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 180:sc= 0.00281 USER MOD Single : A2040 ASN : amide:sc= 1.99 K(o=2,f=-8.9!) USER MOD Single : A2041 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A2045 THR OG1 : rot -17:sc= 1.15 USER MOD Single : A2060 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A2063 GLN :FLIP amide:sc= 0 F(o=-1,f=0) USER MOD Single : A2065 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A2077 TYR OH : rot 180:sc= 0 USER MOD Single : A2078 MET CE :methyl -164:sc= -0.0606 (180deg=-0.445) USER MOD ----------------------------------------------------------------- ATOM 60 N LEU A2032 8.126 -6.359 -2.611 1.00 0.00 N ATOM 61 CA LEU A2032 8.610 -5.078 -3.121 1.00 0.00 C ATOM 62 C LEU A2032 8.124 -4.732 -4.551 1.00 0.00 C ATOM 63 O LEU A2032 8.436 -3.645 -5.054 1.00 0.00 O ATOM 64 CB LEU A2032 10.139 -4.974 -3.016 1.00 0.00 C ATOM 65 CG LEU A2032 10.730 -5.125 -1.612 1.00 0.00 C ATOM 66 CD1 LEU A2032 12.238 -5.080 -1.670 1.00 0.00 C ATOM 67 CD2 LEU A2032 10.205 -4.046 -0.683 1.00 0.00 C ATOM 0 HA LEU A2032 8.160 -4.326 -2.472 1.00 0.00 H new ATOM 0 HB2 LEU A2032 10.580 -5.737 -3.657 1.00 0.00 H new ATOM 0 HB3 LEU A2032 10.445 -4.007 -3.415 1.00 0.00 H new ATOM 0 HG LEU A2032 10.422 -6.093 -1.216 1.00 0.00 H new ATOM 0 HD11 LEU A2032 12.644 -5.189 -0.664 1.00 0.00 H new ATOM 0 HD12 LEU A2032 12.602 -5.893 -2.298 1.00 0.00 H new ATOM 0 HD13 LEU A2032 12.558 -4.126 -2.089 1.00 0.00 H new ATOM 0 HD21 LEU A2032 10.640 -4.176 0.308 1.00 0.00 H new ATOM 0 HD22 LEU A2032 10.478 -3.066 -1.073 1.00 0.00 H new ATOM 0 HD23 LEU A2032 9.120 -4.121 -0.615 1.00 0.00 H new ATOM 79 N GLU A2033 7.340 -5.605 -5.193 1.00 0.00 N ATOM 80 CA GLU A2033 6.873 -5.312 -6.564 1.00 0.00 C ATOM 81 C GLU A2033 5.451 -4.778 -6.579 1.00 0.00 C ATOM 82 O GLU A2033 5.031 -4.156 -7.553 1.00 0.00 O ATOM 83 CB GLU A2033 6.904 -6.553 -7.455 1.00 0.00 C ATOM 84 CG GLU A2033 8.264 -7.167 -7.675 1.00 0.00 C ATOM 85 CD GLU A2033 8.196 -8.283 -8.683 1.00 0.00 C ATOM 86 OE1 GLU A2033 7.773 -9.393 -8.329 1.00 0.00 O ATOM 87 OE2 GLU A2033 8.530 -8.059 -9.870 1.00 0.00 O ATOM 0 H GLU A2033 7.021 -6.493 -4.807 1.00 0.00 H new ATOM 0 HA GLU A2033 7.560 -4.557 -6.947 1.00 0.00 H new ATOM 0 HB2 GLU A2033 6.251 -7.308 -7.017 1.00 0.00 H new ATOM 0 HB3 GLU A2033 6.483 -6.291 -8.426 1.00 0.00 H new ATOM 0 HG2 GLU A2033 8.960 -6.403 -8.020 1.00 0.00 H new ATOM 0 HG3 GLU A2033 8.652 -7.549 -6.730 1.00 0.00 H new ATOM 94 N THR A2034 4.738 -4.985 -5.505 1.00 0.00 N ATOM 95 CA THR A2034 3.356 -4.569 -5.399 1.00 0.00 C ATOM 96 C THR A2034 3.212 -3.055 -5.440 1.00 0.00 C ATOM 97 O THR A2034 4.010 -2.321 -4.829 1.00 0.00 O ATOM 98 CB THR A2034 2.771 -5.087 -4.089 1.00 0.00 C ATOM 99 OG1 THR A2034 3.066 -6.459 -3.986 1.00 0.00 O ATOM 100 CG2 THR A2034 1.265 -4.905 -4.018 1.00 0.00 C ATOM 0 H THR A2034 5.097 -5.449 -4.671 1.00 0.00 H new ATOM 0 HA THR A2034 2.819 -4.983 -6.253 1.00 0.00 H new ATOM 0 HB THR A2034 3.212 -4.517 -3.272 1.00 0.00 H new ATOM 0 HG1 THR A2034 2.699 -6.811 -3.148 1.00 0.00 H new ATOM 0 HG21 THR A2034 0.897 -5.289 -3.067 1.00 0.00 H new ATOM 0 HG22 THR A2034 1.022 -3.846 -4.100 1.00 0.00 H new ATOM 0 HG23 THR A2034 0.794 -5.450 -4.836 1.00 0.00 H new ATOM 108 N ARG A2035 2.239 -2.606 -6.180 1.00 0.00 N ATOM 109 CA ARG A2035 1.885 -1.219 -6.222 1.00 0.00 C ATOM 110 C ARG A2035 0.986 -0.909 -5.044 1.00 0.00 C ATOM 111 O ARG A2035 -0.185 -1.301 -5.025 1.00 0.00 O ATOM 112 CB ARG A2035 1.190 -0.889 -7.538 1.00 0.00 C ATOM 113 CG ARG A2035 2.102 -0.976 -8.749 1.00 0.00 C ATOM 114 CD ARG A2035 3.168 0.094 -8.678 1.00 0.00 C ATOM 115 NE ARG A2035 4.085 0.059 -9.817 1.00 0.00 N ATOM 116 CZ ARG A2035 4.465 1.132 -10.517 1.00 0.00 C ATOM 117 NH1 ARG A2035 3.988 2.339 -10.214 1.00 0.00 N ATOM 118 NH2 ARG A2035 5.340 1.002 -11.497 1.00 0.00 N ATOM 0 H ARG A2035 1.664 -3.200 -6.777 1.00 0.00 H new ATOM 0 HA ARG A2035 2.784 -0.606 -6.159 1.00 0.00 H new ATOM 0 HB2 ARG A2035 0.351 -1.571 -7.676 1.00 0.00 H new ATOM 0 HB3 ARG A2035 0.776 0.118 -7.478 1.00 0.00 H new ATOM 0 HG2 ARG A2035 2.567 -1.961 -8.793 1.00 0.00 H new ATOM 0 HG3 ARG A2035 1.518 -0.858 -9.662 1.00 0.00 H new ATOM 0 HD2 ARG A2035 2.691 1.073 -8.632 1.00 0.00 H new ATOM 0 HD3 ARG A2035 3.737 -0.027 -7.756 1.00 0.00 H new ATOM 0 HE ARG A2035 4.460 -0.847 -10.096 1.00 0.00 H new ATOM 0 HH11 ARG A2035 3.329 2.448 -9.444 1.00 0.00 H new ATOM 0 HH12 ARG A2035 4.282 3.154 -10.753 1.00 0.00 H new ATOM 0 HH21 ARG A2035 5.725 0.084 -11.719 1.00 0.00 H new ATOM 0 HH22 ARG A2035 5.631 1.820 -12.032 1.00 0.00 H new ATOM 132 N ILE A2036 1.560 -0.290 -4.035 1.00 0.00 N ATOM 133 CA ILE A2036 0.831 0.072 -2.838 1.00 0.00 C ATOM 134 C ILE A2036 -0.114 1.238 -3.115 1.00 0.00 C ATOM 135 O ILE A2036 0.339 2.332 -3.460 1.00 0.00 O ATOM 136 CB ILE A2036 1.802 0.482 -1.696 1.00 0.00 C ATOM 137 CG1 ILE A2036 2.825 -0.621 -1.421 1.00 0.00 C ATOM 138 CG2 ILE A2036 1.044 0.837 -0.416 1.00 0.00 C ATOM 139 CD1 ILE A2036 2.225 -1.964 -1.042 1.00 0.00 C ATOM 0 H ILE A2036 2.544 -0.024 -4.021 1.00 0.00 H new ATOM 0 HA ILE A2036 0.258 -0.803 -2.530 1.00 0.00 H new ATOM 0 HB ILE A2036 2.336 1.372 -2.029 1.00 0.00 H new ATOM 0 HG12 ILE A2036 3.444 -0.753 -2.308 1.00 0.00 H new ATOM 0 HG13 ILE A2036 3.485 -0.294 -0.618 1.00 0.00 H new ATOM 0 HG21 ILE A2036 1.754 1.119 0.361 