USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 377 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -128:sc= -0.667 (180deg=-1.32) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.099) USER MOD Single : A 13 SER OG : rot 62:sc= -0.284 USER MOD Single : A 15 GLN : amide:sc= -0.133 K(o=-0.13,f=-1.2!) USER MOD Single : A 17 SER OG : rot -47:sc= 1.17 USER MOD Single : A 19 THR OG1 : rot -42:sc= 0.106 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 174:sc= 0 (180deg=-0.0294) USER MOD Single : A 36 THR OG1 : rot 53:sc= -1.54! USER MOD Single : A 40 LYS NZ :NH3+ -152:sc= -0.845 (180deg=-1.71!) USER MOD Single : A 43 LYS NZ :NH3+ -173:sc= -0.217 (180deg=-0.276) USER MOD Single : A 44 LYS NZ :NH3+ -154:sc= -0.57 (180deg=-1.5!) USER MOD Single : A 46 THR OG1 : rot -69:sc= 1.14 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -177:sc= -0.0227 (180deg=-0.0405) USER MOD Single : A 50 SER OG : rot 23:sc= 0.335 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 54.060 6.393 18.786 1.00 0.00 N ATOM 2 CA ALA A 1 53.264 5.165 19.067 1.00 0.00 C ATOM 3 C ALA A 1 52.857 4.499 17.760 1.00 0.00 C ATOM 4 O ALA A 1 51.795 4.789 17.210 1.00 0.00 O ATOM 5 CB ALA A 1 52.010 5.500 19.881 1.00 0.00 C ATOM 0 H1 ALA A 1 54.334 6.842 19.683 1.00 0.00 H new ATOM 0 H2 ALA A 1 54.915 6.138 18.251 1.00 0.00 H new ATOM 0 H3 ALA A 1 53.488 7.057 18.227 1.00 0.00 H new ATOM 0 HA ALA A 1 53.885 4.483 19.648 1.00 0.00 H new ATOM 0 HB1 ALA A 1 51.446 4.587 20.073 1.00 0.00 H new ATOM 0 HB2 ALA A 1 52.302 5.952 20.829 1.00 0.00 H new ATOM 0 HB3 ALA A 1 51.389 6.199 19.321 1.00 0.00 H new ATOM 13 N GLU A 2 53.708 3.606 17.267 1.00 0.00 N ATOM 14 CA GLU A 2 53.437 2.898 16.022 1.00 0.00 C ATOM 15 C GLU A 2 53.457 3.866 14.847 1.00 0.00 C ATOM 16 O GLU A 2 52.478 4.567 14.591 1.00 0.00 O ATOM 17 CB GLU A 2 52.082 2.203 16.102 1.00 0.00 C ATOM 18 CG GLU A 2 52.200 0.721 15.756 1.00 0.00 C ATOM 19 CD GLU A 2 52.181 -0.121 17.024 1.00 0.00 C ATOM 20 OE1 GLU A 2 52.863 0.256 18.001 1.00 0.00 O ATOM 21 OE2 GLU A 2 51.483 -1.157 17.041 1.00 0.00 O ATOM 0 H GLU A 2 54.591 3.355 17.711 1.00 0.00 H new ATOM 0 HA GLU A 2 54.213 2.148 15.870 1.00 0.00 H new ATOM 0 HB2 GLU A 2 51.673 2.313 17.106 1.00 0.00 H new ATOM 0 HB3 GLU A 2 51.383 2.684 15.418 1.00 0.00 H new ATOM 0 HG2 GLU A 2 51.378 0.426 15.103 