USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=7 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= -0.0133 K(o=-0.013,f=-8.5!) USER MOD Single : A2041 LYS NZ :NH3+ -167:sc=-0.00346 (180deg=-0.149) USER MOD Single : A2045 THR OG1 : rot 69:sc= 1.25 USER MOD Single : A2060 MET CE :methyl -161:sc= -0.119 (180deg=-0.532) USER MOD Single : A2063 GLN : amide:sc= -0.754 K(o=-0.75,f=-3.9!) USER MOD Single : A2065 HIS : no HE2:sc= 1.2 K(o=1.2,f=-4.7!) USER MOD Single : A2077 TYR OH : rot 180:sc= 0 USER MOD Single : A2078 MET CE :methyl 164:sc= 0 (180deg=-0.121) USER MOD ----------------------------------------------------------------- ATOM 60 N LEU A2032 7.631 -6.765 -2.520 1.00 0.00 N ATOM 61 CA LEU A2032 8.243 -5.473 -2.945 1.00 0.00 C ATOM 62 C LEU A2032 7.917 -4.971 -4.368 1.00 0.00 C ATOM 63 O LEU A2032 7.848 -3.752 -4.580 1.00 0.00 O ATOM 64 CB LEU A2032 9.758 -5.453 -2.691 1.00 0.00 C ATOM 65 CG LEU A2032 10.200 -5.617 -1.232 1.00 0.00 C ATOM 66 CD1 LEU A2032 11.706 -5.635 -1.130 1.00 0.00 C ATOM 67 CD2 LEU A2032 9.622 -4.510 -0.359 1.00 0.00 C ATOM 0 HA LEU A2032 7.744 -4.750 -2.300 1.00 0.00 H new ATOM 0 HB2 LEU A2032 10.215 -6.249 -3.279 1.00 0.00 H new ATOM 0 HB3 LEU A2032 10.156 -4.510 -3.066 1.00 0.00 H new ATOM 0 HG LEU A2032 9.817 -6.571 -0.871 1.00 0.00 H new ATOM 0 HD11 LEU A2032 11.999 -5.752 -0.087 1.00 0.00 H new ATOM 0 HD12 LEU A2032 12.100 -6.467 -1.713 1.00 0.00 H new ATOM 0 HD13 LEU A2032 12.108 -4.699 -1.517 1.00 0.00 H new ATOM 0 HD21 LEU A2032 9.951 -4.650 0.671 1.00 0.00 H new ATOM 0 HD22 LEU A2032 9.968 -3.542 -0.722 1.00 0.00 H new ATOM 0 HD23 LEU A2032 8.533 -4.545 -0.400 1.00 0.00 H new ATOM 79 N GLU A2033 7.706 -5.852 -5.325 1.00 0.00 N ATOM 80 CA GLU A2033 7.435 -5.414 -6.704 1.00 0.00 C ATOM 81 C GLU A2033 5.983 -5.020 -6.897 1.00 0.00 C ATOM 82 O GLU A2033 5.606 -4.503 -7.953 1.00 0.00 O ATOM 83 CB GLU A2033 7.801 -6.488 -7.718 1.00 0.00 C ATOM 84 CG GLU A2033 9.268 -6.830 -7.792 1.00 0.00 C ATOM 85 CD GLU A2033 9.534 -7.874 -8.840 1.00 0.00 C ATOM 86 OE1 GLU A2033 9.610 -7.533 -10.041 1.00 0.00 O ATOM 87 OE2 GLU A2033 9.667 -9.053 -8.493 1.00 0.00 O ATOM 0 H GLU A2033 7.714 -6.863 -5.190 1.00 0.00 H new ATOM 0 HA GLU A2033 8.062 -4.539 -6.873 1.00 0.00 H new ATOM 0 HB2 GLU A2033 7.245 -7.395 -7.479 1.00 0.00 H new ATOM 0 HB3 GLU A2033 7.471 -6.161 -8.704 1.00 0.00 H new ATOM 0 HG2 GLU A2033 9.842 -5.931 -8.017 1.00 0.00 H new ATOM 0 HG3 GLU A2033 9.609 -7.191 -6.822 1.00 0.00 H new ATOM 94 N THR A2034 5.182 -5.263 -5.893 1.00 0.00 N ATOM 95 CA THR A2034 3.782 -4.958 -5.943 1.00 0.00 C ATOM 96 C THR A2034 3.557 -3.420 -5.960 1.00 0.00 C ATOM 97 O THR A2034 4.464 -2.632 -5.606 1.00 0.00 O ATOM 98 CB THR A2034 3.034 -5.608 -4.735 1.00 0.00 C ATOM 99 OG1 THR A2034 1.652 -5.764 -5.051 1.00 0.00 O ATOM 100 CG2 THR A2034 3.143 -4.745 -3.488 1.00 0.00 C ATOM 0 H THR A2034 5.487 -5.681 -5.014 1.00 0.00 H new ATOM 0 HA THR A2034 3.374 -5.375 -6.864 1.00 0.00 H new ATOM 0 HB THR A2034 3.497 -6.576 -4.542 1.00 0.00 H new ATOM 0 HG1 THR A2034 1.187 -6.173 -4.292 1.00 0.00 H new ATOM 0 HG21 THR A2034 2.612 -5.225 -2.666 1.00 0.00 H new ATOM 0 HG22 THR A2034 4.193 -4.623 -3.220 1.00 0.00 H new ATOM 0 HG23 THR A2034 2.702 -3.767 -3.683 1.00 0.00 H new ATOM 108 N ARG A2035 2.371 -3.009 -6.370 1.00 0.00 N ATOM 109 CA ARG A2035 2.015 -1.606 -6.401 1.00 0.00 C ATOM 110 C ARG A2035 1.171 -1.329 -5.172 1.00 0.00 C ATOM 111 O ARG A2035 0.116 -1.961 -4.989 1.00 0.00 O ATOM 112 CB ARG A2035 1.180 -1.268 -7.658 1.00 0.00 C ATOM 113 CG ARG A2035 1.732 -1.807 -8.980 1.00 0.00 C ATOM 114 CD ARG A2035 3.153 -1.352 -9.264 1.00 0.00 C ATOM 115 NE ARG A2035 3.291 0.104 -9.397 1.00 0.00 N ATOM 116 CZ ARG A2035 4.313 0.708 -10.027 1.00 0.00 C ATOM 117 NH1 ARG A2035 5.267 -0.018 -10.606 1.00 0.00 N ATOM 118 NH2 ARG A2035 4.385 2.027 -10.058 1.00 0.00 N ATOM 0 H ARG A2035 1.632 -3.636 -6.689 1.00 0.00 H new ATOM 0 HA ARG A2035 2.921 -1.001 -6.421 1.00 0.00 H new ATOM 0 HB2 ARG A2035 0.172 -1.659 -7.519 1.00 0.00 H new ATOM 0 HB3 ARG A2035 1.094 -0.184 -7.735 1.00 0.00 H new ATOM 0 HG2 ARG A2035 1.703 -2.896 -8.961 1.00 0.00 H new ATOM 0 HG3 ARG A2035 1.084 -1.485 -9.795 1.00 0.00 H new ATOM 0 HD2 ARG A2035 3.803 -1.698 -8.460 1.00 0.00 H new ATOM 0 HD3 ARG A2035 3.500 -1.826 -10.182 1.00 0.00 H new ATOM 0 HE ARG A2035 2.567 0.693 -8.986 1.00 0.00 H new ATOM 0 HH11 ARG A2035 5.224 -1.037 -10.572 1.00 0.00 H new ATOM 0 HH12 ARG A2035 6.041 0.444 -11.083 1.00 0.00 H new ATOM 0 HH21 ARG A2035 3.664 2.588 -9.603 1.00 0.00 H new ATOM 0 HH22 ARG A2035 5.161 2.484 -10.536 1.00 0.00 H new ATOM 132 N ILE A2036 1.637 -0.473 -4.310 1.00 0.00 N ATOM 133 CA ILE A2036 0.873 -0.104 -3.134 1.00 0.00 C ATOM 134 C ILE A2036 -0.032 1.074 -3.425 1.00 0.00 C ATOM 135 O ILE A2036 0.453 2.143 -3.797 1.00 0.00 O ATOM 136 CB ILE A2036 1.788 0.261 -1.945 1.00 0.00 C ATOM 137 CG1 ILE A2036 2.652 -0.918 -1.564 1.00 0.00 C ATOM 138 CG2 ILE A2036 0.985 0.747 -0.735 1.00 0.00 C ATOM 139 CD1 ILE A2036 1.881 -2.160 -1.139 1.00 0.00 C ATOM 0 H ILE A2036 2.543 -0.012 -4.391 1.00 0.00 H new ATOM 0 HA ILE A2036 0.275 -0.975 -2.867 1.00 0.00 H new ATOM 0 HB ILE A2036 2.428 1.083 -2.265 1.00 0.00 H new ATOM 0 HG12 ILE A2036 3.288 -1.174 -2.411 1.00 0.00 H new ATOM 0 HG13 ILE A2036 3.311 -0.620 -0.749 1.00 0.00 H new