USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=12 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 17 THR OG1 : rot -168:sc= 0.927 USER MOD Set 1.2: A 33 ASN : amide:sc= -0.595 K(o=0.54,f=-5.6!) USER MOD Set 1.3: A 36 ASN : amide:sc= 0.206 K(o=0.54,f=-0.083) USER MOD Set 2.1: A 26 SER OG : rot -26:sc= 0.11 USER MOD Set 2.2: A 49 THR OG1 : rot 180:sc= -3.84! USER MOD Set 2.3: A 51 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 20 TYR OH : rot 130:sc= 0 USER MOD Set 3.2: A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 4.1: A 11 TYR OH : rot 110:sc= -3.83! USER MOD Set 4.2: A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot -10:sc= 0.802 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -5.62! C(o=-5.6!,f=-11!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 160:sc= 0.403 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -4.39! C(o=-4.4!,f=-8.5!) USER MOD Single : A 44 SER OG : rot -77:sc= 1.01 USER MOD Single : A 45 ASN : amide:sc= -0.0778 X(o=-0.078,f=-0.41) USER MOD Single : A 47 THR OG1 : rot -81:sc= 0.626 USER MOD Single : A 52 HIS : no HD1:sc= -8.29! C(o=-8.3!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 4.916 7.703 -0.517 1.00 0.00 N ATOM 59 CA SER A 5 4.544 6.886 -1.707 1.00 0.00 C ATOM 60 C SER A 5 5.018 5.445 -1.498 1.00 0.00 C ATOM 61 O SER A 5 6.064 5.203 -0.929 1.00 0.00 O ATOM 62 CB SER A 5 5.210 7.467 -2.954 1.00 0.00 C ATOM 63 OG SER A 5 6.312 8.275 -2.566 1.00 0.00 O ATOM 0 HA SER A 5 3.462 6.900 -1.836 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.547 6.663 -3.608 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.492 8.060 -3.521 1.00 0.00 H new ATOM 0 HG SER A 5 6.299 8.401 -1.594 1.00 0.00 H new ATOM 69 N VAL A 6 4.255 4.487 -1.949 1.00 0.00 N ATOM 70 CA VAL A 6 4.661 3.063 -1.769 1.00 0.00 C ATOM 71 C VAL A 6 5.091 2.471 -3.105 1.00 0.00 C ATOM 72 O VAL A 6 5.208 1.273 -3.265 1.00 0.00 O ATOM 73 CB VAL A 6 3.476 2.274 -1.231 1.00 0.00 C ATOM 74 CG1 VAL A 6 3.878 0.811 -1.031 1.00 0.00 C ATOM 75 CG2 VAL A 6 3.030 2.870 0.106 1.00 0.00 C ATOM 0 H VAL A 6 3.369 4.628 -2.434 1.00 0.00 H new ATOM 0 HA VAL A 6 5.495 3.011 -1.070 1.00 0.00 H new ATOM 0 HB VAL A 6 2.654 2.327 -1.945 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.027 0.249 -0.646 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.191 0.386 -1.985 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.702 0.754 -0.320 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.181 2.305 0.491 1.00 0.00 H new ATOM 0 HG22 VAL A 6 3.853 2.820 0.819 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.738 3.910 -0.039 1.00 0.00 H new ATOM 85 N ASP A 7 5.325 3.309 -4.057 1.00 0.00 N ATOM 86 CA ASP A 7 5.753 2.826 -5.403 1.00 0.00 C ATOM 87 C ASP A 7 4.730 1.819 -5.938 1.00 0.00 C ATOM 88 O ASP A 7 4.618 0.712 -5.449 1.00 0.00 O ATOM 89 CB ASP A 7 7.126 2.158 -5.293 1.00 0.00 C ATOM 90 CG ASP A 7 7.575 1.682 -6.676 1.00 0.00 C ATOM 91 OD1 ASP A 7 7.844 2.527 -7.514 1.00 0.00 O ATOM 92 OD2 ASP A 7 7.645 0.480 -6.874 1.00 0.00 O ATOM 0 H ASP A 7 5.240 4.322 -3.970 1.00 0.00 H new ATOM 0 HA ASP A 7 5.816 3.671 -6.088 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.852 2.861 -4.885 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.078 1.314 -4.604 1.00 0.00 H new ATOM 97 N CYS A 8 3.984 2.197 -6.940 1.00 0.00 N ATOM 98 CA CYS A 8 2.963 1.271 -7.512 1.00 0.00 C ATOM 99 C CYS A 8 3.231 1.082 -9.010 1.00 0.00 C ATOM 100 O CYS A 8 2.320 1.068 -9.814 1.00 0.00 O ATOM 101 CB CYS A 8 1.576 1.886 -7.337 1.00 0.00 C ATOM 102 SG CYS A 8 0.976 1.545 -5.674 1.00 0.00 S ATOM 0 H CYS A 8 4.037 3.111 -7.390 1.00 0.00 H new ATOM 0 HA CYS A 8 3.016 0.310 -7.000 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.619 2.962 -7.506 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.888 1.474 -8.075 1.00 0.00 H new ATOM 107 N SER A 9 4.473 0.956 -9.398 1.00 0.00 N ATOM 108 CA SER A 9 4.784 0.793 -10.849 1.00 0.00 C ATOM 109 C SER A 9 4.803 -0.689 -11.230 1.00 0.00 C ATOM 110 O SER A 9 5.344 -1.065 -12.251 1.00 0.00 O ATOM 111 CB SER A 9 6.152 1.410 -11.147 1.00 0.00 C ATOM 112 OG SER A 9 6.151 1.942 -12.465 1.00 0.00 O ATOM 0 H SER A 9 5.282 0.959 -8.777 1.00 0.00 H new ATOM 0 HA SER A 9 4.013 1.297 -11.432 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.374 2.196 -10.425 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.933 0.656 -11.047 1.00 0.00 H new ATOM 0 HG SER A 9 7.026 2.339 -12.658 1.00 0.00 H new ATOM 118 N GLU A 10 4.224 -1.537 -10.426 1.00 0.00 N ATOM 119 CA GLU A 10 4.230 -2.991 -10.766 1.00 0.00 C ATOM 120 C GLU A 10 2.981 -3.675 -10.209 1.00 0.00 C ATOM 121 O GLU A 10 2.892 -4.885 -10.151 1.00 0.00 O ATOM 122 CB GLU A 10 5.478 -3.627 -10.167 1.00 0.00 C ATOM 123 CG GLU A 10 5.367 -3.680 -8.639 1.00 0.00 C ATOM 124 CD GLU A 10 6.031 -2.441 -8.037 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.011 -1.408 -8.687 1.00 0.00 O ATOM 126 OE2 GLU A 10 6.548 -2.545 -6.938 1.00 0.00 O ATOM 0 H GLU A 10 3.751 -1.292 -9.556 1.00 0.00 H new ATOM 0 HA GLU A 10 4.232 -3.111 -11.849 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.608 -4.634 -10.564 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.360 -3.055 -10.455 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.319 -3.725 -8.341 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.846 -4.583 -8.260 1.00 0.00 H new ATOM 133 N TYR A 11 2.022 -2.906 -9.796 1.00 0.00 N ATOM 134 CA TYR A 11 0.779 -3.486 -9.236 1.00 0.00 C ATOM 135 C TYR A 11 -0.347 -3.384 -10.274 1.00 0.00 C ATOM 136 O TYR A 11 -0.256 -2.621 -11.215 1.00 0.00 O ATOM 137 CB TYR A 11 0.429 -2.719 -7.958 1.00 0.00 C ATOM 138 CG TYR A 11 1.371 -3.171 -6.866 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.105 -4.341 -6.145 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.525 -2.428 -6.593 1.00 0.00 C ATOM 141 CE1 TYR