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 Single : A 1 ALA N :NH3+ -171:sc= 1.14 (180deg=0.972) USER MOD Single : A 2 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.233 K(o=-0.23,f=-2.3!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -160:sc= -1.76! (180deg=-3.04!) USER MOD Single : A 22 SER OG : rot 80:sc= 1.23 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.199 X(o=-0.2,f=0.034) USER MOD Single : A 28 TYR OH : rot 0:sc= -0.537 USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 HIS : no HE2:sc= 0.717 K(o=0.72,f=-4.5!) USER MOD Single : A 33 LYS NZ :NH3+ -179:sc= 2.39 (180deg=2.36) USER MOD Single : A 38 TYR OH : rot -96:sc= 0.0539 USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 46 HIS : no HE2:sc= -0.307 K(o=-0.31,f=-2.5) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HD1:sc= -0.0064 X(o=-0.0064,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -7.628 -10.680 -11.149 1.00 0.00 N ATOM 2 CA ALA A 1 -6.333 -10.215 -11.661 1.00 0.00 C ATOM 3 C ALA A 1 -6.068 -8.735 -11.333 1.00 0.00 C ATOM 4 O ALA A 1 -4.963 -8.232 -11.576 1.00 0.00 O ATOM 5 CB ALA A 1 -6.235 -10.444 -13.162 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.695 -11.712 -11.259 1.00 0.00 H new ATOM 0 H2 ALA A 1 -7.712 -10.433 -10.142 1.00 0.00 H new ATOM 0 H3 ALA A 1 -8.396 -10.225 -11.682 1.00 0.00 H new ATOM 0 HA ALA A 1 -5.566 -10.803 -11.156 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.268 -10.093 -13.521 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -6.336 -11.508 -13.375 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -7.031 -9.896 -13.666 1.00 0.00 H new ATOM 11 N HIS A 2 -7.052 -8.035 -10.779 1.00 0.00 N ATOM 12 CA HIS A 2 -6.881 -6.615 -10.479 1.00 0.00 C ATOM 13 C HIS A 2 -6.219 -6.407 -9.139 1.00 0.00 C ATOM 14 O HIS A 2 -6.380 -7.214 -8.226 1.00 0.00 O ATOM 15 CB HIS A 2 -8.222 -5.863 -10.480 1.00 0.00 C ATOM 16 CG HIS A 2 -8.886 -5.740 -11.814 1.00 0.00 C ATOM 17 ND1 HIS A 2 -10.196 -6.092 -12.058 1.00 0.00 N ATOM 18 CD2 HIS A 2 -8.411 -5.238 -12.975 1.00 0.00 C ATOM 19 CE1 HIS A 2 -10.474 -5.801 -13.329 1.00 0.00 C ATOM 20 NE2 HIS A 2 -9.419 -5.275 -13.934 1.00 0.00 N ATOM 0 H HIS A 2 -7.964 -8.419 -10.531 1.00 0.00 H new ATOM 0 HA HIS A 2 -6.244 -6.216 -11.268 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -8.905 -6.371 -9.798 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -8.058 -4.862 -10.081 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -7.409 -4.867 -13.134 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -11.430 -5.971 -13.802 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -9.358 -4.962 -14.903 1.00 0.00 H new ATOM 28 N CYS A 3 -5.482 -5.334 -9.020 1.00 0.00 N ATOM 29 CA CYS A 3 -4.896 -4.949 -7.763 1.00 0.00 C ATOM 30 C CYS A 3 -5.910 -4.098 -7.025 1.00 0.00 C ATOM 31 O CYS A 3 -5.850 -2.865 -7.038 1.00 0.00 O ATOM 32 CB CYS A 3 -3.589 -4.181 -7.976 1.00 0.00 C ATOM 33 SG CYS A 3 -2.310 -5.119 -8.878 1.00 0.00 S ATOM 0 H CYS A 3 -5.271 -4.702 -9.792 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.648 -5.835 -7.178 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.805 -3.263 -8.523 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.191 -3.887 -7.005 1.00 0.00 H new ATOM 38 N ASP A 4 -6.883 -4.763 -6.455 1.00 0.00 N ATOM 39 CA ASP A 4 -8.013 -4.086 -5.835 1.00 0.00 C ATOM 40 C ASP A 4 -8.211 -4.522 -4.400 1.00 0.00 C ATOM 41 O ASP A 4 -8.614 -3.724 -3.553 1.00 0.00 O ATOM 42 CB ASP A 4 -9.284 -4.360 -6.657 1.00 0.00 C ATOM 43 CG ASP A 4 -10.539 -3.739 -6.074 1.00 0.00 C ATOM 44 OD1 ASP A 4 -11.296 -4.441 -5.384 1.00 0.00 O ATOM 45 OD2 ASP A 4 -10.799 -2.534 -6.304 1.00 0.00 O ATOM 0 H ASP A 4 -6.922 -5.781 -6.403 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.805 -3.016 -5.822 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.139 -3.981 -7.669 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -9.427 -5.438 -6.738 1.00 0.00 H new ATOM 50 N HIS A 5 -7.882 -5.767 -4.123 1.00 0.00 N ATOM 51 CA HIS A 5 -8.096 -6.342 -2.815 1.00 0.00 C ATOM 52 C HIS A 5 -7.135 -5.739 -1.806 1.00 0.00 C ATOM 53 O HIS A 5 -5.904 -5.764 -2.013 1.00 0.00 O ATOM 54 CB HIS A 5 -7.934 -7.876 -2.864 1.00 0.00 C ATOM 55 CG HIS A 5 -8.189 -8.579 -1.554 1.00 0.00 C ATOM 56 ND1 HIS A 5 -7.229 -8.772 -0.586 1.00 0.00 N ATOM 57 CD2 HIS A 5 -9.322 -9.131 -1.066 1.00 0.00 C ATOM 58 CE1 HIS A 5 -7.792 -9.421 0.436 1.00 0.00 C ATOM 59 NE2 HIS A 5 -9.065 -9.664 0.193 1.00 0.00 N ATOM 0 H HIS A 5 -7.460 -6.405 -4.797 1.00 0.00 H new ATOM 0 HA HIS A 5 -9.115 -6.113 -2.502 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -8.616 -8.276 -3.614 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -6.923 -8.110 -3.196 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -10.275 -9.155 -1.573 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -7.275 -9.708 1.340 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -9.726 -10.144 0.803 1.00 0.00 H new ATOM 67 N PHE A 6 -7.699 -5.190 -0.746 1.00 0.00 N ATOM 68 CA PHE A 6 -6.935 -4.635 0.348 1.00 0.00 C ATOM 69 C PHE A 6 -6.283 -5.769 1.114 1.00 0.00 C ATOM 70 O PHE A 6 -6.954 -6.516 1.819 1.00 0.00 O ATOM 71 CB PHE A 6 -7.835 -3.864 1.329 1.00 0.00 C ATOM 72 CG PHE A 6 -8.596 -2.693 0.768 1.00 0.00 C ATOM 73 CD1 PHE A 6 -8.052 -1.421 0.789 1.00 0.00 C ATOM 74 CD2 PHE A 6 -9.871 -2.859 0.253 1.00 0.00 C ATOM 75 CE1 PHE A 6 -8.762 -0.341 0.304 1.00 0.00 C ATOM 76 CE2 PHE A 6 -10.582 -1.783 -0.237 1.00 0.00 C ATOM 77 CZ PHE A 6 -10.027 -0.522 -0.209 1.00 0.00 C ATOM 0 H PHE A 6 -8.709 -5.118 -0.622 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.195 -3.952 -0.070 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.553 -4.565 1.755 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -7.215 -3.505 2.150 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -7.060 -1.271 1.190 