USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 259 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 27 LYS NZ :NH3+ -137:sc= 0.541 (180deg=-0.189) USER MOD Set 1.2: A 29 THR OG1 : rot -140:sc= -0.794 USER MOD Single : A 1 VAL N :NH3+ -111:sc= -2.2! (180deg=-3.8!) USER MOD Single : A 5 GLN : amide:sc= -2.21! C(o=-2.2!,f=-1.6!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= -0.0559 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -110:sc= 0.424 (180deg=-0.575) USER MOD Single : A 25 THR OG1 : rot 71:sc= 2.04 USER MOD Single : A 30 ASN : amide:sc= -0.226 K(o=-0.23,f=1) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 3.061 -6.892 5.109 1.00 1.00 N ATOM 2 CA VAL A 1 3.403 -6.652 6.540 1.00 1.00 C ATOM 3 C VAL A 1 3.708 -5.155 6.723 1.00 1.00 C ATOM 4 O VAL A 1 3.880 -4.424 5.765 1.00 1.00 O ATOM 5 CB VAL A 1 4.658 -7.465 6.942 1.00 1.00 C ATOM 6 CG1 VAL A 1 4.924 -7.433 8.469 1.00 1.00 C ATOM 7 CG2 VAL A 1 4.537 -8.946 6.495 1.00 1.00 C ATOM 0 H1 VAL A 1 2.052 -7.132 5.029 1.00 1.00 H new ATOM 0 H2 VAL A 1 3.258 -6.033 4.556 1.00 1.00 H new ATOM 0 H3 VAL A 1 3.634 -7.678 4.742 1.00 1.00 H new ATOM 0 HA VAL A 1 2.565 -6.960 7.165 1.00 1.00 H new ATOM 0 HB VAL A 1 5.495 -6.988 6.432 1.00 1.00 H new ATOM 0 HG11 VAL A 1 5.815 -8.019 8.695 1.00 1.00 H new ATOM 0 HG12 VAL A 1 5.076 -6.403 8.790 1.00 1.00 H new ATOM 0 HG13 VAL A 1 4.069 -7.855 8.996 1.00 1.00 H new ATOM 0 HG21 VAL A 1 5.434 -9.490 6.792 1.00 1.00 H new ATOM 0 HG22 VAL A 1 3.665 -9.398 6.967 1.00 1.00 H new ATOM 0 HG23 VAL A 1 4.427 -8.991 5.411 1.00 1.00 H new ATOM 19 N VAL A 2 3.756 -4.751 7.965 1.00 1.00 N ATOM 20 CA VAL A 2 4.050 -3.336 8.319 1.00 1.00 C ATOM 21 C VAL A 2 5.523 -3.040 8.034 1.00 1.00 C ATOM 22 O VAL A 2 6.392 -3.660 8.616 1.00 1.00 O ATOM 23 CB VAL A 2 3.672 -3.146 9.826 1.00 1.00 C ATOM 24 CG1 VAL A 2 4.373 -4.177 10.756 1.00 1.00 C ATOM 25 CG2 VAL A 2 4.012 -1.720 10.328 1.00 1.00 C ATOM 0 H VAL A 2 3.599 -5.361 8.767 1.00 1.00 H new ATOM 0 HA VAL A 2 3.470 -2.632 7.723 1.00 1.00 H new ATOM 0 HB VAL A 2 2.595 -3.307 9.874 1.00 1.00 H new ATOM 0 HG11 VAL A 2 4.074 -3.998 11.789 1.00 1.00 H new ATOM 0 HG12 VAL A 2 4.083 -5.186 10.464 1.00 1.00 H new ATOM 0 HG13 VAL A 2 5.454 -4.071 10.668 1.00 1.00 H new ATOM 0 HG21 VAL A 2 3.735 -1.628 11.378 1.00 1.00 H new ATOM 0 HG22 VAL A 2 5.082 -1.541 10.218 1.00 1.00 H new ATOM 0 HG23 VAL A 2 3.459 -0.986 9.741 1.00 1.00 H new ATOM 35 N ILE A 3 5.762 -2.107 7.144 1.00 1.00 N ATOM 36 CA ILE A 3 7.182 -1.761 6.805 1.00 1.00 C ATOM 37 C ILE A 3 7.482 -0.263 6.775 1.00 1.00 C ATOM 38 O ILE A 3 6.633 0.566 6.515 1.00 1.00 O ATOM 39 CB ILE A 3 7.567 -2.388 5.412 1.00 1.00 C ATOM 40 CG1 ILE A 3 6.797 -1.757 4.217 1.00 1.00 C ATOM 41 CG2 ILE A 3 7.208 -3.872 5.481 1.00 1.00 C ATOM 42 CD1 ILE A 3 7.325 -2.299 2.868 1.00 1.00 C ATOM 0 H ILE A 3 5.049 -1.576 6.644 1.00 1.00 H new ATOM 0 HA ILE A 3 7.784 -2.180 7.612 1.00 1.00 H new ATOM 0 HB ILE A 3 8.627 -2.206 5.237 1.00 1.00 H new ATOM 0 HG12 ILE A 3 5.733 -1.976 4.309 1.00 1.00 H new ATOM 0 HG13 ILE A 3 6.903 -0.672 4.244 1.00 1.00 H new ATOM 0 HG21 ILE A 3 7.458 -4.351 4.534 1.00 1.00 H new ATOM 0 HG22 ILE A 3 7.770 -4.345 6.286 1.00 1.00 H new ATOM 0 HG23 ILE A 3 6.140 -3.980 5.671 1.00 1.00 H new ATOM 0 HD11 ILE A 3 6.769 -1.841 2.049 1.00 1.00 H new ATOM 0 HD12 ILE A 3 8.383 -2.057 2.768 1.00 1.00 H new ATOM 0 HD13 ILE A 3 7.195 -3.381 2.835 1.00 1.00 H new ATOM 54 N GLY A 4 8.736 -0.015 7.051 1.00 1.00 N ATOM 55 CA GLY A 4 9.293 1.358 7.087 1.00 1.00 C ATOM 56 C GLY A 4 9.019 2.087 5.775 1.00 1.00 C ATOM 57 O GLY A 4 8.738 3.266 5.805 1.00 1.00 O ATOM 0 H GLY A 4 9.419 -0.743 7.260 