USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 308 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: B 3 LYS NZ :NH3+ -161:sc= 2.35 (180deg=-0.301) USER MOD Set 1.2: B 15 CYS SG : rot 180:sc= 0.893 USER MOD Set 1.3: B 19 THR OG1 : rot 94:sc= 2.25 USER MOD Single : B 1 ARG N :NH3+ 131:sc= 0.0133 (180deg=0) USER MOD Single : B 7 TYR OH : rot 180:sc= 0 USER MOD Single : B 8 THR OG1 : rot -122:sc= 0.373 USER MOD Single : B 10 ASN : amide:sc= 0.207 K(o=0.21,f=-3.3!) USER MOD Single : B 20 SER OG : rot 180:sc= 0 USER MOD Single : B 27 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD Single : B 32 CYS SG : rot 55:sc= 1.13 USER MOD Single : B 35 LYS NZ :NH3+ -167:sc= 1.72 (180deg=0.809) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG B 1 -18.955 7.749 6.094 1.00 0.69 N ATOM 2 CA ARG B 1 -17.508 7.401 6.091 1.00 0.50 C ATOM 3 C ARG B 1 -16.766 8.159 4.987 1.00 0.49 C ATOM 4 O ARG B 1 -17.312 8.382 3.910 1.00 0.64 O ATOM 5 CB ARG B 1 -17.372 5.887 5.883 1.00 0.52 C ATOM 6 CG ARG B 1 -15.938 5.380 5.957 1.00 0.46 C ATOM 7 CD ARG B 1 -15.365 5.514 7.361 1.00 0.52 C ATOM 8 NE ARG B 1 -13.935 5.222 7.403 1.00 0.65 N ATOM 9 CZ ARG B 1 -13.221 5.204 8.509 1.00 0.85 C ATOM 10 NH1 ARG B 1 -13.786 5.437 9.665 1.00 0.93 N ATOM 11 NH2 ARG B 1 -11.941 4.948 8.458 1.00 1.02 N ATOM 0 H1 ARG B 1 -19.522 6.877 6.120 1.00 0.69 H new ATOM 0 H2 ARG B 1 -19.171 8.327 6.931 1.00 0.69 H new ATOM 0 H3 ARG B 1 -19.185 8.286 5.233 1.00 0.69 H new ATOM 0 HA ARG B 1 -17.063 7.688 7.044 1.00 0.50 H new ATOM 0 HB2 ARG B 1 -17.968 5.372 6.636 1.00 0.52 H new ATOM 0 HB3 ARG B 1 -17.790 5.625 4.911 1.00 0.52 H new ATOM 0 HG2 ARG B 1 -15.905 4.335 5.649 1.00 0.46 H new ATOM 0 HG3 ARG B 1 -15.318 5.939 5.256 1.00 0.46 H new ATOM 0 HD2 ARG B 1 -15.538 6.526 7.727 1.00 0.52 H new ATOM 0 HD3 ARG B 1 -15.892 4.837 8.033 1.00 0.52 H new ATOM 0 HE ARG B 1 -13.461 5.020 6.523 1.00 0.65 H new ATOM 0 HH11 ARG B 1 -14.786 5.634 9.714 1.00 0.93 H new ATOM 0 HH12 ARG B 1 -13.227 5.422 10.518 1.00 0.93 H new ATOM 0 HH21 ARG B 1 -11.494 4.762 7.561 1.00 1.02 H new ATOM 0 HH22 ARG B 1 -11.389 4.934 9.316 1.00 1.02 H new ATOM 27 N ARG B 2 -15.525 8.557 5.260 1.00 0.38 N ATOM 28 CA ARG B 2 -14.723 9.289 4.279 1.00 0.37 C ATOM 29 C ARG B 2 -13.251 8.866 4.342 1.00 0.34 C ATOM 30 O ARG B 2 -12.706 8.644 5.423 1.00 0.38 O ATOM 31 CB ARG B 2 -14.842 10.802 4.511 1.00 0.44 C ATOM 32 CG ARG B 2 -14.106 11.641 3.473 1.00 0.49 C ATOM 33 CD ARG B 2 -14.234 13.130 3.757 1.00 0.63 C ATOM 34 NE ARG B 2 -13.532 13.941 2.763 1.00 0.68 N ATOM 35 CZ ARG B 2 -13.497 15.257 2.777 1.00 0.81 C ATOM 36 NH1 ARG B 2 -14.100 15.926 3.724 1.00 0.94 N ATOM 37 NH2 ARG B 2 -12.850 15.904 1.846 1.00 0.85 N ATOM 0 H ARG B 2 -15.054 8.386 6.148 1.00 0.38 H new ATOM 0 HA ARG B 2 -15.108 9.049 3.288 1.00 0.37 H new ATOM 0 HB2 ARG B 2 -15.896 11.079 4.508 1.00 0.44 H new ATOM 0 HB3 ARG B 2 -14.452 11.041 5.501 1.00 0.44 H new ATOM 0 HG2 ARG B 2 -13.052 11.362 3.461 1.00 0.49 H new ATOM 0 HG3 ARG B 2 -14.504 11.424 2.482 1.00 0.49 H new ATOM 0 HD2 ARG B 2 -15.288 13.407 3.771 1.00 0.63 H new ATOM 0 HD3 ARG B 2 -13.834 13.345 4.748 1.00 0.63 H new ATOM 0 HE ARG B 2 -13.039 13.457 2.012 1.00 0.68 H new ATOM 0 HH11 ARG B 2 -14.602 15.429 4.459 1.00 0.94 H new ATOM 0 HH12 ARG B 2 -14.068 16.945 3.728 1.00 0.94 H new ATOM 0 HH21 ARG B 2 -12.371 15.390 1.107 1.00 0.85 H new ATOM 0 HH22 ARG B 2 -12.824 16.924 1.858 1.00 0.85 H new ATOM 51 N LYS B 3 -12.619 8.757 3.175 1.00 0.32 N ATOM 52 CA LYS B 3 -11.210 8.366 3.087 1.00 0.31 C ATOM 53 C LYS B 3 -10.293 9.458 3.648 1.00 0.33 C ATOM 54 O LYS B 3 -10.465 10.640 3.341 1.00 0.37 O ATOM 55 CB LYS B 3 -10.836 8.086 1.628 1.00 0.30 C ATOM 56 CG LYS B 3 -11.591 6.920 1.007 1.00 0.38 C ATOM 57 CD LYS B 3 -11.145 5.585 1.587 1.00 0.43 C ATOM 58 CE LYS B 3 -9.702 5.267 1.219 1.00 0.41 C ATOM 59 NZ LYS B 3 -9.509 5.174 -0.254 1.00 0.39 N ATOM 0 H LYS B 3 -13.061 8.934 2.273 1.00 0.32 H new ATOM 0 HA LYS B 3 -11.075 7.463 3.683 1.00 0.31 H new ATOM 0 HB2 LYS B 3 -11.024 8.983 1.037 1.00 0.30 H new ATOM 0 HB3 LYS B 3 -9.766 7.885 1.570 1.00 0.30 H new ATOM 0 HG2 LYS B 3 -12.660 7.050 1.173 1.00 