USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=19 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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -161:sc= 0 (180deg=-0.323) 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= -0.0487 USER MOD Single : A 12 TYR OH : rot 165:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -2.13 X(o=-2.1,f=-1.9) USER MOD Single : A 17 SER OG : rot 180:sc= -1.42! 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 69:sc= 0.852 USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 75:sc= 0.949 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= -0.6 K(o=-0.6,f=-3.3!) 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 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.0078) USER MOD Single : A 40 LYS NZ :NH3+ -117:sc= 0 (180deg=-0.0852) USER MOD Single : A 42 MET CE :methyl -164:sc= -4.28! (180deg=-5.03!) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 47 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ -114:sc= 0 (180deg=-0.157) USER MOD Single : A 53 THR OG1 : rot 88:sc= 0.0962 USER MOD Single : A 54 THR OG1 : rot -135:sc= -1.53! USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.036) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -6.500 13.267 -16.964 1.00 0.00 N ATOM 2 CA MET A 1 -7.183 12.509 -15.876 1.00 0.00 C ATOM 3 C MET A 1 -6.226 12.298 -14.692 1.00 0.00 C ATOM 4 O MET A 1 -5.587 11.268 -14.600 1.00 0.00 O ATOM 5 CB MET A 1 -7.563 11.169 -16.506 1.00 0.00 C ATOM 6 CG MET A 1 -8.600 11.397 -17.607 1.00 0.00 C ATOM 7 SD MET A 1 -9.614 9.909 -17.799 1.00 0.00 S ATOM 8 CE MET A 1 -10.647 10.513 -19.157 1.00 0.00 C ATOM 0 H1 MET A 1 -7.212 13.680 -17.600 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.924 14.027 -16.549 1.00 0.00 H new ATOM 0 H3 MET A 1 -5.886 12.623 -17.503 1.00 0.00 H new ATOM 0 HA MET A 1 -8.053 13.038 -15.488 1.00 0.00 H new ATOM 0 HB2 MET A 1 -6.678 10.686 -16.920 1.00 0.00 H new ATOM 0 HB3 MET A 1 -7.965 10.499 -15.746 1.00 0.00 H new ATOM 0 HG2 MET A 1 -9.231 12.250 -17.356 1.00 0.00 H new ATOM 0 HG3 MET A 1 -8.102 11.634 -18.547 1.00 0.00 H new ATOM 0 HE1 MET A 1 -11.361 9.740 -19.443 1.00 0.00 H new ATOM 0 HE2 MET A 1 -11.186 11.404 -18.835 1.00 0.00 H new ATOM 0 HE3 MET A 1 -10.017 10.759 -20.012 1.00 0.00 H new ATOM 20 N PRO A 2 -6.151 13.279 -13.816 1.00 0.00 N ATOM 21 CA PRO A 2 -5.254 13.165 -12.640 1.00 0.00 C ATOM 22 C PRO A 2 -5.830 12.169 -11.620 1.00 0.00 C ATOM 23 O PRO A 2 -6.611 12.540 -10.765 1.00 0.00 O ATOM 24 CB PRO A 2 -5.232 14.579 -12.063 1.00 0.00 C ATOM 25 CG PRO A 2 -6.512 15.202 -12.517 1.00 0.00 C ATOM 26 CD PRO A 2 -6.876 14.561 -13.831 1.00 0.00 C ATOM 0 HA PRO A 2 -4.260 12.799 -12.896 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -5.166 14.560 -10.975 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -4.370 15.140 -12.425 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -7.300 15.044 -11.780 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -6.396 16.280 -12.633 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -7.952 14.410 -13.917 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.573 15.181 -14.675 1.00 0.00 H new ATOM 34 N LYS A 3 -5.455 10.908 -11.702 1.00 0.00 N ATOM 35 CA LYS A 3 -5.990 9.904 -10.734 1.00 0.00 C ATOM 36 C LYS A 3 -4.848 9.027 -10.194 1.00 0.00 C ATOM 37 O LYS A 3 -3.900 8.739 -10.901 1.00 0.00 O ATOM 38 CB LYS A 3 -6.979 9.063 -11.540 1.00 0.00 C ATOM 39 CG LYS A 3 -8.112 9.957 -12.050 1.00 0.00 C ATOM 40 CD LYS A 3 -9.372 9.116 -12.269 1.00 0.00 C ATOM 41 CE LYS A 3 -10.563 10.039 -12.533 1.00 0.00 C ATOM 42 NZ LYS A 3 -11.663 9.133 -12.966 1.00 0.00 N ATOM 0 H LYS A 3 -4.805 10.538 -12.396 1.00 0.00 H new ATOM 0 HA LYS A 3 -6.464 10.373 -9.872 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.470 8.589 -12.379 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.384 8.264 -10.919 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.313 10.751 -11.331 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.817 10.438 -12.983 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.229 8.440 -13.112 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.565 8.497 -11.393 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -10.839 10.594 -11.636 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.330 10.774 -13.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -12.516 9.693 -13.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -11.375 8.623 -13.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.868 8.449 -12.210 1.00 0.00 H new ATOM 56 N PHE A 4 -4.926 8.604 -8.948 1.00 0.00 N ATOM 57 CA PHE A 4 -3.834 7.750 -8.378 1.00 0.00 C ATOM 58 C PHE A 4 -4.327 6.299 -8.210 1.00 0.00 C ATOM 59 O PHE A 4 -5.516 6.042 -8.199 1.00 0.00 O ATOM 60 CB PHE A 4 -3.497 8.382 -7.019 1.00 0.00 C ATOM 61 CG PHE A 4 -2.431 7.569 -6.321 1.00 0.00 C ATOM 62 CD1 PHE A 4 -2.751 6.844 -5.168 1.00 0.00 C ATOM 63 CD2 PHE A 4 -1.127 7.537 -6.829 1.00 0.00 C ATOM 64 CE1 PHE A 4 -1.768 6.087 -4.522 1.00 0.00 C ATOM 65 CE2 PHE A 4 -0.142 6.781 -6.182 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.463 6.055 -5.028 1.00 0.00 C ATOM 0 H PHE A 4 -5.693 8.813 -8.309 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.958 7.708 -9.026 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.151 9.406 -7.161 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.392 8.431 -6.399 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.757 6.869 -4.777 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.881 8.095 -7.720 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.016 5.527 -3.632 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.865 6.758 -6.572 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.296 5.471 -4.529 1.00 0.00 H new ATOM 76 N TYR A 5 -3.419 5.349 -8.082 1.00 0.00 N ATOM 77 CA TYR A 5 -3.838 3.923 -7.920 1.00 0.00 C ATOM 78 C TYR A 5 -3.020 3.258 -6.798 1.00 0.00 C ATOM 79 O TYR A 5 -1.821 3.450 -6.708 1.00 0.00 O ATOM 80 CB TYR A 5 -3.526 3.274 -9.274 1.00 0.00 C ATOM 81 CG TYR A 5 -3.889 1.806 -9.241 1.00 0.00 C ATOM 82 CD1 TYR A 5 -5.173 1.410 -8.853 1.00 0.00 C ATOM 83 CD2 TYR A 5 -2.939 0.843 -9.602 1.00 0.00 C ATOM 84 CE1 TYR A 5 -5.509 0.052 -8.824 1.00 0.00 C ATOM 85 CE2 TYR A 5 -3.275 -0.517 -9.573 1.00 0.00 C ATOM 86 CZ TYR A 5 -4.560 -0.912 -9.185 1.00 0.00 C ATOM 87 OH TYR A 5 -4.891 -2.251 -9.157 1.00 0.00 O ATOM 0 H TYR A 5 -2.411 5.506 -8.084 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.889 3.821 -7.648 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.083 3.777 -10.064 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.467 3.390 -9.507 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.906 2.153 -8.575 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.948 1.148 -9.903 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.501 -0.253 -8.523 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.542 -1.260 -9.850 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.118 -2.785 -9.437 1.00 0.00 H new ATOM 97 N CYS A 6 -3.650 2.473 -5.946 1.00 0.00 N ATOM 98 CA CYS A 6 -2.893 1.801 -4.846 1.00 0.00 C ATOM 99 C CYS A 6 -3.004 0.275 -4.978 1.00 0.00 C ATOM 100 O CYS A 6 -3.971 -0.315 -4.533 1.00 0.00 O ATOM 101 CB CYS A 6 -3.554 2.268 -3.546 1.00 0.00 C ATOM 102 SG CYS A 6 -2.569 1.700 -2.137 1.00 0.00 S ATOM 0 H CYS A 6 -4.650 2.273 -5.969 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.833 2.052 -4.874 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.633 