1.00 1.00 H new ATOM 0 HA2 GLY A 4 8.853 1.913 7.916 1.00 1.00 H new ATOM 0 HA3 GLY A 4 10.367 1.315 7.267 1.00 1.00 H new ATOM 61 N GLN A 5 9.118 1.342 4.690 1.00 1.00 N ATOM 62 CA GLN A 5 8.882 1.876 3.307 1.00 1.00 C ATOM 63 C GLN A 5 7.819 2.983 3.340 1.00 1.00 C ATOM 64 O GLN A 5 6.639 2.711 3.455 1.00 1.00 O ATOM 65 CB GLN A 5 8.447 0.699 2.397 1.00 1.00 C ATOM 66 CG GLN A 5 8.548 1.064 0.895 1.00 1.00 C ATOM 67 CD GLN A 5 7.527 2.143 0.515 1.00 1.00 C ATOM 68 OE1 GLN A 5 6.337 1.950 0.633 1.00 1.00 O ATOM 69 NE2 GLN A 5 7.955 3.290 0.062 1.00 1.00 N ATOM 0 H GLN A 5 9.361 0.352 4.712 1.00 1.00 H new ATOM 0 HA GLN A 5 9.796 2.317 2.909 1.00 1.00 H new ATOM 0 HB2 GLN A 5 9.073 -0.170 2.603 1.00 1.00 H new ATOM 0 HB3 GLN A 5 7.421 0.416 2.634 1.00 1.00 H new ATOM 0 HG2 GLN A 5 9.554 1.418 0.671 1.00 1.00 H new ATOM 0 HG3 GLN A 5 8.381 0.173 0.290 1.00 1.00 H new ATOM 0 HE21 GLN A 5 8.956 3.457 -0.039 1.00 1.00 H new ATOM 0 HE22 GLN A 5 7.288 4.019 -0.191 1.00 1.00 H new ATOM 78 N ARG A 6 8.308 4.194 3.248 1.00 1.00 N ATOM 79 CA ARG A 6 7.441 5.410 3.268 1.00 1.00 C ATOM 80 C ARG A 6 6.114 5.299 2.499 1.00 1.00 C ATOM 81 O ARG A 6 5.996 4.560 1.542 1.00 1.00 O ATOM 82 CB ARG A 6 8.257 6.596 2.703 1.00 1.00 C ATOM 83 CG ARG A 6 8.707 6.304 1.245 1.00 1.00 C ATOM 84 CD ARG A 6 9.513 7.490 0.692 1.00 1.00 C ATOM 85 NE ARG A 6 10.741 7.666 1.526 1.00 1.00 N ATOM 86 CZ ARG A 6 11.923 7.537 0.985 1.00 1.00 C ATOM 87 NH1 ARG A 6 12.453 6.348 0.912 1.00 1.00 N ATOM 88 NH2 ARG A 6 12.535 8.600 0.540 1.00 1.00 N ATOM 0 H ARG A 6 9.304 4.395 3.157 1.00 1.00 H new ATOM 0 HA ARG A 6 7.151 5.551 4.309 1.00 1.00 H new ATOM 0 HB2 ARG A 6 7.655 7.504 2.729 1.00 1.00 H new ATOM 0 HB3 ARG A 6 9.130 6.775 3.330 1.00 1.00 H new ATOM 0 HG2 ARG A 6 9.313 5.399 1.218 1.00 1.00 H new ATOM 0 HG3 ARG A 6 7.835 6.123 0.617 1.00 1.00 H new ATOM 0 HD2 ARG A 6 9.785 7.310 -0.348 1.00 1.00 H new ATOM 0 HD3 ARG A 6 8.910 8.398 0.711 1.00 1.00 H new ATOM 0 HE ARG A 6 10.656 7.887 2.518 1.00 1.00 H new ATOM 0 HH11 ARG A 6 11.946 5.540 1.274 1.00 1.00 H new ATOM 0 HH12 ARG A 6 13.375 6.225 0.493 1.00 1.00 H new ATOM 0 HH21 ARG A 6 12.090 9.515 0.617 1.00 1.00 H new ATOM 0 HH22 ARG A 6 13.458 8.516 0.115 1.00 1.00 H new ATOM 102 N CYS A 7 5.160 6.060 2.964 1.00 1.00 N ATOM 103 CA CYS A 7 3.815 6.078 2.339 1.00 1.00 C ATOM 104 C CYS A 7 3.522 7.430 1.676 1.00 1.00 C ATOM 105 O CYS A 7 4.072 8.447 2.048 1.00 1.00 O ATOM 106 CB CYS A 7 2.751 5.815 3.404 1.00 1.00 C ATOM 107 SG CYS A 7 1.088 6.386 2.974 1.00 1.00 S ATOM 0 H CYS A 7 5.263 6.681 3.767 1.00 1.00 H new ATOM 0 HA CYS A 7 3.793 5.301 1.575 1.00 1.00 H new ATOM 0 HB2 CYS A 7 2.712 4.744 3.602 1.00 1.00 H new ATOM 0 HB3 CYS A 7 3.058 6.299 4.331 1.00 1.00 H new ATOM 112 N TYR A 8 2.651 7.364 0.703 1.00 1.00 N ATOM 113 CA TYR A 8 2.213 8.557 -0.070 1.00 1.00 C ATOM 114 C TYR A 8 0.699 8.593 0.147 1.00 1.00 C ATOM 115 O TYR A 8 0.146 9.511 0.719 1.00 1.00 O ATOM 116 CB TYR A 8 2.541 8.330 -1.540 1.00 1.00 C ATOM 117 CG TYR A 8 2.283 9.563 -2.439 1.00 1.00 C ATOM 118 CD1 TYR A 8 1.929 10.809 -1.938 1.00 1.00 C ATOM 119 CD2 TYR A 8 2.415 9.421 -3.808 1.00 1.00 C ATOM 120 CE1 TYR A 8 1.713 11.873 -2.787 1.00 1.00 C ATOM 121 CE2 TYR A 8 2.198 10.487 -4.654 1.00 1.00 C ATOM 122 CZ TYR A 8 1.847 11.721 -4.151 1.00 1.00 C ATOM 123 OH TYR A 8 1.627 12.790 -4.997 1.00 1.00 O ATOM 0 H TYR A 8 2.210 6.494 0.404 1.00 1.00 H new ATOM 0 HA TYR A 8 2.694 9.487 0.234 1.00 1.00 H new ATOM 0 HB2 TYR A 8 3.589 8.042 -1.628 1.00 1.00 H new ATOM 0 HB3 TYR A 8 1.948 7.493 -1.909 1.00 1.00 H new ATOM 0 HD1 TYR A 8 1.822 10.946 -0.872 1.00 1.00 H new ATOM 0 HD2 TYR A 8 2.692 8.462 -4.220 1.00 1.00 H new ATOM 0 HE1 TYR A 8 1.436 12.834 -2.380 1.00 1.00 H new ATOM 0 HE2 TYR A 8 2.304 10.354 -5.721 1.00 1.00 H new ATOM 0 HH TYR A 8 1.766 12.507 -5.925 1.00 1.00 H new ATOM 133 N ARG A 9 0.112 7.535 -0.342 1.00 1.00 N ATOM 134 CA ARG A 9 -1.356 7.308 -0.266 1.00 1.00 C ATOM 135 C ARG A 9 -1.547 6.002 0.521 1.00 1.00 C ATOM 136 O ARG A 9 -0.588 5.278 0.723 1.00 1.00 O ATOM 137 CB ARG A 9 -1.934 7.127 -1.682 1.00 1.00 C ATOM 138 CG ARG A 9 -1.342 8.130 -2.702 1.00 1.00 C ATOM 139 CD ARG A 9 -1.655 9.587 -2.334 1.00 1.00 C ATOM 140 NE ARG A 9 -0.979 10.443 -3.352 1.00 1.00 N ATOM 141 CZ ARG A 9 -1.665 11.258 -4.106 1.00 1.00 C ATOM 142 NH1 ARG A 9 -2.644 10.787 -4.830 1.00 1.00 N ATOM 143 NH2 ARG A 9 -1.346 12.522 -4.113 1.00 1.00 N ATOM 0 H ARG A 9 0.618 6.785 -0.813 1.00 1.00 H new ATOM 0 HA ARG A 9 -1.860 8.150 0.208 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -1.738 6.110 -2.023 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -3.017 7.248 -1.646 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -0.262 7.995 -2.756 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -1.740 7.914 -3.694 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -2.731 9.763 -2.334 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -1.294 9.819 -1.332 1.00 1.00 H new ATOM 0 HE ARG A 9 0.034 10.390 -3.460 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -2.866 9.792 -4.802 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -3.187 11.414 -5.423 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -0.574 12.856 -3.537 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -1.869 13.177 -4.695 1.00 1.00 H new ATOM 157 N SER A 10 -2.761 5.747 0.943 1.00 1.00 N ATOM 158 CA SER A 10 -3.073 4.498 1.725 1.00 1.00 C ATOM 159 C SER A 10 -2.256 3.273 1.271 1.00 1.00 C ATOM 160 O SER A 10 -1.592 2.671 2.093 1.00 1.00 O ATOM 161 CB SER A 10 -4.563 4.140 1.604 1.00 1.00 C ATOM 162 OG SER A 10 -5.233 5.215 2.246 1.00 1.00 O ATOM 0 H SER A 10 -3.563 6.356 0.779 1.00 1.00 H new ATOM 0 HA SER A 10 -2.805 4.728 2.756 1.00 1.00 H new ATOM 0 HB2 SER A 10 -4.867 4.047 0.561 1.00 1.00 H new ATOM 0 HB3 SER A 10 -4.784 3.188 2.086 1.00 1.00 H new ATOM 0 HG SER A 10 -6.201 5.065 2.212 1.00 1.00 H new ATOM 168 N PRO A 11 -2.316 2.929 0.001 1.00 1.00 N ATOM 169 CA PRO A 11 -1.460 1.857 -0.554 1.00 1.00 C ATOM 170 C PRO A 11 0.027 2.212 -0.476 1.00 1.00 C ATOM 171 O PRO A 11 0.631 1.991 0.548 1.00 1.00 O ATOM 172 CB PRO A 11 -1.988 1.683 -1.990 1.00 1.00 C ATOM 173 CG PRO A 11 -2.459 3.111 -2.341 1.00 1.00 C ATOM 174 CD PRO A 11 -3.191 3.507 -1.063 1.00 1.00 C ATOM 0 HA PRO A 11 -1.515 0.924 0.007 1.00 1.00 H new ATOM 0 HB2 PRO A 11 -1.211 1.332 -2.669 1.00 1.00 H new ATOM 0 HB3 PRO A 11 -2.804 0.962 -2.039 1.00 1.00 H new ATOM 0 HG2 PRO A 11 -1.624 3.777 -2.560 1.00 1.00 H new ATOM 0 HG3 PRO A 11 -3.115 3.125 -3.212 1.00 1.00 H new ATOM 0 HD2 PRO A 11 -3.286 4.589 -0.968 1.00 1.00 H new ATOM 0 HD3 PRO A 11 -4.199 3.095 -1.028 1.00 1.00 H new ATOM 182 N ASP A 12 0.550 2.756 -1.551 1.00 1.00 N ATOM 183 CA ASP A 12 1.993 3.166 -1.689 1.00 1.00 C ATOM 184 C ASP A 12 2.885 2.154 -0.940 1.00 1.00 C ATOM 185 O ASP A 12 3.910 2.464 -0.365 1.00 1.00 O ATOM 186 CB ASP A 12 2.153 4.590 -1.100 1.00 1.00 C ATOM 187 CG ASP A 12 3.499 5.191 -1.555 1.00 1.00 C ATOM 188 OD1 ASP A 12 3.596 5.455 -2.742 1.00 1.00 O ATOM 189 OD2 ASP A 12 4.357 5.360 -0.705 1.00 1.00 O ATOM 0 H ASP A 12 0.001 2.944 -2.390 1.00 1.00 H new ATOM 0 HA ASP A 12 2.295 3.176 -2.736 1.00 1.00 H new ATOM 0 HB2 ASP A 12 1.330 5.225 -1.429 1.00 1.00 H new ATOM 0 HB3 ASP A 12 2.110 4.551 -0.012 1.00 1.00 H new ATOM 194 N CYS A 13 2.391 