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= 0.0069 USER MOD Single : A2040 ASN : amide:sc= 1.29 K(o=1.3,f=-9!) USER MOD Single : A2041 LYS NZ :NH3+ 145:sc= -0.723 (180deg=-2.38!) USER MOD Single : A2045 THR OG1 : rot -45:sc= 1.23 USER MOD Single : A2060 MET CE :methyl -164:sc= -0.0579 (180deg=-0.422) USER MOD Single : A2063 GLN : amide:sc= -0.207 X(o=-0.21,f=-0.34) USER MOD Single : A2065 HIS : no HD1:sc= -0.519 X(o=-0.52,f=-0.055) USER MOD Single : A2077 TYR OH : rot 180:sc= 0 USER MOD Single : A2078 MET CE :methyl -161:sc= -0.128 (180deg=-0.545) USER MOD ----------------------------------------------------------------- ATOM 60 N LEU A2032 7.551 -6.580 -3.615 1.00 0.00 N ATOM 61 CA LEU A2032 8.357 -5.329 -3.831 1.00 0.00 C ATOM 62 C LEU A2032 7.923 -4.511 -5.048 1.00 0.00 C ATOM 63 O LEU A2032 7.812 -3.287 -4.973 1.00 0.00 O ATOM 64 CB LEU A2032 9.868 -5.592 -3.895 1.00 0.00 C ATOM 65 CG LEU A2032 10.566 -5.988 -2.598 1.00 0.00 C ATOM 66 CD1 LEU A2032 12.004 -6.339 -2.894 1.00 0.00 C ATOM 67 CD2 LEU A2032 10.515 -4.839 -1.592 1.00 0.00 C ATOM 0 HA LEU A2032 8.147 -4.731 -2.944 1.00 0.00 H new ATOM 0 HB2 LEU A2032 10.042 -6.382 -4.626 1.00 0.00 H new ATOM 0 HB3 LEU A2032 10.351 -4.692 -4.277 1.00 0.00 H new ATOM 0 HG LEU A2032 10.055 -6.850 -2.169 1.00 0.00 H new ATOM 0 HD11 LEU A2032 12.507 -6.623 -1.970 1.00 0.00 H new ATOM 0 HD12 LEU A2032 12.038 -7.172 -3.596 1.00 0.00 H new ATOM 0 HD13 LEU A2032 12.507 -5.476 -3.330 1.00 0.00 H new ATOM 0 HD21 LEU A2032 11.017 -5.138 -0.672 1.00 0.00 H new ATOM 0 HD22 LEU A2032 11.015 -3.966 -2.011 1.00 0.00 H new ATOM 0 HD23 LEU A2032 9.476 -4.592 -1.374 1.00 0.00 H new ATOM 79 N GLU A2033 7.693 -5.171 -6.152 1.00 0.00 N ATOM 80 CA GLU A2033 7.276 -4.507 -7.361 1.00 0.00 C ATOM 81 C GLU A2033 5.783 -4.224 -7.318 1.00 0.00 C ATOM 82 O GLU A2033 5.260 -3.471 -8.134 1.00 0.00 O ATOM 83 CB GLU A2033 7.644 -5.331 -8.584 1.00 0.00 C ATOM 84 CG GLU A2033 9.128 -5.649 -8.671 1.00 0.00 C ATOM 85 CD GLU A2033 9.502 -6.313 -9.965 1.00 0.00 C ATOM 86 OE1 GLU A2033 9.346 -7.542 -10.083 1.00 0.00 O ATOM 87 OE2 GLU A2033 9.960 -5.606 -10.900 1.00 0.00 O ATOM 0 H GLU A2033 7.789 -6.183 -6.240 1.00 0.00 H new ATOM 0 HA GLU A2033 7.801 -3.555 -7.434 1.00 0.00 H new ATOM 0 HB2 GLU A2033 7.080 -6.264 -8.568 1.00 0.00 H new ATOM 0 HB3 GLU A2033 7.342 -4.791 -9.481 1.00 0.00 H new ATOM 0 HG2 GLU A2033 9.700 -4.728 -8.561 1.00 0.00 H new ATOM 0 HG3 GLU A2033 9.406 -6.298 -7.840 1.00 0.00 H new ATOM 94 N THR A2034 5.112 -4.838 -6.361 1.00 0.00 N ATOM 95 CA THR A2034 3.710 -4.616 -6.126 1.00 0.00 C ATOM 96 C THR A2034 3.504 -3.134 -5.775 1.00 0.00 C ATOM 97 O THR A2034 4.193 -2.598 -4.897 1.00 0.00 O ATOM 98 CB THR A2034 3.258 -5.483 -4.940 1.00 0.00 C ATOM 99 OG1 THR A2034 3.773 -6.825 -5.105 1.00 0.00 O ATOM 100 CG2 THR A2034 1.735 -5.536 -4.850 1.00 0.00 C ATOM 0 H THR A2034 5.536 -5.511 -5.722 1.00 0.00 H new ATOM 0 HA THR A2034 3.131 -4.877 -7.012 1.00 0.00 H new ATOM 0 HB THR A2034 3.644 -5.041 -4.022 1.00 0.00 H new ATOM 0 HG1 THR A2034 3.488 -7.380 -4.349 1.00 0.00 H new ATOM 0 HG21 THR A2034 1.442 -6.156 -4.003 1.00 0.00 H new ATOM 0 HG22 THR A2034 1.343 -4.528 -4.715 1.00 0.00 H new ATOM 0 HG23 THR A2034 1.331 -5.962 -5.768 1.00 0.00 H new ATOM 108 N ARG A2035 2.621 -2.483 -6.473 1.00 0.00 N ATOM 109 CA ARG A2035 2.366 -1.075 -6.253 1.00 0.00 C ATOM 110 C ARG A2035 1.426 -0.930 -5.082 1.00 0.00 C ATOM 111 O ARG A2035 0.281 -1.386 -5.143 1.00 0.00 O ATOM 112 CB ARG A2035 1.751 -0.377 -7.492 1.00 0.00 C ATOM 113 CG ARG A2035 2.571 -0.373 -8.807 1.00 0.00 C ATOM 114 CD ARG A2035 2.693 -1.753 -9.442 1.00 0.00 C ATOM 115 NE ARG A2035 3.154 -1.700 -10.844 1.00 0.00 N ATOM 116 CZ ARG A2035 3.897 -2.641 -11.455 1.00 0.00 C ATOM 117 NH1 ARG A2035 4.552 -3.552 -10.746 1.00 0.00 N ATOM 118 NH2 ARG A2035 4.030 -2.620 -12.768 1.00 0.00 N ATOM 0 H ARG A2035 2.055 -2.904 -7.210 1.00 0.00 H new ATOM 0 HA ARG A2035 3.323 -0.592 -6.054 1.00 0.00 H new ATOM 0 HB2 ARG A2035 0.791 -0.849 -7.699 1.00 0.00 H new ATOM 0 HB3 ARG A2035 1.545 0.659 -7.224 1.00 0.00 H new ATOM 0 HG2 ARG A2035 2.102 0.307 -9.518 1.00 0.00 H new ATOM 0 HG3 ARG A2035 3.569 0.016 -8.604 1.00 0.00 H new ATOM 0 HD2 ARG A2035 3.389 -2.356 -8.858 1.00 0.00 H new ATOM 0 HD3 ARG A2035 1.725 -2.253 -9.401 1.00 0.00 H new ATOM 0 HE ARG A2035 2.887 -0.883 -11.394 1.00 0.00 H new ATOM 0 HH11 ARG A2035 4.495 -3.543 -9.728 1.00 0.00 H new ATOM 0 HH12 ARG A2035 5.112 -4.261 -11.220 1.00 0.00 H new ATOM 0 HH21 ARG A2035 3.571 -1.892 -13.316 1.00 0.00 H new ATOM 0 HH22 ARG A2035 4.592 -3.331 -13.235 1.00 0.00 H new ATOM 132 N ILE A2036 1.906 -0.357 -4.008 1.00 0.00 N ATOM 133 CA ILE A2036 1.077 -0.157 -2.842 1.00 0.00 C ATOM 134 C ILE A2036 0.257 1.120 -3.018 1.00 0.00 C ATOM 135 O ILE A2036 0.830 2.197 -3.176 1.00 0.00 O ATOM 136 CB ILE A2036 1.920 -0.022 -1.551 1.00 0.00 C ATOM 137 CG1 ILE A2036 2.916 -1.174 -1.401 1.00 0.00 C ATOM 138 CG2 ILE A2036 1.018 0.058 -0.327 1.00 0.00 C ATOM 139 CD1 ILE A2036 2.294 -2.549 -1.311 1.00 0.00 C ATOM 0 H ILE A2036 2.864 -0.021 -3.914 1.00 0.00 H new ATOM 0 HA ILE A2036 0.430 -1.029 -2.744 1.00 0.00 H new ATOM 0 HB ILE A2036 2.491 0.903 -1.631 1.00 0.00 H new ATOM 0 HG12 ILE A2036 3.600 -1.156 -2.250 1.00 0.00 H new ATOM 0 HG13 ILE A2036 3.514 -1.003 -0.506 1.00 0.00 H new