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -10.314 -3.844 0.235 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -8.325 0.646 0.327 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -11.572 -1.929 -0.642 1.00 0.00 H new ATOM 0 HZ PHE A 6 -10.583 0.323 -0.589 1.00 0.00 H new ATOM 87 N LEU A 7 -5.003 -5.926 0.948 1.00 0.00 N ATOM 88 CA LEU A 7 -4.268 -6.956 1.662 1.00 0.00 C ATOM 89 C LEU A 7 -4.031 -6.502 3.079 1.00 0.00 C ATOM 90 O LEU A 7 -3.986 -7.303 4.014 1.00 0.00 O ATOM 91 CB LEU A 7 -2.933 -7.214 0.985 1.00 0.00 C ATOM 92 CG LEU A 7 -2.991 -7.661 -0.466 1.00 0.00 C ATOM 93 CD1 LEU A 7 -1.604 -7.757 -1.014 1.00 0.00 C ATOM 94 CD2 LEU A 7 -3.683 -8.998 -0.589 1.00 0.00 C ATOM 0 H LEU A 7 -4.434 -5.356 0.323 1.00 0.00 H new ATOM 0 HA LEU A 7 -4.850 -7.878 1.658 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.340 -6.301 1.039 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.400 -7.974 1.556 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.561 -6.926 -1.035 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.645 -8.078 -2.055 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.121 -6.782 -0.954 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.033 -8.482 -0.434 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.713 -9.297 -1.637 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.136 -9.745 -0.013 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.700 -8.918 -0.206 1.00 0.00 H new ATOM 106 N GLY A 8 -3.894 -5.222 3.226 1.00 0.00 N ATOM 107 CA GLY A 8 -3.663 -4.644 4.493 1.00 0.00 C ATOM 108 C GLY A 8 -3.116 -3.272 4.333 1.00 0.00 C ATOM 109 O GLY A 8 -3.212 -2.685 3.233 1.00 0.00 O ATOM 0 H GLY A 8 -3.941 -4.552 2.459 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.592 -4.610 5.061 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.965 -5.259 5.061 1.00 0.00 H new ATOM 113 N GLU A 9 -2.536 -2.769 5.373 1.00 0.00 N ATOM 114 CA GLU A 9 -1.968 -1.457 5.386 1.00 0.00 C ATOM 115 C GLU A 9 -0.507 -1.535 5.801 1.00 0.00 C ATOM 116 O GLU A 9 -0.170 -2.109 6.838 1.00 0.00 O ATOM 117 CB GLU A 9 -2.778 -0.520 6.302 1.00 0.00 C ATOM 118 CG GLU A 9 -3.004 -1.059 7.707 1.00 0.00 C ATOM 119 CD GLU A 9 -3.807 -0.131 8.565 1.00 0.00 C ATOM 120 OE1 GLU A 9 -3.221 0.639 9.342 1.00 0.00 O ATOM 121 OE2 GLU A 9 -5.062 -0.164 8.491 1.00 0.00 O ATOM 0 H GLU A 9 -2.441 -3.268 6.258 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.012 -1.035 4.382 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.261 0.437 6.371 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.746 -0.327 5.840 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -3.514 -2.020 7.644 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.039 -1.240 8.181 1.00 0.00 H new ATOM 128 N ALA A 10 0.345 -1.004 4.984 1.00 0.00 N ATOM 129 CA ALA A 10 1.756 -1.013 5.244 1.00 0.00 C ATOM 130 C ALA A 10 2.175 0.305 5.866 1.00 0.00 C ATOM 131 O ALA A 10 1.684 1.372 5.460 1.00 0.00 O ATOM 132 CB ALA A 10 2.534 -1.263 3.959 1.00 0.00 C ATOM 0 H ALA A 10 0.083 -0.548 4.110 1.00 0.00 H new ATOM 0 HA ALA A 10 1.979 -1.820 5.942 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.602 -1.266 4.175 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.245 -2.227 3.541 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.312 -0.474 3.240 1.00 0.00 H new ATOM 138 N PRO A 11 3.047 0.261 6.883 1.00 0.00 N ATOM 139 CA PRO A 11 3.567 1.460 7.504 1.00 0.00 C ATOM 140 C PRO A 11 4.649 2.090 6.628 1.00 0.00 C ATOM 141 O PRO A 11 5.781 1.579 6.532 1.00 0.00 O ATOM 142 CB PRO A 11 4.151 0.959 8.826 1.00 0.00 C ATOM 143 CG PRO A 11 4.524 -0.463 8.568 1.00 0.00 C ATOM 144 CD PRO A 11 3.575 -0.969 7.513 1.00 0.00 C ATOM 0 HA PRO A 11 2.810 2.231 7.647 1.00 0.00 H new ATOM 0 HB2 PRO A 11 5.019 1.547 9.122 1.00 0.00 H new ATOM 0 HB3 PRO A 11 3.423 1.036 9.634 1.00 0.00 H new ATOM 0 HG2 PRO A 11 5.557 -0.538 8.229 1.00 0.00 H new ATOM 0 HG3 PRO A 11 4.444 -1.057 9.479 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.086 -1.601 6.787 1.00 0.00 H new ATOM 0 HD3 PRO A 11 2.776 -1.568 7.950 1.00 0.00 H new ATOM 152 N VAL A 12 4.295 3.144 5.945 1.00 0.00 N ATOM 153 CA VAL A 12 5.207 3.798 5.052 1.00 0.00 C ATOM 154 C VAL A 12 5.215 5.284 5.345 1.00 0.00 C ATOM 155 O VAL A 12 4.233 5.976 5.098 1.00 0.00 O ATOM 156 CB VAL A 12 4.831 3.600 3.544 1.00 0.00 C ATOM 157 CG1 VAL A 12 5.942 4.120 2.638 1.00 0.00 C ATOM 158 CG2 VAL A 12 4.529 2.147 3.217 1.00 0.00 C ATOM 0 H VAL A 12 3.370 3.571 5.992 1.00 0.00 H new ATOM 0 HA VAL A 12 6.187 3.349 5.217 1.00 0.00 H new ATOM 0 HB VAL A 12 3.924 4.176 3.363 1.00 0.00 H new ATOM 0 HG11 VAL A 12 5.660 3.973 1.595 1.00 0.00 H new ATOM 0 HG12 VAL A 12 6.097 5.183 2.825 1.00 0.00 H new ATOM 0 HG13 VAL A 12 6.864 3.577 2.845 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.273 2.057 2.161 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.406 1.536 3.431 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.691 1.804 3.824 1.00 0.00 H new ATOM 168 N TYR A 13 6.283 5.756 5.906 1.00 0.00 N ATOM 169 CA TYR A 13 6.458 7.161 6.104 1.00 0.00 C ATOM 170 C TYR A 13 7.885 7.522 5.734 1.00 0.00 C ATOM 171 O TYR A 13 8.830 6.922 6.260 1.00 0.00 O ATOM 172 CB TYR A 13 6.131 7.625 7.540 1.00 0.00 C ATOM 173 CG TYR A 13 6.250 9.136 7.696 1.00 0.00 C ATOM 174 CD1 TYR A 13 7.443 9.730 8.100 1.00 0.00 C ATOM 175 CD2 TYR A 13 5.183 9.968 7.397 1.00 0.00 C ATOM 176 CE1 TYR A 13 7.561 11.096 8.199 1.00 0.00 C ATOM 177 CE2 TYR A 13 5.300 11.339 7.501 1.00 0.00 C ATOM 178 CZ TYR A 13 6.487 11.895 7.898 1.00 0.00 C ATOM 179 OH TYR A 13 6.603 13.260 7.994 1.00 0.00 O ATOM 0 H TYR A 13 7.057 5.181 6.239 1.00 0.00 H new ATOM 0 HA TYR A 13 5.748 7.682 5.462 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.119 7.313 7.800 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.806 7.134 8.241 1.00 0.00 H new ATOM 0 HD1 TYR A 13 8.291 9.106 8.340 