3.355 -3.535 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.568 1.874 -3.478 1.00 0.00 H new ATOM 107 N ASP A 7 -2.023 -0.378 -5.577 1.00 0.00 N ATOM 108 CA ASP A 7 -2.101 -1.883 -5.714 1.00 0.00 C ATOM 109 C ASP A 7 -2.336 -2.534 -4.336 1.00 0.00 C ATOM 110 O ASP A 7 -3.049 -3.514 -4.227 1.00 0.00 O ATOM 111 CB ASP A 7 -0.758 -2.349 -6.306 1.00 0.00 C ATOM 112 CG ASP A 7 0.393 -1.920 -5.392 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.874 -0.811 -5.558 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.771 -2.707 -4.539 1.00 0.00 O ATOM 0 H ASP A 7 -1.187 0.054 -5.970 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.930 -2.173 -6.359 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.758 -3.433 -6.420 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.622 -1.923 -7.300 1.00 0.00 H new ATOM 119 N TYR A 8 -1.758 -1.989 -3.280 1.00 0.00 N ATOM 120 CA TYR A 8 -1.981 -2.589 -1.914 1.00 0.00 C ATOM 121 C TYR A 8 -3.480 -2.552 -1.557 1.00 0.00 C ATOM 122 O TYR A 8 -3.975 -3.429 -0.875 1.00 0.00 O ATOM 123 CB TYR A 8 -1.188 -1.729 -0.915 1.00 0.00 C ATOM 124 CG TYR A 8 0.289 -1.833 -1.213 1.00 0.00 C ATOM 125 CD1 TYR A 8 0.998 -2.978 -0.833 1.00 0.00 C ATOM 126 CD2 TYR A 8 0.950 -0.785 -1.865 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.368 -3.075 -1.106 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.320 -0.883 -2.138 1.00 0.00 C ATOM 129 CZ TYR A 8 3.029 -2.028 -1.759 1.00 0.00 C ATOM 130 OH TYR A 8 4.379 -2.125 -2.028 1.00 0.00 O ATOM 0 H TYR A 8 -1.152 -1.169 -3.303 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.653 -3.628 -1.888 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.509 -0.690 -0.980 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.387 -2.061 0.104 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.489 -3.786 -0.329 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.403 0.099 -2.157 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.915 -3.959 -0.812 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.829 -0.074 -2.641 1.00 0.00 H new ATOM 0 HH TYR A 8 4.680 -1.313 -2.486 1.00 0.00 H new ATOM 140 N CYS A 9 -4.209 -1.545 -2.008 1.00 0.00 N ATOM 141 CA CYS A 9 -5.674 -1.472 -1.678 1.00 0.00 C ATOM 142 C CYS A 9 -6.558 -2.031 -2.817 1.00 0.00 C ATOM 143 O CYS A 9 -7.763 -2.111 -2.665 1.00 0.00 O ATOM 144 CB CYS A 9 -5.969 0.018 -1.467 1.00 0.00 C ATOM 145 SG CYS A 9 -5.357 0.529 0.154 1.00 0.00 S ATOM 0 H CYS A 9 -3.854 -0.781 -2.583 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.900 -2.075 -0.799 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.493 0.608 -2.250 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.041 0.201 -1.537 1.00 0.00 H new ATOM 150 N ASP A 10 -5.998 -2.419 -3.956 1.00 0.00 N ATOM 151 CA ASP A 10 -6.845 -2.958 -5.073 1.00 0.00 C ATOM 152 C ASP A 10 -7.975 -1.971 -5.420 1.00 0.00 C ATOM 153 O ASP A 10 -9.090 -2.374 -5.694 1.00 0.00 O ATOM 154 CB ASP A 10 -7.425 -4.276 -4.549 1.00 0.00 C ATOM 155 CG ASP A 10 -7.755 -5.194 -5.727 1.00 0.00 C ATOM 156 OD1 ASP A 10 -6.857 -5.478 -6.502 1.00 0.00 O ATOM 157 OD2 ASP A 10 -8.902 -5.596 -5.836 1.00 0.00 O ATOM 0 H ASP A 10 -4.998 -2.383 -4.152 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.265 -3.106 -5.984 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.710 -4.762 -3.885 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.323 -4.082 -3.963 1.00 0.00 H new ATOM 162 N THR A 11 -7.695 -0.684 -5.414 1.00 0.00 N ATOM 163 CA THR A 11 -8.755 0.317 -5.745 1.00 0.00 C ATOM 164 C THR A 11 -8.149 1.477 -6.552 1.00 0.00 C ATOM 165 O THR A 11 -6.943 1.576 -6.681 1.00 0.00 O ATOM 166 CB THR A 11 -9.285 0.810 -4.393 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.297 1.782 -4.612 1.00 0.00 O ATOM 168 CG2 THR A 11 -8.148 1.433 -3.576 1.00 0.00 C ATOM 0 H THR A 11 -6.780 -0.290 -5.194 1.00 0.00 H new ATOM 0 HA THR A 11 -9.552 -0.111 -6.353 1.00 0.00 H new ATOM 0 HB THR A 11 -9.697 -0.035 -3.841 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.639 2.098 -3.750 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.536 1.780 -2.618 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.372 0.687 -3.405 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.726 2.276 -4.123 1.00 0.00 H new ATOM 176 N TYR A 12 -8.969 2.348 -7.099 1.00 0.00 N ATOM 177 CA TYR A 12 -8.424 3.487 -7.897 1.00 0.00 C ATOM 178 C TYR A 12 -8.812 4.827 -7.253 1.00 0.00 C ATOM 179 O TYR A 12 -9.952 5.030 -6.882 1.00 0.00 O ATOM 180 CB TYR A 12 -9.073 3.340 -9.270 1.00 0.00 C ATOM 181 CG TYR A 12 -8.241 4.057 -10.307 1.00 0.00 C ATOM 182 CD1 TYR A 12 -7.066 3.468 -10.786 1.00 0.00 C ATOM 183 CD2 TYR A 12 -8.645 5.307 -10.792 1.00 0.00 C ATOM 184 CE1 TYR A 12 -6.293 4.125 -11.748 1.00 0.00 C ATOM 185 CE2 TYR A 12 -7.872 5.965 -11.756 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.696 5.375 -12.234 1.00 0.00 C ATOM 187 OH TYR A 12 -5.934 6.024 -13.185 1.00 0.00 O ATOM 0 H TYR A 12 -9.986 2.316 -7.026 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.336 3.473 -7.953 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.164 2.285 -9.529 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -10.082 3.752 -9.252 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -6.755 2.504 -10.412 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -9.552 5.763 -10.423 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.386 3.669 -12.116 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -8.183 6.929 -12.131 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.459 6.747 -13.587 1.00 0.00 H new ATOM 197 N LEU A 13 -7.877 5.749 -7.124 1.00 0.00 N ATOM 198 CA LEU A 13 -8.220 7.076 -6.508 1.00 0.00 C ATOM 199 C LEU A 13 -8.669 8.054 -7.604 1.00 0.00 C ATOM 200 O LEU A 13 -8.405 7.838 -8.772 1.00 0.00 O ATOM 201 CB LEU A 13 -6.939 7.580 -5.826 1.00 0.00 C ATOM 202 CG LEU A 13 -6.740 6.843 -4.499 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.895 5.589 -4.732 1.00 0.00 C ATOM 204 CD2 LEU A 13 -6.022 7.762 -3.506 1.00 0.00 C ATOM 0 H LEU A 13 -6.905 5.641 -7.415 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.035 6.990 -5.789 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.080 7.417 -6.477 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.006 8.654 -5.651 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.711 6.558 -4.095 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.754 5.065 -3.787 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.404 4.933 -5.438 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.924 5.875 -5.137 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.880 7.237 -2.561 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.051 8.048 -3.911 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.623 8.656 -3.338 1.00 0.00 H new ATOM 216 N THR A 14 -9.347 9.127 -7.246 1.00 0.00 N ATOM 217 CA THR A 14 -9.804 10.102 -8.295 1.00 0.00 C ATOM 218 C THR A 14 -8.856 11.319 -8.403 1.00 0.00 C ATOM 219 O THR A 14 -8.826 11.979 -9.425 1.00 0.00 O ATOM 220 CB THR A 14 -11.225 10.539 -7.884 1.00 0.00 C ATOM 221 OG1 THR A 14 -11.785 11.335 -8.918 1.00 0.00 O ATOM 222 CG2 THR A 14 -11.194 11.351 -6.582 1.00 0.00 C ATOM 0 H THR A 14 -9.600 9.366 -6.287 1.00 0.00 H new ATOM 0 HA THR A 14 -9.799 9.637 -9.281 1.00 0.00 H new ATOM 0 HB THR A 14 -11.830 9.647 -7.722 1.00 0.00 H new ATOM 0 HG1 THR A 14 -12.689 11.614 -8.663 1.00 0.00 H new ATOM 0 HG21 THR A 14 -12.208 11.647 -6.314 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.771 