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 USER MOD Single : A2040 ASN : amide:sc= 0.416 K(o=0.42,f=-9.4!) USER MOD Single : A2041 LYS NZ :NH3+ 127:sc= 1.28 (180deg=0.508) USER MOD Single : A2045 THR OG1 : rot -10:sc= 0.922 USER MOD Single : A2060 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A2063 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A2065 HIS : no HE2:sc= 0.743 K(o=0.74,f=-2.3!) USER MOD Single : A2077 TYR OH : rot 180:sc= 0 USER MOD Single : A2078 MET CE :methyl 165:sc= -0.0646 (180deg=-0.415) USER MOD ----------------------------------------------------------------- ATOM 60 N LEU A2032 7.668 -6.651 -2.793 1.00 0.00 N ATOM 61 CA LEU A2032 8.380 -5.437 -3.205 1.00 0.00 C ATOM 62 C LEU A2032 7.937 -4.797 -4.551 1.00 0.00 C ATOM 63 O LEU A2032 7.864 -3.566 -4.646 1.00 0.00 O ATOM 64 CB LEU A2032 9.903 -5.657 -3.146 1.00 0.00 C ATOM 65 CG LEU A2032 10.477 -5.939 -1.751 1.00 0.00 C ATOM 66 CD1 LEU A2032 11.950 -6.270 -1.831 1.00 0.00 C ATOM 67 CD2 LEU A2032 10.265 -4.752 -0.837 1.00 0.00 C ATOM 0 HA LEU A2032 8.087 -4.686 -2.471 1.00 0.00 H new ATOM 0 HB2 LEU A2032 10.157 -6.491 -3.800 1.00 0.00 H new ATOM 0 HB3 LEU A2032 10.396 -4.773 -3.551 1.00 0.00 H new ATOM 0 HG LEU A2032 9.949 -6.799 -1.340 1.00 0.00 H new ATOM 0 HD11 LEU A2032 12.334 -6.466 -0.830 1.00 0.00 H new ATOM 0 HD12 LEU A2032 12.091 -7.154 -2.453 1.00 0.00 H new ATOM 0 HD13 LEU A2032 12.489 -5.429 -2.268 1.00 0.00 H new ATOM 0 HD21 LEU A2032 10.679 -4.972 0.147 1.00 0.00 H new ATOM 0 HD22 LEU A2032 10.765 -3.878 -1.254 1.00 0.00 H new ATOM 0 HD23 LEU A2032 9.198 -4.550 -0.745 1.00 0.00 H new ATOM 79 N GLU A2033 7.629 -5.587 -5.571 1.00 0.00 N ATOM 80 CA GLU A2033 7.300 -5.000 -6.882 1.00 0.00 C ATOM 81 C GLU A2033 5.840 -4.584 -6.982 1.00 0.00 C ATOM 82 O GLU A2033 5.463 -3.794 -7.855 1.00 0.00 O ATOM 83 CB GLU A2033 7.637 -5.939 -8.031 1.00 0.00 C ATOM 84 CG GLU A2033 9.069 -6.418 -8.061 1.00 0.00 C ATOM 85 CD GLU A2033 9.401 -7.103 -9.358 1.00 0.00 C ATOM 86 OE1 GLU A2033 8.914 -8.219 -9.607 1.00 0.00 O ATOM 87 OE2 GLU A2033 10.113 -6.489 -10.200 1.00 0.00 O ATOM 0 H GLU A2033 7.597 -6.606 -5.530 1.00 0.00 H new ATOM 0 HA GLU A2033 7.920 -4.107 -6.965 1.00 0.00 H new ATOM 0 HB2 GLU A2033 6.980 -6.807 -7.977 1.00 0.00 H new ATOM 0 HB3 GLU A2033 7.419 -5.432 -8.971 1.00 0.00 H new ATOM 0 HG2 GLU A2033 9.739 -5.571 -7.915 1.00 0.00 H new ATOM 0 HG3 GLU A2033 9.240 -7.105 -7.233 1.00 0.00 H new ATOM 94 N THR A2034 5.033 -5.090 -6.101 1.00 0.00 N ATOM 95 CA THR A2034 3.640 -4.727 -6.049 1.00 0.00 C ATOM 96 C THR A2034 3.490 -3.295 -5.521 1.00 0.00 C ATOM 97 O THR A2034 4.296 -2.841 -4.694 1.00 0.00 O ATOM 98 CB THR A2034 2.874 -5.763 -5.217 1.00 0.00 C ATOM 99 OG1 THR A2034 2.936 -7.039 -5.884 1.00 0.00 O ATOM 100 CG2 THR A2034 1.424 -5.390 -4.940 1.00 0.00 C ATOM 0 H THR A2034 5.317 -5.768 -5.394 1.00 0.00 H new ATOM 0 HA THR A2034 3.205 -4.734 -7.049 1.00 0.00 H new ATOM 0 HB THR A2034 3.359 -5.805 -4.242 1.00 0.00 H new ATOM 0 HG1 THR A2034 2.450 -7.707 -5.357 1.00 0.00 H new ATOM 0 HG21 THR A2034 0.954 -6.174 -4.347 1.00 0.00 H new ATOM 0 HG22 THR A2034 1.389 -4.449 -4.391 1.00 0.00 H new ATOM 0 HG23 THR A2034 0.890 -5.279 -5.884 1.00 0.00 H new ATOM 108 N ARG A2035 2.501 -2.596 -6.022 1.00 0.00 N ATOM 109 CA ARG A2035 2.311 -1.200 -5.731 1.00 0.00 C ATOM 110 C ARG A2035 1.390 -1.048 -4.551 1.00 0.00 C ATOM 111 O ARG A2035 0.270 -1.565 -4.564 1.00 0.00 O ATOM 112 CB ARG A2035 1.685 -0.456 -6.930 1.00 0.00 C ATOM 113 CG ARG A2035 2.482 -0.417 -8.245 1.00 0.00 C ATOM 114 CD ARG A2035 2.668 -1.786 -8.892 1.00 0.00 C ATOM 115 NE ARG A2035 3.022 -1.666 -10.299 1.00 0.00 N ATOM 116 CZ ARG A2035 3.807 -2.476 -11.004 1.00 0.00 C ATOM 117 NH1 ARG A2035 4.546 -3.409 -10.418 1.00 0.00 N ATOM 118 NH2 ARG A2035 3.895 -2.296 -12.308 1.00 0.00 N ATOM 0 H ARG A2035 1.799 -2.987 -6.650 1.00 0.00 H new ATOM 0 HA ARG A2035 3.290 -0.772 -5.516 1.00 0.00 H new ATOM 0 HB2 ARG A2035 0.717 -0.911 -7.138 1.00 0.00 H new ATOM 0 HB3 ARG A2035 1.494 0.572 -6.623 1.00 0.00 H new ATOM 0 HG2 ARG A2035 1.972 0.241 -8.949 1.00 0.00 H new ATOM 0 HG3 ARG A2035 3.462 0.020 -8.052 1.00 0.00 H new ATOM 0 HD2 ARG A2035 3.448 -2.336 -8.365 1.00 0.00 H new ATOM 0 HD3 ARG A2035 1.749 -2.364 -8.795 1.00 0.00 H new ATOM 0 HE ARG A2035 2.624 -0.872 -10.800 1.00 0.00 H new ATOM 0 HH11 ARG A2035 4.520 -3.518 -9.404 1.00 0.00 H new ATOM 0 HH12 ARG A2035 5.140 -4.018 -10.981 1.00 0.00 H new ATOM 0 HH21 ARG A2035 3.367 -1.547 -12.756 1.00 0.00 H new ATOM 0 HH22 ARG A2035 4.491 -2.906 -12.868 1.00 0.00 H new ATOM 132 N ILE A2036 1.855 -0.383 -3.534 1.00 0.00 N ATOM 133 CA ILE A2036 1.026 -0.129 -2.382 1.00 0.00 C ATOM 134 C ILE A2036 0.156 1.091 -2.653 1.00 0.00 C ATOM 135 O ILE A2036 0.678 2.177 -2.922 1.00 0.00 O ATOM 136 CB ILE A2036 1.868 0.104 -1.105 1.00 0.00 C ATOM 137 CG1 ILE A2036 2.755 -1.107 -0.827 1.00 0.00 C ATOM 138 CG2 ILE A2036 0.987 0.424 0.105 1.00 0.00 C ATOM 139 CD1 ILE A2036 2.012 -2.413 -0.624 1.00 0.00 C ATOM 0 H ILE A2036 2.801 -0.006 -3.474 1.00 0.00 H new ATOM 0 HA ILE A2036 0.405 -1.008 -2.210 1.00 0.00 H new ATOM 0 HB ILE A2036 2.504 0.972 -1.279 1.00 0.00 H new ATOM 0 HG12 ILE A2036 3.450 -1.227 -1.658 1.00 0.00 H new ATOM 0 HG13 ILE A2036 3.352 -0.904 0.062 1.00 0.00 H new ATOM 0 HG21 ILE A2036 1.616 0.581 