USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 482 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 24 HIS HE2 : A 24 HIS NE2 : A1062 ZNZN :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A1062 ZNZN :(H bumps) USER MOD Set 1.1: A 14 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 15 HIS : no HD1:sc= -2.85! C(o=-2.9!,f=-2.6!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.101 USER MOD Single : A 12 TYR OH : rot 111:sc= -0.264 USER MOD Single : A 17 SER OG : rot 180:sc= 0.381 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 105:sc= 0.931 USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 69:sc= 0.458 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= 0 K(o=0,f=-1.5) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= -0.017 USER MOD Single : A 39 GLN : amide:sc= -1.89 K(o=-1.9,f=-9.1!) USER MOD Single : A 40 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.405) USER MOD Single : A 42 MET CE :methyl -157:sc= -5.29! (180deg=-8.42!) USER MOD Single : A 45 GLN : amide:sc=-0.00878 X(o=-0.0088,f=-0.17) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 125:sc= -0.0497 (180deg=-0.614) USER MOD Single : A 53 THR OG1 : rot 88:sc= 0.169 USER MOD Single : A 54 THR OG1 : rot -88:sc= -0.855 USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 GLN : amide:sc= -0.333 K(o=-0.33,f=-3.6!) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -1.820 9.425 -17.411 1.00 0.00 N ATOM 2 CA MET A 1 -2.598 8.540 -16.496 1.00 0.00 C ATOM 3 C MET A 1 -3.239 9.371 -15.372 1.00 0.00 C ATOM 4 O MET A 1 -2.597 9.654 -14.380 1.00 0.00 O ATOM 5 CB MET A 1 -1.571 7.563 -15.922 1.00 0.00 C ATOM 6 CG MET A 1 -2.296 6.401 -15.241 1.00 0.00 C ATOM 7 SD MET A 1 -1.284 4.905 -15.357 1.00 0.00 S ATOM 8 CE MET A 1 -2.491 3.880 -16.233 1.00 0.00 C ATOM 0 H1 MET A 1 -1.392 8.853 -18.166 1.00 0.00 H new ATOM 0 H2 MET A 1 -2.455 10.134 -17.831 1.00 0.00 H new ATOM 0 H3 MET A 1 -1.071 9.907 -16.874 1.00 0.00 H new ATOM 0 HA MET A 1 -3.408 8.024 -17.011 1.00 0.00 H new ATOM 0 HB2 MET A 1 -0.927 7.188 -16.717 1.00 0.00 H new ATOM 0 HB3 MET A 1 -0.928 8.074 -15.205 1.00 0.00 H new ATOM 0 HG2 MET A 1 -2.489 6.642 -14.196 1.00 0.00 H new ATOM 0 HG3 MET A 1 -3.264 6.235 -15.714 1.00 0.00 H new ATOM 0 HE1 MET A 1 -2.067 2.892 -16.412 1.00 0.00 H new ATOM 0 HE2 MET A 1 -3.393 3.784 -15.629 1.00 0.00 H new ATOM 0 HE3 MET A 1 -2.740 4.346 -17.186 1.00 0.00 H new ATOM 20 N PRO A 2 -4.490 9.740 -15.556 1.00 0.00 N ATOM 21 CA PRO A 2 -5.194 10.545 -14.526 1.00 0.00 C ATOM 22 C PRO A 2 -5.530 9.677 -13.304 1.00 0.00 C ATOM 23 O PRO A 2 -5.373 8.473 -13.337 1.00 0.00 O ATOM 24 CB PRO A 2 -6.467 11.003 -15.232 1.00 0.00 C ATOM 25 CG PRO A 2 -6.704 9.989 -16.304 1.00 0.00 C ATOM 26 CD PRO A 2 -5.357 9.453 -16.713 1.00 0.00 C ATOM 0 HA PRO A 2 -4.597 11.378 -14.154 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.307 11.048 -14.539 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -6.347 12.001 -15.653 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -7.344 9.185 -15.939 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -7.213 10.440 -17.155 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -5.400 8.384 -16.923 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -4.991 9.941 -17.616 1.00 0.00 H new ATOM 34 N LYS A 3 -5.997 10.281 -12.224 1.00 0.00 N ATOM 35 CA LYS A 3 -6.348 9.495 -10.994 1.00 0.00 C ATOM 36 C LYS A 3 -5.147 8.657 -10.518 1.00 0.00 C ATOM 37 O LYS A 3 -4.149 8.549 -11.204 1.00 0.00 O ATOM 38 CB LYS A 3 -7.523 8.595 -11.399 1.00 0.00 C ATOM 39 CG LYS A 3 -8.741 9.467 -11.715 1.00 0.00 C ATOM 40 CD LYS A 3 -9.818 8.621 -12.397 1.00 0.00 C ATOM 41 CE LYS A 3 -10.982 9.521 -12.819 1.00 0.00 C ATOM 42 NZ LYS A 3 -12.204 8.704 -12.582 1.00 0.00 N ATOM 0 H LYS A 3 -6.149 11.287 -12.147 1.00 0.00 H new ATOM 0 HA LYS A 3 -6.614 10.147 -10.162 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -7.254 7.996 -12.269 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.758 7.899 -10.593 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -9.135 9.904 -10.798 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -8.450 10.294 -12.363 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.401 8.115 -13.268 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -10.172 7.846 -11.717 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -11.002 10.441 -12.234 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.898 9.811 -13.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -13.046 9.253 -12.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -12.160 7.838 -13.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -12.261 8.449 -11.575 1.00 0.00 H new ATOM 56 N PHE A 4 -5.231 8.071 -9.340 1.00 0.00 N ATOM 57 CA PHE A 4 -4.090 7.253 -8.825 1.00 0.00 C ATOM 58 C PHE A 4 -4.577 5.840 -8.450 1.00 0.00 C ATOM 59 O PHE A 4 -5.761 5.614 -8.287 1.00 0.00 O ATOM 60 CB PHE A 4 -3.594 8.010 -7.588 1.00 0.00 C ATOM 61 CG PHE A 4 -2.436 7.269 -6.961 1.00 0.00 C ATOM 62 CD1 PHE A 4 -2.599 6.637 -5.723 1.00 0.00 C ATOM 63 CD2 PHE A 4 -1.202 7.210 -7.620 1.00 0.00 C ATOM 64 CE1 PHE A 4 -1.529 5.947 -5.142 1.00 0.00 C ATOM 65 CE2 PHE A 4 -0.131 6.521 -7.039 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.295 5.889 -5.800 1.00 0.00 C ATOM 0 H PHE A 4 -6.039 8.127 -8.720 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.299 7.123 -9.564 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.284 9.017 -7.867 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.404 8.114 -6.866 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.551 6.682 -5.216 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -1.077 7.696 -8.576 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.655 5.460 -4.187 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.822 6.477 -7.546 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.531 5.357 -5.352 1.00 0.00 H new ATOM 76 N TYR A 5 -3.674 4.887 -8.317 1.00 0.00 N ATOM 77 CA TYR A 5 -4.096 3.498 -7.960 1.00 0.00 C ATOM 78 C TYR A 5 -3.232 2.950 -6.812 1.00 0.00 C ATOM 79 O TYR A 5 -2.024 3.092 -6.823 1.00 0.00 O ATOM 80 CB TYR A 5 -3.862 2.684 -9.235 1.00 0.00 C ATOM 81 CG TYR A 5 -4.542 1.339 -9.118 1.00 0.00 C ATOM 82 CD1 TYR A 5 -5.658 1.052 -9.912 1.00 0.00 C ATOM 83 CD2 TYR A 5 -4.058 0.380 -8.219 1.00 0.00 C ATOM 84 CE1 TYR A 5 -6.290 -0.191 -9.809 1.00 0.00 C ATOM 85 CE2 TYR A 5 -4.691 -0.864 -8.116 1.00 0.00 C ATOM 86 CZ TYR A 5 -5.807 -1.150 -8.910 1.00 0.00 C ATOM 87 OH TYR A 5 -6.431 -2.377 -8.809 1.00 0.00 O ATOM 0 H TYR A 5 -2.670 5.016 -8.441 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.131 3.455 -7.622 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.251 3.224 -10.098 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.793 2.548 -9.399 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -6.032 1.791 -10.605 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.197 0.600 -7.606 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -7.151 -0.412 -10.423 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -4.318 -1.604 -7.423 1.00 0.00 H new ATOM 0 HH TYR A 5 -5.969 -2.925 -8.140 1.00 0.00 H new ATOM 97 N CYS A 6 -3.836 2.312 -5.827 1.00 0.00 N ATOM 98 CA CYS A 6 -3.034 1.748 -4.698 1.00 0.00 C ATOM 99 C CYS A 6 -3.097 0.212 -4.733 1.00 0.00 C ATOM 100 O CYS A 6 -4.028 -0.379 -4.220 1.00 0.00 O ATOM 101 CB CYS A 6 -3.685 2.281 -3.417 1.00 0.00 C ATOM 102 SG CYS A 6 -2.704 1.762 -1.984 1.00 0.00 S ATOM 0 H CYS A 6 -4.843 2.162 -5.762 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.984 