USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=4 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: A2040 ASN : amide:sc= -2.79! C(o=-2.6!,f=-7.7!) USER MOD Set 1.2: A2045 THR OG1 : rot 95:sc= 0.229 USER MOD Single : A2034 THR OG1 : rot 180:sc= 0 USER MOD Single : A2041 LYS NZ :NH3+ -134:sc= -0.0424 (180deg=-0.468) USER MOD Single : A2060 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A2063 GLN : amide:sc= -0.64 K(o=-0.64,f=-4!) USER MOD Single : A2065 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A2077 TYR OH : rot 30:sc= 0.72 USER MOD Single : A2078 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 60 N LEU A2032 7.608 -6.799 -2.644 1.00 0.00 N ATOM 61 CA LEU A2032 8.355 -5.533 -2.821 1.00 0.00 C ATOM 62 C LEU A2032 8.132 -4.831 -4.190 1.00 0.00 C ATOM 63 O LEU A2032 8.238 -3.604 -4.283 1.00 0.00 O ATOM 64 CB LEU A2032 9.857 -5.732 -2.557 1.00 0.00 C ATOM 65 CG LEU A2032 10.221 -6.354 -1.209 1.00 0.00 C ATOM 66 CD1 LEU A2032 11.718 -6.507 -1.080 1.00 0.00 C ATOM 67 CD2 LEU A2032 9.668 -5.532 -0.067 1.00 0.00 C ATOM 0 HA LEU A2032 7.938 -4.857 -2.074 1.00 0.00 H new ATOM 0 HB2 LEU A2032 10.265 -6.362 -3.348 1.00 0.00 H new ATOM 0 HB3 LEU A2032 10.351 -4.763 -2.634 1.00 0.00 H new ATOM 0 HG LEU A2032 9.769 -7.345 -1.161 1.00 0.00 H new ATOM 0 HD11 LEU A2032 11.956 -6.951 -0.114 1.00 0.00 H new ATOM 0 HD12 LEU A2032 12.088 -7.152 -1.877 1.00 0.00 H new ATOM 0 HD13 LEU A2032 12.192 -5.528 -1.156 1.00 0.00 H new ATOM 0 HD21 LEU A2032 9.941 -5.996 0.881 1.00 0.00 H new ATOM 0 HD22 LEU A2032 10.082 -4.524 -0.110 1.00 0.00 H new ATOM 0 HD23 LEU A2032 8.582 -5.482 -0.147 1.00 0.00 H new ATOM 79 N GLU A2033 7.820 -5.577 -5.225 1.00 0.00 N ATOM 80 CA GLU A2033 7.681 -5.004 -6.568 1.00 0.00 C ATOM 81 C GLU A2033 6.256 -4.549 -6.878 1.00 0.00 C ATOM 82 O GLU A2033 6.035 -3.750 -7.795 1.00 0.00 O ATOM 83 CB GLU A2033 8.174 -6.002 -7.596 1.00 0.00 C ATOM 84 CG GLU A2033 9.662 -6.260 -7.489 1.00 0.00 C ATOM 85 CD GLU A2033 10.121 -7.406 -8.340 1.00 0.00 C ATOM 86 OE1 GLU A2033 9.994 -7.335 -9.576 1.00 0.00 O ATOM 87 OE2 GLU A2033 10.648 -8.383 -7.791 1.00 0.00 O ATOM 0 H GLU A2033 7.655 -6.582 -5.175 1.00 0.00 H new ATOM 0 HA GLU A2033 8.295 -4.104 -6.609 1.00 0.00 H new ATOM 0 HB2 GLU A2033 7.636 -6.942 -7.472 1.00 0.00 H new ATOM 0 HB3 GLU A2033 7.944 -5.633 -8.595 1.00 0.00 H new ATOM 0 HG2 GLU A2033 10.203 -5.359 -7.780 1.00 0.00 H new ATOM 0 HG3 GLU A2033 9.916 -6.463 -6.449 1.00 0.00 H new ATOM 94 N THR A2034 5.318 -5.021 -6.111 1.00 0.00 N ATOM 95 CA THR A2034 3.933 -4.622 -6.242 1.00 0.00 C ATOM 96 C THR A2034 3.743 -3.163 -5.812 1.00 0.00 C ATOM 97 O THR A2034 4.380 -2.695 -4.860 1.00 0.00 O ATOM 98 CB THR A2034 3.064 -5.583 -5.419 1.00 0.00 C ATOM 99 OG1 THR A2034 3.041 -6.866 -6.063 1.00 0.00 O ATOM 100 CG2 THR A2034 1.648 -5.094 -5.155 1.00 0.00 C ATOM 0 H THR A2034 5.486 -5.700 -5.368 1.00 0.00 H new ATOM 0 HA THR A2034 3.626 -4.680 -7.286 1.00 0.00 H new ATOM 0 HB THR A2034 3.526 -5.648 -4.434 1.00 0.00 H new ATOM 0 HG1 THR A2034 2.489 -7.484 -5.541 1.00 0.00 H new ATOM 0 HG21 THR A2034 1.110 -5.838 -4.567 1.00 0.00 H new ATOM 0 HG22 THR A2034 1.684 -4.154 -4.605 1.00 0.00 H new ATOM 0 HG23 THR A2034 1.134 -4.939 -6.104 1.00 0.00 H new ATOM 108 N ARG A2035 2.911 -2.462 -6.543 1.00 0.00 N ATOM 109 CA ARG A2035 2.636 -1.068 -6.301 1.00 0.00 C ATOM 110 C ARG A2035 1.528 -0.915 -5.266 1.00 0.00 C ATOM 111 O ARG A2035 0.373 -1.269 -5.522 1.00 0.00 O ATOM 112 CB ARG A2035 2.280 -0.333 -7.617 1.00 0.00 C ATOM 113 CG ARG A2035 3.473 -0.030 -8.547 1.00 0.00 C ATOM 114 CD ARG A2035 4.159 -1.271 -9.116 1.00 0.00 C ATOM 115 NE ARG A2035 3.403 -1.923 -10.194 1.00 0.00 N ATOM 116 CZ ARG A2035 3.720 -3.118 -10.728 1.00 0.00 C ATOM 117 NH1 ARG A2035 4.596 -3.918 -10.123 1.00 0.00 N ATOM 118 NH2 ARG A2035 3.155 -3.498 -11.859 1.00 0.00 N ATOM 0 H ARG A2035 2.398 -2.851 -7.335 1.00 0.00 H new ATOM 0 HA ARG A2035 3.539 -0.606 -5.902 1.00 0.00 H new ATOM 0 HB2 ARG A2035 1.557 -0.936 -8.166 1.00 0.00 H new ATOM 0 HB3 ARG A2035 1.788 0.607 -7.367 1.00 0.00 H new ATOM 0 HG2 ARG A2035 3.126 0.590 -9.374 1.00 0.00 H new ATOM 0 HG3 ARG A2035 4.208 0.556 -7.996 1.00 0.00 H new ATOM 0 HD2 ARG A2035 5.143 -0.991 -9.493 1.00 0.00 H new ATOM 0 HD3 ARG A2035 4.318 -1.988 -8.311 1.00 0.00 H new ATOM 0 HE ARG A2035 2.584 -1.439 -10.562 1.00 0.00 H new ATOM 0 HH11 ARG A2035 5.033 -3.627 -9.248 1.00 0.00 H new ATOM 0 HH12 ARG A2035 4.830 -4.821 -10.534 1.00 0.00 H new ATOM 0 HH21 ARG A2035 2.483 -2.888 -12.323 1.00 0.00 H new ATOM 0 HH22 ARG A2035 3.391 -4.402 -12.268 1.00 0.00 H new ATOM 132 N ILE A2036 1.897 -0.442 -4.089 1.00 0.00 N ATOM 133 CA ILE A2036 0.954 -0.258 -2.993 1.00 0.00 C ATOM 134 C ILE A2036 0.135 1.009 -3.194 1.00 0.00 C ATOM 135 O ILE A2036 0.703 2.098 -3.317 1.00 0.00 O ATOM 136 CB ILE A2036 1.682 -0.166 -1.618 1.00 0.00 C ATOM 137 CG1 ILE A2036 2.500 -1.422 -1.345 1.00 0.00 C ATOM 138 CG2 ILE A2036 0.702 0.096 -0.465 1.00 0.00 C ATOM 139 CD1 ILE A2036 1.705 -2.714 -1.375 1.00 0.00 C ATOM 0 H ILE A2036 2.855 -0.174 -3.863 1.00 0.00 H new ATOM 0 HA ILE A2036 0.299 -1.129 -2.991 1.00 0.00 H new ATOM 0 HB ILE A2036 2.361 0.685 -1.675 1.00 0.00 H new ATOM 0 HG12 ILE A2036 3.300 -1.486 -2.083 1.00 0.00 H new ATOM 0 HG13 ILE A2036 2.974 -1.325 -0.368 1.00 0.00 H new ATOM 0 HG21 