ATOM 0 HG21 ILE A2036 1.630 0.153 0.570 1.00 0.00 H new ATOM 0 HG22 ILE A2036 0.364 0.926 -0.413 1.00 0.00 H new ATOM 0 HG23 ILE A2036 0.414 -0.847 -0.261 1.00 0.00 H new ATOM 0 HD11 ILE A2036 3.079 -3.298 -1.207 1.00 0.00 H new ATOM 0 HD12 ILE A2036 1.633 -2.593 -0.445 1.00 0.00 H new ATOM 0 HD13 ILE A2036 1.720 -2.749 -2.216 1.00 0.00 H new ATOM 151 N PRO A2037 -1.083 1.011 -3.030 1.00 0.00 N ATOM 152 CA PRO A2037 -1.959 2.164 -3.161 1.00 0.00 C ATOM 153 C PRO A2037 -1.799 3.141 -2.001 1.00 0.00 C ATOM 154 O PRO A2037 -1.668 2.740 -0.827 1.00 0.00 O ATOM 155 CB PRO A2037 -3.373 1.572 -3.169 1.00 0.00 C ATOM 156 CG PRO A2037 -3.223 0.220 -2.587 1.00 0.00 C ATOM 157 CD PRO A2037 -1.844 -0.239 -2.927 1.00 0.00 C ATOM 0 HA PRO A2037 -1.730 2.737 -4.060 1.00 0.00 H new ATOM 0 HB2 PRO A2037 -4.060 2.181 -2.581 1.00 0.00 H new ATOM 0 HB3 PRO A2037 -3.776 1.524 -4.181 1.00 0.00 H new ATOM 0 HG2 PRO A2037 -3.368 0.245 -1.507 1.00 0.00 H new ATOM 0 HG3 PRO A2037 -3.970 -0.462 -2.993 1.00 0.00 H new ATOM 0 HD2 PRO A2037 -1.438 -0.894 -2.156 1.00 0.00 H new ATOM 0 HD3 PRO A2037 -1.826 -0.798 -3.863 1.00 0.00 H new ATOM 165 N VAL A2038 -1.800 4.397 -2.322 1.00 0.00 N ATOM 166 CA VAL A2038 -1.641 5.442 -1.347 1.00 0.00 C ATOM 167 C VAL A2038 -2.702 6.487 -1.529 1.00 0.00 C ATOM 168 O VAL A2038 -3.225 6.664 -2.639 1.00 0.00 O ATOM 169 CB VAL A2038 -0.237 6.105 -1.401 1.00 0.00 C ATOM 170 CG1 VAL A2038 0.827 5.148 -0.910 1.00 0.00 C ATOM 171 CG2 VAL A2038 0.092 6.581 -2.817 1.00 0.00 C ATOM 0 H VAL A2038 -1.912 4.734 -3.278 1.00 0.00 H new ATOM 0 HA VAL A2038 -1.742 4.976 -0.367 1.00 0.00 H new ATOM 0 HB VAL A2038 -0.254 6.974 -0.743 1.00 0.00 H new ATOM 0 HG11 VAL A2038 1.802 5.633 -0.956 1.00 0.00 H new ATOM 0 HG12 VAL A2038 0.612 4.863 0.120 1.00 0.00 H new ATOM 0 HG13 VAL A2038 0.834 4.258 -1.539 1.00 0.00 H new ATOM 0 HG21 VAL A2038 1.080 7.041 -2.826 1.00 0.00 H new ATOM 0 HG22 VAL A2038 0.082 5.730 -3.498 1.00 0.00 H new ATOM 0 HG23 VAL A2038 -0.651 7.311 -3.137 1.00 0.00 H new ATOM 181 N ILE A2039 -3.033 7.156 -0.468 1.00 0.00 N ATOM 182 CA ILE A2039 -4.037 8.180 -0.504 1.00 0.00 C ATOM 183 C ILE A2039 -3.526 9.450 0.163 1.00 0.00 C ATOM 184 O ILE A2039 -2.965 9.402 1.259 1.00 0.00 O ATOM 185 CB ILE A2039 -5.379 7.699 0.149 1.00 0.00 C ATOM 186 CG1 ILE A2039 -6.458 8.803 0.084 1.00 0.00 C ATOM 187 CG2 ILE A2039 -5.164 7.205 1.589 1.00 0.00 C ATOM 188 CD1 ILE A2039 -7.809 8.394 0.636 1.00 0.00 C ATOM 0 H ILE A2039 -2.615 7.009 0.451 1.00 0.00 H new ATOM 0 HA ILE A2039 -4.251 8.402 -1.550 1.00 0.00 H new ATOM 0 HB ILE A2039 -5.740 6.850 -0.431 1.00 0.00 H new ATOM 0 HG12 ILE A2039 -6.103 9.674 0.635 1.00 0.00 H new ATOM 0 HG13 ILE A2039 -6.582 9.112 -0.954 1.00 0.00 H new ATOM 0 HG21 ILE A2039 -6.116 6.880 2.008 1.00 0.00 H new ATOM 0 HG22 ILE A2039 -4.465 6.369 1.586 1.00 0.00 H new ATOM 0 HG23 ILE A2039 -4.759 8.015 2.195 1.00 0.00 H new ATOM 0 HD11 ILE A2039 -8.505 9.229 0.551 1.00 0.00 H new ATOM 0 HD12 ILE A2039 -8.191 7.544 0.071 1.00 0.00 H new ATOM 0 HD13 ILE A2039 -7.704 8.115 1.684 1.00 0.00 H new ATOM 200 N ASN A2040 -3.649 10.563 -0.527 1.00 0.00 N ATOM 201 CA ASN A2040 -3.272 11.859 0.027 1.00 0.00 C ATOM 202 C ASN A2040 -4.307 12.253 1.030 1.00 0.00 C ATOM 203 O ASN A2040 -5.473 12.341 0.699 1.00 0.00 O ATOM 204 CB ASN A2040 -3.189 12.935 -1.057 1.00 0.00 C ATOM 205 CG ASN A2040 -2.731 14.273 -0.517 1.00 0.00 C ATOM 206 OD1 ASN A2040 -3.529 15.073 -0.078 1.00 0.00 O ATOM 207 ND2 ASN A2040 -1.459 14.526 -0.559 1.00 0.00 N ATOM 0 H ASN A2040 -4.009 10.603 -1.480 1.00 0.00 H new ATOM 0 HA ASN A2040 -2.287 11.772 0.485 1.00 0.00 H new ATOM 0 HB2 ASN A2040 -2.501 12.608 -1.837 1.00 0.00 H new ATOM 0 HB3 ASN A2040 -4.167 13.051 -1.523 1.00 0.00 H new ATOM 0 HD21 ASN A2040 -1.105 15.419 -0.216 1.00 0.00 H new ATOM 0 HD22 ASN A2040 -0.813 13.832 -0.934 1.00 0.00 H new ATOM 214 N LYS A2041 -3.892 12.503 2.230 1.00 0.00 N ATOM 215 CA LYS A2041 -4.818 12.761 3.319 1.00 0.00 C ATOM 216 C LYS A2041 -5.467 14.142 3.238 1.00 0.00 C ATOM 217 O LYS A2041 -6.536 14.366 3.805 1.00 0.00 O ATOM 218 CB LYS A2041 -4.111 12.581 4.651 1.00 0.00 C ATOM 219 CG LYS A2041 -3.452 11.210 4.828 1.00 0.00 C ATOM 220 CD LYS A2041 -4.445 10.028 4.767 1.00 0.00 C ATOM 221 CE LYS A2041 -5.286 9.845 6.043 1.00 0.00 C ATOM 222 NZ LYS A2041 -6.253 10.939 6.310 1.00 0.00 N ATOM 0 H LYS A2041 -2.908 12.537 2.497 1.00 0.00 H new ATOM 0 HA LYS A2041 -5.627 12.036 3.230 1.00 0.00 H new ATOM 0 HB2 LYS A2041 -3.350 13.354 4.754 1.00 0.00 H new ATOM 0 HB3 LYS A2041 -4.830 12.733 5.456 1.00 0.00 H new ATOM 0 HG2 LYS A2041 -2.696 11.078 4.054 1.00 0.00 H new ATOM 0 HG3 LYS A2041 -2.933 11.188 5.786 1.00 0.00 H new ATOM 0 HD2 LYS A2041 -5.116 10.175 3.921 1.00 0.00 H new ATOM 0 HD3 LYS A2041 -3.889 9.110 4.577 1.00 0.00 H new ATOM 0 HE2 LYS A2041 -5.833 8.905 5.970 1.00 0.00 H new ATOM 0 HE3 LYS A2041 -4.613 9.757 6.896 1.00 0.00 H new ATOM 0 HZ1 LYS A2041 -7.113 10.544 6.742 1.00 0.00 H new ATOM 0 HZ2 LYS A2041 -5.825 11.630 6.959 1.00 0.00 H new ATOM 0 HZ3 LYS A2041 -6.499 11.411 5.416 1.00 0.00 H new ATOM 236 N VAL A2042 -4.843 15.041 2.529 1.00 0.00 N ATOM 237 CA VAL A2042 -5.326 16.405 2.440 1.00 0.00 C ATOM 238 C VAL A2042 -6.374 16.543 1.327 1.00 0.00 C ATOM 239 O VAL A2042 -7.467 17.087 1.545 1.00 0.00 O ATOM 240 CB