USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=15 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 -134:sc= 0.635! USER MOD Set 1.2: A 52 HIS :FLIP no HE2:sc= -13.2! C(o=-16!,f=-13!) USER MOD Set 2.1: A 44 SER OG : rot 16:sc= 1.78 USER MOD Set 2.2: A 47 THR OG1 : rot -23:sc= 0.736 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -47:sc= 0.196 USER MOD Single : A 11 TYR OH : rot 57:sc= -2.65! USER MOD Single : A 13 LYS NZ :NH3+ -160:sc= -0.0115 (180deg=-0.155) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0732 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -40:sc= 0.0761 USER MOD Single : A 28 ASN : amide:sc= -2.54! C(o=-2.5!,f=-3!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 160:sc= -2.81! USER MOD Single : A 31 TYR OH : rot 30:sc= -0.731 USER MOD Single : A 33 ASN : amide:sc= -8.08! C(o=-8.1!,f=-18!) USER MOD Single : A 34 LYS NZ :NH3+ -148:sc= -0.0926 (180deg=-0.446) USER MOD Single : A 36 ASN : amide:sc= -8.57! C(o=-8.6!,f=-20!) USER MOD Single : A 39 ASN : amide:sc= -2.78! C(o=-2.8!,f=-9.9!) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 THR OG1 : rot 64:sc= -0.785! USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 4.990 8.149 0.016 1.00 0.00 N ATOM 59 CA SER A 5 4.001 7.323 -0.731 1.00 0.00 C ATOM 60 C SER A 5 4.617 5.963 -1.062 1.00 0.00 C ATOM 61 O SER A 5 5.675 5.613 -0.575 1.00 0.00 O ATOM 62 CB SER A 5 3.622 8.037 -2.029 1.00 0.00 C ATOM 63 OG SER A 5 2.228 7.880 -2.260 1.00 0.00 O ATOM 0 HA SER A 5 3.111 7.179 -0.118 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.875 9.095 -1.963 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.190 7.625 -2.864 1.00 0.00 H new ATOM 0 HG SER A 5 1.980 8.338 -3.090 1.00 0.00 H new ATOM 69 N VAL A 6 3.965 5.194 -1.889 1.00 0.00 N ATOM 70 CA VAL A 6 4.513 3.860 -2.254 1.00 0.00 C ATOM 71 C VAL A 6 4.568 3.733 -3.777 1.00 0.00 C ATOM 72 O VAL A 6 3.811 4.361 -4.490 1.00 0.00 O ATOM 73 CB VAL A 6 3.611 2.761 -1.686 1.00 0.00 C ATOM 74 CG1 VAL A 6 4.357 1.425 -1.715 1.00 0.00 C ATOM 75 CG2 VAL A 6 3.235 3.102 -0.244 1.00 0.00 C ATOM 0 H VAL A 6 3.076 5.433 -2.328 1.00 0.00 H new ATOM 0 HA VAL A 6 5.516 3.756 -1.841 1.00 0.00 H new ATOM 0 HB VAL A 6 2.706 2.687 -2.289 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.716 0.642 -1.311 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.625 1.180 -2.743 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.262 1.500 -1.112 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.593 2.319 0.159 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.139 3.177 0.360 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.704 4.054 -0.222 1.00 0.00 H new ATOM 85 N ASP A 7 5.458 2.926 -4.281 1.00 0.00 N ATOM 86 CA ASP A 7 5.558 2.759 -5.757 1.00 0.00 C ATOM 87 C ASP A 7 4.513 1.743 -6.218 1.00 0.00 C ATOM 88 O ASP A 7 4.125 0.859 -5.481 1.00 0.00 O ATOM 89 CB ASP A 7 6.955 2.256 -6.125 1.00 0.00 C ATOM 90 CG ASP A 7 7.156 2.369 -7.636 1.00 0.00 C ATOM 91 OD1 ASP A 7 7.477 3.454 -8.092 1.00 0.00 O ATOM 92 OD2 ASP A 7 6.985 1.369 -8.313 1.00 0.00 O ATOM 0 H ASP A 7 6.120 2.375 -3.735 1.00 0.00 H new ATOM 0 HA ASP A 7 5.381 3.717 -6.246 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.713 2.840 -5.602 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.075 1.220 -5.808 1.00 0.00 H new ATOM 97 N CYS A 8 4.049 1.862 -7.431 1.00 0.00 N ATOM 98 CA CYS A 8 3.027 0.903 -7.932 1.00 0.00 C ATOM 99 C CYS A 8 3.267 0.632 -9.421 1.00 0.00 C ATOM 100 O CYS A 8 2.339 0.533 -10.199 1.00 0.00 O ATOM 101 CB CYS A 8 1.635 1.503 -7.743 1.00 0.00 C ATOM 102 SG CYS A 8 1.111 1.251 -6.034 1.00 0.00 S ATOM 0 H CYS A 8 4.333 2.581 -8.096 1.00 0.00 H new ATOM 0 HA CYS A 8 3.101 -0.032 -7.376 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.649 2.567 -7.979 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.927 1.034 -8.426 1.00 0.00 H new ATOM 107 N SER A 9 4.503 0.519 -9.827 1.00 0.00 N ATOM 108 CA SER A 9 4.792 0.261 -11.268 1.00 0.00 C ATOM 109 C SER A 9 4.840 -1.247 -11.523 1.00 0.00 C ATOM 110 O SER A 9 5.291 -1.697 -12.556 1.00 0.00 O ATOM 111 CB SER A 9 6.136 0.885 -11.642 1.00 0.00 C ATOM 112 OG SER A 9 6.227 0.993 -13.056 1.00 0.00 O ATOM 0 H SER A 9 5.323 0.594 -9.225 1.00 0.00 H new ATOM 0 HA SER A 9 4.004 0.705 -11.877 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.233 1.869 -11.184 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.953 0.273 -11.259 1.00 0.00 H new ATOM 0 HG SER A 9 5.956 0.146 -13.467 1.00 0.00 H new ATOM 118 N GLU A 10 4.374 -2.027 -10.590 1.00 0.00 N ATOM 119 CA GLU A 10 4.385 -3.508 -10.774 1.00 0.00 C ATOM 120 C GLU A 10 3.159 -4.107 -10.081 1.00 0.00 C ATOM 121 O GLU A 10 3.200 -5.202 -9.559 1.00 0.00 O ATOM 122 CB GLU A 10 5.656 -4.099 -10.153 1.00 0.00 C ATOM 123 CG GLU A 10 6.833 -3.144 -10.365 1.00 0.00 C ATOM 124 CD GLU A 10 6.893 -2.143 -9.210 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.184 -2.344 -8.239 1.00 0.00 O ATOM 126 OE2 GLU A 10 7.651 -1.192 -9.316 1.00 0.00 O ATOM 0 H GLU A 10 3.984 -1.704 -9.704 1.00 0.00 H new ATOM 0 HA GLU A 10 4.363 -3.742 -11.838 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.504 -4.272 -9.088 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.876 -5.066 -10.605 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.765 -3.706 -10.422 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.721 -2.616 -11.312 1.00 0.00 H new ATOM 133 N TYR A 11 2.073 -3.388 -10.063 1.00 0.00 N ATOM 134 CA TYR A 11 0.849 -3.891 -9.401 1.00 0.00 C ATOM 135 C TYR A 11 -0.294 -3.935 -10.423 1.00 0.00 C ATOM 136 O TYR A 11 -0.190 -3.362 -11.490 1.00 0.00 O ATOM 137 CB TYR A 11 0.518 -2.943 -8.246 1.00 0.00 C ATOM 138 CG TYR A 11 1.381 -3.307 -7.063 1.00 0.00 C ATOM 139 CD1 TYR A 11 0.978 -4.306 -6.166 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.594 -2.641 -6.866 1.00 