USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 378 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A2034 THR OG1 : rot 180:sc= 0 USER MOD Single : A2040 ASN : amide:sc= -0.473! C(o=-0.47!,f=-12!) USER MOD Single : A2041 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.042) USER MOD Single : A2045 THR OG1 : rot -12:sc= 1.22 USER MOD Single : A2060 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A2063 GLN :FLIP amide:sc= -0.0143 F(o=-1.2,f=-0.014) USER MOD Single : A2065 HIS : no HD1:sc=-0.00243 X(o=-0.0024,f=0) USER MOD Single : A2077 TYR OH : rot 180:sc= 0 USER MOD Single : A2078 MET CE :methyl -152:sc= 0 (180deg=-0.971) USER MOD ----------------------------------------------------------------- ATOM 60 N LEU A2032 7.275 -6.637 -2.575 1.00 0.00 N ATOM 61 CA LEU A2032 7.888 -5.330 -2.909 1.00 0.00 C ATOM 62 C LEU A2032 7.583 -4.786 -4.321 1.00 0.00 C ATOM 63 O LEU A2032 7.727 -3.580 -4.557 1.00 0.00 O ATOM 64 CB LEU A2032 9.408 -5.344 -2.653 1.00 0.00 C ATOM 65 CG LEU A2032 9.859 -5.661 -1.220 1.00 0.00 C ATOM 66 CD1 LEU A2032 11.371 -5.731 -1.148 1.00 0.00 C ATOM 67 CD2 LEU A2032 9.333 -4.622 -0.236 1.00 0.00 C ATOM 0 HA LEU A2032 7.401 -4.630 -2.229 1.00 0.00 H new ATOM 0 HB2 LEU A2032 9.860 -6.076 -3.323 1.00 0.00 H new ATOM 0 HB3 LEU A2032 9.809 -4.369 -2.929 1.00 0.00 H new ATOM 0 HG LEU A2032 9.445 -6.631 -0.943 1.00 0.00 H new ATOM 0 HD11 LEU A2032 11.677 -5.956 -0.126 1.00 0.00 H new ATOM 0 HD12 LEU A2032 11.731 -6.514 -1.816 1.00 0.00 H new ATOM 0 HD13 LEU A2032 11.794 -4.773 -1.450 1.00 0.00 H new ATOM 0 HD21 LEU A2032 9.668 -4.872 0.771 1.00 0.00 H new ATOM 0 HD22 LEU A2032 9.711 -3.637 -0.510 1.00 0.00 H new ATOM 0 HD23 LEU A2032 8.243 -4.613 -0.264 1.00 0.00 H new ATOM 79 N GLU A2033 7.128 -5.620 -5.229 1.00 0.00 N ATOM 80 CA GLU A2033 6.930 -5.188 -6.612 1.00 0.00 C ATOM 81 C GLU A2033 5.514 -4.695 -6.899 1.00 0.00 C ATOM 82 O GLU A2033 5.231 -4.189 -7.991 1.00 0.00 O ATOM 83 CB GLU A2033 7.411 -6.270 -7.622 1.00 0.00 C ATOM 84 CG GLU A2033 6.818 -7.685 -7.454 1.00 0.00 C ATOM 85 CD GLU A2033 5.358 -7.810 -7.837 1.00 0.00 C ATOM 86 OE1 GLU A2033 5.052 -8.003 -9.035 1.00 0.00 O ATOM 87 OE2 GLU A2033 4.491 -7.745 -6.957 1.00 0.00 O ATOM 0 H GLU A2033 6.887 -6.594 -5.047 1.00 0.00 H new ATOM 0 HA GLU A2033 7.563 -4.313 -6.755 1.00 0.00 H new ATOM 0 HB2 GLU A2033 7.181 -5.922 -8.629 1.00 0.00 H new ATOM 0 HB3 GLU A2033 8.496 -6.345 -7.550 1.00 0.00 H new ATOM 0 HG2 GLU A2033 7.399 -8.382 -8.059 1.00 0.00 H new ATOM 0 HG3 GLU A2033 6.934 -7.992 -6.414 1.00 0.00 H new ATOM 94 N THR A2034 4.650 -4.816 -5.933 1.00 0.00 N ATOM 95 CA THR A2034 3.273 -4.419 -6.091 1.00 0.00 C ATOM 96 C THR A2034 3.135 -2.888 -6.001 1.00 0.00 C ATOM 97 O THR A2034 4.020 -2.184 -5.443 1.00 0.00 O ATOM 98 CB THR A2034 2.377 -5.107 -5.014 1.00 0.00 C ATOM 99 OG1 THR A2034 0.990 -4.946 -5.307 1.00 0.00 O ATOM 100 CG2 THR A2034 2.653 -4.546 -3.633 1.00 0.00 C ATOM 0 H THR A2034 4.876 -5.192 -5.012 1.00 0.00 H new ATOM 0 HA THR A2034 2.938 -4.739 -7.078 1.00 0.00 H new ATOM 0 HB THR A2034 2.625 -6.168 -5.032 1.00 0.00 H new ATOM 0 HG1 THR A2034 0.456 -5.389 -4.615 1.00 0.00 H new ATOM 0 HG21 THR A2034 2.014 -5.044 -2.904 1.00 0.00 H new ATOM 0 HG22 THR A2034 3.699 -4.714 -3.374 1.00 0.00 H new ATOM 0 HG23 THR A2034 2.445 -3.476 -3.627 1.00 0.00 H new ATOM 108 N ARG A2035 2.067 -2.387 -6.556 1.00 0.00 N ATOM 109 CA ARG A2035 1.743 -0.993 -6.519 1.00 0.00 C ATOM 110 C ARG A2035 0.885 -0.735 -5.303 1.00 0.00 C ATOM 111 O ARG A2035 -0.297 -1.091 -5.282 1.00 0.00 O ATOM 112 CB ARG A2035 0.973 -0.587 -7.778 1.00 0.00 C ATOM 113 CG ARG A2035 1.758 -0.663 -9.076 1.00 0.00 C ATOM 114 CD ARG A2035 2.863 0.373 -9.105 1.00 0.00 C ATOM 115 NE ARG A2035 3.541 0.447 -10.403 1.00 0.00 N ATOM 116 CZ ARG A2035 4.559 1.273 -10.678 1.00 0.00 C ATOM 117 NH1 ARG A2035 4.857 2.252 -9.842 1.00 0.00 N ATOM 118 NH2 ARG A2035 5.182 1.191 -11.836 1.00 0.00 N ATOM 0 H ARG A2035 1.383 -2.953 -7.058 1.00 0.00 H new ATOM 0 HA ARG A2035 2.662 -0.408 -6.472 1.00 0.00 H new ATOM 0 HB2 ARG A2035 0.094 -1.225 -7.867 1.00 0.00 H new ATOM 0 HB3 ARG A2035 0.614 0.434 -7.650 1.00 0.00 H new ATOM 0 HG2 ARG A2035 2.186 -1.659 -9.188 1.00 0.00 H new ATOM 0 HG3 ARG A2035 1.087 -0.507 -9.921 1.00 0.00 H new ATOM 0 HD2 ARG A2035 2.445 1.350 -8.863 1.00 0.00 H new ATOM 0 HD3 ARG A2035 3.594 0.139 -8.331 1.00 0.00 H new ATOM 0 HE ARG A2035 3.216 -0.172 -11.146 1.00 0.00 H new ATOM 0 HH11 ARG A2035 4.312 2.378 -8.989 1.00 0.00 H new ATOM 0 HH12 ARG A2035 5.632 2.882 -10.050 1.00 0.00 H new ATOM 0 HH21 ARG A2035 4.889 0.498 -12.525 1.00 0.00 H new ATOM 0 HH22 ARG A2035 5.957 1.821 -12.044 1.00 0.00 H new ATOM 132 N ILE A2036 1.481 -0.184 -4.279 1.00 0.00 N ATOM 133 CA ILE A2036 0.761 0.149 -3.068 1.00 0.00 C ATOM 134 C ILE A2036 -0.214 1.299 -3.322 1.00 0.00 C ATOM 135 O ILE A2036 0.193 2.370 -3.776 1.00 0.00 O ATOM 136 CB ILE A2036 1.742 0.535 -1.927 1.00 0.00 C ATOM 137 CG1 ILE A2036 2.650 -0.648 -1.575 1.00 0.00 C ATOM 138 CG2 ILE A2036 1.000 1.027 -0.687 1.00 0.00 C ATOM 139 CD1 ILE A2036 1.917 -1.891 -1.087 1.00 0.00 C ATOM 0 H ILE A2036 2.474 0.048 -4.256 1.00 0.00 H new ATOM 0 HA ILE A2036 0.199 -0.733 -2.761 1.00 0.00 H new ATOM 0 HB ILE A2036 2.360 1.357 -2.289 1.00 0.00 H new ATOM 0 HG12 ILE A2036 3.238 -0.911 -2.454 1.00 0.00 H new