2.035 -4.759 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.749 3.369 -3.453 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.704 1.905 -3.330 1.00 0.00 H new ATOM 107 N ASP A 7 -2.119 -0.443 -5.334 1.00 0.00 N ATOM 108 CA ASP A 7 -2.147 -1.957 -5.391 1.00 0.00 C ATOM 109 C ASP A 7 -2.382 -2.552 -3.987 1.00 0.00 C ATOM 110 O ASP A 7 -3.052 -3.557 -3.845 1.00 0.00 O ATOM 111 CB ASP A 7 -0.779 -2.405 -5.933 1.00 0.00 C ATOM 112 CG ASP A 7 0.336 -1.864 -5.034 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.829 -2.621 -4.214 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.677 -0.702 -5.181 1.00 0.00 O ATOM 0 H ASP A 7 -1.314 -0.006 -5.782 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.959 -2.303 -6.031 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.732 -3.493 -5.972 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.645 -2.043 -6.952 1.00 0.00 H new ATOM 119 N TYR A 8 -1.851 -1.934 -2.948 1.00 0.00 N ATOM 120 CA TYR A 8 -2.078 -2.481 -1.561 1.00 0.00 C ATOM 121 C TYR A 8 -3.578 -2.426 -1.207 1.00 0.00 C ATOM 122 O TYR A 8 -4.067 -3.254 -0.462 1.00 0.00 O ATOM 123 CB TYR A 8 -1.275 -1.595 -0.591 1.00 0.00 C ATOM 124 CG TYR A 8 0.187 -1.620 -0.971 1.00 0.00 C ATOM 125 CD1 TYR A 8 0.949 -2.773 -0.753 1.00 0.00 C ATOM 126 CD2 TYR A 8 0.779 -0.488 -1.545 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.302 -2.796 -1.109 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.133 -0.510 -1.900 1.00 0.00 C ATOM 129 CZ TYR A 8 2.895 -1.664 -1.682 1.00 0.00 C ATOM 130 OH TYR A 8 4.229 -1.687 -2.034 1.00 0.00 O ATOM 0 H TYR A 8 -1.280 -1.090 -2.998 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.757 -3.521 -1.497 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.651 -0.572 -0.621 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.401 -1.951 0.431 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.493 -3.646 -0.310 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.191 0.402 -1.714 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.889 -3.687 -0.942 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.590 0.363 -2.342 1.00 0.00 H new ATOM 0 HH TYR A 8 4.481 -0.822 -2.419 1.00 0.00 H new ATOM 140 N CYS A 9 -4.316 -1.462 -1.731 1.00 0.00 N ATOM 141 CA CYS A 9 -5.782 -1.378 -1.411 1.00 0.00 C ATOM 142 C CYS A 9 -6.658 -1.967 -2.539 1.00 0.00 C ATOM 143 O CYS A 9 -7.854 -2.110 -2.367 1.00 0.00 O ATOM 144 CB CYS A 9 -6.079 0.117 -1.251 1.00 0.00 C ATOM 145 SG CYS A 9 -5.492 0.682 0.360 1.00 0.00 S ATOM 0 H CYS A 9 -3.967 -0.739 -2.360 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.012 -1.954 -0.514 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.592 0.682 -2.046 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.150 0.297 -1.343 1.00 0.00 H new ATOM 150 N ASP A 10 -6.101 -2.304 -3.697 1.00 0.00 N ATOM 151 CA ASP A 10 -6.941 -2.865 -4.807 1.00 0.00 C ATOM 152 C ASP A 10 -8.087 -1.896 -5.145 1.00 0.00 C ATOM 153 O ASP A 10 -9.205 -2.312 -5.386 1.00 0.00 O ATOM 154 CB ASP A 10 -7.494 -4.196 -4.282 1.00 0.00 C ATOM 155 CG ASP A 10 -7.852 -5.102 -5.462 1.00 0.00 C ATOM 156 OD1 ASP A 10 -7.365 -6.220 -5.493 1.00 0.00 O ATOM 157 OD2 ASP A 10 -8.606 -4.662 -6.314 1.00 0.00 O ATOM 0 H ASP A 10 -5.108 -2.212 -3.911 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.363 -3.009 -5.720 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.755 -4.684 -3.647 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.376 -4.018 -3.666 1.00 0.00 H new ATOM 162 N THR A 11 -7.817 -0.606 -5.165 1.00 0.00 N ATOM 163 CA THR A 11 -8.890 0.383 -5.487 1.00 0.00 C ATOM 164 C THR A 11 -8.313 1.524 -6.339 1.00 0.00 C ATOM 165 O THR A 11 -7.119 1.589 -6.562 1.00 0.00 O ATOM 166 CB THR A 11 -9.379 0.907 -4.130 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.411 1.861 -4.340 1.00 0.00 O ATOM 168 CG2 THR A 11 -8.224 1.564 -3.370 1.00 0.00 C ATOM 0 H THR A 11 -6.901 -0.202 -4.972 1.00 0.00 H new ATOM 0 HA THR A 11 -9.704 -0.061 -6.060 1.00 0.00 H new ATOM 0 HB THR A 11 -9.760 0.073 -3.541 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.727 2.197 -3.475 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.583 1.932 -2.409 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.433 0.832 -3.206 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.832 2.397 -3.953 1.00 0.00 H new ATOM 176 N TYR A 12 -9.148 2.419 -6.821 1.00 0.00 N ATOM 177 CA TYR A 12 -8.632 3.541 -7.659 1.00 0.00 C ATOM 178 C TYR A 12 -8.974 4.897 -7.021 1.00 0.00 C ATOM 179 O TYR A 12 -10.107 5.140 -6.649 1.00 0.00 O ATOM 180 CB TYR A 12 -9.343 3.380 -9.003 1.00 0.00 C ATOM 181 CG TYR A 12 -8.584 4.111 -10.092 1.00 0.00 C ATOM 182 CD1 TYR A 12 -9.273 4.942 -10.982 1.00 0.00 C ATOM 183 CD2 TYR A 12 -7.198 3.948 -10.221 1.00 0.00 C ATOM 184 CE1 TYR A 12 -8.578 5.610 -11.998 1.00 0.00 C ATOM 185 CE2 TYR A 12 -6.504 4.616 -11.234 1.00 0.00 C ATOM 186 CZ TYR A 12 -7.194 5.446 -12.124 1.00 0.00 C ATOM 187 OH TYR A 12 -6.510 6.104 -13.126 1.00 0.00 O ATOM 0 H TYR A 12 -10.157 2.417 -6.669 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.547 3.515 -7.761 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.424 2.323 -9.254 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -10.358 3.770 -8.934 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -10.341 5.068 -10.886 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -6.665 3.305 -9.536 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -9.110 6.252 -12.684 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -5.435 4.491 -11.330 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.938 6.795 -12.732 1.00 0.00 H new ATOM 197 N LEU A 13 -8.008 5.788 -6.900 1.00 0.00 N ATOM 198 CA LEU A 13 -8.304 7.131 -6.294 1.00 0.00 C ATOM 199 C LEU A 13 -8.760 8.101 -7.392 1.00 0.00 C ATOM 200 O LEU A 13 -8.704 7.778 -8.564 1.00 0.00 O ATOM 201 CB LEU A 13 -6.994 7.617 -5.655 1.00 0.00 C ATOM 202 CG LEU A 13 -6.778 6.904 -4.317 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.911 5.661 -4.533 1.00 0.00 C ATOM 204 CD2 LEU A 13 -6.074 7.854 -3.341 1.00 0.00 C ATOM 0 H LEU A 13 -7.041 5.644 -7.191 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.099 7.073 -5.551 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.156 7.418 -6.323 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.031 8.696 -5.502 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.742 6.606 -3.905 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.758 5.154 -3.580 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.410 4.985 -5.227 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.947 5.957 -4.946 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.920 7.348 -2.388 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.110 8.152 -3.754 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.691 8.739 -3.186 1.00 0.00 H new ATOM 216 N THR A 14 -9.217 9.283 -7.032 1.00 0.00 N ATOM 217 CA THR A 14 -9.677 10.252 -8.084 1.00 0.00 C ATOM 218 C THR A 14 -8.583 11.287 -8.415 1.00 0.00 C ATOM 219 O THR A 14 -8.495 11.747 -9.539 1.00 0.00 O ATOM 220 CB THR A 14 -10.946 10.930 -7.525 1.00 0.00 C ATOM 221 OG1 THR A 14 -11.528 11.735 -8.540 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.616 11.810 -6.310 1.00 0.00 C ATOM 0 H THR A 14 -9.290 9.614 -6.070 1.00 0.00 H new ATOM 0 HA THR A 14 -9.891 9.738 -9.021 1.00 0.00 H new ATOM 0 HB THR A 14 -11.642 10.153 -7.208 1.00 0.00 H new ATOM 0 HG1 THR A 14 -12.335 12.168 -8.192 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.529 