USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 360 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 30 HIS : no HD1:sc= -0.353 K(o=-0.7,f=-0.0058) USER MOD Set 1.2: A 52 HIS : no HD1:sc= -0.348 K(o=-0.7,f=-0.0058) USER MOD Single : A 1 ALA N :NH3+ 141:sc= 0.15 (180deg=0) USER MOD Single : A 2 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -168:sc= -0.0138 (180deg=-0.143) USER MOD Single : A 18 LYS NZ :NH3+ 157:sc= 1.12 (180deg=0.603) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -162:sc= 1.04 (180deg=0.307) USER MOD Single : A 27 HIS : no HD1:sc= -1.17 K(o=-1.2,f=0.28) USER MOD Single : A 28 TYR OH : rot 151:sc= -1.29! USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 170:sc= 1.25 (180deg=0.627) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=-0.0051) USER MOD Single : A 44 HIS : no HD1:sc= -0.0346 X(o=-0.035,f=0) USER MOD Single : A 46 HIS : no HD1:sc= -0.238 K(o=-0.24,f=-0.78) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.222 -11.137 -12.347 1.00 0.00 N ATOM 2 CA ALA A 1 -6.061 -10.636 -11.276 1.00 0.00 C ATOM 3 C ALA A 1 -5.787 -9.169 -11.104 1.00 0.00 C ATOM 4 O ALA A 1 -4.709 -8.690 -11.471 1.00 0.00 O ATOM 5 CB ALA A 1 -5.801 -11.392 -9.985 1.00 0.00 C ATOM 0 H1 ALA A 1 -4.871 -12.084 -12.099 1.00 0.00 H new ATOM 0 H2 ALA A 1 -5.776 -11.192 -13.225 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.416 -10.495 -12.486 1.00 0.00 H new ATOM 0 HA ALA A 1 -7.110 -10.786 -11.530 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -6.442 -10.998 -9.197 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -6.017 -12.450 -10.133 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.757 -11.272 -9.697 1.00 0.00 H new ATOM 11 N HIS A 2 -6.735 -8.450 -10.575 1.00 0.00 N ATOM 12 CA HIS A 2 -6.589 -7.026 -10.416 1.00 0.00 C ATOM 13 C HIS A 2 -6.251 -6.726 -8.989 1.00 0.00 C ATOM 14 O HIS A 2 -6.743 -7.398 -8.074 1.00 0.00 O ATOM 15 CB HIS A 2 -7.893 -6.290 -10.778 1.00 0.00 C ATOM 16 CG HIS A 2 -8.434 -6.603 -12.140 1.00 0.00 C ATOM 17 ND1 HIS A 2 -9.736 -6.988 -12.379 1.00 0.00 N ATOM 18 CD2 HIS A 2 -7.829 -6.571 -13.346 1.00 0.00 C ATOM 19 CE1 HIS A 2 -9.883 -7.177 -13.687 1.00 0.00 C ATOM 20 NE2 HIS A 2 -8.747 -6.936 -14.326 1.00 0.00 N ATOM 0 H HIS A 2 -7.623 -8.826 -10.244 1.00 0.00 H new ATOM 0 HA HIS A 2 -5.797 -6.685 -11.083 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -8.652 -6.538 -10.035 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -7.719 -5.216 -10.710 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -6.797 -6.305 -13.522 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -10.802 -7.485 -14.163 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -8.580 -7.004 -15.330 1.00 0.00 H new ATOM 28 N CYS A 3 -5.429 -5.743 -8.775 1.00 0.00 N ATOM 29 CA CYS A 3 -5.121 -5.317 -7.445 1.00 0.00 C ATOM 30 C CYS A 3 -6.191 -4.353 -6.967 1.00 0.00 C ATOM 31 O CYS A 3 -6.010 -3.127 -6.915 1.00 0.00 O ATOM 32 CB CYS A 3 -3.712 -4.742 -7.347 1.00 0.00 C ATOM 33 SG CYS A 3 -2.404 -5.982 -7.658 1.00 0.00 S ATOM 0 H CYS A 3 -4.957 -5.218 -9.511 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.125 -6.180 -6.780 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.609 -3.927 -8.063 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.569 -4.314 -6.355 1.00 0.00 H new ATOM 38 N ASP A 4 -7.341 -4.927 -6.720 1.00 0.00 N ATOM 39 CA ASP A 4 -8.526 -4.202 -6.312 1.00 0.00 C ATOM 40 C ASP A 4 -8.796 -4.413 -4.843 1.00 0.00 C ATOM 41 O ASP A 4 -9.331 -3.540 -4.164 1.00 0.00 O ATOM 42 CB ASP A 4 -9.725 -4.686 -7.152 1.00 0.00 C ATOM 43 CG ASP A 4 -11.052 -4.041 -6.785 1.00 0.00 C ATOM 44 OD1 ASP A 4 -11.307 -2.877 -7.197 1.00 0.00 O ATOM 45 OD2 ASP A 4 -11.888 -4.705 -6.137 1.00 0.00 O ATOM 0 H ASP A 4 -7.487 -5.934 -6.798 1.00 0.00 H new ATOM 0 HA ASP A 4 -8.372 -3.136 -6.477 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.518 -4.490 -8.204 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -9.818 -5.766 -7.042 1.00 0.00 H new ATOM 50 N HIS A 5 -8.372 -5.551 -4.342 1.00 0.00 N ATOM 51 CA HIS A 5 -8.646 -5.927 -2.977 1.00 0.00 C ATOM 52 C HIS A 5 -7.614 -5.343 -2.045 1.00 0.00 C ATOM 53 O HIS A 5 -6.407 -5.569 -2.223 1.00 0.00 O ATOM 54 CB HIS A 5 -8.657 -7.457 -2.814 1.00 0.00 C ATOM 55 CG HIS A 5 -9.581 -8.179 -3.746 1.00 0.00 C ATOM 56 ND1 HIS A 5 -9.146 -8.951 -4.801 1.00 0.00 N ATOM 57 CD2 HIS A 5 -10.932 -8.249 -3.763 1.00 0.00 C ATOM 58 CE1 HIS A 5 -10.213 -9.455 -5.414 1.00 0.00 C ATOM 59 NE2 HIS A 5 -11.331 -9.058 -4.822 1.00 0.00 N ATOM 0 H HIS A 5 -7.831 -6.238 -4.867 1.00 0.00 H new ATOM 0 HA HIS A 5 -9.631 -5.534 -2.724 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -7.645 -7.832 -2.965 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.937 -7.698 -1.788 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -11.594 -7.756 -3.067 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -10.174 -10.101 -6.278 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -12.286 -9.297 -5.088 1.00 0.00 H new ATOM 67 N PHE A 6 -8.080 -4.569 -1.095 1.00 0.00 N ATOM 68 CA PHE A 6 -7.249 -4.045 -0.036 1.00 0.00 C ATOM 69 C PHE A 6 -6.801 -5.213 0.839 1.00 0.00 C ATOM 70 O PHE A 6 -7.627 -5.875 1.487 1.00 0.00 O ATOM 71 CB PHE A 6 -8.045 -2.992 0.770 1.00 0.00 C ATOM 72 CG PHE A 6 -7.425 -2.538 2.072 1.00 0.00 C ATOM 73 CD1 PHE A 6 -7.823 -3.116 3.271 1.00 0.00 C ATOM 74 CD2 PHE A 6 -6.470 -1.534 2.107 1.00 0.00 C ATOM 75 CE1 PHE A 6 -7.286 -2.708 4.469 1.00 0.00 C ATOM 76 CE2 PHE A 6 -5.931 -1.126 3.311 1.00 0.00 C ATOM 77 CZ PHE A 6 -6.340 -1.714 4.491 1.00 0.00 C ATOM 0 H PHE A 6 -9.057 -4.282 -1.034 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.365 -3.549 -0.437 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.193 -2.117 0.138 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -9.033 -3.400 0.985 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.567 -3.899 