USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 411 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: A 33 GLN : amide:sc= -2.52! K(o=-3.6!,f=0.96) USER MOD Set 1.2: A 36 ASN : amide:sc= -1.11! K(o=-3.6!,f=0.88) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.0823) USER MOD Single : A 9 ASN : amide:sc= -0.16 K(o=-0.16,f=-1.4!) USER MOD Single : A 11 LYS NZ :NH3+ 158:sc= 1.95 (180deg=1.68) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot -140:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= 1.25 K(o=1.3,f=-0.051) USER MOD Single : A 45 THR OG1 : rot -47:sc= -0.436 USER MOD Single : A 46 TYR OH : rot -159:sc= 0.375 USER MOD Single : A 50 THR OG1 : rot -37:sc= 0.358 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 THR OG1 : rot 46:sc= 0.00491 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N GLY A 2 -14.330 -0.302 -2.320 1.00 0.00 N ATOM 19 CA GLY A 2 -13.822 0.512 -3.410 1.00 0.00 C ATOM 20 C GLY A 2 -12.410 0.093 -3.789 1.00 0.00 C ATOM 21 O GLY A 2 -11.860 -0.889 -3.277 1.00 0.00 O ATOM 0 HA2 GLY A 2 -14.478 0.418 -4.275 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -13.828 1.562 -3.118 1.00 0.00 H new ATOM 25 N THR A 3 -11.847 0.796 -4.770 1.00 0.00 N ATOM 26 CA THR A 3 -10.497 0.543 -5.235 1.00 0.00 C ATOM 27 C THR A 3 -9.531 1.276 -4.305 1.00 0.00 C ATOM 28 O THR A 3 -9.786 2.411 -3.895 1.00 0.00 O ATOM 29 CB THR A 3 -10.357 1.010 -6.696 1.00 0.00 C ATOM 30 OG1 THR A 3 -11.407 0.480 -7.495 1.00 0.00 O ATOM 31 CG2 THR A 3 -9.033 0.557 -7.322 1.00 0.00 C ATOM 0 H THR A 3 -12.319 1.555 -5.261 1.00 0.00 H new ATOM 0 HA THR A 3 -10.266 -0.522 -5.213 1.00 0.00 H new ATOM 0 HB THR A 3 -10.395 2.099 -6.672 1.00 0.00 H new ATOM 0 HG1 THR A 3 -11.302 0.789 -8.419 1.00 0.00 H new ATOM 0 HG21 THR A 3 -8.978 0.909 -8.352 1.00 0.00 H new ATOM 0 HG22 THR A 3 -8.201 0.971 -6.752 1.00 0.00 H new ATOM 0 HG23 THR A 3 -8.977 -0.531 -7.307 1.00 0.00 H new ATOM 39 N TYR A 4 -8.445 0.616 -3.935 1.00 0.00 N ATOM 40 CA TYR A 4 -7.381 1.134 -3.097 1.00 0.00 C ATOM 41 C TYR A 4 -6.113 1.159 -3.949 1.00 0.00 C ATOM 42 O TYR A 4 -5.990 0.385 -4.907 1.00 0.00 O ATOM 43 CB TYR A 4 -7.204 0.245 -1.865 1.00 0.00 C ATOM 44 CG TYR A 4 -8.272 0.447 -0.819 1.00 0.00 C ATOM 45 CD1 TYR A 4 -8.094 1.447 0.150 1.00 0.00 C ATOM 46 CD2 TYR A 4 -9.426 -0.355 -0.802 1.00 0.00 C ATOM 47 CE1 TYR A 4 -9.042 1.620 1.167 1.00 0.00 C ATOM 48 CE2 TYR A 4 -10.387 -0.179 0.212 1.00 0.00 C ATOM 49 CZ TYR A 4 -10.193 0.812 1.201 1.00 0.00 C ATOM 50 OH TYR A 4 -11.110 1.021 2.175 1.00 0.00 O ATOM 0 H TYR A 4 -8.275 -0.346 -4.228 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.611 2.137 -2.738 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -7.205 -0.799 -2.177 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.229 0.444 -1.420 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -7.223 2.085 0.111 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -9.575 -1.105 -1.565 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -8.889 2.374 1.925 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -11.270 -0.800 0.234 1.00 0.00 H new ATOM 0 HH TYR A 4 -11.850 0.388 2.069 1.00 0.00 H new ATOM 60 N LYS A 5 -5.138 1.989 -3.575 1.00 0.00 N ATOM 61 CA LYS A 5 -3.870 2.149 -4.278 1.00 0.00 C ATOM 62 C LYS A 5 -2.722 2.111 -3.283 1.00 0.00 C ATOM 63 O LYS A 5 -2.873 2.580 -2.158 1.00 0.00 O ATOM 64 CB LYS A 5 -3.910 3.510 -4.982 1.00 0.00 C ATOM 65 CG LYS A 5 -2.687 3.836 -5.855 1.00 0.00 C ATOM 66 CD LYS A 5 -2.579 5.350 -6.082 1.00 0.00 C ATOM 67 CE LYS A 5 -1.993 5.677 -7.449 1.00 0.00 C ATOM 68 NZ LYS A 5 -2.992 5.428 -8.504 1.00 0.00 N ATOM 0 H LYS A 5 -5.214 2.584 -2.750 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.721 1.346 -5.000 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.802 3.551 -5.606 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.014 4.288 -4.226 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -1.781 3.469 -5.374 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.769 3.323 -6.813 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.567 5.802 -5.992 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -1.955 5.790 -5.304 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -1.676 6.720 -7.477 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -1.106 5.069 -7.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.685 5.884 -9.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -3.087 4.404 -8.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.910 5.820 -8.212 1.00 0.00 H new ATOM 82 N LEU A 6 -1.586 1.557 -3.681 1.00 0.00 N ATOM 83 CA LEU A 6 -0.385 1.479 -2.858 1.00 0.00 C ATOM 84 C LEU A 6 0.725 2.176 -3.615 1.00 0.00 C ATOM 85 O LEU A 6 0.834 2.004 -4.831 1.00 0.00 O ATOM 86 CB LEU A 6 0.014 0.027 -2.602 1.00 0.00 C ATOM 87 CG LEU A 6 1.362 -0.191 -1.879 1.00 0.00 C ATOM 88 CD1 LEU A 6 1.367 0.432 -0.474 1.00 0.00 C ATOM 89 CD2 LEU A 6 1.645 -1.697 -1.811 1.00 0.00 C ATOM 0 H LEU A 6 -1.470 1.140 -4.605 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.569 1.949 -1.892 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.772 -0.446 -2.013 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.050 -0.493 -3.560 1.00 0.00 H new ATOM 0 HG LEU A 6 2.149 0.310 -2.443 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.333 0.256 -0.001 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.191 1.505 -0.551 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.580 -0.022 0.128 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.594 -1.866 -1.303 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.845 -2.193 -1.261 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.697 -2.103 -2.821 1.00 0.00 H new ATOM 101 N ILE A 7 1.563 2.882 -2.868 1.00 0.00 N ATOM 102 CA ILE A 7 2.714 3.624 -3.344 1.00 0.00 C ATOM 103 C ILE A 7 3.900 3.148 -2.506 1.00 0.00 C ATOM 104 O ILE A 7 4.031 3.455 -1.321 1.00 0.00 O ATOM 105 CB ILE A 7 2.460 5.145 -3.283 1.00 0.00 C ATOM 106 CG1 ILE A 7 1.192 5.511 -4.089 1.00 0.00 C ATOM 107 CG2 ILE A 7 3.699 5.897 -3.813 1.00 0.00 C ATOM 108 CD1 ILE A 7 0.887 7.007 -4.162 1.00 0.00 C ATOM 0 H ILE A 7 1.448 2.954 -1.857 1.00 0.00 