USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 365 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 33 ASN : amide:sc= -0.328 K(o=-0.24,f=-3.3!) USER MOD Set 1.2: A 36 ASN : amide:sc= 0.0898 X(o=-0.24,f=-0.42) USER MOD Single : A 5 SER OG : rot 48:sc= 0.268 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : 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= 0.0821 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN :FLIP amide:sc= -0.656 F(o=-1.3,f=-0.66) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= -0.258 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -2.66 K(o=-2.7,f=-6.2!) USER MOD Single : A 44 SER OG : rot -35:sc= -0.98 USER MOD Single : A 45 ASN : amide:sc= -0.0975 K(o=-0.098,f=-0.72) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HD1:sc= -2.6 X(o=-2.6,f=-2.8!) USER MOD Single : A 55 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.103) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 5.767 6.590 4.376 1.00 0.00 N ATOM 59 CA SER A 5 6.277 5.535 3.517 1.00 0.00 C ATOM 60 C SER A 5 5.991 4.162 4.137 1.00 0.00 C ATOM 61 O SER A 5 6.848 3.597 4.821 1.00 0.00 O ATOM 62 CB SER A 5 7.757 5.705 3.217 1.00 0.00 C ATOM 63 OG SER A 5 8.517 5.847 4.405 1.00 0.00 O ATOM 0 HA SER A 5 5.755 5.604 2.563 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.116 4.843 2.655 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.902 6.581 2.584 1.00 0.00 H new ATOM 0 HG SER A 5 8.255 5.154 5.046 1.00 0.00 H new ATOM 69 N VAL A 6 4.977 3.504 3.580 1.00 0.00 N ATOM 70 CA VAL A 6 4.796 2.067 3.759 1.00 0.00 C ATOM 71 C VAL A 6 5.999 1.306 3.221 1.00 0.00 C ATOM 72 O VAL A 6 6.819 1.843 2.479 1.00 0.00 O ATOM 73 CB VAL A 6 3.458 1.631 3.119 1.00 0.00 C ATOM 74 CG1 VAL A 6 3.183 0.145 3.302 1.00 0.00 C ATOM 75 CG2 VAL A 6 2.297 2.468 3.630 1.00 0.00 C ATOM 0 H VAL A 6 4.265 3.946 2.998 1.00 0.00 H new ATOM 0 HA VAL A 6 4.738 1.825 4.820 1.00 0.00 H new ATOM 0 HB VAL A 6 3.555 1.807 2.048 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.232 -0.109 2.834 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.982 -0.433 2.837 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.138 -0.088 4.366 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.373 2.134 3.159 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.215 2.355 4.711 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.470 3.516 3.387 1.00 0.00 H new ATOM 85 N ASP A 7 6.046 0.014 3.540 1.00 0.00 N ATOM 86 CA ASP A 7 7.174 -0.821 3.151 1.00 0.00 C ATOM 87 C ASP A 7 6.710 -1.945 2.228 1.00 0.00 C ATOM 88 O ASP A 7 5.574 -2.411 2.328 1.00 0.00 O ATOM 89 CB ASP A 7 7.968 -1.297 4.364 1.00 0.00 C ATOM 90 CG ASP A 7 9.384 -0.755 4.407 1.00 0.00 C ATOM 91 OD1 ASP A 7 10.057 -0.882 3.361 1.00 0.00 O ATOM 92 OD2 ASP A 7 9.813 -0.178 5.417 1.00 0.00 O ATOM 0 H ASP A 7 5.319 -0.473 4.064 1.00 0.00 H new ATOM 0 HA ASP A 7 7.878 -0.222 2.574 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.444 -0.998 5.272 1.00 0.00 H new ATOM 0 HB3 ASP A 7 8.004 -2.386 4.361 1.00 0.00 H new ATOM 97 N CYS A 8 7.515 -2.217 1.204 1.00 0.00 N ATOM 98 CA CYS A 8 7.042 -2.978 0.049 1.00 0.00 C ATOM 99 C CYS A 8 8.104 -3.985 -0.385 1.00 0.00 C ATOM 100 O CYS A 8 8.210 -4.327 -1.564 1.00 0.00 O ATOM 101 CB CYS A 8 6.643 -2.055 -1.099 1.00 0.00 C ATOM 102 SG CYS A 8 5.421 -0.792 -0.661 1.00 0.00 S ATOM 0 H CYS A 8 8.491 -1.925 1.149 1.00 0.00 H new ATOM 0 HA CYS A 8 6.147 -3.528 0.340 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.537 -1.560 -1.478 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.245 -2.661 -1.913 1.00 0.00 H new ATOM 107 N SER A 9 9.074 -4.188 0.510 1.00 0.00 N ATOM 108 CA SER A 9 10.245 -4.988 0.196 1.00 0.00 C ATOM 109 C SER A 9 9.861 -6.432 -0.114 1.00 0.00 C ATOM 110 O SER A 9 10.702 -7.218 -0.565 1.00 0.00 O ATOM 111 CB SER A 9 11.285 -4.924 1.310 1.00 0.00 C ATOM 112 OG SER A 9 12.480 -4.309 0.867 1.00 0.00 O ATOM 0 H SER A 9 9.065 -3.807 1.456 1.00 0.00 H new ATOM 0 HA SER A 9 10.698 -4.562 -0.699 1.00 0.00 H new ATOM 0 HB2 SER A 9 10.880 -4.368 2.156 1.00 0.00 H new ATOM 0 HB3 SER A 9 11.503 -5.931 1.665 1.00 0.00 H new ATOM 0 HG SER A 9 13.126 -4.281 1.603 1.00 0.00 H new ATOM 118 N GLU A 10 8.697 -6.839 0.382 1.00 0.00 N ATOM 119 CA GLU A 10 8.382 -8.258 0.533 1.00 0.00 C ATOM 120 C GLU A 10 7.294 -8.664 -0.451 1.00 0.00 C ATOM 121 O GLU A 10 6.429 -9.485 -0.149 1.00 0.00 O ATOM 122 CB GLU A 10 7.936 -8.468 1.987 1.00 0.00 C ATOM 123 CG GLU A 10 8.543 -7.844 3.108 1.00 0.00 C ATOM 124 CD GLU A 10 8.365 -6.360 3.255 1.00 0.00 C ATOM 125 OE1 GLU A 10 7.171 -6.013 3.085 1.00 0.00 O ATOM 126 OE2 GLU A 10 9.292 -5.561 3.169 1.00 0.00 O ATOM 0 H GLU A 10 7.956 -6.208 0.686 1.00 0.00 H new ATOM 0 HA GLU A 10 9.250 -8.881 0.316 1.00 0.00 H new ATOM 0 HB2 GLU A 10 6.881 -8.195 2.023 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.994 -9.541 2.170 1.00 0.00 H new ATOM 0 HG2 GLU A 10 8.156 -8.320 4.009 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.612 -8.053 3.071 1.00 0.00 H new ATOM 133 N TYR A 11 7.348 -8.069 -1.641 1.00 0.00 N ATOM 134 CA TYR A 11 6.246 -8.193 -2.594 1.00 0.00 C ATOM 135 C TYR A 11 6.806 -8.462 -3.997 1.00 0.00 C ATOM 136 O TYR A 11 7.961 -8.118 -4.265 1.00 0.00 O ATOM 137 CB TYR A 11 5.368 -6.930 -2.582 1.00 0.00 C ATOM 138 CG TYR A 11 4.612 -6.722 -1.277 1.00 0.00 C ATOM 139 CD1 TYR A 11 5.303 -6.305 -0.138 1.00 0.00 C ATOM 140 CD2 TYR A 11 3.329 -7.249 -1.107 1.00 0.00 C ATOM 141 CE1 TYR A 11 4.699 -6.300 1.115 1.00 0.00 C ATOM 142 CE2 TYR A 11 2.722 -7.291 0.149 1.00 0.00 C ATOM 143 CZ TYR A 11 3.400 -6.773 1.252 1.00 0.00 C ATOM 144 OH TYR A 11 2.900 -6.902 2.522 1.00 0.00 O ATOM 0 H TYR A 11 8.132 -7.503 -1.966 1.00 0.00 H new ATOM 0 HA TYR A 11 5.616 -9.033 -2.301 1.00 0.00 H new ATOM 0 HB2 TYR A 11 5.997 -6.060 -2.770 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.651 -6.989 -3.401 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.328 -5.979 -0.232 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.796 -7.632 -1.965 1.00 0.00 H new ATOM 0 HE1 TYR A 11 5.237 -5.931 1.976 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.738 -7.720 0.265 1.00 0.00 H new ATOM 0 HH TYR A 11 1.982 -7.241 2.479 1.00 0.00 H new ATOM 154 N PRO A 12 6.073 -9.198 -4.838 1.00 0.00 N ATOM 155 CA PRO A 12 4.619 -9.356 -4.674 1.00 0.00 C ATOM 156 C PRO A 12 4.328 -10.692 -4.017 1.00 0.00 C ATOM 157 O PRO A 12 5.228 -11.496 -3.767 1.00 0.00 O ATOM 158 CB PRO A 12 4.229 -9.080 -6.122 1.00 0.00 C ATOM 159 CG PRO A 12 5.463 -9.356 -6.966 1.00 0.00 C ATOM 160 CD PRO A 12 6.596 -9.747 -6.033 1.00 0.00 C ATOM 0 HA PRO A 12 4.041 -8.722 -4.002 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.400 -9.718 -6.428 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.899 -8.048 -6.244 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.265 -10.156 -7.680 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.734 -8.473 -7.544 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.745 -10.825 -5.975 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.552 -9.308 -6.319 1.00 0.00 H new ATOM 168 N LYS A 13 3.090 -10.833 -3.541 1.00 0.00 N ATOM 169 CA LYS A 13 2.676 -12.037 -2.837 1.00 0.00 C ATOM 170 C LYS A 13 1.696 -12.840 -3.697 1.00 0.00 C ATOM 171 O LYS A 13 1.274 -12.356 -4.757 1.00 0.00 O ATOM 172 CB LYS A 13 2.006 -11.715 -1.500 1.00 0.00 C ATOM 173 CG LYS A 13 2.946 -11.090 -0.469 1.00 0.00 C ATOM 174 CD LYS A 13 2.670 -11.555 0.948 1.00 0.00 C ATOM 175 CE LYS A 13 3.746 -11.264 1.914 1.00 0.00 C ATOM 176 NZ LYS A 13 4.178 -12.467 2.637 1.00 0.00 N ATOM 0 H LYS A 13 2.360 -10.126 -3.633 1.00 0.00 H new ATOM 0 HA LYS A 13 3.576 -12.620 -2.642 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.173 -11.034 -1.677 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.586 -12.631 -1.085 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.976 -11.333 -0.731 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.854 -10.005 -0.513 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.750 -11.085 1.297 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.494 -12.631 0.935 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.598 -10.832 1.388 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.400 -10.517 2.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.935 -12.217 3.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.372 -12.866 3.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.533 -13.171 1.959 1.00 0.00 H new ATOM 190 N PRO A 14 1.493 -14.134 -3.421 1.00 0.00 N ATOM 191 CA PRO A 14 0.482 -14.944 -4.111 1.00 0.00 C ATOM 192 C PRO A 14 -0.718 -15.135 -3.203 1.00 0.00 C ATOM 193 O PRO A 14 -1.505 -16.068 -3.369 1.00 0.00 O ATOM 194 CB PRO A 14 1.391 -16.114 -4.479 1.00 0.00 C ATOM 195 CG PRO A 14 2.538 -16.097 -3.483 1.00 0.00 C ATOM 196 CD PRO A 14 2.389 -14.867 -2.603 1.00 0.00 C ATOM 0 HA PRO A 14 -0.044 -14.581 -4.994 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.848 -17.058 -4.430 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.761 -16.012 -5.499 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.527 -17.002 -2.875 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.494 -16.076 -4.006 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.975 -15.096 -1.621 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.333 -14.348 -2.438 1.00 0.00 H new ATOM 204 N ALA A 15 -0.905 -14.191 -2.283 1.00 0.00 N ATOM 205 CA ALA A 15 -2.129 -14.133 -1.492 1.00 0.00 C ATOM 206 C ALA A 15 -2.134 -12.888 -0.613 1.00 0.00 C ATOM 207 O ALA A 15 -1.100 -12.267 -0.378 1.00 0.00 O ATOM 208 CB ALA A 15 -2.275 -15.399 -0.654 1.00 0.00 C ATOM 0 H ALA A 15 -0.227 -13.460 -2.069 1.00 0.00 H new ATOM 0 HA ALA A 15 -2.983 -14.072 -2.166 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.192 -15.344 -0.068 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.316 -16.268 -1.311 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.421 -15.492 0.017 1.00 0.00 H new ATOM 214 N CYS A 16 -3.331 -12.504 -0.176 1.00 0.00 N ATOM 215 CA CYS A 16 -3.502 -11.266 0.572 1.00 0.00 C ATOM 216 C CYS A 16 -4.496 -11.462 1.711 1.00 0.00 C ATOM 217 O CYS A 16 -5.468 -12.203 1.586 1.00 0.00 O ATOM 218 CB CYS A 16 -3.919 -10.119 -0.347 1.00 0.00 C ATOM 219 SG CYS A 16 -2.738 -9.769 -1.675 1.00 0.00 S ATOM 0 H CYS A 16 -4.191 -13.031 -0.327 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.541 -10.995 1.010 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.887 -10.355 -0.789 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.053 -9.218 0.252 1.00 0.00 H new ATOM 224 N THR A 17 -4.306 -10.684 2.775 1.00 0.00 N ATOM 225 CA THR A 17 -5.313 -10.580 3.825 1.00 0.00 C ATOM 226 C THR A 17 -6.362 -9.536 3.445 1.00 0.00 C ATOM 227 O THR A 17 -6.071 -8.597 2.701 1.00 0.00 O ATOM 228 CB THR A 17 -4.663 -10.235 5.227 1.00 0.00 C ATOM 229 OG1 THR A 17 -3.457 -9.462 4.936 1.00 0.00 O ATOM 230 CG2 THR A 17 -4.365 -11.463 6.088 1.00 0.00 C ATOM 0 H THR A 17 -3.470 -10.121 2.931 1.00 0.00 H new ATOM 0 HA THR A 17 -5.798 -11.551 3.922 1.00 0.00 H new ATOM 0 HB THR A 17 -5.369 -9.665 5.831 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.014 -9.219 5.776 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.921 -11.147 7.032 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.291 -12.003 6.285 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.670 -12.117 5.561 1.00 0.00 H new ATOM 238 N LEU A 18 -7.620 -9.852 3.748 1.00 0.00 N ATOM 239 CA LEU A 18 -8.748 -9.157 3.132 1.00 0.00 C ATOM 240 C LEU A 18 -9.089 -7.897 3.915 1.00 0.00 C ATOM 241 O LEU A 18 -9.741 -6.986 3.407 1.00 0.00 O ATOM 242 CB LEU A 18 -9.908 -10.156 3.019 1.00 0.00 C ATOM 243 CG LEU A 18 -9.550 -11.598 2.703 1.00 0.00 C ATOM 244 CD1 LEU A 18 -10.839 -12.400 2.558 1.00 0.00 C ATOM 245 CD2 LEU A 18 -8.728 -11.689 1.426 1.00 0.00 C ATOM 0 H LEU A 18 -7.883 -10.580 4.412 1.00 0.00 H new ATOM 0 HA LEU A 18 -8.506 -8.809 2.128 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -10.459 -10.142 3.959 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -10.588 -9.799 2.246 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.946 -12.004 3.514 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -10.598 -13.438 2.331 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -11.403 -12.354 3.490 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -11.439 -11.982 1.750 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.485 -12.732 1.223 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -9.302 -11.281 0.594 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.807 -11.119 1.545 1.00 0.00 H new ATOM 257 N GLU A 19 -8.695 -7.884 5.187 1.00 0.00 N ATOM 258 CA GLU A 19 -9.142 -6.846 6.107 1.00 0.00 C ATOM 259 C GLU A 19 -8.676 -5.469 5.617 1.00 0.00 C ATOM 260 O GLU A 19 -7.707 -5.384 4.856 1.00 0.00 O ATOM 261 CB GLU A 19 -8.561 -7.165 7.487 1.00 0.00 C ATOM 262 CG GLU A 19 -7.175 -7.286 7.772 1.00 0.00 C ATOM 263 CD GLU A 19 -6.615 -8.676 7.842 1.00 0.00 C ATOM 264 OE1 GLU A 19 -7.074 -9.626 7.229 1.00 0.00 O ATOM 265 OE2 GLU A 19 -5.530 -8.716 8.462 1.00 0.00 O ATOM 0 H GLU A 19 -8.071 -8.577 5.600 1.00 0.00 H new ATOM 0 HA GLU A 19 -10.230 -6.821 6.161 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.940 -6.395 8.159 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -9.015 -8.107 7.794 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -6.623 -6.736 7.010 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.980 -6.794 8.725 1.00 0.00 H new ATOM 272 N TYR A 20 -9.564 -4.485 5.752 1.00 0.00 N ATOM 273 CA TYR A 20 -9.535 -3.303 4.887 1.00 0.00 C ATOM 274 C TYR A 20 -8.811 -2.156 5.578 1.00 0.00 C ATOM 275 O TYR A 20 -8.988 -1.907 6.769 1.00 0.00 O ATOM 276 CB TYR A 20 -10.956 -2.900 4.459 1.00 0.00 C ATOM 277 CG TYR A 20 -11.015 -1.746 3.478 1.00 0.00 C ATOM 278 CD1 TYR A 20 -10.665 -1.951 2.141 1.00 0.00 C ATOM 279 CD2 TYR A 20 -11.681 -0.559 3.803 1.00 0.00 C ATOM 280 CE1 TYR A 20 -10.800 -0.937 1.197 1.00 0.00 C ATOM 281 CE2 TYR A 20 -11.931 0.421 2.840 1.00 0.00 C ATOM 282 CZ TYR A 20 -11.421 0.253 1.553 1.00 0.00 C ATOM 283 OH TYR A 20 -11.530 1.228 0.601 1.00 0.00 O ATOM 0 H TYR A 20 -10.310 -4.481 6.448 1.00 0.00 H new ATOM 0 HA TYR A 20 -8.981 -3.550 3.981 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -11.446 -3.765 4.012 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.528 -2.634 5.348 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -10.283 -2.913 1.834 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -12.008 -0.397 4.819 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -10.424 -1.075 0.194 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -12.511 1.297 3.089 1.00 0.00 H new ATOM 0 HH TYR A 20 -11.986 2.008 0.982 1.00 0.00 H new ATOM 293 N ARG A 21 -7.839 -1.594 4.862 1.00 0.00 N ATOM 294 CA ARG A 21 -6.935 -0.606 5.429 1.00 0.00 C ATOM 295 C ARG A 21 -6.259 0.174 4.284 1.00 0.00 C ATOM 296 O ARG A 21 -5.178 -0.210 3.831 1.00 0.00 O ATOM 297 CB ARG A 21 -5.870 -1.249 6.325 1.00 0.00 C ATOM 298 CG ARG A 21 -6.361 -1.662 7.705 1.00 0.00 C ATOM 299 CD ARG A 21 -5.257 -1.660 8.706 1.00 0.00 C ATOM 300 NE ARG A 21 -5.645 -2.308 9.951 1.00 0.00 N ATOM 301 CZ ARG A 21 -5.637 -3.631 10.121 1.00 0.00 C ATOM 302 NH1 ARG A 21 -5.448 -4.463 9.102 1.00 0.00 N ATOM 303 NH2 ARG A 21 -5.874 -4.133 11.334 1.00 0.00 N ATOM 0 H ARG A 21 -7.660 -1.811 3.882 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.518 0.070 6.054 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.472 -2.128 5.818 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.044 -0.548 6.444 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.148 -0.982 8.030 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -6.802 -2.657 7.652 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.389 -2.169 8.288 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.956 -0.633 8.911 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.938 -1.721 10.732 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.304 -4.094 8.162 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.447 -5.471 9.260 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.058 -3.507 12.118 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.871 -5.143 11.478 1.00 0.00 H new ATOM 317 N PRO A 22 -7.046 0.998 3.541 1.00 0.00 N ATOM 318 CA PRO A 22 -6.688 1.439 2.195 1.00 0.00 C ATOM 319 C PRO A 22 -5.348 2.163 2.233 1.00 0.00 C ATOM 320 O PRO A 22 -5.029 2.869 3.187 1.00 0.00 O ATOM 321 CB PRO A 22 -7.965 2.156 1.804 1.00 0.00 C ATOM 322 CG PRO A 22 -8.888 2.124 3.006 1.00 0.00 C ATOM 323 CD PRO A 22 -8.054 1.735 4.213 1.00 0.00 C ATOM 0 HA PRO A 22 -6.454 0.710 1.419 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.753 3.184 1.510 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -8.432 1.669 0.948 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.352 3.098 3.159 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.695 1.408 2.851 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.660 2.597 4.751 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -8.608 