USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 446 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 47 SER OG : rot 180:sc= -0.169 USER MOD Set 1.2: A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl -110:sc= -0.0554 (180deg=-0.216) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 TYR OH : rot -141:sc= 0.19 USER MOD Single : A 19 GLN : amide:sc= -0.0225 X(o=-0.023,f=-0.025) USER MOD Single : A 20 ASN : amide:sc= -2.26 K(o=-2.3,f=-8.8!) USER MOD Single : A 35 MET CE :methyl 153:sc= -0.386 (180deg=-1.66!) USER MOD Single : A 36 GLN : amide:sc= -6.12! C(o=-6.1!,f=-18!) USER MOD Single : A 37 GLN : amide:sc= -0.295 K(o=-0.3,f=-1.7) USER MOD Single : A 38 CYS SG : rot 180:sc= -0.181 USER MOD Single : A 51 GLN : amide:sc= -3.69 K(o=-3.7,f=-9.7!) USER MOD Single : A 52 LYS NZ :NH3+ -154:sc= 0 (180deg=-0.883) USER MOD Single : A 55 THR OG1 : rot 180:sc=-0.00158 USER MOD Single : A 59 ASN : amide:sc= -0.214 X(o=-0.21,f=-0.042) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -9.837 -5.136 6.010 1.00 0.00 N ATOM 60 CA GLY A 7 -8.789 -4.933 5.027 1.00 0.00 C ATOM 61 C GLY A 7 -7.830 -6.106 4.952 1.00 0.00 C ATOM 62 O GLY A 7 -7.623 -6.813 5.938 1.00 0.00 O ATOM 0 HA2 GLY A 7 -9.240 -4.773 4.048 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.233 -4.028 5.274 1.00 0.00 H new ATOM 66 N THR A 8 -7.245 -6.315 3.777 1.00 0.00 N ATOM 67 CA THR A 8 -6.306 -7.411 3.575 1.00 0.00 C ATOM 68 C THR A 8 -4.885 -6.992 3.937 1.00 0.00 C ATOM 69 O THR A 8 -4.443 -5.884 3.634 1.00 0.00 O ATOM 70 CB THR A 8 -6.326 -7.908 2.117 1.00 0.00 C ATOM 71 OG1 THR A 8 -7.624 -8.417 1.792 1.00 0.00 O ATOM 72 CG2 THR A 8 -5.281 -8.991 1.900 1.00 0.00 C ATOM 0 H THR A 8 -7.405 -5.739 2.950 1.00 0.00 H new ATOM 0 HA THR A 8 -6.622 -8.222 4.232 1.00 0.00 H new ATOM 0 HB THR A 8 -6.093 -7.066 1.465 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.630 -8.730 0.863 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.314 -9.326 0.863 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.291 -8.591 2.121 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.487 -9.833 2.560 1.00 0.00 H new ATOM 80 N PRO A 9 -4.151 -7.897 4.601 1.00 0.00 N ATOM 81 CA PRO A 9 -2.769 -7.644 5.018 1.00 0.00 C ATOM 82 C PRO A 9 -1.808 -7.588 3.835 1.00 0.00 C ATOM 83 O PRO A 9 -1.981 -8.303 2.848 1.00 0.00 O ATOM 84 CB PRO A 9 -2.444 -8.841 5.914 1.00 0.00 C ATOM 85 CG PRO A 9 -3.354 -9.924 5.446 1.00 0.00 C ATOM 86 CD PRO A 9 -4.615 -9.238 4.996 1.00 0.00 C ATOM 0 HA PRO A 9 -2.664 -6.680 5.516 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.398 -9.134 5.819 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.615 -8.607 6.965 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.903 -10.487 4.629 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.560 -10.634 6.247 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.083 -9.763 4.163 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.353 -9.188 5.796 1.00 0.00 H new ATOM 94 N TYR A 10 -0.796 -6.735 3.941 1.00 0.00 N ATOM 95 CA TYR A 10 0.192 -6.585 2.879 1.00 0.00 C ATOM 96 C TYR A 10 1.568 -6.265 3.456 1.00 0.00 C ATOM 97 O TYR A 10 1.723 -6.101 4.666 1.00 0.00 O ATOM 98 CB TYR A 10 -0.235 -5.482 1.909 1.00 0.00 C ATOM 99 CG TYR A 10 -1.151 -5.965 0.808 1.00 0.00 C ATOM 100 CD1 TYR A 10 -2.463 -6.333 1.081 1.00 0.00 C ATOM 101 CD2 TYR A 10 -0.705 -6.055 -0.505 1.00 0.00 C ATOM 102 CE1 TYR A 10 -3.304 -6.776 0.078 1.00 0.00 C ATOM 103 CE2 TYR A 10 -1.539 -6.495 -1.514 1.00 0.00 C ATOM 104 CZ TYR A 10 -2.837 -6.855 -1.218 1.00 0.00 C ATOM 105 OH TYR A 10 -3.670 -7.296 -2.221 1.00 0.00 O ATOM 0 H TYR A 10 -0.638 -6.136 4.752 1.00 0.00 H new ATOM 0 HA TYR A 10 0.255 -7.530 2.340 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.738 -4.693 2.468 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.655 -5.039 1.462 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.832 -6.272 2.094 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.311 -5.776 -0.740 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.321 -7.059 0.307 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.177 -6.557 -2.530 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.187 -7.291 -3.074 1.00 0.00 H new ATOM 115 N ARG A 11 2.564 -6.179 2.580 1.00 0.00 N ATOM 116 CA ARG A 11 3.927 -5.880 3.000 1.00 0.00 C ATOM 117 C ARG A 11 4.666 -5.088 1.926 1.00 0.00 C ATOM 118 O ARG A 11 4.633 -5.441 0.748 1.00 0.00 O ATOM 119 CB ARG A 11 4.684 -7.173 3.307 1.00 0.00 C ATOM 120 CG ARG A 11 6.187 -6.984 3.435 1.00 0.00 C ATOM 121 CD ARG A 11 6.886 -8.290 3.778 1.00 0.00 C ATOM 122 NE ARG A 11 6.927 -9.204 2.640 1.00 0.00 N ATOM 123 CZ ARG A 11 7.159 -10.507 2.752 1.00 0.00 C ATOM 124 NH1 ARG A 11 7.370 -11.046 3.944 1.00 0.00 N ATOM 125 NH2 ARG A 11 7.180 -11.274 1.669 1.00 0.00 N ATOM 0 H ARG A 11 2.452 -6.312 1.575 1.00 0.00 H new ATOM 0 HA ARG A 11 3.877 -5.273 3.904 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.300 -7.597 4.234 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.483 -7.897 2.518 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.586 -6.591 2.500 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.397 -6.244 4.207 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.902 -8.080 4.111 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.370 -8.770 4.610 1.00 0.00 H new ATOM 0 HE ARG A 11 6.769 -8.821 1.708 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.354 -10.460 4.779 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.548 -12.047 4.027 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.018 -10.863 0.750 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.358 -12.275 1.756 1.00 0.00 H new ATOM 139 N ALA A 12 5.331 -4.015 2.341 1.00 0.00 N ATOM 140 CA ALA A 12 6.079 -3.173 1.415 1.00 0.00 C ATOM 141 C ALA A 12 7.425 -3.801 1.069 1.00 0.00 C ATOM 142 O ALA A 12 8.349 -3.798 1.881 1.00 0.00 O ATOM 143 CB ALA A 12 6.278 -1.786 2.006 1.00 0.00 C ATOM 0 H ALA A 12 5.367 -3.708 3.313 1.00 0.00 H new ATOM 0 HA ALA A 12 5.501 -3.084 0.495 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.838 -1.168 1.304 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.307 -1.329 2.197 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.832 -1.865 2.941 1.00 0.00 H new ATOM 149 N MET A 13 7.528 -4.338 -0.143 1.00 0.00 N ATOM 150 CA MET A 13 8.762 -4.969 -0.596 1.00 0.00 C ATOM 151 C MET A 13 9.898 -3.953 -0.666 1.00 0.00 C ATOM 152 O MET A 13 11.072 -4.322 -0.688 1.00 0.00 O ATOM 153 CB MET A 13 8.555 -5.616 -1.967 1.00 0.00 C ATOM 154 CG MET A 13 7.325 -6.506 -2.040 1.00 0.00 C ATOM 155 SD MET A 13 7.455 -7.766 -3.323 1.00 0.00 S ATOM 156 CE MET A 13 6.652 -6.938 -4.693 1.00 0.00 C ATOM 0 H MET A 13 6.772 -4.349 -0.828 1.00 0.00 H new ATOM 0 HA MET A 13 9.033 -5.741 0.125 1.00 0.00 H new ATOM 0 