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 Set 1.1: A2041 LYS NZ :NH3+ 171:sc= 1.19 (180deg=0) USER MOD Set 1.2: A2065 HIS : no HE2:sc= 0.961 K(o=2.1,f=-3.9) USER MOD Single : A2034 THR OG1 : rot 180:sc= 0 USER MOD Single : A2040 ASN : amide:sc= 1.35 K(o=1.4,f=-7.6!) USER MOD Single : A2045 THR OG1 : rot 180:sc= 0.00578 USER MOD Single : A2060 MET CE :methyl -162:sc= -0.112 (180deg=-0.572) USER MOD Single : A2063 GLN : amide:sc= -0.149 X(o=-0.15,f=-0.3) USER MOD Single : A2077 TYR OH : rot 180:sc= 0 USER MOD Single : A2078 MET CE :methyl -131:sc= 0 (180deg=-1.93!) USER MOD ----------------------------------------------------------------- ATOM 60 N LEU A2032 7.526 -7.027 -2.804 1.00 0.00 N ATOM 61 CA LEU A2032 8.084 -5.940 -3.653 1.00 0.00 C ATOM 62 C LEU A2032 7.680 -6.100 -5.131 1.00 0.00 C ATOM 63 O LEU A2032 8.314 -5.548 -6.023 1.00 0.00 O ATOM 64 CB LEU A2032 9.619 -5.904 -3.521 1.00 0.00 C ATOM 65 CG LEU A2032 10.173 -5.669 -2.108 1.00 0.00 C ATOM 66 CD1 LEU A2032 11.691 -5.697 -2.122 1.00 0.00 C ATOM 67 CD2 LEU A2032 9.674 -4.347 -1.546 1.00 0.00 C ATOM 0 HA LEU A2032 7.667 -4.997 -3.300 1.00 0.00 H new ATOM 0 HB2 LEU A2032 10.017 -6.848 -3.892 1.00 0.00 H new ATOM 0 HB3 LEU A2032 10.001 -5.119 -4.174 1.00 0.00 H new ATOM 0 HG LEU A2032 9.815 -6.472 -1.464 1.00 0.00 H new ATOM 0 HD11 LEU A2032 12.067 -5.529 -1.113 1.00 0.00 H new ATOM 0 HD12 LEU A2032 12.034 -6.668 -2.480 1.00 0.00 H new ATOM 0 HD13 LEU A2032 12.063 -4.914 -2.783 1.00 0.00 H new ATOM 0 HD21 LEU A2032 10.079 -4.201 -0.545 1.00 0.00 H new ATOM 0 HD22 LEU A2032 10.000 -3.531 -2.191 1.00 0.00 H new ATOM 0 HD23 LEU A2032 8.585 -4.360 -1.499 1.00 0.00 H new ATOM 79 N GLU A2033 6.600 -6.802 -5.375 1.00 0.00 N ATOM 80 CA GLU A2033 6.096 -6.994 -6.732 1.00 0.00 C ATOM 81 C GLU A2033 4.725 -6.357 -6.893 1.00 0.00 C ATOM 82 O GLU A2033 4.263 -6.102 -7.996 1.00 0.00 O ATOM 83 CB GLU A2033 6.020 -8.480 -7.047 1.00 0.00 C ATOM 84 CG GLU A2033 5.305 -9.287 -5.978 1.00 0.00 C ATOM 85 CD GLU A2033 5.081 -10.704 -6.386 1.00 0.00 C ATOM 86 OE1 GLU A2033 6.058 -11.453 -6.552 1.00 0.00 O ATOM 87 OE2 GLU A2033 3.913 -11.104 -6.551 1.00 0.00 O ATOM 0 H GLU A2033 6.043 -7.257 -4.652 1.00 0.00 H new ATOM 0 HA GLU A2033 6.782 -6.512 -7.429 1.00 0.00 H new ATOM 0 HB2 GLU A2033 5.507 -8.616 -7.999 1.00 0.00 H new ATOM 0 HB3 GLU A2033 7.030 -8.870 -7.171 1.00 0.00 H new ATOM 0 HG2 GLU A2033 5.890 -9.265 -5.059 1.00 0.00 H new ATOM 0 HG3 GLU A2033 4.345 -8.820 -5.756 1.00 0.00 H new ATOM 94 N THR A2034 4.117 -6.070 -5.790 1.00 0.00 N ATOM 95 CA THR A2034 2.786 -5.536 -5.753 1.00 0.00 C ATOM 96 C THR A2034 2.863 -4.024 -5.495 1.00 0.00 C ATOM 97 O THR A2034 3.475 -3.614 -4.523 1.00 0.00 O ATOM 98 CB THR A2034 2.066 -6.220 -4.586 1.00 0.00 C ATOM 99 OG1 THR A2034 2.195 -7.663 -4.705 1.00 0.00 O ATOM 100 CG2 THR A2034 0.598 -5.830 -4.497 1.00 0.00 C ATOM 0 H THR A2034 4.535 -6.201 -4.869 1.00 0.00 H new ATOM 0 HA THR A2034 2.259 -5.708 -6.691 1.00 0.00 H new ATOM 0 HB THR A2034 2.542 -5.880 -3.666 1.00 0.00 H new ATOM 0 HG1 THR A2034 1.735 -8.095 -3.956 1.00 0.00 H new ATOM 0 HG21 THR A2034 0.136 -6.343 -3.653 1.00 0.00 H new ATOM 0 HG22 THR A2034 0.516 -4.752 -4.356 1.00 0.00 H new ATOM 0 HG23 THR A2034 0.089 -6.115 -5.418 1.00 0.00 H new ATOM 108 N ARG A2035 2.303 -3.202 -6.389 1.00 0.00 N ATOM 109 CA ARG A2035 2.298 -1.745 -6.188 1.00 0.00 C ATOM 110 C ARG A2035 1.462 -1.378 -4.989 1.00 0.00 C ATOM 111 O ARG A2035 0.468 -2.057 -4.679 1.00 0.00 O ATOM 112 CB ARG A2035 1.813 -0.973 -7.410 1.00 0.00 C ATOM 113 CG ARG A2035 2.723 -1.075 -8.603 1.00 0.00 C ATOM 114 CD ARG A2035 2.292 -0.111 -9.668 1.00 0.00 C ATOM 115 NE ARG A2035 3.110 -0.212 -10.870 1.00 0.00 N ATOM 116 CZ ARG A2035 3.608 0.827 -11.549 1.00 0.00 C ATOM 117 NH1 ARG A2035 3.549 2.066 -11.043 1.00 0.00 N ATOM 118 NH2 ARG A2035 4.216 0.621 -12.713 1.00 0.00 N ATOM 0 H ARG A2035 1.852 -3.513 -7.249 1.00 0.00 H new ATOM 0 HA ARG A2035 3.336 -1.458 -6.018 1.00 0.00 H new ATOM 0 HB2 ARG A2035 0.825 -1.339 -7.688 1.00 0.00 H new ATOM 0 HB3 ARG A2035 1.700 0.077 -7.141 1.00 0.00 H new ATOM 0 HG2 ARG A2035 3.750 -0.864 -8.305 1.00 0.00 H new ATOM 0 HG3 ARG A2035 2.708 -2.092 -8.995 1.00 0.00 H new ATOM 0 HD2 ARG A2035 1.249 -0.299 -9.924 1.00 0.00 H new ATOM 0 HD3 ARG A2035 2.347 0.906 -9.278 1.00 0.00 H new ATOM 0 HE ARG A2035 3.319 -1.147 -11.220 1.00 0.00 H new ATOM 0 HH11 ARG A2035 3.121 2.225 -10.131 1.00 0.00 H new ATOM 0 HH12 ARG A2035 3.932 2.851 -11.570 1.00 0.00 H new ATOM 0 HH21 ARG A2035 4.301 -0.325 -13.084 1.00 0.00 H new ATOM 0 HH22 ARG A2035 4.598 1.409 -13.236 1.00 0.00 H new ATOM 132 N ILE A2036 1.840 -0.317 -4.336 1.00 0.00 N ATOM 133 CA ILE A2036 1.200 0.075 -3.111 1.00 0.00 C ATOM 134 C ILE A2036 0.253 1.239 -3.370 1.00 0.00 C ATOM 135 O ILE A2036 0.692 2.303 -3.817 1.00 0.00 O ATOM 136 CB ILE A2036 2.252 0.518 -2.063 1.00 0.00 C ATOM 137 CG1 ILE A2036 3.352 -0.558 -1.882 1.00 0.00 C ATOM 138 CG2 ILE A2036 1.585 0.850 -0.724 1.00 0.00 C ATOM 139 CD1 ILE A2036 2.868 -1.893 -1.383 1.00 0.00 C ATOM 0 H ILE A2036 2.596 0.299 -4.635 1.00 0.00 H new ATOM 0 HA ILE A2036 0.646 -0.782 -2.729 1.00 0.00 H new ATOM 0 HB ILE A2036 2.731 1.423 -2.436 1.00 0.00 H new ATOM 0 HG12 ILE A2036 3.854 -0.706 -2.838 1.00 0.00 H new ATOM 0 HG13 ILE A2036 4.099 -0.177 -1.186 1.00 