0.38 H new ATOM 0 HG3 LYS B 3 -11.434 6.918 -0.072 1.00 0.38 H new ATOM 0 HD2 LYS B 3 -11.248 5.607 2.672 1.00 0.43 H new ATOM 0 HD3 LYS B 3 -11.797 4.792 1.221 1.00 0.43 H new ATOM 0 HE2 LYS B 3 -9.047 6.039 1.622 1.00 0.41 H new ATOM 0 HE3 LYS B 3 -9.409 4.325 1.683 1.00 0.41 H new ATOM 0 HZ1 LYS B 3 -8.631 4.655 -0.457 1.00 0.39 H new ATOM 0 HZ2 LYS B 3 -10.314 4.672 -0.679 1.00 0.39 H new ATOM 0 HZ3 LYS B 3 -9.446 6.131 -0.657 1.00 0.39 H new ATOM 73 N PRO B 4 -9.295 9.077 4.474 1.00 0.38 N ATOM 74 CA PRO B 4 -8.345 10.036 5.075 1.00 0.45 C ATOM 75 C PRO B 4 -7.337 10.605 4.069 1.00 0.41 C ATOM 76 O PRO B 4 -6.223 10.984 4.429 1.00 0.47 O ATOM 77 CB PRO B 4 -7.630 9.196 6.134 1.00 0.55 C ATOM 78 CG PRO B 4 -7.703 7.799 5.622 1.00 0.52 C ATOM 79 CD PRO B 4 -9.013 7.690 4.889 1.00 0.44 C ATOM 0 HA PRO B 4 -8.857 10.914 5.468 1.00 0.45 H new ATOM 0 HB2 PRO B 4 -6.596 9.517 6.262 1.00 0.55 H new ATOM 0 HB3 PRO B 4 -8.115 9.287 7.106 1.00 0.55 H new ATOM 0 HG2 PRO B 4 -6.866 7.583 4.958 1.00 0.52 H new ATOM 0 HG3 PRO B 4 -7.654 7.081 6.441 1.00 0.52 H new ATOM 0 HD2 PRO B 4 -8.938 7.022 4.031 1.00 0.44 H new ATOM 0 HD3 PRO B 4 -9.800 7.296 5.532 1.00 0.44 H new ATOM 87 N LEU B 5 -7.763 10.679 2.817 1.00 0.34 N ATOM 88 CA LEU B 5 -6.956 11.213 1.719 1.00 0.33 C ATOM 89 C LEU B 5 -7.859 11.645 0.566 1.00 0.37 C ATOM 90 O LEU B 5 -7.459 11.646 -0.595 1.00 0.40 O ATOM 91 CB LEU B 5 -5.948 10.175 1.222 1.00 0.29 C ATOM 92 CG LEU B 5 -4.651 10.095 2.022 1.00 0.34 C ATOM 93 CD1 LEU B 5 -3.754 9.013 1.460 1.00 0.38 C ATOM 94 CD2 LEU B 5 -3.933 11.437 2.013 1.00 0.43 C ATOM 0 H LEU B 5 -8.690 10.367 2.527 1.00 0.34 H new ATOM 0 HA LEU B 5 -6.406 12.077 2.094 1.00 0.33 H new ATOM 0 HB2 LEU B 5 -6.424 9.195 1.233 1.00 0.29 H new ATOM 0 HB3 LEU B 5 -5.703 10.398 0.184 1.00 0.29 H new ATOM 0 HG LEU B 5 -4.896 9.844 3.054 1.00 0.34 H new ATOM 0 HD11 LEU B 5 -2.832 8.967 2.040 1.00 0.38 H new ATOM 0 HD12 LEU B 5 -4.265 8.052 1.514 1.00 0.38 H new ATOM 0 HD13 LEU B 5 -3.517 9.240 0.420 1.00 0.38 H new ATOM 0 HD21 LEU B 5 -3.011 11.360 2.589 1.00 0.43 H new ATOM 0 HD22 LEU B 5 -3.698 11.717 0.986 1.00 0.43 H new ATOM 0 HD23 LEU B 5 -4.576 12.197 2.458 1.00 0.43 H new ATOM 106 N PHE B 6 -9.089 12.014 0.907 1.00 0.41 N ATOM 107 CA PHE B 6 -10.068 12.453 -0.083 1.00 0.47 C ATOM 108 C PHE B 6 -10.268 13.971 -0.003 1.00 0.55 C ATOM 109 O PHE B 6 -11.387 14.463 0.161 1.00 0.65 O ATOM 110 CB PHE B 6 -11.396 11.716 0.138 1.00 0.51 C ATOM 111 CG PHE B 6 -12.404 11.920 -0.960 1.00 0.59 C ATOM 112 CD1 PHE B 6 -12.031 11.825 -2.291 1.00 0.62 C ATOM 113 CD2 PHE B 6 -13.726 12.205 -0.656 1.00 0.70 C ATOM 114 CE1 PHE B 6 -12.957 12.012 -3.299 1.00 0.73 C ATOM 115 CE2 PHE B 6 -14.656 12.392 -1.660 1.00 0.80 C ATOM 116 CZ PHE B 6 -14.271 12.296 -2.983 1.00 0.80 C ATOM 0 H PHE B 6 -9.434 12.018 1.867 1.00 0.41 H new ATOM 0 HA PHE B 6 -9.697 12.214 -1.080 1.00 0.47 H new ATOM 0 HB2 PHE B 6 -11.195 10.649 0.238 1.00 0.51 H new ATOM 0 HB3 PHE B 6 -11.830 12.048 1.081 1.00 0.51 H new ATOM 0 HD1 PHE B 6 -11.005 11.602 -2.543 1.00 0.62 H new ATOM 0 HD2 PHE B 6 -14.032 12.282 0.377 1.00 0.70 H new ATOM 0 HE1 PHE B 6 -12.654 11.936 -4.333 1.00 0.73 H new ATOM 0 HE2 PHE B 6 -15.683 12.613 -1.411 1.00 0.80 H new ATOM 0 HZ PHE B 6 -14.997 12.443 -3.769 1.00 0.80 H new ATOM 126 N TYR B 7 -9.168 14.710 -0.095 1.00 0.55 N ATOM 127 CA TYR B 7 -9.210 16.165 -0.017 1.00 0.64 C ATOM 128 C TYR B 7 -9.642 16.789 -1.343 1.00 0.66 C ATOM 129 O TYR B 7 -10.461 17.703 -1.369 1.00 0.76 O ATOM 130 CB TYR B 7 -7.842 16.715 0.391 1.00 0.67 C ATOM 131 CG TYR B 7 -7.442 16.391 1.814 1.00 0.73 C ATOM 132 CD1 TYR B 7 -7.298 15.076 2.238 1.00 0.68 C ATOM 133 CD2 TYR B 7 -7.214 17.405 2.734 1.00 0.94 C ATOM 134 CE1 TYR B 7 -6.939 14.780 3.539 1.00 0.78 C ATOM 135 CE2 TYR B 7 -6.853 17.118 4.037 1.00 1.03 C ATOM 136 CZ TYR B 7 -6.717 15.804 4.434 1.00 0.93 C ATOM 137 OH TYR B 7 -6.362 15.514 5.731 1.00 1.07 O ATOM 0 H TYR B 7 -8.233 14.323 -0.224 1.00 0.55 H new ATOM 0 HA TYR B 7 -9.949 16.431 0.739 1.00 0.64 H new ATOM 0 HB2 TYR B 7 -7.086 16.317 -0.286 1.00 0.67 H new ATOM 0 HB3 TYR B 7 -7.846 17.798 0.264 1.00 0.67 H new