10.742 -5.783 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.581 12.241 -6.723 1.00 0.00 H new ATOM 230 N HIS A 15 -8.079 11.628 -7.378 1.00 0.00 N ATOM 231 CA HIS A 15 -7.156 12.799 -7.472 1.00 0.00 C ATOM 232 C HIS A 15 -5.696 12.327 -7.408 1.00 0.00 C ATOM 233 O HIS A 15 -5.377 11.391 -6.698 1.00 0.00 O ATOM 234 CB HIS A 15 -7.485 13.674 -6.260 1.00 0.00 C ATOM 235 CG HIS A 15 -8.919 14.129 -6.331 1.00 0.00 C ATOM 236 ND1 HIS A 15 -9.499 14.577 -7.507 1.00 0.00 N ATOM 237 CD2 HIS A 15 -9.899 14.211 -5.373 1.00 0.00 C ATOM 238 CE1 HIS A 15 -10.774 14.905 -7.229 1.00 0.00 C ATOM 239 NE2 HIS A 15 -11.070 14.701 -5.943 1.00 0.00 N ATOM 0 H HIS A 15 -8.050 11.121 -6.494 1.00 0.00 H new ATOM 0 HA HIS A 15 -7.279 13.342 -8.409 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.317 13.114 -5.340 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.821 14.538 -6.233 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.779 13.937 -4.335 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -11.473 15.287 -7.958 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.963 14.868 -5.478 1.00 0.00 H new ATOM 247 N ASP A 16 -4.805 12.963 -8.140 1.00 0.00 N ATOM 248 CA ASP A 16 -3.374 12.543 -8.108 1.00 0.00 C ATOM 249 C ASP A 16 -2.487 13.750 -7.764 1.00 0.00 C ATOM 250 O ASP A 16 -2.077 14.490 -8.638 1.00 0.00 O ATOM 251 CB ASP A 16 -3.084 12.037 -9.522 1.00 0.00 C ATOM 252 CG ASP A 16 -1.629 11.573 -9.617 1.00 0.00 C ATOM 253 OD1 ASP A 16 -0.787 12.392 -9.954 1.00 0.00 O ATOM 254 OD2 ASP A 16 -1.379 10.409 -9.352 1.00 0.00 O ATOM 0 H ASP A 16 -5.012 13.751 -8.754 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.174 11.778 -7.358 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.755 11.214 -9.769 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.271 12.829 -10.247 1.00 0.00 H new ATOM 259 N SER A 17 -2.191 13.959 -6.498 1.00 0.00 N ATOM 260 CA SER A 17 -1.338 15.120 -6.107 1.00 0.00 C ATOM 261 C SER A 17 -0.403 14.722 -4.953 1.00 0.00 C ATOM 262 O SER A 17 -0.459 13.603 -4.484 1.00 0.00 O ATOM 263 CB SER A 17 -2.329 16.199 -5.658 1.00 0.00 C ATOM 264 OG SER A 17 -2.035 17.415 -6.331 1.00 0.00 O ATOM 0 H SER A 17 -2.505 13.374 -5.724 1.00 0.00 H new ATOM 0 HA SER A 17 -0.702 15.466 -6.922 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.350 15.886 -5.878 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.265 16.342 -4.579 1.00 0.00 H new ATOM 0 HG SER A 17 -2.668 18.107 -6.047 1.00 0.00 H new ATOM 270 N PRO A 18 0.430 15.647 -4.525 1.00 0.00 N ATOM 271 CA PRO A 18 1.368 15.350 -3.413 1.00 0.00 C ATOM 272 C PRO A 18 0.616 15.222 -2.072 1.00 0.00 C ATOM 273 O PRO A 18 1.051 14.501 -1.192 1.00 0.00 O ATOM 274 CB PRO A 18 2.313 16.550 -3.403 1.00 0.00 C ATOM 275 CG PRO A 18 1.537 17.659 -4.035 1.00 0.00 C ATOM 276 CD PRO A 18 0.583 17.028 -5.015 1.00 0.00 C ATOM 0 HA PRO A 18 1.893 14.404 -3.546 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.613 16.807 -2.387 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.225 16.339 -3.961 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.994 18.228 -3.280 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.204 18.356 -4.541 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.372 17.552 -5.036 1.00 0.00 H new ATOM 0 HD3 PRO A 18 0.981 17.050 -6.030 1.00 0.00 H new ATOM 284 N SER A 19 -0.507 15.898 -1.902 1.00 0.00 N ATOM 285 CA SER A 19 -1.258 15.779 -0.606 1.00 0.00 C ATOM 286 C SER A 19 -2.299 14.652 -0.703 1.00 0.00 C ATOM 287 O SER A 19 -2.467 13.884 0.225 1.00 0.00 O ATOM 288 CB SER A 19 -1.948 17.131 -0.381 1.00 0.00 C ATOM 289 OG SER A 19 -1.864 17.478 0.995 1.00 0.00 O ATOM 0 H SER A 19 -0.928 16.517 -2.595 1.00 0.00 H new ATOM 0 HA SER A 19 -0.592 15.538 0.222 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.474 17.900 -0.991 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.992 17.076 -0.691 1.00 0.00 H new ATOM 0 HG SER A 19 -2.302 18.342 1.142 1.00 0.00 H new ATOM 295 N VAL A 20 -2.999 14.539 -1.817 1.00 0.00 N ATOM 296 CA VAL A 20 -4.027 13.437 -1.944 1.00 0.00 C ATOM 297 C VAL A 20 -3.344 12.068 -1.779 1.00 0.00 C ATOM 298 O VAL A 20 -3.750 11.271 -0.955 1.00 0.00 O ATOM 299 CB VAL A 20 -4.648 13.566 -3.350 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.681 12.451 -3.577 1.00 0.00 C ATOM 301 CG2 VAL A 20 -5.334 14.931 -3.479 1.00 0.00 C ATOM 0 H VAL A 20 -2.908 15.148 -2.630 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.796 13.520 -1.176 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.860 13.477 -4.097 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.113 12.552 -4.573 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.193 11.480 -3.490 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.471 12.529 -2.830 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.774 15.025 -4.472 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.117 15.017 -2.726 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.600 15.723 -3.331 1.00 0.00 H new ATOM 311 N ARG A 21 -2.311 11.785 -2.553 1.00 0.00 N ATOM 312 CA ARG A 21 -1.618 10.449 -2.413 1.00 0.00 C ATOM 313 C ARG A 21 -1.152 10.256 -0.962 1.00 0.00 C ATOM 314 O ARG A 21 -1.439 9.244 -0.350 1.00 0.00 O ATOM 315 CB ARG A 21 -0.408 10.473 -3.360 1.00 0.00 C ATOM 316 CG ARG A 21 -0.880 10.247 -4.798 1.00 0.00 C ATOM 317 CD ARG A 21 0.191 10.746 -5.771 1.00 0.00 C ATOM 318 NE ARG A 21 1.375 9.879 -5.516 1.00 0.00 N ATOM 319 CZ ARG A 21 2.375 10.332 -4.811 1.00 0.00 C ATOM 320 NH1 ARG A 21 2.705 9.741 -3.694 1.00 0.00 N ATOM 321 NH2 ARG A 21 3.046 11.373 -5.221 1.00 0.00 N ATOM 0 H ARG A 21 -1.923 12.407 -3.262 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.289 9.627 -2.663 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.109 11.429 -3.282 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.306 9.700 -3.075 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.074 9.188 -4.966 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.818 10.774 -4.971 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.145 10.662 -6.805 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.425 11.796 -5.596 1.00 0.00 H new ATOM 0 HE ARG A 21 1.404 8.931 -5.892 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.181 8.926 -3.374 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.487 10.094 -3.142 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.789 11.834 -6.094 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.828 11.726 -4.669 1.00 0.00 H new ATOM 335 N LYS A 22 -0.457 11.225 -0.395 1.00 0.00 N ATOM 336 CA LYS A 22 -0.010 11.073 1.036 1.00 0.00 C ATOM 337 C LYS A 22 -1.251 10.958 1.933 1.00 0.00 C ATOM 338 O LYS A 22 -1.286 10.151 2.842 1.00 0.00 O ATOM 339 CB LYS A 22 0.798 12.331 1.393 1.00 0.00 C ATOM 340 CG LYS A 22 2.225 12.191 0.861 1.00 0.00 C ATOM 341 CD LYS A 22 2.936 13.542 0.947 1.00 0.00 C ATOM 342 CE LYS A 22 3.482 13.743 2.362 1.00 0.00 C ATOM 343 NZ LYS A 22 4.904 13.307 2.290 1.00 0.00 N ATOM 0 H LYS A 22 -0.185 12.096 -0.850 1.00 0.00 H new ATOM 0 HA LYS A 22 0.601 10.182 1.177 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.324 13.214 0.964 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.814 12.471 2.474 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.769 11.444 1.440 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.207 11.843 -0.172 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.750 13.583 0.223 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.244 14.346 0.695 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.404 14.785 2.671 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.924 13.152 3.