1.00 0.00 H new ATOM 0 HG3 GLU A 2 53.124 0.541 15.206 1.00 0.00 H new ATOM 28 N GLY A 3 54.580 3.899 14.137 1.00 0.00 N ATOM 29 CA GLY A 3 54.737 4.778 12.988 1.00 0.00 C ATOM 30 C GLY A 3 54.598 6.237 13.400 1.00 0.00 C ATOM 31 O GLY A 3 53.808 6.571 14.284 1.00 0.00 O ATOM 0 H GLY A 3 55.397 3.324 14.340 1.00 0.00 H new ATOM 0 HA2 GLY A 3 55.713 4.616 12.531 1.00 0.00 H new ATOM 0 HA3 GLY A 3 53.988 4.535 12.234 1.00 0.00 H new ATOM 35 N ASP A 4 55.369 7.105 12.754 1.00 0.00 N ATOM 36 CA ASP A 4 55.330 8.532 13.052 1.00 0.00 C ATOM 37 C ASP A 4 53.922 9.080 12.845 1.00 0.00 C ATOM 38 O ASP A 4 53.550 10.095 13.432 1.00 0.00 O ATOM 39 CB ASP A 4 56.315 9.277 12.157 1.00 0.00 C ATOM 40 CG ASP A 4 56.928 10.451 12.910 1.00 0.00 C ATOM 41 OD1 ASP A 4 57.871 10.227 13.697 1.00 0.00 O ATOM 42 OD2 ASP A 4 56.460 11.593 12.713 1.00 0.00 O ATOM 0 H ASP A 4 56.029 6.845 12.021 1.00 0.00 H new ATOM 0 HA ASP A 4 55.612 8.679 14.095 1.00 0.00 H new ATOM 0 HB2 ASP A 4 57.101 8.598 11.825 1.00 0.00 H new ATOM 0 HB3 ASP A 4 55.805 9.636 11.263 1.00 0.00 H new ATOM 47 N ASP A 5 53.142 8.401 12.005 1.00 0.00 N ATOM 48 CA ASP A 5 51.768 8.814 11.711 1.00 0.00 C ATOM 49 C ASP A 5 51.044 9.245 12.985 1.00 0.00 C ATOM 50 O ASP A 5 50.567 8.407 13.751 1.00 0.00 O ATOM 51 CB ASP A 5 51.013 7.663 11.053 1.00 0.00 C ATOM 52 CG ASP A 5 49.902 8.203 10.163 1.00 0.00 C ATOM 53 OD1 ASP A 5 48.866 8.643 10.704 1.00 0.00 O ATOM 54 OD2 ASP A 5 50.069 8.184 8.925 1.00 0.00 O ATOM 0 H ASP A 5 53.439 7.558 11.513 1.00 0.00 H new ATOM 0 HA ASP A 5 51.803 9.665 11.030 1.00 0.00 H new ATOM 0 HB2 ASP A 5 51.701 7.058 10.462 1.00 0.00 H new ATOM 0 HB3 ASP A 5 50.591 7.011 11.818 1.00 0.00 H new ATOM 59 N PRO A 6 50.958 10.563 13.229 1.00 0.00 N ATOM 60 CA PRO A 6 50.296 11.113 14.414 1.00 0.00 C ATOM 61 C PRO A 6 48.803 11.330 14.194 1.00 0.00 C ATOM 62 O PRO A 6 48.035 11.430 15.151 1.00 0.00 O ATOM 63 CB PRO A 6 51.010 12.441 14.627 1.00 0.00 C ATOM 64 CG PRO A 6 51.550 12.843 13.285 1.00 0.00 C ATOM 65 CD PRO A 6 51.495 11.633 12.377 1.00 0.00 C ATOM 0 HA PRO A 6 50.357 10.441 15.270 1.00 0.00 H new ATOM 0 HB2 PRO A 6 50.324 13.195 15.013 1.00 0.00 H new ATOM 0 HB3 PRO A 6 51.814 12.339 15.356 1.00 0.00 H new ATOM 0 HG2 PRO A 6 50.962 13.660 12.867 1.00 0.00 H new ATOM 0 HG3 PRO A 6 52.575 13.203 13.379 1.00 0.00 