0.981 1.00 0.00 H new ATOM 0 HG22 ILE A2036 0.410 1.327 -0.094 1.00 0.00 H new ATOM 0 HG23 ILE A2036 0.307 -0.408 0.290 1.00 0.00 H new ATOM 0 HD11 ILE A2036 2.728 -3.213 -0.433 1.00 0.00 H new ATOM 0 HD12 ILE A2036 1.337 -2.319 0.227 1.00 0.00 H new ATOM 0 HD13 ILE A2036 1.437 -2.647 -1.520 1.00 0.00 H new ATOM 151 N PRO A2037 -1.171 0.921 -2.635 1.00 0.00 N ATOM 152 CA PRO A2037 -2.087 2.022 -2.829 1.00 0.00 C ATOM 153 C PRO A2037 -2.019 2.995 -1.660 1.00 0.00 C ATOM 154 O PRO A2037 -2.212 2.619 -0.487 1.00 0.00 O ATOM 155 CB PRO A2037 -3.463 1.358 -2.907 1.00 0.00 C ATOM 156 CG PRO A2037 -3.303 0.050 -2.235 1.00 0.00 C ATOM 157 CD PRO A2037 -1.877 -0.359 -2.430 1.00 0.00 C ATOM 0 HA PRO A2037 -1.856 2.605 -3.720 1.00 0.00 H new ATOM 0 HB2 PRO A2037 -4.221 1.965 -2.412 1.00 0.00 H new ATOM 0 HB3 PRO A2037 -3.781 1.232 -3.942 1.00 0.00 H new ATOM 0 HG2 PRO A2037 -3.542 0.127 -1.174 1.00 0.00 H new ATOM 0 HG3 PRO A2037 -3.980 -0.690 -2.661 1.00 0.00 H new ATOM 0 HD2 PRO A2037 -1.492 -0.894 -1.562 1.00 0.00 H new ATOM 0 HD3 PRO A2037 -1.764 -1.021 -3.289 1.00 0.00 H new ATOM 165 N VAL A2038 -1.710 4.209 -1.969 1.00 0.00 N ATOM 166 CA VAL A2038 -1.588 5.242 -0.982 1.00 0.00 C ATOM 167 C VAL A2038 -2.510 6.372 -1.307 1.00 0.00 C ATOM 168 O VAL A2038 -2.853 6.591 -2.470 1.00 0.00 O ATOM 169 CB VAL A2038 -0.137 5.773 -0.830 1.00 0.00 C ATOM 170 CG1 VAL A2038 0.753 4.729 -0.181 1.00 0.00 C ATOM 171 CG2 VAL A2038 0.433 6.191 -2.182 1.00 0.00 C ATOM 0 H VAL A2038 -1.532 4.521 -2.924 1.00 0.00 H new ATOM 0 HA VAL A2038 -1.863 4.795 -0.027 1.00 0.00 H new ATOM 0 HB VAL A2038 -0.167 6.650 -0.184 1.00 0.00 H new ATOM 0 HG11 VAL A2038 1.765 5.123 -0.085 1.00 0.00 H new ATOM 0 HG12 VAL A2038 0.364 4.482 0.807 1.00 0.00 H new ATOM 0 HG13 VAL A2038 0.770 3.831 -0.799 1.00 0.00 H new ATOM 0 HG21 VAL A2038 1.450 6.559 -2.050 1.00 0.00 H new ATOM 0 HG22 VAL A2038 0.442 5.333 -2.854 1.00 0.00 H new ATOM 0 HG23 VAL A2038 -0.186 6.980 -2.610 1.00 0.00 H new ATOM 181 N ILE A2039 -2.928 7.067 -0.307 1.00 0.00 N ATOM 182 CA ILE A2039 -3.805 8.167 -0.483 1.00 0.00 C ATOM 183 C ILE A2039 -3.321 9.360 0.311 1.00 0.00 C ATOM 184 O ILE A2039 -2.831 9.219 1.437 1.00 0.00 O ATOM 185 CB ILE A2039 -5.275 7.802 -0.093 1.00 0.00 C ATOM 186 CG1 ILE A2039 -6.224 8.981 -0.373 1.00 0.00 C ATOM 187 CG2 ILE A2039 -5.366 7.354 1.372 1.00 0.00 C ATOM 188 CD1 ILE A2039 -7.680 8.690 -0.120 1.00 0.00 C ATOM 0 H ILE A2039 -2.668 6.885 0.662 1.00 0.00 H new ATOM 0 HA ILE A2039 -3.803 8.427 -1.542 1.00 0.00 H new ATOM 0 HB ILE A2039 -5.588 6.963 -0.714 1.00 0.00 H new ATOM 0 HG12 ILE A2039 -5.924 9.827 0.246 1.00 0.00 H new ATOM 0 HG13 ILE A2039 -6.104 9.288 -1.412 1.00 0.00 H new ATOM 0 HG21 ILE A2039 -6.400 7.107 1.613 1.00 0.00 H new ATOM 0 HG22 ILE A2039 -4.738 6.476 1.524 1.00 0.00 H new ATOM 0 HG23 ILE A2039 -5.025 8.160 2.021 1.00 0.00 H new ATOM 0 HD11 ILE A2039 -8.273 9.577 -0.344 1.00 0.00 H new ATOM 0 HD12 ILE A2039 -8.003 7.867 -0.758 1.00 0.00 H new ATOM 0 HD13 ILE A2039 -7.820 8.415 0.925 1.00 0.00 H new ATOM 200 N ASN A2040 -3.385 10.513 -0.307 1.00 0.00 N ATOM 201 CA ASN A2040 -3.109 11.762 0.368 1.00 0.00 C ATOM 202 C ASN A2040 -4.251 11.984 1.332 1.00 0.00 C ATOM 203 O ASN A2040 -5.370 12.233 0.904 1.00 0.00 O ATOM 204 CB ASN A2040 -3.037 12.918 -0.654 1.00 0.00 C ATOM 205 CG ASN A2040 -2.733 14.300 -0.052 1.00 0.00 C ATOM 206 OD1 ASN A2040 -3.078 14.613 1.094 1.00 0.00 O ATOM 207 ND2 ASN A2040 -2.126 15.142 -0.829 1.00 0.00 N ATOM 0 H ASN A2040 -3.630 10.615 -1.292 1.00 0.00 H new ATOM 0 HA ASN A2040 -2.152 11.728 0.889 1.00 0.00 H new ATOM 0 HB2 ASN A2040 -2.270 12.683 -1.392 1.00 0.00 H new ATOM 0 HB3 ASN A2040 -3.986 12.971 -1.187 1.00 0.00 H new ATOM 0 HD21 ASN A2040 -1.923 16.086 -0.499 1.00 0.00 H new ATOM 0 HD22 ASN A2040 -1.851 14.861 -1.770 1.00 0.00 H new ATOM 214 N LYS A2041 -3.967 11.878 2.607 1.00 0.00 N ATOM 215 CA LYS A2041 -4.983 11.945 3.649 1.00 0.00 C ATOM 216 C LYS A2041 -5.690 13.294 3.737 1.00 0.00 C ATOM 217 O LYS A2041 -6.800 13.387 4.254 1.00 0.00 O ATOM 218 CB LYS A2041 -4.411 11.534 4.999 1.00 0.00 C ATOM 219 CG LYS A2041 -3.202 12.315 5.450 1.00 0.00 C ATOM 220 CD LYS A2041 -2.748 11.793 6.786 1.00 0.00 C ATOM 221 CE LYS A2041 -1.499 12.498 7.315 1.00 0.00 C ATOM 222 NZ LYS A2041 -1.680 13.956 7.505 1.00 0.00 N ATOM 0 H LYS A2041 -3.020 11.742 2.962 1.00 0.00 H new ATOM 0 HA LYS A2041 -5.752 11.228 3.360 1.00 0.00 H new ATOM 0 HB2 LYS A2041 -5.192 11.637 5.753 1.00 0.00 H new ATOM 0 HB3 LYS A2041 -4.146 10.478 4.957 1.00 0.00 H new ATOM 0 HG2 LYS A2041 -2.400 12.222 4.718 1.00 0.00 H new ATOM 0 HG3 LYS A2041 -3.445 13.375 5.524 1.00 0.00 H new ATOM 0 HD2 LYS A2041 -3.556 11.909 7.508 1.00 0.00 H new ATOM 0 HD3 LYS A2041 -2.547 10.725 6.702 1.00 0.00 H new ATOM 0 HE2 LYS A2041 -1.213 12.048 8.266 1.00 0.00 H new ATOM 0 HE3 LYS A2041 -0.675 12.329 6.622 1.00 0.00 H new ATOM 0 HZ1 LYS A2041 -1.406 14.217 8.474 1.00 0.00 H new ATOM 0 HZ2 LYS A2041 -1.084 14.471 6.826 1.00 0.00 H new ATOM 0 HZ3 LYS A2041 -2.678 14.205 7.349 1.00 0.00 H new ATOM 236 N VAL A2042 -5.065 14.324 3.230 1.00 0.00 N ATOM 237 CA VAL A2042 -5.659 15.639 3.261 1.00 0.00 C ATOM 238 C VAL A2042 -6.495 15.866 2.007 1.00 0.00 C ATOM 239 O VAL A2042 -7.676 16.216 2.084 1.00 0.00 O ATOM 240 CB VAL A2042 -4.586 16.753 3.383 