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.348 13.415 3.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.947 12.309 2.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.412 13.892 1.596 1.00 0.00 H new ATOM 357 N THR A 23 -2.292 11.737 1.667 1.00 0.00 N ATOM 358 CA THR A 23 -3.546 11.624 2.505 1.00 0.00 C ATOM 359 C THR A 23 -4.008 10.156 2.491 1.00 0.00 C ATOM 360 O THR A 23 -4.352 9.599 3.517 1.00 0.00 O ATOM 361 CB THR A 23 -4.602 12.534 1.844 1.00 0.00 C ATOM 362 OG1 THR A 23 -4.157 13.882 1.897 1.00 0.00 O ATOM 363 CG2 THR A 23 -5.938 12.415 2.582 1.00 0.00 C ATOM 0 H THR A 23 -2.327 12.432 0.921 1.00 0.00 H new ATOM 0 HA THR A 23 -3.384 11.926 3.540 1.00 0.00 H new ATOM 0 HB THR A 23 -4.739 12.226 0.807 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.389 13.997 1.299 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.675 13.062 2.106 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.284 11.382 2.545 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.808 12.716 3.621 1.00 0.00 H new ATOM 371 N HIS A 24 -3.976 9.514 1.337 1.00 0.00 N ATOM 372 CA HIS A 24 -4.372 8.066 1.280 1.00 0.00 C ATOM 373 C HIS A 24 -3.397 7.247 2.151 1.00 0.00 C ATOM 374 O HIS A 24 -3.795 6.305 2.810 1.00 0.00 O ATOM 375 CB HIS A 24 -4.257 7.634 -0.197 1.00 0.00 C ATOM 376 CG HIS A 24 -4.580 6.168 -0.319 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.864 5.701 -0.557 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.795 5.051 -0.192 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.810 4.356 -0.561 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.569 3.908 -0.340 1.00 0.00 N ATOM 0 H HIS A 24 -3.697 9.926 0.447 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.385 7.906 1.650 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.940 8.220 -0.812 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.250 7.827 -0.566 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.697 6.272 -0.702 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.731 5.059 -0.004 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.665 3.716 -0.723 1.00 0.00 H new ATOM 388 N CYS A 25 -2.123 7.597 2.155 1.00 0.00 N ATOM 389 CA CYS A 25 -1.137 6.832 2.981 1.00 0.00 C ATOM 390 C CYS A 25 -0.856 7.569 4.302 1.00 0.00 C ATOM 391 O CYS A 25 0.284 7.695 4.708 1.00 0.00 O ATOM 392 CB CYS A 25 0.132 6.775 2.129 1.00 0.00 C ATOM 393 SG CYS A 25 1.143 5.363 2.640 1.00 0.00 S ATOM 0 H CYS A 25 -1.732 8.375 1.624 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.505 5.840 3.242 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.129 6.685 1.075 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.698 7.700 2.240 1.00 0.00 H new ATOM 0 HG CYS A 25 2.220 5.315 1.914 1.00 0.00 H new ATOM 399 N SER A 26 -1.878 8.052 4.977 1.00 0.00 N ATOM 400 CA SER A 26 -1.647 8.770 6.266 1.00 0.00 C ATOM 401 C SER A 26 -2.305 8.005 7.424 1.00 0.00 C ATOM 402 O SER A 26 -2.851 8.604 8.331 1.00 0.00 O ATOM 403 CB SER A 26 -2.307 10.136 6.084 1.00 0.00 C ATOM 404 OG SER A 26 -1.366 11.042 5.522 1.00 0.00 O ATOM 0 H SER A 26 -2.854 7.978 4.689 1.00 0.00 H new ATOM 0 HA SER A 26 -0.587 8.859 6.504 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.177 10.048 5.434 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.662 10.512 7.044 1.00 0.00 H new ATOM 0 HG SER A 26 -1.242 10.837 4.572 1.00 0.00 H new ATOM 410 N GLY A 27 -2.261 6.685 7.406 1.00 0.00 N ATOM 411 CA GLY A 27 -2.888 5.905 8.509 1.00 0.00 C ATOM 412 C GLY A 27 -2.007 4.697 8.850 1.00 0.00 C ATOM 413 O GLY A 27 -1.643 3.930 7.978 1.00 0.00 O ATOM 0 H GLY A 27 -1.819 6.127 6.676 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.013 6.536 9.389 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.882 5.571 8.212 1.00 0.00 H new ATOM 417 N ARG A 28 -1.673 4.506 10.112 1.00 0.00 N ATOM 418 CA ARG A 28 -0.822 3.316 10.486 1.00 0.00 C ATOM 419 C ARG A 28 -1.476 2.005 9.993 1.00 0.00 C ATOM 420 O ARG A 28 -0.788 1.035 9.736 1.00 0.00 O ATOM 421 CB ARG A 28 -0.724 3.318 12.021 1.00 0.00 C ATOM 422 CG ARG A 28 0.151 2.151 12.487 1.00 0.00 C ATOM 423 CD ARG A 28 0.472 2.313 13.975 1.00 0.00 C ATOM 424 NE ARG A 28 -0.833 2.140 14.670 1.00 0.00 N ATOM 425 CZ ARG A 28 -1.126 0.999 15.231 1.00 0.00 C ATOM 426 NH1 ARG A 28 -0.319 0.480 16.116 1.00 0.00 N ATOM 427 NH2 ARG A 28 -2.226 0.376 14.908 1.00 0.00 N ATOM 0 H ARG A 28 -1.946 5.110 10.888 1.00 0.00 H new ATOM 0 HA ARG A 28 0.164 3.379 10.025 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.301 4.262 12.366 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.719 3.235 12.458 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.365 1.206 12.317 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.073 2.120 11.907 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.197 1.570 14.306 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.903 3.293 14.182 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.498 2.913 14.708 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.541 0.966 16.369 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.548 -0.412 16.554 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.857 0.781 14.217 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.455 -0.516 15.347 1.00 0.00 H new ATOM 441 N LYS A 29 -2.792 1.962 9.859 1.00 0.00 N ATOM 442 CA LYS A 29 -3.450 0.691 9.382 1.00 0.00 C ATOM 443 C LYS A 29 -2.982 0.338 7.960 1.00 0.00 C ATOM 444 O LYS A 29 -2.875 -0.826 7.622 1.00 0.00 O ATOM 445 CB LYS A 29 -4.968 0.940 9.389 1.00 0.00 C ATOM 446 CG LYS A 29 -5.697 -0.366 9.708 1.00 0.00 C ATOM 447 CD LYS A 29 -7.176 -0.077 9.975 1.00 0.00 C ATOM 448 CE LYS A 29 -7.979 -0.287 8.690 1.00 0.00 C ATOM 449 NZ LYS A 29 -9.312 0.313 8.968 1.00 0.00 N ATOM 0 H LYS A 29 -3.426 2.736 10.055 1.00 0.00 H new ATOM 0 HA LYS A 29 -3.185 -0.143 10.032 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.219 1.700 10.129 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.289 1.321 8.420 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.597 -1.063 8.876 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -5.246 -0.842 10.579 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.549 -0.734 10.761 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.299 0.946 10.330 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.498 0.197 7.840 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.066 -1.346 8.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.921 0.208 8.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.749 -0.172 9.