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.246 9.537 7.078 1.00 0.00 H new ATOM 0 HE1 TYR A 13 8.495 11.538 8.512 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.457 11.973 7.270 1.00 0.00 H new ATOM 0 HH TYR A 13 5.753 13.679 7.745 1.00 0.00 H new ATOM 189 N PRO A 14 8.076 8.462 4.805 1.00 0.00 N ATOM 190 CA PRO A 14 6.983 9.140 4.106 1.00 0.00 C ATOM 191 C PRO A 14 6.367 8.226 3.054 1.00 0.00 C ATOM 192 O PRO A 14 7.076 7.479 2.363 1.00 0.00 O ATOM 193 CB PRO A 14 7.662 10.353 3.451 1.00 0.00 C ATOM 194 CG PRO A 14 9.061 10.355 3.978 1.00 0.00 C ATOM 195 CD PRO A 14 9.369 8.945 4.353 1.00 0.00 C ATOM 0 HA PRO A 14 6.167 9.425 4.771 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.651 10.270 2.364 1.00 0.00 H new ATOM 0 HB3 PRO A 14 7.145 11.278 3.705 1.00 0.00 H new ATOM 0 HG2 PRO A 14 9.760 10.718 3.225 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.151 11.015 4.841 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.746 8.371 3.506 1.00 0.00 H new ATOM 0 HD3 PRO A 14 10.123 8.887 5.138 1.00 0.00 H new ATOM 203 N CYS A 15 5.081 8.259 2.955 1.00 0.00 N ATOM 204 CA CYS A 15 4.371 7.382 2.080 1.00 0.00 C ATOM 205 C CYS A 15 4.394 7.915 0.676 1.00 0.00 C ATOM 206 O CYS A 15 3.910 9.024 0.412 1.00 0.00 O ATOM 207 CB CYS A 15 2.934 7.194 2.554 1.00 0.00 C ATOM 208 SG CYS A 15 2.035 5.878 1.679 1.00 0.00 S ATOM 0 H CYS A 15 4.487 8.899 3.482 1.00 0.00 H new ATOM 0 HA CYS A 15 4.865 6.410 2.093 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.940 6.969 3.620 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.395 8.133 2.430 1.00 0.00 H new ATOM 213 N LYS A 16 4.981 7.145 -0.214 1.00 0.00 N ATOM 214 CA LYS A 16 5.040 7.479 -1.611 1.00 0.00 C ATOM 215 C LYS A 16 4.582 6.281 -2.413 1.00 0.00 C ATOM 216 O LYS A 16 4.608 5.160 -1.908 1.00 0.00 O ATOM 217 CB LYS A 16 6.445 7.914 -2.029 1.00 0.00 C ATOM 218 CG LYS A 16 6.958 9.156 -1.316 1.00 0.00 C ATOM 219 CD LYS A 16 6.076 10.370 -1.580 1.00 0.00 C ATOM 220 CE LYS A 16 6.583 11.588 -0.833 1.00 0.00 C ATOM 221 NZ LYS A 16 5.743 12.780 -1.076 1.00 0.00 N ATOM 0 H LYS A 16 5.434 6.261 0.019 1.00 0.00 H new ATOM 0 HA LYS A 16 4.382 8.326 -1.804 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.137 7.092 -1.844 1.00 0.00 H new ATOM 0 HB3 LYS A 16 6.450 8.099 -3.103 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.002 8.966 -0.244 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.975 9.369 -1.644 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.052 10.580 -2.649 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.052 10.153 -1.275 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.606 11.373 0.235 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.608 11.799 -1.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.126 13.589 -0.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.741 13.002 -2.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.770 12.589 -0.761 1.00 0.00 H new ATOM 235 N GLU A 17 4.210 6.528 -3.647 1.00 0.00 N ATOM 236 CA GLU A 17 3.587 5.546 -4.536 1.00 0.00 C ATOM 237 C GLU A 17 4.498 4.319 -4.752 1.00 0.00 C ATOM 238 O GLU A 17 4.190 3.213 -4.281 1.00 0.00 O ATOM 239 CB GLU A 17 3.263 6.272 -5.859 1.00 0.00 C ATOM 240 CG GLU A 17 2.223 5.639 -6.783 1.00 0.00 C ATOM 241 CD GLU A 17 2.642 4.342 -7.420 1.00 0.00 C ATOM 242 OE1 GLU A 17 3.675 4.315 -8.118 1.00 0.00 O ATOM 243 OE2 GLU A 17 1.900 3.350 -7.295 1.00 0.00 O ATOM 0 H GLU A 17 4.331 7.442 -4.083 1.00 0.00 H new ATOM 0 HA GLU A 17 2.672 5.153 -4.093 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.925 7.279 -5.614 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.191 6.375 -6.421 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.310 5.468 -6.213 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.978 6.351 -7.571 1.00 0.00 H new ATOM 250 N LYS A 18 5.638 4.534 -5.393 1.00 0.00 N ATOM 251 CA LYS A 18 6.559 3.440 -5.716 1.00 0.00 C ATOM 252 C LYS A 18 7.121 2.809 -4.449 1.00 0.00 C ATOM 253 O LYS A 18 7.284 1.585 -4.370 1.00 0.00 O ATOM 254 CB LYS A 18 7.697 3.938 -6.605 1.00 0.00 C ATOM 255 CG LYS A 18 7.233 4.563 -7.915 1.00 0.00 C ATOM 256 CD LYS A 18 8.393 5.163 -8.700 1.00 0.00 C ATOM 257 CE LYS A 18 9.410 4.110 -9.115 1.00 0.00 C ATOM 258 NZ LYS A 18 10.542 4.706 -9.840 1.00 0.00 N ATOM 0 H LYS A 18 5.952 5.454 -5.702 1.00 0.00 H new ATOM 0 HA LYS A 18 5.998 2.680 -6.259 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.282 4.672 -6.051 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.362 3.103 -6.828 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.736 3.806 -8.522 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.496 5.339 -7.706 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.008 5.664 -9.588 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.886 5.923 -8.093 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.777 3.590 -8.230 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.926 3.364 -9.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.215 3.959 -10.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.194 5.181 -10.