USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 315 hydrogens (28 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ 135:sc= 0.0157 (180deg=-0.172) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 79:sc= 0.908 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0728 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl -141:sc= -3.06! (180deg=-7.43!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 112:sc= 0.0721 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 HIS : no HD1:sc= -0.0347 X(o=-0.035,f=-0.16) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 SER OG : rot 42:sc= 1.13 USER MOD Single : A 36 SER OG : rot 50:sc= 0.606 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 64:sc= 1.09 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 44 NAG O3 : rot 180:sc= 0 USER MOD Single : A 44 NAG O4 : rot 180:sc= 0 USER MOD Single : A 44 NAG O6 : rot 180:sc= 0 USER MOD Single : A 45 NAG O3 : rot 180:sc= 0 USER MOD Single : A 45 NAG O4 : rot 140:sc= -0.0232 USER MOD Single : A 45 NAG O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.335 -17.453 -4.776 1.00 7.40 N ATOM 2 CA LYS A 1 -8.558 -16.708 -3.750 1.00 6.96 C ATOM 3 C LYS A 1 -9.271 -15.421 -3.342 1.00 6.11 C ATOM 4 O LYS A 1 -9.897 -14.759 -4.171 1.00 5.55 O ATOM 5 CB LYS A 1 -7.176 -16.390 -4.323 1.00 7.04 C ATOM 6 CG LYS A 1 -7.208 -15.409 -5.483 1.00 7.45 C ATOM 7 CD LYS A 1 -6.928 -16.102 -6.807 1.00 7.94 C ATOM 8 CE LYS A 1 -8.078 -15.919 -7.784 1.00 8.34 C ATOM 9 NZ LYS A 1 -7.643 -16.110 -9.197 1.00 8.83 N ATOM 0 H1 LYS A 1 -8.695 -17.775 -5.530 1.00 7.40 H new ATOM 0 H2 LYS A 1 -9.793 -18.276 -4.335 1.00 7.40 H new ATOM 0 H3 LYS A 1 -10.062 -16.829 -5.182 1.00 7.40 H new ATOM 0 HA LYS A 1 -8.462 -17.324 -2.856 1.00 6.96 H new ATOM 0 HB2 LYS A 1 -6.549 -15.982 -3.530 1.00 7.04 H new ATOM 0 HB3 LYS A 1 -6.708 -17.317 -4.655 1.00 7.04 H new ATOM 0 HG2 LYS A 1 -8.183 -14.924 -5.524 1.00 7.45 H new ATOM 0 HG3 LYS A 1 -6.469 -14.625 -5.318 1.00 7.45 H new ATOM 0 HD2 LYS A 1 -6.012 -15.702 -7.242 1.00 7.94 H new ATOM 0 HD3 LYS A 1 -6.761 -17.165 -6.635 1.00 7.94 H new ATOM 0 HE2 LYS A 1 -8.870 -16.630 -7.549 1.00 8.34 H new ATOM 0 HE3 LYS A 1 -8.499 -14.921 -7.666 1.00 8.34 H new ATOM 0 HZ1 LYS A 1 -8.456 -15.977 -9.832 1.00 8.83 H new ATOM 0 HZ2 LYS A 1 -6.905 -15.416 -9.430 1.00 8.83 H new ATOM 0 HZ3 LYS A 1 -7.264 -17.071 -9.317 1.00 8.83 H new ATOM 25 N PRO A 2 -9.187 -15.049 -2.053 1.00 6.13 N ATOM 26 CA PRO A 2 -9.827 -13.835 -1.535 1.00 5.47 C ATOM 27 C PRO A 2 -9.527 -12.609 -2.389 1.00 4.69 C ATOM 28 O PRO A 2 -8.774 -12.686 -3.361 1.00 4.93 O ATOM 29 CB PRO A 2 -9.215 -13.682 -0.142 1.00 5.96 C ATOM 30 CG PRO A 2 -8.862 -15.070 0.264 1.00 6.83 C ATOM 31 CD PRO A 2 -8.460 -15.782 -0.998 1.00 6.96 C ATOM 0 HA PRO A 2 -10.914 -13.916 -1.532 1.00 5.47 H new ATOM 0 HB2 PRO A 2 -8.335 -13.039 -0.163 1.00 5.96 H new ATOM 0 HB3 PRO A 2 -9.922 -13.232 0.555 1.00 5.96 H new ATOM 0 HG2 PRO A 2 -8.047 -15.069 0.988 1.00 6.83 H new ATOM 0 HG3 PRO A 2 -9.709 -15.565 0.738 1.00 6.83 H new ATOM 0 HD2 PRO A 2 -7.382 -15.745 -1.154 1.00 6.96 H new ATOM 0 HD3 PRO A 2 -8.743 -16.834 -0.973 1.00 6.96 H new ATOM 39 N ALA A 3 -10.121 -11.478 -2.021 1.00 4.04 N ATOM 40 CA ALA A 3 -9.919 -10.236 -2.755 1.00 3.43 C ATOM 41 C ALA A 3 -10.475 -9.043 -1.985 1.00 3.08 C ATOM 42 O ALA A 3 -11.564 -8.552 -2.283 1.00 3.14 O ATOM 43 CB ALA A 3 -10.565 -10.328 -4.127 1.00 3.37 C ATOM 0 H ALA A 3 -10.746 -11.397 -1.219 1.00 4.04 H new ATOM 0 HA ALA A 3 -8.846 -10.085 -2.877 1.00 3.43 H new ATOM 0 HB1 ALA A 3 -10.408 -9.394 -4.667 1.00 3.37 H new ATOM 0 HB2 ALA A 3 -10.117 -11.150 -4.686 1.00 3.37 H new ATOM 0 HB3 ALA A 3 -11.634 -10.506 -4.014 1.00 3.37 H new ATOM 49 N TRP A 4 -9.723 -8.583 -0.991 1.00 3.05 N ATOM 50 CA TRP A 4 -10.141 -7.450 -0.176 1.00 2.95 C ATOM 51 C TRP A 4 -9.208 -6.258 -0.371 1.00 2.18 C ATOM 52 O TRP A 4 -9.609 -5.108 -0.188 1.00 2.12 O ATOM 53 CB TRP A 4 -10.178 -7.845 1.303 1.00 3.69 C ATOM 54 CG TRP A 4 -9.098 -8.809 1.691 1.00 4.16 C ATOM 55 CD1 TRP A 4 -9.198 -10.169 1.751 1.00 4.88 C ATOM 56 CD2 TRP A 4 -7.757 -8.485 2.074 1.00 4.39 C ATOM 57 NE1 TRP A 4 -8.000 -10.712 2.149 1.00 5.49 N ATOM 58 CE2 TRP A 4 -7.098 -9.698 2.352 1.00 5.30 C ATOM 59 CE3 TRP A 4 -7.048 -7.288 2.207 1.00 4.21 C ATOM 60 CZ2 TRP A 4 -5.767 -9.747 2.755 1.00 6.06 C ATOM 61 CZ3 TRP A 4 -5.726 -7.339 2.608 1.00 5.05 C ATOM 62 CH2 TRP A 4 -5.097 -8.560 2.877 1.00 5.96 C ATOM 0 H TRP A 4 -8.820 -8.979 -0.731 1.00 3.05 H new ATOM 0 HA TRP A 4 -11.142 -7.159 -0.495 1.00 2.95 H new ATOM 0 HB2 TRP A 4 -10.088 -6.946 1.913 1.00 3.69 H new ATOM 0 HB3 TRP A 4 -11.148 -8.288 1.528 1.00 3.69 H new ATOM 0 HD1 TRP A 4 -10.088 -10.735 1.520 1.00 4.88 H new