H new ATOM 0 HD2 PRO A 6 50.855 11.813 11.513 1.00 0.00 H new ATOM 0 HD3 PRO A 6 52.483 11.378 11.994 1.00 0.00 H new ATOM 73 N ALA A 7 48.398 11.410 12.931 1.00 0.00 N ATOM 74 CA ALA A 7 46.996 11.623 12.587 1.00 0.00 C ATOM 75 C ALA A 7 46.122 10.492 13.122 1.00 0.00 C ATOM 76 O ALA A 7 44.905 10.643 13.228 1.00 0.00 O ATOM 77 CB ALA A 7 46.843 11.724 11.072 1.00 0.00 C ATOM 0 H ALA A 7 49.021 11.330 12.127 1.00 0.00 H new ATOM 0 HA ALA A 7 46.669 12.555 13.048 1.00 0.00 H new ATOM 0 HB1 ALA A 7 45.794 11.883 10.822 1.00 0.00 H new ATOM 0 HB2 ALA A 7 47.435 12.561 10.701 1.00 0.00 H new ATOM 0 HB3 ALA A 7 47.190 10.800 10.609 1.00 0.00 H new ATOM 83 N LYS A 8 46.742 9.359 13.458 1.00 0.00 N ATOM 84 CA LYS A 8 46.021 8.201 13.979 1.00 0.00 C ATOM 85 C LYS A 8 44.944 8.625 14.975 1.00 0.00 C ATOM 86 O LYS A 8 43.887 8.000 15.064 1.00 0.00 O ATOM 87 CB LYS A 8 47.011 7.244 14.641 1.00 0.00 C ATOM 88 CG LYS A 8 47.553 7.810 15.958 1.00 0.00 C ATOM 89 CD LYS A 8 48.340 6.757 16.760 1.00 0.00 C ATOM 90 CE LYS A 8 47.679 5.369 16.739 1.00 0.00 C ATOM 91 NZ LYS A 8 46.231 5.446 17.093 1.00 0.00 N ATOM 0 H LYS A 8 47.749 9.221 13.377 1.00 0.00 H new ATOM 0 HA LYS A 8 45.525 7.696 13.150 1.00 0.00 H new ATOM 0 HB2 LYS A 8 46.522 6.288 14.830 1.00 0.00 H new ATOM 0 HB3 LYS A 8 47.840 7.049 13.960 1.00 0.00 H new ATOM 0 HG2 LYS A 8 48.199 8.662 15.747 1.00 0.00 H new ATOM 0 HG3 LYS A 8 46.724 8.180 16.562 1.00 0.00 H new ATOM 0 HD2 LYS A 8 49.349 6.679 16.355 1.00 0.00 H new ATOM 0 HD3 LYS A 8 48.436 7.092 17.793 1.00 0.00 H new ATOM 0 HE2 LYS A 8 47.789 4.928 15.749 1.00 0.00 H new ATOM 0 HE3 LYS A 8 48.191 4.710 17.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 46.024 4.770 17.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 46.002 6.409 17.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 45.657 5.212 16.258 1.00 0.00 H new ATOM 105 N ALA A 9 45.217 9.693 15.716 1.00 0.00 N ATOM 106 CA ALA A 9 44.269 10.205 16.699 1.00 0.00 C ATOM 107 C ALA A 9 43.119 10.921 16.002 1.00 0.00 C ATOM 108 O ALA A 9 41.969 10.490 16.079 1.00 0.00 O ATOM 109 CB ALA A 9 44.973 11.164 17.654 1.00 0.00 C ATOM 0 H ALA A 9 46.087 10.221 15.655 1.00 0.00 H new ATOM 0 HA ALA A 9 43.868 9.365 17.267 1.00 0.00 H new ATOM 0 HB1 ALA A 9 44.257 11.541 18.384 1.00 0.00 H new ATOM 0 HB2 ALA A 9 45.776 