USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 310 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 Set 1.1: A 24 HIS : no HD1:sc= -0.0156 X(o=-0.03,f=-0.036) USER MOD Set 1.2: A 26 GLN : amide:sc= -0.0148 X(o=-0.03,f=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 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 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= -0.0153 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0.0636 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 153:sc= -0.748 (180deg=-1.97!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 26:sc= 0.121 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -19.947 -23.164 3.505 1.00 0.00 N ATOM 2 CA GLY A 1 -18.782 -22.764 4.273 1.00 0.00 C ATOM 3 C GLY A 1 -18.752 -21.274 4.550 1.00 0.00 C ATOM 4 O GLY A 1 -19.330 -20.807 5.531 1.00 0.00 O ATOM 0 H1 GLY A 1 -19.920 -24.191 3.343 1.00 0.00 H new ATOM 0 H2 GLY A 1 -20.810 -22.919 4.031 1.00 0.00 H new ATOM 0 H3 GLY A 1 -19.947 -22.669 2.590 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -18.771 -23.306 5.219 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.879 -23.048 3.732 1.00 0.00 H new ATOM 8 N SER A 2 -18.077 -20.526 3.684 1.00 0.00 N ATOM 9 CA SER A 2 -17.969 -19.081 3.843 1.00 0.00 C ATOM 10 C SER A 2 -18.708 -18.355 2.723 1.00 0.00 C ATOM 11 O SER A 2 -18.637 -18.750 1.559 1.00 0.00 O ATOM 12 CB SER A 2 -16.500 -18.656 3.858 1.00 0.00 C ATOM 13 OG SER A 2 -16.377 -17.244 3.861 1.00 0.00 O ATOM 0 H SER A 2 -17.596 -20.897 2.864 1.00 0.00 H new ATOM 0 HA SER A 2 -18.428 -18.810 4.794 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.008 -19.069 4.739 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.991 -19.067 2.986 1.00 0.00 H new ATOM 0 HG SER A 2 -15.428 -16.998 3.872 1.00 0.00 H new ATOM 19 N SER A 3 -19.418 -17.291 3.084 1.00 0.00 N ATOM 20 CA SER A 3 -20.175 -16.510 2.111 1.00 0.00 C ATOM 21 C SER A 3 -19.374 -15.297 1.648 1.00 0.00 C ATOM 22 O SER A 3 -18.448 -14.854 2.326 1.00 0.00 O ATOM 23 CB SER A 3 -21.506 -16.058 2.713 1.00 0.00 C ATOM 24 OG SER A 3 -22.391 -15.598 1.707 1.00 0.00 O ATOM 0 H SER A 3 -19.485 -16.950 4.043 1.00 0.00 H new ATOM 0 HA SER A 3 -20.373 -17.144 1.247 1.00 0.00 H new ATOM 0 HB2 SER A 3 -21.964 -16.886 3.254 1.00 0.00 H new ATOM 0 HB3 SER A 3 -21.330 -15.263 3.438 1.00 0.00 H new ATOM 0 HG SER A 3 -23.235 -15.317 2.118 1.00 0.00 H new ATOM 30 N GLY A 4 -19.740 -14.763 0.487 1.00 0.00 N ATOM 31 CA GLY A 4 -19.047 -13.606 -0.049 1.00 0.00 C ATOM 32 C GLY A 4 -18.787 -12.547 1.005 1.00 0.00 C ATOM 33 O GLY A 4 -17.676 -12.438 1.524 1.00 0.00 O ATOM 0 H GLY A 4 -20.504 -15.111 -0.092 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -18.099 -13.923 -0.483 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -19.638 -13.174 -0.856 1.00 0.00 H new ATOM 37 N SER A 5 -19.813 -11.763 1.320 1.00 0.00 N ATOM 38 CA SER A 5 -19.688 -10.704 2.315 1.00 0.00 C ATOM 39 C SER A 5 -20.831 -10.769 3.323 1.00 0.00 C ATOM 40 O SER A 5 -21.957 -11.130 2.980 1.00 0.00 O ATOM 41 CB SER A 5 -19.672 -9.335 1.633 1.00 0.00 C ATOM 42 OG SER A 5 -20.962 -8.984 1.162 1.00 0.00 O ATOM 0 H SER A 5 -20.740 -11.841 0.901 1.00 0.00 H new ATOM 0 HA SER A 5 -18.748 -10.848 2.848 1.00 0.00 H new ATOM 0 HB2 SER A 5 -19.320 -8.580 2.335 1.00 0.00 H new ATOM 0 HB3 SER A 5 -18.969 -9.348 0.800 1.00 0.00 H new ATOM 0 HG SER A 5 -20.925 -8.104 0.732 1.00 0.00 H new ATOM 48 N SER A 6 -20.532 -10.417 4.570 1.00 0.00 N ATOM 49 CA SER A 6 -21.533 -10.439 5.631 1.00 0.00 C ATOM 50 C SER A 6 -21.973 -9.023 5.991 1.00 0.00 C ATOM 51 O SER A 6 -23.161 -8.705 5.964 1.00 0.00 O ATOM 52 CB SER A 6 -20.977 -11.143 6.870 1.00 0.00 C ATOM 53 OG SER A 6 -21.929 -11.154 7.920 1.00 0.00 O ATOM 0 H SER A 6 -19.606 -10.113 4.870 1.00 0.00 H new ATOM 0 HA SER A 6 -22.401 -10.989 5.268 1.00 0.00 H new ATOM 0 HB2 SER A 6 -20.698 -12.166 6.617 1.00 0.00 H new ATOM 0 HB3 SER A 6 -20.070 -10.639 7.203 1.00 0.00 H new ATOM 0 HG SER A 6 -21.550 -11.611 8.700 1.00 0.00 H new ATOM 59 N GLY A 7 -21.005 -8.176 6.328 1.00 0.00 N ATOM 60 CA GLY A 7 -21.312 -6.804 6.689 1.00 0.00 C ATOM 61 C GLY A 7 -20.112 -5.887 6.555 1.00 0.00 C ATOM 62 O GLY A 7 -18.982 -6.350 6.398 1.00 0.00 O ATOM 0 H GLY A 7 -20.014 -8.415 6.357 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -22.119 -6.437 6.055 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -21.675 -6.774 7.716 1.00 0.00 H new ATOM 66 N THR A 8 -20.358 -4.582 6.615 1.00 0.00 N ATOM 67 CA THR A 8 -19.289 -3.598 6.496 1.00 0.00 C ATOM 68 C THR A 8 -18.026 -4.069 7.206 1.00 0.00 C ATOM 69 O THR A 8 -18.041 -4.340 8.406 1.00 0.00 O ATOM 70 CB THR A 8 -19.714 -2.236 7.077 1.00 0.00 C ATOM 71 OG1 THR A 8 -18.631 -1.303 6.980 1.00 0.00 O ATOM 72 CG2 THR A 8 -20.140 -2.376 8.530 1.00 0.00 C ATOM 0 H THR A 8 -21.287 -4.182 6.745 1.00 0.00 H new ATOM 0 HA THR A 8 -19.082 -3.483 5.432 1.00 0.00 H new ATOM 0 HB THR A 8 -20.563 -1.869 6.500 1.00 0.00 H new ATOM 0 HG1 THR A 8 -18.909 -0.439 7.350 1.00 0.00 H new ATOM 0 HG21 THR A 8 -20.436 -1.401 8.918 1.00 0.00 H new ATOM 0 HG22 THR A 8 -20.983 -3.064 8.597 1.00 0.00 H new ATOM 0 HG23 THR A 8 -19.308 -2.763 9.118 1.00 0.00 H new ATOM 80 N GLY A 9 -16.931 -4.164 6.457 1.00 0.00 N ATOM 81 CA GLY A 9 -15.674 -4.603 7.033 1.00 0.00 C ATOM 82 C GLY A 9 -14.617 -4.874 5.981 1.00 0.00 C ATOM 83 O GLY A 9 -13.468 -4.460 6.126 1.00 0.00 O ATOM 0 H GLY A 9 -16.893 -3.945 5.462 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -15.309 -3.842 7.723 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -15.842 -5.508 7.616 1.00 0.00 H new ATOM 87 N GLU A 10 -15.007 -5.573 4.919 1.00 0.00 N ATOM 88 CA GLU A 10 -14.083 -5.901 3.840 1.00 0.00 C ATOM 89 C GLU A 10 -13.321 -4.661 3.380 1.00 0.00 C ATOM 90 O GLU A 10 -13.782 -3.534 3.558 1.00 0.00 O ATOM 91 CB GLU A 10 -14.839 -6.515 2.660 1.00 0.00 C ATOM 92 CG GLU A 10 -13.938 -7.216 1.658 1.00 0.00 C ATOM 93 CD GLU A 10 -14.630 -8.370 0.958 1.00 0.00 C ATOM 94 OE1 GLU A 10 -15.827 -8.234 0.632 1.00 0.00 O ATOM 95 OE2 GLU A 10 -13.972 -9.408 0.736 1.00 0.00 O ATOM 0 H GLU A 10 -15.956 -5.922 4.783 1.00 0.00 H new ATOM 0 HA GLU A 10 -13.365 -6.628 4.220 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -15.570 -7.229 3.040 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -15.396 -5.730 2.148 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -13.599 -6.495 0.914 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -13.050 -7.587 2.171 1.00 0.00 H new ATOM 102 N LYS A 11 -12.151 -4.879 2.789 1.00 0.00 N ATOM 103 CA LYS A 11 -11.324 -3.781 2.302 1.00 0.00 C ATOM 104 C LYS A 11 -10.792 -4.079 0.904 1.00 0.00 C ATOM 105 O LYS A 11 -9.695 -4.610 0.731 1.00 0.00 O ATOM 106 CB LYS A 11 -10.157 -3.531 3.260 1.00 0.00 C ATOM 107 CG LYS A 11 -10.571 -2.872 4.564 1.00 0.00 C ATOM 108 CD LYS A 11 -9.451 -2.912 5.590 1.00 0.00 C ATOM 109 CE LYS A 11 -9.342 -4.282 6.243 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.126 -4.396 7.094 1.00 0.00 N ATOM 0 H LYS A 11 -11.754 -5.806 2.636 1.00 0.00 H new ATOM 0 HA LYS A 11 -11.944 -2.886 2.253 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.670 -4.481 3.481 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.418 -2.902 2.763 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.856 -1.837 4.375 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.450 -3.376 4.964 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.506 -2.661 5.108 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.630 -2.156 6.355 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.228 -4.466 6.850 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.318 -5.051 5.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.088 -5.344 7.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.278 -4.245 6.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.160 -3.679 7.846 1.00 0.00 H new ATOM 124 N PRO A 12 -11.586 -3.728 -0.119 1.00 0.00 N ATOM 125 CA PRO A 12 -11.215 -3.947 -1.520 1.00 0.00 C ATOM 126 C PRO A 12 -10.074 -3.039 -1.966 1.00 0.00 C ATOM 127 O PRO A 12 -9.551 -3.180 -3.072 1.00 0.00 O ATOM 128 CB PRO A 12 -12.498 -3.609 -2.284 1.00 0.00 C ATOM 129 CG PRO A 12 -13.233 -2.669 -1.392 1.00 0.00 C ATOM 130 CD PRO A 12 -12.907 -3.091 0.014 1.00 0.00 C ATOM 0 HA PRO A 12 -10.855 -4.961 -1.693 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.276 -3.149 -3.247 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.086 -4.504 -2.486 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -12.925 -1.639 -1.572 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.307 -2.717 -1.575 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.876 -2.238 0.692 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.650 -3.785 0.408 1.00 0.00 H new ATOM 138 N TYR A 13 -9.693 -2.107 -1.099 1.00 0.00 N ATOM 139 CA TYR A 13 -8.615 -1.174 -1.405 1.00 0.00 C ATOM 140 C TYR A 13 -7.384 -1.465 -0.553 1.00 0.00 C ATOM 141 O TYR A 13 -7.475 -1.584 0.668 1.00 0.00 O ATOM 142 CB TYR A 13 -9.078 0.266 -1.176 1.00 0.00 C ATOM 143 CG TYR A 13 -10.475 0.541 -1.687 1.00 0.00 C ATOM 144 CD1 TYR A 13 -10.813 0.292 -3.011 1.00 0.00 C ATOM 145 CD2 TYR A 13 -11.455 1.050 -0.844 1.00 0.00 C ATOM 146 CE1 TYR A 13 -12.088 0.543 -3.481 1.00 0.00 C ATOM 147 CE2 TYR A 13 -12.733 1.302 -1.306 1.00 0.00 C ATOM 148 CZ TYR A 13 -13.044 1.048 -2.625 1.00 0.00 C ATOM 149 OH TYR A 13 -14.315 1.298 -3.090 1.00 0.00 O ATOM 0 H TYR A 13 -10.115 -1.978 -0.179 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.347 -1.300 -2.454 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.041 0.486 -0.109 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.381 