USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 308 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 25 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 29 ASN : amide:sc= 0.642 K(o=0.64,f=0) USER MOD Single : A 1 GLY N :NH3+ -114:sc= 0.071 (180deg=0) USER MOD Single : A 2 SER OG : rot 18:sc= 0.956 USER MOD Single : A 3 SER OG : rot 180:sc= 0.00938 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0396 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= -0.144 USER MOD Single : A 14 SER OG : rot 14:sc= 0.816 USER MOD Single : A 16 ASN : amide:sc= 0.174 K(o=0.17,f=-9.1!) USER MOD Single : A 20 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0344) USER MOD Single : A 27 HIS : no HD1:sc= -0.0794 X(o=-0.079,f=-0.014) USER MOD Single : A 30 GLN : amide:sc= -0.151 K(o=-0.15,f=-0.96) USER MOD Single : A 36 THR OG1 : rot -52:sc= 0.928 USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 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 -13.869 -5.820 -17.402 1.00 0.00 N ATOM 2 CA GLY A 1 -12.938 -5.209 -16.471 1.00 0.00 C ATOM 3 C GLY A 1 -13.445 -3.890 -15.924 1.00 0.00 C ATOM 4 O GLY A 1 -14.566 -3.477 -16.221 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.235 -6.705 -16.996 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.659 -5.168 -17.581 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.381 -6.026 -18.297 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.754 -5.895 -15.644 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.983 -5.048 -16.971 1.00 0.00 H new ATOM 8 N SER A 2 -12.620 -3.227 -15.121 1.00 0.00 N ATOM 9 CA SER A 2 -12.994 -1.949 -14.526 1.00 0.00 C ATOM 10 C SER A 2 -11.796 -1.297 -13.841 1.00 0.00 C ATOM 11 O SER A 2 -11.293 -1.800 -12.836 1.00 0.00 O ATOM 12 CB SER A 2 -14.128 -2.144 -13.519 1.00 0.00 C ATOM 13 OG SER A 2 -13.675 -2.834 -12.367 1.00 0.00 O ATOM 0 H SER A 2 -11.688 -3.553 -14.867 1.00 0.00 H new ATOM 0 HA SER A 2 -13.336 -1.291 -15.325 1.00 0.00 H new ATOM 0 HB2 SER A 2 -14.532 -1.174 -13.230 1.00 0.00 H new ATOM 0 HB3 SER A 2 -14.940 -2.702 -13.985 1.00 0.00 H new ATOM 0 HG SER A 2 -12.697 -2.786 -12.320 1.00 0.00 H new ATOM 19 N SER A 3 -11.345 -0.175 -14.393 1.00 0.00 N ATOM 20 CA SER A 3 -10.204 0.544 -13.838 1.00 0.00 C ATOM 21 C SER A 3 -10.196 1.995 -14.310 1.00 0.00 C ATOM 22 O SER A 3 -11.034 2.403 -15.113 1.00 0.00 O ATOM 23 CB SER A 3 -8.897 -0.142 -14.240 1.00 0.00 C ATOM 24 OG SER A 3 -7.834 0.248 -13.388 1.00 0.00 O ATOM 0 H SER A 3 -11.752 0.256 -15.223 1.00 0.00 H new ATOM 0 HA SER A 3 -10.292 0.533 -12.752 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.023 -1.224 -14.198 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.652 0.111 -15.272 1.00 0.00 H new ATOM 0 HG SER A 3 -7.010 -0.205 -13.664 1.00 0.00 H new ATOM 30 N GLY A 4 -9.241 2.770 -13.804 1.00 0.00 N ATOM 31 CA GLY A 4 -9.140 4.167 -14.183 1.00 0.00 C ATOM 32 C GLY A 4 -8.481 5.013 -13.112 1.00 0.00 C ATOM 33 O GLY A 4 -9.158 5.724 -12.369 1.00 0.00 O ATOM 0 H GLY A 4 -8.535 2.455 -13.138 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.569 4.249 -15.108 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.137 4.558 -14.388 1.00 0.00 H new ATOM 37 N SER A 5 -7.157 4.935 -13.030 1.00 0.00 N ATOM 38 CA SER A 5 -6.407 5.696 -12.038 1.00 0.00 C ATOM 39 C SER A 5 -5.204 6.383 -12.676 1.00 0.00 C ATOM 40 O SER A 5 -4.735 5.978 -13.740 1.00 0.00 O ATOM 41 CB SER A 5 -5.942 4.778 -10.905 1.00 0.00 C ATOM 42 OG SER A 5 -5.202 5.499 -9.936 1.00 0.00 O ATOM 0 H SER A 5 -6.582 4.353 -13.638 1.00 0.00 H new ATOM 0 HA SER A 5 -7.066 6.462 -11.629 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.806 4.311 -10.433 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.328 3.975 -11.312 1.00 0.00 H new ATOM 0 HG SER A 5 -4.918 4.891 -9.222 1.00 0.00 H new ATOM 48 N SER A 6 -4.708 7.426 -12.018 1.00 0.00 N ATOM 49 CA SER A 6 -3.562 8.174 -12.522 1.00 0.00 C ATOM 50 C SER A 6 -2.513 8.361 -11.430 1.00 0.00 C ATOM 51 O SER A 6 -1.981 9.455 -11.245 1.00 0.00 O ATOM 52 CB SER A 6 -4.009 9.537 -13.054 1.00 0.00 C ATOM 53 OG SER A 6 -4.754 9.397 -14.252 1.00 0.00 O ATOM 0 H SER A 6 -5.082 7.772 -11.134 1.00 0.00 H new ATOM 0 HA SER A 6 -3.116 7.603 -13.336 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.615 10.044 -12.302 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.136 10.164 -13.236 1.00 0.00 H new ATOM 0 HG SER A 6 -5.030 10.282 -14.571 1.00 0.00 H new ATOM 59 N GLY A 7 -2.220 7.283 -10.709 1.00 0.00 N ATOM 60 CA GLY A 7 -1.236 7.348 -9.644 1.00 0.00 C ATOM 61 C GLY A 7 0.187 7.312 -10.166 1.00 0.00 C ATOM 62 O GLY A 7 0.986 6.471 -9.755 1.00 0.00 O ATOM 0 H GLY A 7 -2.646 6.366 -10.843 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.386 8.262 -9.070 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.390 6.514 -8.960 1.00 0.00 