3.262 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.146 -1.069 1.188 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -7.608 -3.169 5.391 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.187 -0.344 3.330 1.00 0.00 H new ATOM 0 HZ PHE A 6 -5.916 -1.392 5.431 1.00 0.00 H new ATOM 87 N LEU A 7 -5.526 -5.493 0.805 1.00 0.00 N ATOM 88 CA LEU A 7 -4.960 -6.617 1.517 1.00 0.00 C ATOM 89 C LEU A 7 -4.521 -6.206 2.899 1.00 0.00 C ATOM 90 O LEU A 7 -4.532 -7.010 3.827 1.00 0.00 O ATOM 91 CB LEU A 7 -3.765 -7.195 0.750 1.00 0.00 C ATOM 92 CG LEU A 7 -4.041 -7.697 -0.671 1.00 0.00 C ATOM 93 CD1 LEU A 7 -2.772 -8.235 -1.293 1.00 0.00 C ATOM 94 CD2 LEU A 7 -5.123 -8.763 -0.677 1.00 0.00 C ATOM 0 H LEU A 7 -4.843 -4.947 0.280 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.732 -7.382 1.603 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.991 -6.429 0.697 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.355 -8.022 1.330 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.396 -6.853 -1.263 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.983 -8.588 -2.302 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.023 -7.444 -1.334 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.394 -9.061 -0.691 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.297 -9.099 -1.699 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.805 -9.608 -0.066 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.045 -8.348 -0.270 1.00 0.00 H new ATOM 106 N GLY A 8 -4.143 -4.965 3.041 1.00 0.00 N ATOM 107 CA GLY A 8 -3.701 -4.504 4.311 1.00 0.00 C ATOM 108 C GLY A 8 -3.109 -3.141 4.233 1.00 0.00 C ATOM 109 O GLY A 8 -2.968 -2.575 3.136 1.00 0.00 O ATOM 0 H GLY A 8 -4.135 -4.268 2.297 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.541 -4.496 5.006 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.962 -5.198 4.712 1.00 0.00 H new ATOM 113 N GLU A 9 -2.764 -2.624 5.366 1.00 0.00 N ATOM 114 CA GLU A 9 -2.238 -1.307 5.505 1.00 0.00 C ATOM 115 C GLU A 9 -0.818 -1.380 6.045 1.00 0.00 C ATOM 116 O GLU A 9 -0.587 -1.914 7.135 1.00 0.00 O ATOM 117 CB GLU A 9 -3.101 -0.543 6.491 1.00 0.00 C ATOM 118 CG GLU A 9 -2.643 0.864 6.741 1.00 0.00 C ATOM 119 CD GLU A 9 -3.331 1.478 7.917 1.00 0.00 C ATOM 120 OE1 GLU A 9 -2.877 1.253 9.048 1.00 0.00 O ATOM 121 OE2 GLU A 9 -4.315 2.213 7.725 1.00 0.00 O ATOM 0 H GLU A 9 -2.844 -3.125 6.251 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.233 -0.807 4.536 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -4.126 -0.520 6.120 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.117 -1.083 7.438 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.566 0.870 6.908 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.832 1.469 5.854 1.00 0.00 H new ATOM 128 N ALA A 10 0.106 -0.847 5.316 1.00 0.00 N ATOM 129 CA ALA A 10 1.479 -0.828 5.723 1.00 0.00 C ATOM 130 C ALA A 10 1.882 0.594 6.101 1.00 0.00 C ATOM 131 O ALA A 10 1.554 1.544 5.394 1.00 0.00 O ATOM 132 CB ALA A 10 2.368 -1.361 4.616 1.00 0.00 C ATOM 0 H ALA A 10 -0.069 -0.407 4.412 1.00 0.00 H new ATOM 0 HA ALA A 10 1.602 -1.472 6.593 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.408 -1.339 4.942 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.082 -2.387 4.382 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.254 -0.741 3.727 1.00 0.00 H new ATOM 138 N PRO A 11 2.548 0.777 7.231 1.00 0.00 N ATOM 139 CA PRO A 11 3.007 2.089 7.657 1.00 0.00 C ATOM 140 C PRO A 11 4.239 2.537 6.848 1.00 0.00 C ATOM 141 O PRO A 11 5.307 1.913 6.913 1.00 0.00 O ATOM 142 CB PRO A 11 3.350 1.881 9.137 1.00 0.00 C ATOM 143 CG PRO A 11 3.683 0.431 9.257 1.00 0.00 C ATOM 144 CD PRO A 11 2.899 -0.283 8.195 1.00 0.00 C ATOM 0 HA PRO A 11 2.265 2.872 7.503 1.00 0.00 H new ATOM 0 HB2 PRO A 11 4.191 2.505 9.439 1.00 0.00 H new ATOM 0 HB3 PRO A 11 2.510 2.147 9.778 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.752 0.268 9.124 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.424 0.055 10.247 1.00 0.00 H new ATOM 0 HD2 PRO A 11 3.489 -1.069 7.725 1.00 0.00 H new ATOM 0 HD3 PRO A 11 2.008 -0.757 8.608 1.00 0.00 H new ATOM 152 N VAL A 12 4.084 3.584 6.071 1.00 0.00 N ATOM 153 CA VAL A 12 5.155 4.092 5.228 1.00 0.00 C ATOM 154 C VAL A 12 5.230 5.591 5.395 1.00 0.00 C ATOM 155 O VAL A 12 4.277 6.301 5.066 1.00 0.00 O ATOM 156 CB VAL A 12 4.935 3.753 3.715 1.00 0.00 C ATOM 157 CG1 VAL A 12 6.082 4.287 2.858 1.00 0.00 C ATOM 158 CG2 VAL A 12 4.788 2.257 3.507 1.00 0.00 C ATOM 0 H VAL A 12 3.214 4.112 6.002 1.00 0.00 H new ATOM 0 HA VAL A 12 6.084 3.613 5.538 1.00 0.00 H new ATOM 0 HB VAL A 12 4.012 4.241 3.403 1.00 0.00 H new ATOM 0 HG11 VAL A 12 5.902 4.037 1.812 1.00 0.00 H new ATOM 0 HG12 VAL A 12 6.144 5.370 2.967 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.020 3.836 3.183 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.636 2.050 2.448 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.691 1.752 3.850 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.931 1.893 4.074 1.00 0.00 H new ATOM 168 N TYR A 13 6.322 6.062 5.932 1.00 0.00 N ATOM 169 CA TYR A 13 6.508 7.473 6.149 1.00 0.00 C ATOM 170 C TYR A 13 7.955 7.860 5.820 1.00 0.00 C ATOM 171 O TYR A 13 8.895 7.279 6.381 1.00 0.00 O ATOM 172 CB TYR A 13 6.152 7.829 7.603 1.00 0.00 C ATOM 173 CG TYR A 13 6.305 9.290 7.943 1.00 0.00 C ATOM 174 CD1 TYR A 13 7.280 9.716 8.832 1.00 0.00 C ATOM 175 CD2 TYR A 13 5.483 10.245 7.368 1.00 0.00 C ATOM 176 CE1 TYR A 13 7.429 11.047 9.136 1.00 0.00 C ATOM 177 CE2 TYR A 13 5.625 11.576 7.667 1.00 0.00 C ATOM 178 CZ TYR A 13 6.598 11.973 8.551 1.00 0.00 C ATOM 179 OH TYR A 13 6.746 13.305 8.844 1.00 0.00 O ATOM 0 H TYR A 13 7.106 5.482 6.231 1.00 0.00 H new ATOM 0 HA TYR A 13 5.846 8.036 5.491 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.122 7.530 7.795 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.784 7.245 8.272 1.00 