ATOM 0 HE1 TRP A 4 -7.812 -11.707 2.273 1.00 5.49 H new ATOM 0 HE3 TRP A 4 -7.524 -6.341 2.000 1.00 4.21 H new ATOM 0 HZ2 TRP A 4 -5.280 -10.688 2.964 1.00 6.06 H new ATOM 0 HZ3 TRP A 4 -5.169 -6.420 2.716 1.00 5.05 H new ATOM 0 HH2 TRP A 4 -4.062 -8.566 3.187 1.00 5.96 H new ATOM 73 N CYS A 5 -7.962 -6.537 -0.739 1.00 1.69 N ATOM 74 CA CYS A 5 -6.975 -5.484 -0.954 1.00 1.14 C ATOM 75 C CYS A 5 -7.400 -4.564 -2.095 1.00 0.86 C ATOM 76 O CYS A 5 -7.999 -3.510 -1.869 1.00 0.68 O ATOM 77 CB CYS A 5 -5.604 -6.092 -1.253 1.00 1.09 C ATOM 78 SG CYS A 5 -4.415 -5.956 0.121 1.00 1.14 S ATOM 0 H CYS A 5 -7.612 -7.482 -0.895 1.00 1.69 H new ATOM 0 HA CYS A 5 -6.908 -4.892 -0.041 1.00 1.14 H new ATOM 0 HB2 CYS A 5 -5.732 -7.145 -1.506 1.00 1.09 H new ATOM 0 HB3 CYS A 5 -5.185 -5.602 -2.132 1.00 1.09 H new ATOM 83 N TRP A 6 -7.091 -4.967 -3.326 1.00 0.95 N ATOM 84 CA TRP A 6 -7.447 -4.171 -4.494 1.00 0.86 C ATOM 85 C TRP A 6 -8.917 -3.769 -4.447 1.00 0.57 C ATOM 86 O TRP A 6 -9.291 -2.691 -4.910 1.00 0.56 O ATOM 87 CB TRP A 6 -7.154 -4.936 -5.777 1.00 1.11 C ATOM 88 CG TRP A 6 -7.921 -6.206 -5.882 1.00 1.53 C ATOM 89 CD1 TRP A 6 -7.486 -7.442 -5.535 1.00 2.18 C ATOM 90 CD2 TRP A 6 -9.257 -6.361 -6.358 1.00 2.18 C ATOM 91 NE1 TRP A 6 -8.468 -8.374 -5.778 1.00 3.07 N ATOM 92 CE2 TRP A 6 -9.570 -7.729 -6.285 1.00 3.13 C ATOM 93 CE3 TRP A 6 -10.215 -5.471 -6.844 1.00 2.38 C ATOM 94 CZ2 TRP A 6 -10.807 -8.231 -6.679 1.00 4.11 C ATOM 95 CZ3 TRP A 6 -11.445 -5.967 -7.235 1.00 3.40 C ATOM 96 CH2 TRP A 6 -11.731 -7.337 -7.151 1.00 4.20 C ATOM 0 H TRP A 6 -6.598 -5.835 -3.538 1.00 0.95 H new ATOM 0 HA TRP A 6 -6.839 -3.266 -4.482 1.00 0.86 H new ATOM 0 HB2 TRP A 6 -7.389 -4.304 -6.633 1.00 1.11 H new ATOM 0 HB3 TRP A 6 -6.088 -5.156 -5.827 1.00 1.11 H new ATOM 0 HD1 TRP A 6 -6.511 -7.663 -5.127 1.00 2.18 H new ATOM 0 HE1 TRP A 6 -8.391 -9.377 -5.610 1.00 3.07 H new ATOM 0 HE3 TRP A 6 -10.000 -4.415 -6.914 1.00 2.38 H new ATOM 0 HZ2 TRP A 6 -11.030 -9.286 -6.615 1.00 4.11 H new ATOM 0 HZ3 TRP A 6 -12.197 -5.289 -7.611 1.00 3.40 H new ATOM 0 HH2 TRP A 6 -12.700 -7.695 -7.465 1.00 4.20 H new ATOM 107 N TYR A 7 -9.744 -4.637 -3.871 1.00 0.53 N ATOM 108 CA TYR A 7 -11.170 -4.362 -3.749 1.00 0.52 C ATOM 109 C TYR A 7 -11.382 -3.050 -3.008 1.00 0.46 C ATOM 110 O TYR A 7 -12.144 -2.188 -3.445 1.00 0.63 O ATOM 111 CB TYR A 7 -11.872 -5.505 -3.008 1.00 0.77 C ATOM 112 CG TYR A 7 -13.336 -5.650 -3.357 1.00 1.25 C ATOM 113 CD1 TYR A 7 -13.773 -5.504 -4.665 1.00 2.15 C ATOM 114 CD2 TYR A 7 -14.279 -5.934 -2.376 1.00 1.59 C ATOM 115 CE1 TYR A 7 -15.111 -5.638 -4.990 1.00 2.81 C ATOM 116 CE2 TYR A 7 -15.617 -6.069 -2.693 1.00 2.18 C ATOM 117 CZ TYR A 7 -16.028 -5.920 -4.001 1.00 2.65 C ATOM 118 OH TYR A 7 -17.360 -6.055 -4.320 1.00 3.39 O ATOM 0 H TYR A 7 -9.451 -5.534 -3.483 1.00 0.53 H new ATOM 0 HA TYR A 7 -11.599 -4.281 -4.748 1.00 0.52 H new ATOM 0 HB2 TYR A 7 -11.360 -6.440 -3.234 1.00 0.77 H new ATOM 0 HB3 TYR A 7 -11.778 -5.341 -1.934 1.00 0.77 H new ATOM 0 HD1 TYR A 7 -13.057 -5.282 -5.443 1.00 2.15 H new ATOM 0 HD2 TYR A 7 -13.961 -6.051 -1.351 1.00 1.59 H new ATOM 0 HE1 TYR A 7 -15.435 -5.522 -6.014 1.00 2.81 H new ATOM 0 HE2 TYR A 7 -16.338 -6.290 -1.920 1.00 2.18 H new ATOM 0 HH TYR A 7 -17.872 -6.254 -3.509 1.00 3.39 H new ATOM 128 N THR A 8 -10.685 -2.906 -1.888 1.00 0.49 N ATOM 129 CA THR A 8 -10.769 -1.696 -1.080 1.00 0.58 C ATOM 130 C THR A 8 -10.399 -0.479 -1.921 1.00 0.50 C ATOM 131 O THR A 8 -10.935 0.613 -1.726 1.00 0.71 O ATOM 132 CB THR A 8 -9.836 -1.814 0.136 1.00 0.75 C ATOM 133 OG1 THR A 8 -10.372 -2.713 1.090 1.00 1.44 O ATOM 134 CG2 THR A 8 -9.576 -0.498 0.848 1.00 0.82 C ATOM 0 H THR A 8 -10.053 -3.615 -1.517 1.00 0.49 H new ATOM 0 HA THR A 8 -11.792 -1.573 -0.725 1.00 0.58 H new ATOM 0 HB THR A 8 -8.891 -2.172 -0.272 1.00 0.75 H new ATOM 0 HG1 THR A 8 -10.199 -3.634 0.805 1.00 1.44 H new ATOM 0 HG21 THR A 8 -8.909 -0.667 1.694 1.00 0.82 H new ATOM 0 HG22 THR A 8 -9.113 0.205 0.156 1.00 0.82 H new ATOM 0 HG23 THR A 8 -10.519 -0.086 1.207 1.00 0.82 H new ATOM 142 N LEU A 9 -9.474 -0.678 -2.854 1.00 0.36 N ATOM 143 CA LEU A 9 -9.021 0.398 -3.727 1.00 0.51 C ATOM 144 C LEU A 9 -10.004 0.635 -4.870 1.00 0.64 C ATOM 145 O LEU A 9 -10.272 1.777 -5.243 1.00 0.85 O ATOM 146 CB LEU A 9 -7.638 0.070 -4.290 1.00 0.70 C ATOM 147 CG LEU A 9 -6.487 0.186 -3.288 1.00 1.20 C ATOM 148 CD1 LEU A 9 -6.139 1.645 -3.039 1.00 1.80 C ATOM 149 CD2 LEU A 9 -6.850 -0.509 -1.983 1.00 2.06 C ATOM 0 H LEU A 9 -9.023 -1.577 -3.025 1.00 0.36 H new ATOM 0 HA LEU A 9 -8.963 1.311 -3.134 1.00 0.51 H new ATOM 0 HB2 LEU A 9 -7.655 -0.946 -4.685 1.00 0.70 H new ATOM 0 HB3 LEU A 9 -7.437 0.735 -5.130 1.00 0.70 H new ATOM 0 HG LEU A 9 -5.610 -0.306 -3.710 1.00 