HB2 MET A 13 8.472 -4.833 -2.720 1.00 0.00 H new ATOM 0 HB3 MET A 13 9.436 -6.207 -2.218 1.00 0.00 H new ATOM 0 HG2 MET A 13 7.174 -6.990 -1.075 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.446 -5.890 -2.229 1.00 0.00 H new ATOM 0 HE1 MET A 13 5.696 -7.419 -4.899 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.484 -5.892 -4.438 1.00 0.00 H new ATOM 0 HE3 MET A 13 7.286 -6.999 -5.577 1.00 0.00 H new ATOM 166 N TYR A 14 9.540 -2.674 -0.702 1.00 0.00 N ATOM 167 CA TYR A 14 10.530 -1.606 -0.773 1.00 0.00 C ATOM 168 C TYR A 14 9.965 -0.303 -0.215 1.00 0.00 C ATOM 169 O TYR A 14 8.767 -0.040 -0.315 1.00 0.00 O ATOM 170 CB TYR A 14 10.986 -1.399 -2.218 1.00 0.00 C ATOM 171 CG TYR A 14 10.943 -2.659 -3.052 1.00 0.00 C ATOM 172 CD1 TYR A 14 11.974 -3.589 -2.995 1.00 0.00 C ATOM 173 CD2 TYR A 14 9.872 -2.920 -3.899 1.00 0.00 C ATOM 174 CE1 TYR A 14 11.939 -4.742 -3.756 1.00 0.00 C ATOM 175 CE2 TYR A 14 9.829 -4.070 -4.662 1.00 0.00 C ATOM 176 CZ TYR A 14 10.865 -4.978 -4.588 1.00 0.00 C ATOM 177 OH TYR A 14 10.826 -6.124 -5.348 1.00 0.00 O ATOM 0 H TYR A 14 8.572 -2.352 -0.683 1.00 0.00 H new ATOM 0 HA TYR A 14 11.388 -1.899 -0.167 1.00 0.00 H new ATOM 0 HB2 TYR A 14 10.355 -0.643 -2.685 1.00 0.00 H new ATOM 0 HB3 TYR A 14 12.004 -1.009 -2.217 1.00 0.00 H new ATOM 0 HD1 TYR A 14 12.817 -3.408 -2.345 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.060 -2.211 -3.961 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.749 -5.455 -3.699 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.988 -4.258 -5.314 1.00 0.00 H new ATOM 0 HH TYR A 14 10.002 -6.137 -5.878 1.00 0.00 H new ATOM 187 N GLN A 15 10.838 0.509 0.372 1.00 0.00 N ATOM 188 CA GLN A 15 10.428 1.785 0.947 1.00 0.00 C ATOM 189 C GLN A 15 9.943 2.740 -0.139 1.00 0.00 C ATOM 190 O GLN A 15 10.509 2.793 -1.231 1.00 0.00 O ATOM 191 CB GLN A 15 11.587 2.418 1.719 1.00 0.00 C ATOM 192 CG GLN A 15 11.221 3.725 2.402 1.00 0.00 C ATOM 193 CD GLN A 15 12.429 4.600 2.674 1.00 0.00 C ATOM 194 OE1 GLN A 15 12.798 5.442 1.855 1.00 0.00 O ATOM 195 NE2 GLN A 15 13.053 4.404 3.830 1.00 0.00 N ATOM 0 H GLN A 15 11.834 0.306 0.462 1.00 0.00 H new ATOM 0 HA GLN A 15 9.604 1.596 1.635 1.00 0.00 H new ATOM 0 HB2 GLN A 15 11.941 1.712 2.470 1.00 0.00 H new ATOM 0 HB3 GLN A 15 12.415 2.596 1.033 1.00 0.00 H new ATOM 0 HG2 GLN A 15 10.515 4.272 1.777 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.714 3.509 3.343 1.00 0.00 H new ATOM 0 HE21 GLN A 15 12.713 3.695 4.479 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.873 4.963 4.068 1.00 0.00 H new ATOM 204 N TYR A 16 8.892 3.493 0.168 1.00 0.00 N ATOM 205 CA TYR A 16 8.330 4.444 -0.783 1.00 0.00 C ATOM 206 C TYR A 16 8.520 5.877 -0.297 1.00 0.00 C ATOM 207 O TYR A 16 8.556 6.137 0.906 1.00 0.00 O ATOM 208 CB TYR A 16 6.842 4.160 -1.001 1.00 0.00 C ATOM 209 CG TYR A 16 6.192 5.079 -2.010 1.00 0.00 C ATOM 210 CD1 TYR A 16 6.424 4.925 -3.371 1.00 0.00 C ATOM 211 CD2 TYR A 16 5.344 6.102 -1.602 1.00 0.00 C ATOM 212 CE1 TYR A 16 5.833 5.763 -4.296 1.00 0.00 C ATOM 213 CE2 TYR A 16 4.747 6.944 -2.521 1.00 0.00 C ATOM 214 CZ TYR A 16 4.995 6.771 -3.866 1.00 0.00 C ATOM 215 OH TYR A 16 4.403 7.607 -4.785 1.00 0.00 O ATOM 0 H TYR A 16 8.413 3.463 1.068 1.00 0.00 H new ATOM 0 HA TYR A 16 8.858 4.328 -1.730 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.722 3.128 -1.332 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.320 4.252 -0.049 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.078 4.136 -3.712 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.148 6.241 -0.549 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.026 5.630 -5.350 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.090 7.733 -2.187 1.00 0.00 H new ATOM 0 HH TYR A 16 4.389 8.522 -4.434 1.00 0.00 H new ATOM 225 N ARG A 17 8.640 6.804 -1.242 1.00 0.00 N ATOM 226 CA ARG A 17 8.827 8.212 -0.911 1.00 0.00 C ATOM 227 C ARG A 17 7.719 9.065 -1.521 1.00 0.00 C ATOM 228 O ARG A 17 7.839 9.581 -2.633 1.00 0.00 O ATOM 229 CB ARG A 17 10.190 8.698 -1.407 1.00 0.00 C ATOM 230 CG ARG A 17 11.363 8.103 -0.644 1.00 0.00 C ATOM 231 CD ARG A 17 12.642 8.887 -0.889 1.00 0.00 C ATOM 232 NE ARG A 17 13.185 8.647 -2.224 1.00 0.00 N ATOM 233 CZ ARG A 17 14.230 9.299 -2.721 1.00 0.00 C ATOM 234 NH1 ARG A 17 14.841 10.227 -1.998 1.00 0.00 N ATOM 235 NH2 ARG A 17 14.665 9.024 -3.944 1.00 0.00 N ATOM 0 H ARG A 17 8.611 6.606 -2.242 1.00 0.00 H new ATOM 0 HA ARG A 17 8.785 8.313 0.174 1.00 0.00 H new ATOM 0 HB2 ARG A 17 10.292 8.451 -2.464 1.00 0.00 H new ATOM 0 HB3 ARG A 17 10.230 9.784 -1.328 1.00 0.00 H new ATOM 0 HG2 ARG A 17 11.138 8.095 0.423 1.00 0.00 H new ATOM 0 HG3 ARG A 17 11.507 7.066 -0.947 1.00 0.00 H new ATOM 0 HD2 ARG A 17 12.444 9.952 -0.764 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.385 8.611 -0.141 1.00 0.00 H new ATOM 0 HE ARG A 17 12.737 7.940 -2.806 1.00 0.00 H new ATOM 0 HH11 ARG A 17 14.509 10.442 -1.058 1.00 0.00 H new ATOM 0 HH12 ARG A 17 15.643 10.726 -2.382 1.00 0.00 H new ATOM 0 HH21 ARG A 17 14.197 8.311 -4.504 1.00 0.00 H new ATOM 0 HH22 ARG A 17 15.468 9.525 -4.325 1.00 0.00 H new ATOM 249 N PRO A 18 6.613 9.218 -0.778 1.00 0.00 N ATOM 250 CA PRO A 18 5.462 10.009 -1.225 1.00 0.00 C ATOM 251 C PRO A 18 5.763 11.503 -1.260 1.00 0.00 C ATOM 252 O PRO A 18 6.151 12.090 -0.251 1.00 0.00 O ATOM 253 CB PRO A 18 4.392 9.703 -0.173 1.00 0.00 C ATOM 254 CG PRO A 18 5.158 9.322 1.047 1.00 0.00 C ATOM 255 CD PRO A 18 6.401 8.632 0.556 1.00 0.00 C ATOM 0 HA PRO A 18 5.164 9.756 -2.243 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.759 10.571 0.012 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.737 8.894 -0.498 1.00 0.00 H new ATOM 0 HG2 PRO A 18 5.408 10.201 1.641 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.571 8.662 1.686 1.00 0.00 H new ATOM 0 HD2 PRO A 18 7.250 8.816 1.215 1.00 0.00 H new ATOM 0 HD3 PRO A 18 6.267 7.552 0.503 1.00 0.00 H new ATOM 263 N GLN A 19 5.581 12.111 -2.428 1.00 0.00 N ATOM 264 CA GLN A 19 5.834 13.537 -2.593 1.00 0.00 C ATOM 265 C GLN A 19 4.841 14.364 -1.783 1.00 0.00 C ATOM 266 O GLN A 19 5.176 15.436 -1.280 1.00 0.00 O ATOM 267 CB GLN A 19 5.752 13.924 -4.071 1.00 0.00 C ATOM 268 CG GLN A 19 6.776 13.215 -4.943 1.00 0.00 C ATOM 269 CD GLN A 19 8.191 13.697 -4.690 1.00 0.00 C ATOM 270 OE1 GLN A 19 8.909 13.141 -3.858 1.00 0.00 O ATOM 271 NE2 GLN A 19 8.601 14.736 -5.408 1.00 0.00 N ATOM 0 H GLN A 19 5.260 11.639 -3.273 1.00 0.00 H new ATOM 0 HA GLN A 19 6.838 13.746 -2.225 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.752 13.698 -4.442 1.00 0.00 H new ATOM 0 HB3 GLN A 19 5.891 15.001 -4.164 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.723 12.142 -4.759 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.525 13.371 -5.992 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.973 