USER MOD reduce.3.24.130724 H: found=0, std=0, add=456, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 455 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -163:sc= -0.0283 (180deg=-0.461) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 CYS SG : rot -4:sc= -2.45! USER MOD Single : A 8 THR OG1 : rot 138:sc= 1.08 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.0058) USER MOD Single : A 19 GLN : amide:sc= -0.304 X(o=-0.3,f=-0.29) USER MOD Single : A 30 THR OG1 : rot 76:sc= 0.386 USER MOD Single : A 33 GLN : amide:sc= 0.531 K(o=0.53,f=0) USER MOD Single : A 44 LYS NZ :NH3+ -177:sc= 0.671 (180deg=0.6) USER MOD Single : A 55 SER OG : rot 180:sc= 0.00294 USER MOD Single : A 56 TYR OH : rot -45:sc= 0.0279 USER MOD Single : A 58 GLN : amide:sc= -0.425 K(o=-0.43,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -1.135 12.633 12.600 1.00 0.00 N ATOM 2 CA MET A 1 -2.384 13.424 12.422 1.00 0.00 C ATOM 3 C MET A 1 -2.731 13.530 10.933 1.00 0.00 C ATOM 4 O MET A 1 -3.910 13.525 10.558 1.00 0.00 O ATOM 5 CB MET A 1 -2.227 14.823 13.071 1.00 0.00 C ATOM 6 CG MET A 1 -1.945 14.785 14.581 1.00 0.00 C ATOM 7 SD MET A 1 -1.637 16.419 15.285 1.00 0.00 S ATOM 8 CE MET A 1 -1.424 16.015 17.019 1.00 0.00 C ATOM 0 H1 MET A 1 -1.060 12.321 13.589 1.00 0.00 H new ATOM 0 H2 MET A 1 -1.159 11.802 11.975 1.00 0.00 H new ATOM 0 H3 MET A 1 -0.313 13.223 12.360 1.00 0.00 H new ATOM 0 HA MET A 1 -3.208 12.915 12.922 1.00 0.00 H new ATOM 0 HB2 MET A 1 -1.415 15.354 12.574 1.00 0.00 H new ATOM 0 HB3 MET A 1 -3.137 15.397 12.896 1.00 0.00 H new ATOM 0 HG2 MET A 1 -2.794 14.330 15.092 1.00 0.00 H new ATOM 0 HG3 MET A 1 -1.081 14.147 14.767 1.00 0.00 H new ATOM 0 HE1 MET A 1 -1.226 16.926 17.583 1.00 0.00 H new ATOM 0 HE2 MET A 1 -2.331 15.544 17.397 1.00 0.00 H new ATOM 0 HE3 MET A 1 -0.585 15.329 17.132 1.00 0.00 H new ATOM 20 N SER A 2 -1.691 13.618 10.088 1.00 0.00 N ATOM 21 CA SER A 2 -1.832 13.541 8.628 1.00 0.00 C ATOM 22 C SER A 2 -2.117 12.076 8.223 1.00 0.00 C ATOM 23 O SER A 2 -1.610 11.146 8.867 1.00 0.00 O ATOM 24 CB SER A 2 -0.542 14.049 7.932 1.00 0.00 C ATOM 25 OG SER A 2 -0.241 15.382 8.309 1.00 0.00 O ATOM 0 H SER A 2 -0.728 13.745 10.400 1.00 0.00 H new ATOM 0 HA SER A 2 -2.661 14.174 8.312 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.293 13.399 8.191 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.665 13.994 6.850 1.00 0.00 H new ATOM 0 HG SER A 2 0.578 15.673 7.856 1.00 0.00 H new ATOM 31 N GLY A 3 -2.929 11.895 7.165 1.00 0.00 N ATOM 32 CA GLY A 3 -3.282 10.568 6.650 1.00 0.00 C ATOM 33 C GLY A 3 -2.142 9.954 5.855 1.00 0.00 C ATOM 34 O GLY A 3 -2.163 9.976 4.620 1.00 0.00 O ATOM 0 H GLY A 3 -3.355 12.664 6.648 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -3.541 9.912 7.481 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.166 10.646 6.018 1.00 0.00 H new ATOM 38 N ALA A 4 -1.115 9.441 6.571 1.00 0.00 N ATOM 39 CA ALA A 4 0.043 8.755 5.970 1.00 0.00 C ATOM 40 C ALA A 4 -0.395 7.373 5.469 1.00 0.00 C ATOM 41 O ALA A 4 -0.159 6.344 6.120 1.00 0.00 O ATOM 42 CB ALA A 4 1.212 8.665 6.980 1.00 0.00 C ATOM 0 H ALA A 4 -1.070 9.494 7.589 1.00 0.00 H new ATOM 0 HA ALA A 4 0.409 9.328 5.118 1.00 0.00 H new ATOM 0 HB1 ALA A 4 2.056 8.155 6.515 1.00 0.00 H new ATOM 0 HB2 ALA A 4 1.514 9.669 7.278 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.891 8.107 7.860 1.00 0.00 H new ATOM 48 N ARG A 5 -1.093 7.391 4.324 1.00 0.00 N ATOM 49 CA ARG A 5 -1.729 6.217 3.734 1.00 0.00 C ATOM 50 C ARG A 5 -2.099 6.494 2.276 1.00 0.00 C ATOM 51 O ARG A 5 -2.149 7.657 1.842 1.00 0.00 O ATOM 52 CB ARG A 5 -2.973 5.775 4.580 1.00 0.00 C ATOM 53 CG ARG A 5 -4.130 6.819 4.745 1.00 0.00 C ATOM 54 CD ARG A 5 -5.146 6.816 3.591 1.00 0.00 C ATOM 55 NE ARG A 5 -6.243 7.776 3.809 1.00 0.00 N ATOM 56 CZ ARG A 5 -7.549 7.483 3.750 1.00 0.00 C ATOM 57 NH1 ARG A 5 -7.970 6.232 3.598 1.00 0.00 N ATOM 58 NH2 ARG A 5 -8.439 8.448 3.877 1.00 0.00 N ATOM 0 H ARG A 5 -1.230 8.241 3.776 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.022 5.387 3.745 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.390 4.877 4.125 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.624 5.496 5.574 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.656 6.618 5.679 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.697 7.815 4.831 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -4.635 7.057 2.659 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.560 5.814 3.477 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.987 8.740 4.022 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.294 5.472 3.524 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.969 6.032 3.556 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -8.131 9.410 4.019 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.435 8.232 3.833 1.00 0.00 H new ATOM 72 N CYS A 6 -2.382 5.414 1.542 1.00 0.00 N ATOM 73 CA CYS A 6 -2.795 5.464 0.130 1.00 0.00 C ATOM 74 C CYS A 6 -3.815 4.342 -0.153 1.00 0.00 C ATOM 75 O CYS A 6 -3.987 3.438 0.671 1.00 0.00 O ATOM 76 CB CYS A 6 -1.548 5.316 -0.771 1.00 0.00 C ATOM 77 SG CYS A 6 -0.285 6.588 -0.517 1.00 0.00 S ATOM 0 H CYS A 6 -2.331 4.466 1.914 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.271 6.421 -0.085 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.101 4.338 -0.594 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.864 5.338 -1.814 1.00 0.00 H new ATOM 0 HG CYS A 6 -0.716 7.462 0.343 1.00 0.00 H new ATOM 83 N ARG A 7 -4.496 4.414 -1.317 1.00 0.00 N ATOM 84 CA ARG A 7 -5.441 3.361 -1.772 1.00 0.00 C ATOM 85 C ARG A 7 -4.965 2.770 -3.099 1.00 0.00 C ATOM 86 O ARG A 7 -4.616 3.521 -4.009 1.00 0.00 O ATOM 87 CB ARG A 7 -6.882 3.915 -1.943 1.00 0.00 C ATOM 88 CG ARG A 7 -7.528 4.433 -0.642 1.00 0.00 C ATOM 89 CD ARG A 7 -8.965 4.961 -0.850 1.00 0.00 C ATOM 90 NE ARG A 7 -9.038 6.040 -1.862 1.00 0.00 N ATOM 91 CZ ARG A 7 -10.029 6.936 -1.991 1.00 0.00 C ATOM 92 NH1 ARG A 7 -11.047 6.965 -1.142 1.00 0.00 N ATOM 93 NH2 ARG A 7 -9.990 7.812 -2.980 1.00 0.00 N ATOM 0 H ARG A 7 -4.410 5.196 -1.966 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.463 2.587 -1.005 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.862 4.726 -2.671 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.513 3.129 -2.359 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -7.545 3.629 0.094 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.910 5.230 -0.229 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -9.609 4.137 -1.157 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -9.352 5.332 0.099 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.263 6.109 -2.522 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -11.088 6.298 -0.372 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -11.789 7.655 -1.259 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.211 7.804 -3.638 