0.950 -1.027 1.00 1.00 N ATOM 195 CA CYS A 13 2.990 -0.261 -0.416 1.00 1.00 C ATOM 196 C CYS A 13 2.296 -1.562 -0.876 1.00 1.00 C ATOM 197 O CYS A 13 2.890 -2.611 -0.742 1.00 1.00 O ATOM 198 CB CYS A 13 2.885 -0.166 1.076 1.00 1.00 C ATOM 199 SG CYS A 13 3.682 -1.508 1.993 1.00 1.00 S ATOM 0 H CYS A 13 1.531 0.751 -1.538 1.00 1.00 H new ATOM 0 HA CYS A 13 4.031 -0.304 -0.738 1.00 1.00 H new ATOM 0 HB2 CYS A 13 3.322 0.780 1.395 1.00 1.00 H new ATOM 0 HB3 CYS A 13 1.830 -0.138 1.349 1.00 1.00 H new ATOM 204 N TYR A 14 1.078 -1.485 -1.382 1.00 1.00 N ATOM 205 CA TYR A 14 0.320 -2.692 -1.860 1.00 1.00 C ATOM 206 C TYR A 14 1.250 -3.676 -2.565 1.00 1.00 C ATOM 207 O TYR A 14 1.359 -4.810 -2.150 1.00 1.00 O ATOM 208 CB TYR A 14 -0.774 -2.228 -2.842 1.00 1.00 C ATOM 209 CG TYR A 14 -2.095 -1.748 -2.190 1.00 1.00 C ATOM 210 CD1 TYR A 14 -2.253 -1.540 -0.833 1.00 1.00 C ATOM 211 CD2 TYR A 14 -3.178 -1.530 -3.024 1.00 1.00 C ATOM 212 CE1 TYR A 14 -3.471 -1.124 -0.335 1.00 1.00 C ATOM 213 CE2 TYR A 14 -4.390 -1.117 -2.522 1.00 1.00 C ATOM 214 CZ TYR A 14 -4.545 -0.912 -1.171 1.00 1.00 C ATOM 215 OH TYR A 14 -5.758 -0.496 -0.660 1.00 1.00 O ATOM 0 H TYR A 14 0.567 -0.608 -1.485 1.00 1.00 H new ATOM 0 HA TYR A 14 -0.124 -3.197 -1.002 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -0.373 -1.416 -3.449 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -1.002 -3.050 -3.520 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -1.423 -1.703 -0.162 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -3.069 -1.687 -4.087 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -3.584 -0.962 0.727 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -5.222 -0.953 -3.191 1.00 1.00 H new ATOM 0 HH TYR A 14 -6.403 -0.395 -1.391 1.00 1.00 H new ATOM 225 N SER A 15 1.874 -3.197 -3.606 1.00 1.00 N ATOM 226 CA SER A 15 2.830 -4.029 -4.409 1.00 1.00 C ATOM 227 C SER A 15 3.832 -4.786 -3.517 1.00 1.00 C ATOM 228 O SER A 15 4.156 -5.924 -3.782 1.00 1.00 O ATOM 229 CB SER A 15 3.583 -3.101 -5.383 1.00 1.00 C ATOM 230 OG SER A 15 4.220 -2.146 -4.546 1.00 1.00 O ATOM 0 H SER A 15 1.762 -2.242 -3.945 1.00 1.00 H new ATOM 0 HA SER A 15 2.262 -4.782 -4.955 1.00 1.00 H new ATOM 0 HB2 SER A 15 4.310 -3.655 -5.977 1.00 1.00 H new ATOM 0 HB3 SER A 15 2.899 -2.621 -6.083 1.00 1.00 H new ATOM 0 HG SER A 15 4.727 -1.514 -5.098 1.00 1.00 H new ATOM 236 N ALA A 16 4.297 -4.117 -2.490 1.00 1.00 N ATOM 237 CA ALA A 16 5.272 -4.740 -1.543 1.00 1.00 C ATOM 238 C ALA A 16 4.567 -5.823 -0.719 1.00 1.00 C ATOM 239 O ALA A 16 5.048 -6.934 -0.605 1.00 1.00 O ATOM 240 CB ALA A 16 5.845 -3.655 -0.610 1.00 1.00 C ATOM 0 H ALA A 16 4.039 -3.156 -2.266 1.00 1.00 H new ATOM 0 HA ALA A 16 6.088 -5.196 -2.104 1.00 1.00 H new ATOM 0 HB1 ALA A 16 6.556 -4.108 0.081 1.00 1.00 H new ATOM 0 HB2 ALA A 16 6.351 -2.894 -1.204 1.00 1.00 H new ATOM 0 HB3 ALA A 16 5.034 -3.195 -0.046 1.00 1.00 H new ATOM 246 N CYS A 17 3.436 -5.464 -0.165 1.00 1.00 N ATOM 247 CA CYS A 17 2.670 -6.451 0.653 1.00 1.00 C ATOM 248 C CYS A 17 2.433 -7.677 -0.223 1.00 1.00 C ATOM 249 O CYS A 17 2.537 -8.790 0.237 1.00 1.00 O ATOM 250 CB CYS A 17 1.305 -5.892 1.100 1.00 1.00 C ATOM 251 SG CYS A 17 0.587 -6.765 2.518 1.00 1.00 S ATOM 0 H CYS A 17 3.014 -4.539 -0.243 1.00 1.00 H new ATOM 0 HA CYS A 17 3.240 -6.688 1.551 1.00 1.00 H new ATOM 0 HB2 CYS A 17 1.420 -4.838 1.354 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.609 -5.944 0.263 1.00 1.00 H new ATOM 256 N LYS A 18 2.117 -7.434 -1.474 1.00 1.00 N ATOM 257 CA LYS A 18 1.871 -8.543 -2.438 1.00 1.00 C ATOM 258 C LYS A 18 3.160 -9.373 -2.488 1.00 1.00 C ATOM 259 O LYS A 18 3.161 -10.572 -2.300 1.00 1.00 O