0.00 H new ATOM 0 HG21 ILE A2036 2.345 1.158 -0.006 1.00 0.00 H new ATOM 0 HG22 ILE A2036 0.869 1.660 -0.865 1.00 0.00 H new ATOM 0 HG23 ILE A2036 1.066 -0.032 -0.348 1.00 0.00 H new ATOM 0 HD11 ILE A2036 3.713 -2.575 -1.290 1.00 0.00 H new ATOM 0 HD12 ILE A2036 2.394 -1.768 -0.409 1.00 0.00 H new ATOM 0 HD13 ILE A2036 2.145 -2.305 -2.088 1.00 0.00 H new ATOM 151 N PRO A2037 -1.052 1.048 -3.141 1.00 0.00 N ATOM 152 CA PRO A2037 -2.011 2.122 -3.264 1.00 0.00 C ATOM 153 C PRO A2037 -1.823 3.111 -2.130 1.00 0.00 C ATOM 154 O PRO A2037 -1.807 2.735 -0.940 1.00 0.00 O ATOM 155 CB PRO A2037 -3.384 1.449 -3.149 1.00 0.00 C ATOM 156 CG PRO A2037 -3.132 -0.017 -3.084 1.00 0.00 C ATOM 157 CD PRO A2037 -1.682 -0.212 -2.742 1.00 0.00 C ATOM 0 HA PRO A2037 -1.900 2.669 -4.200 1.00 0.00 H new ATOM 0 HB2 PRO A2037 -3.911 1.792 -2.258 1.00 0.00 H new ATOM 0 HB3 PRO A2037 -4.011 1.697 -4.006 1.00 0.00 H new ATOM 0 HG2 PRO A2037 -3.769 -0.482 -2.332 1.00 0.00 H new ATOM 0 HG3 PRO A2037 -3.368 -0.489 -4.038 1.00 0.00 H new ATOM 0 HD2 PRO A2037 -1.545 -0.407 -1.678 1.00 0.00 H new ATOM 0 HD3 PRO A2037 -1.256 -1.059 -3.279 1.00 0.00 H new ATOM 165 N VAL A2038 -1.639 4.344 -2.477 1.00 0.00 N ATOM 166 CA VAL A2038 -1.436 5.369 -1.493 1.00 0.00 C ATOM 167 C VAL A2038 -2.536 6.387 -1.563 1.00 0.00 C ATOM 168 O VAL A2038 -3.102 6.633 -2.638 1.00 0.00 O ATOM 169 CB VAL A2038 -0.053 6.057 -1.619 1.00 0.00 C ATOM 170 CG1 VAL A2038 1.055 5.071 -1.317 1.00 0.00 C ATOM 171 CG2 VAL A2038 0.141 6.653 -3.000 1.00 0.00 C ATOM 0 H VAL A2038 -1.624 4.672 -3.443 1.00 0.00 H new ATOM 0 HA VAL A2038 -1.457 4.880 -0.519 1.00 0.00 H new ATOM 0 HB VAL A2038 -0.016 6.868 -0.892 1.00 0.00 H new ATOM 0 HG11 VAL A2038 2.020 5.569 -1.410 1.00 0.00 H new ATOM 0 HG12 VAL A2038 0.938 4.692 -0.302 1.00 0.00 H new ATOM 0 HG13 VAL A2038 1.006 4.241 -2.022 1.00 0.00 H new ATOM 0 HG21 VAL A2038 1.120 7.128 -3.057 1.00 0.00 H new ATOM 0 HG22 VAL A2038 0.077 5.864 -3.749 1.00 0.00 H new ATOM 0 HG23 VAL A2038 -0.634 7.396 -3.188 1.00 0.00 H new ATOM 181 N ILE A2039 -2.845 6.959 -0.445 1.00 0.00 N ATOM 182 CA ILE A2039 -3.900 7.912 -0.354 1.00 0.00 C ATOM 183 C ILE A2039 -3.367 9.226 0.203 1.00 0.00 C ATOM 184 O ILE A2039 -2.508 9.237 1.095 1.00 0.00 O ATOM 185 CB ILE A2039 -5.079 7.382 0.536 1.00 0.00 C ATOM 186 CG1 ILE A2039 -6.294 8.323 0.441 1.00 0.00 C ATOM 187 CG2 ILE A2039 -4.637 7.206 2.007 1.00 0.00 C ATOM 188 CD1 ILE A2039 -7.516 7.840 1.199 1.00 0.00 C ATOM 0 H ILE A2039 -2.368 6.776 0.438 1.00 0.00 H new ATOM 0 HA ILE A2039 -4.292 8.078 -1.357 1.00 0.00 H new ATOM 0 HB ILE A2039 -5.370 6.402 0.157 1.00 0.00 H new ATOM 0 HG12 ILE A2039 -6.010 9.304 0.820 1.00 0.00 H new ATOM 0 HG13 ILE A2039 -6.559 8.451 -0.609 1.00 0.00 H new ATOM 0 HG21 ILE A2039 -5.476 6.838 2.597 1.00 0.00 H new ATOM 0 HG22 ILE A2039 -3.816 6.491 2.057 1.00 0.00 H new ATOM 0 HG23 ILE A2039 -4.307 8.165 2.405 1.00 0.00 H new ATOM 0 HD11 ILE A2039 -8.326 8.560 1.080 1.00 0.00 H new ATOM 0 HD12 ILE A2039 -7.830 6.873 0.806 1.00 0.00 H new ATOM 0 HD13 ILE A2039 -7.272 7.740 2.257 1.00 0.00 H new ATOM 200 N ASN A2040 -3.802 10.313 -0.378 1.00 0.00 N ATOM 201 CA ASN A2040 -3.493 11.623 0.150 1.00 0.00 C ATOM 202 C ASN A2040 -4.309 11.767 1.391 1.00 0.00 C ATOM 203 O ASN A2040 -5.536 11.657 1.334 1.00 0.00 O ATOM 204 CB ASN A2040 -3.873 12.734 -0.826 1.00 0.00 C ATOM 205 CG ASN A2040 -3.482 14.115 -0.317 1.00 0.00 C ATOM 206 OD1 ASN A2040 -4.220 14.741 0.434 1.00 0.00 O ATOM 207 ND2 ASN A2040 -2.359 14.606 -0.743 1.00 0.00 N ATOM 0 H ASN A2040 -4.375 10.320 -1.222 1.00 0.00 H new ATOM 0 HA ASN A2040 -2.422 11.710 0.333 1.00 0.00 H new ATOM 0 HB2 ASN A2040 -3.388 12.553 -1.785 1.00 0.00 H new ATOM 0 HB3 ASN A2040 -4.948 12.706 -1.003 1.00 0.00 H new ATOM 0 HD21 ASN A2040 -2.068 15.540 -0.453 1.00 0.00 H new ATOM 0 HD22 ASN A2040 -1.767 14.058 -1.368 1.00 0.00 H new ATOM 214 N LYS A2041 -3.655 12.018 2.485 1.00 0.00 N ATOM 215 CA LYS A2041 -4.292 12.041 3.790 1.00 0.00 C ATOM 216 C LYS A2041 -5.397 13.083 3.894 1.00 0.00 C ATOM 217 O LYS A2041 -6.336 12.915 4.669 1.00 0.00 O ATOM 218 CB LYS A2041 -3.268 12.313 4.871 1.00 0.00 C ATOM 219 CG LYS A2041 -2.136 11.312 4.964 1.00 0.00 C ATOM 220 CD LYS A2041 -1.176 11.761 6.030 1.00 0.00 C ATOM 221 CE LYS A2041 0.003 10.833 6.195 1.00 0.00 C ATOM 222 NZ LYS A2041 0.936 11.332 7.226 1.00 0.00 N ATOM 0 H LYS A2041 -2.655 12.216 2.509 1.00 0.00 H new ATOM 0 HA LYS A2041 -4.743 11.058 3.924 1.00 0.00 H new ATOM 0 HB2 LYS A2041 -2.842 13.302 4.703 1.00 0.00 H new ATOM 0 HB3 LYS A2041 -3.780 12.346 5.832 1.00 0.00 H new ATOM 0 HG2 LYS A2041 -2.526 10.322 5.201 1.00 0.00 H new ATOM 0 HG3 LYS A2041 -1.624 11.232 4.005 1.00 0.00 H new ATOM 0 HD2 LYS A2041 -0.813 12.760 5.786 1.00 0.00 H new ATOM 0 HD3 LYS A2041 -1.706 11.837 6.979 1.00 0.00 H new ATOM 0 HE2 LYS A2041 -0.349 9.839 6.470 1.00 0.00 H new ATOM 0 HE3 LYS A2041 0.527 10.734 5.244 1.00 0.00 H new ATOM 0 HZ1 LYS A2041 1.652 10.605 7.427 1.00 0.00 H new ATOM 0 HZ2 LYS A2041 1.404 12.194 6.882 1.00 0.00 H new ATOM 0 HZ3 LYS A2041 0.409 11.548 8.096 1.00 0.00 H new ATOM 236 N VAL A2042 -5.284 14.142 3.140 1.00 0.00 N ATOM 237 CA VAL A2042 -6.233 15.220 3.232 1.00 0.00 C ATOM 238 C VAL A2042 -7.294 15.143 2.127 1.00 0.00 C ATOM 239 O VAL A2042 -8.486 14.980 2.399 1.00 0.00 O ATOM 