H new ATOM 66 N THR A 8 0.505 8.227 -11.077 1.00 0.00 N ATOM 67 CA THR A 8 1.839 8.295 -11.658 1.00 0.00 C ATOM 68 C THR A 8 2.913 8.089 -10.596 1.00 0.00 C ATOM 69 O THR A 8 2.838 8.655 -9.506 1.00 0.00 O ATOM 70 CB THR A 8 2.079 9.646 -12.358 1.00 0.00 C ATOM 71 OG1 THR A 8 3.322 9.616 -13.068 1.00 0.00 O ATOM 72 CG2 THR A 8 2.093 10.784 -11.348 1.00 0.00 C ATOM 0 H THR A 8 -0.144 8.931 -11.428 1.00 0.00 H new ATOM 0 HA THR A 8 1.903 7.495 -12.396 1.00 0.00 H new ATOM 0 HB THR A 8 1.264 9.816 -13.061 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.466 10.478 -13.512 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.264 11.728 -11.866 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.135 10.823 -10.830 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.890 10.618 -10.624 1.00 0.00 H new ATOM 80 N GLY A 9 3.913 7.275 -10.922 1.00 0.00 N ATOM 81 CA GLY A 9 4.988 7.009 -9.984 1.00 0.00 C ATOM 82 C GLY A 9 4.690 5.831 -9.079 1.00 0.00 C ATOM 83 O GLY A 9 4.356 4.746 -9.552 1.00 0.00 O ATOM 0 H GLY A 9 3.998 6.796 -11.818 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.908 6.816 -10.536 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.162 7.896 -9.375 1.00 0.00 H new ATOM 87 N GLU A 10 4.813 6.045 -7.772 1.00 0.00 N ATOM 88 CA GLU A 10 4.556 4.990 -6.799 1.00 0.00 C ATOM 89 C GLU A 10 4.453 5.564 -5.389 1.00 0.00 C ATOM 90 O GLU A 10 5.021 6.614 -5.090 1.00 0.00 O ATOM 91 CB GLU A 10 5.664 3.935 -6.852 1.00 0.00 C ATOM 92 CG GLU A 10 7.040 4.480 -6.510 1.00 0.00 C ATOM 93 CD GLU A 10 7.682 5.216 -7.670 1.00 0.00 C ATOM 94 OE1 GLU A 10 7.407 4.849 -8.831 1.00 0.00 O ATOM 95 OE2 GLU A 10 8.459 6.160 -7.416 1.00 0.00 O ATOM 0 H GLU A 10 5.089 6.938 -7.364 1.00 0.00 H new ATOM 0 HA GLU A 10 3.605 4.521 -7.053 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.420 3.129 -6.160 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.693 3.500 -7.851 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.958 5.155 -5.658 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.687 3.657 -6.204 1.00 0.00 H new ATOM 102 N LYS A 11 3.723 4.867 -4.525 1.00 0.00 N ATOM 103 CA LYS A 11 3.544 5.304 -3.145 1.00 0.00 C ATOM 104 C LYS A 11 4.759 4.942 -2.298 1.00 0.00 C ATOM 105 O LYS A 11 5.380 3.894 -2.476 1.00 0.00 O ATOM 106 CB LYS A 11 2.285 4.673 -2.547 1.00 0.00 C ATOM 107 CG LYS A 11 1.030 5.502 -2.757 1.00 0.00 C ATOM 108 CD LYS A 11 0.644 5.569 -4.226 1.00 0.00 C ATOM 109 CE LYS A 11 1.297 6.755 -4.920 1.00 0.00 C ATOM 110 NZ LYS A 11 0.915 6.835 -6.357 1.00 0.00 N ATOM 0 H LYS A 11 3.245 3.996 -4.756 1.00 0.00 H new ATOM 0 HA LYS A 11 3.434 6.388 -3.145 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.138 3.688 -2.989 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.437 4.523 -1.478 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.209 5.072 -2.184 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.191 6.510 -2.376 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.941 4.646 -4.724 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.440 5.645 -4.316 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.007 7.676 -4.415 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.381 6.673 -4.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.380 7.656 -6.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.215 5.967 -6.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.117 6.938 -6.437 1.00 0.00 H new ATOM 124 N PRO A 12 5.107 5.827 -1.352 1.00 0.00 N ATOM 125 CA PRO A 12 6.249 5.620 -0.456 1.00 0.00 C ATOM 126 C PRO A 12 6.004 4.497 0.546 1.00 0.00 C ATOM 127 O PRO A 12 6.904 3.712 0.845 1.00 0.00 O ATOM 128 CB PRO A 12 6.381 6.963 0.266 1.00 0.00 C ATOM 129 CG PRO A 12 5.015 7.556 0.216 1.00 0.00 C ATOM 130 CD PRO A 12 4.412 7.097 -1.083 1.00 0.00 C ATOM 0 HA PRO A 12 7.146 5.323 -1.000 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.717 6.828 1.294 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.110 7.607 -0.226 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.415 7.225 1.063 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.060 8.644 0.263 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.335 6.955 -0.998 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.576 7.822 -1.880 1.00 0.00 H new ATOM 138 N TYR A 13 4.782 4.427 1.061 1.00 0.00 N ATOM 139 CA TYR A 13 4.420 3.401 2.032 1.00 0.00 C ATOM 140 C TYR A 13 3.786 2.198 1.341 1.00 0.00 C ATOM 141 O TYR A 13 3.042 2.345 0.372 1.00 0.00 O ATOM 142 CB TYR A 13 3.456 3.972 3.073 1.00 0.00 C ATOM 143 CG TYR A 13 3.947 5.249 3.718 1.00 0.00 C ATOM 144 CD1 TYR A 13 4.805 5.213 4.810 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.552 6.490 3.235 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.256 6.376 5.403 1.00 0.00 C ATOM 147 CE2 TYR A 13 3.999 7.659 3.821 1.00 0.00 C ATOM 148 CZ TYR A 