0.00 H new ATOM 0 HD1 TYR A 13 7.933 8.989 9.293 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.717 9.936 6.672 1.00 0.00 H new ATOM 0 HE1 TYR A 13 8.194 11.364 9.830 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.975 12.308 7.210 1.00 0.00 H new ATOM 0 HH TYR A 13 6.081 13.825 8.346 1.00 0.00 H new ATOM 189 N PRO A 14 8.175 8.836 4.910 1.00 0.00 N ATOM 190 CA PRO A 14 7.112 9.586 4.220 1.00 0.00 C ATOM 191 C PRO A 14 6.531 8.808 3.036 1.00 0.00 C ATOM 192 O PRO A 14 6.947 7.676 2.753 1.00 0.00 O ATOM 193 CB PRO A 14 7.837 10.855 3.711 1.00 0.00 C ATOM 194 CG PRO A 14 9.254 10.737 4.189 1.00 0.00 C ATOM 195 CD PRO A 14 9.488 9.282 4.459 1.00 0.00 C ATOM 0 HA PRO A 14 6.268 9.791 4.879 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.795 10.919 2.624 1.00 0.00 H new ATOM 0 HB3 PRO A 14 7.367 11.757 4.102 1.00 0.00 H new ATOM 0 HG2 PRO A 14 9.950 11.110 3.437 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.411 11.330 5.090 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.814 8.750 3.565 1.00 0.00 H new ATOM 0 HD3 PRO A 14 10.254 9.127 5.219 1.00 0.00 H new ATOM 203 N CYS A 15 5.591 9.394 2.363 1.00 0.00 N ATOM 204 CA CYS A 15 4.966 8.762 1.237 1.00 0.00 C ATOM 205 C CYS A 15 5.737 8.974 -0.042 1.00 0.00 C ATOM 206 O CYS A 15 6.170 10.083 -0.359 1.00 0.00 O ATOM 207 CB CYS A 15 3.528 9.255 1.049 1.00 0.00 C ATOM 208 SG CYS A 15 2.810 8.817 -0.583 1.00 0.00 S ATOM 0 H CYS A 15 5.233 10.325 2.577 1.00 0.00 H new ATOM 0 HA CYS A 15 4.957 7.694 1.457 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.903 8.835 1.837 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.505 10.338 1.168 1.00 0.00 H new ATOM 213 N LYS A 16 5.922 7.900 -0.748 1.00 0.00 N ATOM 214 CA LYS A 16 6.429 7.899 -2.055 1.00 0.00 C ATOM 215 C LYS A 16 5.779 6.718 -2.697 1.00 0.00 C ATOM 216 O LYS A 16 5.735 5.640 -2.080 1.00 0.00 O ATOM 217 CB LYS A 16 7.947 7.762 -2.075 1.00 0.00 C ATOM 218 CG LYS A 16 8.590 8.227 -3.367 1.00 0.00 C ATOM 219 CD LYS A 16 8.183 9.668 -3.631 1.00 0.00 C ATOM 220 CE LYS A 16 8.944 10.310 -4.776 1.00 0.00 C ATOM 221 NZ LYS A 16 10.382 10.444 -4.492 1.00 0.00 N ATOM 0 H LYS A 16 5.709 6.966 -0.398 1.00 0.00 H new ATOM 0 HA LYS A 16 6.218 8.834 -2.575 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.364 8.334 -1.247 1.00 0.00 H new ATOM 0 HB3 LYS A 16 8.210 6.718 -1.905 1.00 0.00 H new ATOM 0 HG2 LYS A 16 9.675 8.149 -3.297 1.00 0.00 H new ATOM 0 HG3 LYS A 16 8.277 7.590 -4.194 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.116 9.702 -3.850 1.00 0.00 H new ATOM 0 HD3 LYS A 16 8.341 10.254 -2.726 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.809 9.713 -5.678 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.524 11.295 -4.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.820 11.063 -5.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 10.512 10.857 -3.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 10.831 9.507 -4.525 1.00 0.00 H new ATOM 235 N GLU A 17 5.242 6.904 -3.868 1.00 0.00 N ATOM 236 CA GLU A 17 4.501 5.854 -4.554 1.00 0.00 C ATOM 237 C GLU A 17 5.254 4.514 -4.687 1.00 0.00 C ATOM 238 O GLU A 17 4.679 3.446 -4.430 1.00 0.00 O ATOM 239 CB GLU A 17 3.848 6.347 -5.867 1.00 0.00 C ATOM 240 CG GLU A 17 4.694 7.245 -6.758 1.00 0.00 C ATOM 241 CD GLU A 17 5.949 6.599 -7.249 1.00 0.00 C ATOM 242 OE1 GLU A 17 5.913 5.874 -8.281 1.00 0.00 O ATOM 243 OE2 GLU A 17 7.001 6.775 -6.605 1.00 0.00 O ATOM 0 H GLU A 17 5.298 7.782 -4.384 1.00 0.00 H new ATOM 0 HA GLU A 17 3.675 5.608 -3.887 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.552 5.474 -6.448 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.935 6.885 -5.612 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.097 7.556 -7.615 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.954 8.148 -6.206 1.00 0.00 H new ATOM 250 N LYS A 18 6.526 4.572 -5.024 1.00 0.00 N ATOM 251 CA LYS A 18 7.340 3.363 -5.147 1.00 0.00 C ATOM 252 C LYS A 18 7.667 2.760 -3.800 1.00 0.00 C ATOM 253 O LYS A 18 7.684 1.545 -3.660 1.00 0.00 O ATOM 254 CB LYS A 18 8.599 3.618 -5.961 1.00 0.00 C ATOM 255 CG LYS A 18 8.290 3.970 -7.391 1.00 0.00 C ATOM 256 CD LYS A 18 9.520 4.293 -8.192 1.00 0.00 C ATOM 257 CE LYS A 18 9.132 4.748 -9.586 1.00 0.00 C ATOM 258 NZ LYS A 18 8.296 5.977 -9.558 1.00 0.00 N ATOM 0 H LYS A 18 7.026 5.440 -5.219 1.00 0.00 H new ATOM 0 HA LYS A 18 6.740 2.631 -5.688 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.167 4.428 -5.504 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.232 2.731 -5.936 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.765 3.137 -7.860 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.614 4.825 -7.412 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.093 5.074 -7.693 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.164 3.415 -8.254 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.033 4.936 -10.170 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.586 3.950 -10.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.373 6.470 -10.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.303 5.718 -9.