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.739 8.496 -3.085 1.00 0.00 H new ATOM 107 N THR A 8 -4.969 1.432 -3.205 1.00 0.00 N ATOM 108 CA THR A 8 -4.560 0.727 -4.434 1.00 0.00 C ATOM 109 C THR A 8 -5.622 0.853 -5.541 1.00 0.00 C ATOM 110 O THR A 8 -6.786 0.479 -5.349 1.00 0.00 O ATOM 111 CB THR A 8 -4.261 -0.788 -4.166 1.00 0.00 C ATOM 112 OG1 THR A 8 -5.275 -1.337 -3.324 1.00 0.00 O ATOM 113 CG2 THR A 8 -2.879 -1.013 -3.534 1.00 0.00 C ATOM 0 H THR A 8 -5.253 0.810 -2.448 1.00 0.00 H new ATOM 0 HA THR A 8 -3.642 1.208 -4.771 1.00 0.00 H new ATOM 0 HB THR A 8 -4.259 -1.295 -5.131 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.530 -2.224 -3.654 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.723 -2.079 -3.370 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.107 -0.632 -4.203 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.825 -0.487 -2.581 1.00 0.00 H new ATOM 121 N LEU A 9 -5.201 1.411 -6.684 1.00 0.00 N ATOM 122 CA LEU A 9 -5.987 1.418 -7.931 1.00 0.00 C ATOM 123 C LEU A 9 -5.633 0.180 -8.795 1.00 0.00 C ATOM 124 O LEU A 9 -6.362 -0.178 -9.723 1.00 0.00 O ATOM 125 CB LEU A 9 -5.805 2.787 -8.681 1.00 0.00 C ATOM 126 CG LEU A 9 -4.381 3.453 -8.654 1.00 0.00 C ATOM 127 CD1 LEU A 9 -3.335 2.649 -9.446 1.00 0.00 C ATOM 128 CD2 LEU A 9 -4.439 4.918 -9.148 1.00 0.00 C ATOM 0 H LEU A 9 -4.297 1.875 -6.773 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.050 1.336 -7.703 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.085 2.638 -9.724 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.515 3.498 -8.258 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.059 3.452 -7.613 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.371 3.155 -9.393 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.244 1.650 -9.019 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.648 2.572 -10.487 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.440 5.352 -9.118 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.815 4.942 -10.171 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.104 5.493 -8.504 1.00 0.00 H new ATOM 140 N TYR A 10 -4.502 -0.466 -8.468 1.00 0.00 N ATOM 141 CA TYR A 10 -4.095 -1.760 -9.061 1.00 0.00 C ATOM 142 C TYR A 10 -4.265 -2.905 -8.036 1.00 0.00 C ATOM 143 O TYR A 10 -3.666 -2.856 -6.949 1.00 0.00 O ATOM 144 CB TYR A 10 -2.619 -1.718 -9.573 1.00 0.00 C ATOM 145 CG TYR A 10 -2.464 -1.154 -10.992 1.00 0.00 C ATOM 146 CD1 TYR A 10 -2.936 -1.867 -12.101 1.00 0.00 C ATOM 147 CD2 TYR A 10 -1.844 0.072 -11.236 1.00 0.00 C ATOM 148 CE1 TYR A 10 -2.794 -1.377 -13.385 1.00 0.00 C ATOM 149 CE2 TYR A 10 -1.706 0.565 -12.521 1.00 0.00 C ATOM 150 CZ TYR A 10 -2.180 -0.163 -13.589 1.00 0.00 C ATOM 151 OH TYR A 10 -2.037 0.322 -14.870 1.00 0.00 O ATOM 0 H TYR A 10 -3.838 -0.107 -7.782 1.00 0.00 H new ATOM 0 HA TYR A 10 -4.745 -1.946 -9.916 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.025 -1.115 -8.887 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.208 -2.727 -9.548 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.421 -2.820 -11.949 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.464 0.648 -10.405 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.164 -1.945 -14.226 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.227 1.519 -12.686 1.00 0.00 H new ATOM 0 HH TYR A 10 -1.584 1.191 -14.842 1.00 0.00 H new ATOM 161 N PRO A 11 -5.079 -3.961 -8.372 1.00 0.00 N ATOM 162 CA PRO A 11 -5.066 -5.253 -7.643 1.00 0.00 C ATOM 163 C PRO A 11 -3.936 -6.182 -8.156 1.00 0.00 C ATOM 164 O PRO A 11 -4.155 -7.369 -8.425 1.00 0.00 O ATOM 165 CB PRO A 11 -6.470 -5.826 -7.959 1.00 0.00 C ATOM 166 CG PRO A 11 -6.775 -5.329 -9.337 1.00 0.00 C ATOM 167 CD PRO A 11 -6.107 -3.965 -9.456 1.00 0.00 C ATOM 0 HA PRO A 11 -4.872 -5.151 -6.575 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -6.472 -6.915 -7.920 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -7.211 -5.480 -7.239 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.393 -6.016 -10.092 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.851 -5.250 -9.493 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.651 -3.830 -10.437 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -6.827 -3.157 -9.325 1.00 0.00 H new ATOM 175 N PHE A 12 -2.713 -5.638 -8.239 1.00 0.00 N ATOM 176 CA PHE A 12 -1.562 -6.334 -8.827 1.00 0.00 C ATOM 177 C PHE A 12 -0.830 -7.090 -7.709 1.00 0.00 C ATOM 178 O PHE A 12 -0.227 -6.478 -6.820 1.00 0.00 O ATOM 179 CB PHE A 12 -0.626 -5.319 -9.546 1.00 0.00 C ATOM 180 CG PHE A 12 0.420 -5.948 -10.472 1.00 0.00 C ATOM 181 CD1 PHE A 12 0.087 -6.313 -11.779 1.00 0.00 C ATOM 182 CD2 PHE A 12 1.732 -6.167 -10.052 1.00 0.00 C ATOM 183 CE1 PHE A 12 1.028 -6.871 -12.626 1.00 0.00 C ATOM 184 CE2 PHE A 12 2.671 -6.726 -10.899 1.00 0.00 C ATOM 185 CZ PHE A 12 2.319 -7.079 -12.185 1.00 0.00 C ATOM 0 H PHE A 12 -2.495 -4.701 -7.899 1.00 0.00 H new ATOM 0 HA PHE A 12 -1.894 -7.049 -9.580 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.239 -4.632 -10.129 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.111 -4.725 -8.791 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.921 -6.157 -12.134 1.00 0.00 H new ATOM 0 HD2 PHE A 12 2.020 -5.895 -9.047 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.752 -7.144 -13.634 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.681 -6.886 -10.553 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.052 -7.517 -12.846 1.00 0.00 H new ATOM 195 N SER A 13 -0.935 -8.422 -7.764 1.00 0.00 N ATOM 196 CA SER A 13 -0.362 -9.346 -6.771 1.00 0.00 C ATOM 197 C SER A 13 1.180 -9.396 -6.857 1.00 0.00 C ATOM 198 O SER A 13 1.847 -9.804 -5.898 1.00 0.00 O ATOM 199 CB SER A 13 -0.960 -10.755 -7.014 1.00 0.00 C ATOM 200 OG SER A 13 -0.476 -11.724 -6.096 1.00 0.00 O ATOM 0 H SER A 13 -1.431 -8.901 -8.515 1.00 0.00 H new ATOM 0 HA SER A 13 -0.613 -8.992 -5.771 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.046 -10.701 -6.940 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.725 -11.074 -8.029 1.00 0.00 H new ATOM 0 HG SER A 13 -0.885 -12.593 -6.292 1.00 0.00 H new ATOM 206 N GLY A 14 1.726 -8.999 -8.023 1.00 0.00 N ATOM 207 CA GLY A 14 3.155 -9.110 -8.301 1.00 0.00 C ATOM 208 C GLY A 14 3.531 -10.543 -8.648 1.00 0.00 C ATOM 209 O GLY A 14 3.567 -10.921 -9.821 1.00 0.00 O ATOM 0 H GLY A 14 1.185 -8.596 -8.788 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.421 -8.450 -9.126 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.725 -8.780 -7.433 1.00 0.00 H new ATOM 213 N GLU A 15 3.760 -11.334 -7.597 1.00 0.00 N ATOM 214 CA GLU A 15 4.048 -12.772 -7.672 1.00 0.00 C ATOM 215 C GLU A 15 4.048 -13.355 -6.249 1.00 0.00 C ATOM 216 O GLU A 15 4.164 -12.608 -5.260 1.00 0.00 O ATOM 217 CB GLU A 15 5.419 -13.059 -8.357 1.00 0.00 C ATOM 218 CG GLU A 15 6.649 -12.508 -7.608 1.00 0.00 C ATOM 219 CD GLU A 15 7.977 -12.914 -8.250 1.00 0.00 C ATOM 220 OE1 