USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=5 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 2:sc= 1.24 USER MOD Single : A2040 ASN : amide:sc= 2.88 K(o=2.9,f=-9.2!) USER MOD Single : A2041 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A2045 THR OG1 : rot -23:sc= 1.22 USER MOD Single : A2060 MET CE :methyl -153:sc= -1.17 (180deg=-2.81!) USER MOD Single : A2063 GLN : amide:sc= -0.0698 X(o=-0.07,f=-0.12) USER MOD Single : A2065 HIS : no HD1:sc= -0.079 X(o=-0.079,f=0.0075) USER MOD Single : A2077 TYR OH : rot 180:sc= 0 USER MOD Single : A2078 MET CE :methyl -161:sc= -0.155 (180deg=-0.762) USER MOD ----------------------------------------------------------------- ATOM 60 N LEU A2032 7.951 -6.223 -2.193 1.00 0.00 N ATOM 61 CA LEU A2032 8.461 -4.957 -2.741 1.00 0.00 C ATOM 62 C LEU A2032 8.018 -4.646 -4.195 1.00 0.00 C ATOM 63 O LEU A2032 7.992 -3.476 -4.588 1.00 0.00 O ATOM 64 CB LEU A2032 9.992 -4.837 -2.589 1.00 0.00 C ATOM 65 CG LEU A2032 10.541 -4.922 -1.157 1.00 0.00 C ATOM 66 CD1 LEU A2032 12.046 -4.900 -1.175 1.00 0.00 C ATOM 67 CD2 LEU A2032 10.013 -3.788 -0.293 1.00 0.00 C ATOM 0 HA LEU A2032 7.988 -4.190 -2.128 1.00 0.00 H new ATOM 0 HB2 LEU A2032 10.458 -5.624 -3.182 1.00 0.00 H new ATOM 0 HB3 LEU A2032 10.305 -3.886 -3.020 1.00 0.00 H new ATOM 0 HG LEU A2032 10.201 -5.863 -0.724 1.00 0.00 H new ATOM 0 HD11 LEU A2032 12.423 -4.961 -0.154 1.00 0.00 H new ATOM 0 HD12 LEU A2032 12.415 -5.749 -1.749 1.00 0.00 H new ATOM 0 HD13 LEU A2032 12.391 -3.974 -1.635 1.00 0.00 H new ATOM 0 HD21 LEU A2032 10.421 -3.878 0.714 1.00 0.00 H new ATOM 0 HD22 LEU A2032 10.314 -2.833 -0.723 1.00 0.00 H new ATOM 0 HD23 LEU A2032 8.925 -3.840 -0.250 1.00 0.00 H new ATOM 79 N GLU A2033 7.632 -5.645 -4.974 1.00 0.00 N ATOM 80 CA GLU A2033 7.295 -5.372 -6.377 1.00 0.00 C ATOM 81 C GLU A2033 5.839 -4.974 -6.556 1.00 0.00 C ATOM 82 O GLU A2033 5.467 -4.375 -7.564 1.00 0.00 O ATOM 83 CB GLU A2033 7.705 -6.547 -7.303 1.00 0.00 C ATOM 84 CG GLU A2033 7.070 -7.916 -7.019 1.00 0.00 C ATOM 85 CD GLU A2033 5.609 -8.034 -7.421 1.00 0.00 C ATOM 86 OE1 GLU A2033 5.303 -7.969 -8.635 1.00 0.00 O ATOM 87 OE2 GLU A2033 4.747 -8.201 -6.541 1.00 0.00 O ATOM 0 H GLU A2033 7.544 -6.618 -4.682 1.00 0.00 H new ATOM 0 HA GLU A2033 7.884 -4.507 -6.682 1.00 0.00 H new ATOM 0 HB2 GLU A2033 7.464 -6.269 -8.329 1.00 0.00 H new ATOM 0 HB3 GLU A2033 8.788 -6.659 -7.249 1.00 0.00 H new ATOM 0 HG2 GLU A2033 7.640 -8.682 -7.545 1.00 0.00 H new ATOM 0 HG3 GLU A2033 7.158 -8.128 -5.953 1.00 0.00 H new ATOM 94 N THR A2034 5.053 -5.262 -5.567 1.00 0.00 N ATOM 95 CA THR A2034 3.645 -4.969 -5.563 1.00 0.00 C ATOM 96 C THR A2034 3.384 -3.450 -5.380 1.00 0.00 C ATOM 97 O THR A2034 4.053 -2.783 -4.582 1.00 0.00 O ATOM 98 CB THR A2034 2.989 -5.799 -4.437 1.00 0.00 C ATOM 99 OG1 THR A2034 3.083 -7.198 -4.736 1.00 0.00 O ATOM 100 CG2 THR A2034 1.547 -5.427 -4.147 1.00 0.00 C ATOM 0 H THR A2034 5.377 -5.720 -4.715 1.00 0.00 H new ATOM 0 HA THR A2034 3.206 -5.239 -6.523 1.00 0.00 H new ATOM 0 HB THR A2034 3.548 -5.564 -3.531 1.00 0.00 H new ATOM 0 HG1 THR A2034 3.568 -7.321 -5.579 1.00 0.00 H new ATOM 0 HG21 THR A2034 1.163 -6.057 -3.345 1.00 0.00 H new ATOM 0 HG22 THR A2034 1.495 -4.381 -3.844 1.00 0.00 H new ATOM 0 HG23 THR A2034 0.946 -5.575 -5.044 1.00 0.00 H new ATOM 108 N ARG A2035 2.467 -2.915 -6.184 1.00 0.00 N ATOM 109 CA ARG A2035 2.039 -1.515 -6.093 1.00 0.00 C ATOM 110 C ARG A2035 1.209 -1.311 -4.838 1.00 0.00 C ATOM 111 O ARG A2035 0.105 -1.865 -4.738 1.00 0.00 O ATOM 112 CB ARG A2035 1.131 -1.139 -7.281 1.00 0.00 C ATOM 113 CG ARG A2035 1.754 -1.140 -8.660 1.00 0.00 C ATOM 114 CD ARG A2035 2.780 -0.040 -8.826 1.00 0.00 C ATOM 115 NE ARG A2035 3.233 0.063 -10.218 1.00 0.00 N ATOM 116 CZ ARG A2035 4.195 0.875 -10.659 1.00 0.00 C ATOM 117 NH1 ARG A2035 4.644 1.828 -9.889 1.00 0.00 N ATOM 118 NH2 ARG A2035 4.611 0.802 -11.909 1.00 0.00 N ATOM 0 H ARG A2035 1.996 -3.440 -6.921 1.00 0.00 H new ATOM 0 HA ARG A2035 2.939 -0.900 -6.087 1.00 0.00 H new ATOM 0 HB2 ARG A2035 0.287 -1.829 -7.292 1.00 0.00 H new ATOM 0 HB3 ARG A2035 0.727 -0.144 -7.095 1.00 0.00 H new ATOM 0 HG2 ARG A2035 2.226 -2.105 -8.842 1.00 0.00 H new ATOM 0 HG3 ARG A2035 0.972 -1.021 -9.410 1.00 0.00 H new ATOM 0 HD2 ARG A2035 2.351 0.911 -8.510 1.00 0.00 H new ATOM 0 HD3 ARG A2035 3.634 -0.236 -8.177 1.00 0.00 H new ATOM 0 HE ARG A2035 2.774 -0.536 -10.905 1.00 0.00 H new ATOM 0 HH11 ARG A2035 4.259 1.951 -8.952 1.00 0.00 H new ATOM 0 HH12 ARG A2035 5.380 2.450 -10.224 1.00 0.00 H new ATOM 0 HH21 ARG A2035 4.196 0.121 -12.546 1.00 0.00 H new ATOM 0 HH22 ARG A2035 5.347 1.426 -12.239 1.00 0.00 H new ATOM 132 N ILE A2036 1.727 -0.587 -3.876 1.00 0.00 N ATOM 133 CA ILE A2036 0.916 -0.233 -2.731 1.00 0.00 C ATOM 134 C ILE A2036 0.143 1.054 -3.019 1.00 0.00 C ATOM 135 O ILE A2036 0.747 2.099 -3.282 1.00 0.00 O ATOM 136 CB ILE A2036 1.766 -0.048 -1.457 1.00 0.00 C ATOM 137 CG1 ILE A2036 2.465 -1.344 -1.078 1.00 0.00 C ATOM 138 CG2 ILE A2036 0.937 0.478 -0.291 1.00 0.00 C ATOM 139 CD1 ILE A2036 1.552 -2.518 -0.830 1.00 0.00 C ATOM 0 H ILE A2036 2.685 -0.237 -3.858 1.00 0.00 H new ATOM 0 HA ILE A2036 0.222 -1.055 -2.555 1.00 0.00 H new ATOM 0 HB ILE A2036 2.525 0.701 -1.682 1.00 0.00 H new ATOM 0 HG12 ILE A2036 3.162 -1.608 -1.873 1.00 0.00 H new ATOM 0 HG13 ILE