ATOM 0 HG13 ILE A2036 3.353 -0.332 -0.805 1.00 0.00 H new ATOM 0 HG21 ILE A2036 1.720 1.287 0.089 1.00 0.00 H new ATOM 0 HG22 ILE A2036 0.408 1.906 -0.942 1.00 0.00 H new ATOM 0 HG23 ILE A2036 0.341 0.240 -0.321 1.00 0.00 H new ATOM 0 HD11 ILE A2036 2.640 -2.675 -0.862 1.00 0.00 H new ATOM 0 HD12 ILE A2036 1.351 -1.650 -0.187 1.00 0.00 H new ATOM 0 HD13 ILE A2036 1.234 -2.239 -1.862 1.00 0.00 H new ATOM 151 N PRO A2037 -1.523 1.085 -3.075 1.00 0.00 N ATOM 152 CA PRO A2037 -2.513 2.133 -3.214 1.00 0.00 C ATOM 153 C PRO A2037 -2.294 3.187 -2.145 1.00 0.00 C ATOM 154 O PRO A2037 -2.375 2.901 -0.935 1.00 0.00 O ATOM 155 CB PRO A2037 -3.864 1.430 -3.001 1.00 0.00 C ATOM 156 CG PRO A2037 -3.569 -0.031 -2.995 1.00 0.00 C ATOM 157 CD PRO A2037 -2.122 -0.181 -2.630 1.00 0.00 C ATOM 0 HA PRO A2037 -2.461 2.633 -4.181 1.00 0.00 H new ATOM 0 HB2 PRO A2037 -4.321 1.740 -2.061 1.00 0.00 H new ATOM 0 HB3 PRO A2037 -4.566 1.683 -3.796 1.00 0.00 H new ATOM 0 HG2 PRO A2037 -4.204 -0.550 -2.277 1.00 0.00 H new ATOM 0 HG3 PRO A2037 -3.768 -0.469 -3.973 1.00 0.00 H new ATOM 0 HD2 PRO A2037 -1.992 -0.332 -1.558 1.00 0.00 H new ATOM 0 HD3 PRO A2037 -1.669 -1.037 -3.130 1.00 0.00 H new ATOM 165 N VAL A2038 -1.980 4.371 -2.571 1.00 0.00 N ATOM 166 CA VAL A2038 -1.740 5.445 -1.652 1.00 0.00 C ATOM 167 C VAL A2038 -2.811 6.477 -1.774 1.00 0.00 C ATOM 168 O VAL A2038 -3.250 6.803 -2.878 1.00 0.00 O ATOM 169 CB VAL A2038 -0.338 6.099 -1.813 1.00 0.00 C ATOM 170 CG1 VAL A2038 0.745 5.134 -1.410 1.00 0.00 C ATOM 171 CG2 VAL A2038 -0.108 6.587 -3.235 1.00 0.00 C ATOM 0 H VAL A2038 -1.883 4.621 -3.555 1.00 0.00 H new ATOM 0 HA VAL A2038 -1.760 5.007 -0.654 1.00 0.00 H new ATOM 0 HB VAL A2038 -0.302 6.966 -1.153 1.00 0.00 H new ATOM 0 HG11 VAL A2038 1.719 5.609 -1.529 1.00 0.00 H new ATOM 0 HG12 VAL A2038 0.607 4.847 -0.368 1.00 0.00 H new ATOM 0 HG13 VAL A2038 0.695 4.246 -2.041 1.00 0.00 H new ATOM 0 HG21 VAL A2038 0.882 7.038 -3.309 1.00 0.00 H new ATOM 0 HG22 VAL A2038 -0.176 5.745 -3.924 1.00 0.00 H new ATOM 0 HG23 VAL A2038 -0.865 7.328 -3.492 1.00 0.00 H new ATOM 181 N ILE A2039 -3.250 6.958 -0.669 1.00 0.00 N ATOM 182 CA ILE A2039 -4.294 7.930 -0.636 1.00 0.00 C ATOM 183 C ILE A2039 -3.809 9.194 0.040 1.00 0.00 C ATOM 184 O ILE A2039 -3.175 9.142 1.094 1.00 0.00 O ATOM 185 CB ILE A2039 -5.561 7.367 0.078 1.00 0.00 C ATOM 186 CG1 ILE A2039 -6.698 8.400 0.083 1.00 0.00 C ATOM 187 CG2 ILE A2039 -5.243 6.878 1.499 1.00 0.00 C ATOM 188 CD1 ILE A2039 -7.974 7.900 0.714 1.00 0.00 C ATOM 0 H ILE A2039 -2.896 6.690 0.249 1.00 0.00 H new ATOM 0 HA ILE A2039 -4.573 8.171 -1.662 1.00 0.00 H new ATOM 0 HB ILE A2039 -5.899 6.501 -0.492 1.00 0.00 H new ATOM 0 HG12 ILE A2039 -6.365 9.290 0.616 1.00 0.00 H new ATOM 0 HG13 ILE A2039 -6.906 8.702 -0.943 1.00 0.00 H new ATOM 0 HG21 ILE A2039 -6.151 6.493 1.963 1.00 0.00 H new ATOM 0 HG22 ILE A2039 -4.496 6.086 1.452 1.00 0.00 H new ATOM 0 HG23 ILE A2039 -4.856 7.707 2.091 1.00 0.00 H new ATOM 0 HD11 ILE A2039 -8.729 8.686 0.680 1.00 0.00 H new ATOM 0 HD12 ILE A2039 -8.333 7.028 0.167 1.00 0.00 H new ATOM 0 HD13 ILE A2039 -7.783 7.625 1.751 1.00 0.00 H new ATOM 200 N ASN A2040 -4.026 10.316 -0.601 1.00 0.00 N ATOM 201 CA ASN A2040 -3.706 11.596 -0.010 1.00 0.00 C ATOM 202 C ASN A2040 -4.680 11.826 1.107 1.00 0.00 C ATOM 203 O ASN A2040 -5.870 11.679 0.905 1.00 0.00 O ATOM 204 CB ASN A2040 -3.828 12.733 -1.017 1.00 0.00 C ATOM 205 CG ASN A2040 -3.348 14.035 -0.432 1.00 0.00 C ATOM 206 OD1 ASN A2040 -4.104 14.749 0.181 1.00 0.00 O ATOM 207 ND2 ASN A2040 -2.100 14.352 -0.633 1.00 0.00 N ATOM 0 H ASN A2040 -4.425 10.371 -1.538 1.00 0.00 H new ATOM 0 HA ASN A2040 -2.675 11.581 0.342 1.00 0.00 H new ATOM 0 HB2 ASN A2040 -3.247 12.496 -1.908 1.00 0.00 H new ATOM 0 HB3 ASN A2040 -4.867 12.834 -1.331 1.00 0.00 H new ATOM 0 HD21 ASN A2040 -1.731 15.230 -0.267 1.00 0.00 H new ATOM 0 HD22 ASN A2040 -1.492 13.722 -1.156 1.00 0.00 H new ATOM 214 N LYS A2041 -4.205 12.163 2.267 1.00 0.00 N ATOM 215 CA LYS A2041 -5.095 12.295 3.400 1.00 0.00 C ATOM 216 C LYS A2041 -5.963 13.551 3.333 1.00 0.00 C ATOM 217 O LYS A2041 -7.124 13.513 3.735 1.00 0.00 O ATOM 218 CB LYS A2041 -4.340 12.194 4.738 1.00 0.00 C ATOM 219 CG LYS A2041 -3.564 10.882 4.924 1.00 0.00 C ATOM 220 CD LYS A2041 -4.463 9.631 4.852 1.00 0.00 C ATOM 221 CE LYS A2041 -5.458 9.531 6.012 1.00 0.00 C ATOM 222 NZ LYS A2041 -4.792 9.358 7.327 1.00 0.00 N ATOM 0 H LYS A2041 -3.222 12.351 2.462 1.00 0.00 H new ATOM 0 HA LYS A2041 -5.779 11.448 3.346 1.00 0.00 H new ATOM 0 HB2 LYS A2041 -3.644 13.029 4.814 1.00 0.00 H new ATOM 0 HB3 LYS A2041 -5.054 12.300 5.555 1.00 0.00 H new ATOM 0 HG2 LYS A2041 -2.792 10.812 4.158 1.00 0.00 H new ATOM 0 HG3 LYS A2041 -3.055 10.901 5.888 1.00 0.00 H new ATOM 0 HD2 LYS A2041 -5.013 9.641 3.911 1.00 0.00 H new ATOM 0 HD3 LYS A2041 -3.834 8.741 4.844 1.00 0.00 H new ATOM 0 HE2 LYS A2041 -6.072 10.431 6.036 1.00 0.00 H new ATOM 0 HE3 LYS A2041 -6.130 8.691 5.837 1.00 0.00 H new ATOM 0 HZ1 LYS A2041 -5.511 9.211 8.064 1.00 0.00 H new ATOM 0 HZ2 LYS A2041 -4.160 8.533 7.290 1.00 0.00 H new ATOM 0 HZ3 LYS A2041 -4.237 10.209 7.550 1.00 0.00 H new ATOM 236 N VAL A2042 -5.434 14.644 2.813 1.00 0.00 N ATOM 237 CA VAL A2042 -6.208 15.871 2.776 1.00 0.00 C ATOM 238 C VAL A2042 -7.187 15.880 1.621 1.00 0.00 C ATOM 239 O VAL A2042 -8.373 16.146 1.796 1.00 0.00 O ATOM 240 CB VAL A2042 -5.316 17.153 2.790 1.00 0.00 C ATOM 241 CG1 VAL A2042 -4.585 17.438 1.497 1.00 0.00 C ATOM 242 CG2 VAL A2042 -6.060 18.358 3.304 1.00 0.00 C ATOM 0 H VAL A2042 -4.495 14.708 2.420 1.00 0.00 H new ATOM 0 HA VAL A2042 -6.788 15.895 3.699 1.00 0.00 H new ATOM 0 HB VAL A2042 -4.523 16.925 3.502 1.00 0.00 H new ATOM 0 HG11 VAL A2042 -3.993 18.347 1.606 1.00 0.00 H new ATOM 0 HG12 VAL A2042 -3.926 16.603 1.260 1.00 0.00 H new ATOM 0 HG13 VAL A2042 -5.308 17.570 0.692 1.00 0.00 H new ATOM 0 HG21 VAL A2042 -5.399 19.225 3.295 1.00 0.00 H new ATOM 0 HG22 VAL A2042 -6.922 18.553 2.666 1.00 0.00 H new ATOM 0 HG23 VAL A2042 -6.398 18.170 4.323 1.00 0.00 H new ATOM 252 N ASP A2043 -6.701 15.552 0.466 1.00 0.00 N ATOM 253 CA ASP A2043 -7.547 15.536 -0.730 1.00 0.00 C ATOM 254 C ASP A2043 -8.383 14.285 -0.775 1.00 0.00 C ATOM 255 O ASP A2043 -9.599 14.342 -0.859 1.00 0.00 O ATOM 256 CB ASP A2043 -6.734 15.629 -2.021 1.00 0.00 C ATOM 257 CG ASP A2043 -7.628 15.654 -3.257 1.00 0.00 C ATOM 258 OD1 ASP A2043 -8.034 14.576 -3.755 1.00 0.00 O ATOM 259 OD2 ASP A2043 -7.930 16.750 -3.754 1.00 0.00 O ATOM 0 H ASP A2043 -5.729 15.289 0.305 1.00 0.00 H new ATOM 0 HA ASP A2043 -8.188 16.415 -0.663 1.00 0.00 H new ATOM 0 HB2 ASP A2043 -6.120 16.529 -1.999 1.00 0.00 H new ATOM 0 HB3 ASP A2043 -6.053 14.780 -2.083 1.00 0.00 H new ATOM 264 N GLY A2044 -7.735 13.170 -0.676 1.00 0.00 N ATOM 265 CA GLY A2044 -8.422 11.916 -0.805 1.00 0.00 C ATOM 266 C GLY A2044 -8.077 11.225 -2.104 1.00 0.00 C ATOM 267 O GLY A2044 -8.704 10.230 -2.464 1.00 0.00 O ATOM 0 H GLY A2044 -6.732 13.096 -0.506 1.00 0.00 H new ATOM 0 HA2 GLY A2044 -8.161 11.269 0.033 1.00 0.00 H new ATOM 0 HA3 GLY A2044 -9.498 12.083 -0.755 1.00 0.00 H new ATOM 271 N THR A2045 -7.092 11.770 -2.819 1.00 0.00 N ATOM 272 CA THR A2045 -6.621 11.191 -4.062 1.00 0.00 C ATOM 273 C THR A2045 -6.027 9.794 -3.802 1.00 0.00 C ATOM 274 O THR A2045 -5.006 9.674 -3.120 1.00 0.00 O ATOM 275 CB THR A2045 -5.514 12.078 -4.691 1.00 0.00 C ATOM 276 OG1 THR A2045 -5.935 13.451 -4.753 1.00 0.00 O ATOM 277 CG2 THR A2045 -5.173 11.603 -6.099 1.00 0.00 C ATOM 0 H THR A2045 -6.604 12.623 -2.547 1.00 0.00 H new ATOM 0 HA THR A2045 -7.470 11.121 -4.742 1.00 0.00 H new ATOM 0 HB THR A2045 -4.631 11.997 -4.057 1.00 0.00 H new ATOM 0 HG1 THR A2045 -6.896 13.507 -4.568 1.00 0.00 H new ATOM 0 HG21 THR A2045 -4.395 12.240 -6.519 1.00 0.00 H new ATOM 0 HG22 THR A2045 -4.817 10.573 -6.059 1.00 0.00 H new ATOM 0 HG23 THR A2045 -6.063 11.655 -6.726 1.00 0.00 H new ATOM 285 N LEU A2046 -6.684 8.764 -4.295 1.00 0.00 N ATOM 286 CA LEU A2046 -6.182 7.412 -4.163 1.00 0.00 C ATOM 287 C LEU A2046 -5.519 7.000 -5.459 1.00 0.00 C ATOM 288 O LEU A2046 -6.179 6.900 -6.498 1.00 0.00 O ATOM 289 CB LEU A2046 -7.299 6.426 -3.829 1.00 0.00 C ATOM 290 CG LEU A2046 -6.861 4.957 -3.704 1.00 0.00 C ATOM 291 CD1 LEU A2046 -6.017 4.719 -2.466 1.00 0.00 C ATOM 292 CD2 LEU A2046 -8.049 4.032 -3.733 1.00 0.00 C ATOM 0 H LEU A2046 -7.571 8.838 -4.793 1.00 0.00 H new ATOM 0 HA LEU A2046 -5.463 7.395 -3.344 1.00 0.00 H new ATOM 0 HB2 LEU A2046 -7.763 6.731 -2.891 1.00 0.00 H new ATOM 0 HB3 LEU A2046 -8.066 6.495 -4.601 1.00 0.00 H new ATOM 0 HG LEU A2046 -6.236 4.735 -4.569 1.00 0.00 H new ATOM 0 HD11 LEU A2046 -5.730 3.669 -2.418 1.00 0.00 H new ATOM 0 HD12 LEU A2046 -5.121 5.338 -2.512 1.00 0.00 H new ATOM 0 HD13 LEU A2046 -6.593 4.979 -1.578 1.00 0.00 H new ATOM 0 HD21 LEU A2046 -7.709 3.000 -3.643 1.00 0.00 H new ATOM 0 HD22 LEU A2046 -8.715 4.269 -2.903 1.00 0.00 H new ATOM 0 HD23 LEU A2046 -8.584 4.157 -4.674 1.00 0.00 H new ATOM 304 N LEU A2047 -4.249 6.768 -5.405 1.00 0.00 N ATOM 305 CA LEU A2047 -3.483 6.399 -6.572 1.00 0.00 C ATOM 306 C LEU A2047 -3.440 4.898 -6.687 1.00 0.00 C ATOM 307 O LEU A2047 -3.105 4.201 -5.716 1.00 0.00 O ATOM 308 CB LEU A2047 -2.058 6.965 -6.506 1.00 0.00 C ATOM 309 CG LEU A2047 -1.923 8.492 -6.426 1.00 0.00 C ATOM 310 CD1 LEU A2047 -0.457 8.896 -6.372 1.00 0.00 C ATOM 311 CD2 LEU A2047 -2.618 9.167 -7.604 1.00 0.00 C ATOM 0 H LEU A2047 -3.700 6.827 -4.547 1.00 0.00 H new ATOM 0 HA LEU A2047 -3.967 6.822 -7.452 1.00 0.00 H new ATOM 0 HB2 LEU A2047 -1.561 6.534 -5.637 1.00 0.00 H new ATOM 0 HB3 LEU A2047 -1.515 6.622 -7.386 1.00 0.00 H new ATOM 0 HG LEU A2047 -2.411 8.825 -5.510 1.00 0.00 H new ATOM 0 HD11 LEU A2047 -0.381 9.982 -6.316 1.00 0.00 H new ATOM 0 HD12 LEU A2047 0.010 8.453 -5.492 1.00 0.00 H new ATOM 0 HD13 LEU A2047 0.051 8.543 -7.269 1.00 0.00 H new ATOM 0 HD21 LEU A2047 -2.506 10.248 -7.521 1.00 0.00 H new ATOM 0 HD22 LEU A2047 -2.168 8.826 -8.536 1.00 0.00 H new ATOM 0 HD23 LEU A2047 -3.677 8.910 -7.597 1.00 0.00 H new ATOM 323 N VAL A2048 -3.798 4.400 -7.840 1.00 0.00 N ATOM 324 CA VAL A2048 -3.815 2.980 -8.088 1.00 0.00 C ATOM 325 C VAL A2048 -3.065 2.680 -9.369 1.00 0.00 C ATOM 326 O VAL A2048 -2.911 3.566 -10.228 1.00 0.00 O ATOM 327 CB VAL A2048 -5.265 2.402 -8.183 1.00 0.00 C ATOM 328 CG1 VAL A2048 -6.011 2.557 -6.863 1.00 0.00 C ATOM 329 CG2 VAL A2048 -6.045 3.058 -9.321 1.00 0.00 C ATOM 0 H VAL A2048 -4.087 4.967 -8.637 1.00 0.00 H new ATOM 0 HA VAL A2048 -3.330 2.498 -7.239 1.00 0.00 H new ATOM 0 HB VAL A2048 -5.179 1.337 -8.398 1.00 0.00 H new ATOM 0 HG11 VAL A2048 -7.015 2.146 -6.962 1.00 0.00 H new ATOM 0 HG12 VAL