H new ATOM 0 HA ILE A 7 2.924 3.437 -4.397 1.00 0.00 H new ATOM 0 HB ILE A 7 2.291 5.444 -2.249 1.00 0.00 H new ATOM 0 HG12 ILE A 7 1.300 5.127 -5.103 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.337 5.002 -3.645 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.519 6.971 -3.770 1.00 0.00 H new ATOM 0 HG22 ILE A 7 4.565 5.649 -3.199 1.00 0.00 H new ATOM 0 HG23 ILE A 7 3.889 5.602 -4.845 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.019 7.165 -4.747 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.742 7.398 -3.155 1.00 0.00 H new ATOM 0 HD13 ILE A 7 1.720 7.525 -4.636 1.00 0.00 H new ATOM 120 N LEU A 8 4.717 2.286 -3.096 1.00 0.00 N ATOM 121 CA LEU A 8 5.904 1.726 -2.485 1.00 0.00 C ATOM 122 C LEU A 8 6.998 2.776 -2.636 1.00 0.00 C ATOM 123 O LEU A 8 7.512 2.967 -3.734 1.00 0.00 O ATOM 124 CB LEU A 8 6.295 0.430 -3.210 1.00 0.00 C ATOM 125 CG LEU A 8 5.321 -0.729 -3.044 1.00 0.00 C ATOM 126 CD1 LEU A 8 5.787 -1.913 -3.899 1.00 0.00 C ATOM 127 CD2 LEU A 8 5.207 -1.212 -1.603 1.00 0.00 C ATOM 0 H LEU A 8 4.562 1.949 -4.046 1.00 0.00 H new ATOM 0 HA LEU A 8 5.743 1.481 -1.435 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.399 0.646 -4.273 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.274 0.114 -2.851 1.00 0.00 H new ATOM 0 HG LEU A 8 4.344 -0.360 -3.357 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.091 -2.743 -3.781 1.00 0.00 H new ATOM 0 HD12 LEU A 8 5.821 -1.614 -4.947 1.00 0.00 H new ATOM 0 HD13 LEU A 8 6.781 -2.225 -3.578 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.498 -2.038 -1.551 1.00 0.00 H new ATOM 0 HD22 LEU A 8 6.183 -1.549 -1.254 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.858 -0.395 -0.972 1.00 0.00 H new ATOM 139 N ASN A 9 7.339 3.470 -1.556 1.00 0.00 N ATOM 140 CA ASN A 9 8.375 4.507 -1.534 1.00 0.00 C ATOM 141 C ASN A 9 9.583 3.973 -0.770 1.00 0.00 C ATOM 142 O ASN A 9 9.878 4.408 0.345 1.00 0.00 O ATOM 143 CB ASN A 9 7.864 5.807 -0.873 1.00 0.00 C ATOM 144 CG ASN A 9 7.114 6.740 -1.798 1.00 0.00 C ATOM 145 OD1 ASN A 9 7.106 6.585 -3.015 1.00 0.00 O ATOM 146 ND2 ASN A 9 6.505 7.763 -1.238 1.00 0.00 N ATOM 0 H ASN A 9 6.895 3.327 -0.649 1.00 0.00 H new ATOM 0 HA ASN A 9 8.651 4.750 -2.560 1.00 0.00 H new ATOM 0 HB2 ASN A 9 7.212 5.542 -0.041 1.00 0.00 H new ATOM 0 HB3 ASN A 9 8.715 6.342 -0.453 1.00 0.00 H new ATOM 0 HD21 ASN A 9 6.015 8.444 -1.818 1.00 0.00 H new ATOM 0 HD22 ASN A 9 6.523 7.875 -0.224 1.00 0.00 H new ATOM 153 N GLY A 10 10.356 3.074 -1.379 1.00 0.00 N ATOM 154 CA GLY A 10 11.528 2.513 -0.730 1.00 0.00 C ATOM 155 C GLY A 10 12.824 3.214 -1.086 1.00 0.00 C ATOM 156 O GLY A 10 13.028 3.733 -2.185 1.00 0.00 O ATOM 0 H GLY A 10 10.187 2.722 -2.321 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.388 2.556 0.350 1.00 0.00 H new ATOM 0 HA3 GLY A 10 11.611 1.460 -0.999 1.00 0.00 H new ATOM 160 N LYS A 11 13.759 3.129 -0.143 1.00 0.00 N ATOM 161 CA LYS A 11 15.095 3.712 -0.234 1.00 0.00 C ATOM 162 C LYS A 11 15.893 3.075 -1.367 1.00 0.00 C ATOM 163 O LYS A 11 16.815 3.696 -1.890 1.00 0.00 O ATOM 164 CB LYS A 11 15.853 3.461 1.085 1.00 0.00 C ATOM 165 CG LYS A 11 15.169 4.047 2.334 1.00 0.00 C ATOM 166 CD LYS A 11 15.630 3.416 3.660 1.00 0.00 C ATOM 167 CE LYS A 11 15.362 1.904 3.673 1.00 0.00 C ATOM 168 NZ LYS A 11 14.800 1.406 4.942 1.00 0.00 N ATOM 0 H LYS A 11 13.602 2.635 0.736 1.00 0.00 H new ATOM 0 HA LYS A 11 14.986 4.780 -0.425 1.00 0.00 H new ATOM 0 HB2 LYS A 11 15.973 2.386 1.222 1.00 0.00 H new ATOM 0 HB3 LYS A 11 16.854 3.885 1.001 1.00 0.00 H new ATOM 0 HG2 LYS A 11 15.360 5.120 2.369 1.00 0.00 H new ATOM 0 HG3 LYS A 11 14.091 3.918 2.238 1.00 0.00 H new ATOM 0 HD2 LYS A 11 16.694 3.601 3.804 1.00 0.00 H new ATOM 0 HD3 LYS A 11 15.108 3.888 4.492 1.00 0.00 H new ATOM 0 HE2 LYS A 11 14.675 1.660 2.863 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.295 1.378 3.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 14.309 0.505 4.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 15.568 1.259 5.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 14.126 2.102 5.320 1.00 0.00 H new ATOM 182 N THR A 12 15.520 1.866 -1.779 1.00 0.00 N ATOM 183 CA THR A 12 16.194 1.102 -2.811 1.00 0.00 C ATOM 184 C THR A 12 15.302 0.817 -4.026 1.00 0.00 C ATOM 185 O THR A 12 15.804 0.820 -5.157 1.00 0.00 O ATOM 186 CB THR A 12 16.762 -0.149 -2.110 1.00 0.00 C ATOM 187 OG1 THR A 12 17.550 -0.928 -2.980 1.00 0.00 O ATOM 188 CG2 THR A 12 15.706 -1.018 -1.425 1.00 0.00 C ATOM 0 H THR A 12 14.713 1.380 -1.387 1.00 0.00 H new ATOM 0 HA THR A 12 17.010 1.668 -3.261 1.00 0.00 H new ATOM 0 HB THR A 12 17.397 0.245 -1.316 1.00 0.00 H new ATOM 0 HG1 THR A 12 17.893 -1.710 -2.499 1.00 0.00 H new ATOM 0 HG21 THR A 12 16.189 -1.876 -0.957 1.00 0.00 H new ATOM 0 HG22 THR A 12 15.190 -0.432 -0.664 1.00 0.00 H new ATOM 0 HG23 THR A 12 14.985 -1.366 -2.165 1.00 0.00 H new ATOM 196 N LEU A 13 14.002 0.566 -3.828 1.00 0.00 N ATOM 197 CA LEU A 13 13.070 0.272 -4.917 1.00 0.00 C ATOM 198 C LEU A 13 11.791 1.051 -4.687 1.00 0.00 C ATOM 199 O LEU A 13 11.511 1.375 -3.535 1.00 0.00 O ATOM 200 CB LEU A 13 12.781 -1.246 -4.935 1.00 0.00 C ATOM 201 CG LEU A 13 11.789 -1.701 -6.030 1.00 0.00 C ATOM 202 CD1 LEU A 13 12.338 -1.395 -7.418 1.00 0.00 C ATOM 203 CD2 LEU A 13 11.470 -3.192 -5.903 1.00 0.00 C ATOM 0 H LEU A 13 13.568 0.562 -2.905 1.00 0.00 H new ATOM 0 HA LEU A 13 13.498 0.562 -5.877 1.00 0.00 H new ATOM 0 HB2 LEU A 13 13.722 -1.780 -5.071 1.00 0.00 H new ATOM 0 HB3 LEU A 13 12.387 -1.539 -3.962 1.00 0.00 H new ATOM 0 HG LEU A 13 10.864 -1.142 -5.890 1.00 0.00 H new ATOM 0 HD11 LEU A 13 11.623 -1.724 -8.173 1.00 0.00 H new ATOM 0 HD12 LEU A 13 12.501 -0.322 -7.516 1.00 0.00 H new ATOM 0 HD13 LEU A 13 13.283 -1.920 -7.560 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.770 -3.482 -6.687 1.00 0.00 H new ATOM 0 HD22 LEU A 13 12.388 -3.770 -6.004 1.00 0.00 H new ATOM 0 HD23 LEU A 13 11.024 -3.387 -4.928 1.00 0.00 H new ATOM 215 N LYS A 14 11.042 1.385 -5.740 1.00 0.00 N ATOM 216 CA LYS A 14 9.766 2.088 -5.649 1.00 0.00 C ATOM 217 C LYS A 14 8.819 1.493 -6.688 1.00 0.00 C ATOM 218 O LYS A 14 9.287 0.978 -7.708 1.00 0.00 O ATOM 219 CB LYS A 14 9.870 3.608 -5.861 1.00 0.00 C ATOM 220 CG LYS A 14 10.629 4.383 -4.772 1.00 0.00 C ATOM 221 CD LYS A 14 11.906 5.081 -5.245 1.00 0.00 C ATOM 222 CE LYS A 14 12.868 4.150 -5.986 1.00 0.00 C ATOM 223 NZ LYS A 14 14.079 4.879 -6.393 1.00 0.00 N ATOM 0 H LYS A 14 11.314 1.168 -6.699 1.00 0.00 H new ATOM 0 HA LYS A 14 9.395 1.953 -4.633 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.359 3.790 -6.818 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.862 4.016 -5.935 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.960 5.131 -4.347 1.00 0.00 H new ATOM 0 HG3 LYS A 14 10.887 3.693 -3.969 1.00 0.00 H new ATOM 0 HD2 LYS A 14 11.637 5.910 -5.900 1.00 0.00 H new ATOM 0 HD3 LYS A 14 12.418 5.509 -4.383 1.00 0.00 H new ATOM 0 HE2 LYS A 14 13.139 3.312 -5.344 1.00 0.00 H new ATOM 0 HE3 LYS A 14 12.375 3.732 -6.