USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 457 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 Set 1.1: A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 29 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 7 CYS SG : rot 15:sc= -2.97! USER MOD Set 2.2: A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 179:sc= -0.226 (180deg=-0.237) USER MOD Single : A 1 MET N :NH3+ -128:sc= 1.11 (180deg=-0.373) USER MOD Single : A 2 TYR OH : rot 159:sc= 0.953 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0.196 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -1.7! USER MOD Single : A 24 CYS SG : rot 128:sc= -5.35! USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.838 X(o=-0.84,f=-0.5) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 GLN : amide:sc= -0.142 K(o=-0.14,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -9.808 -12.455 5.202 1.00 0.00 N ATOM 2 CA MET A 1 -8.390 -12.017 5.297 1.00 0.00 C ATOM 3 C MET A 1 -8.292 -10.509 5.503 1.00 0.00 C ATOM 4 O MET A 1 -9.302 -9.832 5.696 1.00 0.00 O ATOM 5 CB MET A 1 -7.668 -12.424 4.013 1.00 0.00 C ATOM 6 CG MET A 1 -8.361 -11.943 2.747 1.00 0.00 C ATOM 7 SD MET A 1 -9.546 -13.141 2.106 1.00 0.00 S ATOM 8 CE MET A 1 -9.085 -13.183 0.376 1.00 0.00 C ATOM 0 H1 MET A 1 -9.977 -13.232 5.873 1.00 0.00 H new ATOM 0 H2 MET A 1 -10.434 -11.657 5.431 1.00 0.00 H new ATOM 0 H3 MET A 1 -10.006 -12.783 4.235 1.00 0.00 H new ATOM 0 HA MET A 1 -7.923 -12.496 6.158 1.00 0.00 H new ATOM 0 HB2 MET A 1 -6.653 -12.027 4.035 1.00 0.00 H new ATOM 0 HB3 MET A 1 -7.585 -13.510 3.981 1.00 0.00 H new ATOM 0 HG2 MET A 1 -8.875 -11.004 2.953 1.00 0.00 H new ATOM 0 HG3 MET A 1 -7.611 -11.735 1.984 1.00 0.00 H new ATOM 0 HE1 MET A 1 -9.719 -13.895 -0.152 1.00 0.00 H new ATOM 0 HE2 MET A 1 -9.213 -12.192 -0.059 1.00 0.00 H new ATOM 0 HE3 MET A 1 -8.042 -13.487 0.285 1.00 0.00 H new ATOM 20 N TYR A 2 -7.068 -9.988 5.462 1.00 0.00 N ATOM 21 CA TYR A 2 -6.842 -8.560 5.649 1.00 0.00 C ATOM 22 C TYR A 2 -6.508 -7.876 4.327 1.00 0.00 C ATOM 23 O TYR A 2 -6.048 -8.514 3.379 1.00 0.00 O ATOM 24 CB TYR A 2 -5.710 -8.324 6.655 1.00 0.00 C ATOM 25 CG TYR A 2 -6.149 -8.381 8.104 1.00 0.00 C ATOM 26 CD1 TYR A 2 -7.379 -7.871 8.504 1.00 0.00 C ATOM 27 CD2 TYR A 2 -5.323 -8.933 9.073 1.00 0.00 C ATOM 28 CE1 TYR A 2 -7.776 -7.921 9.826 1.00 0.00 C ATOM 29 CE2 TYR A 2 -5.712 -8.985 10.398 1.00 0.00 C ATOM 30 CZ TYR A 2 -6.938 -8.478 10.769 1.00 0.00 C ATOM 31 OH TYR A 2 -7.329 -8.528 12.088 1.00 0.00 O ATOM 0 H TYR A 2 -6.221 -10.533 5.301 1.00 0.00 H new ATOM 0 HA TYR A 2 -7.764 -8.127 6.038 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -4.932 -9.070 6.492 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -5.262 -7.349 6.460 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -8.035 -7.428 7.769 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -4.360 -9.329 8.787 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -8.737 -7.526 10.120 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -5.058 -9.421 11.139 1.00 0.00 H new ATOM 0 HH TYR A 2 -6.811 -9.215 12.557 1.00 0.00 H new ATOM 41 N ILE A 3 -6.737 -6.568 4.282 1.00 0.00 N ATOM 42 CA ILE A 3 -6.476 -5.774 3.091 1.00 0.00 C ATOM 43 C ILE A 3 -5.616 -4.562 3.428 1.00 0.00 C ATOM 44 O ILE A 3 -5.603 -4.100 4.569 1.00 0.00 O ATOM 45 CB ILE A 3 -7.789 -5.277 2.456 1.00 0.00 C ATOM 46 CG1 ILE A 3 -8.664 -4.600 3.511 1.00 0.00 C ATOM 47 CG2 ILE A 3 -8.539 -6.425 1.802 1.00 0.00 C ATOM 48 CD1 ILE A 3 -9.496 -3.460 2.967 1.00 0.00 C ATOM 0 H ILE A 3 -7.107 -6.032 5.067 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.951 -6.417 2.385 1.00 0.00 H new ATOM 0 HB ILE A 3 -7.543 -4.547 1.684 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -9.327 -5.344 3.953 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -8.028 -4.224 4.312 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -9.463 -6.051 1.360 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -7.918 -6.869 1.024 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -8.775 -7.180 2.552 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.091 -3.028 3.771 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -8.839 -2.696 2.551 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -10.159 -3.833 2.186 1.00 0.00 H new ATOM 60 N ILE A 4 -4.920 -4.032 2.429 1.00 0.00 N ATOM 61 CA ILE A 4 -4.081 -2.856 2.626 1.00 0.00 C ATOM 62 C ILE A 4 -4.531 -1.722 1.703 1.00 0.00 C ATOM 63 O ILE A 4 -5.087 -1.964 0.632 1.00 0.00 O ATOM 64 CB ILE A 4 -2.587 -3.194 2.395 1.00 0.00 C ATOM 65 CG1 ILE A 4 -1.985 -3.794 3.669 1.00 0.00 C ATOM 66 CG2 ILE A 4 -1.790 -1.968 1.971 1.00 0.00 C ATOM 67 CD1 ILE A 4 -2.028 -5.305 3.709 1.00 0.00 C ATOM 0 H ILE A 4 -4.920 -4.397 1.477 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.191 -2.526 3.659 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.532 -3.922 1.586 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -0.949 -3.466 3.760 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -2.521 -3.401 4.533 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.747 -2.247 1.819 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.199 -1.572 1.042 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.852 -1.207 2.749 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -1.584 -5.657 4.640 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -3.063 -5.641 3.650 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.467 -5.707 2.865 1.00 0.00 H new ATOM 79 N PHE A 5 -4.323 -0.485 2.138 1.00 0.00 N ATOM 80 CA PHE A 5 -4.732 0.678 1.357 1.00 0.00 C ATOM 81 C PHE A 5 -3.730 1.817 1.519 1.00 0.00 C ATOM 82 O PHE A 5 -2.606 1.599 1.965 1.00 0.00 O ATOM 83 CB PHE A 5 -6.123 1.148 1.783 1.00 0.00 C ATOM 84 CG PHE A 5 -6.534 0.700 3.155 1.00 0.00 C ATOM 85 CD1 PHE A 5 -7.140 -0.531 3.345 1.00 0.00 C ATOM 86 CD2 PHE A 5 -6.338 1.522 4.250 1.00 0.00 C ATOM 87 CE1 PHE A 5 -7.527 -0.938 4.608 1.00 0.00 C ATOM 88 CE2 PHE A 5 -6.730 1.124 5.511 1.00 0.00 C ATOM 89 CZ PHE A 5 -7.319 -0.109 5.692 1.00 0.00 C ATOM 0 H PHE A 5 -3.874 -0.261 3.026 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.763 0.385 0.308 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -6.153 2.237 1.745 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.854 0.784 1.061 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -7.312 -1.179 2.498 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.872 2.487 4.116 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -7.991 -1.903 4.747 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.576 1.778 6.356 1.00 0.00 H new ATOM 0 HZ PHE A 5 -7.617 -0.426 6.680 1.00 0.00 H new ATOM 99 N ARG A 6 -4.133 3.031 1.142 1.00 0.00 N ATOM 100 CA ARG A 6 -3.246 4.185 1.239 1.00 0.00 C ATOM 101 C ARG A 6 -4.004 5.456 1.620 1.00 0.00 C ATOM 102 O ARG A 6 -4.947 5.860 