USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 316 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -55:sc= 0.0943 USER MOD Single : A 3 SER OG : rot 72:sc= 0.392 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 28:sc= 0.613 USER MOD Single : A 10 GLN :FLIP amide:sc= -1.35 F(o=-3.9!,f=-1.3) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.00444) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0369) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0676) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 16.969 -3.797 -10.688 1.00 0.00 N ATOM 2 CA GLY A 1 15.810 -4.553 -10.250 1.00 0.00 C ATOM 3 C GLY A 1 15.313 -5.518 -11.307 1.00 0.00 C ATOM 4 O GLY A 1 15.757 -6.664 -11.369 1.00 0.00 O ATOM 0 H1 GLY A 1 17.270 -3.152 -9.930 1.00 0.00 H new ATOM 0 H2 GLY A 1 17.745 -4.451 -10.914 1.00 0.00 H new ATOM 0 H3 GLY A 1 16.724 -3.245 -11.535 1.00 0.00 H new ATOM 0 HA2 GLY A 1 16.062 -5.108 -9.346 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.008 -3.863 -9.987 1.00 0.00 H new ATOM 8 N SER A 2 14.387 -5.055 -12.141 1.00 0.00 N ATOM 9 CA SER A 2 13.825 -5.887 -13.198 1.00 0.00 C ATOM 10 C SER A 2 13.265 -7.186 -12.627 1.00 0.00 C ATOM 11 O SER A 2 13.517 -8.269 -13.155 1.00 0.00 O ATOM 12 CB SER A 2 14.889 -6.197 -14.252 1.00 0.00 C ATOM 13 OG SER A 2 14.300 -6.695 -15.441 1.00 0.00 O ATOM 0 H SER A 2 14.010 -4.108 -12.105 1.00 0.00 H new ATOM 0 HA SER A 2 13.010 -5.335 -13.666 1.00 0.00 H new ATOM 0 HB2 SER A 2 15.458 -5.295 -14.475 1.00 0.00 H new ATOM 0 HB3 SER A 2 15.594 -6.929 -13.857 1.00 0.00 H new ATOM 0 HG SER A 2 13.748 -7.477 -15.230 1.00 0.00 H new ATOM 19 N SER A 3 12.503 -7.068 -11.544 1.00 0.00 N ATOM 20 CA SER A 3 11.909 -8.233 -10.897 1.00 0.00 C ATOM 21 C SER A 3 10.406 -8.289 -11.153 1.00 0.00 C ATOM 22 O SER A 3 9.624 -8.606 -10.258 1.00 0.00 O ATOM 23 CB SER A 3 12.181 -8.201 -9.392 1.00 0.00 C ATOM 24 OG SER A 3 11.377 -7.226 -8.750 1.00 0.00 O ATOM 0 H SER A 3 12.282 -6.178 -11.096 1.00 0.00 H new ATOM 0 HA SER A 3 12.366 -9.127 -11.322 1.00 0.00 H new ATOM 0 HB2 SER A 3 11.981 -9.182 -8.962 1.00 0.00 H new ATOM 0 HB3 SER A 3 13.234 -7.983 -9.214 1.00 0.00 H new ATOM 0 HG SER A 3 10.447 -7.534 -8.725 1.00 0.00 H new ATOM 30 N GLY A 4 10.009 -7.978 -12.384 1.00 0.00 N ATOM 31 CA GLY A 4 8.602 -7.999 -12.737 1.00 0.00 C ATOM 32 C GLY A 4 8.290 -9.018 -13.815 1.00 0.00 C ATOM 33 O GLY A 4 8.248 -8.686 -15.000 1.00 0.00 O ATOM 0 H GLY A 4 10.637 -7.712 -13.142 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.011 -8.222 -11.849 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.302 -7.009 -13.079 1.00 0.00 H new ATOM 37 N SER A 5 8.070 -10.263 -13.405 1.00 0.00 N ATOM 38 CA SER A 5 7.766 -11.335 -14.345 1.00 0.00 C ATOM 39 C SER A 5 6.617 -10.939 -15.267 1.00 0.00 C ATOM 40 O SER A 5 5.623 -10.362 -14.826 1.00 0.00 O ATOM 41 CB SER A 5 7.410 -12.618 -13.590 1.00 0.00 C ATOM 42 OG SER A 5 8.417 -12.953 -12.651 1.00 0.00 O ATOM 0 H SER A 5 8.097 -10.554 -12.428 1.00 0.00 H new ATOM 0 HA SER A 5 8.652 -11.514 -14.954 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.458 -12.489 -13.076 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.282 -13.437 -14.298 1.00 0.00 H new ATOM 0 HG SER A 5 8.165 -13.775 -12.181 1.00 0.00 H new ATOM 48 N SER A 6 6.762 -11.253 -16.551 1.00 0.00 N ATOM 49 CA SER A 6 5.739 -10.927 -17.537 1.00 0.00 C ATOM 50 C SER A 6 4.882 -12.148 -17.856 1.00 0.00 C ATOM 51 O SER A 6 5.327 -13.286 -17.714 1.00 0.00 O ATOM 52 CB SER A 6 6.386 -10.395 -18.818 1.00 0.00 C ATOM 53 OG SER A 6 5.521 -9.498 -19.492 1.00 0.00 O ATOM 0 H SER A 6 7.578 -11.732 -16.932 1.00 0.00 H new ATOM 0 HA SER A 6 5.096 -10.154 -17.115 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.321 -9.890 -18.574 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.636 -11.228 -19.476 1.00 0.00 H new ATOM 0 HG SER A 6 5.958 -9.171 -20.306 1.00 0.00 H new ATOM 59 N GLY A 7 3.649 -11.902 -18.288 1.00 0.00 N ATOM 60 CA GLY A 7 2.748 -12.990 -18.620 1.00 0.00 C ATOM 61 C GLY A 7 2.017 -13.529 -17.407 1.00 0.00 C ATOM 62 O GLY A 7 2.306 -13.140 -16.274 1.00 0.00 O ATOM 0 H GLY A 7 3.258 -10.968 -18.414 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.021 -12.644 -19.354 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.314 -13.796 -19.087 1.00 0.00 H new ATOM 66 N THR A 8 1.064 -14.426 -17.641 1.00 0.00 N ATOM 67 CA THR A 8 0.287 -15.017 -16.559 1.00 0.00 C ATOM 68 C THR A 8 -0.234 -13.946 -15.608 1.00 0.00 C ATOM 69 O THR A 8 -0.203 -14.115 -14.390 1.00 0.00 O ATOM 70 CB THR A 8 1.122 -16.035 -15.759 1.00 0.00 C ATOM 71 OG1 THR A 8 2.327 -15.421 -15.290 1.00 0.00 O ATOM 72 CG2 THR A 8 1.463 -17.246 -16.615 1.00 0.00 C ATOM 0 H THR A 8 0.812 -14.759 -18.571 1.00 0.00 H new ATOM 0 HA THR A 8 -0.556 -15.532 -17.020 1.00 0.00 H new ATOM 0 HB THR A 8 0.530 -16.367 -14.906 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.182 -14.458 -15.180 