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 14.721 4.233 -6.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 13.816 5.664 -7.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 14.557 5.257 -5.550 1.00 0.00 H new ATOM 237 N GLY A 15 7.516 1.569 -6.459 1.00 0.00 N ATOM 238 CA GLY A 15 6.506 1.045 -7.365 1.00 0.00 C ATOM 239 C GLY A 15 5.098 1.411 -6.904 1.00 0.00 C ATOM 240 O GLY A 15 4.923 2.083 -5.888 1.00 0.00 O ATOM 0 H GLY A 15 7.125 2.004 -5.624 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.676 1.438 -8.367 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.599 -0.039 -7.428 1.00 0.00 H new ATOM 244 N GLU A 16 4.088 0.977 -7.655 1.00 0.00 N ATOM 245 CA GLU A 16 2.684 1.214 -7.361 1.00 0.00 C ATOM 246 C GLU A 16 1.852 0.014 -7.810 1.00 0.00 C ATOM 247 O GLU A 16 2.256 -0.742 -8.705 1.00 0.00 O ATOM 248 CB GLU A 16 2.140 2.423 -8.144 1.00 0.00 C ATOM 249 CG GLU A 16 2.416 3.820 -7.584 1.00 0.00 C ATOM 250 CD GLU A 16 1.420 4.834 -8.173 1.00 0.00 C ATOM 251 OE1 GLU A 16 0.880 4.600 -9.282 1.00 0.00 O ATOM 252 OE2 GLU A 16 1.120 5.864 -7.533 1.00 0.00 O ATOM 0 H GLU A 16 4.232 0.436 -8.508 1.00 0.00 H new ATOM 0 HA GLU A 16 2.612 1.388 -6.287 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.550 2.380 -9.153 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.060 2.306 -8.233 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.333 3.807 -6.497 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.436 4.121 -7.823 1.00 0.00 H new ATOM 259 N THR A 17 0.668 -0.130 -7.219 1.00 0.00 N ATOM 260 CA THR A 17 -0.311 -1.162 -7.512 1.00 0.00 C ATOM 261 C THR A 17 -1.681 -0.688 -7.004 1.00 0.00 C ATOM 262 O THR A 17 -1.765 0.236 -6.188 1.00 0.00 O ATOM 263 CB THR A 17 0.149 -2.512 -6.926 1.00 0.00 C ATOM 264 OG1 THR A 17 -0.621 -3.574 -7.437 1.00 0.00 O ATOM 265 CG2 THR A 17 0.071 -2.625 -5.404 1.00 0.00 C ATOM 0 H THR A 17 0.354 0.505 -6.485 1.00 0.00 H new ATOM 0 HA THR A 17 -0.406 -1.331 -8.585 1.00 0.00 H new ATOM 0 HB THR A 17 1.197 -2.567 -7.222 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.309 -4.419 -7.052 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.416 -3.611 -5.094 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.701 -1.861 -4.950 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.960 -2.484 -5.081 1.00 0.00 H new ATOM 273 N THR A 18 -2.758 -1.322 -7.460 1.00 0.00 N ATOM 274 CA THR A 18 -4.133 -1.024 -7.081 1.00 0.00 C ATOM 275 C THR A 18 -4.871 -2.354 -6.892 1.00 0.00 C ATOM 276 O THR A 18 -4.557 -3.332 -7.578 1.00 0.00 O ATOM 277 CB THR A 18 -4.815 -0.154 -8.160 1.00 0.00 C ATOM 278 OG1 THR A 18 -4.536 -0.624 -9.465 1.00 0.00 O ATOM 279 CG2 THR A 18 -4.336 1.295 -8.120 1.00 0.00 C ATOM 0 H THR A 18 -2.692 -2.088 -8.130 1.00 0.00 H new ATOM 0 HA THR A 18 -4.156 -0.457 -6.150 1.00 0.00 H new ATOM 0 HB THR A 18 -5.881 -0.214 -7.939 1.00 0.00 H new ATOM 0 HG1 THR A 18 -4.985 -0.051 -10.122 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.843 1.867 -8.897 1.00 0.00 H new ATOM 0 HG22 THR A 18 -4.562 1.726 -7.145 1.00 0.00 H new ATOM 0 HG23 THR A 18 -3.260 1.327 -8.290 1.00 0.00 H new ATOM 287 N THR A 19 -5.754 -2.448 -5.900 1.00 0.00 N ATOM 288 CA THR A 19 -6.553 -3.637 -5.609 1.00 0.00 C ATOM 289 C THR A 19 -7.912 -3.181 -5.060 1.00 0.00 C ATOM 290 O THR A 19 -8.014 -2.074 -4.527 1.00 0.00 O ATOM 291 CB THR A 19 -5.766 -4.581 -4.678 1.00 0.00 C ATOM 292 OG1 THR A 19 -6.316 -5.881 -4.643 1.00 0.00 O ATOM 293 CG2 THR A 19 -5.723 -4.069 -3.244 1.00 0.00 C ATOM 0 H THR A 19 -5.939 -1.677 -5.258 1.00 0.00 H new ATOM 0 HA THR A 19 -6.755 -4.223 -6.506 1.00 0.00 H new ATOM 0 HB THR A 19 -4.760 -4.613 -5.096 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.785 -6.445 -4.043 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.158 -4.767 -2.625 1.00 0.00 H new ATOM 0 HG22 THR A 19 -5.241 -3.092 -3.221 1.00 0.00 H new ATOM 0 HG23 THR A 19 -6.739 -3.982 -2.858 1.00 0.00 H new ATOM 301 N GLU A 20 -8.977 -3.959 -5.234 1.00 0.00 N ATOM 302 CA GLU A 20 -10.298 -3.621 -4.713 1.00 0.00 C ATOM 303 C GLU A 20 -10.451 -4.411 -3.425 1.00 0.00 C ATOM 304 O GLU A 20 -10.388 -5.641 -3.450 1.00 0.00 O ATOM 305 CB GLU A 20 -11.394 -3.913 -5.740 1.00 0.00 C ATOM 306 CG GLU A 20 -11.238 -2.903 -6.879 1.00 0.00 C ATOM 307 CD GLU A 20 -12.419 -2.901 -7.829 1.00 0.00 C ATOM 308 OE1 GLU A 20 -13.428 -2.227 -7.523 1.00 0.00 O ATOM 309 OE2 GLU A 20 -12.285 -3.514 -8.917 1.00 0.00 O ATOM 0 H GLU A 20 -8.948 -4.843 -5.741 1.00 0.00 H new ATOM 0 HA GLU A 20 -10.397 -2.555 -4.509 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -11.305 -4.932 -6.116 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -12.380 -3.827 -5.283 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -11.114 -1.905 -6.459 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.329 -3.129 -7.437 1.00 0.00 H new ATOM 316 N ALA A 21 -10.581 -3.713 -2.296 1.00 0.00 N ATOM 317 CA ALA A 21 -10.718 -4.310 -0.977 1.00 0.00 C ATOM 318 C ALA A 21 -12.033 -3.881 -0.348 1.00 0.00 C ATOM 319 O ALA A 21 -12.523 -2.774 -0.580 1.00 0.00 O ATOM 320 CB ALA A 21 -9.528 -3.924 -0.102 1.00 0.00 C ATOM 0 H ALA A 21 -10.594 -2.693 -2.278 1.00 0.00 H new ATOM 0 HA ALA A 21 -10.727 -5.396 -1.069 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -9.640 -4.376 0.884 