12.274 -5.938 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.176 11.196 -5.525 1.00 0.00 H new ATOM 0 HG23 THR A 14 -9.908 12.585 -6.604 1.00 0.00 H new ATOM 230 N HIS A 15 -7.751 11.665 -7.463 1.00 0.00 N ATOM 231 CA HIS A 15 -6.685 12.669 -7.760 1.00 0.00 C ATOM 232 C HIS A 15 -5.299 12.071 -7.474 1.00 0.00 C ATOM 233 O HIS A 15 -5.091 11.450 -6.448 1.00 0.00 O ATOM 234 CB HIS A 15 -6.961 13.845 -6.819 1.00 0.00 C ATOM 235 CG HIS A 15 -8.342 14.395 -7.066 1.00 0.00 C ATOM 236 ND1 HIS A 15 -8.885 14.504 -8.338 1.00 0.00 N ATOM 237 CD2 HIS A 15 -9.304 14.868 -6.208 1.00 0.00 C ATOM 238 CE1 HIS A 15 -10.120 15.022 -8.209 1.00 0.00 C ATOM 239 NE2 HIS A 15 -10.425 15.263 -6.931 1.00 0.00 N ATOM 0 H HIS A 15 -7.769 11.321 -6.503 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.694 12.976 -8.806 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.871 13.520 -5.783 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.217 14.627 -6.974 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.205 14.925 -5.134 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.784 15.219 -9.038 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.293 15.653 -6.564 1.00 0.00 H new ATOM 247 N ASP A 16 -4.345 12.255 -8.365 1.00 0.00 N ATOM 248 CA ASP A 16 -2.979 11.697 -8.127 1.00 0.00 C ATOM 249 C ASP A 16 -1.974 12.842 -7.927 1.00 0.00 C ATOM 250 O ASP A 16 -1.484 13.414 -8.883 1.00 0.00 O ATOM 251 CB ASP A 16 -2.644 10.896 -9.388 1.00 0.00 C ATOM 252 CG ASP A 16 -1.263 10.253 -9.239 1.00 0.00 C ATOM 253 OD1 ASP A 16 -0.915 9.892 -8.126 1.00 0.00 O ATOM 254 OD2 ASP A 16 -0.576 10.132 -10.240 1.00 0.00 O ATOM 0 H ASP A 16 -4.458 12.766 -9.241 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.936 11.074 -7.234 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.398 10.126 -9.553 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.659 11.549 -10.260 1.00 0.00 H new ATOM 259 N SER A 17 -1.666 13.187 -6.693 1.00 0.00 N ATOM 260 CA SER A 17 -0.699 14.298 -6.442 1.00 0.00 C ATOM 261 C SER A 17 0.153 13.984 -5.200 1.00 0.00 C ATOM 262 O SER A 17 -0.030 12.956 -4.580 1.00 0.00 O ATOM 263 CB SER A 17 -1.582 15.530 -6.214 1.00 0.00 C ATOM 264 OG SER A 17 -1.689 15.792 -4.819 1.00 0.00 O ATOM 0 H SER A 17 -2.044 12.745 -5.855 1.00 0.00 H new ATOM 0 HA SER A 17 -0.000 14.448 -7.265 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.156 16.394 -6.724 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.572 15.364 -6.640 1.00 0.00 H new ATOM 0 HG SER A 17 -2.253 16.581 -4.677 1.00 0.00 H new ATOM 270 N PRO A 18 1.061 14.877 -4.867 1.00 0.00 N ATOM 271 CA PRO A 18 1.927 14.656 -3.681 1.00 0.00 C ATOM 272 C PRO A 18 1.120 14.806 -2.377 1.00 0.00 C ATOM 273 O PRO A 18 1.413 14.150 -1.394 1.00 0.00 O ATOM 274 CB PRO A 18 2.993 15.742 -3.801 1.00 0.00 C ATOM 275 CG PRO A 18 2.361 16.820 -4.620 1.00 0.00 C ATOM 276 CD PRO A 18 1.369 16.153 -5.538 1.00 0.00 C ATOM 0 HA PRO A 18 2.355 13.654 -3.649 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.288 16.114 -2.820 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.894 15.359 -4.281 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.864 17.549 -3.980 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.114 17.360 -5.194 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.474 16.762 -5.668 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.790 15.990 -6.530 1.00 0.00 H new ATOM 284 N SER A 19 0.103 15.650 -2.352 1.00 0.00 N ATOM 285 CA SER A 19 -0.706 15.803 -1.093 1.00 0.00 C ATOM 286 C SER A 19 -1.817 14.740 -1.047 1.00 0.00 C ATOM 287 O SER A 19 -2.104 14.192 0.000 1.00 0.00 O ATOM 288 CB SER A 19 -1.314 17.212 -1.135 1.00 0.00 C ATOM 289 OG SER A 19 -1.779 17.562 0.162 1.00 0.00 O ATOM 0 H SER A 19 -0.196 16.229 -3.137 1.00 0.00 H new ATOM 0 HA SER A 19 -0.088 15.670 -0.205 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.569 17.932 -1.473 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.136 17.245 -1.850 1.00 0.00 H new ATOM 0 HG SER A 19 -2.166 18.462 0.139 1.00 0.00 H new ATOM 295 N VAL A 20 -2.444 14.438 -2.170 1.00 0.00 N ATOM 296 CA VAL A 20 -3.534 13.396 -2.156 1.00 0.00 C ATOM 297 C VAL A 20 -2.928 12.014 -1.860 1.00 0.00 C ATOM 298 O VAL A 20 -3.443 11.276 -1.040 1.00 0.00 O ATOM 299 CB VAL A 20 -4.182 13.410 -3.554 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.294 12.353 -3.626 1.00 0.00 C ATOM 301 CG2 VAL A 20 -4.775 14.798 -3.823 1.00 0.00 C ATOM 0 H VAL A 20 -2.253 14.859 -3.079 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.275 13.607 -1.385 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.425 13.182 -4.305 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.747 12.369 -4.617 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.871 11.366 -3.436 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.054 12.573 -2.876 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.234 14.812 -4.811 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.529 15.024 -3.069 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.984 15.546 -3.780 1.00 0.00 H new ATOM 311 N ARG A 21 -1.839 11.651 -2.515 1.00 0.00 N ATOM 312 CA ARG A 21 -1.221 10.299 -2.243 1.00 0.00 C ATOM 313 C ARG A 21 -0.887 10.172 -0.750 1.00 0.00 C ATOM 314 O ARG A 21 -1.296 9.226 -0.103 1.00 0.00 O ATOM 315 CB ARG A 21 0.065 10.218 -3.083 1.00 0.00 C ATOM 316 CG ARG A 21 -0.290 9.864 -4.529 1.00 0.00 C ATOM 317 CD ARG A 21 0.899 10.182 -5.441 1.00 0.00 C ATOM 318 NE ARG A 21 2.008 9.313 -4.954 1.00 0.00 N ATOM 319 CZ ARG A 21 3.158 9.841 -4.634 1.00 0.00 C ATOM 320 NH1 ARG A 21 3.304 10.443 -3.485 1.00 0.00 N ATOM 321 NH2 ARG A 21 4.163 9.766 -5.463 1.00 0.00 N ATOM 0 H ARG A 21 -1.359 12.219 -3.213 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.906 9.492 -2.505 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.594 11.171 -3.050 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.736 9.466 -2.668 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.546 8.807 -4.603 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.167 10.428 -4.848 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.663 9.971 -6.484 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.170 11.236 -5.382 1.00 0.00 H new ATOM 0 HE ARG A 21 1.868 8.306 -4.871 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.519 10.501 -2.836 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.203 10.855 -3.236 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.050 9.295 -6.361 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.062 10.178 -5.213 1.00 0.00 H new ATOM 335 N LYS A 22 -0.167 11.126 -0.186 1.00 0.00 N ATOM 336 CA LYS A 22 0.153 11.038 1.285 1.00 0.00 C ATOM 337 C LYS A 22 -1.161 11.037 2.080 1.00 0.00 C ATOM 338 O LYS A 22 -1.310 10.291 3.030 1.00 0.00 O ATOM 339 CB LYS A 22 0.993 12.275 1.641 1.00 0.00 C ATOM 340 CG LYS A 22 2.478 11.950 1.466 1.00 0.00 C ATOM 341 CD LYS A 22 3.318 13.155 1.894 1.00 0.00 C ATOM 342 CE LYS A 22 3.350 13.240 3.421 1.00 0.00 C ATOM 343 NZ LYS A 22 3.616 14.675 3.721 1.00 0.00 N ATOM 0 H LYS A 22 0.205 11.944 -0.669 1.00 0.00 H new ATOM 0 HA LYS A 22 0.703 10.128 1.524 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.715 13.113 1.002 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.795 12.579 2.669 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.743 11.078 2.064 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.686 11.699 0.426 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.331 13.062 1.503 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.898 14.071 1.477 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.404 12.915 3.854 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.128 12.599 3.