USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 378 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 Single : A2034 THR OG1 : rot 180:sc= 0.117 USER MOD Single : A2040 ASN : amide:sc= 0.319 K(o=0.32,f=-11!) USER MOD Single : A2041 LYS NZ :NH3+ -175:sc= 0.839 (180deg=0.819) USER MOD Single : A2045 THR OG1 : rot -34:sc= 1.25 USER MOD Single : A2060 MET CE :methyl -137:sc= -1.49 (180deg=-1.96) USER MOD Single : A2063 GLN : amide:sc= 0.138 X(o=0.14,f=-0.0066) USER MOD Single : A2065 HIS : no HE2:sc= 0.205 K(o=0.21,f=-0.74) USER MOD Single : A2077 TYR OH : rot 180:sc= 0 USER MOD Single : A2078 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 60 N LEU A2032 7.688 -6.703 -3.336 1.00 0.00 N ATOM 61 CA LEU A2032 8.413 -5.411 -3.368 1.00 0.00 C ATOM 62 C LEU A2032 8.170 -4.611 -4.647 1.00 0.00 C ATOM 63 O LEU A2032 8.191 -3.379 -4.632 1.00 0.00 O ATOM 64 CB LEU A2032 9.917 -5.571 -3.092 1.00 0.00 C ATOM 65 CG LEU A2032 10.296 -6.116 -1.712 1.00 0.00 C ATOM 66 CD1 LEU A2032 11.786 -6.348 -1.638 1.00 0.00 C ATOM 67 CD2 LEU A2032 9.864 -5.153 -0.613 1.00 0.00 C ATOM 0 HA LEU A2032 7.989 -4.829 -2.550 1.00 0.00 H new ATOM 0 HB2 LEU A2032 10.336 -6.234 -3.849 1.00 0.00 H new ATOM 0 HB3 LEU A2032 10.394 -4.599 -3.220 1.00 0.00 H new ATOM 0 HG LEU A2032 9.778 -7.064 -1.563 1.00 0.00 H new ATOM 0 HD11 LEU A2032 12.045 -6.736 -0.653 1.00 0.00 H new ATOM 0 HD12 LEU A2032 12.080 -7.069 -2.401 1.00 0.00 H new ATOM 0 HD13 LEU A2032 12.310 -5.407 -1.807 1.00 0.00 H new ATOM 0 HD21 LEU A2032 10.143 -5.561 0.359 1.00 0.00 H new ATOM 0 HD22 LEU A2032 10.356 -4.191 -0.758 1.00 0.00 H new ATOM 0 HD23 LEU A2032 8.783 -5.017 -0.652 1.00 0.00 H new ATOM 79 N GLU A2033 7.931 -5.285 -5.738 1.00 0.00 N ATOM 80 CA GLU A2033 7.651 -4.605 -6.975 1.00 0.00 C ATOM 81 C GLU A2033 6.172 -4.316 -7.105 1.00 0.00 C ATOM 82 O GLU A2033 5.743 -3.625 -8.022 1.00 0.00 O ATOM 83 CB GLU A2033 8.144 -5.398 -8.157 1.00 0.00 C ATOM 84 CG GLU A2033 9.615 -5.716 -8.097 1.00 0.00 C ATOM 85 CD GLU A2033 10.118 -6.207 -9.404 1.00 0.00 C ATOM 86 OE1 GLU A2033 10.010 -7.415 -9.689 1.00 0.00 O ATOM 87 OE2 GLU A2033 10.597 -5.369 -10.202 1.00 0.00 O ATOM 0 H GLU A2033 7.924 -6.303 -5.797 1.00 0.00 H new ATOM 0 HA GLU A2033 8.187 -3.656 -6.962 1.00 0.00 H new ATOM 0 HB2 GLU A2033 7.581 -6.330 -8.219 1.00 0.00 H new ATOM 0 HB3 GLU A2033 7.938 -4.840 -9.070 1.00 0.00 H new ATOM 0 HG2 GLU A2033 10.170 -4.825 -7.804 1.00 0.00 H new ATOM 0 HG3 GLU A2033 9.795 -6.470 -7.330 1.00 0.00 H new ATOM 94 N THR A2034 5.408 -4.849 -6.185 1.00 0.00 N ATOM 95 CA THR A2034 3.983 -4.653 -6.116 1.00 0.00 C ATOM 96 C THR A2034 3.696 -3.156 -5.919 1.00 0.00 C ATOM 97 O THR A2034 4.349 -2.507 -5.103 1.00 0.00 O ATOM 98 CB THR A2034 3.483 -5.396 -4.879 1.00 0.00 C ATOM 99 OG1 THR A2034 4.285 -6.578 -4.699 1.00 0.00 O ATOM 100 CG2 THR A2034 2.022 -5.796 -5.021 1.00 0.00 C ATOM 0 H THR A2034 5.771 -5.448 -5.443 1.00 0.00 H new ATOM 0 HA THR A2034 3.498 -5.011 -7.024 1.00 0.00 H new ATOM 0 HB THR A2034 3.567 -4.734 -4.017 1.00 0.00 H new ATOM 0 HG1 THR A2034 3.976 -7.065 -3.907 1.00 0.00 H new ATOM 0 HG21 THR A2034 1.700 -6.323 -4.123 1.00 0.00 H new ATOM 0 HG22 THR A2034 1.412 -4.903 -5.157 1.00 0.00 H new ATOM 0 HG23 THR A2034 1.906 -6.449 -5.886 1.00 0.00 H new ATOM 108 N ARG A2035 2.786 -2.613 -6.676 1.00 0.00 N ATOM 109 CA ARG A2035 2.420 -1.226 -6.522 1.00 0.00 C ATOM 110 C ARG A2035 1.383 -1.090 -5.438 1.00 0.00 C ATOM 111 O ARG A2035 0.233 -1.523 -5.600 1.00 0.00 O ATOM 112 CB ARG A2035 1.942 -0.590 -7.844 1.00 0.00 C ATOM 113 CG ARG A2035 3.070 -0.224 -8.819 1.00 0.00 C ATOM 114 CD ARG A2035 3.823 -1.427 -9.366 1.00 0.00 C ATOM 115 NE ARG A2035 3.068 -2.154 -10.396 1.00 0.00 N ATOM 116 CZ ARG A2035 3.348 -3.392 -10.847 1.00 0.00 C ATOM 117 NH1 ARG A2035 4.314 -4.129 -10.293 1.00 0.00 N ATOM 118 NH2 ARG A2035 2.650 -3.876 -11.858 1.00 0.00 N ATOM 0 H ARG A2035 2.280 -3.108 -7.410 1.00 0.00 H new ATOM 0 HA ARG A2035 3.314 -0.675 -6.229 1.00 0.00 H new ATOM 0 HB2 ARG A2035 1.261 -1.282 -8.340 1.00 0.00 H new ATOM 0 HB3 ARG A2035 1.371 0.310 -7.614 1.00 0.00 H new ATOM 0 HG2 ARG A2035 2.649 0.339 -9.652 1.00 0.00 H new ATOM 0 HG3 ARG A2035 3.775 0.435 -8.313 1.00 0.00 H new ATOM 0 HD2 ARG A2035 4.773 -1.095 -9.785 1.00 0.00 H new ATOM 0 HD3 ARG A2035 4.057 -2.107 -8.546 1.00 0.00 H new ATOM 0 HE ARG A2035 2.262 -1.680 -10.805 1.00 0.00 H new ATOM 0 HH11 ARG A2035 4.856 -3.757 -9.513 1.00 0.00 H new ATOM 0 HH12 ARG A2035 4.510 -5.064 -10.650 1.00 0.00 H new ATOM 0 HH21 ARG A2035 1.913 -3.314 -12.284 1.00 0.00 H new ATOM 0 HH22 ARG A2035 2.848 -4.812 -12.213 1.00 0.00 H new ATOM 132 N ILE A2036 1.805 -0.560 -4.317 1.00 0.00 N ATOM 133 CA ILE A2036 0.934 -0.393 -3.179 1.00 0.00 C ATOM 134 C ILE A2036 0.120 0.892 -3.336 1.00 0.00 C ATOM 135 O ILE A2036 0.695 1.967 -3.518 1.00 0.00 O ATOM 136 CB ILE A2036 1.741 -0.327 -1.851 1.00 0.00 C ATOM 137 CG1 ILE A2036 2.694 -1.534 -1.713 1.00 0.00 C ATOM 138 CG2 ILE A2036 0.807 -0.230 -0.642 1.00 0.00 C ATOM 139 CD1 ILE A2036 2.029 -2.887 -1.809 1.00 0.00 C ATOM 0 H ILE A2036 2.759 -0.233 -4.167 1.00 0.00 H new ATOM 0 HA ILE A2036 0.270 -1.256 -3.137 1.00 0.00 H new ATOM 0 HB ILE A2036 2.349 0.577 -1.881 1.00 0.00 H new ATOM 0 HG12 ILE A2036 3.457 -1.465 -2.488 1.00 0.00 H new ATOM 0 HG13 ILE A2036 3.207 -1.465 -0.754 1.00 0.00 H new ATOM 0 HG21 ILE A2036 1.399 -0.185 0.272 1.00 0.00 H new ATOM 0 HG22 ILE A2036 0.198 0.670 -0.724 1.00 0.00 H new ATOM 0 HG23 ILE A2036 0.158 -1.106 -0.612 1.00 0.00 H new ATOM 0 HD11 ILE A2036 2.780 -3.670 -1.700 1.00 0.00 H new ATOM 0 HD12 ILE A2036 1.286 -2.984 -1.017 1.00 0.00 H new ATOM 0 HD13 ILE A2036 1.541 -2.984 -2.779 1.00 0.00 H new ATOM 151 N PRO A2037 -1.216 0.796 -3.288 1.00 0.00 N ATOM 152 CA PRO A2037 -2.087 1.960 -3.401 1.00 0.00 C ATOM 153 C PRO A2037 -1.928 2.910 -2.215 1.00 0.00 C ATOM 154 O PRO A2037 -1.826 2.479 -1.053 1.00 0.00 O ATOM 155 CB PRO A2037 -3.499 1.365 -3.442 1.00 0.00 C ATOM 156 CG PRO A2037 -3.374 0.016 -2.828 1.00 0.00 C ATOM 157 CD PRO A2037 -1.982 -0.454 -3.121 1.00 0.00 C ATOM 0 HA PRO A2037 -1.853 2.560 -4.280 1.00 0.00 H new ATOM 0 HB2 PRO A2037 -4.204 1.986 -2.888 1.00 0.00 H new ATOM 0 HB3 PRO A2037 -3.868 1.299 -4.465 1.00 0.00 H new ATOM 0 HG2 PRO A2037 -3.551 0.060 -1.753 1.00 0.00 H new ATOM 0 HG3 PRO A2037 -4.111 -0.670 -3.244 1.00 0.00 H new ATOM 0 HD2 PRO A2037 -1.585 -1.061 -2.307 1.00 0.00 H new ATOM 0 HD3 PRO A2037 -1.948 -1.067 -4.021 1.00 0.00 H new ATOM 165 N VAL A2038 -1.899 4.189 -2.503 1.00 0.00 N ATOM 166 CA VAL A2038 -1.721 5.206 -1.485 1.00 0.00 C ATOM 167 C VAL A2038 -2.758 6.276 -1.630 1.00 0.00 C ATOM 168 O VAL A2038 -3.373 6.409 -2.684 1.00 0.00 O ATOM 169 CB VAL A2038 -0.316 5.870 -1.522 1.00 0.00 C ATOM 170 CG1 VAL A2038 0.766 4.872 -1.204 1.00 0.00 C ATOM 171 CG2 VAL A2038 -0.048 6.531 -2.869 1.00 0.00 C ATOM 0 H VAL A2038 -1.998 4.558 -3.449 1.00 0.00 H new ATOM 0 HA VAL A2038 -1.824 4.694 -0.528 1.00 0.00 H new ATOM 0 HB VAL A2038 -0.305 6.645 -0.756 1.00 0.00 H new ATOM 0 HG11 VAL A2038 1.737 5.365 -1.237 1.00 0.00 H new ATOM 0 HG12 VAL A2038 0.601 4.462 -0.208 1.00 0.00 H new ATOM 0 HG13 VAL A2038 0.743 4.065 -1.937 1.00 0.00 H new ATOM 0 HG21 VAL A2038 0.943 6.985 -2.861 1.00 0.00 H new ATOM 0 HG22 VAL A2038 -0.096 5.781 -3.658 1.00 0.00 H new ATOM 0 HG23 VAL A2038 -0.798 7.300 -3.053 1.00 0.00 H new ATOM 181 N ILE A2039 -2.938 7.033 -0.601 1.00 0.00 N ATOM 182 CA ILE A2039 -3.881 8.100 -0.610 1.00 0.00 C ATOM 183 C ILE A2039 -3.273 9.341 0.039 1.00 0.00 C ATOM 184 O ILE A2039 -2.538 9.241 1.031 1.00 0.00 O ATOM 185 CB ILE A2039 -5.220 7.691 0.098 1.00 0.00 C ATOM 186 CG1 ILE A2039 -6.239 8.850 0.063 1.00 0.00 C ATOM 187 CG2 ILE A2039 -4.972 7.200 1.531 1.00 0.00 C ATOM 188 CD1 ILE A2039 -7.579 8.517 0.670 1.00 0.00 C ATOM 0 H ILE A2039 -2.431 6.928 0.278 1.00 0.00 H new ATOM 0 HA ILE A2039 -4.124 8.332 -1.647 1.00 0.00 H new ATOM 0 HB ILE A2039 -5.648 6.856 -0.457 1.00 0.00 H new ATOM 0 HG12 ILE A2039 -5.817 9.705 0.590 1.00 0.00 H new ATOM 0 HG13 ILE A2039 -6.388 9.156 -0.972 1.00 0.00 H new ATOM 0 HG21 ILE A2039 -5.921 6.925 1.991 1.00 0.00 H new ATOM 0 HG22 ILE A2039 -4.314 6.331 1.509 1.00 0.00 H new ATOM 0 HG23 ILE A2039 -4.504 7.995 2.112 1.00 0.00 H new ATOM 0 HD11 ILE A2039 -8.234 9.386 0.604 1.00 0.00 H new ATOM 0 HD12 ILE A2039 -8.026 7.683 0.129 1.00 0.00 H new ATOM 0 HD13 ILE A2039 -7.446 8.241 1.716 1.00 0.00 H new ATOM 200 N ASN A2040 -3.512 10.481 -0.560 1.00 0.00 N ATOM 201 CA ASN A2040 -3.098 11.745 0.008 1.00 0.00 C ATOM 202 C ASN A2040 -4.138 12.105 1.035 1.00 0.00 C ATOM 203 O ASN A2040 -5.288 12.295 0.695 1.00 0.00 O ATOM 204 CB ASN A2040 -3.012 12.849 -1.080 1.00 0.00 C ATOM 205 CG ASN A2040 -2.490 14.207 -0.564 1.00 0.00 C ATOM 206 OD1 ASN A2040 -2.673 14.569 0.587 1.00 0.00 O ATOM 207 ND2 ASN A2040 -1.879 14.973 -1.428 1.00 0.00 N ATOM 0 H ASN A2040 -3.998 10.562 -1.453 1.00 0.00 H new ATOM 0 HA ASN A2040 -2.105 11.663 0.451 1.00 0.00 H new ATOM 0 HB2 ASN A2040 -2.360 12.503 -1.882 1.00 0.00 H new ATOM 0 HB3 ASN A2040 -4.001 12.994 -1.514 1.00 0.00 H new ATOM 0 HD21 ASN A2040 -1.544 15.894 -1.146 1.00 0.00 H new ATOM 0 HD22 ASN A2040 -1.737 14.650 -2.385 1.00 0.00 H new ATOM 214 N LYS A2041 -3.734 12.188 2.269 1.00 0.00 N ATOM 215 CA LYS A2041 -4.635 12.453 3.380 1.00 0.00 C ATOM 216 C LYS A2041 -5.139 13.886 3.360 1.00 0.00 C ATOM 217 O LYS A2041 -6.253 14.176 3.802 1.00 0.00 O ATOM 218 CB LYS A2041 -3.918 12.194 4.683 1.00 0.00 C ATOM 219 CG LYS A2041 -3.523 10.741 4.915 1.00 0.00 C ATOM 220 CD LYS A2041 -2.631 10.628 6.134 1.00 0.00 C ATOM 221 CE LYS A2041 -1.239 11.182 5.851 1.00 0.00 C ATOM 222 NZ LYS A2041 -0.439 11.358 7.074 1.00 0.00 N ATOM 0 H LYS A2041 -2.759 12.074 2.548 1.00 0.00 H new ATOM 0 HA LYS A2041 -5.494 11.789 3.283 1.00 0.00 H new ATOM 0 HB2 LYS A2041 -3.019 12.810 4.716 1.00 0.00 H new ATOM 0 HB3 LYS A2041 -4.557 12.518 5.504 1.00 0.00 H new ATOM 0 HG2 LYS A2041 -4.416 10.131 5.052 1.00 0.00 H new ATOM 0 HG3 LYS A2041 -3.004 10.354 4.038 1.00 0.00 H new ATOM 0 HD2 LYS A2041 -3.079 11.170 6.967 1.00 0.00 H new ATOM 0 HD3 LYS A2041 -2.555 9.584 6.437 1.00 0.00 H new ATOM 0 HE2 LYS A2041 -0.715 10.508 5.173 1.00 0.00 H new ATOM 0 HE3 LYS A2041 -1.331 12.141 5.340 1.00 0.00 H new ATOM 0 HZ1 LYS A2041 0.464 11.815 6.835 1.00 0.00 H new ATOM 0 HZ2 LYS A2041 -0.961 11.954 7.748 1.00 0.00 H new ATOM 0 HZ3 LYS A2041 -0.254 10.430 7.504 1.00 0.00 H new ATOM 236 N VAL A2042 -4.334 14.772 2.837 1.00 0.00 N ATOM 237 CA VAL A2042 -4.671 16.173 2.804 1.00 0.00 C ATOM 238 C VAL A2042 -5.700 16.429 1.709 1.00 0.00 C ATOM 239 O VAL A2042 -6.786 16.950 1.974 1.00 