A 11 1.995 -4.768 -5.151 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.411 -2.853 -5.596 1.00 0.00 C ATOM 143 CZ TYR A 11 3.146 -4.023 -4.877 1.00 0.00 C ATOM 144 OH TYR A 11 4.022 -4.447 -3.900 1.00 0.00 O ATOM 0 H TYR A 11 2.047 -1.887 -9.823 1.00 0.00 H new ATOM 0 HA TYR A 11 0.915 -4.540 -8.995 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.522 -1.645 -8.121 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.605 -2.909 -7.671 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.214 -4.914 -6.355 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.732 -1.527 -7.151 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.792 -5.672 -4.597 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.299 -2.277 -5.382 1.00 0.00 H new ATOM 0 HH TYR A 11 4.852 -4.758 -4.318 1.00 0.00 H new ATOM 154 N PRO A 12 -1.360 -4.187 -10.082 1.00 0.00 N ATOM 155 CA PRO A 12 -1.450 -5.102 -8.936 1.00 0.00 C ATOM 156 C PRO A 12 -0.728 -6.418 -9.231 1.00 0.00 C ATOM 157 O PRO A 12 -0.484 -6.768 -10.368 1.00 0.00 O ATOM 158 CB PRO A 12 -2.959 -5.337 -8.790 1.00 0.00 C ATOM 159 CG PRO A 12 -3.592 -5.006 -10.170 1.00 0.00 C ATOM 160 CD PRO A 12 -2.511 -4.278 -10.997 1.00 0.00 C ATOM 0 HA PRO A 12 -0.987 -4.701 -8.034 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.165 -6.369 -8.506 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.377 -4.702 -8.009 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.916 -5.916 -10.674 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.474 -4.377 -10.049 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.259 -4.833 -11.901 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.848 -3.291 -11.313 1.00 0.00 H new ATOM 168 N LYS A 13 -0.390 -7.152 -8.205 1.00 0.00 N ATOM 169 CA LYS A 13 0.312 -8.450 -8.409 1.00 0.00 C ATOM 170 C LYS A 13 -0.446 -9.545 -7.651 1.00 0.00 C ATOM 171 O LYS A 13 -0.994 -9.296 -6.595 1.00 0.00 O ATOM 172 CB LYS A 13 1.750 -8.362 -7.882 1.00 0.00 C ATOM 173 CG LYS A 13 2.150 -6.898 -7.665 1.00 0.00 C ATOM 174 CD LYS A 13 3.671 -6.796 -7.533 1.00 0.00 C ATOM 175 CE LYS A 13 4.084 -7.143 -6.102 1.00 0.00 C ATOM 176 NZ LYS A 13 5.566 -7.056 -5.978 1.00 0.00 N ATOM 0 H LYS A 13 -0.571 -6.907 -7.232 1.00 0.00 H new ATOM 0 HA LYS A 13 0.343 -8.684 -9.473 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.835 -8.912 -6.945 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.433 -8.831 -8.590 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.806 -6.289 -8.501 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.670 -6.508 -6.767 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.154 -7.474 -8.237 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.002 -5.788 -7.784 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.609 -6.459 -5.399 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.745 -8.147 -5.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.847 -7.292 -5.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.010 -7.726 -6.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.877 -6.090 -6.204 1.00 0.00 H new ATOM 190 N PRO A 14 -0.465 -10.728 -8.214 1.00 0.00 N ATOM 191 CA PRO A 14 -1.161 -11.885 -7.614 1.00 0.00 C ATOM 192 C PRO A 14 -0.334 -12.499 -6.480 1.00 0.00 C ATOM 193 O PRO A 14 -0.592 -13.601 -6.037 1.00 0.00 O ATOM 194 CB PRO A 14 -1.294 -12.866 -8.781 1.00 0.00 C ATOM 195 CG PRO A 14 -0.193 -12.481 -9.798 1.00 0.00 C ATOM 196 CD PRO A 14 0.191 -11.021 -9.507 1.00 0.00 C ATOM 0 HA PRO A 14 -2.119 -11.617 -7.170 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.168 -13.894 -8.441 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.283 -12.799 -9.234 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.673 -13.136 -9.697 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.556 -12.589 -10.820 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.272 -10.898 -9.443 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.160 -10.352 -10.293 1.00 0.00 H new ATOM 204 N ALA A 15 0.652 -11.794 -6.008 1.00 0.00 N ATOM 205 CA ALA A 15 1.494 -12.330 -4.902 1.00 0.00 C ATOM 206 C ALA A 15 1.890 -11.185 -3.967 1.00 0.00 C ATOM 207 O ALA A 15 2.208 -10.097 -4.402 1.00 0.00 O ATOM 208 CB ALA A 15 2.756 -12.972 -5.483 1.00 0.00 C ATOM 0 H ALA A 15 0.914 -10.866 -6.340 1.00 0.00 H new ATOM 0 HA ALA A 15 0.930 -13.079 -4.346 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.371 -13.364 -4.673 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.475 -13.786 -6.152 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.322 -12.224 -6.039 1.00 0.00 H new ATOM 214 N CYS A 16 1.871 -11.422 -2.685 1.00 0.00 N ATOM 215 CA CYS A 16 2.246 -10.347 -1.722 1.00 0.00 C ATOM 216 C CYS A 16 3.287 -10.882 -0.739 1.00 0.00 C ATOM 217 O CYS A 16 3.167 -11.979 -0.231 1.00 0.00 O ATOM 218 CB CYS A 16 1.003 -9.894 -0.949 1.00 0.00 C ATOM 219 SG CYS A 16 -0.268 -9.344 -2.114 1.00 0.00 S ATOM 0 H CYS A 16 1.612 -12.313 -2.262 1.00 0.00 H new ATOM 0 HA CYS A 16 2.662 -9.501 -2.269 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.622 -10.714 -0.340 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.261 -9.084 -0.267 1.00 0.00 H new ATOM 224 N THR A 17 4.306 -10.115 -0.461 1.00 0.00 N ATOM 225 CA THR A 17 5.346 -10.583 0.495 1.00 0.00 C ATOM 226 C THR A 17 4.675 -10.944 1.820 1.00 0.00 C ATOM 227 O THR A 17 3.469 -11.067 1.897 1.00 0.00 O ATOM 228 CB THR A 17 6.368 -9.467 0.721 1.00 0.00 C ATOM 229 OG1 THR A 17 5.740 -8.382 1.393 1.00 0.00 O ATOM 230 CG2 THR A 17 6.911 -8.996 -0.630 1.00 0.00 C ATOM 0 H THR A 17 4.462 -9.187 -0.854 1.00 0.00 H new ATOM 0 HA THR A 17 5.855 -11.458 0.092 1.00 0.00 H new ATOM 0 HB THR A 17 7.192 -9.839 1.330 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.331 -7.600 1.375 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.639 -8.201 -0.472 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.390 -9.831 -1.141 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.090 -8.620 -1.241 1.00 0.00 H new ATOM 238 N LEU A 18 5.434 -11.120 2.866 1.00 0.00 N ATOM 239 CA LEU A 18 4.808 -11.477 4.168 1.00 0.00 C ATOM 240 C LEU A 18 5.234 -10.486 5.252 1.00 0.00 C ATOM 241 O LEU A 18 4.548 -10.312 6.239 1.00 0.00 O ATOM 242 CB LEU A 18 5.230 -12.891 4.573 1.00 0.00 C ATOM 243 CG LEU A 18 6.756 -12.978 4.612 1.00 0.00 C ATOM 244 CD1 LEU A 18 7.191 -13.814 5.817 1.00 0.00 C ATOM 245 CD2 LEU A 18 7.261 -13.639 3.326 1.00 0.00 C ATOM 0 H LEU A 18 6.450 -11.033 2.876 1.00 0.00 H new ATOM 0 HA LEU A 18 3.724 -11.437 4.058 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.816 -13.139 5.550 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.832 -13.617 3.864 1.00 0.00 H new ATOM 0 HG LEU A 18 7.174 -11.975 4.696 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.279 -13.875 5.844 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.831 -13.346 6.733 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.773 -14.817 5.734 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.349 -13.702 3.352 1.00 0.00 H new ATOM 0 HD22 LEU A 18 6.842 -14.642 3.243 1.00 0.00 H new ATOM 0 HD23 LEU A 18 6.952 -13.045 2.466 1.00 0.00 H new ATOM 257 N GLU A 19 6.353 -9.829 5.086 1.00 0.00 N ATOM 258 CA GLU A 19 6.786 -8.852 6.125 1.00 0.00 C ATOM 259 C GLU A 19 5.582 -7.999 6.518 1.00 0.00 C ATOM 260 O GLU A 19 4.762 -7.653 5.690 1.00 0.00 O ATOM 261 CB GLU A 19 7.907 -7.966 5.575 1.00 0.00 C ATOM 262 CG GLU A 19 7.434 -7.232 4.317 1.00 0.00 C ATOM 263 CD GLU A 19 8.066 -7.875 3.082 1.00 0.00 C ATOM 264 OE1 GLU A 19 8.755 -8.869 3.242 1.00 0.00 O ATOM 265 OE2 GLU A 19 7.853 -7.362 1.996 1.00 0.00 O ATOM 0 H GLU A 19 6.978 -9.926 4.286 1.00 0.00 H new ATOM 0 HA GLU A 19 7.166 -9.380 7.000 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.214 -7.244 6.332 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.781 -8.575 5.342 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.347 -7.274 4.246 1.00 0.00 H new ATOM 0 HG3 GLU A 19 7.709 -6.179 4.373 1.00 0.00 H new ATOM 272 N TYR A 20 5.440 -7.680 7.776 1.00 0.00 N ATOM 273 CA TYR A 20 4.254 -6.883 8.193 1.00 0.00 C ATOM 274 C TYR A 20 4.554 -5.386 8.134 1.00 0.00 C ATOM 275 O TYR A 20 4.827 -4.752 9.135 1.00 0.00 O ATOM 276 CB TYR A 20 3.840 -7.266 9.616 1.00 0.00 C ATOM 277 CG TYR A 20 2.442 -6.751 9.886 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.438 -6.900 8.918 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.153 -6.119 11.100 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.146 -6.418 9.167 1.00 0.00 C ATOM 281 CE2 TYR A 20 0.861 -5.637 11.349 1.00 0.00 C ATOM 282 CZ TYR A 20 -0.141 -5.786 10.382 1.00 0.00 C ATOM 283 OH TYR A 20 -1.414 -5.310 10.628 1.00 0.00 O ATOM 0 H TYR A 20 6.086 -7.933 8.524 1.00 0.00 H new ATOM 0 HA TYR A 20 3.439 -7.102 7.504 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.871 -8.349 9.737 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.541 -6.845 10.337 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.661 -7.387 7.980 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.926 -6.003 11.845 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.627 -6.534 8.422 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.638 -5.150 12.287 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.720 -5.630 11.502 1.00 0.00 H new ATOM 293 N ARG A 21 4.468 -4.814 6.968 1.00 0.00 N ATOM 294 CA ARG A 21 4.702 -3.352 6.824 1.00 0.00 C ATOM 295 C ARG A 21 3.370 -2.725 6.417 1.00 0.00 C ATOM 296 O ARG A 21 3.151 -2.437 5.260 1.00 0.00 O ATOM 297 CB ARG A 21 5.751 -3.097 5.738 1.00 0.00 C ATOM 298 CG ARG A 21 6.898 -4.100 5.884 1.00 0.00 C ATOM 299 CD ARG A 21 8.092 -3.416 6.551 1.00 0.00 C ATOM 300 NE ARG A 21 9.300 -3.588 5.696 1.00 0.00 N ATOM 301 CZ ARG A 21 9.250 -3.283 4.429 1.00 0.00 C ATOM 302 NH1 ARG A 21 8.543 -2.263 4.031 1.00 0.00 N ATOM 303 NH2 ARG A 21 9.910 -3.999 3.561 1.00 0.00 N ATOM 0 H ARG A 21 4.244 -5.301 6.100 1.00 0.00 H new ATOM 0 HA ARG A 21 5.067 -2.922 7.756 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.297 -3.190 4.751 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.132 -2.079 5.819 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.575 -4.954 6.480 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.186 -4.485 4.906 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.884 -2.356 6.697 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.267 -3.845 7.538 1.00 0.00 H new ATOM 0 HE ARG A 21 10.166 -3.944 6.101 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.028 -1.703 4.711 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.504 -2.025 3.040 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.464 -4.796 3.874 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.872 -3.762 2.570 1.00 0.00 H new ATOM 317 N PRO A 22 2.508 -2.566 7.388 1.00 0.00 N ATOM 318 CA PRO A 22 1.148 -2.034 7.176 1.00 0.00 C ATOM 319 C PRO A 22 1.157 -0.590 6.713 1.00 0.00 C ATOM 320 O PRO A 22 1.822 0.244 7.276 1.00 0.00 O ATOM 321 CB PRO A 22 0.485 -2.164 8.554 1.00 0.00 C ATOM 322 CG PRO A 22 1.633 -2.283 9.578 1.00 0.00 C ATOM 323 CD PRO A 22 2.831 -2.856 8.803 1.00 0.00 C ATOM 0 HA PRO A 22 0.620 -2.575 6.391 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.139 -1.296 8.769 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.163 -3.040 8.593 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.875 -1.311 10.008 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.353 -2.937 10.404 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.766 -2.383 9.105 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.945 -3.926 8.976 1.00 0.00 H new ATOM 331 N LEU A 23 0.400 -0.288 5.694 1.00 0.00 N ATOM 332 CA LEU A 23 0.340 1.104 5.212 1.00 0.00 C ATOM 333 C LEU A 23 -1.091 1.584 