USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=15 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 44 SER OG : rot 120:sc= 1.1 USER MOD Set 1.2: A 47 THR OG1 : rot -23:sc= 0.891 USER MOD Set 2.1: A 33 ASN : amide:sc= -0.616 K(o=-0.56,f=-3.8!) USER MOD Set 2.2: A 36 ASN : amide:sc= 0.0523 X(o=-0.56,f=-0.67) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= -1.32 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0442 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 : amide:sc= -0.541 K(o=-0.54,f=-2) USER MOD Single : A 29 LYS NZ :NH3+ 154:sc= -0.246 (180deg=-1.03) USER MOD Single : A 30 THR OG1 : rot -52:sc= 1.41 USER MOD Single : A 31 TYR OH : rot 180:sc= -0.0269 USER MOD Single : A 34 LYS NZ :NH3+ 156:sc= -0.0187 (180deg=-0.453) USER MOD Single : A 39 ASN : amide:sc= -2.39 K(o=-2.4,f=-7.4!) USER MOD Single : A 45 ASN : amide:sc= -1.91 K(o=-1.9,f=-4.3!) 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 HE2:sc= -2.25 K(o=-2.2,f=-3.8!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 5.107 5.968 3.285 1.00 0.00 N ATOM 59 CA SER A 5 5.388 4.774 2.503 1.00 0.00 C ATOM 60 C SER A 5 5.325 3.529 3.388 1.00 0.00 C ATOM 61 O SER A 5 6.108 3.390 4.330 1.00 0.00 O ATOM 62 CB SER A 5 6.731 4.872 1.791 1.00 0.00 C ATOM 63 OG SER A 5 6.566 5.012 0.392 1.00 0.00 O ATOM 0 HA SER A 5 4.621 4.690 1.734 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.289 5.724 2.180 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.322 3.981 2.002 1.00 0.00 H new ATOM 0 HG SER A 5 7.445 5.074 -0.036 1.00 0.00 H new ATOM 69 N VAL A 6 4.579 2.531 2.918 1.00 0.00 N ATOM 70 CA VAL A 6 4.699 1.177 3.446 1.00 0.00 C ATOM 71 C VAL A 6 5.786 0.412 2.693 1.00 0.00 C ATOM 72 O VAL A 6 6.262 0.859 1.649 1.00 0.00 O ATOM 73 CB VAL A 6 3.336 0.462 3.452 1.00 0.00 C ATOM 74 CG1 VAL A 6 2.536 0.730 4.721 1.00 0.00 C ATOM 75 CG2 VAL A 6 2.515 0.785 2.215 1.00 0.00 C ATOM 0 H VAL A 6 3.888 2.636 2.175 1.00 0.00 H new ATOM 0 HA VAL A 6 5.013 1.222 4.489 1.00 0.00 H new ATOM 0 HB VAL A 6 3.561 -0.604 3.434 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.584 0.201 4.670 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.099 0.381 5.587 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.351 1.800 4.816 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.562 0.258 2.263 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.334 1.859 2.169 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.059 0.470 1.325 1.00 0.00 H new ATOM 85 N ASP A 7 6.397 -0.533 3.411 1.00 0.00 N ATOM 86 CA ASP A 7 7.502 -1.303 2.859 1.00 0.00 C ATOM 87 C ASP A 7 6.972 -2.405 1.942 1.00 0.00 C ATOM 88 O ASP A 7 5.867 -2.911 2.148 1.00 0.00 O ATOM 89 CB ASP A 7 8.446 -1.800 3.950 1.00 0.00 C ATOM 90 CG ASP A 7 9.743 -1.017 4.025 1.00 0.00 C ATOM 91 OD1 ASP A 7 9.658 0.158 4.442 1.00 0.00 O ATOM 92 OD2 ASP A 7 10.820 -1.539 3.698 1.00 0.00 O ATOM 0 H ASP A 7 6.144 -0.779 4.368 1.00 0.00 H new ATOM 0 HA ASP A 7 8.115 -0.651 2.237 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.939 -1.742 4.913 1.00 0.00 H new ATOM 0 HB3 ASP A 7 8.674 -2.851 3.772 1.00 0.00 H new ATOM 97 N CYS A 8 7.644 -2.576 0.806 1.00 0.00 N ATOM 98 CA CYS A 8 7.056 -3.295 -0.323 1.00 0.00 C ATOM 99 C CYS A 8 8.095 -4.206 -0.966 1.00 0.00 C ATOM 100 O CYS A 8 8.063 -4.456 -2.170 1.00 0.00 O ATOM 101 CB CYS A 8 6.448 -2.329 -1.336 1.00 0.00 C ATOM 102 SG CYS A 8 5.211 -1.202 -0.641 1.00 0.00 S ATOM 0 H CYS A 8 8.589 -2.230 0.643 1.00 0.00 H new ATOM 0 HA CYS A 8 6.244 -3.920 0.048 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.248 -1.740 -1.784 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.988 -2.905 -2.139 1.00 0.00 H new ATOM 107 N SER A 9 9.176 -4.435 -0.214 1.00 0.00 N ATOM 108 CA SER A 9 10.297 -5.211 -0.718 1.00 0.00 C ATOM 109 C SER A 9 9.869 -6.633 -1.066 1.00 0.00 C ATOM 110 O SER A 9 10.636 -7.386 -1.673 1.00 0.00 O ATOM 111 CB SER A 9 11.465 -5.213 0.262 1.00 0.00 C ATOM 112 OG SER A 9 12.593 -4.548 -0.276 1.00 0.00 O ATOM 0 H SER A 9 9.292 -4.093 0.740 1.00 0.00 H new ATOM 0 HA SER A 9 10.641 -4.730 -1.634 1.00 0.00 H new ATOM 0 HB2 SER A 9 11.164 -4.728 1.190 1.00 0.00 H new ATOM 0 HB3 SER A 9 11.731 -6.240 0.511 1.00 0.00 H new ATOM 0 HG SER A 9 13.324 -4.565 0.376 1.00 0.00 H new ATOM 118 N GLU A 10 8.786 -7.077 -0.437 1.00 0.00 N ATOM 119 CA GLU A 10 8.464 -8.499 -0.365 1.00 0.00 C ATOM 120 C GLU A 10 7.250 -8.808 -1.228 1.00 0.00 C ATOM 121 O GLU A 10 6.388 -9.606 -0.865 1.00 0.00 O ATOM 122 CB GLU A 10 8.210 -8.830 1.112 1.00 0.00 C ATOM 123 CG GLU A 10 8.957 -8.292 2.192 1.00 0.00 C ATOM 124 CD GLU A 10 8.812 -6.822 2.468 1.00 0.00 C ATOM 125 OE1 GLU A 10 7.607 -6.469 2.482 1.00 0.00 O ATOM 126 OE2 GLU A 10 9.721 -6.016 2.300 1.00 0.00 O ATOM 0 H GLU A 10 8.114 -6.470 0.032 1.00 0.00 H new ATOM 0 HA GLU A 10 9.282 -9.110 -0.746 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.169 -8.572 1.306 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.291 -9.914 1.198 1.00 0.00 H new ATOM 0 HG2 GLU A 10 8.680 -8.834 3.096 1.00 0.00 H new ATOM 0 HG3 GLU A 10 10.011 -8.498 2.008 1.00 0.00 H new ATOM 133 N TYR A 11 7.163 -8.116 -2.364 1.00 0.00 N ATOM 134 CA TYR A 11 5.934 -8.109 -3.152 1.00 0.00 C ATOM 135 C TYR A 11 6.272 -8.309 -4.635 1.00 0.00 C ATOM 136 O TYR A 11 7.384 -7.978 -5.056 1.00 0.00 O ATOM 137 CB TYR A 11 5.153 -6.799 -2.938 1.00 0.00 C ATOM 138 CG TYR A 11 4.555 -6.657 -1.551 1.00 0.00 C ATOM 139 CD1 TYR A 11 5.388 -6.443 -0.452 1.00 0.00 C ATOM 140 CD2 TYR A 11 3.221 -6.999 -1.304 1.00 0.00 C ATOM 141 CE1 TYR A 11 4.891 -6.452 0.848 1.00 0.00 C ATOM 142 CE2 TYR A 11 2.711 -7.035 -0.007 1.00 0.00 C ATOM 143 CZ TYR A 11 3.556 -6.763 1.067 1.00 0.00 C ATOM 