0.945 -1.666 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.067 -0.104 -3.684 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.214 1.252 0.189 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -12.335 0.345 -4.514 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.484 1.696 -0.637 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.867 1.650 -2.361 1.00 0.00 H new ATOM 159 N GLU A 14 -6.233 -1.580 -1.208 1.00 0.00 N ATOM 160 CA GLU A 14 -4.982 -1.858 -0.510 1.00 0.00 C ATOM 161 C GLU A 14 -3.796 -1.258 -1.260 1.00 0.00 C ATOM 162 O GLU A 14 -3.484 -1.667 -2.379 1.00 0.00 O ATOM 163 CB GLU A 14 -4.788 -3.367 -0.348 1.00 0.00 C ATOM 164 CG GLU A 14 -3.533 -3.739 0.424 1.00 0.00 C ATOM 165 CD GLU A 14 -3.173 -5.205 0.280 1.00 0.00 C ATOM 166 OE1 GLU A 14 -4.032 -6.059 0.585 1.00 0.00 O ATOM 167 OE2 GLU A 14 -2.033 -5.498 -0.137 1.00 0.00 O ATOM 0 H GLU A 14 -6.140 -1.485 -2.219 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.035 -1.398 0.477 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.656 -3.784 0.163 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.748 -3.828 -1.335 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.701 -3.128 0.074 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.677 -3.506 1.479 1.00 0.00 H new ATOM 174 N CYS A 15 -3.139 -0.287 -0.636 1.00 0.00 N ATOM 175 CA CYS A 15 -1.988 0.370 -1.243 1.00 0.00 C ATOM 176 C CYS A 15 -0.928 -0.651 -1.646 1.00 0.00 C ATOM 177 O CYS A 15 -0.835 -1.729 -1.059 1.00 0.00 O ATOM 178 CB CYS A 15 -1.386 1.390 -0.274 1.00 0.00 C ATOM 179 SG CYS A 15 -0.591 2.812 -1.089 1.00 0.00 S ATOM 0 H CYS A 15 -3.384 0.063 0.290 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.329 0.887 -2.140 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.173 1.756 0.386 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.651 0.888 0.355 1.00 0.00 H new ATOM 184 N SER A 16 -0.131 -0.303 -2.651 1.00 0.00 N ATOM 185 CA SER A 16 0.920 -1.190 -3.136 1.00 0.00 C ATOM 186 C SER A 16 2.298 -0.576 -2.907 1.00 0.00 C ATOM 187 O SER A 16 3.213 -1.239 -2.419 1.00 0.00 O ATOM 188 CB SER A 16 0.722 -1.486 -4.624 1.00 0.00 C ATOM 189 OG SER A 16 0.713 -0.290 -5.384 1.00 0.00 O ATOM 0 H SER A 16 -0.193 0.587 -3.145 1.00 0.00 H new ATOM 0 HA SER A 16 0.860 -2.123 -2.576 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.520 -2.139 -4.977 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.216 -2.021 -4.770 1.00 0.00 H new ATOM 0 HG SER A 16 0.587 -0.506 -6.332 1.00 0.00 H new ATOM 195 N VAL A 17 2.438 0.697 -3.263 1.00 0.00 N ATOM 196 CA VAL A 17 3.703 1.403 -3.097 1.00 0.00 C ATOM 197 C VAL A 17 4.315 1.118 -1.730 1.00 0.00 C ATOM 198 O VAL A 17 5.525 0.925 -1.608 1.00 0.00 O ATOM 199 CB VAL A 17 3.522 2.924 -3.259 1.00 0.00 C ATOM 200 CG1 VAL A 17 3.347 3.288 -4.726 1.00 0.00 C ATOM 201 CG2 VAL A 17 2.339 3.410 -2.436 1.00 0.00 C ATOM 0 H VAL A 17 1.691 1.261 -3.668 1.00 0.00 H new ATOM 0 HA VAL A 17 4.374 1.039 -3.876 1.00 0.00 H new ATOM 0 HB VAL A 17 4.420 3.420 -2.891 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.220 4.366 -4.821 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.228 2.975 -5.286 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.467 2.783 -5.124 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.226 4.487 -2.562 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.432 2.908 -2.771 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.511 3.184 -1.384 1.00 0.00 H new ATOM 211 N CYS A 18 3.472 1.092 -0.704 1.00 0.00 N ATOM 212 CA CYS A 18 3.929 0.830 0.656 1.00 0.00 C ATOM 213 C CYS A 18 3.317 -0.459 1.197 1.00 0.00 C ATOM 214 O CYS A 18 3.962 -1.203 1.934 1.00 0.00 O ATOM 215 CB CYS A 18 3.569 2.002 1.571 1.00 0.00 C ATOM 216 SG CYS A 18 1.791 2.136 1.944 1.00 0.00 S ATOM 0 H CYS A 18 2.468 1.249 -0.788 1.00 0.00 H new ATOM 0 HA CYS A 18 5.013 0.715 0.633 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.119 1.901 2.507 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.902 2.929 1.104 1.00 0.00 H new ATOM 221 N GLY A 19 2.066 -0.716 0.824 1.00 0.00 N ATOM 222 CA GLY A 19 1.388 -1.915 1.280 1.00 0.00 C ATOM 223 C GLY A 19 0.497 -1.656 2.479 1.00 0.00 C ATOM 224 O GLY A 19 0.822 -2.046 3.600 1.00 0.00 O ATOM 0 H GLY A 19 1.511 -0.115 0.215 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.788 -2.321 0.466 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.129 -2.672 1.538 1.00 0.00 H new ATOM 228 N LYS A 20 -0.631 -0.993 2.244 1.00 0.00 N ATOM 229 CA LYS A 20 -1.573 -0.681 3.313 1.00 0.00 C ATOM 230 C LYS A 20 -2.998 -1.037 2.902 1.00 0.00 C ATOM 231 O LYS A 20 -3.255 -1.378 1.748 1.00 0.00 O ATOM 232 CB LYS A 20 -1.490 0.803 3.676 1.00 0.00 C ATOM 233 CG LYS A 20 -1.889 1.101 5.111 1.00 0.00 C ATOM 234 CD LYS A 20 -1.318 2.427 5.584 1.00 0.00 C ATOM 235 CE LYS A 20 -1.890 2.831 6.934 1.00 0.00 C ATOM 236 NZ LYS A 20 -1.120 2.237 8.062 1.00 0.00 N ATOM 0 H LYS A 20 -0.915 -0.661 1.322 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.306 -1.277 4.186 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.471 1.152 3.511 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.134 1.370 3.003 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.976 1.123 5.190 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.538 0.300 5.761 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.233 2.352 5.655 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.537 3.201 4.849 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.882 3.917 7.021 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.931 2.513 6.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.541 2.536 8.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.148 1.200 7.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.133 2.560 8.017 1.00 0.00 H new ATOM 250 N ALA A 21 -3.921 -0.953 3.855 1.00 0.00 N ATOM 251 CA ALA A 21 -5.321 -1.262 3.591 1.00 0.00 C ATOM 252 C ALA A 21 -6.235 -0.161 4.116 1.00 0.00 C ATOM 253 O ALA A 21 -5.957 0.452 5.147 1.00 0.00 O ATOM 254 CB ALA A 21 -5.692 -2.600 4.214 1.00 0.00 C ATOM 0 H ALA A 21 -3.724 -0.674 4.816 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.456 -1.326 2.511 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.740 -2.819 4.009 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.068 -3.385 3.788 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.534 -2.556 5.292 1.00 0.00 H new ATOM 260 N PHE A 22 -7.327 0.087 3.400 1.00 0.00 N ATOM 261 CA PHE A 22 -8.282 1.117 3.793 1.00 0.00 C ATOM 262 C PHE A 22 -9.711 0.678 3.490 1.00 0.00 C ATOM 263 O PHE A 22 -9.933 -0.335 2.826 1.00 0.00 O ATOM 264 CB PHE A 22 -7.975 2.430 3.069 1.00 0.00 C ATOM 265 CG PHE A 22 -6.549 2.877 3.218 1.00 0.00 C ATOM 266 CD1 PHE A 22 -5.558 2.360 2.400 1.00 0.00 C ATOM 267 CD2 PHE A 22 -6.200 3.815 4.177 1.00 0.00 C ATOM 268 CE1 PHE A 22 -4.244 2.770 2.534 1.00 0.00 C ATOM 269 CE2 PHE A 22 -4.888 4.229 4.316 1.00 0.00 C ATOM 270 CZ PHE A 22 -3.909 3.705 3.494 1.00 0.00 C ATOM 0 H PHE A 22 -7.573 -0.411 2.545 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.189 1.272 4.868 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.202 2.313 2.009 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.634 3.209 3.452 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.814 1.628 1.649 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.961 4.227 4.823 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.481 2.360 1.889 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.629 4.961 5.066 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.883 4.026 3.602 1.00 0.00 H new ATOM 280 N SER A 23 -10.677 1.447 3.981 1.00 0.00 N ATOM 281 CA SER A 23 -12.086 1.136 3.767 1.00 0.00 C ATOM 282 C SER A 23 -12.613 1.838 2.520 1.00 0.00 C ATOM 283 O SER A 23 -13.236 1.215 1.659 1.00 0.00 O ATOM 284 CB SER A 23 -12.912 1.549 4.987 1.00 0.00 C ATOM 285 OG SER A 23 -12.317 2.646 5.659 1.00 0.00 O ATOM 0 H SER A 23 -10.510 2.290 4.530 1.00 0.00 H new ATOM 0 HA SER A 23 -12.178 0.059 3.623 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.921 1.815 4.673 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.003 0.705 5.671 1.00 0.00 H new ATOM 0 HG SER A 23 -12.865 2.891 6.434 1.00 0.00 H new ATOM 291 N HIS A 24 -12.360 3.140 2.429 1.00 0.00 N ATOM 292 CA HIS A 24 -12.809 3.928 1.287 1.00 0.00 C ATOM 293 C HIS A 24 -11.628 4.341 0.414 1.00 0.00 C ATOM 294 O HIS A 24 -10.497 4.440 0.890 1.00 0.00 O ATOM 295 CB HIS A 24 -13.564 5.170 1.762 1.00 0.00 C ATOM 296 CG HIS A 24 -14.714 5.546 0.880 1.00 0.00 C ATOM 297 ND1 HIS A 24 -14.657 6.579 -0.032 1.00 0.00 N ATOM 298 CD2 HIS A 24 -15.957 5.019 0.772 1.00 0.00 C ATOM 299 CE1 HIS A 24 -15.815 6.672 -0.661 1.00 0.00 C ATOM 300 NE2 HIS A 24 -16.621 5.737 -0.192 1.00 0.00 N ATOM 0 H HIS A 24 -11.847 3.671 3.132 1.00 0.00 H new ATOM 0 HA HIS A 24 -13.480 3.309 0.692 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -13.934 4.996 2.772 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.870 6.008 1.817 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -16.352 4.189 1.338 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -16.061 7.391 -1.429 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.581 5.575 -0.496 1.00 0.00 H new ATOM 308 N ARG A 25 -11.898 4.578 -0.866 1.00 0.00 N ATOM 309 CA ARG A 25 -10.857 4.977 -1.805 1.00 0.00 C ATOM 310 C ARG A 25 -10.243 6.313 -1.400 1.00 0.00 C ATOM 311 O ARG A 25 -9.021 6.456 -1.355 1.00 0.00 O ATOM 312 CB ARG A 25 -11.429 5.074 -3.221 1.00 0.00 C ATOM 313 CG ARG A 25 -11.347 3.772 -4.002 1.00 0.00 C ATOM 314 CD ARG A 25 -11.943 3.919 -5.393 1.00 0.00 C ATOM 315 NE ARG A 25 -11.806 2.696 -6.179 1.00 0.00 N ATOM 316 CZ ARG A 25 -11.979 2.644 -7.495 1.00 0.00 C ATOM 317 NH1 ARG A 25 -12.293 3.742 -8.169 1.00 0.00 N ATOM 318 NH2 ARG A 25 -11.837 1.493 -8.140 1.00 0.00 N ATOM 0 H ARG A 25 -12.829 4.501 -1.276 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.075 4.218 -1.787 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -12.471 5.387 -3.162 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.893 5.850 -3.768 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.306 3.459 -4.082 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -11.875 2.987 -3.460 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -12.998 4.180 -5.310 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -11.451 4.741 -5.913 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.564 1.834 -5.690 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.402 4.629 -7.677 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.425 3.700 -9.179 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.595 0.646 -7.625 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.970 1.455 -9.151 1.00 0.00 H new ATOM 332 N GLN A 26 -11.098 7.288 -1.108 1.00 0.00 N ATOM 333 CA GLN A 26 -10.638 8.612 -0.708 1.00 0.00 C ATOM 334 C GLN A 26 -9.473 8.512 0.271 1.00 0.00 C ATOM 335 O GLN A 26 -8.473 9.216 0.135 1.00 0.00 O ATOM 336 CB GLN A 26 -11.784 9.404 -0.076 1.00 0.00 C ATOM 337 CG GLN A 26 -12.627 10.166 -1.085 1.00 0.00 C ATOM 338 CD GLN A 26 -14.065 10.334 -0.636 1.00 0.00 C ATOM 339 OE1 GLN A 26 -14.345 11.026 0.343 1.00 0.00 O ATOM 340 NE2 GLN A 26 -14.987 9.701 -1.352 1.00 0.00 N ATOM 0 H GLN A 26 -12.112 7.186 -1.141 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.294 9.134 -1.601 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -12.426 8.719 0.477 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -11.372 10.109 0.647 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -12.186 11.148 -1.253 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -12.608 9.640 -2.040 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -14.710 9.138 -2.156 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -15.972 9.778 -1.098 1.00 0.00 H new ATOM 349 N SER A 27 -9.610 7.632 1.258 1.00 0.00 N ATOM 350 CA SER A 27 -8.570 7.442 2.262 1.00 0.00 C ATOM 351 C SER A 27 -7.269 6.977 1.616 1.00 0.00 C ATOM 352 O SER A 27 -6.201 7.537 1.869 1.00 0.00 O ATOM 353 CB SER A 27 -9.024 6.425 3.311 1.00 0.00 C ATOM 354 OG SER A 27 -9.770 7.052 4.340 1.00 0.00 O ATOM 0 H SER A 27 -10.431 7.040 1.384 1.00 0.00 H new ATOM 0 HA SER A 27 -8.391 8.400 2.749 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.631 5.654 2.836 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.154 5.927 3.740 1.00 0.00 H new ATOM 0 HG SER A 27 -10.050 6.381 4.997 1.00 0.00 H new ATOM 360 N LEU A 28 -7.365 5.950 0.779 1.00 0.00 N ATOM 361 CA LEU A 28 -6.196 5.408 0.095 1.00 0.00 C ATOM 362 C LEU A 28 -5.529 6.473 -0.769 1.00 0.00 C ATOM 363 O LEU A 28 -4.312 6.650 -0.724 1.00 0.00 O ATOM 364 CB LEU A 28 -6.596 4.210 -0.768 1.00 0.00 C ATOM 365 CG LEU A 28 -5.544 3.719 -1.764 1.00 0.00 C ATOM 366 CD1 LEU A 28 -4.289 3.268 -1.034 1.00 0.00 C ATOM 367 CD2 LEU A 28 -6.103 2.590 -2.617 1.00 0.00 C ATOM 0 H LEU A 28 -8.240 5.476 0.558 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.482 5.081 0.851 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.856 3.383 -0.108 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.498 4.472 -1.322 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.279 4.547 -2.422 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.551 2.922 -1.758 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.877 4.103 -0.468 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.537 2.455 -0.352 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.341 2.253 -3.320 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.397 1.760 -1.975 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.973 2.947 -3.169 1.00 0.00 H new ATOM 379 N SER A 29 -6.335 7.180 -1.555 1.00 0.00 N ATOM 380 CA SER A 29 -5.822 8.227 -2.431 1.00 0.00 C ATOM 381 C SER A 29 -5.043 9.269 -1.635 1.00 0.00 C ATOM 382 O SER A 29 -3.869 9.525 -1.906 1.00 0.00 O ATOM 383 CB SER A 29 -6.971 8.899 -3.184 1.00 0.00 C ATOM 384 OG SER A 29 -6.486 9.695 -4.251 1.00 0.00 O ATOM 0 H SER A 29 -7.345 7.047 -1.603 1.00 0.00 H new ATOM 0 HA SER A 29 -5.146 7.765 -3.150 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.649 8.139 -3.572 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.547 9.519 -2.497 1.00 0.00 H new ATOM 0 HG SER A 29 -7.240 10.112 -4.717 1.00 0.00 H new ATOM 390 N VAL A 30 -5.704 9.867 -0.649 1.00 0.00 N ATOM 391 CA VAL A 30 -5.075 10.881 0.188 1.00 0.00 C ATOM 392 C VAL A 30 -3.852 10.320 0.905 1.00 0.00 C ATOM 393 O VAL A 30 -2.863 11.024 1.113 1.00 0.00 O ATOM 