5.370 1.00 0.00 C ATOM 334 O LEU A 23 -2.009 1.025 4.803 1.00 0.00 O ATOM 335 CB LEU A 23 0.755 1.139 3.754 1.00 0.00 C ATOM 336 CG LEU A 23 2.035 0.329 3.612 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.876 -0.664 2.475 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.196 1.268 3.325 1.00 0.00 C ATOM 0 H LEU A 23 -0.178 -0.953 5.179 1.00 0.00 H new ATOM 0 HA LEU A 23 1.011 1.750 5.778 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.031 0.724 3.124 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.916 2.167 3.428 1.00 0.00 H new ATOM 0 HG LEU A 23 2.235 -0.214 4.536 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.791 -1.246 2.370 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.043 -1.333 2.690 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.680 -0.127 1.547 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.115 0.690 3.223 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.004 1.811 2.400 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.303 1.976 4.146 1.00 0.00 H new ATOM 350 N CYS A 24 -1.302 2.603 6.146 1.00 0.00 N ATOM 351 CA CYS A 24 -2.699 3.080 6.331 1.00 0.00 C ATOM 352 C CYS A 24 -3.081 3.910 5.122 1.00 0.00 C ATOM 353 O CYS A 24 -2.324 4.745 4.678 1.00 0.00 O ATOM 354 CB CYS A 24 -2.815 3.951 7.581 1.00 0.00 C ATOM 355 SG CYS A 24 -4.485 4.644 7.670 1.00 0.00 S ATOM 0 H CYS A 24 -0.584 3.120 6.653 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.359 2.220 6.443 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.606 3.359 8.472 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.077 4.752 7.550 1.00 0.00 H new ATOM 360 N GLY A 25 -4.240 3.713 4.572 1.00 0.00 N ATOM 361 CA GLY A 25 -4.584 4.538 3.397 1.00 0.00 C ATOM 362 C GLY A 25 -4.546 5.998 3.837 1.00 0.00 C ATOM 363 O GLY A 25 -4.041 6.309 4.893 1.00 0.00 O ATOM 0 H GLY A 25 -4.943 3.038 4.875 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.878 4.363 2.585 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.573 4.276 3.021 1.00 0.00 H new ATOM 367 N SER A 26 -5.087 6.897 3.069 1.00 0.00 N ATOM 368 CA SER A 26 -5.078 8.324 3.505 1.00 0.00 C ATOM 369 C SER A 26 -6.380 8.651 4.236 1.00 0.00 C ATOM 370 O SER A 26 -6.499 9.673 4.881 1.00 0.00 O ATOM 371 CB SER A 26 -4.923 9.241 2.293 1.00 0.00 C ATOM 372 OG SER A 26 -4.752 10.581 2.737 1.00 0.00 O ATOM 0 H SER A 26 -5.531 6.713 2.169 1.00 0.00 H new ATOM 0 HA SER A 26 -4.237 8.482 4.180 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.066 8.931 1.696 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.801 9.167 1.652 1.00 0.00 H new ATOM 0 HG SER A 26 -5.164 10.688 3.620 1.00 0.00 H new ATOM 378 N ASP A 27 -7.360 7.795 4.144 1.00 0.00 N ATOM 379 CA ASP A 27 -8.644 8.073 4.840 1.00 0.00 C ATOM 380 C ASP A 27 -8.578 7.492 6.247 1.00 0.00 C ATOM 381 O ASP A 27 -9.039 8.097 7.192 1.00 0.00 O ATOM 382 CB ASP A 27 -9.798 7.426 4.069 1.00 0.00 C ATOM 383 CG ASP A 27 -9.460 5.964 3.767 1.00 0.00 C ATOM 384 OD1 ASP A 27 -9.416 5.181 4.701 1.00 0.00 O ATOM 385 OD2 ASP A 27 -9.251 5.653 2.605 1.00 0.00 O ATOM 0 H ASP A 27 -7.327 6.921 3.620 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.811 9.149 4.892 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.716 7.484 4.653 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.977 7.968 3.140 1.00 0.00 H new ATOM 390 N ASN A 28 -7.980 6.330 6.372 1.00 0.00 N ATOM 391 CA ASN A 28 -7.831 5.652 7.705 1.00 0.00 C ATOM 392 C ASN A 28 -7.982 4.138 7.542 1.00 0.00 C ATOM 393 O ASN A 28 -8.489 3.464 8.418 1.00 0.00 O ATOM 394 CB ASN A 28 -8.893 6.132 8.699 1.00 0.00 C ATOM 395 CG ASN A 28 -10.280 6.040 8.055 1.00 0.00 C ATOM 396 OD1 ASN A 28 -10.401 5.694 6.897 1.00 0.00 O ATOM 397 ND2 ASN A 28 -11.336 6.338 8.761 1.00 0.00 N ATOM 0 H ASN A 28 -7.580 5.811 5.590 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.841 5.902 8.088 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -8.860 5.524 9.603 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -8.687 7.160 8.998 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -12.264 6.280 8.341 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -11.234 6.628 9.733 1.00 0.00 H new ATOM 404 N LYS A 29 -7.536 3.586 6.450 1.00 0.00 N ATOM 405 CA LYS A 29 -7.650 2.112 6.273 1.00 0.00 C ATOM 406 C LYS A 29 -6.300 1.491 6.615 1.00 0.00 C ATOM 407 O LYS A 29 -5.332 2.191 6.809 1.00 0.00 O ATOM 408 CB LYS A 29 -8.008 1.789 4.821 1.00 0.00 C ATOM 409 CG LYS A 29 -8.632 0.394 4.749 1.00 0.00 C ATOM 410 CD LYS A 29 -10.040 0.493 4.160 1.00 0.00 C ATOM 411 CE LYS A 29 -10.985 1.110 5.192 1.00 0.00 C ATOM 412 NZ LYS A 29 -11.659 2.301 4.598 1.00 0.00 N ATOM 0 H LYS A 29 -7.100 4.087 5.676 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.430 1.714 6.922 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.705 2.532 4.433 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.116 1.833 4.197 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.015 -0.261 4.134 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.673 -0.049 5.744 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.025 1.102 3.256 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.395 -0.496 3.872 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.728 0.377 5.505 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.428 1.400 6.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.302 2.722 5.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.943 3.002 4.