144 OH TYR A 11 3.123 -6.846 2.362 1.00 0.00 O ATOM 0 H TYR A 11 7.922 -7.558 -2.755 1.00 0.00 H new ATOM 0 HA TYR A 11 5.297 -8.930 -2.822 1.00 0.00 H new ATOM 0 HB2 TYR A 11 5.819 -5.956 -3.123 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.352 -6.741 -3.675 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.441 -6.267 -0.614 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.574 -7.240 -2.134 1.00 0.00 H new ATOM 0 HE1 TYR A 11 5.539 -6.219 1.680 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.671 -7.271 0.164 1.00 0.00 H new ATOM 0 HH TYR A 11 2.169 -7.069 2.374 1.00 0.00 H new ATOM 154 N PRO A 12 5.364 -8.891 -5.423 1.00 0.00 N ATOM 155 CA PRO A 12 3.950 -9.014 -5.040 1.00 0.00 C ATOM 156 C PRO A 12 3.720 -10.365 -4.387 1.00 0.00 C ATOM 157 O PRO A 12 4.622 -11.202 -4.314 1.00 0.00 O ATOM 158 CB PRO A 12 3.346 -8.672 -6.396 1.00 0.00 C ATOM 159 CG PRO A 12 4.428 -8.928 -7.435 1.00 0.00 C ATOM 160 CD PRO A 12 5.676 -9.396 -6.707 1.00 0.00 C ATOM 0 HA PRO A 12 3.505 -8.389 -4.266 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.467 -9.285 -6.594 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.022 -7.632 -6.424 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.099 -9.682 -8.150 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.635 -8.020 -8.001 1.00 0.00 H new ATOM 0 HD2 PRO A 12 5.793 -10.480 -6.720 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.592 -8.972 -7.119 1.00 0.00 H new ATOM 168 N LYS A 13 2.591 -10.468 -3.682 1.00 0.00 N ATOM 169 CA LYS A 13 2.265 -11.673 -2.938 1.00 0.00 C ATOM 170 C LYS A 13 1.361 -12.585 -3.773 1.00 0.00 C ATOM 171 O LYS A 13 1.099 -12.267 -4.944 1.00 0.00 O ATOM 172 CB LYS A 13 1.562 -11.361 -1.616 1.00 0.00 C ATOM 173 CG LYS A 13 2.433 -10.602 -0.615 1.00 0.00 C ATOM 174 CD LYS A 13 2.218 -11.046 0.819 1.00 0.00 C ATOM 175 CE LYS A 13 0.994 -10.521 1.452 1.00 0.00 C ATOM 176 NZ LYS A 13 1.012 -10.683 2.912 1.00 0.00 N ATOM 0 H LYS A 13 1.892 -9.729 -3.615 1.00 0.00 H new ATOM 0 HA LYS A 13 3.208 -12.173 -2.718 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.667 -10.774 -1.822 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.233 -12.295 -1.161 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.482 -10.739 -0.878 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.222 -9.536 -0.694 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.186 -12.135 0.846 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.078 -10.738 1.413 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.884 -9.465 1.207 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.125 -11.036 1.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.133 -10.300 3.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.090 -11.693 3.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.826 -10.171 3.308 1.00 0.00 H new ATOM 190 N PRO A 14 1.134 -13.844 -3.365 1.00 0.00 N ATOM 191 CA PRO A 14 0.171 -14.723 -4.024 1.00 0.00 C ATOM 192 C PRO A 14 -1.207 -14.555 -3.420 1.00 0.00 C ATOM 193 O PRO A 14 -2.219 -14.929 -4.023 1.00 0.00 O ATOM 194 CB PRO A 14 0.942 -16.031 -3.910 1.00 0.00 C ATOM 195 CG PRO A 14 2.032 -15.819 -2.876 1.00 0.00 C ATOM 196 CD PRO A 14 1.882 -14.421 -2.310 1.00 0.00 C ATOM 0 HA PRO A 14 -0.116 -14.559 -5.063 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.280 -16.843 -3.610 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.373 -16.309 -4.872 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.952 -16.561 -2.082 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.015 -15.942 -3.330 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.352 -14.405 -1.358 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.839 -13.925 -2.150 1.00 0.00 H new ATOM 204 N ALA A 15 -1.246 -14.114 -2.166 1.00 0.00 N ATOM 205 CA ALA A 15 -2.487 -14.056 -1.409 1.00 0.00 C ATOM 206 C ALA A 15 -2.428 -12.942 -0.370 1.00 0.00 C ATOM 207 O ALA A 15 -1.349 -12.491 0.016 1.00 0.00 O ATOM 208 CB ALA A 15 -2.770 -15.405 -0.753 1.00 0.00 C ATOM 0 H ALA A 15 -0.426 -13.790 -1.653 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.305 -13.833 -2.094 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.701 -15.347 -0.190 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.858 -16.172 -1.522 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.953 -15.660 -0.078 1.00 0.00 H new ATOM 214 N CYS A 16 -3.595 -12.380 -0.071 1.00 0.00 N ATOM 215 CA CYS A 16 -3.675 -11.185 0.757 1.00 0.00 C ATOM 216 C CYS A 16 -4.678 -11.391 1.890 1.00 0.00 C ATOM 217 O CYS A 16 -5.851 -11.680 1.645 1.00 0.00 O ATOM 218 CB CYS A 16 -4.019 -9.952 -0.075 1.00 0.00 C ATOM 219 SG CYS A 16 -2.887 -9.640 -1.451 1.00 0.00 S ATOM 0 H CYS A 16 -4.497 -12.734 -0.390 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.694 -11.009 1.198 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.029 -10.065 -0.470 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.028 -9.079 0.578 1.00 0.00 H new ATOM 224 N THR A 17 -4.268 -10.999 3.093 1.00 0.00 N ATOM 225 CA THR A 17 -5.202 -10.843 4.203 1.00 0.00 C ATOM 226 C THR A 17 -6.232 -9.769 3.879 1.00 0.00 C ATOM 227 O THR A 17 -5.904 -8.702 3.366 1.00 0.00 O ATOM 228 CB THR A 17 -4.451 -10.509 5.557 1.00 0.00 C ATOM 229 OG1 THR A 17 -3.367 -9.593 5.205 1.00 0.00 O ATOM 230 CG2 THR A 17 -3.943 -11.742 6.304 1.00 0.00 C ATOM 0 H THR A 17 -3.298 -10.784 3.323 1.00 0.00 H new ATOM 0 HA THR A 17 -5.717 -11.794 4.342 1.00 0.00 H new ATOM 0 HB THR A 17 -5.147 -10.055 6.262 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.868 -9.351 6.013 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.441 -11.431 7.220 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.784 -12.389 6.553 