A2036 3.058 -1.169 -0.180 1.00 0.00 H new ATOM 0 HG21 ILE A2036 1.574 0.594 0.586 1.00 0.00 H new ATOM 0 HG22 ILE A2036 0.507 1.444 -0.557 1.00 0.00 H new ATOM 0 HG23 ILE A2036 0.136 -0.227 -0.067 1.00 0.00 H new ATOM 0 HD11 ILE A2036 2.147 -3.392 -0.567 1.00 0.00 H new ATOM 0 HD12 ILE A2036 0.871 -2.283 -0.012 1.00 0.00 H new ATOM 0 HD13 ILE A2036 0.977 -2.729 -1.732 1.00 0.00 H new ATOM 151 N PRO A2037 -1.196 0.985 -3.020 1.00 0.00 N ATOM 152 CA PRO A2037 -2.027 2.154 -3.225 1.00 0.00 C ATOM 153 C PRO A2037 -1.937 3.108 -2.039 1.00 0.00 C ATOM 154 O PRO A2037 -2.004 2.689 -0.869 1.00 0.00 O ATOM 155 CB PRO A2037 -3.450 1.596 -3.362 1.00 0.00 C ATOM 156 CG PRO A2037 -3.414 0.236 -2.760 1.00 0.00 C ATOM 157 CD PRO A2037 -1.990 -0.242 -2.821 1.00 0.00 C ATOM 0 HA PRO A2037 -1.717 2.727 -4.099 1.00 0.00 H new ATOM 0 HB2 PRO A2037 -4.170 2.232 -2.847 1.00 0.00 H new ATOM 0 HB3 PRO A2037 -3.753 1.552 -4.408 1.00 0.00 H new ATOM 0 HG2 PRO A2037 -3.767 0.263 -1.729 1.00 0.00 H new ATOM 0 HG3 PRO A2037 -4.071 -0.443 -3.304 1.00 0.00 H new ATOM 0 HD2 PRO A2037 -1.704 -0.755 -1.903 1.00 0.00 H new ATOM 0 HD3 PRO A2037 -1.843 -0.947 -3.639 1.00 0.00 H new ATOM 165 N VAL A2038 -1.770 4.364 -2.329 1.00 0.00 N ATOM 166 CA VAL A2038 -1.654 5.369 -1.304 1.00 0.00 C ATOM 167 C VAL A2038 -2.675 6.455 -1.504 1.00 0.00 C ATOM 168 O VAL A2038 -3.036 6.784 -2.639 1.00 0.00 O ATOM 169 CB VAL A2038 -0.233 5.992 -1.220 1.00 0.00 C ATOM 170 CG1 VAL A2038 0.761 4.994 -0.663 1.00 0.00 C ATOM 171 CG2 VAL A2038 0.230 6.479 -2.588 1.00 0.00 C ATOM 0 H VAL A2038 -1.710 4.725 -3.281 1.00 0.00 H new ATOM 0 HA VAL A2038 -1.840 4.860 -0.358 1.00 0.00 H new ATOM 0 HB VAL A2038 -0.286 6.847 -0.546 1.00 0.00 H new ATOM 0 HG11 VAL A2038 1.748 5.453 -0.614 1.00 0.00 H new ATOM 0 HG12 VAL A2038 0.451 4.691 0.337 1.00 0.00 H new ATOM 0 HG13 VAL A2038 0.800 4.119 -1.311 1.00 0.00 H new ATOM 0 HG21 VAL A2038 1.227 6.911 -2.502 1.00 0.00 H new ATOM 0 HG22 VAL A2038 0.256 5.640 -3.283 1.00 0.00 H new ATOM 0 HG23 VAL A2038 -0.462 7.235 -2.958 1.00 0.00 H new ATOM 181 N ILE A2039 -3.143 6.993 -0.420 1.00 0.00 N ATOM 182 CA ILE A2039 -4.118 8.039 -0.448 1.00 0.00 C ATOM 183 C ILE A2039 -3.568 9.270 0.262 1.00 0.00 C ATOM 184 O ILE A2039 -2.914 9.158 1.295 1.00 0.00 O ATOM 185 CB ILE A2039 -5.479 7.579 0.186 1.00 0.00 C ATOM 186 CG1 ILE A2039 -6.537 8.700 0.103 1.00 0.00 C ATOM 187 CG2 ILE A2039 -5.292 7.091 1.629 1.00 0.00 C ATOM 188 CD1 ILE A2039 -7.913 8.298 0.606 1.00 0.00 C ATOM 0 H ILE A2039 -2.856 6.715 0.519 1.00 0.00 H new ATOM 0 HA ILE A2039 -4.324 8.292 -1.488 1.00 0.00 H new ATOM 0 HB ILE A2039 -5.845 6.733 -0.396 1.00 0.00 H new ATOM 0 HG12 ILE A2039 -6.188 9.557 0.680 1.00 0.00 H new ATOM 0 HG13 ILE A2039 -6.623 9.027 -0.933 1.00 0.00 H new ATOM 0 HG21 ILE A2039 -6.254 6.781 2.036 1.00 0.00 H new ATOM 0 HG22 ILE A2039 -4.604 6.246 1.641 1.00 0.00 H new ATOM 0 HG23 ILE A2039 -4.885 7.899 2.237 1.00 0.00 H new ATOM 0 HD11 ILE A2039 -8.596 9.143 0.513 1.00 0.00 H new ATOM 0 HD12 ILE A2039 -8.287 7.462 0.014 1.00 0.00 H new ATOM 0 HD13 ILE A2039 -7.845 8.000 1.652 1.00 0.00 H new ATOM 200 N ASN A2040 -3.760 10.414 -0.335 1.00 0.00 N ATOM 201 CA ASN A2040 -3.341 11.670 0.249 1.00 0.00 C ATOM 202 C ASN A2040 -4.263 12.001 1.406 1.00 0.00 C ATOM 203 O ASN A2040 -5.468 12.105 1.222 1.00 0.00 O ATOM 204 CB ASN A2040 -3.402 12.794 -0.781 1.00 0.00 C ATOM 205 CG ASN A2040 -2.815 14.083 -0.260 1.00 0.00 C ATOM 206 OD1 ASN A2040 -3.488 14.867 0.377 1.00 0.00 O ATOM 207 ND2 ASN A2040 -1.583 14.320 -0.559 1.00 0.00 N ATOM 0 H ASN A2040 -4.213 10.508 -1.244 1.00 0.00 H new ATOM 0 HA ASN A2040 -2.312 11.574 0.595 1.00 0.00 H new ATOM 0 HB2 ASN A2040 -2.865 12.490 -1.679 1.00 0.00 H new ATOM 0 HB3 ASN A2040 -4.439 12.961 -1.071 1.00 0.00 H new ATOM 0 HD21 ASN A2040 -1.144 15.190 -0.258 1.00 0.00 H new ATOM 0 HD22 ASN A2040 -1.048 13.637 -1.096 1.00 0.00 H new ATOM 214 N LYS A2041 -3.694 12.186 2.565 1.00 0.00 N ATOM 215 CA LYS A2041 -4.436 12.411 3.791 1.00 0.00 C ATOM 216 C LYS A2041 -5.147 13.761 3.810 1.00 0.00 C ATOM 217 O LYS A2041 -6.140 13.940 4.521 1.00 0.00 O ATOM 218 CB LYS A2041 -3.501 12.294 4.984 1.00 0.00 C ATOM 219 CG LYS A2041 -2.844 10.932 5.073 1.00 0.00 C ATOM 220 CD LYS A2041 -1.924 10.818 6.259 1.00 0.00 C ATOM 221 CE LYS A2041 -2.678 10.785 7.586 1.00 0.00 C ATOM 222 NZ LYS A2041 -1.762 10.575 8.724 1.00 0.00 N ATOM 0 H LYS A2041 -2.682 12.186 2.694 1.00 0.00 H new ATOM 0 HA LYS A2041 -5.210 11.646 3.847 1.00 0.00 H new ATOM 0 HB2 LYS A2041 -2.731 13.062 4.915 1.00 0.00 H new ATOM 0 HB3 LYS A2041 -4.060 12.485 5.900 1.00 0.00 H new ATOM 0 HG2 LYS A2041 -3.614 10.163 5.138 1.00 0.00 H new ATOM 0 HG3 LYS A2041 -2.281 10.742 4.159 1.00 0.00 H new ATOM 0 HD2 LYS A2041 -1.325 9.913 6.163 1.00 0.00 H new ATOM 0 HD3 LYS A2041 -1.232 11.660 6.259 1.00 0.00 H new ATOM 0 HE2 LYS A2041 -3.219 11.721 7.721 1.00 0.00 H new ATOM 0 HE3 LYS A2041 -3.421 9.988 7.564 1.00 0.00 H new ATOM 0 HZ1 LYS A2041 -2.307 10.558 9.610 1.00 0.00 H new ATOM 0 HZ2 LYS A2041 -1.264 9.670 8.606 1.00 0.00 H new ATOM 0 HZ3 LYS A2041 -1.069 11.349 8.759 1.00 0.00 H new ATOM 236 N VAL A2042 -4.659 14.697 3.036 1.00 0.00 N ATOM 237 CA VAL A2042 -5.239 16.026 3.011 1.00 0.00 C ATOM 238 C VAL A2042 -6.336 16.109 1.955 1.00 0.00 C ATOM 239 O VAL A2042 -7.499 16.353 