0.00 C ATOM 141 CE1 TYR A 11 1.796 -4.635 -5.076 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.408 -2.968 -5.779 1.00 0.00 C ATOM 143 CZ TYR A 11 3.012 -3.965 -4.885 1.00 0.00 C ATOM 144 OH TYR A 11 3.819 -4.285 -3.812 1.00 0.00 O ATOM 0 H TYR A 11 1.985 -2.463 -10.485 1.00 0.00 H new ATOM 0 HA TYR A 11 0.994 -4.899 -9.012 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.698 -1.909 -8.542 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.537 -3.021 -7.983 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.040 -4.821 -6.314 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.903 -1.871 -7.557 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.489 -5.405 -4.383 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.344 -2.450 -5.630 1.00 0.00 H new ATOM 0 HH TYR A 11 4.033 -5.241 -3.837 1.00 0.00 H new ATOM 154 N PRO A 12 -1.337 -4.638 -10.072 1.00 0.00 N ATOM 155 CA PRO A 12 -1.447 -5.323 -8.777 1.00 0.00 C ATOM 156 C PRO A 12 -0.805 -6.715 -8.844 1.00 0.00 C ATOM 157 O PRO A 12 -0.470 -7.206 -9.903 1.00 0.00 O ATOM 158 CB PRO A 12 -2.962 -5.432 -8.569 1.00 0.00 C ATOM 159 CG PRO A 12 -3.607 -5.335 -9.978 1.00 0.00 C ATOM 160 CD PRO A 12 -2.510 -4.828 -10.937 1.00 0.00 C ATOM 0 HA PRO A 12 -0.940 -4.798 -7.968 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.221 -6.375 -8.088 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.323 -4.634 -7.921 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.982 -6.307 -10.299 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.457 -4.653 -9.968 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.309 -5.549 -11.729 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.803 -3.897 -11.421 1.00 0.00 H new ATOM 168 N LYS A 13 -0.635 -7.351 -7.715 1.00 0.00 N ATOM 169 CA LYS A 13 -0.019 -8.709 -7.699 1.00 0.00 C ATOM 170 C LYS A 13 -0.943 -9.669 -6.935 1.00 0.00 C ATOM 171 O LYS A 13 -1.421 -9.337 -5.870 1.00 0.00 O ATOM 172 CB LYS A 13 1.339 -8.638 -7.001 1.00 0.00 C ATOM 173 CG LYS A 13 2.326 -7.863 -7.877 1.00 0.00 C ATOM 174 CD LYS A 13 3.585 -7.541 -7.069 1.00 0.00 C ATOM 175 CE LYS A 13 4.763 -7.328 -8.023 1.00 0.00 C ATOM 176 NZ LYS A 13 5.251 -8.648 -8.511 1.00 0.00 N ATOM 0 H LYS A 13 -0.898 -6.986 -6.800 1.00 0.00 H new ATOM 0 HA LYS A 13 0.117 -9.068 -8.719 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.236 -8.150 -6.032 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.716 -9.643 -6.813 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.587 -8.451 -8.757 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.865 -6.942 -8.234 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.425 -6.647 -6.467 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.805 -8.355 -6.378 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.455 -6.708 -8.865 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.567 -6.797 -7.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.223 -8.548 -8.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.238 -9.334 -7.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.633 -8.985 -9.277 1.00 0.00 H new ATOM 190 N PRO A 14 -1.182 -10.827 -7.507 1.00 0.00 N ATOM 191 CA PRO A 14 -2.067 -11.844 -6.902 1.00 0.00 C ATOM 192 C PRO A 14 -1.336 -12.643 -5.819 1.00 0.00 C ATOM 193 O PRO A 14 -1.786 -13.685 -5.388 1.00 0.00 O ATOM 194 CB PRO A 14 -2.435 -12.740 -8.086 1.00 0.00 C ATOM 195 CG PRO A 14 -1.322 -12.546 -9.144 1.00 0.00 C ATOM 196 CD PRO A 14 -0.613 -11.224 -8.814 1.00 0.00 C ATOM 0 HA PRO A 14 -2.935 -11.409 -6.407 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.500 -13.783 -7.778 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.409 -12.466 -8.492 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.618 -13.378 -9.120 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.745 -12.516 -10.148 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.468 -11.355 -8.755 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.802 -10.469 -9.577 1.00 0.00 H new ATOM 204 N ALA A 15 -0.217 -12.155 -5.376 1.00 0.00 N ATOM 205 CA ALA A 15 0.552 -12.870 -4.315 1.00 0.00 C ATOM 206 C ALA A 15 1.690 -11.969 -3.834 1.00 0.00 C ATOM 207 O ALA A 15 2.382 -11.361 -4.625 1.00 0.00 O ATOM 208 CB ALA A 15 1.130 -14.168 -4.884 1.00 0.00 C ATOM 0 H ALA A 15 0.205 -11.286 -5.702 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.107 -13.109 -3.481 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.691 -14.688 -4.107 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.318 -14.806 -5.233 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.794 -13.936 -5.717 1.00 0.00 H new ATOM 214 N CYS A 16 1.890 -11.865 -2.545 1.00 0.00 N ATOM 215 CA CYS A 16 2.984 -10.982 -2.050 1.00 0.00 C ATOM 216 C CYS A 16 3.402 -11.353 -0.630 1.00 0.00 C ATOM 217 O CYS A 16 2.619 -11.277 0.297 1.00 0.00 O ATOM 218 CB CYS A 16 2.498 -9.533 -2.033 1.00 0.00 C ATOM 219 SG CYS A 16 2.697 -8.808 -3.675 1.00 0.00 S ATOM 0 H CYS A 16 1.351 -12.346 -1.825 1.00 0.00 H new ATOM 0 HA CYS A 16 3.837 -11.105 -2.718 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.451 -9.493 -1.731 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.063 -8.958 -1.300 1.00 0.00 H new ATOM 224 N THR A 17 4.649 -11.682 -0.438 1.00 0.00 N ATOM 225 CA THR A 17 5.119 -11.969 0.941 1.00 0.00 C ATOM 226 C THR A 17 5.118 -10.633 1.651 1.00 0.00 C ATOM 227 O THR A 17 4.087 -10.136 2.057 1.00 0.00 O ATOM 228 CB THR A 17 6.533 -12.558 0.917 1.00 0.00 C ATOM 229 OG1 THR A 17 7.223 -12.080 -0.229 1.00 0.00 O ATOM 230 CG2 THR A 17 6.456 -14.084 0.873 1.00 0.00 C ATOM 0 H THR A 17 5.355 -11.763 -1.170 1.00 0.00 H new ATOM 0 HA THR A 17 4.481 -12.698 1.441 1.00 0.00 H new ATOM 0 HB THR A 17 7.068 -12.254 1.817 1.00 0.00 H new ATOM 0 HG1 THR A 17 8.129 -12.454 -0.245 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.464 -14.499 0.856 