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.241 -12.287 5.672 1.00 0.00 H new ATOM 238 N LEU A 18 -7.493 -10.065 4.201 1.00 0.00 N ATOM 239 CA LEU A 18 -8.598 -9.247 3.706 1.00 0.00 C ATOM 240 C LEU A 18 -8.996 -8.184 4.724 1.00 0.00 C ATOM 241 O LEU A 18 -9.939 -7.413 4.456 1.00 0.00 O ATOM 242 CB LEU A 18 -9.735 -10.202 3.316 1.00 0.00 C ATOM 243 CG LEU A 18 -10.672 -10.692 4.398 1.00 0.00 C ATOM 244 CD1 LEU A 18 -9.866 -11.197 5.590 1.00 0.00 C ATOM 245 CD2 LEU A 18 -11.638 -9.602 4.839 1.00 0.00 C ATOM 0 H LEU A 18 -7.770 -10.850 4.791 1.00 0.00 H new ATOM 0 HA LEU A 18 -8.310 -8.678 2.822 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -10.338 -9.706 2.556 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -9.286 -11.077 2.846 1.00 0.00 H new ATOM 0 HG LEU A 18 -11.264 -11.510 3.987 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -10.546 -11.549 6.366 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -9.222 -12.017 5.273 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.253 -10.387 5.984 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -12.295 -9.991 5.617 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -11.076 -8.754 5.230 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -12.236 -9.279 3.987 1.00 0.00 H new ATOM 257 N GLU A 19 -8.056 -7.850 5.605 1.00 0.00 N ATOM 258 CA GLU A 19 -8.104 -6.599 6.357 1.00 0.00 C ATOM 259 C GLU A 19 -8.075 -5.412 5.394 1.00 0.00 C ATOM 260 O GLU A 19 -7.585 -5.528 4.270 1.00 0.00 O ATOM 261 CB GLU A 19 -6.899 -6.583 7.302 1.00 0.00 C ATOM 262 CG GLU A 19 -6.873 -7.195 8.585 1.00 0.00 C ATOM 263 CD GLU A 19 -6.676 -8.681 8.628 1.00 0.00 C ATOM 264 OE1 GLU A 19 -6.779 -9.411 7.655 1.00 0.00 O ATOM 265 OE2 GLU A 19 -6.224 -9.063 9.730 1.00 0.00 O ATOM 0 H GLU A 19 -7.246 -8.433 5.816 1.00 0.00 H new ATOM 0 HA GLU A 19 -9.024 -6.522 6.936 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.071 -7.019 6.743 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -6.656 -5.533 7.464 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -6.076 -6.731 9.165 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.811 -6.963 9.090 1.00 0.00 H new ATOM 272 N TYR A 20 -8.924 -4.427 5.709 1.00 0.00 N ATOM 273 CA TYR A 20 -9.086 -3.272 4.839 1.00 0.00 C ATOM 274 C TYR A 20 -8.446 -2.035 5.465 1.00 0.00 C ATOM 275 O TYR A 20 -8.716 -1.692 6.614 1.00 0.00 O ATOM 276 CB TYR A 20 -10.564 -3.022 4.493 1.00 0.00 C ATOM 277 CG TYR A 20 -10.793 -1.906 3.494 1.00 0.00 C ATOM 278 CD1 TYR A 20 -10.535 -2.119 2.139 1.00 0.00 C ATOM 279 CD2 TYR A 20 -11.484 -0.746 3.854 1.00 0.00 C ATOM 280 CE1 TYR A 20 -10.852 -1.160 1.182 1.00 0.00 C ATOM 281 CE2 TYR A 20 -11.876 0.191 2.899 1.00 0.00 C ATOM 282 CZ TYR A 20 -11.501 0.004 1.568 1.00 0.00 C ATOM 283 OH TYR A 20 -11.817 0.914 0.598 1.00 0.00 O ATOM 0 H TYR A 20 -9.500 -4.412 6.551 1.00 0.00 H new ATOM 0 HA TYR A 20 -8.571 -3.486 3.902 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -10.992 -3.942 4.096 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.105 -2.789 5.410 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -10.080 -3.047 1.827 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -11.719 -0.572 4.894 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -10.595 -1.321 0.146 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -12.463 1.051 3.186 1.00 0.00 H new ATOM 0 HH TYR A 20 -12.270 1.682 1.005 1.00 0.00 H new ATOM 293 N ARG A 21 -7.364 -1.592 4.820 1.00 0.00 N ATOM 294 CA ARG A 21 -6.574 -0.483 5.333 1.00 0.00 C ATOM 295 C ARG A 21 -6.031 0.340 4.151 1.00 0.00 C ATOM 296 O ARG A 21 -4.918 0.094 3.684 1.00 0.00 O ATOM 297 CB ARG A 21 -5.417 -0.966 6.214 1.00 0.00 C ATOM 298 CG ARG A 21 -5.839 -1.749 7.448 1.00 0.00 C ATOM 299 CD ARG A 21 -6.673 -0.923 8.367 1.00 0.00 C ATOM 300 NE ARG A 21 -5.953 -0.550 9.576 1.00 0.00 N ATOM 301 CZ ARG A 21 -6.461 0.258 10.509 1.00 0.00 C ATOM 302 NH1 ARG A 21 -7.581 0.942 10.301 1.00 0.00 N ATOM 303 NH2 ARG A 21 -5.798 0.427 11.654 1.00 0.00 N ATOM 0 H ARG A 21 -7.020 -1.986 3.945 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.219 0.137 5.956 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.757 -1.591 5.612 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.835 -0.101 6.531 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -6.399 -2.633 7.144 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.953 -2.100 7.977 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -6.999 -0.022 7.848 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -7.571 -1.478 8.638 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.015 -0.924 9.717 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -8.073 0.856 9.412 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -7.948 1.553 11.031 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.914 -0.058 11.808 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.175 1.042 12.376 1.00 0.00 H new ATOM 317 N PRO A 22 -6.927 1.051 3.415 1.00 0.00 N ATOM 318 CA PRO A 22 -6.659 1.503 2.052 1.00 0.00 C ATOM 319 C PRO A 22 -5.412 2.373 2.034 1.00 0.00 C ATOM 320 O PRO A 22 -5.081 3.054 3.001 1.00 0.00 O ATOM 321 CB PRO A 22 -8.021 2.057 1.684 1.00 0.00 C ATOM 322 CG PRO A 22 -8.910 1.922 2.904 1.00 0.00 C ATOM 323 CD PRO A 22 -8.006 1.669 4.098 1.00 0.00 C ATOM 0 HA PRO A 22 -6.362 0.790 1.283 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.942 3.101 1.381 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -8.442 1.511 0.840 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.498 2.828 3.053 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.616 1.101 2.776 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.714 2.586 4.610 