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.626 6.604 -8.797 1.00 0.00 H new ATOM 272 N ALA A 19 7.874 3.610 -2.801 1.00 0.00 N ATOM 273 CA ALA A 19 8.164 3.148 -1.446 1.00 0.00 C ATOM 274 C ALA A 19 6.977 2.376 -0.923 1.00 0.00 C ATOM 275 O ALA A 19 7.113 1.283 -0.397 1.00 0.00 O ATOM 276 CB ALA A 19 8.457 4.325 -0.525 1.00 0.00 C ATOM 0 H ALA A 19 7.847 4.625 -2.903 1.00 0.00 H new ATOM 0 HA ALA A 19 9.045 2.506 -1.472 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.670 3.957 0.479 1.00 0.00 H new ATOM 0 HB2 ALA A 19 9.320 4.875 -0.901 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.591 4.986 -0.493 1.00 0.00 H new ATOM 282 N CYS A 20 5.819 2.952 -1.142 1.00 0.00 N ATOM 283 CA CYS A 20 4.538 2.400 -0.750 1.00 0.00 C ATOM 284 C CYS A 20 4.390 0.990 -1.378 1.00 0.00 C ATOM 285 O CYS A 20 4.212 -0.011 -0.672 1.00 0.00 O ATOM 286 CB CYS A 20 3.455 3.377 -1.269 1.00 0.00 C ATOM 287 SG CYS A 20 1.768 3.224 -0.600 1.00 0.00 S ATOM 0 H CYS A 20 5.737 3.852 -1.616 1.00 0.00 H new ATOM 0 HA CYS A 20 4.443 2.290 0.330 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.800 4.392 -1.073 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.396 3.264 -2.352 1.00 0.00 H new ATOM 292 N LYS A 21 4.576 0.921 -2.689 1.00 0.00 N ATOM 293 CA LYS A 21 4.475 -0.325 -3.440 1.00 0.00 C ATOM 294 C LYS A 21 5.517 -1.358 -2.959 1.00 0.00 C ATOM 295 O LYS A 21 5.196 -2.544 -2.775 1.00 0.00 O ATOM 296 CB LYS A 21 4.662 -0.021 -4.928 1.00 0.00 C ATOM 297 CG LYS A 21 4.551 -1.215 -5.860 1.00 0.00 C ATOM 298 CD LYS A 21 4.742 -0.769 -7.294 1.00 0.00 C ATOM 299 CE LYS A 21 4.634 -1.918 -8.275 1.00 0.00 C ATOM 300 NZ LYS A 21 4.799 -1.458 -9.671 1.00 0.00 N ATOM 0 H LYS A 21 4.802 1.731 -3.265 1.00 0.00 H new ATOM 0 HA LYS A 21 3.490 -0.762 -3.274 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.920 0.720 -5.225 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.642 0.436 -5.067 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.301 -1.962 -5.599 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.576 -1.688 -5.744 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.995 -0.014 -7.539 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.719 -0.297 -7.398 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.393 -2.666 -8.045 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.664 -2.403 -8.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.719 -2.270 -10.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.059 -0.763 -9.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.734 -1.017 -9.783 1.00 0.00 H new ATOM 314 N SER A 22 6.741 -0.893 -2.738 1.00 0.00 N ATOM 315 CA SER A 22 7.836 -1.738 -2.300 1.00 0.00 C ATOM 316 C SER A 22 7.515 -2.374 -0.940 1.00 0.00 C ATOM 317 O SER A 22 7.672 -3.591 -0.759 1.00 0.00 O ATOM 318 CB SER A 22 9.140 -0.909 -2.228 1.00 0.00 C ATOM 319 OG SER A 22 10.281 -1.719 -1.948 1.00 0.00 O ATOM 0 H SER A 22 6.999 0.086 -2.859 1.00 0.00 H new ATOM 0 HA SER A 22 7.974 -2.543 -3.021 1.00 0.00 H new ATOM 0 HB2 SER A 22 9.290 -0.388 -3.174 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.041 -0.146 -1.456 1.00 0.00 H new ATOM 0 HG SER A 22 11.082 -1.155 -1.913 1.00 0.00 H new ATOM 325 N VAL A 23 7.030 -1.563 -0.011 1.00 0.00 N ATOM 326 CA VAL A 23 6.695 -2.027 1.330 1.00 0.00 C ATOM 327 C VAL A 23 5.495 -2.975 1.287 1.00 0.00 C ATOM 328 O VAL A 23 5.475 -4.009 1.982 1.00 0.00 O ATOM 329 CB VAL A 23 6.428 -0.841 2.294 1.00 0.00 C ATOM 330 CG1 VAL A 23 6.056 -1.329 3.681 1.00 0.00 C ATOM 331 CG2 VAL A 23 7.654 0.042 2.377 1.00 0.00 C ATOM 0 H VAL A 23 6.858 -0.569 -0.163 1.00 0.00 H new ATOM 0 HA VAL A 23 7.555 -2.575 1.716 1.00 0.00 H new ATOM 0 HB VAL A 23 5.589 -0.269 1.898 1.00 0.00 H new ATOM 0 HG11 VAL A 23 5.876 -0.473 4.332 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.153 -1.937 3.623 1.00 0.00 H new ATOM 0 HG13 VAL A 23 6.871 -1.928 4.087 1.00 0.00 H new ATOM 0 HG21 VAL A 23 7.459 0.872 3.056 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.497 -0.540 2.749 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.890 0.431 1.386 1.00 0.00 H new ATOM 341 N CYS A 24 4.521 -2.654 0.456 1.00 0.00 N ATOM 342 CA CYS A 24 3.374 -3.523 0.261 1.00 0.00 C ATOM 343 C CYS A 24 3.772 -4.900 -0.205 1.00 0.00 C ATOM 344 O CYS A 24 3.214 -5.881 0.253 1.00 0.00 O ATOM 345 CB CYS A 24 2.337 -2.905 -0.656 1.00 0.00 C ATOM 346 SG CYS A 24 1.349 -1.648 0.170 1.00 0.00 S ATOM 0 H CYS A 24 4.501 -1.796 -0.096 1.00 0.00 H new ATOM 0 HA CYS A 24 2.910 -3.639 1.240 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.836 -2.462 -1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.680 -3.687 -1.036 1.00 0.00 H new ATOM 351 N LYS A 25 4.775 -4.983 -1.062 1.00 0.00 N ATOM 352 CA LYS A 25 5.262 -6.271 -1.519 1.00 0.00 C ATOM 353 C LYS A 25 6.098 -6.986 -0.465 1.00 0.00 C ATOM 354 O LYS A 25 6.369 -8.175 -0.592 1.00 0.00 O ATOM 355 CB LYS A 25 6.023 -6.171 -2.830 1.00 0.00 C ATOM 356 CG LYS A 25 5.150 -5.933 -4.030 1.00 0.00 C ATOM 357 CD LYS A 25 5.968 -5.969 -5.300 1.00 0.00 C ATOM 358 CE LYS A 25 5.086 -5.982 -6.528 1.00 0.00 C ATOM 359 NZ LYS A 25 4.229 -7.187 -6.568 1.00 0.00 N ATOM 0 H LYS A 25 5.265 -4.178 -1.453 1.00 0.00 H new ATOM 0 HA LYS A 25 4.372 -6.874 -1.698 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.749 -5.361 -2.756 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.587 -7.091 -2.981 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.368 -6.691 -4.073 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.653 -4.967 -3.939 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.627 -5.102 -5.334 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.605 -6.854 -5.299 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.461 -5.089 -6.537 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.707 -5.946 -7.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.872 -7.327 -7.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.785 -8.018 -6.