240 CB VAL A2042 -5.509 16.587 3.163 1.00 0.00 C ATOM 241 CG1 VAL A2042 -6.481 17.744 3.344 1.00 0.00 C ATOM 242 CG2 VAL A2042 -4.395 16.657 4.197 1.00 0.00 C ATOM 0 H VAL A2042 -4.543 14.283 2.453 1.00 0.00 H new ATOM 0 HA VAL A2042 -6.738 15.123 4.193 1.00 0.00 H new ATOM 0 HB VAL A2042 -5.068 16.677 2.170 1.00 0.00 H new ATOM 0 HG11 VAL A2042 -5.938 18.687 3.290 1.00 0.00 H new ATOM 0 HG12 VAL A2042 -7.234 17.713 2.557 1.00 0.00 H new ATOM 0 HG13 VAL A2042 -6.968 17.661 4.315 1.00 0.00 H new ATOM 0 HG21 VAL A2042 -3.899 17.625 4.132 1.00 0.00 H new ATOM 0 HG22 VAL A2042 -4.816 16.531 5.194 1.00 0.00 H new ATOM 0 HG23 VAL A2042 -3.671 15.865 4.006 1.00 0.00 H new ATOM 252 N ASP A2043 -6.848 15.195 0.889 1.00 0.00 N ATOM 253 CA ASP A2043 -7.761 15.326 -0.245 1.00 0.00 C ATOM 254 C ASP A2043 -8.425 14.007 -0.628 1.00 0.00 C ATOM 255 O ASP A2043 -9.509 13.994 -1.199 1.00 0.00 O ATOM 256 CB ASP A2043 -7.054 15.971 -1.446 1.00 0.00 C ATOM 257 CG ASP A2043 -8.014 16.345 -2.552 1.00 0.00 C ATOM 258 OD1 ASP A2043 -9.131 16.812 -2.248 1.00 0.00 O ATOM 259 OD2 ASP A2043 -7.671 16.194 -3.742 1.00 0.00 O ATOM 0 H ASP A2043 -5.861 15.149 0.635 1.00 0.00 H new ATOM 0 HA ASP A2043 -8.566 15.988 0.074 1.00 0.00 H new ATOM 0 HB2 ASP A2043 -6.522 16.863 -1.114 1.00 0.00 H new ATOM 0 HB3 ASP A2043 -6.306 15.281 -1.837 1.00 0.00 H new ATOM 264 N GLY A2044 -7.785 12.904 -0.307 1.00 0.00 N ATOM 265 CA GLY A2044 -8.379 11.617 -0.579 1.00 0.00 C ATOM 266 C GLY A2044 -7.972 11.081 -1.918 1.00 0.00 C ATOM 267 O GLY A2044 -8.615 10.180 -2.463 1.00 0.00 O ATOM 0 H GLY A2044 -6.867 12.873 0.136 1.00 0.00 H new ATOM 0 HA2 GLY A2044 -8.086 10.911 0.198 1.00 0.00 H new ATOM 0 HA3 GLY A2044 -9.465 11.703 -0.538 1.00 0.00 H new ATOM 271 N THR A2045 -6.923 11.655 -2.464 1.00 0.00 N ATOM 272 CA THR A2045 -6.377 11.224 -3.715 1.00 0.00 C ATOM 273 C THR A2045 -5.827 9.805 -3.560 1.00 0.00 C ATOM 274 O THR A2045 -4.886 9.590 -2.801 1.00 0.00 O ATOM 275 CB THR A2045 -5.245 12.165 -4.126 1.00 0.00 C ATOM 276 OG1 THR A2045 -5.671 13.516 -3.895 1.00 0.00 O ATOM 277 CG2 THR A2045 -4.910 11.994 -5.598 1.00 0.00 C ATOM 0 H THR A2045 -6.427 12.440 -2.042 1.00 0.00 H new ATOM 0 HA THR A2045 -7.154 11.236 -4.479 1.00 0.00 H new ATOM 0 HB THR A2045 -4.356 11.933 -3.539 1.00 0.00 H new ATOM 0 HG1 THR A2045 -4.955 14.133 -4.152 1.00 0.00 H new ATOM 0 HG21 THR A2045 -4.102 12.673 -5.869 1.00 0.00 H new ATOM 0 HG22 THR A2045 -4.597 10.966 -5.783 1.00 0.00 H new ATOM 0 HG23 THR A2045 -5.790 12.219 -6.200 1.00 0.00 H new ATOM 285 N LEU A2046 -6.425 8.859 -4.232 1.00 0.00 N ATOM 286 CA LEU A2046 -6.017 7.483 -4.109 1.00 0.00 C ATOM 287 C LEU A2046 -5.317 7.032 -5.371 1.00 0.00 C ATOM 288 O LEU A2046 -5.904 7.043 -6.465 1.00 0.00 O ATOM 289 CB LEU A2046 -7.218 6.586 -3.810 1.00 0.00 C ATOM 290 CG LEU A2046 -6.907 5.099 -3.614 1.00 0.00 C ATOM 291 CD1 LEU A2046 -6.006 4.882 -2.412 1.00 0.00 C ATOM 292 CD2 LEU A2046 -8.180 4.303 -3.466 1.00 0.00 C ATOM 0 H LEU A2046 -7.201 9.016 -4.875 1.00 0.00 H new ATOM 0 HA LEU A2046 -5.320 7.402 -3.275 1.00 0.00 H new ATOM 0 HB2 LEU A2046 -7.709 6.957 -2.910 1.00 0.00 H new ATOM 0 HB3 LEU A2046 -7.933 6.684 -4.627 1.00 0.00 H new ATOM 0 HG LEU A2046 -6.379 4.749 -4.501 1.00 0.00 H new ATOM 0 HD11 LEU A2046 -5.802 3.817 -2.298 1.00 0.00 H new ATOM 0 HD12 LEU A2046 -5.068 5.417 -2.559 1.00 0.00 H new ATOM 0 HD13 LEU A2046 -6.500 5.255 -1.515 1.00 0.00 H new ATOM 0 HD21 LEU A2046 -7.936 3.250 -3.328 1.00 0.00 H new ATOM 0 HD22 LEU A2046 -8.736 4.663 -2.600 1.00 0.00 H new ATOM 0 HD23 LEU A2046 -8.789 4.420 -4.363 1.00 0.00 H new ATOM 304 N LEU A2047 -4.088 6.638 -5.224 1.00 0.00 N ATOM 305 CA LEU A2047 -3.276 6.223 -6.340 1.00 0.00 C ATOM 306 C LEU A2047 -3.266 4.728 -6.448 1.00 0.00 C ATOM 307 O LEU A2047 -2.747 4.033 -5.579 1.00 0.00 O ATOM 308 CB LEU A2047 -1.844 6.757 -6.220 1.00 0.00 C ATOM 309 CG LEU A2047 -1.683 8.282 -6.098 1.00 0.00 C ATOM 310 CD1 LEU A2047 -0.214 8.658 -6.074 1.00 0.00 C ATOM 311 CD2 LEU A2047 -2.405 9.010 -7.226 1.00 0.00 C ATOM 0 H LEU A2047 -3.613 6.593 -4.323 1.00 0.00 H new ATOM 0 HA LEU A2047 -3.714 6.642 -7.246 1.00 0.00 H new ATOM 0 HB2 LEU A2047 -1.381 6.295 -5.348 1.00 0.00 H new ATOM 0 HB3 LEU A2047 -1.283 6.424 -7.093 1.00 0.00 H new ATOM 0 HG LEU A2047 -2.140 8.593 -5.158 1.00 0.00 H new ATOM 0 HD11 LEU A2047 -0.117 9.740 -5.987 1.00 0.00 H new ATOM 0 HD12 LEU A2047 0.270 8.181 -5.222 1.00 0.00 H new ATOM 0 HD13 LEU A2047 0.262 8.324 -6.996 1.00 0.00 H new ATOM 0 HD21 LEU A2047 -2.271 10.085 -7.109 1.00 0.00 H new ATOM 0 HD22 LEU A2047 -1.993 8.695 -8.185 1.00 0.00 H new ATOM 0 HD23 LEU A2047 -3.468 8.771 -7.192 1.00 0.00 H new ATOM 323 N VAL A2048 -3.886 4.244 -7.486 1.00 0.00 N ATOM 324 CA VAL A2048 -3.938 2.839 -7.788 1.00 0.00 C ATOM 325 C VAL A2048 -3.411 2.625 -9.190 1.00 0.00 C ATOM 326 O VAL A2048 -3.201 3.602 -9.935 1.00 0.00 O ATOM 327 CB VAL A2048 -5.387 2.253 -7.684 1.00 0.00 C ATOM 328 CG1 VAL A2048 -5.905 2.318 -6.254 1.00 0.00 C ATOM 329 CG2 VAL A2048 -6.347 2.980 -8.623 1.00 0.00 C ATOM 0 H VAL A2048 -4.381 4.826 -8.162 1.00 0.00 H new ATOM 0 HA VAL A2048 -3.326 2.317 -7.052 1.00 0.00 H new ATOM 0 HB VAL A2048 -5.336 1.207 -7.986 1.00 0.00 H new ATOM 0 HG11 VAL A2048 -6.913 1.904 -6.213 1.00 0.00 H new ATOM 0 HG12 VAL A2048 -5.249 1.741 -5.603 1.00 0.00 