ATOM 0 HG21 ILE A2036 1.667 0.993 0.079 1.00 0.00 H new ATOM 0 HG22 ILE A2036 0.413 1.633 -1.010 1.00 0.00 H new ATOM 0 HG23 ILE A2036 0.303 -0.039 -0.412 1.00 0.00 H new ATOM 0 HD11 ILE A2036 2.583 -2.954 -0.884 1.00 0.00 H new ATOM 0 HD12 ILE A2036 1.266 -1.927 -0.270 1.00 0.00 H new ATOM 0 HD13 ILE A2036 1.242 -2.490 -1.958 1.00 0.00 H new ATOM 151 N PRO A2037 -1.354 0.893 -3.283 1.00 0.00 N ATOM 152 CA PRO A2037 -2.289 1.981 -3.418 1.00 0.00 C ATOM 153 C PRO A2037 -2.076 2.959 -2.277 1.00 0.00 C ATOM 154 O PRO A2037 -2.037 2.561 -1.101 1.00 0.00 O ATOM 155 CB PRO A2037 -3.675 1.331 -3.300 1.00 0.00 C ATOM 156 CG PRO A2037 -3.448 -0.139 -3.368 1.00 0.00 C ATOM 157 CD PRO A2037 -2.024 -0.378 -2.971 1.00 0.00 C ATOM 0 HA PRO A2037 -2.174 2.524 -4.356 1.00 0.00 H new ATOM 0 HB2 PRO A2037 -4.157 1.608 -2.362 1.00 0.00 H new ATOM 0 HB3 PRO A2037 -4.331 1.662 -4.105 1.00 0.00 H new ATOM 0 HG2 PRO A2037 -4.129 -0.666 -2.700 1.00 0.00 H new ATOM 0 HG3 PRO A2037 -3.636 -0.513 -4.374 1.00 0.00 H new ATOM 0 HD2 PRO A2037 -1.940 -0.625 -1.913 1.00 0.00 H new ATOM 0 HD3 PRO A2037 -1.587 -1.207 -3.528 1.00 0.00 H new ATOM 165 N VAL A2038 -1.884 4.190 -2.607 1.00 0.00 N ATOM 166 CA VAL A2038 -1.638 5.201 -1.621 1.00 0.00 C ATOM 167 C VAL A2038 -2.683 6.271 -1.712 1.00 0.00 C ATOM 168 O VAL A2038 -3.232 6.525 -2.786 1.00 0.00 O ATOM 169 CB VAL A2038 -0.220 5.829 -1.742 1.00 0.00 C ATOM 170 CG1 VAL A2038 0.848 4.815 -1.390 1.00 0.00 C ATOM 171 CG2 VAL A2038 0.013 6.364 -3.139 1.00 0.00 C ATOM 0 H VAL A2038 -1.892 4.531 -3.568 1.00 0.00 H new ATOM 0 HA VAL A2038 -1.688 4.715 -0.647 1.00 0.00 H new ATOM 0 HB VAL A2038 -0.160 6.658 -1.037 1.00 0.00 H new ATOM 0 HG11 VAL A2038 1.832 5.276 -1.481 1.00 0.00 H new ATOM 0 HG12 VAL A2038 0.701 4.473 -0.365 1.00 0.00 H new ATOM 0 HG13 VAL A2038 0.781 3.965 -2.069 1.00 0.00 H new ATOM 0 HG21 VAL A2038 1.011 6.799 -3.200 1.00 0.00 H new ATOM 0 HG22 VAL A2038 -0.074 5.550 -3.859 1.00 0.00 H new ATOM 0 HG23 VAL A2038 -0.730 7.129 -3.364 1.00 0.00 H new ATOM 181 N ILE A2039 -2.961 6.881 -0.618 1.00 0.00 N ATOM 182 CA ILE A2039 -3.948 7.908 -0.559 1.00 0.00 C ATOM 183 C ILE A2039 -3.373 9.127 0.141 1.00 0.00 C ATOM 184 O ILE A2039 -2.632 9.000 1.127 1.00 0.00 O ATOM 185 CB ILE A2039 -5.253 7.407 0.148 1.00 0.00 C ATOM 186 CG1 ILE A2039 -6.318 8.516 0.210 1.00 0.00 C ATOM 187 CG2 ILE A2039 -4.957 6.837 1.539 1.00 0.00 C ATOM 188 CD1 ILE A2039 -7.636 8.080 0.817 1.00 0.00 C ATOM 0 H ILE A2039 -2.508 6.683 0.274 1.00 0.00 H new ATOM 0 HA ILE A2039 -4.226 8.185 -1.576 1.00 0.00 H new ATOM 0 HB ILE A2039 -5.659 6.595 -0.455 1.00 0.00 H new ATOM 0 HG12 ILE A2039 -5.923 9.351 0.789 1.00 0.00 H new ATOM 0 HG13 ILE A2039 -6.500 8.886 -0.799 1.00 0.00 H new ATOM 0 HG21 ILE A2039 -5.886 6.499 1.999 1.00 0.00 H new ATOM 0 HG22 ILE A2039 -4.270 5.996 1.449 1.00 0.00 H new ATOM 0 HG23 ILE A2039 -4.504 7.610 2.160 1.00 0.00 H new ATOM 0 HD11 ILE A2039 -8.330 8.921 0.823 1.00 0.00 H new ATOM 0 HD12 ILE A2039 -8.057 7.266 0.227 1.00 0.00 H new ATOM 0 HD13 ILE A2039 -7.471 7.739 1.839 1.00 0.00 H new ATOM 200 N ASN A2040 -3.638 10.288 -0.408 1.00 0.00 N ATOM 201 CA ASN A2040 -3.219 11.525 0.208 1.00 0.00 C ATOM 202 C ASN A2040 -4.185 11.794 1.344 1.00 0.00 C ATOM 203 O ASN A2040 -5.367 11.994 1.110 1.00 0.00 O ATOM 204 CB ASN A2040 -3.275 12.692 -0.789 1.00 0.00 C ATOM 205 CG ASN A2040 -2.612 13.954 -0.244 1.00 0.00 C ATOM 206 OD1 ASN A2040 -3.211 14.692 0.511 1.00 0.00 O ATOM 207 ND2 ASN A2040 -1.412 14.239 -0.675 1.00 0.00 N ATOM 0 H ASN A2040 -4.145 10.403 -1.286 1.00 0.00 H new ATOM 0 HA ASN A2040 -2.190 11.439 0.556 1.00 0.00 H new ATOM 0 HB2 ASN A2040 -2.784 12.398 -1.716 1.00 0.00 H new ATOM 0 HB3 ASN A2040 -4.315 12.908 -1.034 1.00 0.00 H new ATOM 0 HD21 ASN A2040 -0.955 15.101 -0.377 1.00 0.00 H new ATOM 0 HD22 ASN A2040 -0.933 13.600 -1.309 1.00 0.00 H new ATOM 214 N LYS A2041 -3.690 11.791 2.548 1.00 0.00 N ATOM 215 CA LYS A2041 -4.516 11.912 3.746 1.00 0.00 C ATOM 216 C LYS A2041 -5.042 13.333 3.950 1.00 0.00 C ATOM 217 O LYS A2041 -5.959 13.556 4.739 1.00 0.00 O ATOM 218 CB LYS A2041 -3.724 11.437 4.975 1.00 0.00 C ATOM 219 CG LYS A2041 -3.159 10.018 4.835 1.00 0.00 C ATOM 220 CD LYS A2041 -4.256 8.958 4.664 1.00 0.00 C ATOM 221 CE LYS A2041 -5.031 8.708 5.952 1.00 0.00 C ATOM 222 NZ LYS A2041 -4.187 8.077 7.001 1.00 0.00 N ATOM 0 H LYS A2041 -2.693 11.704 2.743 1.00 0.00 H new ATOM 0 HA LYS A2041 -5.390 11.274 3.613 1.00 0.00 H new ATOM 0 HB2 LYS A2041 -2.902 12.129 5.156 1.00 0.00 H new ATOM 0 HB3 LYS A2041 -4.372 11.476 5.851 1.00 0.00 H new ATOM 0 HG2 LYS A2041 -2.487 9.982 3.977 1.00 0.00 H new ATOM 0 HG3 LYS A2041 -2.563 9.780 5.716 1.00 0.00 H new ATOM 0 HD2 LYS A2041 -4.947 9.277 3.884 1.00 0.00 H new ATOM 0 HD3 LYS A2041 -3.805 8.024 4.328 1.00 0.00 H new ATOM 0 HE2 LYS A2041 -5.426 9.653 6.325 1.00 0.00 H new ATOM 0 HE3 LYS A2041 -5.886 8.066 5.741 1.00 0.00 H new ATOM 0 HZ1 LYS A2041 -4.793 7.726 7.770 1.00 0.00 H new ATOM 0 HZ2 LYS A2041 -3.656 7.283 6.589 1.00 0.00 H new ATOM 0 HZ3 LYS A2041 -3.520 8.780 7.380 1.00 0.00 H new ATOM 236 N VAL A2042 -4.476 14.280 3.245 1.00 0.00 N ATOM 237 CA VAL A2042 -4.905 15.660 3.361 1.00 0.00 C ATOM 238 C VAL A2042 -5.985 15.929 2.321 1.00 0.00 C ATOM 239 O VAL A2042 -7.117 16.304 2.644 1.00 0.00 O ATOM 240 CB VAL A2042 -3.724 16.640 3.121 1.00 0.00 C ATOM 241 CG1 VAL A2042 -4.135 18.080 3.391 1.00 0.00 C ATOM 242 CG2 VAL A2042 -2.513 16.255 3.952 1.00 0.00 C ATOM 0 H VAL A2042 -3.716 14.125 2.583 1.00 0.00 H new ATOM 0 HA VAL A2042 -5.287 15.819 4.370 1.00 0.00 H new ATOM 0 HB VAL A2042 -3.446 16.566 2.070 1.00 0.00 H new ATOM 0 HG11 VAL A2042 -3.286 18.740 3.214 1.00 0.00 H new ATOM 0 HG12 VAL A2042 -4.954 18.355 2.726 1.00 0.00 H new ATOM 0 HG13 VAL A2042 -4.460 18.177 4.427 1.00 0.00 H new ATOM 0 HG21 VAL A2042 -1.703 16.959 3.763 1.00 0.00 H new ATOM 0 HG22 VAL A2042 -2.775 16.279 5.010 1.00 0.00 H new ATOM 0 HG23 VAL A2042 -2.191 15.250 3.681 1.00 0.00 H new ATOM 252 N ASP A2043 -5.633 15.683 1.086 1.00 0.00 N ATOM 253 CA ASP A2043 -6.491 15.922 -0.052 1.00 0.00 C ATOM 254 C ASP A2043 -7.558 14.846 -0.179 1.00 0.00 C ATOM 255 O ASP A2043 -8.753 15.119 -0.035 1.00 0.00 O ATOM 256 CB ASP A2043 -5.650 15.991 -1.336 1.00 0.00 C ATOM 257 CG ASP A2043 -6.491 16.100 -2.579 1.00 0.00 C ATOM 258 OD1 ASP A2043 -6.887 15.053 -3.122 1.00 0.00 O ATOM 259 OD2 ASP A2043 -6.788 17.221 -3.022 1.00 0.00 O ATOM 0 H ASP A2043 -4.721 15.302 0.835 1.00 0.00 H new ATOM 0 HA ASP A2043 -6.997 16.875 0.100 1.00 0.00 H new ATOM 0 HB2 ASP A2043 -4.980 16.849 -1.280 1.00 0.00 H new ATOM 0 HB3 ASP A2043 -5.024 15.101 -1.403 1.00 0.00 H new ATOM 264 N GLY A2044 -7.126 13.631 -0.406 1.00 0.00 N ATOM 265 CA GLY A2044 -8.044 12.546 -0.612 1.00 0.00 C ATOM 266 C GLY A2044 -7.703 11.732 -1.847 1.00 0.00 C ATOM 267 O GLY A2044 -8.218 10.639 -2.019 1.00 0.00 O ATOM 0 H GLY A2044 -6.141 13.371 -0.452 1.00 0.00 H new ATOM 0 HA2 GLY A2044 -8.037 11.896 0.263 1.00 0.00 H new ATOM 0 HA3 GLY A2044 -9.055 12.941 -0.707 1.00 0.00 H new ATOM 271 N THR A2045 -6.854 12.289 -2.718 1.00 0.00 N ATOM 272 CA THR A2045 -6.407 11.610 -3.941 1.00 0.00 C ATOM 273 C THR A2045 -5.888 10.180 -3.659 1.00 0.00 C ATOM 274 O THR A2045 -4.943 9.990 -2.876 1.00 0.00 O ATOM 275 CB THR A2045 -5.300 12.433 -4.664 1.00 0.00 C ATOM 276 OG1 THR A2045 -5.801 13.733 -5.009 1.00 0.00 O ATOM 277 CG2 THR A2045 -4.839 11.744 -5.939 1.00 0.00 C ATOM 0 H THR A2045 -6.458 13.221 -2.596 1.00 0.00 H new ATOM 0 HA THR A2045 -7.280 11.532 -4.589 1.00 0.00 H new ATOM 0 HB THR A2045 -4.456 12.517 -3.979 1.00 0.00 H new ATOM 0 HG1 THR A2045 -5.946 14.255 -4.192 1.00 0.00 H new ATOM 0 HG21 THR A2045 -4.066 12.345 -6.418 1.00 0.00 H new ATOM 0 HG22 THR A2045 -4.435 10.761 -5.696 1.00 0.00 H new ATOM 0 HG23 THR A2045 -5.684 11.631 -6.618 1.00 0.00 H new ATOM 285 N LEU A2046 -6.539 9.201 -4.268 1.00 0.00 N ATOM 286 CA LEU A2046 -6.169 7.804 -4.138 1.00 0.00 C ATOM 287 C LEU A2046 -5.468 7.358 -5.413 1.00 0.00 C ATOM 288 O LEU A2046 -6.005 7.526 -6.513 1.00 0.00 O ATOM 289 CB LEU A2046 -7.418 6.939 -3.892 1.00 0.00 C ATOM 290 CG LEU A2046 -7.189 5.420 -3.771 1.00 0.00 C ATOM 291 CD1 LEU A2046 -6.339 5.083 -2.557 1.00 0.00 C ATOM 292 CD2 LEU A2046 -8.513 4.682 -3.715 1.00 0.00 C ATOM 0 H LEU A2046 -7.346 9.357 -4.872 1.00 0.00 H new ATOM 0 HA LEU A2046 -5.498 7.685 -3.288 1.00 0.00 H new ATOM 0 HB2 LEU A2046 -7.898 7.286 -2.977 1.00 0.00 H new ATOM 0 HB3 LEU A2046 -8.120 7.114 -4.707 1.00 0.00 H new ATOM 0 HG LEU A2046 -6.647 5.095 -4.659 1.00 0.00 H new ATOM 0 HD11 LEU A2046 -6.196 4.004 -2.501 1.00 0.00 H new ATOM 0 HD12 LEU A2046 -5.369 5.573 -2.644 1.00 0.00 H new ATOM 0 HD13 LEU A2046 -6.841 5.430 -1.654 1.00 0.00 H new ATOM 0 HD21 LEU A2046 -8.329 3.611 -3.630 1.00 0.00 H new ATOM 0 HD22 LEU A2046 -9.083 5.022 -2.851 1.00 0.00 H new ATOM 0 HD23 LEU A2046 -9.080 4.882 -4.625 1.00 0.00 H new ATOM 304 N LEU A2047 -4.297 6.802 -5.268 1.00 0.00 N ATOM 305 CA LEU A2047 -3.489 6.379 -6.397 1.00 0.00 C ATOM 306 C LEU A2047 -3.476 4.869 -6.480 1.00 0.00 C ATOM 307 O LEU A2047 -3.181 4.196 -5.488 1.00 0.00 O ATOM 308 CB LEU A2047 -2.047 6.876 -6.235 1.00 0.00 C ATOM 309 CG LEU A2047 -1.860 8.376 -5.992 1.00 0.00 C ATOM 310 CD1 LEU A2047 -0.387 8.715 -5.888 1.00 0.00 C ATOM 311 CD2 LEU A2047 -2.512 9.189 -7.083 1.00 0.00 C ATOM 0 H LEU A2047 -3.866 6.625 -4.360 1.00 0.00 H new ATOM 0 HA LEU A2047 -3.919 6.799 -7.306 1.00 0.00 H new ATOM 0 HB2 LEU A2047 -1.593 6.337 -5.403 1.00 0.00 H new ATOM 0 HB3 LEU A2047 -1.491 6.605 -7.132 1.00 0.00 H new ATOM 0 HG LEU A2047 -2.345 8.628 -5.049 1.00 0.00 H new ATOM 0 HD11 LEU A2047 -0.271 9.785 -5.715 1.00 0.00 H new ATOM 0 HD12 LEU A2047 0.056 8.164 -5.058 1.00 0.00 H new ATOM 0 HD13 LEU A2047 0.116 8.441 -6.815 1.00 0.00 H new ATOM 0 HD21 LEU A2047 -2.363 10.250 -6.884 1.00 0.00 H new ATOM 0 HD22 LEU A2047 -2.065 8.934 -8.044 1.00 0.00 H new ATOM 0 HD23 LEU A2047 -3.580 8.971 -7.110 1.00 0.00 H new ATOM 323 N VAL A2048 -3.798 4.339 -7.644 1.00 0.00 N ATOM 324 CA VAL A2048 -3.794 2.895 -7.868 1.00 0.00 C ATOM 325 C VAL A2048 -3.061 2.558 -9.171 1.00 0.00 C ATOM 326 O VAL A2048 -2.808 3.447 -10.002 1.00 0.00 O ATOM 327 CB VAL A2048 -5.234 2.287 -7.915 1.00 0.00 C ATOM 328 CG1 VAL A2048 -5.940 2.419 -6.571 1.00 0.00 C ATOM 329 CG2 VAL A2048 -6.060 2.933 -9.011 1.00 0.00 C ATOM 0 H VAL A2048 -4.069 4.888 -8.460 1.00 0.00 H new ATOM 0 HA VAL A2048 -3.274 2.452 -7.019 1.00 0.00 H new ATOM 0 HB VAL A2048 -5.131 1.225 -8.138 1.00 0.00 H new ATOM 0 HG11 VAL A2048 -6.938 1.986 -6.640 1.00 0.00 H new ATOM 0 HG12 VAL A2048 -5.368 1.893 -5.807 1.00 0.00 H new