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.929 -14.447 1.755 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.920 -14.396 -0.024 1.00 0.00 H new ATOM 238 N LEU A 18 6.250 -10.025 1.767 1.00 0.00 N ATOM 239 CA LEU A 18 6.301 -8.705 2.397 1.00 0.00 C ATOM 240 C LEU A 18 5.827 -8.818 3.829 1.00 0.00 C ATOM 241 O LEU A 18 4.651 -8.832 4.117 1.00 0.00 O ATOM 242 CB LEU A 18 5.433 -7.746 1.595 1.00 0.00 C ATOM 243 CG LEU A 18 6.146 -7.393 0.291 1.00 0.00 C ATOM 244 CD1 LEU A 18 5.187 -6.627 -0.624 1.00 0.00 C ATOM 245 CD2 LEU A 18 7.367 -6.526 0.597 1.00 0.00 C ATOM 0 H LEU A 18 7.147 -10.392 1.449 1.00 0.00 H new ATOM 0 HA LEU A 18 7.321 -8.320 2.409 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.466 -8.203 1.383 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.239 -6.843 2.173 1.00 0.00 H new ATOM 0 HG LEU A 18 6.468 -8.307 -0.208 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.695 -6.375 -1.555 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.318 -7.248 -0.842 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.864 -5.712 -0.128 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.876 -6.274 -0.333 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.048 -5.611 1.096 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.049 -7.074 1.247 1.00 0.00 H new ATOM 257 N GLU A 19 6.765 -8.932 4.714 1.00 0.00 N ATOM 258 CA GLU A 19 6.446 -9.057 6.168 1.00 0.00 C ATOM 259 C GLU A 19 5.320 -8.078 6.540 1.00 0.00 C ATOM 260 O GLU A 19 4.806 -7.353 5.713 1.00 0.00 O ATOM 261 CB GLU A 19 7.695 -8.731 6.988 1.00 0.00 C ATOM 262 CG GLU A 19 8.898 -9.476 6.405 1.00 0.00 C ATOM 263 CD GLU A 19 9.891 -8.466 5.825 1.00 0.00 C ATOM 264 OE1 GLU A 19 9.545 -7.817 4.851 1.00 0.00 O ATOM 265 OE2 GLU A 19 10.980 -8.360 6.364 1.00 0.00 O ATOM 0 H GLU A 19 7.761 -8.945 4.495 1.00 0.00 H new ATOM 0 HA GLU A 19 6.121 -10.075 6.381 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.879 -7.657 6.978 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.545 -9.019 8.029 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.380 -10.073 7.179 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.570 -10.167 5.628 1.00 0.00 H new ATOM 272 N TYR A 20 4.920 -8.050 7.779 1.00 0.00 N ATOM 273 CA TYR A 20 3.809 -7.138 8.170 1.00 0.00 C ATOM 274 C TYR A 20 4.293 -5.691 8.307 1.00 0.00 C ATOM 275 O TYR A 20 4.565 -5.206 9.387 1.00 0.00 O ATOM 276 CB TYR A 20 3.208 -7.605 9.498 1.00 0.00 C ATOM 277 CG TYR A 20 1.847 -6.973 9.689 1.00 0.00 C ATOM 278 CD1 TYR A 20 0.898 -7.018 8.659 1.00 0.00 C ATOM 279 CD2 TYR A 20 1.536 -6.340 10.899 1.00 0.00 C ATOM 280 CE1 TYR A 20 -0.361 -6.429 8.839 1.00 0.00 C ATOM 281 CE2 TYR A 20 0.277 -5.752 11.079 1.00 0.00 C ATOM 282 CZ TYR A 20 -0.671 -5.797 10.049 1.00 0.00 C ATOM 283 OH TYR A 20 -1.910 -5.218 10.226 1.00 0.00 O ATOM 0 H TYR A 20 5.310 -8.614 8.534 1.00 0.00 H new ATOM 0 HA TYR A 20 3.053 -7.169 7.385 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.120 -8.691 9.507 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.866 -7.332 10.323 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.137 -7.507 7.726 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.267 -6.305 11.693 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.092 -6.463 8.044 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.038 -5.264 12.012 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.962 -4.824 11.122 1.00 0.00 H new ATOM 293 N ARG A 21 4.344 -4.994 7.207 1.00 0.00 N ATOM 294 CA ARG A 21 4.743 -3.557 7.217 1.00 0.00 C ATOM 295 C ARG A 21 3.562 -2.801 6.609 1.00 0.00 C ATOM 296 O ARG A 21 3.602 -2.436 5.456 1.00 0.00 O ATOM 297 CB ARG A 21 5.994 -3.336 6.356 1.00 0.00 C ATOM 298 CG ARG A 21 6.916 -4.561 6.418 1.00 0.00 C ATOM 299 CD ARG A 21 8.020 -4.320 7.447 1.00 0.00 C ATOM 300 NE ARG A 21 9.173 -3.649 6.784 1.00 0.00 N ATOM 301 CZ ARG A 21 9.988 -2.909 7.485 1.00 0.00 C ATOM 302 NH1 ARG A 21 10.844 -3.470 8.296 1.00 0.00 N ATOM 303 NH2 ARG A 21 9.945 -1.610 7.376 1.00 0.00 N ATOM 0 H ARG A 21 4.122 -5.366 6.284 1.00 0.00 H new ATOM 0 HA ARG A 21 4.978 -3.218 8.226 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.702 -3.146 5.323 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.530 -2.453 6.704 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.342 -5.448 6.687 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.354 -4.749 5.438 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.644 -3.702 8.262 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.338 -5.266 7.885 1.00 0.00 H new ATOM 0 HE ARG A 21 9.325 -3.768 5.782 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.875 -4.486 8.381 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.481 -2.892 8.844 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.275 -1.173 6.743 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.582 -1.031 7.924 1.00 0.00 H new ATOM 317 N PRO A 22 2.523 -2.656 7.400 1.00 0.00 N ATOM 318 CA PRO A 22 1.240 -2.040 6.973 1.00 0.00 C ATOM 319 C PRO A 22 1.329 -0.564 6.595 1.00 0.00 C ATOM 320 O PRO A 22 1.962 0.234 7.258 1.00 0.00 O ATOM 321 CB PRO A 22 0.323 -2.239 8.186 1.00 0.00 C ATOM 322 CG PRO A 22 1.246 -2.480 9.397 1.00 0.00 C ATOM 323 CD PRO A 22 2.551 -3.057 8.824 1.00 0.00 C ATOM 0 HA PRO A 22 0.882 -2.507 6.055 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.305 -1.363 8.345 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.345 -3.087 8.033 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.433 -1.551 9.936 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.790 -3.173 10.104 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.425 -2.653 9.336 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.590 -4.141 8.933 1.00 0.00 H new ATOM 331 N LEU A 23 0.646 -0.201 5.532 1.00 0.00 N ATOM 332 CA LEU A 23 0.625 1.221 5.099 1.00 