2.264 1.00 0.00 O ATOM 240 CB VAL A2042 -4.165 17.110 2.715 1.00 0.00 C ATOM 241 CG1 VAL A2042 -4.756 18.513 2.806 1.00 0.00 C ATOM 242 CG2 VAL A2042 -2.977 16.963 3.648 1.00 0.00 C ATOM 0 H VAL A2042 -3.862 14.569 2.413 1.00 0.00 H new ATOM 0 HA VAL A2042 -5.662 16.214 3.998 1.00 0.00 H new ATOM 0 HB VAL A2042 -3.816 16.961 1.693 1.00 0.00 H new ATOM 0 HG11 VAL A2042 -3.980 19.249 2.594 1.00 0.00 H new ATOM 0 HG12 VAL A2042 -5.562 18.616 2.080 1.00 0.00 H new ATOM 0 HG13 VAL A2042 -5.148 18.678 3.809 1.00 0.00 H new ATOM 0 HG21 VAL A2042 -2.239 17.733 3.421 1.00 0.00 H new ATOM 0 HG22 VAL A2042 -3.309 17.072 4.680 1.00 0.00 H new ATOM 0 HG23 VAL A2042 -2.528 15.979 3.513 1.00 0.00 H new ATOM 252 N ASP A2043 -5.959 15.858 0.728 1.00 0.00 N ATOM 253 CA ASP A2043 -6.857 15.991 -0.412 1.00 0.00 C ATOM 254 C ASP A2043 -7.762 14.789 -0.590 1.00 0.00 C ATOM 255 O ASP A2043 -8.972 14.930 -0.753 1.00 0.00 O ATOM 256 CB ASP A2043 -6.059 16.211 -1.695 1.00 0.00 C ATOM 257 CG ASP A2043 -6.947 16.280 -2.915 1.00 0.00 C ATOM 258 OD1 ASP A2043 -7.487 17.357 -3.203 1.00 0.00 O ATOM 259 OD2 ASP A2043 -7.111 15.272 -3.612 1.00 0.00 O ATOM 0 H ASP A2043 -5.018 15.553 0.480 1.00 0.00 H new ATOM 0 HA ASP A2043 -7.489 16.855 -0.207 1.00 0.00 H new ATOM 0 HB2 ASP A2043 -5.487 17.135 -1.611 1.00 0.00 H new ATOM 0 HB3 ASP A2043 -5.340 15.401 -1.817 1.00 0.00 H new ATOM 264 N GLY A2044 -7.185 13.623 -0.519 1.00 0.00 N ATOM 265 CA GLY A2044 -7.925 12.421 -0.812 1.00 0.00 C ATOM 266 C GLY A2044 -7.497 11.830 -2.139 1.00 0.00 C ATOM 267 O GLY A2044 -8.172 10.952 -2.683 1.00 0.00 O ATOM 0 H GLY A2044 -6.209 13.476 -0.262 1.00 0.00 H new ATOM 0 HA2 GLY A2044 -7.769 11.691 -0.018 1.00 0.00 H new ATOM 0 HA3 GLY A2044 -8.992 12.643 -0.836 1.00 0.00 H new ATOM 271 N THR A2045 -6.394 12.349 -2.683 1.00 0.00 N ATOM 272 CA THR A2045 -5.823 11.848 -3.920 1.00 0.00 C ATOM 273 C THR A2045 -5.391 10.390 -3.712 1.00 0.00 C ATOM 274 O THR A2045 -4.503 10.114 -2.906 1.00 0.00 O ATOM 275 CB THR A2045 -4.573 12.677 -4.313 1.00 0.00 C ATOM 276 OG1 THR A2045 -4.850 14.088 -4.209 1.00 0.00 O ATOM 277 CG2 THR A2045 -4.134 12.361 -5.741 1.00 0.00 C ATOM 0 H THR A2045 -5.877 13.127 -2.273 1.00 0.00 H new ATOM 0 HA THR A2045 -6.570 11.924 -4.710 1.00 0.00 H new ATOM 0 HB THR A2045 -3.771 12.409 -3.625 1.00 0.00 H new ATOM 0 HG1 THR A2045 -5.816 14.237 -4.274 1.00 0.00 H new ATOM 0 HG21 THR A2045 -3.256 12.956 -5.992 1.00 0.00 H new ATOM 0 HG22 THR A2045 -3.890 11.302 -5.821 1.00 0.00 H new ATOM 0 HG23 THR A2045 -4.943 12.600 -6.432 1.00 0.00 H new ATOM 285 N LEU A2046 -6.032 9.481 -4.388 1.00 0.00 N ATOM 286 CA LEU A2046 -5.735 8.081 -4.249 1.00 0.00 C ATOM 287 C LEU A2046 -4.997 7.592 -5.476 1.00 0.00 C ATOM 288 O LEU A2046 -5.468 7.767 -6.597 1.00 0.00 O ATOM 289 CB LEU A2046 -7.025 7.289 -4.049 1.00 0.00 C ATOM 290 CG LEU A2046 -6.886 5.768 -3.957 1.00 0.00 C ATOM 291 CD1 LEU A2046 -6.119 5.344 -2.715 1.00 0.00 C ATOM 292 CD2 LEU A2046 -8.244 5.118 -3.987 1.00 0.00 C ATOM 0 H LEU A2046 -6.777 9.688 -5.053 1.00 0.00 H new ATOM 0 HA LEU A2046 -5.101 7.933 -3.375 1.00 0.00 H new ATOM 0 HB2 LEU A2046 -7.505 7.643 -3.137 1.00 0.00 H new ATOM 0 HB3 LEU A2046 -7.699 7.521 -4.874 1.00 0.00 H new ATOM 0 HG LEU A2046 -6.313 5.435 -4.822 1.00 0.00 H new ATOM 0 HD11 LEU A2046 -6.043 4.257 -2.688 1.00 0.00 H new ATOM 0 HD12 LEU A2046 -5.119 5.777 -2.739 1.00 0.00 H new ATOM 0 HD13 LEU A2046 -6.644 5.693 -1.826 1.00 0.00 H new ATOM 0 HD21 LEU A2046 -8.131 4.036 -3.921 1.00 0.00 H new ATOM 0 HD22 LEU A2046 -8.836 5.473 -3.144 1.00 0.00 H new ATOM 0 HD23 LEU A2046 -8.749 5.374 -4.918 1.00 0.00 H new ATOM 304 N LEU A2047 -3.857 7.003 -5.264 1.00 0.00 N ATOM 305 CA LEU A2047 -3.049 6.488 -6.339 1.00 0.00 C ATOM 306 C LEU A2047 -3.191 4.982 -6.363 1.00 0.00 C ATOM 307 O LEU A2047 -2.858 4.308 -5.385 1.00 0.00 O ATOM 308 CB LEU A2047 -1.569 6.850 -6.137 1.00 0.00 C ATOM 309 CG LEU A2047 -1.234 8.325 -5.865 1.00 0.00 C ATOM 310 CD1 LEU A2047 0.267 8.510 -5.739 1.00 0.00 C ATOM 311 CD2 LEU A2047 -1.789 9.232 -6.951 1.00 0.00 C ATOM 0 H LEU A2047 -3.456 6.864 -4.337 1.00 0.00 H new ATOM 0 HA LEU A2047 -3.385 6.927 -7.279 1.00 0.00 H new ATOM 0 HB2 LEU A2047 -1.188 6.259 -5.304 1.00 0.00 H new ATOM 0 HB3 LEU A2047 -1.021 6.538 -7.026 1.00 0.00 H new ATOM 0 HG LEU A2047 -1.707 8.606 -4.924 1.00 0.00 H new ATOM 0 HD11 LEU A2047 0.489 9.560 -5.546 1.00 0.00 H new ATOM 0 HD12 LEU A2047 0.640 7.903 -4.914 1.00 0.00 H new ATOM 0 HD13 LEU A2047 0.751 8.201 -6.665 1.00 0.00 H new ATOM 0 HD21 LEU A2047 -1.533 10.267 -6.726 1.00 0.00 H new ATOM 0 HD22 LEU A2047 -1.359 8.953 -7.913 1.00 0.00 H new ATOM 0 HD23 LEU A2047 -2.873 9.127 -6.994 1.00 0.00 H new ATOM 323 N VAL A2048 -3.715 4.457 -7.441 1.00 0.00 N ATOM 324 CA VAL A2048 -3.885 3.025 -7.596 1.00 0.00 C ATOM 325 C VAL A2048 -3.246 2.563 -8.885 1.00 0.00 C ATOM 326 O VAL A2048 -3.027 3.368 -9.804 1.00 0.00 O ATOM 327 CB VAL A2048 -5.382 2.570 -7.567 1.00 0.00 C ATOM 328 CG1 VAL A2048 -6.004 2.809 -6.207 1.00 0.00 C ATOM 329 CG2 VAL A2048 -6.200 3.272 -8.648 1.00 0.00 C ATOM 0 H VAL A2048 -4.037 5.005 -8.239 1.00 0.00 H new ATOM 0 HA VAL A2048 -3.394 2.564 -6.739 1.00 0.00 H new ATOM 0 HB VAL A2048 -5.394 1.499 -7.769 1.00 0.00 H new ATOM 0 HG11 VAL A2048 -7.044 2.482 -6.220 1.00 0.00 H new ATOM 0 HG12 VAL A2048 -5.456 