394 CB VAL A 30 -6.060 11.435 1.235 1.00 0.00 C ATOM 395 CG1 VAL A 30 -5.378 12.474 2.113 1.00 0.00 C ATOM 396 CG2 VAL A 30 -7.286 12.024 0.553 1.00 0.00 C ATOM 0 H VAL A 30 -6.675 9.666 -0.410 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.766 11.690 -0.474 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.386 10.613 1.872 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.089 12.854 2.846 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.534 12.017 2.629 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.022 13.297 1.493 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -7.971 12.411 1.307 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.980 12.834 -0.109 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.786 11.250 -0.029 1.00 0.00 H new ATOM 406 N HIS A 31 -3.925 9.047 1.280 1.00 0.00 N ATOM 407 CA HIS A 31 -2.823 8.389 1.973 1.00 0.00 C ATOM 408 C HIS A 31 -1.589 8.310 1.079 1.00 0.00 C ATOM 409 O HIS A 31 -0.493 8.699 1.482 1.00 0.00 O ATOM 410 CB HIS A 31 -3.236 6.986 2.418 1.00 0.00 C ATOM 411 CG HIS A 31 -2.090 6.027 2.516 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.212 6.010 3.579 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.682 5.046 1.677 1.00 0.00 C ATOM 414 CE1 HIS A 31 -0.312 5.062 3.388 1.00 0.00 C ATOM 415 NE2 HIS A 31 -0.575 4.462 2.241 1.00 0.00 N ATOM 0 H HIS A 31 -4.736 8.450 1.116 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.575 8.982 2.853 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.728 7.052 3.388 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.970 6.592 1.715 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.251 6.632 4.386 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.142 4.774 0.739 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.501 4.819 4.056 1.00 0.00 H new ATOM 423 N GLN A 32 -1.776 7.802 -0.135 1.00 0.00 N ATOM 424 CA GLN A 32 -0.677 7.670 -1.085 1.00 0.00 C ATOM 425 C GLN A 32 0.180 8.931 -1.104 1.00 0.00 C ATOM 426 O GLN A 32 1.352 8.890 -1.477 1.00 0.00 O ATOM 427 CB GLN A 32 -1.219 7.385 -2.487 1.00 0.00 C ATOM 428 CG GLN A 32 -1.704 5.957 -2.673 1.00 0.00 C ATOM 429 CD GLN A 32 -2.316 5.722 -4.040 1.00 0.00 C ATOM 430 OE1 GLN A 32 -2.799 6.653 -4.685 1.00 0.00 O ATOM 431 NE2 GLN A 32 -2.298 4.473 -4.490 1.00 0.00 N ATOM 0 H GLN A 32 -2.677 7.475 -0.484 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.053 6.834 -0.768 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.041 8.069 -2.696 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.438 7.593 -3.219 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.868 5.272 -2.531 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.441 5.725 -1.904 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.887 3.732 -3.922 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.695 4.254 -5.404 1.00 0.00 H new ATOM 440 N ARG A 33 -0.413 10.050 -0.701 1.00 0.00 N ATOM 441 CA ARG A 33 0.296 11.323 -0.673 1.00 0.00 C ATOM 442 C ARG A 33 1.570 11.219 0.160 1.00 0.00 C ATOM 443 O ARG A 33 2.623 11.724 -0.231 1.00 0.00 O ATOM 444 CB ARG A 33 -0.607 12.422 -0.109 1.00 0.00 C ATOM 445 CG ARG A 33 -1.812 12.729 -0.982 1.00 0.00 C ATOM 446 CD ARG A 33 -2.549 13.968 -0.499 1.00 0.00 C ATOM 447 NE ARG A 33 -3.903 14.045 -1.040 1.00 0.00 N ATOM 448 CZ ARG A 33 -4.184 14.496 -2.258 1.00 0.00 C ATOM 449 NH1 ARG A 33 -3.209 14.908 -3.056 1.00 0.00 N ATOM 450 NH2 ARG A 33 -5.441 14.536 -2.679 1.00 0.00 N ATOM 0 H ARG A 33 -1.383 10.101 -0.389 1.00 0.00 H new ATOM 0 HA ARG A 33 0.572 11.578 -1.696 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.953 12.124 0.881 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.021 13.332 0.019 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.488 12.876 -2.012 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.491 11.876 -0.980 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.594 13.962 0.590 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.991 14.858 -0.790 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.676 13.736 -0.451 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.241 14.879 -2.735 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.427 15.254 -3.991 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -6.194 14.220 -2.068 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -5.655 14.883 -3.614 1.00 0.00 H new ATOM 464 N ILE A 34 1.466 10.561 1.310 1.00 0.00 N ATOM 465 CA ILE A 34 2.610 10.389 2.197 1.00 0.00 C ATOM 466 C ILE A 34 3.847 9.950 1.421 1.00 0.00 C ATOM 467 O ILE A 34 4.977 10.157 1.865 1.00 0.00 O ATOM 468 CB ILE A 34 2.316 9.356 3.301 1.00 0.00 C ATOM 469 CG1 ILE A 34 2.298 7.943 2.716 1.00 0.00 C ATOM 470 CG2 ILE A 34 0.992 9.670 3.981 1.00 0.00 C ATOM 471 CD1 ILE A 34 2.094 6.861 3.753 1.00 0.00 C ATOM 0 H ILE A 34 0.602 10.139 1.649 1.00 0.00 