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -8.462 1.019 4.845 1.00 0.00 H new ATOM 331 N LEU A 23 -4.722 2.346 0.894 1.00 0.00 N ATOM 332 CA LEU A 23 -3.564 3.197 0.683 1.00 0.00 C ATOM 333 C LEU A 23 -3.613 3.843 -0.696 1.00 0.00 C ATOM 334 O LEU A 23 -3.680 3.156 -1.716 1.00 0.00 O ATOM 335 CB LEU A 23 -2.300 2.341 0.919 1.00 0.00 C ATOM 336 CG LEU A 23 -2.094 1.840 2.334 1.00 0.00 C ATOM 337 CD1 LEU A 23 -2.338 0.339 2.435 1.00 0.00 C ATOM 338 CD2 LEU A 23 -0.681 2.169 2.799 1.00 0.00 C ATOM 0 H LEU A 23 -4.950 1.741 0.105 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.551 4.028 1.388 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.338 1.480 0.251 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.428 2.929 0.632 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.817 2.342 2.978 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.181 0.013 3.463 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.362 0.116 2.136 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.645 -0.187 1.778 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.539 1.806 3.817 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.041 1.688 2.139 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.532 3.248 2.775 1.00 0.00 H new ATOM 350 N CYS A 24 -3.891 5.149 -0.692 1.00 0.00 N ATOM 351 CA CYS A 24 -4.026 5.895 -1.935 1.00 0.00 C ATOM 352 C CYS A 24 -2.649 6.259 -2.485 1.00 0.00 C ATOM 353 O CYS A 24 -1.680 6.363 -1.727 1.00 0.00 O ATOM 354 CB CYS A 24 -4.894 7.137 -1.739 1.00 0.00 C ATOM 355 SG CYS A 24 -5.525 7.858 -3.273 1.00 0.00 S ATOM 0 H CYS A 24 -4.025 5.704 0.153 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.528 5.261 -2.666 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.738 6.878 -1.100 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.313 7.892 -1.209 1.00 0.00 H new ATOM 360 N GLY A 25 -2.517 6.139 -3.803 1.00 0.00 N ATOM 361 CA GLY A 25 -1.218 6.241 -4.454 1.00 0.00 C ATOM 362 C GLY A 25 -0.982 7.666 -4.947 1.00 0.00 C ATOM 363 O GLY A 25 -1.847 8.533 -4.819 1.00 0.00 O ATOM 0 H GLY A 25 -3.296 5.971 -4.440 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.431 5.955 -3.756 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.168 5.546 -5.292 1.00 0.00 H new ATOM 367 N SER A 26 0.069 7.812 -5.753 1.00 0.00 N ATOM 368 CA SER A 26 0.301 9.041 -6.495 1.00 0.00 C ATOM 369 C SER A 26 -0.631 9.121 -7.701 1.00 0.00 C ATOM 370 O SER A 26 -1.121 10.195 -8.051 1.00 0.00 O ATOM 371 CB SER A 26 1.759 9.173 -6.919 1.00 0.00 C ATOM 372 OG SER A 26 1.969 10.334 -7.701 1.00 0.00 O ATOM 0 H SER A 26 0.773 7.090 -5.906 1.00 0.00 H new ATOM 0 HA SER A 26 0.080 9.878 -5.833 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.394 9.209 -6.034 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.055 8.292 -7.488 1.00 0.00 H new ATOM 0 HG SER A 26 2.914 10.391 -7.956 1.00 0.00 H new ATOM 378 N ASP A 27 -1.082 7.948 -8.142 1.00 0.00 N ATOM 379 CA ASP A 27 -2.097 7.862 -9.181 1.00 0.00 C ATOM 380 C ASP A 27 -3.416 8.449 -8.698 1.00 0.00 C ATOM 381 O ASP A 27 -4.301 8.771 -9.489 1.00 0.00 O ATOM 382 CB ASP A 27 -2.210 6.442 -9.737 1.00 0.00 C ATOM 383 CG ASP A 27 -2.533 5.408 -8.675 1.00 0.00 C ATOM 384 OD1 ASP A 27 -1.710 5.131 -7.789 1.00 0.00 O ATOM 385 OD2 ASP A 27 -3.699 4.954 -8.682 1.00 0.00 O ATOM 0 H ASP A 27 -0.758 7.046 -7.794 1.00 0.00 H new ATOM 0 HA ASP A 27 -1.789 8.476 -10.028 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.984 6.420 -10.504 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -1.272 6.173 -10.223 1.00 0.00 H new ATOM 390 N ASN A 28 -3.581 8.475 -7.378 1.00 0.00 N ATOM 391 CA ASN A 28 -4.812 8.946 -6.770 1.00 0.00 C ATOM 392 C ASN A 28 -5.948 7.946 -6.992 1.00 0.00 C ATOM 393 O ASN A 28 -7.110 8.254 -6.711 1.00 0.00 O ATOM 394 CB ASN A 28 -5.153 10.374 -7.194 1.00 0.00 C ATOM 395 CG ASN A 28 -3.947 11.293 -7.228 1.00 0.00 C ATOM 396 OD1 ASN A 28 -2.980 11.098 -6.474 1.00 0.00 O ATOM 397 ND2 ASN A 28 -4.030 12.345 -8.041 1.00 0.00 N ATOM 0 H ASN A 28 -2.871 8.173 -6.710 1.00 0.00 H new ATOM 0 HA ASN A 28 -4.661 9.002 -5.692 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -5.613 10.352 -8.182 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -5.894 10.783 -6.507 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.278 13.034 -8.062 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.846 12.462 -8.642 1.00 0.00 H new ATOM 404 N LYS A 29 -5.558 6.679 -7.113 1.00 0.00 N ATOM 405 CA LYS A 29 -6.496 5.569 -7.003 1.00 0.00 C ATOM 406 C LYS A 29 -6.123 4.676 -5.822 1.00 0.00 C ATOM 407 O LYS A 29 -5.046 4.822 -5.241 1.00 0.00 O ATOM 408 CB LYS A 29 -6.547 4.739 -8.283 1.00 0.00 C ATOM 409 CG LYS A 29 -7.952 4.617 -8.883 1.00 0.00 C ATOM 410 CD LYS A 29 -8.776 3.516 -8.247 1.00 0.00 C ATOM 411 CE LYS A 29 -9.920 3.052 -9.054 1.00 0.00 C ATOM 412 NZ LYS A 29 -9.550 2.830 -10.459 1.00 0.00 N ATOM 0 H LYS A 29 -4.594 6.397 -7.288 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.486 5.994 -6.840 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.883 5.187 -9.023 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -6.163 3.741 -8.074 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.474 5.567 -8.767 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.868 4.428 -9.953 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.125 2.666 -8.044 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.148 3.870 -7.285 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.310 2.126 -8.631 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.722 3.788 -9.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.189 2.125 -10.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.628 3.724 -10.