USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=7 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= -2.29! C(o=-1.4!,f=-6.1!) USER MOD Set 1.2: A2045 THR OG1 : rot 99:sc= 0.867 USER MOD Single : A2034 THR OG1 : rot 180:sc= 0.0261 USER MOD Single : A2041 LYS NZ :NH3+ 142:sc= 2.27 (180deg=1.33) USER MOD Single : A2060 MET CE :methyl -156:sc= -0.419 (180deg=-1.49) USER MOD Single : A2063 GLN : amide:sc= 0.59 K(o=0.59,f=-0.12) USER MOD Single : A2065 HIS : no HE2:sc= 1.04 K(o=1,f=-3.1!) USER MOD Single : A2077 TYR OH : rot 180:sc= 0 USER MOD Single : A2078 MET CE :methyl -168:sc= -0.0423 (180deg=-0.273) USER MOD ----------------------------------------------------------------- ATOM 60 N LEU A2032 7.539 -6.877 -3.056 1.00 0.00 N ATOM 61 CA LEU A2032 8.323 -5.673 -3.456 1.00 0.00 C ATOM 62 C LEU A2032 7.835 -4.961 -4.736 1.00 0.00 C ATOM 63 O LEU A2032 7.580 -3.753 -4.714 1.00 0.00 O ATOM 64 CB LEU A2032 9.835 -5.982 -3.530 1.00 0.00 C ATOM 65 CG LEU A2032 10.534 -6.298 -2.198 1.00 0.00 C ATOM 66 CD1 LEU A2032 11.972 -6.716 -2.445 1.00 0.00 C ATOM 67 CD2 LEU A2032 10.498 -5.087 -1.270 1.00 0.00 C ATOM 0 HA LEU A2032 8.143 -4.955 -2.656 1.00 0.00 H new ATOM 0 HB2 LEU A2032 9.978 -6.829 -4.200 1.00 0.00 H new ATOM 0 HB3 LEU A2032 10.336 -5.128 -3.985 1.00 0.00 H new ATOM 0 HG LEU A2032 10.001 -7.120 -1.720 1.00 0.00 H new ATOM 0 HD11 LEU A2032 12.455 -6.937 -1.493 1.00 0.00 H new ATOM 0 HD12 LEU A2032 11.989 -7.605 -3.076 1.00 0.00 H new ATOM 0 HD13 LEU A2032 12.506 -5.907 -2.944 1.00 0.00 H new ATOM 0 HD21 LEU A2032 10.998 -5.332 -0.333 1.00 0.00 H new ATOM 0 HD22 LEU A2032 11.008 -4.249 -1.745 1.00 0.00 H new ATOM 0 HD23 LEU A2032 9.462 -4.814 -1.068 1.00 0.00 H new ATOM 79 N GLU A2033 7.687 -5.693 -5.826 1.00 0.00 N ATOM 80 CA GLU A2033 7.270 -5.117 -7.119 1.00 0.00 C ATOM 81 C GLU A2033 5.776 -4.771 -7.128 1.00 0.00 C ATOM 82 O GLU A2033 5.268 -4.133 -8.059 1.00 0.00 O ATOM 83 CB GLU A2033 7.610 -6.065 -8.276 1.00 0.00 C ATOM 84 CG GLU A2033 6.993 -7.452 -8.143 1.00 0.00 C ATOM 85 CD GLU A2033 7.266 -8.322 -9.336 1.00 0.00 C ATOM 86 OE1 GLU A2033 8.387 -8.851 -9.458 1.00 0.00 O ATOM 87 OE2 GLU A2033 6.363 -8.484 -10.202 1.00 0.00 O ATOM 0 H GLU A2033 7.848 -6.700 -5.854 1.00 0.00 H new ATOM 0 HA GLU A2033 7.827 -4.190 -7.256 1.00 0.00 H new ATOM 0 HB2 GLU A2033 7.273 -5.617 -9.211 1.00 0.00 H new ATOM 0 HB3 GLU A2033 8.693 -6.165 -8.343 1.00 0.00 H new ATOM 0 HG2 GLU A2033 7.385 -7.936 -7.248 1.00 0.00 H new ATOM 0 HG3 GLU A2033 5.916 -7.355 -8.007 1.00 0.00 H new ATOM 94 N THR A2034 5.101 -5.227 -6.112 1.00 0.00 N ATOM 95 CA THR A2034 3.700 -4.985 -5.880 1.00 0.00 C ATOM 96 C THR A2034 3.438 -3.470 -5.766 1.00 0.00 C ATOM 97 O THR A2034 4.142 -2.771 -5.033 1.00 0.00 O ATOM 98 CB THR A2034 3.365 -5.671 -4.563 1.00 0.00 C ATOM 99 OG1 THR A2034 3.782 -7.049 -4.640 1.00 0.00 O ATOM 100 CG2 THR A2034 1.891 -5.603 -4.202 1.00 0.00 C ATOM 0 H THR A2034 5.529 -5.804 -5.388 1.00 0.00 H new ATOM 0 HA THR A2034 3.088 -5.367 -6.697 1.00 0.00 H new ATOM 0 HB THR A2034 3.898 -5.139 -3.775 1.00 0.00 H new ATOM 0 HG1 THR A2034 3.573 -7.502 -3.796 1.00 0.00 H new ATOM 0 HG21 THR A2034 1.725 -6.112 -3.252 1.00 0.00 H new ATOM 0 HG22 THR A2034 1.586 -4.560 -4.113 1.00 0.00 H new ATOM 0 HG23 THR A2034 1.303 -6.088 -4.981 1.00 0.00 H new ATOM 108 N ARG A2035 2.454 -2.981 -6.490 1.00 0.00 N ATOM 109 CA ARG A2035 2.135 -1.567 -6.505 1.00 0.00 C ATOM 110 C ARG A2035 1.202 -1.261 -5.346 1.00 0.00 C ATOM 111 O ARG A2035 -0.010 -1.498 -5.435 1.00 0.00 O ATOM 112 CB ARG A2035 1.440 -1.163 -7.828 1.00 0.00 C ATOM 113 CG ARG A2035 2.125 -1.640 -9.110 1.00 0.00 C ATOM 114 CD ARG A2035 3.540 -1.106 -9.273 1.00 0.00 C ATOM 115 NE ARG A2035 3.600 0.362 -9.413 1.00 0.00 N ATOM 116 CZ ARG A2035 4.591 1.020 -10.042 1.00 0.00 C ATOM 117 NH1 ARG A2035 5.498 0.362 -10.737 1.00 0.00 N ATOM 118 NH2 ARG A2035 4.642 2.335 -10.004 1.00 0.00 N ATOM 0 H ARG A2035 1.852 -3.551 -7.085 1.00 0.00 H new ATOM 0 HA ARG A2035 3.063 -1.002 -6.416 1.00 0.00 H new ATOM 0 HB2 ARG A2035 0.422 -1.552 -7.816 1.00 0.00 H new ATOM 0 HB3 ARG A2035 1.365 -0.076 -7.861 1.00 0.00 H new ATOM 0 HG2 ARG A2035 2.153 -2.730 -9.114 1.00 0.00 H new ATOM 0 HG3 ARG A2035 1.527 -1.333 -9.968 1.00 0.00 H new ATOM 0 HD2 ARG A2035 4.135 -1.406 -8.410 1.00 0.00 H new ATOM 0 HD3 ARG A2035 3.995 -1.566 -10.150 1.00 0.00 H new ATOM 0 HE ARG A2035 2.843 0.912 -9.008 1.00 0.00 H new ATOM 0 HH11 ARG A2035 5.452 -0.655 -10.801 1.00 0.00 H new ATOM 0 HH12 ARG A2035 6.245 0.870 -11.210 1.00 0.00 H new ATOM 0 HH21 ARG A2035 3.929 2.859 -9.497 1.00 0.00 H new ATOM 0 HH22 ARG A2035 5.395 2.830 -10.482 1.00 0.00 H new ATOM 132 N ILE A2036 1.761 -0.820 -4.246 1.00 0.00 N ATOM 133 CA ILE A2036 0.975 -0.466 -3.082 1.00 0.00 C ATOM 134 C ILE A2036 0.252 0.868 -3.290 1.00 0.00 C ATOM 135 O ILE A2036 0.887 1.879 -3.584 1.00 0.00 O ATOM 136 CB ILE A2036 1.856 -0.416 -1.804 1.00 0.00 C ATOM 137 CG1 ILE A2036 2.453 -1.795 -1.519 1.00 0.00 C ATOM 138 CG2 ILE A2036 1.073 0.091 -0.592 1.00 0.00 C ATOM 139 CD1 ILE A2036 1.425 -2.893 -1.296 1.00 0.00 C ATOM 0 H ILE A2036 2.767 -0.696 -4.129 1.00 0.00 H new ATOM 0 HA ILE A2036 0.223 -1.243 -2.945 1.00 0.00 H new ATOM 0 HB ILE A2036 2.665 0.291 -1.987 1.00 0.00 H new ATOM 0 HG12 ILE A2036 3.094 -2.079 -2.354 1.00 0.00 H new ATOM 0 HG13 