ATOM 260 CB LYS A 18 1.549 -7.938 -3.805 1.00 1.00 C ATOM 261 CG LYS A 18 1.222 -9.072 -4.810 1.00 1.00 C ATOM 262 CD LYS A 18 0.492 -8.515 -6.042 1.00 1.00 C ATOM 263 CE LYS A 18 -0.930 -8.110 -5.637 1.00 1.00 C ATOM 264 NZ LYS A 18 -1.658 -7.579 -6.818 1.00 1.00 N ATOM 0 H LYS A 18 2.019 -6.499 -1.869 1.00 1.00 H new ATOM 0 HA LYS A 18 1.033 -9.174 -2.143 1.00 1.00 H new ATOM 0 HB2 LYS A 18 0.703 -7.256 -3.722 1.00 1.00 H new ATOM 0 HB3 LYS A 18 2.396 -7.353 -4.164 1.00 1.00 H new ATOM 0 HG2 LYS A 18 2.143 -9.566 -5.120 1.00 1.00 H new ATOM 0 HG3 LYS A 18 0.603 -9.827 -4.325 1.00 1.00 H new ATOM 0 HD2 LYS A 18 1.029 -7.655 -6.441 1.00 1.00 H new ATOM 0 HD3 LYS A 18 0.459 -9.265 -6.832 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -1.460 -8.970 -5.228 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -0.893 -7.355 -4.852 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -2.622 -7.306 -6.538 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -1.157 -6.747 -7.190 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -1.706 -8.312 -7.554 1.00 1.00 H new ATOM 278 N LYS A 19 4.228 -8.665 -2.750 1.00 1.00 N ATOM 279 CA LYS A 19 5.589 -9.272 -2.835 1.00 1.00 C ATOM 280 C LYS A 19 5.837 -10.176 -1.609 1.00 1.00 C ATOM 281 O LYS A 19 6.493 -11.195 -1.716 1.00 1.00 O ATOM 282 CB LYS A 19 6.621 -8.127 -2.898 1.00 1.00 C ATOM 283 CG LYS A 19 7.995 -8.682 -3.291 1.00 1.00 C ATOM 284 CD LYS A 19 9.068 -7.564 -3.263 1.00 1.00 C ATOM 285 CE LYS A 19 8.761 -6.472 -4.311 1.00 1.00 C ATOM 286 NZ LYS A 19 9.825 -5.434 -4.279 1.00 1.00 N ATOM 0 H LYS A 19 4.211 -7.658 -2.914 1.00 1.00 H new ATOM 0 HA LYS A 19 5.679 -9.892 -3.727 1.00 1.00 H new ATOM 0 HB2 LYS A 19 6.301 -7.378 -3.622 1.00 1.00 H new ATOM 0 HB3 LYS A 19 6.684 -7.629 -1.930 1.00 1.00 H new ATOM 0 HG2 LYS A 19 8.279 -9.482 -2.607 1.00 1.00 H new ATOM 0 HG3 LYS A 19 7.944 -9.119 -4.288 1.00 1.00 H new ATOM 0 HD2 LYS A 19 9.107 -7.118 -2.269 1.00 1.00 H new ATOM 0 HD3 LYS A 19 10.051 -7.994 -3.458 1.00 1.00 H new ATOM 0 HE2 LYS A 19 8.701 -6.915 -5.305 1.00 1.00 H new ATOM 0 HE3 LYS A 19 7.791 -6.019 -4.105 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 9.616 -4.700 -4.986 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 9.862 -5.003 -3.333 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 10.743 -5.871 -4.496 1.00 1.00 H new ATOM 300 N LEU A 20 5.293 -9.767 -0.483 1.00 1.00 N ATOM 301 CA LEU A 20 5.464 -10.560 0.773 1.00 1.00 C ATOM 302 C LEU A 20 4.492 -11.761 0.879 1.00 1.00 C ATOM 303 O LEU A 20 4.941 -12.863 1.121 1.00 1.00 O ATOM 304 CB LEU A 20 5.247 -9.617 1.984 1.00 1.00 C ATOM 305 CG LEU A 20 6.311 -8.482 2.014 1.00 1.00 C ATOM 306 CD1 LEU A 20 5.951 -7.479 3.135 1.00 1.00 C ATOM 307 CD2 LEU A 20 7.713 -9.064 2.313 1.00 1.00 C ATOM 0 H LEU A 20 4.738 -8.917 -0.384 1.00 1.00 H new ATOM 0 HA LEU A 20 6.472 -10.975 0.762 1.00 1.00 H new ATOM 0 HB2 LEU A 20 4.249 -9.182 1.934 1.00 1.00 H new ATOM 0 HB3 LEU A 20 5.299 -10.191 2.909 1.00 1.00 H new ATOM 0 HG LEU A 20 6.322 -7.988 1.042 1.00 1.00 H new ATOM 0 HD11 LEU A 20 6.693 -6.681 3.161 1.00 1.00 H new ATOM 0 HD12 LEU A 20 4.967 -7.053 2.940 1.00 1.00 H new ATOM 0 HD13 LEU A 20 5.939 -7.995 4.095 1.00 1.00 H new ATOM 0 HD21 LEU A 20 8.446 -8.257 2.330 1.00 1.00 H new ATOM 0 HD22 LEU A 20 7.700 -9.564 3.282 1.00 1.00 H new ATOM 0 HD23 LEU A 20 7.982 -9.782 1.538 1.00 1.00 H new ATOM 319 N VAL A 21 3.212 -11.532 0.700 1.00 1.00 N ATOM 320 CA VAL A 21 2.194 -12.637 0.788 1.00 1.00 C ATOM 321 C VAL A 21 1.537 -12.906 -0.573 1.00 1.00 C ATOM 322 O VAL A 21 1.391 -14.052 -0.955 1.00 1.00 O ATOM 323 CB VAL A 21 1.118 -12.238 1.863 1.00 1.00 C ATOM 324 