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.202 2.010 3.760 1.00 0.00 H new ATOM 426 N THR A 30 -6.214 0.195 6.692 1.00 0.00 N ATOM 427 CA THR A 30 -4.901 -0.427 7.017 1.00 0.00 C ATOM 428 C THR A 30 -4.677 -1.647 6.132 1.00 0.00 C ATOM 429 O THR A 30 -5.395 -2.625 6.208 1.00 0.00 O ATOM 430 CB THR A 30 -4.869 -0.866 8.483 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.821 0.283 9.317 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.626 -1.733 8.723 1.00 0.00 C ATOM 0 H THR A 30 -6.986 -0.456 6.546 1.00 0.00 H new ATOM 0 HA THR A 30 -4.116 0.309 6.843 1.00 0.00 H new ATOM 0 HB THR A 30 -5.764 -1.443 8.716 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.118 0.045 10.220 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.598 -2.048 9.766 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.665 -2.612 8.079 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.730 -1.156 8.495 1.00 0.00 H new ATOM 440 N TYR A 31 -3.676 -1.604 5.305 1.00 0.00 N ATOM 441 CA TYR A 31 -3.385 -2.763 4.425 1.00 0.00 C ATOM 442 C TYR A 31 -2.241 -3.561 5.050 1.00 0.00 C ATOM 443 O TYR A 31 -1.257 -2.998 5.487 1.00 0.00 O ATOM 444 CB TYR A 31 -2.992 -2.244 3.042 1.00 0.00 C ATOM 445 CG TYR A 31 -4.229 -1.725 2.349 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.802 -0.516 2.760 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.805 -2.452 1.300 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.949 -0.032 2.120 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.953 -1.968 0.660 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.524 -0.757 1.071 1.00 0.00 C ATOM 451 OH TYR A 31 -7.655 -0.279 0.440 1.00 0.00 O ATOM 0 H TYR A 31 -3.043 -0.811 5.200 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.257 -3.408 4.320 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.249 -1.451 3.133 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.537 -3.041 2.455 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.359 0.043 3.571 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.364 -3.386 0.984 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.390 0.902 2.436 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.397 -2.528 -0.150 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.924 -0.903 -0.266 1.00 0.00 H new ATOM 461 N GLY A 32 -2.375 -4.862 5.127 1.00 0.00 N ATOM 462 CA GLY A 32 -1.306 -5.690 5.758 1.00 0.00 C ATOM 463 C GLY A 32 0.070 -5.148 5.377 1.00 0.00 C ATOM 464 O GLY A 32 0.873 -4.824 6.228 1.00 0.00 O ATOM 0 H GLY A 32 -3.179 -5.385 4.780 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.421 -5.682 6.842 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.400 -6.727 5.435 1.00 0.00 H new ATOM 468 N ASN A 33 0.351 -5.032 4.110 1.00 0.00 N ATOM 469 CA ASN A 33 1.676 -4.493 3.707 1.00 0.00 C ATOM 470 C ASN A 33 1.548 -3.698 2.414 1.00 0.00 C ATOM 471 O ASN A 33 0.501 -3.183 2.090 1.00 0.00 O ATOM 472 CB ASN A 33 2.683 -5.635 3.530 1.00 0.00 C ATOM 473 CG ASN A 33 2.210 -6.601 2.446 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.251 -6.334 1.749 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.853 -7.725 2.274 1.00 0.00 N ATOM 0 H ASN A 33 -0.273 -5.285 3.344 1.00 0.00 H new ATOM 0 HA ASN A 33 2.037 -3.829 4.492 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.659 -5.229 3.263 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.806 -6.169 4.472 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.550 -8.381 1.554 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.658 -7.947 2.860 1.00 0.00 H new ATOM 482 N LYS A 34 2.620 -3.570 1.694 1.00 0.00 N ATOM 483 CA LYS A 34 2.599 -2.785 0.438 1.00 0.00 C ATOM 484 C LYS A 34 1.823 -3.516 -0.656 1.00 0.00 C ATOM 485 O LYS A 34 1.029 -2.924 -1.348 1.00 0.00 O ATOM 486 CB LYS A 34 4.038 -2.546 -0.019 1.00 0.00 C ATOM 487 CG LYS A 34 4.924 -3.742 0.350 1.00 0.00 C ATOM 488 CD LYS A 34 6.128 -3.802 -0.591 1.00 0.00 C ATOM 489 CE LYS A 34 5.713 -4.455 -1.909 1.00 0.00 C ATOM 490 NZ LYS A 34 6.842 -5.274 -2.435 1.00 0.00 N ATOM 0 H LYS A 34 3.523 -3.983 1.927 1.00 0.00 H new ATOM 0 HA LYS A 34 2.100 -1.834 0.625 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.062 -2.387 -1.097 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.428 -1.640 0.445 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.261 -3.652 1.383 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.351 -4.666 0.282 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.510 -2.798 -0.775 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.936 -4.370 -0.130 1.00 0.00 H new ATOM 0 HE2 LYS A 34 4.835 -5.083 -1.756 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.435 -3.690 -2.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.560 -5.719 -3.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.668 -4.663 -2.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.086 -6.012 -1.745 1.00 0.00 H new ATOM 504 N CYS A 35 2.035 -4.779 -0.843 1.00 0.00 N ATOM 505 CA CYS A 35 1.283 -5.477 -1.914 1.00 0.00 C ATOM 506 C CYS A 35 -0.219 -5.256 -1.709 1.00 0.00 C ATOM 507 O CYS A 35 -0.987 -5.229 -2.651 1.00 0.00 O ATOM 508 CB CYS A 35 1.594 -6.971 -1.871 1.00 0.00 C ATOM 509 SG CYS A 35 0.607 -7.829 -3.123 1.00 0.00 S ATOM 0 H CYS A 35 2.687 -5.355 -0.310 1.00 0.00 H new ATOM 0 HA CYS A 35 1.579 -5.078 -2.884 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.656 -7.138 -2.053 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.373 -7.371 -0.881 1.00 0.00 H new ATOM 514 N ASN A 36 -0.647 -5.104 -0.487 1.00 0.00 N ATOM 515 CA ASN A 36 -2.100 -4.900 -0.224 1.00 0.00 C ATOM 516 C ASN A 36 -2.480 -3.420 -0.384 1.00 0.00 C ATOM 517 O ASN A 36 -3.470 -3.094 -1.010 1.00 0.00 O ATOM 518 CB ASN A 36 -2.422 -5.356 1.202 1.00 0.00 C ATOM 519 CG ASN A 36 -2.635 -6.872 1.221 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.749 -7.341 1.100 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.606 -7.665 1.371 1.00 0.00 N ATOM 0 H ASN A 36 -0.053 -5.112 0.342 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.672 -5.485 -0.944 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.608 -5.085 1.874 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.316 -4.848 1.564 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.739 -8.676 