ILE A2036 3.090 -1.726 -0.637 1.00 0.00 H new ATOM 0 HG21 ILE A2036 1.726 0.111 0.281 1.00 0.00 H new ATOM 0 HG22 ILE A2036 0.704 1.097 -0.792 1.00 0.00 H new ATOM 0 HG23 ILE A2036 0.230 -0.573 -0.400 1.00 0.00 H new ATOM 0 HD11 ILE A2036 1.936 -3.836 -1.101 1.00 0.00 H new ATOM 0 HD12 ILE A2036 0.798 -2.637 -0.442 1.00 0.00 H new ATOM 0 HD13 ILE A2036 0.803 -2.995 -2.185 1.00 0.00 H new ATOM 151 N PRO A2037 -1.095 0.874 -3.164 1.00 0.00 N ATOM 152 CA PRO A2037 -1.889 2.086 -3.312 1.00 0.00 C ATOM 153 C PRO A2037 -1.641 3.068 -2.182 1.00 0.00 C ATOM 154 O PRO A2037 -1.526 2.678 -1.005 1.00 0.00 O ATOM 155 CB PRO A2037 -3.347 1.620 -3.255 1.00 0.00 C ATOM 156 CG PRO A2037 -3.318 0.130 -3.243 1.00 0.00 C ATOM 157 CD PRO A2037 -1.931 -0.294 -2.857 1.00 0.00 C ATOM 0 HA PRO A2037 -1.634 2.599 -4.239 1.00 0.00 H new ATOM 0 HB2 PRO A2037 -3.842 2.005 -2.364 1.00 0.00 H new ATOM 0 HB3 PRO A2037 -3.906 1.990 -4.115 1.00 0.00 H new ATOM 0 HG2 PRO A2037 -4.049 -0.261 -2.535 1.00 0.00 H new ATOM 0 HG3 PRO A2037 -3.580 -0.266 -4.224 1.00 0.00 H new ATOM 0 HD2 PRO A2037 -1.875 -0.556 -1.801 1.00 0.00 H new ATOM 0 HD3 PRO A2037 -1.612 -1.171 -3.421 1.00 0.00 H new ATOM 165 N VAL A2038 -1.577 4.316 -2.529 1.00 0.00 N ATOM 166 CA VAL A2038 -1.365 5.374 -1.577 1.00 0.00 C ATOM 167 C VAL A2038 -2.455 6.398 -1.725 1.00 0.00 C ATOM 168 O VAL A2038 -3.052 6.513 -2.795 1.00 0.00 O ATOM 169 CB VAL A2038 0.018 6.063 -1.745 1.00 0.00 C ATOM 170 CG1 VAL A2038 1.137 5.118 -1.388 1.00 0.00 C ATOM 171 CG2 VAL A2038 0.205 6.576 -3.162 1.00 0.00 C ATOM 0 H VAL A2038 -1.671 4.638 -3.492 1.00 0.00 H new ATOM 0 HA VAL A2038 -1.385 4.928 -0.583 1.00 0.00 H new ATOM 0 HB VAL A2038 0.046 6.913 -1.063 1.00 0.00 H new ATOM 0 HG11 VAL A2038 2.094 5.624 -1.514 1.00 0.00 H new ATOM 0 HG12 VAL A2038 1.028 4.800 -0.351 1.00 0.00 H new ATOM 0 HG13 VAL A2038 1.099 4.246 -2.041 1.00 0.00 H new ATOM 0 HG21 VAL A2038 1.181 7.053 -3.250 1.00 0.00 H new ATOM 0 HG22 VAL A2038 0.144 5.742 -3.862 1.00 0.00 H new ATOM 0 HG23 VAL A2038 -0.576 7.301 -3.392 1.00 0.00 H new ATOM 181 N ILE A2039 -2.727 7.112 -0.687 1.00 0.00 N ATOM 182 CA ILE A2039 -3.731 8.129 -0.726 1.00 0.00 C ATOM 183 C ILE A2039 -3.248 9.345 0.046 1.00 0.00 C ATOM 184 O ILE A2039 -2.328 9.240 0.864 1.00 0.00 O ATOM 185 CB ILE A2039 -5.088 7.641 -0.100 1.00 0.00 C ATOM 186 CG1 ILE A2039 -6.204 8.690 -0.382 1.00 0.00 C ATOM 187 CG2 ILE A2039 -4.913 7.403 1.419 1.00 0.00 C ATOM 188 CD1 ILE A2039 -7.580 8.376 0.147 1.00 0.00 C ATOM 0 H ILE A2039 -2.262 7.010 0.215 1.00 0.00 H new ATOM 0 HA ILE A2039 -3.907 8.377 -1.773 1.00 0.00 H new ATOM 0 HB ILE A2039 -5.383 6.697 -0.558 1.00 0.00 H new ATOM 0 HG12 ILE A2039 -5.888 9.644 0.039 1.00 0.00 H new ATOM 0 HG13 ILE A2039 -6.278 8.826 -1.461 1.00 0.00 H new ATOM 0 HG21 ILE A2039 -5.857 7.065 1.846 1.00 0.00 H new ATOM 0 HG22 ILE A2039 -4.149 6.643 1.583 1.00 0.00 H new ATOM 0 HG23 ILE A2039 -4.610 8.333 1.900 1.00 0.00 H new ATOM 0 HD11 ILE A2039 -8.264 9.183 -0.116 1.00 0.00 H new ATOM 0 HD12 ILE A2039 -7.934 7.443 -0.292 1.00 0.00 H new ATOM 0 HD13 ILE A2039 -7.538 8.274 1.231 1.00 0.00 H new ATOM 200 N ASN A2040 -3.813 10.488 -0.270 1.00 0.00 N ATOM 201 CA ASN A2040 -3.658 11.681 0.533 1.00 0.00 C ATOM 202 C ASN A2040 -4.081 11.391 1.929 1.00 0.00 C ATOM 203 O ASN A2040 -5.071 10.694 2.137 1.00 0.00 O ATOM 204 CB ASN A2040 -4.558 12.820 0.037 1.00 0.00 C ATOM 205 CG ASN A2040 -3.907 13.725 -0.991 1.00 0.00 C ATOM 206 OD1 ASN A2040 -4.591 14.315 -1.803 1.00 0.00 O ATOM 207 ND2 ASN A2040 -2.607 13.887 -0.935 1.00 0.00 N ATOM 0 H ASN A2040 -4.397 10.618 -1.096 1.00 0.00 H new ATOM 0 HA ASN A2040 -2.611 11.978 0.469 1.00 0.00 H new ATOM 0 HB2 ASN A2040 -5.463 12.391 -0.394 1.00 0.00 H new ATOM 0 HB3 ASN A2040 -4.866 13.423 0.891 1.00 0.00 H new ATOM 0 HD21 ASN A2040 -2.144 14.523 -1.585 1.00 0.00 H new ATOM 0 HD22 ASN A2040 -2.059 13.378 -0.242 1.00 0.00 H new ATOM 214 N LYS A2041 -3.382 11.915 2.889 1.00 0.00 N ATOM 215 CA LYS A2041 -3.842 11.779 4.240 1.00 0.00 C ATOM 216 C LYS A2041 -5.028 12.710 4.484 1.00 0.00 C ATOM 217 O LYS A2041 -5.742 12.568 5.453 1.00 0.00 O ATOM 218 CB LYS A2041 -2.755 11.953 5.289 1.00 0.00 C ATOM 219 CG LYS A2041 -1.620 10.936 5.224 1.00 0.00 C ATOM 220 CD LYS A2041 -0.938 10.901 6.566 1.00 0.00 C ATOM 221 CE LYS A2041 0.300 10.001 6.656 1.00 0.00 C ATOM 222 NZ LYS A2041 1.369 10.361 5.702 1.00 0.00 N ATOM 0 H LYS A2041 -2.510 12.430 2.769 1.00 0.00 H new ATOM 0 HA LYS A2041 -4.169 10.746 4.357 1.00 0.00 H new ATOM 0 HB2 LYS A2041 -2.332 12.952 5.188 1.00 0.00 H new ATOM 0 HB3 LYS A2041 -3.213 11.899 6.276 1.00 0.00 H new ATOM 0 HG2 LYS A2041 -2.008 9.950 4.970 1.00 0.00 H new ATOM 0 HG3 LYS A2041 -0.909 11.210 4.444 1.00 0.00 H new ATOM 0 HD2 LYS A2041 -0.647 11.917 6.832 1.00 0.00 H new ATOM 0 HD3 LYS A2041 -1.660 10.571 7.312 1.00 0.00 H new ATOM 0 HE2 LYS A2041 0.699 10.048 7.669 1.00 0.00 H new ATOM 0 HE3 LYS A2041 0.000 8.968 6.479 1.00 0.00 H new ATOM 0 HZ1 LYS A2041 2.296 10.239 6.157 1.00 0.00 H new ATOM 0 HZ2 LYS A2041 1.310 9.745 4.866 1.00 0.00 H new ATOM 0 HZ3 LYS A2041 1.254 11.353 5.410 1.00 0.00 H new ATOM 236 N VAL A2042 -5.246 13.654 3.551 1.00 0.00 N ATOM 237 CA VAL A2042 -6.432 14.529 3.584 1.00 0.00 C ATOM 238 C VAL A2042 -7.598 13.685 3.091 1.00 0.00 C ATOM 239 O VAL A2042 -8.769 