2.245 -5.452 1.00 0.00 H new ATOM 0 HG13 VAL A2048 -5.960 3.872 -5.969 1.00 0.00 H new ATOM 0 HG21 VAL A2048 -7.235 2.933 -8.599 1.00 0.00 H new ATOM 0 HG22 VAL A2048 -6.164 4.350 -8.489 1.00 0.00 H new ATOM 0 HG23 VAL A2048 -5.786 3.036 -9.628 1.00 0.00 H new ATOM 339 N GLY A2049 -2.935 1.292 -8.953 1.00 0.00 N ATOM 340 CA GLY A2049 -2.328 0.744 -10.132 1.00 0.00 C ATOM 341 C GLY A2049 -0.913 1.233 -10.299 1.00 0.00 C ATOM 342 O GLY A2049 -0.190 1.381 -9.313 1.00 0.00 O ATOM 0 H GLY A2049 -3.094 0.620 -8.202 1.00 0.00 H new ATOM 0 HA2 GLY A2049 -2.334 -0.344 -10.074 1.00 0.00 H new ATOM 0 HA3 GLY A2049 -2.916 1.020 -11.008 1.00 0.00 H new ATOM 346 N GLU A2050 -0.548 1.569 -11.518 1.00 0.00 N ATOM 347 CA GLU A2050 0.808 2.001 -11.837 1.00 0.00 C ATOM 348 C GLU A2050 1.044 3.456 -11.444 1.00 0.00 C ATOM 349 O GLU A2050 2.170 3.971 -11.538 1.00 0.00 O ATOM 350 CB GLU A2050 1.118 1.774 -13.323 1.00 0.00 C ATOM 351 CG GLU A2050 1.017 0.318 -13.785 1.00 0.00 C ATOM 352 CD GLU A2050 2.041 -0.595 -13.141 1.00 0.00 C ATOM 353 OE1 GLU A2050 3.177 -0.698 -13.654 1.00 0.00 O ATOM 354 OE2 GLU A2050 1.741 -1.218 -12.095 1.00 0.00 O ATOM 0 H GLU A2050 -1.178 1.552 -12.320 1.00 0.00 H new ATOM 0 HA GLU A2050 1.494 1.391 -11.249 1.00 0.00 H new ATOM 0 HB2 GLU A2050 0.433 2.378 -13.919 1.00 0.00 H new ATOM 0 HB3 GLU A2050 2.125 2.137 -13.529 1.00 0.00 H new ATOM 0 HG2 GLU A2050 0.018 -0.057 -13.563 1.00 0.00 H new ATOM 0 HG3 GLU A2050 1.138 0.280 -14.868 1.00 0.00 H new ATOM 361 N ASP A2051 -0.001 4.108 -11.005 1.00 0.00 N ATOM 362 CA ASP A2051 0.063 5.503 -10.578 1.00 0.00 C ATOM 363 C ASP A2051 0.625 5.557 -9.176 1.00 0.00 C ATOM 364 O ASP A2051 1.214 6.555 -8.745 1.00 0.00 O ATOM 365 CB ASP A2051 -1.332 6.077 -10.621 1.00 0.00 C ATOM 366 CG ASP A2051 -1.417 7.602 -10.455 1.00 0.00 C ATOM 367 OD1 ASP A2051 -0.544 8.340 -10.969 1.00 0.00 O ATOM 368 OD2 ASP A2051 -2.417 8.087 -9.883 1.00 0.00 O ATOM 0 H ASP A2051 -0.930 3.694 -10.929 1.00 0.00 H new ATOM 0 HA ASP A2051 0.708 6.087 -11.235 1.00 0.00 H new ATOM 0 HB2 ASP A2051 -1.790 5.805 -11.572 1.00 0.00 H new ATOM 0 HB3 ASP A2051 -1.925 5.608 -9.836 1.00 0.00 H new ATOM 373 N ALA A2052 0.478 4.453 -8.484 1.00 0.00 N ATOM 374 CA ALA A2052 1.004 4.294 -7.166 1.00 0.00 C ATOM 375 C ALA A2052 2.427 3.774 -7.297 1.00 0.00 C ATOM 376 O ALA A2052 2.727 3.052 -8.249 1.00 0.00 O ATOM 377 CB ALA A2052 0.145 3.313 -6.385 1.00 0.00 C ATOM 0 H ALA A2052 -0.019 3.633 -8.833 1.00 0.00 H new ATOM 0 HA ALA A2052 1.002 5.243 -6.630 1.00 0.00 H new ATOM 0 HB1 ALA A2052 0.550 3.195 -5.380 1.00 0.00 H new ATOM 0 HB2 ALA A2052 -0.875 3.692 -6.323 1.00 0.00 H new ATOM 0 HB3 ALA A2052 0.143 2.348 -6.891 1.00 0.00 H new ATOM 383 N PRO A2053 3.336 4.139 -6.405 1.00 0.00 N ATOM 384 CA PRO A2053 4.713 3.669 -6.479 1.00 0.00 C ATOM 385 C PRO A2053 4.824 2.179 -6.151 1.00 0.00 C ATOM 386 O PRO A2053 3.979 1.620 -5.433 1.00 0.00 O ATOM 387 CB PRO A2053 5.447 4.499 -5.412 1.00 0.00 C ATOM 388 CG PRO A2053 4.498 5.581 -5.034 1.00 0.00 C ATOM 389 CD PRO A2053 3.129 5.028 -5.259 1.00 0.00 C ATOM 0 HA PRO A2053 5.126 3.786 -7.481 1.00 0.00 H new ATOM 0 HB2 PRO A2053 5.709 3.887 -4.549 1.00 0.00 H new ATOM 0 HB3 PRO A2053 6.377 4.911 -5.805 1.00 0.00 H new ATOM 0 HG2 PRO A2053 4.634 5.873 -3.993 1.00 0.00 H new ATOM 0 HG3 PRO A2053 4.662 6.473 -5.639 1.00 0.00 H new ATOM 0 HD2 PRO A2053 2.760 4.488 -4.387 1.00 0.00 H new ATOM 0 HD3 PRO A2053 2.405 5.812 -5.478 1.00 0.00 H new ATOM 397 N ARG A2054 5.840 1.523 -6.697 1.00 0.00 N ATOM 398 CA ARG A2054 6.083 0.145 -6.330 1.00 0.00 C ATOM 399 C ARG A2054 6.570 0.140 -4.922 1.00 0.00 C ATOM 400 O ARG A2054 7.243 1.079 -4.513 1.00 0.00 O ATOM 401 CB ARG A2054 7.069 -0.565 -7.264 1.00 0.00 C ATOM 402 CG ARG A2054 8.378 0.140 -7.512 1.00 0.00 C ATOM 403 CD ARG A2054 9.188 -0.569 -8.589 1.00 0.00 C ATOM 404 NE ARG A2054 9.600 -1.932 -8.201 1.00 0.00 N ATOM 405 CZ ARG A2054 9.346 -3.063 -8.900 1.00 0.00 C ATOM 406 NH1 ARG A2054 8.525 -3.054 -9.950 1.00 0.00 N ATOM 407 NH2 ARG A2054 9.895 -4.209 -8.515 1.00 0.00 N ATOM 0 H ARG A2054 6.491 1.915 -7.378 1.00 0.00 H new ATOM 0 HA ARG A2054 5.154 -0.418 -6.425 1.00 0.00 H new ATOM 0 HB2 ARG A2054 7.284 -1.550 -6.850 1.00 0.00 H new ATOM 0 HB3 ARG A2054 6.578 -0.723 -8.224 1.00 0.00 H new ATOM 0 HG2 ARG A2054 8.188 1.170 -7.814 1.00 0.00 H new ATOM 0 HG3 ARG A2054 8.954 0.180 -6.587 1.00 0.00 H new ATOM 0 HD2 ARG A2054 8.598 -0.621 -9.504 1.00 0.00 H new ATOM 0 HD3 ARG A2054 10.076 0.022 -8.815 1.00 0.00 H new ATOM 0 HE ARG A2054 10.122 -2.030 -7.330 1.00 0.00 H new ATOM 0 HH11 ARG A2054 8.076 -2.185 -10.239 1.00 0.00 H new ATOM 0 HH12 ARG A2054 8.346 -3.916 -10.465 1.00 0.00 H new ATOM 0 HH21 ARG A2054 10.504 -4.233 -7.697 1.00 0.00 H new ATOM 0 HH22 ARG A2054 9.708 -5.065 -9.037 1.00 0.00 H new ATOM 421 N ARG A2055 6.252 -0.887 -4.186 1.00 0.00 N ATOM 422 CA ARG A2055 6.540 -0.917 -2.769 1.00 0.00 C ATOM 423 C ARG A2055 8.049 -0.747 -2.479 1.00 0.00 C ATOM 424 O ARG A2055 8.422 -0.183 -1.458 1.00 0.00 O ATOM 425 CB ARG A2055 5.927 -2.162 -2.119 1.00 0.00 C ATOM 426 CG ARG A2055 5.584 -1.999 -0.642 1.00 0.00 C ATOM 427 CD ARG A2055 6.774 -2.004 0.245 1.00 0.00 C ATOM 428 NE ARG A2055 6.443 -1.594 1.604 1.00 0.00 N ATOM 429 CZ ARG A2055 5.789 -2.312 2.525 1.00 0.00 C ATOM 430 NH1 ARG A2055 5.355 -3.543 