13 4.851 7.597 4.904 1.00 0.00 C ATOM 149 OH TYR A 13 5.297 8.759 5.491 1.00 0.00 O ATOM 0 H TYR A 13 4.025 5.068 0.823 1.00 0.00 H new ATOM 0 HA TYR A 13 5.331 3.072 2.532 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.493 4.162 2.599 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.288 3.225 3.848 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.125 4.259 5.202 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.885 6.542 2.388 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.922 6.330 6.252 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.683 8.616 3.433 1.00 0.00 H new ATOM 0 HH TYR A 13 4.919 9.530 5.018 1.00 0.00 H new ATOM 159 N SER A 14 4.086 1.006 1.849 1.00 0.00 N ATOM 160 CA SER A 14 3.549 -0.224 1.280 1.00 0.00 C ATOM 161 C SER A 14 3.576 -1.353 2.306 1.00 0.00 C ATOM 162 O SER A 14 4.496 -1.449 3.118 1.00 0.00 O ATOM 163 CB SER A 14 4.347 -0.628 0.039 1.00 0.00 C ATOM 164 OG SER A 14 4.031 0.203 -1.064 1.00 0.00 O ATOM 0 H SER A 14 4.698 0.867 2.653 1.00 0.00 H new ATOM 0 HA SER A 14 2.513 -0.041 0.993 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.414 -0.564 0.252 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.134 -1.667 -0.212 1.00 0.00 H new ATOM 0 HG SER A 14 3.535 0.988 -0.751 1.00 0.00 H new ATOM 170 N CYS A 15 2.558 -2.207 2.263 1.00 0.00 N ATOM 171 CA CYS A 15 2.462 -3.330 3.187 1.00 0.00 C ATOM 172 C CYS A 15 3.121 -4.576 2.601 1.00 0.00 C ATOM 173 O CYS A 15 3.094 -4.792 1.390 1.00 0.00 O ATOM 174 CB CYS A 15 0.997 -3.622 3.517 1.00 0.00 C ATOM 175 SG CYS A 15 0.737 -5.173 4.438 1.00 0.00 S ATOM 0 H CYS A 15 1.788 -2.142 1.597 1.00 0.00 H new ATOM 0 HA CYS A 15 2.987 -3.060 4.103 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.595 -2.794 4.100 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.428 -3.664 2.588 1.00 0.00 H new ATOM 180 N ASN A 16 3.711 -5.391 3.469 1.00 0.00 N ATOM 181 CA ASN A 16 4.377 -6.614 3.037 1.00 0.00 C ATOM 182 C ASN A 16 3.541 -7.841 3.388 1.00 0.00 C ATOM 183 O ASN A 16 3.572 -8.850 2.682 1.00 0.00 O ATOM 184 CB ASN A 16 5.759 -6.723 3.684 1.00 0.00 C ATOM 185 CG ASN A 16 5.695 -6.663 5.198 1.00 0.00 C ATOM 186 OD1 ASN A 16 4.673 -6.289 5.773 1.00 0.00 O ATOM 187 ND2 ASN A 16 6.790 -7.033 5.851 1.00 0.00 N ATOM 0 H ASN A 16 3.741 -5.227 4.475 1.00 0.00 H new ATOM 0 HA ASN A 16 4.493 -6.572 1.954 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.227 -7.659 3.380 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.393 -5.916 3.318 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.807 -7.014 6.871 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.615 -7.336 5.333 1.00 0.00 H new ATOM 194 N VAL A 17 2.793 -7.748 4.483 1.00 0.00 N ATOM 195 CA VAL A 17 1.947 -8.849 4.928 1.00 0.00 C ATOM 196 C VAL A 17 1.072 -9.363 3.790 1.00 0.00 C ATOM 197 O VAL A 17 1.132 -10.539 3.429 1.00 0.00 O ATOM 198 CB VAL A 17 1.046 -8.426 6.103 1.00 0.00 C ATOM 199 CG1 VAL A 17 0.101 -9.555 6.485 1.00 0.00 C ATOM 200 CG2 VAL A 17 1.891 -8.000 7.295 1.00 0.00 C ATOM 0 H VAL A 17 2.756 -6.921 5.079 1.00 0.00 H new ATOM 0 HA VAL A 17 2.613 -9.646 5.260 1.00 0.00 H new ATOM 0 HB VAL A 17 0.445 -7.573 5.789 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.528 -9.238 7.317 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.528 -9.808 5.631 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.680 -10.430 6.781 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.238 -7.704 8.116 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.519 -8.833 7.612 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.522 -7.158 7.011 1.00 0.00 H new ATOM 210 N CYS A 18 0.259 -8.475 3.229 1.00 0.00 N ATOM 211 CA CYS A 18 -0.630 -8.837 2.131 1.00 0.00 C ATOM 212 C CYS A 18 -0.157 -8.215 0.820 1.00 0.00 C ATOM 213 O CYS A 18 -0.329 -8.794 -0.251 1.00 0.00 O ATOM 214 CB CYS A 18 -2.060 -8.387 2.436 1.00 0.00 C ATOM 215 SG CYS A 18 -2.305 -6.584 2.355 1.00 0.00 S ATOM 0 H CYS A 18 0.197 -7.498 3.517 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.613 -9.922 2.025 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.739 -8.867 1.731 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.335 -8.736 3.431 1.00 0.00 H new ATOM 220 N GLY A 19 0.439 -7.030 0.915 1.00 0.00 N ATOM 221 CA GLY A 19 0.928 -6.349 -0.270 1.00 0.00 C ATOM 222 C GLY A 19 0.031 -5.201 -0.689 1.00 0.00 C ATOM 223 O GLY A 19 -0.754 -5.327 -1.629 1.00 0.00 O ATOM 0 H GLY A 19 0.592 -6.530 1.791 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.932 -5.971 -0.080 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.006 -7.063 -1.090 1.00 0.00 H new ATOM 227 N LYS A 20 0.146 -4.077 0.010 1.00 0.00 N ATOM 228 CA LYS A 20 -0.660 -2.901 -0.293 1.00 0.00 C ATOM 229 C LYS A 20 0.218 -1.663 -0.444 1.00 0.00 C ATOM 230 O LYS A 20 1.435 -1.729 -0.273 1.00 0.00 O ATOM 231 CB