1.00 0.00 H new ATOM 0 HG22 ILE A2036 0.370 1.671 -0.612 1.00 0.00 H new ATOM 0 HG23 ILE A2036 0.466 -0.026 -0.084 1.00 0.00 H new ATOM 0 HD11 ILE A2036 3.025 -2.683 -0.866 1.00 0.00 H new ATOM 0 HD12 ILE A2036 1.630 -1.854 -0.135 1.00 0.00 H new ATOM 0 HD13 ILE A2036 1.589 -2.320 -1.852 1.00 0.00 H new ATOM 151 N PRO A2037 -1.434 1.023 -2.989 1.00 0.00 N ATOM 152 CA PRO A2037 -2.398 2.082 -3.155 1.00 0.00 C ATOM 153 C PRO A2037 -2.300 3.040 -1.991 1.00 0.00 C ATOM 154 O PRO A2037 -2.476 2.654 -0.819 1.00 0.00 O ATOM 155 CB PRO A2037 -3.764 1.385 -3.156 1.00 0.00 C ATOM 156 CG PRO A2037 -3.476 -0.072 -3.168 1.00 0.00 C ATOM 157 CD PRO A2037 -2.074 -0.245 -2.661 1.00 0.00 C ATOM 0 HA PRO A2037 -2.236 2.655 -4.068 1.00 0.00 H new ATOM 0 HB2 PRO A2037 -4.344 1.661 -2.276 1.00 0.00 H new ATOM 0 HB3 PRO A2037 -4.350 1.675 -4.028 1.00 0.00 H new ATOM 0 HG2 PRO A2037 -4.184 -0.610 -2.537 1.00 0.00 H new ATOM 0 HG3 PRO A2037 -3.575 -0.477 -4.175 1.00 0.00 H new ATOM 0 HD2 PRO A2037 -2.056 -0.438 -1.588 1.00 0.00 H new ATOM 0 HD3 PRO A2037 -1.573 -1.084 -3.144 1.00 0.00 H new ATOM 165 N VAL A2038 -1.985 4.249 -2.290 1.00 0.00 N ATOM 166 CA VAL A2038 -1.812 5.248 -1.283 1.00 0.00 C ATOM 167 C VAL A2038 -2.824 6.341 -1.469 1.00 0.00 C ATOM 168 O VAL A2038 -3.232 6.634 -2.595 1.00 0.00 O ATOM 169 CB VAL A2038 -0.374 5.838 -1.272 1.00 0.00 C ATOM 170 CG1 VAL A2038 0.639 4.788 -0.839 1.00 0.00 C ATOM 171 CG2 VAL A2038 -0.003 6.386 -2.641 1.00 0.00 C ATOM 0 H VAL A2038 -1.838 4.581 -3.243 1.00 0.00 H new ATOM 0 HA VAL A2038 -1.965 4.767 -0.317 1.00 0.00 H new ATOM 0 HB VAL A2038 -0.356 6.657 -0.553 1.00 0.00 H new ATOM 0 HG11 VAL A2038 1.638 5.224 -0.839 1.00 0.00 H new ATOM 0 HG12 VAL A2038 0.395 4.439 0.165 1.00 0.00 H new ATOM 0 HG13 VAL A2038 0.610 3.947 -1.532 1.00 0.00 H new ATOM 0 HG21 VAL A2038 1.007 6.793 -2.608 1.00 0.00 H new ATOM 0 HG22 VAL A2038 -0.047 5.584 -3.378 1.00 0.00 H new ATOM 0 HG23 VAL A2038 -0.703 7.174 -2.919 1.00 0.00 H new ATOM 181 N ILE A2039 -3.247 6.914 -0.395 1.00 0.00 N ATOM 182 CA ILE A2039 -4.204 7.971 -0.438 1.00 0.00 C ATOM 183 C ILE A2039 -3.648 9.196 0.269 1.00 0.00 C ATOM 184 O ILE A2039 -3.024 9.083 1.333 1.00 0.00 O ATOM 185 CB ILE A2039 -5.585 7.538 0.157 1.00 0.00 C ATOM 186 CG1 ILE A2039 -6.612 8.677 0.042 1.00 0.00 C ATOM 187 CG2 ILE A2039 -5.445 7.057 1.608 1.00 0.00 C ATOM 188 CD1 ILE A2039 -8.012 8.303 0.474 1.00 0.00 C ATOM 0 H ILE A2039 -2.938 6.663 0.544 1.00 0.00 H new ATOM 0 HA ILE A2039 -4.388 8.223 -1.482 1.00 0.00 H new ATOM 0 HB ILE A2039 -5.951 6.696 -0.430 1.00 0.00 H new ATOM 0 HG12 ILE A2039 -6.272 9.519 0.645 1.00 0.00 H new ATOM 0 HG13 ILE A2039 -6.643 9.018 -0.993 1.00 0.00 H new ATOM 0 HG21 ILE A2039 -6.423 6.764 1.990 1.00 0.00 H new ATOM 0 HG22 ILE A2039 -4.770 6.202 1.644 1.00 0.00 H new ATOM 0 HG23 ILE A2039 -5.042 7.863 2.221 1.00 0.00 H new ATOM 0 HD11 ILE A2039 -8.670 9.164 0.360 1.00 0.00 H new ATOM 0 HD12 ILE A2039 -8.377 7.483 -0.145 1.00 0.00 H new ATOM 0 HD13 ILE A2039 -7.999 7.991 1.518 1.00 0.00 H new ATOM 200 N ASN A2040 -3.793 10.337 -0.360 1.00 0.00 N ATOM 201 CA ASN A2040 -3.353 11.591 0.212 1.00 0.00 C ATOM 202 C ASN A2040 -4.257 11.922 1.366 1.00 0.00 C ATOM 203 O ASN A2040 -5.465 11.996 1.196 1.00 0.00 O ATOM 204 CB ASN A2040 -3.403 12.716 -0.825 1.00 0.00 C ATOM 205 CG ASN A2040 -2.840 14.027 -0.301 1.00 0.00 C ATOM 206 OD1 ASN A2040 -3.549 14.816 0.289 1.00 0.00 O ATOM 207 ND2 ASN A2040 -1.580 14.267 -0.516 1.00 0.00 N ATOM 0 H ASN A2040 -4.219 10.425 -1.283 1.00 0.00 H new ATOM 0 HA ASN A2040 -2.320 11.494 0.547 1.00 0.00 H new ATOM 0 HB2 ASN A2040 -2.843 12.413 -1.710 1.00 0.00 H new ATOM 0 HB3 ASN A2040 -4.436 12.869 -1.139 1.00 0.00 H new ATOM 0 HD21 ASN A2040 -1.163 15.137 -0.186 1.00 0.00 H new ATOM 0 HD22 ASN A2040 -1.009 13.585 -1.015 1.00 0.00 H new ATOM 214 N LYS A2041 -3.673 12.129 2.514 1.00 0.00 N ATOM 215 CA LYS A2041 -4.417 12.347 3.743 1.00 0.00 C ATOM 216 C LYS A2041 -5.177 13.668 3.751 1.00 0.00 C ATOM 217 O LYS A2041 -6.185 13.816 4.442 1.00 0.00 O ATOM 218 CB LYS A2041 -3.470 12.290 4.917 1.00 0.00 C ATOM 219 CG LYS A2041 -2.733 10.970 5.014 1.00 0.00 C ATOM 220 CD LYS A2041 -1.741 10.971 6.144 1.00 0.00 C ATOM 221 CE LYS A2041 -2.419 11.026 7.500 1.00 0.00 C ATOM 222 NZ LYS A2041 -1.436 11.048 8.590 1.00 0.00 N ATOM 0 H LYS A2041 -2.660 12.153 2.633 1.00 0.00 H new ATOM 0 HA LYS A2041 -5.163 11.556 3.816 1.00 0.00 H new ATOM 0 HB2 LYS A2041 -2.745 13.100 4.833 1.00 0.00 H new ATOM 0 HB3 LYS A2041 -4.029 12.457 5.837 1.00 0.00 H new ATOM 0 HG2 LYS A2041 -3.450 10.162 5.160 1.00 0.00 H new ATOM 0 HG3 LYS A2041 -2.216 10.772 4.075 1.00 0.00 H new ATOM 0 HD2 LYS A2041 -1.124 10.075 6.084 1.00 0.00 H new ATOM 0 HD3 LYS A2041 -1.073 11.826 6.038 1.00 0.00 H new ATOM 0 HE2 LYS A2041 -3.049 11.914 7.558 1.00 0.00 H new ATOM 0 HE3 LYS A2041 -3.074 10.163 7.616 1.00 0.00 H new ATOM 0 HZ1 LYS A2041 -1.931 11.086 9.504 1.00 0.00 H new ATOM 0 HZ2 LYS A2041 -0.852 10.189 8.548 1.00 0.00 H new ATOM 0 HZ3 LYS A2041 -0.827 11.885 8.492 1.00 0.00 H new ATOM 236 N VAL A2042 -4.706 14.614 2.984 1.00 0.00 N ATOM 237 CA VAL A2042 -5.303 15.931 2.957 1.00 0.00 C ATOM 238 C VAL A2042 -6.409 16.010 1.898 1.00 0.00 C ATOM 239 O VAL A2042 -7.563 16.283 2.215 1.00 0.00 O ATOM 240 CB VAL A2042 -4.225 17.019 2.685 