ATOM 0 HG13 VAL A2048 -6.019 3.473 -6.304 1.00 0.00 H new ATOM 0 HG21 VAL A2048 -7.057 2.493 -9.023 1.00 0.00 H new ATOM 0 HG22 VAL A2048 -6.139 4.004 -8.824 1.00 0.00 H new ATOM 0 HG23 VAL A2048 -5.579 2.767 -9.975 1.00 0.00 H new ATOM 339 N GLY A2049 -2.719 1.292 -9.338 1.00 0.00 N ATOM 340 CA GLY A2049 -2.037 0.847 -10.537 1.00 0.00 C ATOM 341 C GLY A2049 -0.600 1.307 -10.570 1.00 0.00 C ATOM 342 O GLY A2049 0.086 1.293 -9.544 1.00 0.00 O ATOM 0 H GLY A2049 -2.903 0.555 -8.657 1.00 0.00 H new ATOM 0 HA2 GLY A2049 -2.071 -0.241 -10.592 1.00 0.00 H new ATOM 0 HA3 GLY A2049 -2.560 1.227 -11.415 1.00 0.00 H new ATOM 346 N GLU A2050 -0.150 1.761 -11.724 1.00 0.00 N ATOM 347 CA GLU A2050 1.217 2.246 -11.867 1.00 0.00 C ATOM 348 C GLU A2050 1.308 3.714 -11.546 1.00 0.00 C ATOM 349 O GLU A2050 2.377 4.321 -11.619 1.00 0.00 O ATOM 350 CB GLU A2050 1.813 1.948 -13.238 1.00 0.00 C ATOM 351 CG GLU A2050 1.925 0.469 -13.556 1.00 0.00 C ATOM 352 CD GLU A2050 2.651 0.223 -14.852 1.00 0.00 C ATOM 353 OE1 GLU A2050 2.052 0.418 -15.928 1.00 0.00 O ATOM 354 OE2 GLU A2050 3.827 -0.170 -14.818 1.00 0.00 O ATOM 0 H GLU A2050 -0.707 1.806 -12.577 1.00 0.00 H new ATOM 0 HA GLU A2050 1.817 1.695 -11.142 1.00 0.00 H new ATOM 0 HB2 GLU A2050 1.200 2.427 -14.001 1.00 0.00 H new ATOM 0 HB3 GLU A2050 2.804 2.398 -13.297 1.00 0.00 H new ATOM 0 HG2 GLU A2050 2.449 -0.037 -12.745 1.00 0.00 H new ATOM 0 HG3 GLU A2050 0.927 0.034 -13.611 1.00 0.00 H new ATOM 361 N ASP A2051 0.187 4.278 -11.177 1.00 0.00 N ATOM 362 CA ASP A2051 0.157 5.649 -10.718 1.00 0.00 C ATOM 363 C ASP A2051 0.680 5.617 -9.297 1.00 0.00 C ATOM 364 O ASP A2051 1.400 6.506 -8.844 1.00 0.00 O ATOM 365 CB ASP A2051 -1.268 6.155 -10.726 1.00 0.00 C ATOM 366 CG ASP A2051 -1.385 7.677 -10.699 1.00 0.00 C ATOM 367 OD1 ASP A2051 -0.811 8.332 -9.820 1.00 0.00 O ATOM 368 OD2 ASP A2051 -2.111 8.230 -11.557 1.00 0.00 O ATOM 0 H ASP A2051 -0.720 3.811 -11.184 1.00 0.00 H new ATOM 0 HA ASP A2051 0.752 6.304 -11.354 1.00 0.00 H new ATOM 0 HB2 ASP A2051 -1.772 5.778 -11.616 1.00 0.00 H new ATOM 0 HB3 ASP A2051 -1.794 5.745 -9.864 1.00 0.00 H new ATOM 373 N ALA A2052 0.372 4.515 -8.641 1.00 0.00 N ATOM 374 CA ALA A2052 0.813 4.249 -7.314 1.00 0.00 C ATOM 375 C ALA A2052 2.216 3.663 -7.406 1.00 0.00 C ATOM 376 O ALA A2052 2.507 2.910 -8.346 1.00 0.00 O ATOM 377 CB ALA A2052 -0.142 3.274 -6.654 1.00 0.00 C ATOM 0 H ALA A2052 -0.205 3.773 -9.037 1.00 0.00 H new ATOM 0 HA ALA A2052 0.833 5.157 -6.712 1.00 0.00 H new ATOM 0 HB1 ALA A2052 0.193 3.068 -5.637 1.00 0.00 H new ATOM 0 HB2 ALA A2052 -1.142 3.707 -6.626 1.00 0.00 H new ATOM 0 HB3 ALA A2052 -0.165 2.345 -7.224 1.00 0.00 H new ATOM 383 N PRO A2053 3.098 4.007 -6.474 1.00 0.00 N ATOM 384 CA PRO A2053 4.508 3.581 -6.498 1.00 0.00 C ATOM 385 C PRO A2053 4.710 2.079 -6.239 1.00 0.00 C ATOM 386 O PRO A2053 3.796 1.368 -5.762 1.00 0.00 O ATOM 387 CB PRO A2053 5.122 4.384 -5.346 1.00 0.00 C ATOM 388 CG PRO A2053 3.991 4.606 -4.419 1.00 0.00 C ATOM 389 CD PRO A2053 2.807 4.843 -5.293 1.00 0.00 C ATOM 0 HA PRO A2053 4.953 3.752 -7.478 1.00 0.00 H new ATOM 0 HB2 PRO A2053 5.931 3.835 -4.864 1.00 0.00 H new ATOM 0 HB3 PRO A2053 5.541 5.327 -5.696 1.00 0.00 H new ATOM 0 HG2 PRO A2053 3.836 3.742 -3.773 1.00 0.00 H new ATOM 0 HG3 PRO A2053 4.177 5.461 -3.769 1.00 0.00 H new ATOM 0 HD2 PRO A2053 1.879 4.545 -4.806 1.00 0.00 H new ATOM 0 HD3 PRO A2053 2.704 5.895 -5.558 1.00 0.00 H new ATOM 397 N ARG A2054 5.909 1.593 -6.562 1.00 0.00 N ATOM 398 CA ARG A2054 6.274 0.226 -6.257 1.00 0.00 C ATOM 399 C ARG A2054 6.457 0.147 -4.771 1.00 0.00 C ATOM 400 O ARG A2054 6.853 1.119 -4.143 1.00 0.00 O ATOM 401 CB ARG A2054 7.614 -0.171 -6.896 1.00 0.00 C ATOM 402 CG ARG A2054 7.701 0.023 -8.382 1.00 0.00 C ATOM 403 CD ARG A2054 9.085 -0.341 -8.904 1.00 0.00 C ATOM 404 NE ARG A2054 9.261 -0.003 -10.320 1.00 0.00 N ATOM 405 CZ ARG A2054 10.054 -0.658 -11.187 1.00 0.00 C ATOM 406 NH1 ARG A2054 10.731 -1.750 -10.813 1.00 0.00 N ATOM 407 NH2 ARG A2054 10.164 -0.213 -12.428 1.00 0.00 N ATOM 0 H ARG A2054 6.636 2.131 -7.033 1.00 0.00 H new ATOM 0 HA ARG A2054 5.498 -0.437 -6.639 1.00 0.00 H new ATOM 0 HB2 ARG A2054 8.408 0.408 -6.424 1.00 0.00 H new ATOM 0 HB3 ARG A2054 7.808 -1.220 -6.672 1.00 0.00 H new ATOM 0 HG2 ARG A2054 6.949 -0.592 -8.877 1.00 0.00 H new ATOM 0 HG3 ARG A2054 7.477 1.061 -8.630 1.00 0.00 H new ATOM 0 HD2 ARG A2054 9.840 0.178 -8.314 1.00 0.00 H new ATOM 0 HD3 ARG A2054 9.252 -1.409 -8.766 1.00 0.00 H new ATOM 0 HE ARG A2054 8.738 0.796 -10.678 1.00 0.00 H new ATOM 0 HH11 ARG A2054 10.650 -2.098 -9.858 1.00 0.00 H new ATOM 0 HH12 ARG A2054 11.328 -2.235 -11.483 1.00 0.00 H new ATOM 0 HH21 ARG A2054 9.650 0.619 -12.719 1.00 0.00 H new ATOM 0 HH22 ARG A2054 10.762 -0.702 -13.094 1.00 0.00 H new ATOM 421 N ARG A2055 6.213 -0.984 -4.216 1.00 0.00 N ATOM 422 CA ARG A2055 6.385 -1.179 -2.784 1.00 0.00 C ATOM 423 C ARG A2055 7.852 -0.975 -2.369 1.00 0.00 C ATOM 424 O ARG A2055 8.131 -0.509 -1.270 1.00 0.00 O ATOM 425 CB ARG A2055 5.873 -2.553 -2.373 1.00 0.00 C ATOM 426 CG ARG A2055 6.074 -2.915 -0.913 1.00 0.00 C ATOM 427 CD ARG A2055 5.373 -1.970 0.044 1.00 0.00 C ATOM 428 NE ARG A2055 5.572 -2.340 1.442 1.00 0.00 N ATOM 429 CZ ARG A2055 4.709 -2.096 2.447 1.00 0.00 C ATOM 430 NH1 ARG A2055 3.549 -1.472 2.212 1.00 0.00 N ATOM 