LYS A 20 -1.699 -2.671 0.807 1.00 0.00 C ATOM 232 CG LYS A 20 -2.957 -1.974 0.320 1.00 0.00 C ATOM 233 CD LYS A 20 -4.162 -2.339 1.171 1.00 0.00 C ATOM 234 CE LYS A 20 -5.466 -2.067 0.437 1.00 0.00 C ATOM 235 NZ LYS A 20 -5.610 -0.629 0.076 1.00 0.00 N ATOM 0 H LYS A 20 0.791 -3.956 0.791 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.174 -3.078 -1.238 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.972 -3.632 1.244 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.249 -2.076 1.602 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.808 -0.894 0.343 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.147 -2.248 -0.718 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.110 -3.393 1.444 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.140 -1.768 2.099 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.507 -2.674 -0.467 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.305 -2.370 1.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.553 -0.466 -0.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.495 -0.044 0.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.883 -0.372 -0.622 1.00 0.00 H new ATOM 249 N ALA A 21 -0.407 -0.535 -0.764 1.00 0.00 N ATOM 250 CA ALA A 21 0.318 0.719 -0.934 1.00 0.00 C ATOM 251 C ALA A 21 -0.484 1.895 -0.388 1.00 0.00 C ATOM 252 O ALA A 21 -1.706 1.948 -0.533 1.00 0.00 O ATOM 253 CB ALA A 21 0.651 0.941 -2.402 1.00 0.00 C ATOM 0 H ALA A 21 -1.414 -0.463 -0.911 1.00 0.00 H new ATOM 0 HA ALA A 21 1.247 0.653 -0.368 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.192 1.881 -2.514 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.271 0.120 -2.763 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.271 0.982 -2.982 1.00 0.00 H new ATOM 259 N PHE A 22 0.211 2.837 0.242 1.00 0.00 N ATOM 260 CA PHE A 22 -0.437 4.013 0.811 1.00 0.00 C ATOM 261 C PHE A 22 0.377 5.272 0.531 1.00 0.00 C ATOM 262 O PHE A 22 1.603 5.224 0.437 1.00 0.00 O ATOM 263 CB PHE A 22 -0.623 3.838 2.320 1.00 0.00 C ATOM 264 CG PHE A 22 -1.209 2.508 2.702 1.00 0.00 C ATOM 265 CD1 PHE A 22 -0.430 1.362 2.681 1.00 0.00 C ATOM 266 CD2 PHE A 22 -2.537 2.405 3.081 1.00 0.00 C ATOM 267 CE1 PHE A 22 -0.967 0.137 3.031 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.079 1.182 3.432 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.293 0.048 3.408 1.00 0.00 C ATOM 0 H PHE A 22 1.222 2.809 0.371 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.414 4.122 0.341 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.342 3.956 2.813 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.270 4.632 2.693 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.608 1.427 2.388 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.156 3.290 3.103 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.350 -0.749 3.010 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.116 1.115 3.725 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.714 -0.908 3.684 1.00 0.00 H new ATOM 279 N VAL A 23 -0.315 6.399 0.397 1.00 0.00 N ATOM 280 CA VAL A 23 0.342 7.673 0.128 1.00 0.00 C ATOM 281 C VAL A 23 1.009 8.224 1.383 1.00 0.00 C ATOM 282 O VAL A 23 2.151 8.684 1.343 1.00 0.00 O ATOM 283 CB VAL A 23 -0.654 8.716 -0.411 1.00 0.00 C ATOM 284 CG1 VAL A 23 0.052 10.033 -0.694 1.00 0.00 C ATOM 285 CG2 VAL A 23 -1.347 8.194 -1.661 1.00 0.00 C ATOM 0 H VAL A 23 -1.331 6.456 0.470 1.00 0.00 H new ATOM 0 HA VAL A 23 1.102 7.482 -0.630 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.413 8.895 0.350 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.668 10.758 -1.074 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.497 10.412 0.226 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.834 9.874 -1.437 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.048 8.944 -2.029 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.603 7.985 -2.429 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.888 7.279 -1.422 1.00 0.00 H new ATOM 295 N LEU A 24 0.289 8.174 2.499 1.00 0.00 N ATOM 296 CA LEU A 24 0.810 8.667 3.768 1.00 0.00 C ATOM 297 C LEU A 24 1.158 7.511 4.701 1.00 0.00 C ATOM 298 O LEU A 24 0.928 6.347 4.375 1.00 0.00 O ATOM 299 CB LEU A 24 -0.211 9.588 4.438 1.00 0.00 C ATOM 300 CG LEU A 24 -0.765 10.719 3.571 1.00 0.00 C ATOM 301 CD1 LEU A 24 -1.976 11.357 4.235 1.00 0.00 C ATOM 302 CD2 LEU A 24 0.310 11.762 3.304 1.00 0.00 C ATOM 0 H LEU A 24 -0.657 7.797 2.550 1.00 0.00 H new ATOM 0 HA LEU A 24 1.720 9.231 3.564 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.047 8.980 4.784 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.251 10.028 5.322 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.080 10.298 2.616 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.356 12.160 3.603 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.753 10.605 4.374 