1.00 0.00 C ATOM 241 CG1 VAL A2042 -4.828 18.414 2.710 1.00 0.00 C ATOM 242 CG2 VAL A2042 -3.084 16.915 3.688 1.00 0.00 C ATOM 0 H VAL A2042 -3.905 14.500 2.363 1.00 0.00 H new ATOM 0 HA VAL A2042 -5.747 16.115 3.935 1.00 0.00 H new ATOM 0 HB VAL A2042 -3.825 16.843 1.686 1.00 0.00 H new ATOM 0 HG11 VAL A2042 -4.048 19.151 2.517 1.00 0.00 H new ATOM 0 HG12 VAL A2042 -5.599 18.491 1.943 1.00 0.00 H new ATOM 0 HG13 VAL A2042 -5.270 18.602 3.689 1.00 0.00 H new ATOM 0 HG21 VAL A2042 -2.343 17.686 3.477 1.00 0.00 H new ATOM 0 HG22 VAL A2042 -3.473 17.052 4.697 1.00 0.00 H new ATOM 0 HG23 VAL A2042 -2.618 15.933 3.609 1.00 0.00 H new ATOM 252 N ASP A2043 -6.049 15.740 0.664 1.00 0.00 N ATOM 253 CA ASP A2043 -6.974 15.852 -0.468 1.00 0.00 C ATOM 254 C ASP A2043 -7.906 14.658 -0.560 1.00 0.00 C ATOM 255 O ASP A2043 -9.129 14.805 -0.685 1.00 0.00 O ATOM 256 CB ASP A2043 -6.191 15.978 -1.785 1.00 0.00 C ATOM 257 CG ASP A2043 -7.095 16.071 -3.003 1.00 0.00 C ATOM 258 OD1 ASP A2043 -7.491 15.011 -3.568 1.00 0.00 O ATOM 259 OD2 ASP A2043 -7.415 17.189 -3.425 1.00 0.00 O ATOM 0 H ASP A2043 -5.111 15.436 0.405 1.00 0.00 H new ATOM 0 HA ASP A2043 -7.576 16.746 -0.302 1.00 0.00 H new ATOM 0 HB2 ASP A2043 -5.556 16.863 -1.741 1.00 0.00 H new ATOM 0 HB3 ASP A2043 -5.531 15.117 -1.893 1.00 0.00 H new ATOM 264 N GLY A2044 -7.332 13.482 -0.466 1.00 0.00 N ATOM 265 CA GLY A2044 -8.088 12.278 -0.661 1.00 0.00 C ATOM 266 C GLY A2044 -7.741 11.619 -1.979 1.00 0.00 C ATOM 267 O GLY A2044 -8.450 10.725 -2.433 1.00 0.00 O ATOM 0 H GLY A2044 -6.344 13.338 -0.256 1.00 0.00 H new ATOM 0 HA2 GLY A2044 -7.891 11.586 0.157 1.00 0.00 H new ATOM 0 HA3 GLY A2044 -9.153 12.507 -0.636 1.00 0.00 H new ATOM 271 N THR A2045 -6.662 12.079 -2.599 1.00 0.00 N ATOM 272 CA THR A2045 -6.179 11.529 -3.856 1.00 0.00 C ATOM 273 C THR A2045 -5.713 10.077 -3.641 1.00 0.00 C ATOM 274 O THR A2045 -4.752 9.838 -2.905 1.00 0.00 O ATOM 275 CB THR A2045 -4.972 12.356 -4.366 1.00 0.00 C ATOM 276 OG1 THR A2045 -5.268 13.762 -4.297 1.00 0.00 O ATOM 277 CG2 THR A2045 -4.626 11.989 -5.807 1.00 0.00 C ATOM 0 H THR A2045 -6.095 12.848 -2.241 1.00 0.00 H new ATOM 0 HA THR A2045 -6.989 11.562 -4.585 1.00 0.00 H new ATOM 0 HB THR A2045 -4.118 12.127 -3.728 1.00 0.00 H new ATOM 0 HG1 THR A2045 -6.236 13.889 -4.208 1.00 0.00 H new ATOM 0 HG21 THR A2045 -3.776 12.584 -6.140 1.00 0.00 H new ATOM 0 HG22 THR A2045 -4.372 10.930 -5.862 1.00 0.00 H new ATOM 0 HG23 THR A2045 -5.483 12.190 -6.450 1.00 0.00 H new ATOM 285 N LEU A2046 -6.414 9.132 -4.228 1.00 0.00 N ATOM 286 CA LEU A2046 -6.048 7.734 -4.123 1.00 0.00 C ATOM 287 C LEU A2046 -5.273 7.326 -5.360 1.00 0.00 C ATOM 288 O LEU A2046 -5.726 7.537 -6.482 1.00 0.00 O ATOM 289 CB LEU A2046 -7.298 6.858 -3.978 1.00 0.00 C ATOM 290 CG LEU A2046 -7.065 5.344 -3.885 1.00 0.00 C ATOM 291 CD1 LEU A2046 -6.335 4.969 -2.601 1.00 0.00 C ATOM 292 CD2 LEU A2046 -8.379 4.595 -4.002 1.00 0.00 C ATOM 0 H LEU A2046 -7.248 9.307 -4.788 1.00 0.00 H new ATOM 0 HA LEU A2046 -5.427 7.595 -3.238 1.00 0.00 H new ATOM 0 HB2 LEU A2046 -7.836 7.176 -3.085 1.00 0.00 H new ATOM 0 HB3 LEU A2046 -7.951 7.051 -4.829 1.00 0.00 H new ATOM 0 HG LEU A2046 -6.427 5.052 -4.719 1.00 0.00 H new ATOM 0 HD11 LEU A2046 -6.187 3.890 -2.569 1.00 0.00 H new ATOM 0 HD12 LEU A2046 -5.367 5.469 -2.574 1.00 0.00 H new ATOM 0 HD13 LEU A2046 -6.928 5.280 -1.741 1.00 0.00 H new ATOM 0 HD21 LEU A2046 -8.194 3.523 -3.934 1.00 0.00 H new ATOM 0 HD22 LEU A2046 -9.045 4.900 -3.195 1.00 0.00 H new ATOM 0 HD23 LEU A2046 -8.843 4.823 -4.961 1.00 0.00 H new ATOM 304 N LEU A2047 -4.118 6.775 -5.161 1.00 0.00 N ATOM 305 CA LEU A2047 -3.286 6.330 -6.247 1.00 0.00 C ATOM 306 C LEU A2047 -3.341 4.832 -6.337 1.00 0.00 C ATOM 307 O LEU A2047 -3.093 4.138 -5.350 1.00 0.00 O ATOM 308 CB LEU A2047 -1.841 6.799 -6.058 1.00 0.00 C ATOM 309 CG LEU A2047 -1.639 8.311 -5.929 1.00 0.00 C ATOM 310 CD1 LEU A2047 -0.167 8.644 -5.774 1.00 0.00 C ATOM 311 CD2 LEU A2047 -2.231 9.045 -7.125 1.00 0.00 C ATOM 0 H LEU A2047 -3.718 6.618 -4.236 1.00 0.00 H new ATOM 0 HA LEU A2047 -3.659 6.763 -7.175 1.00 0.00 H new ATOM 0 HB2 LEU A2047 -1.438 6.321 -5.165 1.00 0.00 H new ATOM 0 HB3 LEU A2047 -1.251 6.444 -6.903 1.00 0.00 H new ATOM 0 HG LEU A2047 -2.164 8.645 -5.034 1.00 0.00 H new ATOM 0 HD11 LEU A2047 -0.046 9.723 -5.684 1.00 0.00 H new ATOM 0 HD12 LEU A2047 0.223 8.159 -4.879 1.00 0.00 H new ATOM 0 HD13 LEU A2047 0.380 8.289 -6.647 1.00 0.00 H new ATOM 0 HD21 LEU A2047 -2.074 10.117 -7.008 1.00 0.00 H new ATOM 0 HD22 LEU A2047 -1.744 8.704 -8.039 1.00 0.00 H new ATOM 0 HD23 LEU A2047 -3.300 8.839 -7.185 1.00 0.00 H new ATOM 323 N VAL A2048 -3.694 4.344 -7.498 1.00 0.00 N ATOM 324 CA VAL A2048 -3.798 2.923 -7.757 1.00 0.00 C ATOM 325 C VAL A2048 -3.045 2.582 -9.031 1.00 0.00 C ATOM 326 O VAL A2048 -2.587 3.488 -9.746 1.00 0.00 O ATOM 327 CB VAL A2048 -5.280 2.443 -7.874 1.00 0.00 C ATOM 328 CG1 VAL A2048 -5.994 2.550 -6.535 1.00 0.00 C ATOM 329 CG2 VAL A2048 -6.032 3.248 -8.932 1.00 0.00 C ATOM 0 H VAL A2048 -3.921 4.927 -8.304 1.00 0.00 H new ATOM 0 HA VAL A2048 -3.357 2.403 -6.907 1.00 0.00 H new ATOM 0 HB VAL A2048 -5.265 1.396 -8.178 1.00 0.00 H new ATOM 0 HG11 VAL A2048 -7.024 2.210 -6.644 1.00 0.00 H new ATOM 0 HG12 VAL A2048 -5.483 1.929 -5.799 1.00 0.00 H new ATOM 0 HG13 VAL A2048 -5.988 3.588 -6.201 1.00 0.00 H new ATOM 0 HG21 VAL A2048 -7.061 2.895 -8.994 1.00 0.00 H new ATOM 0 HG22 VAL A2048 -6.026 4.303 -8.658 1.00 0.00 H new ATOM 0 HG23 VAL A2048 -5.546 3.121 -9.899 1.00 0.00 H new ATOM 339 N GLY A2049 -2.904 1.297 -9.305 1.00 0.00 N ATOM 340 CA GLY A2049 -2.203 0.846 -10.487 1.00 0.00 C ATOM 341 C GLY A2049 -0.785 1.356 -10.547 1.00 0.00 C ATOM 342 O GLY A2049 -0.069 1.344 -9.548 1.00 0.00 O ATOM 0 H GLY A2049 -3.269 0.546 -8.719 1.00 0.00 H new ATOM 0 HA2 GLY A2049 -2.195 -0.244 -10.507 1.00 0.00 H new ATOM 0 HA3 GLY A2049 -2.743 1.177 -11.374 1.00 0.00 H new ATOM 346 N GLU A2050 -0.398 1.884 -11.685 1.00 0.00 N ATOM 347 CA GLU A2050 0.964 2.353 -11.868 1.00 0.00 C ATOM 348 C GLU A2050 1.131 3.805 -11.465 1.00 0.00 C ATOM 349 O GLU A2050 2.195 4.398 -11.659 1.00 0.00 O ATOM 350 CB GLU A2050 1.442 2.101 -13.277 1.00 0.00 C ATOM 351 CG GLU A2050 1.402 0.644 -13.655 1.00 0.00 C ATOM 352 CD GLU A2050 1.829 0.405 -15.060 1.00 0.00 C ATOM 353 OE1 GLU A2050 1.040 0.692 -15.993 1.00 0.00 O ATOM 354 OE2 GLU A2050 2.947 -0.098 -15.275 1.00 0.00 O ATOM 0 H GLU A2050 -1.002 2.001 -12.499 1.00 0.00 H new ATOM 0 HA GLU A2050 1.597 1.773 -11.196 1.00 0.00 H new ATOM 0 HB2 GLU A2050 0.824 2.669 -13.972 1.00 0.00 H new ATOM 0 HB3 GLU A2050 2.462 2.471 -13.381 1.00 0.00 H new ATOM 0 HG2 GLU A2050 2.048 0.080 -12.982 1.00 0.00 H new ATOM 0 HG3 GLU A2050 0.389 0.265 -13.517 1.00 0.00 H new ATOM 361 N ASP A2051 0.092 4.370 -10.918 1.00 0.00 N ATOM 362 CA ASP A2051 0.170 5.695 -10.344 1.00 0.00 C ATOM 363 C ASP A2051 0.488 5.559 -8.894 1.00 0.00 C ATOM 364 O ASP A2051 0.929 6.501 -8.241 1.00 0.00 O ATOM 365 CB ASP A2051 -1.122 6.452 -10.513 1.00 0.00 C ATOM 366 CG ASP A2051 -1.331 6.951 -11.908 1.00 0.00 C ATOM 367 OD1 ASP A2051 -0.726 7.978 -12.288 1.00 0.00 O ATOM 368 OD2 ASP A2051 -2.109 6.336 -12.661 1.00 0.00 O ATOM 0 H ASP A2051 -0.828 3.935 -10.855 1.00 0.00 H new ATOM 0 HA ASP A2051 0.948 6.258 -10.861 1.00 0.00 H new ATOM 0 HB2 ASP A2051 -1.954 5.805 -10.236 1.00 0.00 H new ATOM 0 HB3 ASP A2051 -1.133 7.298 -9.825 1.00 0.00 H new ATOM 373 N ALA A2052 0.254 4.375 -8.389 1.00 0.00 N ATOM 374 CA ALA A2052 0.593 4.046 -7.053 1.00 0.00 C ATOM 375 C ALA A2052 2.059 3.648 -7.049 1.00 0.00 C ATOM 376 O ALA A2052 2.530 3.049 -8.028 1.00 0.00 O ATOM 377 CB ALA A2052 -0.285 2.914 -6.564 1.00 0.00 C ATOM 0 H ALA A2052 -0.182 3.614 -8.909 1.00 0.00 H new ATOM 0 HA ALA A2052 0.435 4.891 -6.383 1.00 0.00 H new ATOM 0 HB1 ALA A2052 -0.020 2.666 -5.536 1.00 0.00 H new ATOM 0 HB2 ALA A2052 -1.330 3.220 -6.605 1.00 0.00 H new ATOM 0 HB3 ALA A2052 -0.138 2.040 -7.198 1.00 0.00 H new ATOM 383 N PRO A2053 2.816 3.998 -6.016 1.00 0.00 N ATOM 384 CA PRO A2053 4.237 3.693 -5.957 1.00 0.00 C ATOM 385 C PRO A2053 4.502 2.207 -5.778 1.00 0.00 C ATOM 386 O PRO A2053 3.729 1.487 -5.120 1.00 0.00 O ATOM 387 CB PRO A2053 4.733 4.460 -4.719 1.00 0.00 C ATOM 388 CG PRO A2053 3.617 5.374 -4.350 1.00 0.00 C ATOM 389 CD PRO A2053 2.368 4.707 -4.817 1.00 0.00 C ATOM 0 HA PRO A2053 4.740 3.975 -6.882 1.00 0.00 H new ATOM 0 HB2 PRO A2053 4.969 3.778 -3.902 1.00 0.00 H new ATOM 0 HB3 PRO A2053 5.642 5.019 -4.941 1.00 0.00 H new ATOM 0 HG2 PRO A2053 3.590 5.542 -3.273 1.00 0.00 H new ATOM 0 HG3 PRO A2053 3.739 6.349 -4.822 1.00 0.00 H new ATOM 0 HD2 PRO A2053 1.968 4.024 -4.067 1.00 0.00 H new ATOM 0 HD3 PRO A2053 1.583 5.428 -5.042 1.00 0.00 H new ATOM 397 N ARG A2054 5.578 1.738 -6.371 1.00 0.00 N ATOM 398 CA ARG A2054 5.990 0.394 -6.192 1.00 0.00 C ATOM 399 C ARG A2054 6.528 0.259 -4.773 1.00 0.00 C ATOM 400 O ARG A2054 7.203 1.144 -4.295 1.00 0.00 O ATOM 401 CB ARG A2054 7.055 0.026 -7.242 1.00 0.00 C ATOM 402 CG ARG A2054 7.646 -1.342 -7.039 1.00 0.00 C ATOM 403 CD ARG A2054 8.671 -1.710 -8.096 1.00 0.00 C ATOM 404 NE ARG A2054 9.383 -2.947 -7.725 1.00 0.00 N ATOM 405 CZ ARG A2054 9.924 -3.836 -8.572 1.00 0.00 C ATOM 406 NH1 ARG A2054 9.722 -3.750 -9.877 1.00 0.00 N ATOM 407 NH2 ARG A2054 10.660 -4.828 -8.099 1.00 0.00 N ATOM 0 H ARG A2054 6.179 2.288 -6.985 1.00 0.00 H new ATOM 0 HA ARG A2054 5.155 -0.294 -6.329 1.00 0.00 H new ATOM 0 HB2 ARG A2054 6.608 0.077 -8.235 1.00 0.00 H new ATOM 0 HB3 ARG A2054 7.854 0.767 -7.213 1.00 0.00 H new ATOM 0 HG2 ARG A2054 8.115 -1.387 -6.056 1.00 0.00 H new ATOM 0 HG3 ARG A2054 6.845 -2.082 -7.045 1.00 0.00 H new ATOM 0 HD2 ARG A2054 8.176 -1.844 -9.058 1.00 0.00 H new ATOM 0 HD3 ARG A2054 9.385 -0.896 -8.216 1.00 0.00 H new ATOM 0 HE ARG A2054 9.473 -3.146 -6.729 1.00 0.00 H new ATOM 0 HH11 ARG A2054 9.146 -2.998 -10.255 1.00 0.00 H new ATOM 0 HH12 ARG A2054 10.142 -4.436 -10.504 1.00 0.00 H new ATOM 0 HH21 ARG A2054 10.814 -4.915 -7.094 1.00 0.00 H new ATOM 0 HH22 ARG A2054 11.073 -5.506 -8.739 1.00 0.00 H new ATOM 421 N ARG A2055 6.196 -0.818 -4.108 1.00 0.00 N ATOM 422 CA ARG A2055 6.593 -1.073 -2.719 1.00 0.00 C ATOM 423 C ARG A2055 8.104 -0.860 -2.474 1.00 0.00 C ATOM 424 O ARG A2055 8.491 -0.410 -1.418 1.00 0.00 O ATOM 425 CB ARG A2055 6.140 -2.477 -2.333 1.00 0.00 C ATOM 426 CG ARG A2055 6.365 -2.899 -0.887 1.00 0.00 C ATOM 427 CD ARG A2055 5.721 -1.949 0.106 1.00 0.00 C ATOM 428 NE ARG A2055 5.453 -2.582 1.421 1.00 0.00 N ATOM 429 CZ ARG A2055 5.177 -1.905 2.550 1.00 0.00 C ATOM 430 NH1 ARG A2055 5.496 -0.629 2.650 1.00 0.00 N ATOM 431 NH2 ARG A2055 4.664 -2.534 3.607 1.00 0.00 N ATOM 0 H ARG A2055 5.631 -1.565 -4.512 1.00 0.00 H new ATOM 0 HA ARG A2055 6.101 -0.342 -2.077 1.00 0.00 H new ATOM 0 HB2 ARG A2055 5.075 -2.562 -2.550 1.00 0.00 H new ATOM 0 HB3 ARG A2055 6.654 -3.189 -2.978 1.00 0.00 H new ATOM 0 HG2 ARG A2055 5.963 -3.901 -0.738 1.00 0.00 H new ATOM 0 HG3 ARG A2055 7.436 -2.953 -0.691 1.00 0.00 H new ATOM 0 HD2 ARG A2055 6.371 -1.086 0.250 1.00 0.00 H new ATOM 0 HD3 ARG A2055 4.785 -1.577 -0.310 1.00 0.00 H new ATOM 0 HE ARG A2055 5.480 -3.600 1.472 1.00 0.00 H new ATOM 0 HH11 ARG A2055 5.952 -0.155 1.871 1.00 0.00 H new ATOM 0 HH12 ARG A2055 5.286 -0.116 3.507 1.00 0.00 H new ATOM 0 HH21 ARG A2055 4.478 -3.536 3.563 1.00 0.00 H new ATOM 0 HH22 ARG A2055 4.457 -2.013 4.460 1.00 0.00 H new ATOM 445 N ALA A2056 8.925 -1.146 -3.478 1.00 0.00 N ATOM 446 CA ALA A2056 10.371 -0.925 -3.395 1.00 0.00 C ATOM 447 C ALA A2056 10.721 0.564 -3.194 1.00 0.00 C ATOM 448 O ALA A2056 11.658 0.897 -2.477 1.00 0.00 O ATOM 449 CB ALA A2056 11.056 -1.451 -4.646 1.00 0.00 C ATOM 0 H ALA A2056 8.614 -1.535 -4.368 1.00 0.00 H new ATOM 0 HA ALA A2056 10.731 -1.470 -2.523 1.00 0.00 H new ATOM 0 HB1 ALA A2056 12.130 -1.281 -4.572 1.00 0.00 H new ATOM 0 HB2 ALA A2056 10.864 -2.519 -4.744 1.00 0.00 H new ATOM 0 HB3 ALA A2056 10.666 -0.931 -5.521 1.00 0.00 H new ATOM 455 N GLU A2057 9.951 1.451 -3.811 1.00 0.00 N ATOM 456 CA GLU A2057 10.230 2.885 -3.723 1.00 0.00 C ATOM 457 C GLU A2057 9.407 3.503 -2.606 1.00 0.00 C ATOM 458 O GLU A2057 9.709 4.588 -2.139 1.00 0.00 O ATOM 459 CB GLU A2057 9.899 3.594 -5.051 1.00 0.00 C ATOM 460 CG GLU A2057 8.411 3.640 -5.376 1.00 0.00 C ATOM 461 CD GLU A2057 8.084 4.268 -6.694 1.00 0.00 C ATOM 462 OE1 GLU A2057 8.105 5.502 -6.800 1.00 0.00 O ATOM 463 OE2 GLU A2057 7.776 3.539 -7.649 1.00 0.00 O ATOM 0 H GLU A2057 9.135 1.210 -4.374 1.00 0.00 H new ATOM 0 HA GLU A2057 11.292 3.012 -3.514 1.00 0.00 H new ATOM 0 HB2 GLU A2057 10.283 4.613 -5.012 1.00 0.00 H new ATOM 0 HB3 GLU A2057 10.422 3.087 -5.862 1.00 0.00 H new ATOM 0 HG2 GLU A2057 8.018 2.624 -5.364 1.00 0.00 H new ATOM 0 HG3 GLU A2057 7.896 4.190 -4.588 1.00 0.00 H new ATOM 470 N LEU A2058 8.386 2.776 -2.179 1.00 0.00 N ATOM 471 CA LEU A2058 7.406 3.241 -1.206 1.00 0.00 C ATOM 472 C LEU A2058 8.082 3.681 0.102 1.00 0.00 C ATOM 473 O LEU A2058 7.717 4.722 0.672 1.00 0.00 O ATOM 474 CB LEU A2058 6.322 2.133 -1.011 1.00 0.00 C ATOM 475 CG LEU A2058 5.032 2.447 -0.202 1.00 0.00 C ATOM 476 CD1 LEU A2058 5.285 2.548 1.286 1.00 0.00 C ATOM 477 CD2 LEU A2058 4.355 3.709 -0.722 1.00 0.00 C ATOM 0 H LEU A2058 8.211 1.826 -2.505 1.00 0.00 H new ATOM 0 HA LEU A2058 6.902 4.134 -1.577 1.00 0.00 H new ATOM 0 HB2 LEU A2058 6.012 1.804 -2.003 1.00 0.00 H new ATOM 0 HB3 LEU A2058 6.808 1.284 -0.531 1.00 0.00 H new ATOM 0 HG LEU A2058 4.359 1.603 -0.351 1.00 0.00 H new ATOM 0 HD11 LEU A2058 4.349 2.769 1.800 1.00 0.00 H new ATOM 0 HD12 LEU A2058 5.686 1.603 1.652 1.00 0.00 H new ATOM 0 HD13 LEU A2058 6.002 3.346 1.480 1.00 0.00 H new ATOM 0 HD21 LEU A2058 3.455 3.906 -0.139 1.00 0.00 H new ATOM 0 HD22 LEU A2058 5.039 4.553 -0.630 1.00 0.00 H new ATOM 0 HD23 LEU A2058 4.086 3.572 -1.769 1.00 0.00 H new ATOM 489 N GLU A2059 9.093 2.926 0.535 1.00 0.00 N ATOM 490 CA GLU A2059 9.840 3.254 1.751 1.00 0.00 C ATOM 491 C GLU A2059 10.506 4.631 1.634 1.00 0.00 C ATOM 492 O GLU A2059 10.474 5.445 2.562 1.00 0.00 O ATOM 493 CB GLU A2059 10.894 2.168 2.072 1.00 0.00 C ATOM 494 CG GLU A2059 11.903 1.884 0.962 1.00 0.00 C ATOM 495 CD GLU A2059 12.980 0.920 1.396 1.00 0.00 C ATOM 496 OE1 GLU A2059 13.962 1.359 2.029 1.00 0.00 O ATOM 497 OE2 GLU A2059 12.869 -0.302 1.123 1.00 0.00 O ATOM 0 H GLU A2059 9.414 2.082 0.061 1.00 0.00 H new ATOM 0 HA GLU A2059 9.127 3.287 2.575 1.00 0.00 H new ATOM 0 HB2 GLU A2059 11.439 2.469 2.967 1.00 0.00 H new ATOM 0 HB3 GLU A2059 10.374 1.241 2.312 1.00 0.00 H new ATOM 0 HG2 GLU A2059 11.381 1.476 0.096 1.00 0.00 H new ATOM 0 HG3 GLU A2059 12.363 2.820 0.645 1.00 0.00 H new ATOM 504 N MET A2060 11.058 4.893 0.473 1.00 0.00 N ATOM 505 CA MET A2060 11.758 6.128 0.208 1.00 0.00 C ATOM 506 C MET A2060 10.765 7.254 0.023 1.00 0.00 C ATOM 507 O MET A2060 10.951 8.361 0.545 1.00 0.00 O ATOM 508 CB MET A2060 12.609 6.002 -1.063 1.00 0.00 C ATOM 509 CG MET A2060 13.636 4.885 -1.032 1.00 0.00 C ATOM 510 SD MET A2060 14.567 4.761 -2.568 1.00 0.00 S ATOM 511 CE MET A2060 15.619 3.356 -2.200 1.00 0.00 C ATOM 0 H MET A2060 11.034 4.251 -0.320 1.00 0.00 H new ATOM 0 HA MET A2060 12.407 6.342 1.057 1.00 0.00 H new ATOM 0 HB2 MET A2060 11.946 5.844 -1.913 1.00 0.00 H new ATOM 0 HB3 MET A2060 13.125 6.947 -1.233 1.00 0.00 H new ATOM 0 HG2 MET A2060 14.326 5.053 -0.205 1.00 0.00 H new ATOM 0 HG3 MET A2060 13.132 3.938 -0.839 1.00 0.00 H new ATOM 0 HE1 MET A2060 16.261 3.148 -3.056 1.00 0.00 H new ATOM 0 HE2 MET A2060 16.236 3.581 -1.330 1.00 0.00 H new ATOM 0 HE3 MET A2060 15.000 2.483 -1.990 1.00 0.00 H new ATOM 521 N TRP A2061 9.699 6.932 -0.673 1.00 0.00 N ATOM 522 CA TRP A2061 8.682 7.871 -1.083 1.00 0.00 C ATOM 523 C TRP A2061 7.943 8.453 0.122 1.00 0.00 C ATOM 524 O TRP A2061 7.809 9.675 0.236 1.00 0.00 O ATOM 525 CB TRP A2061 7.717 7.173 -2.051 1.00 0.00 C ATOM 526 CG TRP A2061 6.779 8.084 -2.772 1.00 0.00 C ATOM 527 CD1 TRP A2061 7.093 8.934 -3.784 1.00 0.00 C ATOM 528 CD2 