0.00 O ATOM 240 CB VAL A2042 -3.414 17.054 2.574 1.00 0.00 C ATOM 241 CG1 VAL A2042 -3.761 18.531 2.660 1.00 0.00 C ATOM 242 CG2 VAL A2042 -2.320 16.703 3.572 1.00 0.00 C ATOM 0 H VAL A2042 -3.430 14.546 2.423 1.00 0.00 H new ATOM 0 HA VAL A2042 -5.094 16.444 3.771 1.00 0.00 H new ATOM 0 HB VAL A2042 -3.041 16.851 1.570 1.00 0.00 H new ATOM 0 HG11 VAL A2042 -2.863 19.126 2.495 1.00 0.00 H new ATOM 0 HG12 VAL A2042 -4.503 18.775 1.900 1.00 0.00 H new ATOM 0 HG13 VAL A2042 -4.167 18.753 3.647 1.00 0.00 H new ATOM 0 HG21 VAL A2042 -1.448 17.332 3.393 1.00 0.00 H new ATOM 0 HG22 VAL A2042 -2.685 16.869 4.586 1.00 0.00 H new ATOM 0 HG23 VAL A2042 -2.042 15.656 3.454 1.00 0.00 H new ATOM 252 N ASP A2043 -5.375 16.010 0.503 1.00 0.00 N ATOM 253 CA ASP A2043 -6.258 16.226 -0.648 1.00 0.00 C ATOM 254 C ASP A2043 -7.358 15.179 -0.727 1.00 0.00 C ATOM 255 O ASP A2043 -8.540 15.509 -0.754 1.00 0.00 O ATOM 256 CB ASP A2043 -5.474 16.232 -1.960 1.00 0.00 C ATOM 257 CG ASP A2043 -6.374 16.396 -3.174 1.00 0.00 C ATOM 258 OD1 ASP A2043 -6.674 17.536 -3.553 1.00 0.00 O ATOM 259 OD2 ASP A2043 -6.779 15.379 -3.781 1.00 0.00 O ATOM 0 H ASP A2043 -4.509 15.517 0.284 1.00 0.00 H new ATOM 0 HA ASP A2043 -6.718 17.203 -0.500 1.00 0.00 H new ATOM 0 HB2 ASP A2043 -4.745 17.042 -1.940 1.00 0.00 H new ATOM 0 HB3 ASP A2043 -4.914 15.301 -2.050 1.00 0.00 H new ATOM 264 N GLY A2044 -6.966 13.927 -0.730 1.00 0.00 N ATOM 265 CA GLY A2044 -7.916 12.850 -0.906 1.00 0.00 C ATOM 266 C GLY A2044 -7.544 11.965 -2.085 1.00 0.00 C ATOM 267 O GLY A2044 -8.163 10.920 -2.303 1.00 0.00 O ATOM 0 H GLY A2044 -5.998 13.627 -0.613 1.00 0.00 H new ATOM 0 HA2 GLY A2044 -7.958 12.249 0.002 1.00 0.00 H new ATOM 0 HA3 GLY A2044 -8.912 13.264 -1.061 1.00 0.00 H new ATOM 271 N THR A2045 -6.522 12.395 -2.828 1.00 0.00 N ATOM 272 CA THR A2045 -6.017 11.710 -4.025 1.00 0.00 C ATOM 273 C THR A2045 -5.682 10.239 -3.728 1.00 0.00 C ATOM 274 O THR A2045 -4.846 9.960 -2.872 1.00 0.00 O ATOM 275 CB THR A2045 -4.706 12.377 -4.465 1.00 0.00 C ATOM 276 OG1 THR A2045 -4.787 13.790 -4.252 1.00 0.00 O ATOM 277 CG2 THR A2045 -4.427 12.108 -5.936 1.00 0.00 C ATOM 0 H THR A2045 -6.009 13.249 -2.611 1.00 0.00 H new ATOM 0 HA THR A2045 -6.790 11.769 -4.791 1.00 0.00 H new ATOM 0 HB THR A2045 -3.894 11.957 -3.871 1.00 0.00 H new ATOM 0 HG1 THR A2045 -5.707 14.092 -4.404 1.00 0.00 H new ATOM 0 HG21 THR A2045 -3.493 12.591 -6.223 1.00 0.00 H new ATOM 0 HG22 THR A2045 -4.345 11.034 -6.100 1.00 0.00 H new ATOM 0 HG23 THR A2045 -5.242 12.507 -6.540 1.00 0.00 H new ATOM 285 N LEU A2046 -6.321 9.329 -4.414 1.00 0.00 N ATOM 286 CA LEU A2046 -6.038 7.924 -4.249 1.00 0.00 C ATOM 287 C LEU A2046 -5.290 7.421 -5.473 1.00 0.00 C ATOM 288 O LEU A2046 -5.754 7.604 -6.600 1.00 0.00 O ATOM 289 CB LEU A2046 -7.336 7.132 -4.064 1.00 0.00 C ATOM 290 CG LEU A2046 -7.183 5.616 -3.874 1.00 0.00 C ATOM 291 CD1 LEU A2046 -6.489 5.283 -2.561 1.00 0.00 C ATOM 292 CD2 LEU A2046 -8.525 4.932 -3.963 1.00 0.00 C ATOM 0 H LEU A2046 -7.048 9.536 -5.099 1.00 0.00 H new ATOM 0 HA LEU A2046 -5.424 7.784 -3.359 1.00 0.00 H new ATOM 0 HB2 LEU A2046 -7.863 7.534 -3.199 1.00 0.00 H new ATOM 0 HB3 LEU A2046 -7.971 7.306 -4.933 1.00 0.00 H new ATOM 0 HG LEU A2046 -6.551 5.242 -4.680 1.00 0.00 H new ATOM 0 HD11 LEU A2046 -6.399 4.201 -2.461 1.00 0.00 H new ATOM 0 HD12 LEU A2046 -5.496 5.733 -2.550 1.00 0.00 H new ATOM 0 HD13 LEU A2046 -7.075 5.676 -1.730 1.00 0.00 H new ATOM 0 HD21 LEU A2046 -8.396 3.858 -3.826 1.00 0.00 H new ATOM 0 HD22 LEU A2046 -9.184 5.320 -3.186 1.00 0.00 H new ATOM 0 HD23 LEU A2046 -8.966 5.122 -4.941 1.00 0.00 H new ATOM 304 N LEU A2047 -4.148 6.813 -5.262 1.00 0.00 N ATOM 305 CA LEU A2047 -3.351 6.288 -6.353 1.00 0.00 C ATOM 306 C LEU A2047 -3.409 4.793 -6.308 1.00 0.00 C ATOM 307 O LEU A2047 -3.099 4.192 -5.277 1.00 0.00 O ATOM 308 CB LEU A2047 -1.888 6.746 -6.273 1.00 0.00 C ATOM 309 CG LEU A2047 -1.639 8.254 -6.105 1.00 0.00 C ATOM 310 CD1 LEU A2047 -0.151 8.556 -6.142 1.00 0.00 C ATOM 311 CD2 LEU A2047 -2.376 9.057 -7.160 1.00 0.00 C ATOM 0 H LEU A2047 -3.744 6.667 -4.337 1.00 0.00 H new ATOM 0 HA LEU A2047 -3.760 6.667 -7.289 1.00 0.00 H new ATOM 0 HB2 LEU A2047 -1.416 6.229 -5.437 1.00 0.00 H new ATOM 0 HB3 LEU A2047 -1.380 6.417 -7.179 1.00 0.00 H new ATOM 0 HG LEU A2047 -2.029 8.551 -5.131 1.00 0.00 H new ATOM 0 HD11 LEU A2047 0.006 9.628 -6.022 1.00 0.00 H new ATOM 0 HD12 LEU A2047 0.349 8.023 -5.333 1.00 0.00 H new ATOM 0 HD13 LEU A2047 0.262 8.234 -7.098 1.00 0.00 H new ATOM 0 HD21 LEU A2047 -2.179 10.119 -7.013 1.00 0.00 H new ATOM 0 HD22 LEU A2047 -2.033 8.758 -8.150 1.00 0.00 H new ATOM 0 HD23 LEU A2047 -3.447 8.872 -7.076 1.00 0.00 H new ATOM 323 N VAL A2048 -3.814 4.199 -7.398 1.00 0.00 N ATOM 324 CA VAL A2048 -3.978 2.755 -7.496 1.00 0.00 C ATOM 325 C VAL A2048 -3.377 2.248 -8.801 1.00 0.00 C ATOM 326 O VAL A2048 -2.885 3.050 -9.604 1.00 0.00 O ATOM 327 CB VAL A2048 -5.483 2.347 -7.432 1.00 0.00 C ATOM 328 CG1 VAL A2048 -6.066 2.594 -6.047 1.00 0.00 C ATOM 329 CG2 VAL A2048 -6.290 3.113 -8.471 1.00 0.00 C ATOM 0 H VAL A2048 -4.044 4.699 -8.257 1.00 0.00 H new ATOM 0 HA VAL A2048 -3.460 2.305 -6.649 1.00 0.00 H new ATOM 0 HB VAL A2048 -5.542 1.280 -7.646 1.00 0.00 H new ATOM 0 HG11 VAL A2048 -7.115 2.299 -6.036 1.00 0.00 H new ATOM 0 HG12 VAL A2048 -5.517 2.007 -5.311 1.00 0.00 H new ATOM 0 HG13 VAL A2048 -5.984 3.653 -5.801 1.00 0.00 H new ATOM 0 HG21 VAL A2048 -7.337 2.815 -8.411 1.00 0.00 H new ATOM 0 HG22 VAL A2048 -6.206 4.183 -8.281 1.00 0.00 H new ATOM 0 HG23 VAL A2048 -5.906 2.890 -9.467 1.00 0.00 H new ATOM 339 N GLY A2049 -3.375 0.937 -8.983 1.00 0.00 N ATOM 340 CA GLY A2049 -2.916 0.339 -10.226 1.00 0.00 C ATOM 341 C GLY A2049 -1.449 0.590 -10.487 1.00 0.00 C ATOM 342 O GLY A2049 -0.601 0.218 -9.677 1.00 0.00 O ATOM 0 H GLY A2049 -3.687 0.265 -8.282 1.00 0.00 H new ATOM 0 HA2 GLY A2049 -3.097 -0.735 -10.196 1.00 0.00 H new ATOM 0 HA3 GLY A2049 -3.502 0.738 -11.054 1.00 0.00 H new ATOM 346 N GLU A2050 -1.141 1.237 -11.597 1.00 0.00 N ATOM 347 CA GLU A2050 0.247 1.537 -11.944 1.00 0.00 C ATOM 348 C GLU A2050 0.591 2.958 -11.580 1.00 0.00 C ATOM 349 O GLU A2050 1.738 3.394 -11.707 1.00 0.00 O ATOM 350 CB GLU A2050 0.542 1.286 -13.427 1.00 0.00 C ATOM 351 CG GLU A2050 0.416 -0.164 -13.865 1.00 0.00 C ATOM 352 CD GLU A2050 1.297 -1.093 -13.062 1.00 0.00 C ATOM 353 OE1 GLU A2050 2.534 -1.016 -13.169 1.00 0.00 O ATOM 354 OE2 GLU A2050 0.756 -1.941 -12.307 1.00 0.00 O ATOM 0 H GLU A2050 -1.828 1.566 -12.276 1.00 0.00 H new ATOM 0 HA GLU A2050 0.873 0.857 -11.366 1.00 0.00 H new ATOM 0 HB2 GLU A2050 -0.138 1.892 -14.026 1.00 0.00 H new ATOM 0 HB3 GLU A2050 1.553 1.630 -13.645 1.00 0.00 H new ATOM 0 HG2 GLU A2050 -0.623 -0.480 -13.768 1.00 0.00 H new ATOM 0 HG3 GLU A2050 0.676 -0.245 -14.920 1.00 0.00 H new ATOM 361 N ASP A2051 -0.393 3.669 -11.115 1.00 0.00 N ATOM 362 CA ASP A2051 -0.231 5.060 -10.746 1.00 0.00 C ATOM 363 C ASP A2051 0.302 5.113 -9.331 1.00 0.00 C ATOM 364 O ASP A2051 0.998 6.046 -8.934 1.00 0.00 O ATOM 365 CB ASP A2051 -1.577 5.741 -10.833 1.00 0.00 C ATOM 366 CG ASP A2051 -1.507 7.251 -10.869 1.00 0.00 C ATOM 367 OD1 ASP A2051 -0.864 7.806 -11.771 1.00 0.00 O ATOM 368 OD2 ASP A2051 -2.167 7.913 -10.055 1.00 0.00 O ATOM 0 H ASP A2051 -1.337 3.307 -10.977 1.00 0.00 H new ATOM 0 HA ASP A2051 0.465 5.568 -11.413 1.00 0.00 H new ATOM 0 HB2 ASP A2051 -2.091 5.391 -11.728 1.00 0.00 H new ATOM 0 HB3 ASP A2051 -2.181 5.437 -9.978 1.00 0.00 H new ATOM 373 N ALA A2052 -0.004 4.065 -8.599 1.00 0.00 N ATOM 374 CA ALA A2052 0.448 3.893 -7.244 1.00 0.00 C ATOM 375 C ALA A2052 1.942 3.525 -7.240 1.00 0.00 C ATOM 376 O ALA A2052 2.437 2.932 -8.207 1.00 0.00 O ATOM 377 CB ALA A2052 -0.381 2.819 -6.576 1.00 0.00 C ATOM 0 H ALA A2052 -0.584 3.298 -8.938 1.00 0.00 H new ATOM 0 HA ALA A2052 0.326 4.822 -6.687 1.00 0.00 H new ATOM 0 HB1 ALA A2052 -0.043 2.684 -5.549 1.00 0.00 H new ATOM 0 HB2 ALA A2052 -1.430 3.116 -6.577 1.00 0.00 H new ATOM 0 HB3 ALA A2052 -0.269 1.881 -7.121 1.00 0.00 H new ATOM 383 N PRO A2053 2.689 3.896 -6.188 1.00 0.00 N ATOM 384 CA PRO A2053 4.121 3.640 -6.107 1.00 0.00 C ATOM 385 C PRO A2053 4.483 2.173 -5.821 1.00 0.00 C ATOM 386 O PRO A2053 3.850 1.493 -5.000 1.00 0.00 O ATOM 387 CB PRO A2053 4.599 4.546 -4.955 1.00 0.00 C ATOM 388 CG PRO A2053 3.433 5.419 -4.637 1.00 0.00 C ATOM 389 CD PRO A2053 2.227 4.619 -5.002 1.00 0.00 C ATOM 0 HA PRO A2053 4.598 3.848 -7.065 1.00 0.00 H new ATOM 0 HB2 PRO A2053 4.898 3.957 -4.088 1.00 0.00 H new ATOM 0 HB3 PRO A2053 5.465 5.138 -5.252 1.00 0.00 H new ATOM 0 HG2 PRO A2053 3.421 5.689 -3.581 1.00 0.00 H new ATOM 0 HG3 PRO A2053 3.473 6.350 -5.203 1.00 0.00 H new ATOM 0 HD2 PRO A2053 1.929 3.942 -4.202 1.00 0.00 H new ATOM 0 HD3 PRO A2053 1.367 5.253 -5.220 1.00 0.00 H new ATOM 397 N ARG A2054 5.478 1.701 -6.548 1.00 0.00 N ATOM 398 CA ARG A2054 6.094 0.404 -6.380 1.00 0.00 C ATOM 399 C ARG A2054 6.579 0.298 -4.923 1.00 0.00 C ATOM 400 O ARG A2054 7.265 1.187 -4.466 1.00 0.00 O ATOM 401 CB ARG A2054 7.290 0.381 -7.335 1.00 0.00 C ATOM 402 CG ARG A2054 8.063 -0.910 -7.425 1.00 0.00 C ATOM 403 CD ARG A2054 9.316 -0.711 -8.282 1.00 0.00 C ATOM 404 NE ARG A2054 10.021 -1.963 -8.571 1.00 0.00 N ATOM 405 CZ ARG A2054 11.330 -2.206 -8.343 1.00 0.00 C ATOM 406 NH1 ARG A2054 12.096 -1.326 -7.669 1.00 0.00 N ATOM 407 NH2 ARG A2054 11.874 -3.334 -8.787 1.00 0.00 N ATOM 0 H ARG A2054 5.896 2.239 -7.307 1.00 0.00 H new ATOM 0 HA ARG A2054 5.414 -0.421 -6.590 1.00 0.00 H new ATOM 0 HB2 ARG A2054 6.932 0.633 -8.333 1.00 0.00 H new ATOM 0 HB3 ARG A2054 7.980 1.170 -7.035 1.00 0.00 H new ATOM 0 HG2 ARG A2054 8.345 -1.245 -6.427 1.00 0.00 H new ATOM 0 HG3 ARG A2054 7.436 -1.689 -7.858 1.00 0.00 H new ATOM 0 HD2 ARG A2054 9.034 -0.235 -9.221 1.00 0.00 H new ATOM 0 HD3 ARG A2054 9.995 -0.029 -7.770 1.00 0.00 H new ATOM 0 HE ARG A2054 9.474 -2.719 -8.982 1.00 0.00 H new ATOM 0 HH11 ARG A2054 11.689 -0.458 -7.321 1.00 0.00 H new ATOM 0 HH12 ARG A2054 13.083 -1.528 -7.507 1.00 0.00 H new ATOM 0 HH21 ARG A2054 11.304 -4.009 -9.296 1.00 0.00 H new ATOM 0 HH22 ARG A2054 12.862 -3.525 -8.619 1.00 0.00 H new ATOM 421 N ARG A2055 6.246 -0.793 -4.238 1.00 0.00 N ATOM 422 CA ARG A2055 6.533 -0.991 -2.792 1.00 0.00 C ATOM 423 C ARG A2055 7.981 -0.667 -2.391 1.00 0.00 C ATOM 424 O ARG A2055 8.203 0.015 -1.385 1.00 0.00 O ATOM 425 CB ARG A2055 6.163 -2.427 -2.372 1.00 0.00 C ATOM 426 CG ARG A2055 6.658 -2.856 -0.996 1.00 0.00 C ATOM 427 CD ARG A2055 6.100 -2.031 0.157 1.00 0.00 C ATOM 428 NE ARG A2055 6.793 -2.374 1.405 1.00 0.00 N ATOM 429 CZ ARG A2055 6.897 -1.584 2.477 1.00 0.00 C ATOM 430 NH1 ARG A2055 6.077 -0.546 2.629 1.00 0.00 N ATOM 431 NH2 ARG A2055 7.759 -1.892 3.435 1.00 0.00 N ATOM 0 H ARG A2055 5.762 -1.584 -4.664 1.00 0.00 H new ATOM 0 HA ARG A2055 5.912 -0.273 -2.256 1.00 0.00 H new ATOM 0 HB2 ARG A2055 5.078 -2.526 -2.396 1.00 0.00 H new ATOM 0 HB3 ARG A2055 6.562 -3.118 -3.114 1.00 0.00 H new ATOM 0 HG2 ARG A2055 6.396 -3.902 -0.839 1.00 0.00 H new ATOM 0 HG3 ARG A2055 7.746 -2.794 -0.979 1.00 0.00 H new ATOM 0 HD2 ARG A2055 6.220 -0.968 -0.054 1.00 0.00 H new ATOM 0 HD3 ARG A2055 5.031 -2.216 0.263 1.00 0.00 H new ATOM 0 HE ARG A2055 7.232 -3.293 1.458 1.00 0.00 H new ATOM 0 HH11 ARG A2055 5.365 -0.351 1.925 1.00 0.00 H new ATOM 0 HH12 ARG A2055 6.161 0.054 3.450 1.00 0.00 H new ATOM 0 HH21 ARG A2055 8.338 -2.728 3.351 1.00 0.00 H new ATOM 0 HH22 ARG A2055 7.844 -1.293 4.256 1.00 0.00 H new ATOM 445 N ALA A2056 8.936 -1.143 -3.171 1.00 0.00 N ATOM 446 CA ALA A2056 10.355 -0.888 -2.916 1.00 0.00 C ATOM 447 C ALA A2056 10.644 0.614 -2.836 1.00 0.00 C ATOM 448 O ALA A2056 11.402 1.068 -1.983 1.00 0.00 O ATOM 449 CB ALA A2056 11.199 -1.529 -4.008 1.00 0.00 C ATOM 0 H ALA A2056 8.758 -1.715 -3.996 1.00 0.00 H new ATOM 0 HA ALA A2056 10.614 -1.330 -1.954 1.00 0.00 H new ATOM 0 HB1 ALA A2056 12.254 -1.336 -3.813 1.00 0.00 H new ATOM 0 HB2 ALA A2056 11.023 -2.605 -4.020 1.00 0.00 H new ATOM 0 HB3 ALA A2056 10.925 -1.106 -4.975 1.00 0.00 H new ATOM 455 N GLU A2057 9.981 1.367 -3.686 1.00 0.00 N ATOM 456 CA GLU A2057 10.158 2.803 -3.759 1.00 0.00 C ATOM 457 C GLU A2057 9.290 3.455 -2.689 1.00 0.00 C ATOM 458 O GLU A2057 9.717 4.352 -1.983 1.00 0.00 O ATOM 459 CB GLU A2057 9.690 3.309 -5.132 1.00 0.00 C ATOM 460 CG GLU A2057 10.174 2.493 -6.324 1.00 0.00 C ATOM 461 CD GLU A2057 11.659 2.318 -6.380 1.00 0.00 C ATOM 462 OE1 GLU A2057 12.385 3.320 -6.444 1.00 0.00 O ATOM 463 OE2 GLU A2057 12.123 1.160 -6.387 1.00 0.00 O ATOM 0 H GLU A2057 9.300 0.999 -4.350 1.00 0.00 H new ATOM 0 HA GLU A2057 11.209 3.050 -3.610 1.00 0.00 H new ATOM 0 HB2 GLU A2057 8.600 3.327 -5.143 1.00 0.00 H new ATOM 0 HB3 GLU A2057 10.027 4.338 -5.256 1.00 0.00 H new ATOM 0 HG2 GLU A2057 9.704 1.510 -6.293 1.00 0.00 H new ATOM 0 HG3 GLU A2057 9.841 2.977 -7.242 1.00 0.00 H new ATOM 470 N LEU A2058 8.092 2.911 -2.564 1.00 0.00 N ATOM 471 CA LEU A2058 7.002 3.377 -1.711 1.00 0.00 C ATOM 472 C LEU A2058 7.432 3.684 -0.280 1.00 0.00 C ATOM 473 O LEU A2058 7.128 4.757 0.230 1.00 0.00 O ATOM 474 CB LEU A2058 5.862 2.315 -1.767 1.00 0.00 C ATOM 475 CG LEU A2058 4.552 2.533 -0.975 1.00 0.00 C ATOM 476 CD1 LEU A2058 4.695 2.189 0.499 1.00 0.00 C ATOM 477 CD2 LEU A2058 4.060 3.949 -1.144 1.00 0.00 C ATOM 0 H LEU A2058 7.833 2.076 -3.089 1.00 0.00 H new ATOM 0 HA LEU A2058 6.646 4.334 -2.092 1.00 0.00 H new ATOM 0 HB2 LEU A2058 5.588 2.190 -2.815 1.00 0.00 H new ATOM 0 HB3 LEU A2058 6.287 1.368 -1.434 1.00 0.00 H new ATOM 0 HG LEU A2058 3.813 1.847 -1.390 1.00 0.00 H new ATOM 0 HD11 LEU A2058 3.746 2.361 1.006 1.00 0.00 H new ATOM 0 HD12 LEU A2058 4.977 1.141 0.602 1.00 0.00 H new ATOM 0 HD13 LEU A2058 5.465 2.818 0.946 1.00 0.00 H new ATOM 0 HD21 LEU A2058 3.137 4.083 -0.579 1.00 0.00 H new ATOM 0 HD22 LEU A2058 4.815 4.643 -0.775 1.00 0.00 H new ATOM 0 HD23 LEU A2058 3.871 4.145 -2.199 1.00 0.00 H new ATOM 489 N GLU A2059 8.143 2.778 0.356 1.00 0.00 N ATOM 490 CA GLU A2059 8.507 2.987 1.754 1.00 0.00 C ATOM 491 C GLU A2059 9.471 4.171 1.922 1.00 0.00 C ATOM 492 O GLU A2059 9.391 4.937 2.885 1.00 0.00 O ATOM 493 CB GLU A2059 9.028 1.703 2.391 1.00 0.00 C ATOM 494 CG GLU A2059 9.374 1.864 3.853 1.00 0.00 C ATOM 495 CD GLU A2059 9.407 0.555 4.588 1.00 0.00 C ATOM 496 OE1 GLU A2059 10.444 -0.104 4.595 1.00 0.00 O ATOM 497 OE2 GLU A2059 8.358 0.148 5.161 1.00 0.00 O ATOM 0 H GLU A2059 8.478 1.906 -0.055 1.00 0.00 H new ATOM 0 HA GLU A2059 7.601 3.257 2.296 1.00 0.00 H new ATOM 0 HB2 GLU A2059 8.276 0.921 2.286 1.00 0.00 H new ATOM 0 HB3 GLU A2059 9.913 1.369 1.849 1.00 0.00 H new ATOM 0 HG2 GLU A2059 10.346 2.350 3.941 1.00 0.00 H new ATOM 0 HG3 GLU A2059 8.644 2.523 4.324 1.00 0.00 H new ATOM 504 N MET A2060 10.330 4.343 0.961 1.00 0.00 N ATOM 505 CA MET A2060 11.252 5.475 0.943 1.00 0.00 C ATOM 506 C MET A2060 10.483 6.738 0.560 1.00 0.00 C ATOM 507 O MET A2060 10.698 7.817 1.109 1.00 0.00 O ATOM 508 CB MET A2060 12.379 5.248 -0.073 1.00 0.00 C ATOM 509 CG MET A2060 13.254 4.036 0.209 1.00 0.00 C ATOM 510 SD MET A2060 14.560 3.812 -1.025 1.00 0.00 S ATOM 511 CE MET A2060 13.598 3.525 -2.514 1.00 0.00 C ATOM 0 H MET A2060 10.423 3.714 0.164 1.00 0.00 H new ATOM 0 HA MET A2060 11.693 5.581 1.934 1.00 0.00 H new ATOM 0 HB2 MET A2060 11.939 5.139 -1.064 1.00 0.00 H new ATOM 0 HB3 MET A2060 13.010 6.136 -0.100 1.00 0.00 H new ATOM 0 HG2 MET A2060 13.706 4.142 1.195 1.00 0.00 H new ATOM 0 HG3 MET A2060 12.631 3.142 0.238 1.00 0.00 H new ATOM 0 HE1 MET A2060 14.042 2.708 -3.082 1.00 0.00 H new ATOM 0 HE2 MET A2060 12.575 3.264 -2.242 1.00 0.00 H new ATOM 0 HE3 MET A2060 13.592 4.429 -3.123 1.00 0.00 H new ATOM 521 N TRP A2061 9.561 6.562 -0.357 1.00 0.00 N ATOM 522 CA TRP A2061 8.727 7.621 -0.911 1.00 0.00 C ATOM 523 C TRP A2061 7.837 8.265 0.164 1.00 0.00 C ATOM 524 O TRP A2061 7.756 9.493 0.250 1.00 0.00 O ATOM 525 CB TRP A2061 7.883 7.023 -2.041 1.00 0.00 C ATOM 526 CG TRP A2061 7.040 7.993 -2.785 1.00 0.00 C ATOM 527 CD1 TRP A2061 