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.687 11.764 5.204 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.102 12.559 2.686 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.656 12.179 4.250 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.148 11.296 2.785 1.00 0.00 H new ATOM 314 N SER A 25 1.711 7.841 5.863 1.00 0.00 N ATOM 315 CA SER A 25 2.092 6.831 6.843 1.00 0.00 C ATOM 316 C SER A 25 0.883 6.382 7.658 1.00 0.00 C ATOM 317 O SER A 25 0.658 5.187 7.848 1.00 0.00 O ATOM 318 CB SER A 25 3.176 7.376 7.775 1.00 0.00 C ATOM 319 OG SER A 25 3.573 6.399 8.722 1.00 0.00 O ATOM 0 H SER A 25 1.905 8.801 6.149 1.00 0.00 H new ATOM 0 HA SER A 25 2.486 5.969 6.305 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.039 7.691 7.189 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.804 8.259 8.294 1.00 0.00 H new ATOM 0 HG SER A 25 4.267 6.771 9.305 1.00 0.00 H new ATOM 325 N ALA A 26 0.109 7.349 8.139 1.00 0.00 N ATOM 326 CA ALA A 26 -1.078 7.055 8.932 1.00 0.00 C ATOM 327 C ALA A 26 -1.983 6.058 8.217 1.00 0.00 C ATOM 328 O ALA A 26 -2.463 5.097 8.819 1.00 0.00 O ATOM 329 CB ALA A 26 -1.839 8.337 9.238 1.00 0.00 C ATOM 0 H ALA A 26 0.283 8.343 7.993 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.755 6.604 9.870 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.723 8.103 9.831 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.197 9.017 9.798 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.143 8.811 8.305 1.00 0.00 H new ATOM 335 N HIS A 27 -2.212 6.292 6.929 1.00 0.00 N ATOM 336 CA HIS A 27 -3.061 5.413 6.131 1.00 0.00 C ATOM 337 C HIS A 27 -2.562 3.972 6.194 1.00 0.00 C ATOM 338 O HIS A 27 -3.339 3.044 6.420 1.00 0.00 O ATOM 339 CB HIS A 27 -3.100 5.888 4.679 1.00 0.00 C ATOM 340 CG HIS A 27 -3.996 7.068 4.459 1.00 0.00 C ATOM 341 ND1 HIS A 27 -3.957 7.840 3.317 1.00 0.00 N ATOM 342 CD2 HIS A 27 -4.960 7.606 5.242 1.00 0.00 C ATOM 343 CE1 HIS A 27 -4.857 8.803 3.408 1.00 0.00 C ATOM 344 NE2 HIS A 27 -5.479 8.683 4.567 1.00 0.00 N ATOM 0 H HIS A 27 -1.822 7.082 6.415 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.069 5.448 6.544 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.089 6.146 4.362 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.433 5.066 4.045 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.264 7.254 6.216 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.051 9.559 2.662 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -6.224 9.292 4.906 1.00 0.00 H new ATOM 352 N LEU A 28 -1.261 3.793 5.993 1.00 0.00 N ATOM 353 CA LEU A 28 -0.658 2.465 6.026 1.00 0.00 C ATOM 354 C LEU A 28 -0.806 1.834 7.407 1.00 0.00 C ATOM 355 O LEU A 28 -1.246 0.693 7.535 1.00 0.00 O ATOM 356 CB LEU A 28 0.822 2.546 5.646 1.00 0.00 C ATOM 357 CG LEU A 28 1.666 1.313 5.971 1.00 0.00 C ATOM 358 CD1 LEU A 28 1.182 0.109 5.178 1.00 0.00 C ATOM 359 CD2 LEU A 28 3.137 1.584 5.686 1.00 0.00 C ATOM 0 H LEU A 28 -0.604 4.550 5.806 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.179 1.838 5.302 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.892 2.738 4.575 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.260 3.406 6.153 1.00 0.00 H new ATOM 0 HG LEU A 28 1.556 1.091 7.032 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.795 -0.758 5.423 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.142 -0.099 5.430 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.261 0.320 4.112 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.723 0.696 5.923 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.264 1.832 4.632 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.479 2.418 6.299 1.00 0.00 H new ATOM 371 N ASN A 29 -0.436 2.587 8.438 1.00 0.00 N ATOM 372 CA ASN A 29 -0.529 2.102 9.811 1.00 0.00 C ATOM 373 C ASN A 29 -1.921 1.548 10.099 1.00 0.00 C ATOM 374 O ASN A 29 -2.065 0.434 10.600 1.00 0.00 O ATOM 375 CB ASN A 29 -0.201 3.227 10.795 1.00 0.00 C ATOM 376 CG ASN A 29 1.286 3.338 11.071 1.00 0.00 C ATOM 377 OD1 ASN A 29 1.809 2.698 11.983 1.00 0.00 O ATOM 378 ND2 ASN A 29 1.974 4.155 10.281 1.00 0.00 N ATOM 0 H ASN A 29 -0.069 3.535 8.349 1.00 0.00 H new ATOM 0 HA ASN A 29 0.196 1.297 9.936 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.565 4.173 10.395 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.730 3.052 11.732 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.978 4.272 10.418 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.498 4.666 9.537 1.00 0.00 H new ATOM 385 N GLN A 30 -2.943 2.336 9.778 1.00 0.00 N ATOM 386 CA GLN A 30 -4.324 1.924 10.003 1.00 0.00 C ATOM 387 C GLN A 30 -4.582 0.541 9.415 1.00 0.00 C ATOM 388 O GLN A 30 -5.224 -0.302 10.043 1.00 0.00 O ATOM 389 CB GLN A 30 -5.287 2.941 9.388 1.00 0.00 C ATOM 390 CG GLN A 30 -5.608 4.108 10.307 1.00 0.00 C ATOM 391 CD GLN A 30 -6.551 3.725 11.430 1.00 0.00 C ATOM 392 OE1 GLN