13.967 3.351 1.00 0.00 O ATOM 240 CB VAL A2042 -6.275 15.773 2.636 1.00 0.00 C ATOM 241 CG1 VAL A2042 -7.471 16.717 2.737 1.00 0.00 C ATOM 242 CG2 VAL A2042 -4.991 16.533 2.919 1.00 0.00 C ATOM 0 H VAL A2042 -4.618 13.830 2.767 1.00 0.00 H new ATOM 0 HA VAL A2042 -6.579 14.909 4.595 1.00 0.00 H new ATOM 0 HB VAL A2042 -6.230 15.384 1.619 1.00 0.00 H new ATOM 0 HG11 VAL A2042 -7.324 17.564 2.067 1.00 0.00 H new ATOM 0 HG12 VAL A2042 -8.379 16.185 2.455 1.00 0.00 H new ATOM 0 HG13 VAL A2042 -7.565 17.077 3.761 1.00 0.00 H new ATOM 0 HG21 VAL A2042 -4.917 17.386 2.245 1.00 0.00 H new ATOM 0 HG22 VAL A2042 -4.997 16.885 3.950 1.00 0.00 H new ATOM 0 HG23 VAL A2042 -4.137 15.874 2.765 1.00 0.00 H new ATOM 252 N ASP A2043 -7.209 12.620 2.398 1.00 0.00 N ATOM 253 CA ASP A2043 -8.061 11.628 1.815 1.00 0.00 C ATOM 254 C ASP A2043 -8.751 12.148 0.640 1.00 0.00 C ATOM 255 O ASP A2043 -9.826 12.751 0.718 1.00 0.00 O ATOM 256 CB ASP A2043 -9.038 10.991 2.748 1.00 0.00 C ATOM 257 CG ASP A2043 -8.416 10.182 3.858 1.00 0.00 C ATOM 258 OD1 ASP A2043 -7.915 9.070 3.594 1.00 0.00 O ATOM 259 OD2 ASP A2043 -8.481 10.609 5.031 1.00 0.00 O ATOM 0 H ASP A2043 -6.222 12.428 2.226 1.00 0.00 H new ATOM 0 HA ASP A2043 -7.379 10.829 1.525 1.00 0.00 H new ATOM 0 HB2 ASP A2043 -9.659 11.771 3.189 1.00 0.00 H new ATOM 0 HB3 ASP A2043 -9.700 10.344 2.173 1.00 0.00 H new ATOM 264 N GLY A2044 -8.108 11.987 -0.440 1.00 0.00 N ATOM 265 CA GLY A2044 -8.655 12.410 -1.659 1.00 0.00 C ATOM 266 C GLY A2044 -7.929 11.826 -2.793 1.00 0.00 C ATOM 267 O GLY A2044 -8.444 10.960 -3.499 1.00 0.00 O ATOM 0 H GLY A2044 -7.185 11.558 -0.507 1.00 0.00 H new ATOM 0 HA2 GLY A2044 -9.706 12.124 -1.709 1.00 0.00 H new ATOM 0 HA3 GLY A2044 -8.618 13.498 -1.720 1.00 0.00 H new ATOM 271 N THR A2045 -6.712 12.245 -2.935 1.00 0.00 N ATOM 272 CA THR A2045 -5.883 11.771 -4.005 1.00 0.00 C ATOM 273 C THR A2045 -5.434 10.346 -3.733 1.00 0.00 C ATOM 274 O THR A2045 -4.573 10.118 -2.894 1.00 0.00 O ATOM 275 CB THR A2045 -4.660 12.677 -4.170 1.00 0.00 C ATOM 276 OG1 THR A2045 -5.097 14.026 -4.438 1.00 0.00 O ATOM 277 CG2 THR A2045 -3.743 12.195 -5.278 1.00 0.00 C ATOM 0 H THR A2045 -6.263 12.922 -2.318 1.00 0.00 H new ATOM 0 HA THR A2045 -6.465 11.789 -4.926 1.00 0.00 H new ATOM 0 HB THR A2045 -4.089 12.648 -3.242 1.00 0.00 H new ATOM 0 HG1 THR A2045 -5.062 14.552 -3.612 1.00 0.00 H new ATOM 0 HG21 THR A2045 -2.888 12.866 -5.361 1.00 0.00 H new ATOM 0 HG22 THR A2045 -3.393 11.189 -5.049 1.00 0.00 H new ATOM 0 HG23 THR A2045 -4.288 12.183 -6.222 1.00 0.00 H new ATOM 285 N LEU A2046 -6.081 9.415 -4.366 1.00 0.00 N ATOM 286 CA LEU A2046 -5.704 8.032 -4.284 1.00 0.00 C ATOM 287 C LEU A2046 -4.872 7.721 -5.500 1.00 0.00 C ATOM 288 O LEU A2046 -5.171 8.212 -6.586 1.00 0.00 O ATOM 289 CB LEU A2046 -6.953 7.138 -4.264 1.00 0.00 C ATOM 290 CG LEU A2046 -6.709 5.621 -4.205 1.00 0.00 C ATOM 291 CD1 LEU A2046 -6.059 5.212 -2.894 1.00 0.00 C ATOM 292 CD2 LEU A2046 -8.001 4.859 -4.428 1.00 0.00 C ATOM 0 H LEU A2046 -6.892 9.592 -4.959 1.00 0.00 H new ATOM 0 HA LEU A2046 -5.142 7.844 -3.369 1.00 0.00 H new ATOM 0 HB2 LEU A2046 -7.561 7.420 -3.404 1.00 0.00 H new ATOM 0 HB3 LEU A2046 -7.542 7.355 -5.155 1.00 0.00 H new ATOM 0 HG LEU A2046 -6.018 5.366 -5.008 1.00 0.00 H new ATOM 0 HD11 LEU A2046 -5.901 4.133 -2.887 1.00 0.00 H new ATOM 0 HD12 LEU A2046 -5.100 5.720 -2.789 1.00 0.00 H new ATOM 0 HD13 LEU A2046 -6.709 5.489 -2.064 1.00 0.00 H new ATOM 0 HD21 LEU A2046 -7.804 3.788 -4.382 1.00 0.00 H new ATOM 0 HD22 LEU A2046 -8.721 5.129 -3.655 1.00 0.00 H new ATOM 0 HD23 LEU A2046 -8.408 5.111 -5.407 1.00 0.00 H new ATOM 304 N LEU A2047 -3.833 6.978 -5.325 1.00 0.00 N ATOM 305 CA LEU A2047 -2.986 6.579 -6.414 1.00 0.00 C ATOM 306 C LEU A2047 -2.929 5.072 -6.454 1.00 0.00 C ATOM 307 O LEU A2047 -2.588 4.429 -5.449 1.00 0.00 O ATOM 308 CB LEU A2047 -1.575 7.167 -6.260 1.00 0.00 C ATOM 309 CG LEU A2047 -1.465 8.703 -6.185 1.00 0.00 C ATOM 310 CD1 LEU A2047 -0.016 9.126 -6.021 1.00 0.00 C ATOM 311 CD2 LEU A2047 -2.058 9.359 -7.423 1.00 0.00 C ATOM 0 H LEU A2047 -3.538 6.623 -4.415 1.00 0.00 H new ATOM 0 HA LEU A2047 -3.398 6.959 -7.349 1.00 0.00 H new ATOM 0 HB2 LEU A2047 -1.130 6.750 -5.356 1.00 0.00 H new ATOM 0 HB3 LEU A2047 -0.971 6.824 -7.100 1.00 0.00 H new ATOM 0 HG LEU A2047 -2.033 9.033 -5.316 1.00 0.00 H new ATOM 0 HD11 LEU A2047 0.042 10.213 -5.970 1.00 0.00 H new ATOM 0 HD12 LEU A2047 0.386 8.698 -5.103 1.00 0.00 H new ATOM 0 HD13 LEU A2047 0.565 8.771 -6.872 1.00 0.00 H new ATOM 0 HD21 LEU A2047 -1.966 10.442 -7.341 1.00 0.00 H new ATOM 0 HD22 LEU A2047 -1.523 9.015 -8.308 1.00 0.00 H new ATOM 0 HD23 LEU A2047 -3.111 9.090 -7.508 1.00 0.00 H new ATOM 323 N VAL A2048 -3.297 4.512 -7.584 1.00 0.00 N ATOM 324 CA VAL A2048 -3.304 3.077 -7.787 1.00 0.00 C ATOM 325 C VAL A2048 -2.602 2.747 -9.095 1.00 0.00 C ATOM 326 O VAL A2048 -2.411 3.635 -9.938 1.00 0.00 O ATOM 327 CB VAL A2048 -4.753 2.483 -7.814 1.00 0.00 C ATOM 328 CG1 VAL A2048 -5.466 2.704 -6.493 1.00 0.00 C ATOM 329 CG2 VAL A2048 -5.578 3.059 -8.960 1.00 0.00 C ATOM 0 H VAL A2048 -3.604 5.044 -8.398 1.00 0.00 H new ATOM 0 HA VAL A2048 -2.780 2.627 -6.944 1.00 0.00 H new ATOM 0 HB VAL A2048 -4.651 1.410 -7.976 1.00 0.00 H new ATOM 0 HG11 VAL A2048 -6.469 2.280 -6.545 1.00 0.00 H new ATOM 0 HG12 VAL A2048 -4.908 