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.607 -4.281 -0.563 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.487 -2.839 -0.002 1.00 0.00 H new ATOM 326 N VAL A 22 -12.561 -4.741 0.516 1.00 0.00 N ATOM 327 CA VAL A 22 -13.823 -4.522 1.203 1.00 0.00 C ATOM 328 C VAL A 22 -13.742 -3.367 2.191 1.00 0.00 C ATOM 329 O VAL A 22 -14.690 -2.584 2.263 1.00 0.00 O ATOM 330 CB VAL A 22 -14.268 -5.842 1.865 1.00 0.00 C ATOM 331 CG1 VAL A 22 -13.335 -6.319 2.988 1.00 0.00 C ATOM 332 CG2 VAL A 22 -15.711 -5.767 2.372 1.00 0.00 C ATOM 0 H VAL A 22 -12.114 -5.625 0.761 1.00 0.00 H new ATOM 0 HA VAL A 22 -14.581 -4.225 0.478 1.00 0.00 H new ATOM 0 HB VAL A 22 -14.210 -6.587 1.071 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -13.714 -7.252 3.404 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -12.335 -6.481 2.586 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -13.293 -5.563 3.772 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -15.985 -6.717 2.831 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -15.796 -4.969 3.110 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -16.380 -5.562 1.536 1.00 0.00 H new ATOM 342 N ASP A 23 -12.630 -3.235 2.913 1.00 0.00 N ATOM 343 CA ASP A 23 -12.406 -2.201 3.917 1.00 0.00 C ATOM 344 C ASP A 23 -10.919 -1.866 3.938 1.00 0.00 C ATOM 345 O ASP A 23 -10.095 -2.658 3.458 1.00 0.00 O ATOM 346 CB ASP A 23 -12.848 -2.691 5.312 1.00 0.00 C ATOM 347 CG ASP A 23 -14.355 -2.934 5.415 1.00 0.00 C ATOM 348 OD1 ASP A 23 -15.124 -1.945 5.394 1.00 0.00 O ATOM 349 OD2 ASP A 23 -14.758 -4.118 5.470 1.00 0.00 O ATOM 0 H ASP A 23 -11.836 -3.866 2.810 1.00 0.00 H new ATOM 0 HA ASP A 23 -12.993 -1.317 3.666 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.320 -3.615 5.550 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.553 -1.954 6.059 1.00 0.00 H new ATOM 354 N ALA A 24 -10.565 -0.732 4.551 1.00 0.00 N ATOM 355 CA ALA A 24 -9.192 -0.256 4.652 1.00 0.00 C ATOM 356 C ALA A 24 -8.311 -1.256 5.398 1.00 0.00 C ATOM 357 O ALA A 24 -7.136 -1.402 5.062 1.00 0.00 O ATOM 358 CB ALA A 24 -9.167 1.117 5.334 1.00 0.00 C ATOM 0 H ALA A 24 -11.241 -0.112 4.997 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.785 -0.156 3.646 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.138 1.468 5.407 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.752 1.825 4.747 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.594 1.035 6.334 1.00 0.00 H new ATOM 364 N ALA A 25 -8.869 -1.975 6.378 1.00 0.00 N ATOM 365 CA ALA A 25 -8.100 -2.954 7.128 1.00 0.00 C ATOM 366 C ALA A 25 -7.630 -4.074 6.195 1.00 0.00 C ATOM 367 O ALA A 25 -6.474 -4.491 6.268 1.00 0.00 O ATOM 368 CB ALA A 25 -8.923 -3.512 8.286 1.00 0.00 C ATOM 0 H ALA A 25 -9.845 -1.893 6.664 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.222 -2.466 7.551 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.330 -4.243 8.835 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.207 -2.700 8.955 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -9.821 -3.992 7.896 1.00 0.00 H new ATOM 374 N THR A 26 -8.513 -4.563 5.324 1.00 0.00 N ATOM 375 CA THR A 26 -8.205 -5.611 4.360 1.00 0.00 C ATOM 376 C THR A 26 -7.197 -5.077 3.351 1.00 0.00 C ATOM 377 O THR A 26 -6.216 -5.751 3.042 1.00 0.00 O ATOM 378 CB THR A 26 -9.499 -6.038 3.655 1.00 0.00 C ATOM 379 OG1 THR A 26 -10.506 -6.285 4.623 1.00 0.00 O ATOM 380 CG2 THR A 26 -9.319 -7.281 2.793 1.00 0.00 C ATOM 0 H THR A 26 -9.477 -4.234 5.270 1.00 0.00 H new ATOM 0 HA THR A 26 -7.775 -6.477 4.864 1.00 0.00 H new ATOM 0 HB THR A 26 -9.788 -5.221 2.994 1.00 0.00 H new ATOM 0 HG1 THR A 26 -11.025 -7.074 4.361 1.00 0.00 H new ATOM 0 HG21 THR A 26 -10.267 -7.536 2.319 1.00 0.00 H new ATOM 0 HG22 THR A 26 -8.571 -7.086 2.025 1.00 0.00 H new ATOM 0 HG23 THR A 26 -8.990 -8.112 3.417 1.00 0.00 H new ATOM 388 N ALA A 27 -7.427 -3.851 2.868 1.00 0.00 N ATOM 389 CA ALA A 27 -6.569 -3.201 1.902 1.00 0.00 C ATOM 390 C ALA A 27 -5.131 -3.170 2.415 1.00 0.00 C ATOM 391 O ALA A 27 -4.202 -3.560 1.704 1.00 0.00 O ATOM 392 CB ALA A 27 -7.088 -1.780 1.642 1.00 0.00 C ATOM 0 H ALA A 27 -8.228 -3.285 3.148 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.581 -3.758 0.965 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.445 -1.285 0.914 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.105 -1.830 1.253 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.083 -1.215 2.574 1.00 0.00 H new ATOM 398 N GLU A 28 -4.966 -2.760 3.670 1.00 0.00 N ATOM 399 CA GLU A 28 -3.678 -2.670 4.327 1.00 0.00 C ATOM 400 C GLU A 28 -2.976 -4.027 4.375 1.00 0.00 C ATOM 401 O GLU A 28 -1.780 -4.082 4.125 1.00 0.00 O ATOM 402 CB GLU A 28 -3.891 -2.064 5.713 1.00 0.00 C ATOM 403 CG GLU A 28 -2.612 -1.947 6.551 1.00 0.00 C ATOM 404 CD GLU A 28 -2.896 -1.329 7.922 1.00 0.00 C ATOM 405 OE1 GLU A 28 -4.003 -1.550 8.476 1.00 0.00 O ATOM 406 OE2 GLU A 28 -2.001 -0.635 8.452 1.00 0.00 O ATOM 0 H GLU A 28 -5.744 -2.477 4.265 1.00 0.00 H new ATOM 0 HA GLU A 28 -3.011 -2.022 3.759 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -4.330 -1.073 5.600 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -4.614 -2.673 6.256 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.169 -2.934 6.680 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -1.882 -1.337 6.020 1.00 0.00 H new ATOM 413 N LYS A 29 -3.687 -5.118 4.685 1.00 0.00 N ATOM 414 CA LYS A 29 -3.087 -6.456 4.742 1.00 0.00 C ATOM 415 C LYS A 29 -2.584 -6.860 3.366 1.00 0.00 C ATOM 416 O LYS A 29 -1.423 -7.252 3.230 1.00 0.00 O ATOM 417 CB LYS A 29 -4.119 -7.500 5.185 1.00 0.00 C ATOM 418 CG LYS A 29 -4.582 -7.317 6.631 1.00 0.00 C ATOM 419 CD LYS A 29 -5.865 -8.123 6.856 1.00 0.00 C ATOM 420 CE LYS A 29 -6.559 -7.689 8.142 1.00 0.00 C ATOM 421 NZ LYS A 29 -5.830 -8.126 9.352 1.00 0.00 N ATOM 0 H LYS A 29 -4.684 -5.099 4.901 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.266 -6.418 5.458 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -4.984 -7.448 4.524 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -3.690 -8.496 5.071 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -3.805 -7.649 7.319 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -4.761 -6.262 6.837 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.539 -7.986 6.010 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -5.628 -9.186 6.906 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -6.655 -6.603 8.151 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.569 -8.098 8.