ATOM 0 HD1 TYR B 7 -7.470 14.271 1.539 1.00 0.68 H new ATOM 0 HD2 TYR B 7 -7.320 18.435 2.427 1.00 0.94 H new ATOM 0 HE1 TYR B 7 -6.833 13.752 3.853 1.00 0.78 H new ATOM 0 HE2 TYR B 7 -6.678 17.918 4.741 1.00 1.03 H new ATOM 0 HH TYR B 7 -6.242 16.348 6.231 1.00 1.07 H new ATOM 147 N THR B 8 -9.080 16.292 -2.439 1.00 0.59 N ATOM 148 CA THR B 8 -9.404 16.810 -3.768 1.00 0.64 C ATOM 149 C THR B 8 -8.840 15.898 -4.869 1.00 0.59 C ATOM 150 O THR B 8 -8.519 14.738 -4.610 1.00 0.55 O ATOM 151 CB THR B 8 -8.868 18.257 -3.938 1.00 0.69 C ATOM 152 OG1 THR B 8 -9.229 18.794 -5.221 1.00 0.76 O ATOM 153 CG2 THR B 8 -7.354 18.307 -3.763 1.00 0.65 C ATOM 0 H THR B 8 -8.399 15.533 -2.436 1.00 0.59 H new ATOM 0 HA THR B 8 -10.490 16.828 -3.864 1.00 0.64 H new ATOM 0 HB THR B 8 -9.328 18.868 -3.161 1.00 0.69 H new ATOM 0 HG1 THR B 8 -8.418 19.054 -5.706 1.00 0.76 H new ATOM 0 HG21 THR B 8 -7.007 19.333 -3.888 1.00 0.65 H new ATOM 0 HG22 THR B 8 -7.091 17.954 -2.766 1.00 0.65 H new ATOM 0 HG23 THR B 8 -6.880 17.670 -4.510 1.00 0.65 H new ATOM 161 N ILE B 9 -8.722 16.424 -6.086 1.00 0.65 N ATOM 162 CA ILE B 9 -8.205 15.661 -7.227 1.00 0.65 C ATOM 163 C ILE B 9 -6.753 15.218 -7.011 1.00 0.57 C ATOM 164 O ILE B 9 -6.408 14.064 -7.248 1.00 0.55 O ATOM 165 CB ILE B 9 -8.297 16.484 -8.533 1.00 0.76 C ATOM 166 CG1 ILE B 9 -9.743 16.934 -8.783 1.00 0.88 C ATOM 167 CG2 ILE B 9 -7.777 15.679 -9.717 1.00 0.80 C ATOM 168 CD1 ILE B 9 -10.730 15.791 -8.909 1.00 0.95 C ATOM 0 H ILE B 9 -8.979 17.385 -6.312 1.00 0.65 H new ATOM 0 HA ILE B 9 -8.829 14.771 -7.314 1.00 0.65 H new ATOM 0 HB ILE B 9 -7.672 17.370 -8.423 1.00 0.76 H new ATOM 0 HG12 ILE B 9 -10.057 17.584 -7.966 1.00 0.88 H new ATOM 0 HG13 ILE B 9 -9.775 17.530 -9.695 1.00 0.88 H new ATOM 0 HG21 ILE B 9 -7.851 16.278 -10.625 1.00 0.80 H new ATOM 0 HG22 ILE B 9 -6.735 15.410 -9.544 1.00 0.80 H new ATOM 0 HG23 ILE B 9 -8.372 14.773 -9.830 1.00 0.80 H new ATOM 0 HD11 ILE B 9 -11.729 16.190 -9.084 1.00 0.95 H new ATOM 0 HD12 ILE B 9 -10.443 15.153 -9.744 1.00 0.95 H new ATOM 0 HD13 ILE B 9 -10.729 15.207 -7.989 1.00 0.95 H new ATOM 180 N ASN B 10 -5.906 16.142 -6.565 1.00 0.56 N ATOM 181 CA ASN B 10 -4.490 15.847 -6.325 1.00 0.52 C ATOM 182 C ASN B 10 -4.309 14.719 -5.296 1.00 0.46 C ATOM 183 O ASN B 10 -3.430 13.870 -5.436 1.00 0.46 O ATOM 184 CB ASN B 10 -3.766 17.106 -5.841 1.00 0.58 C ATOM 185 CG ASN B 10 -3.976 18.294 -6.763 1.00 0.70 C ATOM 186 OD1 ASN B 10 -5.094 18.770 -6.938 1.00 0.78 O ATOM 187 ND2 ASN B 10 -2.903 18.785 -7.358 1.00 0.79 N ATOM 0 H ASN B 10 -6.174 17.105 -6.361 1.00 0.56 H new ATOM 0 HA ASN B 10 -4.059 15.514 -7.269 1.00 0.52 H new ATOM 0 HB2 ASN B 10 -4.118 17.361 -4.841 1.00 0.58 H new ATOM 0 HB3 ASN B 10 -2.699 16.898 -5.760 1.00 0.58 H new ATOM 0 HD21 ASN B 10 -2.989 19.585 -7.986 1.00 0.79 H new ATOM 0 HD22 ASN B 10 -1.989 18.364 -7.190 1.00 0.79 H new ATOM 194 N LEU B 11 -5.146 14.728 -4.263 1.00 0.44 N ATOM 195 CA LEU B 11 -5.086 13.719 -3.199 1.00 0.41 C ATOM 196 C LEU B 11 -5.638 12.356 -3.640 1.00 0.38 C ATOM 197 O LEU B 11 -5.414 11.347 -2.971 1.00 0.35 O ATOM 198 CB LEU B 11 -5.833 14.207 -1.952 1.00 0.47 C ATOM 199 CG LEU B 11 -5.041 15.142 -1.026 1.00 0.54 C ATOM 200 CD1 LEU B 11 -3.751 14.475 -0.572 1.00 0.62 C ATOM 201 CD2 LEU B 11 -4.745 16.470 -1.708 1.00 0.59 C ATOM 0 H LEU B 11 -5.879 15.425 -4.136 1.00 0.44 H new ATOM 0 HA LEU B 11 -4.031 13.579 -2.963 1.00 0.41 H new ATOM 0 HB2 LEU B 11 -6.738 14.723 -2.272 1.00 0.47 H new ATOM 0 HB3 LEU B 11 -6.149 13.337 -1.376 1.00 0.47 H new ATOM 0 HG LEU B 11 -5.655 15.346 -0.149 1.00 0.54 H new ATOM 0 HD11 LEU B 11 -3.203 15.152 0.083 1.00 0.62 H new ATOM 0 HD12 LEU B 11 -3.986 13.558 -0.032 1.00 0.62 H new ATOM 0 HD13 LEU B 11 -3.139 14.237 -1.442 1.00 0.62 H new ATOM 0 HD21 LEU B 11 -4.183 17.111 -1.028 1.00 0.59 H new ATOM 0 HD22 LEU B 11 -4.157 16.293 -2.609 1.00 0.59 H new ATOM 0 HD23 LEU B 11 -5.682 16.958 -1.976 1.00 0.59 H new ATOM 213 N ILE B 12 -6.348 12.323 -4.764 1.00 0.41 N ATOM 214 CA ILE B 12 -6.910 11.094 -5.284 1.00 0.42 C ATOM 215 C ILE B 12 -5.822 10.054 -5.587 1.00 0.39 C ATOM 216 O ILE B 12 -6.006 8.863 -5.328 1.00 0.39 O ATOM 217 