H new ATOM 0 HG13 VAL A2048 -5.925 3.356 -5.921 1.00 0.00 H new ATOM 0 HG21 VAL A2048 -7.344 2.550 -8.528 1.00 0.00 H new ATOM 0 HG22 VAL A2048 -6.381 4.038 -8.361 1.00 0.00 H new ATOM 0 HG23 VAL A2048 -6.002 2.872 -9.651 1.00 0.00 H new ATOM 339 N GLY A2049 -3.170 1.386 -9.540 1.00 0.00 N ATOM 340 CA GLY A2049 -2.714 1.066 -10.866 1.00 0.00 C ATOM 341 C GLY A2049 -1.304 1.537 -11.117 1.00 0.00 C ATOM 342 O GLY A2049 -0.463 1.496 -10.218 1.00 0.00 O ATOM 0 H GLY A2049 -3.283 0.582 -8.922 1.00 0.00 H new ATOM 0 HA2 GLY A2049 -2.766 -0.013 -11.015 1.00 0.00 H new ATOM 0 HA3 GLY A2049 -3.382 1.521 -11.597 1.00 0.00 H new ATOM 346 N GLU A2050 -1.059 2.054 -12.305 1.00 0.00 N ATOM 347 CA GLU A2050 0.277 2.480 -12.703 1.00 0.00 C ATOM 348 C GLU A2050 0.622 3.861 -12.152 1.00 0.00 C ATOM 349 O GLU A2050 1.716 4.396 -12.373 1.00 0.00 O ATOM 350 CB GLU A2050 0.451 2.410 -14.225 1.00 0.00 C ATOM 351 CG GLU A2050 -0.465 3.338 -15.014 1.00 0.00 C ATOM 352 CD GLU A2050 -0.282 3.212 -16.509 1.00 0.00 C ATOM 353 OE1 GLU A2050 0.603 3.893 -17.084 1.00 0.00 O ATOM 354 OE2 GLU A2050 -1.031 2.443 -17.148 1.00 0.00 O ATOM 0 H GLU A2050 -1.773 2.192 -13.021 1.00 0.00 H new ATOM 0 HA GLU A2050 0.988 1.782 -12.261 1.00 0.00 H new ATOM 0 HB2 GLU A2050 1.486 2.649 -14.470 1.00 0.00 H new ATOM 0 HB3 GLU A2050 0.275 1.385 -14.550 1.00 0.00 H new ATOM 0 HG2 GLU A2050 -1.502 3.119 -14.760 1.00 0.00 H new ATOM 0 HG3 GLU A2050 -0.275 4.369 -14.715 1.00 0.00 H new ATOM 361 N ASP A2051 -0.304 4.435 -11.439 1.00 0.00 N ATOM 362 CA ASP A2051 -0.081 5.705 -10.792 1.00 0.00 C ATOM 363 C ASP A2051 0.317 5.512 -9.360 1.00 0.00 C ATOM 364 O ASP A2051 0.675 6.465 -8.671 1.00 0.00 O ATOM 365 CB ASP A2051 -1.300 6.592 -10.888 1.00 0.00 C ATOM 366 CG ASP A2051 -1.428 7.247 -12.235 1.00 0.00 C ATOM 367 OD1 ASP A2051 -0.621 8.147 -12.550 1.00 0.00 O ATOM 368 OD2 ASP A2051 -2.295 6.847 -13.025 1.00 0.00 O ATOM 0 H ASP A2051 -1.233 4.041 -11.287 1.00 0.00 H new ATOM 0 HA ASP A2051 0.738 6.201 -11.313 1.00 0.00 H new ATOM 0 HB2 ASP A2051 -2.193 6.000 -10.689 1.00 0.00 H new ATOM 0 HB3 ASP A2051 -1.248 7.361 -10.117 1.00 0.00 H new ATOM 373 N ALA A2052 0.276 4.280 -8.913 1.00 0.00 N ATOM 374 CA ALA A2052 0.658 3.981 -7.574 1.00 0.00 C ATOM 375 C ALA A2052 2.160 3.736 -7.538 1.00 0.00 C ATOM 376 O ALA A2052 2.700 3.071 -8.445 1.00 0.00 O ATOM 377 CB ALA A2052 -0.138 2.805 -7.050 1.00 0.00 C ATOM 0 H ALA A2052 -0.020 3.475 -9.465 1.00 0.00 H new ATOM 0 HA ALA A2052 0.436 4.821 -6.916 1.00 0.00 H new ATOM 0 HB1 ALA A2052 0.165 2.588 -6.026 1.00 0.00 H new ATOM 0 HB2 ALA A2052 -1.201 3.047 -7.071 1.00 0.00 H new ATOM 0 HB3 ALA A2052 0.048 1.932 -7.676 1.00 0.00 H new ATOM 383 N PRO A2053 2.856 4.314 -6.531 1.00 0.00 N ATOM 384 CA PRO A2053 4.327 4.263 -6.406 1.00 0.00 C ATOM 385 C PRO A2053 4.928 2.861 -6.398 1.00 0.00 C ATOM 386 O PRO A2053 4.258 1.852 -6.059 1.00 0.00 O ATOM 387 CB PRO A2053 4.596 4.934 -5.056 1.00 0.00 C ATOM 388 CG PRO A2053 3.433 5.818 -4.850 1.00 0.00 C ATOM 389 CD PRO A2053 2.263 5.085 -5.423 1.00 0.00 C ATOM 0 HA PRO A2053 4.786 4.744 -7.270 1.00 0.00 H new ATOM 0 HB2 PRO A2053 4.683 4.198 -4.256 1.00 0.00 H new ATOM 0 HB3 PRO A2053 5.528 5.500 -5.072 1.00 0.00 H new ATOM 0 HG2 PRO A2053 3.283 6.028 -3.791 1.00 0.00 H new ATOM 0 HG3 PRO A2053 3.577 6.777 -5.348 1.00 0.00 H new ATOM 0 HD2 PRO A2053 1.795 4.434 -4.685 1.00 0.00 H new ATOM 0 HD3 PRO A2053 1.493 5.770 -5.777 1.00 0.00 H new ATOM 397 N ARG A2054 6.210 2.810 -6.737 1.00 0.00 N ATOM 398 CA ARG A2054 6.956 1.618 -6.766 1.00 0.00 C ATOM 399 C ARG A2054 7.107 1.118 -5.357 1.00 0.00 C ATOM 400 O ARG A2054 7.642 1.803 -4.503 1.00 0.00 O ATOM 401 CB ARG A2054 8.315 1.882 -7.403 1.00 0.00 C ATOM 402 CG ARG A2054 9.159 0.646 -7.617 1.00 0.00 C ATOM 403 CD ARG A2054 10.418 0.979 -8.403 1.00 0.00 C ATOM 404 NE ARG A2054 10.101 1.509 -9.735 1.00 0.00 N ATOM 405 CZ ARG A2054 10.710 2.552 -10.330 1.00 0.00 C ATOM 406 NH1 ARG A2054 11.726 3.184 -9.735 1.00 0.00 N ATOM 407 NH2 ARG A2054 10.309 2.945 -11.531 1.00 0.00 N ATOM 0 H ARG A2054 6.748 3.635 -7.002 1.00 0.00 H new ATOM 0 HA ARG A2054 6.447 0.860 -7.361 1.00 0.00 H new ATOM 0 HB2 ARG A2054 8.162 2.373 -8.364 1.00 0.00 H new ATOM 0 HB3 ARG A2054 8.868 2.579 -6.773 1.00 0.00 H new ATOM 0 HG2 ARG A2054 9.430 0.214 -6.654 1.00 0.00 H new ATOM 0 HG3 ARG A2054 8.580 -0.107 -8.152 1.00 0.00 H new ATOM 0 HD2 ARG A2054 11.009 1.710 -7.851 1.00 0.00 H new ATOM 0 HD3 ARG A2054 11.032 0.084 -8.504 1.00 0.00 H new ATOM 0 HE ARG A2054 9.355 1.047 -10.255 1.00 0.00 H new ATOM 0 HH11 ARG A2054 12.050 2.878 -8.818 1.00 0.00 H new ATOM 0 HH12 ARG A2054 12.177 3.973 -10.198 1.00 0.00 H new ATOM 0 HH21 ARG A2054 9.544 2.458 -11.998 1.00 0.00 H new ATOM 0 HH22 ARG A2054 10.765 3.734 -11.988 1.00 0.00 H new ATOM 421 N ARG A2055 6.629 -0.065 -5.151 1.00 0.00 N ATOM 422 CA ARG A2055 6.592 -0.741 -3.867 1.00 0.00 C ATOM 423 C ARG A2055 7.934 -0.707 -3.124 1.00 0.00 C ATOM 424 O ARG A2055 7.983 -0.367 -1.953 1.00 0.00 O ATOM 425 CB ARG A2055 6.086 -2.185 -4.037 1.00 0.00 C ATOM 426 CG ARG A2055 6.753 -2.994 -5.165 1.00 0.00 C ATOM 427 CD ARG A2055 6.108 -2.812 -6.562 1.00 0.00 C ATOM 428 NE ARG A2055 6.937 -3.406 -7.628 1.00 0.00 N ATOM 429 CZ ARG A2055 6.550 -3.629 -8.911 1.00 0.00 C ATOM 430 NH1 ARG A2055 5.271 -3.479 -9.274 1.00 0.00 N ATOM 431 NH2 ARG A2055 7.441 -4.039 -9.807 1.00 0.00 N ATOM 0 H ARG A2055 6.230 -0.627 -5.903 1.00 0.00 H new ATOM 0 HA ARG A2055 5.891 -0.189 -3.241 1.00 0.00 H new ATOM 0 HB2 ARG A2055 6.234 -2.716 -3.097 1.00 0.00 H new ATOM 0 HB3 ARG A2055 5.012 -2.156 -4.221 1.00 0.00 H new ATOM 0 HG2 ARG A2055 7.803 -2.709 -5.225 1.00 0.00 H new ATOM 0 HG3 ARG A2055 6.724 -4.051 -4.901 1.00 0.00 H new ATOM 0 HD2 ARG A2055 5.120 -3.273 -6.570 1.00 0.00 H new ATOM 0 HD3 ARG A2055 5.965 -1.750 -6.761 1.00 0.00 H new ATOM 0 HE ARG A2055 7.889 -3.674 -7.379 1.00 0.00 H new ATOM 0 HH11 ARG A2055 4.575 -3.194 -8.585 1.00 0.00 H new ATOM 0 HH12 ARG A2055 4.992 -3.649 -10.240 1.00 0.00 H new ATOM 0 HH21 ARG A2055 8.412 -4.185 -9.531 1.00 0.00 H new ATOM 0 HH22 ARG A2055 7.154 -4.208 -10.771 1.00 0.00 H new ATOM 445 N ALA A2056 9.011 -1.024 -3.819 1.00 0.00 N ATOM 446 CA ALA A2056 10.354 -0.973 -3.238 1.00 0.00 C ATOM 447 C ALA A2056 10.769 0.453 -2.804 1.00 0.00 C ATOM 448 O ALA A2056 11.569 0.615 -1.889 1.00 0.00 O ATOM 449 CB ALA A2056 11.365 -1.543 -4.216 1.00 0.00 C ATOM 0 H ALA A2056 8.988 -1.322 -4.794 1.00 0.00 H new ATOM 0 HA ALA A2056 10.334 -1.581 -2.333 1.00 0.00 H new ATOM 0 HB1 ALA A2056 12.361 -1.501 -3.775 1.00 0.00 H new ATOM 0 HB2 ALA A2056 11.111 -2.579 -4.440 1.00 0.00 H new ATOM 0 HB3 ALA A2056 11.350 -0.959 -5.136 1.00 0.00 H new ATOM 455 N GLU A2057 10.199 1.474 -3.437 1.00 0.00 N ATOM 456 CA GLU A2057 10.583 2.860 -3.148 1.00 0.00 C ATOM 457 C GLU A2057 9.619 3.487 -2.171 1.00 0.00 C ATOM 458 O GLU A2057 9.931 4.479 -1.527 1.00 0.00 O ATOM 459 CB GLU A2057 10.593 3.703 -4.422 1.00 0.00 C ATOM 460 CG GLU A2057 11.415 3.119 -5.540 1.00 0.00 C ATOM 461 CD GLU A2057 12.823 2.781 -5.112 1.00 0.00 C ATOM 462 OE1 GLU A2057 13.659 3.704 -4.933 1.00 0.00 O ATOM 463 OE2 GLU A2057 13.131 1.587 -4.973 1.00 0.00 O ATOM 0 H GLU A2057 9.475 1.374 -4.148 1.00 0.00 H new ATOM 0 HA GLU A2057 11.584 2.835 -2.718 1.00 0.00 H new ATOM 0 HB2 GLU A2057 9.567 3.831 -4.768 1.00 0.00 H new ATOM 0 HB3 GLU A2057 10.975 4.696 -4.185 1.00 0.00 H new ATOM 0 HG2 GLU A2057 10.927 2.219 -5.913 1.00 0.00 H new ATOM 0 HG3 GLU A2057 11.451 3.828 -6.367 1.00 0.00 H new ATOM 470 N LEU A2058 8.456 2.881 -2.076 1.00 0.00 N ATOM 471 CA LEU A2058 7.345 3.344 -1.260 1.00 0.00 C ATOM 472 C LEU A2058 7.762 3.594 0.188 1.00 0.00 C ATOM 473 O LEU A2058 7.342 4.586 0.793 1.00 0.00 O ATOM 474 CB LEU A2058 6.181 2.315 -1.389 1.00 0.00 C ATOM 475 CG LEU A2058 4.847 2.578 -0.654 1.00 0.00 C ATOM 476 CD1 LEU A2058 4.924 2.269 0.835 1.00 0.00 C ATOM 477 CD2 LEU A2058 4.380 4.004 -0.887 1.00 0.00 C ATOM 0 H LEU A2058 8.246 2.020 -2.582 1.00 0.00 H new ATOM 0 HA LEU A2058 7.000 4.313 -1.622 1.00 0.00 H new ATOM 0 HB2 LEU A2058 5.954 2.210 -2.450 1.00 0.00 H new ATOM 0 HB3 LEU A2058 6.558 1.351 -1.047 1.00 0.00 H new ATOM 0 HG LEU A2058 4.113 1.892 -1.077 1.00 0.00 H new ATOM 0 HD11 LEU A2058 3.959 2.472 1.299 1.00 0.00 H new ATOM 0 HD12 LEU A2058 5.180 1.219 0.976 1.00 0.00 H new ATOM 0 HD13 LEU A2058 5.688 2.894 1.297 1.00 0.00 H new ATOM 0 HD21 LEU A2058 3.439 4.169 -0.361 1.00 0.00 H new ATOM 0 HD22 LEU A2058 5.132 4.699 -0.513 1.00 0.00 H new ATOM 0 HD23 LEU A2058 4.233 4.169 -1.954 1.00 0.00 H new ATOM 489 N GLU A2059 8.612 2.719 0.707 1.00 0.00 N ATOM 490 CA GLU A2059 9.098 2.797 2.081 1.00 0.00 C ATOM 491 C GLU A2059 9.741 4.168 2.320 1.00 0.00 C ATOM 492 O GLU A2059 9.331 4.930 3.193 1.00 0.00 O ATOM 493 CB GLU A2059 10.132 1.685 2.330 1.00 0.00 C ATOM 494 CG GLU A2059 9.704 0.324 1.789 1.00 0.00 C ATOM 495 CD GLU A2059 10.630 -0.808 2.188 1.00 0.00 C ATOM 496 OE1 GLU A2059 11.818 -0.804 1.806 1.00 0.00 O ATOM 497 OE2 GLU A2059 10.188 -1.738 2.883 1.00 0.00 O ATOM 0 H GLU A2059 8.988 1.928 0.184 1.00 0.00 H new ATOM 0 HA GLU A2059 8.262 2.667 2.768 1.00 0.00 H new ATOM 0 HB2 GLU A2059 11.078 1.969 1.869 1.00 0.00 H new ATOM 0 HB3 GLU A2059 10.312 1.601 3.402 1.00 0.00 H new ATOM 0 HG2 GLU A2059 8.698 0.101 2.145 1.00 0.00 H new ATOM 0 HG3 GLU A2059 9.654 0.375 0.701 1.00 0.00 H new ATOM 504 N MET A2060 10.700 4.480 1.475 1.00 0.00 N ATOM 505 CA MET A2060 11.439 5.747 1.512 1.00 0.00 C ATOM 506 C MET A2060 10.537 6.929 1.140 1.00 0.00 C ATOM 507 O MET A2060 10.630 8.009 1.724 1.00 0.00 O ATOM 508 CB MET A2060 12.614 5.674 0.532 1.00 0.00 C ATOM 509 CG MET A2060 13.434 6.948 0.422 1.00 0.00 C ATOM 510 SD MET A2060 14.729 6.836 -0.839 1.00 0.00 S ATOM 511 CE MET A2060 15.712 5.484 -0.195 1.00 0.00 C ATOM 0 H MET A2060 11.002 3.857 0.726 1.00 0.00 H new ATOM 0 HA MET A2060 11.803 5.904 2.528 1.00 0.00 H new ATOM 0 HB2 MET A2060 13.272 4.860 0.836 1.00 0.00 H new ATOM 0 HB3 MET A2060 12.229 5.420 -0.456 1.00 0.00 H new ATOM 0 HG2 MET A2060 12.773 7.782 0.186 1.00 0.00 H new ATOM 0 HG3 MET A2060 13.890 7.167 1.388 1.00 0.00 H new ATOM 0 HE1 MET A2060 16.697 5.496 -0.661 1.00 0.00 H new ATOM 0 HE2 MET A2060 15.820 5.594 0.884 1.00 0.00 H new ATOM 0 HE3 MET A2060 15.218 4.538 -0.416 1.00 0.00 H new ATOM 521 N TRP A2061 9.657 6.694 0.189 1.00 0.00 N ATOM 522 CA TRP A2061 8.760 7.712 -0.345 1.00 0.00 C ATOM 523 C TRP A2061 7.858 8.262 0.770 1.00 0.00 C ATOM 524 O TRP A2061 7.696 9.479 0.921 1.00 0.00 O ATOM 525 CB TRP A2061 7.938 7.094 -1.479 1.00 0.00 C ATOM 526 CG TRP A2061 7.182 8.065 -2.322 1.00 0.00 C ATOM 527 CD1 TRP A2061 7.707 