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.571 2.484 -10.510 1.00 0.00 H new ATOM 426 N THR A 30 -7.125 3.966 -5.309 1.00 0.00 N ATOM 427 CA THR A 30 -6.999 3.276 -4.033 1.00 0.00 C ATOM 428 C THR A 30 -6.460 1.863 -4.246 1.00 0.00 C ATOM 429 O THR A 30 -6.998 1.102 -5.054 1.00 0.00 O ATOM 430 CB THR A 30 -8.380 3.232 -3.256 1.00 0.00 C ATOM 431 OG1 THR A 30 -9.112 4.431 -3.665 1.00 0.00 O ATOM 432 CG2 THR A 30 -8.232 3.138 -1.738 1.00 0.00 C ATOM 0 H THR A 30 -8.033 3.855 -5.760 1.00 0.00 H new ATOM 0 HA THR A 30 -6.293 3.835 -3.419 1.00 0.00 H new ATOM 0 HB THR A 30 -8.922 2.322 -3.515 1.00 0.00 H new ATOM 0 HG1 THR A 30 -8.542 5.219 -3.546 1.00 0.00 H new ATOM 0 HG21 THR A 30 -9.219 3.112 -1.277 1.00 0.00 H new ATOM 0 HG22 THR A 30 -7.688 2.229 -1.481 1.00 0.00 H new ATOM 0 HG23 THR A 30 -7.683 4.005 -1.372 1.00 0.00 H new ATOM 440 N TYR A 31 -5.589 1.443 -3.333 1.00 0.00 N ATOM 441 CA TYR A 31 -5.254 0.028 -3.191 1.00 0.00 C ATOM 442 C TYR A 31 -5.669 -0.468 -1.807 1.00 0.00 C ATOM 443 O TYR A 31 -5.541 0.260 -0.818 1.00 0.00 O ATOM 444 CB TYR A 31 -3.750 -0.207 -3.433 1.00 0.00 C ATOM 445 CG TYR A 31 -3.313 0.016 -4.868 1.00 0.00 C ATOM 446 CD1 TYR A 31 -3.709 -0.876 -5.866 1.00 0.00 C ATOM 447 CD2 TYR A 31 -2.695 1.206 -5.259 1.00 0.00 C ATOM 448 CE1 TYR A 31 -3.442 -0.625 -7.208 1.00 0.00 C ATOM 449 CE2 TYR A 31 -2.415 1.470 -6.598 1.00 0.00 C ATOM 450 CZ TYR A 31 -2.846 0.573 -7.576 1.00 0.00 C ATOM 451 OH TYR A 31 -2.584 0.777 -8.902 1.00 0.00 O ATOM 0 H TYR A 31 -5.103 2.060 -2.682 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.802 -0.539 -3.943 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.180 0.457 -2.783 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.501 -1.228 -3.143 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.233 -1.779 -5.591 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.429 1.936 -4.509 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.697 -1.358 -7.959 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.870 2.360 -6.876 1.00 0.00 H new ATOM 0 HH TYR A 31 -2.167 1.656 -9.022 1.00 0.00 H new ATOM 461 N GLY A 32 -6.395 -1.586 -1.779 1.00 0.00 N ATOM 462 CA GLY A 32 -7.275 -1.891 -0.648 1.00 0.00 C ATOM 463 C GLY A 32 -6.487 -1.976 0.649 1.00 0.00 C ATOM 464 O GLY A 32 -6.905 -1.439 1.679 1.00 0.00 O ATOM 0 H GLY A 32 -6.393 -2.289 -2.518 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.042 -1.121 -0.562 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.790 -2.835 -0.827 1.00 0.00 H new ATOM 468 N ASN A 33 -5.222 -2.383 0.520 1.00 0.00 N ATOM 469 CA ASN A 33 -4.351 -2.507 1.680 1.00 0.00 C ATOM 470 C ASN A 33 -2.892 -2.626 1.247 1.00 0.00 C ATOM 471 O ASN A 33 -2.527 -2.185 0.153 1.00 0.00 O ATOM 472 CB ASN A 33 -4.816 -3.617 2.620 1.00 0.00 C ATOM 473 CG ASN A 33 -4.959 -4.964 1.933 1.00 0.00 C ATOM 474 OD1 ASN A 33 -5.286 -5.033 0.739 1.00 0.00 O ATOM 475 ND2 ASN A 33 -4.608 -6.030 2.650 1.00 0.00 N ATOM 0 H ASN A 33 -4.786 -2.629 -0.369 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.418 -1.593 2.270 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -4.106 -3.709 3.442 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -5.774 -3.336 3.057 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -4.600 -6.954 2.219 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -4.347 -5.922 3.630 1.00 0.00 H new ATOM 482 N LYS A 34 -2.035 -2.912 2.227 1.00 0.00 N ATOM 483 CA LYS A 34 -0.597 -2.860 2.020 1.00 0.00 C ATOM 484 C LYS A 34 -0.159 -3.949 1.040 1.00 0.00 C ATOM 485 O LYS A 34 0.735 -3.718 0.220 1.00 0.00 O ATOM 486 CB LYS A 34 0.177 -3.028 3.327 1.00 0.00 C ATOM 487 CG LYS A 34 -0.322 -4.177 4.205 1.00 0.00 C ATOM 488 CD LYS A 34 0.532 -5.426 4.093 1.00 0.00 C ATOM 489 CE LYS A 34 1.972 -5.213 4.324 1.00 0.00 C ATOM 490 NZ LYS A 34 2.224 -4.290 5.438 1.00 0.00 N ATOM 0 H LYS A 34 -2.316 -3.181 3.170 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.372 -1.875 1.611 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.229 -3.193 3.095 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.117 -2.099 3.894 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.342 -3.850 5.245 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -1.348 -4.419 3.927 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.169 -6.163 4.809 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.397 -5.853 3.099 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.450 -6.170 4.532 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.429 -4.818 3.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.171 -4.469 5.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 2.171 -3.310 5.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.509 -4.437 6.179 1.00 0.00 H new ATOM 504 N CYS A 35 -1.060 -4.917 0.852 1.00 0.00 N ATOM 505 CA CYS A 35 -0.862 -5.948 -0.155 1.00 0.00 C ATOM 506 C CYS A 35 -1.078 -5.377 -1.553 1.00 0.00 C ATOM 507 O CYS A 35 -0.243 -5.554 -2.442 1.00 0.00 O ATOM 508 CB CYS A 35 -1.760 -7.157 0.102 1.00 0.00 C ATOM 509 SG CYS A 35 -1.246 -8.660 -0.766 1.00 0.00 S ATOM 0 H CYS A 35 -1.927 -5.003 1.383 1.00 0.00 H new ATOM 0 HA CYS A 35 0.169 -6.295 -0.088 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.781 -7.359 1.173 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.779 -6.909 -0.196 1.00 0.00 H new ATOM 514 N ASN A 36 -2.291 -4.886 -1.787 1.00 0.00 N ATOM 515 CA ASN A 36 -2.712 -4.507 -3.131 1.00 0.00 C ATOM 516 C ASN A 36 -2.070 -3.181 -3.531 1.00 0.00 C ATOM 517 O ASN A 36 -1.692 -2.991 -4.690 1.00 0.00 O ATOM 518 CB ASN A 36 -4.231 -4.536 -3.274 1.00 0.00 C ATOM 519 CG ASN A 36 -4.807 -5.940 -3.281 1.00 0.00 C ATOM 520 OD1 ASN A 36 -5.048 -6.520 -4.350 