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.652 14.813 4.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.526 14.954 3.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.856 15.260 3.320 1.00 0.00 H new ATOM 357 N THR A 23 -2.136 11.844 1.683 1.00 0.00 N ATOM 358 CA THR A 23 -3.456 11.841 2.418 1.00 0.00 C ATOM 359 C THR A 23 -3.999 10.402 2.441 1.00 0.00 C ATOM 360 O THR A 23 -4.453 9.920 3.461 1.00 0.00 O ATOM 361 CB THR A 23 -4.402 12.764 1.627 1.00 0.00 C ATOM 362 OG1 THR A 23 -3.866 14.080 1.606 1.00 0.00 O ATOM 363 CG2 THR A 23 -5.782 12.789 2.288 1.00 0.00 C ATOM 0 H THR A 23 -2.075 12.492 0.897 1.00 0.00 H new ATOM 0 HA THR A 23 -3.358 12.190 3.446 1.00 0.00 H new ATOM 0 HB THR A 23 -4.500 12.388 0.608 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.483 14.263 0.723 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.445 13.444 1.722 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.196 11.781 2.304 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.690 13.160 3.309 1.00 0.00 H new ATOM 371 N HIS A 24 -3.917 9.699 1.324 1.00 0.00 N ATOM 372 CA HIS A 24 -4.392 8.274 1.305 1.00 0.00 C ATOM 373 C HIS A 24 -3.541 7.448 2.290 1.00 0.00 C ATOM 374 O HIS A 24 -4.047 6.578 2.972 1.00 0.00 O ATOM 375 CB HIS A 24 -4.185 7.761 -0.137 1.00 0.00 C ATOM 376 CG HIS A 24 -4.565 6.304 -0.215 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.872 5.880 -0.389 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.813 5.163 -0.099 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.865 4.533 -0.364 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.632 4.046 -0.187 1.00 0.00 N ATOM 0 H HIS A 24 -3.547 10.048 0.440 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.438 8.190 1.599 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.791 8.343 -0.831 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.145 7.892 -0.435 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.689 6.477 -0.513 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.742 5.137 0.040 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.748 3.921 -0.474 1.00 0.00 H new ATOM 388 N CYS A 25 -2.249 7.714 2.367 1.00 0.00 N ATOM 389 CA CYS A 25 -1.377 6.938 3.307 1.00 0.00 C ATOM 390 C CYS A 25 -1.226 7.687 4.642 1.00 0.00 C ATOM 391 O CYS A 25 -0.123 7.913 5.106 1.00 0.00 O ATOM 392 CB CYS A 25 -0.022 6.827 2.601 1.00 0.00 C ATOM 393 SG CYS A 25 0.913 5.442 3.296 1.00 0.00 S ATOM 0 H CYS A 25 -1.769 8.430 1.822 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.798 5.959 3.538 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.169 6.679 1.531 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.539 7.754 2.721 1.00 0.00 H new ATOM 0 HG CYS A 25 2.062 5.348 2.694 1.00 0.00 H new ATOM 399 N SER A 26 -2.319 8.068 5.270 1.00 0.00 N ATOM 400 CA SER A 26 -2.220 8.791 6.572 1.00 0.00 C ATOM 401 C SER A 26 -2.886 7.963 7.682 1.00 0.00 C ATOM 402 O SER A 26 -3.555 8.505 8.542 1.00 0.00 O ATOM 403 CB SER A 26 -2.972 10.103 6.356 1.00 0.00 C ATOM 404 OG SER A 26 -2.078 11.075 5.830 1.00 0.00 O ATOM 0 H SER A 26 -3.269 7.908 4.934 1.00 0.00 H new ATOM 0 HA SER A 26 -1.187 8.962 6.875 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.805 9.949 5.670 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.395 10.453 7.298 1.00 0.00 H new ATOM 0 HG SER A 26 -1.822 10.825 4.918 1.00 0.00 H new ATOM 410 N GLY A 27 -2.715 6.655 7.670 1.00 0.00 N ATOM 411 CA GLY A 27 -3.347 5.811 8.724 1.00 0.00 C ATOM 412 C GLY A 27 -2.316 4.823 9.284 1.00 0.00 C ATOM 413 O GLY A 27 -1.322 4.532 8.645 1.00 0.00 O ATOM 0 H GLY A 27 -2.167 6.146 6.977 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.733 6.441 9.525 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.196 5.268 8.308 1.00 0.00 H new ATOM 417 N ARG A 28 -2.554 4.286 10.462 1.00 0.00 N ATOM 418 CA ARG A 28 -1.587 3.292 11.039 1.00 0.00 C ATOM 419 C ARG A 28 -1.934 1.856 10.579 1.00 0.00 C ATOM 420 O ARG A 28 -1.150 0.945 10.771 1.00 0.00 O ATOM 421 CB ARG A 28 -1.716 3.415 12.564 1.00 0.00 C ATOM 422 CG ARG A 28 -0.579 2.649 13.244 1.00 0.00 C ATOM 423 CD ARG A 28 -1.071 2.083 14.578 1.00 0.00 C ATOM 424 NE ARG A 28 -0.417 0.750 14.693 1.00 0.00 N ATOM 425 CZ ARG A 28 -1.146 -0.330 14.761 1.00 0.00 C ATOM 426 NH1 ARG A 28 -1.329 -0.922 15.910 1.00 0.00 N ATOM 427 NH2 ARG A 28 -1.692 -0.819 13.682 1.00 0.00 N ATOM 0 H ARG A 28 -3.367 4.490 11.043 1.00 0.00 H new ATOM 0 HA ARG A 28 -0.569 3.491 10.705 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.686 4.464 12.857 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.678 3.020 12.890 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.234 1.841 12.599 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.272 3.310 13.409 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.794 2.732 15.409 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.157 1.993 14.592 1.00 0.00 H new ATOM 0 HE ARG A 28 0.600 0.681 14.719 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.902 -0.540 16.754 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.899 -1.766 15.964 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.549 -0.357 12.784 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.262 -1.663 13.736 1.00 0.00 H new ATOM 441 N LYS A 29 -3.090 1.634 9.967 1.00 0.00 N ATOM 442 CA LYS A 29 -3.436 0.246 9.505 1.00 0.00 C ATOM 443 C LYS A 29 -2.969 0.008 8.054 1.00 0.00 C ATOM 444 O LYS A 29 -2.763 -1.125 7.662 1.00 0.00 O ATOM 445 CB LYS A 29 -4.965 0.132 9.598 1.00 0.00 C ATOM 446 CG LYS A 29 -5.377 -0.028 11.062 1.00 0.00 C ATOM 447 CD LYS A 29 -6.863 0.303 11.213 1.00 0.00 C ATOM 448 CE LYS A 29 -7.688 -0.980 11.089 1.00 0.00 C ATOM 449 NZ LYS A 29 -7.726 -1.547 12.465 1.00 0.00 N ATOM 0 H LYS A 29 -3.794 2.346 9.773 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.938 -0.502 10.122 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.433 1.020 9.173 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.313 -0.722 9.016 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.185 -1.048 11.396 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -4.781 0.631 11.693 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.045 0.773 12.179 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.166 1.018 10.449 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.692 -0.770 10.721 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.231 -1.677 10.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.275 -2.430 12.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -6.757 -1.743 12.