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.019 5.400 -9.229 1.00 0.00 H new ATOM 272 N ALA A 19 7.381 3.642 -3.453 1.00 0.00 N ATOM 273 CA ALA A 19 7.905 3.191 -2.175 1.00 0.00 C ATOM 274 C ALA A 19 6.923 2.269 -1.482 1.00 0.00 C ATOM 275 O ALA A 19 7.311 1.230 -0.970 1.00 0.00 O ATOM 276 CB ALA A 19 8.239 4.373 -1.278 1.00 0.00 C ATOM 0 H ALA A 19 7.234 4.650 -3.509 1.00 0.00 H new ATOM 0 HA ALA A 19 8.822 2.635 -2.370 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.629 4.010 -0.327 1.00 0.00 H new ATOM 0 HB2 ALA A 19 8.989 4.998 -1.763 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.338 4.960 -1.100 1.00 0.00 H new ATOM 282 N CYS A 20 5.654 2.618 -1.500 1.00 0.00 N ATOM 283 CA CYS A 20 4.665 1.791 -0.854 1.00 0.00 C ATOM 284 C CYS A 20 4.499 0.485 -1.602 1.00 0.00 C ATOM 285 O CYS A 20 4.413 -0.566 -0.986 1.00 0.00 O ATOM 286 CB CYS A 20 3.340 2.497 -0.696 1.00 0.00 C ATOM 287 SG CYS A 20 2.155 1.550 0.288 1.00 0.00 S ATOM 0 H CYS A 20 5.289 3.458 -1.949 1.00 0.00 H new ATOM 0 HA CYS A 20 5.027 1.576 0.151 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.504 3.466 -0.225 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.916 2.689 -1.682 1.00 0.00 H new ATOM 292 N LYS A 21 4.529 0.540 -2.942 1.00 0.00 N ATOM 293 CA LYS A 21 4.480 -0.642 -3.762 1.00 0.00 C ATOM 294 C LYS A 21 5.615 -1.595 -3.377 1.00 0.00 C ATOM 295 O LYS A 21 5.434 -2.818 -3.342 1.00 0.00 O ATOM 296 CB LYS A 21 4.632 -0.247 -5.213 1.00 0.00 C ATOM 297 CG LYS A 21 3.437 0.408 -5.862 1.00 0.00 C ATOM 298 CD LYS A 21 3.708 0.743 -7.337 1.00 0.00 C ATOM 299 CE LYS A 21 3.612 -0.465 -8.297 1.00 0.00 C ATOM 300 NZ LYS A 21 4.551 -1.574 -8.003 1.00 0.00 N ATOM 0 H LYS A 21 4.588 1.411 -3.470 1.00 0.00 H new ATOM 0 HA LYS A 21 3.524 -1.144 -3.610 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.480 0.433 -5.294 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.884 -1.140 -5.785 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.575 -0.255 -5.791 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.183 1.320 -5.322 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.998 1.505 -7.660 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.703 1.179 -7.420 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.594 -0.853 -8.268 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.791 -0.117 -9.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.665 -2.166 -8.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.474 -1.183 -7.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.173 -2.152 -7.225 1.00 0.00 H new ATOM 314 N SER A 22 6.756 -1.012 -3.074 1.00 0.00 N ATOM 315 CA SER A 22 7.928 -1.735 -2.647 1.00 0.00 C ATOM 316 C SER A 22 7.684 -2.362 -1.246 1.00 0.00 C ATOM 317 O SER A 22 7.758 -3.577 -1.079 1.00 0.00 O ATOM 318 CB SER A 22 9.119 -0.756 -2.622 1.00 0.00 C ATOM 319 OG SER A 22 9.311 -0.145 -3.904 1.00 0.00 O ATOM 0 H SER A 22 6.894 -0.002 -3.120 1.00 0.00 H new ATOM 0 HA SER A 22 8.147 -2.549 -3.337 1.00 0.00 H new ATOM 0 HB2 SER A 22 8.945 0.014 -1.871 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.025 -1.287 -2.330 1.00 0.00 H new ATOM 0 HG SER A 22 8.664 0.582 -4.020 1.00 0.00 H new ATOM 325 N VAL A 23 7.316 -1.518 -0.277 1.00 0.00 N ATOM 326 CA VAL A 23 7.078 -1.941 1.115 1.00 0.00 C ATOM 327 C VAL A 23 5.964 -3.001 1.202 1.00 0.00 C ATOM 328 O VAL A 23 6.055 -3.972 1.977 1.00 0.00 O ATOM 329 CB VAL A 23 6.740 -0.718 2.026 1.00 0.00 C ATOM 330 CG1 VAL A 23 6.472 -1.147 3.459 1.00 0.00 C ATOM 331 CG2 VAL A 23 7.874 0.288 1.997 1.00 0.00 C ATOM 0 H VAL A 23 7.173 -0.520 -0.431 1.00 0.00 H new ATOM 0 HA VAL A 23 8.001 -2.394 1.476 1.00 0.00 H new ATOM 0 HB VAL A 23 5.834 -0.256 1.634 1.00 0.00 H new ATOM 0 HG11 VAL A 23 6.240 -0.270 4.064 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.628 -1.836 3.481 1.00 0.00 H new ATOM 0 HG13 VAL A 23 7.355 -1.643 3.862 1.00 0.00 H new ATOM 0 HG21 VAL A 23 7.625 1.135 2.636 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.788 -0.183 2.359 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.025 0.636 0.975 1.00 0.00 H new ATOM 341 N CYS A 24 4.947 -2.841 0.389 1.00 0.00 N ATOM 342 CA CYS A 24 3.856 -3.792 0.332 1.00 0.00 C ATOM 343 C CYS A 24 4.313 -5.181 -0.091 1.00 0.00 C ATOM 344 O CYS A 24 3.775 -6.171 0.378 1.00 0.00 O ATOM 345 CB CYS A 24 2.727 -3.293 -0.556 1.00 0.00 C ATOM 346 SG CYS A 24 1.799 -1.911 0.149 1.00 0.00 S ATOM 0 H CYS A 24 4.850 -2.052 -0.250 1.00 0.00 H new ATOM 0 HA CYS A 24 3.472 -3.881 1.348 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.141 -2.988 -1.517 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.041 -4.117 -0.752 1.00 0.00 H new ATOM 351 N LYS A 25 5.344 -5.264 -0.923 1.00 0.00 N ATOM 352 CA LYS A 25 5.866 -6.562 -1.337 1.00 0.00 C ATOM 353 C LYS A 25 6.749 -7.150 -0.257 1.00 0.00 C ATOM 354 O LYS A 25 7.154 -8.305 -0.340 1.00 0.00 O ATOM 355 CB LYS A 25 6.680 -6.473 -2.619 1.00 0.00 C ATOM 356 CG LYS A 25 5.911 -6.114 -3.868 1.00 0.00 C ATOM 357 CD LYS A 25 6.834 -6.100 -5.089 1.00 0.00 C ATOM 358 CE LYS A 25 7.444 -7.476 -5.369 1.00 0.00 C ATOM 359 NZ LYS A 25 8.358 -7.456 -6.529 1.00 0.00 N ATOM 0 H LYS A 25 5.830 -4.460 -1.320 1.00 0.00 H new ATOM 0 HA LYS A 25 5.000 -7.200 -1.513 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.467 -5.733 -2.475 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.171 -7.433 -2.782 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.106 -6.832 -4.024 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.447 -5.135 -3.746 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.273 -5.769 -5.963 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.633 -5.376 -4.930 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.986 -7.817 -4.487 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.645 -8.195 -5.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.747 -8.408 -6.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.836 -7.156 -7.