1.00 0.00 C ATOM 241 CG1 VAL A2042 -5.229 18.136 3.401 1.00 0.00 C ATOM 242 CG2 VAL A2042 -3.745 16.548 4.630 1.00 0.00 C ATOM 0 H VAL A2042 -4.146 14.280 2.791 1.00 0.00 H new ATOM 0 HA VAL A2042 -6.298 15.690 4.143 1.00 0.00 H new ATOM 0 HB VAL A2042 -3.938 16.691 2.509 1.00 0.00 H new ATOM 0 HG11 VAL A2042 -4.453 18.897 3.487 1.00 0.00 H new ATOM 0 HG12 VAL A2042 -5.787 18.290 2.477 1.00 0.00 H new ATOM 0 HG13 VAL A2042 -5.907 18.211 4.251 1.00 0.00 H new ATOM 0 HG21 VAL A2042 -2.998 17.339 4.699 1.00 0.00 H new ATOM 0 HG22 VAL A2042 -4.387 16.577 5.511 1.00 0.00 H new ATOM 0 HG23 VAL A2042 -3.246 15.581 4.577 1.00 0.00 H new ATOM 252 N ASP A2043 -5.899 15.626 0.861 1.00 0.00 N ATOM 253 CA ASP A2043 -6.566 15.910 -0.409 1.00 0.00 C ATOM 254 C ASP A2043 -7.536 14.818 -0.834 1.00 0.00 C ATOM 255 O ASP A2043 -8.637 15.102 -1.313 1.00 0.00 O ATOM 256 CB ASP A2043 -5.558 16.141 -1.520 1.00 0.00 C ATOM 257 CG ASP A2043 -6.238 16.492 -2.825 1.00 0.00 C ATOM 258 OD1 ASP A2043 -6.583 17.677 -3.015 1.00 0.00 O ATOM 259 OD2 ASP A2043 -6.429 15.599 -3.682 1.00 0.00 O ATOM 0 H ASP A2043 -4.960 15.238 0.772 1.00 0.00 H new ATOM 0 HA ASP A2043 -7.143 16.819 -0.238 1.00 0.00 H new ATOM 0 HB2 ASP A2043 -4.879 16.945 -1.235 1.00 0.00 H new ATOM 0 HB3 ASP A2043 -4.952 15.245 -1.654 1.00 0.00 H new ATOM 264 N GLY A2044 -7.149 13.592 -0.638 1.00 0.00 N ATOM 265 CA GLY A2044 -7.946 12.497 -1.107 1.00 0.00 C ATOM 266 C GLY A2044 -7.394 11.947 -2.402 1.00 0.00 C ATOM 267 O GLY A2044 -8.099 11.289 -3.160 1.00 0.00 O ATOM 0 H GLY A2044 -6.289 13.325 -0.158 1.00 0.00 H new ATOM 0 HA2 GLY A2044 -7.970 11.710 -0.353 1.00 0.00 H new ATOM 0 HA3 GLY A2044 -8.974 12.827 -1.256 1.00 0.00 H new ATOM 271 N THR A2045 -6.137 12.246 -2.668 1.00 0.00 N ATOM 272 CA THR A2045 -5.479 11.748 -3.848 1.00 0.00 C ATOM 273 C THR A2045 -5.120 10.276 -3.632 1.00 0.00 C ATOM 274 O THR A2045 -4.163 9.976 -2.921 1.00 0.00 O ATOM 275 CB THR A2045 -4.178 12.529 -4.120 1.00 0.00 C ATOM 276 OG1 THR A2045 -4.426 13.941 -4.058 1.00 0.00 O ATOM 277 CG2 THR A2045 -3.611 12.180 -5.486 1.00 0.00 C ATOM 0 H THR A2045 -5.553 12.836 -2.075 1.00 0.00 H new ATOM 0 HA THR A2045 -6.152 11.866 -4.697 1.00 0.00 H new ATOM 0 HB THR A2045 -3.453 12.250 -3.355 1.00 0.00 H new ATOM 0 HG1 THR A2045 -5.392 14.102 -4.017 1.00 0.00 H new ATOM 0 HG21 THR A2045 -2.694 12.744 -5.654 1.00 0.00 H new ATOM 0 HG22 THR A2045 -3.394 11.113 -5.528 1.00 0.00 H new ATOM 0 HG23 THR A2045 -4.339 12.433 -6.257 1.00 0.00 H new ATOM 285 N LEU A2046 -5.909 9.386 -4.173 1.00 0.00 N ATOM 286 CA LEU A2046 -5.645 7.975 -4.053 1.00 0.00 C ATOM 287 C LEU A2046 -4.841 7.509 -5.250 1.00 0.00 C ATOM 288 O LEU A2046 -5.235 7.733 -6.398 1.00 0.00 O ATOM 289 CB LEU A2046 -6.952 7.183 -3.943 1.00 0.00 C ATOM 290 CG LEU A2046 -6.814 5.657 -3.858 1.00 0.00 C ATOM 291 CD1 LEU A2046 -6.092 5.226 -2.588 1.00 0.00 C ATOM 292 CD2 LEU A2046 -8.164 4.990 -3.957 1.00 0.00 C ATOM 0 H LEU A2046 -6.748 9.615 -4.706 1.00 0.00 H new ATOM 0 HA LEU A2046 -5.071 7.799 -3.143 1.00 0.00 H new ATOM 0 HB2 LEU A2046 -7.489 7.528 -3.059 1.00 0.00 H new ATOM 0 HB3 LEU A2046 -7.572 7.423 -4.807 1.00 0.00 H new ATOM 0 HG LEU A2046 -6.207 5.337 -4.705 1.00 0.00 H new ATOM 0 HD11 LEU A2046 -6.014 4.139 -2.565 1.00 0.00 H new ATOM 0 HD12 LEU A2046 -5.093 5.662 -2.572 1.00 0.00 H new ATOM 0 HD13 LEU A2046 -6.651 5.568 -1.717 1.00 0.00 H new ATOM 0 HD21 LEU A2046 -8.041 3.909 -3.894 1.00 0.00 H new ATOM 0 HD22 LEU A2046 -8.799 5.331 -3.139 1.00 0.00 H new ATOM 0 HD23 LEU A2046 -8.628 5.248 -4.909 1.00 0.00 H new ATOM 304 N LEU A2047 -3.725 6.906 -4.992 1.00 0.00 N ATOM 305 CA LEU A2047 -2.858 6.405 -6.024 1.00 0.00 C ATOM 306 C LEU A2047 -2.901 4.896 -6.015 1.00 0.00 C ATOM 307 O LEU A2047 -2.544 4.270 -5.015 1.00 0.00 O ATOM 308 CB LEU A2047 -1.415 6.888 -5.810 1.00 0.00 C ATOM 309 CG LEU A2047 -1.192 8.406 -5.785 1.00 0.00 C ATOM 310 CD1 LEU A2047 0.274 8.722 -5.539 1.00 0.00 C ATOM 311 CD2 LEU A2047 -1.657 9.046 -7.085 1.00 0.00 C ATOM 0 H LEU A2047 -3.380 6.742 -4.046 1.00 0.00 H new ATOM 0 HA LEU A2047 -3.202 6.781 -6.988 1.00 0.00 H new ATOM 0 HB2 LEU A2047 -1.055 6.476 -4.867 1.00 0.00 H new ATOM 0 HB3 LEU A2047 -0.794 6.466 -6.600 1.00 0.00 H new ATOM 0 HG LEU A2047 -1.784 8.821 -4.969 1.00 0.00 H new ATOM 0 HD11 LEU A2047 0.416 9.803 -5.524 1.00 0.00 H new ATOM 0 HD12 LEU A2047 0.581 8.303 -4.581 1.00 0.00 H new ATOM 0 HD13 LEU A2047 0.878 8.288 -6.335 1.00 0.00 H new ATOM 0 HD21 LEU A2047 -1.488 10.122 -7.042 1.00 0.00 H new ATOM 0 HD22 LEU A2047 -1.097 8.624 -7.919 1.00 0.00 H new ATOM 0 HD23 LEU A2047 -2.720 8.851 -7.227 1.00 0.00 H new ATOM 323 N VAL A2048 -3.371 4.326 -7.097 1.00 0.00 N ATOM 324 CA VAL A2048 -3.472 2.886 -7.248 1.00 0.00 C ATOM 325 C VAL A2048 -2.875 2.497 -8.581 1.00 0.00 C ATOM 326 O VAL A2048 -2.665 3.370 -9.437 1.00 0.00 O ATOM 327 CB VAL A2048 -4.958 2.379 -7.194 1.00 0.00 C ATOM 328 CG1 VAL A2048 -5.589 2.639 -5.839 1.00 0.00 C ATOM 329 CG2 VAL A2048 -5.803 3.019 -8.295 1.00 0.00 C ATOM 0 H VAL A2048 -3.699 4.849 -7.909 1.00 0.00 H new ATOM 0 HA VAL A2048 -2.935 2.426 -6.418 1.00 0.00 H new ATOM 0 HB VAL A2048 -4.931 1.302 -7.357 1.00 0.00 H new ATOM 0 HG11 VAL A2048 -6.616 2.275 -5.840 1.00 0.00 H new ATOM 0 HG12 VAL A2048 -5.021 2.120 -5.067 1.00 0.00 H new ATOM 0 HG13 VAL A2048 -5.584 