A2048 -5.476 2.023 -6.078 1.00 0.00 H new ATOM 0 HG13 VAL A2048 -6.076 3.614 -6.604 1.00 0.00 H new ATOM 0 HG21 VAL A2048 -7.049 2.637 -9.364 1.00 0.00 H new ATOM 0 HG22 VAL A2048 -6.109 4.132 -9.147 1.00 0.00 H new ATOM 0 HG23 VAL A2048 -5.534 2.874 -10.266 1.00 0.00 H new ATOM 339 N GLY A2049 -2.580 1.471 -9.486 1.00 0.00 N ATOM 340 CA GLY A2049 -1.891 1.066 -10.680 1.00 0.00 C ATOM 341 C GLY A2049 -0.509 1.657 -10.773 1.00 0.00 C ATOM 342 O GLY A2049 0.112 1.948 -9.753 1.00 0.00 O ATOM 0 H GLY A2049 -2.650 0.750 -8.767 1.00 0.00 H new ATOM 0 HA2 GLY A2049 -1.821 -0.021 -10.705 1.00 0.00 H new ATOM 0 HA3 GLY A2049 -2.472 1.368 -11.552 1.00 0.00 H new ATOM 346 N GLU A2050 -0.058 1.915 -11.987 1.00 0.00 N ATOM 347 CA GLU A2050 1.300 2.427 -12.241 1.00 0.00 C ATOM 348 C GLU A2050 1.438 3.884 -11.802 1.00 0.00 C ATOM 349 O GLU A2050 2.534 4.454 -11.796 1.00 0.00 O ATOM 350 CB GLU A2050 1.685 2.281 -13.719 1.00 0.00 C ATOM 351 CG GLU A2050 1.707 0.850 -14.254 1.00 0.00 C ATOM 352 CD GLU A2050 2.748 -0.027 -13.599 1.00 0.00 C ATOM 353 OE1 GLU A2050 3.933 0.072 -13.952 1.00 0.00 O ATOM 354 OE2 GLU A2050 2.402 -0.831 -12.714 1.00 0.00 O ATOM 0 H GLU A2050 -0.613 1.780 -12.832 1.00 0.00 H new ATOM 0 HA GLU A2050 1.986 1.824 -11.646 1.00 0.00 H new ATOM 0 HB2 GLU A2050 0.985 2.864 -14.318 1.00 0.00 H new ATOM 0 HB3 GLU A2050 2.672 2.720 -13.865 1.00 0.00 H new ATOM 0 HG2 GLU A2050 0.724 0.402 -14.109 1.00 0.00 H new ATOM 0 HG3 GLU A2050 1.890 0.876 -15.328 1.00 0.00 H new ATOM 361 N ASP A2051 0.329 4.463 -11.445 1.00 0.00 N ATOM 362 CA ASP A2051 0.268 5.822 -10.946 1.00 0.00 C ATOM 363 C ASP A2051 0.653 5.850 -9.487 1.00 0.00 C ATOM 364 O ASP A2051 1.000 6.892 -8.939 1.00 0.00 O ATOM 365 CB ASP A2051 -1.138 6.364 -11.094 1.00 0.00 C ATOM 366 CG ASP A2051 -1.549 6.614 -12.520 1.00 0.00 C ATOM 367 OD1 ASP A2051 -1.976 5.649 -13.206 1.00 0.00 O ATOM 368 OD2 ASP A2051 -1.493 7.777 -12.977 1.00 0.00 O ATOM 0 H ASP A2051 -0.580 4.002 -11.490 1.00 0.00 H new ATOM 0 HA ASP A2051 0.960 6.437 -11.521 1.00 0.00 H new ATOM 0 HB2 ASP A2051 -1.837 5.660 -10.643 1.00 0.00 H new ATOM 0 HB3 ASP A2051 -1.218 7.296 -10.534 1.00 0.00 H new ATOM 373 N ALA A2052 0.597 4.700 -8.863 1.00 0.00 N ATOM 374 CA ALA A2052 0.941 4.564 -7.480 1.00 0.00 C ATOM 375 C ALA A2052 2.391 4.107 -7.370 1.00 0.00 C ATOM 376 O ALA A2052 2.877 3.389 -8.252 1.00 0.00 O ATOM 377 CB ALA A2052 0.014 3.562 -6.815 1.00 0.00 C ATOM 0 H ALA A2052 0.309 3.829 -9.308 1.00 0.00 H new ATOM 0 HA ALA A2052 0.830 5.523 -6.974 1.00 0.00 H new ATOM 0 HB1 ALA A2052 0.280 3.463 -5.763 1.00 0.00 H new ATOM 0 HB2 ALA A2052 -1.016 3.909 -6.897 1.00 0.00 H new ATOM 0 HB3 ALA A2052 0.111 2.594 -7.307 1.00 0.00 H new ATOM 383 N PRO A2053 3.121 4.533 -6.333 1.00 0.00 N ATOM 384 CA PRO A2053 4.498 4.108 -6.137 1.00 0.00 C ATOM 385 C PRO A2053 4.584 2.609 -5.864 1.00 0.00 C ATOM 386 O PRO A2053 3.702 2.021 -5.205 1.00 0.00 O ATOM 387 CB PRO A2053 4.963 4.901 -4.902 1.00 0.00 C ATOM 388 CG PRO A2053 3.975 6.004 -4.761 1.00 0.00 C ATOM 389 CD PRO A2053 2.682 5.460 -5.283 1.00 0.00 C ATOM 0 HA PRO A2053 5.111 4.290 -7.019 1.00 0.00 H new ATOM 0 HB2 PRO A2053 4.982 4.271 -4.012 1.00 0.00 H new ATOM 0 HB3 PRO A2053 5.972 5.290 -5.039 1.00 0.00 H new ATOM 0 HG2 PRO A2053 3.878 6.312 -3.720 1.00 0.00 H new ATOM 0 HG3 PRO A2053 4.286 6.883 -5.326 1.00 0.00 H new ATOM 0 HD2 PRO A2053 2.114 4.950 -4.505 1.00 0.00 H new ATOM 0 HD3 PRO A2053 2.042 6.248 -5.680 1.00 0.00 H new ATOM 397 N ARG A2054 5.614 1.987 -6.378 1.00 0.00 N ATOM 398 CA ARG A2054 5.838 0.600 -6.160 1.00 0.00 C ATOM 399 C ARG A2054 6.274 0.447 -4.711 1.00 0.00 C ATOM 400 O ARG A2054 6.936 1.327 -4.188 1.00 0.00 O ATOM 401 CB ARG A2054 6.926 0.129 -7.120 1.00 0.00 C ATOM 402 CG ARG A2054 7.273 -1.327 -7.029 1.00 0.00 C ATOM 403 CD ARG A2054 8.383 -1.687 -8.006 1.00 0.00 C ATOM 404 NE ARG A2054 7.993 -1.461 -9.404 1.00 0.00 N ATOM 405 CZ ARG A2054 8.846 -1.354 -10.436 1.00 0.00 C ATOM 406 NH1 ARG A2054 10.165 -1.388 -10.223 1.00 0.00 N ATOM 407 NH2 ARG A2054 8.379 -1.202 -11.676 1.00 0.00 N ATOM 0 H ARG A2054 6.318 2.440 -6.961 1.00 0.00 H new ATOM 0 HA ARG A2054 4.946 0.000 -6.340 1.00 0.00 H new ATOM 0 HB2 ARG A2054 6.608 0.347 -8.139 1.00 0.00 H new ATOM 0 HB3 ARG A2054 7.828 0.713 -6.936 1.00 0.00 H new ATOM 0 HG2 ARG A2054 7.587 -1.567 -6.013 1.00 0.00 H new ATOM 0 HG3 ARG A2054 6.389 -1.929 -7.240 1.00 0.00 H new ATOM 0 HD2 ARG A2054 9.270 -1.095 -7.779 1.00 0.00 H new ATOM 0 HD3 ARG A2054 8.656 -2.734 -7.872 1.00 0.00 H new ATOM 0 HE ARG A2054 6.997 -1.379 -9.607 1.00 0.00 H new ATOM 0 HH11 ARG A2054 10.526 -1.495 -9.275 1.00 0.00 H new ATOM 0 HH12 ARG A2054 10.811 -1.307 -11.008 1.00 0.00 H new ATOM 0 HH21 ARG A2054 7.373 -1.167 -11.841 1.00 0.00 H new ATOM 0 HH22 ARG A2054 9.028 -1.121 -12.459 1.00 0.00 H new ATOM 421 N ARG A2055 5.886 -0.634 -4.070 1.00 0.00 N ATOM 422 CA ARG A2055 6.190 -0.894 -2.646 1.00 0.00 C ATOM 423 C ARG A2055 7.683 -0.690 -2.285 1.00 0.00 C ATOM 424 O ARG A2055 8.005 -0.212 -1.186 1.00 0.00 O ATOM 425 CB ARG A2055 5.705 -2.295 -2.277 1.00 0.00 C ATOM 426 CG ARG A2055 6.120 -2.803 -0.907 1.00 0.00 C ATOM 427 CD ARG A2055 5.671 -1.932 0.260 1.00 0.00 C ATOM 428 NE ARG A2055 6.079 -2.538 1.527 1.00 0.00 N ATOM 429 CZ ARG A2055 7.250 -2.321 2.159 1.00 0.00 C ATOM 430 NH1 ARG A2055 8.176 -1.521 1.631 1.00 0.00 N ATOM 431 NH2 ARG A2055 7.503 -2.942 3.293 1.00 0.00 N ATOM 0 H ARG A2055 5.344 -1.376 -4.512 1.00 0.00 H new ATOM 0 HA ARG A2055 5.654 -0.153 -2.053 1.00 0.00 H new ATOM 0 HB2 ARG A2055 4.617 -2.308 -2.333 1.00 0.00 H new ATOM 0 HB3 ARG A2055 6.071 -2.995 -3.028 1.00 0.00 H new ATOM 0 HG2 ARG A2055 5.717 -3.806 -0.770 1.00 0.00 H new ATOM 0 HG3 ARG A2055 7.206 -2.890 -0.881 1.00 0.00 H new ATOM 0 HD2 ARG A2055 6.105 -0.936 0.168 1.00 0.00 H new ATOM 0 HD3 ARG A2055 4.588 -1.811 0.238 1.00 0.00 H new ATOM 0 HE ARG A2055 5.422 -3.180 1.970 1.00 0.00 H new ATOM 0 HH11 ARG A2055 8.004 -1.063 0.736 1.00 0.00 H new ATOM 0 HH12 ARG A2055 9.057 -1.367 2.122 1.00 0.00 H new ATOM 0 HH21 ARG A2055 6.815 -3.583 3.688 1.00 0.00 H new ATOM 0 HH22 ARG A2055 8.387 -2.782 3.776 1.00 0.00 H new ATOM 445 N ALA A2056 8.564 -1.042 -3.205 1.00 0.00 N ATOM 446 CA ALA A2056 9.999 -0.847 -3.024 1.00 0.00 C ATOM 447 C ALA A2056 10.340 0.644 -2.890 1.00 0.00 C ATOM 448 O ALA A2056 11.125 1.034 -2.032 1.00 0.00 O ATOM 449 CB ALA A2056 10.748 -1.456 -4.195 1.00 0.00 C ATOM 0 H ALA A2056 8.311 -1.469 -4.096 1.00 0.00 H new ATOM 0 HA ALA A2056 10.304 -1.344 -2.103 1.00 0.00 H new ATOM 0 HB1 ALA A2056 11.819 -1.309 -4.058 1.00 0.00 H new ATOM 0 HB2 ALA A2056 10.532 -2.523 -4.250 1.00 0.00 H new ATOM 0 HB3 ALA A2056 10.431 -0.974 -5.120 1.00 0.00 H new ATOM 455 N GLU A2057 9.680 1.468 -3.697 1.00 0.00 N ATOM 456 CA GLU A2057 9.922 2.910 -3.723 1.00 0.00 C ATOM 457 C GLU A2057 9.191 3.555 -2.571 1.00 0.00 C ATOM 458 O GLU A2057 9.756 4.339 -1.838 1.00 0.00 O ATOM 459 CB GLU A2057 9.329 3.519 -4.985 1.00 0.00 C ATOM 460 CG GLU A2057 9.734 2.873 -6.275 1.00 0.00 C ATOM 461 CD GLU A2057 9.005 3.499 -7.426 1.00 0.00 C ATOM 462 OE1 GLU A2057 7.810 3.173 -7.645 1.00 0.00 O ATOM 463 OE2 GLU A2057 9.587 4.340 -8.128 1.00 0.00 O ATOM 0 H GLU A2057 8.962 1.157 -4.352 1.00 0.00 H new ATOM 0 HA GLU A2057 10.998 3.074 -3.673 1.00 0.00 H new ATOM 0 HB2 GLU A2057 8.242 3.482 -4.908 1.00 0.00 H new ATOM 0 HB3 GLU A2057 9.610 4.572 -5.024 1.00 0.00 H new ATOM 0 HG2 GLU A2057 10.810 2.976 -6.418 1.00 0.00 H new ATOM 0 HG3 GLU A2057 9.518 1.805 -6.237 1.00 0.00 H new ATOM 470 N LEU A2058 7.935 3.141 -2.413 1.00 0.00 N ATOM 471 CA LEU A2058 6.954 3.669 -1.448 1.00 0.00 C ATOM 472 C LEU A2058 7.548 3.781 -0.050 1.00 0.00 C ATOM 473 O LEU A2058 7.323 4.762 0.658 1.00 0.00 O ATOM 474 CB LEU A2058 5.703 2.724 -1.488 1.00 0.00 C ATOM 475 CG LEU A2058 4.468 3.035 -0.609 1.00 0.00 C ATOM 476 CD1 LEU A2058 4.669 2.632 0.842 1.00 0.00 C ATOM 477 CD2 LEU A2058 4.104 4.500 -0.705 1.00 0.00 C ATOM 0 H LEU A2058 7.547 2.388 -2.982 1.00 0.00 H new ATOM 0 HA LEU A2058 6.659 4.683 -1.720 1.00 0.00 H new ATOM 0 HB2 LEU A2058 5.362 2.682 -2.522 1.00 0.00 H new ATOM 0 HB3 LEU A2058 6.045 1.723 -1.224 1.00 0.00 H new ATOM 0 HG LEU A2058 3.644 2.435 -0.995 1.00 0.00 H new ATOM 0 HD11 LEU A2058 3.773 2.872 1.414 1.00 0.00 H new ATOM 0 HD12 LEU A2058 4.859 1.560 0.899 1.00 0.00 H new ATOM 0 HD13 LEU A2058 5.519 3.174 1.256 1.00 0.00 H new ATOM 0 HD21 LEU A2058 3.233 4.700 -0.080 1.00 0.00 H new ATOM 0 HD22 LEU A2058 4.943 5.106 -0.363 1.00 0.00 H new ATOM 0 HD23 LEU A2058 3.873 4.750 -1.740 1.00 0.00 H new ATOM 489 N GLU A2059 8.329 2.803 0.291 1.00 0.00 N ATOM 490 CA GLU A2059 8.982 2.707 1.572 1.00 0.00 C ATOM 491 C GLU A2059 9.902 3.919 1.819 1.00 0.00 C ATOM 492 O GLU A2059 9.795 4.606 2.833 1.00 0.00 O ATOM 493 CB GLU A2059 9.761 1.416 1.558 1.00 0.00 C ATOM 494 CG GLU A2059 10.491 1.068 2.816 1.00 0.00 C ATOM 495 CD GLU A2059 11.151 -0.261 2.670 1.00 0.00 C ATOM 496 OE1 GLU A2059 12.282 -0.311 2.150 1.00 0.00 O ATOM 497 OE2 GLU A2059 10.541 -1.284 3.017 1.00 0.00 O ATOM 0 H GLU A2059 8.540 2.022 -0.330 1.00 0.00 H new ATOM 0 HA GLU A2059 8.255 2.711 2.384 1.00 0.00 H new ATOM 0 HB2 GLU A2059 9.072 0.604 1.326 1.00 0.00 H new ATOM 0 HB3 GLU A2059 10.485 1.462 0.744 1.00 0.00 H new ATOM 0 HG2 GLU A2059 11.237 1.832 3.037 1.00 0.00 H new ATOM 0 HG3 GLU A2059 9.797 1.048 3.656 1.00 0.00 H new ATOM 504 N MET A2060 10.778 4.173 0.872 1.00 0.00 N ATOM 505 CA MET A2060 11.725 5.287 0.946 1.00 0.00 C ATOM 506 C MET A2060 10.994 6.608 0.668 1.00 0.00 C ATOM 507 O MET A2060 11.323 7.646 1.249 1.00 0.00 O ATOM 508 CB MET A2060 12.882 5.041 -0.062 1.00 0.00 C ATOM 509 CG MET A2060 14.080 6.006 0.008 1.00 0.00 C ATOM 510 SD MET A2060 13.769 7.665 -0.642 1.00 0.00 S ATOM 511 CE MET A2060 15.361 8.433 -0.346 1.00 0.00 C ATOM 0 H MET A2060 10.862 3.616 0.022 1.00 0.00 H new ATOM 0 HA MET A2060 12.155 5.354 1.945 1.00 0.00 H new ATOM 0 HB2 MET A2060 13.253 4.027 0.088 1.00 0.00 H new ATOM 0 HB3 MET A2060 12.469 5.084 -1.070 1.00 0.00 H new ATOM 0 HG2 MET A2060 14.396 6.093 1.048 1.00 0.00 H new ATOM 0 HG3 MET A2060 14.912 5.567 -0.542 1.00 0.00 H new ATOM 0 HE1 MET A2060 15.337 9.466 -0.693 1.00 0.00 H new ATOM 0 HE2 MET A2060 15.582 8.413 0.721 1.00 0.00 H new ATOM 0 HE3 MET A2060 16.134 7.887 -0.886 1.00 0.00 H new ATOM 521 N TRP A2061 9.988 6.519 -0.179 1.00 0.00 N ATOM 522 CA TRP A2061 9.172 7.644 -0.634 1.00 0.00 C ATOM 523 C TRP A2061 8.523 8.348 0.552 1.00 0.00 C ATOM 524 O TRP A2061 8.783 9.532 0.787 1.00 0.00 O ATOM 525 CB TRP A2061 8.120 7.091 -1.607 1.00 0.00 C ATOM 526 CG TRP A2061 7.275 8.084 -2.348 1.00 0.00 C ATOM 527 CD1 TRP A2061 7.651 8.851 -3.411 1.00 0.00 C ATOM 528 CD2 TRP A2061 5.891 8.362 -2.124 1.00 0.00 C ATOM 529 NE1 TRP A2061 6.583 9.589 -3.855 1.00 0.00 N ATOM 530 CE2 TRP A2061 5.495 9.314 -3.076 1.00 0.00 C ATOM 531 CE3 TRP A2061 4.953 7.907 -1.201 1.00 0.00 C ATOM 532 CZ2 TRP A2061 4.195 9.806 -3.143 1.00 0.00 C ATOM 533 CZ3 TRP A2061 3.667 8.397 -1.267 1.00 0.00 C ATOM 534 CH2 TRP A2061 3.301 9.338 -2.230 1.00 0.00 C ATOM 0 H TRP A2061 9.700 5.631 -0.589 1.00 0.00 H new ATOM 0 HA TRP A2061 9.787 8.387 -1.141 1.00 0.00 H new ATOM 0 HB2 TRP A2061 8.634 6.471 -2.342 1.00 0.00 H new ATOM 0 HB3 TRP A2061 7.455 6.435 -1.046 1.00 0.00 H new ATOM 0 HD1 TRP A2061 8.642 8.874 -3.840 1.00 0.00 H new ATOM 0 HE1 TRP A2061 6.599 10.239 -4.641 1.00 0.00 H new ATOM 0 HE3 TRP A2061 5.228 7.184 -0.448 1.00 0.00 H new ATOM 0 HZ2 TRP A2061 3.907 10.531 -3.890 1.00 0.00 H new ATOM 0 HZ3 TRP A2061 2.929 8.046 -0.561 1.00 0.00 H new ATOM 0 HH2 TRP A2061 2.285 9.703 -2.251 1.00 0.00 H new ATOM 545 N LEU A2062 7.770 7.580 1.349 1.00 0.00 N ATOM 546 CA LEU A2062 7.053 8.100 2.528 1.00 0.00 C ATOM 547 C LEU A2062 7.979 8.836 3.494 1.00 0.00 C ATOM 548 O LEU A2062 7.571 9.795 4.150 1.00 0.00 O ATOM 549 CB LEU A2062 6.325 6.980 3.280 1.00 0.00 C ATOM 550 CG LEU A2062 5.138 6.309 2.578 1.00 0.00 C ATOM 551 CD1 LEU A2062 4.581 5.205 3.454 1.00 0.00 C ATOM 552 CD2 LEU A2062 4.041 7.321 2.258 1.00 0.00 C ATOM 0 H LEU A2062 7.638 6.580 1.198 1.00 0.00 H new ATOM 0 HA LEU A2062 6.322 8.812 2.145 1.00 0.00 H new ATOM 0 HB2 LEU A2062 7.055 6.207 3.519 1.00 0.00 H new ATOM 0 HB3 LEU A2062 5.969 7.387 4.227 1.00 0.00 H new ATOM 0 HG LEU A2062 5.493 5.886 1.638 1.00 0.00 H new ATOM 0 HD11 LEU A2062 3.738 4.732 2.951 1.00 0.00 H new ATOM 0 HD12 LEU A2062 5.356 4.462 3.640 1.00 0.00 H new ATOM 0 HD13 LEU A2062 4.247 5.626 4.402 1.00 0.00 H new ATOM 0 HD21 LEU A2062 3.213 6.815 1.761 1.00 0.00 H new ATOM 0 HD22 LEU A2062 3.685 7.777 3.182 1.00 0.00 H new ATOM 0 HD23 LEU A2062 4.440 8.095 1.602 1.00 0.00 H new ATOM 564 N GLN A2063 9.211 8.377 3.572 1.00 0.00 N ATOM 565 CA GLN A2063 10.213 8.911 4.461 1.00 0.00 C ATOM 566 C GLN A2063 10.470 10.403 4.218 1.00 0.00 C ATOM 567 O GLN A2063 10.511 11.200 5.167 1.00 0.00 O ATOM 568 CB GLN A2063 11.489 8.093 4.317 1.00 0.00 C ATOM 569 CG GLN A2063 12.631 8.533 5.194 1.00 0.00 C ATOM 570 CD GLN A2063 13.904 7.726 4.960 1.00 0.00 C ATOM 571 OE1 GLN A2063 14.104 7.259 3.748 1.00 0.00 O flip ATOM 572 NE2 GLN A2063 14.708 7.529 5.869 1.00 0.00 N flip ATOM 0 H GLN A2063 9.549 7.601 3.002 1.00 0.00 H new ATOM 0 HA GLN A2063 9.847 8.834 5.485 1.00 0.00 H new ATOM 0 HB2 GLN A2063 11.261 7.051 4.539 1.00 0.00 H new ATOM 0 HB3 GLN A2063 11.813 8.134 3.277 1.00 0.00 H new ATOM 0 HG2 GLN A2063 12.837 9.588 5.012 1.00 0.00 H new ATOM 0 HG3 GLN A2063 12.336 8.442 6.239 1.00 0.00 H new ATOM 0 HE21 GLN A2063 14.527 7.904 6.800 1.00 0.00 H new ATOM 0 HE22 GLN A2063 15.556 6.991 5.692 1.00 0.00 H new ATOM 581 N GLY A2064 10.591 10.777 2.977 1.00 0.00 N ATOM 582 CA GLY A2064 10.877 12.159 2.672 1.00 0.00 C ATOM 583 C GLY A2064 9.647 12.915 2.250 1.00 0.00 C ATOM 584 O GLY A2064 9.614 14.154 2.295 1.00 0.00 O ATOM 0 H GLY A2064 10.499 10.161 2.169 1.00 0.00 H new ATOM 0 HA2 GLY A2064 11.314 12.639 3.547 1.00 0.00 H new ATOM 0 HA3 GLY A2064 11.621 12.207 1.877 1.00 0.00 H new ATOM 588 N HIS A2065 8.632 12.180 1.915 1.00 0.00 N ATOM 589 CA HIS A2065 7.408 12.721 1.349 1.00 0.00 C ATOM 590 C HIS A2065 6.299 11.749 1.573 1.00 0.00 C ATOM 591 O HIS A2065 6.145 10.788 0.835 1.00 0.00 O ATOM 592 CB HIS A2065 7.608 13.021 -0.170 1.00 0.00 C ATOM 593 CG HIS A2065 6.381 13.488 -0.943 1.00 0.00 C ATOM 594 ND1 HIS A2065 6.115 14.800 -1.249 1.00 0.00 N ATOM 595 CD2 HIS A2065 5.387 12.769 -1.532 1.00 0.00 C ATOM 596 CE1 HIS A2065 5.007 14.839 -1.992 1.00 0.00 C ATOM 597 NE2 HIS A2065 4.522 13.630 -2.194 1.00 0.00 N ATOM 0 H HIS A2065 8.618 11.166 2.024 1.00 0.00 H new ATOM 0 HA HIS A2065 7.152 13.661 1.838 1.00 0.00 H new ATOM 0 HB2 HIS A2065 8.382 13.783 -0.267 1.00 0.00 H new ATOM 0 HB3 HIS A2065 7.988 12.118 -0.648 1.00 0.00 H new ATOM 0 HD2 HIS A2065 5.286 11.694 -1.491 1.00 0.00 H new ATOM 0 HE1 HIS A2065 4.564 15.745 -2.378 1.00 0.00 H new ATOM 0 HE2 HIS A2065 3.688 13.380 -2.725 1.00 0.00 H new ATOM 605 N PRO A2066 5.586 11.911 2.665 1.00 0.00 N ATOM 606 CA PRO A2066 4.431 11.140 2.875 1.00 0.00 C ATOM 607 C PRO A2066 3.286 11.702 2.047 1.00 0.00 C ATOM 608 O PRO A2066 3.069 11.264 0.923 1.00 0.00 O ATOM 609 CB PRO A2066 4.152 11.230 4.387 1.00 0.00 C ATOM 610 CG PRO A2066 4.974 12.382 4.894 1.00 0.00 C ATOM 611 CD PRO A2066 5.889 12.824 3.777 1.00 0.00 C ATOM 0 HA PRO A2066 4.550 10.101 2.569 1.00 0.00 H new ATOM 0 HB2 PRO A2066 3.092 11.394 4.579 1.00 0.00 H new ATOM 0 HB3 PRO A2066 4.428 10.303 4.890 1.00 0.00 H new ATOM 0 HG2 PRO A2066 4.329 13.203 5.207 1.00 0.00 H new ATOM 0 HG3 PRO A2066 5.554 12.082 5.767 1.00 0.00 H new ATOM 0 HD2 PRO A2066 5.703 13.862 3.500 1.00 0.00 H new ATOM 0 HD3 PRO A2066 6.936 12.756 4.072 1.00 0.00 H new ATOM 619 N GLU A2067 2.658 12.778 2.572 1.00 0.00 N ATOM 620 CA GLU A2067 1.415 13.467 2.067 1.00 0.00 C ATOM 621 C GLU A2067 0.221 12.526 1.809 1.00 0.00 C ATOM 622 O GLU A2067 -0.949 12.868 2.016 1.00 0.00 O ATOM 623 CB GLU A2067 1.716 14.416 0.908 1.00 0.00 C ATOM 624 CG GLU A2067 2.516 15.623 1.375 1.00 0.00 