10.639 18.171 1.00 0.00 H new ATOM 0 HB3 ALA A 9 45.390 11.999 17.090 1.00 0.00 H new ATOM 115 N ALA A 10 43.438 12.015 15.318 1.00 0.00 N ATOM 116 CA ALA A 10 42.434 12.796 14.605 1.00 0.00 C ATOM 117 C ALA A 10 41.689 11.922 13.602 1.00 0.00 C ATOM 118 O ALA A 10 40.517 12.158 13.309 1.00 0.00 O ATOM 119 CB ALA A 10 43.098 13.965 13.884 1.00 0.00 C ATOM 0 H ALA A 10 44.387 12.381 15.242 1.00 0.00 H new ATOM 0 HA ALA A 10 41.717 13.183 15.329 1.00 0.00 H new ATOM 0 HB1 ALA A 10 42.341 14.543 13.354 1.00 0.00 H new ATOM 0 HB2 ALA A 10 43.599 14.604 14.611 1.00 0.00 H new ATOM 0 HB3 ALA A 10 43.829 13.585 13.171 1.00 0.00 H new ATOM 125 N PHE A 11 42.375 10.911 13.076 1.00 0.00 N ATOM 126 CA PHE A 11 41.772 10.003 12.101 1.00 0.00 C ATOM 127 C PHE A 11 40.621 9.231 12.736 1.00 0.00 C ATOM 128 O PHE A 11 39.559 9.073 12.136 1.00 0.00 O ATOM 129 CB PHE A 11 42.815 9.023 11.563 1.00 0.00 C ATOM 130 CG PHE A 11 42.795 8.916 10.049 1.00 0.00 C ATOM 131 CD1 PHE A 11 41.732 8.282 9.418 1.00 0.00 C ATOM 132 CD2 PHE A 11 43.830 9.449 9.286 1.00 0.00 C ATOM 133 CE1 PHE A 11 41.705 8.181 8.037 1.00 0.00 C ATOM 134 CE2 PHE A 11 43.796 9.345 7.904 1.00 0.00 C ATOM 135 CZ PHE A 11 42.736 8.711 7.281 1.00 0.00 C ATOM 0 H PHE A 11 43.346 10.699 13.307 1.00 0.00 H new ATOM 0 HA PHE A 11 41.388 10.599 11.273 1.00 0.00 H new ATOM 0 HB2 PHE A 11 43.806 9.340 11.887 1.00 0.00 H new ATOM 0 HB3 PHE A 11 42.638 8.038 11.995 1.00 0.00 H new ATOM 0 HD1 PHE A 11 40.926 7.867 10.005 1.00 0.00 H new ATOM 0 HD2 PHE A 11 44.659 9.943 9.770 1.00 0.00 H new ATOM 0 HE1 PHE A 11 40.878 7.688 7.549 1.00 0.00 H new ATOM 0 HE2 PHE A 11 44.599 9.760 7.312 1.00 0.00 H new ATOM 0 HZ PHE A 11 42.713 8.630 6.204 1.00 0.00 H new ATOM 145 N ASN A 12 40.844 8.746 13.953 1.00 0.00 N ATOM 146 CA ASN A 12 39.829 7.980 14.672 1.00 0.00 C ATOM 147 C ASN A 12 38.724 8.891 15.194 1.00 0.00 C ATOM 148 O ASN A 12 37.545 8.540 15.143 1.00 0.00 O ATOM 149 CB ASN A 12 40.473 7.231 15.834 1.00 0.00 C ATOM 150 CG ASN A 12 39.632 6.016 16.205 1.00 0.00 C ATOM 151 OD1 ASN A 12 39.429 5.117 15.390 1.00 0.00 O ATOM 152 ND2 ASN A 12 39.141 5.992 17.438 1.00 0.00 N ATOM 0 H ASN A 12 41.719 8.869 14.463 1.00 0.00 H new ATOM 0 HA ASN A 12 39.385 7.266 13.979 1.00 0.00 H new ATOM 0 HB2 ASN A 12 41.480 6.916 15.560 1.00 0.00 H new ATOM 0 HB3 ASN A 12 