ILE A2036 1.252 0.153 0.474 1.00 0.00 H new ATOM 0 HG22 ILE A2036 0.181 1.037 -0.638 1.00 0.00 H new ATOM 0 HG23 ILE A2036 -0.023 -0.716 -0.412 1.00 0.00 H new ATOM 0 HD11 ILE A2036 2.368 -3.554 -1.170 1.00 0.00 H new ATOM 0 HD12 ILE A2036 0.922 -2.677 -0.618 1.00 0.00 H new ATOM 0 HD13 ILE A2036 1.253 -2.840 -2.359 1.00 0.00 H new ATOM 151 N PRO A2037 -1.206 0.883 -3.231 1.00 0.00 N ATOM 152 CA PRO A2037 -2.096 2.026 -3.365 1.00 0.00 C ATOM 153 C PRO A2037 -1.997 2.956 -2.155 1.00 0.00 C ATOM 154 O PRO A2037 -2.033 2.510 -0.988 1.00 0.00 O ATOM 155 CB PRO A2037 -3.495 1.401 -3.460 1.00 0.00 C ATOM 156 CG PRO A2037 -3.353 0.049 -2.860 1.00 0.00 C ATOM 157 CD PRO A2037 -1.951 -0.390 -3.151 1.00 0.00 C ATOM 0 HA PRO A2037 -1.849 2.642 -4.230 1.00 0.00 H new ATOM 0 HB2 PRO A2037 -4.231 1.997 -2.921 1.00 0.00 H new ATOM 0 HB3 PRO A2037 -3.831 1.340 -4.495 1.00 0.00 H new ATOM 0 HG2 PRO A2037 -3.537 0.078 -1.786 1.00 0.00 H new ATOM 0 HG3 PRO A2037 -4.076 -0.645 -3.289 1.00 0.00 H new ATOM 0 HD2 PRO A2037 -1.560 -1.036 -2.365 1.00 0.00 H new ATOM 0 HD3 PRO A2037 -1.890 -0.951 -4.084 1.00 0.00 H new ATOM 165 N VAL A2038 -1.860 4.223 -2.428 1.00 0.00 N ATOM 166 CA VAL A2038 -1.712 5.224 -1.400 1.00 0.00 C ATOM 167 C VAL A2038 -2.706 6.340 -1.603 1.00 0.00 C ATOM 168 O VAL A2038 -3.130 6.596 -2.723 1.00 0.00 O ATOM 169 CB VAL A2038 -0.270 5.828 -1.357 1.00 0.00 C ATOM 170 CG1 VAL A2038 0.735 4.801 -0.885 1.00 0.00 C ATOM 171 CG2 VAL A2038 0.141 6.372 -2.723 1.00 0.00 C ATOM 0 H VAL A2038 -1.847 4.597 -3.377 1.00 0.00 H new ATOM 0 HA VAL A2038 -1.898 4.723 -0.450 1.00 0.00 H new ATOM 0 HB VAL A2038 -0.284 6.654 -0.646 1.00 0.00 H new ATOM 0 HG11 VAL A2038 1.729 5.247 -0.865 1.00 0.00 H new ATOM 0 HG12 VAL A2038 0.468 4.464 0.117 1.00 0.00 H new ATOM 0 HG13 VAL A2038 0.733 3.950 -1.566 1.00 0.00 H new ATOM 0 HG21 VAL A2038 1.148 6.785 -2.662 1.00 0.00 H new ATOM 0 HG22 VAL A2038 0.124 5.566 -3.456 1.00 0.00 H new ATOM 0 HG23 VAL A2038 -0.555 7.154 -3.027 1.00 0.00 H new ATOM 181 N ILE A2039 -3.078 6.982 -0.544 1.00 0.00 N ATOM 182 CA ILE A2039 -3.976 8.093 -0.612 1.00 0.00 C ATOM 183 C ILE A2039 -3.404 9.231 0.216 1.00 0.00 C ATOM 184 O ILE A2039 -2.550 9.012 1.077 1.00 0.00 O ATOM 185 CB ILE A2039 -5.427 7.750 -0.099 1.00 0.00 C ATOM 186 CG1 ILE A2039 -6.397 8.935 -0.399 1.00 0.00 C ATOM 187 CG2 ILE A2039 -5.394 7.437 1.396 1.00 0.00 C ATOM 188 CD1 ILE A2039 -7.834 8.762 0.034 1.00 0.00 C ATOM 0 H ILE A2039 -2.767 6.751 0.399 1.00 0.00 H new ATOM 0 HA ILE A2039 -4.072 8.373 -1.661 1.00 0.00 H new ATOM 0 HB ILE A2039 -5.793 6.868 -0.625 1.00 0.00 H new ATOM 0 HG12 ILE A2039 -6.002 9.829 0.083 1.00 0.00 H new ATOM 0 HG13 ILE A2039 -6.385 9.121 -1.473 1.00 0.00 H new ATOM 0 HG21 ILE A2039 -6.401 7.201 1.741 1.00 0.00 H new ATOM 0 HG22 ILE A2039 -4.740 6.583 1.575 1.00 0.00 H new ATOM 0 HG23 ILE A2039 -5.017 8.303 1.941 1.00 0.00 H new ATOM 0 HD11 ILE A2039 -8.404 9.653 -0.231 1.00 0.00 H new ATOM 0 HD12 ILE A2039 -8.263 7.895 -0.467 1.00 0.00 H new ATOM 0 HD13 ILE A2039 -7.873 8.614 1.113 1.00 0.00 H new ATOM 200 N ASN A2040 -3.820 10.424 -0.100 1.00 0.00 N ATOM 201 CA ASN A2040 -3.519 11.601 0.671 1.00 0.00 C ATOM 202 C ASN A2040 -3.847 11.432 2.137 1.00 0.00 C ATOM 203 O ASN A2040 -4.852 10.834 2.500 1.00 0.00 O ATOM 204 CB ASN A2040 -4.327 12.802 0.175 1.00 0.00 C ATOM 205 CG ASN A2040 -3.675 13.628 -0.891 1.00 0.00 C ATOM 206 OD1 ASN A2040 -4.366 14.234 -1.668 1.00 0.00 O ATOM 207 ND2 ASN A2040 -2.364 13.695 -0.913 1.00 0.00 N ATOM 0 H ASN A2040 -4.393 10.612 -0.922 1.00 0.00 H new ATOM 0 HA ASN A2040 -2.448 11.764 0.548 1.00 0.00 H new ATOM 0 HB2 ASN A2040 -5.283 12.442 -0.204 1.00 0.00 H new ATOM 0 HB3 ASN A2040 -4.545 13.447 1.026 1.00 0.00 H new ATOM 0 HD21 ASN A2040 -1.895 14.277 -1.607 1.00 0.00 H new ATOM 0 HD22 ASN A2040 -1.815 13.165 -0.236 1.00 0.00 H new ATOM 214 N LYS A2041 -3.001 12.000 2.953 1.00 0.00 N ATOM 215 CA LYS A2041 -3.214 12.139 4.395 1.00 0.00 C ATOM 216 C LYS A2041 -4.305 13.176 4.632 1.00 0.00 C ATOM 217 O LYS A2041 -4.887 13.264 5.703 1.00 0.00 O ATOM 218 CB LYS A2041 -1.919 12.622 5.048 1.00 0.00 C ATOM 219 CG LYS A2041 -0.781 11.612 5.007 1.00 0.00 C ATOM 220 CD LYS A2041 -0.839 10.616 6.155 1.00 0.00 C ATOM 221 CE LYS A2041 -0.520 11.282 7.489 1.00 0.00 C ATOM 222 NZ LYS A2041 0.831 11.895 7.485 1.00 0.00 N ATOM 0 H LYS A2041 -2.115 12.395 2.638 1.00 0.00 H new ATOM 0 HA LYS A2041 -3.508 11.180 4.822 1.00 0.00 H new ATOM 0 HB2 LYS A2041 -1.595 13.537 4.552 1.00 0.00 H new ATOM 0 HB3 LYS A2041 -2.124 12.879 6.087 1.00 0.00 H new ATOM 0 HG2 LYS A2041 -0.814 11.072 4.061 1.00 0.00 H new ATOM 0 HG3 LYS A2041 0.171 12.142 5.039 1.00 0.00 H new ATOM 0 HD2 LYS A2041 -1.831 10.167 6.199 1.00 0.00 H new ATOM 0 HD3 LYS A2041 -0.131 9.807 5.972 1.00 0.00 H new ATOM 0 HE2 LYS A2041 -1.267 12.047 7.702 1.00 0.00 H new ATOM 0 HE3 LYS A2041 -0.583 10.544 8.289 1.00 0.00 H new ATOM 0 HZ1 LYS A2041 1.330 11.642 8.362 1.00 0.00 H new ATOM 0 HZ2 LYS A2041 1.369 11.544 6.667 1.00 0.00 H new ATOM 0 HZ3 LYS A2041 0.743 12.929 7.423 1.00 0.00 H new ATOM 236 N VAL A2042 -4.562 13.961 3.595 1.00 0.00 N ATOM 237 CA VAL A2042 -5.605 14.971 3.608 1.00 0.00 C ATOM 238 C VAL A2042 -6.893 14.279 3.204 1.00 0.00 C ATOM 239 O VAL A2042 -7.991 14.732 3.517 1.00 0.00 O ATOM 240 CB VAL A2042 -5.291 16.099 2.583 1.00 0.00 C ATOM 241 CG1 VAL A2042 -6.291 17.243 2.680 1.00 0.00 C ATOM 242 CG2 VAL A2042 -3.868 16.605 2.754 1.00 0.00 C ATOM 0 H VAL A2042 -4.047 13.913 2.716 1.00 0.00 H new ATOM 0 HA VAL A2042 -5.680 15.423 4.597 1.00 0.00 H new ATOM 0 HB VAL A2042 -5.384 15.670 1.585 1.00 0.00 H new ATOM 0 HG11 VAL A2042 -6.038 18.011 1.949 1.00 0.00 H new ATOM 0 HG12 VAL A2042 -7.294 16.867 2.479 1.00 0.00 H new ATOM 0 HG13 VAL A2042 -6.258 17.671 3.682 1.00 0.00 H new ATOM 0 HG21 VAL A2042 -3.672 17.393 2.027 1.00 0.00 H new ATOM 0 HG22 VAL A2042 -3.741 17.002 3.761 1.00 0.00 H new ATOM 0 HG23 VAL A2042 -3.169 15.784 2.597 1.00 0.00 H new ATOM 252 N ASP A2043 -6.703 13.133 2.537 1.00 0.00 N ATOM 253 CA ASP A2043 -7.750 12.281 2.028 1.00 0.00 C ATOM 254 C ASP A2043 -8.360 12.839 0.817 1.00 0.00 C ATOM 255 O ASP A2043 -9.282 13.648 0.870 1.00 0.00 O ATOM 256 CB ASP A2043 -8.805 11.913 3.031 1.00 0.00 C ATOM 257 CG ASP A2043 -8.411 10.815 3.974 1.00 0.00 C ATOM 258 OD1 ASP A2043 -7.522 11.019 4.822 1.00 0.00 O ATOM 259 OD2 ASP A2043 -8.993 9.719 3.883 1.00 0.00 O ATOM 0 H ASP A2043 -5.770 12.772 2.336 1.00 0.00 H new ATOM 0 HA ASP A2043 -7.245 11.348 1.778 1.00 0.00 H new ATOM 0 HB2 ASP A2043 -9.061 12.799 3.612 1.00 0.00 H new ATOM 0 HB3 ASP A2043 -9.706 11.610 2.497 1.00 0.00 H new ATOM 264 N GLY A2044 -7.803 12.463 -0.272 1.00 0.00 N ATOM 265 CA GLY A2044 -8.317 12.895 -1.505 1.00 0.00 C ATOM 266 C GLY A2044 -7.662 12.205 -2.633 1.00 0.00 C ATOM 267 O GLY A2044 -8.258 11.355 -3.294 1.00 0.00 O ATOM 0 H GLY A2044 -6.987 11.854 -0.330 1.00 0.00 H new ATOM 0 HA2 GLY A2044 -9.391 12.711 -1.538 1.00 0.00 H new ATOM 0 HA3 GLY A2044 -8.175 13.971 -1.603 1.00 0.00 H new ATOM 271 N THR A2045 -6.422 12.523 -2.829 1.00 0.00 N ATOM 272 CA THR A2045 -5.659 11.969 -3.910 1.00 0.00 C ATOM 273 C THR A2045 -5.304 10.509 -3.637 1.00 0.00 C ATOM 274 O THR A2045 -4.499 10.214 -2.760 1.00 0.00 O ATOM 275 CB THR A2045 -4.387 12.805 -4.129 1.00 0.00 C ATOM 276 OG1 THR A2045 -4.758 14.144 -4.507 1.00 0.00 O ATOM 277 CG2 THR A2045 -3.478 12.206 -5.182 1.00 0.00 C ATOM 0 H THR A2045 -5.904 13.177 -2.242 1.00 0.00 H new ATOM 0 HA THR A2045 -6.264 11.999 -4.816 1.00 0.00 H new ATOM 0 HB THR A2045 -3.830 12.816 -3.192 1.00 0.00 H new ATOM 0 HG1 THR A2045 -4.779 14.715 -3.711 1.00 0.00 H new ATOM 0 HG21 THR A2045 -2.594 12.833 -5.299 1.00 0.00 H new ATOM 0 HG22 THR A2045 -3.174 11.205 -4.874 1.00 0.00 H new ATOM 0 HG23 THR A2045 -4.010 12.148 -6.131 1.00 0.00 H new ATOM 285 N LEU A2046 -5.956 9.624 -4.342 1.00 0.00 N ATOM 286 CA LEU A2046 -5.703 8.212 -4.243 1.00 0.00 C ATOM 287 C LEU A2046 -4.932 7.760 -5.470 1.00 0.00 C ATOM 288 O LEU A2046 -5.304 8.081 -6.607 1.00 0.00 O ATOM 289 CB LEU A2046 -7.026 7.431 -4.136 1.00 0.00 C ATOM 290 CG LEU A2046 -6.904 5.899 -4.072 1.00 0.00 C ATOM 291 CD1 LEU A2046 -6.203 5.442 -2.804 1.00 0.00 C ATOM 292 CD2 LEU A2046 -8.258 5.235 -4.201 1.00 0.00 C ATOM 0 H LEU A2046 -6.688 9.867 -5.010 1.00 0.00 H new ATOM 0 HA LEU A2046 -5.117 8.015 -3.345 1.00 0.00 H new ATOM 0 HB2 LEU A2046 -7.554 7.771 -3.245 1.00 0.00 H new ATOM 0 HB3 LEU A2046 -7.648 7.690 -4.993 1.00 0.00 H new ATOM 0 HG LEU A2046 -6.291 5.592 -4.919 1.00 0.00 H new ATOM 0 HD11 LEU A2046 -6.137 4.354 -2.797 1.00 0.00 H new ATOM 0 HD12 LEU A2046 -5.200 5.867 -2.770 1.00 0.00 H new ATOM 0 HD13 LEU A2046 -6.769 5.777 -1.935 1.00 0.00 H new ATOM 0 HD21 LEU A2046 -8.139 4.153 -4.152 1.00 0.00 H new ATOM 0 HD22 LEU A2046 -8.904 5.566 -3.388 1.00 0.00 H new ATOM 0 HD23 LEU A2046 -8.707 5.508 -5.156 1.00 0.00 H new ATOM 304 N LEU A2047 -3.873 7.053 -5.248 1.00 0.00 N ATOM 305 CA LEU A2047 -3.058 6.519 -6.294 1.00 0.00 C ATOM 306 C LEU A2047 -3.153 5.021 -6.245 1.00 0.00 C ATOM 307 O LEU A2047 -2.691 4.403 -5.291 1.00 0.00 O ATOM 308 CB LEU A2047 -1.595 6.962 -6.129 1.00 0.00 C ATOM 309 CG LEU A2047 -1.326 8.474 -6.116 1.00 0.00 C ATOM 310 CD1 LEU A2047 0.158 8.744 -5.944 1.00 0.00 C ATOM 311 CD2 LEU A2047 -1.840 9.136 -7.391 1.00 0.00 C ATOM 0 H LEU A2047 -3.541 6.824 -4.311 1.00 0.00 H new ATOM 0 HA LEU A2047 -3.409 6.890 -7.257 1.00 0.00 H new ATOM 0 HB2 LEU A2047 -1.216 6.542 -5.198 1.00 0.00 H new ATOM 0 HB3 LEU A2047 -1.013 6.520 -6.938 1.00 0.00 H new ATOM 0 HG LEU A2047 -1.864 8.905 -5.272 1.00 0.00 H new ATOM 0 HD11 LEU A2047 0.334 9.820 -5.937 1.00 0.00 H new ATOM 0 HD12 LEU A2047 0.499 8.314 -5.002 1.00 0.00 H new ATOM 0 HD13 LEU A2047 0.708 8.292 -6.769 1.00 0.00 H new ATOM 0 HD21 LEU A2047 -1.636 10.206 -7.353 1.00 0.00 H new ATOM 0 HD22 LEU A2047 -1.338 8.701 -8.255 1.00 0.00 H new ATOM 0 HD23 LEU A2047 -2.915 8.975 -7.477 1.00 0.00 H new ATOM 323 N VAL A2048 -3.807 4.452 -7.220 1.00 0.00 N ATOM 324 CA VAL A2048 -3.923 3.015 -7.329 1.00 0.00 C ATOM 325 C VAL A2048 -3.304 2.581 -8.623 1.00 0.00 C ATOM 326 O VAL A2048 -3.043 3.422 -9.504 1.00 0.00 O ATOM 327 CB VAL A2048 -5.399 2.495 -7.268 1.00 0.00 C ATOM 328 CG1 VAL A2048 -6.034 2.779 -5.925 1.00 0.00 C ATOM 329 CG2 VAL A2048 -6.245 3.085 -8.390 1.00 0.00 C ATOM 0 H VAL A2048 -4.277 4.968 -7.964 1.00 0.00 H new ATOM 0 HA VAL A2048 -3.407 2.588 -6.469 1.00 0.00 H new ATOM 0 HB VAL A2048 -5.360 1.414 -7.402 1.00 0.00 H new ATOM 0 HG11 VAL A2048 -7.057 2.404 -5.920 1.00 0.00 H new ATOM 0 HG12 VAL A2048 -5.462 2.284 -5.140 1.00 0.00 H new ATOM 0 HG13 VAL A2048 -6.041 3.854 -5.746 1.00 0.00 H new ATOM 0 HG21 VAL A2048 -7.263 2.703 -8.317 1.00 0.00 H new ATOM 0 HG22 VAL A2048 -6.258 4.171 -8.303 1.00 0.00 H new ATOM 0 HG23 VAL A2048 -5.820 2.803 -9.353 1.00 0.00 H new ATOM 339 N GLY A2049 -3.038 1.311 -8.738 1.00 0.00 N ATOM 340 CA GLY A2049 -2.496 0.794 -9.946 1.00 0.00 C ATOM 341 C GLY A2049 -1.069 1.211 -10.114 1.00 0.00 C ATOM 342 O GLY A2049 -0.293 1.192 -9.159 1.00 0.00 O ATOM 0 H GLY A2049 -3.191 0.619 -8.004 1.00 0.00 H new ATOM 0 HA2 GLY A2049 -2.563 -0.294 -9.943 1.00 0.00 H new ATOM 0 HA3 GLY A2049 -3.084 1.147 -10.793 1.00 0.00 H new ATOM 346 N GLU A2050 -0.750 1.686 -11.278 1.00 0.00 N ATOM 347 CA GLU A2050 0.613 2.016 -11.609 1.00 0.00 C ATOM 348 C GLU A2050 0.897 3.477 -11.329 1.00 0.00 C ATOM 349 O GLU A2050 1.974 3.995 -11.644 1.00 0.00 O ATOM 350 CB GLU A2050 0.884 1.664 -13.051 1.00 0.00 C ATOM 351 CG GLU A2050 0.511 0.231 -13.398 1.00 0.00 C ATOM 352 CD GLU A2050 1.310 -0.813 -12.653 1.00 0.00 C ATOM 353 OE1 GLU A2050 1.035 -1.098 -11.470 1.00 0.00 O ATOM 354 OE2 GLU A2050 2.211 -1.401 -13.254 1.00 0.00 O ATOM 0 H GLU A2050 -1.420 1.858 -12.027 1.00 0.00 H new ATOM 0 HA GLU A2050 1.285 1.432 -10.980 1.00 0.00 H new ATOM 0 HB2 GLU A2050 0.326 2.344 -13.695 1.00 0.00 H new ATOM 0 HB3 GLU A2050 1.942 1.819 -13.264 1.00 0.00 H new ATOM 0 HG2 GLU A2050 -0.548 0.081 -13.187 1.00 0.00 H new ATOM 0 HG3 GLU A2050 0.647 0.081 -14.469 1.00 0.00 H new ATOM 361 N ASP A2051 -0.068 4.145 -10.751 1.00 0.00 N ATOM 362 CA ASP A2051 0.108 5.512 -10.306 1.00 0.00 C ATOM 363 C ASP A2051 0.792 5.482 -8.971 1.00 0.00 C ATOM 364 O ASP A2051 1.544 6.382 -8.610 1.00 0.00 O ATOM 365 CB ASP A2051 -1.230 6.213 -10.162 1.00 0.00 C ATOM 366 CG ASP A2051 -1.922 6.489 -11.465 1.00 0.00 C ATOM 367 OD1 ASP A2051 -1.669 7.551 -12.092 1.00 0.00 O ATOM 368 OD2 ASP A2051 -2.770 5.686 -11.875 1.00 0.00 O ATOM 0 H ASP A2051 -0.997 3.762 -10.574 1.00 0.00 H new ATOM 0 HA ASP A2051 0.702 6.056 -11.041 1.00 0.00 H new ATOM 0 HB2 ASP A2051 -1.883 5.602 -9.539 1.00 0.00 H new ATOM 0 HB3 ASP A2051 -1.079 7.156 -9.636 1.00 0.00 H new ATOM 373 N ALA A2052 0.558 4.409 -8.263 1.00 0.00 N ATOM 374 CA ALA A2052 1.116 4.194 -6.963 1.00 0.00 C ATOM 375 C ALA A2052 2.523 3.605 -7.127 1.00 0.00 C ATOM 376 O ALA A2052 2.797 2.978 -8.147 1.00 0.00 O ATOM 377 CB ALA A2052 0.204 3.267 -6.193 1.00 0.00 C ATOM 0 H ALA A2052 -0.039 3.647 -8.585 1.00 0.00 H new ATOM 0 HA ALA A2052 1.200 5.127 -6.406 1.00 0.00 H new ATOM 0 HB1 ALA A2052 0.617 3.094 -5.199 1.00 0.00 H new ATOM 0 HB2 ALA A2052 -0.783 3.720 -6.102 1.00 0.00 H new ATOM 0 HB3 ALA A2052 0.120 2.318 -6.722 1.00 0.00 H new ATOM 383 N PRO A2053 3.442 3.821 -6.180 1.00 0.00 N ATOM 384 CA PRO A2053 4.819 3.352 -6.297 1.00 0.00 C ATOM 385 C PRO A2053 5.014 1.895 -5.841 1.00 0.00 C ATOM 386 O PRO A2053 4.195 1.338 -5.090 1.00 0.00 O ATOM 387 CB PRO A2053 5.599 4.305 -5.365 1.00 0.00 C ATOM 388 CG PRO A2053 4.571 5.197 -4.729 1.00 0.00 C ATOM 389 CD PRO A2053 3.243 4.535 -4.926 1.00 0.00 C ATOM 0 HA PRO A2053 5.150 3.361 -7.336 1.00 0.00 H new ATOM 0 HB2 PRO A2053 6.151 3.746 -4.610 1.00 0.00 H new ATOM 0 HB3 PRO A2053 6.328 4.889 -5.926 1.00 0.00 H new ATOM 0 HG2 PRO A2053 4.781 5.334 -3.668 1.00 0.00 H new ATOM 0 HG3 PRO A2053 4.581 6.186 -5.186 1.00 0.00 H new ATOM 0 HD2 PRO A2053 2.999 3.859 -4.106 1.00 0.00 H new ATOM 0 HD3 PRO A2053 2.432 5.260 -4.994 1.00 0.00 H new ATOM 397 N ARG A2054 6.106 1.288 -6.300 1.00 0.00 N ATOM 398 CA ARG A2054 6.480 -0.070 -5.911 1.00 0.00 C ATOM 399 C ARG A2054 6.777 -0.086 -4.446 1.00 0.00 C ATOM 400 O ARG A2054 7.386 0.823 -3.954 1.00 0.00 O ATOM 401 CB ARG A2054 7.742 -0.496 -6.636 1.00 0.00 C ATOM 402 CG ARG A2054 7.590 -0.745 -8.108 1.00 0.00 C ATOM 403 CD ARG A2054 8.951 -0.763 -8.753 1.00 0.00 C ATOM 404 NE ARG A2054 9.494 0.585 -8.867 1.00 0.00 N ATOM 405 CZ ARG A2054 10.521 0.951 -9.625 1.00 0.00 C ATOM 406 NH1 ARG A2054 11.128 0.059 -10.409 1.00 0.00 N ATOM 407 NH2 ARG A2054 10.926 2.220 -9.605 1.00 0.00 N ATOM 0 H ARG A2054 6.757 1.724 -6.953 1.00 0.00 H new ATOM 0 HA ARG A2054 5.661 -0.744 -6.160 1.00 0.00 H new ATOM 0 HB2 ARG A2054 8.500 0.274 -6.492 1.00 0.00 H new ATOM 0 HB3 ARG A2054 8.119 -1.406 -6.169 1.00 0.00 H new ATOM 0 HG2 ARG A2054 7.082 -1.694 -8.277 1.00 0.00 H new ATOM 0 HG3 ARG A2054 6.972 0.032 -8.558 1.00 0.00 H new ATOM 0 HD2 ARG A2054 9.628 -1.383 -8.165 1.00 0.00 H new ATOM 0 HD3 ARG A2054 8.882 -1.216 -9.742 1.00 0.00 H new ATOM 0 HE ARG A2054 9.044 1.314 -8.314 1.00 0.00 H new ATOM 0 HH11 ARG A2054 10.804 -0.908 -10.428 1.00 0.00 H new ATOM 0 HH12 ARG A2054 11.917 0.344 -10.990 1.00 0.00 H new ATOM 0 HH21 ARG A2054 10.448 2.898 -9.012 1.00 0.00 H new ATOM 0 HH22 ARG A2054 11.714 2.513 -10.183 1.00 0.00 H new ATOM 421 N ARG A2055 6.379 -1.130 -3.780 1.00 0.00 N ATOM 422 CA ARG A2055 6.559 -1.304 -2.338 1.00 0.00 C ATOM 423 C ARG A2055 8.008 -1.025 -1.861 1.00 0.00 C ATOM 424 O ARG A2055 8.207 -0.466 -0.774 1.00 0.00 O ATOM 425 CB ARG A2055 6.124 -2.717 -1.973 1.00 0.00 C ATOM 426 CG ARG A2055 6.294 -3.113 -0.523 1.00 0.00 C ATOM 427 CD ARG A2055 5.528 -2.205 0.404 1.00 0.00 C ATOM 428 NE ARG A2055 5.586 -2.657 1.782 1.00 0.00 N ATOM 429 CZ ARG A2055 6.441 -2.211 2.687 1.00 0.00 C ATOM 430 NH1 ARG A2055 7.492 -1.499 2.318 1.00 0.00 N ATOM 431 NH2 ARG A2055 6.278 -2.530 3.948 1.00 0.00 N ATOM 0 H ARG A2055 5.904 -1.917 -4.223 1.00 0.00 H new ATOM 0 HA ARG A2055 5.942 -0.566 -1.824 1.00 0.00 H new ATOM 0 HB2 ARG A2055 5.073 -2.832 -2.239 1.00 0.00 H new ATOM 0 HB3 ARG A2055 6.687 -3.419 -2.588 1.00 0.00 H new ATOM 0 HG2 ARG A2055 5.956 -4.140 -0.386 1.00 0.00 H new ATOM 0 HG3 ARG A2055 7.352 -3.088 -0.262 1.00 0.00 H new ATOM 0 HD2 ARG A2055 5.932 -1.195 0.337 1.00 0.00 H new ATOM 0 HD3 ARG A2055 4.488 -2.154 0.083 1.00 0.00 H new ATOM 0 HE ARG A2055 4.918 -3.371 2.074 1.00 0.00 H new ATOM 0 HH11 ARG A2055 7.646 -1.291 1.331 1.00 0.00 H new ATOM 0 HH12 ARG A2055 8.148 -1.157 3.020 1.00 0.00 H new ATOM 0 HH21 ARG A2055 5.494 -3.120 4.228 1.00 0.00 H new ATOM 0 HH22 ARG A2055 6.935 -2.188 4.650 1.00 0.00 H new ATOM 445 N ALA A2056 8.986 -1.391 -2.674 1.00 0.00 N ATOM 446 CA ALA A2056 10.387 -1.163 -2.342 1.00 0.00 C ATOM 447 C ALA A2056 10.744 0.327 -2.366 1.00 0.00 C ATOM 448 O ALA A2056 11.453 0.818 -1.477 1.00 0.00 O ATOM 449 CB ALA A2056 11.281 -1.933 -3.303 1.00 0.00 C ATOM 0 H ALA A2056 8.836 -1.849 -3.573 1.00 0.00 H new ATOM 0 HA ALA A2056 10.550 -1.523 -1.326 1.00 0.00 H new ATOM 0 HB1 ALA A2056 12.326 -1.757 -3.048 1.00 0.00 H new ATOM 0 HB2 ALA A2056 11.063 -2.998 -3.228 1.00 0.00 H new ATOM 0 HB3 ALA A2056 11.095 -1.596 -4.323 1.00 0.00 H new ATOM 455 N GLU A2057 10.228 1.058 -3.350 1.00 0.00 N ATOM 456 CA GLU A2057 10.531 2.486 -3.455 1.00 0.00 C ATOM 457 C GLU A2057 9.546 3.297 -2.591 1.00 0.00 C ATOM 458 O GLU A2057 9.852 4.393 -2.147 1.00 0.00 O ATOM 459 CB GLU A2057 10.460 2.943 -4.926 1.00 0.00 C ATOM 460 CG GLU A2057 9.051 2.987 -5.489 1.00 0.00 C ATOM 461 CD GLU A2057 8.991 3.232 -6.964 1.00 0.00 C ATOM 462 OE1 GLU A2057 9.736 4.076 -7.479 1.00 0.00 O ATOM 463 OE2 GLU A2057 8.203 2.553 -7.647 1.00 0.00 O ATOM 0 H GLU A2057 9.609 0.696 -4.075 1.00 0.00 H new ATOM 0 HA GLU A2057 11.543 2.660 -3.090 1.00 0.00 H new ATOM 0 HB2 GLU A2057 10.905 3.934 -5.010 1.00 0.00 H new ATOM 0 HB3 GLU A2057 11.063 2.270 -5.535 1.00 0.00 H new ATOM 0 HG2 GLU A2057 8.553 2.043 -5.268 1.00 0.00 H new ATOM 0 HG3 GLU A2057 8.491 3.770 -4.978 1.00 0.00 H new ATOM 470 N LEU A2058 8.386 2.693 -2.342 1.00 0.00 N ATOM 471 CA LEU A2058 7.247 3.259 -1.604 1.00 0.00 C ATOM 472 C LEU A2058 7.663 3.874 -0.277 1.00 0.00 C ATOM 473 O LEU A2058 7.227 4.963 0.059 1.00 0.00 O ATOM 474 CB LEU A2058 6.169 2.132 -1.442 1.00 0.00 C ATOM 475 CG LEU A2058 4.841 2.405 -0.695 1.00 0.00 C ATOM 476 CD1 LEU A2058 5.011 2.393 0.814 1.00 0.00 C ATOM 477 CD2 LEU A2058 4.213 3.705 -1.161 1.00 0.00 C ATOM 0 H LEU A2058 8.200 1.744 -2.665 1.00 0.00 H new ATOM 0 HA LEU A2058 6.819 4.089 -2.167 1.00 0.00 H new ATOM 0 HB2 LEU A2058 5.908 1.792 -2.444 1.00 0.00 H new ATOM 0 HB3 LEU A2058 6.654 1.296 -0.938 1.00 0.00 H new ATOM 0 HG LEU A2058 4.165 1.587 -0.943 1.00 0.00 H new ATOM 0 HD11 LEU A2058 4.050 2.590 1.290 1.00 0.00 H new ATOM 0 HD12 LEU A2058 5.380 1.418 1.131 1.00 0.00 H new ATOM 0 HD13 LEU A2058 5.725 3.163 1.106 1.00 0.00 H new ATOM 0 HD21 LEU A2058 3.281 3.873 -0.621 1.00 0.00 H new ATOM 0 HD22 LEU A2058 4.899 4.530 -0.968 1.00 0.00 H new ATOM 0 HD23 LEU A2058 4.007 3.647 -2.230 1.00 0.00 H new ATOM 489 N GLU A2059 8.531 3.198 0.435 1.00 0.00 N ATOM 490 CA GLU A2059 8.982 3.649 1.753 1.00 0.00 C ATOM 491 C GLU A2059 9.728 4.966 1.618 1.00 0.00 C ATOM 492 O GLU A2059 9.452 5.946 2.310 1.00 0.00 O ATOM 493 CB GLU A2059 9.890 2.585 2.351 1.00 0.00 C ATOM 494 CG GLU A2059 9.282 1.214 2.229 1.00 0.00 C ATOM 495 CD GLU A2059 10.069 0.124 2.891 1.00 0.00 C ATOM 496 OE1 GLU A2059 11.165 -0.207 2.411 1.00 0.00 O ATOM 497 OE2 GLU A2059 9.553 -0.501 3.850 1.00 0.00 O ATOM 0 H GLU A2059 8.951 2.320 0.129 1.00 0.00 H new ATOM 0 HA GLU A2059 8.125 3.804 2.408 1.00 0.00 H new ATOM 0 HB2 GLU A2059 10.856 2.603 1.846 1.00 0.00 H new ATOM 0 HB3 GLU A2059 10.075 2.811 3.401 1.00 0.00 H new ATOM 0 HG2 GLU A2059 8.281 1.235 2.659 1.00 0.00 H new ATOM 0 HG3 GLU A2059 9.170 0.973 1.172 1.00 0.00 H new ATOM 504 N MET A2060 10.608 4.993 0.656 1.00 0.00 N ATOM 505 CA MET A2060 11.436 6.160 0.381 1.00 0.00 C ATOM 506 C MET A2060 10.577 7.276 -0.186 1.00 0.00 C ATOM 507 O MET A2060 10.781 8.455 0.111 1.00 0.00 O ATOM 508 CB MET A2060 12.559 5.809 -0.604 1.00 0.00 C ATOM 509 CG MET A2060 13.442 4.661 -0.142 1.00 0.00 C ATOM 510 SD MET A2060 14.261 4.991 1.429 1.00 0.00 S ATOM 511 CE MET A2060 15.074 3.423 1.708 1.00 0.00 C ATOM 0 H MET A2060 10.781 4.206 0.030 1.00 0.00 H new ATOM 0 HA MET A2060 11.890 6.493 1.314 1.00 0.00 H new ATOM 0 HB2 MET A2060 12.118 5.551 -1.567 1.00 0.00 H new ATOM 0 HB3 MET A2060 13.179 6.691 -0.763 1.00 0.00 H new ATOM 0 HG2 MET A2060 12.837 3.760 -0.048 1.00 0.00 H new ATOM 0 HG3 MET A2060 14.196 4.460 -0.903 1.00 0.00 H new ATOM 0 HE1 MET A2060 15.628 3.462 2.646 1.00 0.00 H new ATOM 0 HE2 MET A2060 14.328 2.630 1.760 1.00 0.00 H new ATOM 0 HE3 MET A2060 15.763 3.219 0.888 1.00 0.00 H new ATOM 521 N TRP A2061 9.604 6.887 -0.981 1.00 0.00 N ATOM 522 CA TRP A2061 8.680 7.810 -1.591 1.00 0.00 C ATOM 523 C TRP A2061 7.817 8.480 -0.521 1.00 0.00 C ATOM 524 O TRP A2061 7.585 9.674 -0.577 1.00 0.00 O ATOM 525 CB TRP A2061 7.812 7.081 -2.623 1.00 0.00 C ATOM 526 CG TRP A2061 6.932 7.990 -3.420 1.00 0.00 C ATOM 527 CD1 TRP A2061 7.294 8.708 -4.516 1.00 0.00 C ATOM 528 CD2 TRP A2061 