H new ATOM 0 HA ILE A 34 2.800 11.358 2.659 1.00 0.00 H new ATOM 0 HB ILE A 34 3.108 9.410 4.048 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.504 7.877 1.973 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.238 7.763 2.195 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.798 8.931 4.759 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.039 10.663 4.428 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.189 9.641 3.245 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.092 5.886 3.266 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.902 6.900 4.484 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.141 7.016 4.258 1.00 0.00 H new ATOM 483 N HIS A 35 3.625 9.343 0.259 1.00 0.00 N ATOM 484 CA HIS A 35 4.723 8.876 -0.580 1.00 0.00 C ATOM 485 C HIS A 35 5.238 9.999 -1.476 1.00 0.00 C ATOM 486 O HIS A 35 5.723 9.753 -2.580 1.00 0.00 O ATOM 487 CB HIS A 35 4.270 7.693 -1.436 1.00 0.00 C ATOM 488 CG HIS A 35 3.450 6.689 -0.685 1.00 0.00 C ATOM 489 ND1 HIS A 35 3.871 6.102 0.489 1.00 0.00 N ATOM 490 CD2 HIS A 35 2.227 6.171 -0.947 1.00 0.00 C ATOM 491 CE1 HIS A 35 2.943 5.264 0.917 1.00 0.00 C ATOM 492 NE2 HIS A 35 1.935 5.288 0.064 1.00 0.00 N ATOM 0 H HIS A 35 2.696 9.163 -0.122 1.00 0.00 H new ATOM 0 HA HIS A 35 5.535 8.554 0.072 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.689 8.067 -2.279 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.148 7.197 -1.849 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.760 6.286 0.955 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.598 6.408 -1.793 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.999 4.662 1.812 1.00 0.00 H new ATOM 500 N SER A 36 5.127 11.233 -0.992 1.00 0.00 N ATOM 501 CA SER A 36 5.578 12.394 -1.751 1.00 0.00 C ATOM 502 C SER A 36 6.931 12.882 -1.244 1.00 0.00 C ATOM 503 O SER A 36 7.107 13.133 -0.052 1.00 0.00 O ATOM 504 CB SER A 36 4.548 13.521 -1.656 1.00 0.00 C ATOM 505 OG SER A 36 4.871 14.582 -2.539 1.00 0.00 O ATOM 0 H SER A 36 4.729 11.454 -0.079 1.00 0.00 H new ATOM 0 HA SER A 36 5.687 12.097 -2.794 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.557 13.134 -1.894 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.506 13.895 -0.633 1.00 0.00 H new ATOM 0 HG SER A 36 4.197 15.289 -2.461 1.00 0.00 H new ATOM 511 N GLY A 37 7.886 13.015 -2.159 1.00 0.00 N ATOM 512 CA GLY A 37 9.212 13.472 -1.787 1.00 0.00 C ATOM 513 C GLY A 37 10.274 13.041 -2.779 1.00 0.00 C ATOM 514 O GLY A 37 10.241 13.432 -3.946 1.00 0.00 O ATOM 0 H GLY A 37 7.765 12.814 -3.152 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.210 14.559 -1.711 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.463 13.084 -0.800 1.00 0.00 H new ATOM 518 N LYS A 38 11.221 12.233 -2.315 1.00 0.00 N ATOM 519 CA LYS A 38 12.299 11.747 -3.168 1.00 0.00 C ATOM 520 C LYS A 38 11.745 10.942 -4.339 1.00 0.00 C ATOM 521 O LYS A 38 10.677 10.338 -4.241 1.00 0.00 O ATOM 522 CB LYS A 38 13.271 10.887 -2.358 1.00 0.00 C ATOM 523 CG LYS A 38 14.617 10.687 -3.034 1.00 0.00 C ATOM 524 CD LYS A 38 15.380 9.524 -2.424 1.00 0.00 C ATOM 525 CE LYS A 38 15.937 9.880 -1.054 1.00 0.00 C ATOM 526 NZ LYS A 38 16.450 8.681 -0.335 1.00 0.00 N ATOM 0 H LYS A 38 11.264 11.901 -1.352 1.00 0.00 H new ATOM 0 HA LYS A 38 12.833 12.611 -3.564 1.00 0.00 H new ATOM 0 HB2 LYS A 38 13.429 11.351 -1.384 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.817 9.913 -2.177 1.00 0.00 H new ATOM 0 HG2 LYS A 38 14.467 10.507 -4.099 1.00 0.00 H new ATOM 0 HG3 LYS A 38 15.209 11.598 -2.945 1.00 0.00 H new ATOM 0 HD2 LYS A 38 14.720 8.661 -2.337 1.00 0.00 H new ATOM 0 HD3 LYS A 38 16.196 9.236 -3.086 1.00 0.00 H new ATOM 0 HE2 LYS A 38 16.741 10.607 -1.167 1.00 0.00 H new ATOM 0 HE3 LYS A 38 15.158 10.355 -0.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 16.821 8.966 0.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 15.677 7.997 -0.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 17.211 8.242 -0.892 1.00 0.00 H new ATOM 540 N LYS A 39 12.479 10.935 -5.447 1.00 0.00 N ATOM 541 CA LYS A 39 12.063 10.202 -6.636 1.00 0.00 C ATOM 542 C LYS A 39 13.269 9.612 -7.361 1.00 0.00 C ATOM 543 O LYS A 39 14.354 10.193 -7.385 1.00 0.00 O ATOM 544 CB LYS A 39 11.286 11.120 -7.582 1.00 0.00 C ATOM 545 CG LYS A 39 9.826 11.293 -7.198 1.00 0.00 C ATOM 546 CD LYS A 39 9.114 12.255 -8.134 1.00 0.00 C ATOM 547 CE LYS A 39 9.223 13.691 -7.645 1.00 0.00 C ATOM 548 NZ LYS A 39 10.605 14.226 -7.798 1.00 0.00 N ATOM 0 H LYS A 39 13.366 11.429 -5.546 1.00 0.00 H new ATOM 0 HA LYS A 39 11.415 9.385 -6.319 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.766 12.098 -7.602 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.342 10.717 -8.593 1.00 0.00 H new ATOM 0 HG2 LYS A 39 9.326 10.325 -7.220 1.00 0.00 H new ATOM 0 HG3 LYS A 39 9.759 11.663 -6.175 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.542 12.176 -9.133 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.064 11.976 -8.215 1.00 0.00 H new ATOM 0 HE2 LYS A 39 8.527 14.318 -8.202 1.00 0.00 H new ATOM 0 HE3 LYS A 39 8.928 13.741 -6.