GLU A 15 8.443 -14.041 -7.990 1.00 0.00 O ATOM 221 OE2 GLU A 15 8.561 -12.116 -9.026 1.00 0.00 O ATOM 0 H GLU A 15 3.750 -10.982 -6.640 1.00 0.00 H new ATOM 0 HA GLU A 15 3.275 -13.243 -8.280 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.534 -14.137 -8.469 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.403 -12.634 -9.361 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.588 -11.420 -7.572 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.628 -12.862 -6.577 1.00 0.00 H new ATOM 228 N ARG A 16 3.908 -14.682 -6.151 1.00 0.00 N ATOM 229 CA ARG A 16 4.141 -15.416 -4.899 1.00 0.00 C ATOM 230 C ARG A 16 5.610 -15.867 -4.880 1.00 0.00 C ATOM 231 O ARG A 16 6.121 -16.382 -5.884 1.00 0.00 O ATOM 232 CB ARG A 16 3.124 -16.595 -4.753 1.00 0.00 C ATOM 233 CG ARG A 16 3.101 -17.660 -5.895 1.00 0.00 C ATOM 234 CD ARG A 16 4.060 -18.843 -5.670 1.00 0.00 C ATOM 235 NE ARG A 16 4.085 -19.774 -6.809 1.00 0.00 N ATOM 236 CZ ARG A 16 5.036 -20.689 -7.036 1.00 0.00 C ATOM 237 NH1 ARG A 16 6.056 -20.854 -6.194 1.00 0.00 N ATOM 238 NH2 ARG A 16 4.958 -21.448 -8.103 1.00 0.00 N ATOM 0 H ARG A 16 3.631 -15.276 -6.933 1.00 0.00 H new ATOM 0 HA ARG A 16 3.970 -14.779 -4.031 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.334 -17.109 -3.815 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.124 -16.170 -4.666 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.086 -18.044 -5.999 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.356 -17.173 -6.836 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.066 -18.462 -5.494 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.762 -19.382 -4.771 1.00 0.00 H new ATOM 0 HE ARG A 16 3.317 -19.718 -7.478 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.124 -20.277 -5.356 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.769 -21.558 -6.388 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.178 -21.338 -8.751 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.677 -22.148 -8.285 1.00 0.00 H new ATOM 252 N HIS A 17 6.293 -15.623 -3.762 1.00 0.00 N ATOM 253 CA HIS A 17 7.725 -15.925 -3.605 1.00 0.00 C ATOM 254 C HIS A 17 7.981 -16.479 -2.193 1.00 0.00 C ATOM 255 O HIS A 17 8.358 -17.652 -2.038 1.00 0.00 O ATOM 256 CB HIS A 17 8.571 -14.650 -3.893 1.00 0.00 C ATOM 257 CG HIS A 17 10.053 -14.795 -3.593 1.00 0.00 C ATOM 258 ND1 HIS A 17 10.636 -14.160 -2.518 1.00 0.00 N ATOM 259 CD2 HIS A 17 11.009 -15.503 -4.248 1.00 0.00 C ATOM 260 CE1 HIS A 17 11.912 -14.503 -2.533 1.00 0.00 C ATOM 261 NE2 HIS A 17 12.186 -15.318 -3.563 1.00 0.00 N ATOM 0 H HIS A 17 5.870 -15.208 -2.932 1.00 0.00 H new ATOM 0 HA HIS A 17 8.027 -16.687 -4.324 1.00 0.00 H new ATOM 0 HB2 HIS A 17 8.451 -14.379 -4.942 1.00 0.00 H new ATOM 0 HB3 HIS A 17 8.173 -13.825 -3.303 1.00 0.00 H new ATOM 0 HD2 HIS A 17 10.871 -16.098 -5.138 1.00 0.00 H new ATOM 0 HE1 HIS A 17 12.641 -14.170 -1.809 1.00 0.00 H new ATOM 0 HE2 HIS A 17 13.094 -15.723 -3.793 1.00 0.00 H new ATOM 269 N GLY A 18 7.744 -15.642 -1.166 1.00 0.00 N ATOM 270 CA GLY A 18 8.033 -16.019 0.220 1.00 0.00 C ATOM 271 C GLY A 18 7.340 -15.116 1.222 1.00 0.00 C ATOM 272 O GLY A 18 7.983 -14.237 1.814 1.00 0.00 O ATOM 0 H GLY A 18 7.355 -14.705 -1.274 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.719 -17.050 0.386 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.110 -15.983 0.386 1.00 0.00 H new ATOM 276 N GLN A 19 6.010 -15.325 1.374 1.00 0.00 N ATOM 277 CA GLN A 19 5.166 -14.661 2.396 1.00 0.00 C ATOM 278 C GLN A 19 5.043 -13.141 2.157 1.00 0.00 C ATOM 279 O GLN A 19 4.698 -12.398 3.077 1.00 0.00 O ATOM 280 CB GLN A 19 5.659 -14.990 3.850 1.00 0.00 C ATOM 281 CG GLN A 19 5.323 -16.413 4.362 1.00 0.00 C ATOM 282 CD GLN A 19 5.845 -17.548 3.483 1.00 0.00 C ATOM 283 OE1 GLN A 19 6.971 -18.008 3.647 1.00 0.00 O ATOM 284 NE2 GLN A 19 5.036 -17.996 2.531 1.00 0.00 N ATOM 0 H GLN A 19 5.486 -15.969 0.781 1.00 0.00 H new ATOM 0 HA GLN A 19 4.161 -15.070 2.294 1.00 0.00 H new ATOM 0 HB2 GLN A 19 6.740 -14.855 3.888 1.00 0.00 H new ATOM 0 HB3 GLN A 19 5.223 -14.264 4.536 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.734 -16.530 5.365 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.240 -16.507 4.448 1.00 0.00 H new ATOM 0 HE21 GLN A 19 4.106 -17.593 2.421 1.00 0.00 H new ATOM 0 HE22 GLN A 19 5.345 -18.744 1.910 1.00 0.00 H new ATOM 293 N GLY A 20 5.288 -12.711 0.903 1.00 0.00 N ATOM 294 CA GLY A 20 5.196 -11.306 0.513 1.00 0.00 C ATOM 295 C GLY A 20 3.792 -10.725 0.650 1.00 0.00 C ATOM 296 O GLY A 20 2.812 -11.461 0.800 1.00 0.00 O ATOM 0 H GLY A 20 5.554 -13.333 0.140 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.883 -10.722 1.125 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.524 -11.202 -0.521 1.00 0.00 H new ATOM 300 N LEU A 21 3.703 -9.393 0.588 1.00 0.00 N ATOM 301 CA LEU A 21 2.436 -8.658 0.721 1.00 0.00 C ATOM 302 C LEU A 21 1.793 -8.485 -0.670 1.00 0.00 C ATOM 303 O LEU A 21 2.460 -8.095 -1.625 1.00 0.00 O ATOM 304 CB LEU A 21 2.694 -7.280 1.406 1.00 0.00 C ATOM 305 CG LEU A 21 1.452 -6.348 1.602 1.00 0.00 C ATOM 306 CD1 LEU A 21 0.288 -7.078 2.302 1.00 0.00 C ATOM 307 CD2 LEU A 21 1.847 -5.067 2.379 1.00 0.00 C ATOM 0 H LEU A 21 4.512 -8.788 0.443 1.00 0.00 H new ATOM 0 HA LEU A 21 1.744 -9.220 1.349 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.139 -7.464 2.384 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.435 -6.740 0.816 1.00 0.00 H new ATOM 0 HG LEU A 21 1.102 -6.059 0.611 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.553 -6.394 2.418 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.020 -7.933 1.700 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.613 -7.423 3.284 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.970 -4.433 2.505 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.239 -5.342 3.358 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.610 -4.524 1.822 1.00 0.00 H new ATOM 319 N ARG A 22 0.502 -8.842 -0.769 1.00 0.00 N ATOM 320 CA ARG A 22 -0.325 -8.707 -1.991 1.00 0.00 C ATOM 321 C ARG A 22 -1.467 -7.712 -1.708 1.00 0.00 C ATOM 322 O ARG A 22 -1.800 -7.464 -0.541 1.00 0.00 O ATOM 323 CB ARG A 22 -0.933 -10.080 -2.438 1.00 0.00 C ATOM 324 CG ARG A 22 0.052 -11.115 -3.041 1.00 0.00 C ATOM 325 CD ARG A 22 1.088 -11.683 -2.050 1.00 0.00 C ATOM 326 NE ARG A 22 0.481 -12.137 -0.778 1.00 0.00 N ATOM 327 CZ ARG A 22 -0.202 -13.277 -0.594 1.00 0.00 C ATOM 328 NH1 ARG A 22 -0.384 -14.140 -1.574 1.00 0.00 N ATOM 329 NH2 ARG A 22 -0.682 -13.560 0.603 1.00 0.00 N ATOM 0 H ARG A 22 -0.013 -9.243 0.015 1.00 0.00 H new ATOM 0 HA ARG A 22 0.313 -8.348 -2.799 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.418 -10.535 -1.574 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.713 -9.883 -3.174 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.523 -11.943 -3.456 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.583 -10.648 -3.871 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.609 -12.519 -2.517 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.836 -10.920 -1.837 1.00 0.00 H new ATOM 0 HE ARG A 22 0.592 -11.527 0.032 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.001 -13.948 -2.500 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.907 -14.999 -1.406 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.532 -12.914 1.378 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.203 -14.424 0.752 1.00 0.00 H new ATOM 343 N PHE A 23 -2.078 -7.165 -2.779 1.00 0.00 N ATOM 344 CA PHE A 23 -3.188 -6.193 -2.663 1.00 0.00 C ATOM 345 C PHE A 23 -4.316 -6.493 -3.667 1.00 0.00 C ATOM 346 O PHE A 23 -4.062 -6.907 -4.799 1.00 0.00 O ATOM 347 CB PHE A 23 -2.679 -4.742 -2.891 1.00 0.00 C ATOM 348 CG PHE A 23 -1.741 -4.198 -1.814 1.00 0.00 C ATOM 349 CD1 PHE A 23 -2.119 -4.203 -0.466 1.00 0.00 C ATOM 350 CD2 PHE A 23 -0.493 -3.665 -2.138 1.00 0.00 C ATOM 351 CE1 PHE A 23 -1.282 -3.700 0.507 1.00 0.00 C ATOM 352 CE2 PHE A 23 0.339 -3.159 -1.163 1.00 0.00 C ATOM 353 CZ PHE A 23 -0.053 -3.177 0.158 1.00 0.00 C ATOM 0 H PHE A 23 -1.820 -7.381 -3.742 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.585 -6.287 -1.652 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.164 -4.703 -3.851 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.542 -4.080 -2.965 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.080 -4.607 -0.184 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.174 -3.649 -3.170 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -1.588 -3.715 1.543 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.300 -2.748 -1.435 1.00 0.00 H new ATOM 0 HZ PHE A 23 0.602 -2.782 0.921 1.00 0.00 H new ATOM 363 N ALA A 24 -5.561 -6.296 -3.205 1.00 0.00 N ATOM 364 CA ALA A 24 -6.768 -6.198 -4.051 1.00 0.00 C ATOM 365 C ALA A 24 -7.031 -4.714 -4.391 1.00 0.00 C ATOM 366 O ALA A 24 -6.361 -3.826 -3.861 1.00 0.00 O ATOM 367 CB ALA A 24 -7.971 -6.825 -3.330 1.00 0.00 C ATOM 0 H ALA A 24 -5.764 -6.198 -2.210 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.614 -6.747 -4.980 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.855 -6.747 -3.963 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.764 -7.875 -3.123 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -8.148 -6.298 -2.392 1.00 0.00 H new ATOM 373 N ALA A 25 -7.964 -4.445 -5.319 1.00 0.00 N ATOM 374 CA ALA A 25 -8.350 -3.058 -5.668 1.00 0.00 C ATOM 375 C ALA A 25 -9.187 -2.442 -4.521 1.00 0.00 C ATOM 376 O ALA A 25 -10.272 -2.944 -4.206 1.00 0.00 O ATOM 377 CB ALA A 25 -9.128 -3.027 -7.000 1.00 0.00 C ATOM 0 H ALA A 25 -8.466 -5.163 -5.842 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.447 -2.462 -5.798 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.402 -1.999 -7.238 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.502 -3.429 -7.797 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -10.031 -3.631 -6.908 1.00 0.00 H new ATOM 383 N GLY A 26 -8.653 -1.383 -3.879 1.00 0.00 N ATOM 384 CA GLY A 26 -9.361 -0.671 -2.796 1.00 0.00 C ATOM 385 C GLY A 26 -8.769 -0.929 -1.407 1.00 0.00 C ATOM 386 O GLY A 26 -9.448 -0.726 -0.390 1.00 0.00 O ATOM 0 H GLY A 26 -7.732 -1.001 -4.093 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -9.337 0.400 -2.999 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -10.408 -0.973 -2.798 1.00 0.00 H new ATOM 390 N GLU A 27 -7.508 -1.386 -1.367 1.00 0.00 N ATOM 391 CA GLU A 27 -6.779 -1.619 -0.105 1.00 0.00 C ATOM 392 C GLU A 27 -6.371 -0.301 0.564 1.00 0.00 C ATOM 393 O GLU A 27 -6.129 0.702 -0.114 1.00 0.00 O ATOM 394 CB GLU A 27 -5.520 -2.495 -0.354 1.00 0.00 C ATOM 395 CG GLU A 27 -5.824 -3.936 -0.826 1.00 0.00 C ATOM 396 CD GLU A 27 -6.080 -4.951 0.301 1.00 0.00 C ATOM 397 OE1 GLU A 27 -6.974 -4.731 1.153 1.00 0.00 O ATOM 398 OE2 GLU A 27 -5.384 -5.990 0.330 1.00 0.00 O ATOM 0 H GLU A 27 -6.965 -1.604 -2.202 1.00 0.00 H new ATOM 0 HA GLU A 27 -7.456 -2.146 0.568 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -4.895 -2.006 -1.101 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -4.938 -2.543 0.567 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -6.698 -3.912 -1.477 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -4.987 -4.289 -1.428 1.00 0.00 H new ATOM 405 N LEU A 28 -6.293 -0.326 1.899 1.00 0.00 N ATOM 406 CA LEU A 28 -5.853 0.816 2.714 1.00 0.00 C ATOM 407 C LEU A 28 -4.439 0.517 3.236 1.00 0.00 C ATOM 408 O LEU A 28 -4.265 -0.371 4.070 1.00 0.00 O ATOM 409 CB LEU A 28 -6.860 1.027 3.879 1.00 0.00 C ATOM 410 CG LEU A 28 -8.350 1.241 3.442 1.00 0.00 C ATOM 411 CD1 LEU A 28 -9.297 1.259 4.656 1.00 0.00 C ATOM 412 CD2 LEU A 28 -8.523 2.519 2.576 1.00 0.00 C ATOM 0 H LEU A 28 -6.536 -1.148 2.452 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.823 1.734 2.126 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.813 0.162 4.540 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.541 1.891 4.462 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.624 0.389 2.820 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -10.322 1.409 4.316 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -9.226 0.310 5.187 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -9.014 2.071 5.326 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -9.570 2.629 2.295 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -8.207 3.392 3.148 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.913 2.434 1.677 1.00 0.00 H new ATOM 424 N ILE A 29 -3.423 1.212 2.697 1.00 0.00 N ATOM 425 CA ILE A 29 -2.006 0.956 3.026 1.00 0.00 C ATOM 426 C ILE A 29 -1.511 2.044 3.988 1.00 0.00 C ATOM 427 O ILE A 29 -1.315 3.182 3.561 1.00 0.00 O ATOM 428 CB ILE A 29 -1.076 0.951 1.728 1.00 0.00 C ATOM 429 CG1 ILE A 29 -1.574 -0.066 0.637 1.00 0.00 C ATOM 430 CG2 ILE A 29 0.412 0.666 2.105 1.00 0.00 C ATOM 431 CD1 ILE A 29 -2.793 0.348 -0.165 1.00 0.00 C ATOM 0 H ILE A 29 -3.558 1.965 2.023 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.945 -0.031 3.485 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.141 1.948 1.293 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.754 -0.250 -0.058 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.794 -1.014 1.129 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.023 0.668 1.202 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.769 1.438 2.787 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.484 -0.308 2.590 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.039 -0.434 -0.884 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.637 0.500 0.508 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.581 1.276 -0.697 1.00 0.00 H new ATOM 443 N THR A 30 -1.301 1.695 5.269 1.00 0.00 N ATOM 444 CA THR A 30 -0.692 2.612 6.251 1.00 0.00 C ATOM 445 C THR A 30 0.814 2.690 5.992 1.00 0.00 C ATOM 446 O THR A 30 1.538 1.714 6.223 1.00 0.00 O ATOM 447 CB THR A 30 -0.954 2.173 7.731 1.00 0.00 C ATOM 448 OG1 THR A 30 -2.358 2.047 7.945 1.00 0.00 O ATOM 449 CG2 THR A 30 -0.372 3.183 8.747 1.00 0.00 C ATOM 0 H THR A 30 -1.545 0.781 5.651 1.00 0.00 H new ATOM 0 HA THR A 30 -1.156 3.590 6.124 1.00 0.00 H new ATOM 0 HB THR A 30 -0.455 1.217 7.887 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.680 1.221 7.527 1.00 0.00 H new ATOM 0 HG21 THR A 30 -0.577 2.838 9.761 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.705 3.265 8.602 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.834 4.159 8.595 1.00 0.00 H new ATOM 457 N LEU A 31 1.260 3.839 5.461 1.00 0.00 N ATOM 458 CA LEU A 31 2.674 4.089 5.173 1.00 0.00 C ATOM 459 C LEU A 31 3.485 4.124 6.487 1.00 0.00 C ATOM 460 O LEU A 31 3.166 4.893 7.409 1.00 0.00 O ATOM 461 CB LEU A 31 2.832 5.410 4.365 1.00 0.00 C ATOM 462 CG LEU A 31 2.014 5.487 3.023 1.00 0.00 C ATOM 463 CD1 LEU A 31 2.187 6.866 2.344 1.00 0.00 C ATOM 464 CD2 LEU A 31 2.385 4.324 2.065 1.00 0.00 C ATOM 0 H LEU A 31 0.648 4.619 5.221 1.00 0.00 H new ATOM 0 HA LEU A 31 3.067 3.277 4.561 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.531 6.242 5.001 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.888 5.550 4.135 1.00 0.00 H new ATOM 0 HG LEU A 31 0.958 5.374 3.270 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.611 6.891 1.419 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.831 7.649 3.014 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.241 7.031 2.120 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.802 4.408 1.148 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.447 4.375 1.825 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.167 3.371 2.548 1.00 0.00 H new ATOM 476 N LEU A 32 4.511 3.260 6.564 1.00 0.00 N ATOM 477 CA LEU A 32 5.395 3.134 7.736 1.00 0.00 C ATOM 478 C LEU A 32 6.338 4.342 7.786 1.00 0.00 C ATOM 479 O LEU A 32 6.561 4.935 8.847 1.00 0.00 O ATOM 480 CB LEU A 32 6.202 1.810 7.637 1.00 0.00 C ATOM 481 CG LEU A 32 5.349 0.518 7.394 1.00 0.00 C ATOM 482 CD1 LEU A 32 6.238 -0.726 7.199 1.00 0.00 C ATOM 483 CD2 LEU A 32 4.315 0.303 8.519 1.00 0.00 C ATOM 0 H LEU A 32 4.753 2.622 5.806 1.00 0.00 H new ATOM 0 HA LEU A 32 4.803 3.111 8.651 1.00 0.00 H new ATOM 0 HB2 LEU A 32 6.925 1.905 6.827 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.771 1.681 8.558 1.00 0.00 H new ATOM 0 HG LEU A 32 4.797 0.667 6.466 1.00 0.00 H new ATOM 0 HD11 LEU A 32 5.609 -1.601 7.033 1.00 0.00 H new ATOM 0 HD12 LEU A 32 6.887 -0.578 6.336 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.847 -0.881 8.089 1.00 0.00 H new ATOM 0 HD21 LEU A 32 3.741 -0.602 8.318 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.832 0.200 9.473 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.641 1.158 8.562 1.00 0.00 H new ATOM 495 N GLN A 33 6.873 4.691 6.600 1.00 0.00 N ATOM 496 CA GLN A 33 7.661 5.912 6.357 1.00 0.00 C ATOM 497 C GLN A 33 7.034 6.669 5.172 1.00 0.00 C ATOM 498 O GLN A 33 6.364 6.058 4.322 1.00 0.00 O ATOM 499 CB GLN A 33 9.146 5.553 6.044 1.00 0.00 C ATOM 500 CG GLN A 33 9.930 4.907 7.207 1.00 0.00 C ATOM 501 CD GLN A 33 10.210 5.864 8.372 1.00 0.00 C ATOM 502 OE1 GLN A 33 11.233 6.541 8.397 1.00 0.00 O ATOM 503 NE2 GLN A 33 9.310 5.918 9.344 1.00 0.00 N ATOM 0 H GLN A 33 6.766 4.116 5.764 1.00 0.00 H new ATOM 0 HA GLN A 33 7.650 6.540 7.248 1.00 0.00 H new ATOM 0 HB2 GLN A 33 9.166 4.873 5.193 1.00 0.00 H new ATOM 0 HB3 GLN A 33 9.665 6.461 5.738 1.00 0.00 H new ATOM 0 HG2 GLN A 33 9.368 4.050 7.580 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.878 4.526 6.826 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.470 5.342 9.293 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.458 6.535 10.142 1.00 0.00 H new ATOM 512 N VAL A 34 7.261 7.995 5.115 1.00 0.00 N ATOM 513 CA VAL A 34 6.788 8.866 4.010 1.00 0.00 C ATOM 514 C VAL A 34 7.969 9.672 3.392 1.00 0.00 C ATOM 515 O VAL A 34 8.124 10.873 3.661 1.00 0.00 O ATOM 516 CB VAL A 34 5.602 9.830 4.474 1.00 0.00 C ATOM 517 CG1 VAL A 34 4.259 9.063 4.593 1.00 0.00 C ATOM 518 CG2 VAL A 34 5.938 10.541 5.816 1.00 0.00 C ATOM 0 H VAL A 34 7.779 8.499 5.835 1.00 0.00 H new ATOM 0 HA VAL A 34 6.382 8.217 3.234 1.00 0.00 H new ATOM 0 HB VAL A 34 5.492 10.592 3.702 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.475 9.750 4.911 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.997 8.636 3.625 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.360 8.264 5.327 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.109 11.189 6.102 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.099 9.794 6.593 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.841 11.139 5.695 1.00 0.00 H new ATOM 528 N PRO A 35 8.861 9.013 2.573 1.00 0.00 N ATOM 529 CA PRO A 35 9.888 9.728 1.778 1.00 0.00 C ATOM 530 C PRO A 35 9.255 10.531 0.611 1.00 0.00 C ATOM 531 O PRO A 35 8.089 10.312 0.238 1.00 0.00 O ATOM 532 CB PRO A 35 10.803 8.586 1.256 1.00 0.00 C ATOM 533 CG PRO A 35 9.902 7.397 1.200 1.00 0.00 C ATOM 534 CD PRO A 35 8.974 7.537 2.385 1.00 0.00 C ATOM 0 HA PRO A 35 10.431 10.470 2.363 1.00 0.00 H new ATOM 0 HB2 PRO A 35 11.214 8.821 0.274 1.00 0.00 H new ATOM 0 HB3 PRO A 35 11.648 8.415 1.923 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.343 7.372 0.265 1.00 0.00 H new ATOM 0 HG3 PRO A 35 10.472 6.470 1.255 1.00 0.00 H new ATOM 0 HD2 PRO A 35 8.003 7.083 2.189 1.00 0.00 H new ATOM 0 HD3 PRO A 35 9.380 7.050 3.272 1.00 0.00 H new ATOM 542 N ASP A 36 10.050 11.455 0.048 1.00 0.00 N ATOM 543 CA ASP A 36 9.638 12.327 -1.058 1.00 0.00 C ATOM 544 C ASP A 36 9.644 11.531 -2.385 1.00 0.00 C ATOM 545 O ASP A 36 10.697 11.359 -3.017 1.00 0.00 O ATOM 546 CB ASP A 36 10.572 13.571 -1.126 1.00 0.00 C ATOM 547 CG ASP A 36 10.179 14.565 -2.234 1.00 0.00 C ATOM 548 OD1 ASP A 36 9.127 15.231 -2.102 1.00 0.00 O ATOM 549 OD2 ASP A 36 10.897 14.678 -3.244 1.00 0.00 O ATOM 0 H ASP A 36 11.009 11.618 0.354 1.00 0.00 H new ATOM 0 HA ASP A 36 8.622 12.683 -0.889 1.00 0.00 H new ATOM 0 HB2 ASP A 36 10.554 14.083 -0.164 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.597 13.239 -1.291 1.00 0.00 H new ATOM 554 N GLY A 37 8.469 10.965 -2.727 1.00 0.00 N ATOM 555 CA GLY A 37 8.256 10.261 -3.995 1.00 0.00 C ATOM 556 C GLY A 37 8.861 8.863 -4.017 1.00 0.00 C ATOM 557 O GLY A 37 9.203 8.311 -2.962 1.00 0.00 O ATOM 0 H GLY A 37 7.644 10.987 -2.127 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.186 10.189 -4.187 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.687 10.849 -4.806 1.00 0.00 H new ATOM 561 N GLY A 38 8.945 8.291 -5.233 1.00 0.00 N ATOM 562 CA GLY A 38 9.608 7.012 -5.485 1.00 0.00 C ATOM 563 C GLY A 38 8.919 5.815 -4.839 1.00 0.00 C ATOM 564 O GLY A 38 7.875 5.360 -5.326 1.00 0.00 O ATOM 0 H GLY A 38 8.548 8.714 -6.072 1.00 0.00 H new ATOM 0 HA2 GLY A 38 9.662 6.849 -6.561 1.00 0.00 H new ATOM 0 HA3 GLY A 38 10.633 7.068 -5.119 1.00 0.00 H new