CB ILE B 12 -7.735 11.405 -6.551 1.00 0.50 C ATOM 218 CG1 ILE B 12 -9.101 11.986 -6.172 1.00 0.60 C ATOM 219 CG2 ILE B 12 -7.892 10.181 -7.418 1.00 0.58 C ATOM 220 CD1 ILE B 12 -9.936 11.069 -5.302 1.00 0.70 C ATOM 0 H ILE B 12 -6.546 13.146 -5.333 1.00 0.41 H new ATOM 0 HA ILE B 12 -7.560 10.663 -4.522 1.00 0.42 H new ATOM 0 HB ILE B 12 -7.192 12.151 -7.132 1.00 0.50 H new ATOM 0 HG12 ILE B 12 -8.951 12.930 -5.649 1.00 0.60 H new ATOM 0 HG13 ILE B 12 -9.655 12.211 -7.083 1.00 0.60 H new ATOM 0 HG21 ILE B 12 -8.478 10.434 -8.302 1.00 0.58 H new ATOM 0 HG22 ILE B 12 -6.909 9.824 -7.724 1.00 0.58 H new ATOM 0 HG23 ILE B 12 -8.403 9.400 -6.855 1.00 0.58 H new ATOM 0 HD11 ILE B 12 -10.888 11.549 -5.076 1.00 0.70 H new ATOM 0 HD12 ILE B 12 -10.118 10.133 -5.830 1.00 0.70 H new ATOM 0 HD13 ILE B 12 -9.403 10.864 -4.373 1.00 0.70 H new ATOM 232 N ILE B 13 -4.689 10.512 -6.125 1.00 0.40 N ATOM 233 CA ILE B 13 -3.573 9.620 -6.456 1.00 0.40 C ATOM 234 C ILE B 13 -3.079 8.845 -5.217 1.00 0.34 C ATOM 235 O ILE B 13 -3.171 7.620 -5.185 1.00 0.34 O ATOM 236 CB ILE B 13 -2.391 10.376 -7.124 1.00 0.43 C ATOM 237 CG1 ILE B 13 -2.790 10.929 -8.500 1.00 0.50 C ATOM 238 CG2 ILE B 13 -1.177 9.466 -7.262 1.00 0.44 C ATOM 239 CD1 ILE B 13 -3.640 12.182 -8.449 1.00 0.54 C ATOM 0 H ILE B 13 -4.519 11.494 -6.341 1.00 0.40 H new ATOM 0 HA ILE B 13 -3.960 8.903 -7.181 1.00 0.40 H new ATOM 0 HB ILE B 13 -2.132 11.215 -6.478 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -1.885 11.142 -9.069 1.00 0.50 H new ATOM 0 HG13 ILE B 13 -3.334 10.157 -9.044 1.00 0.50 H new ATOM 0 HG21 ILE B 13 -0.362 10.016 -7.732 1.00 0.44 H new ATOM 0 HG22 ILE B 13 -0.864 9.125 -6.275 1.00 0.44 H new ATOM 0 HG23 ILE B 13 -1.436 8.605 -7.878 1.00 0.44 H new ATOM 0 HD11 ILE B 13 -3.876 12.503 -9.464 1.00 0.54 H new ATOM 0 HD12 ILE B 13 -4.564 11.973 -7.911 1.00 0.54 H new ATOM 0 HD13 ILE B 13 -3.092 12.973 -7.936 1.00 0.54 H new ATOM 251 N PRO B 14 -2.565 9.525 -4.162 1.00 0.30 N ATOM 252 CA PRO B 14 -2.100 8.834 -2.953 1.00 0.27 C ATOM 253 C PRO B 14 -3.197 7.959 -2.340 1.00 0.25 C ATOM 254 O PRO B 14 -2.929 6.854 -1.868 1.00 0.26 O ATOM 255 CB PRO B 14 -1.711 9.968 -1.993 1.00 0.29 C ATOM 256 CG PRO B 14 -2.313 11.206 -2.568 1.00 0.32 C ATOM 257 CD PRO B 14 -2.400 10.984 -4.050 1.00 0.33 C ATOM 0 HA PRO B 14 -1.273 8.158 -3.167 1.00 0.27 H new ATOM 0 HB2 PRO B 14 -2.090 9.778 -0.989 1.00 0.29 H new ATOM 0 HB3 PRO B 14 -0.628 10.060 -1.913 1.00 0.29 H new ATOM 0 HG2 PRO B 14 -3.300 11.391 -2.144 1.00 0.32 H new ATOM 0 HG3 PRO B 14 -1.700 12.078 -2.341 1.00 0.32 H new ATOM 0 HD2 PRO B 14 -3.242 11.519 -4.489 1.00 0.33 H new ATOM 0 HD3 PRO B 14 -1.502 11.328 -4.562 1.00 0.33 H new ATOM 265 N CYS B 15 -4.438 8.453 -2.376 1.00 0.26 N ATOM 266 CA CYS B 15 -5.585 7.714 -1.845 1.00 0.26 C ATOM 267 C CYS B 15 -5.783 6.382 -2.575 1.00 0.29 C ATOM 268 O CYS B 15 -5.839 5.324 -1.944 1.00 0.30 O ATOM 269 CB CYS B 15 -6.858 8.558 -1.954 1.00 0.30 C ATOM 270 SG CYS B 15 -8.356 7.723 -1.378 1.00 0.36 S ATOM 0 H CYS B 15 -4.673 9.364 -2.769 1.00 0.26 H new ATOM 0 HA CYS B 15 -5.381 7.499 -0.796 1.00 0.26 H new ATOM 0 HB2 CYS B 15 -6.723 9.474 -1.379 1.00 0.30 H new ATOM 0 HB3 CYS B 15 -6.997 8.852 -2.994 1.00 0.30 H new ATOM 0 HG CYS B 15 -9.375 8.520 -1.510 1.00 0.36 H new ATOM 276 N VAL B 16 -5.879 6.426 -3.906 1.00 0.32 N ATOM 277 CA VAL B 16 -6.059 5.200 -4.682 1.00 0.38 C ATOM 278 C VAL B 16 -4.837 4.281 -4.533 1.00 0.38 C ATOM 279 O VAL B 16 -4.982 3.063 -4.431 1.00 0.42 O ATOM 280 CB VAL B 16 -6.366 5.477 -6.178 1.00 0.44 C ATOM 281 CG1 VAL B 16 -5.190 6.120 -6.887 1.00 0.45 C ATOM 282 CG2 VAL B 16 -6.784 4.197 -6.886 1.00 0.52 C ATOM 0 H VAL B 16 -5.836 7.282 -4.460 1.00 0.32 H new ATOM 0 HA VAL B 16 -6.933 4.692 -4.274 1.00 0.38 H new ATOM 0 HB VAL B 16 -7.195 6.184 -6.215 1.00 0.44 H new ATOM 0 HG11 VAL B 16 -5.447 6.297 -7.931 1.00 0.45 H new ATOM 0 HG12 VAL B 16 -4.950 7.069 -6.407 1.00 0.45 H new ATOM 0 HG13 VAL B 16 -4.326 5.457 -6.833 1.00 0.45 H new ATOM 0 HG21 VAL B 16 -6.995 4.413 -7.933 1.00 0.52 H new ATOM 0 HG22 VAL B 16 -5.978 3.466 -6.821 1.00 0.52 H new ATOM 0 HG23 VAL B 16 -7.679 3.794 -6.411 