TRP A2061 5.376 8.216 -2.562 1.00 0.00 C ATOM 529 NE1 TRP A2061 5.975 9.593 -4.213 1.00 0.00 N ATOM 530 CE2 TRP A2061 4.906 9.172 -3.481 1.00 0.00 C ATOM 531 CE3 TRP A2061 4.471 7.622 -1.687 1.00 0.00 C ATOM 532 CZ2 TRP A2061 3.573 9.547 -3.548 1.00 0.00 C ATOM 533 CZ3 TRP A2061 3.149 7.993 -1.755 1.00 0.00 C ATOM 534 CH2 TRP A2061 2.712 8.946 -2.682 1.00 0.00 C ATOM 0 H TRP A2061 9.510 5.977 -0.979 1.00 0.00 H new ATOM 0 HA TRP A2061 9.154 8.710 -1.594 1.00 0.00 H new ATOM 0 HB2 TRP A2061 8.301 6.620 -2.787 1.00 0.00 H new ATOM 0 HB3 TRP A2061 7.132 6.441 -1.493 1.00 0.00 H new ATOM 0 HD1 TRP A2061 8.084 9.070 -4.191 1.00 0.00 H new ATOM 0 HE1 TRP A2061 5.946 10.287 -4.960 1.00 0.00 H new ATOM 0 HE3 TRP A2061 4.801 6.885 -0.970 1.00 0.00 H new ATOM 0 HZ2 TRP A2061 3.232 10.286 -4.258 1.00 0.00 H new ATOM 0 HZ3 TRP A2061 2.436 7.541 -1.082 1.00 0.00 H new ATOM 0 HH2 TRP A2061 1.665 9.211 -2.711 1.00 0.00 H new ATOM 545 N LEU A2062 7.505 7.586 1.038 1.00 0.00 N ATOM 546 CA LEU A2062 6.800 8.041 2.240 1.00 0.00 C ATOM 547 C LEU A2062 7.715 8.806 3.174 1.00 0.00 C ATOM 548 O LEU A2062 7.292 9.769 3.818 1.00 0.00 O ATOM 549 CB LEU A2062 6.129 6.896 2.999 1.00 0.00 C ATOM 550 CG LEU A2062 4.922 6.223 2.339 1.00 0.00 C ATOM 551 CD1 LEU A2062 4.309 5.218 3.296 1.00 0.00 C ATOM 552 CD2 LEU A2062 3.877 7.249 1.915 1.00 0.00 C ATOM 0 H LEU A2062 7.624 6.575 0.973 1.00 0.00 H new ATOM 0 HA LEU A2062 6.018 8.712 1.885 1.00 0.00 H new ATOM 0 HB2 LEU A2062 6.881 6.130 3.186 1.00 0.00 H new ATOM 0 HB3 LEU A2062 5.813 7.276 3.971 1.00 0.00 H new ATOM 0 HG LEU A2062 5.267 5.708 1.442 1.00 0.00 H new ATOM 0 HD11 LEU A2062 3.451 4.741 2.823 1.00 0.00 H new ATOM 0 HD12 LEU A2062 5.050 4.460 3.551 1.00 0.00 H new ATOM 0 HD13 LEU A2062 3.986 5.729 4.203 1.00 0.00 H new ATOM 0 HD21 LEU A2062 3.034 6.739 1.450 1.00 0.00 H new ATOM 0 HD22 LEU A2062 3.531 7.799 2.790 1.00 0.00 H new ATOM 0 HD23 LEU A2062 4.319 7.944 1.201 1.00 0.00 H new ATOM 564 N GLN A2063 8.974 8.404 3.226 1.00 0.00 N ATOM 565 CA GLN A2063 9.951 9.056 4.068 1.00 0.00 C ATOM 566 C GLN A2063 10.261 10.446 3.503 1.00 0.00 C ATOM 567 O GLN A2063 10.711 11.342 4.204 1.00 0.00 O ATOM 568 CB GLN A2063 11.213 8.219 4.118 1.00 0.00 C ATOM 569 CG GLN A2063 12.184 8.660 5.179 1.00 0.00 C ATOM 570 CD GLN A2063 13.471 7.862 5.199 1.00 0.00 C ATOM 571 OE1 GLN A2063 13.915 7.423 4.057 1.00 0.00 O flip ATOM 572 NE2 GLN A2063 14.079 7.674 6.246 1.00 0.00 N flip ATOM 0 H GLN A2063 9.342 7.620 2.687 1.00 0.00 H new ATOM 0 HA GLN A2063 9.556 9.162 5.078 1.00 0.00 H new ATOM 0 HB2 GLN A2063 10.942 7.178 4.295 1.00 0.00 H new ATOM 0 HB3 GLN A2063 11.705 8.260 3.146 1.00 0.00 H new ATOM 0 HG2 GLN A2063 12.422 9.712 5.025 1.00 0.00 H new ATOM 0 HG3 GLN A2063 11.703 8.581 6.154 1.00 0.00 H new ATOM 0 HE21 GLN A2063 13.704 8.031 7.125 1.00 0.00 H new ATOM 0 HE22 GLN A2063 14.960 7.160 6.239 1.00 0.00 H new ATOM 581 N GLY A2064 9.983 10.610 2.223 1.00 0.00 N ATOM 582 CA GLY A2064 10.172 11.881 1.559 1.00 0.00 C ATOM 583 C GLY A2064 9.049 12.866 1.863 1.00 0.00 C ATOM 584 O GLY A2064 9.074 14.002 1.386 1.00 0.00 O ATOM 0 H GLY A2064 9.623 9.870 1.620 1.00 0.00 H new ATOM 0 HA2 GLY A2064 11.124 12.312 1.869 1.00 0.00 H new ATOM 0 HA3 GLY A2064 10.230 11.721 0.482 1.00 0.00 H new ATOM 588 N HIS A2065 8.084 12.416 2.660 1.00 0.00 N ATOM 589 CA HIS A2065 6.926 13.193 3.113 1.00 0.00 C ATOM 590 C HIS A2065 6.026 13.655 1.964 1.00 0.00 C ATOM 591 O HIS A2065 6.107 14.802 1.527 1.00 0.00 O ATOM 592 CB HIS A2065 7.315 14.395 3.988 1.00 0.00 C ATOM 593 CG HIS A2065 8.105 14.068 5.216 1.00 0.00 C ATOM 594 ND1 HIS A2065 9.359 14.578 5.477 1.00 0.00 N ATOM 595 CD2 HIS A2065 7.784 13.307 6.283 1.00 0.00 C ATOM 596 CE1 HIS A2065 9.756 14.127 6.660 1.00 0.00 C ATOM 597 NE2 HIS A2065 8.832 13.342 7.202 1.00 0.00 N ATOM 0 H HIS A2065 8.084 11.463 3.024 1.00 0.00 H new ATOM 0 HA HIS A2065 6.355 12.498 3.728 1.00 0.00 H new ATOM 0 HB2 HIS A2065 7.892 15.093 3.381 1.00 0.00 H new ATOM 0 HB3 HIS A2065 6.404 14.913 4.290 1.00 0.00 H new ATOM 0 HD2 HIS A2065 6.862 12.758 6.406 1.00 0.00 H new ATOM 0 HE1 HIS A2065 10.703 14.366 7.120 1.00 0.00 H new ATOM 0 HE2 HIS A2065 8.879 12.865 8.102 1.00 0.00 H new ATOM 605 N PRO A2066 5.207 12.752 1.400 1.00 0.00 N ATOM 606 CA PRO A2066 4.261 13.114 0.365 1.00 0.00 C ATOM 607 C PRO A2066 2.848 13.396 0.937 1.00 0.00 C ATOM 608 O PRO A2066 1.965 13.874 0.223 1.00 0.00 O ATOM 609 CB PRO A2066 4.263 11.860 -0.505 1.00 0.00 C ATOM 610 CG PRO A2066 4.467 10.729 0.459 1.00 0.00 C ATOM 611 CD PRO A2066 5.202 11.296 1.657 1.00 0.00 C ATOM 0 HA PRO A2066 4.525 14.030 -0.164 1.00 0.00 H new ATOM 0 HB2 PRO A2066 3.324 11.753 -1.048 1.00 0.00 H new ATOM 0 HB3 PRO A2066 5.059 11.895 -1.249 1.00 0.00 H new ATOM 0 HG2 PRO A2066 3.511 10.301 0.760 1.00 0.00 H new ATOM 0 HG3 PRO A2066 5.043 9.927 -0.003 1.00 0.00 H new ATOM 0 HD2 PRO A2066 4.694 11.055 2.591 1.00 0.00 H new ATOM 0 HD3 PRO A2066 6.214 10.898 1.733 1.00 0.00 H new ATOM 619 N GLU A2067 2.674 13.102 2.239 1.00 0.00 N ATOM 620 CA GLU A2067 1.407 13.260 2.989 1.00 0.00 C ATOM 621 C GLU A2067 0.363 12.248 2.543 1.00 0.00 C ATOM 622 O GLU A2067 -0.854 12.454 2.655 1.00 0.00 O ATOM 623 CB GLU A2067 0.886 14.696 2.947 1.00 0.00 C ATOM 624 CG GLU A2067 1.901 15.694 3.469 1.00 0.00 C ATOM 625 CD GLU A2067 2.406 