3.710 -5.635 1.00 0.00 H new ATOM 0 HG21 VAL A2048 -6.826 2.648 -8.231 1.00 0.00 H new ATOM 0 HG22 VAL A2048 -5.802 4.102 -8.172 1.00 0.00 H new ATOM 0 HG23 VAL A2048 -5.385 2.764 -9.269 1.00 0.00 H new ATOM 339 N GLY A2049 -2.564 1.227 -8.739 1.00 0.00 N ATOM 340 CA GLY A2049 -2.076 0.725 -10.002 1.00 0.00 C ATOM 341 C GLY A2049 -0.742 1.316 -10.386 1.00 0.00 C ATOM 342 O GLY A2049 0.189 1.325 -9.589 1.00 0.00 O ATOM 0 H GLY A2049 -2.642 0.523 -8.005 1.00 0.00 H new ATOM 0 HA2 GLY A2049 -1.986 -0.360 -9.947 1.00 0.00 H new ATOM 0 HA3 GLY A2049 -2.805 0.945 -10.782 1.00 0.00 H new ATOM 346 N GLU A2050 -0.668 1.880 -11.573 1.00 0.00 N ATOM 347 CA GLU A2050 0.584 2.416 -12.074 1.00 0.00 C ATOM 348 C GLU A2050 0.787 3.842 -11.654 1.00 0.00 C ATOM 349 O GLU A2050 1.845 4.446 -11.898 1.00 0.00 O ATOM 350 CB GLU A2050 0.720 2.230 -13.582 1.00 0.00 C ATOM 351 CG GLU A2050 0.767 0.768 -14.002 1.00 0.00 C ATOM 352 CD GLU A2050 1.912 0.026 -13.353 1.00 0.00 C ATOM 353 OE1 GLU A2050 1.823 -0.299 -12.163 1.00 0.00 O ATOM 354 OE2 GLU A2050 2.934 -0.238 -14.009 1.00 0.00 O ATOM 0 H GLU A2050 -1.458 1.980 -12.210 1.00 0.00 H new ATOM 0 HA GLU A2050 1.387 1.838 -11.617 1.00 0.00 H new ATOM 0 HB2 GLU A2050 -0.118 2.718 -14.079 1.00 0.00 H new ATOM 0 HB3 GLU A2050 1.627 2.729 -13.923 1.00 0.00 H new ATOM 0 HG2 GLU A2050 -0.174 0.285 -13.737 1.00 0.00 H new ATOM 0 HG3 GLU A2050 0.863 0.706 -15.086 1.00 0.00 H new ATOM 361 N ASP A2051 -0.204 4.372 -11.005 1.00 0.00 N ATOM 362 CA ASP A2051 -0.133 5.697 -10.450 1.00 0.00 C ATOM 363 C ASP A2051 0.481 5.635 -9.077 1.00 0.00 C ATOM 364 O ASP A2051 0.827 6.655 -8.484 1.00 0.00 O ATOM 365 CB ASP A2051 -1.509 6.344 -10.408 1.00 0.00 C ATOM 366 CG ASP A2051 -1.959 6.847 -11.761 1.00 0.00 C ATOM 367 OD1 ASP A2051 -1.622 7.993 -12.118 1.00 0.00 O ATOM 368 OD2 ASP A2051 -2.655 6.106 -12.502 1.00 0.00 O ATOM 0 H ASP A2051 -1.092 3.898 -10.842 1.00 0.00 H new ATOM 0 HA ASP A2051 0.497 6.316 -11.089 1.00 0.00 H new ATOM 0 HB2 ASP A2051 -2.234 5.622 -10.034 1.00 0.00 H new ATOM 0 HB3 ASP A2051 -1.494 7.175 -9.703 1.00 0.00 H new ATOM 373 N ALA A2052 0.625 4.431 -8.584 1.00 0.00 N ATOM 374 CA ALA A2052 1.253 4.182 -7.327 1.00 0.00 C ATOM 375 C ALA A2052 2.622 3.567 -7.601 1.00 0.00 C ATOM 376 O ALA A2052 2.786 2.855 -8.609 1.00 0.00 O ATOM 377 CB ALA A2052 0.401 3.230 -6.495 1.00 0.00 C ATOM 0 H ALA A2052 0.301 3.588 -9.058 1.00 0.00 H new ATOM 0 HA ALA A2052 1.364 5.110 -6.767 1.00 0.00 H new ATOM 0 HB1 ALA A2052 0.889 3.047 -5.538 1.00 0.00 H new ATOM 0 HB2 ALA A2052 -0.579 3.675 -6.323 1.00 0.00 H new ATOM 0 HB3 ALA A2052 0.283 2.287 -7.028 1.00 0.00 H new ATOM 383 N PRO A2053 3.634 3.857 -6.777 1.00 0.00 N ATOM 384 CA PRO A2053 4.955 3.273 -6.941 1.00 0.00 C ATOM 385 C PRO A2053 5.000 1.852 -6.383 1.00 0.00 C ATOM 386 O PRO A2053 4.083 1.416 -5.660 1.00 0.00 O ATOM 387 CB PRO A2053 5.877 4.196 -6.108 1.00 0.00 C ATOM 388 CG PRO A2053 4.999 5.284 -5.568 1.00 0.00 C ATOM 389 CD PRO A2053 3.593 4.764 -5.623 1.00 0.00 C ATOM 0 HA PRO A2053 5.247 3.203 -7.989 1.00 0.00 H new ATOM 0 HB2 PRO A2053 6.354 3.643 -5.299 1.00 0.00 H new ATOM 0 HB3 PRO A2053 6.675 4.609 -6.725 1.00 0.00 H new ATOM 0 HG2 PRO A2053 5.279 5.537 -4.545 1.00 0.00 H new ATOM 0 HG3 PRO A2053 5.100 6.193 -6.160 1.00 0.00 H new ATOM 0 HD2 PRO A2053 3.317 4.242 -4.707 1.00 0.00 H new ATOM 0 HD3 PRO A2053 2.869 5.566 -5.763 1.00 0.00 H new ATOM 397 N ARG A2054 6.060 1.132 -6.695 1.00 0.00 N ATOM 398 CA ARG A2054 6.244 -0.207 -6.170 1.00 0.00 C ATOM 399 C ARG A2054 6.546 -0.083 -4.700 1.00 0.00 C ATOM 400 O ARG A2054 7.040 0.947 -4.268 1.00 0.00 O ATOM 401 CB ARG A2054 7.455 -0.869 -6.806 1.00 0.00 C ATOM 402 CG ARG A2054 7.413 -1.058 -8.299 1.00 0.00 C ATOM 403 CD ARG A2054 8.796 -1.452 -8.772 1.00 0.00 C ATOM 404 NE ARG A2054 8.875 -1.722 -10.202 1.00 0.00 N ATOM 405 CZ ARG A2054 9.868 -1.296 -11.001 1.00 0.00 C ATOM 406 NH1 ARG A2054 10.617 -0.247 -10.653 1.00 0.00 N ATOM 407 NH2 ARG A2054 10.024 -1.839 -12.193 1.00 0.00 N ATOM 0 H ARG A2054 6.808 1.452 -7.310 1.00 0.00 H new ATOM 0 HA ARG A2054 5.348 -0.794 -6.371 1.00 0.00 H new ATOM 0 HB2 ARG A2054 8.336 -0.274 -6.562 1.00 0.00 H new ATOM 0 HB3 ARG A2054 7.592 -1.846 -6.343 1.00 0.00 H new ATOM 0 HG2 ARG A2054 6.689 -1.828 -8.563 1.00 0.00 H new ATOM 0 HG3 ARG A2054 7.093 -0.138 -8.788 1.00 0.00 H new ATOM 0 HD2 ARG A2054 9.496 -0.654 -8.523 1.00 0.00 H new ATOM 0 HD3 ARG A2054 9.117 -2.339 -8.226 1.00 0.00 H new ATOM 0 HE ARG A2054 8.126 -2.271 -10.625 1.00 0.00 H new ATOM 0 HH11 ARG A2054 10.438 0.238 -9.774 1.00 0.00 H new ATOM 0 HH12 ARG A2054 11.368 0.069 -11.266 1.00 0.00 H new ATOM 0 HH21 ARG A2054 9.393 -2.578 -12.503 1.00 0.00 H new ATOM 0 HH22 ARG A2054 10.776 -1.520 -12.804 1.00 0.00 H new ATOM 421 N ARG A2055 6.294 -1.118 -3.949 1.00 0.00 N ATOM 422 CA ARG A2055 6.623 -1.150 -2.523 1.00 0.00 C ATOM 423 C ARG A2055 8.127 -0.853 -2.319 1.00 0.00 C ATOM 424 O ARG A2055 8.514 -0.143 -1.398 1.00 0.00 O ATOM 425 CB ARG A2055 6.276 -2.527 -1.937 1.00 0.00 C ATOM 426 CG ARG A2055 6.640 -2.677 -0.461 1.00 0.00 C ATOM 427 CD ARG A2055 5.715 -1.878 0.438 1.00 0.00 C ATOM 428 NE ARG A2055 6.267 -1.646 1.765 1.00 0.00 N ATOM 429 CZ ARG A2055 6.084 -2.387 2.872 1.00 0.00 C ATOM 430 NH1 ARG A2055 5.443 -3.558 2.828 1.00 0.00 N ATOM 431 NH2 ARG A2055 6.593 -1.957 4.024 1.00 0.00 N ATOM 0 H ARG A2055 5.855 -1.972 -4.294 1.00 0.00 H new ATOM 0 HA ARG A2055 6.040 -0.387 -2.008 1.00 0.00 H new ATOM 0 HB2 ARG A2055 5.207 -2.705 -2.058 1.00 0.00 H new ATOM 0 HB3 ARG A2055 6.794 -3.296 -2.510 1.00 0.00 H new ATOM 0 HG2 ARG A2055 6.596 -3.730 -0.182 1.00 0.00 H new ATOM 0 HG3 ARG A2055 7.668 -2.349 -0.306 1.00 0.00 H new ATOM 0 HD2 ARG A2055 5.501 -0.918 -0.032 1.00 0.00 H new ATOM 0 HD3 ARG A2055 4.766 -2.405 0.533 1.00 0.00 H new ATOM 0 HE ARG A2055 6.863 -0.824 1.867 1.00 0.00 H new ATOM 0 HH11 ARG A2055 5.080 -3.908 1.941 1.00 0.00 H new ATOM 0 HH12 ARG A2055 5.316 -4.102 3.681 1.00 0.00 H new ATOM 0 HH21 ARG A2055 7.111 -1.079 4.056 1.00 0.00 H new ATOM 0 HH22 ARG A2055 6.465 -2.505 4.875 1.00 0.00 H new ATOM 445 N ALA A2056 8.936 -1.363 -3.245 1.00 0.00 N ATOM 446 CA ALA A2056 10.392 -1.177 -3.251 1.00 0.00 C ATOM 447 C ALA A2056 10.793 0.291 -3.442 1.00 0.00 C ATOM 448 O ALA A2056 11.912 0.681 -3.134 1.00 0.00 O ATOM 449 CB ALA A2056 11.005 -2.003 -4.365 1.00 0.00 C ATOM 0 H ALA A2056 8.597 -1.926 -4.025 1.00 0.00 H new ATOM 0 HA ALA A2056 10.763 -1.502 -2.279 1.00 0.00 H new ATOM 0 HB1 ALA A2056 12.086 -1.864 -4.368 1.00 0.00 H new ATOM 0 HB2 ALA A2056 10.775 -3.056 -4.206 1.00 0.00 H new ATOM 0 HB3 ALA A2056 10.595 -1.683 -5.323 1.00 0.00 H new ATOM 455 N GLU A2057 9.894 1.083 -3.961 1.00 0.00 N ATOM 456 CA GLU A2057 10.164 2.490 -4.226 1.00 0.00 C ATOM 457 C GLU A2057 9.433 3.355 -3.198 1.00 0.00 C ATOM 458 O GLU A2057 9.913 4.414 -2.786 1.00 0.00 O ATOM 459 CB GLU A2057 9.652 2.816 -5.621 1.00 0.00 C ATOM 460 CG GLU A2057 10.156 1.848 -6.675 1.00 0.00 C ATOM 461 CD GLU A2057 9.471 2.011 -7.995 1.00 0.00 C ATOM 462 OE1 GLU A2057 8.240 2.207 -8.024 1.00 0.00 O ATOM 463 OE2 GLU A2057 10.130 1.881 -9.028 1.00 0.00 O ATOM 0 H GLU A2057 8.953 0.782 -4.215 1.00 0.00 H new ATOM 0 HA GLU A2057 11.234 2.689 -4.159 1.00 0.00 H new ATOM 0 HB2 GLU A2057 8.562 2.804 -5.615 1.00 0.00 H new ATOM 0 HB3 GLU A2057 9.958 3.828 -5.888 1.00 0.00 H new ATOM 0 HG2 GLU A2057 11.228 1.991 -6.808 1.00 0.00 H new ATOM 0 HG3 GLU A2057 10.012 0.827 -6.321 1.00 0.00 H new ATOM 470 N LEU A2058 8.292 2.845 -2.780 1.00 0.00 N ATOM 471 CA LEU A2058 7.353 3.494 -1.890 1.00 0.00 C ATOM 472 C LEU A2058 7.952 3.945 -0.567 1.00 0.00 C ATOM 473 O LEU A2058 7.692 5.054 -0.129 1.00 0.00 O ATOM 474 CB LEU A2058 6.235 2.543 -1.558 1.00 0.00 C ATOM 475 CG LEU A2058 5.163 3.127 -0.676 1.00 0.00 C ATOM 476 CD1 LEU A2058 4.056 3.761 -1.482 1.00 0.00 C ATOM 477 CD2 LEU A2058 4.682 2.126 0.335 1.00 0.00 C ATOM 0 H LEU A2058 7.979 1.918 -3.068 1.00 0.00 H new ATOM 0 HA LEU A2058 7.014 4.380 -2.428 1.00 0.00 H new ATOM 0 HB2 LEU A2058 5.778 2.200 -2.486 1.00 0.00 H new ATOM 0 HB3 LEU A2058 6.655 1.665 -1.066 1.00 0.00 H new ATOM 0 HG LEU A2058 5.603 3.942 -0.102 1.00 0.00 H new ATOM 0 HD11 LEU A2058 3.303 4.170 -0.808 1.00 0.00 H new ATOM 0 HD12 LEU A2058 4.466 4.562 -2.097 1.00 0.00 H new ATOM 0 HD13 LEU A2058 3.597 3.009 -2.125 1.00 0.00 H new ATOM 0 HD21 LEU A2058 3.909 2.579 0.956 1.00 0.00 H new ATOM 0 HD22 LEU A2058 4.272 1.257 -0.180 1.00 0.00 H new ATOM 0 HD23 LEU A2058 5.516 1.814 0.964 1.00 0.00 H new ATOM 489 N GLU A2059 8.718 3.080 0.071 1.00 0.00 N ATOM 490 CA GLU A2059 9.234 3.349 1.421 1.00 0.00 C ATOM 491 C GLU A2059 10.038 4.645 1.455 1.00 0.00 C ATOM 492 O GLU A2059 9.826 5.511 2.310 1.00 0.00 O ATOM 493 CB GLU A2059 10.115 2.210 1.888 1.00 0.00 C ATOM 494 CG GLU A2059 9.495 0.834 1.798 1.00 0.00 C ATOM 495 CD GLU A2059 8.309 0.645 2.709 1.00 0.00 C ATOM 496 OE1 GLU A2059 8.488 0.257 3.893 1.00 0.00 O ATOM 497 OE2 GLU A2059 7.180 0.841 2.269 1.00 0.00 O ATOM 0 H GLU A2059 9.003 2.180 -0.316 1.00 0.00 H new ATOM 0 HA GLU A2059 8.376 3.446 2.086 1.00 0.00 H new ATOM 0 HB2 GLU A2059 11.032 2.217 1.298 1.00 0.00 H new ATOM 0 HB3 GLU A2059 10.401 2.395 2.924 1.00 0.00 H new ATOM 0 HG2 GLU A2059 9.185 0.651 0.769 1.00 0.00 H new ATOM 0 HG3 GLU A2059 10.251 0.087 2.040 1.00 0.00 H new ATOM 504 N MET A2060 10.933 4.773 0.512 1.00 0.00 N ATOM 505 CA MET A2060 11.778 5.960 0.382 1.00 0.00 C ATOM 506 C MET A2060 10.952 7.152 -0.089 1.00 0.00 C ATOM 507 O MET A2060 11.210 8.298 0.298 1.00 0.00 O ATOM 508 CB MET A2060 12.934 5.696 -0.589 1.00 0.00 C ATOM 509 CG MET A2060 13.894 4.614 -0.116 1.00 0.00 C ATOM 510 SD MET A2060 15.200 4.256 -1.303 1.00 0.00 S ATOM 511 CE MET A2060 16.075 2.949 -0.434 1.00 0.00 C ATOM 0 H MET A2060 11.108 4.061 -0.197 1.00 0.00 H new ATOM 0 HA MET A2060 12.197 6.192 1.361 1.00 0.00 H new ATOM 0 HB2 MET A2060 12.525 5.409 -1.558 1.00 0.00 H new ATOM 0 HB3 MET A2060 13.489 6.622 -0.739 1.00 0.00 H new ATOM 0 HG2 MET A2060 14.344 4.924 0.827 1.00 0.00 H new ATOM 0 HG3 MET A2060 13.333 3.701 0.083 1.00 0.00 H new ATOM 0 HE1 MET A2060 16.919 2.613 -1.037 1.00 0.00 H new ATOM 0 HE2 MET A2060 16.439 3.328 0.521 1.00 0.00 H new ATOM 0 HE3 MET A2060 15.398 2.113 -0.258 1.00 0.00 H new ATOM 521 N TRP A2061 9.954 6.855 -0.891 1.00 0.00 N ATOM 522 CA TRP A2061 9.030 7.834 -1.453 1.00 0.00 C ATOM 523 C TRP A2061 8.198 8.498 -0.335 1.00 0.00 C ATOM 524 O TRP A2061 8.041 9.722 -0.308 1.00 0.00 O ATOM 525 CB TRP A2061 8.133 7.113 -2.477 1.00 0.00 C ATOM 526 CG TRP A2061 7.127 7.951 -3.187 1.00 0.00 C ATOM 527 CD1 TRP A2061 7.320 8.675 -4.321 1.00 0.00 C ATOM 528 CD2 