2.256 1.00 0.00 N ATOM 431 NH2 ARG A2055 5.586 -1.781 3.716 1.00 0.00 N ATOM 0 H ARG A2055 5.789 -1.724 -4.542 1.00 0.00 H new ATOM 0 HA ARG A2055 6.063 -0.054 -2.303 1.00 0.00 H new ATOM 0 HB2 ARG A2055 5.021 -2.431 -2.662 1.00 0.00 H new ATOM 0 HB3 ARG A2055 6.623 -2.994 -2.228 1.00 0.00 H new ATOM 0 HG2 ARG A2055 5.041 -1.064 -0.504 1.00 0.00 H new ATOM 0 HG3 ARG A2055 4.913 -2.804 -0.342 1.00 0.00 H new ATOM 0 HD2 ARG A2055 7.208 -3.004 0.263 1.00 0.00 H new ATOM 0 HD3 ARG A2055 7.532 -1.334 -0.161 1.00 0.00 H new ATOM 0 HE ARG A2055 6.742 -0.660 1.883 1.00 0.00 H new ATOM 0 HH11 ARG A2055 5.520 -3.952 1.336 1.00 0.00 H new ATOM 0 HH12 ARG A2055 4.858 -4.076 2.970 1.00 0.00 H new ATOM 0 HH21 ARG A2055 5.925 -0.841 3.920 1.00 0.00 H new ATOM 0 HH22 ARG A2055 5.090 -2.311 4.433 1.00 0.00 H new ATOM 445 N ALA A2056 8.886 -1.174 -3.411 1.00 0.00 N ATOM 446 CA ALA A2056 10.324 -1.018 -3.293 1.00 0.00 C ATOM 447 C ALA A2056 10.708 0.451 -3.144 1.00 0.00 C ATOM 448 O ALA A2056 11.573 0.793 -2.345 1.00 0.00 O ATOM 449 CB ALA A2056 11.011 -1.610 -4.496 1.00 0.00 C ATOM 0 H ALA A2056 8.587 -1.638 -4.269 1.00 0.00 H new ATOM 0 HA ALA A2056 10.648 -1.548 -2.397 1.00 0.00 H new ATOM 0 HB1 ALA A2056 12.089 -1.487 -4.396 1.00 0.00 H new ATOM 0 HB2 ALA A2056 10.772 -2.671 -4.566 1.00 0.00 H new ATOM 0 HB3 ALA A2056 10.670 -1.101 -5.397 1.00 0.00 H new ATOM 455 N GLU A2057 10.042 1.318 -3.888 1.00 0.00 N ATOM 456 CA GLU A2057 10.350 2.746 -3.802 1.00 0.00 C ATOM 457 C GLU A2057 9.375 3.463 -2.874 1.00 0.00 C ATOM 458 O GLU A2057 9.649 4.559 -2.412 1.00 0.00 O ATOM 459 CB GLU A2057 10.357 3.396 -5.192 1.00 0.00 C ATOM 460 CG GLU A2057 9.048 3.333 -5.926 1.00 0.00 C ATOM 461 CD GLU A2057 9.138 3.902 -7.308 1.00 0.00 C ATOM 462 OE1 GLU A2057 9.534 3.170 -8.229 1.00 0.00 O ATOM 463 OE2 GLU A2057 8.778 5.071 -7.515 1.00 0.00 O ATOM 0 H GLU A2057 9.301 1.073 -4.545 1.00 0.00 H new ATOM 0 HA GLU A2057 11.350 2.843 -3.380 1.00 0.00 H new ATOM 0 HB2 GLU A2057 10.648 4.441 -5.087 1.00 0.00 H new ATOM 0 HB3 GLU A2057 11.121 2.912 -5.800 1.00 0.00 H new ATOM 0 HG2 GLU A2057 8.717 2.296 -5.984 1.00 0.00 H new ATOM 0 HG3 GLU A2057 8.292 3.878 -5.361 1.00 0.00 H new ATOM 470 N LEU A2058 8.261 2.801 -2.586 1.00 0.00 N ATOM 471 CA LEU A2058 7.166 3.333 -1.768 1.00 0.00 C ATOM 472 C LEU A2058 7.657 3.794 -0.397 1.00 0.00 C ATOM 473 O LEU A2058 7.276 4.873 0.056 1.00 0.00 O ATOM 474 CB LEU A2058 6.035 2.269 -1.672 1.00 0.00 C ATOM 475 CG LEU A2058 4.702 2.625 -0.978 1.00 0.00 C ATOM 476 CD1 LEU A2058 4.809 2.590 0.536 1.00 0.00 C ATOM 477 CD2 LEU A2058 4.190 3.973 -1.458 1.00 0.00 C ATOM 0 H LEU A2058 8.085 1.854 -2.921 1.00 0.00 H new ATOM 0 HA LEU A2058 6.759 4.223 -2.248 1.00 0.00 H new ATOM 0 HB2 LEU A2058 5.798 1.954 -2.688 1.00 0.00 H new ATOM 0 HB3 LEU A2058 6.448 1.401 -1.157 1.00 0.00 H new ATOM 0 HG LEU A2058 3.980 1.858 -1.259 1.00 0.00 H new ATOM 0 HD11 LEU A2058 3.845 2.848 0.975 1.00 0.00 H new ATOM 0 HD12 LEU A2058 5.098 1.589 0.857 1.00 0.00 H new ATOM 0 HD13 LEU A2058 5.561 3.308 0.864 1.00 0.00 H new ATOM 0 HD21 LEU A2058 3.250 4.205 -0.957 1.00 0.00 H new ATOM 0 HD22 LEU A2058 4.924 4.745 -1.227 1.00 0.00 H new ATOM 0 HD23 LEU A2058 4.028 3.938 -2.535 1.00 0.00 H new ATOM 489 N GLU A2059 8.513 2.992 0.231 1.00 0.00 N ATOM 490 CA GLU A2059 9.088 3.336 1.539 1.00 0.00 C ATOM 491 C GLU A2059 9.769 4.700 1.462 1.00 0.00 C ATOM 492 O GLU A2059 9.412 5.642 2.185 1.00 0.00 O ATOM 493 CB GLU A2059 10.118 2.283 1.954 1.00 0.00 C ATOM 494 CG GLU A2059 9.573 0.873 2.066 1.00 0.00 C ATOM 495 CD GLU A2059 8.461 0.760 3.078 1.00 0.00 C ATOM 496 OE1 GLU A2059 8.733 0.799 4.294 1.00 0.00 O ATOM 497 OE2 GLU A2059 7.293 0.643 2.678 1.00 0.00 O ATOM 0 H GLU A2059 8.828 2.096 -0.142 1.00 0.00 H new ATOM 0 HA GLU A2059 8.286 3.368 2.276 1.00 0.00 H new ATOM 0 HB2 GLU A2059 10.933 2.286 1.230 1.00 0.00 H new ATOM 0 HB3 GLU A2059 10.544 2.571 2.915 1.00 0.00 H new ATOM 0 HG2 GLU A2059 9.206 0.551 1.091 1.00 0.00 H new ATOM 0 HG3 GLU A2059 10.381 0.196 2.343 1.00 0.00 H new ATOM 504 N MET A2060 10.705 4.794 0.528 1.00 0.00 N ATOM 505 CA MET A2060 11.467 6.013 0.251 1.00 0.00 C ATOM 506 C MET A2060 10.529 7.168 -0.105 1.00 0.00 C ATOM 507 O MET A2060 10.671 8.281 0.408 1.00 0.00 O ATOM 508 CB MET A2060 12.437 5.756 -0.920 1.00 0.00 C ATOM 509 CG MET A2060 13.213 6.977 -1.458 1.00 0.00 C ATOM 510 SD MET A2060 14.660 7.510 -0.480 1.00 0.00 S ATOM 511 CE MET A2060 13.935 8.103 1.051 1.00 0.00 C ATOM 0 H MET A2060 10.964 4.012 -0.073 1.00 0.00 H new ATOM 0 HA MET A2060 12.029 6.285 1.145 1.00 0.00 H new ATOM 0 HB2 MET A2060 13.161 5.005 -0.604 1.00 0.00 H new ATOM 0 HB3 MET A2060 11.869 5.324 -1.744 1.00 0.00 H new ATOM 0 HG2 MET A2060 13.549 6.750 -2.470 1.00 0.00 H new ATOM 0 HG3 MET A2060 12.522 7.817 -1.532 1.00 0.00 H new ATOM 0 HE1 MET A2060 14.588 8.854 1.496 1.00 0.00 H new ATOM 0 HE2 MET A2060 12.961 8.546 0.845 1.00 0.00 H new ATOM 0 HE3 MET A2060 13.815 7.270 1.743 1.00 0.00 H new ATOM 521 N TRP A2061 9.575 6.869 -0.954 1.00 0.00 N ATOM 522 CA TRP A2061 8.599 7.815 -1.449 1.00 0.00 C ATOM 523 C TRP A2061 7.818 8.433 -0.285 1.00 0.00 C ATOM 524 O TRP A2061 7.766 9.643 -0.148 1.00 0.00 O ATOM 525 CB TRP A2061 7.668 7.089 -2.420 1.00 0.00 C ATOM 526 CG TRP A2061 6.744 7.965 -3.181 1.00 0.00 C ATOM 527 CD1 TRP A2061 7.023 8.629 -4.330 1.00 0.00 C ATOM 528 CD2 TRP A2061 5.384 8.250 -2.872 1.00 0.00 C ATOM 529 NE1 TRP A2061 5.921 9.315 -4.754 1.00 0.00 N ATOM 530 CE2 TRP A2061 4.901 9.102 -3.875 1.00 0.00 C ATOM 531 CE3 TRP A2061 4.532 7.870 -1.843 1.00 0.00 C ATOM 532 CZ2 TRP A2061 3.601 9.576 -3.878 1.00 0.00 C ATOM 533 CZ3 TRP A2061 3.245 8.343 -1.850 1.00 0.00 C ATOM 534 CH2 TRP A2061 2.791 9.186 -2.863 1.00 0.00 C ATOM 0 H TRP A2061 9.451 5.930 -1.333 1.00 0.00 H new ATOM 0 HA TRP A2061 9.098 8.630 -1.973 1.00 0.00 H new ATOM 0 HB2 TRP A2061 8.275 6.526 -3.128 1.00 0.00 H new ATOM 0 HB3 TRP A2061 7.077 6.364 -1.859 1.00 0.00 H new ATOM 0 HD1 TRP A2061 7.977 8.617 -4.836 1.00 0.00 H new ATOM 0 HE1 TRP A2061 5.869 9.893 -5.593 1.00 0.00 H new ATOM 0 HE3 TRP A2061 4.876 7.216 -1.055 1.00 0.00 H new ATOM 0 HZ2 TRP A2061 3.245 10.232 -4.659 1.00 0.00 H new ATOM 0 HZ3 TRP A2061 2.571 8.057 -1.056 1.00 0.00 H new ATOM 0 HH2 TRP A2061 1.770 9.537 -2.839 1.00 0.00 H new ATOM 545 N LEU A2062 7.273 7.587 0.575 1.00 0.00 N ATOM 546 CA LEU A2062 6.541 8.034 1.761 1.00 0.00 C ATOM 547 C LEU A2062 7.387 8.880 2.689 1.00 0.00 C ATOM 548 O LEU A2062 6.864 9.750 3.378 1.00 0.00 O ATOM 549 CB LEU A2062 5.877 6.887 2.532 1.00 0.00 C ATOM 550 CG LEU A2062 4.614 6.277 1.910 1.00 0.00 C ATOM 551 CD1 LEU A2062 4.052 5.200 2.816 1.00 0.00 C ATOM 552 CD2 LEU A2062 3.554 7.343 1.666 1.00 0.00 C ATOM 0 H LEU A2062 7.322 6.573 0.476 1.00 0.00 H new ATOM 0 HA LEU A2062 5.742 8.665 1.371 1.00 0.00 H new ATOM 0 HB2 LEU A2062 6.612 6.092 2.658 1.00 0.00 H new ATOM 0 HB3 LEU A2062 5.624 7.249 3.529 1.00 0.00 H new ATOM 0 HG LEU A2062 4.891 5.837 0.952 1.00 0.00 H new ATOM 0 HD11 LEU A2062 3.156 4.775 2.364 1.00 0.00 H new ATOM 0 HD12 LEU A2062 4.796 4.416 2.954 1.00 0.00 H new ATOM 0 HD13 LEU A2062 3.799 5.634 3.783 1.00 0.00 H new ATOM 0 HD21 LEU A2062 2.670 6.883 1.225 1.00 0.00 H new ATOM 0 HD22 LEU A2062 3.285 7.812 2.612 1.00 0.00 H new ATOM 0 HD23 LEU A2062 3.948 8.098 0.986 1.00 0.00 H new ATOM 564 N GLN A2063 8.687 8.606 2.746 1.00 0.00 N ATOM 565 CA GLN A2063 9.584 9.376 3.589 1.00 0.00 C ATOM 566 C GLN A2063 9.652 10.833 3.131 1.00 0.00 C ATOM 567 O GLN A2063 9.842 11.746 3.940 1.00 0.00 O ATOM 568 CB GLN A2063 10.989 8.792 3.597 1.00 0.00 C ATOM 569 CG GLN A2063 11.111 7.356 4.099 1.00 0.00 C ATOM 570 CD GLN A2063 10.305 7.084 5.352 1.00 0.00 C ATOM 571 OE1 GLN A2063 10.767 7.299 6.461 1.00 0.00 O ATOM 572 NE2 GLN A2063 9.127 6.540 5.183 1.00 0.00 N ATOM 0 H GLN A2063 9.138 7.858 2.219 1.00 0.00 H new ATOM 0 HA GLN A2063 9.179 9.331 4.600 1.00 0.00 H new ATOM 0 HB2 GLN A2063 11.386 8.837 2.583 1.00 0.00 H new ATOM 0 HB3 GLN A2063 11.622 9.428 4.216 1.00 0.00 H new ATOM 0 HG2 GLN A2063 10.785 6.675 3.312 1.00 0.00 H new ATOM 0 HG3 GLN A2063 12.160 7.136 4.297 1.00 0.00 H new ATOM 0 HE21 GLN A2063 8.772 6.375 4.241 1.00 0.00 H new ATOM 0 HE22 GLN A2063 8.564 6.281 5.993 1.00 0.00 H new ATOM 581 N GLY A2064 9.496 11.030 1.842 1.00 0.00 N ATOM 582 CA GLY A2064 9.516 12.364 1.271 1.00 0.00 C ATOM 583 C GLY A2064 8.116 12.927 1.059 1.00 0.00 C ATOM 584 O GLY A2064 7.933 14.130 0.847 1.00 0.00 O ATOM 0 H GLY A2064 9.353 10.282 1.164 1.00 0.00 H new ATOM 0 HA2 GLY A2064 10.076 13.029 1.928 1.00 0.00 H new ATOM 0 HA3 GLY A2064 10.043 12.340 0.317 1.00 0.00 H new ATOM 588 N HIS A2065 7.124 12.071 1.114 1.00 0.00 N ATOM 589 CA HIS A2065 5.739 12.478 0.942 1.00 0.00 C ATOM 590 C HIS A2065 4.902 11.945 2.107 1.00 0.00 C ATOM 591 O HIS A2065 4.168 10.972 1.959 1.00 0.00 O ATOM 592 CB HIS A2065 5.141 11.982 -0.410 1.00 0.00 C ATOM 593 CG HIS A2065 5.863 12.452 -1.653 1.00 0.00 C ATOM 594 ND1 HIS A2065 5.470 13.528 -2.422 1.00 0.00 N ATOM 595 CD2 HIS A2065 6.964 11.945 -2.266 1.00 0.00 C ATOM 596 CE1 HIS A2065 6.318 13.642 -3.447 1.00 0.00 C ATOM 597 NE2 HIS A2065 7.252 12.702 -3.401 1.00 0.00 N ATOM 0 H HIS A2065 7.248 11.072 1.279 1.00 0.00 H new ATOM 0 HA HIS A2065 5.713 13.568 0.928 1.00 0.00 H new ATOM 0 HB2 HIS A2065 5.133 10.892 -0.406 1.00 0.00 H new ATOM 0 HB3 HIS A2065 4.103 12.308 -0.469 1.00 0.00 H new ATOM 0 HD2 HIS A2065 7.528 11.089 -1.927 1.00 0.00 H new ATOM 0 HE1 HIS A2065 6.252 14.400 -4.213 1.00 0.00 H new ATOM 0 HE2 HIS A2065 8.020 12.562 -4.058 1.00 0.00 H new ATOM 605 N PRO A2066 5.015 12.562 3.299 1.00 0.00 N ATOM 606 CA PRO A2066 4.319 12.090 4.510 1.00 0.00 C ATOM 607 C PRO A2066 2.834 12.453 4.520 1.00 0.00 C ATOM 608 O PRO A2066 2.103 12.127 5.455 1.00 0.00 O ATOM 609 CB PRO A2066 5.050 12.815 5.637 1.00 0.00 C ATOM 610 CG PRO A2066 5.530 14.080 5.019 1.00 0.00 C ATOM 611 CD PRO A2066 5.845 13.758 3.583 1.00 0.00 C ATOM 0 HA PRO A2066 4.340 11.003 4.591 1.00 0.00 H new ATOM 0 HB2 PRO A2066 4.386 13.012 6.478 1.00 0.00 H new ATOM 0 HB3 PRO A2066 5.880 12.220 6.019 1.00 0.00 H new ATOM 0 HG2 PRO A2066 4.769 14.858 5.085 1.00 0.00 H new ATOM 0 HG3 PRO A2066 6.414 14.454 5.536 1.00 0.00 H new ATOM 0 HD2 PRO A2066 5.592 14.587 2.922 1.00 0.00 H new ATOM 0 HD3 PRO A2066 6.906 13.551 3.443 1.00 0.00 H new ATOM 619 N GLU A2067 2.396 13.118 3.475 1.00 0.00 N ATOM 620 CA GLU A2067 1.017 13.523 3.348 1.00 0.00 C ATOM 621 C GLU A2067 0.178 12.402 2.745 1.00 0.00 C ATOM 622 O GLU A2067 -1.031 12.509 2.645 1.00 0.00 O ATOM 623 CB GLU A2067 0.908 14.796 2.516 1.00 0.00 C ATOM 624 CG GLU A2067 1.480 14.678 1.123 1.00 0.00 C ATOM 625 