USER MOD reduce.3.24.130724 H: found=0, std=0, add=394, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 394 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 29 GLN : amide:sc= 0.481 K(o=1.1,f=-1.4) USER MOD Set 1.2: A 30 THR OG1 : rot -65:sc= 0.579 USER MOD Single : A 1 ASP N :NH3+ -168:sc= -8.51! (180deg=-8.79!) USER MOD Single : A 8 TYR OH : rot -57:sc= 0.44 USER MOD Single : A 9 THR OG1 : rot 54:sc= 0.183 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 30:sc= -1.49! USER MOD Single : A 22 ASN :FLIP amide:sc= -2.54 F(o=-3.4!,f=-2.5) USER MOD Single : A 24 LYS NZ :NH3+ -163:sc= -0.0287 (180deg=-0.234) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN :FLIP amide:sc= -6.53! C(o=-8.2!,f=-6.5!) USER MOD Single : A 42 ASN : amide:sc= -0.72 K(o=-0.72,f=-3.9) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot -11:sc= 0.957 USER MOD Single : A 50 MET CE :methyl 172:sc= 0 (180deg=-0.0517) USER MOD Single : A 52 THR OG1 : rot 180:sc= -0.0882 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -3.571 8.006 3.366 1.00 0.00 N ATOM 2 CA ASP A 1 -2.412 7.206 3.816 1.00 0.00 C ATOM 3 C ASP A 1 -2.763 5.744 3.813 1.00 0.00 C ATOM 4 O ASP A 1 -1.938 4.893 3.474 1.00 0.00 O ATOM 5 CB ASP A 1 -1.951 7.687 5.211 1.00 0.00 C ATOM 6 CG ASP A 1 -3.084 7.883 6.216 1.00 0.00 C ATOM 7 OD1 ASP A 1 -3.796 6.903 6.515 1.00 0.00 O ATOM 8 OD2 ASP A 1 -3.253 9.021 6.701 1.00 0.00 O ATOM 0 H1 ASP A 1 -3.266 8.982 3.176 1.00 0.00 H new ATOM 0 H2 ASP A 1 -3.963 7.590 2.497 1.00 0.00 H new ATOM 0 H3 ASP A 1 -4.300 8.009 4.108 1.00 0.00 H new ATOM 0 HA ASP A 1 -1.580 7.345 3.126 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -1.243 6.964 5.616 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -1.414 8.629 5.098 1.00 0.00 H new ATOM 15 N PHE A 2 -3.992 5.477 4.221 1.00 0.00 N ATOM 16 CA PHE A 2 -4.519 4.152 4.311 1.00 0.00 C ATOM 17 C PHE A 2 -5.892 4.045 3.696 1.00 0.00 C ATOM 18 O PHE A 2 -6.232 3.018 3.100 1.00 0.00 O ATOM 19 CB PHE A 2 -4.603 3.784 5.767 1.00 0.00 C ATOM 20 CG PHE A 2 -3.314 3.406 6.398 1.00 0.00 C ATOM 21 CD1 PHE A 2 -2.320 4.343 6.602 1.00 0.00 C ATOM 22 CD2 PHE A 2 -3.115 2.108 6.799 1.00 0.00 C ATOM 23 CE1 PHE A 2 -1.133 3.981 7.200 1.00 0.00 C ATOM 24 CE2 PHE A 2 -1.947 1.732 7.396 1.00 0.00 C ATOM 25 CZ PHE A 2 -0.944 2.669 7.602 1.00 0.00 C ATOM 0 H PHE A 2 -4.655 6.200 4.502 1.00 0.00 H new ATOM 0 HA PHE A 2 -3.861 3.478 3.763 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -5.024 4.627 6.315 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -5.300 2.953 5.876 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -2.474 5.366 6.291 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -3.893 1.376 6.640 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -0.356 4.715 7.354 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -1.803 0.708 7.707 1.00 0.00 H new ATOM 0 HZ PHE A 2 -0.018 2.376 8.075 1.00 0.00 H new ATOM 35 N CYS A 3 -6.697 5.082 3.905 1.00 0.00 N ATOM 36 CA CYS A 3 -8.065 5.073 3.447 1.00 0.00 C ATOM 37 C CYS A 3 -8.422 6.194 2.463 1.00 0.00 C ATOM 38 O CYS A 3 -9.484 6.118 1.838 1.00 0.00 O ATOM 39 CB CYS A 3 -8.962 5.163 4.671 1.00 0.00 C ATOM 40 SG CYS A 3 -8.619 3.919 5.968 1.00 0.00 S ATOM 0 H CYS A 3 -6.417 5.935 4.389 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.211 4.148 2.888 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.861 6.157 5.106 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.999 5.058 4.352 1.00 0.00 H new ATOM 45 N LEU A 4 -7.585 7.247 2.307 1.00 0.00 N ATOM 46 CA LEU A 4 -7.939 8.330 1.374 1.00 0.00 C ATOM 47 C LEU A 4 -6.740 9.146 0.918 1.00 0.00 C ATOM 48 O LEU A 4 -6.564 9.401 -0.277 1.00 0.00 O ATOM 49 CB LEU A 4 -9.010 9.251 1.998 1.00 0.00 C ATOM 50 CG LEU A 4 -8.679 9.816 3.387 1.00 0.00 C ATOM 51 CD1 LEU A 4 -8.193 11.255 3.282 1.00 0.00 C ATOM 52 CD2 LEU A 4 -9.901 9.720 4.283 1.00 0.00 C ATOM 0 H LEU A 4 -6.697 7.364 2.795 1.00 0.00 H new ATOM 0 HA LEU A 4 -8.344 7.850 0.483 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -9.184 10.086 1.319 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.945 8.695 2.066 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.875 9.226 3.827 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.964 11.635 4.278 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -7.296 11.292 2.664 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -8.971 11.870 2.829 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.663 10.122 5.268 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.719 10.293 3.846 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -10.200 8.676 4.380 1.00 0.00 H new ATOM 64 N GLU A 5 -5.943 9.562 1.888 1.00 0.00 N ATOM 65 CA GLU A 5 -4.757 10.372 1.667 1.00 0.00 C ATOM 66 C GLU A 5 -3.743 9.672 0.731 1.00 0.00 C ATOM 67 O GLU A 5 -3.800 8.449 0.577 1.00 0.00 O ATOM 68 CB GLU A 5 -4.157 10.683 3.027 1.00 0.00 C ATOM 69 CG GLU A 5 -4.766 11.904 3.702 1.00 0.00 C ATOM 70 CD GLU A 5 -4.148 12.197 5.058 1.00 0.00 C ATOM 71 OE1 GLU A 5 -4.277 11.351 5.969 1.00 0.00 O ATOM 72 OE2 GLU A 5 -3.534 13.275 5.208 1.00 0.00 O ATOM 0 H GLU A 5 -6.106 9.342 2.871 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.026 11.297 1.158 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.286 9.818 3.677 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.084 10.839 2.913 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.639 12.772 3.055 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.838 11.750 3.822 1.00 0.00 H new ATOM 79 N PRO A 6 -2.833 10.442 0.052 1.00 0.00 N ATOM 80 CA PRO A 6 -1.848 9.890 -0.916 1.00 0.00 C ATOM 81 C PRO A 6 -0.994 8.697 -0.410 1.00 0.00 C ATOM 82 O PRO A 6 -0.057 8.887 0.375 1.00 0.00 O ATOM 83 CB PRO A 6 -0.953 11.095 -1.231 1.00 0.00 C ATOM 84 CG PRO A 6 -1.833 12.274 -1.029 1.00 0.00 C ATOM 85 CD PRO A 6 -2.723 11.924 0.129 1.00 0.00 C ATOM 0 HA PRO A 6 -2.370 9.460 -1.771 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -0.086 11.129 -0.571 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -0.575 11.052 -2.252 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.247 