TRP A2061 5.749 8.116 -2.836 1.00 0.00 C ATOM 529 NE1 TRP A2061 6.152 9.291 -4.686 1.00 0.00 N ATOM 530 CE2 TRP A2061 5.176 8.967 -3.790 1.00 0.00 C ATOM 531 CE3 TRP A2061 4.950 7.631 -1.799 1.00 0.00 C ATOM 532 CZ2 TRP A2061 3.840 9.342 -3.749 1.00 0.00 C ATOM 533 CZ3 TRP A2061 3.628 8.007 -1.757 1.00 0.00 C ATOM 534 CH2 TRP A2061 3.085 8.853 -2.726 1.00 0.00 C ATOM 0 H TRP A2061 9.751 5.899 -1.183 1.00 0.00 H new ATOM 0 HA TRP A2061 9.579 8.632 -1.953 1.00 0.00 H new ATOM 0 HB2 TRP A2061 8.775 6.646 -3.223 1.00 0.00 H new ATOM 0 HB3 TRP A2061 7.606 6.310 -1.962 1.00 0.00 H new ATOM 0 HD1 TRP A2061 8.255 8.753 -4.855 1.00 0.00 H new ATOM 0 HE1 TRP A2061 6.031 9.896 -5.499 1.00 0.00 H new ATOM 0 HE3 TRP A2061 5.361 6.975 -1.046 1.00 0.00 H new ATOM 0 HZ2 TRP A2061 3.416 9.995 -4.498 1.00 0.00 H new ATOM 0 HZ3 TRP A2061 2.998 7.641 -0.960 1.00 0.00 H new ATOM 0 HH2 TRP A2061 2.042 9.126 -2.663 1.00 0.00 H new ATOM 545 N LEU A2062 7.686 7.679 0.585 1.00 0.00 N ATOM 546 CA LEU A2062 6.895 8.135 1.742 1.00 0.00 C ATOM 547 C LEU A2062 7.637 9.166 2.590 1.00 0.00 C ATOM 548 O LEU A2062 7.019 10.056 3.179 1.00 0.00 O ATOM 549 CB LEU A2062 6.494 6.955 2.627 1.00 0.00 C ATOM 550 CG LEU A2062 5.541 5.934 2.010 1.00 0.00 C ATOM 551 CD1 LEU A2062 5.374 4.756 2.943 1.00 0.00 C ATOM 552 CD2 LEU A2062 4.187 6.565 1.719 1.00 0.00 C ATOM 0 H LEU A2062 7.807 6.667 0.552 1.00 0.00 H new ATOM 0 HA LEU A2062 6.004 8.611 1.333 1.00 0.00 H new ATOM 0 HB2 LEU A2062 7.401 6.434 2.932 1.00 0.00 H new ATOM 0 HB3 LEU A2062 6.032 7.349 3.532 1.00 0.00 H new ATOM 0 HG LEU A2062 5.968 5.589 1.068 1.00 0.00 H new ATOM 0 HD11 LEU A2062 4.693 4.032 2.496 1.00 0.00 H new ATOM 0 HD12 LEU A2062 6.343 4.286 3.113 1.00 0.00 H new ATOM 0 HD13 LEU A2062 4.966 5.100 3.893 1.00 0.00 H new ATOM 0 HD21 LEU A2062 3.525 5.819 1.280 1.00 0.00 H new ATOM 0 HD22 LEU A2062 3.751 6.936 2.647 1.00 0.00 H new ATOM 0 HD23 LEU A2062 4.314 7.393 1.022 1.00 0.00 H new ATOM 564 N GLN A2063 8.948 9.035 2.666 1.00 0.00 N ATOM 565 CA GLN A2063 9.762 9.919 3.455 1.00 0.00 C ATOM 566 C GLN A2063 9.696 11.356 2.915 1.00 0.00 C ATOM 567 O GLN A2063 9.745 12.327 3.683 1.00 0.00 O ATOM 568 CB GLN A2063 11.196 9.404 3.475 1.00 0.00 C ATOM 569 CG GLN A2063 12.068 10.093 4.489 1.00 0.00 C ATOM 570 CD GLN A2063 13.455 9.491 4.593 1.00 0.00 C ATOM 571 OE1 GLN A2063 14.385 9.897 3.893 1.00 0.00 O ATOM 572 NE2 GLN A2063 13.614 8.541 5.466 1.00 0.00 N ATOM 0 H GLN A2063 9.473 8.309 2.179 1.00 0.00 H new ATOM 0 HA GLN A2063 9.380 9.939 4.476 1.00 0.00 H new ATOM 0 HB2 GLN A2063 11.186 8.334 3.683 1.00 0.00 H new ATOM 0 HB3 GLN A2063 11.633 9.532 2.485 1.00 0.00 H new ATOM 0 HG2 GLN A2063 12.156 11.147 4.226 1.00 0.00 H new ATOM 0 HG3 GLN A2063 11.585 10.047 5.465 1.00 0.00 H new ATOM 0 HE21 GLN A2063 12.823 8.229 6.029 1.00 0.00 H new ATOM 0 HE22 GLN A2063 14.530 8.108 5.588 1.00 0.00 H new ATOM 581 N GLY A2064 9.534 11.480 1.608 1.00 0.00 N ATOM 582 CA GLY A2064 9.446 12.786 0.984 1.00 0.00 C ATOM 583 C GLY A2064 8.009 13.188 0.682 1.00 0.00 C ATOM 584 O GLY A2064 7.752 14.298 0.206 1.00 0.00 O ATOM 0 H GLY A2064 9.461 10.694 0.962 1.00 0.00 H new ATOM 0 HA2 GLY A2064 9.899 13.530 1.639 1.00 0.00 H new ATOM 0 HA3 GLY A2064 10.022 12.783 0.059 1.00 0.00 H new ATOM 588 N HIS A2065 7.078 12.298 0.965 1.00 0.00 N ATOM 589 CA HIS A2065 5.650 12.533 0.732 1.00 0.00 C ATOM 590 C HIS A2065 4.875 12.110 1.981 1.00 0.00 C ATOM 591 O HIS A2065 4.287 11.029 2.034 1.00 0.00 O ATOM 592 CB HIS A2065 5.140 11.753 -0.505 1.00 0.00 C ATOM 593 CG HIS A2065 5.799 12.130 -1.805 1.00 0.00 C ATOM 594 ND1 HIS A2065 7.012 11.634 -2.214 1.00 0.00 N ATOM 595 CD2 HIS A2065 5.387 12.966 -2.791 1.00 0.00 C ATOM 596 CE1 HIS A2065 7.304 12.162 -3.399 1.00 0.00 C ATOM 597 NE2 HIS A2065 6.347 12.982 -3.807 1.00 0.00 N ATOM 0 H HIS A2065 7.283 11.383 1.366 1.00 0.00 H new ATOM 0 HA HIS A2065 5.494 13.593 0.533 1.00 0.00 H new ATOM 0 HB2 HIS A2065 5.291 10.687 -0.333 1.00 0.00 H new ATOM 0 HB3 HIS A2065 4.066 11.911 -0.599 1.00 0.00 H new ATOM 0 HD1 HIS A2065 7.591 10.973 -1.697 1.00 0.00 H new ATOM 0 HD2 HIS A2065 4.465 13.529 -2.791 1.00 0.00 H new ATOM 0 HE1 HIS A2065 8.204 11.950 -3.956 1.00 0.00 H new ATOM 605 N PRO A2066 4.901 12.951 3.023 1.00 0.00 N ATOM 606 CA PRO A2066 4.344 12.612 4.342 1.00 0.00 C ATOM 607 C PRO A2066 2.818 12.580 4.417 1.00 0.00 C ATOM 608 O PRO A2066 2.257 12.063 5.386 1.00 0.00 O ATOM 609 CB PRO A2066 4.882 13.727 5.235 1.00 0.00 C ATOM 610 CG PRO A2066 5.038 14.884 4.318 1.00 0.00 C ATOM 611 CD PRO A2066 5.492 14.307 3.019 1.00 0.00 C ATOM 0 HA PRO A2066 4.632 11.600 4.625 1.00 0.00 H new ATOM 0 HB2 PRO A2066 4.193 13.954 6.048 1.00 0.00 H new ATOM 0 HB3 PRO A2066 5.832 13.449 5.691 1.00 0.00 H new ATOM 0 HG2 PRO A2066 4.097 15.421 4.201 1.00 0.00 H new ATOM 0 HG3 PRO A2066 5.766 15.597 4.706 1.00 0.00 H new ATOM 0 HD2 PRO A2066 5.140 14.896 2.172 1.00 0.00 H new ATOM 0 HD3 PRO A2066 6.579 14.272 2.953 1.00 0.00 H new ATOM 619 N GLU A2067 2.138 13.126 3.427 1.00 0.00 N ATOM 620 CA GLU A2067 0.686 13.181 3.496 1.00 0.00 C ATOM 621 C GLU A2067 0.032 11.980 2.863 1.00 0.00 C ATOM 622 O GLU A2067 -1.193 11.886 2.808 1.00 0.00 O ATOM 623 CB GLU A2067 0.136 14.472 2.914 1.00 0.00 C ATOM 624 CG GLU A2067 0.606 15.700 3.660 1.00 0.00 C ATOM 625 CD GLU A2067 0.320 15.595 