0.935 1.00 0.00 O ATOM 103 CB ARG A 6 -2.517 4.401 -0.090 1.00 0.00 C ATOM 104 CG ARG A 6 -1.421 3.383 -0.357 1.00 0.00 C ATOM 105 CD ARG A 6 -0.157 4.048 -0.878 1.00 0.00 C ATOM 106 NE ARG A 6 -0.307 4.504 -2.259 1.00 0.00 N ATOM 107 CZ ARG A 6 -0.523 5.771 -2.598 1.00 0.00 C ATOM 108 NH1 ARG A 6 -0.614 6.707 -1.662 1.00 0.00 N ATOM 109 NH2 ARG A 6 -0.648 6.104 -3.876 1.00 0.00 N ATOM 0 H ARG A 6 -5.060 3.237 0.770 1.00 0.00 H new ATOM 0 HA ARG A 6 -2.523 3.976 2.028 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -3.242 4.363 -0.903 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -2.082 5.401 -0.098 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -1.196 2.840 0.561 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -1.773 2.650 -1.083 1.00 0.00 H new ATOM 0 HD2 ARG A 6 0.095 4.896 -0.242 1.00 0.00 H new ATOM 0 HD3 ARG A 6 0.674 3.345 -0.817 1.00 0.00 H new ATOM 0 HE ARG A 6 -0.242 3.811 -3.004 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -0.518 6.455 -0.678 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.780 7.678 -1.926 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.578 5.388 -4.599 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.814 7.076 -4.136 1.00 0.00 H new ATOM 123 N CYS A 7 -3.574 6.095 2.705 1.00 0.00 N ATOM 124 CA CYS A 7 -4.183 7.344 3.142 1.00 0.00 C ATOM 125 C CYS A 7 -3.663 8.505 2.302 1.00 0.00 C ATOM 126 O CYS A 7 -2.588 8.409 1.705 1.00 0.00 O ATOM 127 CB CYS A 7 -3.906 7.597 4.624 1.00 0.00 C ATOM 128 SG CYS A 7 -4.937 8.887 5.359 1.00 0.00 S ATOM 0 H CYS A 7 -2.809 5.768 3.295 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.262 7.264 3.006 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.058 6.668 5.174 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.858 7.872 4.745 1.00 0.00 H new ATOM 0 HG CYS A 7 -5.937 9.146 4.569 1.00 0.00 H new ATOM 134 N ASP A 8 -4.392 9.620 2.325 1.00 0.00 N ATOM 135 CA ASP A 8 -4.040 10.787 1.522 1.00 0.00 C ATOM 136 C ASP A 8 -2.664 11.323 1.894 1.00 0.00 C ATOM 137 O ASP A 8 -2.027 12.019 1.104 1.00 0.00 O ATOM 138 CB ASP A 8 -5.089 11.886 1.700 1.00 0.00 C ATOM 139 CG ASP A 8 -6.022 11.995 0.510 1.00 0.00 C ATOM 140 OD1 ASP A 8 -5.524 12.013 -0.634 1.00 0.00 O ATOM 141 OD2 ASP A 8 -7.251 12.064 0.724 1.00 0.00 O ATOM 0 H ASP A 8 -5.231 9.738 2.893 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.013 10.476 0.478 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.673 11.685 2.598 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.587 12.841 1.853 1.00 0.00 H new ATOM 146 N CYS A 9 -2.195 10.971 3.084 1.00 0.00 N ATOM 147 CA CYS A 9 -0.866 11.370 3.525 1.00 0.00 C ATOM 148 C CYS A 9 0.194 10.577 2.766 1.00 0.00 C ATOM 149 O CYS A 9 1.389 10.685 3.045 1.00 0.00 O ATOM 150 CB CYS A 9 -0.712 11.141 5.028 1.00 0.00 C ATOM 151 SG CYS A 9 -2.010 11.906 6.028 1.00 0.00 S ATOM 0 H CYS A 9 -2.715 10.411 3.760 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.734 12.432 3.319 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.703 10.068 5.222 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.255 11.531 5.347 1.00 0.00 H new ATOM 0 HG CYS A 9 -1.794 11.655 7.285 1.00 0.00 H new ATOM 157 N GLY A 10 -0.263 9.768 1.813 1.00 0.00 N ATOM 158 CA GLY A 10 0.635 8.937 1.037 1.00 0.00 C ATOM 159 C GLY A 10 1.066 7.706 1.806 1.00 0.00 C ATOM 160 O GLY A 10 1.984 6.994 1.395 1.00 0.00 O ATOM 0 H GLY A 10 -1.248 9.675 1.565 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.143 8.635 0.113 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.514 9.516 0.755 1.00 0.00 H new ATOM 164 N ARG A 11 0.459 7.508 2.973 1.00 0.00 N ATOM 165 CA ARG A 11 0.782 6.360 3.818 1.00 0.00 C ATOM 166 C ARG A 11 -0.015 5.125 3.407 1.00 0.00 C ATOM 167 O ARG A 11 -0.532 5.049 2.292 1.00 0.00 O ATOM 168 CB ARG A 11 0.545 6.694 5.294 1.00 0.00 C ATOM 169 CG ARG A 11 -0.920 6.774 5.684 1.00 0.00 C ATOM 170 CD ARG A 11 -1.132 6.371 7.134 1.00 0.00 C ATOM 171 NE ARG A 11 -1.846 7.398 7.890 1.00 0.00 N ATOM 172 CZ ARG A 11 -1.327 8.045 8.929 1.00 0.00 C ATOM 173 NH1 ARG A 11 -0.094 7.775 9.335 1.00 0.00 N ATOM 174 NH2 ARG A 11 -2.041 8.966 9.561 1.00 0.00 N ATOM 0 H ARG A 11 -0.257 8.125 3.355 1.00 0.00 H new ATOM 0 HA ARG A 11 1.839 6.131 3.681 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.033 5.938 5.909 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.023 7.647 5.521 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.284 7.790 5.531 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.507 6.124 5.035 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.693 5.437 7.172 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.166 6.182 7.602 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.797 7.632 7.604 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.460 7.069 8.850 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.301 8.273 10.133 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.989 9.178 9.250 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.642 9.462 10.358 1.00 0.00 H new ATOM 188 N ALA A 12 -0.110 4.161 4.319 1.00 0.00 N ATOM 189 CA ALA A 12 -0.844 2.925 4.065 1.00 0.00 C ATOM 190 C ALA A 12 -1.314 2.292 5.372 1.00 0.00 C ATOM 191 O ALA A 12 -0.706 2.500 6.423 1.00 0.00 O ATOM 192 CB ALA A 12 0.027 1.950 3.287 1.00 0.00 C ATOM 0 H ALA A 12 0.315 4.213 5.245 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.725 3.165 3.469 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.530 1.031 3.103 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.313 2.398 2.335 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.923 1.721 3.865 1.00 0.00 H new ATOM 198 N LEU A 13 -2.401 1.523 5.308 1.00 0.00 N ATOM 199 CA LEU A 13 -2.933 0.862 6.497 1.00 0.00 C ATOM 200 C LEU A 13 -3.505 -0.516 6.163 1.00 0.00 C ATOM 201 O LEU A 13 -3.397 -0.983 5.030 1.00 0.00 O ATOM 202 CB LEU A 13 -4.005 1.731 7.154 1.00 0.00 C ATOM 203 CG LEU A 13 -3.473 2.833 8.073 1.00 0.00 C ATOM 204 CD1 LEU A 13 -4.247 4.124 7.861 1.00 0.00 C ATOM 205 CD2 LEU A 13 -3.547 2.396 9.528 1.00 0.00 C ATOM 0 H LEU A 13 -2.926 1.344 4.452 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.108 0.723 7.196 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.608 2.192 6.371 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.669 1.087 7.731 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.428 3.016 7.823 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.855 4.896 8.523 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.141 4.446 6.825 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.301 3.957 8.083 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.165 3.192 10.167 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.583 2.185 9.792 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.946 1.497 9.669 1.00 0.00 H new ATOM 217 N TYR A 14 -4.104 -1.163 7.163 1.00 0.00 N ATOM 218 CA TYR A 14 -4.681 -2.494 6.983 1.00 0.00 C ATOM 219 C TYR A 14 -6.026 -2.620 7.702 1.00 0.00 C ATOM 220 O TYR A 14 -6.216 -2.070 8.787 1.00 0.00 O ATOM 221 CB TYR A 14 -3.712 -3.562 7.501 1.00 0.00 C ATOM 222 CG TYR A 14 -3.526 -3.544 9.002 1.00 0.00 C ATOM 223 CD1 TYR A 14 -2.699 -2.609 9.609 1.00 0.00 C ATOM 224 CD2 TYR A 14 -4.176 -4.468 9.811 1.00 0.00 C ATOM 225 CE1 TYR A 14 -2.526 -2.591 10.980 1.00 0.00 C ATOM 226 CE2 TYR A 14 -4.009 -4.457 11.183 1.00 0.00 C ATOM 227 CZ TYR A 14 -3.183 -3.517 11.763 1.00 0.00 C ATOM 228 OH TYR A 14 -3.013 -3.503 13.128 1.00 0.00 O ATOM 0 H TYR A 14 -4.202 -0.786 8.106 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.851 -2.644 5.917 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -4.076 -4.545 7.202 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.743 -3.422 7.023 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.182 -1.883 8.999 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.822 -5.207 9.360 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.880 -1.856 11.436 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.523 -5.181 11.798 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.546 -4.219 13.531 1.00 0.00 H new ATOM 238 N SER A 15 -6.953 -3.355 7.089 1.00 0.00 N ATOM 239 CA SER A 15 -8.276 -3.579 7.671 1.00 0.00 C ATOM 240 C SER A 15 -8.882 -4.873 7.135 1.00 0.00 C ATOM 241 O SER A 15 -8.211 -5.643 6.454 1.00 0.00 O ATOM 242 CB SER A 15 -9.207 -2.404 7.363 1.00 0.00 C ATOM 243 OG SER A 15 -10.394 -2.472 8.134 1.00 0.00 O ATOM 0 H SER A 15 -6.811 -3.807 6.186 1.00 0.00 H new ATOM 0 HA SER A 15 -8.161 -3.662 8.752 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.691 -1.466 7.567 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.459 -2.405 6.303 1.00 0.00 H new ATOM 0 HG SER A 15 -10.969 -1.708 7.918 1.00 0.00 H new ATOM 249 N ARG A 16 -10.151 -5.110 7.453 1.00 0.00 N ATOM 250 CA ARG A 16 -10.839 -6.308 6.984 1.00 0.00 C ATOM 251 C ARG A 16 -11.203 -6.182 5.509 1.00 0.00 C ATOM 252 O ARG A 16 -11.516 -5.092 5.028 1.00 0.00 O ATOM 253 CB ARG A 16 -12.100 -6.559 7.811 1.00 0.00 C ATOM 254 CG ARG A 16 -11.985 -7.750 8.749 1.00 0.00 C ATOM 255 CD ARG A 16 -13.349 -8.333 9.082 1.00 0.00 C ATOM 256 NE ARG A 16 -13.243 -9.540 9.897 1.00 0.00 N ATOM 257 CZ ARG A 16 -14.272 -10.337 10.174 1.00 0.00 C ATOM 258 NH1 ARG A 16 -15.479 -10.054 9.702 1.00 0.00 N ATOM 259 NH2 ARG A 16 -14.093 -11.416 10.922 1.00 0.00 N ATOM 0 H ARG A 16 -10.721 -4.492 8.030 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.162 -7.154 7.104 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -12.325 -5.667 8.396 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -12.941 -6.718 7.136 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -11.363 -8.518 8.289 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -11.485 -7.443 9.668 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -13.942 -7.588 9.613 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -13.880 -8.564 8.159 1.00 0.00 H new ATOM 0 HE ARG A 16 -12.328 -9.786 10.275 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -15.620 -9.224 9.126 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -16.266 -10.666 9.915 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -13.166 -11.636 11.286 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -14.882 -12.026 11.134 1.00 0.00 H new ATOM 273 N GLU A 17 -11.154 -7.302 4.795 1.00 0.00 N ATOM 274 CA GLU A 17 -11.481 -7.324 3.372 1.00 0.00 C ATOM 275 C GLU A 17 -12.871 -6.751 3.116 1.00 0.00 C ATOM 276 O GLU A 17 -13.879 -7.377 3.443 1.00 0.00 O ATOM 277 CB GLU A 17 -11.401 -8.754 2.832 1.00 0.00 C ATOM 278 CG GLU A 17 -11.279 -8.827 1.319 1.00 0.00 C ATOM 279 CD GLU A 17 -11.947 -10.058 0.738 1.00 0.00 C ATOM 280 OE1 GLU A 17 -12.252 -10.992 1.511 1.00 0.00 O ATOM 281 OE2 GLU A 17 -12.164 -10.092 -0.492 1.00 0.00 O ATOM 0 H GLU A 17 -10.890 -8.209 5.179 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.753 -6.701 2.852 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -10.544 -9.256 3.282 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.291 -9.301 3.143 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -11.724 -7.935 0.879 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.225 -8.826 1.043 1.00 0.00 H new ATOM 288 N GLY A 18 -12.919 -5.561 2.522 1.00 0.00 N ATOM 289 CA GLY A 18 -14.194 -4.934 2.222 1.00 0.00 C ATOM 290 C GLY A 18 -14.175 -3.433 2.432 1.00 0.00 C ATOM 291 O GLY A 18 -15.158 -2.749 2.144 1.00 0.00 O ATOM 0 H GLY A 18 -12.099 -5.021 2.244 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -14.464 -5.148 1.188 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -14.967 -5.374 2.851 1.00 0.00 H new ATOM 295 N ALA A 19 -13.062 -2.918 2.947 1.00 0.00 N ATOM 296 CA ALA A 19 -12.928 -1.487 3.193 1.00 0.00 C ATOM 297 C ALA A 19 -12.726 -0.724 1.889 1.00 0.00 C ATOM 298 O ALA A 19 -11.710 -0.886 1.214 1.00 0.00 O ATOM 299 CB ALA A 19 -11.777 -1.218 4.151 1.00 0.00 C ATOM 0 H ALA A 19 -12.242 -3.469 3.201 1.00 0.00 H new ATOM 0 HA ALA A 19 -13.852 -1.134 3.651 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -11.691 -0.145 4.324 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -11.966 -1.724 5.098 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -10.849 -1.592 3.719 1.00 0.00 H new ATOM 305 N LYS A 20 -13.712 0.093 1.529 1.00 0.00 N ATOM 306 CA LYS A 20 -13.641 0.891 0.311 1.00 0.00 C ATOM 307 C LYS A 20 -13.015 2.256 0.602 1.00 0.00 C ATOM 308 O LYS A 20 -12.121 2.709 -0.115 1.00 0.00 O ATOM 309 CB LYS A 20 -15.038 1.029 -0.307 1.00 0.00 C ATOM 310 CG LYS A 20 -15.683 2.387 -0.114 1.00 0.00 C ATOM 311 CD LYS A 20 -16.488 2.429 1.174 1.00 0.00 C ATOM 312 CE LYS A 20 -17.840 1.754 1.010 1.00 0.00 C ATOM 313 NZ LYS A 20 -18.853 2.673 0.424 1.00 0.00 N ATOM 0 H LYS A 20 -14.571 0.219 2.065 1.00 0.00 H new ATOM 0 HA LYS A 20 -13.002 0.386 -0.413 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -14.970 0.822 -1.375 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -15.688 0.268 0.124 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.914 3.159 -0.092 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -16.333 2.609 -0.961 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -15.929 1.937 1.970 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -16.633 3.465 1.480 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -17.733 0.877 0.371 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -18.189 1.400 1.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -19.761 2.174 0.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -18.975 3.498 1.