15.167 -6.087 1.00 0.00 H new ATOM 0 HE22 GLN A 19 9.544 15.104 -5.281 1.00 0.00 H new ATOM 280 N ASN A 20 3.618 13.858 -1.663 1.00 0.00 N ATOM 281 CA ASN A 20 2.575 14.551 -0.914 1.00 0.00 C ATOM 282 C ASN A 20 1.895 13.607 0.072 1.00 0.00 C ATOM 283 O ASN A 20 2.009 12.387 -0.043 1.00 0.00 O ATOM 284 CB ASN A 20 1.537 15.140 -1.872 1.00 0.00 C ATOM 285 CG ASN A 20 0.968 14.101 -2.818 1.00 0.00 C ATOM 286 OD1 ASN A 20 0.966 12.907 -2.518 1.00 0.00 O ATOM 287 ND2 ASN A 20 0.481 14.552 -3.968 1.00 0.00 N ATOM 0 H ASN A 20 3.325 12.972 -2.074 1.00 0.00 H new ATOM 0 HA ASN A 20 3.042 15.360 -0.352 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.726 15.585 -1.296 1.00 0.00 H new ATOM 0 HB3 ASN A 20 1.995 15.942 -2.451 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.084 13.900 -4.645 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.503 15.551 -4.175 1.00 0.00 H new ATOM 294 N GLU A 21 1.188 14.180 1.041 1.00 0.00 N ATOM 295 CA GLU A 21 0.490 13.389 2.047 1.00 0.00 C ATOM 296 C GLU A 21 -0.523 12.451 1.396 1.00 0.00 C ATOM 297 O GLU A 21 -0.778 11.354 1.893 1.00 0.00 O ATOM 298 CB GLU A 21 -0.217 14.305 3.048 1.00 0.00 C ATOM 299 CG GLU A 21 -1.279 15.191 2.418 1.00 0.00 C ATOM 300 CD GLU A 21 -1.475 16.493 3.170 1.00 0.00 C ATOM 301 OE1 GLU A 21 -1.183 16.525 4.384 1.00 0.00 O ATOM 302 OE2 GLU A 21 -1.920 17.478 2.546 1.00 0.00 O ATOM 0 H GLU A 21 1.084 15.189 1.150 1.00 0.00 H new ATOM 0 HA GLU A 21 1.229 12.787 2.575 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.679 13.694 3.823 1.00 0.00 H new ATOM 0 HB3 GLU A 21 0.525 14.935 3.538 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.999 15.410 1.387 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.225 14.650 2.384 1.00 0.00 H new ATOM 309 N ASP A 22 -1.097 12.892 0.282 1.00 0.00 N ATOM 310 CA ASP A 22 -2.082 12.093 -0.438 1.00 0.00 C ATOM 311 C ASP A 22 -1.635 10.638 -0.535 1.00 0.00 C ATOM 312 O ASP A 22 -2.401 9.723 -0.234 1.00 0.00 O ATOM 313 CB ASP A 22 -2.307 12.664 -1.839 1.00 0.00 C ATOM 314 CG ASP A 22 -3.335 13.779 -1.851 1.00 0.00 C ATOM 315 OD1 ASP A 22 -2.977 14.920 -1.491 1.00 0.00 O ATOM 316 OD2 ASP A 22 -4.496 13.510 -2.222 1.00 0.00 O ATOM 0 H ASP A 22 -0.897 13.798 -0.142 1.00 0.00 H new ATOM 0 HA ASP A 22 -3.020 12.130 0.117 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.362 13.040 -2.231 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.633 11.866 -2.506 1.00 0.00 H new ATOM 321 N GLU A 23 -0.391 10.432 -0.957 1.00 0.00 N ATOM 322 CA GLU A 23 0.156 9.088 -1.095 1.00 0.00 C ATOM 323 C GLU A 23 0.665 8.568 0.246 1.00 0.00 C ATOM 324 O GLU A 23 1.252 9.313 1.032 1.00 0.00 O ATOM 325 CB GLU A 23 1.290 9.077 -2.123 1.00 0.00 C ATOM 326 CG GLU A 23 0.934 9.767 -3.429 1.00 0.00 C ATOM 327 CD GLU A 23 2.043 9.674 -4.459 1.00 0.00 C ATOM 328 OE1 GLU A 23 3.130 10.236 -4.212 1.00 0.00 O ATOM 329 OE2 GLU A 23 1.823 9.039 -5.512 1.00 0.00 O ATOM 0 H GLU A 23 0.256 11.179 -1.209 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.643 8.432 -1.440 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.165 9.563 -1.692 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.570 8.044 -2.332 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.027 9.320 -3.836 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.713 10.816 -3.233 1.00 0.00 H new ATOM 336 N LEU A 24 0.437 7.284 0.501 1.00 0.00 N ATOM 337 CA LEU A 24 0.872 6.663 1.747 1.00 0.00 C ATOM 338 C LEU A 24 2.323 6.202 1.649 1.00 0.00 C ATOM 339 O LEU A 24 2.700 5.506 0.707 1.00 0.00 O ATOM 340 CB LEU A 24 -0.030 5.475 2.090 1.00 0.00 C ATOM 341 CG LEU A 24 -0.023 5.027 3.552 1.00 0.00 C ATOM 342 CD1 LEU A 24 -0.543 6.137 4.452 1.00 0.00 C ATOM 343 CD2 LEU A 24 -0.853 3.763 3.726 1.00 0.00 C ATOM 0 H LEU A 24 -0.046 6.653 -0.138 1.00 0.00 H new ATOM 0 HA LEU A 24 0.800 7.408 2.540 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.053 5.730 1.814 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.266 4.629 1.470 1.00 0.00 H new ATOM 0 HG LEU A 24 1.005 4.805 3.840 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.531 5.801 5.489 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.092 7.017 4.349 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.563 6.390 4.165 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.837 3.458 4.772 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.881 3.958 3.420 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.436 2.966 3.110 1.00 0.00 H new ATOM 355 N GLU A 25 3.131 6.594 2.629 1.00 0.00 N ATOM 356 CA GLU A 25 4.540 6.220 2.652 1.00 0.00 C ATOM 357 C GLU A 25 4.706 4.751 3.029 1.00 0.00 C ATOM 358 O GLU A 25 3.816 4.148 3.631 1.00 0.00 O ATOM 359 CB GLU A 25 5.308 7.101 3.639 1.00 0.00 C ATOM 360 CG GLU A 25 6.811 7.099 3.414 1.00 0.00 C ATOM 361 CD GLU A 25 7.501 8.279 4.072 1.00 0.00 C ATOM 362 OE1 GLU A 25 6.918 8.860 5.011 1.00 0.00 O ATOM 363 OE2 GLU A 25 8.624 8.620 3.647 1.00 0.00 O ATOM 0 H GLU A 25 2.834 7.170 3.417 1.00 0.00 H new ATOM 0 HA GLU A 25 4.946 6.369 1.651 1.00 0.00 H new ATOM 0 HB2 GLU A 25 4.939 8.124 3.563 1.00 0.00 H new ATOM 0 HB3 GLU A 25 5.100 6.762 4.654 1.00 0.00 H new ATOM 0 HG2 GLU A 25 7.232 6.173 3.805 1.00 0.00 H new ATOM 0 HG3 GLU A 25 7.014 7.115 2.343 1.00 0.00 H new ATOM 370 N LEU A 26 5.851 4.180 2.671 1.00 0.00 N ATOM 371 CA LEU A 26 6.136 2.781 2.971 1.00 0.00 C ATOM 372 C LEU A 26 7.610 2.586 3.311 1.00 0.00 C ATOM 373 O LEU A 26 8.438 3.457 3.048 1.00 0.00 O ATOM 374 CB LEU A 26 5.753 1.897 1.783 1.00 0.00 C ATOM 375 CG LEU A 26 4.344 2.095 1.225 1.00 0.00 C ATOM 376 CD1 LEU A 26 4.212 1.436 -0.140 1.00 0.00 C ATOM 377 CD2 LEU A 26 3.305 1.541 2.189 1.00 0.00 C ATOM 0 H LEU A 26 6.597 4.664 2.172 1.00 0.00 H new ATOM 0 HA LEU A 26 5.542 2.492 3.838 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.468 2.073 0.980 1.00 0.00 H new ATOM 0 HB3 LEU A 26 5.860 0.854 2.082 1.00 0.00 H new ATOM 0 HG LEU A 26 4.168 3.164 1.108 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.202 1.588 -0.521 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.930 1.880 -0.829 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.409 0.368 -0.049 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.308 1.691 1.775 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.479 0.476 2.339 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.383 2.059 3.145 1.00 0.00 H new ATOM 389 N ARG A 27 7.929 1.436 3.895 1.00 0.00 N ATOM 390 CA ARG A 27 9.304 1.126 4.270 1.00 0.00 C ATOM 391 C ARG A 27 9.589 -0.364 4.106 1.00 0.00 C ATOM 392 O ARG A 27 8.811 -1.207 4.551 1.00 0.00 O ATOM 393 CB ARG A 27 9.568 1.550 5.716 1.00 0.00 C ATOM 394 CG ARG A 27 10.981 1.251 6.190 1.00 0.00 C ATOM 395 CD ARG A 27 11.112 1.419 7.695 1.00 0.00 C ATOM 396 NE ARG A 27 12.433 1.025 8.178 1.00 0.00 N ATOM 397 CZ ARG A 27 12.806 -0.238 8.348 1.00 0.00 C ATOM 398 NH1 ARG A 27 11.964 -1.225 8.075 1.00 0.00 N ATOM 399 NH2 ARG A 27 14.026 -0.517 8.791 1.00 0.00 N ATOM 0 H ARG A 27 7.255 0.704 4.119 1.00 0.00 H new ATOM 0 HA ARG A 27 9.969 1.681 3.608 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.380 2.619 5.812 1.00 0.00 H new ATOM 0 HB3 ARG A 27 8.859 1.042 6.370 1.00 0.00 H new ATOM 0 HG2 ARG A 27 11.251 0.232 5.912 1.00 0.00 H new ATOM 0 HG3 ARG A 27 11.683 1.916 5.686 1.00 0.00 H new ATOM 0 HD2 ARG A 27 10.924 2.459 7.961 1.00 0.00 H new ATOM 0 HD3 ARG A 27 10.350 0.820 8.194 1.00 0.00 H new ATOM 0 HE ARG A 27 13.106 1.760 8.397 1.00 0.00 H new ATOM 0 HH11 ARG A 27 11.026 -1.015 7.733 1.00 0.00 H new ATOM 0 HH12 ARG A 27 12.254 -2.194 8.207 1.00 0.00 H new ATOM 0 HH21 ARG A 27 14.678 0.239 9.001 1.00 0.00 H new ATOM 0 HH22 ARG A 27 14.312 -1.487 8.921 1.00 0.00 H new ATOM 413 N GLU A 28 10.710 -0.680 3.464 1.00 0.00 N ATOM 414 CA GLU A 28 11.096 -2.068 3.240 1.00 0.00 C ATOM 415 C GLU A 28 10.985 -2.878 4.528 1.00 0.00 C ATOM 416 O GLU A 28 11.709 -2.633 5.493 1.00 0.00 O ATOM 417 CB GLU A 28 12.526 -2.142 2.700 1.00 0.00 C ATOM 418 CG GLU A 28 12.996 -3.558 2.415 1.00 0.00 C ATOM 419 CD GLU A 28 14.508 -3.673 2.369 1.00 0.00 C ATOM 420 OE1 GLU A 28 15.085 -3.463 1.282 1.00 0.00 O ATOM 421 OE2 GLU A 28 15.113 -3.972 3.420 1.00 0.00 O ATOM 0 H GLU A 28 11.366 0.006 3.090 1.00 0.00 H new ATOM 0 HA GLU A 28 10.414 -2.494 2.503 1.00 0.00 H new ATOM 0 HB2 GLU A 28 12.590 -1.555 1.783 1.00 0.00 H new ATOM 0 HB3 GLU A 28 13.202 -1.682 3.421 1.00 0.00 H new ATOM 0 HG2 GLU A 28 12.608 -4.227 3.183 1.00 0.00 H new ATOM 0 HG3 GLU A 28 12.581 -3.890 1.463 1.00 0.00 H new ATOM 428 N GLY A 29 10.072 -3.845 4.536 1.00 0.00 N ATOM 429 CA GLY A 29 9.882 -4.676 5.710 1.00 0.00 C ATOM 430 C GLY A 29 8.786 -4.155 6.619 1.00 0.00 C ATOM 431 O GLY A 29 8.840 -4.336 7.835 1.00 0.00 O ATOM 0 H GLY A 29 9.461 -4.067 3.750 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.638 -5.691 5.397 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.817 -4.730 6.268 1.00 0.00 H new ATOM 435 N ASP A 30 7.790 -3.504 6.028 1.00 0.00 N ATOM 436 CA ASP A 30 6.677 -2.953 6.792 1.00 0.00 C ATOM 437 C ASP A 30 5.346 -3.501 6.285 1.00 0.00 C ATOM 438 O ASP A 30 5.170 -3.720 5.086 1.00 0.00 O ATOM 439 CB ASP A 30 6.679 -1.426 6.708 1.00 0.00 C ATOM 440 CG ASP A 30 7.712 -0.798 7.623 1.00 0.00 C ATOM 441 OD1 ASP A 30 8.920 -0.990 7.375 1.00 0.00 O ATOM 442 OD2 ASP A 30 7.311 -0.113 8.587 1.00 0.00 O ATOM 0 H ASP A 30 7.731 -3.345 5.022 1.00 0.00 H new ATOM 0 HA ASP A 30 6.800 -3.252 7.833 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.875 -1.122 5.680 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.690 -1.049 6.969 1.00 0.00 H new ATOM 447 N ARG A 31 4.413 -3.721 7.206 1.00 0.00 N ATOM 448 CA ARG A 31 3.100 -4.245 6.852 1.00 0.00 C ATOM 449 C ARG A 31 2.173 -3.124 6.390 1.00 0.00 C ATOM 450 O ARG A 31 2.363 -1.961 6.745 1.00 0.00 O ATOM 451 CB ARG A 31 2.480 -4.973 8.046 1.00 0.00 C ATOM 452 CG ARG A 31 3.144 -6.304 8.359 1.00 0.00 C ATOM 453 CD ARG A 31 2.634 -7.409 7.448 1.00 0.00 C ATOM 454 NE ARG A 31 3.100 -8.727 7.872 1.00 0.00 N ATOM 455 CZ ARG A 31 4.297 -9.217 7.567 1.00 0.00 C ATOM 456 NH1 ARG A 31 5.144 -8.501 6.840 1.00 0.00 N ATOM 457 NH2 ARG A 31 4.648 -10.424 7.990 1.00 0.00 N ATOM 0 H ARG A 31 4.542 -3.544 8.202 1.00 0.00 H new ATOM 0 HA ARG A 31 3.227 -4.950 6.030 1.00 0.00 H new ATOM 0 HB2 ARG A 31 2.541 -4.330 8.924 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.422 -5.142 7.848 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.224 -6.208 8.247 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.954 -6.571 9.398 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.544 -7.396 7.438 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.965 -7.219 6.427 1.00 0.00 H new ATOM 0 HE ARG A 31 2.472 -9.303 8.433 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.877 -7.572 6.514 1.00 0.00 H new ATOM 0 HH12 ARG A 31 6.062 -8.879 6.607 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.999 -10.977 8.550 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.567 -10.799 7.755 1.00 0.00 H new ATOM 471 N VAL A 32 1.171 -3.482 5.594 1.00 0.00 N ATOM 472 CA VAL A 32 0.214 -2.508 5.083 1.00 0.00 C ATOM 473 C VAL A 32 -1.194 -3.090 5.040 1.00 0.00 C ATOM 474 O VAL A 32 -1.384 -4.257 4.698 1.00 0.00 O ATOM 475 CB VAL A 32 0.602 -2.028 3.672 1.00 0.00 C ATOM 476 CG1 VAL A 32 -0.176 -0.774 3.301 1.00 0.00 C ATOM 477 CG2 VAL A 32 2.101 -1.780 3.587 1.00 0.00 C ATOM 0 H VAL A 32 1.001 -4.440 5.289 1.00 0.00 H new ATOM 0 HA VAL A 32 0.232 -1.659 5.766 1.00 0.00 H new ATOM 0 HB VAL A 32 0.345 -2.810 2.958 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.112 -0.450 2.301 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -1.244 -0.990 3.319 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.047 0.017 4.017 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.357 -1.441 2.583 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.385 -1.016 4.311 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.636 -2.704 3.806 1.00 0.00 H new ATOM 487 N ASP A 33 -2.178 -2.269 5.390 1.00 0.00 N ATOM 488 CA ASP A 33 -3.571 -2.701 5.391 1.00 0.00 C ATOM 489 C ASP A 33 -4.309 -2.158 4.171 1.00 0.00 C ATOM 490 O ASP A 33 -4.683 -0.986 4.130 1.00 0.00 O ATOM 491 CB ASP A 33 -4.269 -2.241 6.672 1.00 0.00 C ATOM 492 CG ASP A 33 -4.116 -3.237 7.804 1.00 0.00 C ATOM 493 OD1 ASP A 33 -3.042 -3.249 8.443 1.00 0.00 O ATOM 494 OD2 ASP A 33 -5.069 -4.004 8.053 1.00 0.00 O ATOM 0 H ASP A 33 -2.037 -1.300 5.677 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.588 -3.790 5.349 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -3.859 -1.279 6.980 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.329 -2.086 6.469 1.00 0.00 H new ATOM 499 N VAL A 34 -4.514 -3.019 3.179 1.00 0.00 N ATOM 500 CA VAL A 34 -5.207 -2.626 1.958 1.00 0.00 C ATOM 501 C VAL A 34 -6.702 -2.908 2.059 1.00 0.00 C ATOM 502 O VAL A 34 -7.113 -4.004 2.439 1.00 0.00 O ATOM 503 CB VAL A 34 -4.640 -3.361 0.729 1.00 0.00 C ATOM 504 CG1 VAL A 34 -5.612 -3.280 -0.438 1.00 0.00 C ATOM 505 CG2 VAL A 34 -3.284 -2.788 0.345 1.00 0.00 C ATOM 0 H VAL A 34 -4.210 -3.993 3.197 1.00 0.00 H new ATOM 0 HA VAL A 34 -5.049 -1.554 1.836 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.506 -4.412 0.986 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -5.194 -3.805 -1.297 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.558 -3.742 -0.156 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.781 -2.235 -0.699 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.898 -3.319 -0.525 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.390 -1.730 0.107 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.591 -2.904 1.178 1.00 0.00 H new ATOM 515 N MET A 35 -7.511 -1.911 1.717 1.00 0.00 N ATOM 516 CA MET A 35 -8.962 -2.053 1.768 1.00 0.00 C ATOM 517 C MET A 35 -9.580 -1.819 0.393 1.00 0.00 C ATOM 518 O MET A 35 -10.551 -2.477 0.020 1.00 0.00 O ATOM 519 CB MET A 35 -9.556 -1.072 2.780 1.00 0.00 C ATOM 520 CG MET A 35 -8.968 0.327 2.688 1.00 0.00 C ATOM 521 SD MET A 35 -9.602 1.432 3.964 1.00 0.00 S ATOM 522 CE MET A 35 -8.494 1.054 5.320 1.00 0.00 C ATOM 0 H MET A 35 -7.187 -0.997 1.402 1.00 0.00 H new ATOM 0 HA MET A 35 -9.192 -3.071 2.081 1.00 0.00 H new ATOM 0 HB2 MET A 35 -10.634 -1.015 2.629 1.00 0.00 H new ATOM 0 HB3 MET A 35 -9.396 -1.459 3.786 1.00 0.00 H new ATOM 0 HG2 MET A 35 -7.883 0.267 2.771 1.00 0.00 H new ATOM 0 HG3 MET A 35 -9.190 0.746 1.707 1.00 0.00 H new ATOM 0 HE1 MET A 35 -8.414 1.920 5.977 1.00 0.00 H new ATOM 0 HE2 MET A 35 -8.884 0.206 5.883 1.00 0.00 H new ATOM 0 HE3 MET A 35 -7.508 0.806 4.926 1.00 0.00 H new ATOM 532 N GLN A 36 -9.010 -0.879 -0.355 1.00 0.00 N ATOM 533 CA GLN A 36 -9.507 -0.559 -1.688 1.00 0.00 C ATOM 534 C GLN A 36 -8.391 -0.655 -2.723 1.00 0.00 C ATOM 535 O GLN A 36 -7.220 -0.442 -2.407 1.00 0.00 O ATOM 536 CB GLN A 36 -10.115 0.844 -1.706 1.00 0.00 C ATOM 537 CG GLN A 36 -10.702 1.237 -3.052 1.00 0.00 C ATOM 538 CD GLN A 36 -9.696 1.935 -3.946 1.00 0.00 C ATOM 539 OE1 GLN A 36 -8.563 1.479 -4.099 1.00 0.00 O ATOM 540 NE2 GLN A 36 -10.107 3.048 -4.542 1.00 0.00 N ATOM 0 H GLN A 36 -8.205 -0.326 -0.061 1.00 0.00 H new ATOM 0 HA GLN A 36 -10.279 -1.285 -1.944 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -10.896 0.902 -0.948 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -9.348 1.567 -1.429 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -11.073 0.345 -3.557 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -11.558 1.893 -2.893 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -11.055 3.390 -4.386 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -9.474 3.561 -5.156 1.00 0.00 H new ATOM 549 N GLN A 37 -8.761 -0.978 -3.958 1.00 0.00 N ATOM 550 CA GLN A 37 -7.790 -1.103 -5.038 1.00 0.00 C ATOM 551 C GLN A 37 -8.217 -0.284 -6.251 1.00 0.00 C ATOM 552 O GLN A 37 -9.407 -0.059 -6.473 1.00 0.00 O ATOM 553 CB GLN A 37 -7.621 -2.572 -5.433 1.00 0.00 C ATOM 554 CG GLN A 37 -7.691 -3.530 -4.255 1.00 0.00 C ATOM 555 CD GLN A 37 -7.050 -4.871 -4.555 1.00 0.00 C ATOM 556 OE1 GLN A 37 -6.750 -5.184 -5.707 1.00 0.00 O ATOM 557 NE2 GLN A 37 -6.835 -5.670 -3.516 1.00 0.00 N ATOM 0 H GLN A 37 -9.726 -1.158 -4.235 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.835 -0.718 -4.681 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -8.395 -2.837 -6.153 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -6.662 -2.697 -5.936 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -7.196 -3.079 -3.395 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -8.734 -3.684 -3.978 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -7.100 -5.369 -2.578 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.405 -6.584 -3.656 1.00 0.00 H new ATOM 566 N CYS A 38 -7.239 0.159 -7.033 1.00 0.00 N ATOM 567 CA CYS A 38 -7.513 0.955 -8.224 1.00 0.00 C ATOM 568 C CYS A 38 -7.384 0.107 -9.486 1.00 0.00 C ATOM 569 O CYS A 38 -6.797 -0.974 -9.462 1.00 0.00 O ATOM 570 CB CYS A 38 -6.559 2.148 -8.297 1.00 0.00 C ATOM 571 SG CYS A 38 -6.886 3.272 -9.675 1.00 0.00 S ATOM 0 H CYS A 38 -6.249 -0.020 -6.864 1.00 0.00 H new ATOM 0 HA CYS A 38 -8.537 1.322 -8.158 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.622 2.707 -7.363 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.537 1.778 -8.379 1.00 0.00 H new ATOM 0 HG CYS A 38 -6.029 4.249 -9.650 1.00 0.00 H new ATOM 577 N ASP A 39 -7.939 0.605 -10.586 1.00 0.00 N ATOM 578 CA ASP A 39 -7.887 -0.106 -11.858 1.00 0.00 C ATOM 579 C ASP A 39 -6.550 0.126 -12.556 1.00 0.00 C ATOM 580 O ASP A 39 -6.033 -0.759 -13.238 1.00 0.00 O ATOM 581 CB ASP A 39 -9.034 0.341 -12.764 1.00 0.00 C ATOM 582 CG ASP A 39 -9.406 -0.711 -13.790 1.00 0.00 C ATOM 583 OD1 ASP A 39 -9.577 -1.885 -13.400 1.00 0.00 O ATOM 584 OD2 ASP A 39 -9.526 -0.361 -14.983 1.00 0.00 O ATOM 0 H ASP A 39 -8.430 1.498 -10.622 1.00 0.00 H new ATOM 0 HA ASP A 39 -7.990 -1.172 -11.655 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -9.906 0.573 -12.153 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.751 1.260 -13.277 1.00 0.00 H new ATOM 589 N ASP A 40 -5.998 1.321 -12.382 1.00 0.00 N ATOM 590 CA ASP A 40 -4.721 1.670 -12.995 1.00 0.00 C ATOM 591 C ASP A 40 -3.624 0.708 -12.551 1.00 0.00 C ATOM 592 O ASP A 40 -2.712 0.395 -13.315 1.00 0.00 O ATOM 593 CB ASP A 40 -4.334 3.105 -12.636 1.00 0.00 C ATOM 594 CG ASP A 40 -5.118 4.132 -13.430 1.00 0.00 C ATOM 595 OD1 ASP A 40 -5.290 3.933 -14.651 1.00 0.00 O ATOM 596 OD2 ASP A 40 -5.560 5.134 -12.831 1.00 0.00 O ATOM 0 H ASP A 40 -6.414 2.065 -11.822 1.00 0.00 H new ATOM 0 HA ASP A 40 -4.832 1.592 -14.077 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.502 3.268 -11.571 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -3.268 3.247 -12.816 1.00 0.00 H new ATOM 601 N GLY A 41 -3.719 0.242 -11.309 1.00 0.00 N ATOM 602 CA GLY A 41 -2.728 -0.679 -10.784 1.00 0.00 C ATOM 603 C GLY A 41 -2.210 -0.259 -9.423 1.00 0.00 C ATOM 604 O GLY A 41 -1.239 -0.824 -8.920 1.00 0.00 O ATOM 0 H GLY A 41 -4.465 0.486 -10.657 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.165 -1.675 -10.712 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -1.894 -0.747 -11.482 1.00 0.00 H new ATOM 608 N TRP A 42 -2.857 0.736 -8.827 1.00 0.00 N ATOM 609 CA TRP A 42 -2.455 1.232 -7.516 1.00 0.00 C ATOM 610 C TRP A 42 -3.404 0.736 -6.431 1.00 0.00 C ATOM 611 O TRP A 42 -4.562 0.418 -6.703 1.00 0.00 O ATOM 612 CB TRP A 42 -2.417 2.761 -7.516 1.00 0.00 C ATOM 613 CG TRP A 42 -1.131 3.323 -8.044 1.00 0.00 C ATOM 614 CD1 TRP A 42 -0.508 2.987 -9.212 1.00 0.00 C ATOM 615 CD2 TRP A 42 -0.311 4.318 -7.421 1.00 0.00 C ATOM 616 NE1 TRP A 42 0.650 3.713 -9.353 1.00 0.00 N ATOM 617 CE2 TRP A 42 0.793 4.537 -8.268 1.00 0.00 C ATOM 618 CE3 TRP A 42 -0.403 5.046 -6.232 1.00 0.00 C ATOM 619 CZ2 TRP A 42 1.796 5.453 -7.960 1.00 0.00 C ATOM 620 CZ3 TRP A 42 0.594 5.954 -5.928 1.00 0.00 C ATOM 621 CH2 TRP A 42 1.681 6.152 -6.789 1.00 0.00 C ATOM 0 H TRP A 42 -3.662 1.215 -9.231 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.457 0.850 -7.302 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.244 3.138 -8.118 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -2.572 3.121 -6.499 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.872 2.258 -9.921 1.00 0.00 H new ATOM 0 HE1 TRP A 42 1.298 3.649 -10.138 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -1.238 4.902 -5.562 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 2.635 5.606 -8.622 