1.134 4.935 1.00 0.00 H new ATOM 331 N LEU A 23 -4.689 2.178 1.074 1.00 0.00 N ATOM 332 CA LEU A 23 -3.478 2.962 0.890 1.00 0.00 C ATOM 333 C LEU A 23 -3.432 3.541 -0.523 1.00 0.00 C ATOM 334 O LEU A 23 -3.734 2.841 -1.493 1.00 0.00 O ATOM 335 CB LEU A 23 -2.278 2.051 1.220 1.00 0.00 C ATOM 336 CG LEU A 23 -2.232 1.484 2.625 1.00 0.00 C ATOM 337 CD1 LEU A 23 -2.643 0.017 2.648 1.00 0.00 C ATOM 338 CD2 LEU A 23 -0.827 1.635 3.195 1.00 0.00 C ATOM 0 H LEU A 23 -4.979 1.653 0.249 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.450 3.822 1.559 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.276 1.220 0.515 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.362 2.616 1.049 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.940 2.042 3.237 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.599 -0.357 3.671 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.660 -0.082 2.269 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.964 -0.561 2.020 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.798 1.226 4.205 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.119 1.096 2.565 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.557 2.691 3.223 1.00 0.00 H new ATOM 350 N CYS A 24 -3.483 4.880 -0.569 1.00 0.00 N ATOM 351 CA CYS A 24 -3.555 5.579 -1.845 1.00 0.00 C ATOM 352 C CYS A 24 -2.168 5.663 -2.480 1.00 0.00 C ATOM 353 O CYS A 24 -1.176 5.912 -1.793 1.00 0.00 O ATOM 354 CB CYS A 24 -4.197 6.954 -1.700 1.00 0.00 C ATOM 355 SG CYS A 24 -4.677 7.727 -3.266 1.00 0.00 S ATOM 0 H CYS A 24 -3.476 5.486 0.252 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.199 5.006 -2.512 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.080 6.864 -1.068 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.501 7.614 -1.182 1.00 0.00 H new ATOM 360 N GLY A 25 -2.173 5.795 -3.806 1.00 0.00 N ATOM 361 CA GLY A 25 -0.948 6.046 -4.551 1.00 0.00 C ATOM 362 C GLY A 25 -0.964 7.447 -5.152 1.00 0.00 C ATOM 363 O GLY A 25 -1.724 8.315 -4.727 1.00 0.00 O ATOM 0 H GLY A 25 -3.012 5.732 -4.382 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.086 5.937 -3.892 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.840 5.306 -5.343 1.00 0.00 H new ATOM 367 N SER A 26 -0.047 7.677 -6.091 1.00 0.00 N ATOM 368 CA SER A 26 0.225 9.035 -6.559 1.00 0.00 C ATOM 369 C SER A 26 -0.588 9.325 -7.820 1.00 0.00 C ATOM 370 O SER A 26 -1.086 10.441 -7.998 1.00 0.00 O ATOM 371 CB SER A 26 1.711 9.256 -6.789 1.00 0.00 C ATOM 372 OG SER A 26 1.960 10.442 -7.519 1.00 0.00 O ATOM 0 H SER A 26 0.513 6.951 -6.538 1.00 0.00 H new ATOM 0 HA SER A 26 -0.082 9.737 -5.783 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.224 9.306 -5.828 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.126 8.404 -7.328 1.00 0.00 H new ATOM 0 HG SER A 26 2.926 10.551 -7.646 1.00 0.00 H new ATOM 378 N ASP A 27 -0.982 8.253 -8.501 1.00 0.00 N ATOM 379 CA ASP A 27 -2.050 8.317 -9.491 1.00 0.00 C ATOM 380 C ASP A 27 -3.349 8.788 -8.858 1.00 0.00 C ATOM 381 O ASP A 27 -4.228 9.333 -9.527 1.00 0.00 O ATOM 382 CB ASP A 27 -2.172 7.002 -10.263 1.00 0.00 C ATOM 383 CG ASP A 27 -2.623 5.844 -9.385 1.00 0.00 C ATOM 384 OD1 ASP A 27 -1.893 5.454 -8.454 1.00 0.00 O ATOM 385 OD2 ASP A 27 -3.854 5.605 -9.402 1.00 0.00 O ATOM 0 H ASP A 27 -0.575 7.325 -8.384 1.00 0.00 H new ATOM 0 HA ASP A 27 -1.795 9.068 -10.239 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.881 7.130 -11.081 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -1.209 6.758 -10.712 1.00 0.00 H new ATOM 390 N ASN A 28 -3.423 8.672 -7.536 1.00 0.00 N ATOM 391 CA ASN A 28 -4.588 9.109 -6.788 1.00 0.00 C ATOM 392 C ASN A 28 -5.762 8.153 -7.010 1.00 0.00 C ATOM 393 O ASN A 28 -6.896 8.469 -6.635 1.00 0.00 O ATOM 394 CB ASN A 28 -4.924 10.576 -7.041 1.00 0.00 C ATOM 395 CG ASN A 28 -5.975 11.123 -6.094 1.00 0.00 C ATOM 396 OD1 ASN A 28 -7.240 11.043 -6.507 1.00 0.00 O flip ATOM 397 ND2 ASN A 28 -5.647 11.681 -5.037 1.00 0.00 N flip ATOM 0 H ASN A 28 -2.681 8.275 -6.960 1.00 0.00 H new ATOM 0 HA ASN A 28 -4.350 9.063 -5.725 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -4.016 11.171 -6.947 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -5.275 10.689 -8.067 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -4.665 11.717 -4.763 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -6.359 12.104 -4.442 1.00 0.00 H new ATOM 404 N LYS A 29 -5.429 6.896 -7.288 1.00 0.00 N ATOM 405 CA LYS A 29 -6.359 5.788 -7.076 1.00 0.00 C ATOM 406 C LYS A 29 -6.142 5.185 -5.693 1.00 0.00 C ATOM 407 O LYS A 29 -5.039 5.227 -5.148 1.00 0.00 O ATOM 408 CB LYS A 29 -6.183 4.702 -8.136 1.00 0.00 C ATOM 409 CG LYS A 29 -7.131 3.512 -7.974 1.00 0.00 C ATOM 410 CD LYS A 29 -6.980 2.474 -9.069 1.00 0.00 C ATOM 411 CE LYS A 29 -8.228 1.782 -9.441 1.00 0.00 C ATOM 412 NZ LYS A 29 -8.232 1.374 -10.851 1.00 0.00 N ATOM 0 H LYS A 29 -4.521 6.618 -7.661 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.372 6.183 -7.154 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -6.335 5.143 -9.121 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.155 4.341 -8.104 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -6.950 3.041 -7.008 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.159 3.874 -7.964 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.571 2.959 -9.956 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -6.251 1.730 -8.747 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.357 0.903 -8.809 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.077 2.439 -9.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.127 0.892 -11.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -8.135 2.214 -11.