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -18.533 2.991 -0.513 1.00 0.00 H new ATOM 327 N THR A 21 -13.463 2.885 1.683 1.00 0.00 N ATOM 328 CA THR A 21 -12.928 4.179 2.091 1.00 0.00 C ATOM 329 C THR A 21 -12.887 4.294 3.607 1.00 0.00 C ATOM 330 O THR A 21 -13.925 4.370 4.266 1.00 0.00 O ATOM 331 CB THR A 21 -13.757 5.322 1.503 1.00 0.00 C ATOM 332 OG1 THR A 21 -15.136 5.007 1.517 1.00 0.00 O ATOM 333 CG2 THR A 21 -13.374 5.662 0.080 1.00 0.00 C ATOM 0 H THR A 21 -14.195 2.520 2.292 1.00 0.00 H new ATOM 0 HA THR A 21 -11.910 4.253 1.707 1.00 0.00 H new ATOM 0 HB THR A 21 -13.549 6.185 2.136 1.00 0.00 H new ATOM 0 HG1 THR A 21 -15.646 5.753 1.138 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.998 6.480 -0.279 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.327 5.963 0.047 1.00 0.00 H new ATOM 0 HG23 THR A 21 -13.520 4.788 -0.555 1.00 0.00 H new ATOM 341 N ARG A 22 -11.678 4.312 4.154 1.00 0.00 N ATOM 342 CA ARG A 22 -11.488 4.420 5.593 1.00 0.00 C ATOM 343 C ARG A 22 -11.418 5.882 6.018 1.00 0.00 C ATOM 344 O ARG A 22 -11.810 6.775 5.267 1.00 0.00 O ATOM 345 CB ARG A 22 -10.208 3.692 6.013 1.00 0.00 C ATOM 346 CG ARG A 22 -10.392 2.785 7.218 1.00 0.00 C ATOM 347 CD ARG A 22 -11.093 1.491 6.842 1.00 0.00 C ATOM 348 NE ARG A 22 -12.475 1.459 7.315 1.00 0.00 N ATOM 349 CZ ARG A 22 -12.832 1.023 8.520 1.00 0.00 C ATOM 350 NH1 ARG A 22 -11.913 0.583 9.369 1.00 0.00 N ATOM 351 NH2 ARG A 22 -14.109 1.026 8.875 1.00 0.00 N ATOM 0 H ARG A 22 -10.811 4.253 3.619 1.00 0.00 H new ATOM 0 HA ARG A 22 -12.341 3.955 6.087 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -9.846 3.098 5.174 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.438 4.430 6.238 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -9.420 2.559 7.656 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -10.972 3.305 7.981 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -11.078 1.372 5.759 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -10.546 0.647 7.263 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.207 1.789 6.686 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -10.929 0.578 9.099 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -12.190 0.249 10.292 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -14.818 1.363 8.224 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -14.382 0.692 9.799 1.00 0.00 H new ATOM 365 N LYS A 23 -10.912 6.121 7.222 1.00 0.00 N ATOM 366 CA LYS A 23 -10.792 7.476 7.743 1.00 0.00 C ATOM 367 C LYS A 23 -9.608 7.590 8.694 1.00 0.00 C ATOM 368 O LYS A 23 -9.304 6.660 9.440 1.00 0.00 O ATOM 369 CB LYS A 23 -12.081 7.884 8.460 1.00 0.00 C ATOM 370 CG LYS A 23 -12.175 9.374 8.748 1.00 0.00 C ATOM 371 CD LYS A 23 -13.615 9.810 8.959 1.00 0.00 C ATOM 372 CE LYS A 23 -13.934 11.078 8.183 1.00 0.00 C ATOM 373 NZ LYS A 23 -14.583 10.783 6.875 1.00 0.00 N ATOM 0 H LYS A 23 -10.579 5.394 7.855 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.624 8.149 6.902 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -12.935 7.586 7.851 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -12.153 7.336 9.400 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.588 9.612 9.635 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.742 9.934 7.919 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -14.287 9.012 8.645 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -13.793 9.978 10.021 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.591 11.712 8.779 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.016 11.640 8.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.784 11.674 6.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -13.947 10.199 6.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -15.473 10.269 7.037 1.00 0.00 H new ATOM 387 N CYS A 24 -8.945 8.738 8.655 1.00 0.00 N ATOM 388 CA CYS A 24 -7.790 8.988 9.503 1.00 0.00 C ATOM 389 C CYS A 24 -8.190 9.794 10.733 1.00 0.00 C ATOM 390 O CYS A 24 -8.735 10.892 10.618 1.00 0.00 O ATOM 391 CB CYS A 24 -6.709 9.727 8.710 1.00 0.00 C ATOM 392 SG CYS A 24 -5.854 11.022 9.635 1.00 0.00 S ATOM 0 H CYS A 24 -9.190 9.514 8.041 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.391 8.031 9.838 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.974 9.002 8.360 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.165 10.171 7.825 1.00 0.00 H new ATOM 0 HG CYS A 24 -4.570 10.842 9.548 1.00 0.00 H new ATOM 398 N VAL A 25 -7.930 9.232 11.907 1.00 0.00 N ATOM 399 CA VAL A 25 -8.271 9.890 13.161 1.00 0.00 C ATOM 400 C VAL A 25 -7.398 11.118 13.387 1.00 0.00 C ATOM 401 O VAL A 25 -7.773 12.032 14.123 1.00 0.00 O ATOM 402 CB VAL A 25 -8.120 8.932 14.357 1.00 0.00 C ATOM 403 CG1 VAL A 25 -8.997 9.379 15.515 1.00 0.00 C ATOM 404 CG2 VAL A 25 -8.456 7.507 13.942 1.00 0.00 C ATOM 0 H VAL A 25 -7.484 8.321 12.016 1.00 0.00 H new ATOM 0 HA VAL A 25 -9.314 10.199 13.087 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.082 8.955 14.690 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.876 8.689 16.350 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.704 10.382 15.827 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.040 9.387 15.199 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.344 6.843 14.799 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.484 7.466 13.582 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.781 7.191 13.147 1.00 0.00 H new ATOM 414 N CYS A 26 -6.231 11.133 12.750 1.00 0.00 N ATOM 415 CA CYS A 26 -5.313 12.260 12.866 1.00 0.00 C ATOM 416 C CYS A 26 -5.876 13.486 12.154 1.00 0.00 C ATOM 417 O CYS A 26 -5.428 14.610 12.384 1.00 0.00 O ATOM 418 CB CYS A 26 -3.945 11.897 12.285 1.00 0.00 C ATOM 419 SG CYS A 26 -2.597 12.962 12.848 1.00 0.00 S ATOM 0 H CYS A 26 -5.899 10.378 12.149 1.00 0.00 H new ATOM 0 HA CYS A 26 -5.194 12.496 13.923 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.713 10.865 12.549 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.000 11.944 11.197 1.00 0.00 H new ATOM 0 HG CYS A 26 -1.482 12.575 12.304 1.00 0.00 H new ATOM 425 N GLY A 27 -6.861 13.259 11.289 1.00 0.00 N ATOM 426 CA GLY A 27 -7.479 14.353 10.564 1.00 0.00 C ATOM 427 C GLY A 27 -7.381 14.196 9.057 1.00 0.00 C ATOM 428 O GLY A 27 -6.874 15.085 8.373 1.00 0.00 O ATOM 0 H GLY A 27 -7.241 12.336 11.078 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -8.529 14.423 10.849 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -7.005 15.290 10.858 1.00 0.00 H new ATOM 432 N ARG A 28 -7.927 13.100 8.531 1.00 0.00 N ATOM 433 CA ARG A 28 -7.900 12.849 7.095 1.00 0.00 C ATOM 434 C ARG A 28 -8.799 11.677 6.718 1.00 0.00 C ATOM 435 O ARG A 28 -9.647 11.253 7.503 1.00 0.00 O ATOM 436 CB ARG A 28 -6.470 12.561 6.637 1.00 0.00 C ATOM 437 CG ARG A 28 -5.836 13.716 5.886 1.00 0.00 C ATOM 438 CD ARG A 28 -6.414 13.855 4.487 1.00 0.00 C ATOM 439 NE ARG A 28 -5.521 14.589 3.594 1.00 0.00 N ATOM 440 CZ ARG A 28 -5.877 15.688 2.937 1.00 0.00 C ATOM 441 NH1 ARG A 28 -7.101 16.179 3.071 1.00 0.00 N ATOM 442 NH2 ARG A 28 -5.007 