2.218 -5.693 1.00 0.00 H new ATOM 0 HG13 VAL A2048 -5.534 3.773 -6.291 1.00 0.00 H new ATOM 0 HG21 VAL A2048 -6.577 2.622 -8.945 1.00 0.00 H new ATOM 0 HG22 VAL A2048 -5.653 4.140 -8.847 1.00 0.00 H new ATOM 0 HG23 VAL A2048 -5.095 2.826 -9.909 1.00 0.00 H new ATOM 339 N GLY A2049 -2.193 1.507 -9.249 1.00 0.00 N ATOM 340 CA GLY A2049 -1.548 1.076 -10.471 1.00 0.00 C ATOM 341 C GLY A2049 -0.178 1.689 -10.621 1.00 0.00 C ATOM 342 O GLY A2049 0.645 1.607 -9.707 1.00 0.00 O ATOM 0 H GLY A2049 -2.295 0.778 -8.543 1.00 0.00 H new ATOM 0 HA2 GLY A2049 -1.464 -0.011 -10.475 1.00 0.00 H new ATOM 0 HA3 GLY A2049 -2.166 1.351 -11.326 1.00 0.00 H new ATOM 346 N GLU A2050 0.056 2.349 -11.736 1.00 0.00 N ATOM 347 CA GLU A2050 1.342 2.984 -11.987 1.00 0.00 C ATOM 348 C GLU A2050 1.387 4.391 -11.443 1.00 0.00 C ATOM 349 O GLU A2050 2.423 5.066 -11.506 1.00 0.00 O ATOM 350 CB GLU A2050 1.689 2.956 -13.450 1.00 0.00 C ATOM 351 CG GLU A2050 1.962 1.571 -13.972 1.00 0.00 C ATOM 352 CD GLU A2050 2.111 1.566 -15.448 1.00 0.00 C ATOM 353 OE1 GLU A2050 3.224 1.824 -15.951 1.00 0.00 O ATOM 354 OE2 GLU A2050 1.111 1.327 -16.144 1.00 0.00 O ATOM 0 H GLU A2050 -0.625 2.462 -12.486 1.00 0.00 H new ATOM 0 HA GLU A2050 2.096 2.405 -11.454 1.00 0.00 H new ATOM 0 HB2 GLU A2050 0.870 3.396 -14.019 1.00 0.00 H new ATOM 0 HB3 GLU A2050 2.566 3.580 -13.620 1.00 0.00 H new ATOM 0 HG2 GLU A2050 2.870 1.180 -13.512 1.00 0.00 H new ATOM 0 HG3 GLU A2050 1.148 0.906 -13.685 1.00 0.00 H new ATOM 361 N ASP A2051 0.273 4.838 -10.931 1.00 0.00 N ATOM 362 CA ASP A2051 0.209 6.119 -10.249 1.00 0.00 C ATOM 363 C ASP A2051 0.722 5.942 -8.839 1.00 0.00 C ATOM 364 O ASP A2051 1.180 6.882 -8.199 1.00 0.00 O ATOM 365 CB ASP A2051 -1.215 6.662 -10.233 1.00 0.00 C ATOM 366 CG ASP A2051 -1.618 7.375 -11.509 1.00 0.00 C ATOM 367 OD1 ASP A2051 -1.982 6.708 -12.502 1.00 0.00 O ATOM 368 OD2 ASP A2051 -1.581 8.631 -11.544 1.00 0.00 O ATOM 0 H ASP A2051 -0.614 4.336 -10.969 1.00 0.00 H new ATOM 0 HA ASP A2051 0.828 6.841 -10.782 1.00 0.00 H new ATOM 0 HB2 ASP A2051 -1.905 5.837 -10.056 1.00 0.00 H new ATOM 0 HB3 ASP A2051 -1.321 7.351 -9.395 1.00 0.00 H new ATOM 373 N ALA A2052 0.660 4.718 -8.380 1.00 0.00 N ATOM 374 CA ALA A2052 1.153 4.344 -7.087 1.00 0.00 C ATOM 375 C ALA A2052 2.519 3.717 -7.284 1.00 0.00 C ATOM 376 O ALA A2052 2.761 3.139 -8.336 1.00 0.00 O ATOM 377 CB ALA A2052 0.205 3.344 -6.453 1.00 0.00 C ATOM 0 H ALA A2052 0.258 3.943 -8.907 1.00 0.00 H new ATOM 0 HA ALA A2052 1.225 5.212 -6.431 1.00 0.00 H new ATOM 0 HB1 ALA A2052 0.580 3.060 -5.470 1.00 0.00 H new ATOM 0 HB2 ALA A2052 -0.782 3.794 -6.348 1.00 0.00 H new ATOM 0 HB3 ALA A2052 0.135 2.458 -7.084 1.00 0.00 H new ATOM 383 N PRO A2053 3.433 3.842 -6.329 1.00 0.00 N ATOM 384 CA PRO A2053 4.775 3.269 -6.451 1.00 0.00 C ATOM 385 C PRO A2053 4.802 1.766 -6.129 1.00 0.00 C ATOM 386 O PRO A2053 3.788 1.175 -5.721 1.00 0.00 O ATOM 387 CB PRO A2053 5.564 4.046 -5.396 1.00 0.00 C ATOM 388 CG PRO A2053 4.565 4.339 -4.332 1.00 0.00 C ATOM 389 CD PRO A2053 3.251 4.549 -5.040 1.00 0.00 C ATOM 0 HA PRO A2053 5.170 3.350 -7.464 1.00 0.00 H new ATOM 0 HB2 PRO A2053 6.397 3.458 -5.009 1.00 0.00 H new ATOM 0 HB3 PRO A2053 5.985 4.962 -5.809 1.00 0.00 H new ATOM 0 HG2 PRO A2053 4.498 3.514 -3.622 1.00 0.00 H new ATOM 0 HG3 PRO A2053 4.848 5.226 -3.765 1.00 0.00 H new ATOM 0 HD2 PRO A2053 2.418 4.136 -4.470 1.00 0.00 H new ATOM 0 HD3 PRO A2053 3.041 5.608 -5.190 1.00 0.00 H new ATOM 397 N ARG A2054 5.945 1.149 -6.329 1.00 0.00 N ATOM 398 CA ARG A2054 6.116 -0.242 -5.952 1.00 0.00 C ATOM 399 C ARG A2054 6.372 -0.265 -4.474 1.00 0.00 C ATOM 400 O ARG A2054 6.810 0.729 -3.929 1.00 0.00 O ATOM 401 CB ARG A2054 7.335 -0.845 -6.628 1.00 0.00 C ATOM 402 CG ARG A2054 7.355 -0.728 -8.118 1.00 0.00 C ATOM 403 CD ARG A2054 8.669 -1.226 -8.658 1.00 0.00 C ATOM 404 NE ARG A2054 8.793 -1.046 -10.103 1.00 0.00 N ATOM 405 CZ ARG A2054 9.608 -1.763 -10.888 1.00 0.00 C ATOM 406 NH1 ARG A2054 10.345 -2.749 -10.369 1.00 0.00 N ATOM 407 NH2 ARG A2054 9.687 -1.494 -12.184 1.00 0.00 N ATOM 0 H ARG A2054 6.768 1.583 -6.748 1.00 0.00 H new ATOM 0 HA ARG A2054 5.230 -0.807 -6.242 1.00 0.00 H new ATOM 0 HB2 ARG A2054 8.228 -0.364 -6.229 1.00 0.00 H new ATOM 0 HB3 ARG A2054 7.395 -1.900 -6.361 1.00 0.00 H new ATOM 0 HG2 ARG A2054 6.535 -1.304 -8.547 1.00 0.00 H new ATOM 0 HG3 ARG A2054 7.203 0.311 -8.411 1.00 0.00 H new ATOM 0 HD2 ARG A2054 9.484 -0.700 -8.160 1.00 0.00 H new ATOM 0 HD3 ARG A2054 8.778 -2.284 -8.418 1.00 0.00 H new ATOM 0 HE ARG A2054 8.220 -0.326 -10.543 1.00 0.00 H new ATOM 0 HH11 ARG A2054 10.288 -2.958 -9.372 1.00 0.00 H new ATOM 0 HH12 ARG A2054 10.965 -3.293 -10.970 1.00 0.00 H new ATOM 0 HH21 ARG A2054 9.127 -0.741 -12.584 1.00 0.00 H new ATOM 0 HH22 ARG A2054 10.308 -2.040 -12.781 1.00 0.00 H new ATOM 421 N ARG A2055 6.154 -1.381 -3.834 1.00 0.00 N ATOM 422 CA ARG A2055 6.431 -1.515 -2.406 1.00 0.00 C ATOM 423 C ARG A2055 7.918 -1.285 -2.129 1.00 0.00 C ATOM 424 O ARG A2055 8.285 -0.731 -1.109 1.00 0.00 O ATOM 425 CB ARG A2055 5.984 -2.879 -1.879 1.00 0.00 C ATOM 426 CG ARG A2055 6.292 -3.109 -0.404 1.00 0.00 C ATOM 427 CD ARG A2055 5.589 -2.113 0.508 1.00 0.00 C ATOM 428 NE ARG A2055 6.026 -2.224 1.903 1.00 0.00 N ATOM 429 CZ ARG A2055 5.220 -2.472 2.956 1.00 0.00 C ATOM 430 NH1 ARG A2055 3.932 -2.800 2.764 1.00 0.00 N ATOM 431 NH2 ARG A2055 5.710 -2.424 4.187 1.00 0.00 N ATOM 0 H ARG A2055 5.783 -2.224 -4.271 1.00 0.00 H new ATOM 0 HA ARG A2055 5.857 -0.754 -1.877 1.00 0.00 H new ATOM 0 HB2 ARG A2055 4.910 -2.982 -2.035 1.00 0.00 H new ATOM 0 HB3 ARG A2055 6.468 -3.660 -2.466 1.00 0.00 H new ATOM 0 HG2 ARG A2055 5.993 -4.120 -0.129 1.00 0.00 H new ATOM 0 HG3 ARG A2055 7.369 -3.041 -0.247 1.00 0.00 H new ATOM 0 HD2 ARG A2055 5.779 -1.101 0.151 1.00 0.00 H new ATOM 0 HD3 ARG A2055 4.512 -2.273 0.454 1.00 0.00 H new ATOM 0 HE ARG A2055 7.021 -2.104 2.093 1.00 0.00 H new ATOM 0 HH11 ARG A2055 3.557 -2.863 1.817 1.00 0.00 H new ATOM 0 HH12 ARG A2055 3.328 -2.986 3.565 1.00 0.00 H new ATOM 0 HH21 ARG A2055 6.694 -2.200 4.336 1.00 0.00 H new ATOM 0 HH22 ARG A2055 5.103 -2.611 4.985 1.00 0.00 H new ATOM 445 N ALA A2056 8.745 -1.670 -3.080 1.00 0.00 N ATOM 446 CA ALA A2056 10.184 -1.476 -3.002 1.00 0.00 C ATOM 447 C ALA A2056 10.551 0.013 -3.000 1.00 0.00 C ATOM 448 O ALA A2056 11.631 0.401 -2.553 1.00 0.00 O ATOM 449 CB ALA A2056 10.852 -2.171 -4.163 1.00 0.00 C ATOM 0 H ALA A2056 8.438 -2.130 -3.937 1.00 0.00 H new ATOM 0 HA ALA A2056 10.535 -1.906 -2.064 1.00 0.00 H new ATOM 0 HB1 ALA A2056 11.930 -2.025 -4.103 1.00 0.00 H new ATOM 0 HB2 ALA A2056 10.628 -3.237 -4.127 1.00 0.00 H new ATOM 0 HB3 ALA A2056 10.481 -1.754 -5.099 1.00 0.00 H new ATOM 455 N GLU A2057 9.661 0.839 -3.506 1.00 0.00 N ATOM 456 CA GLU A2057 9.880 2.273 -3.548 1.00 0.00 C ATOM 457 C GLU A2057 9.075 2.953 -2.445 1.00 0.00 C ATOM 458 O GLU A2057 9.458 3.988 -1.946 1.00 0.00 O ATOM 459 CB GLU A2057 9.389 2.823 -4.879 1.00 0.00 C ATOM 460 CG GLU A2057 9.946 2.128 -6.101 1.00 0.00 C ATOM 461 CD GLU A2057 9.333 2.659 -7.362 1.00 0.00 C ATOM 462 OE1 GLU A2057 8.127 2.462 -7.578 1.00 0.00 O ATOM 463 OE2 GLU A2057 10.036 3.311 -8.154 1.00 0.00 O ATOM 0 H GLU A2057 8.768 0.540 -3.899 1.00 0.00 H new ATOM 0 HA GLU A2057 10.945 2.465 -3.417 1.00 0.00 H new ATOM 0 HB2 GLU A2057 8.301 2.755 -4.905 1.00 0.00 H new ATOM 0 HB3 GLU A2057 9.643 3.882 -4.934 1.00 0.00 H new ATOM 0 HG2 GLU A2057 11.027 2.262 -6.136 1.00 0.00 H new ATOM 0 HG3 GLU A2057 9.760 1.056 -6.028 1.00 0.00 H new ATOM 470 N LEU A2058 8.000 2.292 -2.063 1.00 0.00 N ATOM 471 CA LEU A2058 6.935 2.786 -1.183 1.00 0.00 C ATOM 472 C LEU A2058 7.433 3.460 0.093 1.00 0.00 C ATOM 473 O LEU A2058 7.033 4.587 0.376 1.00 0.00 O ATOM 474 CB LEU A2058 5.955 1.606 -0.894 1.00 0.00 C ATOM 475 CG LEU A2058 4.627 1.849 -0.132 1.00 0.00 C ATOM 476 CD1 LEU A2058 4.833 2.133 1.343 1.00 0.00 C ATOM 477 CD2 LEU A2058 3.833 2.961 -0.785 1.00 0.00 C ATOM 0 H LEU A2058 7.827 1.336 -2.373 1.00 0.00 H new ATOM 0 HA LEU A2058 6.412 3.589 -1.702 1.00 0.00 H new ATOM 0 HB2 LEU A2058 5.697 1.161 -1.855 1.00 0.00 H new ATOM 0 HB3 LEU A2058 6.513 0.855 -0.335 1.00 0.00 H new ATOM 0 HG LEU A2058 4.059 0.921 -0.193 1.00 0.00 H new ATOM 0 HD11 LEU A2058 3.867 2.294 1.821 1.00 0.00 H new ATOM 0 HD12 LEU A2058 5.332 1.284 1.811 1.00 0.00 H new ATOM 0 HD13 LEU A2058 5.449 3.025 1.459 1.00 0.00 H new ATOM 0 HD21 LEU A2058 2.905 3.116 -0.235 1.00 0.00 H new ATOM 0 HD22 LEU A2058 4.419 3.880 -0.775 1.00 0.00 H new ATOM 0 HD23 LEU A2058 3.604 2.688 -1.815 1.00 0.00 H new ATOM 489 N GLU A2059 8.306 2.806 0.837 1.00 0.00 N ATOM 490 CA GLU A2059 8.747 3.358 2.113 1.00 0.00 C ATOM 491 C GLU A2059 9.526 4.645 1.906 1.00 0.00 C ATOM 492 O GLU A2059 9.251 5.674 2.545 1.00 0.00 O ATOM 493 CB GLU A2059 9.565 2.349 2.915 1.00 0.00 C ATOM 494 CG GLU A2059 10.030 2.897 4.247 1.00 0.00 C ATOM 495 CD GLU A2059 10.731 1.883 5.090 1.00 0.00 C ATOM 496 OE1 GLU A2059 10.066 1.188 5.870 1.00 0.00 O ATOM 497 OE2 GLU A2059 11.963 1.776 5.004 1.00 0.00 O ATOM 0 H GLU A2059 8.720 1.907 0.589 1.00 0.00 H new ATOM 0 HA GLU A2059 7.854 3.588 2.694 1.00 0.00 H new ATOM 0 HB2 GLU A2059 8.965 1.455 3.085 1.00 0.00 H new ATOM 0 HB3 GLU A2059 10.433 2.044 2.330 1.00 0.00 H new ATOM 0 HG2 GLU A2059 10.699 3.739 4.072 1.00 0.00 H new ATOM 0 HG3 GLU A2059 9.169 3.282 4.794 1.00 0.00 H new ATOM 504 N MET A2060 10.457 4.597 0.991 1.00 0.00 N ATOM 505 CA MET A2060 11.270 5.756 0.653 1.00 0.00 C ATOM 506 C MET A2060 10.394 6.852 0.062 1.00 0.00 C ATOM 507 O MET A2060 10.556 8.028 0.379 1.00 0.00 O ATOM 508 CB MET A2060 12.353 5.379 -0.354 1.00 0.00 C ATOM 509 CG MET A2060 13.343 4.349 0.151 1.00 0.00 C ATOM 510 SD MET A2060 14.517 3.831 -1.119 1.00 0.00 S ATOM 511 CE MET A2060 13.403 3.165 -2.358 1.00 0.00 C ATOM 0 H MET A2060 10.680 3.759 0.454 1.00 0.00 H new ATOM 0 HA MET A2060 11.744 6.118 1.565 1.00 0.00 H new ATOM 0 HB2 MET A2060 11.876 4.996 -1.256 1.00 0.00 H new ATOM 0 HB3 MET A2060 12.897 6.280 -0.639 1.00 0.00 H new ATOM 0 HG2 MET A2060 13.890 4.762 0.999 1.00 0.00 H new ATOM 0 HG3 MET A2060 12.800 3.477 0.516 1.00 0.00 H new ATOM 0 HE1 MET A2060 13.937 2.446 -2.979 1.00 0.00 H new ATOM 0 HE2 MET A2060 12.566 2.669 -1.866 1.00 0.00 H new ATOM 0 HE3 MET A2060 13.028 3.975 -2.983 1.00 0.00 H new ATOM 521 N TRP A2061 9.450 6.441 -0.758 1.00 0.00 N ATOM 522 CA TRP A2061 8.541 7.337 -1.438 1.00 0.00 C ATOM 523 C TRP A2061 7.667 8.083 -0.423 1.00 0.00 C ATOM 524 O TRP A2061 7.570 9.307 -0.473 1.00 0.00 O ATOM 525 CB TRP A2061 7.680 6.541 -2.433 1.00 0.00 C ATOM 526 CG TRP A2061 6.879 7.387 -3.366 1.00 0.00 C ATOM 527 CD1 TRP A2061 7.297 