5.546 8.271 -3.193 1.00 0.00 C ATOM 529 NE1 TRP A2061 6.231 9.427 -4.979 1.00 0.00 N ATOM 530 CE2 TRP A2061 5.139 9.173 -4.194 1.00 0.00 C ATOM 531 CE3 TRP A2061 4.613 7.845 -2.247 1.00 0.00 C ATOM 532 CZ2 TRP A2061 3.845 9.662 -4.271 1.00 0.00 C ATOM 533 CZ3 TRP A2061 3.330 8.331 -2.328 1.00 0.00 C ATOM 534 CH2 TRP A2061 2.956 9.226 -3.334 1.00 0.00 C ATOM 0 H TRP A2061 9.433 5.911 -1.223 1.00 0.00 H new ATOM 0 HA TRP A2061 9.242 8.588 -2.107 1.00 0.00 H new ATOM 0 HB2 TRP A2061 8.460 6.529 -3.304 1.00 0.00 H new ATOM 0 HB3 TRP A2061 7.191 6.348 -2.109 1.00 0.00 H new ATOM 0 HD1 TRP A2061 8.280 8.709 -4.956 1.00 0.00 H new ATOM 0 HE1 TRP A2061 6.247 10.055 -5.783 1.00 0.00 H new ATOM 0 HE3 TRP A2061 4.893 7.150 -1.469 1.00 0.00 H new ATOM 0 HZ2 TRP A2061 3.553 10.360 -5.042 1.00 0.00 H new ATOM 0 HZ3 TRP A2061 2.597 8.015 -1.600 1.00 0.00 H new ATOM 0 HH2 TRP A2061 1.937 9.581 -3.370 1.00 0.00 H new ATOM 545 N LEU A2062 7.361 7.699 0.455 1.00 0.00 N ATOM 546 CA LEU A2062 6.565 8.216 1.572 1.00 0.00 C ATOM 547 C LEU A2062 7.381 9.147 2.448 1.00 0.00 C ATOM 548 O LEU A2062 6.840 10.065 3.060 1.00 0.00 O ATOM 549 CB LEU A2062 5.925 7.108 2.406 1.00 0.00 C ATOM 550 CG LEU A2062 4.816 6.295 1.736 1.00 0.00 C ATOM 551 CD1 LEU A2062 4.264 5.273 2.705 1.00 0.00 C ATOM 552 CD2 LEU A2062 3.696 7.199 1.244 1.00 0.00 C ATOM 0 H LEU A2062 7.530 6.694 0.497 1.00 0.00 H new ATOM 0 HA LEU A2062 5.750 8.787 1.127 1.00 0.00 H new ATOM 0 HB2 LEU A2062 6.711 6.420 2.717 1.00 0.00 H new ATOM 0 HB3 LEU A2062 5.518 7.557 3.312 1.00 0.00 H new ATOM 0 HG LEU A2062 5.245 5.782 0.875 1.00 0.00 H new ATOM 0 HD11 LEU A2062 3.475 4.699 2.219 1.00 0.00 H new ATOM 0 HD12 LEU A2062 5.062 4.600 3.018 1.00 0.00 H new ATOM 0 HD13 LEU A2062 3.856 5.782 3.578 1.00 0.00 H new ATOM 0 HD21 LEU A2062 2.921 6.595 0.772 1.00 0.00 H new ATOM 0 HD22 LEU A2062 3.269 7.742 2.088 1.00 0.00 H new ATOM 0 HD23 LEU A2062 4.094 7.909 0.519 1.00 0.00 H new ATOM 564 N GLN A2063 8.667 8.873 2.564 1.00 0.00 N ATOM 565 CA GLN A2063 9.578 9.769 3.248 1.00 0.00 C ATOM 566 C GLN A2063 9.605 11.113 2.540 1.00 0.00 C ATOM 567 O GLN A2063 9.482 12.170 3.172 1.00 0.00 O ATOM 568 CB GLN A2063 10.986 9.169 3.298 1.00 0.00 C ATOM 569 CG GLN A2063 11.125 8.012 4.265 1.00 0.00 C ATOM 570 CD GLN A2063 11.138 8.450 5.723 1.00 0.00 C ATOM 571 OE1 GLN A2063 10.564 9.482 6.100 1.00 0.00 O ATOM 572 NE2 GLN A2063 11.772 7.672 6.552 1.00 0.00 N ATOM 0 H GLN A2063 9.106 8.031 2.190 1.00 0.00 H new ATOM 0 HA GLN A2063 9.229 9.911 4.271 1.00 0.00 H new ATOM 0 HB2 GLN A2063 11.262 8.830 2.299 1.00 0.00 H new ATOM 0 HB3 GLN A2063 11.694 9.950 3.577 1.00 0.00 H new ATOM 0 HG2 GLN A2063 10.302 7.315 4.109 1.00 0.00 H new ATOM 0 HG3 GLN A2063 12.046 7.472 4.046 1.00 0.00 H new ATOM 0 HE21 GLN A2063 12.234 6.830 6.209 1.00 0.00 H new ATOM 0 HE22 GLN A2063 11.807 7.905 7.545 1.00 0.00 H new ATOM 581 N GLY A2064 9.719 11.067 1.225 1.00 0.00 N ATOM 582 CA GLY A2064 9.747 12.272 0.429 1.00 0.00 C ATOM 583 C GLY A2064 8.382 12.927 0.290 1.00 0.00 C ATOM 584 O GLY A2064 8.291 14.110 -0.027 1.00 0.00 O ATOM 0 H GLY A2064 9.794 10.203 0.688 1.00 0.00 H new ATOM 0 HA2 GLY A2064 10.440 12.982 0.880 1.00 0.00 H new ATOM 0 HA3 GLY A2064 10.133 12.036 -0.563 1.00 0.00 H new ATOM 588 N HIS A2065 7.327 12.174 0.517 1.00 0.00 N ATOM 589 CA HIS A2065 5.963 12.680 0.396 1.00 0.00 C ATOM 590 C HIS A2065 5.114 12.204 1.571 1.00 0.00 C ATOM 591 O HIS A2065 4.386 11.218 1.465 1.00 0.00 O ATOM 592 CB HIS A2065 5.303 12.252 -0.937 1.00 0.00 C ATOM 593 CG HIS A2065 6.031 12.713 -2.165 1.00 0.00 C ATOM 594 ND1 HIS A2065 6.934 11.940 -2.855 1.00 0.00 N ATOM 595 CD2 HIS A2065 5.987 13.900 -2.815 1.00 0.00 C ATOM 596 CE1 HIS A2065 7.407 12.659 -3.869 1.00 0.00 C ATOM 597 NE2 HIS A2065 6.864 13.862 -3.895 1.00 0.00 N ATOM 0 H HIS A2065 7.383 11.193 0.791 1.00 0.00 H new ATOM 0 HA HIS A2065 6.019 13.768 0.406 1.00 0.00 H new ATOM 0 HB2 HIS A2065 5.230 11.165 -0.959 1.00 0.00 H new ATOM 0 HB3 HIS A2065 4.285 12.641 -0.966 1.00 0.00 H new ATOM 0 HD2 HIS A2065 5.370 14.742 -2.539 1.00 0.00 H new ATOM 0 HE1 HIS A2065 8.140 12.305 -4.579 1.00 0.00 H new ATOM 0 HE2 HIS A2065 7.049 14.608 -4.566 1.00 0.00 H new ATOM 605 N PRO A2066 5.215 12.883 2.724 1.00 0.00 N ATOM 606 CA PRO A2066 4.472 12.509 3.943 1.00 0.00 C ATOM 607 C PRO A2066 2.985 12.876 3.880 1.00 0.00 C ATOM 608 O PRO A2066 2.233 12.671 4.845 1.00 0.00 O ATOM 609 CB PRO A2066 5.174 13.304 5.040 1.00 0.00 C ATOM 610 CG PRO A2066 5.758 14.484 4.343 1.00 0.00 C ATOM 611 CD PRO A2066 6.101 14.042 2.957 1.00 0.00 C ATOM 0 HA PRO A2066 4.479 11.430 4.101 1.00 0.00 H new ATOM 0 HB2 PRO A2066 4.473 13.611 5.816 1.00 0.00 H new ATOM 0 HB3 PRO A2066 5.947 12.709 5.526 1.00 0.00 H new ATOM 0 HG2 PRO A2066 5.047 15.310 4.320 1.00 0.00 H new ATOM 0 HG3 PRO A2066 6.645 14.841 4.865 1.00 0.00 H new ATOM 0 HD2 PRO A2066 5.923 14.834 2.230 1.00 0.00 H new ATOM 0 HD3 PRO A2066 7.152 13.764 2.875 1.00 0.00 H new ATOM 619 N GLU A2067 2.563 13.401 2.743 1.00 0.00 N ATOM 620 CA GLU A2067 1.179 13.768 2.522 1.00 0.00 C ATOM 621 C GLU A2067 0.399 12.586 1.941 1.00 0.00 C ATOM 622 O GLU A2067 -0.769 12.722 1.539 1.00 0.00 O ATOM 623 CB GLU A2067 1.074 14.996 1.611 1.00 0.00 C ATOM 624 CG GLU A2067 1.695 14.827 0.238 1.00 0.00 C ATOM 625 CD GLU A2067 1.568 16.065 -0.607 