40.569 7.893 16.695 1.00 0.00 H new ATOM 0 HD21 ASN A 12 38.569 5.205 17.744 1.00 0.00 H new ATOM 0 HD22 ASN A 12 39.336 6.761 18.080 1.00 0.00 H new ATOM 159 N SER A 13 39.107 10.055 15.708 1.00 0.00 N ATOM 160 CA SER A 13 38.143 11.007 16.252 1.00 0.00 C ATOM 161 C SER A 13 37.369 11.700 15.136 1.00 0.00 C ATOM 162 O SER A 13 36.182 11.991 15.284 1.00 0.00 O ATOM 163 CB SER A 13 38.862 12.048 17.104 1.00 0.00 C ATOM 164 OG SER A 13 40.231 11.712 17.252 1.00 0.00 O ATOM 0 H SER A 13 40.078 10.363 15.760 1.00 0.00 H new ATOM 0 HA SER A 13 37.435 10.457 16.872 1.00 0.00 H new ATOM 0 HB2 SER A 13 38.771 13.031 16.641 1.00 0.00 H new ATOM 0 HB3 SER A 13 38.390 12.113 18.084 1.00 0.00 H new ATOM 0 HG SER A 13 40.661 11.698 16.372 1.00 0.00 H new ATOM 170 N LEU A 14 38.041 11.973 14.022 1.00 0.00 N ATOM 171 CA LEU A 14 37.403 12.644 12.895 1.00 0.00 C ATOM 172 C LEU A 14 36.386 11.725 12.228 1.00 0.00 C ATOM 173 O LEU A 14 35.299 12.160 11.851 1.00 0.00 O ATOM 174 CB LEU A 14 38.456 13.083 11.878 1.00 0.00 C ATOM 175 CG LEU A 14 37.808 13.786 10.666 1.00 0.00 C ATOM 176 CD1 LEU A 14 37.428 15.235 11.001 1.00 0.00 C ATOM 177 CD2 LEU A 14 38.730 13.769 9.436 1.00 0.00 C ATOM 0 H LEU A 14 39.023 11.741 13.876 1.00 0.00 H new ATOM 0 HA LEU A 14 36.882 13.525 13.270 1.00 0.00 H new ATOM 0 HB2 LEU A 14 39.166 13.758 12.355 1.00 0.00 H new ATOM 0 HB3 LEU A 14 39.020 12.215 11.538 1.00 0.00 H new ATOM 0 HG LEU A 14 36.903 13.226 10.428 1.00 0.00 H new ATOM 0 HD11 LEU A 14 36.974 15.703 10.128 1.00 0.00 H new ATOM 0 HD12 LEU A 14 36.717 15.243 11.827 1.00 0.00 H new ATOM 0 HD13 LEU A 14 38.322 15.789 11.286 1.00 0.00 H new ATOM 0 HD21 LEU A 14 38.237 14.273 8.605 1.00 0.00 H new ATOM 0 HD22 LEU A 14 39.661 14.284 9.672 1.00 0.00 H new ATOM 0 HD23 LEU A 14 38.946 12.738 9.158 1.00 0.00 H new ATOM 189 N GLN A 15 36.745 10.453 12.082 1.00 0.00 N ATOM 190 CA GLN A 15 35.862 9.475 11.454 1.00 0.00 C ATOM 191 C GLN A 15 34.496 9.476 12.128 1.00 0.00 C ATOM 192 O GLN A 15 33.470 9.297 11.472 1.00 0.00 O ATOM 193 CB GLN A 15 36.484 8.085 11.539 1.00 0.00 C ATOM 194 CG GLN A 15 35.601 7.036 10.867 1.00 0.00 C ATOM 195 CD GLN A 15 35.907 5.653 11.427 1.00 0.00 C ATOM 196 OE1 GLN A 15 36.171 5.498 12.620 1.00 0.00 O ATOM 197 NE2 GLN A 15 35.869 4.642 10.565 1.00 0.00 N ATOM 0 H GLN A 15 37.641 10.075 