7.907 -4.551 1.00 0.00 C ATOM 528 CD2 TRP A2061 5.523 7.802 -3.200 1.00 0.00 C ATOM 529 NE1 TRP A2061 6.292 8.629 -5.128 1.00 0.00 N ATOM 530 CE2 TRP A2061 5.191 8.582 -4.321 1.00 0.00 C ATOM 531 CE3 TRP A2061 4.563 7.596 -2.213 1.00 0.00 C ATOM 532 CZ2 TRP A2061 3.937 9.156 -4.485 1.00 0.00 C ATOM 533 CZ3 TRP A2061 3.321 8.165 -2.376 1.00 0.00 C ATOM 534 CH2 TRP A2061 3.018 8.939 -3.502 1.00 0.00 C ATOM 0 H TRP A2061 9.291 5.457 -0.974 1.00 0.00 H new ATOM 0 HA TRP A2061 9.114 8.080 -1.992 1.00 0.00 H new ATOM 0 HB2 TRP A2061 8.330 5.890 -3.018 1.00 0.00 H new ATOM 0 HB3 TRP A2061 7.002 5.896 -1.874 1.00 0.00 H new ATOM 0 HD1 TRP A2061 8.281 7.769 -4.974 1.00 0.00 H new ATOM 0 HE1 TRP A2061 6.353 9.124 -6.018 1.00 0.00 H new ATOM 0 HE3 TRP A2061 4.788 7.003 -1.339 1.00 0.00 H new ATOM 0 HZ2 TRP A2061 3.700 9.750 -5.355 1.00 0.00 H new ATOM 0 HZ3 TRP A2061 2.565 8.011 -1.620 1.00 0.00 H new ATOM 0 HH2 TRP A2061 2.034 9.374 -3.594 1.00 0.00 H new ATOM 545 N LEU A2062 7.064 7.345 0.509 1.00 0.00 N ATOM 546 CA LEU A2062 6.227 7.941 1.561 1.00 0.00 C ATOM 547 C LEU A2062 7.034 8.828 2.474 1.00 0.00 C ATOM 548 O LEU A2062 6.539 9.833 2.970 1.00 0.00 O ATOM 549 CB LEU A2062 5.496 6.887 2.389 1.00 0.00 C ATOM 550 CG LEU A2062 4.381 6.110 1.696 1.00 0.00 C ATOM 551 CD1 LEU A2062 3.752 5.146 2.676 1.00 0.00 C ATOM 552 CD2 LEU A2062 3.326 7.058 1.152 1.00 0.00 C ATOM 0 H LEU A2062 7.138 6.329 0.560 1.00 0.00 H new ATOM 0 HA LEU A2062 5.481 8.546 1.045 1.00 0.00 H new ATOM 0 HB2 LEU A2062 6.233 6.170 2.751 1.00 0.00 H new ATOM 0 HB3 LEU A2062 5.072 7.379 3.265 1.00 0.00 H new ATOM 0 HG LEU A2062 4.807 5.554 0.861 1.00 0.00 H new ATOM 0 HD11 LEU A2062 2.955 4.591 2.180 1.00 0.00 H new ATOM 0 HD12 LEU A2062 4.508 4.450 3.038 1.00 0.00 H new ATOM 0 HD13 LEU A2062 3.338 5.701 3.518 1.00 0.00 H new ATOM 0 HD21 LEU A2062 2.540 6.484 0.661 1.00 0.00 H new ATOM 0 HD22 LEU A2062 2.897 7.634 1.972 1.00 0.00 H new ATOM 0 HD23 LEU A2062 3.783 7.736 0.432 1.00 0.00 H new ATOM 564 N GLN A2063 8.277 8.459 2.695 1.00 0.00 N ATOM 565 CA GLN A2063 9.171 9.221 3.541 1.00 0.00 C ATOM 566 C GLN A2063 9.434 10.609 2.948 1.00 0.00 C ATOM 567 O GLN A2063 9.760 11.560 3.662 1.00 0.00 O ATOM 568 CB GLN A2063 10.472 8.448 3.730 1.00 0.00 C ATOM 569 CG GLN A2063 10.796 8.165 5.178 1.00 0.00 C ATOM 570 CD GLN A2063 9.727 7.360 5.913 1.00 0.00 C ATOM 571 OE1 GLN A2063 9.529 7.542 7.116 1.00 0.00 O ATOM 572 NE2 GLN A2063 9.070 6.445 5.233 1.00 0.00 N ATOM 0 H GLN A2063 8.697 7.621 2.293 1.00 0.00 H new ATOM 0 HA GLN A2063 8.703 9.367 4.515 1.00 0.00 H new ATOM 0 HB2 GLN A2063 10.407 7.504 3.189 1.00 0.00 H new ATOM 0 HB3 GLN A2063 11.291 9.015 3.286 1.00 0.00 H new ATOM 0 HG2 GLN A2063 11.741 7.624 5.228 1.00 0.00 H new ATOM 0 HG3 GLN A2063 10.943 9.112 5.697 1.00 0.00 H new ATOM 0 HE21 GLN A2063 9.256 6.318 4.238 1.00 0.00 H new ATOM 0 HE22 GLN A2063 8.375 5.863 5.701 1.00 0.00 H new ATOM 581 N GLY A2064 9.242 10.722 1.650 1.00 0.00 N ATOM 582 CA GLY A2064 9.413 11.973 0.981 1.00 0.00 C ATOM 583 C GLY A2064 8.087 12.594 0.590 1.00 0.00 C ATOM 584 O GLY A2064 8.045 13.596 -0.130 1.00 0.00 O ATOM 0 H GLY A2064 8.966 9.950 1.043 1.00 0.00 H new ATOM 0 HA2 GLY A2064 9.957 12.659 1.629 1.00 0.00 H new ATOM 0 HA3 GLY A2064 10.022 11.827 0.089 1.00 0.00 H new ATOM 588 N HIS A2065 7.002 12.016 1.065 1.00 0.00 N ATOM 589 CA HIS A2065 5.657 12.487 0.754 1.00 0.00 C ATOM 590 C HIS A2065 4.758 12.357 1.969 1.00 0.00 C ATOM 591 O HIS A2065 4.033 11.378 2.100 1.00 0.00 O ATOM 592 CB HIS A2065 5.028 11.721 -0.429 1.00 0.00 C ATOM 593 CG HIS A2065 5.662 11.974 -1.756 1.00 0.00 C ATOM 594 ND1 HIS A2065 6.627 11.175 -2.312 1.00 0.00 N ATOM 595 CD2 HIS A2065 5.435 12.958 -2.647 1.00 0.00 C ATOM 596 CE1 HIS A2065 6.958 11.676 -3.497 1.00 0.00 C ATOM 597 NE2 HIS A2065 6.257 12.771 -3.755 1.00 0.00 N ATOM 0 H HIS A2065 7.023 11.203 1.680 1.00 0.00 H new ATOM 0 HA HIS A2065 5.747 13.535 0.467 1.00 0.00 H new ATOM 0 HB2 HIS A2065 5.078 10.653 -0.218 1.00 0.00 H new ATOM 0 HB3 HIS A2065 3.972 11.984 -0.492 1.00 0.00 H new ATOM 0 HD1 HIS A2065 7.024 10.337 -1.887 1.00 0.00 H new ATOM 0 HD2 HIS A2065 4.727 13.764 -2.522 1.00 0.00 H new ATOM 0 HE1 HIS A2065 7.697 11.250 -4.159 1.00 0.00 H new ATOM 605 N PRO A2066 4.801 13.323 2.890 1.00 0.00 N ATOM 606 CA PRO A2066 3.990 13.278 4.108 1.00 0.00 C ATOM 607 C PRO A2066 2.495 13.389 3.819 1.00 0.00 C ATOM 608 O PRO A2066 1.658 12.919 4.598 1.00 0.00 O ATOM 609 CB PRO A2066 4.482 14.465 4.937 1.00 0.00 C ATOM 610 CG PRO A2066 5.154 15.377 3.967 1.00 0.00 C ATOM 611 CD PRO A2066 5.657 14.525 2.842 1.00 0.00 C ATOM 0 HA PRO A2066 4.102 12.326 4.627 1.00 0.00 H new ATOM 0 HB2 PRO A2066 3.653 14.966 5.436 1.00 0.00 H new ATOM 0 HB3 PRO A2066 5.173 14.141 5.715 1.00 0.00 H new ATOM 0 HG2 PRO A2066 4.457 16.130 3.599 1.00 0.00 H new ATOM 0 HG3 PRO A2066 5.976 15.910 4.445 1.00 0.00 H new ATOM 0 HD2 PRO A2066 5.571 15.038 1.884 1.00 0.00 H new ATOM 0 HD3 PRO A2066 6.709 14.271 2.974 1.00 0.00 H new ATOM 619 N GLU A2067 2.173 13.956 2.666 1.00 0.00 N ATOM 620 CA GLU A2067 0.795 14.149 2.245 1.00 0.00 C ATOM 621 C GLU A2067 0.183 12.849 1.708 1.00 0.00 C ATOM 622 O GLU A2067 -1.004 12.796 1.370 1.00 0.00 O ATOM 623 CB GLU A2067 0.700 15.251 1.191 1.00 0.00 C ATOM 624 CG GLU A2067 1.490 14.973 -0.073 1.00 0.00 C ATOM 