7.446 8.820 -3.781 1.00 0.00 C ATOM 528 CD2 TRP A2061 5.637 8.213 -2.625 1.00 0.00 C ATOM 529 NE1 TRP A2061 6.391 9.548 -4.237 1.00 0.00 N ATOM 530 CE2 TRP A2061 5.269 9.198 -3.550 1.00 0.00 C ATOM 531 CE3 TRP A2061 4.658 7.675 -1.786 1.00 0.00 C ATOM 532 CZ2 TRP A2061 3.965 9.664 -3.666 1.00 0.00 C ATOM 533 CZ3 TRP A2061 3.367 8.135 -1.903 1.00 0.00 C ATOM 534 CH2 TRP A2061 3.030 9.119 -2.838 1.00 0.00 C ATOM 0 H TRP A2061 9.358 5.646 -0.757 1.00 0.00 H new ATOM 0 HA TRP A2061 9.362 8.416 -1.301 1.00 0.00 H new ATOM 0 HB2 TRP A2061 8.550 6.529 -2.748 1.00 0.00 H new ATOM 0 HB3 TRP A2061 7.237 6.252 -1.621 1.00 0.00 H new ATOM 0 HD1 TRP A2061 8.456 8.890 -4.156 1.00 0.00 H new ATOM 0 HE1 TRP A2061 6.434 10.247 -4.978 1.00 0.00 H new ATOM 0 HE3 TRP A2061 4.909 6.915 -1.061 1.00 0.00 H new ATOM 0 HZ2 TRP A2061 3.703 10.427 -4.384 1.00 0.00 H new ATOM 0 HZ3 TRP A2061 2.599 7.729 -1.261 1.00 0.00 H new ATOM 0 HH2 TRP A2061 2.006 9.454 -2.905 1.00 0.00 H new ATOM 545 N LEU A2062 7.192 7.432 0.986 1.00 0.00 N ATOM 546 CA LEU A2062 6.306 7.899 2.067 1.00 0.00 C ATOM 547 C LEU A2062 7.040 8.769 3.059 1.00 0.00 C ATOM 548 O LEU A2062 6.483 9.713 3.596 1.00 0.00 O ATOM 549 CB LEU A2062 5.661 6.730 2.815 1.00 0.00 C ATOM 550 CG LEU A2062 4.628 5.906 2.058 1.00 0.00 C ATOM 551 CD1 LEU A2062 4.152 4.761 2.926 1.00 0.00 C ATOM 552 CD2 LEU A2062 3.443 6.769 1.642 1.00 0.00 C ATOM 0 H LEU A2062 7.266 6.417 0.925 1.00 0.00 H new ATOM 0 HA LEU A2062 5.527 8.489 1.585 1.00 0.00 H new ATOM 0 HB2 LEU A2062 6.455 6.059 3.142 1.00 0.00 H new ATOM 0 HB3 LEU A2062 5.186 7.124 3.714 1.00 0.00 H new ATOM 0 HG LEU A2062 5.096 5.509 1.157 1.00 0.00 H new ATOM 0 HD11 LEU A2062 3.413 4.174 2.381 1.00 0.00 H new ATOM 0 HD12 LEU A2062 4.999 4.126 3.187 1.00 0.00 H new ATOM 0 HD13 LEU A2062 3.701 5.157 3.836 1.00 0.00 H new ATOM 0 HD21 LEU A2062 2.719 6.158 1.103 1.00 0.00 H new ATOM 0 HD22 LEU A2062 2.972 7.192 2.529 1.00 0.00 H new ATOM 0 HD23 LEU A2062 3.789 7.576 0.996 1.00 0.00 H new ATOM 564 N GLN A2063 8.293 8.463 3.281 1.00 0.00 N ATOM 565 CA GLN A2063 9.112 9.199 4.224 1.00 0.00 C ATOM 566 C GLN A2063 9.347 10.635 3.769 1.00 0.00 C ATOM 567 O GLN A2063 9.532 11.532 4.584 1.00 0.00 O ATOM 568 CB GLN A2063 10.416 8.472 4.453 1.00 0.00 C ATOM 569 CG GLN A2063 10.249 7.181 5.242 1.00 0.00 C ATOM 570 CD GLN A2063 11.534 6.403 5.367 1.00 0.00 C ATOM 571 OE1 GLN A2063 12.313 6.609 6.296 1.00 0.00 O ATOM 572 NE2 GLN A2063 11.735 5.471 4.480 1.00 0.00 N ATOM 0 H GLN A2063 8.779 7.697 2.815 1.00 0.00 H new ATOM 0 HA GLN A2063 8.575 9.255 5.171 1.00 0.00 H new ATOM 0 HB2 GLN A2063 10.873 8.246 3.490 1.00 0.00 H new ATOM 0 HB3 GLN A2063 11.103 9.130 4.985 1.00 0.00 H new ATOM 0 HG2 GLN A2063 9.873 7.415 6.238 1.00 0.00 H new ATOM 0 HG3 GLN A2063 9.498 6.558 4.756 1.00 0.00 H new ATOM 0 HE21 GLN A2063 11.064 5.333 3.724 1.00 0.00 H new ATOM 0 HE22 GLN A2063 12.564 4.879 4.541 1.00 0.00 H new ATOM 581 N GLY A2064 9.309 10.843 2.479 1.00 0.00 N ATOM 582 CA GLY A2064 9.460 12.173 1.935 1.00 0.00 C ATOM 583 C GLY A2064 8.118 12.806 1.617 1.00 0.00 C ATOM 584 O GLY A2064 8.045 13.953 1.173 1.00 0.00 O ATOM 0 H GLY A2064 9.175 10.110 1.783 1.00 0.00 H new ATOM 0 HA2 GLY A2064 9.998 12.799 2.648 1.00 0.00 H new ATOM 0 HA3 GLY A2064 10.065 12.129 1.029 1.00 0.00 H new ATOM 588 N HIS A2065 7.053 12.063 1.851 1.00 0.00 N ATOM 589 CA HIS A2065 5.701 12.529 1.579 1.00 0.00 C ATOM 590 C HIS A2065 4.764 12.164 2.721 1.00 0.00 C ATOM 591 O HIS A2065 3.989 11.215 2.609 1.00 0.00 O ATOM 592 CB HIS A2065 5.139 11.951 0.258 1.00 0.00 C ATOM 593 CG HIS A2065 5.806 12.441 -0.987 1.00 0.00 C ATOM 594 ND1 HIS A2065 6.860 11.806 -1.593 1.00 0.00 N ATOM 595 CD2 HIS A2065 5.525 13.516 -1.755 1.00 0.00 C ATOM 596 CE1 HIS A2065 7.188 12.496 -2.688 1.00 0.00 C ATOM 597 NE2 HIS A2065 6.400 13.551 -2.835 1.00 0.00 N ATOM 0 H HIS A2065 7.098 11.119 2.235 1.00 0.00 H new ATOM 0 HA HIS A2065 5.759 13.613 1.482 1.00 0.00 H new ATOM 0 HB2 HIS A2065 5.221 10.865 0.292 1.00 0.00 H new ATOM 0 HB3 HIS A2065 4.077 12.188 0.199 1.00 0.00 H new ATOM 0 HD1 HIS A2065 7.315 10.954 -1.264 1.00 0.00 H new ATOM 0 HD2 HIS A2065 4.743 14.235 -1.561 1.00 0.00 H new ATOM 0 HE1 HIS A2065 7.988 12.230 -3.363 1.00 0.00 H new ATOM 605 N PRO A2066 4.820 12.895 3.854 1.00 0.00 N ATOM 606 CA PRO A2066 3.957 12.620 5.019 1.00 0.00 C ATOM 607 C PRO A2066 2.475 12.907 4.723 1.00 0.00 C ATOM 608 O PRO A2066 1.588 12.560 5.511 1.00 0.00 O ATOM 609 CB PRO A2066 4.489 13.571 6.099 1.00 0.00 C ATOM 610 CG PRO A2066 5.174 14.661 5.348 1.00 0.00 C ATOM 611 CD PRO A2066 5.747 14.021 4.117 1.00 0.00 C ATOM 0 HA PRO A2066 3.991 11.571 5.313 1.00 0.00 H new ATOM 0 HB2 PRO A2066 3.679 13.964 6.713 1.00 0.00 H new ATOM 0 HB3 PRO A2066 5.179 13.060 6.770 1.00 0.00 H new ATOM 0 HG2 PRO A2066 4.473 15.453 5.085 1.00 0.00 H new ATOM 0 HG3 PRO A2066 5.959 15.117 5.952 1.00 0.00 H new ATOM 0 HD2 PRO A2066 5.780 14.718 3.280 1.00 0.00 H new ATOM 0 HD3 PRO A2066 6.766 13.672 4.282 1.00 0.00 H new ATOM 619 N GLU A2067 2.230 13.546 3.582 1.00 0.00 N ATOM 620 CA GLU A2067 0.888 13.857 3.106 1.00 0.00 C ATOM 621 C GLU A2067 0.183 12.582 2.651 1.00 0.00 C ATOM 622 O GLU A2067 -1.041 12.481 2.697 1.00 0.00 O ATOM 623 CB GLU A2067 0.963 14.821 1.922 1.00 0.00 C ATOM 624 CG GLU A2067 1.607 16.154 2.236 1.00 