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.053 -17.951 -16.029 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.543 -17.729 -16.945 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.038 -16.927 -17.484 1.00 0.00 H new ATOM 80 N GLY A 9 -0.713 -12.841 -16.173 1.00 0.00 N ATOM 81 CA GLY A 9 -1.234 -11.758 -15.360 1.00 0.00 C ATOM 82 C GLY A 9 -2.589 -12.083 -14.761 1.00 0.00 C ATOM 83 O GLY A 9 -3.621 -11.661 -15.281 1.00 0.00 O ATOM 0 H GLY A 9 -0.749 -12.677 -17.179 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.529 -11.538 -14.558 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.316 -10.858 -15.969 1.00 0.00 H new ATOM 87 N GLN A 10 -2.585 -12.837 -13.667 1.00 0.00 N ATOM 88 CA GLN A 10 -3.823 -13.220 -12.999 1.00 0.00 C ATOM 89 C GLN A 10 -4.633 -11.989 -12.607 1.00 0.00 C ATOM 90 O GLN A 10 -5.797 -11.854 -12.985 1.00 0.00 O ATOM 91 CB GLN A 10 -3.519 -14.061 -11.758 1.00 0.00 C ATOM 92 CG GLN A 10 -4.744 -14.741 -11.169 1.00 0.00 C ATOM 93 CD GLN A 10 -4.580 -15.065 -9.697 1.00 0.00 C ATOM 94 OE1 GLN A 10 -4.599 -14.036 -8.858 1.00 0.00 O flip ATOM 95 NE2 GLN A 10 -4.439 -16.228 -9.318 1.00 0.00 N flip ATOM 0 H GLN A 10 -1.739 -13.195 -13.224 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.413 -13.814 -13.696 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -2.781 -14.820 -12.016 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.068 -13.423 -10.998 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.612 -14.095 -11.300 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.945 -15.660 -11.719 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -4.430 -16.988 -9.998 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -4.331 -16.431 -8.324 1.00 0.00 H new ATOM 104 N ARG A 11 -4.011 -11.094 -11.848 1.00 0.00 N ATOM 105 CA ARG A 11 -4.675 -9.874 -11.403 1.00 0.00 C ATOM 106 C ARG A 11 -5.003 -8.971 -12.589 1.00 0.00 C ATOM 107 O ARG A 11 -4.226 -8.840 -13.535 1.00 0.00 O ATOM 108 CB ARG A 11 -3.793 -9.123 -10.404 1.00 0.00 C ATOM 109 CG ARG A 11 -3.939 -9.615 -8.973 1.00 0.00 C ATOM 110 CD ARG A 11 -3.112 -10.867 -8.728 1.00 0.00 C ATOM 111 NE ARG A 11 -3.569 -11.603 -7.552 1.00 0.00 N ATOM 112 CZ ARG A 11 -2.972 -12.697 -7.093 1.00 0.00 C ATOM 113 NH1 ARG A 11 -1.900 -13.180 -7.706 1.00 0.00 N ATOM 114 NH2 ARG A 11 -3.448 -13.312 -6.017 1.00 0.00 N ATOM 0 H ARG A 11 -3.047 -11.190 -11.528 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.607 -10.155 -10.913 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.751 -9.220 -10.708 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.039 -8.062 -10.441 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.627 -8.831 -8.284 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.988 -9.824 -8.764 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.165 -11.514 -9.604 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.066 -10.591 -8.599 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.391 -11.258 -7.056 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.531 -12.711 -8.533 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.444 -14.020 -7.350 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.273 -12.944 -5.542 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.989 -14.152 -5.665 1.00 0.00 H new ATOM 128 N PRO A 12 -6.181 -8.333 -12.538 1.00 0.00 N ATOM 129 CA PRO A 12 -6.639 -7.431 -13.599 1.00 0.00 C ATOM 130 C PRO A 12 -5.830 -6.139 -13.651 1.00 0.00 C ATOM 131 O PRO A 12 -5.675 -5.535 -14.713 1.00 0.00 O ATOM 132 CB PRO A 12 -8.091 -7.138 -13.214 1.00 0.00 C ATOM 133 CG PRO A 12 -8.140 -7.343 -11.739 1.00 0.00 C ATOM 134 CD PRO A 12 -7.157 -8.442 -11.441 1.00 0.00 C ATOM 0 HA PRO A 12 -6.528 -7.876 -14.588 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.374 -6.120 -13.482 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.780 -7.807 -13.730 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.875 -6.428 -11.209 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.144 -7.619 -11.416 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.685 -8.306 -10.468 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.639 -9.420 -11.428 1.00 0.00 H new ATOM 142 N TYR A 13 -5.317 -5.721 -12.499 1.00 0.00 N ATOM 143 CA TYR A 13 -4.526 -4.500 -12.413 1.00 0.00 C ATOM 144 C TYR A 13 -3.052 -4.820 -12.182 1.00 0.00 C ATOM 145 O TYR A 13 -2.684 -5.388 -11.155 1.00 0.00 O ATOM 146 CB TYR A 13 -5.048 -3.607 -11.286 1.00 0.00 C ATOM 147 CG TYR A 13 -6.557 -3.528 -11.226 1.00 0.00 C ATOM 148 CD1 TYR A 13 -7.285 -2.969 -12.269 1.00 0.00 C ATOM 149 CD2 TYR A 13 -7.254 -4.013 -10.126 1.00 0.00 C ATOM 150 CE1 TYR A 13 -8.663 -2.894 -12.217 1.00 0.00 C ATOM 151 CE2 TYR A 13 -8.632 -3.943 -10.067 1.00 0.00 C ATOM 152 CZ TYR A 13 -9.332 -3.383 -11.115 1.00 0.00 C ATOM 153 OH TYR A 13 -10.706 -3.311 -11.060 1.00 0.00 O ATOM 0 H TYR A 13 -5.435 -6.210 -11.612 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.620 -3.970 -13.361 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.674 -3.982 -10.333 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.645 -2.602 -11.413 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.765 -2.587 -13.135 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.709 -4.452 -9.303 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.214 -2.455 -13.035 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.159 -4.325 -9.205 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.021 -3.700 -10.217 1.00 0.00 H new ATOM 163 N GLU A 14 -2.215 -4.451 -13.146 1.00 0.00 N ATOM 164 CA GLU A 14 -0.781 -4.699 -13.048 1.00 0.00 C ATOM 165 C GLU A 14 0.011 -3.422 -13.315 1.00 0.00 C ATOM 166 O GLU A 14 -0.515 -2.454 -13.864 1.00 0.00 O ATOM 167 CB GLU A 14 -0.361 -5.789 -14.037 1.00 0.00 C ATOM 168 CG GLU A 14 -0.870 -7.172 -13.670 1.00 0.00 C ATOM 169 CD GLU A 14 -0.024 -8.282 -14.264 1.00 0.00 C ATOM 170 OE1 GLU A 14 1.197 -8.076 -14.426 1.00 0.00 O ATOM 171 OE2 GLU A 14 -0.584 -9.356 -14.567 1.00 0.00 O ATOM 0 H GLU A 14 -2.504 -3.980 -14.003 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.564 -5.035 -12.034 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.727 -5.528 -15.030 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.727 -5.815 -14.095 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.885 -7.273 -12.585 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.898 -7.280 -14.015 1.00 0.00 H new ATOM 178 N CYS A 15 1.280 -3.428 -12.920 1.00 0.00 N ATOM 179 CA CYS A 15 2.147 -2.272 -13.114 1.00 0.00 C ATOM 180 C CYS A 15 3.199 -2.553 -14.183 1.00 0.00 C ATOM 181 O CYS A 15 3.520 -3.709 -14.463 1.00 0.00 O ATOM 182 CB CYS A 15 2.830 -1.894 -11.799 1.00 0.00 C ATOM 183 SG CYS A 15 4.187 -0.693 -11.984 1.00 0.00 S ATOM 0 H CYS A 15 1.731 -4.221 -12.463 1.00 0.00 H new ATOM 0 HA CYS A 15 1.529 -1.439 -13.448 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.084 -1.481 -11.120 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.220 -2.798 -11.332 1.00 0.00 H new ATOM 188 N ILE A 16 3.730 -1.490 -14.777 1.00 0.00 N ATOM 189 CA ILE A 16 4.746 -1.623 -15.814 1.00 0.00 C ATOM 190 C ILE A 16 6.091 -1.086 -15.338 1.00 0.00 C ATOM 191 O ILE A 16 7.138 -1.669 -15.619 1.00 0.00 O ATOM 192 CB ILE A 16 4.337 -0.882 -17.101 1.00 0.00 C ATOM 193 CG1 ILE A 16 2.977 -1.382 -17.593 1.00 0.00 C ATOM 194 CG2 ILE A 16 5.396 -1.067 -18.178 1.00 0.00 C ATOM 195 CD1 ILE A 16 2.789 -2.875 -17.435 1.00 0.00 C ATOM 0 H ILE A 16 3.474 -0.527 -14.558 1.00 0.00 H new ATOM 0 HA ILE A 16 4.838 -2.687 -16.030 1.00 0.00 H new ATOM 0 HB ILE A 16 4.254 0.182 -16.879 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.189 -0.865 -17.046 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.861 -1.118 -18.644 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.093 -0.538 -19.081 1.00 0.00 H new ATOM 0 HG22 ILE A 16 6.347 -0.668 -17.826 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.508 -2.128 -18.400 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.803 -3.159 -17.804 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.555 -3.401 -18.005 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.873 -3.143 -16.382 1.00 0.00 H new ATOM 207 N GLU A 17 6.054 0.028 -14.613 1.00 0.00 N ATOM 208 CA GLU A 17 7.272 0.643 -14.096 1.00 0.00 C ATOM 209 C GLU A 17 8.190 -0.406 -13.476 1.00 0.00 C ATOM 210 O GLU A 17 9.333 -0.576 -13.900 1.00 0.00 O ATOM 211 CB GLU A 17 6.928 1.714 -13.059 1.00 0.00 C ATOM 212 CG GLU A 17 6.478 3.030 -13.670 1.00 0.00 C ATOM 213 CD GLU A 17 7.614 3.783 -14.336 1.00 0.00 C ATOM 214 OE1 GLU A 17 8.721 3.819 -13.759 1.00 0.00 O ATOM 215 OE2 GLU A 17 7.395 4.335 -15.435 1.00 0.00 O ATOM 0 H GLU A 17 5.195 0.523 -14.371 1.00 0.00 H new ATOM 0 HA GLU A 17 7.795 1.110 -14.930 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.140 1.337 -12.408 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.801 1.894 -12.432 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.696 2.837 -14.404 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.039 3.656 -12.893 1.00 0.00 H new ATOM 222 N CYS A 18 7.681 -1.107 -12.468 1.00 0.00 N ATOM 223 CA CYS A 18 8.453 -2.139 -11.787 1.00 0.00 C ATOM 224 C CYS A 18 7.963 -3.531 -12.175 1.00 0.00 C ATOM 225 O CYS A 18 8.759 -4.445 -12.383 1.00 0.00 O ATOM 226 CB CYS A 18 8.360 -1.958 -10.270 1.00 0.00 C ATOM 227 SG CYS A 18 6.672 -2.119 -9.605 1.00 0.00 S ATOM 0 H CYS A 18 6.737 -0.979 -12.105 1.00 0.00 H new ATOM 0 HA CYS A 18 9.494 -2.041 -12.095 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.001 -2.695 -9.787 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.750 -0.975 -10.007 1.00 0.00 H new ATOM 232 N GLY A 19 6.646 -3.683 -12.270 1.00 0.00 N ATOM 233 CA GLY A 19 6.071 -4.966 -12.633 1.00 0.00 C ATOM 234 C GLY A 19 5.468 -5.688 -11.444 1.00 0.00 C ATOM 235 O GLY A 19 6.091 -6.580 -10.868 1.00 0.00 O ATOM 0 H GLY A 