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -7.437 0.727 -11.027 1.00 0.00 H new ATOM 426 N THR A 30 -7.129 4.402 -5.258 1.00 0.00 N ATOM 427 CA THR A 30 -7.059 3.751 -3.957 1.00 0.00 C ATOM 428 C THR A 30 -6.707 2.275 -4.119 1.00 0.00 C ATOM 429 O THR A 30 -7.252 1.588 -4.986 1.00 0.00 O ATOM 430 CB THR A 30 -8.412 3.917 -3.147 1.00 0.00 C ATOM 431 OG1 THR A 30 -8.857 5.289 -3.387 1.00 0.00 O ATOM 432 CG2 THR A 30 -8.281 3.607 -1.657 1.00 0.00 C ATOM 0 H THR A 30 -7.980 4.206 -5.786 1.00 0.00 H new ATOM 0 HA THR A 30 -6.271 4.239 -3.383 1.00 0.00 H new ATOM 0 HB THR A 30 -9.145 3.189 -3.494 1.00 0.00 H new ATOM 0 HG1 THR A 30 -9.697 5.449 -2.908 1.00 0.00 H new ATOM 0 HG21 THR A 30 -9.247 3.743 -1.171 1.00 0.00 H new ATOM 0 HG22 THR A 30 -7.951 2.576 -1.527 1.00 0.00 H new ATOM 0 HG23 THR A 30 -7.551 4.281 -1.208 1.00 0.00 H new ATOM 440 N TYR A 31 -5.978 1.752 -3.137 1.00 0.00 N ATOM 441 CA TYR A 31 -5.779 0.313 -3.017 1.00 0.00 C ATOM 442 C TYR A 31 -6.347 -0.183 -1.685 1.00 0.00 C ATOM 443 O TYR A 31 -6.592 0.620 -0.780 1.00 0.00 O ATOM 444 CB TYR A 31 -4.287 -0.051 -3.150 1.00 0.00 C ATOM 445 CG TYR A 31 -3.808 -0.166 -4.585 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.216 -1.243 -5.373 1.00 0.00 C ATOM 447 CD2 TYR A 31 -3.171 0.905 -5.218 1.00 0.00 C ATOM 448 CE1 TYR A 31 -3.927 -1.297 -6.732 1.00 0.00 C ATOM 449 CE2 TYR A 31 -2.888 0.874 -6.584 1.00 0.00 C ATOM 450 CZ TYR A 31 -3.299 -0.220 -7.342 1.00 0.00 C ATOM 451 OH TYR A 31 -3.081 -0.283 -8.690 1.00 0.00 O ATOM 0 H TYR A 31 -5.516 2.304 -2.414 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.312 -0.181 -3.829 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.692 0.705 -2.638 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.107 -0.998 -2.640 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.768 -2.052 -4.918 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.893 1.773 -4.639 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.189 -2.171 -7.309 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.355 1.690 -7.049 1.00 0.00 H new ATOM 0 HH TYR A 31 -2.635 0.537 -8.988 1.00 0.00 H new ATOM 461 N GLY A 32 -6.933 -1.381 -1.749 1.00 0.00 N ATOM 462 CA GLY A 32 -7.753 -1.891 -0.662 1.00 0.00 C ATOM 463 C GLY A 32 -6.920 -2.047 0.606 1.00 0.00 C ATOM 464 O GLY A 32 -7.317 -1.600 1.683 1.00 0.00 O ATOM 0 H GLY A 32 -6.851 -2.012 -2.546 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.585 -1.212 -0.477 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -8.183 -2.853 -0.943 1.00 0.00 H new ATOM 468 N ASN A 33 -5.644 -2.379 0.396 1.00 0.00 N ATOM 469 CA ASN A 33 -4.719 -2.544 1.510 1.00 0.00 C ATOM 470 C ASN A 33 -3.278 -2.566 1.003 1.00 0.00 C ATOM 471 O ASN A 33 -2.952 -1.879 0.030 1.00 0.00 O ATOM 472 CB ASN A 33 -5.098 -3.736 2.383 1.00 0.00 C ATOM 473 CG ASN A 33 -5.077 -5.057 1.635 1.00 0.00 C ATOM 474 OD1 ASN A 33 -5.225 -5.090 0.405 1.00 0.00 O ATOM 475 ND2 ASN A 33 -4.833 -6.144 2.366 1.00 0.00 N ATOM 0 H ASN A 33 -5.235 -2.536 -0.525 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.795 -1.681 2.172 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -4.410 -3.793 3.227 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -6.095 -3.575 2.794 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -4.760 -7.056 1.915 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -4.719 -6.064 3.376 1.00 0.00 H new ATOM 482 N LYS A 34 -2.385 -3.083 1.845 1.00 0.00 N ATOM 483 CA LYS A 34 -0.955 -2.856 1.677 1.00 0.00 C ATOM 484 C LYS A 34 -0.326 -3.986 0.864 1.00 0.00 C ATOM 485 O LYS A 34 0.604 -3.748 0.087 1.00 0.00 O ATOM 486 CB LYS A 34 -0.235 -2.748 3.022 1.00 0.00 C ATOM 487 CG LYS A 34 -0.482 -3.933 3.957 1.00 0.00 C ATOM 488 CD LYS A 34 0.684 -4.902 4.008 1.00 0.00 C ATOM 489 CE LYS A 34 1.986 -4.286 4.321 1.00 0.00 C ATOM 490 NZ LYS A 34 2.534 -4.768 5.596 1.00 0.00 N ATOM 0 H LYS A 34 -2.628 -3.661 2.649 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.842 -1.910 1.147 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.836 -2.657 2.843 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.554 -1.833 3.521 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.682 -3.560 4.962 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -1.376 -4.465 3.631 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.471 -5.666 4.755 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.759 -5.409 3.046 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.691 -4.503 3.519 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.873 -3.203 4.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.450 -4.309 5.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 1.874 -4.538 6.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 2.667 -5.798 5.549 1.00 0.00 H new ATOM 504 N CYS A 35 -1.045 -5.104 0.795 1.00 0.00 N ATOM 505 CA CYS A 35 -0.787 -6.122 -0.217 1.00 0.00 C ATOM 506 C CYS A 35 -0.987 -5.544 -1.613 1.00 0.00 C ATOM 507 O CYS A 35 -0.152 -5.714 -2.499 1.00 0.00 O ATOM 508 CB CYS A 35 -1.657 -7.355 0.011 1.00 0.00 C ATOM 509 SG CYS A 35 -1.116 -8.825 -0.896 1.00 0.00 S ATOM 0 H CYS A 35 -1.812 -5.327 1.430 1.00 0.00 H new ATOM 0 HA CYS A 35 0.252 -6.441 -0.131 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.670 -7.584 1.077 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.682 -7.121 -0.277 1.00 0.00 H new ATOM 514 N ASN A 36 -2.143 -4.911 -1.813 1.00 0.00 N ATOM 515 CA ASN A 36 -2.564 -4.524 -3.156 1.00 0.00 C ATOM 516 C ASN A 36 -1.987 -3.161 -3.523 1.00 0.00 C ATOM 517 O ASN A 36 -1.675 -2.897 -4.684 1.00 0.00 O ATOM 518 CB ASN A 36 -4.076 -4.632 -3.324 1.00 0.00 C ATOM 519 CG ASN A 36 -4.560 -6.063 -3.483 1.00 0.00 C ATOM 520 OD1 ASN