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.534 6.521 -5.011 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.443 6.870 -6.524 1.00 0.00 H new ATOM 632 N PHE A 43 -2.907 0.671 -5.200 1.00 0.00 N ATOM 633 CA PHE A 43 -3.712 0.212 -4.074 1.00 0.00 C ATOM 634 C PHE A 43 -4.036 1.367 -3.131 1.00 0.00 C ATOM 635 O PHE A 43 -3.339 2.381 -3.110 1.00 0.00 O ATOM 636 CB PHE A 43 -2.977 -0.892 -3.311 1.00 0.00 C ATOM 637 CG PHE A 43 -2.878 -2.183 -4.073 1.00 0.00 C ATOM 638 CD1 PHE A 43 -3.978 -2.691 -4.746 1.00 0.00 C ATOM 639 CD2 PHE A 43 -1.686 -2.888 -4.116 1.00 0.00 C ATOM 640 CE1 PHE A 43 -3.891 -3.879 -5.448 1.00 0.00 C ATOM 641 CE2 PHE A 43 -1.593 -4.075 -4.817 1.00 0.00 C ATOM 642 CZ PHE A 43 -2.697 -4.572 -5.483 1.00 0.00 C ATOM 0 H PHE A 43 -1.951 0.930 -4.957 1.00 0.00 H new ATOM 0 HA PHE A 43 -4.647 -0.187 -4.467 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -1.973 -0.546 -3.065 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -3.491 -1.075 -2.367 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -4.914 -2.153 -4.722 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -0.820 -2.506 -3.596 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -4.755 -4.264 -5.968 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -0.658 -4.614 -4.844 1.00 0.00 H new ATOM 0 HZ PHE A 43 -2.626 -5.501 -6.030 1.00 0.00 H new ATOM 652 N VAL A 44 -5.101 1.206 -2.351 1.00 0.00 N ATOM 653 CA VAL A 44 -5.519 2.234 -1.406 1.00 0.00 C ATOM 654 C VAL A 44 -5.833 1.630 -0.041 1.00 0.00 C ATOM 655 O VAL A 44 -6.763 0.837 0.099 1.00 0.00 O ATOM 656 CB VAL A 44 -6.757 2.996 -1.915 1.00 0.00 C ATOM 657 CG1 VAL A 44 -7.171 4.068 -0.920 1.00 0.00 C ATOM 658 CG2 VAL A 44 -6.482 3.603 -3.283 1.00 0.00 C ATOM 0 H VAL A 44 -5.690 0.373 -2.355 1.00 0.00 H new ATOM 0 HA VAL A 44 -4.687 2.932 -1.309 1.00 0.00 H new ATOM 0 HB VAL A 44 -7.582 2.290 -2.015 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -8.047 4.596 -1.297 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -7.411 3.604 0.036 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -6.352 4.775 -0.785 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -7.367 4.138 -3.628 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -5.644 4.296 -3.212 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -6.238 2.810 -3.990 1.00 0.00 H new ATOM 668 N GLY A 45 -5.051 2.012 0.964 1.00 0.00 N ATOM 669 CA GLY A 45 -5.263 1.499 2.305 1.00 0.00 C ATOM 670 C GLY A 45 -4.577 2.341 3.362 1.00 0.00 C ATOM 671 O GLY A 45 -4.402 3.547 3.188 1.00 0.00 O ATOM 0 H GLY A 45 -4.275 2.667 0.874 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -6.333 1.462 2.512 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -4.892 0.476 2.362 1.00 0.00 H new ATOM 675 N VAL A 46 -4.190 1.705 4.463 1.00 0.00 N ATOM 676 CA VAL A 46 -3.520 2.404 5.554 1.00 0.00 C ATOM 677 C VAL A 46 -2.140 1.813 5.820 1.00 0.00 C ATOM 678 O VAL A 46 -1.883 0.649 5.516 1.00 0.00 O ATOM 679 CB VAL A 46 -4.350 2.347 6.850 1.00 0.00 C ATOM 680 CG1 VAL A 46 -3.607 3.026 7.991 1.00 0.00 C ATOM 681 CG2 VAL A 46 -5.715 2.984 6.637 1.00 0.00 C ATOM 0 H VAL A 46 -4.329 0.707 4.623 1.00 0.00 H new ATOM 0 HA VAL A 46 -3.413 3.444 5.246 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.501 1.301 7.119 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.209 2.976 8.898 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.656 2.520 8.158 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -3.423 4.069 7.735 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -6.288 2.935 7.563 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -5.588 4.026 6.343 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -6.248 2.448 5.852 1.00 0.00 H new ATOM 691 N SER A 47 -1.255 2.624 6.391 1.00 0.00 N ATOM 692 CA SER A 47 0.101 2.183 6.696 1.00 0.00 C ATOM 693 C SER A 47 0.174 1.581 8.097 1.00 0.00 C ATOM 694 O SER A 47 -0.788 1.643 8.862 1.00 0.00 O ATOM 695 CB SER A 47 1.079 3.353 6.580 1.00 0.00 C ATOM 696 OG SER A 47 2.353 3.006 7.095 1.00 0.00 O ATOM 0 H SER A 47 -1.453 3.590 6.652 1.00 0.00 H new ATOM 0 HA SER A 47 0.378 1.415 5.974 1.00 0.00 H new ATOM 0 HB2 SER A 47 1.174 3.649 5.535 1.00 0.00 H new ATOM 0 HB3 SER A 47 0.687 4.214 7.121 1.00 0.00 H new ATOM 0 HG SER A 47 2.960 3.770 7.008 1.00 0.00 H new ATOM 702 N ARG A 48 1.323 0.999 8.424 1.00 0.00 N ATOM 703 CA ARG A 48 1.523 0.385 9.731 1.00 0.00 C ATOM 704 C ARG A 48 2.620 1.107 10.509 1.00 0.00 C ATOM 705 O ARG A 48 3.064 0.637 11.557 1.00 0.00 O ATOM 706 CB ARG A 48 1.884 -1.093 9.574 1.00 0.00 C ATOM 707 CG ARG A 48 0.726 -1.955 9.097 1.00 0.00 C ATOM 708 CD ARG A 48 -0.370 -2.045 10.147 1.00 0.00 C ATOM 709 NE ARG A 48 0.141 -2.508 11.434 1.00 0.00 N ATOM 710 CZ ARG A 48 -0.622 -2.691 12.506 1.00 0.00 C ATOM 711 NH1 ARG A 48 -1.925 -2.451 12.445 1.00 0.00 N ATOM 712 NH2 ARG A 48 -0.083 -3.115 13.642 1.00 0.00 N ATOM 0 H ARG A 48 2.129 0.940 7.802 1.00 0.00 H new ATOM 0 HA ARG A 48 0.590 0.467 10.289 1.00 0.00 H new ATOM 0 HB2 ARG A 48 2.709 -1.184 8.867 1.00 0.00 H new ATOM 0 HB3 ARG A 48 2.240 -1.475 10.531 1.00 0.00 H new ATOM 0 HG2 ARG A 48 0.316 -1.539 8.176 1.00 0.00 H new ATOM 0 HG3 ARG A 48 1.089 -2.955 8.861 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -0.833 -1.066 10.272 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -1.149 -2.724 9.801 1.00 0.00 H new ATOM 0 HE ARG A 48 1.139 -2.702 11.514 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -2.343 -2.125 11.574 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -2.509 -2.592 13.269 1.00 0.00 H new ATOM 0 HH21 ARG A 48 0.919 -3.301 13.693 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -0.670 -3.255 14.464 1.00 0.00 H new ATOM 726 N ARG A 49 3.052 2.251 9.988 1.00 0.00 N ATOM 727 CA ARG A 49 4.098 3.037 10.632 1.00 0.00 C ATOM 728 C ARG A 49 3.609 4.451 10.933 1.00 0.00 C ATOM 729 O ARG A 49 3.879 5.000 12.001 1.00 0.00 O ATOM 730 CB ARG A 49 5.343 3.094 9.745 1.00 0.00 C ATOM 731 CG ARG A 49 6.609 3.474 10.495 1.00 0.00 C ATOM 732 CD ARG A 49 7.166 2.298 11.281 1.00 0.00 C ATOM 733 NE ARG A 49 8.510 2.563 11.785 1.00 0.00 N ATOM 734 CZ ARG A 49 8.755 3.219 12.914 1.00 0.00 C ATOM 735 NH1 ARG A 49 7.752 3.673 13.652 1.00 0.00 N ATOM 736 NH2 ARG A 49 10.006 3.422 13.307 1.00 0.00 N ATOM 0 H ARG A 49 2.694 2.654 9.122 1.00 0.00 H new ATOM 0 HA ARG A 49 4.354 2.552 11.574 1.00 0.00 H new ATOM 0 HB2 ARG A 49 5.488 2.122 9.274 1.00 0.00 H new ATOM 0 HB3 ARG A 49 5.175 3.814 8.944 1.00 0.00 H new ATOM 0 HG2 ARG A 49 7.359 3.828 9.788 1.00 0.00 H new ATOM 0 HG3 ARG A 49 6.397 4.299 11.175 1.00 0.00 H new ATOM 0 HD2 ARG A 49 6.503 2.074 12.117 1.00 0.00 H new ATOM 0 HD3 ARG A 49 7.186 1.413 10.644 1.00 0.00 H new ATOM 0 HE ARG A 49 9.304 2.226 11.241 1.00 0.00 H new ATOM 0 HH11 ARG A 49 6.789 3.519 13.354 1.00 0.00 H new ATOM 