1.00 0.52 H new ATOM 292 N LEU B 17 -3.639 4.870 -4.485 1.00 0.34 N ATOM 293 CA LEU B 17 -2.410 4.100 -4.312 1.00 0.35 C ATOM 294 C LEU B 17 -2.413 3.344 -2.979 1.00 0.34 C ATOM 295 O LEU B 17 -2.221 2.127 -2.955 1.00 0.39 O ATOM 296 CB LEU B 17 -1.187 5.017 -4.389 1.00 0.34 C ATOM 297 CG LEU B 17 -0.541 5.146 -5.773 1.00 0.39 C ATOM 298 CD1 LEU B 17 -1.576 5.487 -6.834 1.00 0.43 C ATOM 299 CD2 LEU B 17 0.551 6.200 -5.740 1.00 0.42 C ATOM 0 H LEU B 17 -3.497 5.877 -4.564 1.00 0.34 H new ATOM 0 HA LEU B 17 -2.359 3.370 -5.120 1.00 0.35 H new ATOM 0 HB2 LEU B 17 -1.479 6.011 -4.050 1.00 0.34 H new ATOM 0 HB3 LEU B 17 -0.436 4.650 -3.690 1.00 0.34 H new ATOM 0 HG LEU B 17 -0.100 4.184 -6.035 1.00 0.39 H new ATOM 0 HD11 LEU B 17 -1.088 5.572 -7.805 1.00 0.43 H new ATOM 0 HD12 LEU B 17 -2.329 4.700 -6.874 1.00 0.43 H new ATOM 0 HD13 LEU B 17 -2.054 6.434 -6.584 1.00 0.43 H new ATOM 0 HD21 LEU B 17 1.005 6.285 -6.727 1.00 0.42 H new ATOM 0 HD22 LEU B 17 0.121 7.160 -5.454 1.00 0.42 H new ATOM 0 HD23 LEU B 17 1.312 5.913 -5.015 1.00 0.42 H new ATOM 311 N ILE B 18 -2.652 4.054 -1.871 1.00 0.31 N ATOM 312 CA ILE B 18 -2.688 3.405 -0.562 1.00 0.33 C ATOM 313 C ILE B 18 -3.835 2.394 -0.487 1.00 0.36 C ATOM 314 O ILE B 18 -3.699 1.343 0.136 1.00 0.41 O ATOM 315 CB ILE B 18 -2.746 4.414 0.618 1.00 0.33 C ATOM 316 CG1 ILE B 18 -4.023 5.255 0.601 1.00 0.31 C ATOM 317 CG2 ILE B 18 -1.521 5.315 0.602 1.00 0.34 C ATOM 318 CD1 ILE B 18 -5.163 4.630 1.370 1.00 0.36 C ATOM 0 H ILE B 18 -2.820 5.060 -1.856 1.00 0.31 H new ATOM 0 HA ILE B 18 -1.745 2.869 -0.454 1.00 0.33 H new ATOM 0 HB ILE B 18 -2.755 3.832 1.540 1.00 0.33 H new ATOM 0 HG12 ILE B 18 -3.808 6.238 1.020 1.00 0.31 H new ATOM 0 HG13 ILE B 18 -4.333 5.410 -0.432 1.00 0.31 H new ATOM 0 HG21 ILE B 18 -1.575 6.017 1.434 1.00 0.34 H new ATOM 0 HG22 ILE B 18 -0.621 4.707 0.697 1.00 0.34 H new ATOM 0 HG23 ILE B 18 -1.488 5.867 -0.337 1.00 0.34 H new ATOM 0 HD11 ILE B 18 -6.037 5.279 1.317 1.00 0.36 H new ATOM 0 HD12 ILE B 18 -5.405 3.659 0.937 1.00 0.36 H new ATOM 0 HD13 ILE B 18 -4.871 4.500 2.412 1.00 0.36 H new ATOM 330 N THR B 19 -4.952 2.697 -1.156 1.00 0.36 N ATOM 331 CA THR B 19 -6.094 1.780 -1.180 1.00 0.41 C ATOM 332 C THR B 19 -5.728 0.498 -1.927 1.00 0.44 C ATOM 333 O THR B 19 -5.960 -0.605 -1.436 1.00 0.49 O ATOM 334 CB THR B 19 -7.332 2.414 -1.851 1.00 0.45 C ATOM 335 OG1 THR B 19 -7.638 3.666 -1.229 1.00 0.43 O ATOM 336 CG2 THR B 19 -8.541 1.493 -1.753 1.00 0.55 C ATOM 0 H THR B 19 -5.089 3.560 -1.682 1.00 0.36 H new ATOM 0 HA THR B 19 -6.343 1.554 -0.143 1.00 0.41 H new ATOM 0 HB THR B 19 -7.100 2.572 -2.904 1.00 0.45 H new ATOM 0 HG1 THR B 19 -7.208 4.392 -1.727 1.00 0.43 H new ATOM 0 HG21 THR B 19 -9.398 1.965 -2.234 1.00 0.55 H new ATOM 0 HG22 THR B 19 -8.320 0.549 -2.251 1.00 0.55 H new ATOM 0 HG23 THR B 19 -8.771 1.305 -0.704 1.00 0.55 H new ATOM 344 N SER B 20 -5.128 0.660 -3.110 1.00 0.44 N ATOM 345 CA SER B 20 -4.700 -0.479 -3.927 1.00 0.49 C ATOM 346 C SER B 20 -3.704 -1.346 -3.157 1.00 0.50 C ATOM 347 O SER B 20 -3.859 -2.566 -3.079 1.00 0.54 O ATOM 348 CB SER B 20 -4.063 0.008 -5.234 1.00 0.51 C ATOM 349 OG SER B 20 -3.644 -1.080 -6.042 1.00 0.60 O ATOM 0 H SER B 20 -4.928 1.571 -3.524 1.00 0.44 H new ATOM 0 HA SER B 20 -5.579 -1.078 -4.164 1.00 0.49 H new ATOM 0 HB2 SER B 20 -4.779 0.618 -5.785 1.00 0.51 H new ATOM 0 HB3 SER B 20 -3.209 0.646 -5.009 1.00 0.51 H new ATOM 0 HG SER B 20 -3.243 -0.738 -6.869 1.00 0.60 H new ATOM 355 N LEU B 21 -2.696 -0.703 -2.565 1.00 0.46 N ATOM 356 CA LEU B 21 -1.690 -1.412 -1.777 1.00 0.48 C ATOM 357 C LEU B 21 -2.333 -2.132 -0.590 1.00 0.51 C ATOM 358 O LEU B 21 -2.041 -3.306 -0.334 1.00 0.56 O ATOM 359 CB LEU B 21 -0.611 -0.443 -1.286 1.00 0.46 C ATOM 360 CG LEU B 21 0.585 -0.249 -2.228 1.00 0.49 C ATOM 361 CD1 LEU B 21 0.131 0.171 -3.619 1.00 0.49 C ATOM 362 CD2 LEU B 21 1.543 0.779 -1.650 1.00 0.51 C ATOM 0 H LEU B 21 -2.556 0.306 -2.617 1.00 0.46 H new ATOM 0 HA LEU B 21 -1.224 -2.159 -2.420 1.00 0.48 H new ATOM 0 HB2 LEU B 21 -1.073 0.528 -1.110 1.00 0.46 H new ATOM 0 HB3 LEU B 21 -0.240 -0.798 -0.325 1.00 0.46 H new ATOM 0 HG LEU B 21 1.102 -1.204 -2.321 1.00 