8.922 -3.242 1.00 0.00 C ATOM 528 CD2 TRP A2061 5.765 8.256 -2.358 1.00 0.00 C ATOM 529 NE1 TRP A2061 6.706 9.631 -3.848 1.00 0.00 N ATOM 530 CE2 TRP A2061 5.504 9.247 -3.321 1.00 0.00 C ATOM 531 CE3 TRP A2061 4.693 7.691 -1.667 1.00 0.00 C ATOM 532 CZ2 TRP A2061 4.216 9.684 -3.614 1.00 0.00 C ATOM 533 CZ3 TRP A2061 3.416 8.124 -1.958 1.00 0.00 C ATOM 534 CH2 TRP A2061 3.189 9.111 -2.927 1.00 0.00 C ATOM 0 H TRP A2061 9.539 5.778 -0.245 1.00 0.00 H new ATOM 0 HA TRP A2061 9.334 8.550 -0.741 1.00 0.00 H new ATOM 0 HB2 TRP A2061 8.608 6.525 -2.123 1.00 0.00 H new ATOM 0 HB3 TRP A2061 7.231 6.385 -1.048 1.00 0.00 H new ATOM 0 HD1 TRP A2061 8.759 9.026 -3.461 1.00 0.00 H new ATOM 0 HE1 TRP A2061 6.836 10.333 -4.576 1.00 0.00 H new ATOM 0 HE3 TRP A2061 4.859 6.930 -0.919 1.00 0.00 H new ATOM 0 HZ2 TRP A2061 4.038 10.447 -4.357 1.00 0.00 H new ATOM 0 HZ3 TRP A2061 2.577 7.695 -1.430 1.00 0.00 H new ATOM 0 HH2 TRP A2061 2.176 9.424 -3.134 1.00 0.00 H new ATOM 545 N LEU A2062 7.316 7.363 1.575 1.00 0.00 N ATOM 546 CA LEU A2062 6.483 7.746 2.706 1.00 0.00 C ATOM 547 C LEU A2062 7.288 8.455 3.783 1.00 0.00 C ATOM 548 O LEU A2062 6.772 9.328 4.476 1.00 0.00 O ATOM 549 CB LEU A2062 5.733 6.562 3.294 1.00 0.00 C ATOM 550 CG LEU A2062 4.696 5.902 2.390 1.00 0.00 C ATOM 551 CD1 LEU A2062 3.968 4.818 3.143 1.00 0.00 C ATOM 552 CD2 LEU A2062 3.709 6.923 1.845 1.00 0.00 C ATOM 0 H LEU A2062 7.438 6.356 1.466 1.00 0.00 H new ATOM 0 HA LEU A2062 5.743 8.446 2.318 1.00 0.00 H new ATOM 0 HB2 LEU A2062 6.462 5.806 3.587 1.00 0.00 H new ATOM 0 HB3 LEU A2062 5.233 6.892 4.204 1.00 0.00 H new ATOM 0 HG LEU A2062 5.218 5.458 1.543 1.00 0.00 H new ATOM 0 HD11 LEU A2062 3.230 4.353 2.489 1.00 0.00 H new ATOM 0 HD12 LEU A2062 4.682 4.065 3.478 1.00 0.00 H new ATOM 0 HD13 LEU A2062 3.465 5.251 4.008 1.00 0.00 H new ATOM 0 HD21 LEU A2062 2.983 6.422 1.205 1.00 0.00 H new ATOM 0 HD22 LEU A2062 3.190 7.405 2.673 1.00 0.00 H new ATOM 0 HD23 LEU A2062 4.246 7.675 1.266 1.00 0.00 H new ATOM 564 N GLN A2063 8.548 8.068 3.935 1.00 0.00 N ATOM 565 CA GLN A2063 9.437 8.678 4.914 1.00 0.00 C ATOM 566 C GLN A2063 9.685 10.156 4.608 1.00 0.00 C ATOM 567 O GLN A2063 9.917 10.962 5.519 1.00 0.00 O ATOM 568 CB GLN A2063 10.754 7.920 4.991 1.00 0.00 C ATOM 569 CG GLN A2063 10.624 6.500 5.519 1.00 0.00 C ATOM 570 CD GLN A2063 9.992 6.439 6.898 1.00 0.00 C ATOM 571 OE1 GLN A2063 8.767 6.349 7.035 1.00 0.00 O ATOM 572 NE2 GLN A2063 10.807 6.467 7.918 1.00 0.00 N ATOM 0 H GLN A2063 8.981 7.326 3.385 1.00 0.00 H new ATOM 0 HA GLN A2063 8.944 8.620 5.884 1.00 0.00 H new ATOM 0 HB2 GLN A2063 11.200 7.887 3.997 1.00 0.00 H new ATOM 0 HB3 GLN A2063 11.442 8.473 5.631 1.00 0.00 H new ATOM 0 HG2 GLN A2063 10.025 5.912 4.824 1.00 0.00 H new ATOM 0 HG3 GLN A2063 11.611 6.040 5.556 1.00 0.00 H new ATOM 0 HE21 GLN A2063 11.813 6.542 7.765 1.00 0.00 H new ATOM 0 HE22 GLN A2063 10.438 6.414 8.867 1.00 0.00 H new ATOM 581 N GLY A2064 9.649 10.503 3.337 1.00 0.00 N ATOM 582 CA GLY A2064 9.781 11.892 2.933 1.00 0.00 C ATOM 583 C GLY A2064 8.512 12.684 3.230 1.00 0.00 C ATOM 584 O GLY A2064 8.566 13.896 3.485 1.00 0.00 O ATOM 0 H GLY A2064 9.530 9.845 2.566 1.00 0.00 H new ATOM 0 HA2 GLY A2064 10.624 12.345 3.454 1.00 0.00 H new ATOM 0 HA3 GLY A2064 10.001 11.942 1.867 1.00 0.00 H new ATOM 588 N HIS A2065 7.396 11.966 3.225 1.00 0.00 N ATOM 589 CA HIS A2065 6.042 12.480 3.468 1.00 0.00 C ATOM 590 C HIS A2065 5.586 13.473 2.386 1.00 0.00 C ATOM 591 O HIS A2065 5.779 14.684 2.507 1.00 0.00 O ATOM 592 CB HIS A2065 5.848 13.052 4.893 1.00 0.00 C ATOM 593 CG HIS A2065 4.417 13.417 5.205 1.00 0.00 C ATOM 594 ND1 HIS A2065 3.987 14.688 5.520 1.00 0.00 N ATOM 595 CD2 HIS A2065 3.313 12.632 5.240 1.00 0.00 C ATOM 596 CE1 HIS A2065 2.670 14.644 5.730 1.00 0.00 C ATOM 597 NE2 HIS A2065 2.207 13.412 5.572 1.00 0.00 N ATOM 0 H HIS A2065 7.404 10.962 3.044 1.00 0.00 H new ATOM 0 HA HIS A2065 5.388 11.610 3.401 1.00 0.00 H new ATOM 0 HB2 HIS A2065 6.195 12.318 5.621 1.00 0.00 H new ATOM 0 HB3 HIS A2065 6.474 13.937 5.009 1.00 0.00 H new ATOM 0 HD1 HIS A2065 4.575 15.519 5.582 1.00 0.00 H new ATOM 0 HD2 HIS A2065 3.293 11.570 5.042 1.00 0.00 H new ATOM 0 HE1 HIS A2065 2.063 15.497 5.993 1.00 0.00 H new ATOM 605 N PRO A2066 5.005 12.955 1.304 1.00 0.00 N ATOM 606 CA PRO A2066 4.481 13.760 0.186 1.00 0.00 C ATOM 607 C PRO A2066 2.957 13.974 0.303 1.00 0.00 C ATOM 608 O PRO A2066 2.271 14.161 -0.701 1.00 0.00 O ATOM 609 CB PRO A2066 4.762 12.819 -0.971 1.00 0.00 C ATOM 610 CG PRO A2066 4.392 11.490 -0.403 1.00 0.00 C ATOM 611 CD PRO A2066 4.861 11.504 1.022 1.00 0.00 C ATOM 0 HA PRO A2066 4.915 14.758 0.116 1.00 0.00 H new ATOM 0 HB2 PRO A2066 4.165 13.066 -1.849 1.00 0.00 H new ATOM 0 HB3 PRO A2066 5.808 12.853 -1.277 1.00 0.00 H new ATOM 0 HG2 PRO A2066 3.315 11.328 -0.458 1.00 0.00 H new ATOM 0 HG3 PRO A2066 4.865 10.682 -0.961 1.00 0.00 H new ATOM 0 HD2 PRO A2066 4.141 11.031 1.690 1.00 0.00 H new ATOM 0 HD3 PRO A2066 5.805 10.972 1.143 1.00 0.00 H new ATOM 619 N GLU A2067 2.460 13.905 1.553 1.00 0.00 N ATOM 620 CA GLU A2067 1.023 14.028 1.948 1.00 0.00 C ATOM 621 C GLU A2067 0.297 12.701 1.808 1.00 0.00 C ATOM 622 O GLU A2067 -0.860 12.561 2.218 1.00 0.00 O ATOM 623 CB GLU A2067 0.241 15.083 1.161 1.00 0.00 C ATOM 624 CG GLU A2067 0.707 16.512 1.267 1.00 0.00 C