1.00 0.00 O ATOM 521 ND2 ASN A 36 -4.937 -6.530 -2.093 1.00 0.00 N ATOM 0 H ASN A 36 -2.998 -4.742 -1.066 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.352 -5.249 -3.843 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -4.677 -3.972 -2.455 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -4.512 -4.031 -4.198 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -5.247 -7.500 -2.037 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -4.727 -6.011 -1.240 1.00 0.00 H new ATOM 528 N PHE A 37 -1.702 -2.405 -2.519 1.00 0.00 N ATOM 529 CA PHE A 37 -0.798 -1.264 -2.715 1.00 0.00 C ATOM 530 C PHE A 37 0.549 -1.758 -3.214 1.00 0.00 C ATOM 531 O PHE A 37 1.043 -1.315 -4.255 1.00 0.00 O ATOM 532 CB PHE A 37 -0.668 -0.387 -1.460 1.00 0.00 C ATOM 533 CG PHE A 37 0.388 0.676 -1.509 1.00 0.00 C ATOM 534 CD1 PHE A 37 0.229 1.698 -2.448 1.00 0.00 C ATOM 535 CD2 PHE A 37 1.473 0.717 -0.629 1.00 0.00 C ATOM 536 CE1 PHE A 37 1.165 2.715 -2.561 1.00 0.00 C ATOM 537 CE2 PHE A 37 2.400 1.763 -0.691 1.00 0.00 C ATOM 538 CZ PHE A 37 2.259 2.738 -1.693 1.00 0.00 C ATOM 0 H PHE A 37 -2.011 -2.539 -1.556 1.00 0.00 H new ATOM 0 HA PHE A 37 -1.233 -0.615 -3.475 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -1.629 0.092 -1.274 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -0.464 -1.035 -0.607 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.635 1.696 -3.095 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.597 -0.065 0.105 1.00 0.00 H new ATOM 0 HE1 PHE A 37 1.049 3.482 -3.313 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.211 1.820 0.020 1.00 0.00 H new ATOM 0 HZ PHE A 37 3.004 3.513 -1.793 1.00 0.00 H new ATOM 548 N CYS A 38 1.184 -2.630 -2.432 1.00 0.00 N ATOM 549 CA CYS A 38 2.599 -2.928 -2.631 1.00 0.00 C ATOM 550 C CYS A 38 2.795 -3.832 -3.841 1.00 0.00 C ATOM 551 O CYS A 38 3.810 -3.740 -4.537 1.00 0.00 O ATOM 552 CB CYS A 38 3.230 -3.515 -1.374 1.00 0.00 C ATOM 553 SG CYS A 38 3.576 -2.286 -0.083 1.00 0.00 S ATOM 0 H CYS A 38 0.746 -3.137 -1.663 1.00 0.00 H new ATOM 0 HA CYS A 38 3.116 -1.990 -2.833 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.565 -4.277 -0.968 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.160 -4.015 -1.645 1.00 0.00 H new ATOM 558 N ASN A 39 1.726 -4.527 -4.222 1.00 0.00 N ATOM 559 CA ASN A 39 1.660 -5.177 -5.526 1.00 0.00 C ATOM 560 C ASN A 39 1.753 -4.134 -6.638 1.00 0.00 C ATOM 561 O ASN A 39 2.378 -4.375 -7.672 1.00 0.00 O ATOM 562 CB ASN A 39 0.450 -6.097 -5.638 1.00 0.00 C ATOM 563 CG ASN A 39 0.430 -7.203 -4.601 1.00 0.00 C ATOM 564 OD1 ASN A 39 1.478 -7.582 -4.057 1.00 0.00 O ATOM 565 ND2 ASN A 39 -0.763 -7.718 -4.305 1.00 0.00 N ATOM 0 H ASN A 39 0.894 -4.654 -3.645 1.00 0.00 H new ATOM 0 HA ASN A 39 2.522 -5.835 -5.642 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -0.458 -5.502 -5.540 1.00 0.00 H new ATOM 0 HB3 ASN A 39 0.434 -6.543 -6.633 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -0.841 -8.456 -3.605 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.599 -7.375 -4.779 1.00 0.00 H new ATOM 572 N ALA A 40 0.898 -3.120 -6.531 1.00 0.00 N ATOM 573 CA ALA A 40 0.736 -2.145 -7.600 1.00 0.00 C ATOM 574 C ALA A 40 1.970 -1.250 -7.694 1.00 0.00 C ATOM 575 O ALA A 40 2.291 -0.725 -8.760 1.00 0.00 O ATOM 576 CB ALA A 40 -0.526 -1.318 -7.377 1.00 0.00 C ATOM 0 H ALA A 40 0.309 -2.954 -5.715 1.00 0.00 H new ATOM 0 HA ALA A 40 0.630 -2.675 -8.547 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.634 -0.593 -8.184 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.395 -1.976 -7.362 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.453 -0.792 -6.425 1.00 0.00 H new ATOM 582 N VAL A 41 2.797 -1.335 -6.652 1.00 0.00 N ATOM 583 CA VAL A 41 4.096 -0.676 -6.657 1.00 0.00 C ATOM 584 C VAL A 41 5.131 -1.543 -7.361 1.00 0.00 C ATOM 585 O VAL A 41 5.902 -1.064 -8.193 1.00 0.00 O ATOM 586 CB VAL A 41 4.494 -0.273 -5.221 1.00 0.00 C ATOM 587 CG1 VAL A 41 5.892 0.328 -5.146 1.00 0.00 C ATOM 588 CG2 VAL A 41 3.468 0.660 -4.597 1.00 0.00 C ATOM 0 H VAL A 41 2.589 -1.853 -5.798 1.00 0.00 H new ATOM 0 HA VAL A 41 4.040 0.249 -7.230 1.00 0.00 H new ATOM 0 HB VAL A 41 4.512 -1.195 -4.640 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.119 0.593 -4.113 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.621 -0.400 -5.503 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.938 1.222 -5.768 1.00 0.00 H new ATOM 0 HG21 VAL A 41 3.782 0.922 -3.587 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.387 1.566 -5.198 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.499 0.162 -4.558 1.00 0.00 H new ATOM 598 N VAL A 42 5.214 -2.799 -6.928 1.00 0.00 N ATOM 599 CA VAL A 42 6.301 -3.674 -7.359 1.00 0.00 C ATOM 600 C VAL A 42 6.096 -4.113 -8.803 1.00 0.00 C ATOM 601 O VAL A 42 7.059 -4.294 -9.551 1.00 0.00 O ATOM 602 CB VAL A 42 6.462 -4.847 -6.371 1.00 0.00 C ATOM 603 CG1 VAL A 42 5.157 -5.599 -6.138 1.00 0.00 C ATOM 604 CG2 VAL A 42 7.566 -5.797 -6.803 1.00 0.00 C ATOM 0 H VAL A 42 4.549 -3.230 -6.286 1.00 0.00 H new ATOM 0 HA VAL A 42 7.243 -3.127 -7.344 1.00 0.00 H new ATOM 0 HB VAL A 42 6.751 -4.405 -5.418 1.00 0.00 H new ATOM 0 HG11 VAL A 42 5.327 -6.414 -5.435 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.412 -4.917 -5.729 1.00 0.00 H new ATOM 0 HG13 VAL A 42 4.797 -6.005 -7.083 1.00 0.00 H new ATOM 0 HG21 VAL A 42 7.649 -6.610 -6.082 1.00 0.00 H new ATOM 0 HG22 VAL A 42 7.330 -6.206 -7.786 1.00 0.00 H new ATOM 0 HG23 VAL A 42 8.512 -5.257 -6.852 1.00 0.00 H new ATOM 614 N GLU A 43 4.839 -4.100 -9.237 1.00 0.00 N ATOM 615 CA GLU A 43 4.530 -4.144 -10.669 1.00 0.00 C ATOM 616 C GLU A 43 4.904 -2.818 -11.320 1.00 0.00 C ATOM 617 O GLU A 43 5.674 -2.772 -12.279 1.00 