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.427 -7.065 -5.917 1.00 0.00 H new ATOM 373 N GLU A 26 6.531 -6.266 0.552 1.00 0.00 N ATOM 374 CA GLU A 26 7.253 -6.885 1.644 1.00 0.00 C ATOM 375 C GLU A 26 6.261 -7.505 2.598 1.00 0.00 C ATOM 376 O GLU A 26 6.509 -8.566 3.182 1.00 0.00 O ATOM 377 CB GLU A 26 8.125 -5.886 2.400 1.00 0.00 C ATOM 378 CG GLU A 26 9.220 -5.255 1.578 1.00 0.00 C ATOM 379 CD GLU A 26 10.138 -4.416 2.421 1.00 0.00 C ATOM 380 OE1 GLU A 26 9.983 -3.189 2.473 1.00 0.00 O ATOM 381 OE2 GLU A 26 11.050 -4.979 3.057 1.00 0.00 O ATOM 0 H GLU A 26 6.396 -5.259 0.644 1.00 0.00 H new ATOM 0 HA GLU A 26 7.913 -7.643 1.223 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.487 -5.096 2.798 1.00 0.00 H new ATOM 0 HB3 GLU A 26 8.576 -6.392 3.254 1.00 0.00 H new ATOM 0 HG2 GLU A 26 9.796 -6.035 1.080 1.00 0.00 H new ATOM 0 HG3 GLU A 26 8.778 -4.637 0.797 1.00 0.00 H new ATOM 388 N HIS A 27 5.147 -6.832 2.777 1.00 0.00 N ATOM 389 CA HIS A 27 4.095 -7.341 3.633 1.00 0.00 C ATOM 390 C HIS A 27 3.301 -8.420 2.925 1.00 0.00 C ATOM 391 O HIS A 27 3.101 -9.509 3.466 1.00 0.00 O ATOM 392 CB HIS A 27 3.154 -6.224 4.133 1.00 0.00 C ATOM 393 CG HIS A 27 3.765 -5.280 5.127 1.00 0.00 C ATOM 394 ND1 HIS A 27 3.461 -5.273 6.472 1.00 0.00 N ATOM 395 CD2 HIS A 27 4.661 -4.294 4.947 1.00 0.00 C ATOM 396 CE1 HIS A 27 4.169 -4.306 7.057 1.00 0.00 C ATOM 397 NE2 HIS A 27 4.925 -3.675 6.171 1.00 0.00 N ATOM 0 H HIS A 27 4.944 -5.932 2.343 1.00 0.00 H new ATOM 0 HA HIS A 27 4.580 -7.773 4.508 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.807 -5.650 3.274 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.275 -6.684 4.584 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.108 -4.022 4.002 1.00 0.00 H new ATOM 0 HE1 HIS A 27 4.131 -4.069 8.110 1.00 0.00 H new ATOM 0 HE2 HIS A 27 5.565 -2.900 6.346 1.00 0.00 H new ATOM 405 N TYR A 28 2.884 -8.141 1.710 1.00 0.00 N ATOM 406 CA TYR A 28 2.061 -9.055 0.964 1.00 0.00 C ATOM 407 C TYR A 28 2.641 -9.234 -0.426 1.00 0.00 C ATOM 408 O TYR A 28 2.681 -8.293 -1.210 1.00 0.00 O ATOM 409 CB TYR A 28 0.625 -8.501 0.830 1.00 0.00 C ATOM 410 CG TYR A 28 0.028 -7.989 2.123 1.00 0.00 C ATOM 411 CD1 TYR A 28 -0.552 -8.850 3.044 1.00 0.00 C ATOM 412 CD2 TYR A 28 0.061 -6.632 2.420 1.00 0.00 C ATOM 413 CE1 TYR A 28 -1.080 -8.371 4.226 1.00 0.00 C ATOM 414 CE2 TYR A 28 -0.462 -6.147 3.593 1.00 0.00 C ATOM 415 CZ TYR A 28 -1.029 -7.020 4.496 1.00 0.00 C ATOM 416 OH TYR A 28 -1.557 -6.537 5.662 1.00 0.00 O ATOM 0 H TYR A 28 3.107 -7.277 1.216 1.00 0.00 H new ATOM 0 HA TYR A 28 2.034 -10.008 1.491 1.00 0.00 H new ATOM 0 HB2 TYR A 28 0.628 -7.692 0.100 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -0.018 -9.286 0.433 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.591 -9.909 2.833 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.506 -5.946 1.715 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.530 -9.050 4.935 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.429 -5.089 3.807 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.070 -5.731 5.933 1.00 0.00 H new ATOM 426 N HIS A 29 3.038 -10.437 -0.759 1.00 0.00 N ATOM 427 CA HIS A 29 3.589 -10.713 -2.094 1.00 0.00 C ATOM 428 C HIS A 29 2.473 -10.835 -3.128 1.00 0.00 C ATOM 429 O HIS A 29 2.712 -11.041 -4.321 1.00 0.00 O ATOM 430 CB HIS A 29 4.487 -11.962 -2.099 1.00 0.00 C ATOM 431 CG HIS A 29 5.806 -11.776 -1.403 1.00 0.00 C ATOM 432 ND1 HIS A 29 6.984 -11.499 -2.063 1.00 0.00 N ATOM 433 CD2 HIS A 29 6.124 -11.836 -0.086 1.00 0.00 C ATOM 434 CE1 HIS A 29 7.959 -11.398 -1.158 1.00 0.00 C ATOM 435 NE2 HIS A 29 7.491 -11.597 0.067 1.00 0.00 N ATOM 0 H HIS A 29 2.997 -11.247 -0.140 1.00 0.00 H new ATOM 0 HA HIS A 29 4.217 -9.865 -2.367 1.00 0.00 H new ATOM 0 HB2 HIS A 29 3.951 -12.783 -1.623 1.00 0.00 H new ATOM 0 HB3 HIS A 29 4.672 -12.258 -3.131 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.430 -12.037 0.717 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.991 -11.183 -1.392 1.00 0.00 H new ATOM 0 HE2 HIS A 29 8.020 -11.579 0.939 1.00 0.00 H new ATOM 443 N HIS A 30 1.261 -10.669 -2.656 1.00 0.00 N ATOM 444 CA HIS A 30 0.069 -10.717 -3.478 1.00 0.00 C ATOM 445 C HIS A 30 -0.344 -9.305 -3.863 1.00 0.00 C ATOM 446 O HIS A 30 -1.320 -9.102 -4.586 1.00 0.00 O ATOM 447 CB HIS A 30 -1.082 -11.390 -2.712 1.00 0.00 C ATOM 448 CG HIS A 30 -0.812 -12.804 -2.296 1.00 0.00 C ATOM 449 ND1 HIS A 30 -1.362 -13.899 -2.911 1.00 0.00 N ATOM 450 CD2 HIS A 30 -0.036 -13.287 -1.291 1.00 0.00 C ATOM 451 CE1 HIS A 30 -0.916 -14.993 -2.281 1.00 0.00 C ATOM 452 NE2 HIS A 30 -0.105 -14.671 -1.288 1.00 0.00 N ATOM 0 H HIS A 30 1.068 -10.493 -1.670 1.00 0.00 H new ATOM 0 HA HIS A 30 0.287 -11.296 -4.375 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -1.303 -10.800 -1.823 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -1.975 -11.373 -3.336 1.00 0.00 H new ATOM 0 HD2 HIS A 30 0.543 -12.688 -0.604 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.183 -16.005 -2.549 1.00 0.00 H new ATOM 0 HE2 HIS A 30 0.372 -15.309 -0.651 1.00 0.00 H new ATOM 460 N ALA A 31 0.396 -8.329 -3.373 1.00 0.00 N ATOM 461 CA ALA A 31 0.090 -6.939 -3.630 1.00 0.00 C ATOM 462 C ALA A 31 0.949 -6.417 -4.756 1.00 0.00 C ATOM 463 O ALA A 31 2.166 -6.585 -4.741 1.00 0.00 O ATOM 464 CB ALA A 31 0.318 -6.101 -2.374 1.00 0.00 C ATOM 0 H ALA A 31 1.220 -8.478 -2.790 1.00 0.00 H new ATOM 0 HA ALA A 31 -0.959 -6.864 -3.917 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.083 -5.058 -2.585 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -0.326 -6.463 -1.573 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.360 -6.183 -2.066 1.00 0.00 H new ATOM 470 N CYS A 32 0.338 -5.833 -5.746 1.00 0.00 N ATOM 471 CA CYS A 32 1.103 -5.236 -6.833 1.00 0.00 C ATOM 472 C CYS A 32 0.999 -3.729 -6.744 1.00 0.00 C ATOM 473 O CYS A 32 1.846 -3.001 -7.247 1.00 0.00 O ATOM 474 CB CYS A 32 0.594 -5.696 -8.216 1.00 0.00 C ATOM 475 SG CYS A 32 -1.017 -4.980 -8.729 1.00 0.00 S ATOM 0 H CYS A 32 -0.675 -5.751 -5.835 1.00 0.00 H new ATOM 0 HA CYS A 32 2.139 -5.559 -6.731 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.343 -5.440 -8.965 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.506 -6.782 -8.211 1.00 0.00 H new ATOM 480 N LYS A 33 -0.022 -3.273 -6.053 1.00 0.00 N ATOM 481 CA LYS A 33 -0.345 -1.882 -5.995 1.00 0.00 C ATOM 482 C LYS A 33 -0.326 -1.403 -4.559 1.00 0.00 C ATOM 483 O LYS A 33 -0.821 -2.091 -3.662 1.00 0.00 O ATOM 484 CB LYS A 33 -1.728 -1.684 -6.630 1.00 0.00 C ATOM 485 CG LYS A 33 -2.237 -0.262 -6.667 1.00 0.00 C ATOM 486 CD LYS A 33 -3.598 -0.196 -7.325 1.00 0.00 C ATOM 487 CE LYS A 33 -4.105 1.233 -7.420 1.00 0.00 C ATOM 488 NZ LYS A 33 -3.189 2.102 -8.187 1.00 0.00 N ATOM 0 H LYS A 33 -0.651 -3.869 -5.515 1.00 0.00 H new ATOM 0 HA LYS A 33 0.391 -1.295 -6.544 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.696 -2.065 -7.651 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.448 -2.294 -6.084 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.299 0.134 -5.653 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.533 0.367 -7.212 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.541 -0.630 -8.323 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.307 -0.797 -6.756 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -5.087 1.237 -7.892 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.232 1.639 -6.