431 NH2 ARG A2055 5.014 -2.469 3.677 1.00 0.00 N ATOM 0 H ARG A2055 5.889 -1.810 -4.720 1.00 0.00 H new ATOM 0 HA ARG A2055 5.795 -0.428 -2.259 1.00 0.00 H new ATOM 0 HB2 ARG A2055 4.808 -2.607 -2.600 1.00 0.00 H new ATOM 0 HB3 ARG A2055 6.368 -3.305 -2.987 1.00 0.00 H new ATOM 0 HG2 ARG A2055 5.709 -3.928 -0.744 1.00 0.00 H new ATOM 0 HG3 ARG A2055 7.141 -2.919 -0.691 1.00 0.00 H new ATOM 0 HD2 ARG A2055 5.741 -0.957 -0.116 1.00 0.00 H new ATOM 0 HD3 ARG A2055 4.306 -1.960 -0.177 1.00 0.00 H new ATOM 0 HE ARG A2055 6.438 -2.824 1.678 1.00 0.00 H new ATOM 0 HH11 ARG A2055 3.312 -1.177 1.265 1.00 0.00 H new ATOM 0 HH12 ARG A2055 2.902 -1.292 2.980 1.00 0.00 H new ATOM 0 HH21 ARG A2055 5.900 -2.940 3.862 1.00 0.00 H new ATOM 0 HH22 ARG A2055 4.364 -2.286 4.441 1.00 0.00 H new ATOM 445 N ALA A2056 8.761 -1.290 -3.271 1.00 0.00 N ATOM 446 CA ALA A2056 10.184 -1.115 -3.039 1.00 0.00 C ATOM 447 C ALA A2056 10.548 0.362 -2.842 1.00 0.00 C ATOM 448 O ALA A2056 11.336 0.701 -1.968 1.00 0.00 O ATOM 449 CB ALA A2056 10.971 -1.705 -4.188 1.00 0.00 C ATOM 0 H ALA A2056 8.534 -1.675 -4.188 1.00 0.00 H new ATOM 0 HA ALA A2056 10.442 -1.641 -2.120 1.00 0.00 H new ATOM 0 HB1 ALA A2056 12.037 -1.570 -4.006 1.00 0.00 H new ATOM 0 HB2 ALA A2056 10.750 -2.769 -4.272 1.00 0.00 H new ATOM 0 HB3 ALA A2056 10.694 -1.202 -5.115 1.00 0.00 H new ATOM 455 N GLU A2057 9.934 1.240 -3.624 1.00 0.00 N ATOM 456 CA GLU A2057 10.250 2.666 -3.551 1.00 0.00 C ATOM 457 C GLU A2057 9.382 3.341 -2.490 1.00 0.00 C ATOM 458 O GLU A2057 9.771 4.355 -1.915 1.00 0.00 O ATOM 459 CB GLU A2057 10.032 3.341 -4.921 1.00 0.00 C ATOM 460 CG GLU A2057 8.586 3.385 -5.362 1.00 0.00 C ATOM 461 CD GLU A2057 8.392 3.932 -6.744 1.00 0.00 C ATOM 462 OE1 GLU A2057 8.424 5.157 -6.928 1.00 0.00 O ATOM 463 OE2 GLU A2057 8.162 3.136 -7.668 1.00 0.00 O ATOM 0 H GLU A2057 9.220 0.996 -4.311 1.00 0.00 H new ATOM 0 HA GLU A2057 11.299 2.775 -3.275 1.00 0.00 H new ATOM 0 HB2 GLU A2057 10.419 4.359 -4.879 1.00 0.00 H new ATOM 0 HB3 GLU A2057 10.615 2.809 -5.673 1.00 0.00 H new ATOM 0 HG2 GLU A2057 8.172 2.378 -5.318 1.00 0.00 H new ATOM 0 HG3 GLU A2057 8.019 3.994 -4.657 1.00 0.00 H new ATOM 470 N LEU A2058 8.237 2.708 -2.209 1.00 0.00 N ATOM 471 CA LEU A2058 7.188 3.187 -1.303 1.00 0.00 C ATOM 472 C LEU A2058 7.757 3.666 0.031 1.00 0.00 C ATOM 473 O LEU A2058 7.369 4.731 0.517 1.00 0.00 O ATOM 474 CB LEU A2058 6.135 2.041 -1.131 1.00 0.00 C ATOM 475 CG LEU A2058 4.851 2.271 -0.288 1.00 0.00 C ATOM 476 CD1 LEU A2058 5.116 2.265 1.209 1.00 0.00 C ATOM 477 CD2 LEU A2058 4.152 3.551 -0.710 1.00 0.00 C ATOM 0 H LEU A2058 8.007 1.806 -2.627 1.00 0.00 H new ATOM 0 HA LEU A2058 6.700 4.062 -1.732 1.00 0.00 H new ATOM 0 HB2 LEU A2058 5.815 1.745 -2.130 1.00 0.00 H new ATOM 0 HB3 LEU A2058 6.656 1.188 -0.697 1.00 0.00 H new ATOM 0 HG LEU A2058 4.191 1.427 -0.488 1.00 0.00 H new ATOM 0 HD11 LEU A2058 4.181 2.431 1.745 1.00 0.00 H new ATOM 0 HD12 LEU A2058 5.536 1.302 1.500 1.00 0.00 H new ATOM 0 HD13 LEU A2058 5.821 3.058 1.457 1.00 0.00 H new ATOM 0 HD21 LEU A2058 3.255 3.692 -0.106 1.00 0.00 H new ATOM 0 HD22 LEU A2058 4.824 4.397 -0.565 1.00 0.00 H new ATOM 0 HD23 LEU A2058 3.874 3.484 -1.762 1.00 0.00 H new ATOM 489 N GLU A2059 8.700 2.910 0.575 1.00 0.00 N ATOM 490 CA GLU A2059 9.334 3.228 1.849 1.00 0.00 C ATOM 491 C GLU A2059 9.919 4.660 1.812 1.00 0.00 C ATOM 492 O GLU A2059 9.569 5.512 2.627 1.00 0.00 O ATOM 493 CB GLU A2059 10.449 2.221 2.115 1.00 0.00 C ATOM 494 CG GLU A2059 10.993 2.237 3.529 1.00 0.00 C ATOM 495 CD GLU A2059 9.958 1.790 4.537 1.00 0.00 C ATOM 496 OE1 GLU A2059 9.650 0.587 4.581 1.00 0.00 O ATOM 497 OE2 GLU A2059 9.437 2.633 5.307 1.00 0.00 O ATOM 0 H GLU A2059 9.049 2.054 0.144 1.00 0.00 H new ATOM 0 HA GLU A2059 8.592 3.176 2.646 1.00 0.00 H new ATOM 0 HB2 GLU A2059 10.076 1.221 1.895 1.00 0.00 H new ATOM 0 HB3 GLU A2059 11.268 2.415 1.423 1.00 0.00 H new ATOM 0 HG2 GLU A2059 11.864 1.585 3.590 1.00 0.00 H new ATOM 0 HG3 GLU A2059 11.330 3.244 3.777 1.00 0.00 H new ATOM 504 N MET A2060 10.743 4.927 0.817 1.00 0.00 N ATOM 505 CA MET A2060 11.388 6.233 0.669 1.00 0.00 C ATOM 506 C MET A2060 10.406 7.271 0.159 1.00 0.00 C ATOM 507 O MET A2060 10.486 8.450 0.514 1.00 0.00 O ATOM 508 CB MET A2060 12.562 6.151 -0.301 1.00 0.00 C ATOM 509 CG MET A2060 13.705 5.272 0.161 1.00 0.00 C ATOM 510 SD MET A2060 15.046 5.191 -1.052 1.00 0.00 S ATOM 511 CE MET A2060 14.224 4.373 -2.430 1.00 0.00 C ATOM 0 H MET A2060 10.988 4.255 0.089 1.00 0.00 H new ATOM 0 HA MET A2060 11.748 6.529 1.654 1.00 0.00 H new ATOM 0 HB2 MET A2060 12.199 5.778 -1.259 1.00 0.00 H new ATOM 0 HB3 MET A2060 12.943 7.157 -0.475 1.00 0.00 H new ATOM 0 HG2 MET A2060 14.095 5.654 1.105 1.00 0.00 H new ATOM 0 HG3 MET A2060 13.332 4.266 0.354 1.00 0.00 H new ATOM 0 HE1 MET A2060 14.972 3.953 -3.103 1.00 0.00 H new ATOM 0 HE2 MET A2060 13.587 3.573 -2.051 1.00 0.00 H new ATOM 0 HE3 MET A2060 13.614 5.096 -2.971 1.00 0.00 H new ATOM 521 N TRP A2061 9.478 6.823 -0.654 1.00 0.00 N ATOM 522 CA TRP A2061 8.495 7.670 -1.303 1.00 0.00 C ATOM 523 C TRP A2061 7.611 8.364 -0.254 1.00 0.00 C ATOM 524 O TRP A2061 7.384 9.581 -0.316 1.00 0.00 O ATOM 525 CB TRP A2061 7.660 6.807 -2.252 1.00 0.00 C ATOM 526 CG TRP A2061 6.827 7.563 -3.226 1.00 0.00 C ATOM 527 CD1 TRP A2061 7.247 8.110 -4.399 1.00 