0.00 C ATOM 333 C LEU A 23 -0.817 1.730 5.197 1.00 0.00 C ATOM 334 O LEU A 23 -1.731 1.139 4.654 1.00 0.00 O ATOM 335 CB LEU A 23 1.125 1.329 3.657 1.00 0.00 C ATOM 336 CG LEU A 23 2.555 0.789 3.581 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.655 -0.228 2.457 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.536 1.925 3.300 1.00 0.00 C ATOM 0 H LEU A 23 0.102 -0.837 4.948 1.00 0.00 H new ATOM 0 HA LEU A 23 1.275 1.821 5.735 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.474 0.764 2.990 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.097 2.367 3.326 1.00 0.00 H new ATOM 0 HG LEU A 23 2.802 0.323 4.535 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.674 -0.612 2.403 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.966 -1.051 2.649 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.397 0.248 1.511 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.549 1.526 3.249 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.283 2.397 2.351 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.477 2.663 4.100 1.00 0.00 H new ATOM 350 N CYS A 24 -1.035 2.808 5.901 1.00 0.00 N ATOM 351 CA CYS A 24 -2.423 3.336 6.045 1.00 0.00 C ATOM 352 C CYS A 24 -2.810 4.117 4.787 1.00 0.00 C ATOM 353 O CYS A 24 -2.014 4.830 4.217 1.00 0.00 O ATOM 354 CB CYS A 24 -2.494 4.257 7.280 1.00 0.00 C ATOM 355 SG CYS A 24 -3.853 5.449 7.131 1.00 0.00 S ATOM 0 H CYS A 24 -0.314 3.345 6.382 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.118 2.506 6.175 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.631 3.655 8.178 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.550 4.790 7.394 1.00 0.00 H new ATOM 360 N GLY A 25 -4.046 4.003 4.384 1.00 0.00 N ATOM 361 CA GLY A 25 -4.543 4.748 3.190 1.00 0.00 C ATOM 362 C GLY A 25 -4.705 6.225 3.566 1.00 0.00 C ATOM 363 O GLY A 25 -4.477 6.605 4.698 1.00 0.00 O ATOM 0 H GLY A 25 -4.745 3.415 4.839 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.843 4.644 2.361 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.496 4.336 2.857 1.00 0.00 H new ATOM 367 N SER A 26 -5.116 7.063 2.652 1.00 0.00 N ATOM 368 CA SER A 26 -5.304 8.496 3.012 1.00 0.00 C ATOM 369 C SER A 26 -6.755 8.725 3.433 1.00 0.00 C ATOM 370 O SER A 26 -7.154 9.827 3.754 1.00 0.00 O ATOM 371 CB SER A 26 -4.965 9.383 1.814 1.00 0.00 C ATOM 372 OG SER A 26 -4.719 10.708 2.267 1.00 0.00 O ATOM 0 H SER A 26 -5.327 6.821 1.684 1.00 0.00 H new ATOM 0 HA SER A 26 -4.641 8.752 3.838 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.088 8.995 1.296 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.787 9.377 1.098 1.00 0.00 H new ATOM 0 HG SER A 26 -5.361 10.938 2.971 1.00 0.00 H new ATOM 378 N ASP A 27 -7.547 7.690 3.432 1.00 0.00 N ATOM 379 CA ASP A 27 -8.973 7.840 3.830 1.00 0.00 C ATOM 380 C ASP A 27 -9.196 7.153 5.177 1.00 0.00 C ATOM 381 O ASP A 27 -9.973 7.621 5.983 1.00 0.00 O ATOM 382 CB ASP A 27 -9.878 7.203 2.770 1.00 0.00 C ATOM 383 CG ASP A 27 -9.141 6.053 2.081 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.502 5.284 2.777 1.00 0.00 O ATOM 385 OD2 ASP A 27 -9.228 5.962 0.867 1.00 0.00 O ATOM 0 H ASP A 27 -7.267 6.744 3.172 1.00 0.00 H new ATOM 0 HA ASP A 27 -9.216 8.899 3.915 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.793 6.834 3.234 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.173 7.951 2.034 1.00 0.00 H new ATOM 390 N ASN A 28 -8.492 6.065 5.424 1.00 0.00 N ATOM 391 CA ASN A 28 -8.622 5.326 6.731 1.00 0.00 C ATOM 392 C ASN A 28 -8.531 3.801 6.530 1.00 0.00 C ATOM 393 O ASN A 28 -8.787 3.048 7.449 1.00 0.00 O ATOM 394 CB ASN A 28 -9.966 5.613 7.413 1.00 0.00 C ATOM 395 CG ASN A 28 -9.813 6.778 8.394 1.00 0.00 C ATOM 396 OD1 ASN A 28 -8.829 6.866 9.102 1.00 0.00 O ATOM 397 ND2 ASN A 28 -10.753 7.681 8.467 1.00 0.00 N ATOM 0 H ASN A 28 -7.827 5.654 4.769 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.799 5.678 7.354 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.720 5.854 6.664 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.313 4.725 7.941 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -10.662 8.461 9.118 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -11.579 7.607 7.873 1.00 0.00 H new ATOM 404 N LYS A 29 -8.187 3.321 5.363 1.00 0.00 N ATOM 405 CA LYS A 29 -8.114 1.837 5.180 1.00 0.00 C ATOM 406 C LYS A 29 -6.661 1.363 5.287 1.00 0.00 C ATOM 407 O LYS A 29 -5.812 1.744 4.507 1.00 0.00 O ATOM 408 CB LYS A 29 -8.686 1.438 3.815 1.00 0.00 C ATOM 409 CG LYS A 29 -9.704 2.483 3.354 1.00 0.00 C ATOM 410 CD LYS A 29 -10.386 2.006 2.071 1.00 0.00 C ATOM 411 CE LYS A 29 -11.904 2.111 2.232 1.00 0.00 C ATOM 412 NZ LYS A 29 -12.565 1.053 1.418 1.00 0.00 N ATOM 0 H LYS A 29 -7.957 3.879 4.541 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.705 1.364 5.964 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.882 1.353 3.084 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.161 0.459 3.881 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.448 2.649 4.133 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.207 3.437 3.180 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.057 2.609 1.225 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.102 0.975 1.857 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -12.177 2.001 3.281 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.247 3.096 1.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.597 1.125 1.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.314 1.178 0.