5.279 10.669 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -2.490 4.079 9.825 1.00 0.00 H new ATOM 755 N PHE A 53 2.768 5.695 7.386 1.00 0.00 N ATOM 756 CA PHE A 53 3.287 4.323 7.126 1.00 0.00 C ATOM 757 C PHE A 53 3.003 3.448 8.348 1.00 0.00 C ATOM 758 O PHE A 53 3.541 3.660 9.416 1.00 0.00 O ATOM 759 CB PHE A 53 4.791 4.374 6.873 1.00 0.00 C ATOM 760 CG PHE A 53 5.047 4.999 5.525 1.00 0.00 C ATOM 761 CD1 PHE A 53 4.743 6.348 5.312 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.584 4.230 4.486 1.00 0.00 C ATOM 763 CE1 PHE A 53 4.977 6.930 4.063 1.00 0.00 C ATOM 764 CE2 PHE A 53 5.819 4.812 3.234 1.00 0.00 C ATOM 765 CZ PHE A 53 5.515 6.162 3.022 1.00 0.00 C ATOM 0 H PHE A 53 3.463 6.378 7.689 1.00 0.00 H new ATOM 0 HA PHE A 53 2.795 3.907 6.247 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.284 4.952 7.655 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.212 3.369 6.907 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.327 6.940 6.114 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.817 3.188 4.650 1.00 0.00 H new ATOM 0 HE1 PHE A 53 4.743 7.972 3.900 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.235 4.220 2.432 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.695 6.611 2.057 1.00 0.00 H new ATOM 775 N GLY A 54 2.151 2.474 8.200 1.00 0.00 N ATOM 776 CA GLY A 54 1.810 1.595 9.337 1.00 0.00 C ATOM 777 C GLY A 54 0.323 1.263 9.271 1.00 0.00 C ATOM 778 O GLY A 54 -0.373 1.642 8.350 1.00 0.00 O ATOM 0 H GLY A 54 1.674 2.252 7.326 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.403 0.681 9.299 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.045 2.089 10.280 1.00 0.00 H new ATOM 782 N LYS A 55 -0.159 0.566 10.244 1.00 0.00 N ATOM 783 CA LYS A 55 -1.608 0.196 10.265 1.00 0.00 C ATOM 784 C LYS A 55 -2.434 1.365 10.817 1.00 0.00 C ATOM 785 O LYS A 55 -2.378 1.678 11.990 1.00 0.00 O ATOM 786 CB LYS A 55 -1.855 -1.042 11.148 1.00 0.00 C ATOM 787 CG LYS A 55 -0.646 -1.327 12.046 1.00 0.00 C ATOM 788 CD LYS A 55 -1.037 -2.341 13.123 1.00 0.00 C ATOM 789 CE LYS A 55 -1.472 -3.649 12.459 1.00 0.00 C ATOM 790 NZ LYS A 55 -1.613 -4.711 13.494 1.00 0.00 N ATOM 0 H LYS A 55 0.384 0.228 11.039 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.908 -0.033 9.243 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.740 -0.883 11.764 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.056 -1.908 10.518 1.00 0.00 H new ATOM 0 HG2 LYS A 55 0.180 -1.715 11.450 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.299 -0.404 12.510 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -0.194 -2.522 13.790 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -1.848 -1.944 13.734 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -2.419 -3.507 11.938 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.739 -3.951 11.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -1.909 -5.600 13.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -0.700 -4.853 13.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -2.328 -4.423 14.192 1.00 0.00 H new ATOM 804 N CYS A 56 -3.207 2.006 9.980 1.00 0.00 N ATOM 805 CA CYS A 56 -4.046 3.145 10.456 1.00 0.00 C ATOM 806 C CYS A 56 -4.816 2.723 11.710 1.00 0.00 C ATOM 807 O CYS A 56 -5.472 1.696 11.662 1.00 0.00 O ATOM 808 CB CYS A 56 -5.041 3.539 9.359 1.00 0.00 C ATOM 809 SG CYS A 56 -4.867 5.303 8.984 1.00 0.00 S ATOM 810 OXT CYS A 56 -4.734 3.434 12.699 1.00 0.00 O ATOM 0 H CYS A 56 -3.294 1.790 8.987 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.405 3.995 10.690 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -4.861 2.947 8.462 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -6.059 3.325 9.684 1.00 0.00 H new