5.139 1.00 0.00 C ATOM 626 OE1 GLU A2067 -0.847 15.450 5.519 1.00 0.00 O ATOM 627 OE2 GLU A2067 1.274 15.593 5.939 1.00 0.00 O ATOM 0 H GLU A2067 2.551 13.528 2.586 1.00 0.00 H new ATOM 0 HA GLU A2067 0.434 13.162 4.556 1.00 0.00 H new ATOM 0 HB2 GLU A2067 0.436 14.551 1.869 1.00 0.00 H new ATOM 0 HB3 GLU A2067 -0.953 14.437 2.931 1.00 0.00 H new ATOM 0 HG2 GLU A2067 1.677 15.833 3.504 1.00 0.00 H new ATOM 0 HG3 GLU A2067 0.112 16.584 3.255 1.00 0.00 H new ATOM 634 N PHE A2068 0.829 11.067 2.405 1.00 0.00 N ATOM 635 CA PHE A2068 0.314 9.869 1.808 1.00 0.00 C ATOM 636 C PHE A2068 0.354 8.725 2.789 1.00 0.00 C ATOM 637 O PHE A2068 1.395 8.418 3.369 1.00 0.00 O ATOM 638 CB PHE A2068 1.054 9.527 0.513 1.00 0.00 C ATOM 639 CG PHE A2068 0.734 10.456 -0.630 1.00 0.00 C ATOM 640 CD1 PHE A2068 1.364 11.684 -0.752 1.00 0.00 C ATOM 641 CD2 PHE A2068 -0.202 10.092 -1.583 1.00 0.00 C ATOM 642 CE1 PHE A2068 1.064 12.529 -1.801 1.00 0.00 C ATOM 643 CE2 PHE A2068 -0.506 10.934 -2.635 1.00 0.00 C ATOM 644 CZ PHE A2068 0.130 12.153 -2.746 1.00 0.00 C ATOM 0 H PHE A2068 1.847 11.127 2.432 1.00 0.00 H new ATOM 0 HA PHE A2068 -0.729 10.045 1.543 1.00 0.00 H new ATOM 0 HB2 PHE A2068 2.127 9.552 0.701 1.00 0.00 H new ATOM 0 HB3 PHE A2068 0.805 8.507 0.221 1.00 0.00 H new ATOM 0 HD1 PHE A2068 2.098 11.983 -0.018 1.00 0.00 H new ATOM 0 HD2 PHE A2068 -0.701 9.137 -1.503 1.00 0.00 H new ATOM 0 HE1 PHE A2068 1.560 13.485 -1.883 1.00 0.00 H new ATOM 0 HE2 PHE A2068 -1.241 10.638 -3.369 1.00 0.00 H new ATOM 0 HZ PHE A2068 -0.102 12.812 -3.570 1.00 0.00 H new ATOM 654 N ALA A2069 -0.781 8.122 2.990 1.00 0.00 N ATOM 655 CA ALA A2069 -0.924 7.009 3.887 1.00 0.00 C ATOM 656 C ALA A2069 -1.472 5.835 3.113 1.00 0.00 C ATOM 657 O ALA A2069 -2.021 6.020 2.031 1.00 0.00 O ATOM 658 CB ALA A2069 -1.850 7.376 5.042 1.00 0.00 C ATOM 0 H ALA A2069 -1.649 8.393 2.528 1.00 0.00 H new ATOM 0 HA ALA A2069 0.045 6.745 4.310 1.00 0.00 H new ATOM 0 HB1 ALA A2069 -1.949 6.523 5.714 1.00 0.00 H new ATOM 0 HB2 ALA A2069 -1.433 8.222 5.588 1.00 0.00 H new ATOM 0 HB3 ALA A2069 -2.831 7.645 4.650 1.00 0.00 H new ATOM 664 N VAL A2070 -1.304 4.655 3.642 1.00 0.00 N ATOM 665 CA VAL A2070 -1.762 3.434 2.996 1.00 0.00 C ATOM 666 C VAL A2070 -3.307 3.355 2.957 1.00 0.00 C ATOM 667 O VAL A2070 -3.995 3.775 3.907 1.00 0.00 O ATOM 668 CB VAL A2070 -1.148 2.169 3.686 1.00 0.00 C ATOM 669 CG1 VAL A2070 -1.545 2.078 5.154 1.00 0.00 C ATOM 670 CG2 VAL A2070 -1.513 0.884 2.944 1.00 0.00 C ATOM 0 H VAL A2070 -0.844 4.501 4.539 1.00 0.00 H new ATOM 0 HA VAL A2070 -1.412 3.458 1.964 1.00 0.00 H new ATOM 0 HB VAL A2070 -0.065 2.282 3.640 1.00 0.00 H new ATOM 0 HG11 VAL A2070 -1.099 1.187 5.597 1.00 0.00 H new ATOM 0 HG12 VAL A2070 -1.190 2.963 5.683 1.00 0.00 H new ATOM 0 HG13 VAL A2070 -2.630 2.019 5.234 1.00 0.00 H new ATOM 0 HG21 VAL A2070 -1.068 0.030 3.455 1.00 0.00 H new ATOM 0 HG22 VAL A2070 -2.597 0.770 2.925 1.00 0.00 H new ATOM 0 HG23 VAL A2070 -1.135 0.934 1.923 1.00 0.00 H new ATOM 680 N ASP A2071 -3.822 2.879 1.840 1.00 0.00 N ATOM 681 CA ASP A2071 -5.257 2.691 1.624 1.00 0.00 C ATOM 682 C ASP A2071 -5.853 1.645 2.598 1.00 0.00 C ATOM 683 O ASP A2071 -5.279 0.556 2.793 1.00 0.00 O ATOM 684 CB ASP A2071 -5.509 2.270 0.169 1.00 0.00 C ATOM 685 CG ASP A2071 -6.931 1.834 -0.075 1.00 0.00 C ATOM 686 OD1 ASP A2071 -7.825 2.696 -0.262 1.00 0.00 O ATOM 687 OD2 ASP A2071 -7.170 0.629 -0.061 1.00 0.00 O ATOM 0 H ASP A2071 -3.252 2.605 1.040 1.00 0.00 H new ATOM 0 HA ASP A2071 -5.756 3.640 1.822 1.00 0.00 H new ATOM 0 HB2 ASP A2071 -5.271 3.103 -0.492 1.00 0.00 H new ATOM 0 HB3 ASP A2071 -4.834 1.454 -0.091 1.00 0.00 H new ATOM 692 N PRO A2072 -7.011 1.963 3.221 1.00 0.00 N ATOM 693 CA PRO A2072 -7.669 1.082 4.194 1.00 0.00 C ATOM 694 C PRO A2072 -8.233 -0.212 3.582 1.00 0.00 C ATOM 695 O PRO A2072 -8.386 -1.223 4.286 1.00 0.00 O ATOM 696 CB PRO A2072 -8.799 1.947 4.760 1.00 0.00 C ATOM 697 CG PRO A2072 -9.080 2.943 3.691 1.00 0.00 C ATOM 698 CD PRO A2072 -7.759 3.228 3.040 1.00 0.00 C ATOM 0 HA PRO A2072 -6.958 0.731 4.942 1.00 0.00 H new ATOM 0 HB2 PRO A2072 -9.681 1.348 4.986 1.00 0.00 H new ATOM 0 HB3 PRO A2072 -8.499 2.435 5.687 1.00 0.00 H new ATOM 0 HG2 PRO A2072 -9.795 2.550 2.968 1.00 0.00 H new ATOM 0 HG3 PRO A2072 -9.515 3.852 4.108 1.00 0.00 H new ATOM 0 HD2 PRO A2072 -7.876 3.479 1.986 1.00 0.00 H new ATOM 0 HD3 PRO A2072 -7.250 4.068 3.513 1.00 0.00 H new ATOM 706 N ARG A2073 -8.502 -0.200 2.285 1.00 0.00 N ATOM 707 CA ARG A2073 -9.046 -1.366 1.609 1.00 0.00 C ATOM 708 C ARG A2073 -7.924 -2.370 1.420 1.00 0.00 C ATOM 709 O ARG A2073 -8.118 -3.580 1.547 1.00 0.00 O ATOM 710 CB ARG A2073 -9.642 -0.982 0.254 1.00 0.00 C ATOM 711 CG ARG A2073 -10.377 -2.100 -0.457 1.00 0.00 C ATOM 712 CD ARG A2073 -10.708 -1.715 -1.889 1.00 0.00 C ATOM 713 NE ARG A2073 -11.376 -0.411 -1.984 1.00 0.00 N ATOM 714 CZ ARG A2073 -12.447 -0.141 -2.734 1.00 0.00 C ATOM 715 NH1 ARG A2073 -13.074 -1.114 -3.396 1.00 0.00 N ATOM 716 NH2 ARG A2073 -12.898 1.104 -2.806 1.00 0.00 N ATOM 0 H ARG A2073 -8.352 0.607 1.679 1.00 0.00 H new ATOM 0 HA ARG A2073 -9.845 -1.798 2.211 1.00 0.00 H new ATOM 0 HB2 ARG A2073 -10.329 -0.149 0.398 1.00 0.00 H new ATOM 0 HB3 ARG A2073 -8.840 -0.625 -0.392 1.00 0.00 H new ATOM 0 HG2 ARG A2073 -9.765 -3.002 -0.452 1.00 0.00 H new ATOM 0 HG3 ARG