0.00 O ATOM 618 CB GLU A 43 3.026 -4.421 -10.789 1.00 0.00 C ATOM 619 CG GLU A 43 2.441 -5.714 -10.785 1.00 0.00 C ATOM 620 CD GLU A 43 1.901 -6.227 -12.086 1.00 0.00 C ATOM 621 OE1 GLU A 43 2.588 -6.466 -13.065 1.00 0.00 O ATOM 622 OE2 GLU A 43 0.655 -6.326 -12.076 1.00 0.00 O ATOM 0 H GLU A 43 4.022 -4.060 -8.627 1.00 0.00 H new ATOM 0 HA GLU A 43 5.097 -4.923 -11.179 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.553 -3.874 -9.973 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.706 -3.948 -11.718 1.00 0.00 H new ATOM 0 HG2 GLU A 43 3.189 -6.422 -10.427 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.628 -5.715 -10.058 1.00 0.00 H new ATOM 629 N SER A 44 4.578 -1.733 -10.612 1.00 0.00 N ATOM 630 CA SER A 44 4.850 -0.396 -11.117 1.00 0.00 C ATOM 631 C SER A 44 6.335 -0.184 -11.362 1.00 0.00 C ATOM 632 O SER A 44 6.739 0.816 -11.962 1.00 0.00 O ATOM 633 CB SER A 44 4.278 0.680 -10.199 1.00 0.00 C ATOM 634 OG SER A 44 4.736 1.970 -10.564 1.00 0.00 O ATOM 0 H SER A 44 4.130 -1.759 -9.696 1.00 0.00 H new ATOM 0 HA SER A 44 4.344 -0.305 -12.078 1.00 0.00 H new ATOM 0 HB2 SER A 44 3.189 0.654 -10.240 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.563 0.470 -9.168 1.00 0.00 H new ATOM 0 HG SER A 44 3.970 2.536 -10.794 1.00 0.00 H new ATOM 640 N ASN A 45 7.150 -0.959 -10.651 1.00 0.00 N ATOM 641 CA ASN A 45 8.597 -0.913 -10.839 1.00 0.00 C ATOM 642 C ASN A 45 9.187 0.313 -10.154 1.00 0.00 C ATOM 643 O ASN A 45 10.287 0.754 -10.516 1.00 0.00 O ATOM 644 CB ASN A 45 9.012 -1.194 -12.260 1.00 0.00 C ATOM 645 CG ASN A 45 9.478 -0.030 -13.102 1.00 0.00 C ATOM 646 OD1 ASN A 45 9.165 1.139 -12.827 1.00 0.00 O ATOM 647 ND2 ASN A 45 10.226 -0.334 -14.169 1.00 0.00 N ATOM 0 H ASN A 45 6.835 -1.623 -9.943 1.00 0.00 H new ATOM 0 HA ASN A 45 9.065 -1.749 -10.319 1.00 0.00 H new ATOM 0 HB2 ASN A 45 9.814 -1.931 -12.235 1.00 0.00 H new ATOM 0 HB3 ASN A 45 8.168 -1.659 -12.769 1.00 0.00 H new ATOM 0 HD21 ASN A 45 10.558 0.407 -14.787 1.00 0.00 H new ATOM 0 HD22 ASN A 45 10.464 -1.306 -14.365 1.00 0.00 H new ATOM 654 N GLY A 46 8.652 0.619 -8.970 1.00 0.00 N ATOM 655 CA GLY A 46 9.289 1.571 -8.071 1.00 0.00 C ATOM 656 C GLY A 46 8.561 2.911 -8.087 1.00 0.00 C ATOM 657 O GLY A 46 8.850 3.787 -7.263 1.00 0.00 O ATOM 0 H GLY A 46 7.782 0.221 -8.616 1.00 0.00 H new ATOM 0 HA2 GLY A 46 9.297 1.170 -7.058 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.329 1.715 -8.365 1.00 0.00 H new ATOM 661 N THR A 47 7.864 3.181 -9.191 1.00 0.00 N ATOM 662 CA THR A 47 7.537 4.550 -9.579 1.00 0.00 C ATOM 663 C THR A 47 6.287 5.030 -8.860 1.00 0.00 C ATOM 664 O THR A 47 6.157 6.206 -8.518 1.00 0.00 O ATOM 665 CB THR A 47 7.382 4.691 -11.149 1.00 0.00 C ATOM 666 OG1 THR A 47 6.229 3.871 -11.519 1.00 0.00 O ATOM 667 CG2 THR A 47 8.635 4.310 -11.935 1.00 0.00 C ATOM 0 H THR A 47 7.515 2.468 -9.832 1.00 0.00 H new ATOM 0 HA THR A 47 8.369 5.187 -9.277 1.00 0.00 H new ATOM 0 HB THR A 47 7.231 5.739 -11.410 1.00 0.00 H new ATOM 0 HG1 THR A 47 6.078 3.190 -10.831 1.00 0.00 H new ATOM 0 HG21 THR A 47 8.447 4.434 -13.002 1.00 0.00 H new ATOM 0 HG22 THR A 47 9.462 4.953 -11.635 1.00 0.00 H new ATOM 0 HG23 THR A 47 8.891 3.271 -11.730 1.00 0.00 H new ATOM 675 N LEU A 48 5.361 4.103 -8.634 1.00 0.00 N ATOM 676 CA LEU A 48 4.179 4.393 -7.832 1.00 0.00 C ATOM 677 C LEU A 48 4.554 4.525 -6.363 1.00 0.00 C ATOM 678 O LEU A 48 5.406 3.800 -5.851 1.00 0.00 O ATOM 679 CB LEU A 48 3.143 3.291 -8.112 1.00 0.00 C ATOM 680 CG LEU A 48 1.966 3.209 -7.153 1.00 0.00 C ATOM 681 CD1 LEU A 48 0.939 4.288 -7.462 1.00 0.00 C ATOM 682 CD2 LEU A 48 1.332 1.829 -7.274 1.00 0.00 C ATOM 0 H LEU A 48 5.406 3.149 -8.993 1.00 0.00 H new ATOM 0 HA LEU A 48 3.735 5.351 -8.101 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.753 3.437 -9.119 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.657 2.330 -8.105 1.00 0.00 H new ATOM 0 HG LEU A 48 2.320 3.368 -6.134 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.107 4.209 -6.763 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.402 5.270 -7.365 1.00 0.00 H new ATOM 0 HD13 LEU A 48 0.571 4.159 -8.480 1.00 0.00 H new ATOM 0 HD21 LEU A 48 0.486 1.756 -6.591 1.00 0.00 H new ATOM 0 HD22 LEU A 48 0.987 1.675 -8.297 1.00 0.00 H new ATOM 0 HD23 LEU A 48 2.069 1.067 -7.021 1.00 0.00 H new ATOM 694 N THR A 49 3.892 5.462 -5.683 1.00 0.00 N ATOM 695 CA THR A 49 4.286 5.820 -4.324 1.00 0.00 C ATOM 696 C THR A 49 3.078 6.298 -3.528 1.00 0.00 C ATOM 697 O THR A 49 1.970 6.402 -4.054 1.00 0.00 O ATOM 698 CB THR A 49 5.429 6.919 -4.326 1.00 0.00 C ATOM 699 OG1 THR A 49 4.813 8.190 -4.647 1.00 0.00 O ATOM 700 CG2 THR A 49 6.626 6.570 -5.211 1.00 0.00 C ATOM 0 H THR A 49 3.092 5.979 -6.046 1.00 0.00 H new ATOM 0 HA THR A 49 4.687 4.927 -3.844 1.00 0.00 H new ATOM 0 HB THR A 49 5.879 6.973 -3.335 1.00 0.00 H new ATOM 0 HG1 THR A 49 5.497 8.892 -4.654 1.00 0.00 H new ATOM 0 HG21 THR A 49 7.363 7.371 -5.158 1.00 0.00 H new ATOM 0 HG22 THR A 49 7.076 5.639 -4.865 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.294 6.450 -6.242 1.00 0.00 H new ATOM 708 N LEU A 50 3.281 6.460 -2.222 1.00 0.00 N ATOM 709 CA LEU A 50 2.153 6.605 -1.299 1.00 0.00 C ATOM 710 C LEU A 50 1.883 8.079 -1.027 1.00 0.00 C ATOM 711 O LEU A 50 2.787 8.835 -0.671 1.00 0.00 O ATOM 712 CB LEU A 50 2.483 5.783 -0.044 1.00 0.00 C ATOM 713 CG LEU A 50 1.427 5.703 1.039 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.104 5.190 0.481 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.920 4.766 2.139 1.00 0.00 C ATOM 0 H LEU A 50 4.201 6.494 -1.782 1.00 0.00 H new ATOM 0 HA LEU A 50 1.224 6.221 -1.720 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.718 4.767 -0.360 1.00 