13.168 -0.816 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.419 12.483 -1.924 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.292 12.245 1.077 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.698 12.403 0.044 1.00 0.00 H new ATOM 93 N PRO A 7 -1.316 7.437 -0.873 1.00 0.00 N ATOM 94 CA PRO A 7 -0.591 6.194 -0.505 1.00 0.00 C ATOM 95 C PRO A 7 0.939 6.356 -0.517 1.00 0.00 C ATOM 96 O PRO A 7 1.475 7.129 -1.316 1.00 0.00 O ATOM 97 CB PRO A 7 -1.018 5.179 -1.576 1.00 0.00 C ATOM 98 CG PRO A 7 -2.008 5.854 -2.459 1.00 0.00 C ATOM 99 CD PRO A 7 -2.428 7.129 -1.786 1.00 0.00 C ATOM 0 HA PRO A 7 -0.835 5.893 0.514 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.156 4.843 -2.152 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.456 4.295 -1.114 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.569 6.063 -3.435 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.870 5.209 -2.629 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.583 7.929 -2.510 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.365 7.004 -1.244 1.00 0.00 H new ATOM 107 N TYR A 8 1.630 5.633 0.385 1.00 0.00 N ATOM 108 CA TYR A 8 3.096 5.689 0.513 1.00 0.00 C ATOM 109 C TYR A 8 3.818 5.254 -0.780 1.00 0.00 C ATOM 110 O TYR A 8 3.714 4.098 -1.203 1.00 0.00 O ATOM 111 CB TYR A 8 3.529 4.813 1.708 1.00 0.00 C ATOM 112 CG TYR A 8 3.058 3.376 1.623 1.00 0.00 C ATOM 113 CD1 TYR A 8 1.752 3.036 1.954 1.00 0.00 C ATOM 114 CD2 TYR A 8 3.916 2.370 1.214 1.00 0.00 C ATOM 115 CE1 TYR A 8 1.318 1.734 1.877 1.00 0.00 C ATOM 116 CE2 TYR A 8 3.487 1.066 1.135 1.00 0.00 C ATOM 117 CZ TYR A 8 2.186 0.752 1.465 1.00 0.00 C ATOM 118 OH TYR A 8 1.749 -0.547 1.377 1.00 0.00 O ATOM 0 H TYR A 8 1.186 4.994 1.045 1.00 0.00 H new ATOM 0 HA TYR A 8 3.385 6.725 0.689 1.00 0.00 H new ATOM 0 HB2 TYR A 8 4.617 4.824 1.778 1.00 0.00 H new ATOM 0 HB3 TYR A 8 3.146 5.256 2.627 1.00 0.00 H new ATOM 0 HD1 TYR A 8 1.067 3.806 2.277 1.00 0.00 H new ATOM 0 HD2 TYR A 8 4.936 2.612 0.954 1.00 0.00 H new ATOM 0 HE1 TYR A 8 0.300 1.484 2.139 1.00 0.00 H new ATOM 0 HE2 TYR A 8 4.167 0.290 0.815 1.00 0.00 H new ATOM 0 HH TYR A 8 1.404 -0.836 2.248 1.00 0.00 H new ATOM 128 N THR A 9 4.545 6.202 -1.395 1.00 0.00 N ATOM 129 CA THR A 9 5.295 5.952 -2.637 1.00 0.00 C ATOM 130 C THR A 9 6.526 6.865 -2.710 1.00 0.00 C ATOM 131 O THR A 9 6.499 7.923 -3.355 1.00 0.00 O ATOM 132 CB THR A 9 4.407 6.155 -3.885 1.00 0.00 C ATOM 133 OG1 THR A 9 3.718 7.391 -3.816 1.00 0.00 O ATOM 134 CG2 THR A 9 3.380 5.061 -4.098 1.00 0.00 C ATOM 0 H THR A 9 4.629 7.157 -1.048 1.00 0.00 H new ATOM 0 HA THR A 9 5.622 4.912 -2.623 1.00 0.00 H new ATOM 0 HB THR A 9 5.100 6.132 -4.726 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.361 8.117 -3.676 1.00 0.00 H new ATOM 0 HG21 THR A 9 2.798 5.278 -4.994 1.00 0.00 H new ATOM 0 HG22 THR A 9 3.888 4.104 -4.218 1.00 0.00 H new ATOM 0 HG23 THR A 9 2.715 5.013 -3.236 1.00 0.00 H new ATOM 142 N GLY A 10 7.601 6.450 -2.033 1.00 0.00 N ATOM 143 CA GLY A 10 8.830 7.235 -2.022 1.00 0.00 C ATOM 144 C GLY A 10 10.038 6.467 -1.490 1.00 0.00 C ATOM 145 O GLY A 10 10.892 6.061 -2.283 1.00 0.00 O ATOM 0 H GLY A 10 7.642 5.586 -1.493 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.043 7.576 -3.035 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.678 8.125 -1.412 1.00 0.00 H new ATOM 149 N PRO A 11 10.157 6.260 -0.141 1.00 0.00 N ATOM 150 CA PRO A 11 11.300 5.547 0.472 1.00 0.00 C ATOM 151 C PRO A 11 11.273 4.032 0.233 1.00 0.00 C ATOM 152 O PRO A 11 10.293 3.494 -0.290 1.00 0.00 O ATOM 153 CB PRO A 11 11.157 5.849 1.978 1.00 0.00 C ATOM 154 CG PRO A 11 10.110 6.907 2.083 1.00 0.00 C ATOM 155 CD PRO A 11 9.215 6.717 0.898 1.00 0.00 C ATOM 0 HA PRO A 11 12.243 5.878 0.038 1.00 0.00 H new ATOM 0 HB2 PRO A 11 10.866 4.955 2.530 1.00 0.00 H new ATOM 0 HB3 PRO A 11 12.102 6.191 2.400 1.00 0.00 H new ATOM 0 HG2 PRO A 11 9.551 6.812 3.014 1.00 0.00 H new ATOM 0 HG3 PRO A 11 10.557 7.901 2.079 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.435 5.980 1.092 1.00 0.00 H new ATOM 0 HD3 PRO A 11 8.715 7.643 0.614 1.00 0.00 H new ATOM 163 N CYS A 12 12.372 3.351 0.638 1.00 0.00 N ATOM 164 CA CYS A 12 12.535 1.885 0.506 1.00 0.00 C ATOM 165 C CYS A 12 12.582 1.422 -0.972 1.00 0.00 C ATOM 166 O CYS A 12 13.157 2.118 -1.814 1.00 0.00 O ATOM 167 CB CYS A 12 11.451 1.147 1.314 1.00 0.00 C ATOM 168 SG CYS A 12 11.852 0.909 3.079 1.00 0.00 S ATOM 0 H CYS A 12 13.176 3.808 1.069 1.00 0.00 H new ATOM 0 HA CYS A 12 13.505 1.622 0.927 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.517 1.704 1.239 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.278 0.172 0.859 1.00 0.00 H new ATOM 173 N ARG A 13 12.007 0.234 -1.274 1.00 0.00 N ATOM 174 CA ARG A 13 12.008 -0.348 -2.635 1.00 0.00 C ATOM 175 C ARG A 13 11.353 0.570 -3.686 1.00 0.00 C ATOM 176 O ARG A 13 10.818 1.630 -3.351 1.00 0.00 O ATOM 177 CB ARG A 13 11.316 -1.726 -2.642 1.00 0.00 C ATOM 178 CG ARG A 13 12.023 -2.784 -1.798 1.00 0.00 C ATOM 179 CD ARG A 13 11.672 -4.204 -2.232 1.00 0.00 C ATOM 180 NE ARG A 13 10.257 -4.553 -2.014 1.00 0.00 N ATOM 181 CZ ARG A 13 9.748 -5.783 -2.189 1.00 0.00 C ATOM 182 NH1 ARG A 13 10.517 -6.796 -2.586 1.00 0.00 N ATOM 183 NH2 ARG A 13 8.461 -5.999 -1.967 1.00 0.00 N ATOM 0 H ARG A 13 11.531 -0.346 -0.583 1.00 0.00 H new ATOM 0 HA ARG A 13 13.055 -0.462 -2.914 1.00 0.00 H new ATOM 0 HB2 ARG A 13 10.295 -1.610 -2.278 1.00 0.00 H new ATOM 0 HB3 ARG A 13 11.250 -2.082 -3.670 1.00 0.00 H new ATOM 0 HG2 ARG A 13 13.101 -2.641 -1.870 1.00 0.00 H new ATOM 0 HG3 ARG A 13 11.753 -2.650 -0.751 1.00 0.00 H new ATOM 0 HD2 ARG A 13 11.908 -4.321 -3.290 1.00 0.00 H new ATOM 0 HD3 ARG A 13 12.300 -4.908 -1.686 1.00 0.00 H new ATOM 0 HE ARG A 13 9.624 -3.813 -1.711 1.00 0.00 H new ATOM 0 HH11 ARG A 13 11.510 -6.644 -2.762 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.113 -7.724 -2.714 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.860 -5.232 -1.664 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.070 -6.932 -2.099 1.00 0.00 H new ATOM 197 N ALA A 14 