1.20 H new ATOM 0 HD11 LEU A 9 -5.319 1.706 -2.324 1.00 1.80 H new ATOM 0 HD12 LEU A 9 -5.839 2.113 -3.977 1.00 1.80 H new ATOM 0 HD13 LEU A 9 -7.010 2.163 -2.638 1.00 1.80 H new ATOM 0 HD21 LEU A 9 -6.022 -0.418 -1.280 1.00 2.06 H new ATOM 0 HD22 LEU A 9 -7.739 -0.044 -1.558 1.00 2.06 H new ATOM 0 HD23 LEU A 9 -7.049 -1.563 -2.175 1.00 2.06 H new ATOM 161 N ALA A 10 -10.534 -0.450 -5.425 1.00 0.62 N ATOM 162 CA ALA A 10 -11.483 -0.358 -6.529 1.00 0.86 C ATOM 163 C ALA A 10 -12.597 0.637 -6.219 1.00 1.01 C ATOM 164 O ALA A 10 -12.887 1.526 -7.019 1.00 1.28 O ATOM 165 CB ALA A 10 -12.068 -1.727 -6.840 1.00 0.88 C ATOM 0 H ALA A 10 -10.323 -1.403 -5.129 1.00 0.62 H new ATOM 0 HA ALA A 10 -10.944 0.003 -7.405 1.00 0.86 H new ATOM 0 HB1 ALA A 10 -12.774 -1.642 -7.666 1.00 0.88 H new ATOM 0 HB2 ALA A 10 -11.266 -2.411 -7.118 1.00 0.88 H new ATOM 0 HB3 ALA A 10 -12.584 -2.111 -5.960 1.00 0.88 H new ATOM 171 N MET A 11 -13.219 0.481 -5.055 1.00 0.97 N ATOM 172 CA MET A 11 -14.302 1.366 -4.643 1.00 1.25 C ATOM 173 C MET A 11 -13.794 2.790 -4.436 1.00 1.40 C ATOM 174 O MET A 11 -14.554 3.752 -4.545 1.00 1.84 O ATOM 175 CB MET A 11 -14.952 0.851 -3.358 1.00 1.39 C ATOM 176 CG MET A 11 -16.410 0.459 -3.530 1.00 2.07 C ATOM 177 SD MET A 11 -17.432 0.917 -2.118 1.00 2.63 S ATOM 178 CE MET A 11 -18.671 -0.375 -2.164 1.00 3.15 C ATOM 0 H MET A 11 -12.992 -0.250 -4.381 1.00 0.97 H new ATOM 0 HA MET A 11 -15.048 1.378 -5.438 1.00 1.25 H new ATOM 0 HB2 MET A 11 -14.392 -0.012 -2.998 1.00 1.39 H new ATOM 0 HB3 MET A 11 -14.879 1.621 -2.590 1.00 1.39 H new ATOM 0 HG2 MET A 11 -16.805 0.935 -4.427 1.00 2.07 H new ATOM 0 HG3 MET A 11 -16.475 -0.618 -3.685 1.00 2.07 H new ATOM 0 HE1 MET A 11 -19.379 -0.229 -1.349 1.00 3.15 H new ATOM 0 HE2 MET A 11 -19.201 -0.337 -3.116 1.00 3.15 H new ATOM 0 HE3 MET A 11 -18.188 -1.346 -2.056 1.00 3.15 H new ATOM 188 N CYS A 12 -12.505 2.917 -4.138 1.00 1.19 N ATOM 189 CA CYS A 12 -11.899 4.224 -3.917 1.00 1.37 C ATOM 190 C CYS A 12 -12.071 5.113 -5.144 1.00 1.77 C ATOM 191 O CYS A 12 -12.785 6.116 -5.103 1.00 2.20 O ATOM 192 CB CYS A 12 -10.413 4.074 -3.586 1.00 1.23 C ATOM 193 SG CYS A 12 -9.897 4.952 -2.074 1.00 1.13 S ATOM 0 H CYS A 12 -11.861 2.132 -4.044 1.00 1.19 H new ATOM 0 HA CYS A 12 -12.404 4.694 -3.073 1.00 1.37 H new ATOM 0 HB2 CYS A 12 -10.181 3.015 -3.476 1.00 1.23 H new ATOM 0 HB3 CYS A 12 -9.825 4.443 -4.426 1.00 1.23 H new ATOM 198 N GLY A 13 -11.412 4.739 -6.236 1.00 2.22 N ATOM 199 CA GLY A 13 -11.505 5.512 -7.459 1.00 2.68 C ATOM 200 C GLY A 13 -10.223 6.256 -7.774 1.00 2.90 C ATOM 201 O GLY A 13 -9.581 5.998 -8.792 1.00 3.39 O ATOM 0 H GLY A 13 -10.815 3.914 -6.295 1.00 2.22 H new ATOM 0 HA2 GLY A 13 -11.748 4.847 -8.288 1.00 2.68 H new ATOM 0 HA3 GLY A 13 -12.324 6.226 -7.372 1.00 2.68 H new ATOM 205 N ALA A 14 -9.849 7.182 -6.897 1.00 2.98 N ATOM 206 CA ALA A 14 -8.634 7.967 -7.086 1.00 3.53 C ATOM 207 C ALA A 14 -8.375 8.874 -5.887 1.00 3.27 C ATOM 208 O ALA A 14 -8.040 10.048 -6.047 1.00 3.62 O ATOM 209 CB ALA A 14 -8.733 8.789 -8.362 1.00 4.39 C ATOM 0 H ALA A 14 -10.369 7.407 -6.049 1.00 2.98 H new ATOM 0 HA ALA A 14 -7.794 7.278 -7.174 1.00 3.53 H new ATOM 0 HB1 ALA A 14 -7.820 9.370 -8.492 1.00 4.39 H new ATOM 0 HB2 ALA A 14 -8.863 8.123 -9.215 1.00 4.39 H new ATOM 0 HB3 ALA A 14 -9.586 9.464 -8.295 1.00 4.39 H new ATOM 215 N GLY A 15 -8.532 8.323 -4.688 1.00 3.16 N ATOM 216 CA GLY A 15 -8.310 9.097 -3.482 1.00 3.15 C ATOM 217 C GLY A 15 -6.931 8.874 -2.893 1.00 2.57 C ATOM 218 O GLY A 15 -6.323 7.825 -3.099 1.00 2.77 O ATOM 0 H GLY A 15 -8.809 7.354 -4.531 1.00 3.16 H new ATOM 0 HA2 GLY A 15 -8.439 10.156 -3.705 1.00 3.15 H new ATOM 0 HA3 GLY A 15 -9.065 8.833 -2.741 1.00 3.15 H new ATOM 222 N TYR A 16 -6.438 9.866 -2.157 1.00 2.43 N ATOM 223 CA TYR A 16 -5.121 9.773 -1.536 1.00 2.32 C ATOM 224 C TYR A 16 -5.194 10.026 -0.030 1.00 1.87 C ATOM 225 O TYR A 16 -4.177 10.292 0.612 1.00 2.48 O ATOM 226 CB TYR A 16 -4.163 10.773 -2.182 1.00 3.19 C ATOM 227 CG TYR A 16 -3.345 10.184 -3.308 1.00 4.03 C ATOM 228 CD1 TYR A 16 -3.962 9.557 -4.383 1.00 4.63 C ATOM 229 CD2 TYR A 16 -1.957 10.251 -3.295 1.00 4.58 C ATOM 230 CE1 TYR A 16 -3.219 9.014 -5.415 1.00 5.66 C ATOM 231 CE2 TYR A 16 -1.208 9.711 -4.324 1.00 5.66 C ATOM 232 CZ TYR A 16 -1.843 9.093 -5.380 1.00 6.16 C ATOM 233 OH TYR A 16 -1.100 8.554 -6.406 1.00 7.33 O ATOM 0 H TYR A 16 -6.929 10.741 -1.976 1.00 2.43 H new ATOM 0 HA TYR A 16 -4.750 8.760 -1.693 1.00 2.32 H new ATOM 0 HB2 TYR A 16 -4.736 11.618 -2.563 1.00 3.19 H new ATOM 0 HB3 TYR A 16 -3.489 11.163 -1.419 1.00 3.19 H new ATOM 0 HD1 TYR A 16 -5.040 9.493 -4.413 1.00 4.63 H new ATOM 0 HD2 TYR A 16 -1.456 10.732 -2.468 1.00 4.58 H new ATOM 0 HE1 TYR A 16 -3.714 