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -6.341 -7.807 10.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -5.761 -9.164 9.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -4.875 -7.715 9.349 1.00 0.00 H new ATOM 435 N VAL A 30 -3.440 -6.729 2.349 1.00 0.00 N ATOM 436 CA VAL A 30 -3.071 -7.089 0.980 1.00 0.00 C ATOM 437 C VAL A 30 -1.821 -6.325 0.568 1.00 0.00 C ATOM 438 O VAL A 30 -0.841 -6.919 0.109 1.00 0.00 O ATOM 439 CB VAL A 30 -4.268 -6.864 0.039 1.00 0.00 C ATOM 440 CG1 VAL A 30 -3.917 -6.861 -1.455 1.00 0.00 C ATOM 441 CG2 VAL A 30 -5.240 -8.010 0.293 1.00 0.00 C ATOM 0 H VAL A 30 -4.392 -6.377 2.449 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.824 -8.149 0.916 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.674 -5.876 0.254 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.821 -6.696 -2.041 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -3.202 -6.064 -1.659 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.478 -7.821 -1.728 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.111 -7.898 -0.352 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.748 -8.959 0.077 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.557 -7.994 1.336 1.00 0.00 H new ATOM 451 N PHE A 31 -1.837 -5.008 0.753 1.00 0.00 N ATOM 452 CA PHE A 31 -0.709 -4.168 0.418 1.00 0.00 C ATOM 453 C PHE A 31 0.514 -4.506 1.258 1.00 0.00 C ATOM 454 O PHE A 31 1.601 -4.517 0.691 1.00 0.00 O ATOM 455 CB PHE A 31 -1.126 -2.707 0.507 1.00 0.00 C ATOM 456 CG PHE A 31 -2.023 -2.206 -0.613 1.00 0.00 C ATOM 457 CD1 PHE A 31 -2.106 -2.850 -1.872 1.00 0.00 C ATOM 458 CD2 PHE A 31 -2.730 -1.008 -0.411 1.00 0.00 C ATOM 459 CE1 PHE A 31 -2.865 -2.292 -2.910 1.00 0.00 C ATOM 460 CE2 PHE A 31 -3.490 -0.454 -1.454 1.00 0.00 C ATOM 461 CZ PHE A 31 -3.553 -1.090 -2.704 1.00 0.00 C ATOM 0 H PHE A 31 -2.634 -4.501 1.139 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.403 -4.360 -0.611 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -1.640 -2.553 1.456 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.226 -2.092 0.529 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -1.580 -3.779 -2.034 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -2.689 -0.513 0.548 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -2.919 -2.789 -3.868 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -4.030 0.468 -1.293 1.00 0.00 H new ATOM 0 HZ PHE A 31 -4.131 -0.653 -3.505 1.00 0.00 H new ATOM 471 N LYS A 32 0.387 -4.827 2.550 1.00 0.00 N ATOM 472 CA LYS A 32 1.522 -5.199 3.399 1.00 0.00 C ATOM 473 C LYS A 32 2.230 -6.378 2.772 1.00 0.00 C ATOM 474 O LYS A 32 3.448 -6.340 2.629 1.00 0.00 O ATOM 475 CB LYS A 32 1.066 -5.532 4.829 1.00 0.00 C ATOM 476 CG LYS A 32 1.356 -4.354 5.769 1.00 0.00 C ATOM 477 CD LYS A 32 2.293 -4.789 6.895 1.00 0.00 C ATOM 478 CE LYS A 32 2.854 -3.548 7.596 1.00 0.00 C ATOM 479 NZ LYS A 32 3.422 -3.851 8.921 1.00 0.00 N ATOM 0 H LYS A 32 -0.509 -4.836 3.037 1.00 0.00 H new ATOM 0 HA LYS A 32 2.207 -4.354 3.472 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.001 -5.756 4.835 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.582 -6.424 5.184 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.807 -3.535 5.208 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.423 -3.977 6.189 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.756 -5.413 7.610 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.107 -5.393 6.493 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.624 -3.099 6.969 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.061 -2.808 7.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.787 -2.977 9.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.683 -4.254 9.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.198 -4.536 8.818 1.00 0.00 H new ATOM 493 N GLN A 33 1.481 -7.403 2.373 1.00 0.00 N ATOM 494 CA GLN A 33 2.053 -8.573 1.746 1.00 0.00 C ATOM 495 C GLN A 33 2.739 -8.142 0.449 1.00 0.00 C ATOM 496 O GLN A 33 3.862 -8.569 0.193 1.00 0.00 O ATOM 497 CB GLN A 33 0.950 -9.602 1.469 1.00 0.00 C ATOM 498 CG GLN A 33 1.514 -10.991 1.145 1.00 0.00 C ATOM 499 CD GLN A 33 1.857 -11.751 2.417 1.00 0.00 C ATOM 500 OE1 GLN A 33 0.999 -12.415 2.998 1.00 0.00 O ATOM 501 NE2 GLN A 33 3.074 -11.634 2.912 1.00 0.00 N ATOM 0 H GLN A 33 0.467 -7.438 2.478 1.00 0.00 H new ATOM 0 HA GLN A 33 2.789 -9.037 2.403 1.00 0.00 H new ATOM 0 HB2 GLN A 33 0.296 -9.672 2.338 1.00 0.00 H new ATOM 0 HB3 GLN A 33 0.337 -9.258 0.636 1.00 0.00 H new ATOM 0 HG2 GLN A 33 0.785 -11.557 0.565 1.00 0.00 H new ATOM 0 HG3 GLN A 33 2.405 -10.890 0.526 1.00 0.00 H new ATOM 0 HE21 GLN A 33 3.774 -11.080 2.419 1.00 0.00 H new ATOM 0 HE22 GLN A 33 3.315 -12.097 3.788 1.00 0.00 H new ATOM 510 N TYR A 34 2.102 -7.263 -0.331 1.00 0.00 N ATOM 511 CA TYR A 34 2.677 -6.809 -1.597 1.00 0.00 C ATOM 512 C TYR A 34 3.994 -6.070 -1.371 1.00 0.00 C ATOM 513 O TYR A 34 4.956 -6.238 -2.110 1.00 0.00 O ATOM 514 CB TYR A 34 1.680 -5.949 -2.380 1.00 0.00 C ATOM 515 CG TYR A 34 1.966 -5.978 -3.870 1.00 0.00 C ATOM 516 CD1 TYR A 34 1.469 -7.046 -4.642 1.00 0.00 C ATOM 517 CD2 TYR A 34 2.788 -5.002 -4.469 1.00 0.00 C ATOM 518 CE1 TYR A 34 1.763 -7.126 -6.014 1.00 0.00 C ATOM 519 CE2 TYR A 34 3.086 -5.075 -5.844 1.00 0.00 C ATOM 520 CZ TYR A 34 2.560 -6.132 -6.623 1.00 0.00 C ATOM 521 OH TYR A 34 2.783 -6.198 -7.961 1.00 0.00 O ATOM 0 H TYR A 34 1.194 -6.855 -0.108 1.00 0.00 H new ATOM 0 HA TYR A 34 2.895 -7.691 -2.200 1.00 0.00 H new ATOM 0 HB2 TYR A 34 0.667 -6.307 -2.196 1.00 0.00 H new ATOM 0 HB3 TYR A 34 1.725 -4.921 -2.020 1.00 0.00 H new ATOM 0 HD1 TYR A 34 0.859 -7.807 -4.178 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.190 -4.196 -3.873 1.00 0.00 H new ATOM 0 HE1 TYR A 34 1.380 -7.947 -6.602 1.00 0.00 H new ATOM 0 HE2 TYR A 34 3.715 -4.326 -6.302 1.00 0.00 H new ATOM 0 HH TYR A 34 