11.424 0.143 -4.963 1.00 0.00 N ATOM 198 CA ALA A 14 10.875 0.890 -6.101 1.00 0.00 C ATOM 199 C ALA A 14 9.356 1.127 -5.984 1.00 0.00 C ATOM 200 O ALA A 14 8.923 1.952 -5.173 1.00 0.00 O ATOM 201 CB ALA A 14 11.238 0.179 -7.404 1.00 0.00 C ATOM 0 H ALA A 14 11.868 -0.736 -5.230 1.00 0.00 H new ATOM 0 HA ALA A 14 11.327 1.882 -6.099 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.830 0.735 -8.248 1.00 0.00 H new ATOM 0 HB2 ALA A 14 12.322 0.122 -7.498 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.821 -0.828 -7.397 1.00 0.00 H new ATOM 207 N ALA A 15 8.554 0.416 -6.798 1.00 0.00 N ATOM 208 CA ALA A 15 7.101 0.561 -6.790 1.00 0.00 C ATOM 209 C ALA A 15 6.394 -0.722 -7.230 1.00 0.00 C ATOM 210 O ALA A 15 6.534 -1.167 -8.376 1.00 0.00 O ATOM 211 CB ALA A 15 6.662 1.731 -7.670 1.00 0.00 C ATOM 0 H ALA A 15 8.899 -0.268 -7.472 1.00 0.00 H new ATOM 0 HA ALA A 15 6.810 0.766 -5.760 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.576 1.817 -7.646 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.107 2.654 -7.297 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.990 1.558 -8.695 1.00 0.00 H new ATOM 217 N ILE A 16 5.627 -1.292 -6.302 1.00 0.00 N ATOM 218 CA ILE A 16 4.855 -2.514 -6.538 1.00 0.00 C ATOM 219 C ILE A 16 3.365 -2.141 -6.370 1.00 0.00 C ATOM 220 O ILE A 16 3.044 -1.318 -5.508 1.00 0.00 O ATOM 221 CB ILE A 16 5.316 -3.626 -5.542 1.00 0.00 C ATOM 222 CG1 ILE A 16 6.851 -3.759 -5.561 1.00 0.00 C ATOM 223 CG2 ILE A 16 4.674 -4.978 -5.851 1.00 0.00 C ATOM 224 CD1 ILE A 16 7.468 -3.955 -4.188 1.00 0.00 C ATOM 0 H ILE A 16 5.522 -0.918 -5.359 1.00 0.00 H new ATOM 0 HA ILE A 16 5.012 -2.916 -7.539 1.00 0.00 H new ATOM 0 HB ILE A 16 4.988 -3.323 -4.548 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.125 -4.602 -6.195 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.278 -2.865 -6.016 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.024 -5.720 -5.133 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.590 -4.890 -5.782 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.950 -5.290 -6.858 1.00 0.00 H new ATOM 0 HD11 ILE A 16 8.550 -4.040 -4.284 1.00 0.00 H new ATOM 0 HD12 ILE A 16 7.226 -3.101 -3.555 1.00 0.00 H new ATOM 0 HD13 ILE A 16 7.071 -4.865 -3.737 1.00 0.00 H new ATOM 236 N ILE A 17 2.470 -2.664 -7.233 1.00 0.00 N ATOM 237 CA ILE A 17 1.044 -2.266 -7.189 1.00 0.00 C ATOM 238 C ILE A 17 0.044 -3.381 -6.852 1.00 0.00 C ATOM 239 O ILE A 17 0.255 -4.569 -7.107 1.00 0.00 O ATOM 240 CB ILE A 17 0.655 -1.606 -8.553 1.00 0.00 C ATOM 241 CG1 ILE A 17 -0.636 -0.780 -8.482 1.00 0.00 C ATOM 242 CG2 ILE A 17 0.549 -2.628 -9.689 1.00 0.00 C ATOM 243 CD1 ILE A 17 -0.400 0.651 -8.075 1.00 0.00 C ATOM 0 H ILE A 17 2.700 -3.348 -7.954 1.00 0.00 H new ATOM 0 HA ILE A 17 0.967 -1.567 -6.357 1.00 0.00 H new ATOM 0 HB ILE A 17 1.476 -0.923 -8.772 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -1.126 -0.799 -9.455 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -1.320 -1.245 -7.772 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.277 -2.118 -10.613 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.509 -3.128 -9.820 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.214 -3.367 -9.444 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -1.351 1.182 -8.043 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.063 0.677 -7.089 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.259 1.131 -8.798 1.00 0.00 H new ATOM 255 N ARG A 18 -1.080 -2.890 -6.321 1.00 0.00 N ATOM 256 CA ARG A 18 -2.271 -3.669 -5.936 1.00 0.00 C ATOM 257 C ARG A 18 -3.397 -2.685 -5.590 1.00 0.00 C ATOM 258 O ARG A 18 -3.568 -1.726 -6.320 1.00 0.00 O ATOM 259 CB ARG A 18 -2.027 -4.672 -4.795 1.00 0.00 C ATOM 260 CG ARG A 18 -2.814 -5.964 -4.958 1.00 0.00 C ATOM 261 CD ARG A 18 -2.305 -7.066 -4.039 1.00 0.00 C ATOM 262 NE ARG A 18 -2.782 -6.916 -2.660 1.00 0.00 N ATOM 263 CZ ARG A 18 -2.569 -7.805 -1.679 1.00 0.00 C ATOM 264 NH1 ARG A 18 -1.847 -8.904 -1.891 1.00 0.00 N ATOM 265 NH2 ARG A 18 -3.083 -7.590 -0.477 1.00 0.00 N ATOM 0 H ARG A 18 -1.194 -1.893 -6.138 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.551 -4.292 -6.785 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.963 -4.905 -4.745 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.296 -4.207 -3.847 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.867 -5.775 -4.748 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.750 -6.298 -5.994 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.624 -8.033 -4.427 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.215 -7.064 -4.045 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.313 -6.076 -2.431 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -1.445 -9.081 -2.812 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -1.696 -9.569 -1.132 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.637 -6.752 -0.302 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.924 -8.263 0.273 1.00 0.00 H new ATOM 279 N TYR A 19 -4.181 -2.920 -4.518 1.00 0.00 N ATOM 280 CA TYR A 19 -5.309 -2.032 -4.183 1.00 0.00 C ATOM 281 C TYR A 19 -5.091 -1.184 -2.924 1.00 0.00 C ATOM 282 O TYR A 19 -4.706 -1.701 -1.876 1.00 0.00 O ATOM 283 CB TYR A 19 -6.586 -2.882 -4.015 1.00 0.00 C ATOM 284 CG TYR A 19 -7.142 -3.509 -5.299 1.00 0.00 C ATOM 285 CD1 TYR A 19 -6.343 -3.739 -6.421 1.00 0.00 C ATOM 286 CD2 TYR A 19 -8.483 -3.867 -5.379 1.00 0.00 C ATOM 287 CE1 TYR A 19 -6.856 -4.300 -7.571 1.00 0.00 C ATOM 288 CE2 TYR A 19 -9.007 -4.431 -6.529 1.00 0.00 C ATOM 289 CZ TYR A 19 -8.190 -4.646 -7.621 1.00 0.00 C ATOM 290 OH TYR A 19 -8.710 -5.206 -8.766 1.00 0.00 O ATOM 0 H TYR A 19 -4.056 -3.705 -3.879 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.403 -1.327 -5.009 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.377 -3.681 -3.303 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.361 -2.256 -3.573 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.297 -3.471 -6.387 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -9.127 -3.702 -4.528 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.218 -4.467 -8.426 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -10.052 -4.702 -6.572 1.00 0.00 H new ATOM 0 HH TYR A 19 -9.663 -5.392 -8.636 1.00 0.00 H new ATOM 300 N PHE A 20 -5.403 0.122 -3.048 1.00 0.00 N ATOM 301 CA PHE A 20 -5.320 1.088 -1.939 1.00 0.00 C ATOM 302 C PHE A 20 -6.718 1.705 -1.750 1.00 0.00 C ATOM 303 O PHE A 20 -7.611 1.408 -2.536 1.00 0.00 O ATOM 304 CB PHE A 20 -4.189 2.127 -2.216 1.00 0.00 C ATOM 305 CG PHE A 20 -4.549 3.500 -2.704 1.00 0.00 C ATOM 306 CD1 PHE A 20 -5.104 4.432 -1.854 1.00 0.00 C ATOM 307 CD2 PHE A 20 -4.300 3.854 -4.010 1.00 0.00 C ATOM 308 CE1 PHE A 20 -5.426 5.695 -2.309 1.00 0.00 C ATOM 309 CE2 PHE A 20 -4.613 5.109 -4.475 1.00 0.00 C ATOM 310 CZ PHE A 20 -5.183 6.030 -3.626 1.00 0.00 C ATOM 0 H PHE A 20 -5.721 0.536 -3.925 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.041 0.610 -1.000 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -3.623 2.247 -1.293 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -3.514 1.687 -2.949 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.289 4.172 -0.822 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.852 3.135 -4.680 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -5.866 6.418 -1.638 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -4.412 5.371 -5.503 1.00 0.00 H new ATOM 0 HZ PHE A 20 -5.440 7.014 -3.990 1.00 0.00 H new ATOM 320 N TYR A 21 -6.927 2.543 -0.727 1.00 0.00 N ATOM 321 CA TYR A 21 -8.236 3.154 -0.530 1.00 0.00 C ATOM 322 C TYR A 21 -8.180 4.664 -0.824 1.00 0.00 C ATOM 323 O TYR A 21 -7.565 5.431 -0.082 1.00 0.00 O ATOM 324 CB TYR A 21 -8.774 2.884 0.891 1.00 0.00 C ATOM 325 CG TYR A 21 -10.282 3.097 1.058 1.00 0.00 C ATOM 326 CD1 TYR A 21 -11.178 2.859 0.014 1.00 0.00 C ATOM 327 CD2 TYR A 21 -10.803 3.531 2.268 1.00 0.00 C ATOM 328 CE1 TYR A 21 -12.536 3.050 0.179 1.00 0.00 C ATOM 329 CE2 TYR A 21 -12.161 3.722 2.440 1.00 0.00 C ATOM 330 CZ TYR A 21 -13.023 3.480 1.392 1.00 0.00 C ATOM 331 OH TYR A 21 -14.375 3.671 1.560 1.00 0.00 O ATOM 0 H TYR A 21 -6.221 2.806 -0.040 1.00 0.00 H new ATOM 0 HA TYR A 21 -8.930 2.696 -1.235 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -8.534 1.857 1.166 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -8.250 3.533 1.592 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -10.802 2.519 -0.940 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -10.133 3.724 3.093 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -13.213 2.863 -0.641 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -12.545 4.059 3.391 1.00 0.00 H new ATOM 0 HH TYR A 21 -14.867 3.054 0.979 1.00 0.00 H new ATOM 341 N ASN A 22 -8.832 5.067 -1.921 1.00 0.00 N ATOM 342 CA ASN A 22 -8.897 6.471 -2.346 1.00 0.00 C ATOM 343 C ASN A 22 -10.349 6.953 -2.164 1.00 0.00 C ATOM 344 O ASN A 22 -10.992 7.423 -3.108 1.00 0.00 O ATOM 345 CB ASN A 22 -8.438 6.591 -3.810 1.00 0.00 C ATOM 346 CG ASN A 22 -8.186 8.018 -4.302 1.00 0.00 C ATOM 347 OD1 ASN A 22 -8.299 9.003 -3.419 1.00 0.00 O flip ATOM 348 ND2 ASN A 22 -7.880 8.226 -5.477 1.00 0.00 N flip ATOM 0 H ASN A 22 -9.330 4.428 -2.540 1.00 0.00 H new ATOM 0 HA ASN A 22 -8.235 7.095 -1.746 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.521 6.014 -3.934 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -9.193 6.132 -4.449 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.802 7.446 -6.129 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -7.705 9.178 -5.797 1.00 0.00 H new ATOM 355 N ALA A 23 -10.863 6.741 -0.936 1.00 0.00 N ATOM 356 CA ALA A 23 -12.262 7.020 -0.514 1.00 0.00 C ATOM 357 C ALA A 23 -12.850 8.406 -0.861 1.00 0.00 C ATOM 358 O ALA A 23 -13.834 8.837 -0.242 1.00 0.00 O ATOM 359 CB ALA A 23 -12.370 6.781 0.986 1.00 0.00 C ATOM 0 H ALA A 23 -10.299 6.356 -0.178 1.00 0.00 H new ATOM 0 HA ALA A 23 -12.869 6.334 -1.106 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -13.390 6.981 1.314 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -12.114 5.745 1.209 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -11.684 7.446 1.511 1.00 0.00 H new ATOM 365 N LYS A 24 -12.276 9.090 -1.838 1.00 0.00 N ATOM 366 CA LYS A 24 -12.761 10.400 -2.246 1.00 0.00 C ATOM 367 C LYS A 24 -12.942 10.527 -3.766 1.00 0.00 C ATOM 368 O LYS A 24 -13.933 11.098 -4.230 1.00 0.00 O ATOM 369 CB LYS A 24 -11.839 11.485 -1.690 1.00 0.00 C ATOM 370 CG LYS A 24 -10.408 11.515 -2.245 1.00 0.00 C ATOM 371 CD LYS A 24 -9.400 10.904 -1.273 1.00 0.00 C ATOM 372 CE LYS A 24 -8.951 11.886 -0.191 1.00 0.00 C ATOM 373 NZ LYS A 24 -8.150 13.016 -0.745 1.00 0.00 N ATOM 0 H LYS A 24 -11.469 8.758 -2.366 1.00 0.00 H new ATOM 0 HA LYS A 24 -13.758 10.531 -1.825 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -12.299 12.455 -1.880 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -11.783 11.365 -0.608 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.375 10.972 -3.189 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -10.125 12.545 -2.460 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.843 10.027 -0.800 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.528 10.560 -1.829 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.827 12.283 0.322 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.358 11.355 0.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.633 13.486 0.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.472 12.651 -1.