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.199 1.323 9.189 1.00 0.00 H new ATOM 463 N HIS A 30 -2.709 1.320 7.113 1.00 0.00 N ATOM 464 CA HIS A 30 -2.255 0.993 5.704 1.00 0.00 C ATOM 465 C HIS A 30 -1.080 -0.005 5.733 1.00 0.00 C ATOM 466 O HIS A 30 -1.014 -0.905 4.917 1.00 0.00 O ATOM 467 CB HIS A 30 -1.803 2.314 5.063 1.00 0.00 C ATOM 468 CG HIS A 30 -1.879 2.193 3.565 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.760 1.970 2.778 1.00 0.00 N ATOM 470 CD2 HIS A 30 -2.939 2.259 2.697 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.171 1.910 1.497 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.493 2.082 1.390 1.00 0.00 N ATOM 0 H HIS A 30 -2.779 2.314 7.329 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.065 0.535 5.136 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.436 3.133 5.406 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.784 2.550 5.369 1.00 0.00 H new ATOM 0 HD1 HIS A 30 0.200 1.870 3.109 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.967 2.424 2.985 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.513 1.743 0.657 1.00 0.00 H new ATOM 480 N LYS A 31 -0.161 0.137 6.671 1.00 0.00 N ATOM 481 CA LYS A 31 0.988 -0.835 6.732 1.00 0.00 C ATOM 482 C LYS A 31 0.442 -2.238 7.023 1.00 0.00 C ATOM 483 O LYS A 31 0.683 -3.166 6.273 1.00 0.00 O ATOM 484 CB LYS A 31 1.912 -0.371 7.870 1.00 0.00 C ATOM 485 CG LYS A 31 3.326 -0.906 7.631 1.00 0.00 C ATOM 486 CD LYS A 31 4.247 -0.436 8.757 1.00 0.00 C ATOM 487 CE LYS A 31 5.525 -1.277 8.758 1.00 0.00 C ATOM 488 NZ LYS A 31 6.582 -0.372 9.288 1.00 0.00 N ATOM 0 H LYS A 31 -0.156 0.868 7.382 1.00 0.00 H new ATOM 0 HA LYS A 31 1.536 -0.869 5.791 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.927 0.718 7.919 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.534 -0.728 8.828 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.312 -1.995 7.589 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.701 -0.555 6.670 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.493 0.618 8.624 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.739 -0.526 9.717 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.414 -2.163 9.383 1.00 0.00 H new ATOM 0 HE3 LYS A 31 5.770 -1.624 7.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.490 -0.879 9.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.670 0.459 8.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.326 -0.063 10.247 1.00 0.00 H new ATOM 502 N GLU A 32 -0.313 -2.402 8.094 1.00 0.00 N ATOM 503 CA GLU A 32 -0.890 -3.763 8.394 1.00 0.00 C ATOM 504 C GLU A 32 -1.785 -4.200 7.222 1.00 0.00 C ATOM 505 O GLU A 32 -1.776 -5.351 6.827 1.00 0.00 O ATOM 506 CB GLU A 32 -1.726 -3.624 9.676 1.00 0.00 C ATOM 507 CG GLU A 32 -0.804 -3.672 10.896 1.00 0.00 C ATOM 508 CD GLU A 32 -1.643 -3.630 12.174 1.00 0.00 C ATOM 509 OE1 GLU A 32 -2.566 -4.422 12.280 1.00 0.00 O ATOM 510 OE2 GLU A 32 -1.350 -2.807 13.026 1.00 0.00 O ATOM 0 H GLU A 32 -0.551 -1.668 8.761 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.107 -4.509 8.527 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -2.279 -2.685 9.662 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.462 -4.426 9.731 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -0.202 -4.580 10.874 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.112 -2.830 10.875 1.00 0.00 H new ATOM 517 N ASN A 33 -2.549 -3.285 6.648 1.00 0.00 N ATOM 518 CA ASN A 33 -3.429 -3.663 5.482 1.00 0.00 C ATOM 519 C ASN A 33 -2.577 -4.276 4.356 1.00 0.00 C ATOM 520 O ASN A 33 -2.993 -5.218 3.708 1.00 0.00 O ATOM 521 CB ASN A 33 -4.093 -2.364 4.995 1.00 0.00 C ATOM 522 CG ASN A 33 -5.301 -2.042 5.883 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.337 -2.430 7.034 1.00 0.00 O ATOM 524 ND2 ASN A 33 -6.300 -1.343 5.401 1.00 0.00 N ATOM 0 H ASN A 33 -2.600 -2.307 6.933 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.176 -4.401 5.774 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.376 -1.543 5.026 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.409 -2.472 3.958 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -7.103 -1.127 5.992 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -6.274 -1.015 4.435 1.00 0.00 H new ATOM 531 N VAL A 34 -1.383 -3.759 4.121 1.00 0.00 N ATOM 532 CA VAL A 34 -0.517 -4.343 3.028 1.00 0.00 C ATOM 533 C VAL A 34 -0.290 -5.848 3.278 1.00 0.00 C ATOM 534 O VAL A 34 -0.220 -6.623 2.342 1.00 0.00 O ATOM 535 CB VAL A 34 0.814 -3.561 3.062 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.838 -4.186 2.097 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.541 -2.112 2.645 1.00 0.00 C ATOM 0 H VAL A 34 -0.976 -2.973 4.628 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.988 -4.253 2.049 1.00 0.00 H new ATOM 0 HB VAL A 34 1.225 -3.597 4.071 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.768 -3.619 2.137 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.029 -5.219 2.388 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.442 -4.163 1.082 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.472 -1.546 2.664 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.127 -2.095 1.637 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.171 -1.662 3.337 1.00 0.00 H new ATOM 547 N LYS A 35 -0.180 -6.279 4.525 1.00 0.00 N ATOM 548 CA LYS A 35 0.034 -7.753 4.793 1.00 0.00 C ATOM 549 C LYS A 35 -1.051 -8.577 4.084 1.00 0.00 C ATOM 550 O LYS A 35 -0.758 -9.575 3.452 1.00 0.00 O ATOM 551 CB LYS A 35 -0.066 -7.948 6.315 1.00 0.00 C ATOM 552 CG LYS A 35 0.263 -9.399 6.667 1.00 0.00 C ATOM 553 CD LYS A 35 0.959 -9.450 8.029 1.00 0.00 C ATOM 554 CE LYS A 35 0.807 -10.849 8.629 1.00 0.00 C ATOM 555 NZ LYS A 35 1.579 -10.806 9.902 1.00 0.00 N ATOM 0 H LYS A 35 -0.228 -5.687 5.354 1.00 0.00 H new ATOM 0 HA LYS A 35 1.004 -8.083 4.420 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.623 -7.274 6.824 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.070 -7.698 6.659 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.650 -9.994 6.691 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.907 -9.833 5.902 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.015 -9.203 7.919 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.526 -8.707 8.698 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.241 -11.089 8.810 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.197 -11.612 7.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.523 -11.731 10.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.574 -10.581 9.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.180 -10.075 10.525 1.00 0.00 H new ATOM 569 N ASP A 36 -2.298 -8.161 4.166 1.00 0.00 N ATOM 570 CA ASP A 36 -3.388 -8.931 3.466 1.00 0.00 C ATOM 571 C ASP A 36 -3.101 -9.014 1.952 1.00 0.00 C ATOM 572 O ASP A 36 -3.505 -9.961 1.303 1.00 0.00 O ATOM 573 CB ASP A 36 -4.699 -8.167 3.712 1.00 0.00 C ATOM 574 CG ASP A 36 -5.868 -8.950 3.110 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.220 -8.672 1.976 1.00 0.00 O ATOM 576 OD2 ASP A 36 -6.390 -9.815 3.794 1.00 0.00 O ATOM 0 H ASP A 36 -2.607 -7.335 4.679 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.448 -9.950 3.847 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.855 -8.026 4.782 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.643 -7.175 3.264 1.00 0.00 H new ATOM 581 N TYR A 37 -2.413 -8.039 1.378 1.00 0.00 N ATOM 582 CA TYR A 37 -2.127 -8.105 -0.100 1.00 0.00 C ATOM 583 C TYR A 37 -1.036 -9.147 -0.393 1.00 0.00 C ATOM 584 O TYR A 37 -1.212 -9.999 -1.243 1.00 0.00 O ATOM 585 CB TYR A 37 -1.652 -6.706 -0.521 1.00 0.00 C ATOM 586 CG TYR A 37 -1.488 -6.660 -2.022 1.00 0.00 C ATOM 587 CD1 TYR A 37 -2.561 -6.271 -2.832 1.00 0.00 C ATOM 588 CD2 TYR A 37 -0.261 -7.007 -2.603 1.00 0.00 C ATOM 589 CE1 TYR A 37 -2.409 -6.228 -4.223 1.00 0.00 C ATOM 590 CE2 TYR A 37 -0.110 -6.964 -3.995 1.00 0.00 C ATOM 591 CZ TYR A 37 -1.183 -6.575 -4.804 1.00 0.00 C ATOM 592 OH TYR A 37 -1.033 -6.532 -6.175 1.00 0.00 O ATOM 0 H TYR A 37 -2.045 -7.218 1.860 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.017 -8.402 -0.654 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.373 -5.954 -0.200 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.706 -6.470 -0.034 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -3.507 -6.004 -2.384 1.00 0.00 H new ATOM 0 