CD GLU A2067 1.337 15.949 0.349 1.00 0.00 C ATOM 626 OE1 GLU A2067 0.235 16.236 -0.136 1.00 0.00 O ATOM 627 OE2 GLU A2067 2.333 16.674 0.200 1.00 0.00 O ATOM 0 H GLU A2067 2.987 13.393 2.690 1.00 0.00 H new ATOM 0 HA GLU A2067 0.627 13.734 4.344 1.00 0.00 H new ATOM 0 HB2 GLU A2067 -0.142 15.079 2.442 1.00 0.00 H new ATOM 0 HB3 GLU A2067 1.420 15.603 3.039 1.00 0.00 H new ATOM 0 HG2 GLU A2067 2.534 14.408 1.186 1.00 0.00 H new ATOM 0 HG3 GLU A2067 0.976 13.871 0.591 1.00 0.00 H new ATOM 634 N PHE A2068 0.829 11.339 2.340 1.00 0.00 N ATOM 635 CA PHE A2068 0.149 10.183 1.801 1.00 0.00 C ATOM 636 C PHE A2068 0.183 9.061 2.810 1.00 0.00 C ATOM 637 O PHE A2068 1.084 9.004 3.642 1.00 0.00 O ATOM 638 CB PHE A2068 0.776 9.727 0.482 1.00 0.00 C ATOM 639 CG PHE A2068 0.532 10.638 -0.694 1.00 0.00 C ATOM 640 CD1 PHE A2068 1.279 11.789 -0.876 1.00 0.00 C ATOM 641 CD2 PHE A2068 -0.440 10.324 -1.629 1.00 0.00 C ATOM 642 CE1 PHE A2068 1.061 12.609 -1.965 1.00 0.00 C ATOM 643 CE2 PHE A2068 -0.662 11.139 -2.724 1.00 0.00 C ATOM 644 CZ PHE A2068 0.089 12.283 -2.891 1.00 0.00 C ATOM 0 H PHE A2068 1.844 11.249 2.374 1.00 0.00 H new ATOM 0 HA PHE A2068 -0.885 10.460 1.596 1.00 0.00 H new ATOM 0 HB2 PHE A2068 1.852 9.626 0.626 1.00 0.00 H new ATOM 0 HB3 PHE A2068 0.392 8.736 0.239 1.00 0.00 H new ATOM 0 HD1 PHE A2068 2.042 12.049 -0.157 1.00 0.00 H new ATOM 0 HD2 PHE A2068 -1.033 9.430 -1.501 1.00 0.00 H new ATOM 0 HE1 PHE A2068 1.650 13.505 -2.093 1.00 0.00 H new ATOM 0 HE2 PHE A2068 -1.422 10.880 -3.446 1.00 0.00 H new ATOM 0 HZ PHE A2068 -0.082 12.923 -3.744 1.00 0.00 H new ATOM 654 N ALA A2069 -0.796 8.207 2.763 1.00 0.00 N ATOM 655 CA ALA A2069 -0.887 7.081 3.657 1.00 0.00 C ATOM 656 C ALA A2069 -1.226 5.843 2.869 1.00 0.00 C ATOM 657 O ALA A2069 -1.806 5.948 1.787 1.00 0.00 O ATOM 658 CB ALA A2069 -1.969 7.333 4.688 1.00 0.00 C ATOM 0 H ALA A2069 -1.565 8.270 2.096 1.00 0.00 H new ATOM 0 HA ALA A2069 0.069 6.944 4.163 1.00 0.00 H new ATOM 0 HB1 ALA A2069 -2.035 6.479 5.362 1.00 0.00 H new ATOM 0 HB2 ALA A2069 -1.726 8.229 5.259 1.00 0.00 H new ATOM 0 HB3 ALA A2069 -2.926 7.472 4.185 1.00 0.00 H new ATOM 664 N VAL A2070 -0.865 4.682 3.393 1.00 0.00 N ATOM 665 CA VAL A2070 -1.203 3.417 2.752 1.00 0.00 C ATOM 666 C VAL A2070 -2.722 3.196 2.815 1.00 0.00 C ATOM 667 O VAL A2070 -3.349 3.442 3.864 1.00 0.00 O ATOM 668 CB VAL A2070 -0.415 2.197 3.377 1.00 0.00 C ATOM 669 CG1 VAL A2070 -0.586 2.113 4.884 1.00 0.00 C ATOM 670 CG2 VAL A2070 -0.829 0.878 2.732 1.00 0.00 C ATOM 0 H VAL A2070 -0.338 4.588 4.261 1.00 0.00 H new ATOM 0 HA VAL A2070 -0.895 3.474 1.708 1.00 0.00 H new ATOM 0 HB VAL A2070 0.640 2.374 3.169 1.00 0.00 H new ATOM 0 HG11 VAL A2070 -0.026 1.259 5.267 1.00 0.00 H new ATOM 0 HG12 VAL A2070 -0.212 3.028 5.344 1.00 0.00 H new ATOM 0 HG13 VAL A2070 -1.642 1.991 5.124 1.00 0.00 H new ATOM 0 HG21 VAL A2070 -0.269 0.060 3.185 1.00 0.00 H new ATOM 0 HG22 VAL A2070 -1.896 0.716 2.887 1.00 0.00 H new ATOM 0 HG23 VAL A2070 -0.619 0.914 1.663 1.00 0.00 H new ATOM 680 N ASP A2071 -3.297 2.800 1.684 1.00 0.00 N ATOM 681 CA ASP A2071 -4.734 2.554 1.562 1.00 0.00 C ATOM 682 C ASP A2071 -5.205 1.492 2.566 1.00 0.00 C ATOM 683 O ASP A2071 -4.756 0.333 2.532 1.00 0.00 O ATOM 684 CB ASP A2071 -5.094 2.127 0.132 1.00 0.00 C ATOM 685 CG ASP A2071 -6.570 1.846 -0.048 1.00 0.00 C ATOM 686 OD1 ASP A2071 -6.989 0.703 0.142 1.00 0.00 O ATOM 687 OD2 ASP A2071 -7.338 2.761 -0.399 1.00 0.00 O ATOM 0 H ASP A2071 -2.779 2.639 0.820 1.00 0.00 H new ATOM 0 HA ASP A2071 -5.248 3.488 1.788 1.00 0.00 H new ATOM 0 HB2 ASP A2071 -4.792 2.911 -0.562 1.00 0.00 H new ATOM 0 HB3 ASP A2071 -4.526 1.234 -0.129 1.00 0.00 H new ATOM 692 N PRO A2072 -6.132 1.873 3.466 1.00 0.00 N ATOM 693 CA PRO A2072 -6.621 0.996 4.535 1.00 0.00 C ATOM 694 C PRO A2072 -7.488 -0.151 4.024 1.00 0.00 C ATOM 695 O PRO A2072 -7.684 -1.136 4.717 1.00 0.00 O ATOM 696 CB PRO A2072 -7.456 1.932 5.416 1.00 0.00 C ATOM 697 CG PRO A2072 -7.870 3.041 4.512 1.00 0.00 C ATOM 698 CD PRO A2072 -6.758 3.214 3.522 1.00 0.00 C ATOM 0 HA PRO A2072 -5.794 0.511 5.054 1.00 0.00 H new ATOM 0 HB2 PRO A2072 -8.322 1.416 5.831 1.00 0.00 H new ATOM 0 HB3 PRO A2072 -6.874 2.305 6.258 1.00 0.00 H new ATOM 0 HG2 PRO A2072 -8.806 2.802 4.007 1.00 0.00 H new ATOM 0 HG3 PRO A2072 -8.036 3.960 5.075 1.00 0.00 H new ATOM 0 HD2 PRO A2072 -7.134 3.522 2.546 1.00 0.00 H new ATOM 0 HD3 PRO A2072 -6.048 3.975 3.845 1.00 0.00 H new ATOM 706 N ARG A2073 -7.964 -0.029 2.817 1.00 0.00 N ATOM 707 CA ARG A2073 -8.842 -1.017 2.230 1.00 0.00 C ATOM 708 C ARG A2073 -8.019 -2.147 1.636 1.00 0.00 C ATOM 709 O ARG A2073 -8.426 -3.316 1.658 1.00 0.00 O ATOM 710 CB ARG A2073 -9.727 -0.345 1.195 1.00 0.00 C ATOM 711 CG ARG A2073 -10.692 0.650 1.810 1.00 0.00 C ATOM 712 CD ARG A2073 -11.260 1.596 0.778 1.00 0.00 C ATOM 713 NE ARG A2073 -10.218 2.483 0.229 1.00 0.00 N ATOM 714 CZ ARG A2073 -10.417 3.738 -0.210 1.00 0.00 C ATOM 715 NH1 ARG A2073 -11.632 4.281 -0.199 1.00 0.00 N ATOM 716 NH2 ARG A2073 -9.387 4.445 -0.648 1.00 0.00 N ATOM 0 H ARG A2073 -7.756 0.760 2.205 1.00 0.00 H new ATOM 0 HA ARG A2073 -9.489 -1.453 2.992 1.00 0.00 H new ATOM 0 HB2 ARG A2073 -9.101 0.166 0.464 1.00 0.00 H new ATOM 0 HB3 ARG A2073 -10.291 -1.106 0.655 1.00 0.00 H new ATOM 0 HG2 ARG A2073 -11.506 0.113 2.297 1.00 0.00 H new ATOM 0 