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.785 13.700 -1.203 1.00 0.00 H new ATOM 387 N ALA A 25 -11.977 9.997 -4.523 1.00 0.00 N ATOM 388 CA ALA A 25 -12.000 10.042 -5.992 1.00 0.00 C ATOM 389 C ALA A 25 -12.928 8.972 -6.565 1.00 0.00 C ATOM 390 O ALA A 25 -13.948 9.276 -7.191 1.00 0.00 O ATOM 391 CB ALA A 25 -10.585 9.862 -6.523 1.00 0.00 C ATOM 0 H ALA A 25 -11.159 9.525 -4.138 1.00 0.00 H new ATOM 0 HA ALA A 25 -12.386 11.012 -6.307 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.598 9.895 -7.612 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.949 10.662 -6.144 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -10.192 8.900 -6.194 1.00 0.00 H new ATOM 397 N GLY A 26 -12.551 7.732 -6.310 1.00 0.00 N ATOM 398 CA GLY A 26 -13.306 6.568 -6.743 1.00 0.00 C ATOM 399 C GLY A 26 -13.213 5.471 -5.705 1.00 0.00 C ATOM 400 O GLY A 26 -13.582 4.320 -5.952 1.00 0.00 O ATOM 0 H GLY A 26 -11.704 7.502 -5.791 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -14.349 6.841 -6.903 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -12.921 6.210 -7.697 1.00 0.00 H new ATOM 404 N LEU A 27 -12.690 5.866 -4.529 1.00 0.00 N ATOM 405 CA LEU A 27 -12.479 5.000 -3.363 1.00 0.00 C ATOM 406 C LEU A 27 -11.382 3.957 -3.627 1.00 0.00 C ATOM 407 O LEU A 27 -10.291 4.355 -4.031 1.00 0.00 O ATOM 408 CB LEU A 27 -13.803 4.443 -2.820 1.00 0.00 C ATOM 409 CG LEU A 27 -14.725 5.535 -2.247 1.00 0.00 C ATOM 410 CD1 LEU A 27 -15.683 6.048 -3.315 1.00 0.00 C ATOM 411 CD2 LEU A 27 -15.489 5.015 -1.040 1.00 0.00 C ATOM 0 H LEU A 27 -12.395 6.828 -4.363 1.00 0.00 H new ATOM 0 HA LEU A 27 -12.089 5.604 -2.544 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -14.325 3.917 -3.620 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -13.591 3.710 -2.042 1.00 0.00 H new ATOM 0 HG LEU A 27 -14.103 6.369 -1.921 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -16.325 6.819 -2.888 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -15.113 6.468 -4.143 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.297 5.224 -3.678 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -16.134 5.803 -0.651 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -16.097 4.160 -1.335 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.784 4.709 -0.267 1.00 0.00 H new ATOM 423 N CYS A 28 -11.622 2.653 -3.393 1.00 0.00 N ATOM 424 CA CYS A 28 -10.591 1.627 -3.598 1.00 0.00 C ATOM 425 C CYS A 28 -9.817 1.808 -4.908 1.00 0.00 C ATOM 426 O CYS A 28 -10.355 1.680 -6.013 1.00 0.00 O ATOM 427 CB CYS A 28 -11.197 0.243 -3.501 1.00 0.00 C ATOM 428 SG CYS A 28 -12.068 -0.077 -1.929 1.00 0.00 S ATOM 0 H CYS A 28 -12.517 2.290 -3.064 1.00 0.00 H new ATOM 0 HA CYS A 28 -9.859 1.747 -2.799 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -11.895 0.105 -4.326 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -10.407 -0.498 -3.624 1.00 0.00 H new ATOM 433 N GLN A 29 -8.552 2.164 -4.716 1.00 0.00 N ATOM 434 CA GLN A 29 -7.611 2.455 -5.784 1.00 0.00 C ATOM 435 C GLN A 29 -6.467 1.410 -5.860 1.00 0.00 C ATOM 436 O GLN A 29 -6.718 0.217 -5.674 1.00 0.00 O ATOM 437 CB GLN A 29 -7.124 3.904 -5.594 1.00 0.00 C ATOM 438 CG GLN A 29 -7.301 4.784 -6.820 1.00 0.00 C ATOM 439 CD GLN A 29 -6.316 4.474 -7.939 1.00 0.00 C ATOM 440 OE1 GLN A 29 -6.294 3.366 -8.477 1.00 0.00 O ATOM 441 NE2 GLN A 29 -5.495 5.457 -8.292 1.00 0.00 N ATOM 0 H GLN A 29 -8.144 2.260 -3.786 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.098 2.375 -6.756 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.663 4.351 -4.759 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.069 3.888 -5.320 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -8.317 4.666 -7.198 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -7.189 5.828 -6.527 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.547 6.360 -7.820 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.812 5.309 -9.035 1.00 0.00 H new ATOM 450 N THR A 30 -5.235 1.852 -6.190 1.00 0.00 N ATOM 451 CA THR A 30 -4.074 0.932 -6.363 1.00 0.00 C ATOM 452 C THR A 30 -2.741 1.494 -5.827 1.00 0.00 C ATOM 453 O THR A 30 -2.533 2.708 -5.860 1.00 0.00 O ATOM 454 CB THR A 30 -3.886 0.615 -7.859 1.00 0.00 C ATOM 455 OG1 THR A 30 -3.779 1.808 -8.619 1.00 0.00 O ATOM 456 CG2 THR A 30 -5.004 -0.214 -8.465 1.00 0.00 C ATOM 0 H THR A 30 -5.012 2.835 -6.343 1.00 0.00 H new ATOM 0 HA THR A 30 -4.312 0.042 -5.780 1.00 0.00 H new ATOM 0 HB THR A 30 -2.968 0.028 -7.901 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.625 2.301 -8.575 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.794 -0.392 -9.520 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.074 -1.168 -7.943 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.948 0.322 -8.368 1.00 0.00 H new ATOM 464 N PHE A 31 -1.806 0.589 -5.374 1.00 0.00 N ATOM 465 CA PHE A 31 -0.453 1.037 -4.869 1.00 0.00 C ATOM 466 C PHE A 31 0.488 -0.071 -4.309 1.00 0.00 C ATOM 467 O PHE A 31 1.649 0.228 -4.022 1.00 0.00 O ATOM 468 CB PHE A 31 -0.614 2.044 -3.679 1.00 0.00 C ATOM 469 CG PHE A 31 -1.074 1.411 -2.369 1.00 0.00 C ATOM 470 CD1 PHE A 31 -1.820 0.230 -2.337 1.00 0.00 C ATOM 471 CD2 PHE A 31 -0.742 2.000 -1.172 1.00 0.00 C ATOM 472 CE1 PHE A 31 -2.212 -0.329 -1.148 1.00 0.00 C ATOM 473 CE2 PHE A 31 -1.141 1.444 0.018 1.00 0.00 C ATOM 474 CZ PHE A 31 -1.873 0.280 0.029 1.00 0.00 C ATOM 0 H PHE A 31 -1.954 -0.420 -5.347 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.002 1.455 -5.769 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.340 2.543 -3.511 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -1.330 2.814 -3.966 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -2.093 -0.251 -3.265 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -0.161 2.910 -1.168 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -2.785 -1.244 -1.141 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -0.879 1.923 0.950 1.00 0.00 H new ATOM 0 HZ PHE A 31 -2.181 -0.154 0.969 1.00 0.00 H new ATOM 484 N VAL A 32 -0.075 -1.256 -3.994 1.00 0.00 N ATOM 485 CA VAL A 32 0.635 -2.352 -3.241 1.00 0.00 C ATOM 486 C VAL A 32 1.527 -1.763 -2.148 1.00 0.00 C ATOM 487 O VAL A 32 1.129 -1.690 -0.982 1.00 0.00 O ATOM 488 CB VAL A 32 1.452 -3.431 -4.059 1.00 0.00 C ATOM 489 CG1 VAL A 32 2.829 -3.721 -3.454 1.00 0.00 C ATOM 490 CG2 VAL A 32 0.720 -4.754 -4.076 1.00 0.00 C ATOM 0 H VAL A 32 -1.034 -1.496 -4.247 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.202 -2.924 -2.840 1.00 0.00 H new ATOM 0 HB VAL A 32 1.565 -3.008 -5.057 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.342 -4.469 -4.059 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.418 -2.804 -3.434 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.708 -4.097 -2.438 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.299 -5.483 -4.644 