HD2 TYR A 37 0.567 -7.307 -1.978 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -3.237 -5.927 -4.848 1.00 0.00 H new ATOM 0 HE2 TYR A 37 0.835 -7.231 -4.444 1.00 0.00 H new ATOM 0 HH TYR A 37 -0.121 -6.802 -6.413 1.00 0.00 H new ATOM 602 N TYR A 38 0.091 -9.095 0.297 1.00 0.00 N ATOM 603 CA TYR A 38 1.170 -10.105 0.027 1.00 0.00 C ATOM 604 C TYR A 38 1.149 -11.245 1.067 1.00 0.00 C ATOM 605 O TYR A 38 2.181 -11.790 1.408 1.00 0.00 O ATOM 606 CB TYR A 38 2.510 -9.329 0.025 1.00 0.00 C ATOM 607 CG TYR A 38 2.924 -8.879 1.417 1.00 0.00 C ATOM 608 CD1 TYR A 38 3.723 -9.708 2.216 1.00 0.00 C ATOM 609 CD2 TYR A 38 2.530 -7.622 1.897 1.00 0.00 C ATOM 610 CE1 TYR A 38 4.123 -9.284 3.489 1.00 0.00 C ATOM 611 CE2 TYR A 38 2.928 -7.201 3.171 1.00 0.00 C ATOM 612 CZ TYR A 38 3.723 -8.031 3.967 1.00 0.00 C ATOM 613 OH TYR A 38 4.118 -7.613 5.222 1.00 0.00 O ATOM 0 H TYR A 38 0.304 -8.409 1.021 1.00 0.00 H new ATOM 0 HA TYR A 38 1.019 -10.595 -0.935 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.292 -9.961 -0.396 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.421 -8.457 -0.624 1.00 0.00 H new ATOM 0 HD1 TYR A 38 4.031 -10.676 1.849 1.00 0.00 H new ATOM 0 HD2 TYR A 38 1.918 -6.978 1.283 1.00 0.00 H new ATOM 0 HE1 TYR A 38 4.740 -9.924 4.102 1.00 0.00 H new ATOM 0 HE2 TYR A 38 2.621 -6.234 3.540 1.00 0.00 H new ATOM 0 HH TYR A 38 3.755 -6.720 5.399 1.00 0.00 H new ATOM 623 N GLN A 39 -0.014 -11.639 1.552 1.00 0.00 N ATOM 624 CA GLN A 39 -0.063 -12.768 2.546 1.00 0.00 C ATOM 625 C GLN A 39 -0.235 -14.103 1.804 1.00 0.00 C ATOM 626 O GLN A 39 0.392 -15.089 2.142 1.00 0.00 O ATOM 627 CB GLN A 39 -1.271 -12.494 3.461 1.00 0.00 C ATOM 628 CG GLN A 39 -0.807 -12.400 4.918 1.00 0.00 C ATOM 629 CD GLN A 39 -0.478 -13.804 5.442 1.00 0.00 C ATOM 630 OE1 GLN A 39 -1.334 -14.665 5.467 1.00 0.00 O ATOM 631 NE2 GLN A 39 0.732 -14.077 5.865 1.00 0.00 N ATOM 0 H GLN A 39 -0.917 -11.234 1.306 1.00 0.00 H new ATOM 0 HA GLN A 39 0.855 -12.831 3.130 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.760 -11.566 3.165 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.007 -13.291 3.355 1.00 0.00 H new ATOM 0 HG2 GLN A 39 0.071 -11.758 4.990 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.586 -11.945 5.530 1.00 0.00 H new ATOM 0 HE21 GLN A 39 1.454 -13.356 5.846 1.00 0.00 H new ATOM 0 HE22 GLN A 39 0.952 -15.010 6.214 1.00 0.00 H new ATOM 640 N LYS A 40 -1.070 -14.138 0.788 1.00 0.00 N ATOM 641 CA LYS A 40 -1.267 -15.408 0.020 1.00 0.00 C ATOM 642 C LYS A 40 -0.711 -15.259 -1.409 1.00 0.00 C ATOM 643 O LYS A 40 -1.235 -15.838 -2.342 1.00 0.00 O ATOM 644 CB LYS A 40 -2.776 -15.608 -0.031 1.00 0.00 C ATOM 645 CG LYS A 40 -3.204 -16.622 1.031 1.00 0.00 C ATOM 646 CD LYS A 40 -3.020 -16.015 2.424 1.00 0.00 C ATOM 647 CE LYS A 40 -3.384 -17.054 3.486 1.00 0.00 C ATOM 648 NZ LYS A 40 -4.871 -17.017 3.564 1.00 0.00 N ATOM 0 H LYS A 40 -1.620 -13.344 0.461 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.752 -16.249 0.483 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.283 -14.658 0.136 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.072 -15.958 -1.020 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -4.246 -16.903 0.881 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -2.612 -17.532 0.939 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.988 -15.690 2.557 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.649 -15.132 2.533 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -3.027 -18.046 3.207 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -2.932 -16.811 4.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -5.161 -16.709 4.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -5.239 -16.350 2.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -5.252 -17.966 3.377 1.00 0.00 H new ATOM 662 N TRP A 41 0.340 -14.489 -1.589 1.00 0.00 N ATOM 663 CA TRP A 41 0.913 -14.310 -2.965 1.00 0.00 C ATOM 664 C TRP A 41 2.111 -15.250 -3.174 1.00 0.00 C ATOM 665 O TRP A 41 2.251 -15.847 -4.226 1.00 0.00 O ATOM 666 CB TRP A 41 1.360 -12.837 -3.040 1.00 0.00 C ATOM 667 CG TRP A 41 1.953 -12.520 -4.388 1.00 0.00 C ATOM 668 CD1 TRP A 41 1.704 -13.185 -5.545 1.00 0.00 C ATOM 669 CD2 TRP A 41 2.891 -11.457 -4.729 1.00 0.00 C ATOM 670 NE1 TRP A 41 2.432 -12.601 -6.565 1.00 0.00 N ATOM 671 CE2 TRP A 41 3.178 -11.531 -6.113 1.00 0.00 C ATOM 672 CE3 TRP A 41 3.516 -10.446 -3.976 1.00 0.00 C ATOM 673 CZ2 TRP A 41 4.052 -10.635 -6.727 1.00 0.00 C ATOM 674 CZ3 TRP A 41 4.397 -9.542 -4.593 1.00 0.00 C ATOM 675 CH2 TRP A 41 4.664 -9.636 -5.966 1.00 0.00 C ATOM 0 H TRP A 41 0.823 -13.980 -0.848 1.00 0.00 H new ATOM 0 HA TRP A 41 0.185 -14.548 -3.740 1.00 0.00 H new ATOM 0 HB2 TRP A 41 0.507 -12.185 -2.851 1.00 0.00 H new ATOM 0 HB3 TRP A 41 2.094 -12.636 -2.260 1.00 0.00 H new ATOM 0 HD1 TRP A 41 1.044 -14.033 -5.651 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.419 -12.922 -7.533 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.317 -10.364 -2.918 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 4.255 -10.713 -7.785 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 4.872 -8.770 -4.006 1.00 0.00 H new ATOM 0 HH2 TRP A 41 5.341 -8.937 -6.435 1.00 0.00 H new ATOM 686 N MET A 42 2.976 -15.394 -2.190 1.00 0.00 N ATOM 687 CA MET A 42 4.153 -16.300 -2.357 1.00 0.00 C ATOM 688 C MET A 42 4.061 -17.475 -1.367 1.00 0.00 C ATOM 689 O MET A 42 3.872 -18.608 -1.771 1.00 0.00 O ATOM 690 CB MET A 42 5.381 -15.427 -2.061 1.00 0.00 C ATOM 691 CG MET A 42 6.318 -15.410 -3.282 1.00 0.00 C ATOM 692 SD MET A 42 6.873 -13.717 -3.616 1.00 0.00 S ATOM 693 CE MET A 42 5.333 -13.116 -4.355 1.00 0.00 C ATOM 0 H MET A 42 2.914 -14.924 -1.287 1.00 0.00 H new ATOM 0 HA MET A 42 4.203 -16.734 -3.356 1.00 0.00 H new ATOM 0 HB2 MET A 42 5.067 -14.412 -1.819 1.00 0.00 H new ATOM 0 HB3 MET A 42 5.911 -15.813 -1.190 1.00 0.00 H new ATOM 0 HG2 MET A 42 7.178 -16.054 -3.099 1.00 0.00 H new ATOM 0 HG3 MET A 42 5.800 -15.810 -4.154 1.00 0.00 H new ATOM 0 HE1 MET A 42 5.525 -12.187 -4.892 1.00 0.00 H new ATOM 0 HE2 MET A 42 4.947 -13.863 -5.049 1.00 0.00 H new ATOM 0 HE3 MET A 42 4.599 -12.936 -3.570 1.00 0.00 H new ATOM 703 N GLU A 43 4.193 -17.223 -0.079 1.00 0.00 N ATOM 704 CA GLU A 43 4.108 -18.347 0.910 1.00 0.00 C ATOM 705 C GLU A 43 3.968 -17.813 2.349 1.00 0.00 C ATOM 706 O GLU A 43 2.989 -18.091 3.017 1.00 0.00 O ATOM 707 CB GLU A 43 5.421 -19.118 0.743 1.00 0.00 C ATOM 708 CG GLU A 43 5.422 -20.337 1.668 1.00 0.00 C ATOM 709 CD GLU A 43 6.204 -21.476 1.012 1.00 0.00 C ATOM 710 OE1 GLU A 43 7.367 -21.272 0.707 1.00 0.00 O ATOM 711 OE2 GLU A 43 5.626 -22.535 0.826 1.00 0.00 O ATOM 0 H GLU A 43 4.354 -16.299 0.322 1.00 0.00 H new ATOM 0 HA GLU A 43 3.235 -18.976 0.735 1.00 0.00 H new ATOM 0 HB2 GLU A 43 5.539 -19.435 -0.293 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.267 -18.471 0.977 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.871 -20.079 2.627 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.399 -20.654 1.870 1.00 0.00 H new ATOM 718 N GLU A 44 4.932 -17.054 2.836 1.00 0.00 N ATOM 719 CA GLU A 44 4.830 -16.519 4.238 1.00 0.00 C ATOM 720 C GLU A 44 5.958 -15.509 4.530 1.00 0.00 C ATOM 721 O GLU A 44 5.702 -14.410 4.988 1.00 0.00 O ATOM 722 CB GLU A 44 4.968 -17.749 5.150 1.00 0.00 C ATOM 723 CG GLU A 44 3.633 -18.029 5.849 1.00 0.00 C ATOM 724 CD GLU A 44 3.587 -17.277 7.181 1.00 0.00 C ATOM 725 OE1 GLU A 44 4.013 -17.844 8.174 1.00 0.00 O ATOM 726 OE2 GLU A 44 3.125 -16.148 7.185 