A 30 -6.142 3.118 12.421 1.00 0.00 O ATOM 393 NE2 GLN A 30 -7.823 4.077 11.282 1.00 0.00 N ATOM 0 H GLN A 30 -2.841 3.262 9.362 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.493 1.878 11.079 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.855 3.325 8.464 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.214 2.435 9.120 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.682 4.496 10.732 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.053 4.914 9.723 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.119 4.579 10.445 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.504 3.845 12.005 1.00 0.00 H new ATOM 402 N HIS A 31 -4.078 0.313 8.206 1.00 0.00 N ATOM 403 CA HIS A 31 -4.254 -0.969 7.534 1.00 0.00 C ATOM 404 C HIS A 31 -3.653 -2.102 8.359 1.00 0.00 C ATOM 405 O HIS A 31 -4.291 -3.133 8.576 1.00 0.00 O ATOM 406 CB HIS A 31 -3.610 -0.934 6.147 1.00 0.00 C ATOM 407 CG HIS A 31 -3.490 -2.284 5.509 1.00 0.00 C ATOM 408 ND1 HIS A 31 -4.580 -3.032 5.119 1.00 0.00 N ATOM 409 CD2 HIS A 31 -2.398 -3.018 5.192 1.00 0.00 C ATOM 410 CE1 HIS A 31 -4.164 -4.170 4.591 1.00 0.00 C ATOM 411 NE2 HIS A 31 -2.844 -4.186 4.623 1.00 0.00 N ATOM 0 H HIS A 31 -3.545 0.999 7.672 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.323 -1.151 7.425 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.199 -0.285 5.498 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.618 -0.489 6.227 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -5.555 -2.751 5.222 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.368 -2.738 5.356 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.796 -4.954 4.200 1.00 0.00 H new ATOM 419 N LEU A 32 -2.421 -1.906 8.816 1.00 0.00 N ATOM 420 CA LEU A 32 -1.732 -2.912 9.617 1.00 0.00 C ATOM 421 C LEU A 32 -2.695 -3.587 10.588 1.00 0.00 C ATOM 422 O LEU A 32 -2.509 -4.747 10.956 1.00 0.00 O ATOM 423 CB LEU A 32 -0.575 -2.274 10.388 1.00 0.00 C ATOM 424 CG LEU A 32 0.520 -1.626 9.540 1.00 0.00 C ATOM 425 CD1 LEU A 32 1.503 -0.872 10.423 1.00 0.00 C ATOM 426 CD2 LEU A 32 1.244 -2.677 8.711 1.00 0.00 C ATOM 0 H LEU A 32 -1.878 -1.059 8.645 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.335 -3.670 8.942 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.984 -1.517 11.057 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.117 -3.039 11.015 1.00 0.00 H new ATOM 0 HG LEU A 32 0.053 -0.913 8.860 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.275 -0.418 9.802 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.975 -0.093 10.973 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.965 -1.564 11.127 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.020 -2.198 8.114 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.699 -3.413 9.374 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.533 -3.173 8.051 1.00 0.00 H new ATOM 438 N ARG A 33 -3.724 -2.853 10.999 1.00 0.00 N ATOM 439 CA ARG A 33 -4.717 -3.382 11.927 1.00 0.00 C ATOM 440 C ARG A 33 -5.244 -4.731 11.449 1.00 0.00 C ATOM 441 O ARG A 33 -5.278 -5.700 12.207 1.00 0.00 O ATOM 442 CB ARG A 33 -5.876 -2.395 12.083 1.00 0.00 C ATOM 443 CG ARG A 33 -5.531 -1.178 12.925 1.00 0.00 C ATOM 444 CD ARG A 33 -6.777 -0.538 13.516 1.00 0.00 C ATOM 445 NE ARG A 33 -7.430 -1.407 14.491 1.00 0.00 N ATOM 446 CZ ARG A 33 -7.075 -1.475 15.769 1.00 0.00 C ATOM 447 NH1 ARG A 33 -6.079 -0.727 16.225 1.00 0.00 N ATOM 448 NH2 ARG A 33 -7.717 -2.290 16.595 1.00 0.00 N ATOM 0 H ARG A 33 -3.892 -1.891 10.704 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.235 -3.523 12.895 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.195 -2.064 11.095 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.723 -2.911 12.535 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.855 -1.470 13.728 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.002 -0.448 12.312 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.509 0.404 13.993 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.477 -0.302 12.715 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.201 -1.994 14.173 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.584 -0.097 15.594 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.809 -0.781 17.207 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.485 -2.866 16.249 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -7.443 -2.341 17.576 1.00 0.00 H new ATOM 462 N VAL A 34 -5.655 -4.787 10.186 1.00 0.00 N ATOM 463 CA VAL A 34 -6.180 -6.017 9.606 1.00 0.00 C ATOM 464 C VAL A 34 -5.232 -7.186 9.846 1.00 0.00 C ATOM 465 O VAL A 34 -5.636 -8.348 9.794 1.00 0.00 O ATOM 466 CB VAL A 34 -6.419 -5.866 8.092 1.00 0.00 C ATOM 467 CG1 VAL A 34 -7.495 -4.826 7.822 1.00 0.00 C ATOM 468 CG2 VAL A 34 -5.124 -5.502 7.382 1.00 0.00 C ATOM 0 H VAL A 34 -5.634 -3.994 9.545 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.132 -6.218 10.098 1.00 0.00 H new ATOM 0 HB VAL A 34 -6.765 -6.822 7.700 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.650 -4.733 6.747 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.426 -5.134 8.298 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -7.181 -3.864 8.228 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.312 -5.399 6.313 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.746 -4.559 7.776 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.386 -6.287 7.547 1.00 0.00 H new ATOM 478 N HIS A 35 -3.968 -6.871 10.109 1.00 0.00 N ATOM 479 CA HIS A 35 -2.960 -7.896 10.359 1.00 0.00 C ATOM 480 C HIS A 35 -2.623 -7.976 11.845 1.00 0.00 C ATOM 481 O HIS A 35 -2.977 -8.942 12.522 1.00 0.00 O ATOM 482 CB HIS A 35 -1.695 -7.605 9.552 1.00 0.00 C ATOM 483 CG HIS A 35 -1.950 -7.404 8.090 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.745 -8.247 7.342 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.510 -6.449 7.237 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.783 -7.820 6.093 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.042 -6.730 6.002 1.00 0.00 N ATOM 0 H HIS A 35 -3.617 -5.914 10.155 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.369 -8.856 10.045 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.214 -6.713 9.954 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.994 -8.430 9.680 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.228 -9.072 7.698 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.862 -5.621 7.482 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.327 -8.283 5.283 1.00 0.00 H new ATOM 495 N THR A 36 -1.936 -6.955 12.347 1.00 0.00 N ATOM 496 CA THR A 36 -1.549 -6.910 13.751 1.00 0.00 C ATOM 497 C THR A 36 -1.038 -8.266 14.224 1.00 0.00 C ATOM 498 O THR A 36 -1.250 -8.652 15.373 1.00 0.00 O ATOM 499 CB THR A 36 -2.727 -6.478 14.645 1.00 0.00 C ATOM 500 OG1 THR A 36 -2.290 -6.344 16.002 1.00 0.00 O ATOM 501 CG2 THR A 36 -3.862 -7.488 14.570 1.00 0.00 C ATOM 0 H THR A 36 -1.636 -6.147 11.801 1.00 0.00 H new ATOM 0 HA THR A 36 -0.750 -6.174 13.835 1.00 0.00 H new ATOM 0 HB THR A 36 -3.093 -5.516 14.285 1.00 0.00 H new ATOM 0 HG1 THR A 36 -1.830 -7.164 16.280 1.00 0.00 H new ATOM 0 HG21 THR A 36 -4.682 -7.162 15.209 1.00 0.00 H new ATOM 0 HG22 THR A 36 -4.213 -7.565 13.541 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.505 -8.462 14.906 1.00 0.00 H new ATOM 509 N GLN A 37 -0.366 -8.984 13.331 1.00 0.00 N ATOM 510 CA GLN A 37 0.176 -10.298 13.658 1.00 0.00 C ATOM 511 C GLN A 37 1.666 -10.366 13.344 1.00 0.00 C ATOM 512 O GLN A 37 2.197 -9.523 12.622 1.00 0.00 O ATOM 513 CB GLN A 37 -0.571 -11.387 12.886 1.00 0.00 C ATOM 514 CG GLN A 37 -1.830 -11.874 13.585 1.00 0.00 C ATOM 515 CD GLN A 37 -1.562 -13.024 14.536 1.00 0.00 C ATOM 516 OE1 GLN A 37 -0.956 -12.843 15.593 1.00 0.00 O ATOM 517 NE2 GLN A 37 -2.012 -14.217 14.165 1.00 0.00 N ATOM 0 H GLN A 37 -0.183 -8.678 12.375 1.00 0.00 H new ATOM 0 HA GLN A 37 0.042 -10.463 14.727 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -0.837 -11.004 11.901 1.00 0.00 H new ATOM 0 HB3 GLN A 37 0.098 -12.233 12.729 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -2.277 -11.047 14.137 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -2.558 -12.188 12.837 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -2.509 -14.322 13.281 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -1.860 -15.028 14.764 1.00 0.00 H new ATOM 526 N GLU A 38 2.336 -11.376 13.891 1.00 0.00 N ATOM 527 CA GLU A 38 3.766 -11.553 13.670 1.00 0.00 C ATOM 528 C GLU A 38 4.114 -13.031 13.514 1.00 0.00 C ATOM 529 O GLU A 38 3.271 -13.905 13.720 1.00 0.00 O ATOM 530 CB GLU A 38 4.563 -10.950 14.828 1.00 0.00 C ATOM 531 CG GLU A 38 4.409 -9.443 14.953 1.00 0.00 C ATOM 532 CD GLU A 38 5.476 -8.819 15.832 1.00 0.00 C ATOM 533 OE1 GLU A 38 5.333 -8.879 17.071 1.00 0.00 O ATOM 534 OE2 GLU A 38 6.453 -8.270 15.280 1.00 0.00 O ATOM 0 H GLU A 38 1.911 -12.084 14.490 1.00 0.00 H new ATOM 0 HA GLU A 38 4.031 -11.036 12.748 1.00 0.00 H new ATOM 0 HB2 GLU A 38 4.245 -11.418 15.760 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.618 -11.189 14.695 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.452 -8.993 13.961 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.426 -9.215 15.364 1.00 0.00 H new ATOM 541 N THR A 39 5.362 -13.303 13.148 1.00 0.00 N ATOM 542 CA THR A 39 5.823 -14.674 12.962 1.00 0.00 C ATOM 543 C THR A 39 7.100 -14.936 13.751 1.00 0.00 C ATOM 544 O THR A 39 8.109 -14.254 13.565 1.00 0.00 O ATOM 545 CB THR A 39 6.078 -14.984 11.475 1.00 0.00 C ATOM 546 OG1 THR A 39 6.446 -16.359 11.318 1.00 0.00 O ATOM 547 CG2 THR A 39 7.178 -14.093 10.918 1.00 0.00 C ATOM 0 H THR A 39 6.072 -12.592 12.974 1.00 0.00 H new ATOM 0 HA THR A 39 5.032 -15.327 13.331 1.00 0.00 H new ATOM 0 HB THR A 39 