0.00 H new ATOM 0 HB3 LEU A 50 3.389 6.196 0.400 1.00 0.00 H new ATOM 0 HG LEU A 50 1.257 6.702 1.440 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -0.635 5.143 1.281 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.248 5.865 -0.299 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.248 4.194 0.061 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.168 4.700 2.925 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.096 3.775 1.721 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.849 5.153 2.557 1.00 0.00 H new ATOM 727 N SER A 51 0.708 8.527 -1.473 1.00 0.00 N ATOM 728 CA SER A 51 0.318 9.920 -1.303 1.00 0.00 C ATOM 729 C SER A 51 -0.230 10.149 0.103 1.00 0.00 C ATOM 730 O SER A 51 0.263 11.003 0.841 1.00 0.00 O ATOM 731 CB SER A 51 -0.687 10.352 -2.362 1.00 0.00 C ATOM 732 OG SER A 51 -0.886 11.754 -2.347 1.00 0.00 O ATOM 0 H SER A 51 0.018 7.948 -1.950 1.00 0.00 H new ATOM 0 HA SER A 51 1.207 10.538 -1.432 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.335 10.044 -3.346 1.00 0.00 H new ATOM 0 HB3 SER A 51 -1.637 9.847 -2.191 1.00 0.00 H new ATOM 0 HG SER A 51 -1.535 12.000 -3.039 1.00 0.00 H new ATOM 738 N HIS A 52 -1.073 9.217 0.542 1.00 0.00 N ATOM 739 CA HIS A 52 -1.499 9.169 1.934 1.00 0.00 C ATOM 740 C HIS A 52 -2.011 7.775 2.284 1.00 0.00 C ATOM 741 O HIS A 52 -2.679 7.126 1.479 1.00 0.00 O ATOM 742 CB HIS A 52 -2.595 10.209 2.281 1.00 0.00 C ATOM 743 CG HIS A 52 -3.790 10.104 1.378 1.00 0.00 C ATOM 744 ND1 HIS A 52 -5.022 9.655 1.783 1.00 0.00 N ATOM 745 CD2 HIS A 52 -3.863 10.237 0.031 1.00 0.00 C ATOM 746 CE1 HIS A 52 -5.812 9.544 0.726 1.00 0.00 C ATOM 747 NE2 HIS A 52 -5.134 9.893 -0.345 1.00 0.00 N ATOM 0 H HIS A 52 -1.473 8.487 -0.047 1.00 0.00 H new ATOM 0 HA HIS A 52 -0.617 9.416 2.525 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -2.911 10.069 3.315 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -2.176 11.213 2.209 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -5.287 9.441 2.744 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -3.066 10.555 -0.625 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -6.842 9.220 0.741 1.00 0.00 H new ATOM 756 N PHE A 53 -1.864 7.418 3.558 1.00 0.00 N ATOM 757 CA PHE A 53 -2.554 6.252 4.104 1.00 0.00 C ATOM 758 C PHE A 53 -4.063 6.454 4.030 1.00 0.00 C ATOM 759 O PHE A 53 -4.543 7.501 3.595 1.00 0.00 O ATOM 760 CB PHE A 53 -2.157 5.933 5.568 1.00 0.00 C ATOM 761 CG PHE A 53 -0.698 5.602 5.708 1.00 0.00 C ATOM 762 CD1 PHE A 53 0.321 6.524 5.467 1.00 0.00 C ATOM 763 CD2 PHE A 53 -0.377 4.341 6.218 1.00 0.00 C ATOM 764 CE1 PHE A 53 1.656 6.192 5.723 1.00 0.00 C ATOM 765 CE2 PHE A 53 0.944 3.964 6.407 1.00 0.00 C ATOM 766 CZ PHE A 53 1.960 4.896 6.178 1.00 0.00 C ATOM 0 H PHE A 53 -1.277 7.916 4.228 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.248 5.403 3.493 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.395 6.788 6.200 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.753 5.095 5.929 1.00 0.00 H new ATOM 0 HD1 PHE A 53 0.077 7.502 5.080 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.169 3.651 6.468 1.00 0.00 H new ATOM 0 HE1 PHE A 53 2.440 6.919 5.574 1.00 0.00 H new ATOM 0 HE2 PHE A 53 1.185 2.961 6.728 1.00 0.00 H new ATOM 0 HZ PHE A 53 2.989 4.618 6.352 1.00 0.00 H new ATOM 776 N GLY A 54 -4.788 5.349 4.202 1.00 0.00 N ATOM 777 CA GLY A 54 -6.237 5.363 4.078 1.00 0.00 C ATOM 778 C GLY A 54 -6.648 5.489 2.615 1.00 0.00 C ATOM 779 O GLY A 54 -5.854 5.232 1.709 1.00 0.00 O ATOM 0 H GLY A 54 -4.392 4.436 4.427 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.653 4.448 4.501 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -6.649 6.194 4.650 1.00 0.00 H new ATOM 783 N LYS A 55 -7.944 5.697 2.405 1.00 0.00 N ATOM 784 CA LYS A 55 -8.516 5.636 1.065 1.00 0.00 C ATOM 785 C LYS A 55 -8.557 7.024 0.440 1.00 0.00 C ATOM 786 O LYS A 55 -8.704 8.031 1.134 1.00 0.00 O ATOM 787 CB LYS A 55 -9.933 5.055 1.084 1.00 0.00 C ATOM 788 CG LYS A 55 -10.884 5.775 2.042 1.00 0.00 C ATOM 789 CD LYS A 55 -11.860 6.694 1.333 1.00 0.00 C ATOM 790 CE LYS A 55 -12.481 7.718 2.194 1.00 0.00 C ATOM 791 NZ LYS A 55 -13.725 7.239 2.812 1.00 0.00 N ATOM 0 H LYS A 55 -8.616 5.909 3.143 1.00 0.00 H new ATOM 0 HA LYS A 55 -7.878 4.982 0.471 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -10.346 5.098 0.076 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -9.880 4.002 1.362 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -11.442 5.035 2.615 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -10.300 6.356 2.756 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -11.339 7.193 0.516 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -12.648 6.089 0.886 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -11.778 8.010 2.974 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -12.690 8.610 1.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -14.128 7.990 3.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -14.406 6.984 2.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -13.523 6.403 3.397 1.00 0.00 H new ATOM 805 N CYS A 56 -8.693 7.047 -0.887 1.00 0.00 N ATOM 806 CA CYS A 56 -8.637 8.302 -1.623 1.00 0.00 C ATOM 807 C CYS A 56 -9.777 9.222 -1.195 1.00 0.00 C ATOM 808 O CYS A 56 -9.517 10.357 -0.766 1.00 0.00 O ATOM 809 CB CYS A 56 -8.655 8.059 -3.132 1.00 0.00 C ATOM 810 SG CYS A 56 -7.310 7.014 -3.738 1.00 0.00 S ATOM 811 OXT CYS A 56 -10.921 8.761 -1.075 1.00 0.00 O ATOM 0 H CYS A 56 -8.841 6.219 -1.464 1.00 0.00 H new ATOM 0 HA CYS A 56 -7.695 8.796 -1.385 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -9.606 7.599 -3.402 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -8.610 9.021 -3.643 1.00 0.00 H new