0.49 H new ATOM 0 HD11 LEU B 21 1.001 0.300 -4.262 1.00 0.49 H new ATOM 0 HD12 LEU B 21 -0.518 -0.598 -4.037 1.00 0.49 H new ATOM 0 HD13 LEU B 21 -0.416 1.112 -3.555 1.00 0.49 H new ATOM 0 HD21 LEU B 21 2.388 0.909 -2.326 1.00 0.51 H new ATOM 0 HD22 LEU B 21 1.026 1.731 -1.528 1.00 0.51 H new ATOM 0 HD23 LEU B 21 1.904 0.436 -0.680 1.00 0.51 H new ATOM 374 N ALA B 22 -3.226 -1.436 0.125 1.00 0.50 N ATOM 375 CA ALA B 22 -3.907 -2.042 1.265 1.00 0.54 C ATOM 376 C ALA B 22 -4.670 -3.284 0.834 1.00 0.58 C ATOM 377 O ALA B 22 -4.427 -4.355 1.354 1.00 0.62 O ATOM 378 CB ALA B 22 -4.849 -1.064 1.945 1.00 0.55 C ATOM 0 H ALA B 22 -3.488 -0.469 -0.065 1.00 0.50 H new ATOM 0 HA ALA B 22 -3.140 -2.325 1.986 1.00 0.54 H new ATOM 0 HB1 ALA B 22 -5.336 -1.554 2.788 1.00 0.55 H new ATOM 0 HB2 ALA B 22 -4.284 -0.203 2.303 1.00 0.55 H new ATOM 0 HB3 ALA B 22 -5.604 -0.732 1.233 1.00 0.55 H new ATOM 384 N ILE B 23 -5.567 -3.141 -0.137 1.00 0.58 N ATOM 385 CA ILE B 23 -6.341 -4.285 -0.643 1.00 0.63 C ATOM 386 C ILE B 23 -5.409 -5.395 -1.139 1.00 0.64 C ATOM 387 O ILE B 23 -5.681 -6.568 -0.927 1.00 0.69 O ATOM 388 CB ILE B 23 -7.307 -3.864 -1.777 1.00 0.66 C ATOM 389 CG1 ILE B 23 -8.215 -2.718 -1.315 1.00 0.66 C ATOM 390 CG2 ILE B 23 -8.149 -5.048 -2.239 1.00 0.73 C ATOM 391 CD1 ILE B 23 -9.060 -3.051 -0.100 1.00 0.73 C ATOM 0 H ILE B 23 -5.780 -2.253 -0.591 1.00 0.58 H new ATOM 0 HA ILE B 23 -6.936 -4.664 0.188 1.00 0.63 H new ATOM 0 HB ILE B 23 -6.708 -3.517 -2.619 1.00 0.66 H new ATOM 0 HG12 ILE B 23 -7.598 -1.848 -1.088 1.00 0.66 H new ATOM 0 HG13 ILE B 23 -8.874 -2.436 -2.137 1.00 0.66 H new ATOM 0 HG21 ILE B 23 -8.820 -4.728 -3.036 1.00 0.73 H new ATOM 0 HG22 ILE B 23 -7.495 -5.837 -2.610 1.00 0.73 H new ATOM 0 HG23 ILE B 23 -8.735 -5.427 -1.401 1.00 0.73 H new ATOM 0 HD11 ILE B 23 -9.674 -2.190 0.164 1.00 0.73 H new ATOM 0 HD12 ILE B 23 -9.705 -3.900 -0.327 1.00 0.73 H new ATOM 0 HD13 ILE B 23 -8.410 -3.303 0.738 1.00 0.73 H new ATOM 403 N LEU B 24 -4.293 -5.025 -1.769 1.00 0.62 N ATOM 404 CA LEU B 24 -3.326 -6.016 -2.246 1.00 0.64 C ATOM 405 C LEU B 24 -2.792 -6.852 -1.072 1.00 0.66 C ATOM 406 O LEU B 24 -2.717 -8.079 -1.150 1.00 0.71 O ATOM 407 CB LEU B 24 -2.167 -5.320 -2.967 1.00 0.62 C ATOM 408 CG LEU B 24 -1.117 -6.253 -3.573 1.00 0.69 C ATOM 409 CD1 LEU B 24 -1.729 -7.112 -4.670 1.00 0.78 C ATOM 410 CD2 LEU B 24 0.056 -5.450 -4.114 1.00 0.70 C ATOM 0 H LEU B 24 -4.037 -4.056 -1.960 1.00 0.62 H new ATOM 0 HA LEU B 24 -3.829 -6.681 -2.948 1.00 0.64 H new ATOM 0 HB2 LEU B 24 -2.577 -4.697 -3.762 1.00 0.62 H new ATOM 0 HB3 LEU B 24 -1.672 -4.652 -2.262 1.00 0.62 H new ATOM 0 HG LEU B 24 -0.751 -6.915 -2.788 1.00 0.69 H new ATOM 0 HD11 LEU B 24 -0.965 -7.768 -5.087 1.00 0.78 H new ATOM 0 HD12 LEU B 24 -2.536 -7.714 -4.253 1.00 0.78 H new ATOM 0 HD13 LEU B 24 -2.125 -6.470 -5.457 1.00 0.78 H new ATOM 0 HD21 LEU B 24 0.795 -6.128 -4.542 1.00 0.70 H new ATOM 0 HD22 LEU B 24 -0.297 -4.765 -4.885 1.00 0.70 H new ATOM 0 HD23 LEU B 24 0.512 -4.881 -3.304 1.00 0.70 H new ATOM 422 N VAL B 25 -2.442 -6.174 0.021 1.00 0.64 N ATOM 423 CA VAL B 25 -1.936 -6.845 1.227 1.00 0.69 C ATOM 424 C VAL B 25 -3.081 -7.490 2.031 1.00 0.72 C ATOM 425 O VAL B 25 -2.984 -8.630 2.485 1.00 0.78 O ATOM 426 CB VAL B 25 -1.189 -5.840 2.132 1.00 0.68 C ATOM 427 CG1 VAL B 25 -0.799 -6.473 3.461 1.00 0.75 C ATOM 428 CG2 VAL B 25 0.038 -5.293 1.419 1.00 0.67 C ATOM 0 H VAL B 25 -2.498 -5.159 0.100 1.00 0.64 H new ATOM 0 HA VAL B 25 -1.250 -7.627 0.901 1.00 0.69 H new ATOM 0 HB VAL B 25 -1.867 -5.013 2.345 1.00 0.68 H new ATOM 0 HG11 VAL B 25 -0.275 -5.739 4.074 1.00 0.75 H new ATOM 0 HG12 VAL B 25 -1.696 -6.807 3.982 1.00 0.75 H new ATOM 0 HG13 VAL B 25 -0.146 -7.327 3.280 1.00 0.75 H new ATOM 0 HG21 VAL B 25 0.553 -4.587 2.070 1.00 0.67 H new ATOM 0 HG22 VAL B 25 0.711 -6.114 1.171 1.00 0.67 H new ATOM 0 HG23 VAL B 25 -0.269 -4.786 0.504 1.00 0.67 H new ATOM 438 N PHE B 26 -4.146 -6.719 2.205 1.00 0.70 N ATOM 439 CA PHE B 26 -5.341 -7.118 2.953 1.00 0.74 C ATOM 440 C PHE B 26 -6.069 -8.305 2.310 1.00 0.76 C ATOM 441 O PHE B 26 -6.382 -9.291 2.974 1.00 0.83 O ATOM 442 CB PHE B 26 -6.288 -5.910 3.033 