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.590 -5.111 -3.054 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.257 -4.624 -4.542 1.00 0.00 H new ATOM 500 N TYR A 33 2.755 -1.403 -2.568 1.00 0.00 N ATOM 501 CA TYR A 33 3.809 -0.879 -1.704 1.00 0.00 C ATOM 502 C TYR A 33 5.163 -0.859 -2.432 1.00 0.00 C ATOM 503 O TYR A 33 5.322 -1.494 -3.480 1.00 0.00 O ATOM 504 CB TYR A 33 3.798 -1.750 -0.444 1.00 0.00 C ATOM 505 CG TYR A 33 4.955 -2.624 -0.130 1.00 0.00 C ATOM 506 CD1 TYR A 33 5.112 -3.817 -0.786 1.00 0.00 C ATOM 507 CD2 TYR A 33 5.809 -2.310 0.886 1.00 0.00 C ATOM 508 CE1 TYR A 33 6.120 -4.682 -0.437 1.00 0.00 C ATOM 509 CE2 TYR A 33 6.805 -3.165 1.256 1.00 0.00 C ATOM 510 CZ TYR A 33 6.965 -4.355 0.594 1.00 0.00 C ATOM 511 OH TYR A 33 7.969 -5.221 0.964 1.00 0.00 O ATOM 0 H TYR A 33 3.040 -1.474 -3.545 1.00 0.00 H new ATOM 0 HA TYR A 33 3.636 0.161 -1.428 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.655 -1.085 0.407 1.00 0.00 H new ATOM 0 HB3 TYR A 33 2.917 -2.389 -0.501 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.436 -4.080 -1.586 1.00 0.00 H new ATOM 0 HD2 TYR A 33 5.695 -1.370 1.405 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.247 -5.613 -0.970 1.00 0.00 H new ATOM 0 HE2 TYR A 33 7.467 -2.905 2.069 1.00 0.00 H new ATOM 0 HH TYR A 33 8.475 -4.836 1.709 1.00 0.00 H new ATOM 521 N GLY A 34 6.122 -0.120 -1.868 1.00 0.00 N ATOM 522 CA GLY A 34 7.442 -0.016 -2.454 1.00 0.00 C ATOM 523 C GLY A 34 8.538 -0.114 -1.416 1.00 0.00 C ATOM 524 O GLY A 34 9.299 0.837 -1.217 1.00 0.00 O ATOM 0 H GLY A 34 6.000 0.412 -1.006 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.573 -0.806 -3.193 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.529 0.933 -2.983 1.00 0.00 H new ATOM 528 N GLY A 35 8.602 -1.271 -0.746 1.00 0.00 N ATOM 529 CA GLY A 35 9.599 -1.502 0.291 1.00 0.00 C ATOM 530 C GLY A 35 9.098 -1.095 1.667 1.00 0.00 C ATOM 531 O GLY A 35 7.992 -0.559 1.783 1.00 0.00 O ATOM 0 H GLY A 35 7.973 -2.058 -0.908 1.00 0.00 H new ATOM 0 HA2 GLY A 35 9.872 -2.557 0.303 1.00 0.00 H new ATOM 0 HA3 GLY A 35 10.504 -0.942 0.055 1.00 0.00 H new ATOM 535 N CYS A 36 9.911 -1.358 2.715 1.00 0.00 N ATOM 536 CA CYS A 36 9.558 -1.035 4.121 1.00 0.00 C ATOM 537 C CYS A 36 8.532 -2.054 4.668 1.00 0.00 C ATOM 538 O CYS A 36 8.311 -3.097 4.044 1.00 0.00 O ATOM 539 CB CYS A 36 9.027 0.417 4.245 1.00 0.00 C ATOM 540 SG CYS A 36 10.287 1.740 4.082 1.00 0.00 S ATOM 0 H CYS A 36 10.826 -1.798 2.614 1.00 0.00 H new ATOM 0 HA CYS A 36 10.463 -1.105 4.725 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.263 0.572 3.483 1.00 0.00 H new ATOM 0 HB3 CYS A 36 8.537 0.524 5.213 1.00 0.00 H new ATOM 545 N ARG A 37 7.906 -1.753 5.827 1.00 0.00 N ATOM 546 CA ARG A 37 6.905 -2.644 6.446 1.00 0.00 C ATOM 547 C ARG A 37 5.548 -2.571 5.731 1.00 0.00 C ATOM 548 O ARG A 37 4.484 -2.641 6.361 1.00 0.00 O ATOM 549 CB ARG A 37 6.767 -2.339 7.958 1.00 0.00 C ATOM 550 CG ARG A 37 6.296 -0.922 8.290 1.00 0.00 C ATOM 551 CD ARG A 37 6.128 -0.712 9.790 1.00 0.00 C ATOM 552 NE ARG A 37 5.014 -1.498 10.344 1.00 0.00 N ATOM 553 CZ ARG A 37 4.648 -1.500 11.633 1.00 0.00 C ATOM 554 NH1 ARG A 37 5.293 -0.761 12.534 1.00 0.00 N ATOM 555 NH2 ARG A 37 3.625 -2.250 12.022 1.00 0.00 N ATOM 0 H ARG A 37 8.079 -0.896 6.353 1.00 0.00 H new ATOM 0 HA ARG A 37 7.261 -3.668 6.336 1.00 0.00 H new ATOM 0 HB2 ARG A 37 6.066 -3.051 8.395 1.00 0.00 H new ATOM 0 HB3 ARG A 37 7.732 -2.507 8.437 1.00 0.00 H new ATOM 0 HG2 ARG A 37 7.015 -0.201 7.901 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.348 -0.729 7.789 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.052 -0.987 10.299 1.00 0.00 H new ATOM 0 HD3 ARG A 37 5.957 0.346 9.989 1.00 0.00 H new ATOM 0 HE ARG A 37 4.482 -2.084 9.700 1.00 0.00 H new ATOM 0 HH11 ARG A 37 6.081 -0.180 12.247 1.00 0.00 H new ATOM 0 HH12 ARG A 37 4.999 -0.776 13.511 1.00 0.00 H new ATOM 0 HH21 ARG A 37 3.123 -2.820 11.341 1.00 0.00 H new ATOM 0 HH22 ARG A 37 3.341 -2.257 13.002 1.00 0.00 H new ATOM 569 N ALA A 38 5.609 -2.422 4.392 1.00 0.00 N ATOM 570 CA ALA A 38 4.426 -2.314 3.514 1.00 0.00 C ATOM 571 C ALA A 38 3.410 -1.266 4.042 1.00 0.00 C ATOM 572 O ALA A 38 2.222 -1.304 3.706 1.00 0.00 O ATOM 573 CB ALA A 38 3.777 -3.689 3.307 1.00 0.00 C ATOM 0 H ALA A 38 6.492 -2.373 3.884 1.00 0.00 H new ATOM 0 HA ALA A 38 4.763 -1.956 2.541 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.908 -3.587 2.657 1.00 0.00 H new ATOM 0 HB2 ALA A 38 4.497 -4.365 2.846 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.465 -4.093 4.270 1.00 0.00 H new ATOM 579 N LYS A 39 3.921 -0.340 4.902 1.00 0.00 N ATOM 580 CA LYS A 39 3.167 0.744 5.564 1.00 0.00 C ATOM 581 C LYS A 39 1.747 0.317 5.986 1.00 0.00 C ATOM 582 O LYS A 39 0.825 1.133 6.003 1.00 0.00 O ATOM 583 CB LYS A 39 3.146 2.000 4.666 1.00 0.00 C ATOM 584 CG LYS A 39 2.821 3.316 5.382 1.00 0.00 C ATOM 585 CD LYS A 39 3.990 3.825 6.220 1.00 0.00 C ATOM 586 CE LYS A 39 3.648 5.130 6.921 1.00 0.00 C ATOM 587 NZ LYS A 39 4.783 5.635 7.741 1.00 0.00 N ATOM 0 H LYS A 39 4.908 -0.335 5.157 1.00 0.00 H new ATOM 0 HA LYS A 39 3.687 0.986 6.491 1.00 0.00 H new ATOM 0 HB2 LYS A 39 4.119 2.098 4.186 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.413 1.847 3.874 1.00 0.00 H new ATOM 0 HG2 LYS A 39 2.550 4.071 4.644 1.00 0.00 H new ATOM 0 HG3 LYS A 39 1.952 3.172 6.024 1.00 0.00 H new ATOM 0 HD2 LYS A 39 4.262 3.073 6.961 1.00 0.00 H new ATOM 0 HD3 LYS A 39 4.860 3.972 5.581 1.00 0.00 H new ATOM 0 HE2 LYS A 39 3.375 5.880 6.179 1.00 0.00 H new ATOM 0 HE3 LYS A 39 2.777 4.982 7.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 4.509 6.526 8.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 5.028 4.931 8.