VAL A2042 -4.149 17.386 2.187 1.00 0.00 C ATOM 241 CG1 VAL A2042 -4.621 18.836 2.194 1.00 0.00 C ATOM 242 CG2 VAL A2042 -3.047 17.168 3.219 1.00 0.00 C ATOM 0 H VAL A2042 -3.992 14.859 1.998 1.00 0.00 H new ATOM 0 HA VAL A2042 -5.796 16.657 3.391 1.00 0.00 H new ATOM 0 HB VAL A2042 -3.744 17.179 1.196 1.00 0.00 H new ATOM 0 HG11 VAL A2042 -3.772 19.496 2.014 1.00 0.00 H new ATOM 0 HG12 VAL A2042 -5.365 18.980 1.411 1.00 0.00 H new ATOM 0 HG13 VAL A2042 -5.063 19.070 3.162 1.00 0.00 H new ATOM 0 HG21 VAL A2042 -2.228 17.862 3.029 1.00 0.00 H new ATOM 0 HG22 VAL A2042 -3.445 17.341 4.219 1.00 0.00 H new ATOM 0 HG23 VAL A2042 -2.679 16.145 3.147 1.00 0.00 H new ATOM 252 N ASP A2043 -6.053 16.030 0.158 1.00 0.00 N ATOM 253 CA ASP A2043 -6.940 16.124 -1.006 1.00 0.00 C ATOM 254 C ASP A2043 -7.816 14.897 -1.166 1.00 0.00 C ATOM 255 O ASP A2043 -8.998 14.995 -1.518 1.00 0.00 O ATOM 256 CB ASP A2043 -6.126 16.334 -2.288 1.00 0.00 C ATOM 257 CG ASP A2043 -6.976 16.247 -3.548 1.00 0.00 C ATOM 258 OD1 ASP A2043 -7.728 17.195 -3.842 1.00 0.00 O ATOM 259 OD2 ASP A2043 -6.907 15.212 -4.271 1.00 0.00 O ATOM 0 H ASP A2043 -5.178 15.537 -0.022 1.00 0.00 H new ATOM 0 HA ASP A2043 -7.590 16.982 -0.834 1.00 0.00 H new ATOM 0 HB2 ASP A2043 -5.641 17.309 -2.249 1.00 0.00 H new ATOM 0 HB3 ASP A2043 -5.335 15.586 -2.337 1.00 0.00 H new ATOM 264 N GLY A2044 -7.266 13.760 -0.874 1.00 0.00 N ATOM 265 CA GLY A2044 -7.968 12.530 -1.125 1.00 0.00 C ATOM 266 C GLY A2044 -7.526 11.937 -2.437 1.00 0.00 C ATOM 267 O GLY A2044 -8.285 11.254 -3.110 1.00 0.00 O ATOM 0 H GLY A2044 -6.338 13.652 -0.464 1.00 0.00 H new ATOM 0 HA2 GLY A2044 -7.779 11.824 -0.316 1.00 0.00 H new ATOM 0 HA3 GLY A2044 -9.042 12.713 -1.144 1.00 0.00 H new ATOM 271 N THR A2045 -6.305 12.250 -2.819 1.00 0.00 N ATOM 272 CA THR A2045 -5.729 11.740 -4.034 1.00 0.00 C ATOM 273 C THR A2045 -5.379 10.268 -3.831 1.00 0.00 C ATOM 274 O THR A2045 -4.433 9.949 -3.110 1.00 0.00 O ATOM 275 CB THR A2045 -4.442 12.515 -4.358 1.00 0.00 C ATOM 276 OG1 THR A2045 -4.639 13.914 -4.062 1.00 0.00 O ATOM 277 CG2 THR A2045 -4.073 12.359 -5.829 1.00 0.00 C ATOM 0 H THR A2045 -5.688 12.867 -2.291 1.00 0.00 H new ATOM 0 HA THR A2045 -6.440 11.852 -4.853 1.00 0.00 H new ATOM 0 HB THR A2045 -3.631 12.113 -3.750 1.00 0.00 H new ATOM 0 HG1 THR A2045 -5.507 14.204 -4.413 1.00 0.00 H new ATOM 0 HG21 THR A2045 -3.159 12.916 -6.036 1.00 0.00 H new ATOM 0 HG22 THR A2045 -3.914 11.304 -6.054 1.00 0.00 H new ATOM 0 HG23 THR A2045 -4.881 12.745 -6.450 1.00 0.00 H new ATOM 285 N LEU A2046 -6.163 9.391 -4.399 1.00 0.00 N ATOM 286 CA LEU A2046 -5.934 7.977 -4.266 1.00 0.00 C ATOM 287 C LEU A2046 -5.205 7.451 -5.485 1.00 0.00 C ATOM 288 O LEU A2046 -5.643 7.633 -6.612 1.00 0.00 O ATOM 289 CB LEU A2046 -7.256 7.227 -4.064 1.00 0.00 C ATOM 290 CG LEU A2046 -7.158 5.697 -3.962 1.00 0.00 C ATOM 291 CD1 LEU A2046 -6.298 5.268 -2.782 1.00 0.00 C ATOM 292 CD2 LEU A2046 -8.537 5.080 -3.868 1.00 0.00 C ATOM 0 H LEU A2046 -6.976 9.635 -4.965 1.00 0.00 H new ATOM 0 HA LEU A2046 -5.313 7.809 -3.386 1.00 0.00 H new ATOM 0 HB2 LEU A2046 -7.727 7.602 -3.155 1.00 0.00 H new ATOM 0 HB3 LEU A2046 -7.920 7.474 -4.892 1.00 0.00 H new ATOM 0 HG LEU A2046 -6.675 5.336 -4.870 1.00 0.00 H new ATOM 0 HD11 LEU A2046 -6.252 4.180 -2.742 1.00 0.00 H new ATOM 0 HD12 LEU A2046 -5.292 5.670 -2.900 1.00 0.00 H new ATOM 0 HD13 LEU A2046 -6.734 5.647 -1.857 1.00 0.00 H new ATOM 0 HD21 LEU A2046 -8.447 3.996 -3.797 1.00 0.00 H new ATOM 0 HD22 LEU A2046 -9.046 5.461 -2.983 1.00 0.00 H new ATOM 0 HD23 LEU A2046 -9.112 5.338 -4.757 1.00 0.00 H new ATOM 304 N LEU A2047 -4.096 6.826 -5.257 1.00 0.00 N ATOM 305 CA LEU A2047 -3.302 6.271 -6.314 1.00 0.00 C ATOM 306 C LEU A2047 -3.403 4.760 -6.266 1.00 0.00 C ATOM 307 O LEU A2047 -3.000 4.144 -5.286 1.00 0.00 O ATOM 308 CB LEU A2047 -1.839 6.720 -6.178 1.00 0.00 C ATOM 309 CG LEU A2047 -1.582 8.239 -6.200 1.00 0.00 C ATOM 310 CD1 LEU A2047 -0.098 8.531 -6.051 1.00 0.00 C ATOM 311 CD2 LEU A2047 -2.116 8.871 -7.478 1.00 0.00 C ATOM 0 H LEU A2047 -3.709 6.683 -4.324 1.00 0.00 H new ATOM 0 HA LEU A2047 -3.674 6.627 -7.275 1.00 0.00 H new ATOM 0 HB2 LEU A2047 -1.445 6.321 -5.243 1.00 0.00 H new ATOM 0 HB3 LEU A2047 -1.266 6.265 -6.986 1.00 0.00 H new ATOM 0 HG LEU A2047 -2.114 8.678 -5.356 1.00 0.00 H new ATOM 0 HD11 LEU A2047 0.064 9.609 -6.069 1.00 0.00 H new ATOM 0 HD12 LEU A2047 0.259 8.126 -5.104 1.00 0.00 H new ATOM 0 HD13 LEU A2047 0.448 8.068 -6.873 1.00 0.00 H new ATOM 0 HD21 LEU A2047 -1.919 9.943 -7.463 1.00 0.00 H new ATOM 0 HD22 LEU A2047 -1.621 8.423 -8.340 1.00 0.00 H new ATOM 0 HD23 LEU A2047 -3.190 8.700 -7.547 1.00 0.00 H new ATOM 323 N VAL A2048 -3.983 4.184 -7.293 1.00 0.00 N ATOM 324 CA VAL A2048 -4.158 2.738 -7.396 1.00 0.00 C ATOM 325 C VAL A2048 -3.609 2.247 -8.721 1.00 0.00 C ATOM 326 O VAL A2048 -3.240 3.052 -9.572 1.00 0.00 O ATOM 327 CB VAL A2048 -5.649 2.312 -7.268 1.00 0.00 C ATOM 328 CG1 VAL A2048 -6.166 2.561 -5.863 1.00 0.00 C ATOM 329 CG2 VAL A2048 -6.508 3.046 -8.289 1.00 0.00 C ATOM 0 H VAL A2048 -4.352 4.702 -8.091 1.00 0.00 H new ATOM 0 HA VAL A2048 -3.611 2.287 -6.568 1.00 0.00 H new ATOM 0 HB VAL A2048 -5.711 1.243 -7.469 1.00 0.00 H new ATOM 0 HG11 VAL A2048 -7.210 2.255 -5.800 1.00 0.00 H new ATOM 0 HG12 VAL A2048 -5.575 1.985 -5.151 1.00 0.00 H