8.530 -6.244 1.00 5.66 H new ATOM 0 HE2 TYR A 16 -0.130 9.773 -4.301 1.00 5.66 H new ATOM 0 HH TYR A 16 -0.147 8.695 -6.229 1.00 7.33 H new ATOM 243 N ASP A 17 -6.397 9.940 0.531 1.00 1.46 N ATOM 244 CA ASP A 17 -6.592 10.158 1.961 1.00 1.20 C ATOM 245 C ASP A 17 -8.072 10.093 2.322 1.00 1.19 C ATOM 246 O ASP A 17 -8.780 11.098 2.260 1.00 1.55 O ATOM 247 CB ASP A 17 -6.015 11.512 2.376 1.00 1.67 C ATOM 248 CG ASP A 17 -6.394 12.622 1.416 1.00 2.26 C ATOM 249 OD1 ASP A 17 -7.506 13.172 1.555 1.00 2.92 O ATOM 250 OD2 ASP A 17 -5.579 12.941 0.526 1.00 2.70 O ATOM 0 H ASP A 17 -7.251 9.721 0.018 1.00 1.46 H new ATOM 0 HA ASP A 17 -6.068 9.368 2.498 1.00 1.20 H new ATOM 0 HB2 ASP A 17 -6.369 11.764 3.376 1.00 1.67 H new ATOM 0 HB3 ASP A 17 -4.929 11.439 2.432 1.00 1.67 H new ATOM 255 N SER A 18 -8.535 8.905 2.698 1.00 1.48 N ATOM 256 CA SER A 18 -9.933 8.713 3.067 1.00 2.08 C ATOM 257 C SER A 18 -10.054 7.930 4.371 1.00 1.51 C ATOM 258 O SER A 18 -10.281 8.509 5.433 1.00 1.78 O ATOM 259 CB SER A 18 -10.684 7.989 1.949 1.00 2.99 C ATOM 260 OG SER A 18 -11.603 8.881 1.319 1.00 3.78 O ATOM 0 H SER A 18 -7.964 8.062 2.755 1.00 1.48 H new ATOM 0 HA SER A 18 -10.379 9.696 3.216 1.00 2.08 H new ATOM 0 HB2 SER A 18 -9.976 7.605 1.214 1.00 2.99 H new ATOM 0 HB3 SER A 18 -11.219 7.131 2.356 1.00 2.99 H new ATOM 265 N GLY A 19 -9.905 6.611 4.284 1.00 0.91 N ATOM 266 CA GLY A 19 -10.005 5.777 5.468 1.00 0.58 C ATOM 267 C GLY A 19 -9.552 4.350 5.222 1.00 0.47 C ATOM 268 O GLY A 19 -8.457 3.962 5.628 1.00 0.76 O ATOM 0 H GLY A 19 -9.717 6.107 3.418 1.00 0.91 H new ATOM 0 HA2 GLY A 19 -9.403 6.212 6.265 1.00 0.58 H new ATOM 0 HA3 GLY A 19 -11.038 5.771 5.816 1.00 0.58 H new ATOM 272 N THR A 20 -10.398 3.568 4.560 1.00 0.54 N ATOM 273 CA THR A 20 -10.084 2.176 4.266 1.00 0.59 C ATOM 274 C THR A 20 -8.879 2.068 3.337 1.00 0.47 C ATOM 275 O THR A 20 -7.910 1.372 3.640 1.00 0.57 O ATOM 276 CB THR A 20 -11.291 1.490 3.627 1.00 0.90 C ATOM 277 OG1 THR A 20 -12.494 2.118 4.030 1.00 1.07 O ATOM 278 CG2 THR A 20 -11.400 0.021 3.977 1.00 1.11 C ATOM 0 H THR A 20 -11.308 3.876 4.217 1.00 0.54 H new ATOM 0 HA THR A 20 -9.839 1.680 5.205 1.00 0.59 H new ATOM 0 HB THR A 20 -11.139 1.580 2.551 1.00 0.90 H new ATOM 0 HG1 THR A 20 -13.255 1.666 3.610 1.00 1.07 H new ATOM 0 HG21 THR A 20 -12.278 -0.405 3.491 1.00 1.11 H new ATOM 0 HG22 THR A 20 -10.507 -0.502 3.635 1.00 1.11 H new ATOM 0 HG23 THR A 20 -11.494 -0.090 5.057 1.00 1.11 H new ATOM 286 N CYS A 21 -8.950 2.755 2.204 1.00 0.52 N ATOM 287 CA CYS A 21 -7.870 2.732 1.226 1.00 0.61 C ATOM 288 C CYS A 21 -6.529 3.078 1.867 1.00 0.48 C ATOM 289 O CYS A 21 -5.634 2.238 1.952 1.00 0.66 O ATOM 290 CB CYS A 21 -8.168 3.709 0.087 1.00 0.85 C ATOM 291 SG CYS A 21 -9.811 3.488 -0.671 1.00 1.24 S ATOM 0 H CYS A 21 -9.746 3.336 1.939 1.00 0.52 H new ATOM 0 HA CYS A 21 -7.804 1.720 0.828 1.00 0.61 H new ATOM 0 HB2 CYS A 21 -8.089 4.728 0.466 1.00 0.85 H new ATOM 0 HB3 CYS A 21 -7.406 3.595 -0.684 1.00 0.85 H new ATOM 296 N ASP A 22 -6.393 4.324 2.310 1.00 0.34 N ATOM 297 CA ASP A 22 -5.157 4.791 2.933 1.00 0.44 C ATOM 298 C ASP A 22 -4.628 3.789 3.955 1.00 0.43 C ATOM 299 O ASP A 22 -3.425 3.724 4.208 1.00 0.67 O ATOM 300 CB ASP A 22 -5.381 6.148 3.603 1.00 0.61 C ATOM 301 CG ASP A 22 -4.266 7.132 3.307 1.00 1.06 C ATOM 302 OD1 ASP A 22 -3.315 6.754 2.592 1.00 1.39 O ATOM 303 OD2 ASP A 22 -4.345 8.281 3.791 1.00 1.67 O ATOM 0 H ASP A 22 -7.125 5.031 2.249 1.00 0.34 H new ATOM 0 HA ASP A 22 -4.410 4.894 2.146 1.00 0.44 H new ATOM 0 HB2 ASP A 22 -6.329 6.565 3.264 1.00 0.61 H new ATOM 0 HB3 ASP A 22 -5.462 6.009 4.681 1.00 0.61 H new ATOM 308 N TYR A 23 -5.529 3.010 4.544 1.00 0.36 N ATOM 309 CA TYR A 23 -5.138 2.019 5.538 1.00 0.52 C ATOM 310 C TYR A 23 -4.863 0.665 4.890 1.00 0.51 C ATOM 311 O TYR A 23 -3.717 0.217 4.830 1.00 0.64 O ATOM 312 CB TYR A 23 -6.223 1.875 6.607 1.00 0.74 C ATOM 313 CG TYR A 23 -5.694 1.388 7.938 1.00 1.01 C ATOM 314 CD1 TYR A 23 -4.562 1.959 8.505 1.00 1.38 C ATOM 315 CD2 TYR A 23 -6.322 0.356 8.622 1.00 1.36 C ATOM 316 CE1 TYR A 23 -4.071 1.516 9.718 1.00 1.68 C ATOM 317 CE2 TYR A 23 -5.838 -0.092 9.838 1.00 1.64 C ATOM 318 CZ TYR A 23 -4.712 0.491 10.380 1.00 1.66 C ATOM 319 OH TYR A 23 -4.226 0.048 11.589 1.00 2.01 O ATOM 0 H TYR A 23 -6.530 3.046 4.351 1.00 0.36 H new ATOM 0 HA TYR A 23 -4.218 2.366 6.009 1.00 0.52 H new ATOM 0 HB2 TYR A 23 -6.712 2.838 6.749 1.00 0.74 H new ATOM 0 HB3 TYR A 23 -6.984 1.181 6.251 1.00 0.74 H new ATOM 0 HD1 TYR A 23 -4.057 2.763 7.989 1.00 1.38 H new ATOM 0 HD2 TYR A 23 -7.202 -0.104 8.198 1.00 1.36 H new ATOM 0 HE1 TYR A 23 -3.189 1.971 10.145 1.00 1.68 H new ATOM 0 HE2 TYR A 23 -6.339 -0.894 10.360 1.00 1.64 H new ATOM 0 HH TYR A 23 -4.793 -0.678 11.923 1.00 2.01 H new ATOM 329 N MET A 24 -5.917 0.016 4.409 1.00 0.59 N ATOM 330 CA MET A 24 -5.797 -1.279 3.772 1.00 0.77 C ATOM 331 C MET A 24 -4.768 -1.249 2.646 1.00 0.65 C ATOM 332 O MET A 24 -3.939 -2.151 2.528 1.00 0.72 O ATOM 333 CB MET A 24 -7.158 -1.699 3.233 1.00 1.07 C ATOM 334 CG MET A 24 -7.955 -2.554 4.203 1.00 1.89 C ATOM 335 SD MET A 24 -8.283 -1.717 5.766 1.00 2.84 S ATOM 336 CE MET A 24 -10.044 -1.992 5.936 1.00 3.89 C ATOM 0 H MET A 24 -6.871 0.374 4.452 1.00 0.59 H new ATOM 0 HA MET A 24 -5.454 -2.003 4.512 1.00 0.77 H new ATOM 0 HB2 MET A 24 -7.735 -0.807 2.989 1.00 1.07 H new ATOM 0 HB3 MET A 24 -7.018 -2.252 2.304 1.00 1.07 H new ATOM 0 HG2 MET A 24 -8.901 -2.834 3.740 1.00 1.89 H new ATOM 0 HG3 MET A 24 -7.410 -3.478 4.398 1.00 1.89 H new ATOM 0 HE1 MET A 24 -10.515 -1.096 6.342 1.00 3.89 H new ATOM 0 HE2 MET A 24 -10.473 -2.217 4.960 1.00 3.89 H new ATOM 0 HE3 MET A 24 -10.218 -2.830 6.610 1.00 3.89 H new ATOM 346 N TYR A 25 -4.823 -0.205 1.825 1.00 0.67 N ATOM 347 CA TYR A 25 -3.890 -0.061 0.714 1.00 0.82 C ATOM 348 C TYR A 25 -2.452 -0.082 1.215 1.00 0.67 C ATOM 349 O TYR A 25 -1.683 -0.989 0.900 1.00 0.70 O ATOM 350 CB TYR A 25 -4.156 1.244 -0.034 1.00 1.04 C ATOM 351 CG TYR A 25 -3.503 1.312 -1.395 1.00 1.51 C ATOM 352 CD1 TYR A 25 -3.586 0.246 -2.282 1.00 1.93 C ATOM 353 CD2 TYR A 25 -2.801 2.444 -1.793 1.00 1.87 C ATOM 354 CE1 TYR A 25 -2.987 0.306 -3.527 1.00 2.36 C ATOM 355 CE2 TYR A 25 -2.201 2.511 -3.036 1.00 2.36 C ATOM 356 CZ TYR A 25 -2.297 1.439 -3.900 1.00 2.49 C ATOM 357 OH TYR A 25 -1.701 1.502 -5.139 1.00 3.00 O ATOM 0 H TYR A 25 -5.502 0.552 1.908 1.00 0.67 H new ATOM 0 HA TYR A 25 -4.037 -0.900 0.034 1.00 0.82 H new ATOM 0 HB2 TYR A 25 -5.232 1.372 -0.151 1.00 1.04 H new ATOM 0 HB3 TYR A 25 -3.800 2.078 0.571 1.00 1.04 H new ATOM 0 HD1 TYR A 25 -4.127 -0.644 -1.995 1.00 1.93 H new ATOM 0 HD2 TYR A 25 -2.723 3.285 -1.120 1.00 1.87 H new ATOM 0 HE1 TYR A 25 -3.060 -0.532 -4.204 1.00 2.36 H new ATOM 0 HE2 TYR A 25 -1.660 3.398 -3.330 1.00 2.36 H new ATOM 0 HH TYR A 25 -1.257 2.369 -5.245 1.00 3.00 H new ATOM 367 N SER A 26 -2.100 0.930 2.001 1.00 0.66 N ATOM 368 CA SER A 26 -0.752 1.041 2.556 1.00 0.76 C ATOM 369 C SER A 26 -0.285 -0.290 3.141 1.00 0.64 C ATOM 370 O SER A 26 0.779 -0.796 2.784 1.00 0.98 O ATOM 371 CB SER A 26 -0.711 2.124 3.634 1.00 0.92 C ATOM 372 OG SER A 26 -0.587 3.414 3.059 1.00 1.33 O ATOM 0 H SER A 26 -2.729 1.687 2.269 1.00 0.66 H new ATOM 0 HA SER A 26 -0.077 1.315 1.745 1.00 0.76 H new ATOM 0 HB2 SER A 26 -1.619 2.077 4.236 1.00 0.92 H new ATOM 0 HB3 SER A 26 0.127 1.940 4.306 1.00 0.92 H new ATOM 0 HG SER A 26 -1.414 3.919 3.206 1.00 1.33 H new ATOM 378 N HIS A 27 -1.088 -0.853 4.039 1.00 0.38 N ATOM 379 CA HIS A 27 -0.755 -2.125 4.669 1.00 0.53 C ATOM 380 C HIS A 27 -0.604 -3.225 3.623 1.00 0.44 C ATOM 381 O HIS A 27 0.245 -4.106 3.752 1.00 0.56 O ATOM 382 CB HIS A 27 -1.834 -2.515 5.682 1.00 0.80 C ATOM 383 CG HIS A 27 -1.528 -2.080 7.082 1.00 1.28 C ATOM 384 ND1 HIS A 27 -1.971 -0.886 7.613 1.00 1.97 N ATOM 385 CD2 HIS A 27 -0.821 -2.688 8.065 1.00 1.90 C ATOM 386 CE1 HIS A 27 -1.548 -0.779 8.860 1.00 2.28 C ATOM 387 NE2 HIS A 27 -0.850 -1.858 9.159 1.00 2.22 N ATOM 0 H HIS A 27 -1.973 -0.449 4.346 1.00 0.38 H new ATOM 0 HA HIS A 27 0.196 -2.007 5.189 1.00 0.53 H new ATOM 0 HB2 HIS A 27 -2.784 -2.078 5.374 1.00 0.80 H new ATOM 0 HB3 HIS A 27 -1.961 -3.597 5.666 1.00 0.80 H new ATOM 0 HD2 HIS A 27 -0.327 -3.646 8.000 1.00 1.90 H new ATOM 0 HE1 HIS A 27 -1.741 0.052 9.523 1.00 2.28 H new ATOM 0 HE2 HIS A 27 -0.404 -2.045 10.057 1.00 2.22 H new ATOM 396 N CYS A 28 -1.434 -3.165 2.587 1.00 0.44 N ATOM 397 CA CYS A 28 -1.392 -4.155 1.517 1.00 0.55 C ATOM 398 C CYS A 28 0.026 -4.309 0.979 1.00 0.55 C ATOM 399 O CYS A 28 0.432 -5.396 0.568 1.00 0.81 O ATOM 400 CB CYS A 28 -2.339 -3.756 0.384 1.00 0.70 C ATOM 401 SG CYS A 28 -2.774 -5.124 -0.739 1.00 0.99 S ATOM 0 H CYS A 28 -2.143 -2.442 2.466 1.00 0.44 H new ATOM 0 HA CYS A 28 -1.714 -5.112 1.928 1.00 0.55 H new ATOM 0 HB2 CYS A 28 -3.254 -3.350 0.816 1.00 0.70 H new ATOM 0 HB3 CYS A 28 -1.878 -2.957 -0.196 1.00 0.70 H new ATOM 406 N PHE A 29 0.775 -3.212 0.985 1.00 0.57 N ATOM 407 CA PHE A 29 2.150 -3.220 0.499 1.00 0.80 C ATOM 408 C PHE A 29 3.132 -3.084 1.654 1.00 1.35 C ATOM 409 O PHE A 29 3.840 -4.029 2.002 1.00 2.07 O ATOM 410 CB PHE A 29 2.365 -2.089 -0.507 1.00 1.15 C ATOM 411 CG PHE A 29 2.099 -2.491 -1.930 1.00 1.54 C ATOM 412 CD1 PHE A 29 2.912 -3.417 -2.565 1.00 1.95 C ATOM 413 CD2 PHE A 29 1.037 -1.943 -2.631 1.00 2.07 C ATOM 414 CE1 PHE A 29 2.669 -3.790 -3.874 1.00 2.52 C ATOM 415 CE2 PHE A 29 0.790 -2.312 -3.940 1.00 2.69 C ATOM 416 CZ PHE A 29 1.609 -3.233 -4.563 