3.348 -5.446 -8.236 1.00 0.00 H new ATOM 531 N ALA A 35 4.068 -5.239 -0.344 1.00 0.00 N ATOM 532 CA ALA A 35 5.280 -4.502 -0.039 1.00 0.00 C ATOM 533 C ALA A 35 6.356 -5.476 0.429 1.00 0.00 C ATOM 534 O ALA A 35 7.478 -5.410 -0.064 1.00 0.00 O ATOM 535 CB ALA A 35 4.974 -3.433 0.984 1.00 0.00 C ATOM 0 H ALA A 35 3.295 -5.058 0.296 1.00 0.00 H new ATOM 0 HA ALA A 35 5.661 -3.998 -0.927 1.00 0.00 H new ATOM 0 HB1 ALA A 35 5.884 -2.879 1.214 1.00 0.00 H new ATOM 0 HB2 ALA A 35 4.224 -2.750 0.584 1.00 0.00 H new ATOM 0 HB3 ALA A 35 4.593 -3.898 1.893 1.00 0.00 H new ATOM 541 N ASN A 36 6.011 -6.415 1.316 1.00 0.00 N ATOM 542 CA ASN A 36 6.937 -7.433 1.817 1.00 0.00 C ATOM 543 C ASN A 36 7.459 -8.278 0.641 1.00 0.00 C ATOM 544 O ASN A 36 8.588 -8.765 0.684 1.00 0.00 O ATOM 545 CB ASN A 36 6.269 -8.287 2.916 1.00 0.00 C ATOM 546 CG ASN A 36 6.278 -9.788 2.658 1.00 0.00 C ATOM 547 OD1 ASN A 36 6.956 -10.550 3.337 1.00 0.00 O ATOM 548 ND2 ASN A 36 5.467 -10.238 1.717 1.00 0.00 N ATOM 0 H ASN A 36 5.073 -6.489 1.709 1.00 0.00 H new ATOM 0 HA ASN A 36 7.796 -6.951 2.284 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.773 -8.093 3.863 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.236 -7.960 3.032 1.00 0.00 H new ATOM 0 HD21 ASN A 36 5.395 -11.240 1.542 1.00 0.00 H new ATOM 0 HD22 ASN A 36 4.913 -9.583 1.165 1.00 0.00 H new ATOM 555 N ASP A 37 6.660 -8.445 -0.420 1.00 0.00 N ATOM 556 CA ASP A 37 7.043 -9.192 -1.620 1.00 0.00 C ATOM 557 C ASP A 37 8.192 -8.459 -2.326 1.00 0.00 C ATOM 558 O ASP A 37 9.118 -9.085 -2.831 1.00 0.00 O ATOM 559 CB ASP A 37 5.863 -9.355 -2.578 1.00 0.00 C ATOM 560 CG ASP A 37 6.299 -10.116 -3.828 1.00 0.00 C ATOM 561 OD1 ASP A 37 6.487 -11.351 -3.757 1.00 0.00 O ATOM 562 OD2 ASP A 37 6.389 -9.507 -4.919 1.00 0.00 O ATOM 0 H ASP A 37 5.717 -8.059 -0.468 1.00 0.00 H new ATOM 0 HA ASP A 37 7.365 -10.188 -1.318 1.00 0.00 H new ATOM 0 HB2 ASP A 37 5.054 -9.890 -2.082 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.474 -8.376 -2.857 1.00 0.00 H new ATOM 567 N ASN A 38 8.137 -7.124 -2.336 1.00 0.00 N ATOM 568 CA ASN A 38 9.136 -6.230 -2.922 1.00 0.00 C ATOM 569 C ASN A 38 10.253 -5.925 -1.901 1.00 0.00 C ATOM 570 O ASN A 38 11.204 -5.207 -2.226 1.00 0.00 O ATOM 571 CB ASN A 38 8.479 -4.906 -3.359 1.00 0.00 C ATOM 572 CG ASN A 38 7.544 -5.025 -4.555 1.00 0.00 C ATOM 573 OD1 ASN A 38 7.925 -4.742 -5.688 1.00 0.00 O ATOM 574 ND2 ASN A 38 6.290 -5.367 -4.330 1.00 0.00 N ATOM 0 H ASN A 38 7.359 -6.615 -1.916 1.00 0.00 H new ATOM 0 HA ASN A 38 9.566 -6.727 -3.791 1.00 0.00 H new ATOM 0 HB2 ASN A 38 7.920 -4.498 -2.517 1.00 0.00 H new ATOM 0 HB3 ASN A 38 9.264 -4.188 -3.598 1.00 0.00 H new ATOM 0 HD21 ASN A 38 5.624 -5.399 -5.102 1.00 0.00 H new ATOM 0 HD22 ASN A 38 5.987 -5.600 -3.384 1.00 0.00 H new ATOM 581 N GLY A 39 10.147 -6.437 -0.666 1.00 0.00 N ATOM 582 CA GLY A 39 11.101 -6.242 0.419 1.00 0.00 C ATOM 583 C GLY A 39 11.060 -4.817 0.948 1.00 0.00 C ATOM 584 O GLY A 39 12.110 -4.258 1.272 1.00 0.00 O ATOM 0 H GLY A 39 9.358 -7.022 -0.391 1.00 0.00 H new ATOM 0 HA2 GLY A 39 10.880 -6.938 1.228 1.00 0.00 H new ATOM 0 HA3 GLY A 39 12.107 -6.471 0.066 1.00 0.00 H new ATOM 588 N VAL A 40 9.862 -4.240 1.051 1.00 0.00 N ATOM 589 CA VAL A 40 9.629 -2.891 1.521 1.00 0.00 C ATOM 590 C VAL A 40 8.821 -2.945 2.810 1.00 0.00 C ATOM 591 O VAL A 40 7.703 -3.459 2.830 1.00 0.00 O ATOM 592 CB VAL A 40 8.829 -2.104 0.469 1.00 0.00 C ATOM 593 CG1 VAL A 40 8.674 -0.622 0.836 1.00 0.00 C ATOM 594 CG2 VAL A 40 9.408 -2.182 -0.943 1.00 0.00 C ATOM 0 H VAL A 40 9.001 -4.725 0.798 1.00 0.00 H new ATOM 0 HA VAL A 40 10.587 -2.400 1.695 1.00 0.00 H new ATOM 0 HB VAL A 40 7.856 -2.595 0.470 1.00 0.00 H new ATOM 0 HG11 VAL A 40 8.102 -0.113 0.060 1.00 0.00 H new ATOM 0 HG12 VAL A 40 8.151 -0.536 1.788 1.00 0.00 H new ATOM 0 HG13 VAL A 40 9.659 -0.163 0.920 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.786 -1.601 -1.624 1.00 0.00 H new ATOM 0 HG22 VAL A 40 10.421 -1.779 -0.944 1.00 0.00 H new ATOM 0 HG23 VAL A 40 9.431 -3.222 -1.270 1.00 0.00 H new ATOM 604 N ASP A 41 9.375 -2.387 3.876 1.00 0.00 N ATOM 605 CA ASP A 41 8.724 -2.307 5.173 1.00 0.00 C ATOM 606 C ASP A 41 9.240 -1.058 5.882 1.00 0.00 C ATOM 607 O ASP A 41 10.375 -1.041 6.367 1.00 0.00 O ATOM 608 CB ASP A 41 8.948 -3.570 6.000 1.00 0.00 C ATOM 609 CG ASP A 41 8.158 -3.525 7.306 1.00 0.00 C ATOM 610 OD1 ASP A 41 7.051 -2.936 7.342 1.00 0.00 O ATOM 611 OD2 ASP A 41 8.622 -4.164 8.282 1.00 0.00 O ATOM 0 H ASP A 41 10.306 -1.970 3.863 1.00 0.00 H new ATOM 0 HA ASP A 41 7.645 -2.233 5.041 1.00 0.00 H new ATOM 0 HB2 ASP A 41 8.649 -4.444 5.421 1.00 0.00 H new ATOM 0 HB3 ASP A 41 10.010 -3.681 6.219 1.00 0.00 H new ATOM 616 N GLY A 42 8.431 0.003 5.851 1.00 0.00 N ATOM 617 CA GLY A 42 8.701 1.299 6.459 1.00 0.00 C ATOM 618 C GLY A 42 7.470 1.899 7.118 1.00 0.00 C ATOM 619 O GLY A 42 6.636 1.183 7.663 1.00 0.00 O ATOM 0 H GLY A 42 7.528 -0.024 5.378 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.491 1.191 7.202 1.00 0.00 H new ATOM 0 HA3 GLY A 42 9.072 1.984 5.697 1.00 0.00 H new ATOM 623 N GLU A 43 7.384 3.229 7.112 1.00 0.00 N ATOM 624 CA GLU A 43 6.275 3.968 7.692 1.00 0.00 C ATOM 625 C GLU A 43 5.111 3.939 6.716 1.00 0.00 C ATOM 626 O GLU A 43 5.217 4.481 5.618 1.00 0.00 O ATOM 627 CB GLU A 43 6.681 5.423 8.016 1.00 0.00 C ATOM 628 CG GLU A 43 5.485 6.233 8.559 1.00 0.00 C ATOM 629 CD GLU A 43 5.880 7.590 9.162 1.00 0.00 C ATOM 630 OE1 GLU A 43 6.113 8.571 8.418 1.00 0.00 O ATOM 631 OE2 GLU A 43 5.940 7.690 10.415 1.00 0.00 O ATOM 0 H GLU A 43 8.097 3.828 6.696 1.00 0.00 H new ATOM 0 HA GLU A 43 5.982 3.500 8.632 1.00 0.00 H new ATOM 0 HB2 GLU A 43 7.486 5.423 8.751 1.00 0.00 H new ATOM 0 HB3 GLU A 43 7.070 5.903 7.118 1.00 0.00 H new ATOM 0 HG2 GLU A 43 4.773 6.398 7.751 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.973 5.643 9.319 1.00 0.00 H new ATOM 638 N TRP A 44 4.019 3.288 7.107 1.00 0.00 N ATOM 639 CA TRP A 44 2.821 3.196 6.293 1.00 0.00 C ATOM 640 C TRP A 44 1.908 4.380 6.620 1.00 0.00 C ATOM 641 O TRP A 44 1.615 4.626 7.793 1.00 0.00 O ATOM 642 CB TRP A 44 2.100 1.871 6.553 1.00 0.00 C ATOM 643 CG TRP A 44 