12.390 1.00 0.00 H new ATOM 0 HA GLN A 15 35.731 9.747 10.407 1.00 0.00 H new ATOM 0 HB2 GLN A 15 37.465 8.094 11.064 1.00 0.00 H new ATOM 0 HB3 GLN A 15 36.638 7.817 12.584 1.00 0.00 H new ATOM 0 HG2 GLN A 15 34.550 7.277 11.028 1.00 0.00 H new ATOM 0 HG3 GLN A 15 35.768 7.045 9.790 1.00 0.00 H new ATOM 0 HE21 GLN A 15 35.646 4.816 9.585 1.00 0.00 H new ATOM 0 HE22 GLN A 15 36.063 3.693 10.884 1.00 0.00 H new ATOM 206 N ALA A 16 34.487 9.673 13.442 1.00 0.00 N ATOM 207 CA ALA A 16 33.242 9.691 14.206 1.00 0.00 C ATOM 208 C ALA A 16 32.438 10.957 13.924 1.00 0.00 C ATOM 209 O ALA A 16 31.258 11.039 14.266 1.00 0.00 O ATOM 210 CB ALA A 16 33.544 9.592 15.697 1.00 0.00 C ATOM 0 H ALA A 16 35.327 9.823 14.001 1.00 0.00 H new ATOM 0 HA ALA A 16 32.645 8.833 13.898 1.00 0.00 H new ATOM 0 HB1 ALA A 16 32.610 9.606 16.259 1.00 0.00 H new ATOM 0 HB2 ALA A 16 34.075 8.662 15.900 1.00 0.00 H new ATOM 0 HB3 ALA A 16 34.163 10.437 16.000 1.00 0.00 H new ATOM 216 N SER A 17 33.075 11.943 13.303 1.00 0.00 N ATOM 217 CA SER A 17 32.409 13.203 12.984 1.00 0.00 C ATOM 218 C SER A 17 32.112 13.289 11.491 1.00 0.00 C ATOM 219 O SER A 17 31.121 13.892 11.080 1.00 0.00 O ATOM 220 CB SER A 17 33.284 14.378 13.406 1.00 0.00 C ATOM 221 OG SER A 17 34.411 14.490 12.547 1.00 0.00 O ATOM 0 H SER A 17 34.051 11.896 13.010 1.00 0.00 H new ATOM 0 HA SER A 17 31.467 13.243 13.530 1.00 0.00 H new ATOM 0 HB2 SER A 17 32.704 15.300 13.377 1.00 0.00 H new ATOM 0 HB3 SER A 17 33.615 14.242 14.435 1.00 0.00 H new ATOM 0 HG SER A 17 34.822 13.608 12.430 1.00 0.00 H new ATOM 227 N ALA A 18 32.974 12.679 10.685 1.00 0.00 N ATOM 228 CA ALA A 18 32.809 12.681 9.237 1.00 0.00 C ATOM 229 C ALA A 18 32.208 11.363 8.781 1.00 0.00 C ATOM 230 O ALA A 18 32.857 10.574 8.095 1.00 0.00 O ATOM 231 CB ALA A 18 34.153 12.895 8.558 1.00 0.00 C ATOM 0 H ALA A 18 33.798 12.175 11.013 1.00 0.00 H new ATOM 0 HA ALA A 18 32.138 13.494 8.961 1.00 0.00 H new ATOM 0 HB1 ALA A 18 34.018 12.895 7.476 1.00 0.00 H new ATOM 0 HB2 ALA A 18 34.571 13.852 8.871 1.00 0.00 H new ATOM 0 HB3 ALA A 18 34.835 12.092 8.839 1.00 0.00 H new ATOM 237 N THR A 19 30.966 11.130 9.176 1.00 0.00 N ATOM 238 CA THR A 19 30.264 9.898 8.820 1.00 0.00 C ATOM 239 C THR A 19 29.925 9.848 7.328 1.00 0.00 C ATOM 240 O THR A 19 29.415 8.839 6.841 1.00 0.00 O ATOM 241 CB THR