C ATOM 625 CD GLU A2067 2.848 16.599 0.283 1.00 0.00 C ATOM 626 OE1 GLU A2067 1.921 17.038 -0.446 1.00 0.00 O ATOM 627 OE2 GLU A2067 4.025 16.996 0.178 1.00 0.00 O ATOM 0 H GLU A2067 3.016 13.229 3.414 1.00 0.00 H new ATOM 0 HA GLU A2067 1.070 14.090 2.892 1.00 0.00 H new ATOM 0 HB2 GLU A2067 2.272 13.885 0.136 1.00 0.00 H new ATOM 0 HB3 GLU A2067 0.782 14.749 0.456 1.00 0.00 H new ATOM 0 HG2 GLU A2067 1.952 16.141 2.151 1.00 0.00 H new ATOM 0 HG3 GLU A2067 3.443 15.276 1.832 1.00 0.00 H new ATOM 634 N PHE A2068 0.546 11.403 1.376 1.00 0.00 N ATOM 635 CA PHE A2068 -0.279 10.314 1.139 1.00 0.00 C ATOM 636 C PHE A2068 -0.019 9.327 2.245 1.00 0.00 C ATOM 637 O PHE A2068 0.889 9.527 3.070 1.00 0.00 O ATOM 638 CB PHE A2068 0.155 9.683 -0.167 1.00 0.00 C ATOM 639 CG PHE A2068 -0.038 10.525 -1.402 1.00 0.00 C ATOM 640 CD1 PHE A2068 0.773 11.631 -1.649 1.00 0.00 C ATOM 641 CD2 PHE A2068 -1.015 10.204 -2.322 1.00 0.00 C ATOM 642 CE1 PHE A2068 0.607 12.389 -2.784 1.00 0.00 C ATOM 643 CE2 PHE A2068 -1.187 10.960 -3.461 1.00 0.00 C ATOM 644 CZ PHE A2068 -0.376 12.051 -3.694 1.00 0.00 C ATOM 0 H PHE A2068 1.518 11.192 1.149 1.00 0.00 H new ATOM 0 HA PHE A2068 -1.330 10.600 1.096 1.00 0.00 H new ATOM 0 HB2 PHE A2068 1.211 9.423 -0.089 1.00 0.00 H new ATOM 0 HB3 PHE A2068 -0.394 8.750 -0.297 1.00 0.00 H new ATOM 0 HD1 PHE A2068 1.542 11.896 -0.939 1.00 0.00 H new ATOM 0 HD2 PHE A2068 -1.653 9.350 -2.147 1.00 0.00 H new ATOM 0 HE1 PHE A2068 1.242 13.244 -2.963 1.00 0.00 H new ATOM 0 HE2 PHE A2068 -1.957 10.698 -4.172 1.00 0.00 H new ATOM 0 HZ PHE A2068 -0.509 12.641 -4.588 1.00 0.00 H new ATOM 654 N ALA A2069 -0.800 8.311 2.286 1.00 0.00 N ATOM 655 CA ALA A2069 -0.625 7.237 3.205 1.00 0.00 C ATOM 656 C ALA A2069 -1.059 5.983 2.517 1.00 0.00 C ATOM 657 O ALA A2069 -1.741 6.055 1.484 1.00 0.00 O ATOM 658 CB ALA A2069 -1.455 7.457 4.450 1.00 0.00 C ATOM 0 H ALA A2069 -1.602 8.196 1.666 1.00 0.00 H new ATOM 0 HA ALA A2069 0.419 7.171 3.511 1.00 0.00 H new ATOM 0 HB1 ALA A2069 -1.306 6.625 5.138 1.00 0.00 H new ATOM 0 HB2 ALA A2069 -1.149 8.386 4.932 1.00 0.00 H new ATOM 0 HB3 ALA A2069 -2.509 7.519 4.178 1.00 0.00 H new ATOM 664 N VAL A2070 -0.658 4.861 3.034 1.00 0.00 N ATOM 665 CA VAL A2070 -1.071 3.594 2.485 1.00 0.00 C ATOM 666 C VAL A2070 -2.561 3.378 2.775 1.00 0.00 C ATOM 667 O VAL A2070 -3.036 3.677 3.893 1.00 0.00 O ATOM 668 CB VAL A2070 -0.200 2.413 3.038 1.00 0.00 C ATOM 669 CG1 VAL A2070 -0.192 2.386 4.561 1.00 0.00 C ATOM 670 CG2 VAL A2070 -0.667 1.071 2.483 1.00 0.00 C ATOM 0 H VAL A2070 -0.040 4.792 3.842 1.00 0.00 H new ATOM 0 HA VAL A2070 -0.919 3.611 1.406 1.00 0.00 H new ATOM 0 HB VAL A2070 0.822 2.585 2.700 1.00 0.00 H new ATOM 0 HG11 VAL A2070 0.422 1.554 4.907 1.00 0.00 H new ATOM 0 HG12 VAL A2070 0.219 3.322 4.939 1.00 0.00 H new ATOM 0 HG13 VAL A2070 -1.211 2.262 4.928 1.00 0.00 H new ATOM 0 HG21 VAL A2070 -0.043 0.274 2.886 1.00 0.00 H new ATOM 0 HG22 VAL A2070 -1.704 0.900 2.770 1.00 0.00 H new ATOM 0 HG23 VAL A2070 -0.588 1.080 1.396 1.00 0.00 H new ATOM 680 N ASP A2071 -3.302 2.945 1.756 1.00 0.00 N ATOM 681 CA ASP A2071 -4.732 2.693 1.890 1.00 0.00 C ATOM 682 C ASP A2071 -5.010 1.696 3.010 1.00 0.00 C ATOM 683 O ASP A2071 -4.459 0.576 3.026 1.00 0.00 O ATOM 684 CB ASP A2071 -5.351 2.202 0.578 1.00 0.00 C ATOM 685 CG ASP A2071 -6.811 1.819 0.739 1.00 0.00 C ATOM 686 OD1 ASP A2071 -7.704 2.689 0.602 1.00 0.00 O ATOM 687 OD2 ASP A2071 -7.092 0.651 1.016 1.00 0.00 O ATOM 0 H ASP A2071 -2.931 2.761 0.824 1.00 0.00 H new ATOM 0 HA ASP A2071 -5.200 3.644 2.144 1.00 0.00 H new ATOM 0 HB2 ASP A2071 -5.264 2.983 -0.177 1.00 0.00 H new ATOM 0 HB3 ASP A2071 -4.790 1.342 0.213 1.00 0.00 H new ATOM 692 N PRO A2072 -5.857 2.087 3.968 1.00 0.00 N ATOM 693 CA PRO A2072 -6.156 1.272 5.130 1.00 0.00 C ATOM 694 C PRO A2072 -6.904 -0.030 4.807 1.00 0.00 C ATOM 695 O PRO A2072 -6.826 -0.998 5.577 1.00 0.00 O ATOM 696 CB PRO A2072 -6.999 2.183 6.024 1.00 0.00 C ATOM 697 CG PRO A2072 -7.556 3.224 5.119 1.00 0.00 C ATOM 698 CD PRO A2072 -6.567 3.388 4.004 1.00 0.00 C ATOM 0 HA PRO A2072 -5.235 0.929 5.602 1.00 0.00 H new ATOM 0 HB2 PRO A2072 -7.795 1.623 6.515 1.00 0.00 H new ATOM 0 HB3 PRO A2072 -6.392 2.631 6.811 1.00 0.00 H new ATOM 0 HG2 PRO A2072 -8.530 2.923 4.733 1.00 0.00 H new ATOM 0 HG3 PRO A2072 -7.701 4.164 5.651 1.00 0.00 H new ATOM 0 HD2 PRO A2072 -7.063 3.599 3.057 1.00 0.00 H new ATOM 0 HD3 PRO A2072 -5.881 4.213 4.196 1.00 0.00 H new ATOM 706 N ARG A2073 -7.592 -0.089 3.683 1.00 0.00 N ATOM 707 CA ARG A2073 -8.315 -1.296 3.341 1.00 0.00 C ATOM 708 C ARG A2073 -7.315 -2.283 2.726 1.00 0.00 C ATOM 709 O ARG A2073 -7.435 -3.495 2.898 1.00 0.00 O ATOM 710 CB ARG A2073 -9.519 -1.002 2.399 1.00 0.00 C ATOM 711 CG ARG A2073 -10.634 -2.068 2.409 1.00 0.00 C ATOM 712 CD ARG A2073 -10.219 -3.396 1.805 1.00 0.00 C ATOM 713 NE ARG A2073 -11.118 -4.476 2.221 1.00 0.00 N ATOM 714 CZ ARG A2073 -10.838 -5.782 2.149 1.00 0.00 C ATOM 715 NH1 ARG A2073 -9.741 -6.204 1.525 1.00 0.00 N ATOM 716 NH2 ARG A2073 -11.671 -6.668 2.671 1.00 0.00 N ATOM 0 H ARG A2073 -7.665 0.669 3.004 1.00 0.00 H new ATOM 0 HA ARG A2073 -8.754 -1.737 4.236 1.00 0.00 H new ATOM 0 HB2 ARG A2073 -9.953 -0.042 2.679 1.00 0.00 H new ATOM 0 HB3 ARG A2073 -9.146 -0.898 1.380 1.00 0.00 H new ATOM 0 HG2 ARG A2073 -10.957 -2.232 3.437 1.00 0.00 