19 5.967 -2.941 -12.102 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.302 -4.815 -13.391 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.842 -5.592 -13.082 1.00 0.00 H new ATOM 239 N LYS A 20 4.252 -5.301 -11.074 1.00 0.00 N ATOM 240 CA LYS A 20 3.563 -5.916 -9.946 1.00 0.00 C ATOM 241 C LYS A 20 2.066 -6.027 -10.217 1.00 0.00 C ATOM 242 O LYS A 20 1.505 -5.244 -10.983 1.00 0.00 O ATOM 243 CB LYS A 20 3.802 -5.104 -8.671 1.00 0.00 C ATOM 244 CG LYS A 20 3.665 -5.919 -7.396 1.00 0.00 C ATOM 245 CD LYS A 20 3.977 -5.085 -6.165 1.00 0.00 C ATOM 246 CE LYS A 20 3.774 -5.882 -4.886 1.00 0.00 C ATOM 247 NZ LYS A 20 4.859 -6.881 -4.676 1.00 0.00 N ATOM 0 H LYS A 20 3.723 -4.564 -11.539 1.00 0.00 H new ATOM 0 HA LYS A 20 3.965 -6.920 -9.811 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.801 -4.669 -8.709 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.095 -4.275 -8.640 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.651 -6.313 -7.322 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.338 -6.775 -7.436 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.007 -4.732 -6.215 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.337 -4.202 -6.150 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.738 -5.201 -4.036 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.812 -6.393 -4.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.684 -7.403 -3.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.877 -7.547 -5.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.774 -6.391 -4.612 1.00 0.00 H new ATOM 261 N ALA A 21 1.425 -7.003 -9.583 1.00 0.00 N ATOM 262 CA ALA A 21 -0.007 -7.213 -9.753 1.00 0.00 C ATOM 263 C ALA A 21 -0.766 -6.894 -8.469 1.00 0.00 C ATOM 264 O ALA A 21 -0.379 -7.328 -7.384 1.00 0.00 O ATOM 265 CB ALA A 21 -0.283 -8.644 -10.190 1.00 0.00 C ATOM 0 H ALA A 21 1.875 -7.661 -8.947 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.358 -6.534 -10.530 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.357 -8.786 -10.313 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.220 -8.838 -11.137 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.090 -9.334 -9.433 1.00 0.00 H new ATOM 271 N PHE A 22 -1.847 -6.133 -8.599 1.00 0.00 N ATOM 272 CA PHE A 22 -2.659 -5.755 -7.449 1.00 0.00 C ATOM 273 C PHE A 22 -4.094 -6.249 -7.609 1.00 0.00 C ATOM 274 O PHE A 22 -4.581 -6.425 -8.726 1.00 0.00 O ATOM 275 CB PHE A 22 -2.648 -4.236 -7.267 1.00 0.00 C ATOM 276 CG PHE A 22 -1.273 -3.666 -7.072 1.00 0.00 C ATOM 277 CD1 PHE A 22 -0.456 -3.405 -8.160 1.00 0.00 C ATOM 278 CD2 PHE A 22 -0.797 -3.389 -5.800 1.00 0.00 C ATOM 279 CE1 PHE A 22 0.811 -2.881 -7.984 1.00 0.00 C ATOM 280 CE2 PHE A 22 0.469 -2.865 -5.618 1.00 0.00 C ATOM 281 CZ PHE A 22 1.273 -2.609 -6.711 1.00 0.00 C ATOM 0 H PHE A 22 -2.181 -5.766 -9.490 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.229 -6.223 -6.564 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.105 -3.770 -8.140 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.266 -3.977 -6.407 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.813 -3.613 -9.158 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.422 -3.585 -4.942 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.439 -2.685 -8.841 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.829 -2.656 -4.622 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.261 -2.197 -6.571 1.00 0.00 H new ATOM 291 N LYS A 23 -4.766 -6.472 -6.485 1.00 0.00 N ATOM 292 CA LYS A 23 -6.145 -6.945 -6.498 1.00 0.00 C ATOM 293 C LYS A 23 -7.099 -5.831 -6.918 1.00 0.00 C ATOM 294 O LYS A 23 -7.978 -6.034 -7.756 1.00 0.00 O ATOM 295 CB LYS A 23 -6.538 -7.474 -5.117 1.00 0.00 C ATOM 296 CG LYS A 23 -6.162 -8.928 -4.893 1.00 0.00 C ATOM 297 CD LYS A 23 -4.690 -9.077 -4.550 1.00 0.00 C ATOM 298 CE LYS A 23 -4.454 -8.981 -3.050 1.00 0.00 C ATOM 299 NZ LYS A 23 -4.818 -10.244 -2.350 1.00 0.00 N ATOM 0 H LYS A 23 -4.377 -6.333 -5.552 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.218 -7.754 -7.224 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.059 -6.862 -4.353 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.614 -7.362 -4.987 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -6.768 -9.341 -4.087 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -6.388 -9.505 -5.790 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.326 -10.037 -4.916 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.116 -8.303 -5.060 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.406 -8.750 -2.861 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.040 -8.158 -2.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.037 -10.038 -1.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.650 -10.667 -2.