CG1 VAL A 21 0.313 -10.975 1.478 1.00 1.00 C ATOM 325 CG2 VAL A 21 0.140 -13.415 2.088 1.00 1.00 C ATOM 0 H VAL A 21 2.821 -10.613 0.493 1.00 1.00 H new ATOM 0 HA VAL A 21 2.690 -13.561 1.085 1.00 1.00 H new ATOM 0 HB VAL A 21 1.663 -12.008 2.778 1.00 1.00 H new ATOM 0 HG11 VAL A 21 -0.412 -10.753 2.261 1.00 1.00 H new ATOM 0 HG12 VAL A 21 0.993 -10.131 1.364 1.00 1.00 H new ATOM 0 HG13 VAL A 21 -0.210 -11.149 0.538 1.00 1.00 H new ATOM 0 HG21 VAL A 21 -0.603 -13.133 2.834 1.00 1.00 H new ATOM 0 HG22 VAL A 21 -0.360 -13.657 1.150 1.00 1.00 H new ATOM 0 HG23 VAL A 21 0.694 -14.286 2.439 1.00 1.00 H new ATOM 335 N GLY A 22 1.163 -11.859 -1.267 1.00 1.00 N ATOM 336 CA GLY A 22 0.516 -11.988 -2.605 1.00 1.00 C ATOM 337 C GLY A 22 -0.778 -11.188 -2.751 1.00 1.00 C ATOM 338 O GLY A 22 -1.504 -11.398 -3.702 1.00 1.00 O ATOM 0 H GLY A 22 1.284 -10.897 -0.951 1.00 1.00 H new ATOM 0 HA2 GLY A 22 1.220 -11.662 -3.370 1.00 1.00 H new ATOM 0 HA3 GLY A 22 0.304 -13.040 -2.794 1.00 1.00 H new ATOM 342 N LYS A 23 -1.032 -10.301 -1.824 1.00 1.00 N ATOM 343 CA LYS A 23 -2.276 -9.460 -1.862 1.00 1.00 C ATOM 344 C LYS A 23 -1.919 -7.965 -1.783 1.00 1.00 C ATOM 345 O LYS A 23 -1.157 -7.572 -0.921 1.00 1.00 O ATOM 346 CB LYS A 23 -3.180 -9.809 -0.665 1.00 1.00 C ATOM 347 CG LYS A 23 -3.647 -11.296 -0.612 1.00 1.00 C ATOM 348 CD LYS A 23 -4.875 -11.582 -1.532 1.00 1.00 C ATOM 349 CE LYS A 23 -4.485 -11.932 -2.980 1.00 1.00 C ATOM 350 NZ LYS A 23 -3.675 -13.186 -3.002 1.00 1.00 N ATOM 0 H LYS A 23 -0.422 -10.118 -1.027 1.00 1.00 H new ATOM 0 HA LYS A 23 -2.795 -9.663 -2.799 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.645 -9.577 0.256 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -4.060 -9.167 -0.693 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -2.820 -11.942 -0.908 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -3.902 -11.555 0.416 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -5.452 -12.405 -1.110 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -5.525 -10.707 -1.540 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -5.382 -12.058 -3.587 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -3.915 -11.113 -3.420 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -2.691 -12.960 -3.253 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -3.699 -13.631 -2.062 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -4.070 -13.842 -3.706 1.00 1.00 H new ATOM 364 N ALA A 24 -2.475 -7.198 -2.695 1.00 1.00 N ATOM 365 CA ALA A 24 -2.252 -5.710 -2.763 1.00 1.00 C ATOM 366 C ALA A 24 -2.999 -5.027 -1.603 1.00 1.00 C ATOM 367 O ALA A 24 -3.961 -4.311 -1.799 1.00 1.00 O ATOM 368 CB ALA A 24 -2.766 -5.204 -4.127 1.00 1.00 C ATOM 0 H ALA A 24 -3.096 -7.554 -3.421 1.00 1.00 H new ATOM 0 HA ALA A 24 -1.192 -5.473 -2.669 1.00 1.00 H new ATOM 0 HB1 ALA A 24 -2.614 -4.127 -4.196 1.00 1.00 H new ATOM 0 HB2 ALA A 24 -2.219 -5.700 -4.929 1.00 1.00 H new ATOM 0 HB3 ALA A 24 -3.829 -5.427 -4.221 1.00 1.00 H new ATOM 374 N THR A 25 -2.516 -5.283 -0.421 1.00 1.00 N ATOM 375 CA THR A 25 -3.070 -4.751 0.824 1.00 1.00 C ATOM 376 C THR A 25 -2.087 -3.870 1.600 1.00 1.00 C ATOM 377 O THR A 25 -0.962 -3.662 1.186 1.00 1.00 O ATOM 378 CB THR A 25 -3.470 -5.973 1.613 1.00 1.00 C ATOM 379 OG1 THR A 25 -2.384 -6.891 1.513 1.00 1.00 O ATOM 380 CG2 THR A 25 -4.678 -6.702 1.009 1.00 1.00 C ATOM 0 H THR A 25 -1.704 -5.883 -0.276 1.00 1.00 H new ATOM 0 HA THR A 25 -3.910 -4.086 0.625 1.00 1.00 H new ATOM 0 HB THR A 25 -3.716 -5.656 2.626 1.00 1.00 H new ATOM 0 HG1 THR A 25 -1.623 -6.556 2.032 1.00 1.00 H new ATOM 0 HG21 THR A 25 -4.920 -7.572 1.619 1.00 1.00 H new ATOM 0 HG22 THR A 25 -5.534 -6.028 