1.386 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.670 -7.272 1.473 1.00 0.00 H new ATOM 528 N PHE A 37 -1.721 -2.522 0.186 1.00 0.00 N ATOM 529 CA PHE A 37 -2.069 -1.073 0.071 1.00 0.00 C ATOM 530 C PHE A 37 -2.055 -0.643 -1.375 1.00 0.00 C ATOM 531 O PHE A 37 -2.944 0.029 -1.865 1.00 0.00 O ATOM 532 CB PHE A 37 -1.057 -0.213 0.829 1.00 0.00 C ATOM 533 CG PHE A 37 -1.501 1.215 0.734 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.802 1.589 1.060 1.00 0.00 C ATOM 535 CD2 PHE A 37 -0.601 2.150 0.248 1.00 0.00 C ATOM 536 CE1 PHE A 37 -3.206 2.924 0.900 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.987 3.481 0.088 1.00 0.00 C ATOM 538 CZ PHE A 37 -2.293 3.876 0.412 1.00 0.00 C ATOM 0 H PHE A 37 -0.879 -2.726 0.724 1.00 0.00 H new ATOM 0 HA PHE A 37 -3.064 -0.939 0.496 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.997 -0.525 1.872 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -0.061 -0.332 0.403 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -3.499 0.854 1.435 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.404 1.847 -0.008 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -4.214 3.219 1.151 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.280 4.207 -0.285 1.00 0.00 H new ATOM 0 HZ PHE A 37 -2.596 4.905 0.288 1.00 0.00 H new ATOM 548 N CYS A 38 -1.036 -1.015 -2.047 1.00 0.00 N ATOM 549 CA CYS A 38 -0.919 -0.622 -3.469 1.00 0.00 C ATOM 550 C CYS A 38 -1.957 -1.385 -4.281 1.00 0.00 C ATOM 551 O CYS A 38 -2.554 -0.845 -5.178 1.00 0.00 O ATOM 552 CB CYS A 38 0.482 -0.908 -4.014 1.00 0.00 C ATOM 553 SG CYS A 38 0.528 -0.418 -5.747 1.00 0.00 S ATOM 0 H CYS A 38 -0.267 -1.578 -1.683 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.093 0.451 -3.549 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.230 -0.357 -3.444 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.720 -1.967 -3.913 1.00 0.00 H new ATOM 558 N ASN A 39 -2.196 -2.634 -3.971 1.00 0.00 N ATOM 559 CA ASN A 39 -3.226 -3.383 -4.740 1.00 0.00 C ATOM 560 C ASN A 39 -4.517 -2.567 -4.722 1.00 0.00 C ATOM 561 O ASN A 39 -5.360 -2.695 -5.587 1.00 0.00 O ATOM 562 CB ASN A 39 -3.467 -4.748 -4.093 1.00 0.00 C ATOM 563 CG ASN A 39 -2.519 -5.776 -4.711 1.00 0.00 C ATOM 564 OD1 ASN A 39 -2.083 -5.619 -5.833 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.180 -6.829 -4.021 1.00 0.00 N ATOM 0 H ASN A 39 -1.729 -3.158 -3.231 1.00 0.00 H new ATOM 0 HA ASN A 39 -2.891 -3.540 -5.765 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.304 -4.687 -3.017 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.502 -5.056 -4.241 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.548 -7.521 -4.424 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.546 -6.961 -3.078 1.00 0.00 H new ATOM 572 N ALA A 40 -4.662 -1.708 -3.751 1.00 0.00 N ATOM 573 CA ALA A 40 -5.879 -0.855 -3.680 1.00 0.00 C ATOM 574 C ALA A 40 -5.659 0.362 -4.580 1.00 0.00 C ATOM 575 O ALA A 40 -6.558 0.835 -5.246 1.00 0.00 O ATOM 576 CB ALA A 40 -6.094 -0.392 -2.238 1.00 0.00 C ATOM 0 H ALA A 40 -3.986 -1.560 -3.001 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.755 -1.415 -4.007 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.985 0.233 -2.186 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.221 -1.261 -1.592 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.228 0.182 -1.907 1.00 0.00 H new ATOM 582 N VAL A 41 -4.455 0.864 -4.605 1.00 0.00 N ATOM 583 CA VAL A 41 -4.143 2.042 -5.465 1.00 0.00 C ATOM 584 C VAL A 41 -4.234 1.631 -6.937 1.00 0.00 C ATOM 585 O VAL A 41 -4.456 2.441 -7.814 1.00 0.00 O ATOM 586 CB VAL A 41 -2.716 2.503 -5.171 1.00 0.00 C ATOM 587 CG1 VAL A 41 -2.377 3.706 -6.052 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.596 2.886 -3.694 1.00 0.00 C ATOM 0 H VAL A 41 -3.668 0.507 -4.063 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.850 2.846 -5.260 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.019 1.694 -5.387 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.359 4.035 -5.843 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.458 3.423 -7.101 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -3.072 4.519 -5.841 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.578 3.215 -3.485 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.292 3.695 -3.470 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.833 2.022 -3.074 1.00 0.00 H new ATOM 598 N VAL A 42 -4.048 0.375 -7.204 1.00 0.00 N ATOM 599 CA VAL A 42 -4.100 -0.124 -8.604 1.00 0.00 C ATOM 600 C VAL A 42 -5.525 -0.553 -8.940 1.00 0.00 C ATOM 601 O VAL A 42 -5.939 -0.535 -10.082 1.00 0.00 O ATOM 602 CB VAL A 42 -3.146 -1.313 -8.744 1.00 0.00 C ATOM 603 CG1 VAL A 42 -1.730 -0.861 -8.404 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.548 -2.423 -7.779 1.00 0.00 C ATOM 0 H VAL A 42 -3.859 -0.341 -6.502 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.798 0.666 -9.292 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.191 -1.686 -9.767 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.046 -1.704 -8.502 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.428 -0.067 -9.087 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.703 -0.489 -7.380 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.863 -3.264 -7.886 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.506 -2.049 -6.756 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.563 -2.751 -8.004 1.00 0.00 H new ATOM 614 N GLU A 43 -6.281 -0.934 -7.951 1.00 0.00 N ATOM 615 CA GLU A 43 -7.674 -1.359 -8.197 1.00 0.00 C ATOM 616 C GLU A 43 -8.599 -0.144 -8.091 1.00 0.00 C ATOM 617 O GLU A 43 -9.759 -0.202 -8.449 1.00 0.00 O ATOM 618 CB GLU A 43 -8.085 -2.387 -7.141 1.00 0.00 C ATOM 619 CG GLU A 43 -7.783 -1.885 -5.750 1.00 0.00 C ATOM 620 CD GLU A 43 -9.069 -1.357 -5.112 1.00 0.00 C ATOM 621 OE1 GLU A 43 -10.102 -1.975 -5.310 1.00 