1.00 0.00 C ATOM 626 OE1 GLU A2067 2.371 16.996 -0.433 1.00 0.00 O ATOM 627 OE2 GLU A2067 0.664 16.130 -1.460 1.00 0.00 O ATOM 0 H GLU A2067 3.173 13.584 1.947 1.00 0.00 H new ATOM 0 HA GLU A2067 0.738 14.030 3.483 1.00 0.00 H new ATOM 0 HB2 GLU A2067 0.021 15.251 1.489 1.00 0.00 H new ATOM 0 HB3 GLU A2067 1.551 15.841 2.108 1.00 0.00 H new ATOM 0 HG2 GLU A2067 2.749 14.573 0.348 1.00 0.00 H new ATOM 0 HG3 GLU A2067 1.217 13.991 -0.273 1.00 0.00 H new ATOM 634 N PHE A2068 1.040 11.430 1.913 1.00 0.00 N ATOM 635 CA PHE A2068 0.433 10.206 1.447 1.00 0.00 C ATOM 636 C PHE A2068 0.602 9.106 2.475 1.00 0.00 C ATOM 637 O PHE A2068 1.537 9.131 3.287 1.00 0.00 O ATOM 638 CB PHE A2068 1.025 9.759 0.111 1.00 0.00 C ATOM 639 CG PHE A2068 0.593 10.578 -1.065 1.00 0.00 C ATOM 640 CD1 PHE A2068 1.273 11.729 -1.425 1.00 0.00 C ATOM 641 CD2 PHE A2068 -0.494 10.185 -1.819 1.00 0.00 C ATOM 642 CE1 PHE A2068 0.873 12.471 -2.517 1.00 0.00 C ATOM 643 CE2 PHE A2068 -0.900 10.921 -2.909 1.00 0.00 C ATOM 644 CZ PHE A2068 -0.215 12.067 -3.260 1.00 0.00 C ATOM 0 H PHE A2068 2.007 11.319 2.218 1.00 0.00 H new ATOM 0 HA PHE A2068 -0.629 10.403 1.300 1.00 0.00 H new ATOM 0 HB2 PHE A2068 2.112 9.792 0.181 1.00 0.00 H new ATOM 0 HB3 PHE A2068 0.748 8.720 -0.065 1.00 0.00 H new ATOM 0 HD1 PHE A2068 2.126 12.049 -0.845 1.00 0.00 H new ATOM 0 HD2 PHE A2068 -1.033 9.288 -1.550 1.00 0.00 H new ATOM 0 HE1 PHE A2068 1.411 13.367 -2.789 1.00 0.00 H new ATOM 0 HE2 PHE A2068 -1.753 10.602 -3.489 1.00 0.00 H new ATOM 0 HZ PHE A2068 -0.531 12.646 -4.115 1.00 0.00 H new ATOM 654 N ALA A2069 -0.315 8.174 2.456 1.00 0.00 N ATOM 655 CA ALA A2069 -0.312 7.022 3.324 1.00 0.00 C ATOM 656 C ALA A2069 -0.984 5.888 2.594 1.00 0.00 C ATOM 657 O ALA A2069 -1.601 6.116 1.565 1.00 0.00 O ATOM 658 CB ALA A2069 -1.069 7.324 4.601 1.00 0.00 C ATOM 0 H ALA A2069 -1.110 8.195 1.817 1.00 0.00 H new ATOM 0 HA ALA A2069 0.712 6.757 3.587 1.00 0.00 H new ATOM 0 HB1 ALA A2069 -1.059 6.446 5.247 1.00 0.00 H new ATOM 0 HB2 ALA A2069 -0.594 8.159 5.117 1.00 0.00 H new ATOM 0 HB3 ALA A2069 -2.100 7.585 4.360 1.00 0.00 H new ATOM 664 N VAL A2070 -0.872 4.692 3.126 1.00 0.00 N ATOM 665 CA VAL A2070 -1.462 3.492 2.528 1.00 0.00 C ATOM 666 C VAL A2070 -3.006 3.601 2.426 1.00 0.00 C ATOM 667 O VAL A2070 -3.663 4.203 3.297 1.00 0.00 O ATOM 668 CB VAL A2070 -1.047 2.215 3.344 1.00 0.00 C ATOM 669 CG1 VAL A2070 -1.445 2.331 4.803 1.00 0.00 C ATOM 670 CG2 VAL A2070 -1.603 0.930 2.729 1.00 0.00 C ATOM 0 H VAL A2070 -0.367 4.512 3.993 1.00 0.00 H new ATOM 0 HA VAL A2070 -1.075 3.402 1.513 1.00 0.00 H new ATOM 0 HB VAL A2070 0.040 2.155 3.295 1.00 0.00 H new ATOM 0 HG11 VAL A2070 -1.142 1.430 5.336 1.00 0.00 H new ATOM 0 HG12 VAL A2070 -0.954 3.197 5.246 1.00 0.00 H new ATOM 0 HG13 VAL A2070 -2.526 2.450 4.877 1.00 0.00 H new ATOM 0 HG21 VAL A2070 -1.290 0.075 3.328 1.00 0.00 H new ATOM 0 HG22 VAL A2070 -2.692 0.978 2.707 1.00 0.00 H new ATOM 0 HG23 VAL A2070 -1.225 0.820 1.713 1.00 0.00 H new ATOM 680 N ASP A2071 -3.551 3.080 1.337 1.00 0.00 N ATOM 681 CA ASP A2071 -4.997 3.034 1.112 1.00 0.00 C ATOM 682 C ASP A2071 -5.705 2.147 2.153 1.00 0.00 C ATOM 683 O ASP A2071 -5.300 0.993 2.388 1.00 0.00 O ATOM 684 CB ASP A2071 -5.309 2.539 -0.306 1.00 0.00 C ATOM 685 CG ASP A2071 -6.769 2.174 -0.496 1.00 0.00 C ATOM 686 OD1 ASP A2071 -7.643 3.073 -0.532 1.00 0.00 O ATOM 687 OD2 ASP A2071 -7.060 0.975 -0.608 1.00 0.00 O ATOM 0 H ASP A2071 -3.004 2.674 0.578 1.00 0.00 H new ATOM 0 HA ASP A2071 -5.377 4.050 1.223 1.00 0.00 H new ATOM 0 HB2 ASP A2071 -5.037 3.313 -1.024 1.00 0.00 H new ATOM 0 HB3 ASP A2071 -4.691 1.669 -0.526 1.00 0.00 H new ATOM 692 N PRO A2072 -6.765 2.682 2.804 1.00 0.00 N ATOM 693 CA PRO A2072 -7.536 1.955 3.819 1.00 0.00 C ATOM 694 C PRO A2072 -8.214 0.687 3.283 1.00 0.00 C ATOM 695 O PRO A2072 -8.386 -0.271 4.022 1.00 0.00 O ATOM 696 CB PRO A2072 -8.601 2.961 4.273 1.00 0.00 C ATOM 697 CG PRO A2072 -8.064 4.289 3.881 1.00 0.00 C ATOM 698 CD PRO A2072 -7.276 4.062 2.629 1.00 0.00 C ATOM 0 HA PRO A2072 -6.881 1.607 4.618 1.00 0.00 H new ATOM 0 HB2 PRO A2072 -9.560 2.765 3.793 1.00 0.00 H new ATOM 0 HB3 PRO A2072 -8.766 2.903 5.349 1.00 0.00 H new ATOM 0 HG2 PRO A2072 -8.871 5.001 3.710 1.00 0.00 H new ATOM 0 HG3 PRO A2072 -7.435 4.703 4.669 1.00 0.00 H new ATOM 0 HD2 PRO A2072 -7.898 4.152 1.738 1.00 0.00 H new ATOM 0 HD3 PRO A2072 -6.465 4.783 2.526 1.00 0.00 H new ATOM 706 N ARG A2073 -8.580 0.673 2.009 1.00 0.00 N ATOM 707 CA ARG A2073 -9.240 -0.496 1.434 1.00 0.00 C ATOM 708 C ARG A2073 -8.251 -1.649 1.354 1.00 0.00 C ATOM 709 O ARG A2073 -8.575 -2.784 1.710 1.00 0.00 O ATOM 710 CB ARG A2073 -9.817 -0.188 0.051 1.00 0.00 C ATOM 711 CG ARG A2073 -10.463 -1.383 -0.626 1.00 0.00 C ATOM 712 CD ARG A2073 -10.850 -1.065 -2.048 1.00 0.00 C ATOM 713 NE ARG A2073 -11.394 -2.230 -2.753 1.00 0.00 N ATOM 714 CZ ARG A2073 -11.544 -2.323 -4.077 1.00 0.00 C ATOM 715 NH1 ARG A2073 -11.156 -1.329 -4.876 1.00 0.00 N ATOM 716 NH2 ARG A2073 -12.073 -3.419 -4.600 1.00 0.00 N ATOM 0 H ARG A2073 -8.435 1.446 1.359 1.00 0.00 H new ATOM 0 HA ARG A2073 -10.072 -0.776 2.080 1.00 0.00 H new ATOM 0 HB2 ARG A2073 -10.556 0.607 0.146 1.00 0.00 H new ATOM 0 HB3 ARG A2073 -9.020 0.192 -0.588 1.00 0.00 H new ATOM 0 HG2 ARG A2073 -9.773 -2.227 -0.615 1.00 0.00 H new ATOM 0 HG3 ARG A2073 -11.347 -1.687 -0.066 1.00 0.00 H new ATOM 0 HD2 ARG A2073 -11.590 -0.264 -2.050 1.00 0.00 H new ATOM 0 HD3 ARG A2073 -9.977 -0.694 -2.585 1.00 0.00 H new ATOM 0 HE ARG A2073 -11.680 -3.031 -2.189 1.00 0.00 H new ATOM 0 HH11 ARG A2073 -10.740 -0.487 -4.478 1.00 0.00 H new ATOM 0 HH12 ARG A2073 -11.275 -1.410 -5.886 1.00 0.00 H new ATOM 0 HH21 ARG A2073 -12.363 -4.185 -3.992 1.00 0.00 H new ATOM 0 HH22 ARG A2073 -12.190 -3.497 -5.610 1.00 0.00 H new ATOM 730 N PHE A2074 -7.047 -1.339 0.910 1.00 0.00 N ATOM 731 CA PHE A2074 -5.962 -2.299 0.816 1.00 0.00 C ATOM 732 C PHE A2074 -5.695 -2.963 2.167 1.00 0.00 C ATOM 733 O PHE A2074 -5.618 -4.198 2.261 1.00 0.00 O ATOM 734 CB PHE A2074 -4.694 -1.609 0.282 1.00 0.00 C ATOM 735 CG PHE A2074 -3.495 -2.510 0.161 1.00 0.00 C ATOM 736 CD1 PHE A2074 -3.385 -3.404 -0.889 1.00 0.00 C ATOM 737 CD2 PHE A2074 -2.475 -2.452 1.097 1.00 0.00 C ATOM 738 CE1 PHE A2074 -2.284 -4.229 -1.004 1.00 0.00 C ATOM 739 CE2 PHE A2074 -1.374 -3.273 0.991 1.00 0.00 C ATOM 740 CZ PHE A2074 -1.278 -4.162 -0.061 1.00 0.00 C ATOM 0 H PHE A2074 -6.792 -0.401 0.600 1.00 0.00 H new ATOM 0 HA PHE A2074 -6.254 -3.083 0.117 1.00 0.00 H new ATOM 0 HB2 PHE A2074 -4.913 -1.183 -0.697 1.00 0.00 H new ATOM 0 HB3 PHE A2074 -4.443 -0.778 0.942 1.00 0.00 H new ATOM 0 HD1 PHE A2074 -4.171 -3.457 -1.628 1.00 0.00 H new ATOM 0 HD2 PHE A2074 -2.544 -1.755 1.919 1.00 0.00 H new ATOM 0 HE1 PHE A2074 -2.210 -4.923 -1.828 1.00 0.00 H new ATOM 0 HE2 PHE A2074 -0.587 -3.221 1.729 1.00 0.00 H new ATOM 0 HZ PHE A2074 -0.415 -4.806 -0.146 1.00 0.00 H new ATOM 750 N LEU A2075 -5.591 -2.159 3.207 1.00 0.00 N ATOM 751 CA LEU A2075 -5.348 -2.690 4.528 1.00 0.00 C ATOM 752 C LEU A2075 -6.577 -3.385 5.120 1.00 0.00 C ATOM 753 O LEU A2075 -6.452 -4.286 5.947 1.00 0.00 O ATOM 754 CB LEU A2075 -4.714 -1.648 5.459 1.00 0.00 C ATOM 755 CG LEU A2075 -5.399 -0.310 5.627 1.00 0.00 C ATOM 756 CD1 LEU A2075 -6.523 -0.367 6.660 1.00 0.00 C ATOM 757 CD2 LEU A2075 -4.368 0.716 5.985 1.00 0.00 C ATOM 0 H LEU A2075 -5.671 -1.143 3.161 1.00 0.00 H new ATOM 0 HA LEU A2075 -4.604 -3.480 4.423 1.00 0.00 H new ATOM 0 HB2 LEU A2075 -4.624 -2.099 6.447 1.00 0.00 H new ATOM 0 HB3 LEU A2075 -3.702 -1.458 5.102 1.00 0.00 H new ATOM 0 HG LEU A2075 -5.874 -0.033 4.686 1.00 0.00 H new ATOM 0 HD11 LEU A2075 -6.987 0.616 6.748 1.00 0.00 H new ATOM 0 HD12 LEU A2075 -7.271 -1.094 6.344 1.00 0.00 H new ATOM 0 HD13 LEU A2075 -6.115 -0.663 7.626 1.00 0.00 H new ATOM 0 HD21 LEU A2075 -4.848 1.687 6.109 1.00 0.00 H new ATOM 0 HD22 LEU A2075 -3.879 0.431 6.917 1.00 0.00 H new ATOM 0 HD23 LEU A2075 -3.625 0.778 5.190 1.00 0.00 H new ATOM 769 N ALA A2076 -7.762 -2.992 4.653 1.00 0.00 N ATOM 770 CA ALA A2076 -9.013 -3.599 5.094 1.00 0.00 C ATOM 771 C ALA A2076 -9.078 -5.064 4.695 1.00 0.00 C ATOM 772 O ALA A2076 -9.644 -5.873 5.410 1.00 0.00 O ATOM 773 CB ALA A2076 -10.219 -2.845 4.549 1.00 0.00 C ATOM 0 H ALA A2076 -7.879 -2.249 3.964 1.00 0.00 H new ATOM 0 HA ALA A2076 -9.040 -3.537 6.182 1.00 0.00 H new ATOM 0 HB1 ALA A2076 -11.135 -3.323 4.896 1.00 0.00 H new ATOM 0 HB2 ALA A2076 -10.193 -1.814 4.901 1.00 0.00 H new ATOM 0 HB3 ALA A2076 -10.194 -2.858 3.459 1.00 0.00 H new ATOM 779 N TYR A2077 -8.471 -5.412 3.565 1.00 0.00 N ATOM 780 CA TYR A2077 -8.433 -6.806 3.136 1.00 0.00 C ATOM 781 C TYR A2077 -7.540 -7.627 4.052 1.00 0.00 C ATOM 782 O TYR A2077 -7.796 -8.805 4.293 1.00 0.00 O ATOM 783 CB TYR A2077 -8.051 -6.963 1.661 1.00 0.00 C ATOM 784 CG TYR A2077 -9.104 -6.408 0.726 1.00 0.00 C ATOM 785 CD1 TYR A2077 -10.382 -6.960 0.691 1.00 0.00 C ATOM 786 CD2 TYR A2077 -8.836 -5.333 -0.102 1.00 0.00 C ATOM 787 CE1 TYR A2077 -11.358 -6.453 -0.140 1.00 0.00 C ATOM 788 CE2 TYR A2077 -9.807 -4.824 -0.942 1.00 0.00 C ATOM 789 CZ TYR A2077 -11.066 -5.385 -0.955 1.00 0.00 C ATOM 790 OH TYR A2077 -12.046 -4.856 -1.775 1.00 0.00 O ATOM 0 H TYR A2077 -8.004 -4.758 2.937 1.00 0.00 H new ATOM 0 HA TYR A2077 -9.447 -7.197 3.219 1.00 0.00 H new ATOM 0 HB2 TYR A2077 -7.104 -6.455 1.478 1.00 0.00 H new ATOM 0 HB3 TYR A2077 -7.894 -8.019 1.440 1.00 0.00 H new ATOM 0 HD1 TYR A2077 -10.613 -7.802 1.327 1.00 0.00 H new ATOM 0 HD2 TYR A2077 -7.853 -4.885 -0.092 1.00 0.00 H new ATOM 0 HE1 TYR A2077 -12.345 -6.892 -0.151 1.00 0.00 H new ATOM 0 HE2 TYR A2077 -9.580 -3.988 -1.587 1.00 0.00 H new ATOM 0 HH TYR A2077 -12.924 -4.982 -1.359 1.00 0.00 H new ATOM 800 N MET A2078 -6.505 -6.990 4.577 1.00 0.00 N ATOM 801 CA MET A2078 -5.616 -7.628 5.540 1.00 0.00 C ATOM 802 C MET A2078 -6.312 -7.754 6.894 1.00 0.00 C ATOM 803 O MET A2078 -6.087 -8.708 7.629 1.00 0.00 O ATOM 804 CB MET A2078 -4.295 -6.859 5.675 1.00 0.00 C ATOM 805 CG MET A2078 -3.414 -6.916 4.436 1.00 0.00 C ATOM 806 SD MET A2078 -1.895 -5.949 4.604 1.00 0.00 S ATOM 807 CE MET A2078 -1.074 -6.361 3.061 1.00 0.00 C ATOM 0 H MET A2078 -6.258 -6.026 4.352 1.00 0.00 H new ATOM 0 HA MET A2078 -5.377 -8.627 5.174 1.00 0.00 H new ATOM 0 HB2 MET A2078 -4.516 -5.816 5.903 1.00 0.00 H new ATOM 0 HB3 MET A2078 -3.739 -7.260 6.522 1.00 0.00 H new ATOM 0 HG2 MET A2078 -3.156 -7.954 4.228 1.00 0.00 H new ATOM 0 HG3 MET A2078 -3.978 -6.550 3.578 1.00 0.00 H new ATOM 0 HE1 MET A2078 -0.117 -5.842 3.008 1.00 0.00 H new ATOM 0 HE2 MET A2078 -0.907 -7.437 3.014 1.00 0.00 H new ATOM 0 HE3 MET A2078 -1.700 -6.054 2.223 1.00 0.00 H new