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.173 -0.864 13.110 1.00 0.00 H new ATOM 463 N HIS A 30 -2.808 1.049 7.243 1.00 0.00 N ATOM 464 CA HIS A 30 -2.358 0.830 5.811 1.00 0.00 C ATOM 465 C HIS A 30 -1.130 -0.100 5.759 1.00 0.00 C ATOM 466 O HIS A 30 -1.028 -0.940 4.884 1.00 0.00 O ATOM 467 CB HIS A 30 -1.987 2.211 5.247 1.00 0.00 C ATOM 468 CG HIS A 30 -2.039 2.171 3.743 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.902 2.035 2.963 1.00 0.00 N ATOM 470 CD2 HIS A 30 -3.089 2.245 2.863 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.292 2.032 1.674 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.618 2.158 1.557 1.00 0.00 N ATOM 0 H HIS A 30 -2.966 2.022 7.505 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.151 0.360 5.230 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.676 2.967 5.625 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.988 2.495 5.579 1.00 0.00 H new ATOM 0 HD1 HIS A 30 0.056 1.952 3.303 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.126 2.354 3.143 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.616 1.939 0.837 1.00 0.00 H new ATOM 480 N LYS A 31 -0.208 0.029 6.694 1.00 0.00 N ATOM 481 CA LYS A 31 0.992 -0.882 6.675 1.00 0.00 C ATOM 482 C LYS A 31 0.526 -2.323 6.919 1.00 0.00 C ATOM 483 O LYS A 31 0.796 -3.205 6.126 1.00 0.00 O ATOM 484 CB LYS A 31 1.926 -0.420 7.805 1.00 0.00 C ATOM 485 CG LYS A 31 3.208 -1.255 7.782 1.00 0.00 C ATOM 486 CD LYS A 31 3.049 -2.463 8.707 1.00 0.00 C ATOM 487 CE LYS A 31 4.415 -2.858 9.272 1.00 0.00 C ATOM 488 NZ LYS A 31 4.356 -4.339 9.419 1.00 0.00 N ATOM 0 H LYS A 31 -0.232 0.710 7.453 1.00 0.00 H new ATOM 0 HA LYS A 31 1.512 -0.846 5.718 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.165 0.636 7.684 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.428 -0.526 8.769 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.419 -1.588 6.766 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.055 -0.648 8.102 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.363 -2.224 9.520 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.615 -3.299 8.159 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.221 -2.559 8.602 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.601 -2.373 10.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.258 -4.686 9.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.584 -4.593 10.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.184 -4.774 8.490 1.00 0.00 H new ATOM 502 N GLU A 32 -0.196 -2.569 7.997 1.00 0.00 N ATOM 503 CA GLU A 32 -0.696 -3.968 8.250 1.00 0.00 C ATOM 504 C GLU A 32 -1.613 -4.391 7.091 1.00 0.00 C ATOM 505 O GLU A 32 -1.569 -5.521 6.642 1.00 0.00 O ATOM 506 CB GLU A 32 -1.487 -3.930 9.568 1.00 0.00 C ATOM 507 CG GLU A 32 -0.523 -4.086 10.747 1.00 0.00 C ATOM 508 CD GLU A 32 -1.254 -4.740 11.921 1.00 0.00 C ATOM 509 OE1 GLU A 32 -1.095 -4.263 13.032 1.00 0.00 O ATOM 510 OE2 GLU A 32 -1.960 -5.707 11.688 1.00 0.00 O ATOM 0 H GLU A 32 -0.456 -1.876 8.699 1.00 0.00 H new ATOM 0 HA GLU A 32 0.125 -4.682 8.318 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -2.031 -2.989 9.651 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.228 -4.729 9.583 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.332 -4.694 10.453 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.134 -3.112 11.044 1.00 0.00 H new ATOM 517 N ASN A 33 -2.437 -3.486 6.587 1.00 0.00 N ATOM 518 CA ASN A 33 -3.341 -3.851 5.437 1.00 0.00 C ATOM 519 C ASN A 33 -2.504 -4.365 4.251 1.00 0.00 C ATOM 520 O ASN A 33 -2.909 -5.279 3.557 1.00 0.00 O ATOM 521 CB ASN A 33 -4.087 -2.566 5.038 1.00 0.00 C ATOM 522 CG ASN A 33 -5.271 -2.346 5.988 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.253 -2.811 7.110 1.00 0.00 O ATOM 524 ND2 ASN A 33 -6.310 -1.652 5.589 1.00 0.00 N ATOM 0 H ASN A 33 -2.521 -2.525 6.918 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.039 -4.639 5.720 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.410 -1.712 5.079 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.441 -2.643 4.010 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -7.098 -1.505 6.220 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -6.330 -1.259 4.648 1.00 0.00 H new ATOM 531 N VAL A 34 -1.335 -3.793 4.010 1.00 0.00 N ATOM 532 CA VAL A 34 -0.487 -4.277 2.858 1.00 0.00 C ATOM 533 C VAL A 34 -0.220 -5.790 2.996 1.00 0.00 C ATOM 534 O VAL A 34 -0.219 -6.508 2.013 1.00 0.00 O ATOM 535 CB VAL A 34 0.827 -3.469 2.916 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.835 -4.000 1.886 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.513 -2.002 2.611 1.00 0.00 C ATOM 0 H VAL A 34 -0.938 -3.025 4.551 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.985 -4.130 1.900 1.00 0.00 H new ATOM 0 HB VAL A 34 1.265 -3.567 3.909 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.754 -3.417 1.943 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.055 -5.046 2.098 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.412 -3.914 0.885 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.432 -1.418 2.648 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.073 -1.923 1.617 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.190 -1.619 3.350 1.00 0.00 H new ATOM 547 N LYS A 35 -0.009 -6.286 4.203 1.00 0.00 N ATOM 548 CA LYS A 35 0.237 -7.768 4.362 1.00 0.00 C ATOM 549 C LYS A 35 -0.967 -8.543 3.814 1.00 0.00 C ATOM 550 O LYS A 35 -0.808 -9.524 3.112 1.00 0.00 O ATOM 551 CB LYS A 35 0.407 -8.036 5.866 1.00 0.00 C ATOM 552 CG LYS A 35 1.288 -9.270 6.069 1.00 0.00 C ATOM 553 CD LYS A 35 0.832 -10.025 7.319 1.00 0.00 C ATOM 554 CE LYS A 35 1.379 -11.453 7.283 1.00 0.00 C ATOM 555 NZ LYS A 35 0.492 -12.227 8.194 1.00 0.00 N ATOM 0 H LYS A 35 0.004 -5.743 5.067 1.00 0.00 H new ATOM 0 HA LYS A 35 1.124 -8.087 3.815 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.858 -7.171 6.352 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.567 -8.191 6.331 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.227 -9.920 5.196 1.00 0.00 H new ATOM 0 HG3 LYS A 35 2.331 -8.972 6.172 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.184 -9.512 8.214 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.257 -10.043 7.369 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.357 -11.859 6.272 1.00 0.00 H new ATOM 0 HE3 LYS A 35 2.416 -11.487 7.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.804 -13.219 8.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.539 -11.822 9.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.487 -12.182 7.846 1.00 0.00 H new ATOM 569 N ASP A 36 -2.172 -8.099 4.109 1.00 0.00 N ATOM 570 CA ASP A 36 -3.379 -8.818 3.568 1.00 0.00 C ATOM 571 C ASP A 36 -3.351 -8.834 2.026 1.00 0.00 C ATOM 572 O ASP A 36 -3.918 -9.719 1.413 1.00 0.00 O ATOM 573 CB ASP A 36 -4.614 -8.048 4.063 1.00 0.00 C ATOM 574 CG ASP A 36 -5.883 -8.798 3.653 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.430 -8.470 2.613 1.00 0.00 O ATOM 576 OD2 ASP A 36 -6.284 -9.687 4.385 1.00 0.00 O ATOM 0 H ASP A 36 -2.371 -7.285 4.690 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.397 -9.853 3.909 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.577 -7.940 5.147 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.621 -7.043 3.642 1.00 0.00 H new ATOM 581 N TYR A 37 -2.702 -7.871 1.386 1.00 0.00 N ATOM 582 CA TYR A 37 -2.670 -7.877 -0.120 1.00 0.00 C ATOM 583 C TYR A 37 -1.712 -8.965 -0.632 1.00 0.00 C ATOM 584 O TYR A 37 -2.087 -9.777 -1.458 1.00 0.00 O ATOM 585 CB TYR A 37 -2.178 -6.487 -0.558 1.00 0.00 C ATOM 586 CG TYR A 37 -2.231 -6.385 -2.064 1.00 0.00 C ATOM 587 CD1 TYR A 37 -3.466 -6.343 -2.721 1.00 0.00 C ATOM 588 CD2 TYR A 37 -1.043 -6.334 -2.803 1.00 0.00 C ATOM 589 CE1 TYR A 37 -3.514 -6.249 -4.117 1.00 0.00 C ATOM 590 CE2 TYR A 37 -1.091 -6.240 -4.199 1.00 0.00 C ATOM 591 CZ TYR A 37 -2.327 -6.197 -4.856 1.00 0.00 C ATOM 592 OH TYR A 37 -2.374 -6.105 -6.232 1.00 0.00 O ATOM 0 H TYR A 37 -2.205 -7.100 1.833 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.657 -8.091 -0.529 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.798 -5.712 -0.108 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -1.159 -6.323 -0.207 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -4.382 -6.383 -2.151 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -0.090 -6.367 -2.296 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -4.467 -6.217 -4.624 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -0.175 -6.201 -4.769 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.462 -6.078 -6.589 1.00 0.00 H new ATOM 602 N TYR A 38 -0.480 -8.997 -0.155 1.00 0.00 N ATOM 603 CA TYR A 38 0.474 -10.053 -0.641 1.00 0.00 C ATOM 604 C TYR A 38 0.575 -11.228 0.358 1.00 0.00 C ATOM 605 O TYR A 38 1.609 -11.858 0.466 1.00 0.00 O ATOM 606 CB TYR A 38 1.835 -9.346 -0.858 1.00 0.00 C ATOM 607 CG TYR A 38 2.522 -9.002 0.454 1.00 0.00 C ATOM 608 CD1 TYR A 38 3.409 -9.914 1.043 1.00 0.00 C ATOM 609 CD2 TYR A 38 2.289 -7.765 1.068 1.00 0.00 C ATOM 610 CE1 TYR A 38 4.055 -9.591 2.241 1.00 0.00 C ATOM 611 CE2 TYR A 38 2.934 -7.444 2.267 1.00 0.00 C ATOM 612 CZ TYR A 38 3.817 -8.357 2.855 1.00 0.00 C ATOM 613 OH TYR A 38 4.454 -8.039 4.037 1.00 0.00 O ATOM 0 H TYR A 38 -0.102 -8.349 0.537 1.00 0.00 H new ATOM 0 HA TYR A 38 0.126 -10.500 -1.572 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.486 -9.990 -1.449 1.00 0.00 H new ATOM 0 HB3 TYR A 38 1.680 -8.434 -1.435 1.00 0.00 H new ATOM 0 HD1 TYR A 38 3.594 -10.868 0.571 1.00 0.00 H new ATOM 0 HD2 TYR A 38 1.610 -7.058 0.615 1.00 0.00 H new ATOM 0 HE1 TYR A 38 4.738 -10.295 2.692 1.00 0.00 H new ATOM 0 HE2 TYR A 38 2.750 -6.490 2.740 1.00 0.00 H new ATOM 0 HH TYR A 38 4.178 -7.145 4.327 1.00 0.00 H new ATOM 623 N GLN A 39 -0.489 -11.549 1.073 1.00 0.00 N ATOM 624 CA GLN A 39 -0.409 -12.703 2.040 1.00 0.00 C ATOM 625 C GLN A 39 -0.467 -14.035 1.279 1.00 0.00 C ATOM 626 O GLN A 39 0.251 -14.964 1.599 1.00 0.00 O ATOM 627 CB GLN A 39 -1.613 -12.575 2.988 1.00 0.00 C ATOM 628 CG GLN A 39 -1.495 -13.610 4.111 1.00 0.00 C ATOM 629 CD GLN A 39 -2.344 -14.842 3.771 1.00 0.00 C ATOM 630 OE1 GLN A 39 -2.611 -15.104 2.615 1.00 0.00 O ATOM 631 NE2 GLN A 39 -2.784 -15.618 4.732 1.00 0.00 N ATOM 0 H GLN A 39 -1.390 -11.073 1.031 1.00 0.00 H new ATOM 0 HA GLN A 39 0.527 -12.683 2.598 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.652 -11.570 3.409 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.541 -12.726 2.436 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.453 -13.900 4.243 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.827 -13.177 5.054 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -2.562 -15.402 5.704 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -3.348 -16.438 4.508 1.00 0.00 H new ATOM 640 N LYS A 40 -1.300 -14.134 0.266 1.00 0.00 N ATOM 641 CA LYS A 40 -1.373 -15.417 -0.518 1.00 0.00 C ATOM 642 C LYS A 40 -0.281 -15.439 -1.604 1.00 0.00 C ATOM 643 O LYS A 40 0.228 -16.490 -1.945 1.00 0.00 O ATOM 644 CB LYS A 40 -2.769 -15.461 -1.160 1.00 0.00 C ATOM 645 CG LYS A 40 -3.752 -16.132 -0.198 1.00 0.00 C ATOM 646 CD LYS A 40 -5.077 -16.395 -0.919 1.00 0.00 C ATOM 647 CE LYS A 40 -5.674 -17.716 -0.429 1.00 0.00 C ATOM 648 NZ LYS A 40 -5.927 -17.508 1.024 1.00 0.00 N ATOM 0 H LYS A 40 -1.926 -13.393 -0.050 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.212 -16.282 0.125 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.105 -14.451 -1.394 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.731 -16.011 -2.100 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -3.334 -17.069 0.170 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.919 -15.495 0.670 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.773 -15.578 -0.731 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -4.915 -16.435 -1.996 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -6.596 -17.954 -0.960 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.987 -18.546 -0.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -6.624 -18.204 1.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -5.039 -17.627 1.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -6.295 -16.548 1.178 1.00 0.00 H new ATOM 662 N TRP A 41 0.086 -14.293 -2.157 1.00 0.00 N ATOM 663 CA TRP A 41 1.154 -14.274 -3.228 1.00 0.00 C ATOM 664 C TRP A 41 2.403 -15.055 -2.778 1.00 0.00 C ATOM 665 O TRP A 41 2.949 -15.838 -3.532 1.00 0.00 O ATOM 666 CB TRP A 41 1.515 -12.796 -3.450 1.00 0.00 C ATOM 667 CG TRP A 41 2.217 -12.620 -4.767 1.00 0.00 C ATOM 668 CD1 TRP A 41 1.963 -13.324 -5.898 1.00 0.00 C ATOM 669 CD2 TRP A 41 3.281 -11.683 -5.105 1.00 0.00 C ATOM 670 NE1 TRP A 41 2.806 -12.883 -6.900 1.00 0.00 N ATOM 671 CE2 TRP A 41 3.637 -11.872 -6.461 1.00 0.00 C ATOM 672 CE3 TRP A 41 3.967 -10.698 -4.371 1.00 0.00 C ATOM 673 CZ2 TRP A 41 4.637 -11.111 -7.068 1.00 0.00 C ATOM 674 CZ3 TRP A 41 4.974 -9.931 -4.979 1.00 0.00 C ATOM 675 CH2 TRP A 41 5.308 -10.138 -6.324 1.00 0.00 C ATOM 0 H TRP A 41 -0.303 -13.381 -1.917 1.00 0.00 H new ATOM 0 HA TRP A 41 0.791 -14.745 -4.141 1.00 0.00 H new ATOM 0 HB2 TRP A 41 0.611 -12.187 -3.428 1.00 0.00 H new ATOM 0 HB3 TRP A 41 2.155 -12.446 -2.640 1.00 0.00 H new ATOM 0 HD1 TRP A 41 1.222 -14.103 -5.999 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.813 -13.259 -7.848 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.718 -10.531 -3.334 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 4.890 -11.273 -8.105 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 5.494 -9.177 -4.407 1.00 0.00 H new ATOM 0 HH2 TRP A 41 6.084 -9.545 -6.785 1.00 0.00 H new ATOM 686 N MET A 42 2.859 -14.850 -1.558 1.00 0.00 N ATOM 687 CA MET A 42 4.068 -15.587 -1.079 1.00 0.00 C ATOM 688 C MET A 42 3.695 -16.534 0.072 1.00 0.00 C ATOM 689 O MET A 42 3.955 -17.720 0.010 1.00 0.00 O ATOM 690 CB MET A 42 5.031 -14.502 -0.586 1.00 0.00 C ATOM 691 CG MET A 42 6.081 -14.211 -1.668 1.00 0.00 C ATOM 692 SD MET A 42 5.646 -12.694 -2.558 1.00 0.00 S ATOM 693 CE MET A 42 5.526 -13.422 -4.211 1.00 0.00 C ATOM 0 H MET A 42 2.446 -14.208 -0.882 1.00 0.00 H new ATOM 0 HA MET A 42 4.511 -16.199 -1.865 1.00 0.00 H new ATOM 0 HB2 MET A 42 4.479 -13.593 -0.348 1.00 0.00 H new ATOM 0 HB3 MET A 42 5.521 -14.827 0.332 1.00 0.00 H new ATOM 0 HG2 MET A 42 7.066 -14.106 -1.212 1.00 0.00 H new ATOM 0 HG3 MET A 42 6.140 -15.047 -2.364 1.00 0.00 H new ATOM 0 HE1 MET A 42 5.671 -12.645 -4.962 1.00 0.00 H new ATOM 0 HE2 MET A 42 6.293 -14.187 -4.328 1.00 0.00 H new ATOM 0 HE3 MET A 42 4.542 -13.872 -4.340 1.00 0.00 H new ATOM 703 N GLU A 43 3.087 -16.025 1.130 1.00 0.00 N ATOM 704 CA GLU A 43 2.702 -16.902 2.285 1.00 0.00 C ATOM 705 C GLU A 43 3.918 -17.697 2.795 1.00 0.00 C ATOM 706 O GLU A 43 3.796 -18.851 3.160 1.00 0.00 O ATOM 707 CB GLU A 43 1.629 -17.851 1.740 1.00 0.00 C ATOM 708 CG GLU A 43 0.593 -18.133 2.829 1.00 0.00 C ATOM 709 CD GLU A 43 -0.367 -19.224 2.352 1.00 0.00 C ATOM 710 OE1 GLU A 43 -0.672 -20.104 3.140 1.00 0.00 O ATOM 711 OE2 GLU A 43 -0.780 -19.161 1.205 1.00 0.00 O ATOM 0 H GLU A 43 2.843 -15.040 1.238 1.00 0.00 H new ATOM 0 HA GLU A 43 2.334 -16.317 3.128 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.145 -17.408 0.870 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.087 -18.783 1.410 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.091 -18.448 3.746 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.039 -17.224 3.063 1.00 0.00 H new ATOM 718 N GLU A 44 5.090 -17.092 2.823 1.00 0.00 N ATOM 719 CA GLU A 44 6.300 -17.828 3.311 1.00 0.00 C ATOM 720 C GLU A 44 7.385 -16.842 3.784 1.00 0.00 C ATOM 721 O GLU A 44 7.828 -16.904 4.915 1.00 0.00 O ATOM 722 CB GLU A 44 6.791 -18.628 2.102 1.00 0.00 C ATOM 723 CG GLU A 44 7.719 -19.749 2.572 1.00 0.00 C ATOM 724 CD GLU A 44 7.599 -20.943 1.623 1.00 0.00 C ATOM 725 OE1 GLU A 44 7.348 -22.035 