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.021 -10.910 -2.398 1.00 0.00 H new ATOM 313 N THR A 24 -6.919 -4.652 -6.331 1.00 0.00 N ATOM 314 CA THR A 24 -7.762 -3.505 -6.644 1.00 0.00 C ATOM 315 C THR A 24 -6.953 -2.389 -7.293 1.00 0.00 C ATOM 316 O THR A 24 -5.876 -2.031 -6.817 1.00 0.00 O ATOM 317 CB THR A 24 -8.454 -2.956 -5.382 1.00 0.00 C ATOM 318 OG1 THR A 24 -7.476 -2.635 -4.387 1.00 0.00 O ATOM 319 CG2 THR A 24 -9.441 -3.968 -4.822 1.00 0.00 C ATOM 0 H THR A 24 -6.196 -4.466 -5.636 1.00 0.00 H new ATOM 0 HA THR A 24 -8.522 -3.853 -7.344 1.00 0.00 H new ATOM 0 HB THR A 24 -9.000 -2.054 -5.658 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.924 -2.285 -3.589 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.917 -3.558 -3.931 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.202 -4.188 -5.571 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.913 -4.885 -4.561 1.00 0.00 H new ATOM 327 N LYS A 25 -7.479 -1.840 -8.383 1.00 0.00 N ATOM 328 CA LYS A 25 -6.808 -0.761 -9.098 1.00 0.00 C ATOM 329 C LYS A 25 -6.416 0.363 -8.144 1.00 0.00 C ATOM 330 O LYS A 25 -5.327 0.927 -8.248 1.00 0.00 O ATOM 331 CB LYS A 25 -7.713 -0.213 -10.204 1.00 0.00 C ATOM 332 CG LYS A 25 -7.111 0.961 -10.956 1.00 0.00 C ATOM 333 CD LYS A 25 -6.008 0.512 -11.900 1.00 0.00 C ATOM 334 CE LYS A 25 -5.693 1.580 -12.937 1.00 0.00 C ATOM 335 NZ LYS A 25 -6.730 1.641 -14.003 1.00 0.00 N ATOM 0 H LYS A 25 -8.369 -2.125 -8.791 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.901 -1.166 -9.547 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.933 -1.013 -10.911 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.662 0.095 -9.766 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.891 1.470 -11.522 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.711 1.683 -10.245 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.109 0.282 -11.328 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -6.309 -0.407 -12.403 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.618 2.551 -12.447 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.722 1.374 -13.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.399 2.255 -14.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.905 0.685 -14.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.612 2.026 -13.608 1.00 0.00 H new ATOM 349 N SER A 26 -7.310 0.682 -7.213 1.00 0.00 N ATOM 350 CA SER A 26 -7.058 1.740 -6.242 1.00 0.00 C ATOM 351 C SER A 26 -5.656 1.615 -5.654 1.00 0.00 C ATOM 352 O SER A 26 -4.961 2.612 -5.460 1.00 0.00 O ATOM 353 CB SER A 26 -8.099 1.691 -5.122 1.00 0.00 C ATOM 354 OG SER A 26 -9.310 2.308 -5.524 1.00 0.00 O ATOM 0 H SER A 26 -8.215 0.223 -7.111 1.00 0.00 H new ATOM 0 HA SER A 26 -7.133 2.698 -6.757 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.290 0.655 -4.844 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.709 2.192 -4.236 1.00 0.00 H new ATOM 0 HG SER A 26 -9.959 2.262 -4.792 1.00 0.00 H new ATOM 360 N SER A 27 -5.246 0.382 -5.373 1.00 0.00 N ATOM 361 CA SER A 27 -3.929 0.125 -4.804 1.00 0.00 C ATOM 362 C SER A 27 -2.831 0.409 -5.825 1.00 0.00 C ATOM 363 O SER A 27 -1.787 0.972 -5.491 1.00 0.00 O ATOM 364 CB SER A 27 -3.831 -1.324 -4.324 1.00 0.00 C ATOM 365 OG SER A 27 -4.288 -1.451 -2.988 1.00 0.00 O ATOM 0 H SER A 27 -5.808 -0.455 -5.530 1.00 0.00 H new ATOM 0 HA SER A 27 -3.792 0.792 -3.953 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.422 -1.967 -4.976 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.798 -1.664 -4.392 1.00 0.00 H new ATOM 0 HG SER A 27 -4.217 -2.387 -2.705 1.00 0.00 H new ATOM 371 N LEU A 28 -3.074 0.017 -7.070 1.00 0.00 N ATOM 372 CA LEU A 28 -2.107 0.229 -8.142 1.00 0.00 C ATOM 373 C LEU A 28 -1.917 1.717 -8.417 1.00 0.00 C ATOM 374 O LEU A 28 -0.799 2.230 -8.365 1.00 0.00 O ATOM 375 CB LEU A 28 -2.565 -0.483 -9.416 1.00 0.00 C ATOM 376 CG LEU A 28 -1.780 -0.154 -10.687 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.501 -0.974 -10.752 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.636 -0.400 -11.921 1.00 0.00 C ATOM 0 H LEU A 28 -3.932 -0.450 -7.363 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.151 -0.187 -7.824 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.510 -1.558 -9.247 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.614 -0.240 -9.587 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.510 0.902 -10.661 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.044 -0.726 -11.663 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.120 -0.749 -9.885 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.749 -2.035 -10.755 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.062 -0.161 -12.816 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.937 -1.447 -11.952 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.523 0.231 -11.880 1.00 0.00 H new ATOM 390 N ILE A 29 -3.016 2.405 -8.708 1.00 0.00 N ATOM 391 CA ILE A 29 -2.971 3.835 -8.988 1.00 0.00 C ATOM 392 C ILE A 29 -2.078 4.562 -7.989 1.00 0.00 C ATOM 393 O ILE A 29 -1.230 5.370 -8.372 1.00 0.00 O ATOM 394 CB ILE A 29 -4.378 4.460 -8.953 1.00 0.00 C ATOM 395 CG1 