1.00 0.00 O ATOM 0 H GLU A 44 5.775 -16.785 2.328 1.00 0.00 H new ATOM 0 HA GLU A 44 3.890 -15.990 4.396 1.00 0.00 H new ATOM 0 HB2 GLU A 44 5.271 -18.616 4.563 1.00 0.00 H new ATOM 0 HB3 GLU A 44 5.748 -17.578 5.891 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.805 -17.716 5.213 1.00 0.00 H new ATOM 0 HG3 GLU A 44 3.517 -19.099 6.019 1.00 0.00 H new ATOM 733 N GLN A 45 7.202 -15.869 4.276 1.00 0.00 N ATOM 734 CA GLN A 45 8.327 -14.908 4.554 1.00 0.00 C ATOM 735 C GLN A 45 8.460 -13.896 3.405 1.00 0.00 C ATOM 736 O GLN A 45 9.199 -14.119 2.463 1.00 0.00 O ATOM 737 CB GLN A 45 9.606 -15.752 4.672 1.00 0.00 C ATOM 738 CG GLN A 45 9.711 -16.322 6.088 1.00 0.00 C ATOM 739 CD GLN A 45 11.174 -16.662 6.396 1.00 0.00 C ATOM 740 OE1 GLN A 45 11.922 -17.018 5.507 1.00 0.00 O ATOM 741 NE2 GLN A 45 11.623 -16.569 7.624 1.00 0.00 N ATOM 0 H GLN A 45 7.483 -16.772 3.894 1.00 0.00 H new ATOM 0 HA GLN A 45 8.144 -14.343 5.468 1.00 0.00 H new ATOM 0 HB2 GLN A 45 9.589 -16.562 3.943 1.00 0.00 H new ATOM 0 HB3 GLN A 45 10.480 -15.140 4.449 1.00 0.00 H new ATOM 0 HG2 GLN A 45 9.335 -15.599 6.811 1.00 0.00 H new ATOM 0 HG3 GLN A 45 9.092 -17.215 6.179 1.00 0.00 H new ATOM 0 HE21 GLN A 45 10.999 -16.271 8.374 1.00 0.00 H new ATOM 0 HE22 GLN A 45 12.596 -16.795 7.830 1.00 0.00 H new ATOM 750 N ALA A 46 7.756 -12.784 3.473 1.00 0.00 N ATOM 751 CA ALA A 46 7.854 -11.766 2.382 1.00 0.00 C ATOM 752 C ALA A 46 7.717 -10.351 2.965 1.00 0.00 C ATOM 753 O ALA A 46 6.732 -9.673 2.734 1.00 0.00 O ATOM 754 CB ALA A 46 6.691 -12.081 1.439 1.00 0.00 C ATOM 0 H ALA A 46 7.122 -12.543 4.235 1.00 0.00 H new ATOM 0 HA ALA A 46 8.813 -11.802 1.865 1.00 0.00 H new ATOM 0 HB1 ALA A 46 6.694 -11.375 0.609 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.800 -13.095 1.053 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.750 -11.998 1.982 1.00 0.00 H new ATOM 760 N GLN A 47 8.699 -9.895 3.714 1.00 0.00 N ATOM 761 CA GLN A 47 8.618 -8.523 4.300 1.00 0.00 C ATOM 762 C GLN A 47 9.822 -7.672 3.853 1.00 0.00 C ATOM 763 O GLN A 47 10.309 -6.848 4.605 1.00 0.00 O ATOM 764 CB GLN A 47 8.641 -8.733 5.814 1.00 0.00 C ATOM 765 CG GLN A 47 7.652 -7.771 6.477 1.00 0.00 C ATOM 766 CD GLN A 47 7.712 -7.943 8.000 1.00 0.00 C ATOM 767 OE1 GLN A 47 8.769 -8.179 8.550 1.00 0.00 O ATOM 768 NE2 GLN A 47 6.618 -7.834 8.715 1.00 0.00 N ATOM 0 H GLN A 47 9.547 -10.414 3.941 1.00 0.00 H new ATOM 0 HA GLN A 47 7.722 -7.993 3.976 1.00 0.00 H new ATOM 0 HB2 GLN A 47 8.378 -9.764 6.053 1.00 0.00 H new ATOM 0 HB3 GLN A 47 9.646 -8.562 6.200 1.00 0.00 H new ATOM 0 HG2 GLN A 47 7.892 -6.743 6.207 1.00 0.00 H new ATOM 0 HG3 GLN A 47 6.642 -7.967 6.118 1.00 0.00 H new ATOM 0 HE21 GLN A 47 5.728 -7.636 8.258 1.00 0.00 H new ATOM 0 HE22 GLN A 47 6.657 -7.947 9.728 1.00 0.00 H new ATOM 777 N SER A 48 10.296 -7.850 2.636 1.00 0.00 N ATOM 778 CA SER A 48 11.455 -7.033 2.154 1.00 0.00 C ATOM 779 C SER A 48 10.966 -6.013 1.112 1.00 0.00 C ATOM 780 O SER A 48 11.214 -4.829 1.237 1.00 0.00 O ATOM 781 CB SER A 48 12.427 -8.029 1.519 1.00 0.00 C ATOM 782 OG SER A 48 13.333 -8.498 2.510 1.00 0.00 O ATOM 0 H SER A 48 9.930 -8.523 1.962 1.00 0.00 H new ATOM 0 HA SER A 48 11.932 -6.475 2.960 1.00 0.00 H new ATOM 0 HB2 SER A 48 11.878 -8.865 1.087 1.00 0.00 H new ATOM 0 HB3 SER A 48 12.974 -7.553 0.706 1.00 0.00 H new ATOM 0 HG SER A 48 13.956 -9.138 2.107 1.00 0.00 H new ATOM 788 N LEU A 49 10.263 -6.461 0.089 1.00 0.00 N ATOM 789 CA LEU A 49 9.753 -5.494 -0.950 1.00 0.00 C ATOM 790 C LEU A 49 8.791 -4.453 -0.331 1.00 0.00 C ATOM 791 O LEU A 49 8.592 -3.396 -0.902 1.00 0.00 O ATOM 792 CB LEU A 49 9.019 -6.331 -2.021 1.00 0.00 C ATOM 793 CG LEU A 49 7.833 -7.087 -1.389 1.00 0.00 C ATOM 794 CD1 LEU A 49 6.561 -6.826 -2.202 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.125 -8.594 -1.374 1.00 0.00 C ATOM 0 H LEU A 49 10.023 -7.439 -0.071 1.00 0.00 H new ATOM 0 HA LEU A 49 10.583 -4.936 -1.383 1.00 0.00 H new ATOM 0 HB2 LEU A 49 8.661 -5.680 -2.819 1.00 0.00 H new ATOM 0 HB3 LEU A 49 9.711 -7.040 -2.475 1.00 0.00 H new ATOM 0 HG LEU A 49 7.691 -6.735 -0.367 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.725 -7.362 -1.752 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.346 -5.757 -2.208 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.706 -7.173 -3.225 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.284 -9.123 -0.926 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.273 -8.946 -2.395 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.025 -8.784 -0.790 1.00 0.00 H new ATOM 807 N ILE A 50 8.195 -4.722 0.821 1.00 0.00 N ATOM 808 CA ILE A 50 7.262 -3.705 1.429 1.00 0.00 C ATOM 809 C ILE A 50 8.075 -2.548 2.034 1.00 0.00 C ATOM 810 O ILE A 50 7.872 -1.400 1.685 1.00 0.00 O ATOM 811 CB ILE A 50 6.470 -4.439 2.530 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.680 -5.607 1.913 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.501 -3.465 3.214 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.679 -5.090 0.873 1.00 0.00 C ATOM 0 H ILE A 50 8.312 -5.583 1.354 1.00 0.00 H new ATOM 0 HA ILE A 50 6.590 -3.283 0.682 1.00 0.00 H new ATOM 0 HB ILE A 50 7.169 -4.828 3.271 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.368 -6.312 1.445 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.151 -6.150 2.696 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.945 -3.990 3.991 1.00 0.00 H new ATOM 0 HG22 ILE A 50 6.064 -2.646 3.662 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.805 -3.066 2.476 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.130 -5.930 0.448 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.980 -4.404 1.351 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.215 -4.568 0.080 1.00 0.00 H new ATOM 826 N ASP A 51 8.993 -2.835 2.938 1.00 0.00 N ATOM 827 CA ASP A 51 9.808 -1.723 3.555 1.00 0.00 C ATOM 828 C ASP A 51 10.534 -0.922 2.460 1.00 0.00 C ATOM 829 O ASP A 51 10.627 0.289 2.537 1.00 0.00 O ATOM 830 CB ASP A 51 10.834 -2.390 4.486 1.00 0.00 C ATOM 831 CG ASP A 51 10.120 -2.938 5.723 1.00 0.00 C ATOM 832 OD1 ASP A 51 9.214 -2.276 6.202 1.00 0.00 O ATOM 833 OD2 ASP A 51 10.492 -4.010 6.172 1.00 0.00 O ATOM 0 H ASP A 51 9.212 -3.774 3.272 1.00 0.00 H new ATOM 0 HA ASP A 51 9.169 -1.031 4.103 1.00 0.00 H new ATOM 0 HB2 ASP A 51 11.346 -3.197 3.962 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.595 -1.668 4.782 1.00 0.00 H new ATOM 838 N LYS A 52 11.049 -1.582 1.440 1.00 0.00 N ATOM 839 CA LYS A 52 11.766 -0.827 0.347 1.00 0.00 C ATOM 840 C LYS A 52 10.838 0.234 -0.273 1.00 0.00 C ATOM 841 O LYS A 52 11.281 1.312 -0.626 1.00 0.00 O ATOM 842 CB LYS A 52 12.165 -1.863 -0.719 1.00 0.00 C ATOM 843 CG LYS A 52 13.492 -2.516 -0.324 1.00 0.00 C ATOM 844 CD LYS A 52 13.745 -3.734 -1.215 1.00 0.00 C ATOM 845 CE LYS A 52 15.223 -4.124 -1.138 1.00 0.00 C ATOM 846 NZ LYS A 52 15.914 -3.199 -2.078 1.00 0.00 N ATOM 0 H LYS A 52 11.006 -2.594 1.316 1.00 0.00 H new ATOM 0 HA LYS A 52 12.640 -0.310 0.743 1.00 0.00 H new ATOM 0 HB2 LYS A 52 11.388 -2.622 -0.813 1.00 0.00 H new ATOM 0 HB3 LYS A 52 12.260 -1.381 -1.692 1.00 0.00 H new ATOM 0 HG2 LYS A 52 14.307 -1.800 -0.428 1.00 0.00 H new ATOM 0 HG3 LYS A 52 13.464 -2.817 0.723 1.00 0.00 H new ATOM 0 HD2 LYS A 52 13.121 -4.568 -0.895 1.00 0.00 H new ATOM 0 HD3 LYS A 52 13.471 -3.508 -2.245 1.00 0.00 H new ATOM 0 HE2 LYS A 52 15.608 -4.016 -0.124 1.00 0.00 H new ATOM 0 HE3 LYS A 52 15.372 -5.164 -1.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 16.304 -3.741 -2.