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.567 15.260 -7.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.166 13.983 -6.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.047 13.809 -8.642 1.00 0.00 H new ATOM 562 N PRO A 40 13.077 8.431 -7.968 1.00 0.00 N ATOM 563 CA PRO A 40 14.137 7.739 -8.706 1.00 0.00 C ATOM 564 C PRO A 40 14.504 8.455 -10.001 1.00 0.00 C ATOM 565 O PRO A 40 13.781 9.339 -10.460 1.00 0.00 O ATOM 566 CB PRO A 40 13.522 6.370 -9.009 1.00 0.00 C ATOM 567 CG PRO A 40 12.051 6.605 -9.001 1.00 0.00 C ATOM 568 CD PRO A 40 11.809 7.682 -7.980 1.00 0.00 C ATOM 0 HA PRO A 40 15.065 7.689 -8.136 1.00 0.00 H new ATOM 0 HB2 PRO A 40 13.857 5.991 -9.974 1.00 0.00 H new ATOM 0 HB3 PRO A 40 13.809 5.632 -8.260 1.00 0.00 H new ATOM 0 HG2 PRO A 40 11.700 6.915 -9.985 1.00 0.00 H new ATOM 0 HG3 PRO A 40 11.512 5.694 -8.742 1.00 0.00 H new ATOM 0 HD2 PRO A 40 10.969 8.318 -8.258 1.00 0.00 H new ATOM 0 HD3 PRO A 40 11.580 7.263 -7.000 1.00 0.00 H new ATOM 576 N SER A 41 15.633 8.068 -10.587 1.00 0.00 N ATOM 577 CA SER A 41 16.098 8.676 -11.828 1.00 0.00 C ATOM 578 C SER A 41 15.147 8.361 -12.977 1.00 0.00 C ATOM 579 O SER A 41 15.151 7.255 -13.517 1.00 0.00 O ATOM 580 CB SER A 41 17.506 8.182 -12.166 1.00 0.00 C ATOM 581 OG SER A 41 18.488 8.906 -11.445 1.00 0.00 O ATOM 0 H SER A 41 16.242 7.336 -10.222 1.00 0.00 H new ATOM 0 HA SER A 41 16.124 9.757 -11.687 1.00 0.00 H new ATOM 0 HB2 SER A 41 17.588 7.120 -11.932 1.00 0.00 H new ATOM 0 HB3 SER A 41 17.685 8.288 -13.236 1.00 0.00 H new ATOM 0 HG SER A 41 19.379 8.570 -11.678 1.00 0.00 H new ATOM 587 N GLY A 42 14.330 9.342 -13.348 1.00 0.00 N ATOM 588 CA GLY A 42 13.383 9.151 -14.431 1.00 0.00 C ATOM 589 C GLY A 42 13.630 10.095 -15.591 1.00 0.00 C ATOM 590 O GLY A 42 14.624 10.821 -15.627 1.00 0.00 O ATOM 0 H GLY A 42 14.307 10.266 -12.917 1.00 0.00 H new ATOM 0 HA2 GLY A 42 13.443 8.122 -14.785 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.371 9.300 -14.055 1.00 0.00 H new ATOM 594 N PRO A 43 12.711 10.091 -16.568 1.00 0.00 N ATOM 595 CA PRO A 43 12.813 10.948 -17.753 1.00 0.00 C ATOM 596 C PRO A 43 12.600 12.421 -17.424 1.00 0.00 C ATOM 597 O PRO A 43 12.283 12.773 -16.288 1.00 0.00 O ATOM 598 CB PRO A 43 11.691 10.434 -18.659 1.00 0.00 C ATOM 599 CG PRO A 43 10.702 9.823 -17.728 1.00 0.00 C ATOM 600 CD PRO A 43 11.502 9.251 -16.590 1.00 0.00 C ATOM 0 HA PRO A 43 13.803 10.900 -18.207 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.244 11.245 -19.235 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.065 9.702 -19.376 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.992 10.568 -17.370 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.124 9.046 -18.228 1.00 0.00 H new ATOM 0 HD2 PRO A 43 10.957 9.306 -15.648 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.745 8.202 -16.757 1.00 0.00 H new ATOM 608 N SER A 44 12.774 13.278 -18.425 1.00 0.00 N ATOM 609 CA SER A 44 12.604 14.714 -18.241 1.00 0.00 C ATOM 610 C SER A 44 12.097 15.370 -19.521 1.00 0.00 C ATOM 611 O SER A 44 11.974 14.719 -20.559 1.00 0.00 O ATOM 612 CB SER A 44 13.926 15.356 -17.815 1.00 0.00 C ATOM 613 OG SER A 44 14.088 15.304 -16.408 1.00 0.00 O ATOM 0 H SER A 44 13.033 13.002 -19.372 1.00 0.00 H new ATOM 0 HA SER A 44 11.864 14.869 -17.456 1.00 0.00 H new ATOM 0 HB2 SER A 44 14.756 14.842 -18.299 1.00 0.00 H new ATOM 0 HB3 SER A 44 13.955 16.393 -18.149 1.00 0.00 H new ATOM 0 HG SER A 44 13.575 14.551 -16.047 1.00 0.00 H new ATOM 619 N SER A 45 11.802 16.664 -19.440 1.00 0.00 N ATOM 620 CA SER A 45 11.304 17.408 -20.590 1.00 0.00 C ATOM 621 C SER A 45 12.308 18.471 -21.026 1.00 0.00 C ATOM 622 O SER A 45 13.036 19.027 -20.204 1.00 0.00 O ATOM 623 CB SER A 45 9.962 18.064 -20.258 1.00 0.00 C ATOM 624 OG SER A 45 9.224 18.338 -21.436 1.00 0.00 O ATOM 0 H SER A 45 11.900 17.218 -18.589 1.00 0.00 H new ATOM 0 HA SER A 45 11.164 16.706 -21.412 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.384 17.408 -19.607 1.00 0.00 H new ATOM 0 HB3 SER A 45 10.132 18.990 -19.708 1.00 0.00 H new ATOM 0 HG SER A 45 8.370 18.755 -21.197 1.00 0.00 H new ATOM 630 N GLY A 46 12.342 18.748 -22.326 1.00 0.00 N ATOM 631 CA GLY A 46 13.259 19.743 -22.849 1.00 0.00 C ATOM 632 C GLY A 46 12.766 20.366 -24.140 1.00 0.00 C ATOM 633 O GLY A 46 12.582 21.581 -24.187 1.00 0.00 O ATOM 0 H GLY A 46 11.750 18.301 -23.026 1.00 0.00 H new ATOM 0 HA2 GLY A 46 13.404 20.525 -22.104 1.00 0.00 H new ATOM 0 HA3 GLY A 46 14.232 19.282 -23.020 1.00 0.00 H new TER 637 GLY A 46 HETATM 638 ZN ZN A 201 0.661 3.758 0.695 1.00 0.00 ZN