0.00 C ATOM 625 CD GLU A2067 1.714 17.039 1.019 1.00 0.00 C ATOM 626 OE1 GLU A2067 0.698 17.624 0.610 1.00 0.00 O ATOM 627 OE2 GLU A2067 2.815 17.165 0.440 1.00 0.00 O ATOM 0 H GLU A2067 2.968 13.866 2.955 1.00 0.00 H new ATOM 0 HA GLU A2067 0.331 14.315 3.924 1.00 0.00 H new ATOM 0 HB2 GLU A2067 1.521 14.344 1.116 1.00 0.00 H new ATOM 0 HB3 GLU A2067 -0.046 14.998 1.550 1.00 0.00 H new ATOM 0 HG2 GLU A2067 1.025 16.664 3.004 1.00 0.00 H new ATOM 0 HG3 GLU A2067 2.602 15.986 2.649 1.00 0.00 H new ATOM 634 N PHE A2068 0.958 11.615 2.239 1.00 0.00 N ATOM 635 CA PHE A2068 0.425 10.386 1.726 1.00 0.00 C ATOM 636 C PHE A2068 0.553 9.280 2.741 1.00 0.00 C ATOM 637 O PHE A2068 1.424 9.312 3.611 1.00 0.00 O ATOM 638 CB PHE A2068 1.114 9.980 0.417 1.00 0.00 C ATOM 639 CG PHE A2068 0.800 10.856 -0.773 1.00 0.00 C ATOM 640 CD1 PHE A2068 1.404 12.092 -0.930 1.00 0.00 C ATOM 641 CD2 PHE A2068 -0.084 10.419 -1.750 1.00 0.00 C ATOM 642 CE1 PHE A2068 1.131 12.880 -2.032 1.00 0.00 C ATOM 643 CE2 PHE A2068 -0.364 11.202 -2.853 1.00 0.00 C ATOM 644 CZ PHE A2068 0.244 12.434 -2.995 1.00 0.00 C ATOM 0 H PHE A2068 1.977 11.659 2.250 1.00 0.00 H new ATOM 0 HA PHE A2068 -0.632 10.552 1.518 1.00 0.00 H new ATOM 0 HB2 PHE A2068 2.192 9.984 0.576 1.00 0.00 H new ATOM 0 HB3 PHE A2068 0.830 8.955 0.178 1.00 0.00 H new ATOM 0 HD1 PHE A2068 2.098 12.445 -0.181 1.00 0.00 H new ATOM 0 HD2 PHE A2068 -0.559 9.455 -1.646 1.00 0.00 H new ATOM 0 HE1 PHE A2068 1.609 13.842 -2.141 1.00 0.00 H new ATOM 0 HE2 PHE A2068 -1.057 10.851 -3.603 1.00 0.00 H new ATOM 0 HZ PHE A2068 0.027 13.048 -3.857 1.00 0.00 H new ATOM 654 N ALA A2069 -0.334 8.344 2.644 1.00 0.00 N ATOM 655 CA ALA A2069 -0.349 7.165 3.461 1.00 0.00 C ATOM 656 C ALA A2069 -0.848 6.047 2.589 1.00 0.00 C ATOM 657 O ALA A2069 -1.404 6.319 1.524 1.00 0.00 O ATOM 658 CB ALA A2069 -1.275 7.361 4.654 1.00 0.00 C ATOM 0 H ALA A2069 -1.099 8.377 1.970 1.00 0.00 H new ATOM 0 HA ALA A2069 0.644 6.944 3.852 1.00 0.00 H new ATOM 0 HB1 ALA A2069 -1.277 6.459 5.265 1.00 0.00 H new ATOM 0 HB2 ALA A2069 -0.926 8.203 5.251 1.00 0.00 H new ATOM 0 HB3 ALA A2069 -2.286 7.562 4.300 1.00 0.00 H new ATOM 664 N VAL A2070 -0.648 4.825 2.988 1.00 0.00 N ATOM 665 CA VAL A2070 -1.107 3.707 2.207 1.00 0.00 C ATOM 666 C VAL A2070 -2.610 3.506 2.362 1.00 0.00 C ATOM 667 O VAL A2070 -3.203 3.886 3.388 1.00 0.00 O ATOM 668 CB VAL A2070 -0.345 2.397 2.527 1.00 0.00 C ATOM 669 CG1 VAL A2070 1.131 2.536 2.210 1.00 0.00 C ATOM 670 CG2 VAL A2070 -0.542 1.974 3.969 1.00 0.00 C ATOM 0 H VAL A2070 -0.169 4.574 3.853 1.00 0.00 H new ATOM 0 HA VAL A2070 -0.893 3.952 1.167 1.00 0.00 H new ATOM 0 HB VAL A2070 -0.762 1.616 1.891 1.00 0.00 H new ATOM 0 HG11 VAL A2070 1.643 1.602 2.444 1.00 0.00 H new ATOM 0 HG12 VAL A2070 1.256 2.763 1.151 1.00 0.00 H new ATOM 0 HG13 VAL A2070 1.557 3.343 2.807 1.00 0.00 H new ATOM 0 HG21 VAL A2070 0.007 1.051 4.156 1.00 0.00 H new ATOM 0 HG22 VAL A2070 -0.173 2.757 4.632 1.00 0.00 H new ATOM 0 HG23 VAL A2070 -1.603 1.809 4.158 1.00 0.00 H new ATOM 680 N ASP A2071 -3.217 2.969 1.330 1.00 0.00 N ATOM 681 CA ASP A2071 -4.646 2.687 1.310 1.00 0.00 C ATOM 682 C ASP A2071 -5.022 1.668 2.401 1.00 0.00 C ATOM 683 O ASP A2071 -4.444 0.567 2.469 1.00 0.00 O ATOM 684 CB ASP A2071 -5.058 2.174 -0.072 1.00 0.00 C ATOM 685 CG ASP A2071 -6.479 1.671 -0.127 1.00 0.00 C ATOM 686 OD1 ASP A2071 -7.433 2.470 -0.332 1.00 0.00 O ATOM 687 OD2 ASP A2071 -6.668 0.467 0.021 1.00 0.00 O ATOM 0 H ASP A2071 -2.735 2.711 0.469 1.00 0.00 H new ATOM 0 HA ASP A2071 -5.184 3.612 1.518 1.00 0.00 H new ATOM 0 HB2 ASP A2071 -4.936 2.976 -0.800 1.00 0.00 H new ATOM 0 HB3 ASP A2071 -4.384 1.370 -0.368 1.00 0.00 H new ATOM 692 N PRO A2072 -5.988 2.016 3.280 1.00 0.00 N ATOM 693 CA PRO A2072 -6.392 1.164 4.403 1.00 0.00 C ATOM 694 C PRO A2072 -7.087 -0.129 3.981 1.00 0.00 C ATOM 695 O PRO A2072 -7.165 -1.082 4.763 1.00 0.00 O ATOM 696 CB PRO A2072 -7.354 2.035 5.213 1.00 0.00 C ATOM 697 CG PRO A2072 -7.166 3.421 4.699 1.00 0.00 C ATOM 698 CD PRO A2072 -6.748 3.283 3.274 1.00 0.00 C ATOM 0 HA PRO A2072 -5.515 0.834 4.959 1.00 0.00 H new ATOM 0 HB2 PRO A2072 -8.385 1.705 5.084 1.00 0.00 H new ATOM 0 HB3 PRO A2072 -7.132 1.978 6.279 1.00 0.00 H new ATOM 0 HG2 PRO A2072 -8.089 3.995 4.780 1.00 0.00 H new ATOM 0 HG3 PRO A2072 -6.409 3.951 5.277 1.00 0.00 H new ATOM 0 HD2 PRO A2072 -7.606 3.238 2.603 1.00 0.00 H new ATOM 0 HD3 PRO A2072 -6.133 4.122 2.949 1.00 0.00 H new ATOM 706 N ARG A2073 -7.573 -0.175 2.765 1.00 0.00 N ATOM 707 CA ARG A2073 -8.246 -1.358 2.250 1.00 0.00 C ATOM 708 C ARG A2073 -7.195 -2.386 1.910 1.00 0.00 C ATOM 709 O ARG A2073 -7.359 -3.582 2.167 1.00 0.00 O ATOM 710 CB ARG A2073 -9.055 -0.992 1.028 1.00 0.00 C ATOM 711 CG ARG A2073 -10.128 0.030 1.310 1.00 0.00 C ATOM 712 CD ARG A2073 -10.354 0.930 0.103 1.00 0.00 C ATOM 713 NE ARG A2073 -10.625 0.178 -1.123 1.00 0.00 N ATOM 714 CZ ARG A2073 -9.914 0.273 -2.254 1.00 0.00 C ATOM 715 NH1 ARG A2073 -8.791 1.007 -2.300 1.00 0.00 N ATOM 716 NH2 ARG A2073 -10.302 -0.398 -3.335 1.00 0.00 N ATOM 0 H ARG A2073 -7.518 0.598 2.102 1.00 0.00 H new ATOM 0 HA ARG A2073 -8.928 -1.767 2.995 1.00 0.00 H new ATOM 0 HB2 ARG A2073 -8.386 -0.604 0.260 1.00 0.00 H new ATOM 0 HB3 ARG A2073 -9.517 -1.892 0.623 1.00 0.00 H new ATOM 0 HG2 ARG A2073 -11.058 -0.476 1.570 1.00 0.00 