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.650 3.016 -8.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.318 2.257 -7.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.953 1.645 -9.091 1.00 0.00 H new ATOM 502 N GLY A 34 0.257 -0.260 -4.351 1.00 0.00 N ATOM 503 CA GLY A 34 0.323 0.333 -3.047 1.00 0.00 C ATOM 504 C GLY A 34 0.065 1.801 -3.166 1.00 0.00 C ATOM 505 O GLY A 34 0.761 2.491 -3.932 1.00 0.00 O ATOM 0 H GLY A 34 0.703 0.291 -5.085 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.413 -0.126 -2.387 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.303 0.158 -2.603 1.00 0.00 H new ATOM 509 N GLU A 35 -0.936 2.285 -2.469 1.00 0.00 N ATOM 510 CA GLU A 35 -1.303 3.684 -2.550 1.00 0.00 C ATOM 511 C GLU A 35 -1.302 4.323 -1.177 1.00 0.00 C ATOM 512 O GLU A 35 -1.822 3.755 -0.215 1.00 0.00 O ATOM 513 CB GLU A 35 -2.682 3.867 -3.177 1.00 0.00 C ATOM 514 CG GLU A 35 -2.843 3.290 -4.574 1.00 0.00 C ATOM 515 CD GLU A 35 -1.861 3.857 -5.569 1.00 0.00 C ATOM 516 OE1 GLU A 35 -1.594 5.079 -5.537 1.00 0.00 O ATOM 517 OE2 GLU A 35 -1.384 3.100 -6.441 1.00 0.00 O ATOM 0 H GLU A 35 -1.514 1.731 -1.837 1.00 0.00 H new ATOM 0 HA GLU A 35 -0.559 4.169 -3.182 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -3.424 3.407 -2.524 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -2.907 4.933 -3.214 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -2.721 2.208 -4.529 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -3.857 3.482 -4.925 1.00 0.00 H new ATOM 524 N CYS A 36 -0.713 5.485 -1.089 1.00 0.00 N ATOM 525 CA CYS A 36 -0.687 6.243 0.137 1.00 0.00 C ATOM 526 C CYS A 36 -2.051 6.811 0.399 1.00 0.00 C ATOM 527 O CYS A 36 -2.676 7.375 -0.507 1.00 0.00 O ATOM 528 CB CYS A 36 0.275 7.407 0.031 1.00 0.00 C ATOM 529 SG CYS A 36 2.000 6.986 -0.326 1.00 0.00 S ATOM 0 H CYS A 36 -0.235 5.937 -1.869 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.374 5.575 0.939 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.083 8.078 -0.750 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.245 7.963 0.968 1.00 0.00 H new ATOM 534 N GLU A 37 -2.505 6.679 1.609 1.00 0.00 N ATOM 535 CA GLU A 37 -3.769 7.205 2.000 1.00 0.00 C ATOM 536 C GLU A 37 -3.631 8.077 3.202 1.00 0.00 C ATOM 537 O GLU A 37 -3.268 7.615 4.294 1.00 0.00 O ATOM 538 CB GLU A 37 -4.805 6.108 2.215 1.00 0.00 C ATOM 539 CG GLU A 37 -5.374 5.556 0.919 1.00 0.00 C ATOM 540 CD GLU A 37 -6.216 6.581 0.182 1.00 0.00 C ATOM 541 OE1 GLU A 37 -7.459 6.520 0.276 1.00 0.00 O ATOM 542 OE2 GLU A 37 -5.661 7.468 -0.509 1.00 0.00 O ATOM 0 H GLU A 37 -2.002 6.199 2.355 1.00 0.00 H new ATOM 0 HA GLU A 37 -4.136 7.821 1.179 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -4.350 5.294 2.780 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -5.620 6.501 2.823 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -4.557 5.228 0.276 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -5.981 4.677 1.136 1.00 0.00 H new ATOM 549 N TYR A 38 -3.829 9.344 2.979 1.00 0.00 N ATOM 550 CA TYR A 38 -3.829 10.319 4.024 1.00 0.00 C ATOM 551 C TYR A 38 -5.149 10.249 4.733 1.00 0.00 C ATOM 552 O TYR A 38 -6.193 10.588 4.163 1.00 0.00 O ATOM 553 CB TYR A 38 -3.583 11.727 3.462 1.00 0.00 C ATOM 554 CG TYR A 38 -2.157 11.982 3.023 1.00 0.00 C ATOM 555 CD1 TYR A 38 -1.248 12.555 3.900 1.00 0.00 C ATOM 556 CD2 TYR A 38 -1.715 11.647 1.750 1.00 0.00 C ATOM 557 CE1 TYR A 38 0.056 12.786 3.529 1.00 0.00 C ATOM 558 CE2 TYR A 38 -0.407 11.877 1.369 1.00 0.00 C ATOM 559 CZ TYR A 38 0.472 12.446 2.267 1.00 0.00 C ATOM 560 OH TYR A 38 1.773 12.668 1.903 1.00 0.00 O ATOM 0 H TYR A 38 -3.997 9.732 2.051 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.021 10.108 4.725 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.247 11.887 2.612 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -3.854 12.461 4.221 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -1.571 12.825 4.895 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -2.403 11.200 1.048 1.00 0.00 H new ATOM 0 HE1 TYR A 38 0.748 13.233 4.227 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -0.075 11.613 0.376 1.00 0.00 H new ATOM 0 HH TYR A 38 1.909 12.372 0.979 1.00 0.00 H new ATOM 570 N HIS A 39 -5.128 9.748 5.926 1.00 0.00 N ATOM 571 CA HIS A 39 -6.324 9.600 6.682 1.00 0.00 C ATOM 572 C HIS A 39 -6.213 10.437 7.940 1.00 0.00 C ATOM 573 O HIS A 39 -5.541 10.046 8.912 1.00 0.00 O ATOM 574 CB HIS A 39 -6.562 8.117 7.001 1.00 0.00 C ATOM 575 CG HIS A 39 -7.870 7.822 7.660 1.00 0.00 C ATOM 576 ND1 HIS A 39 -8.002 7.495 8.987 1.00 0.00 N ATOM 577 CD2 HIS A 39 -9.115 7.790 7.138 1.00 0.00 C ATOM 578 CE1 HIS A 39 -9.293 7.278 9.233 1.00 0.00 C ATOM 579 NE2 HIS A 39 -10.020 7.445 8.138 1.00 0.00 N ATOM 0 H HIS A 39 -4.282 9.431 6.401 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.183 9.950 6.109 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -6.500 7.546 6.075 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -5.758 7.765 7.647 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -9.368 7.999 6.109 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -9.694 