0 HH12 ARG A 49 7.943 4.176 14.518 1.00 0.00 H new ATOM 0 HH21 ARG A 49 10.781 3.074 12.742 1.00 0.00 H new ATOM 0 HH22 ARG A 49 10.193 3.926 14.174 1.00 0.00 H new ATOM 750 N THR A 50 2.887 5.036 9.982 1.00 0.00 N ATOM 751 CA THR A 50 2.361 6.386 10.143 1.00 0.00 C ATOM 752 C THR A 50 0.857 6.365 10.386 1.00 0.00 C ATOM 753 O THR A 50 0.278 7.355 10.832 1.00 0.00 O ATOM 754 CB THR A 50 2.658 7.255 8.906 1.00 0.00 C ATOM 755 OG1 THR A 50 2.209 6.590 7.721 1.00 0.00 O ATOM 756 CG2 THR A 50 4.146 7.550 8.797 1.00 0.00 C ATOM 0 H THR A 50 2.653 4.596 9.092 1.00 0.00 H new ATOM 0 HA THR A 50 2.860 6.818 11.010 1.00 0.00 H new ATOM 0 HB THR A 50 2.124 8.199 9.015 1.00 0.00 H new ATOM 0 HG1 THR A 50 2.400 7.150 6.940 1.00 0.00 H new ATOM 0 HG21 THR A 50 4.331 8.165 7.916 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.477 8.083 9.688 1.00 0.00 H new ATOM 0 HG23 THR A 50 4.697 6.614 8.708 1.00 0.00 H new ATOM 764 N GLN A 51 0.230 5.230 10.091 1.00 0.00 N ATOM 765 CA GLN A 51 -1.208 5.081 10.278 1.00 0.00 C ATOM 766 C GLN A 51 -1.975 6.091 9.430 1.00 0.00 C ATOM 767 O GLN A 51 -3.062 6.532 9.802 1.00 0.00 O ATOM 768 CB GLN A 51 -1.572 5.256 11.754 1.00 0.00 C ATOM 769 CG GLN A 51 -1.074 4.128 12.641 1.00 0.00 C ATOM 770 CD GLN A 51 0.349 4.346 13.118 1.00 0.00 C ATOM 771 OE1 GLN A 51 1.285 4.386 12.319 1.00 0.00 O ATOM 772 NE2 GLN A 51 0.519 4.487 14.428 1.00 0.00 N ATOM 0 H GLN A 51 0.696 4.401 9.722 1.00 0.00 H new ATOM 0 HA GLN A 51 -1.489 4.078 9.958 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -1.158 6.199 12.112 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -2.656 5.328 11.846 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -1.732 4.032 13.505 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -1.129 3.188 12.092 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -0.285 4.447 15.054 1.00 0.00 H new ATOM 0 HE22 GLN A 51 1.454 4.635 14.808 1.00 0.00 H new ATOM 781 N LYS A 52 -1.401 6.452 8.287 1.00 0.00 N ATOM 782 CA LYS A 52 -2.030 7.409 7.384 1.00 0.00 C ATOM 783 C LYS A 52 -2.878 6.693 6.337 1.00 0.00 C ATOM 784 O LYS A 52 -2.736 5.488 6.128 1.00 0.00 O ATOM 785 CB LYS A 52 -0.966 8.266 6.695 1.00 0.00 C ATOM 786 CG LYS A 52 -0.369 9.334 7.595 1.00 0.00 C ATOM 787 CD LYS A 52 0.255 10.459 6.787 1.00 0.00 C ATOM 788 CE LYS A 52 1.414 11.104 7.532 1.00 0.00 C ATOM 789 NZ LYS A 52 2.691 10.372 7.312 1.00 0.00 N ATOM 0 H LYS A 52 -0.501 6.096 7.964 1.00 0.00 H new ATOM 0 HA LYS A 52 -2.681 8.054 7.974 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.167 7.618 6.335 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.407 8.745 5.821 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.145 9.739 8.245 1.00 0.00 H new ATOM 0 HG3 LYS A 52 0.386 8.886 8.241 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.607 10.070 5.831 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.501 11.212 6.566 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.527 12.137 7.204 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.190 11.131 8.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 3.326 10.531 8.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.496 9.355 7.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 3.144 10.718 6.442 1.00 0.00 H new ATOM 803 N PHE A 53 -3.757 7.442 5.681 1.00 0.00 N ATOM 804 CA PHE A 53 -4.627 6.879 4.655 1.00 0.00 C ATOM 805 C PHE A 53 -4.421 7.586 3.319 1.00 0.00 C ATOM 806 O PHE A 53 -4.268 8.806 3.266 1.00 0.00 O ATOM 807 CB PHE A 53 -6.092 6.988 5.082 1.00 0.00 C ATOM 808 CG PHE A 53 -7.052 6.409 4.083 1.00 0.00 C ATOM 809 CD1 PHE A 53 -7.227 5.038 3.984 1.00 0.00 C ATOM 810 CD2 PHE A 53 -7.780 7.236 3.242 1.00 0.00 C ATOM 811 CE1 PHE A 53 -8.111 4.502 3.066 1.00 0.00 C ATOM 812 CE2 PHE A 53 -8.665 6.705 2.323 1.00 0.00 C ATOM 813 CZ PHE A 53 -8.830 5.337 2.234 1.00 0.00 C ATOM 0 H PHE A 53 -3.886 8.441 5.841 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.369 5.827 4.533 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -6.223 6.479 6.037 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -6.338 8.037 5.244 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -6.666 4.380 4.632 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.654 8.307 3.306 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -8.239 3.432 3.000 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -9.228 7.360 1.674 1.00 0.00 H new ATOM 0 HZ PHE A 53 -9.520 4.921 1.515 1.00 0.00 H new ATOM 823 N GLY A 54 -4.417 6.810 2.239 1.00 0.00 N ATOM 824 CA GLY A 54 -4.228 7.378 0.917 1.00 0.00 C ATOM 825 C GLY A 54 -4.097 6.317 -0.157 1.00 0.00 C ATOM 826 O GLY A 54 -4.676 5.235 -0.047 1.00 0.00 O ATOM 0 H GLY A 54 -4.541 5.798 2.256 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.071 8.028 0.680 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -3.334 8.002 0.918 1.00 0.00 H new ATOM 830 N THR A 55 -3.335 6.625 -1.201 1.00 0.00 N ATOM 831 CA THR A 55 -3.131 5.691 -2.302 1.00 0.00 C ATOM 832 C THR A 55 -1.647 5.498 -2.592 1.00 0.00 C ATOM 833 O THR A 55 -0.886 6.464 -2.655 1.00 0.00 O ATOM 834 CB THR A 55 -3.836 6.172 -3.584 1.00 0.00 C ATOM 835 OG1 THR A 55 -3.403 5.390 -4.703 1.00 0.00 O ATOM 836 CG2 THR A 55 -3.544 7.642 -3.843 1.00 0.00 C ATOM 0 H THR A 55 -2.848 7.515 -1.308 1.00 0.00 H new ATOM 0 HA THR A 55 -3.564 4.739 -1.994 1.00 0.00 H new ATOM 0 HB THR A 55 -4.911 6.050 -3.449 1.00 0.00 H new ATOM 0 HG1 THR A 55 -3.857 5.701 -5.514 1.00 0.00 H new ATOM 0 HG21 THR A 55 -4.052 7.959 -4.754 1.00 0.00 H new ATOM 0 HG22 THR A 55 -3.900 8.237 -3.002 1.00 0.00 H new ATOM 0 HG23 THR A 55 -2.470 7.785 -3.959 1.00 0.00 H new ATOM 844 N PHE A 56 -1.242 4.245 -2.769 1.00 0.00 N ATOM 845 CA PHE A 56 0.152 3.926 -3.053 1.00 0.00 C ATOM 846 C PHE A 56 0.256 2.879 -4.159 1.00 0.00 C ATOM 847 O PHE A 56 -0.671 2.108 -4.408 1.00 0.00 O ATOM 848 CB PHE A 56 0.849 3.419 -1.789 1.00 0.00 C ATOM 849 CG PHE A 56 0.019 2.455 -0.992 1.00 0.00 C ATOM 850 CD1 PHE A 56 -0.893 2.915 -0.056 1.00 0.00 C ATOM 851 CD2 PHE A 56 0.151 1.088 -1.178 1.00 0.00 C ATOM 852 CE1 PHE A 56 -1.660 2.030 0.679 1.00 0.00 C ATOM 853 CE2 PHE A 56 -0.613 0.199 -0.446 1.00 0.00 C ATOM 854 CZ PHE A 56 -1.518 0.670 0.485 1.00 0.00 C ATOM 0 H PHE A 56 -1.859 3.434 -2.721 1.00 0.00 H new ATOM 0 HA PHE A 56 0.645 4.837 -3.391 1.00 0.00 H new ATOM 0 HB2 PHE A 56 1.785 2.935 -2.069 1.00 0.00 H new ATOM 0 HB3 PHE A 56 1.107 4.271 -1.160 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -1.006 3.977 0.101 1.00 0.00 H new ATOM 0 HD2 PHE A 56 0.859 0.713 -1.903 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -2.369 2.402 1.404 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -0.502 -0.864 -0.602 1.00 0.00 H new ATOM 0 HZ PHE A 56 -2.113 -0.024 1.060 1.00 0.00 H new ATOM 864 N PRO A 57 1.412 2.850 -4.838 1.00 0.00 N