16.298 2.143 1.00 0.00 N ATOM 0 H ARG A 28 -8.392 12.375 9.078 1.00 0.00 H new ATOM 0 HA ARG A 28 -8.273 13.743 6.596 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.858 12.323 7.507 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.472 11.678 5.998 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.994 14.642 6.440 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.759 13.562 5.822 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.605 12.864 4.074 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.374 14.368 4.541 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.571 14.239 3.468 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.774 15.713 3.680 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.370 17.023 2.565 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.064 15.924 2.036 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.281 17.141 1.639 1.00 0.00 H new ATOM 456 N THR A 29 -8.615 11.174 5.502 1.00 0.00 N ATOM 457 CA THR A 29 -9.399 10.051 5.003 1.00 0.00 C ATOM 458 C THR A 29 -8.506 9.084 4.233 1.00 0.00 C ATOM 459 O THR A 29 -7.683 9.501 3.418 1.00 0.00 O ATOM 460 CB THR A 29 -10.531 10.551 4.102 1.00 0.00 C ATOM 461 OG1 THR A 29 -11.390 11.423 4.817 1.00 0.00 O ATOM 462 CG2 THR A 29 -11.379 9.438 3.528 1.00 0.00 C ATOM 0 H THR A 29 -7.925 11.529 4.840 1.00 0.00 H new ATOM 0 HA THR A 29 -9.834 9.527 5.854 1.00 0.00 H new ATOM 0 HB THR A 29 -10.038 11.067 3.278 1.00 0.00 H new ATOM 0 HG1 THR A 29 -12.107 11.734 4.225 1.00 0.00 H new ATOM 0 HG21 THR A 29 -12.161 9.864 2.900 1.00 0.00 H new ATOM 0 HG22 THR A 29 -10.753 8.776 2.930 1.00 0.00 H new ATOM 0 HG23 THR A 29 -11.834 8.871 4.340 1.00 0.00 H new ATOM 470 N VAL A 30 -8.658 7.794 4.510 1.00 0.00 N ATOM 471 CA VAL A 30 -7.840 6.778 3.859 1.00 0.00 C ATOM 472 C VAL A 30 -8.567 6.142 2.683 1.00 0.00 C ATOM 473 O VAL A 30 -9.553 5.428 2.856 1.00 0.00 O ATOM 474 CB VAL A 30 -7.413 5.682 4.849 1.00 0.00 C ATOM 475 CG1 VAL A 30 -6.239 4.896 4.295 1.00 0.00 C ATOM 476 CG2 VAL A 30 -7.060 6.301 6.188 1.00 0.00 C ATOM 0 H VAL A 30 -9.337 7.428 5.178 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.950 7.285 3.487 1.00 0.00 H new ATOM 0 HB VAL A 30 -8.245 4.993 4.993 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -5.949 4.124 5.008 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.526 4.430 3.352 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.398 5.569 4.126 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.759 5.517 6.883 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.239 7.006 6.058 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.928 6.825 6.587 1.00 0.00 H new ATOM 486 N ASN A 31 -8.078 6.431 1.486 1.00 0.00 N ATOM 487 CA ASN A 31 -8.665 5.902 0.263 1.00 0.00 C ATOM 488 C ASN A 31 -7.947 4.633 -0.188 1.00 0.00 C ATOM 489 O ASN A 31 -6.758 4.666 -0.507 1.00 0.00 O ATOM 490 CB ASN A 31 -8.597 6.956 -0.842 1.00 0.00 C ATOM 491 CG ASN A 31 -7.662 8.099 -0.499 1.00 0.00 C ATOM 492 OD1 ASN A 31 -8.100 9.224 -0.257 1.00 0.00 O ATOM 493 ND2 ASN A 31 -6.365 7.816 -0.476 1.00 0.00 N ATOM 0 H ASN A 31 -7.269 7.034 1.335 1.00 0.00 H new ATOM 0 HA ASN A 31 -9.706 5.651 0.465 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -8.266 6.486 -1.768 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -9.596 7.351 -1.025 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -5.688 8.545 -0.251 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.046 6.870 -0.683 1.00 0.00 H new ATOM 500 N VAL A 32 -8.664 3.512 -0.203 1.00 0.00 N ATOM 501 CA VAL A 32 -8.074 2.250 -0.635 1.00 0.00 C ATOM 502 C VAL A 32 -7.704 2.296 -2.117 1.00 0.00 C ATOM 503 O VAL A 32 -7.704 3.364 -2.731 1.00 0.00 O ATOM 504 CB VAL A 32 -9.000 1.047 -0.345 1.00 0.00 C ATOM 505 CG1 VAL A 32 -9.615 1.177 1.038 1.00 0.00 C ATOM 506 CG2 VAL A 32 -10.083 0.899 -1.404 1.00 0.00 C ATOM 0 H VAL A 32 -9.643 3.452 0.076 1.00 0.00 H new ATOM 0 HA VAL A 32 -7.163 2.110 -0.053 1.00 0.00 H new ATOM 0 HB VAL A 32 -8.391 0.144 -0.377 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -10.265 0.323 1.229 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -8.824 1.205 1.787 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -10.199 2.096 1.092 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -10.712 0.042 -1.163 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -10.693 1.802 -1.429 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -9.620 0.747 -2.379 1.00 0.00 H new ATOM 516 N LYS A 33 -7.377 1.139 -2.683 1.00 0.00 N ATOM 517 CA LYS A 33 -6.998 1.053 -4.091 1.00 0.00 C ATOM 518 C LYS A 33 -8.100 1.602 -4.992 1.00 0.00 C ATOM 519 O LYS A 33 -9.143 2.052 -4.514 1.00 0.00 O ATOM 520 CB LYS A 33 -6.695 -0.399 -4.467 1.00 0.00 C ATOM 521 CG LYS A 33 -5.395 -0.570 -5.235 1.00 0.00 C ATOM 522 CD LYS A 33 -5.462 -1.753 -6.188 1.00 0.00 C ATOM 523 CE LYS A 33 -4.174 -2.559 -6.167 1.00 0.00 C ATOM 524 NZ LYS A 33 -4.326 -3.868 -6.860 1.00 0.00 N ATOM 0 H LYS A 33 -7.366 0.247 -2.189 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.103 1.658 -4.237 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.652 -0.999 -3.558 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.516 -0.789 -5.068 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -5.181 0.339 -5.797 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.573 -0.713 -4.534 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -6.299 -2.395 -5.914 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -5.652 -1.396 -7.200 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.379 -1.986 -6.644 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.869 -2.728 -5.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.425 -4.387 -6.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.067 -4.426 -6.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.592 -3.707 -7.852 1.00 0.00 H new ATOM 538 N ASP A 34 -7.873 1.541 -6.299 1.00 0.00 N ATOM 539 CA ASP A 34 -8.851 2.027 -7.264 1.00 0.00 C ATOM 540 C ASP A 34 -9.821 0.916 -7.635 1.00 0.00 C ATOM 541 O ASP A 34 -11.037 1.108 -7.624 1.00 0.00 O ATOM 542 CB ASP A 34 -8.147 2.550 -8.519 1.00 0.00 C ATOM 543 CG ASP A 34 -7.116 3.615 -8.202 1.00 0.00 C ATOM 544 OD1 ASP A 34 -7.514 4.778 -7.979 1.00 0.00 O ATOM 545 OD2 ASP A 34 -5.912 3.286 -8.174 1.00 0.00 O ATOM 0 H ASP A 34 -7.022 1.161 -6.714 1.00 0.00 H new ATOM 0 HA ASP A 34 -9.409 2.845 -6.809 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.662 1.720 -9.033 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.889 2.959 -9.205 1.00 0.00 H new ATOM 550 N ARG A 35 -9.275 -0.252 -7.948 1.00 0.00 N ATOM 551 CA ARG A 35 -10.091 -1.410 -8.280 1.00 0.00 C ATOM 552 C ARG A 35 -10.480 -2.164 -7.008 1.00 0.00 C ATOM 553 O ARG A 35 -11.346 -1.716 -6.256 1.00 0.00 O ATOM 554 CB ARG A 35 -9.348 -2.332 -9.251 1.00 0.00 C ATOM 555 CG ARG A 