H new ATOM 0 HG3 ARG A2073 -9.842 0.635 2.171 1.00 0.00 H new ATOM 0 HD2 ARG A2073 -11.190 1.599 0.306 1.00 0.00 H new ATOM 0 HD3 ARG A2073 -9.475 1.556 -0.047 1.00 0.00 H new ATOM 0 HE ARG A2073 -11.415 -0.467 -1.116 1.00 0.00 H new ATOM 0 HH11 ARG A2073 -8.470 1.501 -1.467 1.00 0.00 H new ATOM 0 HH12 ARG A2073 -8.259 1.071 -3.168 1.00 0.00 H new ATOM 0 HH21 ARG A2073 -11.138 -0.982 -3.300 1.00 0.00 H new ATOM 0 HH22 ARG A2073 -9.764 -0.329 -4.199 1.00 0.00 H new ATOM 730 N PHE A2074 -6.082 -1.905 1.369 1.00 0.00 N ATOM 731 CA PHE A2074 -4.948 -2.755 1.122 1.00 0.00 C ATOM 732 C PHE A2074 -4.424 -3.266 2.453 1.00 0.00 C ATOM 733 O PHE A2074 -4.076 -4.440 2.586 1.00 0.00 O ATOM 734 CB PHE A2074 -3.831 -2.029 0.347 1.00 0.00 C ATOM 735 CG PHE A2074 -2.655 -2.932 0.065 1.00 0.00 C ATOM 736 CD1 PHE A2074 -2.698 -3.824 -0.995 1.00 0.00 C ATOM 737 CD2 PHE A2074 -1.531 -2.922 0.881 1.00 0.00 C ATOM 738 CE1 PHE A2074 -1.646 -4.681 -1.241 1.00 0.00 C ATOM 739 CE2 PHE A2074 -0.480 -3.782 0.644 1.00 0.00 C ATOM 740 CZ PHE A2074 -0.538 -4.663 -0.419 1.00 0.00 C ATOM 0 H PHE A2074 -5.951 -0.931 1.097 1.00 0.00 H new ATOM 0 HA PHE A2074 -5.271 -3.587 0.497 1.00 0.00 H new ATOM 0 HB2 PHE A2074 -4.230 -1.651 -0.594 1.00 0.00 H new ATOM 0 HB3 PHE A2074 -3.495 -1.165 0.921 1.00 0.00 H new ATOM 0 HD1 PHE A2074 -3.567 -3.848 -1.636 1.00 0.00 H new ATOM 0 HD2 PHE A2074 -1.480 -2.233 1.711 1.00 0.00 H new ATOM 0 HE1 PHE A2074 -1.689 -5.365 -2.076 1.00 0.00 H new ATOM 0 HE2 PHE A2074 0.387 -3.767 1.288 1.00 0.00 H new ATOM 0 HZ PHE A2074 0.284 -5.338 -0.606 1.00 0.00 H new ATOM 750 N LEU A2075 -4.398 -2.383 3.446 1.00 0.00 N ATOM 751 CA LEU A2075 -3.994 -2.755 4.793 1.00 0.00 C ATOM 752 C LEU A2075 -4.883 -3.844 5.348 1.00 0.00 C ATOM 753 O LEU A2075 -4.400 -4.755 5.973 1.00 0.00 O ATOM 754 CB LEU A2075 -3.964 -1.553 5.743 1.00 0.00 C ATOM 755 CG LEU A2075 -2.882 -0.509 5.474 1.00 0.00 C ATOM 756 CD1 LEU A2075 -3.001 0.637 6.463 1.00 0.00 C ATOM 757 CD2 LEU A2075 -1.499 -1.144 5.560 1.00 0.00 C ATOM 0 H LEU A2075 -4.654 -1.401 3.340 1.00 0.00 H new ATOM 0 HA LEU A2075 -2.977 -3.139 4.719 1.00 0.00 H new ATOM 0 HB2 LEU A2075 -4.935 -1.059 5.702 1.00 0.00 H new ATOM 0 HB3 LEU A2075 -3.838 -1.923 6.760 1.00 0.00 H new ATOM 0 HG LEU A2075 -3.019 -0.115 4.467 1.00 0.00 H new ATOM 0 HD11 LEU A2075 -2.224 1.374 6.261 1.00 0.00 H new ATOM 0 HD12 LEU A2075 -3.980 1.105 6.362 1.00 0.00 H new ATOM 0 HD13 LEU A2075 -2.884 0.256 7.477 1.00 0.00 H new ATOM 0 HD21 LEU A2075 -0.739 -0.388 5.366 1.00 0.00 H new ATOM 0 HD22 LEU A2075 -1.351 -1.560 6.557 1.00 0.00 H new ATOM 0 HD23 LEU A2075 -1.417 -1.939 4.819 1.00 0.00 H new ATOM 769 N ALA A2076 -6.173 -3.766 5.069 1.00 0.00 N ATOM 770 CA ALA A2076 -7.128 -4.781 5.500 1.00 0.00 C ATOM 771 C ALA A2076 -6.741 -6.164 4.946 1.00 0.00 C ATOM 772 O ALA A2076 -6.803 -7.179 5.653 1.00 0.00 O ATOM 773 CB ALA A2076 -8.530 -4.391 5.076 1.00 0.00 C ATOM 0 H ALA A2076 -6.590 -3.001 4.539 1.00 0.00 H new ATOM 0 HA ALA A2076 -7.106 -4.845 6.588 1.00 0.00 H new ATOM 0 HB1 ALA A2076 -9.235 -5.156 5.403 1.00 0.00 H new ATOM 0 HB2 ALA A2076 -8.795 -3.436 5.529 1.00 0.00 H new ATOM 0 HB3 ALA A2076 -8.570 -4.301 3.990 1.00 0.00 H new ATOM 779 N TYR A2077 -6.319 -6.194 3.690 1.00 0.00 N ATOM 780 CA TYR A2077 -5.819 -7.422 3.082 1.00 0.00 C ATOM 781 C TYR A2077 -4.479 -7.818 3.674 1.00 0.00 C ATOM 782 O TYR A2077 -4.188 -8.994 3.852 1.00 0.00 O ATOM 783 CB TYR A2077 -5.684 -7.290 1.567 1.00 0.00 C ATOM 784 CG TYR A2077 -6.968 -7.474 0.815 1.00 0.00 C ATOM 785 CD1 TYR A2077 -7.350 -8.739 0.399 1.00 0.00 C ATOM 786 CD2 TYR A2077 -7.795 -6.407 0.513 1.00 0.00 C ATOM 787 CE1 TYR A2077 -8.513 -8.940 -0.297 1.00 0.00 C ATOM 788 CE2 TYR A2077 -8.969 -6.601 -0.185 1.00 0.00 C ATOM 789 CZ TYR A2077 -9.319 -7.876 -0.589 1.00 0.00 C ATOM 790 OH TYR A2077 -10.493 -8.080 -1.294 1.00 0.00 O ATOM 0 H TYR A2077 -6.312 -5.383 3.071 1.00 0.00 H new ATOM 0 HA TYR A2077 -6.552 -8.200 3.298 1.00 0.00 H new ATOM 0 HB2 TYR A2077 -5.278 -6.305 1.335 1.00 0.00 H new ATOM 0 HB3 TYR A2077 -4.961 -8.025 1.213 1.00 0.00 H new ATOM 0 HD1 TYR A2077 -6.718 -9.584 0.628 1.00 0.00 H new ATOM 0 HD2 TYR A2077 -7.519 -5.411 0.827 1.00 0.00 H new ATOM 0 HE1 TYR A2077 -8.791 -9.934 -0.613 1.00 0.00 H new ATOM 0 HE2 TYR A2077 -9.610 -5.763 -0.414 1.00 0.00 H new ATOM 0 HH TYR A2077 -10.952 -7.223 -1.419 1.00 0.00 H new ATOM 800 N MET A2078 -3.671 -6.835 3.990 1.00 0.00 N ATOM 801 CA MET A2078 -2.340 -7.077 4.523 1.00 0.00 C ATOM 802 C MET A2078 -2.397 -7.573 5.982 1.00 0.00 C ATOM 803 O MET A2078 -1.518 -8.309 6.424 1.00 0.00 O ATOM 804 CB MET A2078 -1.473 -5.817 4.409 1.00 0.00 C ATOM 805 CG MET A2078 -0.009 -6.048 4.744 1.00 0.00 C ATOM 806 SD MET A2078 0.972 -4.537 4.693 1.00 0.00 S ATOM 807 CE MET A2078 2.598 -5.204 5.075 1.00 0.00 C ATOM 0 H MET A2078 -3.910 -5.849 3.888 1.00 0.00 H new ATOM 0 HA MET A2078 -1.882 -7.865 3.925 1.00 0.00 H new ATOM 0 HB2 MET A2078 -1.547 -5.427 3.394 1.00 0.00 H new ATOM 0 HB3 MET A2078 -1.872 -5.051 5.074 1.00 0.00 H new ATOM 0 HG2 MET A2078 0.065 -6.489 5.738 1.00 0.00 H new ATOM 0 HG3 MET A2078 0.409 -6.770 4.042 1.00 0.00 H new ATOM 0 HE1 MET A2078 3.330 -4.396 5.084 1.00 0.00 H new ATOM 0 HE2 MET A2078 2.574 -5.683 6.054 1.00 0.00 H new ATOM 0 HE3 MET A2078 2.877 -5.938 4.319 1.00 0.00 H new