ILE A 29 -5.258 3.850 -10.045 1.00 0.00 C ATOM 396 CG2 ILE A 29 -4.290 5.970 -9.118 1.00 0.00 C ATOM 397 CD1 ILE A 29 -6.740 4.021 -9.792 1.00 0.00 C ATOM 0 H ILE A 29 -3.949 1.995 -8.756 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.558 3.948 -9.990 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.831 4.245 -7.985 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.006 4.308 -11.002 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.032 2.787 -10.131 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.292 6.398 -9.091 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.694 6.390 -8.308 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.821 6.205 -10.073 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.303 3.565 -10.606 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.007 3.539 -8.851 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.979 5.083 -9.736 1.00 0.00 H new ATOM 409 N CYS A 30 -2.273 4.270 -6.708 1.00 0.00 N ATOM 410 CA CYS A 30 -1.484 4.896 -5.652 1.00 0.00 C ATOM 411 C CYS A 30 -0.021 4.474 -5.744 1.00 0.00 C ATOM 412 O CYS A 30 0.883 5.299 -5.614 1.00 0.00 O ATOM 413 CB CYS A 30 -2.048 4.528 -4.279 1.00 0.00 C ATOM 414 SG CYS A 30 -1.183 5.303 -2.894 1.00 0.00 S ATOM 0 H CYS A 30 -2.970 3.604 -6.375 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.541 5.977 -5.782 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.099 4.813 -4.242 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.007 3.445 -4.159 1.00 0.00 H new ATOM 0 HG CYS A 30 -1.734 4.933 -1.776 1.00 0.00 H new ATOM 420 N HIS A 31 0.204 3.183 -5.967 1.00 0.00 N ATOM 421 CA HIS A 31 1.558 2.651 -6.075 1.00 0.00 C ATOM 422 C HIS A 31 2.317 3.322 -7.216 1.00 0.00 C ATOM 423 O HIS A 31 3.494 3.655 -7.081 1.00 0.00 O ATOM 424 CB HIS A 31 1.518 1.138 -6.295 1.00 0.00 C ATOM 425 CG HIS A 31 2.724 0.604 -7.005 1.00 0.00 C ATOM 426 ND1 HIS A 31 3.916 0.336 -6.367 1.00 0.00 N ATOM 427 CD2 HIS A 31 2.915 0.285 -8.307 1.00 0.00 C ATOM 428 CE1 HIS A 31 4.790 -0.122 -7.245 1.00 0.00 C ATOM 429 NE2 HIS A 31 4.207 -0.163 -8.430 1.00 0.00 N ATOM 0 H HIS A 31 -0.533 2.486 -6.076 1.00 0.00 H new ATOM 0 HA HIS A 31 2.080 2.862 -5.141 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.425 0.641 -5.329 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.627 0.886 -6.870 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.095 0.470 -5.372 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.187 0.368 -9.101 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.808 -0.413 -7.031 1.00 0.00 H new ATOM 437 N ARG A 32 1.634 3.517 -8.340 1.00 0.00 N ATOM 438 CA ARG A 32 2.244 4.147 -9.505 1.00 0.00 C ATOM 439 C ARG A 32 2.924 5.458 -9.121 1.00 0.00 C ATOM 440 O ARG A 32 4.063 5.716 -9.510 1.00 0.00 O ATOM 441 CB ARG A 32 1.190 4.403 -10.583 1.00 0.00 C ATOM 442 CG ARG A 32 0.920 3.198 -11.469 1.00 0.00 C ATOM 443 CD ARG A 32 -0.370 3.365 -12.258 1.00 0.00 C ATOM 444 NE ARG A 32 -0.143 4.017 -13.546 1.00 0.00 N ATOM 445 CZ ARG A 32 -0.999 3.959 -14.559 1.00 0.00 C ATOM 446 NH1 ARG A 32 -2.133 3.283 -14.436 1.00 0.00 N ATOM 447 NH2 ARG A 32 -0.722 4.578 -15.700 1.00 0.00 N ATOM 0 H ARG A 32 0.659 3.248 -8.468 1.00 0.00 H new ATOM 0 HA ARG A 32 3.000 3.468 -9.900 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.259 4.707 -10.104 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.515 5.236 -11.206 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.753 3.057 -12.157 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.859 2.300 -10.855 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.824 2.388 -12.421 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.079 3.952 -11.674 1.00 0.00 H new ATOM 0 HE ARG A 32 0.720 4.545 -13.674 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.350 2.806 -13.561 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.789 3.240 -15.216 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.149 5.099 -15.799 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.380 4.533 -16.478 1.00 0.00 H new ATOM 461 N ARG A 33 2.217 6.283 -8.355 1.00 0.00 N ATOM 462 CA ARG A 33 2.751 7.568 -7.920 1.00 0.00 C ATOM 463 C ARG A 33 4.047 7.381 -7.137 1.00 0.00 C ATOM 464 O ARG A 33 5.005 8.133 -7.314 1.00 0.00 O ATOM 465 CB ARG A 33 1.724 8.306 -7.059 1.00 0.00 C ATOM 466 CG ARG A 33 0.283 7.970 -7.407 1.00 0.00 C ATOM 467 CD ARG A 33 -0.646 9.140 -7.124 1.00 0.00 C ATOM 468 NE ARG A 33 -0.522 10.192 -8.130 1.00 0.00 N ATOM 469 CZ ARG A 33 -1.361 11.218 -8.227 1.00 0.00 C ATOM 470 NH1 ARG A 33 -2.379 11.328 -7.385 1.00 0.00 N ATOM 471 NH2 ARG A 33 -1.182 12.135 -9.169 1.00 0.00 N ATOM 0 H ARG A 33 1.273 6.084 -8.023 1.00 0.00 H new ATOM 0 HA ARG A 33 2.966 8.163 -8.808 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.901 8.065 -6.011 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.875 9.380 -7.169 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.216 7.697 -8.460 