15.350 4.858 1.00 0.00 C ATOM 626 OE1 GLU A2067 1.716 15.647 5.857 1.00 0.00 O ATOM 627 OE2 GLU A2067 3.525 14.798 4.981 1.00 0.00 O ATOM 0 H GLU A2067 3.431 12.737 2.818 1.00 0.00 H new ATOM 0 HA GLU A2067 1.624 13.048 4.036 1.00 0.00 H new ATOM 0 HB2 GLU A2067 0.621 14.954 1.922 1.00 0.00 H new ATOM 0 HB3 GLU A2067 -0.026 14.766 3.539 1.00 0.00 H new ATOM 0 HG2 GLU A2067 2.746 15.739 2.782 1.00 0.00 H new ATOM 0 HG3 GLU A2067 1.451 16.687 3.487 1.00 0.00 H new ATOM 634 N PHE A2068 0.856 11.135 2.093 1.00 0.00 N ATOM 635 CA PHE A2068 0.035 10.011 1.697 1.00 0.00 C ATOM 636 C PHE A2068 0.135 8.909 2.736 1.00 0.00 C ATOM 637 O PHE A2068 1.129 8.821 3.465 1.00 0.00 O ATOM 638 CB PHE A2068 0.455 9.454 0.326 1.00 0.00 C ATOM 639 CG PHE A2068 0.065 10.282 -0.877 1.00 0.00 C ATOM 640 CD1 PHE A2068 0.668 11.489 -1.142 1.00 0.00 C ATOM 641 CD2 PHE A2068 -0.885 9.816 -1.766 1.00 0.00 C ATOM 642 CE1 PHE A2068 0.332 12.224 -2.262 1.00 0.00 C ATOM 643 CE2 PHE A2068 -1.233 10.542 -2.885 1.00 0.00 C ATOM 644 CZ PHE A2068 -0.622 11.749 -3.134 1.00 0.00 C ATOM 0 H PHE A2068 1.857 10.970 1.985 1.00 0.00 H new ATOM 0 HA PHE A2068 -0.993 10.364 1.621 1.00 0.00 H new ATOM 0 HB2 PHE A2068 1.538 9.333 0.322 1.00 0.00 H new ATOM 0 HB3 PHE A2068 0.023 8.460 0.213 1.00 0.00 H new ATOM 0 HD1 PHE A2068 1.417 11.869 -0.463 1.00 0.00 H new ATOM 0 HD2 PHE A2068 -1.363 8.866 -1.581 1.00 0.00 H new ATOM 0 HE1 PHE A2068 0.817 13.170 -2.454 1.00 0.00 H new ATOM 0 HE2 PHE A2068 -1.983 10.164 -3.564 1.00 0.00 H new ATOM 0 HZ PHE A2068 -0.889 12.322 -4.010 1.00 0.00 H new ATOM 654 N ALA A2069 -0.886 8.105 2.817 1.00 0.00 N ATOM 655 CA ALA A2069 -0.921 6.962 3.700 1.00 0.00 C ATOM 656 C ALA A2069 -1.399 5.767 2.908 1.00 0.00 C ATOM 657 O ALA A2069 -1.967 5.935 1.830 1.00 0.00 O ATOM 658 CB ALA A2069 -1.849 7.220 4.880 1.00 0.00 C ATOM 0 H ALA A2069 -1.735 8.223 2.264 1.00 0.00 H new ATOM 0 HA ALA A2069 0.076 6.774 4.099 1.00 0.00 H new ATOM 0 HB1 ALA A2069 -1.860 6.346 5.532 1.00 0.00 H new ATOM 0 HB2 ALA A2069 -1.494 8.086 5.439 1.00 0.00 H new ATOM 0 HB3 ALA A2069 -2.858 7.413 4.514 1.00 0.00 H new ATOM 664 N VAL A2070 -1.165 4.588 3.419 1.00 0.00 N ATOM 665 CA VAL A2070 -1.572 3.360 2.749 1.00 0.00 C ATOM 666 C VAL A2070 -3.102 3.165 2.834 1.00 0.00 C ATOM 667 O VAL A2070 -3.719 3.442 3.876 1.00 0.00 O ATOM 668 CB VAL A2070 -0.799 2.123 3.327 1.00 0.00 C ATOM 669 CG1 VAL A2070 -0.990 1.988 4.832 1.00 0.00 C ATOM 670 CG2 VAL A2070 -1.187 0.830 2.609 1.00 0.00 C ATOM 0 H VAL A2070 -0.689 4.441 4.309 1.00 0.00 H new ATOM 0 HA VAL A2070 -1.311 3.446 1.694 1.00 0.00 H new ATOM 0 HB VAL A2070 0.261 2.300 3.144 1.00 0.00 H new ATOM 0 HG11 VAL A2070 -0.439 1.120 5.192 1.00 0.00 H new ATOM 0 HG12 VAL A2070 -0.619 2.885 5.328 1.00 0.00 H new ATOM 0 HG13 VAL A2070 -2.050 1.863 5.055 1.00 0.00 H new ATOM 0 HG21 VAL A2070 -0.631 -0.005 3.037 1.00 0.00 H new ATOM 0 HG22 VAL A2070 -2.256 0.654 2.729 1.00 0.00 H new ATOM 0 HG23 VAL A2070 -0.951 0.918 1.549 1.00 0.00 H new ATOM 680 N ASP A2071 -3.700 2.741 1.735 1.00 0.00 N ATOM 681 CA ASP A2071 -5.137 2.499 1.650 1.00 0.00 C ATOM 682 C ASP A2071 -5.610 1.380 2.597 1.00 0.00 C ATOM 683 O ASP A2071 -5.043 0.276 2.607 1.00 0.00 O ATOM 684 CB ASP A2071 -5.535 2.189 0.210 1.00 0.00 C ATOM 685 CG ASP A2071 -6.912 1.593 0.090 1.00 0.00 C ATOM 686 OD1 ASP A2071 -7.925 2.290 0.303 1.00 0.00 O ATOM 687 OD2 ASP A2071 -7.004 0.410 -0.233 1.00 0.00 O ATOM 0 H ASP A2071 -3.201 2.552 0.866 1.00 0.00 H new ATOM 0 HA ASP A2071 -5.635 3.413 1.974 1.00 0.00 H new ATOM 0 HB2 ASP A2071 -5.491 3.106 -0.378 1.00 0.00 H new ATOM 0 HB3 ASP A2071 -4.809 1.499 -0.220 1.00 0.00 H new ATOM 692 N PRO A2072 -6.650 1.659 3.423 1.00 0.00 N ATOM 693 CA PRO A2072 -7.225 0.682 4.370 1.00 0.00 C ATOM 694 C PRO A2072 -7.830 -0.556 3.695 1.00 0.00 C ATOM 695 O PRO A2072 -7.940 -1.619 4.312 1.00 0.00 O ATOM 696 CB PRO A2072 -8.325 1.472 5.087 1.00 0.00 C ATOM 697 CG PRO A2072 -7.951 2.893 4.897 1.00 0.00 C ATOM 698 CD PRO A2072 -7.324 2.968 3.541 1.00 0.00 C ATOM 0 HA PRO A2072 -6.451 0.286 5.027 1.00 0.00 H new ATOM 0 HB2 PRO A2072 -9.306 1.260 4.662 1.00 0.00 H new ATOM 0 HB3 PRO A2072 -8.373 1.213 6.145 1.00 0.00 H new ATOM 0 HG2 PRO A2072 -8.826 3.540 4.960 1.00 0.00 H new ATOM 0 HG3 PRO A2072 -7.255 3.221 5.669 1.00 0.00 H new ATOM 0 HD2 PRO A2072 -8.068 3.112 2.758 1.00 0.00 H new ATOM 0 HD3 PRO A2072 -6.618 3.795 3.466 1.00 0.00 H new ATOM 706 N ARG A2073 -8.227 -0.436 2.446 1.00 0.00 N ATOM 707 CA ARG A2073 -8.777 -1.578 1.740 1.00 0.00 C ATOM 708 C ARG A2073 -7.645 -2.533 1.399 1.00 0.00 C ATOM 709 O ARG A2073 -7.787 -3.758 1.507 1.00 0.00 O ATOM 710 CB ARG A2073 -9.547 -1.132 0.497 1.00 0.00 C ATOM 711 CG ARG A2073 -10.188 -2.257 -0.300 1.00 0.00 C ATOM 712 CD ARG A2073 -10.993 -1.691 -1.452 1.00 0.00 C ATOM 713 NE ARG A2073 -12.053 -0.785 -0.971 1.00 0.00 N ATOM 714 CZ ARG A2073 -12.434 0.343 -1.588 1.00 0.00 C ATOM 715 NH1 ARG A2073 -11.954 0.642 -2.789 1.00 0.00 N ATOM 716 NH2 ARG A2073 -13.327 1.138 -1.025 1.00 0.00 N ATOM 0 H ARG A2073 -8.181 0.426 1.903 1.00 0.00 H new ATOM 0 HA ARG A2073 -9.493 -2.098 2.376 1.00 0.00 H new ATOM 0 HB2 ARG A2073 -10.326 -0.433 0.802 1.00 0.00 H new ATOM 0 HB3 ARG A2073 -8.867 -0.586 -0.157 1.00 0.00 H new ATOM 0 HG2 ARG A2073 -9.417 -2.928 -0.680 1.00 0.00 H new ATOM 0 HG3 