35 -10.253 -3.335 -9.950 1.00 0.00 C ATOM 556 CD ARG A 35 -9.701 -3.729 -11.311 1.00 0.00 C ATOM 557 NE ARG A 35 -10.537 -3.239 -12.403 1.00 0.00 N ATOM 558 CZ ARG A 35 -11.693 -3.794 -12.756 1.00 0.00 C ATOM 559 NH1 ARG A 35 -12.148 -4.856 -12.104 1.00 0.00 N ATOM 560 NH2 ARG A 35 -12.394 -3.289 -13.762 1.00 0.00 N ATOM 0 H ARG A 35 -8.270 -0.421 -7.979 1.00 0.00 H new ATOM 0 HA ARG A 35 -11.002 -1.066 -8.770 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -8.844 -1.724 -10.003 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -8.574 -2.872 -8.706 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -10.361 -4.224 -9.329 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -11.248 -2.907 -10.070 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -8.692 -3.333 -11.421 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -9.626 -4.815 -11.371 1.00 0.00 H new ATOM 0 HE ARG A 35 -10.216 -2.424 -12.925 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -11.611 -5.248 -11.331 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -13.035 -5.280 -12.376 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -12.047 -2.473 -14.267 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -13.280 -3.716 -14.031 1.00 0.00 H new ATOM 574 N ARG A 36 -9.838 -3.306 -6.769 1.00 0.00 N ATOM 575 CA ARG A 36 -10.112 -4.100 -5.577 1.00 0.00 C ATOM 576 C ARG A 36 -9.451 -3.484 -4.343 1.00 0.00 C ATOM 577 O ARG A 36 -10.015 -2.597 -3.703 1.00 0.00 O ATOM 578 CB ARG A 36 -9.628 -5.540 -5.775 1.00 0.00 C ATOM 579 CG ARG A 36 -9.763 -6.039 -7.204 1.00 0.00 C ATOM 580 CD ARG A 36 -10.143 -7.510 -7.248 1.00 0.00 C ATOM 581 NE ARG A 36 -9.024 -8.376 -6.889 1.00 0.00 N ATOM 582 CZ ARG A 36 -9.003 -9.687 -7.112 1.00 0.00 C ATOM 583 NH1 ARG A 36 -10.038 -10.281 -7.692 1.00 0.00 N ATOM 584 NH2 ARG A 36 -7.947 -10.404 -6.755 1.00 0.00 N ATOM 0 H ARG A 36 -9.126 -3.700 -7.385 1.00 0.00 H new ATOM 0 HA ARG A 36 -11.190 -4.108 -5.416 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -8.583 -5.607 -5.473 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -10.193 -6.198 -5.115 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -10.519 -5.451 -7.726 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -8.822 -5.890 -7.733 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -10.974 -7.690 -6.566 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -10.491 -7.764 -8.249 1.00 0.00 H new ATOM 0 HE ARG A 36 -8.212 -7.951 -6.442 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -10.852 -9.732 -7.968 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -10.019 -11.287 -7.862 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -7.150 -9.950 -6.309 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -7.932 -11.409 -6.926 1.00 0.00 H new ATOM 598 N ILE A 37 -8.257 -3.972 -4.010 1.00 0.00 N ATOM 599 CA ILE A 37 -7.520 -3.489 -2.846 1.00 0.00 C ATOM 600 C ILE A 37 -6.022 -3.727 -3.024 1.00 0.00 C ATOM 601 O ILE A 37 -5.611 -4.657 -3.719 1.00 0.00 O ATOM 602 CB ILE A 37 -8.016 -4.185 -1.553 1.00 0.00 C ATOM 603 CG1 ILE A 37 -8.880 -3.221 -0.729 1.00 0.00 C ATOM 604 CG2 ILE A 37 -6.854 -4.719 -0.720 1.00 0.00 C ATOM 605 CD1 ILE A 37 -8.086 -2.204 0.064 1.00 0.00 C ATOM 0 H ILE A 37 -7.779 -4.705 -4.534 1.00 0.00 H new ATOM 0 HA ILE A 37 -7.699 -2.418 -2.755 1.00 0.00 H new ATOM 0 HB ILE A 37 -8.625 -5.040 -1.845 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -9.558 -2.694 -1.400 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -9.497 -3.800 -0.042 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -7.241 -5.200 0.178 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -6.290 -5.445 -1.306 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -6.200 -3.894 -0.437 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -8.769 -1.561 0.618 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -7.427 -2.721 0.762 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -7.489 -1.597 -0.617 1.00 0.00 H new ATOM 617 N PHE A 38 -5.215 -2.894 -2.377 1.00 0.00 N ATOM 618 CA PHE A 38 -3.768 -3.040 -2.435 1.00 0.00 C ATOM 619 C PHE A 38 -3.280 -3.904 -1.277 1.00 0.00 C ATOM 620 O PHE A 38 -3.888 -3.919 -0.211 1.00 0.00 O ATOM 621 CB PHE A 38 -3.093 -1.667 -2.385 1.00 0.00 C ATOM 622 CG PHE A 38 -1.913 -1.537 -3.306 1.00 0.00 C ATOM 623 CD1 PHE A 38 -0.811 -2.368 -3.164 1.00 0.00 C ATOM 624 CD2 PHE A 38 -1.900 -0.580 -4.307 1.00 0.00 C ATOM 625 CE1 PHE A 38 0.276 -2.249 -4.007 1.00 0.00 C ATOM 626 CE2 PHE A 38 -0.814 -0.457 -5.154 1.00 0.00 C ATOM 627 CZ PHE A 38 0.275 -1.293 -5.003 1.00 0.00 C ATOM 0 H PHE A 38 -5.539 -2.112 -1.807 1.00 0.00 H new ATOM 0 HA PHE A 38 -3.505 -3.526 -3.374 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.827 -0.902 -2.640 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.768 -1.469 -1.363 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.803 -3.116 -2.385 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.748 0.078 -4.427 1.00 0.00 H new ATOM 0 HE1 PHE A 38 1.127 -2.904 -3.887 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.817 0.292 -5.932 1.00 0.00 H new ATOM 0 HZ PHE A 38 1.125 -1.199 -5.663 1.00 0.00 H new ATOM 637 N GLY A 39 -2.200 -4.640 -1.504 1.00 0.00 N ATOM 638 CA GLY A 39 -1.649 -5.496 -0.469 1.00 0.00 C ATOM 639 C GLY A 39 -2.695 -6.381 0.185 1.00 0.00 C ATOM 640 O GLY A 39 -3.328 -5.985 1.163 1.00 0.00 O ATOM 0 H GLY A 39 -1.693 -4.660 -2.389 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.868 -6.123 -0.900 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -1.176 -4.877 0.293 1.00 0.00 H new ATOM 644 N ARG A 40 -2.875 -7.581 -0.352 1.00 0.00 N ATOM 645 CA ARG A 40 -3.828 -8.531 0.209 1.00 0.00 C ATOM 646 C ARG A 40 -3.127 -9.442 1.207 1.00 0.00 C ATOM 647 O ARG A 40 -2.585 -10.485 0.838 1.00 0.00 O ATOM 648 CB ARG A 40 -4.471 -9.363 -0.900 1.00 0.00 C ATOM 649 CG ARG A 40 -5.932 -9.698 -0.642 1.00 0.00 C ATOM 650 CD ARG A 40 -6.076 -10.972 0.177 1.00 0.00 C ATOM 651 NE ARG A 40 -5.099 -11.989 -0.211 1.00 0.00 N ATOM 652 CZ ARG A 40 -5.140 -12.652 -1.362 1.00 0.00 C ATOM 653 NH1 ARG A 40 -6.106 -12.409 -2.239 1.00 0.00 N ATOM 654 NH2 ARG A 40 -4.214 -13.561 -1.638 1.00 0.00 N ATOM 0 H ARG A 40 -2.375 -7.919 -1.174 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.612 -7.975 0.723 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -4.392 -8.820 -1.842 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.910 -10.290 -1.019 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -6.409 -8.871 -0.116 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.453 -9.814 -1.592 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.955 -10.738 1.235 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.083 -11.371 0.052 1.00 0.00 H new ATOM 0 HE ARG A 40 -4.343 -12.202 0.439 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -6.820 -11.711 -2.031 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -6.134 -12.920 -3.121 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -3.470 -13.751 -0.967 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -4.246 -14.070 -2.522 1.00 0.00 H new ATOM 668 N ALA A 41 -3.105 -9.023 2.467 1.00 0.00 N ATOM 669 CA ALA A 41 -2.422 -9.777 3.508 1.00 0.00 C ATOM 670 C ALA A 41 -3.366 -10.717 4.242 1.00 0.00 C ATOM 671 O ALA A 41 -4.281 -10.277 4.937 1.00 0.00 O ATOM 672 CB ALA A 41 -1.760 -8.827 4.491 1.00 0.00 C ATOM 0 H ALA A 41 -3.552 -8.166 2.791 1.00 0.00 H new ATOM 0 HA ALA A 41 -1.660 -10.389 3.025 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -1.252 -9.401 5.266 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -1.035 -8.206 3.965 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -2.518 -8.191 4.949 1.00 0.00 H new ATOM 678 N ASP A 42 -3.124 -12.014 4.101 1.00 0.00 N ATOM 679 CA ASP A 42 -3.925 -13.019 4.784 1.00 0.00 C ATOM 680 C ASP A 42 -3.403 -13.240 6.200 1.00 0.00 C ATOM 681 O ASP A 42 -4.169 -13.533 7.119 1.00 0.00 O ATOM 682 CB ASP A 42 -3.901 -14.338 4.006 1.00 0.00 C ATOM 683 CG ASP A 42 -5.247 -14.671 3.393 1.00 0.00 C ATOM 684 OD1 ASP A 42 -5.499 -14.244 2.247 1.00 0.00 O ATOM 685 OD2 ASP A 42 -6.048 -15.360 4.059 1.00 0.00 O ATOM 0 H ASP A 42 -2.378 -12.394 3.519 1.00 0.00 H new ATOM 0 HA ASP A 42 -4.953 -12.662 4.839 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -3.150 -14.278 3.218 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -3.599 -15.145 4.673 1.00 0.00 H new ATOM 690 N ASP A 43 -2.086 -13.125 6.359 1.00 0.00 N ATOM 691 CA ASP A 43 -1.449 -13.305 7.659 1.00 0.00 C ATOM 692 C ASP A 43 -1.408 -11.995 8.438 1.00 0.00 C ATOM 693 O ASP A 43 -1.152 -10.933 7.869 1.00 0.00 O ATOM 694 CB ASP A 43 -0.031 -13.852 7.484 1.00 0.00 C ATOM 695 CG ASP A 43 -0.011 -15.354 7.283 1.00 0.00 C ATOM 696 OD1 ASP A 43 -0.328 -15.807 6.164 1.00 0.00 O ATOM 697 OD2 ASP A 43 0.319 -16.077 8.246 1.00 0.00 O ATOM 0 H ASP A 43 -1.439 -12.907 5.601 1.00 0.00 H new ATOM 0 HA ASP A 43 -2.042 -14.022 8.226 1.00 0.00 H new ATOM 0 HB2 ASP A 43 0.439 -13.368 6.628 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.564 -13.598 8.361 1.00 0.00 H new ATOM 702 N PHE A 44 -1.665 -12.077 9.740 1.00 0.00 N ATOM 703 CA PHE A 44 -1.637 -10.899 10.600 1.00 0.00 C ATOM 704 C PHE A 44 -0.273 -10.219 10.547 1.00 0.00 C ATOM 705 O PHE A 44 -0.179 -9.004 10.378 1.00 0.00 O ATOM 706 CB PHE A 44 -1.963 -11.284 12.046 1.00 0.00 C ATOM 707 CG PHE A 44 -3.427 -11.505 12.304 1.00 0.00 C ATOM 708 CD1 PHE A 44 -4.088 -12.591 11.751 1.00 0.00 C ATOM 709 CD2 PHE A 44 -4.138 -10.634 13.113 1.00 0.00 C ATOM 710 CE1 PHE A 44 -5.433 -12.797 11.994 1.00 0.00 C ATOM 711 CE2 PHE A 44 -5.484 -10.835 13.359 1.00 0.00 C ATOM 712 CZ PHE A 44 -6.131 -11.919 12.798 1.00 0.00 C ATOM 0 H PHE A 44 -1.895 -12.946 10.222 1.00 0.00 H new ATOM 0 HA PHE A 44 -2.391 -10.201 10.236 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -1.418 -12.193 12.301 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -1.602 -10.499 12.711 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -3.546 -13.283 11.124 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -3.635 -9.788 13.557 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -5.938 -13.645 11.555 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -6.028 -10.146 13.988 1.00 0.00 H new ATOM 0 HZ PHE A 44 -7.182 -12.079 12.988 1.00 0.00 H new ATOM 722 N GLU A 45 0.782 -11.013 10.705 1.00 0.00 N ATOM 723 CA GLU A 45 2.142 -10.496 10.686 1.00 0.00 C ATOM 724 C GLU A 45 2.502 -9.950 9.310 1.00 0.00 C ATOM 725 O GLU A 45 3.214 -8.954 9.194 1.00 0.00 O ATOM 726 CB GLU A 45 3.124 -11.596 11.087 1.00 0.00 C ATOM 727 CG GLU A 45 2.787 -12.957 10.503 1.00 0.00 C ATOM 728 CD GLU A 45 2.562 -14.011 11.569 1.00 0.00 C ATOM 729 OE1 GLU A 45 3.380 -14.089 12.510 1.00 0.00 O ATOM 730 OE2 GLU A 45 1.566 -14.758 11.464 1.00 0.00 O ATOM 0 H GLU A 45 0.718 -12.021 10.848 1.00 0.00 H new ATOM 0 HA GLU A 45 2.206 -9.677 11.403 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.126 -11.311 10.767 1.00 0.00 H new ATOM 0 HB3 GLU A 45 3.147 -11.672 12.174 1.00 0.00 H new ATOM 0 HG2 GLU A 45 1.892 -12.872 9.887 1.00 0.00 H new ATOM 0 HG3 GLU A 45 3.596 -13.277 9.847 1.00 0.00 H new ATOM 737 N GLU A 46 2.003 -10.608 8.267 1.00 0.00 N ATOM 738 CA GLU A 46 2.269 -10.183 6.898 1.00 0.00 C ATOM 739 C GLU A 46 1.578 -8.857 6.602 1.00 0.00 C ATOM 740 O GLU A 46 1.988 -8.118 5.708 1.00 0.00 O ATOM 741 CB GLU A 46 1.798 -11.250 5.908 1.00 0.00 C ATOM 742 CG GLU A 46 2.345 -11.060 4.503 1.00 0.00 C ATOM 743 CD GLU A 46 3.828 -11.362 4.408 1.00 0.00 C ATOM 744 OE1 GLU A 46 4.252 -12.425 4.910 1.00 0.00 O ATOM 745 OE2 GLU A 46 4.567 -10.536 3.831 1.00 0.00 O ATOM 0 H GLU A 46 1.413 -11.436 8.345 1.00 0.00 H new ATOM 0 HA GLU A 46 3.345 -10.047 6.787 1.00 0.00 H new ATOM 0 HB2 GLU A 46 2.097 -12.232 6.275 1.00 0.00 H new ATOM 0 HB3 GLU A 46 0.709 -11.242 5.869 1.00 0.00 H new ATOM 0 HG2 GLU A 46 1.801 -11.708 3.815 1.00 0.00 H new ATOM 0 HG3 GLU A 46 2.166 -10.033 4.183 1.00 0.00 H new ATOM 752 N ALA A 47 0.522 -8.567 7.358 1.00 0.00 N ATOM 753 CA ALA A 47 -0.227 -7.328 7.188 1.00 0.00 C ATOM 754 C ALA A 47 0.669 -6.110 7.391 1.00 0.00 C ATOM 755 O ALA A 47 0.792 -5.264 6.506 1.00 0.00 O ATOM 756 CB ALA A 47 -1.405 -7.289 8.153 1.00 0.00 C ATOM 0 H ALA A 47 0.166 -9.176 8.095 1.00 0.00 H new ATOM 0 HA ALA A 47 -0.606 -7.298 6.166 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -1.957 -6.359 8.016 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -2.065 -8.134 7.956 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -1.038 -7.346 9.178 1.00 0.00 H new ATOM 762 N SER A 48 1.289 -6.027 8.565 1.00 0.00 N ATOM 763 CA SER A 48 2.170 -4.911 8.893 1.00 0.00 C ATOM 764 C SER A 48 3.327 -4.810 7.904 1.00 0.00 C ATOM 765 O SER A 48 3.768 -3.713 7.561 1.00 0.00 O ATOM 766 CB SER A 48 2.715 -5.068 10.313 1.00 0.00 C ATOM 767 OG SER A 48 1.666 -5.068 11.266 1.00 0.00 O ATOM 0 H SER A 48 1.197 -6.721 9.306 1.00 0.00 H new ATOM 0 HA SER A 48 1.585 -3.994 8.829 1.00 0.00 H new ATOM 0 HB2 SER A 48 3.279 -5.998 10.389 1.00 0.00 H new ATOM 0 HB3 SER A 48 3.409 -4.256 10.531 1.00 0.00 H new ATOM 0 HG SER A 48 2.041 -5.171 12.165 1.00 0.00 H new ATOM 773 N GLU A 49 3.818 -5.960 7.454 1.00 0.00 N ATOM 774 CA GLU A 49 4.931 -6.000 6.512 1.00 0.00 C ATOM 775 C GLU A 49 4.508 -5.478 5.142 1.00 0.00 C ATOM 776 O GLU A 49 5.288 -4.829 4.445 1.00 0.00 O ATOM 777 CB GLU A 49 5.464 -7.429 6.382 1.00 0.00 C ATOM 778 CG GLU A 49 6.766 -7.663 7.130 1.00 0.00 C ATOM 779 CD GLU A 49 7.632 -8.723 6.478 1.00 0.00 C ATOM 780 OE1 GLU A 49 7.279 -9.917 6.571 1.00 0.00 O ATOM 781 OE2 GLU A 49 8.664 -8.358 5.878 1.00 0.00 O ATOM 0 H GLU A 49 3.463 -6.877 7.726 1.00 0.00 H new ATOM 0 HA GLU