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.247 0.117 1.741 1.00 0.00 H new ATOM 426 N THR A 30 -6.377 0.533 6.256 1.00 0.00 N ATOM 427 CA THR A 30 -4.988 0.021 6.441 1.00 0.00 C ATOM 428 C THR A 30 -4.752 -1.186 5.528 1.00 0.00 C ATOM 429 O THR A 30 -5.661 -1.928 5.213 1.00 0.00 O ATOM 430 CB THR A 30 -4.813 -0.417 7.901 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.648 0.730 8.719 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.585 -1.330 8.038 1.00 0.00 C ATOM 0 H THR A 30 -7.055 0.185 6.934 1.00 0.00 H new ATOM 0 HA THR A 30 -4.275 0.807 6.192 1.00 0.00 H new ATOM 0 HB THR A 30 -5.698 -0.969 8.217 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.855 0.501 9.649 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.472 -1.634 9.079 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.717 -2.214 7.414 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.693 -0.791 7.718 1.00 0.00 H new ATOM 440 N TYR A 31 -3.529 -1.402 5.127 1.00 0.00 N ATOM 441 CA TYR A 31 -3.222 -2.576 4.264 1.00 0.00 C ATOM 442 C TYR A 31 -2.085 -3.363 4.912 1.00 0.00 C ATOM 443 O TYR A 31 -1.305 -2.814 5.674 1.00 0.00 O ATOM 444 CB TYR A 31 -2.829 -2.096 2.874 1.00 0.00 C ATOM 445 CG TYR A 31 -4.095 -1.766 2.119 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.750 -0.546 2.339 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.627 -2.690 1.213 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.933 -0.252 1.651 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.809 -2.394 0.523 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.462 -1.176 0.743 1.00 0.00 C ATOM 451 OH TYR A 31 -7.628 -0.886 0.064 1.00 0.00 O ATOM 0 H TYR A 31 -2.728 -0.815 5.361 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.095 -3.221 4.165 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.186 -1.219 2.942 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.263 -2.867 2.351 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.342 0.167 3.040 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.126 -3.632 1.046 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.437 0.688 1.821 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.217 -3.106 -0.179 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.700 0.083 -0.064 1.00 0.00 H new ATOM 461 N GLY A 32 -1.989 -4.644 4.649 1.00 0.00 N ATOM 462 CA GLY A 32 -0.920 -5.440 5.306 1.00 0.00 C ATOM 463 C GLY A 32 0.442 -4.835 5.013 1.00 0.00 C ATOM 464 O GLY A 32 1.345 -4.913 5.821 1.00 0.00 O ATOM 0 H GLY A 32 -2.598 -5.162 4.016 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.089 -5.470 6.382 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.953 -6.470 4.950 1.00 0.00 H new ATOM 468 N ASN A 33 0.612 -4.227 3.876 1.00 0.00 N ATOM 469 CA ASN A 33 1.934 -3.630 3.583 1.00 0.00 C ATOM 470 C ASN A 33 1.926 -2.940 2.226 1.00 0.00 C ATOM 471 O ASN A 33 0.926 -2.416 1.794 1.00 0.00 O ATOM 472 CB ASN A 33 2.995 -4.728 3.612 1.00 0.00 C ATOM 473 CG ASN A 33 2.693 -5.745 2.515 1.00 0.00 C ATOM 474 OD1 ASN A 33 2.015 -5.440 1.561 1.00 0.00 O ATOM 475 ND2 ASN A 33 3.156 -6.953 2.621 1.00 0.00 N ATOM 0 H ASN A 33 -0.096 -4.120 3.149 1.00 0.00 H new ATOM 0 HA ASN A 33 2.163 -2.879 4.340 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.985 -4.298 3.463 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.003 -5.217 4.586 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.948 -7.644 1.900 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.728 -7.211 3.425 1.00 0.00 H new ATOM 482 N LYS A 34 3.052 -2.894 1.576 1.00 0.00 N ATOM 483 CA LYS A 34 3.146 -2.198 0.278 1.00 0.00 C ATOM 484 C LYS A 34 2.416 -2.969 -0.825 1.00 0.00 C ATOM 485 O LYS A 34 1.825 -2.378 -1.703 1.00 0.00 O ATOM 486 CB LYS A 34 4.620 -2.050 -0.067 1.00 0.00 C ATOM 487 CG LYS A 34 5.343 -3.385 0.132 1.00 0.00 C ATOM 488 CD LYS A 34 6.594 -3.424 -0.749 1.00 0.00 C ATOM 489 CE LYS A 34 6.186 -3.413 -2.223 1.00 0.00 C ATOM 490 NZ LYS A 34 6.600 -2.121 -2.843 1.00 0.00 N ATOM 0 H LYS A 34 3.922 -3.318 1.899 1.00 0.00 H new ATOM 0 HA LYS A 34 2.669 -1.221 0.353 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.728 -1.719 -1.100 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.074 -1.284 0.562 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.619 -3.509 1.179 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.680 -4.212 -0.123 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.231 -2.567 -0.531 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.177 -4.318 -0.530 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.653 -4.247 -2.747 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.108 -3.544 -2.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 5.921 -1.860 -3.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.620 -1.378 -2.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.547 -2.224 -3.259 1.00 0.00 H new ATOM 504 N CYS A 35 2.452 -4.271 -0.808 1.00 0.00 N ATOM 505 CA CYS A 35 1.756 -5.031 -1.864 1.00 0.00 C ATOM 506 C CYS A 35 0.245 -4.933 -1.639 1.00 0.00 C ATOM 507 O CYS A 35 -0.505 -4.609 -2.536 1.00 0.00 O ATOM 508 CB CYS A 35 2.199 -6.492 -1.810 1.00 0.00 C ATOM 509 SG CYS A 35 3.168 -6.886 -3.287 1.00 0.00 S ATOM 0 H CYS A 35 2.934 -4.835 -0.108 1.00 0.00 H new ATOM 0 HA CYS A 35 2.002 -4.620 -2.843 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.794 -6.669 -0.914 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.328 -7.145 -1.749 1.00 0.00 H new ATOM 514 N ASN A 36 -0.202 -5.203 -0.444 1.00 0.00 N ATOM 515 CA ASN A 36 -1.667 -5.112 -0.152 1.00 0.00 C ATOM 516 C ASN A 36 -2.131 -3.661 -0.338 1.00 0.00 C ATOM 517 O ASN A 36 -3.218 -3.398 -0.811 1.00 0.00 O ATOM 518 CB ASN A 36 -1.966 -5.530 1.301 1.00 0.00 C ATOM 519 CG ASN A 36 -0.855 -6.428 1.855 1.00 0.00 C ATOM 520 OD1 ASN A 36 -0.368 -6.216 2.943 1.00 0.00 O ATOM 521 ND2 ASN A 36 -0.443 -7.430 1.149 1.00 0.00 N ATOM 0 H ASN A 36 0.381 -5.483 0.345 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.193 -5.780 -0.834 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -2.066 -4.642 1.925 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -2.919 -6.057 1.342 1.00 0.00 H new ATOM 0 HD21 ASN A 36 0.291 -8.040 1.509 