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.135 -6.790 -6.347 1.00 0.00 H new ATOM 373 N GLU A 26 7.077 -6.350 0.722 1.00 0.00 N ATOM 374 CA GLU A 26 7.914 -6.793 1.802 1.00 0.00 C ATOM 375 C GLU A 26 7.053 -7.282 2.957 1.00 0.00 C ATOM 376 O GLU A 26 7.421 -8.200 3.681 1.00 0.00 O ATOM 377 CB GLU A 26 8.826 -5.657 2.254 1.00 0.00 C ATOM 378 CG GLU A 26 9.636 -5.027 1.126 1.00 0.00 C ATOM 379 CD GLU A 26 10.548 -6.006 0.426 1.00 0.00 C ATOM 380 OE1 GLU A 26 11.704 -6.154 0.851 1.00 0.00 O ATOM 381 OE2 GLU A 26 10.137 -6.630 -0.581 1.00 0.00 O ATOM 0 H GLU A 26 6.773 -5.379 0.793 1.00 0.00 H new ATOM 0 HA GLU A 26 8.536 -7.620 1.459 1.00 0.00 H new ATOM 0 HB2 GLU A 26 8.220 -4.885 2.728 1.00 0.00 H new ATOM 0 HB3 GLU A 26 9.511 -6.035 3.013 1.00 0.00 H new ATOM 0 HG2 GLU A 26 8.953 -4.592 0.396 1.00 0.00 H new ATOM 0 HG3 GLU A 26 10.233 -4.210 1.530 1.00 0.00 H new ATOM 388 N HIS A 27 5.901 -6.661 3.122 1.00 0.00 N ATOM 389 CA HIS A 27 4.973 -7.045 4.185 1.00 0.00 C ATOM 390 C HIS A 27 3.948 -8.073 3.714 1.00 0.00 C ATOM 391 O HIS A 27 3.357 -8.790 4.531 1.00 0.00 O ATOM 392 CB HIS A 27 4.261 -5.819 4.785 1.00 0.00 C ATOM 393 CG HIS A 27 5.151 -4.914 5.591 1.00 0.00 C ATOM 394 ND1 HIS A 27 5.046 -4.750 6.955 1.00 0.00 N ATOM 395 CD2 HIS A 27 6.158 -4.106 5.197 1.00 0.00 C ATOM 396 CE1 HIS A 27 5.970 -3.868 7.345 1.00 0.00 C ATOM 397 NE2 HIS A 27 6.684 -3.444 6.307 1.00 0.00 N ATOM 0 H HIS A 27 5.580 -5.889 2.538 1.00 0.00 H new ATOM 0 HA HIS A 27 5.576 -7.510 4.965 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.814 -5.242 3.975 1.00 0.00 H new ATOM 0 HB3 HIS A 27 3.444 -6.163 5.419 1.00 0.00 H new ATOM 0 HD2 HIS A 27 6.503 -3.990 4.180 1.00 0.00 H new ATOM 0 HE1 HIS A 27 6.117 -3.544 8.365 1.00 0.00 H new ATOM 0 HE2 HIS A 27 7.454 -2.775 6.319 1.00 0.00 H new ATOM 405 N TYR A 28 3.734 -8.146 2.418 1.00 0.00 N ATOM 406 CA TYR A 28 2.755 -9.055 1.840 1.00 0.00 C ATOM 407 C TYR A 28 3.373 -9.717 0.623 1.00 0.00 C ATOM 408 O TYR A 28 4.471 -9.349 0.216 1.00 0.00 O ATOM 409 CB TYR A 28 1.471 -8.290 1.435 1.00 0.00 C ATOM 410 CG TYR A 28 0.855 -7.479 2.561 1.00 0.00 C ATOM 411 CD1 TYR A 28 1.179 -6.140 2.729 1.00 0.00 C ATOM 412 CD2 TYR A 28 -0.021 -8.055 3.468 1.00 0.00 C ATOM 413 CE1 TYR A 28 0.654 -5.401 3.765 1.00 0.00 C ATOM 414 CE2 TYR A 28 -0.556 -7.315 4.504 1.00 0.00 C ATOM 415 CZ TYR A 28 -0.211 -5.991 4.647 1.00 0.00 C ATOM 416 OH TYR A 28 -0.726 -5.259 5.681 1.00 0.00 O ATOM 0 H TYR A 28 4.231 -7.579 1.731 1.00 0.00 H new ATOM 0 HA TYR A 28 2.478 -9.809 2.577 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.704 -7.622 0.606 1.00 0.00 H new ATOM 0 HB3 TYR A 28 0.734 -9.005 1.071 1.00 0.00 H new ATOM 0 HD1 TYR A 28 1.857 -5.668 2.033 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -0.289 -9.096 3.363 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.923 -4.362 3.881 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -1.243 -7.774 5.200 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.375 -4.345 5.641 1.00 0.00 H new ATOM 426 N HIS A 29 2.695 -10.681 0.054 1.00 0.00 N ATOM 427 CA HIS A 29 3.218 -11.382 -1.114 1.00 0.00 C ATOM 428 C HIS A 29 2.475 -10.947 -2.376 1.00 0.00 C ATOM 429 O HIS A 29 3.086 -10.583 -3.378 1.00 0.00 O ATOM 430 CB HIS A 29 3.094 -12.915 -0.953 1.00 0.00 C ATOM 431 CG HIS A 29 3.713 -13.480 0.297 1.00 0.00 C ATOM 432 ND1 HIS A 29 3.021 -14.245 1.212 1.00 0.00 N ATOM 433 CD2 HIS A 29 4.982 -13.400 0.766 1.00 0.00 C ATOM 434 CE1 HIS A 29 3.853 -14.595 2.188 1.00 0.00 C ATOM 435 NE2 HIS A 29 5.068 -14.108 1.970 1.00 0.00 N ATOM 0 H HIS A 29 1.781 -11.005 0.372 1.00 0.00 H new ATOM 0 HA HIS A 29 4.273 -11.124 -1.204 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.037 -13.182 -0.968 1.00 0.00 H new ATOM 0 HB3 HIS A 29 3.556 -13.394 -1.816 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.795 -12.875 0.288 1.00 0.00 H new ATOM 0 HE1 HIS A 29 3.577 -15.195 3.043 1.00 0.00 H new ATOM 0 HE2 HIS A 29 5.893 -14.225 2.558 1.00 0.00 H new ATOM 443 N HIS A 30 1.156 -10.924 -2.295 1.00 0.00 N ATOM 444 CA HIS A 30 0.277 -10.622 -3.449 1.00 0.00 C ATOM 445 C HIS A 30 0.128 -9.123 -3.701 1.00 0.00 C ATOM 446 O HIS A 30 -0.799 -8.696 -4.392 1.00 0.00 O ATOM 447 CB HIS A 30 -1.130 -11.207 -3.221 1.00 0.00 C ATOM 448 CG HIS A 30 -1.243 -12.703 -3.273 1.00 0.00 C ATOM 449 ND1 HIS A 30 -2.114 -13.364 -4.106 1.00 0.00 N ATOM 450 CD2 HIS A 30 -0.648 -13.663 -2.527 1.00 0.00 C ATOM 451 CE1 HIS A 30 -2.033 -14.668 -3.849 1.00 0.00 C ATOM 452 NE2 HIS A 30 -1.155 -14.903 -2.896 1.00 0.00 N ATOM 0 H HIS A 30 0.647 -11.113 -1.431 1.00 0.00 H new ATOM 0 HA HIS A 30 0.753 -11.076 -4.318 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -1.487 -10.870 -2.248 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -1.801 -10.787 -3.970 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -2.719 -12.930 -4.803 1.00 0.00 H new ATOM 0 HD2 HIS A 30 0.100 -13.493 -1.767 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.609 -15.430 -4.354 1.00 0.00 H new ATOM 460 N ALA A 31 1.026 -8.334 -3.189 1.00 0.00 N ATOM 461 CA ALA A 31 0.894 -6.901 -3.315 1.00 0.00 C ATOM 462 C ALA A 31 1.513 -6.403 -4.591 1.00 0.00 C ATOM 463 O ALA A 31 2.670 -6.695 -4.886 1.00 0.00 O ATOM 464 CB ALA A 31 1.491 -6.198 -2.128 1.00 0.00 C ATOM 0 H ALA A 31 1.854 -8.649 -2.683 1.00 0.00 H new ATOM 0 HA ALA A 31 -0.171 -6.673 -3.348 1.00 0.00 H new ATOM 0 HB1 ALA A 31 1.378 -5.121 -2.249 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.979 -6.517 -1.220 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.550 -6.446 -2.053 1.00 0.00 H new ATOM 470 N CYS A 32 0.748 -5.681 -5.345 1.00 0.00 N ATOM 471 CA CYS A 32 1.209 -5.129 -6.601 1.00 0.00 C ATOM 472 C CYS A 32 1.089 -3.606 -6.631 1.00 0.00 C ATOM 473 O CYS A 32 1.866 -2.922 -7.293 1.00 0.00 O ATOM 474 CB CYS A 32 0.458 -5.793 -7.756 1.00 0.00 C ATOM 475 SG CYS A 32 -1.312 -6.078 -7.405 1.00 0.00 S ATOM 0 H CYS A 32 -0.219 -5.451 -5.116 1.00 0.00 H new ATOM 0 HA CYS A 32 2.271 -5.346 -6.712 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.548 -5.168 -8.645 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.933 -6.747 -7.987 1.00 0.00 H new ATOM 480 N LYS A 33 0.155 -3.077 -5.880 1.00 0.00 N ATOM 481 CA LYS A 33 -0.065 -1.654 -5.836 1.00 0.00 C ATOM 482 C LYS A 33 -0.146 -1.187 -4.396 1.00 0.00 C ATOM 483 O LYS A 33 -0.825 -1.796 -3.596 1.00 0.00 O ATOM 484 CB LYS A 33 -1.371 -1.308 -6.586 1.00 0.00 C ATOM 485 CG LYS A 33 -1.879 0.122 -6.388 1.00 0.00 C ATOM 486 CD LYS A 33 -0.978 1.182 -7.004 1.00 0.00 C ATOM 487 CE LYS A 33 -1.441 2.557 -6.557 1.00 0.00 C ATOM 488 NZ LYS A 33 -0.703 3.660 -7.187 1.00 0.00 N ATOM 0 H LYS A 33 -0.471 -3.619 -5.285 1.00 0.00 H new ATOM 0 HA LYS A 33 0.768 -1.145 -6.321 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.214 -1.476 -7.651 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.149 -2.000 -6.265 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.875 0.208 -6.822 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.979 0.318 -5.320 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.056 1.018 -6.701 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.006 1.112 -8.091 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.502 2.665 -6.783 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.336 2.632 -5.