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.038 7.102 -6.832 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.676 8.786 -7.095 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.422 9.551 -6.140 1.00 0.00 H new ATOM 0 HE ARG A 33 0.250 10.136 -8.794 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.520 10.624 -6.660 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.021 12.117 -7.462 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.400 12.053 -9.819 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.826 12.922 -9.243 1.00 0.00 H new ATOM 485 N SER A 34 4.068 6.374 -6.269 1.00 0.00 N ATOM 486 CA SER A 34 5.244 6.091 -5.455 1.00 0.00 C ATOM 487 C SER A 34 6.518 6.188 -6.290 1.00 0.00 C ATOM 488 O SER A 34 7.448 6.916 -5.942 1.00 0.00 O ATOM 489 CB SER A 34 5.135 4.698 -4.831 1.00 0.00 C ATOM 490 OG SER A 34 5.959 4.588 -3.683 1.00 0.00 O ATOM 0 H SER A 34 3.284 5.741 -6.112 1.00 0.00 H new ATOM 0 HA SER A 34 5.293 6.835 -4.660 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.099 4.498 -4.559 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.424 3.944 -5.563 1.00 0.00 H new ATOM 0 HG SER A 34 5.870 3.690 -3.302 1.00 0.00 H new ATOM 496 N HIS A 35 6.553 5.447 -7.393 1.00 0.00 N ATOM 497 CA HIS A 35 7.712 5.449 -8.278 1.00 0.00 C ATOM 498 C HIS A 35 8.286 6.856 -8.419 1.00 0.00 C ATOM 499 O HIS A 35 9.434 7.110 -8.054 1.00 0.00 O ATOM 500 CB HIS A 35 7.331 4.901 -9.654 1.00 0.00 C ATOM 501 CG HIS A 35 7.194 3.410 -9.688 1.00 0.00 C ATOM 502 ND1 HIS A 35 7.984 2.565 -8.937 1.00 0.00 N ATOM 503 CD2 HIS A 35 6.352 2.614 -10.387 1.00 0.00 C ATOM 504 CE1 HIS A 35 7.635 1.313 -9.174 1.00 0.00 C ATOM 505 NE2 HIS A 35 6.646 1.315 -10.050 1.00 0.00 N ATOM 0 H HIS A 35 5.793 4.838 -7.695 1.00 0.00 H new ATOM 0 HA HIS A 35 8.475 4.807 -7.838 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.389 5.351 -9.967 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.086 5.205 -10.379 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.722 2.861 -8.298 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.591 2.939 -11.081 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.082 0.437 -8.728 1.00 0.00 H new ATOM 513 N THR A 36 7.479 7.768 -8.953 1.00 0.00 N ATOM 514 CA THR A 36 7.906 9.148 -9.145 1.00 0.00 C ATOM 515 C THR A 36 7.998 9.885 -7.813 1.00 0.00 C ATOM 516 O THR A 36 7.222 9.626 -6.895 1.00 0.00 O ATOM 517 CB THR A 36 6.944 9.911 -10.075 1.00 0.00 C ATOM 518 OG1 THR A 36 7.439 11.232 -10.316 1.00 0.00 O ATOM 519 CG2 THR A 36 5.552 9.989 -9.466 1.00 0.00 C ATOM 0 H THR A 36 6.526 7.575 -9.260 1.00 0.00 H new ATOM 0 HA THR A 36 8.893 9.112 -9.607 1.00 0.00 H new ATOM 0 HB THR A 36 6.881 9.370 -11.019 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.822 11.709 -10.909 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.890 10.532 -10.140 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.166 8.982 -9.311 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.602 10.509 -8.509 1.00 0.00 H new ATOM 527 N GLY A 37 8.953 10.806 -7.716 1.00 0.00 N ATOM 528 CA GLY A 37 9.128 11.566 -6.493 1.00 0.00 C ATOM 529 C GLY A 37 10.583 11.881 -6.209 1.00 0.00 C ATOM 530 O GLY A 37 11.006 11.900 -5.054 1.00 0.00 O ATOM 0 H GLY A 37 9.608 11.039 -8.463 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.565 12.497 -6.564 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.711 11.004 -5.657 1.00 0.00 H new ATOM 534 N GLU A 38 11.351 12.126 -7.266 1.00 0.00 N ATOM 535 CA GLU A 38 12.769 12.438 -7.124 1.00 0.00 C ATOM 536 C GLU A 38 13.227 13.397 -8.219 1.00 0.00 C ATOM 537 O GLU A 38 12.913 13.212 -9.395 1.00 0.00 O ATOM 538 CB GLU A 38 13.603 11.156 -7.172 1.00 0.00 C ATOM 539 CG GLU A 38 13.376 10.238 -5.983 1.00 0.00 C ATOM 540 CD GLU A 38 12.166 9.342 -6.161 1.00 0.00 C ATOM 541 OE1 GLU A 38 11.785 9.084 -7.322 1.00 0.00 O ATOM 542 OE2 GLU A 38 11.599 8.899 -5.140 1.00 0.00 O ATOM 0 H GLU A 38 11.016 12.115 -8.229 1.00 0.00 H new ATOM 0 HA GLU A 38 12.914 12.921 -6.158 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.369 10.614 -8.088 1.00 0.00 H new ATOM 0 HB3 GLU A 38 14.659 11.421 -7.219 1.00 0.00 H new ATOM 0 HG2 GLU A 38 14.261 9.621 -5.831 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.249 10.840 -5.083 1.00 0.00 H new ATOM 549 N LYS A 39 13.971 14.425 -7.823 1.00 0.00 N ATOM 550 CA LYS A 39 14.474 15.414 -8.768 1.00 0.00 C ATOM 551 C LYS A 39 15.404 14.767 -9.790 1.00 0.00 C ATOM 552 O LYS A 39 16.164 13.849 -9.480 1.00 0.00 O ATOM 553 CB LYS A 39 15.213 16.530 -8.025 1.00 0.00 C ATOM 554 CG LYS A 39 16.368 16.033 -7.173 1.00 0.00 C ATOM 555 CD LYS A 39 16.947 17.145 -6.315 1.00 0.00 C ATOM 556 CE LYS A 39 16.133 17.352 -5.047 1.00 0.00 C ATOM 557 NZ LYS A 39 16.381 16.276 -4.048 1.00 0.00 N ATOM 0 H LYS A 39 14.239 14.594 -6.853 1.00 0.00 H new ATOM 0 HA LYS A 39 13.622 15.840 -9.297 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.592 17.249 -8.751 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.506 17.062 -7.389 1.00 0.00 H new ATOM 0 HG2 LYS A 39 16.026 15.219 -6.533 1.00 0.00 H new ATOM 0 HG3 LYS A 39 17.147 15.626 -7.817 1.00 0.00 H new ATOM 0 HD2 LYS A 39 17.977 16.904 -6.052 1.00 0.00 H new ATOM 0 HD3 LYS A 39 16.972 18.072 -6.888 1.00 0.00 H new ATOM 0 HE2 LYS A 39 16.382 18.319 -4.609 1.00 0.00 H new ATOM 0 HE3 LYS A 39 15.072 17.379 -5.