A 49 5.721 -5.356 6.897 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.711 -8.124 6.754 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.615 -7.657 5.327 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.323 -6.727 7.184 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.543 -7.961 8.155 1.00 0.00 H new ATOM 788 N LEU A 50 3.269 -5.770 4.762 1.00 0.00 N ATOM 789 CA LEU A 50 2.735 -5.329 3.479 1.00 0.00 C ATOM 790 C LEU A 50 2.556 -3.815 3.457 1.00 0.00 C ATOM 791 O LEU A 50 2.872 -3.154 2.468 1.00 0.00 O ATOM 792 CB LEU A 50 1.397 -6.017 3.203 1.00 0.00 C ATOM 793 CG LEU A 50 1.416 -7.035 2.061 1.00 0.00 C ATOM 794 CD1 LEU A 50 2.359 -8.183 2.385 1.00 0.00 C ATOM 795 CD2 LEU A 50 0.014 -7.555 1.791 1.00 0.00 C ATOM 0 H LEU A 50 2.614 -6.312 5.326 1.00 0.00 H new ATOM 0 HA LEU A 50 3.447 -5.603 2.700 1.00 0.00 H new ATOM 0 HB2 LEU A 50 1.070 -6.520 4.113 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.653 -5.253 2.976 1.00 0.00 H new ATOM 0 HG LEU A 50 1.778 -6.538 1.161 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.359 -8.897 1.561 1.00 0.00 H new ATOM 0 HD12 LEU A 50 3.367 -7.796 2.530 1.00 0.00 H new ATOM 0 HD13 LEU A 50 2.027 -8.680 3.296 1.00 0.00 H new ATOM 0 HD21 LEU A 50 0.045 -8.278 0.976 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -0.375 -8.036 2.688 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -0.635 -6.724 1.515 1.00 0.00 H new ATOM 807 N VAL A 51 2.072 -3.275 4.569 1.00 0.00 N ATOM 808 CA VAL A 51 1.848 -1.840 4.695 1.00 0.00 C ATOM 809 C VAL A 51 3.160 -1.066 4.606 1.00 0.00 C ATOM 810 O VAL A 51 3.222 -0.006 3.984 1.00 0.00 O ATOM 811 CB VAL A 51 1.165 -1.502 6.032 1.00 0.00 C ATOM 812 CG1 VAL A 51 0.889 -0.010 6.132 1.00 0.00 C ATOM 813 CG2 VAL A 51 -0.118 -2.301 6.198 1.00 0.00 C ATOM 0 H VAL A 51 1.826 -3.812 5.400 1.00 0.00 H new ATOM 0 HA VAL A 51 1.199 -1.547 3.870 1.00 0.00 H new ATOM 0 HB VAL A 51 1.842 -1.777 6.840 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.406 0.208 7.085 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.829 0.539 6.068 1.00 0.00 H new ATOM 0 HG13 VAL A 51 0.234 0.294 5.315 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -0.584 -2.047 7.150 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.802 -2.064 5.384 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.112 -3.366 6.180 1.00 0.00 H new ATOM 823 N ARG A 52 4.204 -1.600 5.234 1.00 0.00 N ATOM 824 CA ARG A 52 5.511 -0.952 5.224 1.00 0.00 C ATOM 825 C ARG A 52 6.049 -0.859 3.804 1.00 0.00 C ATOM 826 O ARG A 52 6.639 0.150 3.418 1.00 0.00 O ATOM 827 CB ARG A 52 6.494 -1.718 6.112 1.00 0.00 C ATOM 828 CG ARG A 52 6.229 -1.545 7.600 1.00 0.00 C ATOM 829 CD ARG A 52 7.522 -1.507 8.397 1.00 0.00 C ATOM 830 NE ARG A 52 8.418 -0.450 7.938 1.00 0.00 N ATOM 831 CZ ARG A 52 8.416 0.786 8.430 1.00 0.00 C ATOM 832 NH1 ARG A 52 7.569 1.119 9.395 1.00 0.00 N ATOM 833 NH2 ARG A 52 9.264 1.689 7.958 1.00 0.00 N ATOM 0 H ARG A 52 4.170 -2.477 5.754 1.00 0.00 H new ATOM 0 HA ARG A 52 5.397 0.057 5.619 1.00 0.00 H new ATOM 0 HB2 ARG A 52 6.446 -2.778 5.863 1.00 0.00 H new ATOM 0 HB3 ARG A 52 7.508 -1.384 5.890 1.00 0.00 H new ATOM 0 HG2 ARG A 52 5.671 -0.623 7.766 1.00 0.00 H new ATOM 0 HG3 ARG A 52 5.605 -2.364 7.957 1.00 0.00 H new ATOM 0 HD2 ARG A 52 7.293 -1.355 9.452 1.00 0.00 H new ATOM 0 HD3 ARG A 52 8.026 -2.470 8.316 1.00 0.00 H new ATOM 0 HE ARG A 52 9.084 -0.672 7.198 1.00 0.00 H new ATOM 0 HH11 ARG A 52 6.916 0.426 9.762 1.00 0.00 H new ATOM 0 HH12 ARG A 52 7.570 2.068 9.770 1.00 0.00 H new ATOM 0 HH21 ARG A 52 9.918 1.436 7.217 1.00 0.00 H new ATOM 0 HH22 ARG A 52 9.262 2.637 8.335 1.00 0.00 H new ATOM 847 N LYS A 53 5.826 -1.908 3.021 1.00 0.00 N ATOM 848 CA LYS A 53 6.241 -1.912 1.626 1.00 0.00 C ATOM 849 C LYS A 53 5.410 -0.908 0.840 1.00 0.00 C ATOM 850 O LYS A 53 5.899 -0.263 -0.088 1.00 0.00 O ATOM 851 CB LYS A 53 6.087 -3.310 1.023 1.00 0.00 C ATOM 852 CG LYS A 53 7.370 -4.125 1.036 1.00 0.00 C ATOM 853 CD LYS A 53 8.049 -4.119 -0.324 1.00 0.00 C ATOM 854 CE LYS A 53 8.780 -5.425 -0.587 1.00 0.00 C ATOM 855 NZ LYS A 53 8.706 -5.823 -2.020 1.00 0.00 N ATOM 0 H LYS A 53 5.362 -2.763 3.328 1.00 0.00 H new ATOM 0 HA LYS A 53 7.292 -1.629 1.572 1.00 0.00 H new ATOM 0 HB2 LYS A 53 5.318 -3.851 1.574 1.00 0.00 H new ATOM 0 HB3 LYS A 53 5.737 -3.216 -0.005 1.00 0.00 H new ATOM 0 HG2 LYS A 53 8.051 -3.721 1.785 1.00 0.00 H new ATOM 0 HG3 LYS A 53 7.147 -5.151 1.328 1.00 0.00 H new ATOM 0 HD2 LYS A 53 7.304 -3.954 -1.103 1.00 0.00 H new ATOM 0 HD3 LYS A 53 8.754 -3.289 -0.376 1.00 0.00 H new ATOM 0 HE2 LYS A 53 9.824 -5.322 -0.292 1.00 0.00 H new ATOM 0 HE3 LYS A 53 8.350 -6.213 0.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 9.216 -6.718 -2.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 7.711 -5.946 -2.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 9.139 -5.083 -2.609 1.00 0.00 H new ATOM 869 N LEU A 54 4.140 -0.786 1.224 1.00 0.00 N ATOM 870 CA LEU A 54 3.229 0.155 0.584 1.00 0.00 C ATOM 871 C LEU A 54 3.633 1.594 0.887 1.00 0.00 C ATOM 872 O LEU A 54 3.210 2.525 0.201 1.00 0.00 O ATOM 873 CB LEU A 54 1.795 -0.097 1.057 1.00 0.00 C ATOM 874 CG LEU A 54 0.861 -0.722 0.015 1.00 0.00 C ATOM 875 CD1 LEU A 54 0.611 0.249 -1.129 1.00 0.00 C ATOM 876 CD2 LEU A 54 1.434 -2.032 -0.507 1.00 0.00 C ATOM 0 H LEU A 54 3.720 -1.330 1.978 1.00 0.00 H new ATOM 0 HA LEU A 54 3.282 0.003 -0.494 1.00 0.00 H new ATOM 0 HB2 LEU A 54 1.827 -0.750 1.929 1.00 0.00 H new ATOM 0 HB3 LEU A 54 1.366 0.850 1.383 1.00 0.00 H new ATOM 0 HG LEU A 54 -0.093 -0.937 0.497 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -0.054 -0.212 -1.859 1.00 0.00 H new ATOM 0 HD12 LEU A 54 0.150 1.157 -0.741 1.00 0.00 H new ATOM 0 HD13 LEU A 54 1.558 0.499 -1.608 1.00 0.00 H new ATOM 0 HD21 LEU A 54 0.754 -2.458 -1.245 1.00 0.00 H new ATOM 0 HD22 LEU A 54 2.403 -1.846 -0.970 1.00 0.00 H new ATOM 0 HD23 LEU A 54 1.555 -2.731 0.320 1.00 0.00 H new ATOM 888 N GLN A 55 4.450 1.769 1.923 1.00 0.00 N ATOM 889 CA GLN A 55 4.904 3.096 2.328 1.00 0.00 C ATOM 890 C GLN A 55 5.815 3.712 1.279 1.00 0.00 C ATOM 891 O GLN A 55 5.835 3.289 0.123 1.00 0.00 O ATOM 892 CB GLN A 55 5.663 3.022 3.654 1.00 0.00 C ATOM 893 CG GLN A 55 4.877 3.554 4.842 1.00 0.00 C ATOM 894 CD GLN A 55 5.104 5.035 5.081 1.00 0.00 C ATOM 895 OE1 GLN A 55 6.045 5.625 4.549 1.00 0.00 O ATOM 896 NE2 GLN A 55 4.243 5.643 5.888 1.00 0.00 N ATOM 0 H GLN A 55 4.811 1.007 2.497 1.00 0.00 H new ATOM 0 HA GLN A 55 4.017 3.720 2.442 1.00 0.00 H new ATOM 0 HB2 GLN A 55 5.938 1.985 3.847 1.00 0.00 H new ATOM 0 HB3 GLN A 55 6.591 3.586 3.562 1.00 0.00 H new ATOM 0 HG2 GLN A 55 3.814 3.376 4.678 1.00 0.00 H new ATOM 0 HG3 GLN A 55 5.159 2.999 5.737 1.00 0.00 H new ATOM 0 HE21 GLN A 55 3.477 5.115 6.308 1.00 0.00 H new ATOM 0 HE22 GLN A 55 4.347 6.638 6.088 1.00 0.00 H new