0.983 1.00 1.00 H new ATOM 0 HG23 THR A 25 -4.439 -7.024 -0.005 1.00 1.00 H new ATOM 388 N GLY A 26 -2.574 -3.390 2.717 1.00 1.00 N ATOM 389 CA GLY A 26 -1.777 -2.515 3.627 1.00 1.00 C ATOM 390 C GLY A 26 -2.332 -1.106 3.733 1.00 1.00 C ATOM 391 O GLY A 26 -3.064 -0.656 2.875 1.00 1.00 O ATOM 0 H GLY A 26 -3.522 -3.576 3.044 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -1.748 -2.964 4.620 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -0.749 -2.468 3.268 1.00 1.00 H new ATOM 395 N LYS A 27 -1.959 -0.453 4.801 1.00 1.00 N ATOM 396 CA LYS A 27 -2.424 0.932 5.019 1.00 1.00 C ATOM 397 C LYS A 27 -1.207 1.818 5.272 1.00 1.00 C ATOM 398 O LYS A 27 -0.074 1.363 5.332 1.00 1.00 O ATOM 399 CB LYS A 27 -3.408 0.971 6.236 1.00 1.00 C ATOM 400 CG LYS A 27 -2.696 0.686 7.575 1.00 1.00 C ATOM 401 CD LYS A 27 -3.682 0.730 8.767 1.00 1.00 C ATOM 402 CE LYS A 27 -4.343 2.120 8.913 1.00 1.00 C ATOM 403 NZ LYS A 27 -3.310 3.187 9.054 1.00 1.00 N ATOM 0 H LYS A 27 -1.351 -0.827 5.529 1.00 1.00 H new ATOM 0 HA LYS A 27 -2.957 1.298 4.142 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -3.886 1.949 6.282 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -4.199 0.237 6.084 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -2.219 -0.293 7.533 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -1.905 1.419 7.730 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -4.454 -0.027 8.629 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -3.152 0.481 9.686 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -4.966 2.324 8.042 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -4.999 2.126 9.783 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -3.599 3.854 9.798 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -2.399 2.756 9.310 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -3.211 3.696 8.152 1.00 1.00 H new ATOM 417 N CYS A 28 -1.526 3.074 5.418 1.00 1.00 N ATOM 418 CA CYS A 28 -0.513 4.131 5.668 1.00 1.00 C ATOM 419 C CYS A 28 -0.547 4.467 7.150 1.00 1.00 C ATOM 420 O CYS A 28 -1.500 5.013 7.670 1.00 1.00 O ATOM 421 CB CYS A 28 -0.896 5.308 4.826 1.00 1.00 C ATOM 422 SG CYS A 28 0.179 6.751 4.733 1.00 1.00 S ATOM 0 H CYS A 28 -2.484 3.420 5.372 1.00 1.00 H new ATOM 0 HA CYS A 28 0.499 3.819 5.411 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -1.036 4.944 3.808 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -1.868 5.653 5.177 1.00 1.00 H new ATOM 427 N THR A 29 0.528 4.096 7.756 1.00 1.00 N ATOM 428 CA THR A 29 0.713 4.321 9.230 1.00 1.00 C ATOM 429 C THR A 29 2.008 5.063 9.524 1.00 1.00 C ATOM 430 O THR A 29 3.085 4.600 9.214 1.00 1.00 O ATOM 431 CB THR A 29 0.748 2.987 9.942 1.00 1.00 C ATOM 432 OG1 THR A 29 -0.441 2.312 9.583 1.00 1.00 O ATOM 433 CG2 THR A 29 0.672 3.111 11.461 1.00 1.00 C ATOM 0 H THR A 29 1.313 3.635 7.296 1.00 1.00 H new ATOM 0 HA THR A 29 -0.122 4.926 9.583 1.00 1.00 H new ATOM 0 HB THR A 29 1.679 2.492 9.666 1.00 1.00 H new ATOM 0 HG1 THR A 29 -0.801 1.845 10.366 1.00 1.00 H new ATOM 0 HG21 THR A 29 0.702 2.118 11.909 1.00 1.00 H new ATOM 0 HG22 THR A 29 1.518 3.697 11.821 1.00 1.00 H new ATOM 0 HG23 THR A 29 -0.258 3.607 11.740 1.00 1.00 H new ATOM 441 N ASN A 30 1.828 6.194 10.147 1.00 1.00 N ATOM 442 CA ASN A 30 2.952 7.104 10.538 1.00 1.00 C ATOM 443 C ASN A 30 3.888 7.323 9.330 1.00 1.00 C ATOM 444 O ASN A 30 5.100 7.310 9.431 1.00 1.00 O ATOM 445 CB ASN A 30 3.685 6.434 11.734 1.00 1.00 C ATOM 446 CG ASN A 30 4.569 7.444 12.481 1.00 1.00 C ATOM 447 OD1 ASN A 30 5.523 7.987 11.957 1.00 1.00 O ATOM 448 ND2 ASN A 30 4.275 7.720 13.721 1.00 1.00 N ATOM 0 H ASN A 30 0.907 6.543 10.414 1.00 1.00 H new ATOM 0 HA ASN A 