1.00 0.73 C ATOM 443 CG PHE B 26 -5.873 -4.857 4.034 1.00 0.73 C ATOM 444 CD1 PHE B 26 -4.541 -4.697 4.392 1.00 0.75 C ATOM 445 CD2 PHE B 26 -6.816 -4.020 4.608 1.00 0.83 C ATOM 446 CE1 PHE B 26 -4.161 -3.730 5.302 1.00 0.76 C ATOM 447 CE2 PHE B 26 -6.440 -3.050 5.519 1.00 0.87 C ATOM 448 CZ PHE B 26 -5.113 -2.906 5.867 1.00 0.80 C ATOM 0 H PHE B 26 -4.209 -5.775 1.823 1.00 0.70 H new ATOM 0 HA PHE B 26 -5.029 -7.440 3.947 1.00 0.74 H new ATOM 0 HB2 PHE B 26 -6.355 -5.450 2.047 1.00 0.73 H new ATOM 0 HB3 PHE B 26 -7.287 -6.263 3.289 1.00 0.73 H new ATOM 0 HD1 PHE B 26 -3.791 -5.338 3.952 1.00 0.75 H new ATOM 0 HD2 PHE B 26 -7.857 -4.126 4.341 1.00 0.83 H new ATOM 0 HE1 PHE B 26 -3.121 -3.619 5.571 1.00 0.76 H new ATOM 0 HE2 PHE B 26 -7.186 -2.405 5.958 1.00 0.87 H new ATOM 0 HZ PHE B 26 -4.820 -2.150 6.580 1.00 0.80 H new ATOM 458 N TYR B 27 -6.341 -8.194 1.017 1.00 0.74 N ATOM 459 CA TYR B 27 -7.034 -9.238 0.269 1.00 0.78 C ATOM 460 C TYR B 27 -6.031 -10.194 -0.386 1.00 0.80 C ATOM 461 O TYR B 27 -6.149 -10.519 -1.569 1.00 0.82 O ATOM 462 CB TYR B 27 -7.928 -8.604 -0.805 1.00 0.80 C ATOM 463 CG TYR B 27 -9.150 -7.879 -0.276 1.00 0.83 C ATOM 464 CD1 TYR B 27 -9.057 -6.971 0.772 1.00 0.82 C ATOM 465 CD2 TYR B 27 -10.399 -8.094 -0.845 1.00 0.92 C ATOM 466 CE1 TYR B 27 -10.171 -6.304 1.241 1.00 0.87 C ATOM 467 CE2 TYR B 27 -11.518 -7.429 -0.385 1.00 0.97 C ATOM 468 CZ TYR B 27 -11.400 -6.535 0.659 1.00 0.93 C ATOM 469 OH TYR B 27 -12.512 -5.869 1.120 1.00 1.01 O ATOM 0 H TYR B 27 -6.089 -7.380 0.456 1.00 0.74 H new ATOM 0 HA TYR B 27 -7.651 -9.808 0.963 1.00 0.78 H new ATOM 0 HB2 TYR B 27 -7.330 -7.901 -1.385 1.00 0.80 H new ATOM 0 HB3 TYR B 27 -8.256 -9.385 -1.491 1.00 0.80 H new ATOM 0 HD1 TYR B 27 -8.096 -6.784 1.228 1.00 0.82 H new ATOM 0 HD2 TYR B 27 -10.496 -8.794 -1.662 1.00 0.92 H new ATOM 0 HE1 TYR B 27 -10.081 -5.605 2.059 1.00 0.87 H new ATOM 0 HE2 TYR B 27 -12.481 -7.608 -0.840 1.00 0.97 H new ATOM 0 HH TYR B 27 -13.297 -6.145 0.602 1.00 1.01 H new ATOM 479 N LEU B 28 -5.040 -10.628 0.385 1.00 0.80 N ATOM 480 CA LEU B 28 -4.007 -11.529 -0.118 1.00 0.83 C ATOM 481 C LEU B 28 -4.585 -12.886 -0.538 1.00 0.85 C ATOM 482 O LEU B 28 -5.370 -13.497 0.191 1.00 0.90 O ATOM 483 CB LEU B 28 -2.903 -11.728 0.934 1.00 0.87 C ATOM 484 CG LEU B 28 -3.281 -12.548 2.178 1.00 0.91 C ATOM 485 CD1 LEU B 28 -2.035 -12.895 2.968 1.00 1.01 C ATOM 486 CD2 LEU B 28 -4.259 -11.795 3.070 1.00 0.92 C ATOM 0 H LEU B 28 -4.929 -10.369 1.365 1.00 0.80 H new ATOM 0 HA LEU B 28 -3.577 -11.063 -1.004 1.00 0.83 H new ATOM 0 HB2 LEU B 28 -2.055 -12.213 0.451 1.00 0.87 H new ATOM 0 HB3 LEU B 28 -2.564 -10.746 1.263 1.00 0.87 H new ATOM 0 HG LEU B 28 -3.768 -13.462 1.838 1.00 0.91 H new ATOM 0 HD11 LEU B 28 -2.312 -13.476 3.848 1.00 1.01 H new ATOM 0 HD12 LEU B 28 -1.360 -13.481 2.344 1.00 1.01 H new ATOM 0 HD13 LEU B 28 -1.536 -11.978 3.281 1.00 1.01 H new ATOM 0 HD21 LEU B 28 -4.503 -12.406 3.939 1.00 0.92 H new ATOM 0 HD22 LEU B 28 -3.805 -10.860 3.399 1.00 0.92 H new ATOM 0 HD23 LEU B 28 -5.169 -11.579 2.511 1.00 0.92 H new ATOM 498 N PRO B 29 -4.195 -13.377 -1.730 1.00 0.87 N ATOM 499 CA PRO B 29 -4.666 -14.669 -2.257 1.00 0.93 C ATOM 500 C PRO B 29 -4.046 -15.873 -1.530 1.00 0.98 C ATOM 501 O PRO B 29 -3.375 -16.705 -2.138 1.00 1.10 O ATOM 502 CB PRO B 29 -4.220 -14.627 -3.721 1.00 1.05 C ATOM 503 CG PRO B 29 -3.022 -13.742 -3.726 1.00 1.03 C ATOM 504 CD PRO B 29 -3.264 -12.707 -2.660 1.00 0.88 C ATOM 0 HA PRO B 29 -5.740 -14.798 -2.124 1.00 0.93 H new ATOM 0 HB2 PRO B 29 -3.978 -15.624 -4.090 1.00 1.05 H new ATOM 0 HB3 PRO B 29 -5.007 -14.232 -4.364 1.00 1.05 H new ATOM 0 HG2 PRO B 29 -2.116 -14.311 -3.518 1.00 1.03 H new ATOM 0 HG3 PRO B 29 -2.887 -13.273 -4.701 1.00 1.03 H new ATOM 0 HD2 PRO B 29 -2.338 -12.420 -2.162 1.00 0.88 H new ATOM 0 HD3 PRO B 29 -3.698 -11.797 -3.075 1.00 0.88 H new ATOM 512 N SER B 30 -4.263 -15.945 -0.220 1.00 0.98 N ATOM 513 CA SER B 30 -3.722 -17.029 0.601 1.00 1.13 C ATOM 514 C SER B 30 -4.649 -18.245 0.632 1.00 1.03 C ATOM 515 O SER B 30 -4.249 -19.326 1.067 1.00 1.18 O ATOM 516 CB SER B 30 -3.465 -16.534 2.028 1.00 1.30 C ATOM 517 OG SER B 30 -4.638 -15.975 2.599 1.00 1.24 O ATOM 0 H SER B 30 -4.813 -15.262 0.301 1.00 0.98 H new ATOM 0 HA SER B 30 -2.782 -17.342 0.146 1.00 1.13 H new ATOM 0 HB2 SER B 30 -3.117 -17.362 2.645 1.00 1.30 H new ATOM 0 HB3 SER B 30 -2.671 -15.787 2.019 1.00 1.30 H new ATOM 0 HG SER B 30 -4.445 -15.669 3.510 1.00 1.24 H new ATOM 523 N ASP B 31 -5.886 -18.070 0.177 1.00 1.10 N ATOM 524 CA ASP B 31 -6.859 -19.158 0.159 1.00 1.04 C ATOM 525 C ASP B 31 -6.486 -20.234 -0.867 1.00 0.58 C ATOM 526 O ASP B 31 -6.225 -19.941 -2.035 1.00 0.80 O ATOM 527 CB ASP B 31 -8.261 -18.611 -0.124 1.00 1.52 C ATOM 528 CG ASP B 31 -8.313 -17.750 -1.371 1.00 1.71 C ATOM 529 OD1 ASP B 31 -7.622 -16.711 -1.403 1.00 1.83 O ATOM 530 OD2 ASP B 31 -9.041 -18.118 -2.319 1.00 1.92 O ATOM 0 H ASP B 31 -6.239 -17.184 -0.185 1.00 1.10 H new ATOM 0 HA ASP B 31 -6.852 -19.626 1.143 1.00 1.04 H new ATOM 0 HB2 ASP B 31 -8.956 -19.444 -0.233 1.00 1.52 H new ATOM 0 HB3 ASP B 31 -8.597 -18.025 0.731 1.00 1.52 H new ATOM 535 N CYS B 32 -6.463 -21.486 -0.423 1.00 0.73 N ATOM 536 CA CYS B 32 -6.118 -22.601 -1.299 1.00 1.03 C ATOM 537 C CYS B 32 -7.004 -23.816 -1.034 1.00 1.18 C ATOM 538 O CYS B 32 -7.342 -24.125 0.110 1.00 1.54 O ATOM 539 CB CYS B 32 -4.647 -22.985 -1.127 1.00 1.73 C ATOM 540 SG CYS B 32 -4.099 -24.331 -2.204 1.00 2.41 S ATOM 0 H CYS B 32 -6.679 -21.755 0.537 1.00 0.73 H new ATOM 0 HA CYS B 32 -6.286 -22.274 -2.325 1.00 1.03 H new ATOM 0 HB2 CYS B 32 -4.030 -22.107 -1.319 1.00 1.73 H new ATOM 0 HB3 CYS B 32 -4.478 -23.273 -0.090 1.00 1.73 H new ATOM 0 HG CYS B 32 -4.355 -24.028 -3.442 1.00 2.41 H new ATOM 546 N GLY B 33 -7.374 -24.490 -2.109 1.00 1.21 N ATOM 547 CA GLY B 33 -8.220 -25.670 -2.030 1.00 1.34 C ATOM 548 C GLY B 33 -8.668 -26.088 -3.414 1.00 1.47 C ATOM 549 O GLY B 33 -8.568 -27.252 -3.799 1.00 1.87 O ATOM 0 H GLY B 33 -7.098 -24.237 -3.058 1.00 1.21 H new ATOM 0 HA2 GLY B 33 -7.675 -26.486 -1.555 1.00 1.34 H new ATOM 0 HA3 GLY B 33 -9.089 -25.462 -1.406 1.00 1.34 H new ATOM 553 N GLU B 34 -9.111 -25.098 -4.173 1.00 1.43 N ATOM 554 CA GLU B 34 -9.531 -25.287 -5.549 1.00 1.97 C ATOM 555 C GLU B 34 -8.350 -25.007 -6.479 1.00 2.55 C ATOM 556 O GLU B 34 -8.158 -25.679 -7.492 1.00 3.09 O ATOM 557 CB GLU B 34 -10.715 -24.364 -5.891 1.00 2.13 C ATOM 558 CG GLU B 34 -11.002 -23.259 -4.868 1.00 1.86 C ATOM 559 CD GLU B 34 -9.895 -22.219 -4.746 1.00 1.80 C ATOM 560 OE1 GLU B 34 -8.823 -22.548 -4.186 1.00 1.42 O ATOM 561 OE2 GLU B 34 -10.093 -21.073 -5.203 1.00 2.26 O ATOM 0 H GLU B 34 -9.189 -24.135 -3.847 1.00 1.43 H new ATOM 0 HA GLU B 34 -9.861 -26.317 -5.682 1.00 1.97 H new ATOM 0 HB2 GLU B 34 -10.525 -23.900 -6.859 1.00 2.13 H new ATOM 0 HB3 GLU B 34 -11.611 -24.975 -6.002 1.00 2.13 H new ATOM 0 HG2 GLU B 34 -11.929 -22.756 -5.143 1.00 1.86 H new ATOM 0 HG3 GLU B 34 -11.165 -23.716 -3.892 1.00 1.86 H new ATOM 568 N LYS B 35 -7.559 -24.007 -6.105 1.00 2.48 N ATOM 569 CA LYS B 35 -6.376 -23.610 -6.866 1.00 3.06 C ATOM 570 C LYS B 35 -5.091 -23.901 -6.079 1.00 3.07 C ATOM 571 O LYS B 35 -4.037 -24.103 -6.720 1.00 3.70 O ATOM 572 CB LYS B 35 -6.458 -22.119 -7.203 1.00 3.17 C ATOM 573 CG LYS B 35 -6.546 -21.235 -5.972 1.00 2.56 C ATOM 574 CD LYS B 35 -6.969 -19.820 -6.318 1.00 2.82 C ATOM 575 CE LYS B 35 -7.197 -19.001 -5.060 1.00 2.35 C ATOM 576 NZ LYS B 35 -8.184 -19.648 -4.152 1.00 1.84 N ATOM 577 OXT LYS B 35 -5.150 -23.918 -4.822 1.00 2.57 O ATOM 0 H LYS B 35 -7.718 -23.448 -5.267 1.00 2.48 H new ATOM 0 HA LYS B 35 -6.347 -24.191 -7.788 1.00 3.06 H new ATOM 0 HB2 LYS B 35 -5.581 -21.835 -7.785 1.00 3.17 H new ATOM 0 HB3 LYS B 35 -7.330 -21.942 -7.833 1.00 3.17 H new ATOM 0 HG2 LYS B 35 -7.258 -21.664 -5.267 1.00 2.56 H new ATOM 0 HG3 LYS B 35 -5.578 -21.212 -5.472 1.00 2.56 H new ATOM 0 HD2 LYS B 35 -6.202 -19.346 -6.931 1.00 2.82 H new ATOM 0 HD3 LYS B 35 -7.883 -19.844 -6.912 1.00 2.82 H new ATOM 0 HE2 LYS B 35 -6.251 -18.870 -4.535 1.00 2.35 H new ATOM 0 HE3 LYS B 35 -7.551 -18.007 -5.332 1.00 2.35 H new ATOM 0 HZ1 LYS B 35 -8.480 -18.970 -3.421 1.00 1.84 H new ATOM 0 HZ2 LYS B 35 -9.014 -19.950 -4.700 1.00 1.84 H new ATOM 0 HZ3 LYS B 35 -7.748 -20.477 -3.699 1.00 1.84 H new TER 591 LYS B 35