new ATOM 0 HG13 VAL A2048 -6.084 3.622 -5.628 1.00 0.00 H new ATOM 0 HG21 VAL A2048 -7.547 2.734 -8.182 1.00 0.00 H new ATOM 0 HG22 VAL A2048 -6.433 4.121 -8.122 1.00 0.00 H new ATOM 0 HG23 VAL A2048 -6.160 2.810 -9.294 1.00 0.00 H new ATOM 339 N GLY A2049 -3.553 0.952 -8.896 1.00 0.00 N ATOM 340 CA GLY A2049 -3.036 0.385 -10.118 1.00 0.00 C ATOM 341 C GLY A2049 -1.564 0.674 -10.251 1.00 0.00 C ATOM 342 O GLY A2049 -0.775 0.265 -9.402 1.00 0.00 O ATOM 0 H GLY A2049 -3.860 0.267 -8.206 1.00 0.00 H new ATOM 0 HA2 GLY A2049 -3.203 -0.692 -10.126 1.00 0.00 H new ATOM 0 HA3 GLY A2049 -3.572 0.797 -10.973 1.00 0.00 H new ATOM 346 N GLU A2050 -1.192 1.394 -11.278 1.00 0.00 N ATOM 347 CA GLU A2050 0.185 1.792 -11.451 1.00 0.00 C ATOM 348 C GLU A2050 0.340 3.277 -11.196 1.00 0.00 C ATOM 349 O GLU A2050 1.402 3.847 -11.406 1.00 0.00 O ATOM 350 CB GLU A2050 0.738 1.401 -12.820 1.00 0.00 C ATOM 351 CG GLU A2050 0.723 -0.094 -13.077 1.00 0.00 C ATOM 352 CD GLU A2050 1.476 -0.473 -14.319 1.00 0.00 C ATOM 353 OE1 GLU A2050 0.900 -0.438 -15.423 1.00 0.00 O ATOM 354 OE2 GLU A2050 2.672 -0.819 -14.213 1.00 0.00 O ATOM 0 H GLU A2050 -1.824 1.718 -12.010 1.00 0.00 H new ATOM 0 HA GLU A2050 0.777 1.249 -10.715 1.00 0.00 H new ATOM 0 HB2 GLU A2050 0.155 1.900 -13.594 1.00 0.00 H new ATOM 0 HB3 GLU A2050 1.761 1.766 -12.907 1.00 0.00 H new ATOM 0 HG2 GLU A2050 1.157 -0.611 -12.221 1.00 0.00 H new ATOM 0 HG3 GLU A2050 -0.309 -0.434 -13.164 1.00 0.00 H new ATOM 361 N ASP A2051 -0.730 3.897 -10.716 1.00 0.00 N ATOM 362 CA ASP A2051 -0.704 5.306 -10.318 1.00 0.00 C ATOM 363 C ASP A2051 0.079 5.416 -9.033 1.00 0.00 C ATOM 364 O ASP A2051 0.662 6.453 -8.717 1.00 0.00 O ATOM 365 CB ASP A2051 -2.127 5.852 -10.088 1.00 0.00 C ATOM 366 CG ASP A2051 -2.964 6.042 -11.345 1.00 0.00 C ATOM 367 OD1 ASP A2051 -2.770 5.319 -12.341 1.00 0.00 O ATOM 368 OD2 ASP A2051 -3.826 6.943 -11.358 1.00 0.00 O ATOM 0 H ASP A2051 -1.636 3.445 -10.591 1.00 0.00 H new ATOM 0 HA ASP A2051 -0.243 5.890 -11.114 1.00 0.00 H new ATOM 0 HB2 ASP A2051 -2.655 5.172 -9.420 1.00 0.00 H new ATOM 0 HB3 ASP A2051 -2.052 6.810 -9.574 1.00 0.00 H new ATOM 373 N ALA A2052 0.091 4.330 -8.310 1.00 0.00 N ATOM 374 CA ALA A2052 0.804 4.222 -7.079 1.00 0.00 C ATOM 375 C ALA A2052 2.201 3.675 -7.367 1.00 0.00 C ATOM 376 O ALA A2052 2.373 2.892 -8.309 1.00 0.00 O ATOM 377 CB ALA A2052 0.051 3.296 -6.146 1.00 0.00 C ATOM 0 H ALA A2052 -0.408 3.479 -8.571 1.00 0.00 H new ATOM 0 HA ALA A2052 0.894 5.198 -6.603 1.00 0.00 H new ATOM 0 HB1 ALA A2052 0.592 3.210 -5.204 1.00 0.00 H new ATOM 0 HB2 ALA A2052 -0.944 3.699 -5.958 1.00 0.00 H new ATOM 0 HB3 ALA A2052 -0.038 2.311 -6.604 1.00 0.00 H new ATOM 383 N PRO A2053 3.227 4.128 -6.640 1.00 0.00 N ATOM 384 CA PRO A2053 4.592 3.620 -6.804 1.00 0.00 C ATOM 385 C PRO A2053 4.754 2.180 -6.275 1.00 0.00 C ATOM 386 O PRO A2053 3.958 1.707 -5.447 1.00 0.00 O ATOM 387 CB PRO A2053 5.453 4.585 -5.963 1.00 0.00 C ATOM 388 CG PRO A2053 4.561 5.737 -5.643 1.00 0.00 C ATOM 389 CD PRO A2053 3.166 5.192 -5.633 1.00 0.00 C ATOM 0 HA PRO A2053 4.874 3.579 -7.856 1.00 0.00 H new ATOM 0 HB2 PRO A2053 5.811 4.101 -5.054 1.00 0.00 H new ATOM 0 HB3 PRO A2053 6.332 4.912 -6.518 1.00 0.00 H new ATOM 0 HG2 PRO A2053 4.817 6.171 -4.676 1.00 0.00 H new ATOM 0 HG3 PRO A2053 4.665 6.528 -6.385 1.00 0.00 H new ATOM 0 HD2 PRO A2053 2.890 4.805 -4.652 1.00 0.00 H new ATOM 0 HD3 PRO A2053 2.432 5.954 -5.894 1.00 0.00 H new ATOM 397 N ARG A2054 5.778 1.491 -6.755 1.00 0.00 N ATOM 398 CA ARG A2054 6.070 0.138 -6.306 1.00 0.00 C ATOM 399 C ARG A2054 6.579 0.152 -4.890 1.00 0.00 C ATOM 400 O ARG A2054 7.285 1.068 -4.504 1.00 0.00 O ATOM 401 CB ARG A2054 7.063 -0.570 -7.237 1.00 0.00 C ATOM 402 CG ARG A2054 8.275 0.244 -7.581 1.00 0.00 C ATOM 403 CD ARG A2054 9.134 -0.424 -8.636 1.00 0.00 C ATOM 404 NE ARG A2054 10.127 0.514 -9.162 1.00 0.00 N ATOM 405 CZ ARG A2054 11.102 0.220 -10.030 1.00 0.00 C ATOM 406 NH1 ARG A2054 11.283 -1.026 -10.457 1.00 0.00 N ATOM 407 NH2 ARG A2054 11.893 1.191 -10.473 1.00 0.00 N ATOM 0 H ARG A2054 6.424 1.849 -7.459 1.00 0.00 H new ATOM 0 HA ARG A2054 5.139 -0.428 -6.336 1.00 0.00 H new ATOM 0 HB2 ARG A2054 7.385 -1.499 -6.766 1.00 0.00 H new ATOM 0 HB3 ARG A2054 6.549 -0.841 -8.159 1.00 0.00 H new ATOM 0 HG2 ARG A2054 7.962 1.225 -7.938 1.00 0.00 H new ATOM 0 HG3 ARG A2054 8.869 0.406 -6.681 1.00 0.00 H new ATOM 0 HD2 ARG A2054 9.636 -1.291 -8.208 1.00 0.00 H new ATOM 0 HD3 ARG A2054 8.505 -0.789 -9.448 1.00 0.00 H new ATOM 0 HE ARG A2054 10.071 1.479 -8.837 1.00 0.00 H new ATOM 0 HH11 ARG A2054 10.674 -1.773 -10.123 1.00 0.00 H new ATOM 0 HH12 ARG A2054 12.031 -1.235 -11.119 1.00 0.00 H new ATOM 0 HH21 ARG A2054 11.754 2.149 -10.151 1.00 0.00 H new ATOM 0 HH22 ARG A2054 12.640 0.979 -11.135 1.00 0.00 H new ATOM 421 N ARG A2055 6.249 -0.890 -4.156 1.00 0.00 N ATOM 422 CA ARG A2055 6.567 -1.078 -2.727 1.00 0.00 C ATOM 423 C ARG A2055 8.027 -0.782 -2.413 1.00 0.00 C ATOM 424 O ARG A2055 8.324 -0.138 -1.401 1.00 0.00 O ATOM 425 CB ARG A2055 6.238 -2.530 -2.370 1.00 0.00 C ATOM 426 CG ARG A2055 6.657 -3.021 -0.996 1.00 0.00 C ATOM 427 CD ARG A2055 5.957 -2.309 0.132 1.00 0.00 C ATOM 428 NE ARG A2055 6.199 -2.971 1.413 1.00 0.00 N ATOM 429 CZ ARG A2055 6.440 -2.356 2.566 1.00 0.00 C ATOM 430 NH1 ARG A2055 6.595 -1.029 2.604 1.00 