30 2.593 8.088 10.839 1.00 1.00 H new ATOM 0 HB2 ASN A 30 2.953 6.010 12.421 1.00 1.00 H new ATOM 0 HB3 ASN A 30 4.298 5.609 11.372 1.00 1.00 H new ATOM 0 HD21 ASN A 30 4.843 8.387 14.244 1.00 1.00 H new ATOM 0 HD22 ASN A 30 3.477 7.269 14.168 1.00 1.00 H new ATOM 455 N GLY A 31 3.253 7.521 8.199 1.00 1.00 N ATOM 456 CA GLY A 31 3.961 7.752 6.913 1.00 1.00 C ATOM 457 C GLY A 31 4.833 6.567 6.481 1.00 1.00 C ATOM 458 O GLY A 31 5.749 6.729 5.700 1.00 1.00 O ATOM 0 H GLY A 31 2.236 7.531 8.119 1.00 1.00 H new ATOM 0 HA2 GLY A 31 3.227 7.958 6.134 1.00 1.00 H new ATOM 0 HA3 GLY A 31 4.586 8.640 7.005 1.00 1.00 H new ATOM 462 N ARG A 32 4.514 5.422 7.012 1.00 1.00 N ATOM 463 CA ARG A 32 5.234 4.148 6.716 1.00 1.00 C ATOM 464 C ARG A 32 4.175 3.096 6.440 1.00 1.00 C ATOM 465 O ARG A 32 3.029 3.253 6.798 1.00 1.00 O ATOM 466 CB ARG A 32 6.025 3.695 7.911 1.00 1.00 C ATOM 467 CG ARG A 32 7.063 4.756 8.299 1.00 1.00 C ATOM 468 CD ARG A 32 7.653 4.353 9.641 1.00 1.00 C ATOM 469 NE ARG A 32 8.898 5.144 9.862 1.00 1.00 N ATOM 470 CZ ARG A 32 10.046 4.536 9.965 1.00 1.00 C ATOM 471 NH1 ARG A 32 10.486 3.850 8.947 1.00 1.00 N ATOM 472 NH2 ARG A 32 10.714 4.632 11.081 1.00 1.00 N ATOM 0 H ARG A 32 3.745 5.311 7.673 1.00 1.00 H new ATOM 0 HA ARG A 32 5.912 4.294 5.875 1.00 1.00 H new ATOM 0 HB2 ARG A 32 5.354 3.509 8.750 1.00 1.00 H new ATOM 0 HB3 ARG A 32 6.525 2.752 7.688 1.00 1.00 H new ATOM 0 HG2 ARG A 32 7.844 4.822 7.542 1.00 1.00 H new ATOM 0 HG3 ARG A 32 6.599 5.740 8.365 1.00 1.00 H new ATOM 0 HD2 ARG A 32 6.937 4.540 10.442 1.00 1.00 H new ATOM 0 HD3 ARG A 32 7.874 3.286 9.653 1.00 1.00 H new ATOM 0 HE ARG A 32 8.851 6.160 9.932 1.00 1.00 H new ATOM 0 HH11 ARG A 32 9.934 3.797 8.091 1.00 1.00 H new ATOM 0 HH12 ARG A 32 11.382 3.367 9.007 1.00 1.00 H new ATOM 0 HH21 ARG A 32 10.336 5.177 11.856 1.00 1.00 H new ATOM 0 HH22 ARG A 32 11.614 4.162 11.179 1.00 1.00 H new ATOM 486 N CYS A 33 4.589 2.040 5.807 1.00 1.00 N ATOM 487 CA CYS A 33 3.616 0.952 5.493 1.00 1.00 C ATOM 488 C CYS A 33 3.180 0.127 6.693 1.00 1.00 C ATOM 489 O CYS A 33 3.974 -0.153 7.569 1.00 1.00 O ATOM 490 CB CYS A 33 4.178 -0.056 4.544 1.00 1.00 C ATOM 491 SG CYS A 33 3.031 -1.284 3.889 1.00 1.00 S ATOM 0 H CYS A 33 5.546 1.879 5.494 1.00 1.00 H new ATOM 0 HA CYS A 33 2.774 1.507 5.079 1.00 1.00 H new ATOM 0 HB2 CYS A 33 4.620 0.479 3.703 1.00 1.00 H new ATOM 0 HB3 CYS A 33 4.988 -0.583 5.048 1.00 1.00 H new ATOM 496 N ASP A 34 1.927 -0.209 6.673 1.00 1.00 N ATOM 497 CA ASP A 34 1.340 -1.042 7.755 1.00 1.00 C ATOM 498 C ASP A 34 0.457 -2.137 7.126 1.00 1.00 C ATOM 499 O ASP A 34 -0.734 -1.957 7.026 1.00 1.00 O ATOM 500 CB ASP A 34 0.566 -0.107 8.659 1.00 1.00 C ATOM 501 CG ASP A 34 0.015 -0.821 9.907 1.00 1.00 C ATOM 502 OD1 ASP A 34 -0.890 -1.618 9.747 1.00 1.00 O ATOM 503 OD2 ASP A 34 0.540 -0.521 10.966 1.00 1.00 O ATOM 0 H ASP A 34 1.271 0.062 5.940 1.00 1.00 H new ATOM 0 HA ASP A 34 2.097 -1.556 8.347 1.00 1.00 H new ATOM 0 HB2 ASP A 34 1.213 0.713 8.969 1.00 1.00 H new ATOM 0 HB3 ASP A 34 -0.260 0.333 8.101 1.00 1.00 H new ATOM 508 N CYS A 35 1.046 -3.236 6.701 1.00 1.00 N ATOM 509 CA CYS A 35 0.214 -4.322 6.082 1.00 1.00 C ATOM 510 C CYS A 35 0.375 -5.648 6.858 1.00 1.00 C ATOM 511 O CYS A 35 0.302 -6.696 6.236 1.00 1.00 O ATOM 512 CB CYS A 35 0.662 -4.463 4.600 1.00 1.00 C ATOM 513 SG CYS A 35 -0.464 -5.364 3.512 1.00 1.00 S ATOM 514 OXT CYS A 35 0.548 -5.536 8.057 1.00 1.00 O ATOM 0 H CYS A 35 2.047 -3.425 6.755 1.00 1.00 H new ATOM 0 HA CYS A 35 -0.845 -4.069 6.125 1.00 1.00 H new ATOM 0 HB2 CYS A 35 0.810 -3.464 4.190 1.00 1.00 H new ATOM 0 HB3 CYS A 35 1.631 -4.962 4.580 1.00 1.00 H new TER 519 CYS A 35