7.002 10.197 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -11.031 7.342 8.047 1.00 0.00 H new ATOM 587 N GLY A 40 -6.786 11.618 7.879 1.00 0.00 N ATOM 588 CA GLY A 40 -6.761 12.520 8.993 1.00 0.00 C ATOM 589 C GLY A 40 -5.422 13.190 9.113 1.00 0.00 C ATOM 590 O GLY A 40 -5.190 14.257 8.535 1.00 0.00 O ATOM 0 H GLY A 40 -7.278 11.972 7.059 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -7.539 13.274 8.873 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.983 11.976 9.911 1.00 0.00 H new ATOM 594 N ARG A 41 -4.544 12.578 9.842 1.00 0.00 N ATOM 595 CA ARG A 41 -3.206 13.078 10.028 1.00 0.00 C ATOM 596 C ARG A 41 -2.191 11.995 9.663 1.00 0.00 C ATOM 597 O ARG A 41 -1.025 12.289 9.369 1.00 0.00 O ATOM 598 CB ARG A 41 -3.024 13.561 11.490 1.00 0.00 C ATOM 599 CG ARG A 41 -1.639 14.109 11.850 1.00 0.00 C ATOM 600 CD ARG A 41 -1.220 15.267 10.949 1.00 0.00 C ATOM 601 NE ARG A 41 -2.158 16.397 10.988 1.00 0.00 N ATOM 602 CZ ARG A 41 -2.121 17.449 10.161 1.00 0.00 C ATOM 603 NH1 ARG A 41 -1.186 17.539 9.225 1.00 0.00 N ATOM 604 NH2 ARG A 41 -3.013 18.402 10.281 1.00 0.00 N ATOM 0 H ARG A 41 -4.732 11.705 10.334 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.037 13.930 9.370 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -3.763 14.337 11.690 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -3.248 12.729 12.157 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -1.641 14.442 12.888 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.903 13.308 11.774 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -0.231 15.613 11.249 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -1.135 14.909 9.923 1.00 0.00 H new ATOM 0 HE ARG A 41 -2.891 16.379 11.697 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -0.487 16.803 9.130 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -1.166 18.345 8.600 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -3.731 18.340 11.002 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -2.989 19.205 9.653 1.00 0.00 H new ATOM 618 N GLU A 42 -2.640 10.761 9.610 1.00 0.00 N ATOM 619 CA GLU A 42 -1.746 9.657 9.369 1.00 0.00 C ATOM 620 C GLU A 42 -1.846 9.142 7.955 1.00 0.00 C ATOM 621 O GLU A 42 -2.933 8.772 7.488 1.00 0.00 O ATOM 622 CB GLU A 42 -2.003 8.524 10.356 1.00 0.00 C ATOM 623 CG GLU A 42 -1.739 8.900 11.793 1.00 0.00 C ATOM 624 CD GLU A 42 -0.345 9.428 11.983 1.00 0.00 C ATOM 625 OE1 GLU A 42 0.621 8.639 11.914 1.00 0.00 O ATOM 626 OE2 GLU A 42 -0.192 10.631 12.228 1.00 0.00 O ATOM 0 H GLU A 42 -3.618 10.500 9.731 1.00 0.00 H new ATOM 0 HA GLU A 42 -0.734 10.034 9.514 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.039 8.198 10.259 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -1.375 7.674 10.091 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.460 9.654 12.110 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.888 8.028 12.430 1.00 0.00 H new ATOM 633 N VAL A 43 -0.735 9.134 7.263 1.00 0.00 N ATOM 634 CA VAL A 43 -0.690 8.561 5.946 1.00 0.00 C ATOM 635 C VAL A 43 -0.093 7.164 6.022 1.00 0.00 C ATOM 636 O VAL A 43 1.001 6.959 6.557 1.00 0.00 O ATOM 637 CB VAL A 43 0.077 9.442 4.901 1.00 0.00 C ATOM 638 CG1 VAL A 43 1.527 9.661 5.285 1.00 0.00 C ATOM 639 CG2 VAL A 43 -0.007 8.826 3.510 1.00 0.00 C ATOM 0 H VAL A 43 0.150 9.519 7.592 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.717 8.510 5.584 1.00 0.00 H new ATOM 0 HB VAL A 43 -0.411 10.416 4.893 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.014 10.277 4.529 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.576 10.165 6.250 1.00 0.00 H new ATOM 0 HG13 VAL A 43 2.035 8.699 5.352 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.532 9.454 2.801 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.438 7.831 3.525 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -1.052 8.751 3.208 1.00 0.00 H new ATOM 649 N HIS A 44 -0.836 6.217 5.565 1.00 0.00 N ATOM 650 CA HIS A 44 -0.395 4.847 5.530 1.00 0.00 C ATOM 651 C HIS A 44 -0.527 4.332 4.131 1.00 0.00 C ATOM 652 O HIS A 44 -1.220 4.936 3.313 1.00 0.00 O ATOM 653 CB HIS A 44 -1.152 3.950 6.524 1.00 0.00 C ATOM 654 CG HIS A 44 -0.791 4.149 7.981 1.00 0.00 C ATOM 655 ND1 HIS A 44 -0.313 3.142 8.805 1.00 0.00 N ATOM 656 CD2 HIS A 44 -0.875 5.249 8.760 1.00 0.00 C ATOM 657 CE1 HIS A 44 -0.125 3.655 10.023 1.00 0.00 C ATOM 658 NE2 HIS A 44 -0.451 4.935 10.052 1.00 0.00 N ATOM 0 H HIS A 44 -1.777 6.362 5.199 1.00 0.00 H new ATOM 0 HA HIS A 44 0.649 4.818 5.841 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -2.221 4.125 6.405 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.968 2.908 6.260 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -1.217 6.220 8.434 1.00 0.00 H new ATOM 0 HE1 HIS A 44 0.244 3.098 10.871 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -0.403 5.564 10.853 1.00 0.00 H new ATOM 666 N CYS A 45 0.149 3.283 3.840 1.00 0.00 N ATOM 667 CA CYS A 45 0.144 2.719 2.525 1.00 0.00 C ATOM 668 C CYS A 45 -0.880 1.603 2.468 1.00 0.00 C ATOM 669 O CYS A 45 -0.844 0.677 3.275 1.00 0.00 O ATOM 670 CB CYS A 45 1.535 2.188 2.207 1.00 0.00 C ATOM 671 SG CYS A 45 1.752 1.562 0.529 1.00 0.00 S ATOM 0 H CYS A 45 0.731 2.780 4.510 1.00 0.00 H new ATOM 0 HA CYS A 45 -0.121 3.477 1.787 1.00 0.00 H new ATOM 0 HB2 CYS A 45 2.259 2.985 2.377 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.771 1.389 2.909 1.00 0.00 H new ATOM 676 N HIS A 46 -1.823 1.725 1.580 1.00 0.00 N ATOM 677 CA HIS A 46 -2.828 0.725 1.398 1.00 0.00 C ATOM 678 C HIS A 46 -2.398 -0.212 0.302 1.00 0.00 C ATOM 679 O HIS A 46 -2.160 0.203 -0.840 1.00 0.00 O ATOM 680 CB HIS A 46 -4.203 1.353 1.111 1.00 0.00 C ATOM 681 CG HIS A 46 -4.823 2.049 2.303 1.00 0.00 C ATOM 682 ND1 HIS A 46 -6.153 2.405 2.385 1.00 0.00 N ATOM 683 CD2 HIS A 46 -4.263 2.453 3.471 1.00 0.00 C ATOM 684 CE1 HIS A 46 -6.359 3.003 3.558 1.00 0.00 C ATOM 685 NE2 HIS A 46 -5.237 3.058 