ATOM 568 N TRP A 39 9.509 5.321 -3.741 1.00 0.00 N ATOM 569 CA TRP A 39 9.097 4.078 -3.063 1.00 0.00 C ATOM 570 C TRP A 39 8.741 4.374 -1.602 1.00 0.00 C ATOM 571 O TRP A 39 9.392 5.196 -0.957 1.00 0.00 O ATOM 572 CB TRP A 39 10.257 3.045 -3.098 1.00 0.00 C ATOM 573 CG TRP A 39 10.752 2.684 -4.481 1.00 0.00 C ATOM 574 CD1 TRP A 39 11.596 3.415 -5.272 1.00 0.00 C ATOM 575 CD2 TRP A 39 10.440 1.499 -5.226 1.00 0.00 C ATOM 576 NE1 TRP A 39 11.816 2.764 -6.455 1.00 0.00 N ATOM 577 CE2 TRP A 39 11.124 1.586 -6.452 1.00 0.00 C ATOM 578 CE3 TRP A 39 9.649 0.374 -4.973 1.00 0.00 C ATOM 579 CZ2 TRP A 39 11.042 0.595 -7.421 1.00 0.00 C ATOM 580 CZ3 TRP A 39 9.571 -0.611 -5.938 1.00 0.00 C ATOM 581 CH2 TRP A 39 10.263 -0.494 -7.148 1.00 0.00 C ATOM 0 H TRP A 39 10.300 5.780 -3.289 1.00 0.00 H new ATOM 0 HA TRP A 39 8.227 3.671 -3.579 1.00 0.00 H new ATOM 0 HB2 TRP A 39 11.093 3.441 -2.521 1.00 0.00 H new ATOM 0 HB3 TRP A 39 9.927 2.134 -2.598 1.00 0.00 H new ATOM 0 HD1 TRP A 39 12.026 4.368 -5.002 1.00 0.00 H new ATOM 0 HE1 TRP A 39 12.403 3.104 -7.217 1.00 0.00 H new ATOM 0 HE3 TRP A 39 9.110 0.277 -4.042 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 11.575 0.682 -8.357 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 8.965 -1.486 -5.755 1.00 0.00 H new ATOM 0 HH2 TRP A 39 10.180 -1.281 -7.882 1.00 0.00 H new ATOM 592 N TRP A 40 7.720 3.685 -1.089 1.00 0.00 N ATOM 593 CA TRP A 40 7.310 3.742 0.328 1.00 0.00 C ATOM 594 C TRP A 40 7.299 2.332 0.910 1.00 0.00 C ATOM 595 O TRP A 40 6.992 1.364 0.206 1.00 0.00 O ATOM 596 CB TRP A 40 5.879 4.346 0.476 1.00 0.00 C ATOM 597 CG TRP A 40 5.770 5.812 0.119 1.00 0.00 C ATOM 598 CD1 TRP A 40 5.779 6.874 0.978 1.00 0.00 C ATOM 599 CD2 TRP A 40 5.618 6.365 -1.190 1.00 0.00 C ATOM 600 NE1 TRP A 40 5.679 8.047 0.281 1.00 0.00 N ATOM 601 CE2 TRP A 40 5.569 7.763 -1.052 1.00 0.00 C ATOM 602 CE3 TRP A 40 5.529 5.810 -2.465 1.00 0.00 C ATOM 603 CZ2 TRP A 40 5.429 8.609 -2.142 1.00 0.00 C ATOM 604 CZ3 TRP A 40 5.395 6.646 -3.541 1.00 0.00 C ATOM 605 CH2 TRP A 40 5.347 8.035 -3.382 1.00 0.00 C ATOM 0 H TRP A 40 7.141 3.060 -1.650 1.00 0.00 H new ATOM 0 HA TRP A 40 8.021 4.375 0.859 1.00 0.00 H new ATOM 0 HB2 TRP A 40 5.194 3.781 -0.156 1.00 0.00 H new ATOM 0 HB3 TRP A 40 5.548 4.211 1.506 1.00 0.00 H new ATOM 0 HD1 TRP A 40 5.854 6.799 2.053 1.00 0.00 H new ATOM 0 HE1 TRP A 40 5.685 8.982 0.689 1.00 0.00 H new ATOM 0 HE3 TRP A 40 5.565 4.739 -2.602 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 5.386 9.681 -2.017 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 5.325 6.224 -4.533 1.00 0.00 H new ATOM 0 HH2 TRP A 40 5.243 8.665 -4.253 1.00 0.00 H new ATOM 616 N GLU A 41 7.657 2.214 2.186 1.00 0.00 N ATOM 617 CA GLU A 41 7.389 1.002 2.968 1.00 0.00 C ATOM 618 C GLU A 41 6.024 1.199 3.619 1.00 0.00 C ATOM 619 O GLU A 41 5.812 2.228 4.262 1.00 0.00 O ATOM 620 CB GLU A 41 8.472 0.745 4.053 1.00 0.00 C ATOM 621 CG GLU A 41 9.927 0.683 3.533 1.00 0.00 C ATOM 622 CD GLU A 41 10.557 2.064 3.253 1.00 0.00 C ATOM 623 OE1 GLU A 41 10.950 2.752 4.221 1.00 0.00 O ATOM 624 OE2 GLU A 41 10.677 2.461 2.074 1.00 0.00 O ATOM 0 H GLU A 41 8.137 2.947 2.707 1.00 0.00 H new ATOM 0 HA GLU A 41 7.406 0.130 2.315 1.00 0.00 H new ATOM 0 HB2 GLU A 41 8.405 1.533 4.803 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.243 -0.195 4.556 1.00 0.00 H new ATOM 0 HG2 GLU A 41 10.541 0.158 4.265 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.949 0.093 2.617 1.00 0.00 H new ATOM 631 N GLY A 42 5.108 0.254 3.417 1.00 0.00 N ATOM 632 CA GLY A 42 3.739 0.359 3.935 1.00 0.00 C ATOM 633 C GLY A 42 3.244 -0.957 4.507 1.00 0.00 C ATOM 634 O GLY A 42 3.927 -1.984 4.389 1.00 0.00 O ATOM 0 H GLY A 42 5.289 -0.602 2.893 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.702 1.127 4.708 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.072 0.680 3.135 1.00 0.00 H new ATOM 638 N GLU A 43 2.064 -0.936 5.149 1.00 0.00 N ATOM 639 CA GLU A 43 1.433 -2.146 5.685 1.00 0.00 C ATOM 640 C GLU A 43 -0.040 -2.201 5.266 1.00 0.00 C ATOM 641 O GLU A 43 -0.710 -1.170 5.143 1.00 0.00 O ATOM 642 CB GLU A 43 1.548 -2.224 7.240 1.00 0.00 C ATOM 643 CG GLU A 43 0.704 -1.198 8.025 1.00 0.00 C ATOM 644 CD GLU A 43 0.811 -1.350 9.556 1.00 0.00 C ATOM 645 OE1 GLU A 43 0.345 -2.383 10.095 1.00 0.00 O ATOM 646 OE2 GLU A 43 1.381 -0.454 10.227 1.00 0.00 O ATOM 0 H GLU A 43 1.526 -0.084 5.309 1.00 0.00 H new ATOM 0 HA GLU A 43 1.963 -3.004 5.271 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.257 -3.225 7.558 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.594 -2.093 7.516 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.018 -0.192 7.746 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -0.341 -1.299 7.731 1.00 0.00 H new ATOM 653 N LYS A 44 -0.508 -3.422 5.026 1.00 0.00 N ATOM 654 CA LYS A 44 -1.930 -3.748 4.942 1.00 0.00 C ATOM 655 C LYS A 44 -2.520 -3.674 6.376 1.00 0.00 C ATOM 656 O LYS A 44 -1.777 -3.858 7.350 1.00 0.00 O ATOM 657 CB LYS A 44 -2.060 -5.172 4.329 1.00 0.00 C ATOM 658 CG LYS A 44 -3.491 -5.742 4.207 1.00 0.00 C ATOM 659 CD LYS A 44 -3.532 -7.101 3.467 1.00 0.00 C ATOM 660 CE LYS A 44 -4.919 -7.769 3.541 1.00 0.00 C ATOM 661 NZ LYS A 44 -6.000 -6.909 3.001 1.00 0.00 N ATOM 0 H LYS A 44 0.100 -4.228 4.882 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.480 -3.052 4.308 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.613 -5.158 3.335 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.469 -5.859 4.935 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.916 -5.863 5.204 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -4.119 -5.026 3.677 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.259 -6.951 2.422 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -2.787 -7.769 3.898 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -4.896 -8.707 2.986 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.143 -8.018 4.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -6.916 -7.386 3.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.011 -6.003 3.