0.00 C ATOM 528 CD2 TRP A2061 5.429 7.834 -3.133 1.00 0.00 C ATOM 529 NE1 TRP A2061 6.201 8.712 -5.034 1.00 0.00 N ATOM 530 CE2 TRP A2061 5.072 8.560 -4.281 1.00 0.00 C ATOM 531 CE3 TRP A2061 4.450 7.539 -2.190 1.00 0.00 C ATOM 532 CZ2 TRP A2061 3.770 8.992 -4.515 1.00 0.00 C ATOM 533 CZ3 TRP A2061 3.164 7.967 -2.420 1.00 0.00 C ATOM 534 CH2 TRP A2061 2.834 8.688 -3.575 1.00 0.00 C ATOM 0 H TRP A2061 9.380 5.836 -0.891 1.00 0.00 H new ATOM 0 HA TRP A2061 8.993 8.452 -1.876 1.00 0.00 H new ATOM 0 HB2 TRP A2061 8.331 6.149 -2.805 1.00 0.00 H new ATOM 0 HB3 TRP A2061 7.006 6.169 -1.657 1.00 0.00 H new ATOM 0 HD1 TRP A2061 8.260 8.073 -4.772 1.00 0.00 H new ATOM 0 HE1 TRP A2061 6.254 9.198 -5.929 1.00 0.00 H new ATOM 0 HE3 TRP A2061 4.695 6.985 -1.296 1.00 0.00 H new ATOM 0 HZ2 TRP A2061 3.513 9.546 -5.406 1.00 0.00 H new ATOM 0 HZ3 TRP A2061 2.394 7.743 -1.697 1.00 0.00 H new ATOM 0 HH2 TRP A2061 1.814 9.010 -3.723 1.00 0.00 H new ATOM 545 N LEU A2062 7.161 7.593 0.727 1.00 0.00 N ATOM 546 CA LEU A2062 6.349 8.122 1.824 1.00 0.00 C ATOM 547 C LEU A2062 7.158 9.044 2.729 1.00 0.00 C ATOM 548 O LEU A2062 6.619 9.986 3.310 1.00 0.00 O ATOM 549 CB LEU A2062 5.670 7.013 2.636 1.00 0.00 C ATOM 550 CG LEU A2062 4.613 6.174 1.905 1.00 0.00 C ATOM 551 CD1 LEU A2062 3.957 5.192 2.856 1.00 0.00 C ATOM 552 CD2 LEU A2062 3.561 7.057 1.265 1.00 0.00 C ATOM 0 H LEU A2062 7.344 6.591 0.789 1.00 0.00 H new ATOM 0 HA LEU A2062 5.558 8.713 1.363 1.00 0.00 H new ATOM 0 HB2 LEU A2062 6.443 6.340 3.006 1.00 0.00 H new ATOM 0 HB3 LEU A2062 5.200 7.468 3.508 1.00 0.00 H new ATOM 0 HG LEU A2062 5.120 5.617 1.117 1.00 0.00 H new ATOM 0 HD11 LEU A2062 3.211 4.607 2.318 1.00 0.00 H new ATOM 0 HD12 LEU A2062 4.713 4.524 3.268 1.00 0.00 H new ATOM 0 HD13 LEU A2062 3.474 5.738 3.667 1.00 0.00 H new ATOM 0 HD21 LEU A2062 2.826 6.435 0.754 1.00 0.00 H new ATOM 0 HD22 LEU A2062 3.065 7.648 2.035 1.00 0.00 H new ATOM 0 HD23 LEU A2062 4.035 7.724 0.545 1.00 0.00 H new ATOM 564 N GLN A2063 8.444 8.758 2.881 1.00 0.00 N ATOM 565 CA GLN A2063 9.323 9.592 3.689 1.00 0.00 C ATOM 566 C GLN A2063 9.413 11.015 3.132 1.00 0.00 C ATOM 567 O GLN A2063 9.515 11.979 3.885 1.00 0.00 O ATOM 568 CB GLN A2063 10.718 8.992 3.786 1.00 0.00 C ATOM 569 CG GLN A2063 10.800 7.690 4.553 1.00 0.00 C ATOM 570 CD GLN A2063 12.214 7.151 4.612 1.00 0.00 C ATOM 571 OE1 GLN A2063 12.646 6.387 3.745 1.00 0.00 O ATOM 572 NE2 GLN A2063 12.949 7.540 5.619 1.00 0.00 N ATOM 0 H GLN A2063 8.902 7.953 2.454 1.00 0.00 H new ATOM 0 HA GLN A2063 8.888 9.636 4.688 1.00 0.00 H new ATOM 0 HB2 GLN A2063 11.098 8.827 2.778 1.00 0.00 H new ATOM 0 HB3 GLN A2063 11.378 9.718 4.260 1.00 0.00 H new ATOM 0 HG2 GLN A2063 10.428 7.843 5.566 1.00 0.00 H new ATOM 0 HG3 GLN A2063 10.150 6.952 4.083 1.00 0.00 H new ATOM 0 HE21 GLN A2063 12.561 8.173 6.319 1.00 0.00 H new ATOM 0 HE22 GLN A2063 13.911 7.211 5.705 1.00 0.00 H new ATOM 581 N GLY A2064 9.349 11.134 1.821 1.00 0.00 N ATOM 582 CA GLY A2064 9.434 12.433 1.188 1.00 0.00 C ATOM 583 C GLY A2064 8.149 13.226 1.320 1.00 0.00 C ATOM 584 O GLY A2064 8.177 14.460 1.458 1.00 0.00 O ATOM 0 H GLY A2064 9.239 10.351 1.177 1.00 0.00 H new ATOM 0 HA2 GLY A2064 10.253 12.998 1.633 1.00 0.00 H new ATOM 0 HA3 GLY A2064 9.672 12.305 0.132 1.00 0.00 H new ATOM 588 N HIS A2065 7.032 12.526 1.344 1.00 0.00 N ATOM 589 CA HIS A2065 5.715 13.137 1.402 1.00 0.00 C ATOM 590 C HIS A2065 4.803 12.349 2.311 1.00 0.00 C ATOM 591 O HIS A2065 4.130 11.415 1.875 1.00 0.00 O ATOM 592 CB HIS A2065 5.049 13.300 0.014 1.00 0.00 C ATOM 593 CG HIS A2065 5.602 14.411 -0.826 1.00 0.00 C ATOM 594 ND1 HIS A2065 4.975 15.629 -0.997 1.00 0.00 N ATOM 595 CD2 HIS A2065 6.734 14.473 -1.561 1.00 0.00 C ATOM 596 CE1 HIS A2065 5.731 16.372 -1.810 1.00 0.00 C ATOM 597 NE2 HIS A2065 6.815 15.712 -2.183 1.00 0.00 N ATOM 0 H HIS A2065 7.011 11.506 1.324 1.00 0.00 H new ATOM 0 HA HIS A2065 5.868 14.139 1.802 1.00 0.00 H new ATOM 0 HB2 HIS A2065 5.153 12.364 -0.534 1.00 0.00 H new ATOM 0 HB3 HIS A2065 3.982 13.469 0.157 1.00 0.00 H new ATOM 0 HD1 HIS A2065 4.090 15.912 -0.576 1.00 0.00 H new ATOM 0 HD2 HIS A2065 7.463 13.681 -1.651 1.00 0.00 H new ATOM 0 HE1 HIS A2065 5.489 17.378 -2.121 1.00 0.00 H new ATOM 605 N PRO A2066 4.776 12.704 3.606 1.00 0.00 N ATOM 606 CA PRO A2066 3.923 12.039 4.604 1.00 0.00 C ATOM 607 C PRO A2066 2.436 12.321 4.378 1.00 0.00 C ATOM 608 O PRO A2066 1.577 11.823 5.111 1.00 0.00 O ATOM 609 CB PRO A2066 4.379 12.619 5.939 1.00 0.00 C ATOM 610 CG PRO A2066 5.118 13.870 5.606 1.00 0.00 C ATOM 611 CD PRO A2066 5.608 13.751 4.202 1.00 0.00 C ATOM 0 HA PRO A2066 4.022 10.955 4.551 1.00 0.00 H new ATOM 0 HB2 PRO A2066 3.527 12.828 6.586 1.00 0.00 H new ATOM 0 HB3 PRO A2066 5.019 11.917 6.472 1.00 0.00 H new ATOM 0 HG2 PRO A2066 4.467 14.738 5.711 1.00 0.00 H new ATOM 0 HG3 PRO A2066 5.953 14.014 6.291 1.00 0.00 H new ATOM 0 HD2 PRO A2066 5.504 14.694 3.665 1.00 0.00 H new ATOM 0 HD3 PRO A2066 6.664 13.483 4.172 1.00 0.00 H new ATOM 619 N GLU A2067 2.156 13.139 3.365 1.00 0.00 N ATOM 620 CA GLU A2067 0.809 13.437 2.925 1.00 0.00 C ATOM 621 C GLU A2067 0.144 12.155 2.476 1.00 0.00 C ATOM 622 O GLU A2067 -1.040 11.958 2.664 1.00 0.00 O ATOM 623 CB GLU A2067 0.847 14.363 1.725 1.00 0.00 C ATOM 624 CG GLU A2067 1.464 15.710 1.960 1.00 0.00 C ATOM 625 CD GLU A2067 