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.059 4.567 -6.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.309 3.571 -6.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.836 3.623 -8.218 1.00 0.00 H new ATOM 502 N GLY A 34 0.574 -0.151 -4.072 1.00 0.00 N ATOM 503 CA GLY A 34 0.455 0.452 -2.774 1.00 0.00 C ATOM 504 C GLY A 34 0.018 1.876 -2.954 1.00 0.00 C ATOM 505 O GLY A 34 0.582 2.578 -3.798 1.00 0.00 O ATOM 0 H GLY A 34 1.252 0.295 -4.690 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.268 -0.093 -2.167 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.409 0.411 -2.248 1.00 0.00 H new ATOM 509 N GLU A 35 -1.004 2.303 -2.246 1.00 0.00 N ATOM 510 CA GLU A 35 -1.463 3.667 -2.403 1.00 0.00 C ATOM 511 C GLU A 35 -1.710 4.307 -1.055 1.00 0.00 C ATOM 512 O GLU A 35 -2.348 3.715 -0.165 1.00 0.00 O ATOM 513 CB GLU A 35 -2.699 3.767 -3.307 1.00 0.00 C ATOM 514 CG GLU A 35 -2.997 5.189 -3.766 1.00 0.00 C ATOM 515 CD GLU A 35 -1.776 5.862 -4.372 1.00 0.00 C ATOM 516 OE1 GLU A 35 -1.488 5.661 -5.571 1.00 0.00 O ATOM 517 OE2 GLU A 35 -1.083 6.609 -3.642 1.00 0.00 O ATOM 0 H GLU A 35 -1.523 1.742 -1.571 1.00 0.00 H new ATOM 0 HA GLU A 35 -0.668 4.220 -2.904 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -2.553 3.133 -4.182 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.565 3.377 -2.772 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -3.802 5.171 -4.500 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -3.351 5.776 -2.919 1.00 0.00 H new ATOM 524 N CYS A 36 -1.220 5.508 -0.922 1.00 0.00 N ATOM 525 CA CYS A 36 -1.248 6.236 0.317 1.00 0.00 C ATOM 526 C CYS A 36 -2.614 6.819 0.578 1.00 0.00 C ATOM 527 O CYS A 36 -3.186 7.506 -0.274 1.00 0.00 O ATOM 528 CB CYS A 36 -0.201 7.331 0.282 1.00 0.00 C ATOM 529 SG CYS A 36 1.463 6.716 -0.073 1.00 0.00 S ATOM 0 H CYS A 36 -0.781 6.019 -1.688 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.024 5.547 1.131 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.478 8.066 -0.474 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.193 7.848 1.242 1.00 0.00 H new ATOM 534 N GLU A 37 -3.111 6.555 1.744 1.00 0.00 N ATOM 535 CA GLU A 37 -4.409 6.986 2.182 1.00 0.00 C ATOM 536 C GLU A 37 -4.219 8.187 3.091 1.00 0.00 C ATOM 537 O GLU A 37 -3.824 8.040 4.250 1.00 0.00 O ATOM 538 CB GLU A 37 -5.074 5.842 2.958 1.00 0.00 C ATOM 539 CG GLU A 37 -5.234 4.549 2.161 1.00 0.00 C ATOM 540 CD GLU A 37 -6.350 4.608 1.148 1.00 0.00 C ATOM 541 OE1 GLU A 37 -6.213 5.282 0.101 1.00 0.00 O ATOM 542 OE2 GLU A 37 -7.407 3.984 1.392 1.00 0.00 O ATOM 0 H GLU A 37 -2.608 6.013 2.447 1.00 0.00 H new ATOM 0 HA GLU A 37 -5.040 7.256 1.335 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -4.484 5.634 3.851 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -6.057 6.171 3.295 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -4.298 4.328 1.648 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -5.421 3.726 2.851 1.00 0.00 H new ATOM 549 N TYR A 38 -4.418 9.358 2.556 1.00 0.00 N ATOM 550 CA TYR A 38 -4.236 10.569 3.313 1.00 0.00 C ATOM 551 C TYR A 38 -5.541 10.996 3.946 1.00 0.00 C ATOM 552 O TYR A 38 -6.466 11.460 3.258 1.00 0.00 O ATOM 553 CB TYR A 38 -3.678 11.709 2.445 1.00 0.00 C ATOM 554 CG TYR A 38 -2.274 11.493 1.901 1.00 0.00 C ATOM 555 CD1 TYR A 38 -2.068 10.965 0.635 1.00 0.00 C ATOM 556 CD2 TYR A 38 -1.155 11.839 2.653 1.00 0.00 C ATOM 557 CE1 TYR A 38 -0.794 10.789 0.133 1.00 0.00 C ATOM 558 CE2 TYR A 38 0.124 11.660 2.157 1.00 0.00 C ATOM 559 CZ TYR A 38 0.298 11.135 0.894 1.00 0.00 C ATOM 560 OH TYR A 38 1.564 10.960 0.386 1.00 0.00 O ATOM 0 H TYR A 38 -4.709 9.503 1.589 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.507 10.356 4.095 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.354 11.866 1.604 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -3.683 12.626 3.034 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -2.919 10.687 0.031 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -1.288 12.254 3.641 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -0.655 10.380 -0.857 1.00 0.00 H new ATOM 0 HE2 TYR A 38 0.981 11.930 2.756 1.00 0.00 H new ATOM 0 HH TYR A 38 1.928 10.107 0.702 1.00 0.00 H new ATOM 570 N HIS A 39 -5.635 10.793 5.230 1.00 0.00 N ATOM 571 CA HIS A 39 -6.785 11.203 5.995 1.00 0.00 C ATOM 572 C HIS A 39 -6.321 11.602 7.379 1.00 0.00 C ATOM 573 O HIS A 39 -5.858 10.752 8.157 1.00 0.00 O ATOM 574 CB HIS A 39 -7.833 10.074 6.086 1.00 0.00 C ATOM 575 CG HIS A 39 -9.096 10.462 6.814 1.00 0.00 C ATOM 576 ND1 HIS A 39 -9.397 10.073 8.102 1.00 0.00 N ATOM 577 CD2 HIS A 39 -10.148 11.214 6.401 1.00 0.00 C ATOM 578 CE1 HIS A 39 -10.585 10.580 8.423 1.00 0.00 C ATOM 579 NE2 HIS A 39 -11.090 11.285 7.424 1.00 0.00 N ATOM 0 H HIS A 39 -4.911 10.334 5.783 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.263 12.048 5.498 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -8.092 9.752 5.078 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -7.385 9.217 6.589 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -10.240 11.683 5.432 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -11.073 10.435 