ATOM 625 CD GLU A2067 -0.155 17.394 0.401 1.00 0.00 C ATOM 626 OE1 GLU A2067 0.168 17.567 -0.797 1.00 0.00 O ATOM 627 OE2 GLU A2067 -1.201 17.878 0.876 1.00 0.00 O ATOM 0 H GLU A2067 3.067 13.756 2.359 1.00 0.00 H new ATOM 0 HA GLU A2067 1.056 14.347 2.990 1.00 0.00 H new ATOM 0 HB2 GLU A2067 0.258 14.800 0.109 1.00 0.00 H new ATOM 0 HB3 GLU A2067 -0.799 15.043 1.485 1.00 0.00 H new ATOM 0 HG2 GLU A2067 0.658 16.845 2.304 1.00 0.00 H new ATOM 0 HG3 GLU A2067 1.749 16.589 0.957 1.00 0.00 H new ATOM 634 N PHE A2068 0.955 11.750 1.217 1.00 0.00 N ATOM 635 CA PHE A2068 0.374 10.447 1.000 1.00 0.00 C ATOM 636 C PHE A2068 0.801 9.467 2.066 1.00 0.00 C ATOM 637 O PHE A2068 1.860 9.620 2.680 1.00 0.00 O ATOM 638 CB PHE A2068 0.728 9.898 -0.388 1.00 0.00 C ATOM 639 CG PHE A2068 0.082 10.619 -1.542 1.00 0.00 C ATOM 640 CD1 PHE A2068 0.575 11.826 -1.997 1.00 0.00 C ATOM 641 CD2 PHE A2068 -1.026 10.081 -2.168 1.00 0.00 C ATOM 642 CE1 PHE A2068 -0.023 12.478 -3.050 1.00 0.00 C ATOM 643 CE2 PHE A2068 -1.630 10.729 -3.225 1.00 0.00 C ATOM 644 CZ PHE A2068 -1.129 11.930 -3.667 1.00 0.00 C ATOM 0 H PHE A2068 1.909 11.849 0.870 1.00 0.00 H new ATOM 0 HA PHE A2068 -0.708 10.570 1.057 1.00 0.00 H new ATOM 0 HB2 PHE A2068 1.810 9.939 -0.513 1.00 0.00 H new ATOM 0 HB3 PHE A2068 0.442 8.847 -0.430 1.00 0.00 H new ATOM 0 HD1 PHE A2068 1.440 12.263 -1.520 1.00 0.00 H new ATOM 0 HD2 PHE A2068 -1.425 9.138 -1.824 1.00 0.00 H new ATOM 0 HE1 PHE A2068 0.374 13.421 -3.395 1.00 0.00 H new ATOM 0 HE2 PHE A2068 -2.494 10.294 -3.704 1.00 0.00 H new ATOM 0 HZ PHE A2068 -1.599 12.443 -4.493 1.00 0.00 H new ATOM 654 N ALA A2069 -0.048 8.503 2.290 1.00 0.00 N ATOM 655 CA ALA A2069 0.171 7.400 3.196 1.00 0.00 C ATOM 656 C ALA A2069 -0.413 6.178 2.533 1.00 0.00 C ATOM 657 O ALA A2069 -0.988 6.303 1.454 1.00 0.00 O ATOM 658 CB ALA A2069 -0.521 7.654 4.524 1.00 0.00 C ATOM 0 H ALA A2069 -0.955 8.459 1.826 1.00 0.00 H new ATOM 0 HA ALA A2069 1.234 7.271 3.402 1.00 0.00 H new ATOM 0 HB1 ALA A2069 -0.344 6.812 5.193 1.00 0.00 H new ATOM 0 HB2 ALA A2069 -0.123 8.564 4.973 1.00 0.00 H new ATOM 0 HB3 ALA A2069 -1.592 7.769 4.360 1.00 0.00 H new ATOM 664 N VAL A2070 -0.287 5.023 3.138 1.00 0.00 N ATOM 665 CA VAL A2070 -0.831 3.817 2.556 1.00 0.00 C ATOM 666 C VAL A2070 -2.349 3.808 2.653 1.00 0.00 C ATOM 667 O VAL A2070 -2.930 4.365 3.596 1.00 0.00 O ATOM 668 CB VAL A2070 -0.258 2.526 3.207 1.00 0.00 C ATOM 669 CG1 VAL A2070 1.235 2.416 2.980 1.00 0.00 C ATOM 670 CG2 VAL A2070 -0.580 2.453 4.700 1.00 0.00 C ATOM 0 H VAL A2070 0.186 4.890 4.032 1.00 0.00 H new ATOM 0 HA VAL A2070 -0.531 3.819 1.508 1.00 0.00 H new ATOM 0 HB VAL A2070 -0.743 1.680 2.721 1.00 0.00 H new ATOM 0 HG11 VAL A2070 1.608 1.504 3.446 1.00 0.00 H new ATOM 0 HG12 VAL A2070 1.439 2.386 1.910 1.00 0.00 H new ATOM 0 HG13 VAL A2070 1.735 3.279 3.420 1.00 0.00 H new ATOM 0 HG21 VAL A2070 -0.163 1.537 5.118 1.00 0.00 H new ATOM 0 HG22 VAL A2070 -0.146 3.314 5.208 1.00 0.00 H new ATOM 0 HG23 VAL A2070 -1.661 2.456 4.840 1.00 0.00 H new ATOM 680 N ASP A2071 -2.977 3.220 1.673 1.00 0.00 N ATOM 681 CA ASP A2071 -4.415 3.088 1.653 1.00 0.00 C ATOM 682 C ASP A2071 -4.897 2.108 2.728 1.00 0.00 C ATOM 683 O ASP A2071 -4.377 0.996 2.847 1.00 0.00 O ATOM 684 CB ASP A2071 -4.876 2.663 0.257 1.00 0.00 C ATOM 685 CG ASP A2071 -6.244 2.030 0.227 1.00 0.00 C ATOM 686 OD1 ASP A2071 -7.228 2.615 0.754 1.00 0.00 O ATOM 687 OD2 ASP A2071 -6.337 0.891 -0.254 1.00 0.00 O ATOM 0 H ASP A2071 -2.509 2.816 0.862 1.00 0.00 H new ATOM 0 HA ASP A2071 -4.860 4.056 1.884 1.00 0.00 H new ATOM 0 HB2 ASP A2071 -4.877 3.536 -0.395 1.00 0.00 H new ATOM 0 HB3 ASP A2071 -4.153 1.959 -0.154 1.00 0.00 H new ATOM 692 N PRO A2072 -5.867 2.527 3.565 1.00 0.00 N ATOM 693 CA PRO A2072 -6.455 1.672 4.598 1.00 0.00 C ATOM 694 C PRO A2072 -7.100 0.395 4.027 1.00 0.00 C ATOM 695 O PRO A2072 -7.165 -0.642 4.707 1.00 0.00 O ATOM 696 CB PRO A2072 -7.523 2.555 5.244 1.00 0.00 C ATOM 697 CG PRO A2072 -7.112 3.951 4.935 1.00 0.00 C ATOM 698 CD PRO A2072 -6.420 3.896 3.607 1.00 0.00 C ATOM 0 HA PRO A2072 -5.694 1.318 5.293 1.00 0.00 H new ATOM 0 HB2 PRO A2072 -8.512 2.337 4.840 1.00 0.00 H new ATOM 0 HB3 PRO A2072 -7.574 2.388 6.320 1.00 0.00 H new ATOM 0 HG2 PRO A2072 -7.977 4.613 4.896 1.00 0.00 H new ATOM 0 HG3 PRO A2072 -6.447 4.341 5.705 1.00 0.00 H new ATOM 0 HD2 PRO A2072 -7.113 4.075 2.785 1.00 0.00 H new ATOM 0 HD3 PRO A2072 -5.635 4.649 3.531 1.00 0.00 H new ATOM 706 N ARG A2073 -7.531 0.452 2.780 1.00 0.00 N ATOM 707 CA ARG A2073 -8.146 -0.697 2.134 1.00 0.00 C ATOM 708 C ARG A2073 -7.031 -1.715 1.796 1.00 0.00 C ATOM 709 O ARG A2073 -7.232 -2.934 1.847 1.00 0.00 O ATOM 710 CB ARG A2073 -8.910 -0.225 0.891 1.00 0.00 C ATOM 711 CG ARG A2073 -9.791 -1.254 0.216 1.00 0.00 C ATOM 712 CD ARG A2073 -10.448 -0.652 -1.028 1.00 0.00 C ATOM 713 NE ARG A2073 -11.215 0.572 -0.720 1.00 0.00 N ATOM 714 CZ ARG A2073 -11.512 1.546 -1.603 1.00 0.00 C ATOM 715 NH1 ARG A2073 -11.213 1.403 -2.892 1.00 0.00 N ATOM 716 NH2 ARG A2073 -12.141 2.644 -1.186 1.00 0.00 N ATOM 0 H ARG A2073 -7.467 1.283 2.192 1.00 0.00 H new ATOM 0 HA ARG A2073 -8.867 -1.188 2.787 1.00 0.00 H new ATOM 0 HB2 ARG A2073 -9.531 0.625 1.173 1.00 0.00 H new ATOM 0 HB3 ARG A2073 -8.186 0.137 0.161 1.00 0.00 H new ATOM 0 HG2 ARG A2073 -9.198 -2.125 -0.062 1.00 0.00 