1.563 16.477 0.676 1.00 0.00 C ATOM 626 OE1 GLU A2067 0.538 16.999 0.194 1.00 0.00 O ATOM 627 OE2 GLU A2067 2.663 16.538 0.093 1.00 0.00 O ATOM 0 H GLU A2067 2.876 13.617 2.823 1.00 0.00 H new ATOM 0 HA GLU A2067 0.268 13.902 3.749 1.00 0.00 H new ATOM 0 HB2 GLU A2067 1.396 13.867 0.924 1.00 0.00 H new ATOM 0 HB3 GLU A2067 -0.173 14.508 1.369 1.00 0.00 H new ATOM 0 HG2 GLU A2067 0.865 16.270 2.679 1.00 0.00 H new ATOM 0 HG3 GLU A2067 2.456 15.590 2.396 1.00 0.00 H new ATOM 634 N PHE A2068 0.927 11.302 1.866 1.00 0.00 N ATOM 635 CA PHE A2068 0.444 10.053 1.384 1.00 0.00 C ATOM 636 C PHE A2068 0.691 8.983 2.397 1.00 0.00 C ATOM 637 O PHE A2068 1.680 9.020 3.137 1.00 0.00 O ATOM 638 CB PHE A2068 1.108 9.660 0.068 1.00 0.00 C ATOM 639 CG PHE A2068 0.730 10.503 -1.109 1.00 0.00 C ATOM 640 CD1 PHE A2068 -0.382 10.179 -1.864 1.00 0.00 C ATOM 641 CD2 PHE A2068 1.486 11.602 -1.471 1.00 0.00 C ATOM 642 CE1 PHE A2068 -0.737 10.933 -2.959 1.00 0.00 C ATOM 643 CE2 PHE A2068 1.138 12.362 -2.568 1.00 0.00 C ATOM 644 CZ PHE A2068 0.023 12.026 -3.312 1.00 0.00 C ATOM 0 H PHE A2068 1.919 11.464 1.694 1.00 0.00 H new ATOM 0 HA PHE A2068 -0.626 10.163 1.209 1.00 0.00 H new ATOM 0 HB2 PHE A2068 2.189 9.706 0.196 1.00 0.00 H new ATOM 0 HB3 PHE A2068 0.857 8.622 -0.152 1.00 0.00 H new ATOM 0 HD1 PHE A2068 -0.980 9.322 -1.591 1.00 0.00 H new ATOM 0 HD2 PHE A2068 2.357 11.868 -0.890 1.00 0.00 H new ATOM 0 HE1 PHE A2068 -1.608 10.669 -3.540 1.00 0.00 H new ATOM 0 HE2 PHE A2068 1.736 13.218 -2.845 1.00 0.00 H new ATOM 0 HZ PHE A2068 -0.252 12.621 -4.170 1.00 0.00 H new ATOM 654 N ALA A2069 -0.204 8.067 2.448 1.00 0.00 N ATOM 655 CA ALA A2069 -0.091 6.911 3.266 1.00 0.00 C ATOM 656 C ALA A2069 -0.670 5.780 2.486 1.00 0.00 C ATOM 657 O ALA A2069 -1.226 6.010 1.404 1.00 0.00 O ATOM 658 CB ALA A2069 -0.835 7.097 4.570 1.00 0.00 C ATOM 0 H ALA A2069 -1.066 8.100 1.904 1.00 0.00 H new ATOM 0 HA ALA A2069 0.950 6.718 3.523 1.00 0.00 H new ATOM 0 HB1 ALA A2069 -0.733 6.198 5.178 1.00 0.00 H new ATOM 0 HB2 ALA A2069 -0.419 7.949 5.108 1.00 0.00 H new ATOM 0 HB3 ALA A2069 -1.890 7.278 4.364 1.00 0.00 H new ATOM 664 N VAL A2070 -0.556 4.587 2.992 1.00 0.00 N ATOM 665 CA VAL A2070 -1.079 3.433 2.314 1.00 0.00 C ATOM 666 C VAL A2070 -2.601 3.436 2.379 1.00 0.00 C ATOM 667 O VAL A2070 -3.188 4.007 3.314 1.00 0.00 O ATOM 668 CB VAL A2070 -0.521 2.108 2.919 1.00 0.00 C ATOM 669 CG1 VAL A2070 0.998 2.070 2.826 1.00 0.00 C ATOM 670 CG2 VAL A2070 -0.970 1.913 4.369 1.00 0.00 C ATOM 0 H VAL A2070 -0.100 4.385 3.882 1.00 0.00 H new ATOM 0 HA VAL A2070 -0.759 3.484 1.273 1.00 0.00 H new ATOM 0 HB VAL A2070 -0.930 1.286 2.331 1.00 0.00 H new ATOM 0 HG11 VAL A2070 1.365 1.137 3.254 1.00 0.00 H new ATOM 0 HG12 VAL A2070 1.300 2.134 1.781 1.00 0.00 H new ATOM 0 HG13 VAL A2070 1.417 2.912 3.377 1.00 0.00 H new ATOM 0 HG21 VAL A2070 -0.561 0.979 4.754 1.00 0.00 H new ATOM 0 HG22 VAL A2070 -0.611 2.744 4.976 1.00 0.00 H new ATOM 0 HG23 VAL A2070 -2.059 1.877 4.411 1.00 0.00 H new ATOM 680 N ASP A2071 -3.225 2.873 1.372 1.00 0.00 N ATOM 681 CA ASP A2071 -4.667 2.745 1.340 1.00 0.00 C ATOM 682 C ASP A2071 -5.138 1.847 2.477 1.00 0.00 C ATOM 683 O ASP A2071 -4.690 0.695 2.594 1.00 0.00 O ATOM 684 CB ASP A2071 -5.126 2.190 -0.007 1.00 0.00 C ATOM 685 CG ASP A2071 -6.593 1.839 -0.029 1.00 0.00 C ATOM 686 OD1 ASP A2071 -7.445 2.741 -0.062 1.00 0.00 O ATOM 687 OD2 ASP A2071 -6.911 0.648 -0.005 1.00 0.00 O ATOM 0 H ASP A2071 -2.752 2.491 0.553 1.00 0.00 H new ATOM 0 HA ASP A2071 -5.108 3.733 1.470 1.00 0.00 H new ATOM 0 HB2 ASP A2071 -4.922 2.925 -0.786 1.00 0.00 H new ATOM 0 HB3 ASP A2071 -4.542 1.302 -0.246 1.00 0.00 H new ATOM 692 N PRO A2072 -6.021 2.358 3.353 1.00 0.00 N ATOM 693 CA PRO A2072 -6.524 1.601 4.494 1.00 0.00 C ATOM 694 C PRO A2072 -7.305 0.358 4.085 1.00 0.00 C ATOM 695 O PRO A2072 -7.359 -0.620 4.831 1.00 0.00 O ATOM 696 CB PRO A2072 -7.440 2.578 5.220 1.00 0.00 C ATOM 697 CG PRO A2072 -7.060 3.923 4.722 1.00 0.00 C ATOM 698 CD PRO A2072 -6.570 3.726 3.323 1.00 0.00 C ATOM 0 HA PRO A2072 -5.702 1.233 5.108 1.00 0.00 H new ATOM 0 HB2 PRO A2072 -8.488 2.363 5.010 1.00 0.00 H new ATOM 0 HB3 PRO A2072 -7.311 2.509 6.300 1.00 0.00 H new ATOM 0 HG2 PRO A2072 -7.913 4.602 4.744 1.00 0.00 H new ATOM 0 HG3 PRO A2072 -6.285 4.365 5.348 1.00 0.00 H new ATOM 0 HD2 PRO A2072 -7.376 3.821 2.596 1.00 0.00 H new ATOM 0 HD3 PRO A2072 -5.810 4.460 3.054 1.00 0.00 H new ATOM 706 N ARG A2073 -7.885 0.370 2.896 1.00 0.00 N ATOM 707 CA ARG A2073 -8.626 -0.778 2.430 1.00 0.00 C ATOM 708 C ARG A2073 -7.651 -1.885 2.025 1.00 0.00 C ATOM 709 O ARG A2073 -7.964 -3.057 2.116 1.00 0.00 O ATOM 710 CB ARG A2073 -9.583 -0.424 1.277 1.00 0.00 C ATOM 711 CG ARG A2073 -10.472 -1.582 0.837 1.00 0.00 C ATOM 712 CD ARG A2073 -11.406 -2.012 1.959 1.00 0.00 C ATOM 713 NE ARG A2073 -12.145 -3.227 1.635 1.00 0.00 N ATOM 714 CZ ARG A2073 -13.367 -3.529 2.084 1.00 0.00 C ATOM 715 NH1 ARG A2073 -13.998 -2.708 2.922 1.00 0.00 N ATOM 716 NH2 ARG A2073 -13.933 -4.666 1.719 1.00 0.00 N ATOM 0 H ARG A2073 -7.855 1.155 2.246 1.00 0.00 H new ATOM 0 HA ARG A2073 -9.252 -1.135 3.248 1.00 0.00 H new ATOM 0 HB2 ARG A2073 -10.214 0.410 1.584 1.00 0.00 H new ATOM 0 HB3 ARG A2073 -8.998 -0.083 0.423 1.00 0.00 H new ATOM 0 HG2 ARG A2073 -11.057 -1.285 -0.034 1.00 0.00 H new ATOM 0 