A 19 28.997 9.734 9.674 1.00 0.00 C ATOM 242 OG1 THR A 19 28.594 8.373 9.673 1.00 0.00 O ATOM 243 CG2 THR A 19 27.840 10.613 9.179 1.00 0.00 C ATOM 0 H THR A 19 30.419 11.777 9.744 1.00 0.00 H new ATOM 0 HA THR A 19 30.935 9.064 9.028 1.00 0.00 H new ATOM 0 HB THR A 19 29.242 10.056 10.686 1.00 0.00 H new ATOM 0 HG1 THR A 19 28.684 8.006 8.769 1.00 0.00 H new ATOM 0 HG21 THR A 19 26.969 10.460 9.816 1.00 0.00 H new ATOM 0 HG22 THR A 19 28.137 11.661 9.216 1.00 0.00 H new ATOM 0 HG23 THR A 19 27.591 10.343 8.153 1.00 0.00 H new ATOM 251 N GLU A 20 30.215 10.925 6.599 1.00 0.00 N ATOM 252 CA GLU A 20 29.940 10.969 5.168 1.00 0.00 C ATOM 253 C GLU A 20 31.035 10.243 4.388 1.00 0.00 C ATOM 254 O GLU A 20 30.986 10.165 3.161 1.00 0.00 O ATOM 255 CB GLU A 20 29.861 12.429 4.709 1.00 0.00 C ATOM 256 CG GLU A 20 28.511 12.785 4.073 1.00 0.00 C ATOM 257 CD GLU A 20 28.543 14.217 3.554 1.00 0.00 C ATOM 258 OE1 GLU A 20 28.291 15.145 4.351 1.00 0.00 O ATOM 259 OE2 GLU A 20 28.818 14.409 2.351 1.00 0.00 O ATOM 0 H GLU A 20 30.638 11.773 6.975 1.00 0.00 H new ATOM 0 HA GLU A 20 28.989 10.471 4.977 1.00 0.00 H new ATOM 0 HB2 GLU A 20 30.038 13.083 5.563 1.00 0.00 H new ATOM 0 HB3 GLU A 20 30.657 12.622 3.990 1.00 0.00 H new ATOM 0 HG2 GLU A 20 28.292 12.098 3.256 1.00 0.00 H new ATOM 0 HG3 GLU A 20 27.713 12.673 4.807 1.00 0.00 H new ATOM 266 N TYR A 21 32.025 9.715 5.104 1.00 0.00 N ATOM 267 CA TYR A 21 33.132 8.999 4.478 1.00 0.00 C ATOM 268 C TYR A 21 32.951 7.485 4.590 1.00 0.00 C ATOM 269 O TYR A 21 33.786 6.722 4.104 1.00 0.00 O ATOM 270 CB TYR A 21 34.442 9.403 5.143 1.00 0.00 C ATOM 271 CG TYR A 21 35.037 10.664 4.551 1.00 0.00 C ATOM 272 CD1 TYR A 21 34.389 11.875 4.737 1.00 0.00 C ATOM 273 CD2 TYR A 21 36.224 10.625 3.827 1.00 0.00 C ATOM 274 CE1 TYR A 21 34.919 13.038 4.203 1.00 0.00 C ATOM 275 CE2 TYR A 21 36.749 11.791 3.296 1.00 0.00 C ATOM 276 CZ TYR A 21 36.096 12.991 3.486 1.00 0.00 C ATOM 277 OH TYR A 21 36.620 14.147 2.957 1.00 0.00 O ATOM 0 H TYR A 21 32.082 9.770 6.121 1.00 0.00 H new ATOM 0 HA TYR A 21 33.151 9.263 3.421 1.00 0.00 H new ATOM 0 HB2 TYR A 21 34.272 9.553 6.209 1.00 0.00 H new ATOM 0 HB3 TYR A 21 35.160 8.588 5.046 1.00 0.00 H new ATOM 0 HD1 TYR A 21 33.468 11.912 5.300 1.00 0.00 H new ATOM 0 HD2 TYR A 21 36.736 9.686 3.679 1.00 0.00 H new ATOM 0 HE1 TYR A 