A 36 -4.569 -6.606 -4.599 1.00 0.00 O ATOM 521 ND2 ASN A 36 -4.815 -6.726 -2.355 1.00 0.00 N ATOM 0 H ASN A 36 -2.796 -4.659 -1.071 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.153 -5.231 -3.877 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -4.564 -4.184 -2.458 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -4.380 -4.053 -4.196 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -5.029 -7.723 -2.387 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -4.796 -6.237 -1.460 1.00 0.00 H new ATOM 528 N PHE A 37 -1.677 -2.379 -2.496 1.00 0.00 N ATOM 529 CA PHE A 37 -0.850 -1.180 -2.673 1.00 0.00 C ATOM 530 C PHE A 37 0.532 -1.575 -3.167 1.00 0.00 C ATOM 531 O PHE A 37 1.002 -1.084 -4.196 1.00 0.00 O ATOM 532 CB PHE A 37 -0.775 -0.307 -1.409 1.00 0.00 C ATOM 533 CG PHE A 37 0.157 0.867 -1.503 1.00 0.00 C ATOM 534 CD1 PHE A 37 -0.188 1.892 -2.387 1.00 0.00 C ATOM 535 CD2 PHE A 37 1.383 0.923 -0.838 1.00 0.00 C ATOM 536 CE1 PHE A 37 0.681 2.942 -2.639 1.00 0.00 C ATOM 537 CE2 PHE A 37 2.276 1.973 -1.076 1.00 0.00 C ATOM 538 CZ PHE A 37 1.949 2.936 -2.050 1.00 0.00 C ATOM 0 H PHE A 37 -1.981 -2.547 -1.537 1.00 0.00 H new ATOM 0 HA PHE A 37 -1.332 -0.558 -3.427 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -1.775 0.060 -1.179 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -0.465 -0.932 -0.572 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -1.147 1.866 -2.882 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.645 0.148 -0.133 1.00 0.00 H new ATOM 0 HE1 PHE A 37 0.382 3.756 -3.283 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.200 2.044 -0.522 1.00 0.00 H new ATOM 0 HZ PHE A 37 2.681 3.674 -2.343 1.00 0.00 H new ATOM 548 N CYS A 38 1.221 -2.407 -2.389 1.00 0.00 N ATOM 549 CA CYS A 38 2.661 -2.580 -2.562 1.00 0.00 C ATOM 550 C CYS A 38 2.948 -3.532 -3.721 1.00 0.00 C ATOM 551 O CYS A 38 3.932 -3.350 -4.446 1.00 0.00 O ATOM 552 CB CYS A 38 3.328 -3.041 -1.274 1.00 0.00 C ATOM 553 SG CYS A 38 3.692 -1.709 -0.099 1.00 0.00 S ATOM 0 H CYS A 38 0.811 -2.966 -1.641 1.00 0.00 H new ATOM 0 HA CYS A 38 3.093 -1.610 -2.809 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.683 -3.772 -0.787 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.258 -3.552 -1.524 1.00 0.00 H new ATOM 558 N ASN A 39 1.940 -4.327 -4.068 1.00 0.00 N ATOM 559 CA ASN A 39 1.928 -5.037 -5.342 1.00 0.00 C ATOM 560 C ASN A 39 1.944 -4.045 -6.500 1.00 0.00 C ATOM 561 O ASN A 39 2.769 -4.136 -7.405 1.00 0.00 O ATOM 562 CB ASN A 39 0.798 -6.059 -5.409 1.00 0.00 C ATOM 563 CG ASN A 39 1.032 -7.270 -4.524 1.00 0.00 C ATOM 564 OD1 ASN A 39 2.173 -7.546 -4.122 1.00 0.00 O ATOM 565 ND2 ASN A 39 -0.058 -7.910 -4.102 1.00 0.00 N ATOM 0 H ASN A 39 1.121 -4.495 -3.484 1.00 0.00 H new ATOM 0 HA ASN A 39 2.840 -5.627 -5.431 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -0.135 -5.578 -5.116 1.00 0.00 H new ATOM 0 HB3 ASN A 39 0.677 -6.389 -6.441 1.00 0.00 H new ATOM 0 HD21 ASN A 39 0.025 -8.663 -3.419 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -0.975 -7.647 -4.462 1.00 0.00 H new ATOM 572 N ALA A 40 0.904 -3.217 -6.549 1.00 0.00 N ATOM 573 CA ALA A 40 0.685 -2.333 -7.683 1.00 0.00 C ATOM 574 C ALA A 40 1.855 -1.362 -7.840 1.00 0.00 C ATOM 575 O ALA A 40 2.184 -0.954 -8.955 1.00 0.00 O ATOM 576 CB ALA A 40 -0.633 -1.582 -7.524 1.00 0.00 C ATOM 0 H ALA A 40 0.201 -3.142 -5.814 1.00 0.00 H new ATOM 0 HA ALA A 40 0.625 -2.936 -8.589 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.783 -0.925 -8.380 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.454 -2.296 -7.467 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.605 -0.988 -6.611 1.00 0.00 H new ATOM 582 N VAL A 41 2.679 -1.318 -6.791 1.00 0.00 N ATOM 583 CA VAL A 41 3.921 -0.558 -6.834 1.00 0.00 C ATOM 584 C VAL A 41 5.021 -1.371 -7.504 1.00 0.00 C ATOM 585 O VAL A 41 5.693 -0.899 -8.422 1.00 0.00 O ATOM 586 CB VAL A 41 4.294 -0.064 -5.419 1.00 0.00 C ATOM 587 CG1 VAL A 41 5.632 0.664 -5.388 1.00 0.00 C ATOM 588 CG2 VAL A 41 3.194 0.796 -4.818 1.00 0.00 C ATOM 0 H VAL A 41 2.506 -1.798 -5.908 1.00 0.00 H new ATOM 0 HA VAL A 41 3.786 0.333 -7.447 1.00 0.00 H new ATOM 0 HB VAL A 41 4.401 -0.956 -4.802 1.00 0.00 H new ATOM 0 HG11 VAL A 41 5.845 0.990 -4.370 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.420 -0.009 -5.726 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.589 1.532 -6.045 1.00 0.00 H new ATOM 0 HG21 VAL A 41 3.492 1.125 -3.823 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.025 1.666 -5.452 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.275 0.214 -4.748 1.00 0.00 H new ATOM 598 N VAL A 42 5.287 -2.544 -6.937 1.00 0.00 N ATOM 599 CA VAL A 42 6.387 -3.378 -7.397 1.00 0.00 C ATOM 600 C VAL A 42 6.115 -3.948 -8.780 1.00 0.00 C ATOM 601 O VAL A 42 7.038 -4.308 -9.513 1.00 0.00 O ATOM 602 CB VAL A 42 6.722 -4.452 -6.339 1.00 0.00 C ATOM 603 CG1 VAL A 42 5.511 -5.296 -5.960 1.00 0.00 C ATOM 604 CG2 VAL A 42 7.881 -5.330 -6.778 1.00 0.00 C ATOM 0 H VAL A 42 4.756 -2.936 -6.160 1.00 0.00 H new ATOM 0 HA VAL A 42 7.278 -2.761 -7.511 1.00 0.00 H new ATOM 0 HB VAL A 42 7.029 -3.913 -5.443 1.00 0.00 H new ATOM 0 HG11 VAL A 42 5.802 -6.035 -5.213 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.733 -4.652 -5.550 1.00 0.00 H new ATOM 0 HG13 VAL A 42 5.131 -5.805 -6.846 1.00 0.00 H new ATOM 0 HG21 VAL A 42 8.087 -6.073 -6.008 1.00 0.00 H new ATOM 0 HG22 VAL A 42 7.623 -5.835 -7.709 1.00 0.00 H new ATOM 0 HG23 VAL A 42 8.766 -4.713 -6.933 1.00 0.00 H new ATOM 614 N GLU A 43 4.857 -3.863 -9.201 1.00 0.00 N ATOM 615 CA GLU A 43 4.472 -4.240 -10.552 1.00 0.00 C ATOM 616 C GLU A 43 4.689 -3.075 -11.512 1.00 0.00 C ATOM 617 O GLU A 43 4.781 -3.263 -12.725 1.00 0.00 O ATOM 618 CB GLU A 43 2.995 -4.657 -10.517 1.00 0.00 C ATOM 619 CG GLU A 43 2.468 -5.697 -9.708 1.00 0.00 C ATOM 620 CD GLU A 43 1.802 -6.842 -10.411 1.00 0.00 C ATOM 621 OE1 GLU A 43 2.630 -7.611 -10.947 1.00 0.00 O ATOM 622 OE2 GLU A 43 0.608 -7.078 -10.352 1.00 0.00 O ATOM 0 H GLU A 43 4.085 -3.534 -8.621 1.00 0.00 H new ATOM 0 HA GLU A 43 5.084 -5.069 -10.907 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.435 -3.759 -10.255 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.730 -4.910 -11.543 1.00 0.00 H new ATOM 0 HG2 GLU A 43 3.281 -6.099 -9.103 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.746 -5.257 -9.020 1.00 0.00 H new ATOM 629 N SER A 44 4.587 -1.861 -10.971 1.00 0.00 N ATOM 630 CA SER A 44 4.543 -0.665 -11.799 1.00 0.00 C ATOM 631 C SER A 44 5.927 -0.034 -11.919 1.00 0.00 C ATOM 632 O SER A 44 6.062 1.057 -12.488 1.00 0.00 O ATOM 633 CB SER A 44 3.524 0.343 -11.282 1.00 0.00 C ATOM 634 OG SER A 44 4.009 1.036 -10.147 1.00 0.00 O ATOM 0 H SER A 44 4.534 -1.684 -9.968 1.00 0.00 H new ATOM 0 HA SER A 44 4.221 -0.969 -12.795 1.00 0.00 H new ATOM 0 HB2 SER A 44 3.285 1.057 -12.070 1.00 0.00 H new ATOM 0 HB3 SER A 44 2.598 -0.172 -11.027 1.00 0.00 H new ATOM 0 HG SER A 44 4.556 0.431 -9.603 1.00 0.00 H new ATOM 640 N ASN A 45 6.950 -0.846 -11.679 1.00 0.00 N ATOM 641 CA ASN A 45 8.320 -0.468 -12.010 1.00 0.00 C ATOM 642 C ASN A 45 8.793 0.658 -11.100 1.00 0.00 C ATOM 643 O ASN A 45 9.479 1.582 -11.532 1.00 0.00 O ATOM 644 CB ASN A 45 8.470 -0.174 -13.502 1.00 0.00 C ATOM 645 CG ASN A 45 7.737 -1.166 -14.385 1.00 0.00 C ATOM 646 OD1 ASN A 45 6.564 -0.961 -14.731 1.00 0.00 O ATOM 647 ND2 ASN A 45 8.443 -2.216 -14.806 1.00 0.00 N ATOM 0 H ASN A 45 6.858 -1.770 -11.257 1.00 0.00 H new ATOM 0 HA ASN A 45 8.984 -1.311 -11.819 1.00 0.00 H new ATOM 0 HB2 ASN A 45 8.097 0.829 -13.707 1.00 0.00 H new ATOM 0 HB3 ASN A 45 9.529 -0.180 -13.762 1.00 0.00 H new ATOM 0 HD21 ASN A 45 8.020 -2.893 -15.441 1.00 0.00 H new ATOM 0 HD22 ASN A 45 9.406 -2.342 -14.493 1.00 0.00 H new ATOM 654 N GLY A 46 8.514 0.503 -9.807 1.00 0.00 N ATOM 655 CA GLY A 46 9.096 1.381 -8.797 1.00 0.00 C ATOM 656 C GLY A 46 8.657 2.823 -9.028 1.00 0.00 C ATOM 657 O GLY A 46 9.461 3.751 -8.929 1.00 0.00 O ATOM 0 H GLY A 46 7.893 -0.217 -9.437 1.00 0.00 H new ATOM 0 HA2 GLY A 46 8.789 1.056 -7.803 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.183 1.315 -8.832 1.00 0.00 H new ATOM 661 N THR A 47 7.459 2.965 -9.592 1.00 0.00 N ATOM 662 CA THR A 47 6.960 4.269 -9.998 1.00 0.00 C ATOM 663 C THR A 47 5.840 4.731 -9.074 1.00 0.00 C ATOM 664 O THR A 47 5.773 5.902 -8.696 1.00 0.00 O ATOM 665 CB THR A 47 6.493 4.282 -11.511 1.00 0.00 C ATOM 666 OG1 THR A 47 6.479 5.691 -11.915 1.00 0.00 O ATOM 667 CG2 THR A 47 5.150 3.602 -11.763 1.00 0.00 C ATOM 0 H THR A 47 6.820 2.192 -9.776 1.00 0.00 H new ATOM 0 HA THR A 47 7.787 4.974 -9.914 1.00 0.00 H new ATOM 0 HB THR A 47 7.185 3.691 -12.110 1.00 0.00 H new ATOM 0 HG1 THR A 47 6.197 5.760 -12.851 1.00 0.00 H new ATOM 0 HG21 THR A 47 4.908 3.657 -12.824 1.00 0.00 H new ATOM 0 HG22 THR A 47 5.208 2.557 -11.458 1.00 0.00 H new ATOM 0 HG23 THR A 47 4.374 4.105 -11.187 1.00 0.00 H new ATOM 675 N LEU A 48 4.818 3.883 -8.962 1.00 0.00 N ATOM 676 CA LEU A 48 3.671 4.194 -8.119 1.00 0.00 C ATOM 677 C LEU A 48 4.097 4.311 -6.661 1.00 0.00 C ATOM 678 O LEU A 48 4.840 3.481 -6.143 1.00 0.00 O ATOM 679 CB LEU A 48 2.602 3.116 -8.370 1.00 0.00 C ATOM 680 CG LEU A 48 1.476 3.025 -7.352 1.00 0.00 C ATOM 681 CD1 LEU A 48 0.390 4.047 -7.651 1.00 0.00 C ATOM 682 CD2 LEU A 48 0.897 1.615 -7.389 1.00 0.00 C ATOM 0 H LEU A 48 4.763 2.984 -9.441 1.00 0.00 H new ATOM 0 HA LEU A 48 3.240 5.164 -8.368 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.161 3.295 -9.351 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.099 2.147 -8.416 1.00 0.00 H new ATOM 0 HG LEU A 48 1.870 3.240 -6.359 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -0.404 3.962 -6.909 1.00 0.00 H new ATOM 0 HD12 LEU A 48 0.815 5.050 -7.615 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -0.020 3.862 -8.644 1.00 0.00 H new ATOM 0 HD21 LEU A 48 0.088 1.535 -6.663 1.00 0.00 H new ATOM 0 HD22 LEU A 48 0.512 1.406 -8.387 1.00 0.00 H new ATOM 0 HD23 LEU A 48 1.677 0.895 -7.143 1.00 0.00 H new ATOM 694 N THR A 49 3.544 5.316 -5.985 1.00 0.00 N ATOM 695 CA THR A 49 3.978 5.633 -4.627 1.00 0.00 C ATOM 696 C THR A 49 2.845 6.280 -3.843 1.00 0.00 C ATOM 697 O THR A 49 1.915 6.848 -4.410 1.00 0.00 O ATOM 698 CB THR A 49 5.262 6.561 -4.632 1.00 0.00 C ATOM 699 OG1 THR A 49 4.799 7.888 -5.039 1.00 0.00 O ATOM 700 CG2 THR A 49 6.390 6.049 -5.528 1.00 0.00 C ATOM 0 H THR A 49 2.805 5.917 -6.349 1.00 0.00 H new ATOM 0 HA THR A 49 4.250 4.699 -4.135 1.00 0.00 H new ATOM 0 HB THR A 49 5.711 6.577 -3.639 1.00 0.00 H new ATOM 0 HG1 THR A 49 5.558 8.508 -5.058 1.00 0.00 H new ATOM 0 HG21 THR A 49 7.234 6.737 -5.479 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.705 5.063 -5.188 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.036 5.982 -6.557 1.00 0.00 H new ATOM 708 N LEU A 50 3.006 6.308 -2.519 1.00 0.00 N ATOM 709 CA LEU A 50 1.855 6.606 -1.651 1.00 0.00 C ATOM 710 C LEU A 50 1.909 8.052 -1.196 1.00 0.00 C ATOM 711 O LEU A 50 2.901 8.514 -0.632 1.00 0.00 O ATOM 712 CB LEU A 50 1.810 5.538 -0.566 1.00 0.00 C ATOM 713 CG LEU A 50 1.761 5.927 0.893 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.947 4.917 1.697 1.00 0.00 C ATOM 715 CD2 LEU A 50 3.179 6.012 1.448 1.00 0.00 C ATOM 0 H LEU A 50 3.886 6.136 -2.033 1.00 0.00 H new ATOM 0 HA LEU A 50 0.896 6.546 -2.165 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.936 4.917 -0.763 1.00 