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.852 -7.610 0.232 1.00 0.00 H new ATOM 528 N PHE A 37 -1.312 -2.723 0.057 1.00 0.00 N ATOM 529 CA PHE A 37 -1.685 -1.279 -0.055 1.00 0.00 C ATOM 530 C PHE A 37 -1.685 -0.832 -1.489 1.00 0.00 C ATOM 531 O PHE A 37 -2.478 -0.012 -1.906 1.00 0.00 O ATOM 532 CB PHE A 37 -0.666 -0.442 0.703 1.00 0.00 C ATOM 533 CG PHE A 37 -1.201 0.946 0.864 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.218 1.241 1.767 1.00 0.00 C ATOM 535 CD2 PHE A 37 -0.670 1.937 0.052 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.706 2.548 1.859 1.00 0.00 C ATOM 537 CE2 PHE A 37 -1.140 3.238 0.132 1.00 0.00 C ATOM 538 CZ PHE A 37 -2.160 3.555 1.034 1.00 0.00 C ATOM 0 H PHE A 37 -0.390 -2.896 0.457 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.685 -1.151 0.360 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.466 -0.884 1.679 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.281 -0.421 0.163 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.629 0.464 2.394 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.116 1.693 -0.648 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.495 2.786 2.557 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.719 4.005 -0.501 1.00 0.00 H new ATOM 0 HZ PHE A 37 -2.529 4.568 1.099 1.00 0.00 H new ATOM 548 N CYS A 38 -0.793 -1.350 -2.238 1.00 0.00 N ATOM 549 CA CYS A 38 -0.736 -0.926 -3.664 1.00 0.00 C ATOM 550 C CYS A 38 -1.816 -1.663 -4.449 1.00 0.00 C ATOM 551 O CYS A 38 -2.287 -1.186 -5.459 1.00 0.00 O ATOM 552 CB CYS A 38 0.632 -1.183 -4.298 1.00 0.00 C ATOM 553 SG CYS A 38 0.538 -0.680 -6.029 1.00 0.00 S ATOM 0 H CYS A 38 -0.101 -2.041 -1.949 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.906 0.150 -3.697 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.407 -0.620 -3.778 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.898 -2.237 -4.220 1.00 0.00 H new ATOM 558 N ASN A 39 -2.239 -2.808 -3.985 1.00 0.00 N ATOM 559 CA ASN A 39 -3.320 -3.532 -4.705 1.00 0.00 C ATOM 560 C ASN A 39 -4.572 -2.661 -4.638 1.00 0.00 C ATOM 561 O ASN A 39 -5.495 -2.800 -5.418 1.00 0.00 O ATOM 562 CB ASN A 39 -3.579 -4.879 -4.030 1.00 0.00 C ATOM 563 CG ASN A 39 -2.808 -5.969 -4.768 1.00 0.00 C ATOM 564 OD1 ASN A 39 -2.851 -6.048 -5.979 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.100 -6.820 -4.084 1.00 0.00 N ATOM 0 H ASN A 39 -1.885 -3.268 -3.146 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.039 -3.720 -5.741 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.268 -4.841 -2.986 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.646 -5.103 -4.037 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.580 -7.554 -4.565 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.065 -6.753 -3.067 1.00 0.00 H new ATOM 572 N ALA A 40 -4.588 -1.738 -3.717 1.00 0.00 N ATOM 573 CA ALA A 40 -5.744 -0.818 -3.598 1.00 0.00 C ATOM 574 C ALA A 40 -5.455 0.405 -4.463 1.00 0.00 C ATOM 575 O ALA A 40 -6.304 0.895 -5.179 1.00 0.00 O ATOM 576 CB ALA A 40 -5.906 -0.395 -2.137 1.00 0.00 C ATOM 0 H ALA A 40 -3.842 -1.584 -3.038 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.663 -1.305 -3.926 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.756 0.282 -2.046 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.077 -1.277 -1.520 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.001 0.112 -1.802 1.00 0.00 H new ATOM 582 N VAL A 41 -4.241 0.885 -4.411 1.00 0.00 N ATOM 583 CA VAL A 41 -3.858 2.061 -5.238 1.00 0.00 C ATOM 584 C VAL A 41 -4.064 1.706 -6.710 1.00 0.00 C ATOM 585 O VAL A 41 -4.266 2.560 -7.551 1.00 0.00 O ATOM 586 CB VAL A 41 -2.383 2.384 -4.987 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.966 3.576 -5.850 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.177 2.717 -3.504 1.00 0.00 C ATOM 0 H VAL A 41 -3.495 0.509 -3.826 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.467 2.927 -4.978 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.771 1.521 -5.249 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.916 3.805 -5.671 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.109 3.331 -6.902 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.576 4.442 -5.593 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.127 2.947 -3.325 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.788 3.579 -3.236 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.470 1.862 -2.895 1.00 0.00 H new ATOM 598 N VAL A 42 -4.026 0.440 -7.017 1.00 0.00 N ATOM 599 CA VAL A 42 -4.231 -0.006 -8.425 1.00 0.00 C ATOM 600 C VAL A 42 -5.725 -0.238 -8.646 1.00 0.00 C ATOM 601 O VAL A 42 -6.259 0.034 -9.703 1.00 0.00 O ATOM 602 CB VAL A 42 -3.469 -1.317 -8.675 1.00 0.00 C ATOM 603 CG1 VAL A 42 -1.965 -1.085 -8.555 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.881 -2.358 -7.648 1.00 0.00 C ATOM 0 H VAL A 42 -3.860 -0.312 -6.348 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.860 0.755 -9.112 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.708 -1.667 -9.679 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.437 -2.022 -8.734 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.651 -0.345 -9.291 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.731 -0.723 -7.554 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.337 -3.285 -7.831 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.650 -1.993 -6.647 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.952 -2.544 -7.728 1.00 0.00 H new ATOM 614 N GLU A 43 -6.406 -0.735 -7.648 1.00 0.00 N ATOM 615 CA GLU A 43 -7.868 -0.981 -7.791 1.00 0.00 C ATOM 616 C GLU A 43 -8.641 0.256 -7.328 1.00 0.00 C ATOM 617 O GLU A 43 -9.814 0.183 -7.020 1.00 0.00 O ATOM 618 CB GLU A 43 -8.281 -2.183 -6.934 1.00 0.00 C ATOM 619 CG GLU A 43 -9.328 -3.007 -7.684 1.00 0.00 C ATOM 620 CD GLU A 43 -9.235 -4.470 -7.249 1.00 0.00 C ATOM 621 OE1 