4.265 1.00 0.00 N ATOM 0 H HIS A 46 -1.915 2.528 0.958 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.940 0.156 2.321 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -4.100 2.071 0.297 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -4.882 0.574 0.765 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.226 2.326 3.743 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -7.311 3.391 3.889 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -5.113 3.459 5.195 1.00 0.00 H new ATOM 693 N CYS A 47 -2.255 -1.443 0.665 1.00 0.00 N ATOM 694 CA CYS A 47 -1.783 -2.470 -0.224 1.00 0.00 C ATOM 695 C CYS A 47 -2.945 -3.144 -0.923 1.00 0.00 C ATOM 696 O CYS A 47 -3.880 -3.618 -0.270 1.00 0.00 O ATOM 697 CB CYS A 47 -0.995 -3.485 0.585 1.00 0.00 C ATOM 698 SG CYS A 47 0.345 -2.731 1.557 1.00 0.00 S ATOM 0 H CYS A 47 -2.465 -1.777 1.605 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.144 -2.027 -0.988 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.673 -4.011 1.257 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -0.573 -4.230 -0.089 1.00 0.00 H new ATOM 703 N TYR A 48 -2.892 -3.188 -2.232 1.00 0.00 N ATOM 704 CA TYR A 48 -3.941 -3.785 -3.023 1.00 0.00 C ATOM 705 C TYR A 48 -3.398 -4.961 -3.802 1.00 0.00 C ATOM 706 O TYR A 48 -2.267 -4.911 -4.322 1.00 0.00 O ATOM 707 CB TYR A 48 -4.535 -2.769 -4.005 1.00 0.00 C ATOM 708 CG TYR A 48 -5.101 -1.534 -3.366 1.00 0.00 C ATOM 709 CD1 TYR A 48 -4.329 -0.394 -3.226 1.00 0.00 C ATOM 710 CD2 TYR A 48 -6.403 -1.504 -2.901 1.00 0.00 C ATOM 711 CE1 TYR A 48 -4.837 0.736 -2.640 1.00 0.00 C ATOM 712 CE2 TYR A 48 -6.917 -0.373 -2.314 1.00 0.00 C ATOM 713 CZ TYR A 48 -6.128 0.744 -2.186 1.00 0.00 C ATOM 714 OH TYR A 48 -6.633 1.866 -1.592 1.00 0.00 O ATOM 0 H TYR A 48 -2.119 -2.810 -2.780 1.00 0.00 H new ATOM 0 HA TYR A 48 -4.724 -4.119 -2.342 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -3.761 -2.473 -4.713 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -5.322 -3.257 -4.580 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -3.310 -0.395 -3.584 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -7.024 -2.382 -3.001 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -4.221 1.617 -2.537 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -7.936 -0.362 -1.955 1.00 0.00 H new ATOM 0 HH TYR A 48 -7.563 1.706 -1.328 1.00 0.00 H new ATOM 724 N GLY A 49 -4.184 -5.999 -3.891 1.00 0.00 N ATOM 725 CA GLY A 49 -3.802 -7.168 -4.627 1.00 0.00 C ATOM 726 C GLY A 49 -4.933 -8.149 -4.712 1.00 0.00 C ATOM 727 O GLY A 49 -6.108 -7.749 -4.720 1.00 0.00 O ATOM 0 H GLY A 49 -5.105 -6.056 -3.456 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -3.489 -6.882 -5.631 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.944 -7.639 -4.147 1.00 0.00 H new ATOM 731 N ASP A 50 -4.598 -9.404 -4.776 1.00 0.00 N ATOM 732 CA ASP A 50 -5.571 -10.477 -4.831 1.00 0.00 C ATOM 733 C ASP A 50 -5.090 -11.637 -3.983 1.00 0.00 C ATOM 734 O ASP A 50 -3.989 -12.154 -4.192 1.00 0.00 O ATOM 735 CB ASP A 50 -5.814 -10.912 -6.279 1.00 0.00 C ATOM 736 CG ASP A 50 -6.722 -12.117 -6.405 1.00 0.00 C ATOM 737 OD1 ASP A 50 -6.234 -13.220 -6.739 1.00 0.00 O ATOM 738 OD2 ASP A 50 -7.938 -11.980 -6.180 1.00 0.00 O ATOM 0 H ASP A 50 -3.630 -9.725 -4.792 1.00 0.00 H new ATOM 0 HA ASP A 50 -6.522 -10.123 -4.432 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.250 -10.080 -6.831 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -4.856 -11.139 -6.747 1.00 0.00 H new ATOM 743 N TYR A 51 -5.885 -12.018 -3.017 1.00 0.00 N ATOM 744 CA TYR A 51 -5.529 -13.066 -2.111 1.00 0.00 C ATOM 745 C TYR A 51 -6.202 -14.349 -2.523 1.00 0.00 C ATOM 746 O TYR A 51 -7.263 -14.336 -3.159 1.00 0.00 O ATOM 747 CB TYR A 51 -5.898 -12.694 -0.658 1.00 0.00 C ATOM 748 CG TYR A 51 -7.366 -12.371 -0.423 1.00 0.00 C ATOM 749 CD1 TYR A 51 -8.275 -13.361 -0.063 1.00 0.00 C ATOM 750 CD2 TYR A 51 -7.835 -11.074 -0.551 1.00 0.00 C ATOM 751 CE1 TYR A 51 -9.600 -13.061 0.158 1.00 0.00 C ATOM 752 CE2 TYR A 51 -9.154 -10.768 -0.334 1.00 0.00 C ATOM 753 CZ TYR A 51 -10.032 -11.762 0.021 1.00 0.00 C ATOM 754 OH TYR A 51 -11.344 -11.453 0.247 1.00 0.00 O ATOM 0 H TYR A 51 -6.801 -11.605 -2.840 1.00 0.00 H new ATOM 0 HA TYR A 51 -4.449 -13.207 -2.150 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -5.616 -13.521 -0.006 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -5.301 -11.833 -0.358 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -7.936 -14.381 0.045 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -7.148 -10.288 -0.827 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -10.295 -13.839 0.437 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -9.500 -9.751 -0.442 1.00 0.00 H new ATOM 0 HH TYR A 51 -11.483 -10.493 0.108 1.00 0.00 H new ATOM 764 N HIS A 52 -5.608 -15.428 -2.175 1.00 0.00 N ATOM 765 CA HIS A 52 -6.134 -16.722 -2.500 1.00 0.00 C ATOM 766 C HIS A 52 -6.482 -17.407 -1.203 1.00 0.00 C ATOM 767 O HIS A 52 -5.649 -18.168 -0.678 1.00 0.00 O ATOM 768 CB HIS A 52 -5.104 -17.569 -3.269 1.00 0.00 C ATOM 769 CG HIS A 52 -4.500 -16.912 -4.468 1.00 0.00 C ATOM 770 ND1 HIS A 52 -5.052 -16.922 -5.722 1.00 0.00 N ATOM 771 CD2 HIS A 52 -3.348 -16.223 -4.574 1.00 0.00 C ATOM 772 CE1 HIS A 52 -4.235 -16.255 -6.536 1.00 0.00 C ATOM 773 NE2 HIS A 52 -3.175 -15.808 -5.881 1.00 0.00 N ATOM 774 OXT HIS A 52 -7.559 -17.126 -0.647 1.00 0.00 O ATOM 0 H HIS A 52 -4.733 -15.450 -1.651 1.00 0.00 H new ATOM 0 HA HIS A 52 -7.010 -16.611 -3.139 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -4.302 -17.845 -2.584 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -5.584 -18.495 -3.586 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -2.664 -16.025 -3.762 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -4.414 -16.100 -7.590 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -2.395 -15.271 -6.261 1.00 0.00 H new TER 782 HIS A 52