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 15.960 16.545 -3.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 15.951 15.389 -4.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 17.405 16.142 -3.930 1.00 0.00 H new ATOM 571 N PRO A 40 15.347 15.257 -11.037 1.00 0.00 N ATOM 572 CA PRO A 40 16.179 14.742 -12.129 1.00 0.00 C ATOM 573 C PRO A 40 17.651 15.097 -11.953 1.00 0.00 C ATOM 574 O PRO A 40 17.991 16.241 -11.650 1.00 0.00 O ATOM 575 CB PRO A 40 15.606 15.434 -13.368 1.00 0.00 C ATOM 576 CG PRO A 40 14.983 16.684 -12.850 1.00 0.00 C ATOM 577 CD PRO A 40 14.465 16.351 -11.478 1.00 0.00 C ATOM 0 HA PRO A 40 16.154 13.654 -12.182 1.00 0.00 H new ATOM 0 HB2 PRO A 40 16.387 15.653 -14.096 1.00 0.00 H new ATOM 0 HB3 PRO A 40 14.871 14.804 -13.869 1.00 0.00 H new ATOM 0 HG2 PRO A 40 15.711 17.494 -12.806 1.00 0.00 H new ATOM 0 HG3 PRO A 40 14.175 17.017 -13.502 1.00 0.00 H new ATOM 0 HD2 PRO A 40 14.522 17.209 -10.808 1.00 0.00 H new ATOM 0 HD3 PRO A 40 13.421 16.039 -11.507 1.00 0.00 H new ATOM 585 N SER A 41 18.520 14.111 -12.145 1.00 0.00 N ATOM 586 CA SER A 41 19.957 14.319 -12.004 1.00 0.00 C ATOM 587 C SER A 41 20.380 15.636 -12.648 1.00 0.00 C ATOM 588 O SER A 41 19.686 16.169 -13.512 1.00 0.00 O ATOM 589 CB SER A 41 20.726 13.158 -12.637 1.00 0.00 C ATOM 590 OG SER A 41 20.436 13.047 -14.019 1.00 0.00 O ATOM 0 H SER A 41 18.255 13.159 -12.399 1.00 0.00 H new ATOM 0 HA SER A 41 20.191 14.363 -10.940 1.00 0.00 H new ATOM 0 HB2 SER A 41 21.797 13.308 -12.498 1.00 0.00 H new ATOM 0 HB3 SER A 41 20.466 12.228 -12.132 1.00 0.00 H new ATOM 0 HG SER A 41 20.941 12.299 -14.400 1.00 0.00 H new ATOM 596 N GLY A 42 21.527 16.155 -12.218 1.00 0.00 N ATOM 597 CA GLY A 42 22.024 17.405 -12.762 1.00 0.00 C ATOM 598 C GLY A 42 22.383 18.406 -11.682 1.00 0.00 C ATOM 599 O GLY A 42 22.631 18.047 -10.531 1.00 0.00 O ATOM 0 H GLY A 42 22.120 15.732 -11.504 1.00 0.00 H new ATOM 0 HA2 GLY A 42 22.903 17.207 -13.376 1.00 0.00 H new ATOM 0 HA3 GLY A 42 21.269 17.838 -13.418 1.00 0.00 H new ATOM 603 N PRO A 43 22.415 19.695 -12.051 1.00 0.00 N ATOM 604 CA PRO A 43 22.746 20.777 -11.119 1.00 0.00 C ATOM 605 C PRO A 43 21.654 21.001 -10.078 1.00 0.00 C ATOM 606 O PRO A 43 20.654 21.667 -10.347 1.00 0.00 O ATOM 607 CB PRO A 43 22.876 22.001 -12.029 1.00 0.00 C ATOM 608 CG PRO A 43 22.032 21.684 -13.214 1.00 0.00 C ATOM 609 CD PRO A 43 22.130 20.196 -13.406 1.00 0.00 C ATOM 0 HA PRO A 43 23.646 20.558 -10.544 1.00 0.00 H new ATOM 0 HB2 PRO A 43 22.531 22.905 -11.528 1.00 0.00 H new ATOM 0 HB3 PRO A 43 23.913 22.172 -12.316 1.00 0.00 H new ATOM 0 HG2 PRO A 43 20.999 21.989 -13.050 1.00 0.00 H new ATOM 0 HG3 PRO A 43 22.385 22.216 -14.098 1.00 0.00 H new ATOM 0 HD2 PRO A 43 21.203 19.780 -13.802 1.00 0.00 H new ATOM 0 HD3 PRO A 43 22.922 19.933 -14.107 1.00 0.00 H new ATOM 617 N SER A 44 21.852 20.440 -8.889 1.00 0.00 N ATOM 618 CA SER A 44 20.882 20.576 -7.809 1.00 0.00 C ATOM 619 C SER A 44 21.112 21.869 -7.032 1.00 0.00 C ATOM 620 O SER A 44 22.249 22.230 -6.728 1.00 0.00 O ATOM 621 CB SER A 44 20.969 19.377 -6.863 1.00 0.00 C ATOM 622 OG SER A 44 22.235 19.319 -6.228 1.00 0.00 O ATOM 0 H SER A 44 22.675 19.887 -8.650 1.00 0.00 H new ATOM 0 HA SER A 44 19.886 20.610 -8.250 1.00 0.00 H new ATOM 0 HB2 SER A 44 20.184 19.446 -6.110 1.00 0.00 H new ATOM 0 HB3 SER A 44 20.796 18.457 -7.421 1.00 0.00 H new ATOM 0 HG SER A 44 22.265 18.545 -5.627 1.00 0.00 H new ATOM 628 N SER A 45 20.023 22.562 -6.714 1.00 0.00 N ATOM 629 CA SER A 45 20.105 23.816 -5.975 1.00 0.00 C ATOM 630 C SER A 45 18.718 24.283 -5.543 1.00 0.00 C ATOM 631 O SER A 45 17.731 24.066 -6.244 1.00 0.00 O ATOM 632 CB SER A 45 20.774 24.894 -6.831 1.00 0.00 C ATOM 633 OG SER A 45 19.898 25.356 -7.845 1.00 0.00 O ATOM 0 H SER A 45 19.074 22.276 -6.957 1.00 0.00 H new ATOM 0 HA SER A 45 20.707 23.645 -5.082 1.00 0.00 H new ATOM 0 HB2 SER A 45 21.076 25.729 -6.199 1.00 0.00 H new ATOM 0 HB3 SER A 45 21.680 24.493 -7.284 1.00 0.00 H new ATOM 0 HG SER A 45 20.348 26.045 -8.377 1.00 0.00 H new ATOM 639 N GLY A 46 18.652 24.926 -4.380 1.00 0.00 N ATOM 640 CA GLY A 46 17.383 25.413 -3.873 1.00 0.00 C ATOM 641 C GLY A 46 17.238 25.206 -2.378 1.00 0.00 C ATOM 642 O GLY A 46 16.417 25.879 -1.757 1.00 0.00 O ATOM 0 H GLY A 46 19.455 25.118 -3.781 1.00 0.00 H new ATOM 0 HA2 GLY A 46 17.288 26.475 -4.101 1.00 0.00 H new ATOM 0 HA3 GLY A 46 16.569 24.902 -4.388 1.00 0.00 H new TER 646 GLY A 46 HETATM 647 ZN ZN A 201 5.392 -0.349 -10.056 1.00 0.00 ZN