GLU A 43 -8.184 -5.060 -7.442 1.00 0.00 O ATOM 622 OE2 GLU A 43 -10.215 -4.977 -6.729 1.00 0.00 O ATOM 0 H GLU A 43 -6.012 -0.981 -6.740 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.094 -1.188 -8.837 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.410 -2.799 -6.709 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.685 -1.842 -5.981 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -10.326 -2.619 -7.480 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -9.168 -2.926 -8.759 1.00 0.00 H new ATOM 629 N SER A 44 -7.998 1.392 -7.265 1.00 0.00 N ATOM 630 CA SER A 44 -8.717 2.618 -6.808 1.00 0.00 C ATOM 631 C SER A 44 -8.314 3.821 -7.663 1.00 0.00 C ATOM 632 O SER A 44 -8.613 4.949 -7.332 1.00 0.00 O ATOM 633 CB SER A 44 -8.368 2.901 -5.345 1.00 0.00 C ATOM 634 OG SER A 44 -8.692 4.252 -5.040 1.00 0.00 O ATOM 0 H SER A 44 -7.016 1.524 -7.507 1.00 0.00 H new ATOM 0 HA SER A 44 -9.790 2.453 -6.908 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.919 2.226 -4.690 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.307 2.720 -5.170 1.00 0.00 H new ATOM 0 HG SER A 44 -9.283 4.611 -5.734 1.00 0.00 H new ATOM 640 N ASN A 45 -7.640 3.594 -8.756 1.00 0.00 N ATOM 641 CA ASN A 45 -7.223 4.731 -9.625 1.00 0.00 C ATOM 642 C ASN A 45 -6.201 5.597 -8.884 1.00 0.00 C ATOM 643 O ASN A 45 -5.835 6.666 -9.333 1.00 0.00 O ATOM 644 CB ASN A 45 -8.444 5.582 -9.995 1.00 0.00 C ATOM 645 CG ASN A 45 -8.976 5.147 -11.361 1.00 0.00 C ATOM 646 OD1 ASN A 45 -8.641 5.734 -12.371 1.00 0.00 O ATOM 647 ND2 ASN A 45 -9.798 4.137 -11.436 1.00 0.00 N ATOM 0 H ASN A 45 -7.360 2.670 -9.086 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.773 4.336 -10.536 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.221 5.470 -9.238 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.171 6.637 -10.019 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.160 3.840 -12.342 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -10.079 3.644 -10.588 1.00 0.00 H new ATOM 654 N GLY A 46 -5.730 5.141 -7.755 1.00 0.00 N ATOM 655 CA GLY A 46 -4.723 5.932 -6.990 1.00 0.00 C ATOM 656 C GLY A 46 -5.426 6.959 -6.099 1.00 0.00 C ATOM 657 O GLY A 46 -4.813 7.877 -5.593 1.00 0.00 O ATOM 0 H GLY A 46 -5.999 4.254 -7.329 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.114 5.266 -6.379 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -4.048 6.439 -7.679 1.00 0.00 H new ATOM 661 N THR A 47 -6.706 6.811 -5.897 1.00 0.00 N ATOM 662 CA THR A 47 -7.437 7.779 -5.032 1.00 0.00 C ATOM 663 C THR A 47 -7.353 7.321 -3.573 1.00 0.00 C ATOM 664 O THR A 47 -7.886 7.952 -2.682 1.00 0.00 O ATOM 665 CB THR A 47 -8.905 7.851 -5.463 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.604 6.724 -4.952 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.994 7.859 -6.991 1.00 0.00 C ATOM 0 H THR A 47 -7.276 6.063 -6.292 1.00 0.00 H new ATOM 0 HA THR A 47 -6.985 8.766 -5.131 1.00 0.00 H new ATOM 0 HB THR A 47 -9.352 8.765 -5.072 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.969 6.000 -4.771 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.040 7.910 -7.294 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.460 8.725 -7.382 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.546 6.947 -7.386 1.00 0.00 H new ATOM 675 N LEU A 48 -6.681 6.230 -3.324 1.00 0.00 N ATOM 676 CA LEU A 48 -6.551 5.725 -1.930 1.00 0.00 C ATOM 677 C LEU A 48 -5.466 6.530 -1.214 1.00 0.00 C ATOM 678 O LEU A 48 -5.710 7.197 -0.231 1.00 0.00 O ATOM 679 CB LEU A 48 -6.174 4.233 -1.987 1.00 0.00 C ATOM 680 CG LEU A 48 -5.373 3.825 -0.747 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.144 4.225 0.507 1.00 0.00 C ATOM 682 CD2 LEU A 48 -5.161 2.308 -0.753 1.00 0.00 C ATOM 0 H LEU A 48 -6.214 5.664 -4.032 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.488 5.836 -1.384 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.078 3.628 -2.057 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.588 4.036 -2.885 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.405 4.327 -0.756 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.576 3.936 1.391 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.297 5.304 0.511 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.111 3.721 0.516 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.591 2.017 0.129 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.128 1.805 -0.742 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.613 2.021 -1.650 1.00 0.00 H new ATOM 694 N THR A 49 -4.272 6.458 -1.715 1.00 0.00 N ATOM 695 CA THR A 49 -3.131 7.185 -1.114 1.00 0.00 C ATOM 696 C THR A 49 -2.986 6.739 0.331 1.00 0.00 C ATOM 697 O THR A 49 -3.831 6.051 0.844 1.00 0.00 O ATOM 698 CB THR A 49 -3.377 8.691 -1.188 1.00 0.00 C ATOM 699 OG1 THR A 49 -4.753 8.950 -1.423 1.00 0.00 O ATOM 700 CG2 THR A 49 -2.548 9.290 -2.324 1.00 0.00 C ATOM 0 H THR A 49 -4.033 5.909 -2.541 1.00 0.00 H new ATOM 0 HA THR A 49 -2.213 6.964 -1.659 1.00 0.00 H new ATOM 0 HB THR A 49 -3.084 9.144 -0.241 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.280 8.635 -0.660 1.00 0.00 H new ATOM 0 HG21 THR A 49 -2.724 10.364 -2.376 1.00 0.00 H new ATOM 0 HG22 THR A 49 -1.490 9.104 -2.139 1.00 0.00 H new ATOM 0 HG23 THR A 49 -2.838 8.829 -3.268 1.00 0.00 H new ATOM 708 N LEU A 50 -1.914 7.079 0.981 1.00 0.00 N ATOM 709 CA LEU A 50 -1.725 6.635 2.373 1.00 0.00 C ATOM 710 C LEU A 50 -1.591 7.855 3.279 1.00 0.00 C ATOM 711 O LEU A 50 -1.288 8.946 2.837 1.00 0.00 O ATOM 712 CB LEU A 50 -0.473 5.733 2.380 1.00 0.00 C ATOM 713 CG LEU A 50 0.539 6.104 3.469 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.574 4.976 4.477 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.924 6.260 2.835 1.00 0.00 C ATOM 0 H LEU A 50 -1.159 7.649 0.601 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.573 6.067 2.754 