H new ATOM 0 HG3 ARG A2073 -11.495 -1.684 1.862 1.00 0.00 H new ATOM 0 HD2 ARG A2073 -10.219 -3.319 0.718 1.00 0.00 H new ATOM 0 HD3 ARG A2073 -9.199 -3.632 2.108 1.00 0.00 H new ATOM 0 HE ARG A2073 -12.029 -4.211 2.595 1.00 0.00 H new ATOM 0 HH11 ARG A2073 -9.106 -5.530 1.097 1.00 0.00 H new ATOM 0 HH12 ARG A2073 -9.535 -7.202 1.475 1.00 0.00 H new ATOM 0 HH21 ARG A2073 -12.527 -6.355 3.129 1.00 0.00 H new ATOM 0 HH22 ARG A2073 -11.457 -7.664 2.616 1.00 0.00 H new ATOM 730 N PHE A2074 -6.310 -1.762 2.051 1.00 0.00 N ATOM 731 CA PHE A2074 -5.260 -2.608 1.515 1.00 0.00 C ATOM 732 C PHE A2074 -4.470 -3.228 2.676 1.00 0.00 C ATOM 733 O PHE A2074 -4.062 -4.388 2.615 1.00 0.00 O ATOM 734 CB PHE A2074 -4.338 -1.840 0.559 1.00 0.00 C ATOM 735 CG PHE A2074 -3.387 -2.735 -0.178 1.00 0.00 C ATOM 736 CD1 PHE A2074 -3.857 -3.591 -1.161 1.00 0.00 C ATOM 737 CD2 PHE A2074 -2.034 -2.730 0.104 1.00 0.00 C ATOM 738 CE1 PHE A2074 -3.000 -4.422 -1.845 1.00 0.00 C ATOM 739 CE2 PHE A2074 -1.169 -3.562 -0.582 1.00 0.00 C ATOM 740 CZ PHE A2074 -1.653 -4.408 -1.555 1.00 0.00 C ATOM 0 H PHE A2074 -6.197 -0.766 1.861 1.00 0.00 H new ATOM 0 HA PHE A2074 -5.719 -3.403 0.927 1.00 0.00 H new ATOM 0 HB2 PHE A2074 -4.945 -1.292 -0.161 1.00 0.00 H new ATOM 0 HB3 PHE A2074 -3.770 -1.102 1.125 1.00 0.00 H new ATOM 0 HD1 PHE A2074 -4.912 -3.606 -1.394 1.00 0.00 H new ATOM 0 HD2 PHE A2074 -1.649 -2.070 0.867 1.00 0.00 H new ATOM 0 HE1 PHE A2074 -3.382 -5.084 -2.608 1.00 0.00 H new ATOM 0 HE2 PHE A2074 -0.113 -3.549 -0.355 1.00 0.00 H new ATOM 0 HZ PHE A2074 -0.978 -5.059 -2.090 1.00 0.00 H new ATOM 750 N LEU A2075 -4.293 -2.453 3.748 1.00 0.00 N ATOM 751 CA LEU A2075 -3.665 -2.966 4.970 1.00 0.00 C ATOM 752 C LEU A2075 -4.518 -4.078 5.560 1.00 0.00 C ATOM 753 O LEU A2075 -4.000 -5.094 6.045 1.00 0.00 O ATOM 754 CB LEU A2075 -3.480 -1.862 6.016 1.00 0.00 C ATOM 755 CG LEU A2075 -2.518 -0.730 5.666 1.00 0.00 C ATOM 756 CD1 LEU A2075 -2.457 0.266 6.808 1.00 0.00 C ATOM 757 CD2 LEU A2075 -1.129 -1.279 5.366 1.00 0.00 C ATOM 0 H LEU A2075 -4.573 -1.473 3.796 1.00 0.00 H new ATOM 0 HA LEU A2075 -2.681 -3.350 4.701 1.00 0.00 H new ATOM 0 HB2 LEU A2075 -4.457 -1.425 6.223 1.00 0.00 H new ATOM 0 HB3 LEU A2075 -3.136 -2.326 6.940 1.00 0.00 H new ATOM 0 HG LEU A2075 -2.884 -0.224 4.773 1.00 0.00 H new ATOM 0 HD11 LEU A2075 -1.769 1.071 6.552 1.00 0.00 H new ATOM 0 HD12 LEU A2075 -3.450 0.679 6.984 1.00 0.00 H new ATOM 0 HD13 LEU A2075 -2.108 -0.236 7.710 1.00 0.00 H new ATOM 0 HD21 LEU A2075 -0.458 -0.456 5.119 1.00 0.00 H new ATOM 0 HD22 LEU A2075 -0.749 -1.806 6.241 1.00 0.00 H new ATOM 0 HD23 LEU A2075 -1.184 -1.968 4.523 1.00 0.00 H new ATOM 769 N ALA A2076 -5.828 -3.887 5.491 1.00 0.00 N ATOM 770 CA ALA A2076 -6.782 -4.867 5.966 1.00 0.00 C ATOM 771 C ALA A2076 -6.676 -6.145 5.151 1.00 0.00 C ATOM 772 O ALA A2076 -6.747 -7.226 5.688 1.00 0.00 O ATOM 773 CB ALA A2076 -8.197 -4.314 5.911 1.00 0.00 C ATOM 0 H ALA A2076 -6.255 -3.046 5.103 1.00 0.00 H new ATOM 0 HA ALA A2076 -6.549 -5.097 7.006 1.00 0.00 H new ATOM 0 HB1 ALA A2076 -8.897 -5.068 6.273 1.00 0.00 H new ATOM 0 HB2 ALA A2076 -8.265 -3.425 6.538 1.00 0.00 H new ATOM 0 HB3 ALA A2076 -8.446 -4.052 4.883 1.00 0.00 H new ATOM 779 N TYR A2077 -6.447 -5.998 3.856 1.00 0.00 N ATOM 780 CA TYR A2077 -6.297 -7.136 2.967 1.00 0.00 C ATOM 781 C TYR A2077 -5.079 -7.970 3.371 1.00 0.00 C ATOM 782 O TYR A2077 -5.122 -9.198 3.349 1.00 0.00 O ATOM 783 CB TYR A2077 -6.167 -6.674 1.509 1.00 0.00 C ATOM 784 CG TYR A2077 -6.153 -7.819 0.530 1.00 0.00 C ATOM 785 CD1 TYR A2077 -7.326 -8.461 0.198 1.00 0.00 C ATOM 786 CD2 TYR A2077 -4.970 -8.268 -0.044 1.00 0.00 C ATOM 787 CE1 TYR A2077 -7.341 -9.521 -0.670 1.00 0.00 C ATOM 788 CE2 TYR A2077 -4.971 -9.330 -0.924 1.00 0.00 C ATOM 789 CZ TYR A2077 -6.164 -9.954 -1.231 1.00 0.00 C ATOM 790 OH TYR A2077 -6.179 -11.017 -2.096 1.00 0.00 O ATOM 0 H TYR A2077 -6.361 -5.092 3.395 1.00 0.00 H new ATOM 0 HA TYR A2077 -7.190 -7.756 3.051 1.00 0.00 H new ATOM 0 HB2 TYR A2077 -6.996 -6.008 1.269 1.00 0.00 H new ATOM 0 HB3 TYR A2077 -5.250 -6.096 1.397 1.00 0.00 H new ATOM 0 HD1 TYR A2077 -8.255 -8.121 0.632 1.00 0.00 H new ATOM 0 HD2 TYR A2077 -4.039 -7.780 0.202 1.00 0.00 H new ATOM 0 HE1 TYR A2077 -8.272 -10.013 -0.912 1.00 0.00 H new ATOM 0 HE2 TYR A2077 -4.048 -9.670 -1.369 1.00 0.00 H new ATOM 0 HH TYR A2077 -5.267 -11.199 -2.407 1.00 0.00 H new ATOM 800 N MET A2078 -4.011 -7.288 3.770 1.00 0.00 N ATOM 801 CA MET A2078 -2.774 -7.953 4.196 1.00 0.00 C ATOM 802 C MET A2078 -3.018 -8.851 5.405 1.00 0.00 C ATOM 803 O MET A2078 -2.496 -9.966 5.474 1.00 0.00 O ATOM 804 CB MET A2078 -1.680 -6.940 4.543 1.00 0.00 C ATOM 805 CG MET A2078 -1.160 -6.108 3.388 1.00 0.00 C ATOM 806 SD MET A2078 0.102 -4.941 3.936 1.00 0.00 S ATOM 807 CE MET A2078 0.567 -4.175 2.389 1.00 0.00 C ATOM 0 H MET A2078 -3.972 -6.269 3.809 1.00 0.00 H new ATOM 0 HA MET A2078 -2.441 -8.561 3.354 1.00 0.00 H new ATOM 0 HB2 MET A2078 -2.065 -6.265 5.307 1.00 0.00 H new ATOM 0 HB3 MET A2078 -0.841 -7.477 4.986 1.00 0.00 H new ATOM 0 HG2 MET A2078 -0.744 -6.764 2.623 1.00 0.00 H new ATOM 0 HG3 MET A2078 -1.985 -5.565 2.928 1.00 0.00 H new ATOM 0 HE1 MET A2078 1.601 -3.835 2.448 1.00 0.00 H new ATOM 0 HE2 MET A2078 0.468 -4.899 1.580 1.00 0.00 H new ATOM 0 HE3 MET A2078 -0.084 -3.323 2.195 1.00 0.00 H new