0.00 N ATOM 431 NH2 ARG A2055 6.524 -3.062 3.673 1.00 0.00 N ATOM 0 H ARG A2055 5.726 -1.675 -4.544 1.00 0.00 H new ATOM 0 HA ARG A2055 5.976 -0.378 -2.136 1.00 0.00 H new ATOM 0 HB2 ARG A2055 5.160 -2.664 -2.462 1.00 0.00 H new ATOM 0 HB3 ARG A2055 6.704 -3.175 -3.115 1.00 0.00 H new ATOM 0 HG2 ARG A2055 6.455 -4.090 -0.923 1.00 0.00 H new ATOM 0 HG3 ARG A2055 7.734 -2.892 -0.885 1.00 0.00 H new ATOM 0 HD2 ARG A2055 6.303 -1.277 0.183 1.00 0.00 H new ATOM 0 HD3 ARG A2055 4.886 -2.276 -0.066 1.00 0.00 H new ATOM 0 HE ARG A2055 6.181 -3.991 1.422 1.00 0.00 H new ATOM 0 HH11 ARG A2055 6.528 -0.483 1.745 1.00 0.00 H new ATOM 0 HH12 ARG A2055 6.780 -0.562 3.492 1.00 0.00 H new ATOM 0 HH21 ARG A2055 6.404 -4.075 3.642 1.00 0.00 H new ATOM 0 HH22 ARG A2055 6.709 -2.597 4.562 1.00 0.00 H new ATOM 445 N ALA A2056 8.908 -1.224 -3.300 1.00 0.00 N ATOM 446 CA ALA A2056 10.345 -1.018 -3.170 1.00 0.00 C ATOM 447 C ALA A2056 10.687 0.463 -3.016 1.00 0.00 C ATOM 448 O ALA A2056 11.537 0.822 -2.211 1.00 0.00 O ATOM 449 CB ALA A2056 11.072 -1.600 -4.373 1.00 0.00 C ATOM 0 H ALA A2056 8.643 -1.741 -4.139 1.00 0.00 H new ATOM 0 HA ALA A2056 10.674 -1.534 -2.268 1.00 0.00 H new ATOM 0 HB1 ALA A2056 12.144 -1.439 -4.263 1.00 0.00 H new ATOM 0 HB2 ALA A2056 10.870 -2.669 -4.438 1.00 0.00 H new ATOM 0 HB3 ALA A2056 10.723 -1.109 -5.282 1.00 0.00 H new ATOM 455 N GLU A2057 9.999 1.312 -3.761 1.00 0.00 N ATOM 456 CA GLU A2057 10.247 2.757 -3.699 1.00 0.00 C ATOM 457 C GLU A2057 9.293 3.418 -2.705 1.00 0.00 C ATOM 458 O GLU A2057 9.657 4.341 -1.973 1.00 0.00 O ATOM 459 CB GLU A2057 10.029 3.384 -5.078 1.00 0.00 C ATOM 460 CG GLU A2057 10.820 2.727 -6.186 1.00 0.00 C ATOM 461 CD GLU A2057 10.672 3.427 -7.504 1.00 0.00 C ATOM 462 OE1 GLU A2057 11.438 4.369 -7.774 1.00 0.00 O ATOM 463 OE2 GLU A2057 9.810 3.035 -8.304 1.00 0.00 O ATOM 0 H GLU A2057 9.267 1.035 -4.415 1.00 0.00 H new ATOM 0 HA GLU A2057 11.276 2.914 -3.377 1.00 0.00 H new ATOM 0 HB2 GLU A2057 8.968 3.334 -5.324 1.00 0.00 H new ATOM 0 HB3 GLU A2057 10.296 4.440 -5.032 1.00 0.00 H new ATOM 0 HG2 GLU A2057 11.874 2.704 -5.909 1.00 0.00 H new ATOM 0 HG3 GLU A2057 10.496 1.692 -6.292 1.00 0.00 H new ATOM 470 N LEU A2058 8.091 2.891 -2.683 1.00 0.00 N ATOM 471 CA LEU A2058 6.951 3.402 -1.938 1.00 0.00 C ATOM 472 C LEU A2058 7.243 3.575 -0.443 1.00 0.00 C ATOM 473 O LEU A2058 6.832 4.575 0.148 1.00 0.00 O ATOM 474 CB LEU A2058 5.753 2.453 -2.206 1.00 0.00 C ATOM 475 CG LEU A2058 4.344 2.865 -1.767 1.00 0.00 C ATOM 476 CD1 LEU A2058 4.116 2.644 -0.284 1.00 0.00 C ATOM 477 CD2 LEU A2058 4.089 4.305 -2.135 1.00 0.00 C ATOM 0 H LEU A2058 7.864 2.048 -3.211 1.00 0.00 H new ATOM 0 HA LEU A2058 6.712 4.408 -2.282 1.00 0.00 H new ATOM 0 HB2 LEU A2058 5.718 2.268 -3.280 1.00 0.00 H new ATOM 0 HB3 LEU A2058 5.978 1.501 -1.726 1.00 0.00 H new ATOM 0 HG LEU A2058 3.635 2.227 -2.295 1.00 0.00 H new ATOM 0 HD11 LEU A2058 3.104 2.951 -0.022 1.00 0.00 H new ATOM 0 HD12 LEU A2058 4.247 1.588 -0.049 1.00 0.00 H new ATOM 0 HD13 LEU A2058 4.833 3.234 0.286 1.00 0.00 H new ATOM 0 HD21 LEU A2058 3.085 4.589 -1.819 1.00 0.00 H new ATOM 0 HD22 LEU A2058 4.820 4.943 -1.638 1.00 0.00 H new ATOM 0 HD23 LEU A2058 4.177 4.426 -3.215 1.00 0.00 H new ATOM 489 N GLU A2059 7.966 2.634 0.151 1.00 0.00 N ATOM 490 CA GLU A2059 8.261 2.713 1.578 1.00 0.00 C ATOM 491 C GLU A2059 9.074 3.971 1.926 1.00 0.00 C ATOM 492 O GLU A2059 8.745 4.691 2.865 1.00 0.00 O ATOM 493 CB GLU A2059 8.950 1.440 2.092 1.00 0.00 C ATOM 494 CG GLU A2059 10.247 1.081 1.389 1.00 0.00 C ATOM 495 CD GLU A2059 10.959 -0.060 2.061 1.00 0.00 C ATOM 496 OE1 GLU A2059 11.496 0.144 3.185 1.00 0.00 O ATOM 497 OE2 GLU A2059 11.005 -1.160 1.503 1.00 0.00 O ATOM 0 H GLU A2059 8.354 1.819 -0.323 1.00 0.00 H new ATOM 0 HA GLU A2059 7.304 2.793 2.093 1.00 0.00 H new ATOM 0 HB2 GLU A2059 9.153 1.560 3.156 1.00 0.00 H new ATOM 0 HB3 GLU A2059 8.257 0.605 1.992 1.00 0.00 H new ATOM 0 HG2 GLU A2059 10.036 0.816 0.353 1.00 0.00 H new ATOM 0 HG3 GLU A2059 10.901 1.953 1.368 1.00 0.00 H new ATOM 504 N MET A2060 10.086 4.262 1.120 1.00 0.00 N ATOM 505 CA MET A2060 10.934 5.428 1.339 1.00 0.00 C ATOM 506 C MET A2060 10.162 6.692 1.003 1.00 0.00 C ATOM 507 O MET A2060 10.266 7.706 1.695 1.00 0.00 O ATOM 508 CB MET A2060 12.202 5.341 0.474 1.00 0.00 C ATOM 509 CG MET A2060 13.129 6.550 0.594 1.00 0.00 C ATOM 510 SD MET A2060 14.577 6.443 -0.487 1.00 0.00 S ATOM 511 CE MET A2060 15.410 4.999 0.176 1.00 0.00 C ATOM 0 H MET A2060 10.341 3.704 0.305 1.00 0.00 H new ATOM 0 HA MET A2060 11.231 5.455 2.387 1.00 0.00 H new ATOM 0 HB2 MET A2060 12.756 4.444 0.751 1.00 0.00 H new ATOM 0 HB3 MET A2060 11.909 5.225 -0.569 1.00 0.00 H new ATOM 0 HG2 MET A2060 12.570 7.454 0.354 1.00 0.00 H new ATOM 0 HG3 MET A2060 13.461 6.645 1.628 1.00 0.00 H new ATOM 0 HE1 MET A2060 16.437 4.973 -0.187 1.00 0.00 H new ATOM 0 HE2 MET A2060 15.411 5.047 1.265 1.00 0.00 H new ATOM 0 HE3 MET A2060 14.888 4.098 -0.147 1.00 0.00 H new ATOM 521 N TRP A2061 9.358 6.593 -0.040 1.00 0.00 N ATOM 522 CA TRP A2061 8.556 7.693 -0.541 1.00 0.00 C ATOM 523 C TRP A2061 7.584 8.188 0.541 1.00 0.00 C ATOM 524 O TRP A2061 7.461 9.387 0.774 1.00 0.00 O ATOM 525 CB TRP A2061 7.813 7.225 -1.796 1.00 0.00 C ATOM 526 CG TRP A2061 7.037 8.280 -2.516 1.00 0.00 C ATOM 527 CD1 TRP A2061 7.534 9.242 -3.344 1.00 0.00 C ATOM 528 CD2 TRP A2061 5.621 8.458 -2.503 1.00 0.00 C ATOM 529 NE1 TRP A2061 6.512 10.005 -3.841 1.00 0.00 N ATOM 530 CE2 TRP A2061 5.328 9.547 -3.340 1.00 0.00 C ATOM 531 CE3 TRP A2061 4.574 7.805 -1.860 1.00 0.00 C ATOM 532 CZ2 TRP A2061 4.025 9.992 -3.555 1.00 0.00 C ATOM 533 CZ3 TRP A2061 3.287 8.246 -2.072 1.00 0.00 C ATOM 534 CH2 TRP A2061 3.023 9.327 -2.914 1.00 0.00 C ATOM 0 H TRP A2061 9.242 5.730 -0.572 1.00 0.00 H new ATOM 0 HA TRP A2061 9.197 8.535 -0.802 1.00 0.00 H new ATOM 0 HB2 TRP A2061 8.538 6.797 -2.488 1.00 0.00 H new ATOM 0 HB3 TRP A2061 7.129 6.424 -1.515 1.00 0.00 H new ATOM 0 HD1 TRP A2061 8.580 9.382 -3.574 1.00 0.00 H new ATOM 0 HE1 TRP A2061 6.618 10.790 -4.483 1.00 0.00 H new ATOM 0 HE3 TRP A2061 4.767 6.967 -1.206 1.00 0.00 H new ATOM 0 HZ2 TRP A2061 3.818 10.830 -4.204 1.00 0.00 H new ATOM 0 HZ3 TRP A2061 2.467 7.746 -1.578 1.00 0.00 H new ATOM 0 HH2 TRP A2061 2.001 9.644 -3.061 1.00 0.00 H new ATOM 545 N LEU A2062 6.931 7.253 1.227 1.00 0.00 N ATOM 546 CA LEU A2062 6.019 7.606 2.309 1.00 0.00 C ATOM 547 C LEU A2062 6.751 8.257 3.468 1.00 0.00 C ATOM 548 O LEU A2062 6.257 9.212 4.057 1.00 0.00 O ATOM 549 CB LEU A2062 5.235 6.398 2.819 1.00 0.00 C ATOM 550 CG LEU A2062 4.176 5.815 1.889 1.00 0.00 C ATOM 551 CD1 LEU A2062 3.479 4.650 2.565 1.00 0.00 C ATOM 552 CD2 LEU A2062 3.160 6.878 1.501 1.00 0.00 C ATOM 0 H LEU A2062 7.016 6.251 1.054 1.00 0.00 H new ATOM 0 HA LEU A2062 5.314 8.322 1.887 1.00 0.00 H new ATOM 0 HB2 LEU A2062 5.947 5.608 3.058 1.00 0.00 H new ATOM 0 HB3 LEU A2062 4.748 6.680 3.752 1.00 0.00 H new ATOM 0 HG LEU A2062 4.667 5.460 0.983 1.00 0.00 H new ATOM 0 HD11 LEU A2062 2.724 4.239 1.895 1.00 0.00 H new ATOM 0 HD12 LEU A2062 4.210 3.878 2.805 1.00 0.00 H new ATOM 0 HD13 LEU A2062 3.001 4.994 3.482 1.00 0.00 H new ATOM 0 HD21 LEU A2062 2.413 6.442 0.837 1.00 0.00 H new ATOM 0 HD22 LEU A2062 2.671 7.258 2.398 1.00 0.00 H new ATOM 0 HD23 LEU A2062 3.667 7.696 0.989 1.00 0.00 H new ATOM 564 N GLN A2063 7.933 7.762 3.767 1.00 0.00 N ATOM 565 CA GLN A2063 8.725 8.264 4.877 1.00 0.00 C ATOM 566 C GLN A2063 9.186 9.696 4.654 1.00 0.00 C ATOM 567 O GLN A2063 9.375 10.452 5.608 1.00 0.00 O ATOM 568 CB GLN A2063 9.909 7.357 5.141 1.00 0.00 C ATOM 569 CG GLN A2063 9.525 5.973 5.643 1.00 0.00 C ATOM 570 CD GLN A2063 8.694 6.016 6.913 1.00 0.00 C ATOM 571 OE1 GLN A2063 7.460 6.068 6.873 1.00 0.00 O ATOM 572 NE2 GLN A2063 9.348 5.989 8.034 1.00 0.00 N ATOM 0 H GLN A2063 8.374 7.001 3.250 1.00 0.00 H new ATOM 0 HA GLN A2063 8.081 8.267 5.756 1.00 0.00 H new ATOM 0 HB2 GLN A2063 10.486 7.252 4.222 1.00 0.00 H new ATOM 0 HB3 GLN A2063 10.561 7.831 5.875 1.00 0.00 H new ATOM 0 HG2 GLN A2063 8.965 5.452 4.866 1.00 0.00 H new ATOM 0 HG3 GLN A2063 10.430 5.394 5.826 1.00 0.00 H new ATOM 0 HE21 GLN A2063 10.367 5.946 8.029 1.00 0.00 H new ATOM 0 HE22 GLN A2063 8.843 6.011 8.920 1.00 0.00 H new ATOM 581 N GLY A2064 9.349 10.066 3.406 1.00 0.00 N ATOM 582 CA GLY A2064 9.722 11.433 3.065 1.00 0.00 C ATOM 583 C GLY A2064 8.597 12.423 3.339 1.00 0.00 C ATOM 584 O GLY A2064 8.822 13.636 3.381 1.00 0.00 O ATOM 0 H GLY A2064 9.231 9.446 2.605 1.00 0.00 H new ATOM 0 HA2 GLY A2064 10.604 11.721 3.638 1.00 0.00 H new ATOM 0 HA3 GLY A2064 9.997 11.481 2.011 1.00 0.00 H new ATOM 588 N HIS A2065 7.404 11.883 3.547 1.00 0.00 N ATOM 589 CA HIS A2065 6.184 12.626 3.844 1.00 0.00 C ATOM 590 C HIS A2065 5.669 13.394 2.626 1.00 0.00 C ATOM 591 O HIS A2065 5.927 14.590 2.460 1.00 0.00 O ATOM 592 CB HIS A2065 6.309 13.532 5.104 1.00 0.00 C ATOM 593 CG HIS A2065 5.046 14.262 5.478 1.00 0.00 C ATOM 594 ND1 HIS A2065 4.825 15.598 5.226 1.00 0.00 N ATOM 595 CD2 HIS A2065 3.932 13.813 6.098 1.00 0.00 C ATOM 596 CE1 HIS A2065 3.616 15.913 5.689 1.00 0.00 C ATOM 597 NE2 HIS A2065 3.025 14.860 6.230 1.00 0.00 N ATOM 0 H HIS A2065 7.252 10.875 3.512 1.00 0.00 H new ATOM 0 HA HIS A2065 5.430 11.879 4.092 1.00 0.00 H new ATOM 0 HB2 HIS A2065 6.621 12.917 5.948 1.00 0.00 H new ATOM 0 HB3 HIS A2065 7.099 14.263 4.933 1.00 0.00 H new ATOM 0 HD2 HIS A2065 3.771 12.801 6.438 1.00 0.00 H new ATOM 0 HE1 HIS A2065 3.176 16.898 5.630 1.00 0.00 H new ATOM 0 HE2 HIS A2065 2.098 14.823 6.655 1.00 0.00 H new ATOM 605 N PRO A2066 4.984 12.695 1.718 1.00 0.00 N ATOM 606 CA PRO A2066 4.373 13.315 0.560 1.00 0.00 C ATOM 607 C PRO A2066 2.913 13.667 0.851 1.00 0.00 C ATOM 608 O PRO A2066 2.170 14.084 -0.034 1.00 0.00 O ATOM 609 CB PRO A2066 4.459 12.207 -0.485 1.00 0.00 C ATOM 610 CG PRO A2066 4.333 10.935 0.299 1.00 0.00 C ATOM 611 CD PRO A2066 4.816 11.224 1.699 1.00 0.00 C ATOM 0 HA PRO A2066 4.852 14.245 0.254 1.00 0.00 H new ATOM 0 HB2 PRO A2066 3.663 12.297 -1.224 1.00 0.00 H new ATOM 0 HB3 PRO A2066 5.404 12.246 -1.027 1.00 0.00 H new ATOM 0 HG2 PRO A2066 3.298 10.592 0.312 1.00 0.00 H new ATOM 0 HG3 PRO A2066 4.926 10.142 -0.157 1.00 0.00 H new ATOM 0 HD2 PRO A2066 4.095 10.894 2.447 1.00 0.00 H new ATOM 0 HD3 PRO A2066 5.754 10.711 1.912 1.00 0.00 H new ATOM 619 N GLU A2067 2.526 13.465 2.128 1.00 0.00 N ATOM 620 CA GLU A2067 1.167 13.705 2.667 1.00 0.00 C ATOM 621 C GLU A2067 0.196 12.612 2.218 1.00 0.00 C ATOM 622 O GLU A2067 -1.033 12.717 2.359 1.00 0.00 O ATOM 623 CB GLU A2067 0.656 15.107 2.338 1.00 0.00 C ATOM 624 CG GLU A2067 1.605 16.203 2.790 1.00 0.00 C ATOM 625 CD GLU