2.830 0.651 6.077 1.00 0.00 C ATOM 644 CD1 TRP A 44 3.921 0.106 6.655 1.00 0.00 C ATOM 645 CD2 TRP A 44 2.575 -0.163 4.898 1.00 0.00 C ATOM 646 NE1 TRP A 44 4.361 -0.973 5.922 1.00 0.00 N ATOM 647 CE2 TRP A 44 3.565 -1.183 4.824 1.00 0.00 C ATOM 648 CE3 TRP A 44 1.627 -0.121 3.859 1.00 0.00 C ATOM 649 CZ2 TRP A 44 3.603 -2.117 3.785 1.00 0.00 C ATOM 650 CZ3 TRP A 44 1.656 -1.048 2.807 1.00 0.00 C ATOM 651 CH2 TRP A 44 2.629 -2.051 2.774 1.00 0.00 C ATOM 0 H TRP A 44 3.945 2.808 8.004 1.00 0.00 H new ATOM 0 HA TRP A 44 3.092 3.228 5.238 1.00 0.00 H new ATOM 0 HB2 TRP A 44 1.922 1.775 7.624 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.124 1.904 6.069 1.00 0.00 H new ATOM 0 HD1 TRP A 44 4.383 0.465 7.563 1.00 0.00 H new ATOM 0 HE1 TRP A 44 5.172 -1.542 6.163 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.861 0.641 3.872 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 4.369 -2.878 3.759 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.922 -0.987 2.017 1.00 0.00 H new ATOM 0 HH2 TRP A 44 2.632 -2.775 1.972 1.00 0.00 H new ATOM 662 N THR A 45 1.403 5.049 5.591 1.00 0.00 N ATOM 663 CA THR A 45 0.509 6.199 5.658 1.00 0.00 C ATOM 664 C THR A 45 -0.798 5.893 4.911 1.00 0.00 C ATOM 665 O THR A 45 -0.897 4.858 4.244 1.00 0.00 O ATOM 666 CB THR A 45 1.219 7.435 5.077 1.00 0.00 C ATOM 667 OG1 THR A 45 1.306 7.292 3.675 1.00 0.00 O ATOM 668 CG2 THR A 45 2.633 7.659 5.628 1.00 0.00 C ATOM 0 H THR A 45 1.620 4.788 4.629 1.00 0.00 H new ATOM 0 HA THR A 45 0.254 6.410 6.696 1.00 0.00 H new ATOM 0 HB THR A 45 0.623 8.300 5.369 1.00 0.00 H new ATOM 0 HG1 THR A 45 1.623 6.391 3.457 1.00 0.00 H new ATOM 0 HG21 THR A 45 3.065 8.548 5.170 1.00 0.00 H new ATOM 0 HG22 THR A 45 2.585 7.794 6.709 1.00 0.00 H new ATOM 0 HG23 THR A 45 3.255 6.794 5.398 1.00 0.00 H new ATOM 676 N TYR A 46 -1.810 6.760 4.985 1.00 0.00 N ATOM 677 CA TYR A 46 -3.079 6.561 4.298 1.00 0.00 C ATOM 678 C TYR A 46 -3.636 7.921 3.873 1.00 0.00 C ATOM 679 O TYR A 46 -3.602 8.881 4.641 1.00 0.00 O ATOM 680 CB TYR A 46 -4.048 5.781 5.203 1.00 0.00 C ATOM 681 CG TYR A 46 -5.390 5.482 4.557 1.00 0.00 C ATOM 682 CD1 TYR A 46 -5.453 4.703 3.386 1.00 0.00 C ATOM 683 CD2 TYR A 46 -6.577 5.988 5.117 1.00 0.00 C ATOM 684 CE1 TYR A 46 -6.682 4.472 2.742 1.00 0.00 C ATOM 685 CE2 TYR A 46 -7.814 5.725 4.501 1.00 0.00 C ATOM 686 CZ TYR A 46 -7.874 4.996 3.288 1.00 0.00 C ATOM 687 OH TYR A 46 -9.051 4.808 2.622 1.00 0.00 O ATOM 0 H TYR A 46 -1.768 7.623 5.527 1.00 0.00 H new ATOM 0 HA TYR A 46 -2.938 5.964 3.397 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -3.579 4.841 5.495 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -4.215 6.352 6.117 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -4.548 4.278 2.978 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -6.539 6.579 6.020 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -6.714 3.894 1.830 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -8.726 6.082 4.957 1.00 0.00 H new ATOM 0 HH TYR A 46 -9.702 5.480 2.913 1.00 0.00 H new ATOM 697 N ASP A 47 -4.186 7.989 2.666 1.00 0.00 N ATOM 698 CA ASP A 47 -4.774 9.154 2.025 1.00 0.00 C ATOM 699 C ASP A 47 -6.177 8.736 1.594 1.00 0.00 C ATOM 700 O ASP A 47 -6.390 8.353 0.441 1.00 0.00 O ATOM 701 CB ASP A 47 -3.953 9.586 0.795 1.00 0.00 C ATOM 702 CG ASP A 47 -2.648 10.313 1.101 1.00 0.00 C ATOM 703 OD1 ASP A 47 -1.617 9.663 1.375 1.00 0.00 O ATOM 704 OD2 ASP A 47 -2.619 11.557 0.950 1.00 0.00 O ATOM 0 H ASP A 47 -4.235 7.166 2.066 1.00 0.00 H new ATOM 0 HA ASP A 47 -4.793 10.003 2.708 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -3.725 8.700 0.202 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -4.573 10.234 0.175 1.00 0.00 H new ATOM 709 N ASP A 48 -7.153 8.793 2.505 1.00 0.00 N ATOM 710 CA ASP A 48 -8.552 8.410 2.251 1.00 0.00 C ATOM 711 C ASP A 48 -9.168 9.177 1.076 1.00 0.00 C ATOM 712 O ASP A 48 -10.027 8.667 0.352 1.00 0.00 O ATOM 713 CB ASP A 48 -9.403 8.608 3.516 1.00 0.00 C ATOM 714 CG ASP A 48 -10.459 7.511 3.711 1.00 0.00 C ATOM 715 OD1 ASP A 48 -10.863 6.829 2.743 1.00 0.00 O ATOM 716 OD2 ASP A 48 -10.844 7.264 4.875 1.00 0.00 O ATOM 0 H ASP A 48 -6.993 9.113 3.460 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.546 7.354 1.980 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -8.748 8.632 4.387 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -9.900 9.577 3.464 1.00 0.00 H new ATOM 721 N ALA A 49 -8.663 10.391 0.841 1.00 0.00 N ATOM 722 CA ALA A 49 -9.075 11.291 -0.231 1.00 0.00 C ATOM 723 C ALA A 49 -8.953 10.629 -1.609 1.00 0.00 C ATOM 724 O ALA A 49 -9.654 11.003 -2.547 1.00 0.00 O ATOM 725 CB ALA A 49 -8.166 12.517 -0.191 1.00 0.00 C ATOM 0 H ALA A 49 -7.923 10.788 1.420 1.00 0.00 H new ATOM 0 HA ALA A 49 -10.121 11.559 -0.081 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -8.452 13.208 -0.984 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.265 13.012 0.775 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -7.131 12.207 -0.336 1.00 0.00 H new ATOM 731 N THR A 50 -8.018 9.694 -1.759 1.00 0.00 N ATOM 732 CA THR A 50 -7.769 8.936 -2.983 1.00 0.00 C ATOM 733 C THR A 50 -7.574 7.443 -2.634 1.00 0.00 C ATOM 734 O THR A 50 -7.038 6.663 -3.426 1.00 0.00 O ATOM 735 CB THR A 50 -6.619 9.604 -3.766 1.00 0.00 C ATOM 736 OG1 THR A 50 -6.453 8.974 -5.023 1.00 0.00 O ATOM 737 CG2 THR A 50 -5.320 9.642 -2.951 1.00 0.00 C ATOM 0 H THR A 50 -7.388 9.433 -1.001 1.00 0.00 H new ATOM 0 HA THR A 50 -8.623 8.953 -3.660 1.00 0.00 H new ATOM 0 HB THR A 50 -6.886 10.645 -3.950 1.00 0.00 H new ATOM 0 HG1 THR A 50 -6.602 8.010 -4.928 1.00 0.00 H new ATOM 0 HG21 THR A 50 -4.536 10.120 -3.538 1.00 0.00 H new ATOM 0 HG22 THR A 50 -5.482 10.208 -2.034 1.00 0.00 H new ATOM 0 HG23 THR A 50 -5.017 8.625 -2.701 1.00 0.00 H new ATOM 745 N LYS A 51 -7.988 7.040 -1.423 1.00 0.00 N ATOM 746 CA LYS A 51 -7.908 5.697 -0.842 1.00 0.00 C ATOM 747 C LYS A 51 -6.568 5.043 -1.169 1.00 0.00 C ATOM 748 O LYS A 51 -6.495 3.899 -1.618 1.00 0.00 O ATOM 749 CB LYS A 51 -9.138 4.880 -1.260 1.00 0.00 C ATOM 750 CG LYS A 51 -10.415 5.679 -0.963 1.00 0.00 C ATOM 751 CD LYS A 51 -11.686 4.894 -1.228 1.00 0.00 C ATOM 752 CE LYS A 51 -12.024 3.987 -0.042 1.00 0.00 C ATOM 753 NZ LYS A 51 -13.289 3.284 -0.269 1.00 0.00 N ATOM 0 H LYS A 51 -8.421 7.699 -0.776 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.935 5.752 0.246 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -9.085 4.642 -2.322 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -9.157 3.932 -0.722 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -10.403 5.997 0.079 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.420 6.583 -1.572 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -12.511 5.582 -1.412 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -11.566 4.292 -2.129 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.223 3.264 0.108 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -12.092 4.582 0.