HG3 ARG A2073 -9.852 -2.425 0.532 1.00 0.00 H new ATOM 0 HD2 ARG A2073 -10.826 -2.174 2.868 1.00 0.00 H new ATOM 0 HD3 ARG A2073 -12.110 -1.207 2.170 1.00 0.00 H new ATOM 0 HE ARG A2073 -11.693 -3.900 1.016 1.00 0.00 H new ATOM 0 HH11 ARG A2073 -13.549 -1.844 3.224 1.00 0.00 H new ATOM 0 HH12 ARG A2073 -14.931 -2.944 3.261 1.00 0.00 H new ATOM 0 HH21 ARG A2073 -13.437 -5.306 1.099 1.00 0.00 H new ATOM 0 HH22 ARG A2073 -14.865 -4.903 2.058 1.00 0.00 H new ATOM 730 N PHE A2074 -6.468 -1.496 1.591 1.00 0.00 N ATOM 731 CA PHE A2074 -5.408 -2.436 1.284 1.00 0.00 C ATOM 732 C PHE A2074 -4.932 -3.078 2.583 1.00 0.00 C ATOM 733 O PHE A2074 -4.560 -4.251 2.621 1.00 0.00 O ATOM 734 CB PHE A2074 -4.252 -1.742 0.542 1.00 0.00 C ATOM 735 CG PHE A2074 -3.159 -2.677 0.105 1.00 0.00 C ATOM 736 CD1 PHE A2074 -3.325 -3.476 -1.016 1.00 0.00 C ATOM 737 CD2 PHE A2074 -1.975 -2.769 0.819 1.00 0.00 C ATOM 738 CE1 PHE A2074 -2.331 -4.344 -1.419 1.00 0.00 C ATOM 739 CE2 PHE A2074 -0.979 -3.637 0.421 1.00 0.00 C ATOM 740 CZ PHE A2074 -1.157 -4.425 -0.700 1.00 0.00 C ATOM 0 H PHE A2074 -6.215 -0.519 1.441 1.00 0.00 H new ATOM 0 HA PHE A2074 -5.788 -3.212 0.619 1.00 0.00 H new ATOM 0 HB2 PHE A2074 -4.651 -1.231 -0.334 1.00 0.00 H new ATOM 0 HB3 PHE A2074 -3.825 -0.977 1.190 1.00 0.00 H new ATOM 0 HD1 PHE A2074 -4.244 -3.418 -1.581 1.00 0.00 H new ATOM 0 HD2 PHE A2074 -1.830 -2.155 1.696 1.00 0.00 H new ATOM 0 HE1 PHE A2074 -2.472 -4.959 -2.296 1.00 0.00 H new ATOM 0 HE2 PHE A2074 -0.060 -3.700 0.986 1.00 0.00 H new ATOM 0 HZ PHE A2074 -0.377 -5.104 -1.013 1.00 0.00 H new ATOM 750 N LEU A2075 -4.981 -2.313 3.658 1.00 0.00 N ATOM 751 CA LEU A2075 -4.667 -2.851 4.964 1.00 0.00 C ATOM 752 C LEU A2075 -5.769 -3.811 5.396 1.00 0.00 C ATOM 753 O LEU A2075 -5.495 -4.868 5.938 1.00 0.00 O ATOM 754 CB LEU A2075 -4.463 -1.740 5.999 1.00 0.00 C ATOM 755 CG LEU A2075 -3.290 -0.797 5.755 1.00 0.00 C ATOM 756 CD1 LEU A2075 -3.191 0.214 6.880 1.00 0.00 C ATOM 757 CD2 LEU A2075 -1.986 -1.573 5.618 1.00 0.00 C ATOM 0 H LEU A2075 -5.233 -1.325 3.651 1.00 0.00 H new ATOM 0 HA LEU A2075 -3.725 -3.396 4.898 1.00 0.00 H new ATOM 0 HB2 LEU A2075 -5.375 -1.146 6.047 1.00 0.00 H new ATOM 0 HB3 LEU A2075 -4.332 -2.203 6.977 1.00 0.00 H new ATOM 0 HG LEU A2075 -3.465 -0.266 4.819 1.00 0.00 H new ATOM 0 HD11 LEU A2075 -2.350 0.882 6.696 1.00 0.00 H new ATOM 0 HD12 LEU A2075 -4.112 0.795 6.929 1.00 0.00 H new ATOM 0 HD13 LEU A2075 -3.040 -0.307 7.825 1.00 0.00 H new ATOM 0 HD21 LEU A2075 -1.165 -0.877 5.445 1.00 0.00 H new ATOM 0 HD22 LEU A2075 -1.799 -2.134 6.533 1.00 0.00 H new ATOM 0 HD23 LEU A2075 -2.060 -2.263 4.778 1.00 0.00 H new ATOM 769 N ALA A2076 -7.010 -3.452 5.093 1.00 0.00 N ATOM 770 CA ALA A2076 -8.162 -4.311 5.360 1.00 0.00 C ATOM 771 C ALA A2076 -8.075 -5.591 4.518 1.00 0.00 C ATOM 772 O ALA A2076 -8.528 -6.654 4.922 1.00 0.00 O ATOM 773 CB ALA A2076 -9.456 -3.567 5.077 1.00 0.00 C ATOM 0 H ALA A2076 -7.248 -2.561 4.657 1.00 0.00 H new ATOM 0 HA ALA A2076 -8.154 -4.590 6.414 1.00 0.00 H new ATOM 0 HB1 ALA A2076 -10.304 -4.221 5.281 1.00 0.00 H new ATOM 0 HB2 ALA A2076 -9.516 -2.685 5.715 1.00 0.00 H new ATOM 0 HB3 ALA A2076 -9.478 -3.260 4.031 1.00 0.00 H new ATOM 779 N TYR A2077 -7.469 -5.470 3.357 1.00 0.00 N ATOM 780 CA TYR A2077 -7.223 -6.585 2.473 1.00 0.00 C ATOM 781 C TYR A2077 -6.196 -7.538 3.105 1.00 0.00 C ATOM 782 O TYR A2077 -6.268 -8.762 2.927 1.00 0.00 O ATOM 783 CB TYR A2077 -6.736 -6.065 1.115 1.00 0.00 C ATOM 784 CG TYR A2077 -6.490 -7.140 0.104 1.00 0.00 C ATOM 785 CD1 TYR A2077 -7.543 -7.843 -0.443 1.00 0.00 C ATOM 786 CD2 TYR A2077 -5.201 -7.466 -0.293 1.00 0.00 C ATOM 787 CE1 TYR A2077 -7.331 -8.838 -1.357 1.00 0.00 C ATOM 788 CE2 TYR A2077 -4.981 -8.467 -1.211 1.00 0.00 C ATOM 789 CZ TYR A2077 -6.050 -9.148 -1.738 1.00 0.00 C ATOM 790 OH TYR A2077 -5.836 -10.156 -2.649 1.00 0.00 O ATOM 0 H TYR A2077 -7.128 -4.579 2.996 1.00 0.00 H new ATOM 0 HA TYR A2077 -8.147 -7.142 2.317 1.00 0.00 H new ATOM 0 HB2 TYR A2077 -7.475 -5.369 0.718 1.00 0.00 H new ATOM 0 HB3 TYR A2077 -5.815 -5.502 1.262 1.00 0.00 H new ATOM 0 HD1 TYR A2077 -8.553 -7.604 -0.144 1.00 0.00 H new ATOM 0 HD2 TYR A2077 -4.362 -6.928 0.123 1.00 0.00 H new ATOM 0 HE1 TYR A2077 -8.168 -9.377 -1.777 1.00 0.00 H new ATOM 0 HE2 TYR A2077 -3.975 -8.715 -1.515 1.00 0.00 H new ATOM 0 HH TYR A2077 -4.874 -10.250 -2.813 1.00 0.00 H new ATOM 800 N MET A2078 -5.255 -6.973 3.845 1.00 0.00 N ATOM 801 CA MET A2078 -4.280 -7.768 4.577 1.00 0.00 C ATOM 802 C MET A2078 -4.919 -8.418 5.795 1.00 0.00 C ATOM 803 O MET A2078 -4.501 -9.488 6.222 1.00 0.00 O ATOM 804 CB MET A2078 -3.038 -6.961 4.963 1.00 0.00 C ATOM 805 CG MET A2078 -2.153 -6.597 3.781 1.00 0.00 C ATOM 806 SD MET A2078 -1.561 -8.062 2.895 1.00 0.00 S ATOM 807 CE MET A2078 -0.527 -7.310 1.643 1.00 0.00 C ATOM 0 H MET A2078 -5.145 -5.965 3.955 1.00 0.00 H new ATOM 0 HA MET A2078 -3.940 -8.557 3.906 1.00 0.00 H new ATOM 0 HB2 MET A2078 -3.352 -6.046 5.466 1.00 0.00 H new ATOM 0 HB3 MET A2078 -2.452 -7.534 5.681 1.00 0.00 H new ATOM 0 HG2 MET A2078 -2.710 -5.959 3.095 1.00 0.00 H new ATOM 0 HG3 MET A2078 -1.300 -6.017 4.133 1.00 0.00 H new ATOM 0 HE1 MET A2078 0.123 -8.067 1.205 1.00 0.00 H new ATOM 0 HE2 MET A2078 -1.155 -6.877 0.864 1.00 0.00 H new ATOM 0 HE3 MET A2078 0.081 -6.527 2.096 1.00 0.00 H new