1.00 2.80 C ATOM 0 H PHE A 29 0.453 -2.305 1.322 1.00 0.57 H new ATOM 0 HA PHE A 29 2.329 -4.174 0.003 1.00 0.80 H new ATOM 0 HB2 PHE A 29 1.715 -1.254 -0.247 1.00 1.15 H new ATOM 0 HB3 PHE A 29 3.391 -1.731 -0.425 1.00 1.15 H new ATOM 0 HD1 PHE A 29 3.744 -3.852 -2.031 1.00 1.95 H new ATOM 0 HD2 PHE A 29 0.395 -1.220 -2.150 1.00 2.07 H new ATOM 0 HE1 PHE A 29 3.307 -4.516 -4.357 1.00 2.52 H new ATOM 0 HE2 PHE A 29 -0.043 -1.880 -4.475 1.00 2.69 H new ATOM 0 HZ PHE A 29 1.421 -3.518 -5.588 1.00 2.80 H new ATOM 426 N GLY A 30 3.163 -1.899 2.242 1.00 1.83 N ATOM 427 CA GLY A 30 4.058 -1.642 3.356 1.00 2.60 C ATOM 428 C GLY A 30 5.518 -1.749 2.965 1.00 3.07 C ATOM 429 O GLY A 30 5.852 -2.350 1.943 1.00 3.23 O ATOM 0 H GLY A 30 2.583 -1.106 1.968 1.00 1.83 H new ATOM 0 HA2 GLY A 30 3.863 -0.645 3.751 1.00 2.60 H new ATOM 0 HA3 GLY A 30 3.847 -2.350 4.158 1.00 2.60 H new ATOM 433 N ILE A 31 6.393 -1.164 3.777 1.00 3.82 N ATOM 434 CA ILE A 31 7.824 -1.196 3.508 1.00 4.58 C ATOM 435 C ILE A 31 8.627 -1.288 4.801 1.00 5.10 C ATOM 436 O ILE A 31 9.415 -0.396 5.118 1.00 5.86 O ATOM 437 CB ILE A 31 8.280 0.050 2.724 1.00 5.44 C ATOM 438 CG1 ILE A 31 7.757 1.323 3.395 1.00 5.76 C ATOM 439 CG2 ILE A 31 7.807 -0.031 1.280 1.00 5.90 C ATOM 440 CD1 ILE A 31 6.274 1.548 3.199 1.00 6.75 C ATOM 0 H ILE A 31 6.135 -0.662 4.627 1.00 3.82 H new ATOM 0 HA ILE A 31 8.009 -2.084 2.904 1.00 4.58 H new ATOM 0 HB ILE A 31 9.369 0.085 2.726 1.00 5.44 H new ATOM 0 HG12 ILE A 31 7.970 1.274 4.463 1.00 5.76 H new ATOM 0 HG13 ILE A 31 8.301 2.181 3.000 1.00 5.76 H new ATOM 0 HG21 ILE A 31 8.137 0.856 0.739 1.00 5.90 H new ATOM 0 HG22 ILE A 31 8.226 -0.920 0.809 1.00 5.90 H new ATOM 0 HG23 ILE A 31 6.719 -0.087 1.256 1.00 5.90 H new ATOM 0 HD11 ILE A 31 5.976 2.468 3.702 1.00 6.75 H new ATOM 0 HD12 ILE A 31 6.056 1.630 2.134 1.00 6.75 H new ATOM 0 HD13 ILE A 31 5.720 0.709 3.619 1.00 6.75 H new ATOM 452 N LYS A 32 8.426 -2.374 5.542 1.00 5.03 N ATOM 453 CA LYS A 32 9.132 -2.594 6.801 1.00 5.84 C ATOM 454 C LYS A 32 9.166 -1.324 7.651 1.00 6.27 C ATOM 455 O LYS A 32 10.219 -0.933 8.156 1.00 6.84 O ATOM 456 CB LYS A 32 10.557 -3.080 6.535 1.00 6.18 C ATOM 457 CG LYS A 32 10.695 -3.923 5.275 1.00 6.74 C ATOM 458 CD LYS A 32 11.295 -3.123 4.131 1.00 7.41 C ATOM 459 CE LYS A 32 11.157 -3.856 2.807 1.00 8.08 C ATOM 460 NZ LYS A 32 11.348 -2.946 1.644 1.00 8.71 N ATOM 0 H LYS A 32 7.776 -3.119 5.291 1.00 5.03 H new ATOM 0 HA LYS A 32 8.589 -3.360 7.355 1.00 5.84 H new ATOM 0 HB2 LYS A 32 11.217 -2.216 6.456 1.00 6.18 H new ATOM 0 HB3 LYS A 32 10.897 -3.664 7.390 1.00 6.18 H new ATOM 0 HG2 LYS A 32 11.323 -4.789 5.483 1.00 6.74 H new ATOM 0 HG3 LYS A 32 9.716 -4.302 4.981 1.00 6.74 H new ATOM 0 HD2 LYS A 32 10.801 -2.154 4.065 1.00 7.41 H new ATOM 0 HD3 LYS A 32 12.349 -2.930 4.333 1.00 7.41 H new ATOM 0 HE2 LYS A 32 11.889 -4.662 2.761 1.00 8.08 H new ATOM 0 HE3 LYS A 32 10.171 -4.317 2.749 1.00 8.08 H new ATOM 0 HZ1 LYS A 32 11.246 -3.485 0.761 1.00 8.71 H new ATOM 0 HZ2 LYS A 32 10.634 -2.191 1.673 1.00 8.71 H new ATOM 0 HZ3 LYS A 32 12.298 -2.525 1.685 1.00 8.71 H new ATOM 474 N HIS A 33 8.010 -0.686 7.806 1.00 6.34 N ATOM 475 CA HIS A 33 7.912 0.537 8.595 1.00 7.06 C ATOM 476 C HIS A 33 6.769 0.445 9.601 1.00 7.27 C ATOM 477 O HIS A 33 6.150 1.450 9.948 1.00 7.87 O ATOM 478 CB HIS A 33 7.706 1.744 7.679 1.00 7.69 C ATOM 479 CG HIS A 33 8.819 2.744 7.748 1.00 8.14 C ATOM 480 ND1 HIS A 33 10.152 2.392 7.693 1.00 8.85 N ATOM 481 CD2 HIS A 33 8.793 4.093 7.867 1.00 8.27 C ATOM 482 CE1 HIS A 33 10.896 3.481 7.776 1.00 9.33 C ATOM 483 NE2 HIS A 33 10.096 4.525 7.881 1.00 9.02 N ATOM 0 H HIS A 33 7.129 -0.995 7.396 1.00 6.34 H new ATOM 0 HA HIS A 33 8.845 0.662 9.144 1.00 7.06 H new ATOM 0 HB2 HIS A 33 7.604 1.396 6.651 1.00 7.69 H new ATOM 0 HB3 HIS A 33 6.770 2.235 7.944 1.00 7.69 H new ATOM 0 HD2 HIS A 33 7.912 4.713 7.938 1.00 8.27 H new ATOM 0 HE1 HIS A 33 11.975 3.511 7.761 1.00 9.33 H new ATOM 0 HE2 HIS A 33 10.397 5.496 7.960 1.00 9.02 H new ATOM 492 N HIS A 34 6.493 -0.771 10.066 1.00 7.06 N ATOM 493 CA HIS A 34 5.424 -0.996 11.033 1.00 7.55 C ATOM 494 C HIS A 34 5.949 -0.879 12.461 1.00 8.06 C ATOM 495 O HIS A 34 7.128 -1.120 12.721 1.00 8.01 O ATOM 496 CB HIS A 34 4.799 -2.375 10.817 1.00 7.41 C ATOM 497 CG HIS A 34 4.368 -2.621 9.404 1.00 7.42 C ATOM 498 ND1 HIS A 34 4.709 -3.758 8.700 1.00 7.57 N ATOM 499 CD2 HIS A 34 3.619 -1.870 8.561 1.00 7.64 C ATOM 500 CE1 HIS A 34 4.189 -3.695 7.487 1.00 7.85 C ATOM 501 NE2 HIS A 34 3.524 -2.560 7.377 1.00 7.90 N ATOM 0 H HIS A 34 6.995 -1.615 9.789 1.00 7.06 H new ATOM 0 HA HIS A 34 4.662 -0.231 10.883 1.00 7.55 H new ATOM 0 HB2 HIS A 34 5.518 -3.141 11.108 1.00 7.41 H new ATOM 0 HB3 HIS A 34 3.937 -2.481 