HG3 ARG A2073 -10.180 1.222 2.584 1.00 0.00 H new ATOM 0 HD2 ARG A2073 -11.716 1.024 -0.030 1.00 0.00 H new ATOM 0 HD3 ARG A2073 -12.050 2.196 1.229 1.00 0.00 H new ATOM 0 HE ARG A2073 -9.268 2.114 0.178 1.00 0.00 H new ATOM 0 HH11 ARG A2073 -12.428 3.744 0.146 1.00 0.00 H new ATOM 0 HH12 ARG A2073 -11.768 5.234 -0.535 1.00 0.00 H new ATOM 0 HH21 ARG A2073 -8.452 4.037 -0.650 1.00 0.00 H new ATOM 0 HH22 ARG A2073 -9.528 5.398 -0.983 1.00 0.00 H new ATOM 730 N PHE A2074 -6.860 -1.795 1.114 1.00 0.00 N ATOM 731 CA PHE A2074 -5.904 -2.760 0.611 1.00 0.00 C ATOM 732 C PHE A2074 -5.393 -3.612 1.755 1.00 0.00 C ATOM 733 O PHE A2074 -5.474 -4.839 1.713 1.00 0.00 O ATOM 734 CB PHE A2074 -4.729 -2.049 -0.093 1.00 0.00 C ATOM 735 CG PHE A2074 -3.633 -2.981 -0.565 1.00 0.00 C ATOM 736 CD1 PHE A2074 -3.741 -3.651 -1.770 1.00 0.00 C ATOM 737 CD2 PHE A2074 -2.500 -3.189 0.211 1.00 0.00 C ATOM 738 CE1 PHE A2074 -2.744 -4.511 -2.193 1.00 0.00 C ATOM 739 CE2 PHE A2074 -1.507 -4.048 -0.207 1.00 0.00 C ATOM 740 CZ PHE A2074 -1.627 -4.711 -1.411 1.00 0.00 C ATOM 0 H PHE A2074 -6.554 -0.826 1.027 1.00 0.00 H new ATOM 0 HA PHE A2074 -6.400 -3.399 -0.120 1.00 0.00 H new ATOM 0 HB2 PHE A2074 -5.114 -1.496 -0.950 1.00 0.00 H new ATOM 0 HB3 PHE A2074 -4.299 -1.318 0.591 1.00 0.00 H new ATOM 0 HD1 PHE A2074 -4.614 -3.501 -2.388 1.00 0.00 H new ATOM 0 HD2 PHE A2074 -2.396 -2.671 1.153 1.00 0.00 H new ATOM 0 HE1 PHE A2074 -2.841 -5.026 -3.137 1.00 0.00 H new ATOM 0 HE2 PHE A2074 -0.633 -4.203 0.409 1.00 0.00 H new ATOM 0 HZ PHE A2074 -0.849 -5.384 -1.739 1.00 0.00 H new ATOM 750 N LEU A2075 -4.912 -2.958 2.798 1.00 0.00 N ATOM 751 CA LEU A2075 -4.367 -3.665 3.943 1.00 0.00 C ATOM 752 C LEU A2075 -5.425 -4.451 4.714 1.00 0.00 C ATOM 753 O LEU A2075 -5.122 -5.458 5.356 1.00 0.00 O ATOM 754 CB LEU A2075 -3.509 -2.751 4.827 1.00 0.00 C ATOM 755 CG LEU A2075 -4.111 -1.459 5.340 1.00 0.00 C ATOM 756 CD1 LEU A2075 -5.019 -1.685 6.539 1.00 0.00 C ATOM 757 CD2 LEU A2075 -3.001 -0.513 5.668 1.00 0.00 C ATOM 0 H LEU A2075 -4.888 -1.941 2.875 1.00 0.00 H new ATOM 0 HA LEU A2075 -3.688 -4.423 3.553 1.00 0.00 H new ATOM 0 HB2 LEU A2075 -3.190 -3.333 5.692 1.00 0.00 H new ATOM 0 HB3 LEU A2075 -2.611 -2.496 4.265 1.00 0.00 H new ATOM 0 HG LEU A2075 -4.742 -1.030 4.562 1.00 0.00 H new ATOM 0 HD11 LEU A2075 -5.427 -0.730 6.871 1.00 0.00 H new ATOM 0 HD12 LEU A2075 -5.835 -2.350 6.257 1.00 0.00 H new ATOM 0 HD13 LEU A2075 -4.446 -2.137 7.349 1.00 0.00 H new ATOM 0 HD21 LEU A2075 -3.418 0.423 6.039 1.00 0.00 H new ATOM 0 HD22 LEU A2075 -2.362 -0.954 6.433 1.00 0.00 H new ATOM 0 HD23 LEU A2075 -2.413 -0.318 4.772 1.00 0.00 H new ATOM 769 N ALA A2076 -6.676 -4.018 4.600 1.00 0.00 N ATOM 770 CA ALA A2076 -7.790 -4.690 5.248 1.00 0.00 C ATOM 771 C ALA A2076 -7.988 -6.092 4.698 1.00 0.00 C ATOM 772 O ALA A2076 -8.518 -6.939 5.378 1.00 0.00 O ATOM 773 CB ALA A2076 -9.073 -3.897 5.097 1.00 0.00 C ATOM 0 H ALA A2076 -6.943 -3.196 4.058 1.00 0.00 H new ATOM 0 HA ALA A2076 -7.544 -4.763 6.307 1.00 0.00 H new ATOM 0 HB1 ALA A2076 -9.888 -4.425 5.592 1.00 0.00 H new ATOM 0 HB2 ALA A2076 -8.949 -2.914 5.552 1.00 0.00 H new ATOM 0 HB3 ALA A2076 -9.306 -3.780 4.039 1.00 0.00 H new ATOM 779 N TYR A2077 -7.513 -6.336 3.475 1.00 0.00 N ATOM 780 CA TYR A2077 -7.660 -7.633 2.824 1.00 0.00 C ATOM 781 C TYR A2077 -7.020 -8.743 3.659 1.00 0.00 C ATOM 782 O TYR A2077 -7.580 -9.819 3.791 1.00 0.00 O ATOM 783 CB TYR A2077 -7.044 -7.595 1.420 1.00 0.00 C ATOM 784 CG TYR A2077 -7.264 -8.854 0.611 1.00 0.00 C ATOM 785 CD1 TYR A2077 -8.510 -9.139 0.083 1.00 0.00 C ATOM 786 CD2 TYR A2077 -6.229 -9.751 0.379 1.00 0.00 C ATOM 787 CE1 TYR A2077 -8.727 -10.281 -0.659 1.00 0.00 C ATOM 788 CE2 TYR A2077 -6.434 -10.896 -0.370 1.00 0.00 C ATOM 789 CZ TYR A2077 -7.685 -11.159 -0.885 1.00 0.00 C ATOM 790 OH TYR A2077 -7.890 -12.291 -1.653 1.00 0.00 O ATOM 0 H TYR A2077 -7.019 -5.643 2.913 1.00 0.00 H new ATOM 0 HA TYR A2077 -8.724 -7.850 2.735 1.00 0.00 H new ATOM 0 HB2 TYR A2077 -7.462 -6.749 0.875 1.00 0.00 H new ATOM 0 HB3 TYR A2077 -5.972 -7.418 1.511 1.00 0.00 H new ATOM 0 HD1 TYR A2077 -9.328 -8.455 0.255 1.00 0.00 H new ATOM 0 HD2 TYR A2077 -5.250 -9.552 0.789 1.00 0.00 H new ATOM 0 HE1 TYR A2077 -9.708 -10.488 -1.062 1.00 0.00 H new ATOM 0 HE2 TYR A2077 -5.618 -11.580 -0.550 1.00 0.00 H new ATOM 0 HH TYR A2077 -7.055 -12.800 -1.715 1.00 0.00 H new ATOM 800 N MET A2078 -5.858 -8.471 4.238 1.00 0.00 N ATOM 801 CA MET A2078 -5.186 -9.481 5.055 1.00 0.00 C ATOM 802 C MET A2078 -5.878 -9.642 6.411 1.00 0.00 C ATOM 803 O MET A2078 -5.877 -10.717 6.997 1.00 0.00 O ATOM 804 CB MET A2078 -3.676 -9.207 5.234 1.00 0.00 C ATOM 805 CG MET A2078 -3.319 -7.977 6.063 1.00 0.00 C ATOM 806 SD MET A2078 -1.533 -7.724 6.218 1.00 0.00 S ATOM 807 CE MET A2078 -1.038 -9.253 7.026 1.00 0.00 C ATOM 0 H MET A2078 -5.367 -7.580 4.162 1.00 0.00 H new ATOM 0 HA MET A2078 -5.267 -10.421 4.509 1.00 0.00 H new ATOM 0 HB2 MET A2078 -3.220 -10.081 5.700 1.00 0.00 H new ATOM 0 HB3 MET A2078 -3.226 -9.100 4.247 1.00 0.00 H new ATOM 0 HG2 MET A2078 -3.767 -7.095 5.606 1.00 0.00 H new ATOM 0 HG3 MET A2078 -3.754 -8.077 7.057 1.00 0.00 H new ATOM 0 HE1 MET A2078 -0.060 -9.120 7.488 1.00 0.00 H new ATOM 0 HE2 MET A2078 -1.769 -9.513 7.792 1.00 0.00 H new ATOM 0 HE3 MET A2078 -0.985 -10.054 6.288 1.00 0.00 H new