5.159 -14.789 10.923 1.00 0.00 H new ATOM 0 HG1 THR A 39 6.605 -16.549 10.370 1.00 0.00 H new ATOM 0 HG21 THR A 39 7.341 -14.330 9.867 1.00 0.00 H new ATOM 0 HG22 THR A 39 6.883 -13.048 11.013 1.00 0.00 H new ATOM 0 HG23 THR A 39 8.100 -14.262 11.475 1.00 0.00 H new ATOM 555 N LEU A 40 7.052 -15.929 14.633 1.00 0.00 N ATOM 556 CA LEU A 40 8.207 -16.283 15.451 1.00 0.00 C ATOM 557 C LEU A 40 9.171 -17.174 14.675 1.00 0.00 C ATOM 558 O LEU A 40 9.112 -18.399 14.768 1.00 0.00 O ATOM 559 CB LEU A 40 7.754 -16.993 16.728 1.00 0.00 C ATOM 560 CG LEU A 40 8.650 -16.808 17.953 1.00 0.00 C ATOM 561 CD1 LEU A 40 9.952 -17.576 17.781 1.00 0.00 C ATOM 562 CD2 LEU A 40 8.927 -15.331 18.193 1.00 0.00 C ATOM 0 H LEU A 40 6.226 -16.503 14.800 1.00 0.00 H new ATOM 0 HA LEU A 40 8.727 -15.363 15.719 1.00 0.00 H new ATOM 0 HB2 LEU A 40 6.753 -16.643 16.979 1.00 0.00 H new ATOM 0 HB3 LEU A 40 7.675 -18.060 16.518 1.00 0.00 H new ATOM 0 HG LEU A 40 8.130 -17.205 18.825 1.00 0.00 H new ATOM 0 HD11 LEU A 40 10.578 -17.433 18.662 1.00 0.00 H new ATOM 0 HD12 LEU A 40 9.735 -18.637 17.658 1.00 0.00 H new ATOM 0 HD13 LEU A 40 10.477 -17.209 16.899 1.00 0.00 H new ATOM 0 HD21 LEU A 40 9.566 -15.218 19.069 1.00 0.00 H new ATOM 0 HD22 LEU A 40 9.427 -14.908 17.322 1.00 0.00 H new ATOM 0 HD23 LEU A 40 7.986 -14.807 18.361 1.00 0.00 H new ATOM 574 N SER A 41 10.061 -16.548 13.910 1.00 0.00 N ATOM 575 CA SER A 41 11.038 -17.285 13.116 1.00 0.00 C ATOM 576 C SER A 41 12.449 -16.762 13.370 1.00 0.00 C ATOM 577 O SER A 41 13.245 -16.617 12.443 1.00 0.00 O ATOM 578 CB SER A 41 10.702 -17.178 11.628 1.00 0.00 C ATOM 579 OG SER A 41 11.185 -18.302 10.913 1.00 0.00 O ATOM 0 H SER A 41 10.125 -15.534 13.823 1.00 0.00 H new ATOM 0 HA SER A 41 10.998 -18.332 13.415 1.00 0.00 H new ATOM 0 HB2 SER A 41 9.622 -17.099 11.501 1.00 0.00 H new ATOM 0 HB3 SER A 41 11.139 -16.267 11.218 1.00 0.00 H new ATOM 0 HG SER A 41 10.956 -18.210 9.965 1.00 0.00 H new ATOM 585 N GLY A 42 12.750 -16.479 14.633 1.00 0.00 N ATOM 586 CA GLY A 42 14.064 -15.975 14.987 1.00 0.00 C ATOM 587 C GLY A 42 14.578 -16.558 16.289 1.00 0.00 C ATOM 588 O GLY A 42 13.814 -16.838 17.213 1.00 0.00 O ATOM 0 H GLY A 42 12.108 -16.590 15.418 1.00 0.00 H new ATOM 0 HA2 GLY A 42 14.766 -16.207 14.186 1.00 0.00 H new ATOM 0 HA3 GLY A 42 14.023 -14.889 15.070 1.00 0.00 H new ATOM 592 N PRO A 43 15.902 -16.752 16.373 1.00 0.00 N ATOM 593 CA PRO A 43 16.546 -17.309 17.567 1.00 0.00 C ATOM 594 C PRO A 43 16.514 -16.344 18.747 1.00 0.00 C ATOM 595 O PRO A 43 16.713 -15.140 18.583 1.00 0.00 O ATOM 596 CB PRO A 43 17.988 -17.549 17.112 1.00 0.00 C ATOM 597 CG PRO A 43 18.202 -16.579 16.002 1.00 0.00 C ATOM 598 CD PRO A 43 16.873 -16.442 15.311 1.00 0.00 C ATOM 0 HA PRO A 43 16.040 -18.207 17.921 1.00 0.00 H new ATOM 0 HB2 PRO A 43 18.693 -17.381 17.926 1.00 0.00 H new ATOM 0 HB3 PRO A 43 18.131 -18.575 16.774 1.00 0.00 H new ATOM 0 HG2 PRO A 43 18.544 -15.617 16.384 1.00 0.00 H new ATOM 0 HG3 PRO A 43 18.966 -16.938 15.312 1.00 0.00 H new ATOM 0 HD2 PRO A 43 16.728 -15.437 14.915 1.00 0.00 H new ATOM 0 HD3 PRO A 43 16.784 -17.131 14.471 1.00 0.00 H new ATOM 606 N SER A 44 16.262 -16.880 19.937 1.00 0.00 N ATOM 607 CA SER A 44 16.200 -16.065 21.145 1.00 0.00 C ATOM 608 C SER A 44 17.339 -15.050 21.174 1.00 0.00 C ATOM 609 O SER A 44 18.490 -15.401 21.433 1.00 0.00 O ATOM 610 CB SER A 44 16.261 -16.954 22.388 1.00 0.00 C ATOM 611 OG SER A 44 16.214 -16.177 23.573 1.00 0.00 O ATOM 0 H SER A 44 16.097 -17.875 20.091 1.00 0.00 H new ATOM 0 HA SER A 44 15.254 -15.523 21.141 1.00 0.00 H new ATOM 0 HB2 SER A 44 15.428 -17.657 22.377 1.00 0.00 H new ATOM 0 HB3 SER A 44 17.177 -17.544 22.372 1.00 0.00 H new ATOM 0 HG SER A 44 16.253 -16.768 24.354 1.00 0.00 H new ATOM 617 N SER A 45 17.008 -13.791 20.908 1.00 0.00 N ATOM 618 CA SER A 45 18.002 -12.725 20.900 1.00 0.00 C ATOM 619 C SER A 45 17.372 -11.390 21.287 1.00 0.00 C ATOM 620 O SER A 45 16.151 -11.274 21.389 1.00 0.00 O ATOM 621 CB SER A 45 18.651 -12.614 19.519 1.00 0.00 C ATOM 622 OG SER A 45 19.937 -12.025 19.605 1.00 0.00 O ATOM 0 H SER A 45 16.059 -13.484 20.695 1.00 0.00 H new ATOM 0 HA SER A 45 18.768 -12.972 21.635 1.00 0.00 H new ATOM 0 HB2 SER A 45 18.731 -13.604 19.071 1.00 0.00 H new ATOM 0 HB3 SER A 45 18.017 -12.017 18.863 1.00 0.00 H new ATOM 0 HG SER A 45 20.331 -11.967 18.709 1.00 0.00 H new ATOM 628 N GLY A 46 18.214 -10.385 21.502 1.00 0.00 N ATOM 629 CA GLY A 46 17.722 -9.071 21.875 1.00 0.00 C ATOM 630 C GLY A 46 17.419 -8.966 23.357 1.00 0.00 C ATOM 631 O GLY A 46 18.071 -9.642 24.151 1.00 0.00 O ATOM 0 H GLY A 46 19.229 -10.457 21.425 1.00 0.00 H new ATOM 0 HA2 GLY A 46 18.463 -8.318 21.604 1.00 0.00 H new ATOM 0 HA3 GLY A 46 16.819 -8.849 21.306 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 201 -1.596 -5.627 4.355 1.00 0.00 ZN