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -0.782 4.697 2.519 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.014 5.793 1.407 1.00 0.00 H new ATOM 0 HG LEU A 50 0.257 7.039 3.953 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.288 5.214 5.265 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.417 4.846 4.912 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.876 4.054 3.981 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.649 6.524 3.605 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.218 5.320 2.367 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.893 7.047 2.081 1.00 0.00 H new ATOM 727 N SER A 51 -1.821 7.673 4.549 1.00 0.00 N ATOM 728 CA SER A 51 -1.724 8.769 5.491 1.00 0.00 C ATOM 729 C SER A 51 -0.376 8.682 6.205 1.00 0.00 C ATOM 730 O SER A 51 0.416 9.602 6.195 1.00 0.00 O ATOM 731 CB SER A 51 -2.839 8.613 6.519 1.00 0.00 C ATOM 732 OG SER A 51 -2.446 7.737 7.534 1.00 0.00 O ATOM 0 H SER A 51 -2.078 6.777 4.963 1.00 0.00 H new ATOM 0 HA SER A 51 -1.812 9.726 4.977 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.088 9.585 6.945 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.740 8.237 6.034 1.00 0.00 H new ATOM 0 HG SER A 51 -3.171 7.104 7.719 1.00 0.00 H new ATOM 738 N HIS A 52 -0.126 7.566 6.827 1.00 0.00 N ATOM 739 CA HIS A 52 1.149 7.364 7.561 1.00 0.00 C ATOM 740 C HIS A 52 1.629 5.929 7.326 1.00 0.00 C ATOM 741 O HIS A 52 0.835 5.032 7.122 1.00 0.00 O ATOM 742 CB HIS A 52 0.890 7.559 9.057 1.00 0.00 C ATOM 743 CG HIS A 52 0.077 6.395 9.558 1.00 0.00 C ATOM 744 ND1 HIS A 52 -1.207 5.989 9.287 1.00 0.00 N flip ATOM 745 CD2 HIS A 52 0.603 5.436 10.405 1.00 0.00 C flip ATOM 746 CE1 HIS A 52 -1.471 4.801 9.948 1.00 0.00 C flip ATOM 747 NE2 HIS A 52 -0.351 4.508 10.603 1.00 0.00 N flip ATOM 0 H HIS A 52 -0.765 6.771 6.857 1.00 0.00 H new ATOM 0 HA HIS A 52 1.901 8.073 7.214 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.833 7.623 9.599 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.358 8.495 9.230 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -1.866 6.487 8.689 1.00 0.00 H new ATOM 0 HD2 HIS A 52 1.596 5.433 10.829 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -2.390 4.234 9.935 1.00 0.00 H new ATOM 755 N PHE A 53 2.907 5.689 7.369 1.00 0.00 N ATOM 756 CA PHE A 53 3.394 4.298 7.166 1.00 0.00 C ATOM 757 C PHE A 53 3.043 3.464 8.400 1.00 0.00 C ATOM 758 O PHE A 53 3.544 3.698 9.481 1.00 0.00 O ATOM 759 CB PHE A 53 4.907 4.301 6.971 1.00 0.00 C ATOM 760 CG PHE A 53 5.241 4.891 5.624 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.192 6.277 5.435 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.598 4.051 4.563 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.501 6.824 4.184 1.00 0.00 C ATOM 764 CE2 PHE A 53 5.906 4.597 3.311 1.00 0.00 C ATOM 765 CZ PHE A 53 5.857 5.984 3.121 1.00 0.00 C ATOM 0 H PHE A 53 3.631 6.388 7.534 1.00 0.00 H new ATOM 0 HA PHE A 53 2.921 3.872 6.281 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.385 4.880 7.762 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.295 3.285 7.041 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.916 6.924 6.254 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.636 2.982 4.710 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.465 7.894 4.038 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.181 3.949 2.492 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.094 6.406 2.155 1.00 0.00 H new ATOM 775 N GLY A 54 2.178 2.501 8.249 1.00 0.00 N ATOM 776 CA GLY A 54 1.781 1.661 9.399 1.00 0.00 C ATOM 777 C GLY A 54 0.310 1.289 9.257 1.00 0.00 C ATOM 778 O GLY A 54 -0.342 1.614 8.285 1.00 0.00 O ATOM 0 H GLY A 54 1.727 2.262 7.366 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.395 0.761 9.438 1.00 0.00 H new ATOM 0 HA3 GLY A 54 1.945 2.199 10.333 1.00 0.00 H new ATOM 782 N LYS A 55 -0.212 0.620 10.231 1.00 0.00 N ATOM 783 CA LYS A 55 -1.653 0.223 10.192 1.00 0.00 C ATOM 784 C LYS A 55 -2.503 1.351 10.780 1.00 0.00 C ATOM 785 O LYS A 55 -2.603 1.499 11.982 1.00 0.00 O ATOM 786 CB LYS A 55 -1.899 -1.058 11.010 1.00 0.00 C ATOM 787 CG LYS A 55 -0.733 -1.333 11.964 1.00 0.00 C ATOM 788 CD LYS A 55 -1.172 -2.341 13.028 1.00 0.00 C ATOM 789 CE LYS A 55 -0.697 -1.869 14.404 1.00 0.00 C ATOM 790 NZ LYS A 55 -1.705 -0.939 14.986 1.00 0.00 N ATOM 0 H LYS A 55 0.294 0.323 11.065 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.927 0.035 9.154 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.823 -0.958 11.579 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.029 -1.905 10.336 1.00 0.00 H new ATOM 0 HG2 LYS A 55 0.121 -1.722 11.409 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.410 -0.406 12.437 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.257 -2.444 13.021 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.757 -3.324 12.806 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.552 -2.725 15.064 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.267 -1.368 14.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -1.382 -0.618 15.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -1.822 -0.117 14.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -2.616 -1.431 15.084 1.00 0.00 H new ATOM 804 N CYS A 56 -3.116 2.144 9.942 1.00 0.00 N ATOM 805 CA CYS A 56 -3.967 3.266 10.443 1.00 0.00 C ATOM 806 C CYS A 56 -4.765 2.807 11.664 1.00 0.00 C ATOM 807 O CYS A 56 -5.853 2.290 11.476 1.00 0.00 O ATOM 808 CB CYS A 56 -4.937 3.701 9.342 1.00 0.00 C ATOM 809 SG CYS A 56 -4.688 5.454 8.969 1.00 0.00 S ATOM 810 OXT CYS A 56 -4.273 2.982 12.768 1.00 0.00 O ATOM 0 H CYS A 56 -3.064 2.063 8.926 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.327 4.103 10.723 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -4.777 3.102 8.445 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.965 3.529 9.661 1.00 0.00 H new