ARG A2073 -10.834 -2.849 0.348 1.00 0.00 H new ATOM 0 HD2 ARG A2073 -10.332 -1.152 -2.131 1.00 0.00 H new ATOM 0 HD3 ARG A2073 -11.439 -2.506 -2.022 1.00 0.00 H new ATOM 0 HE ARG A2073 -12.531 -1.035 -0.105 1.00 0.00 H new ATOM 0 HH11 ARG A2073 -11.293 0.013 -3.245 1.00 0.00 H new ATOM 0 HH12 ARG A2073 -12.246 1.501 -3.256 1.00 0.00 H new ATOM 0 HH21 ARG A2073 -13.728 0.894 -0.119 1.00 0.00 H new ATOM 0 HH22 ARG A2073 -13.615 1.996 -1.496 1.00 0.00 H new ATOM 730 N PHE A2074 -6.508 -1.965 1.043 1.00 0.00 N ATOM 731 CA PHE A2074 -5.319 -2.739 0.789 1.00 0.00 C ATOM 732 C PHE A2074 -4.818 -3.360 2.087 1.00 0.00 C ATOM 733 O PHE A2074 -4.311 -4.475 2.091 1.00 0.00 O ATOM 734 CB PHE A2074 -4.227 -1.892 0.138 1.00 0.00 C ATOM 735 CG PHE A2074 -3.005 -2.684 -0.228 1.00 0.00 C ATOM 736 CD1 PHE A2074 -3.009 -3.501 -1.348 1.00 0.00 C ATOM 737 CD2 PHE A2074 -1.866 -2.634 0.555 1.00 0.00 C ATOM 738 CE1 PHE A2074 -1.899 -4.246 -1.680 1.00 0.00 C ATOM 739 CE2 PHE A2074 -0.756 -3.377 0.229 1.00 0.00 C ATOM 740 CZ PHE A2074 -0.772 -4.185 -0.889 1.00 0.00 C ATOM 0 H PHE A2074 -6.388 -0.959 0.924 1.00 0.00 H new ATOM 0 HA PHE A2074 -5.573 -3.535 0.089 1.00 0.00 H new ATOM 0 HB2 PHE A2074 -4.628 -1.420 -0.759 1.00 0.00 H new ATOM 0 HB3 PHE A2074 -3.942 -1.091 0.820 1.00 0.00 H new ATOM 0 HD1 PHE A2074 -3.892 -3.554 -1.967 1.00 0.00 H new ATOM 0 HD2 PHE A2074 -1.848 -2.004 1.432 1.00 0.00 H new ATOM 0 HE1 PHE A2074 -1.912 -4.876 -2.557 1.00 0.00 H new ATOM 0 HE2 PHE A2074 0.128 -3.328 0.848 1.00 0.00 H new ATOM 0 HZ PHE A2074 0.099 -4.770 -1.145 1.00 0.00 H new ATOM 750 N LEU A2075 -4.972 -2.638 3.189 1.00 0.00 N ATOM 751 CA LEU A2075 -4.616 -3.176 4.500 1.00 0.00 C ATOM 752 C LEU A2075 -5.444 -4.416 4.799 1.00 0.00 C ATOM 753 O LEU A2075 -4.913 -5.435 5.227 1.00 0.00 O ATOM 754 CB LEU A2075 -4.782 -2.130 5.611 1.00 0.00 C ATOM 755 CG LEU A2075 -3.827 -0.930 5.566 1.00 0.00 C ATOM 756 CD1 LEU A2075 -4.127 0.037 6.703 1.00 0.00 C ATOM 757 CD2 LEU A2075 -2.378 -1.402 5.641 1.00 0.00 C ATOM 0 H LEU A2075 -5.338 -1.686 3.205 1.00 0.00 H new ATOM 0 HA LEU A2075 -3.562 -3.452 4.473 1.00 0.00 H new ATOM 0 HB2 LEU A2075 -5.805 -1.754 5.577 1.00 0.00 H new ATOM 0 HB3 LEU A2075 -4.658 -2.629 6.572 1.00 0.00 H new ATOM 0 HG LEU A2075 -3.976 -0.408 4.621 1.00 0.00 H new ATOM 0 HD11 LEU A2075 -3.439 0.881 6.654 1.00 0.00 H new ATOM 0 HD12 LEU A2075 -5.152 0.398 6.613 1.00 0.00 H new ATOM 0 HD13 LEU A2075 -4.005 -0.475 7.658 1.00 0.00 H new ATOM 0 HD21 LEU A2075 -1.712 -0.540 5.608 1.00 0.00 H new ATOM 0 HD22 LEU A2075 -2.220 -1.947 6.572 1.00 0.00 H new ATOM 0 HD23 LEU A2075 -2.165 -2.058 4.797 1.00 0.00 H new ATOM 769 N ALA A2076 -6.735 -4.337 4.510 1.00 0.00 N ATOM 770 CA ALA A2076 -7.636 -5.460 4.687 1.00 0.00 C ATOM 771 C ALA A2076 -7.240 -6.611 3.766 1.00 0.00 C ATOM 772 O ALA A2076 -7.328 -7.774 4.140 1.00 0.00 O ATOM 773 CB ALA A2076 -9.073 -5.043 4.436 1.00 0.00 C ATOM 0 H ALA A2076 -7.183 -3.495 4.148 1.00 0.00 H new ATOM 0 HA ALA A2076 -7.559 -5.802 5.719 1.00 0.00 H new ATOM 0 HB1 ALA A2076 -9.730 -5.901 4.575 1.00 0.00 H new ATOM 0 HB2 ALA A2076 -9.351 -4.256 5.137 1.00 0.00 H new ATOM 0 HB3 ALA A2076 -9.171 -4.672 3.416 1.00 0.00 H new ATOM 779 N TYR A2077 -6.795 -6.269 2.567 1.00 0.00 N ATOM 780 CA TYR A2077 -6.306 -7.234 1.597 1.00 0.00 C ATOM 781 C TYR A2077 -5.006 -7.898 2.087 1.00 0.00 C ATOM 782 O TYR A2077 -4.804 -9.092 1.903 1.00 0.00 O ATOM 783 CB TYR A2077 -6.098 -6.543 0.242 1.00 0.00 C ATOM 784 CG TYR A2077 -5.510 -7.432 -0.817 1.00 0.00 C ATOM 785 CD1 TYR A2077 -6.193 -8.551 -1.262 1.00 0.00 C ATOM 786 CD2 TYR A2077 -4.272 -7.149 -1.374 1.00 0.00 C ATOM 787 CE1 TYR A2077 -5.658 -9.367 -2.226 1.00 0.00 C ATOM 788 CE2 TYR A2077 -3.729 -7.959 -2.342 1.00 0.00 C ATOM 789 CZ TYR A2077 -4.423 -9.066 -2.768 1.00 0.00 C ATOM 790 OH TYR A2077 -3.884 -9.876 -3.743 1.00 0.00 O ATOM 0 H TYR A2077 -6.763 -5.304 2.238 1.00 0.00 H new ATOM 0 HA TYR A2077 -7.049 -8.023 1.478 1.00 0.00 H new ATOM 0 HB2 TYR A2077 -7.057 -6.162 -0.110 1.00 0.00 H new ATOM 0 HB3 TYR A2077 -5.445 -5.682 0.382 1.00 0.00 H new ATOM 0 HD1 TYR A2077 -7.161 -8.785 -0.844 1.00 0.00 H new ATOM 0 HD2 TYR A2077 -3.726 -6.278 -1.042 1.00 0.00 H new ATOM 0 HE1 TYR A2077 -6.199 -10.240 -2.560 1.00 0.00 H new ATOM 0 HE2 TYR A2077 -2.763 -7.727 -2.765 1.00 0.00 H new ATOM 0 HH TYR A2077 -3.012 -9.522 -4.017 1.00 0.00 H new ATOM 800 N MET A2078 -4.147 -7.123 2.720 1.00 0.00 N ATOM 801 CA MET A2078 -2.898 -7.639 3.268 1.00 0.00 C ATOM 802 C MET A2078 -3.187 -8.586 4.433 1.00 0.00 C ATOM 803 O MET A2078 -2.559 -9.640 4.566 1.00 0.00 O ATOM 804 CB MET A2078 -1.982 -6.494 3.719 1.00 0.00 C ATOM 805 CG MET A2078 -0.625 -6.953 4.248 1.00 0.00 C ATOM 806 SD MET A2078 0.418 -5.592 4.826 1.00 0.00 S ATOM 807 CE MET A2078 0.632 -4.645 3.320 1.00 0.00 C ATOM 0 H MET A2078 -4.289 -6.124 2.871 1.00 0.00 H new ATOM 0 HA MET A2078 -2.381 -8.193 2.484 1.00 0.00 H new ATOM 0 HB2 MET A2078 -1.823 -5.818 2.879 1.00 0.00 H new ATOM 0 HB3 MET A2078 -2.489 -5.922 4.497 1.00 0.00 H new ATOM 0 HG2 MET A2078 -0.781 -7.655 5.067 1.00 0.00 H new ATOM 0 HG3 MET A2078 -0.100 -7.494 3.461 1.00 0.00 H new ATOM 0 HE1 MET A2078 1.464 -3.951 3.442 1.00 0.00 H new ATOM 0 HE2 MET A2078 0.842 -5.322 2.491 1.00 0.00 H new ATOM 0 HE3 MET A2078 -0.279 -4.085 3.110 1.00 0.00 H new