625 CD GLU A2067 1.366 16.074 -1.088 1.00 0.00 C ATOM 626 OE1 GLU A2067 0.296 16.220 -1.712 1.00 0.00 O ATOM 627 OE2 GLU A2067 2.336 16.829 -1.274 1.00 0.00 O ATOM 0 H GLU A2067 2.862 14.296 1.995 1.00 0.00 H new ATOM 0 HA GLU A2067 0.225 14.452 3.123 1.00 0.00 H new ATOM 0 HB2 GLU A2067 -0.347 15.396 0.927 1.00 0.00 H new ATOM 0 HB3 GLU A2067 1.051 16.186 1.627 1.00 0.00 H new ATOM 0 HG2 GLU A2067 2.541 14.837 0.183 1.00 0.00 H new ATOM 0 HG3 GLU A2067 1.145 14.038 -0.514 1.00 0.00 H new ATOM 634 N PHE A2068 0.987 11.820 1.614 1.00 0.00 N ATOM 635 CA PHE A2068 0.528 10.539 1.160 1.00 0.00 C ATOM 636 C PHE A2068 0.769 9.508 2.214 1.00 0.00 C ATOM 637 O PHE A2068 1.587 9.706 3.104 1.00 0.00 O ATOM 638 CB PHE A2068 1.179 10.126 -0.160 1.00 0.00 C ATOM 639 CG PHE A2068 0.652 10.865 -1.356 1.00 0.00 C ATOM 640 CD1 PHE A2068 -0.475 10.403 -2.006 1.00 0.00 C ATOM 641 CD2 PHE A2068 1.271 12.009 -1.826 1.00 0.00 C ATOM 642 CE1 PHE A2068 -0.979 11.064 -3.102 1.00 0.00 C ATOM 643 CE2 PHE A2068 0.772 12.681 -2.925 1.00 0.00 C ATOM 644 CZ PHE A2068 -0.355 12.206 -3.563 1.00 0.00 C ATOM 0 H PHE A2068 1.979 11.851 1.851 1.00 0.00 H new ATOM 0 HA PHE A2068 -0.543 10.618 0.973 1.00 0.00 H new ATOM 0 HB2 PHE A2068 2.255 10.288 -0.090 1.00 0.00 H new ATOM 0 HB3 PHE A2068 1.027 9.057 -0.310 1.00 0.00 H new ATOM 0 HD1 PHE A2068 -0.968 9.511 -1.649 1.00 0.00 H new ATOM 0 HD2 PHE A2068 2.154 12.381 -1.328 1.00 0.00 H new ATOM 0 HE1 PHE A2068 -1.861 10.690 -3.601 1.00 0.00 H new ATOM 0 HE2 PHE A2068 1.262 13.574 -3.283 1.00 0.00 H new ATOM 0 HZ PHE A2068 -0.749 12.727 -4.423 1.00 0.00 H new ATOM 654 N ALA A2069 0.019 8.464 2.154 1.00 0.00 N ATOM 655 CA ALA A2069 0.129 7.356 3.051 1.00 0.00 C ATOM 656 C ALA A2069 -0.377 6.159 2.341 1.00 0.00 C ATOM 657 O ALA A2069 -1.003 6.308 1.295 1.00 0.00 O ATOM 658 CB ALA A2069 -0.725 7.592 4.269 1.00 0.00 C ATOM 0 H ALA A2069 -0.716 8.349 1.456 1.00 0.00 H new ATOM 0 HA ALA A2069 1.165 7.226 3.364 1.00 0.00 H new ATOM 0 HB1 ALA A2069 -0.635 6.743 4.947 1.00 0.00 H new ATOM 0 HB2 ALA A2069 -0.393 8.498 4.776 1.00 0.00 H new ATOM 0 HB3 ALA A2069 -1.766 7.706 3.967 1.00 0.00 H new ATOM 664 N VAL A2070 -0.110 4.996 2.869 1.00 0.00 N ATOM 665 CA VAL A2070 -0.656 3.778 2.317 1.00 0.00 C ATOM 666 C VAL A2070 -2.191 3.828 2.435 1.00 0.00 C ATOM 667 O VAL A2070 -2.727 4.383 3.418 1.00 0.00 O ATOM 668 CB VAL A2070 -0.064 2.522 3.043 1.00 0.00 C ATOM 669 CG1 VAL A2070 -0.309 2.576 4.546 1.00 0.00 C ATOM 670 CG2 VAL A2070 -0.606 1.223 2.453 1.00 0.00 C ATOM 0 H VAL A2070 0.486 4.862 3.686 1.00 0.00 H new ATOM 0 HA VAL A2070 -0.382 3.693 1.266 1.00 0.00 H new ATOM 0 HB VAL A2070 1.013 2.539 2.879 1.00 0.00 H new ATOM 0 HG11 VAL A2070 0.115 1.689 5.016 1.00 0.00 H new ATOM 0 HG12 VAL A2070 0.163 3.467 4.960 1.00 0.00 H new ATOM 0 HG13 VAL A2070 -1.381 2.611 4.739 1.00 0.00 H new ATOM 0 HG21 VAL A2070 -0.173 0.374 2.982 1.00 0.00 H new ATOM 0 HG22 VAL A2070 -1.691 1.201 2.558 1.00 0.00 H new ATOM 0 HG23 VAL A2070 -0.342 1.165 1.397 1.00 0.00 H new ATOM 680 N ASP A2071 -2.887 3.340 1.419 1.00 0.00 N ATOM 681 CA ASP A2071 -4.343 3.349 1.419 1.00 0.00 C ATOM 682 C ASP A2071 -4.898 2.555 2.604 1.00 0.00 C ATOM 683 O ASP A2071 -4.588 1.363 2.773 1.00 0.00 O ATOM 684 CB ASP A2071 -4.904 2.825 0.100 1.00 0.00 C ATOM 685 CG ASP A2071 -6.413 2.720 0.119 1.00 0.00 C ATOM 686 OD1 ASP A2071 -7.097 3.742 0.151 1.00 0.00 O ATOM 687 OD2 ASP A2071 -6.927 1.601 0.125 1.00 0.00 O ATOM 0 H ASP A2071 -2.467 2.933 0.583 1.00 0.00 H new ATOM 0 HA ASP A2071 -4.665 4.385 1.526 1.00 0.00 H new ATOM 0 HB2 ASP A2071 -4.598 3.487 -0.711 1.00 0.00 H new ATOM 0 HB3 ASP A2071 -4.476 1.845 -0.110 1.00 0.00 H new ATOM 692 N PRO A2072 -5.724 3.205 3.453 1.00 0.00 N ATOM 693 CA PRO A2072 -6.263 2.586 4.658 1.00 0.00 C ATOM 694 C PRO A2072 -7.207 1.431 4.340 1.00 0.00 C ATOM 695 O PRO A2072 -7.362 0.495 5.141 1.00 0.00 O ATOM 696 CB PRO A2072 -7.015 3.728 5.357 1.00 0.00 C ATOM 697 CG PRO A2072 -7.321 4.706 4.278 1.00 0.00 C ATOM 698 CD PRO A2072 -6.196 4.599 3.292 1.00 0.00 C ATOM 0 HA PRO A2072 -5.477 2.149 5.274 1.00 0.00 H new ATOM 0 HB2 PRO A2072 -7.927 3.367 5.832 1.00 0.00 H new ATOM 0 HB3 PRO A2072 -6.406 4.181 6.139 1.00 0.00 H new ATOM 0 HG2 PRO A2072 -8.277 4.479 3.806 1.00 0.00 H new ATOM 0 HG3 PRO A2072 -7.395 5.717 4.678 1.00 0.00 H new ATOM 0 HD2 PRO A2072 -6.535 4.793 2.274 1.00 0.00 H new ATOM 0 HD3 PRO A2072 -5.405 5.318 3.507 1.00 0.00 H new ATOM 706 N ARG A2073 -7.794 1.472 3.168 1.00 0.00 N ATOM 707 CA ARG A2073 -8.703 0.446 2.753 1.00 0.00 C ATOM 708 C ARG A2073 -7.919 -0.783 2.321 1.00 0.00 C ATOM 709 O ARG A2073 -8.310 -1.893 2.610 1.00 0.00 O ATOM 710 CB ARG A2073 -9.632 0.970 1.659 1.00 0.00 C ATOM 711 CG ARG A2073 -10.669 -0.022 1.164 1.00 0.00 C ATOM 712 CD ARG A2073 -11.681 0.682 0.286 1.00 0.00 C ATOM 713 NE ARG A2073 -12.414 1.708 1.047 1.00 0.00 N ATOM 714 CZ ARG A2073 -12.880 2.862 0.558 1.00 0.00 C ATOM 715 NH1 ARG A2073 -12.668 3.186 -0.704 1.00 0.00 N ATOM 716 NH2 ARG A2073 -13.537 3.702 1.354 1.00 0.00 N ATOM 0 H ARG A2073 -7.652 2.215 2.483 1.00 0.00 H new ATOM 0 HA ARG A2073 -9.340 0.151 3.587 1.00 0.00 H new ATOM 0 HB2 ARG A2073 -10.148 1.854 2.035 1.00 0.00 H new ATOM 0 HB3 ARG A2073 -9.026 1.291 0.812 1.00 0.00 H new ATOM 0 HG2 ARG A2073 -10.182 -0.820 0.604 1.00 0.00 H new ATOM 