0.00 H new ATOM 0 HB3 LEU A 50 2.688 4.906 -0.701 1.00 0.00 H new ATOM 0 HG LEU A 50 1.278 6.900 0.978 1.00 0.00 H new ATOM 0 HD11 LEU A 50 0.926 5.218 2.744 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.071 4.879 1.310 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.404 3.931 1.612 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.142 6.293 2.501 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.668 5.043 1.348 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.743 6.761 0.892 1.00 0.00 H new ATOM 727 N SER A 51 0.816 8.774 -1.444 1.00 0.00 N ATOM 728 CA SER A 51 0.657 10.115 -0.889 1.00 0.00 C ATOM 729 C SER A 51 0.318 10.031 0.596 1.00 0.00 C ATOM 730 O SER A 51 0.901 10.734 1.420 1.00 0.00 O ATOM 731 CB SER A 51 -0.396 10.909 -1.651 1.00 0.00 C ATOM 732 OG SER A 51 -0.408 12.268 -1.260 1.00 0.00 O ATOM 0 H SER A 51 0.036 8.456 -2.019 1.00 0.00 H new ATOM 0 HA SER A 51 1.602 10.646 -0.998 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.201 10.840 -2.721 1.00 0.00 H new ATOM 0 HB3 SER A 51 -1.379 10.471 -1.477 1.00 0.00 H new ATOM 0 HG SER A 51 -1.094 12.749 -1.769 1.00 0.00 H new ATOM 738 N HIS A 52 -0.393 8.956 0.946 1.00 0.00 N ATOM 739 CA HIS A 52 -0.779 8.729 2.331 1.00 0.00 C ATOM 740 C HIS A 52 -1.409 7.347 2.490 1.00 0.00 C ATOM 741 O HIS A 52 -2.124 6.875 1.602 1.00 0.00 O ATOM 742 CB HIS A 52 -1.764 9.793 2.882 1.00 0.00 C ATOM 743 CG HIS A 52 -3.035 9.859 2.080 1.00 0.00 C ATOM 744 ND1 HIS A 52 -4.266 9.479 2.552 1.00 0.00 N ATOM 745 CD2 HIS A 52 -3.194 10.069 0.748 1.00 0.00 C ATOM 746 CE1 HIS A 52 -5.112 9.387 1.536 1.00 0.00 C ATOM 747 NE2 HIS A 52 -4.499 9.783 0.443 1.00 0.00 N ATOM 0 H HIS A 52 -0.708 8.239 0.293 1.00 0.00 H new ATOM 0 HA HIS A 52 0.141 8.803 2.910 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -2.003 9.562 3.920 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.281 10.770 2.876 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -2.433 10.400 0.057 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -6.134 9.044 1.596 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -4.925 9.864 -0.480 1.00 0.00 H new ATOM 756 N PHE A 53 -1.394 6.862 3.729 1.00 0.00 N ATOM 757 CA PHE A 53 -2.197 5.709 4.116 1.00 0.00 C ATOM 758 C PHE A 53 -3.678 5.996 3.910 1.00 0.00 C ATOM 759 O PHE A 53 -4.063 7.008 3.330 1.00 0.00 O ATOM 760 CB PHE A 53 -1.968 5.271 5.587 1.00 0.00 C ATOM 761 CG PHE A 53 -0.618 4.641 5.794 1.00 0.00 C ATOM 762 CD1 PHE A 53 0.573 5.228 5.365 1.00 0.00 C ATOM 763 CD2 PHE A 53 -0.571 3.480 6.571 1.00 0.00 C ATOM 764 CE1 PHE A 53 1.807 4.698 5.755 1.00 0.00 C ATOM 765 CE2 PHE A 53 0.641 2.888 6.892 1.00 0.00 C ATOM 766 CZ PHE A 53 1.831 3.523 6.529 1.00 0.00 C ATOM 0 H PHE A 53 -0.831 7.253 4.484 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.875 4.890 3.473 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.066 6.138 6.241 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.745 4.564 5.878 1.00 0.00 H new ATOM 0 HD1 PHE A 53 0.542 6.099 4.727 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.491 3.038 6.926 1.00 0.00 H new ATOM 0 HE1 PHE A 53 2.728 5.183 5.466 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.665 1.945 7.418 1.00 0.00 H new ATOM 0 HZ PHE A 53 2.777 3.109 6.845 1.00 0.00 H new ATOM 776 N GLY A 54 -4.509 5.093 4.426 1.00 0.00 N ATOM 777 CA GLY A 54 -5.952 5.250 4.339 1.00 0.00 C ATOM 778 C GLY A 54 -6.407 5.288 2.886 1.00 0.00 C ATOM 779 O GLY A 54 -5.623 5.086 1.963 1.00 0.00 O ATOM 0 H GLY A 54 -4.204 4.247 4.908 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.443 4.426 4.857 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -6.253 6.168 4.843 1.00 0.00 H new ATOM 783 N LYS A 55 -7.716 5.452 2.705 1.00 0.00 N ATOM 784 CA LYS A 55 -8.282 5.584 1.370 1.00 0.00 C ATOM 785 C LYS A 55 -8.308 7.052 0.948 1.00 0.00 C ATOM 786 O LYS A 55 -8.125 7.947 1.774 1.00 0.00 O ATOM 787 CB LYS A 55 -9.700 5.020 1.291 1.00 0.00 C ATOM 788 CG LYS A 55 -10.631 5.519 2.397 1.00 0.00 C ATOM 789 CD LYS A 55 -11.832 6.279 1.868 1.00 0.00 C ATOM 790 CE LYS A 55 -13.139 5.719 2.261 1.00 0.00 C ATOM 791 NZ LYS A 55 -13.327 5.727 3.718 1.00 0.00 N ATOM 0 H LYS A 55 -8.398 5.496 3.462 1.00 0.00 H new ATOM 0 HA LYS A 55 -7.646 5.011 0.696 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -10.130 5.280 0.324 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -9.650 3.932 1.336 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -10.977 4.668 2.983 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -10.069 6.164 3.072 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -11.774 7.310 2.217 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -11.777 6.307 0.780 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -13.936 6.294 1.790 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -13.221 4.697 1.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -14.336 5.604 3.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -12.782 4.949 4.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -12.996 6.633 4.106 1.00 0.00 H new ATOM 805 N CYS A 56 -8.338 7.270 -0.364 1.00 0.00 N ATOM 806 CA CYS A 56 -7.943 8.578 -0.916 1.00 0.00 C ATOM 807 C CYS A 56 -9.075 9.582 -0.683 1.00 0.00 C ATOM 808 O CYS A 56 -9.161 10.575 -1.420 1.00 0.00 O ATOM 809 CB CYS A 56 -7.601 8.449 -2.389 1.00 0.00 C ATOM 810 SG CYS A 56 -6.042 9.186 -2.924 1.00 0.00 S ATOM 811 OXT CYS A 56 -10.026 9.264 0.043 1.00 0.00 O ATOM 0 H CYS A 56 -8.624 6.579 -1.058 1.00 0.00 H new ATOM 0 HA CYS A 56 -7.049 8.940 -0.409 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -7.582 7.389 -2.643 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -8.407 8.900 -2.967 1.00 0.00 H new