9.375 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -11.983 11.778 7.407 1.00 0.00 H new ATOM 587 N GLY A 40 -6.412 12.873 7.670 1.00 0.00 N ATOM 588 CA GLY A 40 -5.991 13.372 8.949 1.00 0.00 C ATOM 589 C GLY A 40 -4.551 13.807 8.919 1.00 0.00 C ATOM 590 O GLY A 40 -4.104 14.424 7.943 1.00 0.00 O ATOM 0 H GLY A 40 -6.776 13.583 7.034 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -6.621 14.213 9.239 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.124 12.598 9.705 1.00 0.00 H new ATOM 594 N ARG A 41 -3.819 13.496 9.950 1.00 0.00 N ATOM 595 CA ARG A 41 -2.420 13.871 10.035 1.00 0.00 C ATOM 596 C ARG A 41 -1.538 12.696 9.631 1.00 0.00 C ATOM 597 O ARG A 41 -0.453 12.884 9.062 1.00 0.00 O ATOM 598 CB ARG A 41 -2.078 14.347 11.446 1.00 0.00 C ATOM 599 CG ARG A 41 -0.656 14.862 11.615 1.00 0.00 C ATOM 600 CD ARG A 41 -0.410 15.321 13.040 1.00 0.00 C ATOM 601 NE ARG A 41 -1.319 16.406 13.437 1.00 0.00 N ATOM 602 CZ ARG A 41 -1.669 16.692 14.704 1.00 0.00 C ATOM 603 NH1 ARG A 41 -1.213 15.955 15.709 1.00 0.00 N ATOM 604 NH2 ARG A 41 -2.477 17.712 14.955 1.00 0.00 N ATOM 0 H ARG A 41 -4.165 12.977 10.757 1.00 0.00 H new ATOM 0 HA ARG A 41 -2.235 14.695 9.346 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -2.773 15.139 11.726 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -2.237 13.523 12.141 1.00 0.00 H new ATOM 0 HG2 ARG A 41 0.053 14.076 11.355 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.481 15.689 10.927 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -0.535 14.477 13.719 1.00 0.00 H new ATOM 0 HD3 ARG A 41 0.622 15.659 13.138 1.00 0.00 H new ATOM 0 HE ARG A 41 -1.714 16.985 12.696 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -0.593 15.166 15.523 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -1.482 16.177 16.667 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -2.834 18.281 14.187 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -2.742 17.928 15.916 1.00 0.00 H new ATOM 618 N GLU A 42 -2.018 11.499 9.888 1.00 0.00 N ATOM 619 CA GLU A 42 -1.297 10.291 9.545 1.00 0.00 C ATOM 620 C GLU A 42 -1.563 9.910 8.106 1.00 0.00 C ATOM 621 O GLU A 42 -2.337 10.588 7.393 1.00 0.00 O ATOM 622 CB GLU A 42 -1.695 9.123 10.465 1.00 0.00 C ATOM 623 CG GLU A 42 -1.329 9.319 11.922 1.00 0.00 C ATOM 624 CD GLU A 42 0.150 9.532 12.114 1.00 0.00 C ATOM 625 OE1 GLU A 42 0.605 10.692 12.098 1.00 0.00 O ATOM 626 OE2 GLU A 42 0.900 8.549 12.281 1.00 0.00 O ATOM 0 H GLU A 42 -2.918 11.335 10.340 1.00 0.00 H new ATOM 0 HA GLU A 42 -0.234 10.492 9.678 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -2.772 8.969 10.391 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -1.218 8.213 10.103 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.872 10.176 12.319 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.646 8.448 12.495 1.00 0.00 H new ATOM 633 N VAL A 43 -0.912 8.869 7.672 1.00 0.00 N ATOM 634 CA VAL A 43 -1.109 8.341 6.365 1.00 0.00 C ATOM 635 C VAL A 43 -0.916 6.831 6.392 1.00 0.00 C ATOM 636 O VAL A 43 0.131 6.318 6.811 1.00 0.00 O ATOM 637 CB VAL A 43 -0.189 9.021 5.286 1.00 0.00 C ATOM 638 CG1 VAL A 43 1.289 8.865 5.608 1.00 0.00 C ATOM 639 CG2 VAL A 43 -0.488 8.481 3.896 1.00 0.00 C ATOM 0 H VAL A 43 -0.223 8.362 8.227 1.00 0.00 H new ATOM 0 HA VAL A 43 -2.132 8.568 6.064 1.00 0.00 H new ATOM 0 HB VAL A 43 -0.417 10.087 5.305 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.883 9.351 4.834 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.502 9.326 6.572 1.00 0.00 H new ATOM 0 HG13 VAL A 43 1.543 7.806 5.649 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.162 8.968 3.169 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.311 7.406 3.878 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -1.529 8.682 3.644 1.00 0.00 H new ATOM 649 N HIS A 44 -1.942 6.133 6.033 1.00 0.00 N ATOM 650 CA HIS A 44 -1.894 4.695 5.927 1.00 0.00 C ATOM 651 C HIS A 44 -1.607 4.379 4.487 1.00 0.00 C ATOM 652 O HIS A 44 -1.794 5.232 3.630 1.00 0.00 O ATOM 653 CB HIS A 44 -3.249 4.070 6.310 1.00 0.00 C ATOM 654 CG HIS A 44 -3.729 4.379 7.697 1.00 0.00 C ATOM 655 ND1 HIS A 44 -4.684 5.328 7.984 1.00 0.00 N ATOM 656 CD2 HIS A 44 -3.402 3.815 8.877 1.00 0.00 C ATOM 657 CE1 HIS A 44 -4.912 5.315 9.293 1.00 0.00 C ATOM 658 NE2 HIS A 44 -4.156 4.408 9.892 1.00 0.00 N ATOM 0 H HIS A 44 -2.849 6.539 5.801 1.00 0.00 H new ATOM 0 HA HIS A 44 -1.134 4.294 6.598 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -4.001 4.411 5.599 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -3.175 2.988 6.202 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -2.673 3.030 9.015 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -5.618 5.957 9.799 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -4.130 4.188 10.888 1.00 0.00 H new ATOM 666 N CYS A 45 -1.137 3.223 4.194 1.00 0.00 N ATOM 667 CA CYS A 45 -0.960 2.878 2.822 1.00 0.00 C ATOM 668 C CYS A 45 -1.530 1.520 2.591 1.00 0.00 C ATOM 669 O CYS A 45 -1.156 0.568 3.268 1.00 0.00 O ATOM 670 CB CYS A 45 0.498 2.921 2.405 1.00 0.00 C ATOM 671 SG CYS A 45 0.696 2.869 0.605 1.00 0.00 S ATOM 0 H CYS A 45 -0.870 2.506 4.869 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.482 3.614 2.210 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.959 3.829 2.794 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.027 2.079 2.852 1.00 0.00 H new ATOM 676 N HIS A 46 -2.462 1.422 1.686 1.00 0.00 N ATOM 677 CA HIS A 46 -3.069 0.159 1.415 1.00 0.00 C ATOM 678 C HIS A 46 -2.352 -0.586 0.353 1.00 0.00 C ATOM 679 O HIS A 46 -1.960 -0.023 -0.681 1.00 0.00 O ATOM 680 CB HIS A 46 -4.555 0.263 1.104 1.00 0.00 C ATOM 681 CG HIS A 46 -5.398 0.449 2.313 1.00 0.00 C ATOM 682 ND1 HIS A 46 -6.367 1.413 2.448 1.00 0.00 N ATOM 683 CD2 HIS A 46 -5.431 -0.279 3.453 1.00 0.00 C ATOM 684 CE1 HIS A 46 -6.944 1.247 3.630 1.00 0.00 C ATOM 685 NE2 HIS A 46 -6.413 0.225 