0 HG3 ARG A2073 -11.172 -0.488 2.011 1.00 0.00 H new ATOM 0 HD2 ARG A2073 -11.174 1.145 -0.561 1.00 0.00 H new ATOM 0 HD3 ARG A2073 -12.383 -0.045 -0.121 1.00 0.00 H new ATOM 0 HE ARG A2073 -12.581 1.522 2.036 1.00 0.00 H new ATOM 0 HH11 ARG A2073 -12.146 2.555 -1.312 1.00 0.00 H new ATOM 0 HH12 ARG A2073 -13.026 4.068 -1.071 1.00 0.00 H new ATOM 0 HH21 ARG A2073 -13.684 3.465 2.335 1.00 0.00 H new ATOM 0 HH22 ARG A2073 -13.893 4.583 0.983 1.00 0.00 H new ATOM 730 N PHE A2074 -6.791 -0.567 1.658 1.00 0.00 N ATOM 731 CA PHE A2074 -5.889 -1.648 1.273 1.00 0.00 C ATOM 732 C PHE A2074 -5.362 -2.355 2.525 1.00 0.00 C ATOM 733 O PHE A2074 -5.240 -3.587 2.550 1.00 0.00 O ATOM 734 CB PHE A2074 -4.723 -1.128 0.413 1.00 0.00 C ATOM 735 CG PHE A2074 -3.842 -2.211 -0.132 1.00 0.00 C ATOM 736 CD1 PHE A2074 -4.258 -2.976 -1.209 1.00 0.00 C ATOM 737 CD2 PHE A2074 -2.603 -2.466 0.426 1.00 0.00 C ATOM 738 CE1 PHE A2074 -3.454 -3.972 -1.721 1.00 0.00 C ATOM 739 CE2 PHE A2074 -1.797 -3.460 -0.081 1.00 0.00 C ATOM 740 CZ PHE A2074 -2.222 -4.216 -1.155 1.00 0.00 C ATOM 0 H PHE A2074 -6.475 0.359 1.372 1.00 0.00 H new ATOM 0 HA PHE A2074 -6.449 -2.362 0.668 1.00 0.00 H new ATOM 0 HB2 PHE A2074 -5.127 -0.549 -0.417 1.00 0.00 H new ATOM 0 HB3 PHE A2074 -4.118 -0.447 1.012 1.00 0.00 H new ATOM 0 HD1 PHE A2074 -5.225 -2.790 -1.653 1.00 0.00 H new ATOM 0 HD2 PHE A2074 -2.264 -1.880 1.268 1.00 0.00 H new ATOM 0 HE1 PHE A2074 -3.789 -4.559 -2.563 1.00 0.00 H new ATOM 0 HE2 PHE A2074 -0.830 -3.649 0.362 1.00 0.00 H new ATOM 0 HZ PHE A2074 -1.590 -4.997 -1.551 1.00 0.00 H new ATOM 750 N LEU A2075 -5.067 -1.570 3.562 1.00 0.00 N ATOM 751 CA LEU A2075 -4.642 -2.117 4.853 1.00 0.00 C ATOM 752 C LEU A2075 -5.717 -3.044 5.388 1.00 0.00 C ATOM 753 O LEU A2075 -5.449 -4.211 5.716 1.00 0.00 O ATOM 754 CB LEU A2075 -4.386 -1.005 5.879 1.00 0.00 C ATOM 755 CG LEU A2075 -3.255 -0.025 5.571 1.00 0.00 C ATOM 756 CD1 LEU A2075 -3.149 1.019 6.673 1.00 0.00 C ATOM 757 CD2 LEU A2075 -1.933 -0.767 5.415 1.00 0.00 C ATOM 0 H LEU A2075 -5.114 -0.551 3.534 1.00 0.00 H new ATOM 0 HA LEU A2075 -3.711 -2.662 4.696 1.00 0.00 H new ATOM 0 HB2 LEU A2075 -5.307 -0.434 5.996 1.00 0.00 H new ATOM 0 HB3 LEU A2075 -4.176 -1.473 6.841 1.00 0.00 H new ATOM 0 HG LEU A2075 -3.480 0.480 4.631 1.00 0.00 H new ATOM 0 HD11 LEU A2075 -2.339 1.711 6.442 1.00 0.00 H new ATOM 0 HD12 LEU A2075 -4.087 1.569 6.745 1.00 0.00 H new ATOM 0 HD13 LEU A2075 -2.944 0.526 7.623 1.00 0.00 H new ATOM 0 HD21 LEU A2075 -1.139 -0.053 5.196 1.00 0.00 H new ATOM 0 HD22 LEU A2075 -1.701 -1.295 6.340 1.00 0.00 H new ATOM 0 HD23 LEU A2075 -2.012 -1.484 4.598 1.00 0.00 H new ATOM 769 N ALA A2076 -6.941 -2.536 5.408 1.00 0.00 N ATOM 770 CA ALA A2076 -8.083 -3.287 5.879 1.00 0.00 C ATOM 771 C ALA A2076 -8.337 -4.499 4.994 1.00 0.00 C ATOM 772 O ALA A2076 -8.697 -5.539 5.473 1.00 0.00 O ATOM 773 CB ALA A2076 -9.318 -2.399 5.936 1.00 0.00 C ATOM 0 H ALA A2076 -7.165 -1.591 5.097 1.00 0.00 H new ATOM 0 HA ALA A2076 -7.865 -3.642 6.886 1.00 0.00 H new ATOM 0 HB1 ALA A2076 -10.168 -2.981 6.293 1.00 0.00 H new ATOM 0 HB2 ALA A2076 -9.137 -1.567 6.616 1.00 0.00 H new ATOM 0 HB3 ALA A2076 -9.535 -2.013 4.940 1.00 0.00 H new ATOM 779 N TYR A2077 -8.096 -4.343 3.712 1.00 0.00 N ATOM 780 CA TYR A2077 -8.305 -5.381 2.711 1.00 0.00 C ATOM 781 C TYR A2077 -7.346 -6.562 2.932 1.00 0.00 C ATOM 782 O TYR A2077 -7.748 -7.728 2.837 1.00 0.00 O ATOM 783 CB TYR A2077 -8.093 -4.764 1.322 1.00 0.00 C ATOM 784 CG TYR A2077 -8.545 -5.601 0.158 1.00 0.00 C ATOM 785 CD1 TYR A2077 -9.892 -5.829 -0.056 1.00 0.00 C ATOM 786 CD2 TYR A2077 -7.635 -6.130 -0.747 1.00 0.00 C ATOM 787 CE1 TYR A2077 -10.328 -6.553 -1.136 1.00 0.00 C ATOM 788 CE2 TYR A2077 -8.065 -6.865 -1.833 1.00 0.00 C ATOM 789 CZ TYR A2077 -9.416 -7.073 -2.021 1.00 0.00 C ATOM 790 OH TYR A2077 -9.855 -7.793 -3.107 1.00 0.00 O ATOM 0 H TYR A2077 -7.740 -3.471 3.320 1.00 0.00 H new ATOM 0 HA TYR A2077 -9.320 -5.769 2.794 1.00 0.00 H new ATOM 0 HB2 TYR A2077 -8.619 -3.810 1.285 1.00 0.00 H new ATOM 0 HB3 TYR A2077 -7.032 -4.548 1.199 1.00 0.00 H new ATOM 0 HD1 TYR A2077 -10.614 -5.429 0.640 1.00 0.00 H new ATOM 0 HD2 TYR A2077 -6.578 -5.964 -0.599 1.00 0.00 H new ATOM 0 HE1 TYR A2077 -11.385 -6.714 -1.290 1.00 0.00 H new ATOM 0 HE2 TYR A2077 -7.349 -7.274 -2.531 1.00 0.00 H new ATOM 0 HH TYR A2077 -9.085 -8.090 -3.635 1.00 0.00 H new ATOM 800 N MET A2078 -6.087 -6.260 3.251 1.00 0.00 N ATOM 801 CA MET A2078 -5.091 -7.304 3.486 1.00 0.00 C ATOM 802 C MET A2078 -5.409 -8.130 4.715 1.00 0.00 C ATOM 803 O MET A2078 -5.211 -9.349 4.716 1.00 0.00 O ATOM 804 CB MET A2078 -3.665 -6.764 3.587 1.00 0.00 C ATOM 805 CG MET A2078 -3.091 -6.227 2.290 1.00 0.00 C ATOM 806 SD MET A2078 -1.329 -5.827 2.422 1.00 0.00 S ATOM 807 CE MET A2078 -1.346 -4.534 3.675 1.00 0.00 C ATOM 0 H MET A2078 -5.735 -5.308 3.352 1.00 0.00 H new ATOM 0 HA MET A2078 -5.142 -7.945 2.606 1.00 0.00 H new ATOM 0 HB2 MET A2078 -3.645 -5.969 4.332 1.00 0.00 H new ATOM 0 HB3 MET A2078 -3.016 -7.560 3.952 1.00 0.00 H new ATOM 0 HG2 MET A2078 -3.234 -6.965 1.500 1.00 0.00 H new ATOM 0 HG3 MET A2078 -3.642 -5.334 1.995 1.00 0.00 H new ATOM 0 HE1 MET A2078 -0.372 -4.046 3.707 1.00 0.00 H new ATOM 0 HE2 MET A2078 -2.112 -3.799 3.429 1.00 0.00 H new ATOM 0 HE3 MET A2078 -1.564 -4.973 4.648 1.00 0.00 H new