11.475 1.00 7.41 H new ATOM 0 HD2 HIS A 34 3.179 -0.908 8.779 1.00 7.64 H new ATOM 0 HE1 HIS A 34 4.291 -4.445 6.716 1.00 7.85 H new ATOM 0 HE2 HIS A 34 3.021 -2.246 6.547 1.00 7.90 H new ATOM 510 N SER A 35 5.066 -0.510 13.383 1.00 8.79 N ATOM 511 CA SER A 35 5.440 -0.361 14.785 1.00 9.54 C ATOM 512 C SER A 35 6.103 -1.632 15.308 1.00 10.19 C ATOM 513 O SER A 35 5.425 -2.578 15.708 1.00 10.62 O ATOM 514 CB SER A 35 4.212 -0.027 15.633 1.00 10.04 C ATOM 515 OG SER A 35 3.269 -1.084 15.605 1.00 10.36 O ATOM 0 H SER A 35 4.086 -0.309 13.185 1.00 8.79 H new ATOM 0 HA SER A 35 6.155 0.459 14.858 1.00 9.54 H new ATOM 0 HB2 SER A 35 4.518 0.164 16.662 1.00 10.04 H new ATOM 0 HB3 SER A 35 3.749 0.888 15.263 1.00 10.04 H new ATOM 0 HG SER A 35 3.737 -1.942 15.679 1.00 10.36 H new ATOM 521 N SER A 36 7.433 -1.646 15.301 1.00 10.46 N ATOM 522 CA SER A 36 8.186 -2.801 15.776 1.00 11.28 C ATOM 523 C SER A 36 9.673 -2.476 15.874 1.00 11.90 C ATOM 524 O SER A 36 10.255 -2.503 16.960 1.00 12.39 O ATOM 525 CB SER A 36 7.974 -3.994 14.842 1.00 11.63 C ATOM 526 OG SER A 36 7.009 -4.889 15.368 1.00 11.75 O ATOM 0 H SER A 36 8.010 -0.872 14.972 1.00 10.46 H new ATOM 0 HA SER A 36 7.821 -3.058 16.770 1.00 11.28 H new ATOM 0 HB2 SER A 36 7.651 -3.640 13.863 1.00 11.63 H new ATOM 0 HB3 SER A 36 8.919 -4.518 14.696 1.00 11.63 H new ATOM 0 HG SER A 36 6.209 -4.389 15.634 1.00 11.75 H new ATOM 532 N GLY A 37 10.283 -2.170 14.735 1.00 12.07 N ATOM 533 CA GLY A 37 11.697 -1.845 14.714 1.00 12.84 C ATOM 534 C GLY A 37 12.291 -1.937 13.322 1.00 13.27 C ATOM 535 O GLY A 37 11.745 -2.613 12.450 1.00 13.38 O ATOM 0 H GLY A 37 9.823 -2.141 13.825 1.00 12.07 H new ATOM 0 HA2 GLY A 37 11.841 -0.836 15.101 1.00 12.84 H new ATOM 0 HA3 GLY A 37 12.232 -2.522 15.380 1.00 12.84 H new ATOM 539 N SER A 38 13.411 -1.254 13.113 1.00 13.68 N ATOM 540 CA SER A 38 14.080 -1.260 11.817 1.00 14.29 C ATOM 541 C SER A 38 14.633 -2.645 11.497 1.00 14.83 C ATOM 542 O SER A 38 14.412 -3.600 12.242 1.00 15.12 O ATOM 543 CB SER A 38 15.208 -0.229 11.796 1.00 14.70 C ATOM 544 OG SER A 38 14.813 0.948 11.112 1.00 14.95 O ATOM 0 H SER A 38 13.875 -0.689 13.824 1.00 13.68 H new ATOM 0 HA SER A 38 13.345 -0.998 11.056 1.00 14.29 H new ATOM 0 HB2 SER A 38 15.496 0.020 12.817 1.00 14.70 H new ATOM 0 HB3 SER A 38 16.086 -0.657 11.312 1.00 14.70 H new ATOM 0 HG SER A 38 15.552 1.592 11.115 1.00 14.95 H new ATOM 550 N SER A 39 15.353 -2.747 10.386 1.00 15.11 N ATOM 551 CA SER A 39 15.939 -4.015 9.967 1.00 15.78 C ATOM 552 C SER A 39 17.165 -4.352 10.807 1.00 16.45 C ATOM 553 O SER A 39 17.196 -5.368 11.501 1.00 17.13 O ATOM 554 CB SER A 39 16.320 -3.959 8.488 1.00 15.99 C ATOM 555 OG SER A 39 15.185 -4.143 7.660 1.00 16.04 O ATOM 0 H SER A 39 15.545 -1.966 9.758 1.00 15.11 H new ATOM 0 HA SER A 39 15.194 -4.797 10.115 1.00 15.78 H new ATOM 0 HB2 SER A 39 16.784 -2.998 8.265 1.00 15.99 H new ATOM 0 HB3 SER A 39 17.061 -4.729 8.271 1.00 15.99 H new ATOM 0 HG SER A 39 15.456 -4.101 6.719 1.00 16.04 H new ATOM 561 N SER A 40 18.176 -3.492 10.741 1.00 16.39 N ATOM 562 CA SER A 40 19.405 -3.699 11.497 1.00 17.15 C ATOM 563 C SER A 40 20.152 -2.383 11.695 1.00 17.58 C ATOM 564 O SER A 40 21.217 -2.170 11.117 1.00 18.09 O ATOM 565 CB SER A 40 20.305 -4.707 10.780 1.00 17.23 C ATOM 566 OG SER A 40 20.851 -4.154 9.595 1.00 16.99 O ATOM 0 H SER A 40 18.168 -2.646 10.172 1.00 16.39 H new ATOM 0 HA SER A 40 19.137 -4.094 12.477 1.00 17.15 H new ATOM 0 HB2 SER A 40 21.111 -5.016 11.445 1.00 17.23 H new ATOM 0 HB3 SER A 40 19.732 -5.602 10.537 1.00 17.23 H new ATOM 0 HG SER A 40 21.435 -3.401 9.824 1.00 16.99 H new ATOM 572 N TYR A 41 19.586 -1.506 12.516 1.00 17.50 N ATOM 573 CA TYR A 41 20.200 -0.212 12.792 1.00 18.04 C ATOM 574 C TYR A 41 20.846 -0.201 14.173 1.00 18.43 C ATOM 575 O TYR A 41 20.332 -0.808 15.114 1.00 18.38 O ATOM 576 CB TYR A 41 19.158 0.904 12.694 1.00 17.93 C ATOM 577 CG TYR A 41 19.735 2.237 12.273 1.00 18.01 C ATOM 578 CD1 TYR A 41 20.564 2.958 13.124 1.00 18.43 C ATOM 579 CD2 TYR A 41 19.451 2.775 11.023 1.00 17.81 C ATOM 580 CE1 TYR A 41 21.093 4.176 12.742 1.00 18.66 C ATOM 581 CE2 TYR A 41 19.976 3.993 10.634 1.00 18.05 C ATOM 582 CZ TYR A 41 20.796 4.689 11.497 1.00 18.48 C ATOM 583 OH TYR A 41 21.321 5.902 11.114 1.00 18.86 O ATOM 0 H TYR A 41 18.704 -1.667 13.002 1.00 17.50 H new ATOM 0 HA TYR A 41 20.976 -0.040 12.046 1.00 18.04 H new ATOM 0 HB2 TYR A 41 18.388 0.609 11.981 1.00 17.93 H new ATOM 0 HB3 TYR A 41 18.669 1.019 13.661 1.00 17.93 H new ATOM 0 HD1 TYR A 41 20.799 2.560 14.100 1.00 18.43 H new ATOM 0 HD2 TYR A 41 18.809 2.232 10.345 1.00 17.81 H new ATOM 0 HE1 TYR A 41 21.736 4.724 13.415 1.00 18.66 H new ATOM 0 HE2 TYR A 41 19.745 4.397 9.660 1.00 