A2067 1.144 17.561 2.395 1.00 0.00 C ATOM 626 OE1 GLU A2067 1.237 17.906 1.187 1.00 0.00 O ATOM 627 OE2 GLU A2067 0.664 18.306 3.257 1.00 0.00 O ATOM 0 H GLU A2067 3.171 13.119 2.838 1.00 0.00 H new ATOM 0 HA GLU A2067 1.232 13.654 3.754 1.00 0.00 H new ATOM 0 HB2 GLU A2067 0.501 15.189 1.262 1.00 0.00 H new ATOM 0 HB3 GLU A2067 -0.314 15.255 2.812 1.00 0.00 H new ATOM 0 HG2 GLU A2067 1.712 16.161 3.874 1.00 0.00 H new ATOM 0 HG3 GLU A2067 2.592 16.021 2.365 1.00 0.00 H new ATOM 634 N PHE A2068 0.771 11.561 1.697 1.00 0.00 N ATOM 635 CA PHE A2068 0.051 10.378 1.316 1.00 0.00 C ATOM 636 C PHE A2068 0.298 9.334 2.368 1.00 0.00 C ATOM 637 O PHE A2068 1.381 9.287 2.954 1.00 0.00 O ATOM 638 CB PHE A2068 0.508 9.826 -0.050 1.00 0.00 C ATOM 639 CG PHE A2068 0.136 10.638 -1.272 1.00 0.00 C ATOM 640 CD1 PHE A2068 0.756 11.841 -1.550 1.00 0.00 C ATOM 641 CD2 PHE A2068 -0.816 10.167 -2.161 1.00 0.00 C ATOM 642 CE1 PHE A2068 0.433 12.562 -2.686 1.00 0.00 C ATOM 643 CE2 PHE A2068 -1.146 10.882 -3.294 1.00 0.00 C ATOM 644 CZ PHE A2068 -0.522 12.082 -3.556 1.00 0.00 C ATOM 0 H PHE A2068 1.774 11.503 1.522 1.00 0.00 H new ATOM 0 HA PHE A2068 -1.006 10.630 1.228 1.00 0.00 H new ATOM 0 HB2 PHE A2068 1.593 9.721 -0.029 1.00 0.00 H new ATOM 0 HB3 PHE A2068 0.093 8.825 -0.168 1.00 0.00 H new ATOM 0 HD1 PHE A2068 1.503 12.224 -0.871 1.00 0.00 H new ATOM 0 HD2 PHE A2068 -1.308 9.226 -1.964 1.00 0.00 H new ATOM 0 HE1 PHE A2068 0.929 13.500 -2.891 1.00 0.00 H new ATOM 0 HE2 PHE A2068 -1.893 10.501 -3.975 1.00 0.00 H new ATOM 0 HZ PHE A2068 -0.780 12.645 -4.441 1.00 0.00 H new ATOM 654 N ALA A2069 -0.687 8.548 2.634 1.00 0.00 N ATOM 655 CA ALA A2069 -0.566 7.462 3.558 1.00 0.00 C ATOM 656 C ALA A2069 -0.894 6.191 2.830 1.00 0.00 C ATOM 657 O ALA A2069 -1.519 6.241 1.757 1.00 0.00 O ATOM 658 CB ALA A2069 -1.504 7.651 4.732 1.00 0.00 C ATOM 0 H ALA A2069 -1.612 8.638 2.214 1.00 0.00 H new ATOM 0 HA ALA A2069 0.450 7.421 3.950 1.00 0.00 H new ATOM 0 HB1 ALA A2069 -1.396 6.814 5.422 1.00 0.00 H new ATOM 0 HB2 ALA A2069 -1.260 8.580 5.247 1.00 0.00 H new ATOM 0 HB3 ALA A2069 -2.532 7.695 4.373 1.00 0.00 H new ATOM 664 N VAL A2070 -0.466 5.078 3.371 1.00 0.00 N ATOM 665 CA VAL A2070 -0.742 3.792 2.777 1.00 0.00 C ATOM 666 C VAL A2070 -2.234 3.469 2.905 1.00 0.00 C ATOM 667 O VAL A2070 -2.830 3.659 3.987 1.00 0.00 O ATOM 668 CB VAL A2070 0.150 2.659 3.399 1.00 0.00 C ATOM 669 CG1 VAL A2070 0.005 2.582 4.914 1.00 0.00 C ATOM 670 CG2 VAL A2070 -0.155 1.309 2.769 1.00 0.00 C ATOM 0 H VAL A2070 0.081 5.036 4.231 1.00 0.00 H new ATOM 0 HA VAL A2070 -0.487 3.841 1.718 1.00 0.00 H new ATOM 0 HB VAL A2070 1.185 2.919 3.179 1.00 0.00 H new ATOM 0 HG11 VAL A2070 0.640 1.785 5.300 1.00 0.00 H new ATOM 0 HG12 VAL A2070 0.305 3.532 5.357 1.00 0.00 H new ATOM 0 HG13 VAL A2070 -1.034 2.375 5.170 1.00 0.00 H new ATOM 0 HG21 VAL A2070 0.478 0.545 3.220 1.00 0.00 H new ATOM 0 HG22 VAL A2070 -1.202 1.057 2.937 1.00 0.00 H new ATOM 0 HG23 VAL A2070 0.040 1.355 1.698 1.00 0.00 H new ATOM 680 N ASP A2071 -2.835 3.045 1.795 1.00 0.00 N ATOM 681 CA ASP A2071 -4.253 2.692 1.743 1.00 0.00 C ATOM 682 C ASP A2071 -4.563 1.576 2.742 1.00 0.00 C ATOM 683 O ASP A2071 -4.023 0.461 2.640 1.00 0.00 O ATOM 684 CB ASP A2071 -4.658 2.257 0.330 1.00 0.00 C ATOM 685 CG ASP A2071 -6.084 1.757 0.253 1.00 0.00 C ATOM 686 OD1 ASP A2071 -7.026 2.572 0.108 1.00 0.00 O ATOM 687 OD2 ASP A2071 -6.290 0.544 0.333 1.00 0.00 O ATOM 0 H ASP A2071 -2.351 2.936 0.904 1.00 0.00 H new ATOM 0 HA ASP A2071 -4.830 3.577 2.010 1.00 0.00 H new ATOM 0 HB2 ASP A2071 -4.536 3.098 -0.352 1.00 0.00 H new ATOM 0 HB3 ASP A2071 -3.984 1.471 -0.010 1.00 0.00 H new ATOM 692 N PRO A2072 -5.427 1.856 3.725 1.00 0.00 N ATOM 693 CA PRO A2072 -5.758 0.901 4.778 1.00 0.00 C ATOM 694 C PRO A2072 -6.551 -0.313 4.281 1.00 0.00 C ATOM 695 O PRO A2072 -6.619 -1.342 4.959 1.00 0.00 O ATOM 696 CB PRO A2072 -6.580 1.723 5.776 1.00 0.00 C ATOM 697 CG PRO A2072 -7.128 2.861 4.992 1.00 0.00 C ATOM 698 CD PRO A2072 -6.130 3.145 3.904 1.00 0.00 C ATOM 0 HA PRO A2072 -4.856 0.466 5.208 1.00 0.00 H new ATOM 0 HB2 PRO A2072 -7.380 1.125 6.213 1.00 0.00 H new ATOM 0 HB3 PRO A2072 -5.960 2.076 6.600 1.00 0.00 H new ATOM 0 HG2 PRO A2072 -8.101 2.610 4.571 1.00 0.00 H new ATOM 0 HG3 PRO A2072 -7.272 3.736 5.626 1.00 0.00 H new ATOM 0 HD2 PRO A2072 -6.621 3.464 2.984 1.00 0.00 H new ATOM 0 HD3 PRO A2072 -5.441 3.940 4.190 1.00 0.00 H new ATOM 706 N ARG A2073 -7.118 -0.221 3.102 1.00 0.00 N ATOM 707 CA ARG A2073 -7.888 -1.319 2.565 1.00 0.00 C ATOM 708 C ARG A2073 -6.948 -2.357 1.969 1.00 0.00 C ATOM 709 O ARG A2073 -7.200 -3.558 2.032 1.00 0.00 O ATOM 710 CB ARG A2073 -8.915 -0.830 1.544 1.00 0.00 C ATOM 711 CG ARG A2073 -9.831 -1.916 1.027 1.00 0.00 C ATOM 712 CD ARG A2073 -10.918 -1.342 0.155 1.00 0.00 C ATOM 713 NE ARG A2073 -11.857 -2.378 -0.276 1.00 0.00 N ATOM 714 CZ ARG A2073 -13.142 -2.451 0.090 1.00 0.00 C ATOM 715 NH1 ARG A2073 -13.631 -1.623 1.006 1.00 0.00 N ATOM 716 NH2 ARG A2073 -13.921 -3.378 -0.437 1.00 0.00 N ATOM 0 H ARG A2073 -7.062 0.599 2.498 1.00 0.00 H new ATOM 0 HA ARG A2073 -8.450 -1.787 3.373 1.00 0.00 H new ATOM 0 HB2 ARG A2073 -9.519 -0.045 1.999 1.00 0.00 H new ATOM 0 HB3 ARG A2073 -8.389 -0.380 0.702 1.00 0.00 H new ATOM 0 HG2 ARG A2073 -9.252 -2.644 0.459 1.00 0.00 H new ATOM 0 