H new ATOM 0 HG3 ARG A2073 -10.557 -1.599 0.910 1.00 0.00 H new ATOM 0 HD2 ARG A2073 -9.680 -0.421 -1.766 1.00 0.00 H new ATOM 0 HD3 ARG A2073 -11.111 -1.390 -1.479 1.00 0.00 H new ATOM 0 HE ARG A2073 -11.546 0.690 0.237 1.00 0.00 H new ATOM 0 HH11 ARG A2073 -10.756 0.552 -3.218 1.00 0.00 H new ATOM 0 HH12 ARG A2073 -11.441 2.145 -3.554 1.00 0.00 H new ATOM 0 HH21 ARG A2073 -12.395 2.744 -0.203 1.00 0.00 H new ATOM 0 HH22 ARG A2073 -12.368 3.385 -1.850 1.00 0.00 H new ATOM 730 N PHE A2074 -5.852 -1.185 1.487 1.00 0.00 N ATOM 731 CA PHE A2074 -4.631 -1.965 1.301 1.00 0.00 C ATOM 732 C PHE A2074 -4.160 -2.536 2.645 1.00 0.00 C ATOM 733 O PHE A2074 -3.616 -3.643 2.716 1.00 0.00 O ATOM 734 CB PHE A2074 -3.528 -1.101 0.659 1.00 0.00 C ATOM 735 CG PHE A2074 -2.179 -1.762 0.609 1.00 0.00 C ATOM 736 CD1 PHE A2074 -1.939 -2.817 -0.253 1.00 0.00 C ATOM 737 CD2 PHE A2074 -1.152 -1.325 1.428 1.00 0.00 C ATOM 738 CE1 PHE A2074 -0.711 -3.429 -0.293 1.00 0.00 C ATOM 739 CE2 PHE A2074 0.081 -1.934 1.389 1.00 0.00 C ATOM 740 CZ PHE A2074 0.300 -2.989 0.527 1.00 0.00 C ATOM 0 H PHE A2074 -5.715 -0.183 1.356 1.00 0.00 H new ATOM 0 HA PHE A2074 -4.845 -2.795 0.627 1.00 0.00 H new ATOM 0 HB2 PHE A2074 -3.830 -0.840 -0.355 1.00 0.00 H new ATOM 0 HB3 PHE A2074 -3.443 -0.168 1.216 1.00 0.00 H new ATOM 0 HD1 PHE A2074 -2.728 -3.164 -0.903 1.00 0.00 H new ATOM 0 HD2 PHE A2074 -1.320 -0.499 2.103 1.00 0.00 H new ATOM 0 HE1 PHE A2074 -0.540 -4.255 -0.968 1.00 0.00 H new ATOM 0 HE2 PHE A2074 0.876 -1.587 2.032 1.00 0.00 H new ATOM 0 HZ PHE A2074 1.267 -3.469 0.497 1.00 0.00 H new ATOM 750 N LEU A2075 -4.360 -1.784 3.701 1.00 0.00 N ATOM 751 CA LEU A2075 -4.056 -2.278 5.035 1.00 0.00 C ATOM 752 C LEU A2075 -4.948 -3.470 5.369 1.00 0.00 C ATOM 753 O LEU A2075 -4.508 -4.447 5.983 1.00 0.00 O ATOM 754 CB LEU A2075 -4.179 -1.171 6.092 1.00 0.00 C ATOM 755 CG LEU A2075 -3.130 -0.065 6.039 1.00 0.00 C ATOM 756 CD1 LEU A2075 -3.400 0.975 7.118 1.00 0.00 C ATOM 757 CD2 LEU A2075 -1.733 -0.656 6.206 1.00 0.00 C ATOM 0 H LEU A2075 -4.729 -0.834 3.670 1.00 0.00 H new ATOM 0 HA LEU A2075 -3.018 -2.610 5.047 1.00 0.00 H new ATOM 0 HB2 LEU A2075 -5.164 -0.713 5.995 1.00 0.00 H new ATOM 0 HB3 LEU A2075 -4.138 -1.634 7.078 1.00 0.00 H new ATOM 0 HG LEU A2075 -3.187 0.425 5.067 1.00 0.00 H new ATOM 0 HD11 LEU A2075 -2.643 1.757 7.067 1.00 0.00 H new ATOM 0 HD12 LEU A2075 -4.386 1.413 6.962 1.00 0.00 H new ATOM 0 HD13 LEU A2075 -3.365 0.500 8.098 1.00 0.00 H new ATOM 0 HD21 LEU A2075 -0.993 0.143 6.166 1.00 0.00 H new ATOM 0 HD22 LEU A2075 -1.666 -1.165 7.167 1.00 0.00 H new ATOM 0 HD23 LEU A2075 -1.541 -1.368 5.404 1.00 0.00 H new ATOM 769 N ALA A2076 -6.195 -3.407 4.927 1.00 0.00 N ATOM 770 CA ALA A2076 -7.109 -4.516 5.108 1.00 0.00 C ATOM 771 C ALA A2076 -6.706 -5.665 4.201 1.00 0.00 C ATOM 772 O ALA A2076 -6.852 -6.805 4.558 1.00 0.00 O ATOM 773 CB ALA A2076 -8.537 -4.103 4.853 1.00 0.00 C ATOM 0 H ALA A2076 -6.593 -2.602 4.443 1.00 0.00 H new ATOM 0 HA ALA A2076 -7.050 -4.845 6.145 1.00 0.00 H new ATOM 0 HB1 ALA A2076 -9.195 -4.960 4.998 1.00 0.00 H new ATOM 0 HB2 ALA A2076 -8.816 -3.310 5.547 1.00 0.00 H new ATOM 0 HB3 ALA A2076 -8.634 -3.740 3.830 1.00 0.00 H new ATOM 779 N TYR A2077 -6.182 -5.328 3.027 1.00 0.00 N ATOM 780 CA TYR A2077 -5.633 -6.300 2.084 1.00 0.00 C ATOM 781 C TYR A2077 -4.570 -7.155 2.764 1.00 0.00 C ATOM 782 O TYR A2077 -4.610 -8.382 2.676 1.00 0.00 O ATOM 783 CB TYR A2077 -5.042 -5.562 0.877 1.00 0.00 C ATOM 784 CG TYR A2077 -4.267 -6.430 -0.061 1.00 0.00 C ATOM 785 CD1 TYR A2077 -4.897 -7.381 -0.820 1.00 0.00 C ATOM 786 CD2 TYR A2077 -2.891 -6.296 -0.175 1.00 0.00 C ATOM 787 CE1 TYR A2077 -4.190 -8.177 -1.671 1.00 0.00 C ATOM 788 CE2 TYR A2077 -2.172 -7.090 -1.031 1.00 0.00 C ATOM 789 CZ TYR A2077 -2.824 -8.032 -1.777 1.00 0.00 C ATOM 790 OH TYR A2077 -2.110 -8.838 -2.637 1.00 0.00 O ATOM 0 H TYR A2077 -6.125 -4.364 2.699 1.00 0.00 H new ATOM 0 HA TYR A2077 -6.430 -6.960 1.741 1.00 0.00 H new ATOM 0 HB2 TYR A2077 -5.853 -5.086 0.326 1.00 0.00 H new ATOM 0 HB3 TYR A2077 -4.391 -4.766 1.237 1.00 0.00 H new ATOM 0 HD1 TYR A2077 -5.967 -7.501 -0.743 1.00 0.00 H new ATOM 0 HD2 TYR A2077 -2.378 -5.555 0.420 1.00 0.00 H new ATOM 0 HE1 TYR A2077 -4.701 -8.922 -2.263 1.00 0.00 H new ATOM 0 HE2 TYR A2077 -1.102 -6.972 -1.115 1.00 0.00 H new ATOM 0 HH TYR A2077 -1.159 -8.604 -2.591 1.00 0.00 H new ATOM 800 N MET A2078 -3.645 -6.509 3.466 1.00 0.00 N ATOM 801 CA MET A2078 -2.611 -7.235 4.195 1.00 0.00 C ATOM 802 C MET A2078 -3.229 -8.147 5.241 1.00 0.00 C ATOM 803 O MET A2078 -3.031 -9.376 5.213 1.00 0.00 O ATOM 804 CB MET A2078 -1.635 -6.286 4.910 1.00 0.00 C ATOM 805 CG MET A2078 -0.630 -5.571 4.035 1.00 0.00 C ATOM 806 SD MET A2078 0.568 -4.652 5.035 1.00 0.00 S ATOM 807 CE MET A2078 1.699 -4.069 3.778 1.00 0.00 C ATOM 0 H MET A2078 -3.590 -5.494 3.546 1.00 0.00 H new ATOM 0 HA MET A2078 -2.065 -7.819 3.453 1.00 0.00 H new ATOM 0 HB2 MET A2078 -2.218 -5.536 5.444 1.00 0.00 H new ATOM 0 HB3 MET A2078 -1.089 -6.859 5.660 1.00 0.00 H new ATOM 0 HG2 MET A2078 -0.107 -6.295 3.410 1.00 0.00 H new ATOM 0 HG3 MET A2078 -1.149 -4.887 3.364 1.00 0.00 H new ATOM 0 HE1 MET A2078 2.723 -4.289 4.080 1.00 0.00 H new ATOM 0 HE2 MET A2078 1.483 -4.569 2.834 1.00 0.00 H new ATOM 0 HE3 MET A2078 1.581 -2.993 3.653 1.00 0.00 H new