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 5.607 5.801 7.128 1.00 0.00 H new ATOM 601 N SER A 40 1.594 -0.979 6.343 1.00 0.00 N ATOM 602 CA SER A 40 0.300 -1.567 6.790 1.00 0.00 C ATOM 603 C SER A 40 -0.820 -1.475 5.713 1.00 0.00 C ATOM 604 O SER A 40 -1.404 -2.502 5.356 1.00 0.00 O ATOM 605 CB SER A 40 -0.147 -0.935 8.116 1.00 0.00 C ATOM 606 OG SER A 40 -1.305 -1.569 8.635 1.00 0.00 O ATOM 0 H SER A 40 2.362 -1.651 6.331 1.00 0.00 H new ATOM 0 HA SER A 40 0.475 -2.631 6.948 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.662 -1.004 8.843 1.00 0.00 H new ATOM 0 HB3 SER A 40 -0.350 0.125 7.964 1.00 0.00 H new ATOM 0 HG SER A 40 -1.561 -1.143 9.480 1.00 0.00 H new ATOM 612 N ASN A 41 -1.089 -0.252 5.182 1.00 0.00 N ATOM 613 CA ASN A 41 -2.093 -0.012 4.128 1.00 0.00 C ATOM 614 C ASN A 41 -1.754 -0.914 2.944 1.00 0.00 C ATOM 615 O ASN A 41 -0.612 -0.885 2.480 1.00 0.00 O ATOM 616 CB ASN A 41 -2.036 1.483 3.713 1.00 0.00 C ATOM 617 CG ASN A 41 -3.000 1.936 2.599 1.00 0.00 C ATOM 618 OD1 ASN A 41 -3.990 1.131 2.231 1.00 0.00 O flip ATOM 619 ND2 ASN A 41 -2.848 3.036 2.071 1.00 0.00 N flip ATOM 0 H ASN A 41 -0.608 0.596 5.481 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.100 -0.236 4.480 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.232 2.088 4.598 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -1.019 1.707 3.393 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -2.082 3.642 2.366 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -3.488 3.343 1.338 1.00 0.00 H new ATOM 626 N ASN A 42 -2.715 -1.740 2.483 1.00 0.00 N ATOM 627 CA ASN A 42 -2.472 -2.681 1.388 1.00 0.00 C ATOM 628 C ASN A 42 -3.684 -3.594 1.253 1.00 0.00 C ATOM 629 O ASN A 42 -4.039 -4.310 2.197 1.00 0.00 O ATOM 630 CB ASN A 42 -1.173 -3.484 1.671 1.00 0.00 C ATOM 631 CG ASN A 42 -0.865 -4.585 0.664 1.00 0.00 C ATOM 632 OD1 ASN A 42 -1.619 -5.545 0.523 1.00 0.00 O ATOM 633 ND2 ASN A 42 0.254 -4.444 -0.039 1.00 0.00 N ATOM 0 H ASN A 42 -3.664 -1.769 2.856 1.00 0.00 H new ATOM 0 HA ASN A 42 -2.332 -2.151 0.446 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -0.333 -2.790 1.696 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -1.248 -3.930 2.663 1.00 0.00 H new ATOM 0 HD21 ASN A 42 0.516 -5.149 -0.728 1.00 0.00 H new ATOM 0 HD22 ASN A 42 0.851 -3.631 0.110 1.00 0.00 H new ATOM 640 N PHE A 43 -4.317 -3.556 0.081 1.00 0.00 N ATOM 641 CA PHE A 43 -5.489 -4.369 -0.180 1.00 0.00 C ATOM 642 C PHE A 43 -5.378 -5.027 -1.557 1.00 0.00 C ATOM 643 O PHE A 43 -4.430 -4.762 -2.303 1.00 0.00 O ATOM 644 CB PHE A 43 -6.782 -3.547 -0.100 1.00 0.00 C ATOM 645 CG PHE A 43 -6.776 -2.355 0.820 1.00 0.00 C ATOM 646 CD1 PHE A 43 -6.993 -2.500 2.178 1.00 0.00 C ATOM 647 CD2 PHE A 43 -6.589 -1.082 0.308 1.00 0.00 C ATOM 648 CE1 PHE A 43 -7.016 -1.395 3.006 1.00 0.00 C ATOM 649 CE2 PHE A 43 -6.610 0.023 1.133 1.00 0.00 C ATOM 650 CZ PHE A 43 -6.824 -0.134 2.485 1.00 0.00 C ATOM 0 H PHE A 43 -4.031 -2.967 -0.701 1.00 0.00 H new ATOM 0 HA PHE A 43 -5.533 -5.138 0.591 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -7.026 -3.199 -1.104 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -7.588 -4.212 0.211 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -7.146 -3.485 2.594 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -6.425 -0.953 -0.752 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -7.185 -1.520 4.065 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -6.459 1.009 0.720 1.00 0.00 H new ATOM 0 HZ PHE A 43 -6.841 0.729 3.134 1.00 0.00 H new ATOM 660 N LYS A 44 -6.346 -5.895 -1.885 1.00 0.00 N ATOM 661 CA LYS A 44 -6.350 -6.609 -3.177 1.00 0.00 C ATOM 662 C LYS A 44 -7.752 -6.705 -3.808 1.00 0.00 C ATOM 663 O LYS A 44 -7.878 -7.087 -4.975 1.00 0.00 O ATOM 664 CB LYS A 44 -5.764 -8.014 -2.992 1.00 0.00 C ATOM 665 CG LYS A 44 -5.352 -8.716 -4.292 1.00 0.00 C ATOM 666 CD LYS A 44 -4.775 -10.111 -4.046 1.00 0.00 C ATOM 667 CE LYS A 44 -5.863 -11.161 -3.834 1.00 0.00 C ATOM 668 NZ LYS A 44 -5.289 -12.515 -3.596 1.00 0.00 N ATOM 0 H LYS A 44 -7.134 -6.121 -1.279 1.00 0.00 H new ATOM 0 HA LYS A 44 -5.734 -6.029 -3.864 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.893 -7.946 -2.341 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -6.499 -8.634 -2.478 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -6.218 -8.795 -4.949 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -4.613 -8.107 -4.812 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.155 -10.400 -4.895 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.125 -10.083 -3.172 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.483 -10.875 -2.984 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -6.514 -11.191 -4.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -6.060 -13.199 -3.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -4.718 -12.799 -4.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.688 -12.493 -2.747 1.00 0.00 H new ATOM 682 N SER A 45 -8.793 -6.375 -3.032 1.00 0.00 N ATOM 683 CA SER A 45 -10.194 -6.438 -3.496 1.00 0.00 C ATOM 684 C SER A 45 -11.106 -5.600 -2.580 1.00 0.00 C ATOM 685 O SER A 45 -10.625 -4.706 -1.877 1.00 0.00 O ATOM 686 CB SER A 45 -10.684 -7.904 -3.541 1.00 0.00 C ATOM 687 OG SER A 45 -9.930 -8.676 -4.462 1.00 0.00 O ATOM 0 H SER A 45 -8.693 -6.057 -2.068 1.00 0.00 H new ATOM 0 HA SER A 45 -10.239 -6.024 -4.503 1.00 0.00 H new ATOM 0 HB2 SER A 45 -10.608 -8.345 -2.547 1.00 0.00 H new ATOM 0 HB3 SER A 45 -11.737 -7.928 -3.821 1.00 0.00 H new ATOM 0 HG SER A 45 -9.375 -8.082 -5.009 1.00 0.00 H new ATOM 693 N ALA A 46 -12.423 -5.899 -2.592 1.00 0.00 N ATOM 694 CA ALA A 46 -13.405 -5.191 -1.771 1.00 0.00 C ATOM 695 C ALA A 46 -13.325 -5.606 -0.301 1.00 0.00 C ATOM 696 O ALA A 46 -13.406 -4.763 0.595 1.00 0.00 O ATOM 697 CB ALA A 46 -14.810 -5.414 -2.315 1.00 0.00 C ATOM 0 H ALA A 46 -12.825 -6.636 -3.171 1.00 0.00 H new ATOM 0 HA ALA A 46 -13.171 -4.128 -1.821 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -15.530 -4.881 -1.694 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -14.868 -5.041 -3.338 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -15.040 -6.479 -2.304 1.00 0.00 H new ATOM 703 N GLU A 47 -13.143 -6.913 -0.077 1.00 0.00 N ATOM 704 CA GLU A 47 -13.024 -7.493 1.260 1.00 0.00 C ATOM 705 C GLU A 47 -11.747 -7.014 1.967 1.00 0.00 C ATOM 706 O GLU A 47 -11.718 -6.836 3.187 1.00 0.00 O ATOM 707 CB GLU A 47 -13.070 -9.029 1.169 1.00 0.00 C ATOM 708 CG GLU A 47 -12.051 -9.659 