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 15.235 -2.497 -2.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 16.686 -2.711 -1.580 1.00 0.00 H new ATOM 860 N THR A 53 9.557 -0.053 -0.408 1.00 0.00 N ATOM 861 CA THR A 53 8.622 0.963 -1.006 1.00 0.00 C ATOM 862 C THR A 53 8.004 1.843 0.096 1.00 0.00 C ATOM 863 O THR A 53 7.789 3.024 -0.108 1.00 0.00 O ATOM 864 CB THR A 53 7.529 0.165 -1.731 1.00 0.00 C ATOM 865 OG1 THR A 53 8.133 -0.744 -2.639 1.00 0.00 O ATOM 866 CG2 THR A 53 6.618 1.125 -2.497 1.00 0.00 C ATOM 0 H THR A 53 9.124 -0.935 -0.134 1.00 0.00 H new ATOM 0 HA THR A 53 9.147 1.629 -1.691 1.00 0.00 H new ATOM 0 HB THR A 53 6.938 -0.389 -1.002 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.326 -1.587 -2.178 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.842 0.558 -3.012 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.155 1.822 -1.799 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.206 1.680 -3.228 1.00 0.00 H new ATOM 874 N THR A 54 7.716 1.290 1.260 1.00 0.00 N ATOM 875 CA THR A 54 7.112 2.133 2.354 1.00 0.00 C ATOM 876 C THR A 54 8.197 2.996 3.017 1.00 0.00 C ATOM 877 O THR A 54 7.964 4.148 3.333 1.00 0.00 O ATOM 878 CB THR A 54 6.504 1.161 3.378 1.00 0.00 C ATOM 879 OG1 THR A 54 7.532 0.342 3.917 1.00 0.00 O ATOM 880 CG2 THR A 54 5.455 0.281 2.696 1.00 0.00 C ATOM 0 H THR A 54 7.870 0.310 1.497 1.00 0.00 H new ATOM 0 HA THR A 54 6.352 2.806 1.957 1.00 0.00 H new ATOM 0 HB THR A 54 6.030 1.729 4.179 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.229 -0.590 3.942 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.027 -0.406 3.426 1.00 0.00 H new ATOM 0 HG22 THR A 54 4.666 0.909 2.283 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.924 -0.288 1.893 1.00 0.00 H new ATOM 888 N ALA A 55 9.382 2.457 3.231 1.00 0.00 N ATOM 889 CA ALA A 55 10.467 3.279 3.878 1.00 0.00 C ATOM 890 C ALA A 55 10.873 4.435 2.948 1.00 0.00 C ATOM 891 O ALA A 55 11.094 5.543 3.399 1.00 0.00 O ATOM 892 CB ALA A 55 11.662 2.340 4.107 1.00 0.00 C ATOM 0 H ALA A 55 9.642 1.500 2.991 1.00 0.00 H new ATOM 0 HA ALA A 55 10.125 3.710 4.819 1.00 0.00 H new ATOM 0 HB1 ALA A 55 12.475 2.894 4.576 1.00 0.00 H new ATOM 0 HB2 ALA A 55 11.360 1.519 4.757 1.00 0.00 H new ATOM 0 HB3 ALA A 55 11.999 1.940 3.151 1.00 0.00 H new ATOM 898 N ALA A 56 10.971 4.191 1.656 1.00 0.00 N ATOM 899 CA ALA A 56 11.364 5.302 0.714 1.00 0.00 C ATOM 900 C ALA A 56 10.355 6.460 0.807 1.00 0.00 C ATOM 901 O ALA A 56 10.731 7.615 0.749 1.00 0.00 O ATOM 902 CB ALA A 56 11.354 4.708 -0.703 1.00 0.00 C ATOM 0 H ALA A 56 10.799 3.286 1.217 1.00 0.00 H new ATOM 0 HA ALA A 56 12.348 5.697 0.967 1.00 0.00 H new ATOM 0 HB1 ALA A 56 11.633 5.478 -1.422 1.00 0.00 H new ATOM 0 HB2 ALA A 56 12.067 3.885 -0.758 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.355 4.339 -0.936 1.00 0.00 H new ATOM 908 N PHE A 57 9.073 6.166 0.946 1.00 0.00 N ATOM 909 CA PHE A 57 8.052 7.278 1.035 1.00 0.00 C ATOM 910 C PHE A 57 8.435 8.283 2.138 1.00 0.00 C ATOM 911 O PHE A 57 8.241 9.474 1.985 1.00 0.00 O ATOM 912 CB PHE A 57 6.707 6.617 1.379 1.00 0.00 C ATOM 913 CG PHE A 57 5.941 6.336 0.107 1.00 0.00 C ATOM 914 CD1 PHE A 57 4.642 6.833 -0.052 1.00 0.00 C ATOM 915 CD2 PHE A 57 6.531 5.578 -0.912 1.00 0.00 C ATOM 916 CE1 PHE A 57 3.932 6.572 -1.230 1.00 0.00 C ATOM 917 CE2 PHE A 57 5.821 5.318 -2.091 1.00 0.00 C ATOM 918 CZ PHE A 57 4.522 5.814 -2.249 1.00 0.00 C ATOM 0 H PHE A 57 8.694 5.221 1.001 1.00 0.00 H new ATOM 0 HA PHE A 57 8.000 7.826 0.094 1.00 0.00 H new ATOM 0 HB2 PHE A 57 6.875 5.690 1.927 1.00 0.00 H new ATOM 0 HB3 PHE A 57 6.125 7.270 2.029 1.00 0.00 H new ATOM 0 HD1 PHE A 57 4.188 7.418 0.734 1.00 0.00 H new ATOM 0 HD2 PHE A 57 7.533 5.194 -0.789 1.00 0.00 H new ATOM 0 HE1 PHE A 57 2.930 6.955 -1.353 1.00 0.00 H new ATOM 0 HE2 PHE A 57 6.276 4.735 -2.878 1.00 0.00 H new ATOM 0 HZ PHE A 57 3.974 5.612 -3.158 1.00 0.00 H new ATOM 928 N GLN A 58 8.980 7.818 3.247 1.00 0.00 N ATOM 929 CA GLN A 58 9.367 8.760 4.340 1.00 0.00 C ATOM 930 C GLN A 58 10.897 8.783 4.503 1.00 0.00 C ATOM 931 O GLN A 58 11.424 8.353 5.513 1.00 0.00 O ATOM 932 CB GLN A 58 8.697 8.210 5.602 1.00 0.00 C ATOM 933 CG GLN A 58 8.856 9.215 6.745 1.00 0.00 C ATOM 934 CD GLN A 58 7.964 8.799 7.921 1.00 0.00 C ATOM 935 OE1 GLN A 58 7.995 7.660 8.342 1.00 0.00 O ATOM 936 NE2 GLN A 58 7.163 9.677 8.476 1.00 0.00 N ATOM 0 H GLN A 58 9.169 6.833 3.435 1.00 0.00 H new ATOM 0 HA GLN A 58 9.055 9.783 4.132 1.00 0.00 H new ATOM 0 HB2 GLN A 58 7.640 8.023 5.413 1.00 0.00 H new ATOM 0 HB3 GLN A 58 9.145 7.256 5.878 1.00 0.00 H new ATOM 0 HG2 GLN A 58 9.898 9.258 7.063 1.00 0.00 H new ATOM 0 HG3 GLN A 58 8.585 10.214 6.405 1.00 0.00 H new ATOM 0 HE21 GLN A 58 7.134 10.634 8.125 1.00 0.00 H new ATOM 0 HE22 GLN A 58 6.569 9.402 9.258 1.00 0.00 H new ATOM 945 N GLN A 59 11.618 9.281 3.517 1.00 0.00 N ATOM 946 CA GLN A 59 13.106 9.328 3.626 1.00 0.00 C ATOM 947 C GLN A 59 13.594 10.785 3.619 1.00 0.00 C ATOM 948 O GLN A 59 14.265 11.219 4.536 1.00 0.00 O ATOM 949 CB GLN A 59 13.619 8.584 2.393 1.00 0.00 C ATOM 950 CG GLN A 59 15.143 8.470 2.460 1.00 0.00 C ATOM 951 CD GLN A 59 15.597 7.214 1.706 1.00 0.00 C ATOM 952 OE1 GLN A 59 15.282 7.049 0.543 1.00 0.00 O ATOM 953 NE2 GLN A 59 16.328 6.314 2.315 1.00 0.00 N ATOM 0 H GLN A 59 11.235 9.654 2.648 1.00 0.00 H new ATOM 0 HA GLN A 59 13.466 8.878 4.551 1.00 0.00 H new ATOM 0 HB2 GLN A 59 13.172 7.591 2.343 1.00 0.00 H new ATOM 0 HB3 GLN A 59 13.323 9.113 1.487 1.00 0.00 H new ATOM 0 HG2 GLN A 59 15.604 9.356 2.023 1.00 0.00 H new ATOM 0 HG3 GLN A 59 15.469 8.421 3.499 1.00 0.00 H new ATOM 0 HE21 GLN A 59 16.595 6.448 3.290 1.00 0.00 H new ATOM 0 HE22 GLN A 59 16.631 5.479 1.814 1.00 0.00 H new ATOM 962 N GLY A 60 13.265 11.545 2.593 1.00 0.00 N ATOM 963 CA GLY A 60 13.715 12.967 2.541 1.00 0.00 C ATOM 964 C GLY A 60 15.247 13.019 2.472 1.00 0.00 C ATOM 965 O GLY A 60 15.902 13.330 3.449 1.00 0.00 O ATOM 0 H GLY A 60 12.707 11.237 1.797 1.00 0.00 H new ATOM 0 HA2 GLY A 60 13.285 13.464 1.672 1.00 0.00 H new ATOM 0 HA3 GLY A 60 13.362 13.503 3.422 1.00 0.00 H new ATOM 969 N LYS A 61 15.829 12.717 1.328 1.00 0.00 N ATOM 970 CA LYS A 61 17.317 12.753 1.212 1.00 0.00 C ATOM 971 C LYS A 61 17.729 13.316 -0.152 1.00 0.00 C ATOM 972 O LYS A 61 18.405 14.331 -0.172 1.00 0.00 O ATOM 973 CB LYS A 61 17.760 11.296 1.346 1.00 0.00 C ATOM 974 CG LYS A 61 19.165 11.242 1.950 1.00 0.00 C ATOM 975 CD LYS A 61 19.304 9.987 2.812 1.00 0.00 C ATOM 976 CE LYS A 61 20.620 10.044 3.591 1.00 0.00 C ATOM 977 NZ LYS A 61 20.292 10.775 4.847 1.00 0.00 N ATOM 978 OXT LYS A 61 17.360 12.721 -1.151 1.00 0.00 O ATOM 0 H LYS A 61 15.334 12.449 0.477 1.00 0.00 H new ATOM 0 HA LYS A 61 17.774 13.390 1.969 1.00 0.00 H new ATOM 0 HB2 LYS A 61 17.060 10.749 1.978 1.00 0.00 H new ATOM 0 HB3 LYS A 61 17.754 10.812 0.369 1.00 0.00 H new ATOM 0 HG2 LYS A 61 19.913 11.236 1.157 1.00 0.00 H new ATOM 0 HG3 LYS A 61 19.347 12.132 2.553 1.00 0.00 H new ATOM 0 HD2 LYS A 61 18.464 9.913 3.502 1.00 0.00 H new ATOM 0 HD3 LYS A 61 19.280 9.097 2.183 1.00 0.00 H new ATOM 0 HE2 LYS A 61 20.997 9.043 3.803 1.00 0.00 H new ATOM 0 HE3 LYS A 61 21.393 10.562 3.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 21.146 10.855 5.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 19.942 11.726 4.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 19.559 10.255 5.370 1.00 0.00 H new TER 992 LYS A 61 HETATM 993 ZN ZN A1062 -3.723 2.106 -0.190 1.00 0.00 ZN