0.00 O ATOM 622 OE2 GLU A 43 -8.998 -0.345 -4.435 1.00 0.00 O ATOM 0 H GLU A 43 -5.986 -0.968 -6.975 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.749 -1.799 -9.191 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -9.150 -2.600 -7.231 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.557 -3.324 -7.316 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.366 -2.689 -5.143 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.033 -1.095 -5.791 1.00 0.00 H new ATOM 629 N SER A 44 -8.101 0.954 -7.586 1.00 0.00 N ATOM 630 CA SER A 44 -8.963 2.164 -7.441 1.00 0.00 C ATOM 631 C SER A 44 -8.511 3.257 -8.411 1.00 0.00 C ATOM 632 O SER A 44 -8.673 4.431 -8.149 1.00 0.00 O ATOM 633 CB SER A 44 -8.860 2.689 -6.009 1.00 0.00 C ATOM 634 OG SER A 44 -7.506 3.021 -5.728 1.00 0.00 O ATOM 0 H SER A 44 -7.138 1.065 -7.269 1.00 0.00 H new ATOM 0 HA SER A 44 -9.994 1.893 -7.666 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.495 3.566 -5.884 1.00 0.00 H new ATOM 0 HB3 SER A 44 -9.215 1.935 -5.306 1.00 0.00 H new ATOM 0 HG SER A 44 -6.996 2.201 -5.560 1.00 0.00 H new ATOM 640 N ASN A 45 -7.948 2.885 -9.528 1.00 0.00 N ATOM 641 CA ASN A 45 -7.488 3.908 -10.511 1.00 0.00 C ATOM 642 C ASN A 45 -6.365 4.744 -9.891 1.00 0.00 C ATOM 643 O ASN A 45 -5.970 5.763 -10.423 1.00 0.00 O ATOM 644 CB ASN A 45 -8.656 4.823 -10.893 1.00 0.00 C ATOM 645 CG ASN A 45 -9.415 4.217 -12.075 1.00 0.00 C ATOM 646 OD1 ASN A 45 -8.822 3.864 -13.076 1.00 0.00 O ATOM 647 ND2 ASN A 45 -10.710 4.079 -12.001 1.00 0.00 N ATOM 0 H ASN A 45 -7.786 1.916 -9.803 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.118 3.406 -11.405 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.326 4.948 -10.043 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.285 5.814 -11.155 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -11.225 3.675 -12.783 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -11.207 4.375 -11.161 1.00 0.00 H new ATOM 654 N GLY A 46 -5.846 4.319 -8.772 1.00 0.00 N ATOM 655 CA GLY A 46 -4.745 5.084 -8.116 1.00 0.00 C ATOM 656 C GLY A 46 -5.312 6.336 -7.451 1.00 0.00 C ATOM 657 O GLY A 46 -4.614 7.303 -7.225 1.00 0.00 O ATOM 0 H GLY A 46 -6.137 3.473 -8.282 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.248 4.460 -7.373 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.993 5.362 -8.854 1.00 0.00 H new ATOM 661 N THR A 47 -6.574 6.322 -7.128 1.00 0.00 N ATOM 662 CA THR A 47 -7.187 7.508 -6.468 1.00 0.00 C ATOM 663 C THR A 47 -7.036 7.374 -4.952 1.00 0.00 C ATOM 664 O THR A 47 -7.251 8.312 -4.211 1.00 0.00 O ATOM 665 CB THR A 47 -8.672 7.582 -6.833 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.360 6.499 -6.222 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.829 7.499 -8.351 1.00 0.00 C ATOM 0 H THR A 47 -7.208 5.540 -7.292 1.00 0.00 H new ATOM 0 HA THR A 47 -6.687 8.416 -6.805 1.00 0.00 H new ATOM 0 HB THR A 47 -9.090 8.525 -6.479 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.235 5.688 -6.758 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.886 7.552 -8.611 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.299 8.329 -8.818 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.414 6.557 -8.709 1.00 0.00 H new ATOM 675 N LEU A 48 -6.660 6.213 -4.486 1.00 0.00 N ATOM 676 CA LEU A 48 -6.489 6.011 -3.028 1.00 0.00 C ATOM 677 C LEU A 48 -5.118 6.543 -2.608 1.00 0.00 C ATOM 678 O LEU A 48 -4.102 6.196 -3.179 1.00 0.00 O ATOM 679 CB LEU A 48 -6.585 4.512 -2.726 1.00 0.00 C ATOM 680 CG LEU A 48 -5.951 4.209 -1.368 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.792 4.842 -0.267 1.00 0.00 C ATOM 682 CD2 LEU A 48 -5.893 2.695 -1.160 1.00 0.00 C ATOM 0 H LEU A 48 -6.464 5.394 -5.061 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.263 6.544 -2.476 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.629 4.199 -2.727 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.081 3.943 -3.507 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.941 4.618 -1.336 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -6.343 4.628 0.703 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.835 5.921 -0.417 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.801 4.431 -0.298 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -5.441 2.478 -0.192 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.902 2.285 -1.190 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -5.294 2.242 -1.950 1.00 0.00 H new ATOM 694 N THR A 49 -5.081 7.370 -1.605 1.00 0.00 N ATOM 695 CA THR A 49 -3.778 7.912 -1.139 1.00 0.00 C ATOM 696 C THR A 49 -3.439 7.282 0.212 1.00 0.00 C ATOM 697 O THR A 49 -4.189 6.491 0.739 1.00 0.00 O ATOM 698 CB THR A 49 -3.879 9.432 -0.994 1.00 0.00 C ATOM 699 OG1 THR A 49 -5.032 9.758 -0.232 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.982 10.072 -2.379 1.00 0.00 C ATOM 0 H THR A 49 -5.897 7.695 -1.087 1.00 0.00 H new ATOM 0 HA THR A 49 -2.996 7.677 -1.861 1.00 0.00 H new ATOM 0 HB THR A 49 -2.991 9.809 -0.487 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.097 10.731 -0.137 1.00 0.00 H new ATOM 0 HG21 THR A 49 -4.054 11.155 -2.275 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.096 9.822 -2.962 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.870 9.697 -2.888 1.00 0.00 H new ATOM 708 N LEU A 50 -2.303 7.599 0.761 1.00 0.00 N ATOM 709 CA LEU A 50 -1.897 7.014 2.052 1.00 0.00 C ATOM 710 C LEU A 50 -1.805 8.126 3.106 1.00 0.00 C ATOM 711 O LEU A 50 -1.791 9.297 2.784 1.00 0.00 O ATOM 712 CB LEU A 50 -0.545 6.329 1.794 1.00 0.00 C ATOM 713 CG LEU A 50 0.329 6.246 3.041 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.029 4.933 3.739 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.798 6.265 2.615 1.00 0.00 C ATOM 0 H LEU A 50 -1.631 8.251 0.357 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.612 6.286 2.436 