0.217 1.00 0.00 C ATOM 709 CD GLU A 47 -12.145 -11.173 0.169 1.00 0.00 C ATOM 710 OE1 GLU A 47 -11.916 -11.819 1.214 1.00 0.00 O ATOM 711 OE2 GLU A 47 -12.448 -11.713 -0.916 1.00 0.00 O ATOM 0 H GLU A 47 -13.074 -7.601 -0.827 1.00 0.00 H new ATOM 0 HA GLU A 47 -13.868 -7.154 1.861 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -12.913 -9.440 2.166 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -14.070 -9.328 0.854 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -12.202 -9.259 -0.786 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -11.046 -9.372 0.527 1.00 0.00 H new ATOM 718 N ASP A 48 -10.719 -6.781 1.151 1.00 0.00 N ATOM 719 CA ASP A 48 -9.417 -6.289 1.584 1.00 0.00 C ATOM 720 C ASP A 48 -9.516 -4.829 2.015 1.00 0.00 C ATOM 721 O ASP A 48 -9.192 -4.448 3.138 1.00 0.00 O ATOM 722 CB ASP A 48 -8.465 -6.385 0.415 1.00 0.00 C ATOM 723 CG ASP A 48 -8.090 -7.812 0.047 1.00 0.00 C ATOM 724 OD1 ASP A 48 -7.487 -8.506 0.892 1.00 0.00 O ATOM 725 OD2 ASP A 48 -8.406 -8.236 -1.083 1.00 0.00 O ATOM 0 H ASP A 48 -10.773 -6.934 0.144 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.066 -6.884 2.427 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -8.918 -5.903 -0.451 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -7.557 -5.830 0.651 1.00 0.00 H new ATOM 730 N CYS A 49 -9.991 -4.037 1.069 1.00 0.00 N ATOM 731 CA CYS A 49 -10.213 -2.604 1.208 1.00 0.00 C ATOM 732 C CYS A 49 -11.121 -2.295 2.412 1.00 0.00 C ATOM 733 O CYS A 49 -10.927 -1.301 3.125 1.00 0.00 O ATOM 734 CB CYS A 49 -10.881 -2.164 -0.085 1.00 0.00 C ATOM 735 SG CYS A 49 -10.581 -0.438 -0.588 1.00 0.00 S ATOM 0 H CYS A 49 -10.243 -4.387 0.145 1.00 0.00 H new ATOM 0 HA CYS A 49 -9.275 -2.076 1.383 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -10.543 -2.820 -0.887 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -11.956 -2.311 0.016 1.00 0.00 H new ATOM 740 N MET A 50 -12.110 -3.181 2.611 1.00 0.00 N ATOM 741 CA MET A 50 -13.088 -3.069 3.693 1.00 0.00 C ATOM 742 C MET A 50 -12.564 -3.563 5.046 1.00 0.00 C ATOM 743 O MET A 50 -12.885 -2.985 6.085 1.00 0.00 O ATOM 744 CB MET A 50 -14.335 -3.845 3.318 1.00 0.00 C ATOM 745 CG MET A 50 -15.336 -3.046 2.492 1.00 0.00 C ATOM 746 SD MET A 50 -16.816 -3.988 2.055 1.00 0.00 S ATOM 747 CE MET A 50 -17.678 -4.073 3.627 1.00 0.00 C ATOM 0 H MET A 50 -12.250 -3.999 2.019 1.00 0.00 H new ATOM 0 HA MET A 50 -13.307 -2.008 3.815 1.00 0.00 H new ATOM 0 HB2 MET A 50 -14.043 -4.733 2.757 1.00 0.00 H new ATOM 0 HB3 MET A 50 -14.824 -4.190 4.229 1.00 0.00 H new ATOM 0 HG2 MET A 50 -15.631 -2.158 3.051 1.00 0.00 H new ATOM 0 HG3 MET A 50 -14.850 -2.701 1.579 1.00 0.00 H new ATOM 0 HE1 MET A 50 -18.669 -4.500 3.476 1.00 0.00 H new ATOM 0 HE2 MET A 50 -17.114 -4.700 4.318 1.00 0.00 H new ATOM 0 HE3 MET A 50 -17.775 -3.070 4.044 1.00 0.00 H new ATOM 757 N ARG A 51 -11.774 -4.643 5.033 1.00 0.00 N ATOM 758 CA ARG A 51 -11.218 -5.228 6.264 1.00 0.00 C ATOM 759 C ARG A 51 -10.322 -4.231 7.025 1.00 0.00 C ATOM 760 O ARG A 51 -10.346 -4.176 8.259 1.00 0.00 O ATOM 761 CB ARG A 51 -10.423 -6.508 5.930 1.00 0.00 C ATOM 762 CG ARG A 51 -9.101 -6.243 5.223 1.00 0.00 C ATOM 763 CD ARG A 51 -8.471 -7.480 4.638 1.00 0.00 C ATOM 764 NE ARG A 51 -7.185 -7.147 4.023 1.00 0.00 N ATOM 765 CZ ARG A 51 -6.302 -8.042 3.556 1.00 0.00 C ATOM 766 NH1 ARG A 51 -6.541 -9.349 3.630 1.00 0.00 N ATOM 767 NH2 ARG A 51 -5.169 -7.620 3.011 1.00 0.00 N ATOM 0 H ARG A 51 -11.503 -5.133 4.181 1.00 0.00 H new ATOM 0 HA ARG A 51 -12.055 -5.478 6.915 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -10.228 -7.054 6.853 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -11.038 -7.153 5.302 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -9.264 -5.517 4.426 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -8.405 -5.790 5.929 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -8.327 -8.228 5.418 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -9.136 -7.919 3.894 1.00 0.00 H new ATOM 0 HE ARG A 51 -6.942 -6.160 3.944 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -7.408 -9.686 4.048 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -5.857 -10.014 3.269 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -4.974 -6.621 2.949 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -4.493 -8.295 2.654 1.00 0.00 H new ATOM 781 N THR A 52 -9.510 -3.485 6.263 1.00 0.00 N ATOM 782 CA THR A 52 -8.572 -2.528 6.827 1.00 0.00 C ATOM 783 C THR A 52 -9.145 -1.097 6.886 1.00 0.00 C ATOM 784 O THR A 52 -8.923 -0.392 7.874 1.00 0.00 O ATOM 785 CB THR A 52 -7.252 -2.548 6.048 1.00 0.00 C ATOM 786 OG1 THR A 52 -6.843 -3.880 5.786 1.00 0.00 O ATOM 787 CG2 THR A 52 -6.090 -1.862 6.760 1.00 0.00 C ATOM 0 H THR A 52 -9.491 -3.534 5.244 1.00 0.00 H new ATOM 0 HA THR A 52 -8.386 -2.836 7.856 1.00 0.00 H new ATOM 0 HB THR A 52 -7.471 -1.996 5.134 1.00 0.00 H new ATOM 0 HG1 THR A 52 -6.000 -3.871 5.287 1.00 0.00 H new ATOM 0 HG21 THR A 52 -5.196 -1.923 6.139 1.00 0.00 H new ATOM 0 HG22 THR A 52 -6.339 -0.816 6.937 1.00 0.00 H new ATOM 0 HG23 THR A 52 -5.904 -2.357 7.713 1.00 0.00 H new ATOM 795 N CYS A 53 -9.847 -0.659 5.821 1.00 0.00 N ATOM 796 CA CYS A 53 -10.395 0.709 5.776 1.00 0.00 C ATOM 797 C CYS A 53 -11.927 0.777 5.702 1.00 0.00 C ATOM 798 O CYS A 53 -12.498 1.871 5.799 1.00 0.00 O ATOM 799 CB CYS A 53 -9.787 1.478 4.603 1.00 0.00 C ATOM 800 SG CYS A 53 -8.164 2.209 4.967 1.00 0.00 S ATOM 0 H CYS A 53 -10.045 -1.223 4.994 1.00 0.00 H new ATOM 0 HA CYS A 53 -10.119 1.169 6.725 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -9.689 0.805 3.751 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -10.474 2.271 4.306 1.00 0.00 H new ATOM 805 N GLY A 54 -12.592 -0.370 5.537 1.00 0.00 N ATOM 806 CA GLY A 54 -14.054 -0.391 5.455 1.00 0.00 C ATOM 807 C GLY A 54 -14.731 -0.391 6.818 1.00 0.00 C ATOM 808 O GLY A 54 -15.666 0.384 7.047 1.00 0.00 O ATOM 0 H GLY A 54 -12.148 -1.285 5.458 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -14.392 0.477 4.889 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -14.368 -1.276 4.901 1.00 0.00 H new