ATOM 865 CA PRO A 57 1.666 1.903 -5.928 1.00 0.00 C ATOM 866 C PRO A 57 1.810 0.469 -5.429 1.00 0.00 C ATOM 867 O PRO A 57 2.699 0.164 -4.635 1.00 0.00 O ATOM 868 CB PRO A 57 2.985 2.396 -6.527 1.00 0.00 C ATOM 869 CG PRO A 57 3.660 3.118 -5.412 1.00 0.00 C ATOM 870 CD PRO A 57 2.561 3.738 -4.595 1.00 0.00 C ATOM 0 HA PRO A 57 0.843 1.874 -6.642 1.00 0.00 H new ATOM 0 HB2 PRO A 57 3.592 1.565 -6.886 1.00 0.00 H new ATOM 0 HB3 PRO A 57 2.812 3.055 -7.378 1.00 0.00 H new ATOM 0 HG2 PRO A 57 4.256 2.434 -4.808 1.00 0.00 H new ATOM 0 HG3 PRO A 57 4.339 3.880 -5.795 1.00 0.00 H new ATOM 0 HD2 PRO A 57 2.821 3.778 -3.537 1.00 0.00 H new ATOM 0 HD3 PRO A 57 2.353 4.760 -4.911 1.00 0.00 H new ATOM 878 N GLY A 58 0.929 -0.409 -5.900 1.00 0.00 N ATOM 879 CA GLY A 58 0.976 -1.800 -5.490 1.00 0.00 C ATOM 880 C GLY A 58 2.249 -2.493 -5.935 1.00 0.00 C ATOM 881 O GLY A 58 2.523 -3.621 -5.530 1.00 0.00 O ATOM 0 H GLY A 58 0.184 -0.181 -6.558 1.00 0.00 H new ATOM 0 HA2 GLY A 58 0.894 -1.859 -4.405 1.00 0.00 H new ATOM 0 HA3 GLY A 58 0.116 -2.327 -5.903 1.00 0.00 H new ATOM 885 N ASN A 59 3.028 -1.815 -6.772 1.00 0.00 N ATOM 886 CA ASN A 59 4.278 -2.374 -7.274 1.00 0.00 C ATOM 887 C ASN A 59 5.348 -2.379 -6.187 1.00 0.00 C ATOM 888 O ASN A 59 6.407 -2.985 -6.346 1.00 0.00 O ATOM 889 CB ASN A 59 4.768 -1.575 -8.484 1.00 0.00 C ATOM 890 CG ASN A 59 3.663 -1.310 -9.488 1.00 0.00 C ATOM 891 OD1 ASN A 59 3.358 -2.155 -10.329 1.00 0.00 O ATOM 892 ND2 ASN A 59 3.058 -0.131 -9.404 1.00 0.00 N ATOM 0 H ASN A 59 2.816 -0.879 -7.117 1.00 0.00 H new ATOM 0 HA ASN A 59 4.090 -3.404 -7.578 1.00 0.00 H new ATOM 0 HB2 ASN A 59 5.183 -0.626 -8.145 1.00 0.00 H new ATOM 0 HB3 ASN A 59 5.576 -2.120 -8.972 1.00 0.00 H new ATOM 0 HD21 ASN A 59 2.307 0.104 -10.053 1.00 0.00 H new ATOM 0 HD22 ASN A 59 3.344 0.539 -8.690 1.00 0.00 H new ATOM 899 N TYR A 60 5.063 -1.699 -5.082 1.00 0.00 N ATOM 900 CA TYR A 60 6.000 -1.623 -3.968 1.00 0.00 C ATOM 901 C TYR A 60 5.621 -2.611 -2.868 1.00 0.00 C ATOM 902 O TYR A 60 6.483 -3.129 -2.159 1.00 0.00 O ATOM 903 CB TYR A 60 6.039 -0.203 -3.402 1.00 0.00 C ATOM 904 CG TYR A 60 6.856 0.759 -4.235 1.00 0.00 C ATOM 905 CD1 TYR A 60 6.393 1.209 -5.466 1.00 0.00 C ATOM 906 CD2 TYR A 60 8.091 1.217 -3.793 1.00 0.00 C ATOM 907 CE1 TYR A 60 7.136 2.087 -6.231 1.00 0.00 C ATOM 908 CE2 TYR A 60 8.840 2.096 -4.550 1.00 0.00 C ATOM 909 CZ TYR A 60 8.359 2.528 -5.769 1.00 0.00 C ATOM 910 OH TYR A 60 9.102 3.402 -6.527 1.00 0.00 O ATOM 0 H TYR A 60 4.190 -1.192 -4.934 1.00 0.00 H new ATOM 0 HA TYR A 60 6.990 -1.885 -4.341 1.00 0.00 H new ATOM 0 HB2 TYR A 60 5.020 0.175 -3.321 1.00 0.00 H new ATOM 0 HB3 TYR A 60 6.449 -0.234 -2.392 1.00 0.00 H new ATOM 0 HD1 TYR A 60 5.436 0.866 -5.831 1.00 0.00 H new ATOM 0 HD2 TYR A 60 8.472 0.880 -2.840 1.00 0.00 H new ATOM 0 HE1 TYR A 60 6.762 2.426 -7.186 1.00 0.00 H new ATOM 0 HE2 TYR A 60 9.797 2.443 -4.190 1.00 0.00 H new ATOM 0 HH TYR A 60 9.936 3.614 -6.058 1.00 0.00 H new ATOM 920 N VAL A 61 4.324 -2.866 -2.733 1.00 0.00 N ATOM 921 CA VAL A 61 3.828 -3.792 -1.722 1.00 0.00 C ATOM 922 C VAL A 61 3.361 -5.098 -2.354 1.00 0.00 C ATOM 923 O VAL A 61 3.342 -5.235 -3.577 1.00 0.00 O ATOM 924 CB VAL A 61 2.665 -3.177 -0.920 1.00 0.00 C ATOM 925 CG1 VAL A 61 3.105 -1.887 -0.245 1.00 0.00 C ATOM 926 CG2 VAL A 61 1.466 -2.935 -1.823 1.00 0.00 C ATOM 0 H VAL A 61 3.597 -2.444 -3.311 1.00 0.00 H new ATOM 0 HA VAL A 61 4.658 -3.996 -1.046 1.00 0.00 H new ATOM 0 HB VAL A 61 2.369 -3.882 -0.143 1.00 0.00 H new ATOM 0 HG11 VAL A 61 2.270 -1.467 0.317 1.00 0.00 H new ATOM 0 HG12 VAL A 61 3.931 -2.095 0.435 1.00 0.00 H new ATOM 0 HG13 VAL A 61 3.429 -1.173 -1.002 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.654 -2.500 -1.240 1.00 0.00 H new ATOM 0 HG22 VAL A 61 1.746 -2.250 -2.623 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.138 -3.881 -2.254 1.00 0.00 H new ATOM 936 N ALA A 62 2.984 -6.055 -1.513 1.00 0.00 N ATOM 937 CA ALA A 62 2.513 -7.349 -1.989 1.00 0.00 C ATOM 938 C ALA A 62 1.591 -8.008 -0.969 1.00 0.00 C ATOM 939 O ALA A 62 1.715 -7.804 0.239 1.00 0.00 O ATOM 940 CB ALA A 62 3.694 -8.258 -2.300 1.00 0.00 C ATOM 0 H ALA A 62 2.996 -5.958 -0.498 1.00 0.00 H new ATOM 0 HA ALA A 62 1.942 -7.186 -2.903 1.00 0.00 H new ATOM 0 HB1 ALA A 62 3.328 -9.222 -2.655 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.313 -7.799 -3.071 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.287 -8.405 -1.398 1.00 0.00 H new ATOM 946 N PRO A 63 0.643 -8.818 -1.463 1.00 0.00 N ATOM 947 CA PRO A 63 -0.319 -9.523 -0.611 1.00 0.00 C ATOM 948 C PRO A 63 0.335 -10.629 0.210 1.00 0.00 C ATOM 949 O PRO A 63 0.748 -11.655 -0.330 1.00 0.00 O ATOM 950 CB PRO A 63 -1.312 -10.117 -1.613 1.00 0.00 C ATOM 951 CG PRO A 63 -0.538 -10.252 -2.879 1.00 0.00 C ATOM 952 CD PRO A 63 0.437 -9.108 -2.892 1.00 0.00 C ATOM 0 HA PRO A 63 -0.777 -8.859 0.122 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -1.687 -11.082 -1.274 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -2.177 -9.467 -1.745 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -0.017 -11.209 -2.918 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -1.198 -10.212 -3.746 1.00 0.00 H new ATOM 0 HD2 PRO A 63 1.370 -9.381 -3.385 1.00 0.00 H new ATOM 0 HD3 PRO A 63 0.036 -8.245 -3.423 1.00 0.00 H new ATOM 960 N VAL A 64 0.426 -10.413 1.518 1.00 0.00 N ATOM 961 CA VAL A 64 1.029 -11.393 2.414 1.00 0.00 C ATOM 962 C VAL A 64 -0.008 -12.392 2.913 1.00 0.00 C ATOM 963 O VAL A 64 0.336 -13.474 3.389 1.00 0.00 O ATOM 964 CB VAL A 64 1.694 -10.712 3.625 1.00 0.00 C ATOM 965 CG1 VAL A 64 0.802 -9.608 4.173 1.00 0.00 C ATOM 966 CG2 VAL A 64 2.013 -11.736 4.703 1.00 0.00 C ATOM 0 H VAL A 64 0.090 -9.568 1.981 1.00 0.00 H new ATOM 0 HA VAL A 64 1.791 -11.920 1.840 1.00 0.00 H new ATOM 0 HB VAL A 64 2.630 -10.260 3.297 1.00 0.00 H new ATOM 0 HG11 VAL A 64 1.288 -9.138 5.028 1.00 0.00 H new ATOM 0 HG12 VAL A 64 0.630 -8.861 3.398 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -0.152 -10.033 4.486 1.00 0.00 H new ATOM 0 HG21 VAL A 64 2.482 -11.237 5.551 1.00 0.00 H new ATOM 0 HG22 VAL A 64 1.092 -12.219 5.030 1.00 0.00 H new ATOM 0 HG23 VAL A 64 2.694 -12.487 4.302 1.00 0.00 H new ATOM 976 N SER A 65 -1.280 -12.023 2.801 1.00 0.00 N ATOM 977 CA SER A 65 -2.368 -12.886 3.244 1.00 0.00 C ATOM 978 C SER A 65 -2.245 -14.276 2.628 1.00 0.00 C ATOM 979 O SER A 65 -2.788 -15.249 3.149 1.00 0.00 O ATOM 980 CB SER A 65 -3.719 -12.270 2.875 1.00 0.00 C ATOM 981 OG SER A 65 -4.122 -12.667 1.575 1.00 0.00 O ATOM 0 H SER A 65 -1.582 -11.132 2.407 1.00 0.00 H new ATOM 0 HA SER A 65 -2.304 -12.981 4.328 1.00 0.00 H new ATOM 0 HB2 SER A 65 -4.472 -12.575 3.602 1.00 0.00 H new ATOM 0 HB3 SER A 65 -3.652 -11.183 2.922 1.00 0.00 H new ATOM 0 HG SER A 65 -4.989 -12.262 1.363 1.00 0.00 H new