18.05 H new ATOM 0 HH TYR A 41 21.016 6.119 10.209 1.00 18.86 H new ATOM 593 N HIS A 42 21.975 0.488 14.288 1.00 18.95 N ATOM 594 CA HIS A 42 22.693 0.575 15.554 1.00 19.51 C ATOM 595 C HIS A 42 22.945 -0.815 16.130 1.00 19.81 C ATOM 596 O HIS A 42 22.183 -1.300 16.967 1.00 19.95 O ATOM 597 CB HIS A 42 21.903 1.418 16.557 1.00 19.72 C ATOM 598 CG HIS A 42 22.754 2.374 17.334 1.00 19.88 C ATOM 599 ND1 HIS A 42 23.802 1.969 18.134 1.00 20.27 N ATOM 600 CD2 HIS A 42 22.708 3.725 17.432 1.00 19.85 C ATOM 601 CE1 HIS A 42 24.365 3.029 18.690 1.00 20.46 C ATOM 602 NE2 HIS A 42 23.720 4.104 18.280 1.00 20.21 N ATOM 0 H HIS A 42 22.413 0.995 13.519 1.00 18.95 H new ATOM 0 HA HIS A 42 23.654 1.053 15.366 1.00 19.51 H new ATOM 0 HB2 HIS A 42 21.135 1.978 16.024 1.00 19.72 H new ATOM 0 HB3 HIS A 42 21.389 0.754 17.252 1.00 19.72 H new ATOM 0 HD2 HIS A 42 22.007 4.381 16.936 1.00 19.85 H new ATOM 0 HE1 HIS A 42 25.209 3.016 19.364 1.00 20.46 H new ATOM 0 HE2 HIS A 42 23.938 5.063 18.550 1.00 20.21 H new ATOM 611 N CYS A 43 24.020 -1.450 15.674 1.00 20.02 N ATOM 612 CA CYS A 43 24.376 -2.784 16.142 1.00 20.46 C ATOM 613 C CYS A 43 24.654 -2.780 17.642 1.00 20.82 C ATOM 614 O CYS A 43 24.693 -3.833 18.278 1.00 21.10 O ATOM 615 CB CYS A 43 25.601 -3.301 15.386 1.00 20.77 C ATOM 616 SG CYS A 43 26.162 -4.929 15.920 1.00 20.91 S ATOM 0 H CYS A 43 24.660 -1.062 14.981 1.00 20.02 H new ATOM 0 HA CYS A 43 23.532 -3.446 15.950 1.00 20.46 H new ATOM 0 HB2 CYS A 43 25.368 -3.340 14.322 1.00 20.77 H new ATOM 0 HB3 CYS A 43 26.417 -2.589 15.508 1.00 20.77 H new TER 621 CYS A 43 HETATM 622 C1 NAG A 44 -12.271 8.365 0.080 1.00 4.57 C HETATM 623 C2 NAG A 44 -13.789 8.390 0.264 1.00 5.57 C HETATM 624 C3 NAG A 44 -14.476 8.790 -1.040 1.00 6.32 C HETATM 625 C4 NAG A 44 -14.110 10.218 -1.432 1.00 6.42 C HETATM 626 C5 NAG A 44 -12.619 10.466 -1.210 1.00 5.83 C HETATM 627 C6 NAG A 44 -12.333 11.234 0.065 1.00 6.33 C HETATM 628 C7 NAG A 44 -14.049 6.023 -0.101 1.00 6.82 C HETATM 629 C8 NAG A 44 -14.559 4.680 0.395 1.00 7.69 C HETATM 630 N2 NAG A 44 -14.253 7.080 0.678 1.00 6.12 N HETATM 631 O3 NAG A 44 -15.883 8.702 -0.873 1.00 6.77 O HETATM 632 O4 NAG A 44 -14.430 10.435 -2.797 1.00 6.95 O HETATM 633 O5 NAG A 44 -11.877 9.164 -1.129 1.00 4.92 O HETATM 634 O6 NAG A 44 -12.341 12.636 -0.165 1.00 6.78 O HETATM 635 O7 NAG A 44 -13.474 6.097 -1.187 1.00 7.06 O HETATM 0 HO6 NAG A 44 -12.155 13.106 0.675 1.00 6.78 H new HETATM 0 HO4 NAG A 44 -14.195 11.353 -3.046 1.00 6.95 H new HETATM 0 HO3 NAG A 44 -16.328 8.960 -1.707 1.00 6.77 H new HETATM 0 HN2 NAG A 44 -14.737 6.970 1.569 1.00 6.12 H new HETATM 0 H83 NAG A 44 -14.080 4.437 1.343 1.00 7.69 H new HETATM 0 H82 NAG A 44 -15.639 4.730 0.536 1.00 7.69 H new HETATM 0 H81 NAG A 44 -14.325 3.908 -0.338 1.00 7.69 H new HETATM 0 H62 NAG A 44 -13.079 10.983 0.819 1.00 6.33 H new HETATM 0 H61 NAG A 44 -11.364 10.934 0.463 1.00 6.33 H new HETATM 0 H5 NAG A 44 -12.287 11.060 -2.061 1.00 5.83 H new HETATM 0 H4 NAG A 44 -14.678 10.909 -0.809 1.00 6.42 H new HETATM 0 H3 NAG A 44 -14.144 8.115 -1.828 1.00 6.32 H new HETATM 0 H2 NAG A 44 -14.037 9.123 1.031 1.00 5.57 H new HETATM 650 C1 NAG A 45 27.513 -5.319 14.792 1.00 21.52 C HETATM 651 C2 NAG A 45 28.759 -5.952 15.404 1.00 21.83 C HETATM 652 C3 NAG A 45 29.767 -6.290 14.308 1.00 22.45 C HETATM 653 C4 NAG A 45 29.146 -7.211 13.264 1.00 22.86 C HETATM 654 C5 NAG A 45 27.886 -6.578 12.681 1.00 22.57 C HETATM 655 C6 NAG A 45 27.172 -7.484 11.697 1.00 23.05 C HETATM 656 C7 NAG A 45 29.786 -3.844 15.974 1.00 21.59 C HETATM 657 C8 NAG A 45 30.404 -2.949 17.036 1.00 21.51 C HETATM 658 N2 NAG A 45 29.359 -5.043 16.361 1.00 21.61 N HETATM 659 O3 NAG A 45 30.889 -6.937 14.889 1.00 22.79 O HETATM 660 O4 NAG A 45 30.082 -7.456 12.224 1.00 23.54 O HETATM 661 O5 NAG A 45 26.915 -6.243 13.774 1.00 21.93 O HETATM 662 O6 NAG A 45 26.435 -6.731 10.745 1.00 23.26 O HETATM 663 O7 NAG A 45 29.698 -3.447 14.813 1.00 21.74 O HETATM 0 HO6 NAG A 45 25.986 -7.340 10.122 1.00 23.26 H new HETATM 0 HO4 NAG A 45 30.030 -8.396 11.952 1.00 23.54 H new HETATM 0 HO3 NAG A 45 31.538 -7.158 14.189 1.00 22.79 H new HETATM 0 HN2 NAG A 45 29.454 -5.324 17.337 1.00 21.61 H new HETATM 0 H83 NAG A 45 29.672 -2.757 17.821 1.00 21.51 H new HETATM 0 H82 NAG A 45 31.276 -3.443 17.466 1.00 21.51 H new HETATM 0 H81 NAG A 45 30.708 -2.005 16.584 1.00 21.51 H new HETATM 0 H62 NAG A 45 27.900 -8.112 11.183 1.00 23.05 H new HETATM 0 H61 NAG A 45 26.499 -8.152 12.236 1.00 23.05 H new HETATM 0 H5 NAG A 45 28.218 -5.682 12.157 1.00 22.57 H new HETATM 0 H4 NAG A 45 28.878 -8.153 13.742 1.00 22.86 H new HETATM 0 H3 NAG A 45 30.073 -5.365 13.820 1.00 22.45 H new HETATM 0 H2 NAG A 45 28.471 -6.870 15.917 1.00 21.83 H new