HG3 ARG A2073 -10.278 -2.449 1.866 1.00 0.00 H new ATOM 0 HD2 ARG A2073 -11.455 -0.567 0.702 1.00 0.00 H new ATOM 0 HD3 ARG A2073 -10.473 -0.866 -0.718 1.00 0.00 H new ATOM 0 HE ARG A2073 -11.505 -3.100 -0.904 1.00 0.00 H new ATOM 0 HH11 ARG A2073 -13.026 -0.924 1.437 1.00 0.00 H new ATOM 0 HH12 ARG A2073 -14.612 -1.686 1.279 1.00 0.00 H new ATOM 0 HH21 ARG A2073 -13.542 -4.034 -1.120 1.00 0.00 H new ATOM 0 HH22 ARG A2073 -14.901 -3.438 -0.161 1.00 0.00 H new ATOM 730 N PHE A2074 -5.850 -1.890 1.417 1.00 0.00 N ATOM 731 CA PHE A2074 -4.835 -2.775 0.903 1.00 0.00 C ATOM 732 C PHE A2074 -4.111 -3.446 2.062 1.00 0.00 C ATOM 733 O PHE A2074 -3.687 -4.599 1.959 1.00 0.00 O ATOM 734 CB PHE A2074 -3.844 -2.037 0.005 1.00 0.00 C ATOM 735 CG PHE A2074 -2.876 -2.953 -0.704 1.00 0.00 C ATOM 736 CD1 PHE A2074 -3.229 -3.550 -1.900 1.00 0.00 C ATOM 737 CD2 PHE A2074 -1.627 -3.228 -0.168 1.00 0.00 C ATOM 738 CE1 PHE A2074 -2.360 -4.397 -2.555 1.00 0.00 C ATOM 739 CE2 PHE A2074 -0.757 -4.079 -0.817 1.00 0.00 C ATOM 740 CZ PHE A2074 -1.121 -4.664 -2.010 1.00 0.00 C ATOM 0 H PHE A2074 -5.639 -0.897 1.314 1.00 0.00 H new ATOM 0 HA PHE A2074 -5.321 -3.534 0.290 1.00 0.00 H new ATOM 0 HB2 PHE A2074 -4.397 -1.462 -0.737 1.00 0.00 H new ATOM 0 HB3 PHE A2074 -3.282 -1.323 0.607 1.00 0.00 H new ATOM 0 HD1 PHE A2074 -4.200 -3.350 -2.328 1.00 0.00 H new ATOM 0 HD2 PHE A2074 -1.333 -2.772 0.766 1.00 0.00 H new ATOM 0 HE1 PHE A2074 -2.648 -4.850 -3.492 1.00 0.00 H new ATOM 0 HE2 PHE A2074 0.212 -4.287 -0.389 1.00 0.00 H new ATOM 0 HZ PHE A2074 -0.438 -5.330 -2.517 1.00 0.00 H new ATOM 750 N LEU A2075 -3.996 -2.729 3.183 1.00 0.00 N ATOM 751 CA LEU A2075 -3.400 -3.293 4.397 1.00 0.00 C ATOM 752 C LEU A2075 -4.179 -4.521 4.844 1.00 0.00 C ATOM 753 O LEU A2075 -3.603 -5.489 5.334 1.00 0.00 O ATOM 754 CB LEU A2075 -3.333 -2.265 5.535 1.00 0.00 C ATOM 755 CG LEU A2075 -2.420 -1.055 5.316 1.00 0.00 C ATOM 756 CD1 LEU A2075 -2.465 -0.134 6.527 1.00 0.00 C ATOM 757 CD2 LEU A2075 -0.986 -1.505 5.053 1.00 0.00 C ATOM 0 H LEU A2075 -4.306 -1.762 3.275 1.00 0.00 H new ATOM 0 HA LEU A2075 -2.377 -3.582 4.155 1.00 0.00 H new ATOM 0 HB2 LEU A2075 -4.343 -1.900 5.723 1.00 0.00 H new ATOM 0 HB3 LEU A2075 -3.006 -2.779 6.439 1.00 0.00 H new ATOM 0 HG LEU A2075 -2.778 -0.508 4.443 1.00 0.00 H new ATOM 0 HD11 LEU A2075 -1.812 0.722 6.358 1.00 0.00 H new ATOM 0 HD12 LEU A2075 -3.486 0.214 6.682 1.00 0.00 H new ATOM 0 HD13 LEU A2075 -2.129 -0.678 7.410 1.00 0.00 H new ATOM 0 HD21 LEU A2075 -0.353 -0.631 4.900 1.00 0.00 H new ATOM 0 HD22 LEU A2075 -0.620 -2.073 5.908 1.00 0.00 H new ATOM 0 HD23 LEU A2075 -0.959 -2.133 4.162 1.00 0.00 H new ATOM 769 N ALA A2076 -5.485 -4.501 4.597 1.00 0.00 N ATOM 770 CA ALA A2076 -6.344 -5.625 4.911 1.00 0.00 C ATOM 771 C ALA A2076 -5.935 -6.875 4.112 1.00 0.00 C ATOM 772 O ALA A2076 -6.076 -7.991 4.592 1.00 0.00 O ATOM 773 CB ALA A2076 -7.800 -5.273 4.665 1.00 0.00 C ATOM 0 H ALA A2076 -5.970 -3.708 4.176 1.00 0.00 H new ATOM 0 HA ALA A2076 -6.225 -5.855 5.970 1.00 0.00 H new ATOM 0 HB1 ALA A2076 -8.428 -6.131 4.907 1.00 0.00 H new ATOM 0 HB2 ALA A2076 -8.081 -4.428 5.294 1.00 0.00 H new ATOM 0 HB3 ALA A2076 -7.938 -5.007 3.617 1.00 0.00 H new ATOM 779 N TYR A2077 -5.396 -6.676 2.913 1.00 0.00 N ATOM 780 CA TYR A2077 -4.915 -7.791 2.088 1.00 0.00 C ATOM 781 C TYR A2077 -3.632 -8.364 2.669 1.00 0.00 C ATOM 782 O TYR A2077 -3.364 -9.567 2.568 1.00 0.00 O ATOM 783 CB TYR A2077 -4.682 -7.385 0.627 1.00 0.00 C ATOM 784 CG TYR A2077 -5.922 -6.993 -0.141 1.00 0.00 C ATOM 785 CD1 TYR A2077 -7.034 -7.826 -0.180 1.00 0.00 C ATOM 786 CD2 TYR A2077 -5.964 -5.813 -0.864 1.00 0.00 C ATOM 787 CE1 TYR A2077 -8.150 -7.487 -0.917 1.00 0.00 C ATOM 788 CE2 TYR A2077 -7.076 -5.463 -1.596 1.00 0.00 C ATOM 789 CZ TYR A2077 -8.167 -6.303 -1.619 1.00 0.00 C ATOM 790 OH TYR A2077 -9.272 -5.969 -2.375 1.00 0.00 O ATOM 0 H TYR A2077 -5.279 -5.757 2.487 1.00 0.00 H new ATOM 0 HA TYR A2077 -5.698 -8.549 2.098 1.00 0.00 H new ATOM 0 HB2 TYR A2077 -3.983 -6.549 0.607 1.00 0.00 H new ATOM 0 HB3 TYR A2077 -4.201 -8.215 0.109 1.00 0.00 H new ATOM 0 HD1 TYR A2077 -7.024 -8.752 0.375 1.00 0.00 H new ATOM 0 HD2 TYR A2077 -5.108 -5.155 -0.853 1.00 0.00 H new ATOM 0 HE1 TYR A2077 -9.005 -8.146 -0.943 1.00 0.00 H new ATOM 0 HE2 TYR A2077 -7.093 -4.535 -2.149 1.00 0.00 H new ATOM 0 HH TYR A2077 -9.123 -5.102 -2.806 1.00 0.00 H new ATOM 800 N MET A2078 -2.837 -7.504 3.277 1.00 0.00 N ATOM 801 CA MET A2078 -1.592 -7.930 3.902 1.00 0.00 C ATOM 802 C MET A2078 -1.896 -8.734 5.166 1.00 0.00 C ATOM 803 O MET A2078 -1.167 -9.660 5.523 1.00 0.00 O ATOM 804 CB MET A2078 -0.700 -6.717 4.211 1.00 0.00 C ATOM 805 CG MET A2078 0.658 -7.073 4.818 1.00 0.00 C ATOM 806 SD MET A2078 1.711 -5.628 5.108 1.00 0.00 S ATOM 807 CE MET A2078 1.933 -5.003 3.435 1.00 0.00 C ATOM 0 H MET A2078 -3.028 -6.505 3.353 1.00 0.00 H new ATOM 0 HA MET A2078 -1.046 -8.571 3.211 1.00 0.00 H new ATOM 0 HB2 MET A2078 -0.538 -6.156 3.291 1.00 0.00 H new ATOM 0 HB3 MET A2078 -1.230 -6.057 4.897 1.00 0.00 H new ATOM 0 HG2 MET A2078 0.501 -7.595 5.762 1.00 0.00 H new ATOM 0 HG3 MET A2078 1.176 -7.764 4.153 1.00 0.00 H new ATOM 0 HE1 MET A2078 2.802 -4.346 3.404 1.00 0.00 H new ATOM 0 HE2 MET A2078 2.086 -5.838 2.752 1.00 0.00 H new ATOM 0 HE3 MET A2078 1.046 -4.446 3.134 1.00 0.00 H new