2.106 1.00 0.00 O ATOM 726 OE2 GLU A 44 7.759 -20.745 0.430 1.00 0.00 O ATOM 0 H GLU A 44 5.256 -16.129 2.531 1.00 0.00 H new ATOM 0 HA GLU A 44 6.071 -18.469 4.162 1.00 0.00 H new ATOM 0 HB2 GLU A 44 5.942 -19.047 1.561 1.00 0.00 H new ATOM 0 HB3 GLU A 44 7.318 -17.972 1.409 1.00 0.00 H new ATOM 0 HG2 GLU A 44 8.750 -19.395 2.599 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.458 -20.050 3.587 1.00 0.00 H new ATOM 733 N GLN A 45 7.816 -15.933 2.931 1.00 0.00 N ATOM 734 CA GLN A 45 8.871 -14.954 3.351 1.00 0.00 C ATOM 735 C GLN A 45 8.940 -13.767 2.371 1.00 0.00 C ATOM 736 O GLN A 45 9.766 -13.747 1.478 1.00 0.00 O ATOM 737 CB GLN A 45 10.179 -15.746 3.321 1.00 0.00 C ATOM 738 CG GLN A 45 11.156 -15.159 4.341 1.00 0.00 C ATOM 739 CD GLN A 45 12.065 -14.135 3.650 1.00 0.00 C ATOM 740 OE1 GLN A 45 12.758 -14.466 2.709 1.00 0.00 O ATOM 741 NE2 GLN A 45 12.094 -12.895 4.075 1.00 0.00 N ATOM 0 H GLN A 45 7.484 -15.830 1.972 1.00 0.00 H new ATOM 0 HA GLN A 45 8.665 -14.533 4.335 1.00 0.00 H new ATOM 0 HB2 GLN A 45 9.987 -16.795 3.548 1.00 0.00 H new ATOM 0 HB3 GLN A 45 10.615 -15.711 2.323 1.00 0.00 H new ATOM 0 HG2 GLN A 45 10.607 -14.683 5.154 1.00 0.00 H new ATOM 0 HG3 GLN A 45 11.757 -15.954 4.784 1.00 0.00 H new ATOM 0 HE21 GLN A 45 11.514 -12.613 4.865 1.00 0.00 H new ATOM 0 HE22 GLN A 45 12.697 -12.212 3.616 1.00 0.00 H new ATOM 750 N ALA A 46 8.081 -12.779 2.529 1.00 0.00 N ATOM 751 CA ALA A 46 8.109 -11.608 1.602 1.00 0.00 C ATOM 752 C ALA A 46 7.905 -10.301 2.385 1.00 0.00 C ATOM 753 O ALA A 46 6.861 -9.681 2.302 1.00 0.00 O ATOM 754 CB ALA A 46 6.952 -11.843 0.630 1.00 0.00 C ATOM 0 H ALA A 46 7.368 -12.739 3.257 1.00 0.00 H new ATOM 0 HA ALA A 46 9.063 -11.516 1.083 1.00 0.00 H new ATOM 0 HB1 ALA A 46 6.906 -11.022 -0.086 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.109 -12.781 0.097 1.00 0.00 H new ATOM 0 HB3 ALA A 46 6.015 -11.894 1.185 1.00 0.00 H new ATOM 760 N GLN A 47 8.897 -9.872 3.139 1.00 0.00 N ATOM 761 CA GLN A 47 8.752 -8.601 3.912 1.00 0.00 C ATOM 762 C GLN A 47 9.918 -7.648 3.595 1.00 0.00 C ATOM 763 O GLN A 47 10.391 -6.937 4.462 1.00 0.00 O ATOM 764 CB GLN A 47 8.782 -9.021 5.382 1.00 0.00 C ATOM 765 CG GLN A 47 7.744 -8.213 6.166 1.00 0.00 C ATOM 766 CD GLN A 47 7.160 -9.080 7.288 1.00 0.00 C ATOM 767 OE1 GLN A 47 7.868 -9.464 8.198 1.00 0.00 O ATOM 768 NE2 GLN A 47 5.892 -9.410 7.267 1.00 0.00 N ATOM 0 H GLN A 47 9.793 -10.347 3.249 1.00 0.00 H new ATOM 0 HA GLN A 47 7.834 -8.070 3.662 1.00 0.00 H new ATOM 0 HB2 GLN A 47 8.571 -10.087 5.471 1.00 0.00 H new ATOM 0 HB3 GLN A 47 9.776 -8.857 5.798 1.00 0.00 H new ATOM 0 HG2 GLN A 47 8.205 -7.319 6.586 1.00 0.00 H new ATOM 0 HG3 GLN A 47 6.949 -7.879 5.499 1.00 0.00 H new ATOM 0 HE21 GLN A 47 5.294 -9.090 6.505 1.00 0.00 H new ATOM 0 HE22 GLN A 47 5.503 -9.987 8.013 1.00 0.00 H new ATOM 777 N SER A 48 10.382 -7.619 2.360 1.00 0.00 N ATOM 778 CA SER A 48 11.508 -6.702 2.000 1.00 0.00 C ATOM 779 C SER A 48 10.996 -5.592 1.067 1.00 0.00 C ATOM 780 O SER A 48 11.172 -4.420 1.341 1.00 0.00 O ATOM 781 CB SER A 48 12.533 -7.580 1.280 1.00 0.00 C ATOM 782 OG SER A 48 13.838 -7.071 1.520 1.00 0.00 O ATOM 0 H SER A 48 10.027 -8.190 1.593 1.00 0.00 H new ATOM 0 HA SER A 48 11.942 -6.216 2.874 1.00 0.00 H new ATOM 0 HB2 SER A 48 12.460 -8.608 1.634 1.00 0.00 H new ATOM 0 HB3 SER A 48 12.327 -7.596 0.210 1.00 0.00 H new ATOM 0 HG SER A 48 14.498 -7.632 1.061 1.00 0.00 H new ATOM 788 N LEU A 49 10.356 -5.950 -0.030 1.00 0.00 N ATOM 789 CA LEU A 49 9.829 -4.892 -0.968 1.00 0.00 C ATOM 790 C LEU A 49 8.804 -3.971 -0.266 1.00 0.00 C ATOM 791 O LEU A 49 8.579 -2.861 -0.713 1.00 0.00 O ATOM 792 CB LEU A 49 9.166 -5.628 -2.151 1.00 0.00 C ATOM 793 CG LEU A 49 8.004 -6.507 -1.651 1.00 0.00 C ATOM 794 CD1 LEU A 49 6.740 -6.206 -2.462 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.367 -7.991 -1.811 1.00 0.00 C ATOM 0 H LEU A 49 10.177 -6.913 -0.314 1.00 0.00 H new ATOM 0 HA LEU A 49 10.644 -4.253 -1.307 1.00 0.00 H new ATOM 0 HB2 LEU A 49 8.797 -4.904 -2.877 1.00 0.00 H new ATOM 0 HB3 LEU A 49 9.904 -6.246 -2.663 1.00 0.00 H new ATOM 0 HG LEU A 49 7.822 -6.289 -0.599 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.921 -6.830 -2.105 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.474 -5.156 -2.344 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.924 -6.418 -3.515 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.542 -8.608 -1.456 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.556 -8.208 -2.862 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.262 -8.212 -1.229 1.00 0.00 H new ATOM 807 N ILE A 50 8.183 -4.398 0.823 1.00 0.00 N ATOM 808 CA ILE A 50 7.190 -3.498 1.513 1.00 0.00 C ATOM 809 C ILE A 50 7.937 -2.352 2.216 1.00 0.00 C ATOM 810 O ILE A 50 7.604 -1.195 2.041 1.00 0.00 O ATOM 811 CB ILE A 50 6.445 -4.370 2.545 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.707 -5.514 1.828 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.436 -3.517 3.324 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.679 -4.952 0.837 1.00 0.00 C ATOM 0 H ILE A 50 8.319 -5.312 1.254 1.00 0.00 H new ATOM 0 HA ILE A 50 6.489 -3.056 0.805 1.00 0.00 H new ATOM 0 HB ILE A 50 7.172 -4.789 3.241 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.424 -6.143 1.300 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.206 -6.147 2.560 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.915 -4.142 4.050 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.962 -2.717 3.845 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.713 -3.086 2.632 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.166 -5.775 0.339 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.952 -4.343 1.374 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.188 -4.338 0.094 1.00 0.00 H new ATOM 826 N ASP A 51 8.946 -2.662 3.007 1.00 0.00 N ATOM 827 CA ASP A 51 9.705 -1.564 3.709 1.00 0.00 C ATOM 828 C ASP A 51 10.425 -0.682 2.676 1.00 0.00 C ATOM 829 O ASP A 51 10.477 0.524 2.820 1.00 0.00 O ATOM 830 CB ASP A 51 10.730 -2.248 4.628 1.00 0.00 C ATOM 831 CG ASP A 51 10.002 -2.917 5.795 1.00 0.00 C ATOM 832 OD1 ASP A 51 10.166 -4.114 5.962 1.00 0.00 O ATOM 833 OD2 ASP A 51 9.294 -2.220 6.503 1.00 0.00 O ATOM 0 H ASP A 51 9.273 -3.610 3.195 1.00 0.00 H new ATOM 0 HA ASP A 51 9.033 -0.926 4.283 1.00 0.00 H new ATOM 0 HB2 ASP A 51 11.299 -2.990 4.067 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.444 -1.515 5.003 1.00 0.00 H new ATOM 838 N LYS A 52 10.983 -1.269 1.633 1.00 0.00 N ATOM 839 CA LYS A 52 11.699 -0.435 0.597 1.00 0.00 C ATOM 840 C LYS A 52 10.765 0.655 0.033 1.00 0.00 C ATOM 841 O LYS A 52 11.212 1.737 -0.300 1.00 0.00 O ATOM 842 CB LYS A 52 12.121 -1.396 -0.527 1.00 0.00 C ATOM 843 CG LYS A 52 13.283 -2.277 -0.047 1.00 0.00 C ATOM 844 CD LYS A 52 14.593 -1.810 -0.690 1.00 0.00 C ATOM 845 CE LYS A 52 14.921 -0.389 -0.221 1.00 0.00 C ATOM 846 NZ LYS A 52 15.327 -0.534 1.205 1.00 0.00 N ATOM 0 H LYS A 52 10.975 -2.273 1.455 1.00 0.00 H new ATOM 0 HA LYS A 52 12.560 0.068 1.036 1.00 0.00 H new ATOM 0 HB2 LYS A 52 11.277 -2.020 -0.821 1.00 0.00 H new ATOM 0 HB3 LYS A 52 12.422 -0.830 -1.409 1.00 0.00 H new ATOM 0 HG2 LYS A 52 13.363 -2.228 1.039 1.00 0.00 H new ATOM 0 HG3 LYS A 52 13.092 -3.318 -0.306 1.00 0.00 H new ATOM 0 HD2 LYS A 52 15.403 -2.488 -0.421 1.00 0.00 H new ATOM 0 HD3 LYS A 52 14.505 -1.833 -1.776 1.00 0.00 H new ATOM 0 HE2 LYS A 52 15.723 0.047 -0.817 1.00 0.00 H new ATOM 0 HE3 LYS A 52 14.057 0.268 -0.