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.832 -6.734 1.990 1.00 0.00 H new ATOM 675 N GLU A 45 -3.840 -3.422 6.501 1.00 0.00 N ATOM 676 CA GLU A 45 -4.530 -3.333 7.821 1.00 0.00 C ATOM 677 C GLU A 45 -4.506 -4.684 8.576 1.00 0.00 C ATOM 678 O GLU A 45 -4.658 -4.720 9.800 1.00 0.00 O ATOM 679 CB GLU A 45 -5.996 -2.829 7.638 1.00 0.00 C ATOM 680 CG GLU A 45 -6.133 -1.494 6.863 1.00 0.00 C ATOM 681 CD GLU A 45 -5.273 -0.370 7.475 1.00 0.00 C ATOM 682 OE1 GLU A 45 -5.719 0.264 8.454 1.00 0.00 O ATOM 683 OE2 GLU A 45 -4.145 -0.128 6.994 1.00 0.00 O ATOM 0 H GLU A 45 -4.459 -3.275 5.704 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.984 -2.612 8.429 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -6.566 -3.597 7.115 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -6.450 -2.710 8.622 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -5.840 -1.648 5.824 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -7.179 -1.186 6.857 1.00 0.00 H new ATOM 690 N ASP A 46 -4.290 -5.785 7.828 1.00 0.00 N ATOM 691 CA ASP A 46 -4.076 -7.142 8.386 1.00 0.00 C ATOM 692 C ASP A 46 -2.753 -7.230 9.199 1.00 0.00 C ATOM 693 O ASP A 46 -2.586 -8.109 10.058 1.00 0.00 O ATOM 694 CB ASP A 46 -4.095 -8.158 7.219 1.00 0.00 C ATOM 695 CG ASP A 46 -3.925 -9.613 7.667 1.00 0.00 C ATOM 696 OD1 ASP A 46 -4.801 -10.124 8.394 1.00 0.00 O ATOM 697 OD2 ASP A 46 -2.922 -10.249 7.299 1.00 0.00 O ATOM 0 H ASP A 46 -4.258 -5.760 6.809 1.00 0.00 H new ATOM 0 HA ASP A 46 -4.877 -7.375 9.087 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -5.037 -8.061 6.680 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -3.299 -7.908 6.518 1.00 0.00 H new ATOM 702 N GLY A 47 -1.837 -6.283 8.935 1.00 0.00 N ATOM 703 CA GLY A 47 -0.563 -6.169 9.657 1.00 0.00 C ATOM 704 C GLY A 47 0.642 -6.538 8.807 1.00 0.00 C ATOM 705 O GLY A 47 1.776 -6.210 9.168 1.00 0.00 O ATOM 0 H GLY A 47 -1.962 -5.574 8.212 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -0.447 -5.147 10.016 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -0.591 -6.814 10.535 1.00 0.00 H new ATOM 709 N LEU A 48 0.409 -7.221 7.670 1.00 0.00 N ATOM 710 CA LEU A 48 1.490 -7.634 6.744 1.00 0.00 C ATOM 711 C LEU A 48 2.151 -6.400 6.102 1.00 0.00 C ATOM 712 O LEU A 48 1.453 -5.497 5.651 1.00 0.00 O ATOM 713 CB LEU A 48 0.929 -8.571 5.648 1.00 0.00 C ATOM 714 CG LEU A 48 0.284 -9.909 6.143 1.00 0.00 C ATOM 715 CD1 LEU A 48 -0.266 -10.731 4.957 1.00 0.00 C ATOM 716 CD2 LEU A 48 1.274 -10.744 6.984 1.00 0.00 C ATOM 0 H LEU A 48 -0.523 -7.502 7.366 1.00 0.00 H new ATOM 0 HA LEU A 48 2.245 -8.175 7.314 1.00 0.00 H new ATOM 0 HB2 LEU A 48 0.181 -8.021 5.078 1.00 0.00 H new ATOM 0 HB3 LEU A 48 1.738 -8.815 4.960 1.00 0.00 H new ATOM 0 HG LEU A 48 -0.553 -9.647 6.791 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -0.708 -11.655 5.329 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -1.025 -10.150 4.433 1.00 0.00 H new ATOM 0 HD13 LEU A 48 0.547 -10.968 4.271 1.00 0.00 H new ATOM 0 HD21 LEU A 48 0.789 -11.665 7.309 1.00 0.00 H new ATOM 0 HD22 LEU A 48 2.148 -10.988 6.381 1.00 0.00 H new ATOM 0 HD23 LEU A 48 1.584 -10.170 7.857 1.00 0.00 H new ATOM 728 N ARG A 49 3.490 -6.381 6.068 1.00 0.00 N ATOM 729 CA ARG A 49 4.299 -5.228 5.595 1.00 0.00 C ATOM 730 C ARG A 49 5.049 -5.574 4.308 1.00 0.00 C ATOM 731 O ARG A 49 5.544 -6.695 4.153 1.00 0.00 O ATOM 732 CB ARG A 49 5.292 -4.818 6.718 1.00 0.00 C ATOM 733 CG ARG A 49 4.610 -4.104 7.899 1.00 0.00 C ATOM 734 CD ARG A 49 5.504 -3.991 9.149 1.00 0.00 C ATOM 735 NE ARG A 49 5.032 -2.981 10.126 1.00 0.00 N ATOM 736 CZ ARG A 49 3.822 -2.932 10.716 1.00 0.00 C ATOM 737 NH1 ARG A 49 2.894 -3.862 10.501 1.00 0.00 N ATOM 738 NH2 ARG A 49 3.551 -1.949 11.554 1.00 0.00 N ATOM 0 H ARG A 49 4.058 -7.172 6.370 1.00 0.00 H new ATOM 0 HA ARG A 49 3.637 -4.392 5.369 1.00 0.00 H new ATOM 0 HB2 ARG A 49 5.802 -5.708 7.086 1.00 0.00 H new ATOM 0 HB3 ARG A 49 6.056 -4.163 6.298 1.00 0.00 H new ATOM 0 HG2 ARG A 49 4.311 -3.104 7.585 1.00 0.00 H new ATOM 0 HG3 ARG A 49 3.699 -4.642 8.161 1.00 0.00 H new ATOM 0 HD2 ARG A 49 5.554 -4.963 9.639 1.00 0.00 H new ATOM 0 HD3 ARG A 49 6.518 -3.738 8.839 1.00 0.00 H new ATOM 0 HE ARG A 49 5.693 -2.246 10.378 1.00 0.00 H new ATOM 0 HH11 ARG A 49 3.089 -4.642 9.873 1.00 0.00 H new ATOM 0 HH12 ARG A 49 1.988 -3.795 10.964 1.00 0.00 H new ATOM 0 HH21 ARG A 49 4.254 -1.237 11.749 1.00 0.00 H new ATOM 0 HH22 ARG A 49 2.638 -1.902 12.007 1.00 0.00 H new ATOM 752 N GLY A 50 5.143 -4.588 3.404 1.00 0.00 N ATOM 753 CA GLY A 50 5.850 -4.734 2.136 1.00 0.00 C ATOM 754 C GLY A 50 6.282 -3.387 1.576 1.00 0.00 C ATOM 755 O GLY A 50 5.670 -2.356 1.895 1.00 0.00 O ATOM 0 H GLY A 50 4.727 -3.666 3.538 1.00 0.00 H new ATOM 0 HA2 GLY A 50 6.726 -5.367 2.278 1.00 0.00 H new ATOM 0 HA3 GLY A 50 5.206 -5.238 1.416 1.00 0.00 H new ATOM 759 N TRP A 51 7.338 -3.386 0.747 1.00 0.00 N ATOM 760 CA TRP A 51 7.847 -2.172 0.079 1.00 0.00 C ATOM 761 C TRP A 51 7.245 -2.094 -1.342 1.00 0.00 C ATOM 762 O TRP A 51 7.313 -3.063 -2.109 1.00 0.00 O ATOM 763 CB TRP A 51 9.411 -2.172 0.056 1.00 0.00 C ATOM 764 CG TRP A 51 10.059 -3.414 -0.536 1.00 0.00 C ATOM 765 CD1 TRP A 51 10.353 -4.582 0.116 1.00 0.00 C ATOM 766 CD2 TRP A 51 10.498 -3.604 -1.894 1.00 0.00 C ATOM 767 NE1 TRP A 51 10.923 -5.478 -0.749 1.00 0.00 N ATOM 768 CE2 TRP A 51 11.028 -4.901 -1.984 1.00 0.00 C ATOM 769 CE3 TRP A 51 10.491 -2.804 -3.040 1.00 0.00 C ATOM 770 CZ2 TRP A 51 11.542 -5.420 -3.175 1.00 0.00 C ATOM 771 CZ3 TRP A 51 11.002 -3.319 -4.217 1.00 0.00 C ATOM 772 CH2 TRP A 51 11.523 -4.616 -4.277 1.00 0.00 C ATOM 0 H TRP A 51 7.866 -4.228 0.519 1.00 0.00 H new ATOM 0 HA TRP A 51 7.542 -1.284 0.633 1.00 0.00 H new ATOM 0 HB2 TRP A 51 9.748 -1.303 -0.509 1.00 0.00 H new ATOM 0 HB3 TRP A 51 9.772 -2.047 1.077 1.00 0.00 H new ATOM 0 HD1 TRP A 51 10.163 -4.770 1.162 1.00 0.00 H new ATOM 0 HE1 TRP A 51 11.221 -6.424 -0.510 1.00 0.00 H new ATOM 0 HE3 TRP A 51 10.093 -1.800 -3.007 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 11.940 -6.423 -3.222 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 10.999 -2.708 -5.108 1.00 0.00 H new ATOM 0 HH2 TRP A 51 11.917 -4.987 -5.212 1.00 0.00 H new ATOM 783 N PHE A 52 6.635 -0.939 -1.676 1.00 0.00 N ATOM 784 CA PHE A 52 5.886 -0.726 -2.942 1.00 0.00 C ATOM 785 C PHE A 52 6.032 0.735 -3.415 1.00 0.00 C ATOM 786 O PHE A 52 6.162 1.639 -2.585 1.00 0.00 O ATOM 787 CB PHE A 52 4.369 -1.083 -2.767 1.00 0.00 C ATOM 788 CG PHE A 52 4.108 -2.570 -2.580 1.00 0.00 C ATOM 789 CD1 PHE A 52 4.096 -3.430 -3.679 1.00 0.00 C ATOM 790 CD2 PHE A 52 3.912 -3.121 -1.313 1.00 0.00 C ATOM 791 CE1 PHE A 52 3.887 -4.782 -3.516 1.00 0.00 C ATOM 792 CE2 PHE A 52 3.709 -4.473 -1.152 1.00 0.00 C ATOM 793 CZ PHE A 52 3.695 -5.301 -2.253 1.00 0.00 C ATOM 0 H PHE A 52 6.645 -0.117 -1.072 1.00 0.00 H new ATOM 0 HA PHE A 52 6.310 -1.388 -3.697 1.00 0.00 H new ATOM 0 HB2 PHE A 52 3.975 -0.543 -1.906 1.00 0.00 H new ATOM 0 HB3 PHE A 52 3.820 -0.734 -3.641 1.00 0.00 H new ATOM 0 HD1 PHE A 52 4.253 -3.031 -4.670 1.00 0.00 H new ATOM 0 HD2 PHE A 52 3.920 -2.477 -0.446 1.00 0.00 H new ATOM 0 HE1 PHE A 52 3.874 -5.435 -4.376 1.00 0.00 H new ATOM 0 HE2 PHE A 52 3.561 -4.884 -0.164 1.00 0.00 H new ATOM 0 HZ PHE A 52 3.533 -6.361 -2.126 1.00 0.00 H new ATOM 803 N PRO A 53 6.012 0.994 -4.768 1.00 0.00 N ATOM 804 CA PRO A 53 6.032 2.361 -5.329 1.00 0.00 C ATOM 805 C PRO A 53 4.615 2.976 -5.401 1.00 0.00 C ATOM 806 O PRO A 53 3.625 2.352 -4.985 1.00 0.00 O ATOM 807 CB PRO A 53 6.634 2.123 -6.735 1.00 0.00 C ATOM 808 CG PRO A 53 6.097 0.784 -7.142 1.00 0.00 C ATOM 809 CD PRO A 53 5.975 -0.029 -5.859 1.00 0.00 C ATOM 0 HA PRO A 53 6.597 3.073 -4.728 1.00 0.00 H new ATOM 0 