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -0.721 5.323 1.413 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.010 6.875 1.018 1.00 0.00 H new ATOM 0 HG LEU A 50 0.130 7.084 3.709 1.00 0.00 H new ATOM 0 HD11 LEU A 50 0.643 4.849 4.636 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -1.025 4.901 4.016 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.253 4.104 3.067 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.434 6.206 3.498 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.000 5.413 1.965 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.009 7.189 2.077 1.00 0.00 H new ATOM 727 N SER A 51 -1.748 7.770 4.364 1.00 0.00 N ATOM 728 CA SER A 51 -1.667 8.804 5.427 1.00 0.00 C ATOM 729 C SER A 51 -0.347 8.639 6.175 1.00 0.00 C ATOM 730 O SER A 51 0.165 9.568 6.768 1.00 0.00 O ATOM 731 CB SER A 51 -2.838 8.640 6.410 1.00 0.00 C ATOM 732 OG SER A 51 -3.646 9.811 6.392 1.00 0.00 O ATOM 0 H SER A 51 -1.754 6.806 4.696 1.00 0.00 H new ATOM 0 HA SER A 51 -1.720 9.795 4.977 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.435 7.770 6.137 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.459 8.463 7.417 1.00 0.00 H new ATOM 0 HG SER A 51 -4.392 9.703 7.018 1.00 0.00 H new ATOM 738 N HIS A 52 0.212 7.460 6.146 1.00 0.00 N ATOM 739 CA HIS A 52 1.507 7.227 6.848 1.00 0.00 C ATOM 740 C HIS A 52 1.891 5.750 6.742 1.00 0.00 C ATOM 741 O HIS A 52 1.044 4.873 6.660 1.00 0.00 O ATOM 742 CB HIS A 52 1.371 7.609 8.324 1.00 0.00 C ATOM 743 CG HIS A 52 0.318 6.748 8.960 1.00 0.00 C ATOM 744 ND1 HIS A 52 0.477 6.185 10.219 1.00 0.00 N ATOM 745 CD2 HIS A 52 -0.906 6.327 8.514 1.00 0.00 C ATOM 746 CE1 HIS A 52 -0.627 5.459 10.478 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.503 5.515 9.473 1.00 0.00 N ATOM 0 H HIS A 52 -0.173 6.646 5.666 1.00 0.00 H new ATOM 0 HA HIS A 52 2.280 7.840 6.384 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.324 7.477 8.836 1.00 0.00 H new ATOM 0 HB3 HIS A 52 1.103 8.661 8.417 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.343 6.586 7.561 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -0.784 4.900 11.388 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -2.414 5.060 9.419 1.00 0.00 H new ATOM 755 N PHE A 53 3.165 5.465 6.744 1.00 0.00 N ATOM 756 CA PHE A 53 3.615 4.052 6.644 1.00 0.00 C ATOM 757 C PHE A 53 3.422 3.351 7.988 1.00 0.00 C ATOM 758 O PHE A 53 4.108 3.616 8.954 1.00 0.00 O ATOM 759 CB PHE A 53 5.089 4.001 6.258 1.00 0.00 C ATOM 760 CG PHE A 53 5.255 4.479 4.835 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.157 5.843 4.540 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.505 3.556 3.813 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.309 6.285 3.220 1.00 0.00 C ATOM 764 CE2 PHE A 53 5.656 3.999 2.494 1.00 0.00 C ATOM 765 CZ PHE A 53 5.558 5.364 2.198 1.00 0.00 C ATOM 0 H PHE A 53 3.914 6.154 6.811 1.00 0.00 H new ATOM 0 HA PHE A 53 3.023 3.547 5.880 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.674 4.625 6.933 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.467 2.983 6.357 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.964 6.554 5.329 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.581 2.503 4.042 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.234 7.338 2.991 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.848 3.288 1.704 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.675 5.705 1.180 1.00 0.00 H new ATOM 775 N GLY A 54 2.485 2.456 8.041 1.00 0.00 N ATOM 776 CA GLY A 54 2.201 1.711 9.284 1.00 0.00 C ATOM 777 C GLY A 54 0.697 1.488 9.358 1.00 0.00 C ATOM 778 O GLY A 54 -0.044 1.885 8.481 1.00 0.00 O ATOM 0 H GLY A 54 1.890 2.205 7.252 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.729 0.758 9.287 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.548 2.271 10.153 1.00 0.00 H new ATOM 782 N LYS A 55 0.238 0.883 10.401 1.00 0.00 N ATOM 783 CA LYS A 55 -1.184 0.656 10.566 1.00 0.00 C ATOM 784 C LYS A 55 -1.791 1.945 11.131 1.00 0.00 C ATOM 785 O LYS A 55 -1.141 2.682 11.846 1.00 0.00 O ATOM 786 CB LYS A 55 -1.329 -0.486 11.559 1.00 0.00 C ATOM 787 CG LYS A 55 -2.723 -0.464 12.107 1.00 0.00 C ATOM 788 CD LYS A 55 -3.299 -1.882 12.159 1.00 0.00 C ATOM 789 CE LYS A 55 -3.019 -2.498 13.530 1.00 0.00 C ATOM 790 NZ LYS A 55 -1.736 -3.256 13.483 1.00 0.00 N ATOM 0 H LYS A 55 0.818 0.530 11.163 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.687 0.403 9.633 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.129 -1.440 11.071 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -0.603 -0.382 12.365 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -2.721 -0.029 13.106 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -3.355 0.170 11.485 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -4.373 -1.857 11.973 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -2.854 -2.495 11.376 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -2.964 -1.716 14.287 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -3.835 -3.161 13.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -1.546 -3.675 14.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -1.805 -4.012 12.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -0.961 -2.611 13.229 1.00 0.00 H new ATOM 804 N CYS A 56 -3.015 2.228 10.816 1.00 0.00 N ATOM 805 CA CYS A 56 -3.644 3.474 11.335 1.00 0.00 C ATOM 806 C CYS A 56 -3.999 3.292 12.810 1.00 0.00 C ATOM 807 O CYS A 56 -3.878 4.252 13.551 1.00 0.00 O ATOM 808 CB CYS A 56 -4.911 3.780 10.537 1.00 0.00 C ATOM 809 SG CYS A 56 -4.659 5.292 9.576 1.00 0.00 S ATOM 810 OXT CYS A 56 -4.387 2.193 13.175 1.00 0.00 O ATOM 0 H CYS A 56 -3.612 1.653 10.221 1.00 0.00 H new ATOM 0 HA CYS A 56 -2.943 4.303 11.231 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.147 2.948 9.873 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.759 3.900 11.211 1.00 0.00 H new