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 16.268 -0.114 1.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 14.638 -0.047 1.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 15.358 -1.543 1.456 1.00 0.00 H new ATOM 860 N THR A 53 9.476 0.388 -0.080 1.00 0.00 N ATOM 861 CA THR A 53 8.543 1.434 -0.627 1.00 0.00 C ATOM 862 C THR A 53 7.983 2.310 0.508 1.00 0.00 C ATOM 863 O THR A 53 7.787 3.498 0.330 1.00 0.00 O ATOM 864 CB THR A 53 7.406 0.672 -1.325 1.00 0.00 C ATOM 865 OG1 THR A 53 7.955 -0.207 -2.297 1.00 0.00 O ATOM 866 CG2 THR A 53 6.466 1.666 -2.007 1.00 0.00 C ATOM 0 H THR A 53 9.037 -0.496 0.179 1.00 0.00 H new ATOM 0 HA THR A 53 9.060 2.099 -1.318 1.00 0.00 H new ATOM 0 HB THR A 53 6.848 0.096 -0.587 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.164 -1.068 -1.879 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.660 1.124 -2.502 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.045 2.340 -1.261 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.021 2.244 -2.746 1.00 0.00 H new ATOM 874 N THR A 54 7.726 1.745 1.674 1.00 0.00 N ATOM 875 CA THR A 54 7.181 2.583 2.802 1.00 0.00 C ATOM 876 C THR A 54 8.317 3.366 3.482 1.00 0.00 C ATOM 877 O THR A 54 8.135 4.504 3.872 1.00 0.00 O ATOM 878 CB THR A 54 6.533 1.608 3.799 1.00 0.00 C ATOM 879 OG1 THR A 54 7.513 0.691 4.266 1.00 0.00 O ATOM 880 CG2 THR A 54 5.404 0.843 3.107 1.00 0.00 C ATOM 0 H THR A 54 7.867 0.758 1.890 1.00 0.00 H new ATOM 0 HA THR A 54 6.456 3.310 2.437 1.00 0.00 H new ATOM 0 HB THR A 54 6.126 2.166 4.642 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.554 -0.080 3.662 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.945 0.152 3.815 1.00 0.00 H new ATOM 0 HG22 THR A 54 4.653 1.547 2.749 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.808 0.283 2.263 1.00 0.00 H new ATOM 888 N ALA A 55 9.490 2.777 3.623 1.00 0.00 N ATOM 889 CA ALA A 55 10.623 3.524 4.277 1.00 0.00 C ATOM 890 C ALA A 55 11.239 4.516 3.277 1.00 0.00 C ATOM 891 O ALA A 55 11.579 5.627 3.637 1.00 0.00 O ATOM 892 CB ALA A 55 11.662 2.472 4.694 1.00 0.00 C ATOM 0 H ALA A 55 9.709 1.828 3.319 1.00 0.00 H new ATOM 0 HA ALA A 55 10.278 4.093 5.141 1.00 0.00 H new ATOM 0 HB1 ALA A 55 12.507 2.965 5.175 1.00 0.00 H new ATOM 0 HB2 ALA A 55 11.208 1.768 5.392 1.00 0.00 H new ATOM 0 HB3 ALA A 55 12.010 1.935 3.812 1.00 0.00 H new ATOM 898 N ALA A 56 11.383 4.132 2.021 1.00 0.00 N ATOM 899 CA ALA A 56 11.982 5.080 1.005 1.00 0.00 C ATOM 900 C ALA A 56 11.283 6.456 1.046 1.00 0.00 C ATOM 901 O ALA A 56 11.902 7.469 0.780 1.00 0.00 O ATOM 902 CB ALA A 56 11.775 4.433 -0.374 1.00 0.00 C ATOM 0 H ALA A 56 11.117 3.217 1.657 1.00 0.00 H new ATOM 0 HA ALA A 56 13.038 5.248 1.219 1.00 0.00 H new ATOM 0 HB1 ALA A 56 12.192 5.080 -1.146 1.00 0.00 H new ATOM 0 HB2 ALA A 56 12.277 3.466 -0.401 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.709 4.293 -0.554 1.00 0.00 H new ATOM 908 N PHE A 57 10.005 6.508 1.379 1.00 0.00 N ATOM 909 CA PHE A 57 9.303 7.840 1.430 1.00 0.00 C ATOM 910 C PHE A 57 9.575 8.534 2.774 1.00 0.00 C ATOM 911 O PHE A 57 9.759 9.736 2.823 1.00 0.00 O ATOM 912 CB PHE A 57 7.800 7.556 1.273 1.00 0.00 C ATOM 913 CG PHE A 57 7.429 7.591 -0.191 1.00 0.00 C ATOM 914 CD1 PHE A 57 6.992 6.425 -0.830 1.00 0.00 C ATOM 915 CD2 PHE A 57 7.523 8.790 -0.908 1.00 0.00 C ATOM 916 CE1 PHE A 57 6.648 6.457 -2.187 1.00 0.00 C ATOM 917 CE2 PHE A 57 7.179 8.822 -2.265 1.00 0.00 C ATOM 918 CZ PHE A 57 6.742 7.656 -2.904 1.00 0.00 C ATOM 0 H PHE A 57 9.428 5.700 1.613 1.00 0.00 H new ATOM 0 HA PHE A 57 9.661 8.500 0.640 1.00 0.00 H new ATOM 0 HB2 PHE A 57 7.557 6.582 1.697 1.00 0.00 H new ATOM 0 HB3 PHE A 57 7.220 8.297 1.824 1.00 0.00 H new ATOM 0 HD1 PHE A 57 6.920 5.500 -0.276 1.00 0.00 H new ATOM 0 HD2 PHE A 57 7.861 9.690 -0.415 1.00 0.00 H new ATOM 0 HE1 PHE A 57 6.310 5.557 -2.680 1.00 0.00 H new ATOM 0 HE2 PHE A 57 7.251 9.747 -2.819 1.00 0.00 H new ATOM 0 HZ PHE A 57 6.477 7.681 -3.951 1.00 0.00 H new ATOM 928 N GLN A 58 9.603 7.796 3.867 1.00 0.00 N ATOM 929 CA GLN A 58 9.862 8.435 5.193 1.00 0.00 C ATOM 930 C GLN A 58 10.821 7.572 6.031 1.00 0.00 C ATOM 931 O GLN A 58 10.399 6.870 6.931 1.00 0.00 O ATOM 932 CB GLN A 58 8.491 8.522 5.865 1.00 0.00 C ATOM 933 CG GLN A 58 7.821 9.844 5.488 1.00 0.00 C ATOM 934 CD GLN A 58 6.579 10.056 6.362 1.00 0.00 C ATOM 935 OE1 GLN A 58 6.695 10.407 7.519 1.00 0.00 O ATOM 936 NE2 GLN A 58 5.384 9.857 5.860 1.00 0.00 N ATOM 0 H GLN A 58 9.458 6.787 3.892 1.00 0.00 H new ATOM 0 HA GLN A 58 10.331 9.414 5.091 1.00 0.00 H new ATOM 0 HB2 GLN A 58 7.867 7.684 5.553 1.00 0.00 H new ATOM 0 HB3 GLN A 58 8.600 8.453 6.947 1.00 0.00 H new ATOM 0 HG2 GLN A 58 8.520 10.670 5.624 1.00 0.00 H new ATOM 0 HG3 GLN A 58 7.540 9.834 4.435 1.00 0.00 H new ATOM 0 HE21 GLN A 58 5.281 9.562 4.889 1.00 0.00 H new ATOM 0 HE22 GLN A 58 4.557 9.997 6.441 1.00 0.00 H new ATOM 945 N GLN A 59 12.108 7.618 5.748 1.00 0.00 N ATOM 946 CA GLN A 59 13.078 6.795 6.543 1.00 0.00 C ATOM 947 C GLN A 59 14.521 7.292 6.333 1.00 0.00 C ATOM 948 O GLN A 59 15.434 6.502 6.184 1.00 0.00 O ATOM 949 CB GLN A 59 12.922 5.372 6.008 1.00 0.00 C ATOM 950 CG GLN A 59 13.497 4.379 7.020 1.00 0.00 C ATOM 951 CD GLN A 59 12.445 4.073 8.093 1.00 0.00 C ATOM 952 OE1 GLN A 59 11.884 4.978 8.679 1.00 0.00 O ATOM 953 NE2 GLN A 59 12.147 2.830 8.382 1.00 0.00 N ATOM 0 H GLN A 59 12.522 8.185 5.008 1.00 0.00 H new ATOM 0 HA GLN A 59 12.880 6.858 7.613 1.00 0.00 H new ATOM 0 HB2 GLN A 59 11.870 5.154 5.827 1.00 0.00 H new ATOM 0 HB3 GLN A 59 13.437 5.273 5.053 1.00 0.00 H new ATOM 0 HG2 GLN A 59 13.794 3.460 6.515 1.00 0.00 H new ATOM 0 HG3 GLN A 59 14.393 4.793 7.482 1.00 0.00 H new ATOM 0 HE21 GLN A 59 12.615 2.067 7.893 1.00 0.00 H new ATOM 0 HE22 GLN A 59 11.447 2.626 9.096 1.00 0.00 H new ATOM 962 N GLY A 60 14.735 8.593 6.318 1.00 0.00 N ATOM 963 CA GLY A 60 16.117 9.122 6.117 1.00 0.00 C ATOM 964 C GLY A 60 16.075 10.311 5.146 1.00 0.00 C ATOM 965 O GLY A 60 16.439 11.416 5.503 1.00 0.00 O ATOM 0 H GLY A 60 14.012 9.303 6.436 1.00 0.00 H new ATOM 0 HA2 GLY A 60 16.541 9.433 7.072 1.00 0.00 H new ATOM 0 HA3 GLY A 60 16.764 8.339 5.722 1.00 0.00 H new ATOM 969 N LYS A 61 15.634 10.100 3.922 1.00 0.00 N ATOM 970 CA LYS A 61 15.575 11.226 2.943 1.00 0.00 C ATOM 971 C LYS A 61 14.128 11.471 2.505 1.00 0.00 C ATOM 972 O LYS A 61 13.619 10.670 1.738 1.00 0.00 O ATOM 973 CB LYS A 61 16.423 10.765 1.757 1.00 0.00 C ATOM 974 CG LYS A 61 17.163 11.965 1.162 1.00 0.00 C ATOM 975 CD LYS A 61 17.810 11.560 -0.164 1.00 0.00 C ATOM 976 CE LYS A 61 19.066 12.403 -0.399 1.00 0.00 C ATOM 977 NZ LYS A 61 18.570 13.669 -1.007 1.00 0.00 N ATOM 978 OXT LYS A 61 13.554 12.454 2.945 1.00 0.00 O ATOM 0 H LYS A 61 15.315 9.199 3.566 1.00 0.00 H new ATOM 0 HA LYS A 61 15.941 12.161 3.367 1.00 0.00 H new ATOM 0 HB2 LYS A 61 17.137 10.007 2.080 1.00 0.00 H new ATOM 0 HB3 LYS A 61 15.789 10.304 1.000 1.00 0.00 H new ATOM 0 HG2 LYS A 61 16.470 12.791 1.003 1.00 0.00 H new ATOM 0 HG3 LYS A 61 17.925 12.317 1.858 1.00 0.00 H new ATOM 0 HD2 LYS A 61 18.068 10.501 -0.146 1.00 0.00 H new ATOM 0 HD3 LYS A 61 17.105 11.703 -0.983 1.00 0.00 H new ATOM 0 HE2 LYS A 61 19.594 12.594 0.535 1.00 0.00 H new ATOM 0 HE3 LYS A 61 19.765 11.894 -1.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 19.374 14.301 -1.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 18.077 13.457 -1.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 17.912 14.135 -0.350 1.00 0.00 H new TER 992 LYS A 61 HETATM 993 ZN ZN A1062 -3.835 2.222 -0.033 1.00 0.00 ZN