HB2 PRO A 53 6.333 2.903 -7.435 1.00 0.00 H new ATOM 0 HB3 PRO A 53 7.724 2.124 -6.707 1.00 0.00 H new ATOM 0 HG2 PRO A 53 5.129 0.885 -7.633 1.00 0.00 H new ATOM 0 HG3 PRO A 53 6.765 0.295 -7.851 1.00 0.00 H new ATOM 0 HD2 PRO A 53 5.047 -0.601 -5.837 1.00 0.00 H new ATOM 0 HD3 PRO A 53 6.792 -0.744 -5.762 1.00 0.00 H new ATOM 817 N ALA A 54 4.540 4.198 -5.964 1.00 0.00 N ATOM 818 CA ALA A 54 3.262 4.921 -6.202 1.00 0.00 C ATOM 819 C ALA A 54 2.430 4.266 -7.323 1.00 0.00 C ATOM 820 O ALA A 54 1.243 4.554 -7.459 1.00 0.00 O ATOM 821 CB ALA A 54 3.521 6.407 -6.541 1.00 0.00 C ATOM 0 H ALA A 54 5.363 4.718 -6.269 1.00 0.00 H new ATOM 0 HA ALA A 54 2.689 4.862 -5.277 1.00 0.00 H new ATOM 0 HB1 ALA A 54 2.570 6.913 -6.710 1.00 0.00 H new ATOM 0 HB2 ALA A 54 4.043 6.884 -5.711 1.00 0.00 H new ATOM 0 HB3 ALA A 54 4.133 6.474 -7.441 1.00 0.00 H new ATOM 827 N SER A 55 3.081 3.387 -8.106 1.00 0.00 N ATOM 828 CA SER A 55 2.507 2.720 -9.293 1.00 0.00 C ATOM 829 C SER A 55 1.196 1.951 -8.991 1.00 0.00 C ATOM 830 O SER A 55 0.252 1.996 -9.784 1.00 0.00 O ATOM 831 CB SER A 55 3.560 1.752 -9.866 1.00 0.00 C ATOM 832 OG SER A 55 4.807 2.412 -10.042 1.00 0.00 O ATOM 0 H SER A 55 4.047 3.112 -7.927 1.00 0.00 H new ATOM 0 HA SER A 55 2.247 3.495 -10.014 1.00 0.00 H new ATOM 0 HB2 SER A 55 3.684 0.903 -9.194 1.00 0.00 H new ATOM 0 HB3 SER A 55 3.215 1.355 -10.821 1.00 0.00 H new ATOM 0 HG SER A 55 5.463 1.781 -10.405 1.00 0.00 H new ATOM 838 N TYR A 56 1.149 1.270 -7.828 1.00 0.00 N ATOM 839 CA TYR A 56 0.007 0.405 -7.444 1.00 0.00 C ATOM 840 C TYR A 56 -1.044 1.180 -6.657 1.00 0.00 C ATOM 841 O TYR A 56 -2.238 0.861 -6.720 1.00 0.00 O ATOM 842 CB TYR A 56 0.519 -0.795 -6.613 1.00 0.00 C ATOM 843 CG TYR A 56 1.572 -1.624 -7.353 1.00 0.00 C ATOM 844 CD1 TYR A 56 1.303 -2.142 -8.617 1.00 0.00 C ATOM 845 CD2 TYR A 56 2.833 -1.877 -6.805 1.00 0.00 C ATOM 846 CE1 TYR A 56 2.237 -2.880 -9.302 1.00 0.00 C ATOM 847 CE2 TYR A 56 3.773 -2.619 -7.489 1.00 0.00 C ATOM 848 CZ TYR A 56 3.469 -3.119 -8.738 1.00 0.00 C ATOM 849 OH TYR A 56 4.396 -3.863 -9.424 1.00 0.00 O ATOM 0 H TYR A 56 1.893 1.301 -7.131 1.00 0.00 H new ATOM 0 HA TYR A 56 -0.466 0.042 -8.357 1.00 0.00 H new ATOM 0 HB2 TYR A 56 0.943 -0.429 -5.678 1.00 0.00 H new ATOM 0 HB3 TYR A 56 -0.323 -1.436 -6.352 1.00 0.00 H new ATOM 0 HD1 TYR A 56 0.339 -1.960 -9.069 1.00 0.00 H new ATOM 0 HD2 TYR A 56 3.075 -1.484 -5.829 1.00 0.00 H new ATOM 0 HE1 TYR A 56 2.005 -3.272 -10.281 1.00 0.00 H new ATOM 0 HE2 TYR A 56 4.741 -2.807 -7.049 1.00 0.00 H new ATOM 0 HH TYR A 56 3.963 -4.656 -9.803 1.00 0.00 H new ATOM 859 N VAL A 57 -0.588 2.210 -5.936 1.00 0.00 N ATOM 860 CA VAL A 57 -1.427 2.984 -5.014 1.00 0.00 C ATOM 861 C VAL A 57 -1.767 4.357 -5.618 1.00 0.00 C ATOM 862 O VAL A 57 -1.378 4.671 -6.748 1.00 0.00 O ATOM 863 CB VAL A 57 -0.709 3.161 -3.616 1.00 0.00 C ATOM 864 CG1 VAL A 57 -0.455 1.795 -2.922 1.00 0.00 C ATOM 865 CG2 VAL A 57 0.609 3.978 -3.735 1.00 0.00 C ATOM 0 H VAL A 57 0.379 2.532 -5.976 1.00 0.00 H new ATOM 0 HA VAL A 57 -2.355 2.434 -4.856 1.00 0.00 H new ATOM 0 HB VAL A 57 -1.392 3.732 -2.987 1.00 0.00 H new ATOM 0 HG11 VAL A 57 0.040 1.960 -1.965 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -1.406 1.289 -2.757 1.00 0.00 H new ATOM 0 HG13 VAL A 57 0.180 1.177 -3.557 1.00 0.00 H new ATOM 0 HG21 VAL A 57 1.067 4.074 -2.751 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.296 3.464 -4.407 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.388 4.969 -4.131 1.00 0.00 H new ATOM 875 N GLN A 58 -2.526 5.156 -4.865 1.00 0.00 N ATOM 876 CA GLN A 58 -2.866 6.532 -5.229 1.00 0.00 C ATOM 877 C GLN A 58 -2.678 7.436 -4.006 1.00 0.00 C ATOM 878 O GLN A 58 -3.260 7.179 -2.938 1.00 0.00 O ATOM 879 CB GLN A 58 -4.322 6.624 -5.762 1.00 0.00 C ATOM 880 CG GLN A 58 -4.775 8.038 -6.209 1.00 0.00 C ATOM 881 CD GLN A 58 -4.064 8.599 -7.464 1.00 0.00 C ATOM 882 OE1 GLN A 58 -2.900 8.299 -7.756 1.00 0.00 O ATOM 883 NE2 GLN A 58 -4.759 9.451 -8.209 1.00 0.00 N ATOM 0 H GLN A 58 -2.926 4.861 -3.974 1.00 0.00 H new ATOM 0 HA GLN A 58 -2.204 6.863 -6.029 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -4.426 5.943 -6.607 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -4.999 6.272 -4.984 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -5.848 8.013 -6.401 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -4.615 8.730 -5.382 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -5.718 9.687 -7.954 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -4.334 9.869 -9.037 1.00 0.00 H new ATOM 892 N LEU A 59 -1.850 8.480 -4.175 1.00 0.00 N ATOM 893 CA LEU A 59 -1.614 9.499 -3.148 1.00 0.00 C ATOM 894 C LEU A 59 -2.887 10.346 -2.995 1.00 0.00 C ATOM 895 O LEU A 59 -3.340 10.977 -3.961 1.00 0.00 O ATOM 896 CB LEU A 59 -0.399 10.378 -3.544 1.00 0.00 C ATOM 897 CG LEU A 59 0.942 9.609 -3.830 1.00 0.00 C ATOM 898 CD1 LEU A 59 2.046 10.595 -4.257 1.00 0.00 C ATOM 899 CD2 LEU A 59 1.392 8.743 -2.620 1.00 0.00 C ATOM 0 H LEU A 59 -1.324 8.638 -5.034 1.00 0.00 H new ATOM 0 HA LEU A 59 -1.384 9.027 -2.193 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -0.664 10.950 -4.433 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -0.219 11.097 -2.744 1.00 0.00 H new ATOM 0 HG LEU A 59 0.757 8.919 -4.654 1.00 0.00 H new ATOM 0 HD11 LEU A 59 2.968 10.047 -4.451 1.00 0.00 H new ATOM 0 HD12 LEU A 59 1.737 11.118 -5.162 1.00 0.00 H new ATOM 0 HD13 LEU A 59 2.215 11.319 -3.460 1.00 0.00 H new ATOM 0 HD21 LEU A 59 2.323 8.231 -2.865 1.00 0.00 H new ATOM 0 HD22 LEU A 59 1.548 9.384 -1.752 1.00 0.00 H new ATOM 0 HD23 LEU A 59 0.621 8.006 -2.393 1.00 0.00 H new ATOM 911 N LEU A 60 -3.487 10.301 -1.797 1.00 0.00 N ATOM 912 CA LEU A 60 -4.748 10.996 -1.505 1.00 0.00 C ATOM 913 C LEU A 60 -4.442 12.439 -1.036 1.00 0.00 C ATOM 914 O LEU A 60 -4.077 12.631 0.139 1.00 0.00 O ATOM 915 CB LEU A 60 -5.562 10.200 -0.446 1.00 0.00 C ATOM 916 CG LEU A 60 -5.864 8.705 -0.799 1.00 0.00 C ATOM 917 CD1 LEU A 60 -6.730 8.045 0.289 1.00 0.00 C ATOM 918 CD2 LEU A 60 -6.508 8.551 -2.200 1.00 0.00 C ATOM 919 OXT LEU A 60 -4.540 13.377 -1.854 1.00 0.00 O ATOM 0 H LEU A 60 -3.111 9.782 -1.003 1.00 0.00 H new ATOM 0 HA LEU A 60 -5.359 11.056 -2.406 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -5.018 10.228 0.498 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -6.510 10.713 -0.283 1.00 0.00 H new ATOM 0 HG LEU A 60 -4.907 8.185 -0.833 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -6.925 7.007 0.019 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -6.204 8.079 1.243 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -7.675 8.581 0.376 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -6.699 7.496 -2.399 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -7.448 9.102 -2.231 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -5.831 8.946 -2.957 1.00 0.00 H new TER 931 LEU A 60