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -13.499 2.675 0.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -14.055 3.977 -0.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -13.213 2.700 -1.126 1.00 0.00 H new ATOM 767 N THR A 52 -5.500 5.807 -0.982 1.00 0.00 N ATOM 768 CA THR A 52 -4.153 5.375 -1.260 1.00 0.00 C ATOM 769 C THR A 52 -3.392 5.169 0.043 1.00 0.00 C ATOM 770 O THR A 52 -3.708 5.774 1.061 1.00 0.00 O ATOM 771 CB THR A 52 -3.507 6.436 -2.159 1.00 0.00 C ATOM 772 OG1 THR A 52 -4.225 6.553 -3.374 1.00 0.00 O ATOM 773 CG2 THR A 52 -2.067 6.121 -2.543 1.00 0.00 C ATOM 0 H THR A 52 -5.556 6.761 -0.626 1.00 0.00 H new ATOM 0 HA THR A 52 -4.138 4.416 -1.778 1.00 0.00 H new ATOM 0 HB THR A 52 -3.526 7.353 -1.570 1.00 0.00 H new ATOM 0 HG1 THR A 52 -5.186 6.590 -3.184 1.00 0.00 H new ATOM 0 HG21 THR A 52 -1.678 6.916 -3.179 1.00 0.00 H new ATOM 0 HG22 THR A 52 -1.458 6.046 -1.642 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.033 5.175 -3.083 1.00 0.00 H new ATOM 781 N PHE A 53 -2.375 4.325 -0.013 1.00 0.00 N ATOM 782 CA PHE A 53 -1.468 3.961 1.050 1.00 0.00 C ATOM 783 C PHE A 53 -0.070 4.205 0.512 1.00 0.00 C ATOM 784 O PHE A 53 0.178 3.927 -0.661 1.00 0.00 O ATOM 785 CB PHE A 53 -1.627 2.474 1.353 1.00 0.00 C ATOM 786 CG PHE A 53 -2.841 2.121 2.169 1.00 0.00 C ATOM 787 CD1 PHE A 53 -2.769 2.087 3.572 1.00 0.00 C ATOM 788 CD2 PHE A 53 -4.020 1.755 1.507 1.00 0.00 C ATOM 789 CE1 PHE A 53 -3.871 1.631 4.316 1.00 0.00 C ATOM 790 CE2 PHE A 53 -5.119 1.293 2.253 1.00 0.00 C ATOM 791 CZ PHE A 53 -5.044 1.224 3.656 1.00 0.00 C ATOM 0 H PHE A 53 -2.148 3.838 -0.880 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.660 4.533 1.958 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -1.669 1.928 0.410 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -0.739 2.129 1.882 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -1.870 2.410 4.077 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -4.085 1.827 0.431 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -3.817 1.593 5.394 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -6.024 0.990 1.747 1.00 0.00 H new ATOM 0 HZ PHE A 53 -5.886 0.859 4.225 1.00 0.00 H new ATOM 801 N THR A 54 0.836 4.724 1.334 1.00 0.00 N ATOM 802 CA THR A 54 2.205 4.969 0.920 1.00 0.00 C ATOM 803 C THR A 54 3.099 4.374 1.999 1.00 0.00 C ATOM 804 O THR A 54 2.811 4.570 3.178 1.00 0.00 O ATOM 805 CB THR A 54 2.461 6.469 0.700 1.00 0.00 C ATOM 806 OG1 THR A 54 1.425 7.090 -0.049 1.00 0.00 O ATOM 807 CG2 THR A 54 3.794 6.715 0.000 1.00 0.00 C ATOM 0 H THR A 54 0.639 4.984 2.300 1.00 0.00 H new ATOM 0 HA THR A 54 2.419 4.500 -0.040 1.00 0.00 H new ATOM 0 HB THR A 54 2.487 6.914 1.695 1.00 0.00 H new ATOM 0 HG1 THR A 54 1.629 8.042 -0.163 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.940 7.786 -0.138 1.00 0.00 H new ATOM 0 HG22 THR A 54 4.604 6.314 0.609 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.791 6.221 -0.972 1.00 0.00 H new ATOM 815 N VAL A 55 4.125 3.607 1.638 1.00 0.00 N ATOM 816 CA VAL A 55 5.052 3.016 2.604 1.00 0.00 C ATOM 817 C VAL A 55 6.422 3.625 2.340 1.00 0.00 C ATOM 818 O VAL A 55 7.018 3.366 1.292 1.00 0.00 O ATOM 819 CB VAL A 55 4.998 1.478 2.613 1.00 0.00 C ATOM 820 CG1 VAL A 55 5.146 0.836 1.234 1.00 0.00 C ATOM 821 CG2 VAL A 55 6.050 0.903 3.576 1.00 0.00 C ATOM 0 H VAL A 55 4.339 3.377 0.668 1.00 0.00 H new ATOM 0 HA VAL A 55 4.766 3.258 3.628 1.00 0.00 H new ATOM 0 HB VAL A 55 3.996 1.226 2.959 1.00 0.00 H new ATOM 0 HG11 VAL A 55 5.097 -0.249 1.330 1.00 0.00 H new ATOM 0 HG12 VAL A 55 4.341 1.179 0.584 1.00 0.00 H new ATOM 0 HG13 VAL A 55 6.106 1.119 0.802 1.00 0.00 H new ATOM 0 HG21 VAL A 55 5.995 -0.186 3.567 1.00 0.00 H new ATOM 0 HG22 VAL A 55 7.044 1.219 3.259 1.00 0.00 H new ATOM 0 HG23 VAL A 55 5.858 1.268 4.585 1.00 0.00 H new ATOM 831 N THR A 56 6.891 4.478 3.245 1.00 0.00 N ATOM 832 CA THR A 56 8.174 5.150 3.131 1.00 0.00 C ATOM 833 C THR A 56 9.184 4.279 3.879 1.00 0.00 C ATOM 834 O THR A 56 9.229 4.296 5.114 1.00 0.00 O ATOM 835 CB THR A 56 8.112 6.583 3.682 1.00 0.00 C ATOM 836 OG1 THR A 56 6.799 7.111 3.670 1.00 0.00 O ATOM 837 CG2 THR A 56 8.995 7.503 2.837 1.00 0.00 C ATOM 0 H THR A 56 6.379 4.724 4.092 1.00 0.00 H new ATOM 0 HA THR A 56 8.470 5.262 2.088 1.00 0.00 H new ATOM 0 HB THR A 56 8.460 6.536 4.714 1.00 0.00 H new ATOM 0 HG1 THR A 56 6.810 8.022 4.031 1.00 0.00 H new ATOM 0 HG21 THR A 56 8.947 8.518 3.233 1.00 0.00 H new ATOM 0 HG22 THR A 56 10.025 7.149 2.870 1.00 0.00 H new ATOM 0 HG23 THR A 56 8.643 7.499 1.806 1.00 0.00 H new ATOM 845 N GLU A 57 9.909 3.437 3.140 1.00 0.00 N ATOM 846 CA GLU A 57 10.904 2.530 3.705 1.00 0.00 C ATOM 847 C GLU A 57 11.969 3.292 4.476 1.00 0.00 C ATOM 848 O GLU A 57 12.501 2.728 5.450 1.00 0.00 O ATOM 849 CB GLU A 57 11.514 1.601 2.651 1.00 0.00 C ATOM 850 CG GLU A 57 11.871 0.239 3.255 1.00 0.00 C ATOM 851 CD GLU A 57 13.140 -0.369 2.659 1.00 0.00 C ATOM 852 OE1 GLU A 57 13.363 -0.289 1.428 1.00 0.00 O ATOM 853 OE2 GLU A 57 13.952 -0.884 3.463 1.00 0.00 O ATOM 0 H GLU A 57 9.820 3.367 2.126 1.00 0.00 H new ATOM 0 HA GLU A 57 10.383 1.886 4.413 1.00 0.00 H new ATOM 0 HB2 GLU A 57 10.809 1.465 1.831 1.00 0.00 H new ATOM 0 HB3 GLU A 57 12.408 2.061 2.230 1.00 0.00 H new ATOM 0 HG2 GLU A 57 11.999 0.349 4.332 1.00 0.00 H new ATOM 0 HG3 GLU A 57 11.039 -0.449 3.101 1.00 0.00 H new