A2073 -11.295 -2.335 0.081 1.00 0.00 H new ATOM 0 HD2 ARG A2073 -9.790 -1.692 -2.476 1.00 0.00 H new ATOM 0 HD3 ARG A2073 -11.349 -2.480 -2.328 1.00 0.00 H new ATOM 0 HE ARG A2073 -10.989 0.353 -1.430 1.00 0.00 H new ATOM 0 HH11 ARG A2073 -12.736 -2.074 -3.332 1.00 0.00 H new ATOM 0 HH12 ARG A2073 -13.891 -0.898 -3.966 1.00 0.00 H new ATOM 0 HH21 ARG A2073 -12.427 1.848 -2.290 1.00 0.00 H new ATOM 0 HH22 ARG A2073 -13.716 1.318 -3.377 1.00 0.00 H new ATOM 730 N PHE A2074 -6.739 -1.861 1.129 1.00 0.00 N ATOM 731 CA PHE A2074 -5.560 -2.697 1.031 1.00 0.00 C ATOM 732 C PHE A2074 -5.253 -3.319 2.385 1.00 0.00 C ATOM 733 O PHE A2074 -4.829 -4.472 2.474 1.00 0.00 O ATOM 734 CB PHE A2074 -4.351 -1.917 0.508 1.00 0.00 C ATOM 735 CG PHE A2074 -3.138 -2.784 0.298 1.00 0.00 C ATOM 736 CD1 PHE A2074 -3.038 -3.585 -0.828 1.00 0.00 C ATOM 737 CD2 PHE A2074 -2.108 -2.811 1.228 1.00 0.00 C ATOM 738 CE1 PHE A2074 -1.940 -4.396 -1.023 1.00 0.00 C ATOM 739 CE2 PHE A2074 -1.008 -3.620 1.035 1.00 0.00 C ATOM 740 CZ PHE A2074 -0.926 -4.414 -0.091 1.00 0.00 C ATOM 0 H PHE A2074 -6.570 -0.870 0.956 1.00 0.00 H new ATOM 0 HA PHE A2074 -5.768 -3.489 0.311 1.00 0.00 H new ATOM 0 HB2 PHE A2074 -4.615 -1.437 -0.434 1.00 0.00 H new ATOM 0 HB3 PHE A2074 -4.105 -1.123 1.213 1.00 0.00 H new ATOM 0 HD1 PHE A2074 -3.830 -3.574 -1.562 1.00 0.00 H new ATOM 0 HD2 PHE A2074 -2.169 -2.192 2.111 1.00 0.00 H new ATOM 0 HE1 PHE A2074 -1.875 -5.016 -1.905 1.00 0.00 H new ATOM 0 HE2 PHE A2074 -0.211 -3.632 1.764 1.00 0.00 H new ATOM 0 HZ PHE A2074 -0.066 -5.050 -0.241 1.00 0.00 H new ATOM 750 N LEU A2075 -5.501 -2.566 3.436 1.00 0.00 N ATOM 751 CA LEU A2075 -5.328 -3.064 4.789 1.00 0.00 C ATOM 752 C LEU A2075 -6.304 -4.208 5.066 1.00 0.00 C ATOM 753 O LEU A2075 -5.974 -5.162 5.786 1.00 0.00 O ATOM 754 CB LEU A2075 -5.489 -1.939 5.813 1.00 0.00 C ATOM 755 CG LEU A2075 -4.454 -0.814 5.740 1.00 0.00 C ATOM 756 CD1 LEU A2075 -4.737 0.236 6.794 1.00 0.00 C ATOM 757 CD2 LEU A2075 -3.043 -1.370 5.912 1.00 0.00 C ATOM 0 H LEU A2075 -5.825 -1.600 3.381 1.00 0.00 H new ATOM 0 HA LEU A2075 -4.314 -3.452 4.884 1.00 0.00 H new ATOM 0 HB2 LEU A2075 -6.480 -1.503 5.691 1.00 0.00 H new ATOM 0 HB3 LEU A2075 -5.453 -2.375 6.811 1.00 0.00 H new ATOM 0 HG LEU A2075 -4.524 -0.348 4.757 1.00 0.00 H new ATOM 0 HD11 LEU A2075 -3.991 1.028 6.728 1.00 0.00 H new ATOM 0 HD12 LEU A2075 -5.729 0.657 6.631 1.00 0.00 H new ATOM 0 HD13 LEU A2075 -4.694 -0.220 7.783 1.00 0.00 H new ATOM 0 HD21 LEU A2075 -2.322 -0.555 5.857 1.00 0.00 H new ATOM 0 HD22 LEU A2075 -2.961 -1.862 6.881 1.00 0.00 H new ATOM 0 HD23 LEU A2075 -2.837 -2.091 5.121 1.00 0.00 H new ATOM 769 N ALA A2076 -7.485 -4.129 4.465 1.00 0.00 N ATOM 770 CA ALA A2076 -8.474 -5.185 4.560 1.00 0.00 C ATOM 771 C ALA A2076 -7.965 -6.426 3.836 1.00 0.00 C ATOM 772 O ALA A2076 -8.099 -7.540 4.322 1.00 0.00 O ATOM 773 CB ALA A2076 -9.805 -4.731 3.983 1.00 0.00 C ATOM 0 H ALA A2076 -7.779 -3.332 3.901 1.00 0.00 H new ATOM 0 HA ALA A2076 -8.634 -5.428 5.610 1.00 0.00 H new ATOM 0 HB1 ALA A2076 -10.532 -5.539 4.065 1.00 0.00 H new ATOM 0 HB2 ALA A2076 -10.164 -3.863 4.536 1.00 0.00 H new ATOM 0 HB3 ALA A2076 -9.675 -4.465 2.934 1.00 0.00 H new ATOM 779 N TYR A2077 -7.325 -6.214 2.688 1.00 0.00 N ATOM 780 CA TYR A2077 -6.725 -7.302 1.921 1.00 0.00 C ATOM 781 C TYR A2077 -5.599 -7.984 2.685 1.00 0.00 C ATOM 782 O TYR A2077 -5.361 -9.188 2.515 1.00 0.00 O ATOM 783 CB TYR A2077 -6.263 -6.862 0.531 1.00 0.00 C ATOM 784 CG TYR A2077 -7.397 -6.596 -0.433 1.00 0.00 C ATOM 785 CD1 TYR A2077 -8.330 -7.588 -0.709 1.00 0.00 C ATOM 786 CD2 TYR A2077 -7.541 -5.368 -1.063 1.00 0.00 C ATOM 787 CE1 TYR A2077 -9.365 -7.366 -1.585 1.00 0.00 C ATOM 788 CE2 TYR A2077 -8.577 -5.140 -1.944 1.00 0.00 C ATOM 789 CZ TYR A2077 -9.486 -6.142 -2.200 1.00 0.00 C ATOM 790 OH TYR A2077 -10.512 -5.922 -3.088 1.00 0.00 O ATOM 0 H TYR A2077 -7.209 -5.292 2.267 1.00 0.00 H new ATOM 0 HA TYR A2077 -7.517 -8.036 1.772 1.00 0.00 H new ATOM 0 HB2 TYR A2077 -5.661 -5.958 0.628 1.00 0.00 H new ATOM 0 HB3 TYR A2077 -5.616 -7.633 0.112 1.00 0.00 H new ATOM 0 HD1 TYR A2077 -8.240 -8.550 -0.227 1.00 0.00 H new ATOM 0 HD2 TYR A2077 -6.831 -4.579 -0.860 1.00 0.00 H new ATOM 0 HE1 TYR A2077 -10.080 -8.149 -1.790 1.00 0.00 H new ATOM 0 HE2 TYR A2077 -8.675 -4.181 -2.431 1.00 0.00 H new ATOM 0 HH TYR A2077 -10.456 -5.006 -3.433 1.00 0.00 H new ATOM 800 N MET A2078 -4.893 -7.221 3.497 1.00 0.00 N ATOM 801 CA MET A2078 -3.853 -7.772 4.356 1.00 0.00 C ATOM 802 C MET A2078 -4.482 -8.753 5.356 1.00 0.00 C ATOM 803 O MET A2078 -3.972 -9.855 5.571 1.00 0.00 O ATOM 804 CB MET A2078 -3.108 -6.653 5.099 1.00 0.00 C ATOM 805 CG MET A2078 -1.959 -7.146 5.975 1.00 0.00 C ATOM 806 SD MET A2078 -0.681 -8.020 5.030 1.00 0.00 S ATOM 807 CE MET A2078 -0.105 -6.719 3.928 1.00 0.00 C ATOM 0 H MET A2078 -5.019 -6.212 3.583 1.00 0.00 H new ATOM 0 HA MET A2078 -3.129 -8.303 3.737 1.00 0.00 H new ATOM 0 HB2 MET A2078 -2.716 -5.945 4.369 1.00 0.00 H new ATOM 0 HB3 MET A2078 -3.818 -6.109 5.722 1.00 0.00 H new ATOM 0 HG2 MET A2078 -1.508 -6.296 6.488 1.00 0.00 H new ATOM 0 HG3 MET A2078 -2.353 -7.810 6.744 1.00 0.00 H new ATOM 0 HE1 MET A2078 0.843 -7.015 3.479 1.00 0.00 H new ATOM 0 HE2 MET A2078 -0.842 -6.555 3.142 1.00 0.00 H new ATOM 0 HE3 MET A2078 0.034 -5.798 4.494 1.00 0.00 H new