4.287 1.00 0.00 N ATOM 0 H HIS A 46 -2.814 2.200 1.128 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.984 -0.411 2.340 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -4.719 1.099 0.424 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -4.874 -0.640 0.583 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -6.601 2.129 1.761 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -4.792 -1.120 3.677 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -7.744 1.865 4.009 1.00 0.00 H new ATOM 693 N CYS A 47 -2.149 -1.830 0.623 1.00 0.00 N ATOM 694 CA CYS A 47 -1.522 -2.715 -0.287 1.00 0.00 C ATOM 695 C CYS A 47 -2.590 -3.458 -1.040 1.00 0.00 C ATOM 696 O CYS A 47 -3.327 -4.263 -0.465 1.00 0.00 O ATOM 697 CB CYS A 47 -0.633 -3.670 0.476 1.00 0.00 C ATOM 698 SG CYS A 47 0.599 -2.819 1.503 1.00 0.00 S ATOM 0 H CYS A 47 -2.422 -2.266 1.504 1.00 0.00 H new ATOM 0 HA CYS A 47 -0.902 -2.166 -0.996 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.251 -4.306 1.110 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -0.121 -4.325 -0.229 1.00 0.00 H new ATOM 703 N TYR A 48 -2.703 -3.162 -2.293 1.00 0.00 N ATOM 704 CA TYR A 48 -3.703 -3.734 -3.137 1.00 0.00 C ATOM 705 C TYR A 48 -3.098 -4.848 -3.945 1.00 0.00 C ATOM 706 O TYR A 48 -1.919 -4.769 -4.376 1.00 0.00 O ATOM 707 CB TYR A 48 -4.272 -2.680 -4.092 1.00 0.00 C ATOM 708 CG TYR A 48 -4.841 -1.464 -3.412 1.00 0.00 C ATOM 709 CD1 TYR A 48 -4.037 -0.376 -3.129 1.00 0.00 C ATOM 710 CD2 TYR A 48 -6.173 -1.403 -3.047 1.00 0.00 C ATOM 711 CE1 TYR A 48 -4.535 0.733 -2.504 1.00 0.00 C ATOM 712 CE2 TYR A 48 -6.683 -0.288 -2.421 1.00 0.00 C ATOM 713 CZ TYR A 48 -5.856 0.777 -2.150 1.00 0.00 C ATOM 714 OH TYR A 48 -6.350 1.886 -1.516 1.00 0.00 O ATOM 0 H TYR A 48 -2.090 -2.501 -2.770 1.00 0.00 H new ATOM 0 HA TYR A 48 -4.508 -4.117 -2.510 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -3.484 -2.363 -4.775 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -5.052 -3.140 -4.698 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -2.994 -0.403 -3.407 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -6.822 -2.241 -3.256 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -3.888 1.571 -2.290 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -7.726 -0.250 -2.144 1.00 0.00 H new ATOM 0 HH TYR A 48 -7.305 1.760 -1.334 1.00 0.00 H new ATOM 724 N GLY A 49 -3.862 -5.876 -4.130 1.00 0.00 N ATOM 725 CA GLY A 49 -3.445 -6.975 -4.938 1.00 0.00 C ATOM 726 C GLY A 49 -4.610 -7.828 -5.308 1.00 0.00 C ATOM 727 O GLY A 49 -5.763 -7.383 -5.201 1.00 0.00 O ATOM 0 H GLY A 49 -4.793 -5.977 -3.725 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -2.957 -6.605 -5.840 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.708 -7.571 -4.399 1.00 0.00 H new ATOM 731 N ASP A 50 -4.335 -9.013 -5.752 1.00 0.00 N ATOM 732 CA ASP A 50 -5.368 -9.992 -6.038 1.00 0.00 C ATOM 733 C ASP A 50 -5.040 -11.166 -5.170 1.00 0.00 C ATOM 734 O ASP A 50 -3.991 -11.792 -5.340 1.00 0.00 O ATOM 735 CB ASP A 50 -5.373 -10.404 -7.515 1.00 0.00 C ATOM 736 CG ASP A 50 -6.588 -11.237 -7.888 1.00 0.00 C ATOM 737 OD1 ASP A 50 -6.616 -12.456 -7.626 1.00 0.00 O ATOM 738 OD2 ASP A 50 -7.541 -10.683 -8.492 1.00 0.00 O ATOM 0 H ASP A 50 -3.387 -9.343 -5.932 1.00 0.00 H new ATOM 0 HA ASP A 50 -6.360 -9.587 -5.839 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -5.346 -9.510 -8.137 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -4.468 -10.971 -7.733 1.00 0.00 H new ATOM 743 N TYR A 51 -5.875 -11.443 -4.224 1.00 0.00 N ATOM 744 CA TYR A 51 -5.541 -12.394 -3.212 1.00 0.00 C ATOM 745 C TYR A 51 -6.340 -13.654 -3.411 1.00 0.00 C ATOM 746 O TYR A 51 -7.285 -13.677 -4.193 1.00 0.00 O ATOM 747 CB TYR A 51 -5.828 -11.762 -1.852 1.00 0.00 C ATOM 748 CG TYR A 51 -5.068 -12.343 -0.681 1.00 0.00 C ATOM 749 CD1 TYR A 51 -3.722 -12.629 -0.780 1.00 0.00 C ATOM 750 CD2 TYR A 51 -5.680 -12.535 0.537 1.00 0.00 C ATOM 751 CE1 TYR A 51 -3.012 -13.087 0.293 1.00 0.00 C ATOM 752 CE2 TYR A 51 -4.972 -13.010 1.624 1.00 0.00 C ATOM 753 CZ TYR A 51 -3.634 -13.280 1.491 1.00 0.00 C ATOM 754 OH TYR A 51 -2.900 -13.711 2.568 1.00 0.00 O ATOM 0 H TYR A 51 -6.799 -11.022 -4.129 1.00 0.00 H new ATOM 0 HA TYR A 51 -4.486 -12.663 -3.267 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -5.604 -10.697 -1.913 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -6.895 -11.852 -1.649 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -3.219 -12.488 -1.725 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -6.731 -12.311 0.645 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -1.957 -13.296 0.193 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -5.468 -13.167 2.570 1.00 0.00 H new ATOM 0 HH TYR A 51 -3.486 -13.800 3.349 1.00 0.00 H new ATOM 764 N HIS A 52 -5.945 -14.696 -2.762 1.00 0.00 N ATOM 765 CA HIS A 52 -6.651 -15.937 -2.857 1.00 0.00 C ATOM 766 C HIS A 52 -7.593 -15.997 -1.680 1.00 0.00 C ATOM 767 O HIS A 52 -7.153 -16.359 -0.566 1.00 0.00 O ATOM 768 CB HIS A 52 -5.681 -17.137 -2.863 1.00 0.00 C ATOM 769 CG HIS A 52 -6.325 -18.461 -3.216 1.00 0.00 C ATOM 770 ND1 HIS A 52 -6.086 -19.138 -4.390 1.00 0.00 N ATOM 771 CD2 HIS A 52 -7.180 -19.244 -2.512 1.00 0.00 C ATOM 772 CE1 HIS A 52 -6.775 -20.277 -4.371 1.00 0.00 C ATOM 773 NE2 HIS A 52 -7.460 -20.394 -3.248 1.00 0.00 N ATOM 774 OXT HIS A 52 -8.760 -15.607 -1.841 1.00 0.00 O ATOM 0 H HIS A 52 -5.128 -14.717 -2.152 1.00 0.00 H new ATOM 0 HA HIS A 52 -7.205 -15.992 -3.794 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -4.879 -16.936 -3.573 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -5.221 -17.222 -1.878 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -7.580 -19.013 -1.536 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -6.774 -21.007 -5.167 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -8.068 -21.166 -2.976 1.00 0.00 H new TER 782 HIS A 52