21 34.411 13.980 4.348 1.00 0.00 H new ATOM 0 HE2 TYR A 21 37.670 11.761 2.733 1.00 0.00 H new ATOM 0 HH TYR A 21 37.452 13.942 2.482 1.00 0.00 H new ATOM 287 N ILE A 22 31.865 7.049 5.224 1.00 0.00 N ATOM 288 CA ILE A 22 31.599 5.622 5.381 1.00 0.00 C ATOM 289 C ILE A 22 30.780 5.125 4.203 1.00 0.00 C ATOM 290 O ILE A 22 29.564 4.952 4.296 1.00 0.00 O ATOM 291 CB ILE A 22 30.834 5.356 6.677 1.00 0.00 C ATOM 292 CG1 ILE A 22 31.583 5.906 7.930 1.00 0.00 C ATOM 293 CG2 ILE A 22 30.526 3.856 6.823 1.00 0.00 C ATOM 294 CD1 ILE A 22 30.978 5.364 9.229 1.00 0.00 C ATOM 0 H ILE A 22 31.159 7.660 5.635 1.00 0.00 H new ATOM 0 HA ILE A 22 32.551 5.093 5.420 1.00 0.00 H new ATOM 0 HB ILE A 22 29.890 5.898 6.616 1.00 0.00 H new ATOM 0 HG12 ILE A 22 32.636 5.631 7.875 1.00 0.00 H new ATOM 0 HG13 ILE A 22 31.538 6.995 7.933 1.00 0.00 H new ATOM 0 HG21 ILE A 22 29.981 3.685 7.751 1.00 0.00 H new ATOM 0 HG22 ILE A 22 29.919 3.525 5.980 1.00 0.00 H new ATOM 0 HG23 ILE A 22 31.459 3.293 6.841 1.00 0.00 H new ATOM 0 HD11 ILE A 22 31.525 5.768 10.081 1.00 0.00 H new ATOM 0 HD12 ILE A 22 29.932 5.662 9.295 1.00 0.00 H new ATOM 0 HD13 ILE A 22 31.047 4.276 9.236 1.00 0.00 H new ATOM 306 N GLY A 23 31.464 4.901 3.100 1.00 0.00 N ATOM 307 CA GLY A 23 30.835 4.423 1.873 1.00 0.00 C ATOM 308 C GLY A 23 31.737 4.695 0.677 1.00 0.00 C ATOM 309 O GLY A 23 31.927 3.832 -0.182 1.00 0.00 O ATOM 0 H GLY A 23 32.471 5.043 3.023 1.00 0.00 H new ATOM 0 HA2 GLY A 23 30.635 3.354 1.951 1.00 0.00 H new ATOM 0 HA3 GLY A 23 29.874 4.917 1.732 1.00 0.00 H new ATOM 313 N TYR A 24 32.292 5.901 0.628 1.00 0.00 N ATOM 314 CA TYR A 24 33.178 6.298 -0.460 1.00 0.00 C ATOM 315 C TYR A 24 34.630 6.022 -0.088 1.00 0.00 C ATOM 316 O TYR A 24 35.452 5.705 -0.947 1.00 0.00 O ATOM 317 CB TYR A 24 32.985 7.779 -0.760 1.00 0.00 C ATOM 318 CG TYR A 24 31.524 8.185 -0.755 1.00 0.00 C ATOM 319 CD1 TYR A 24 30.703 7.801 -1.806 1.00 0.00 C ATOM 320 CD2 TYR A 24 30.995 8.936 0.292 1.00 0.00 C ATOM 321 CE1 TYR A 24 29.367 8.164 -1.813 1.00 0.00 C ATOM 322 CE2 TYR A 24 29.657 9.295 0.277 1.00 0.00 C ATOM 323 CZ TYR A 24 28.851 8.909 -0.773 1.00 0.00 C ATOM 324 OH TYR A 24 27.522 9.267 -0.784 1.00 0.00 O ATOM 0 H TYR A 24 32.143 6.623 1.332 1.00 0.00 H new ATOM 0 HA TYR A 24 32.933 5.717 -1.349 1.00 0.00 H new ATOM 0 HB2 TYR A 24 33.526 8.370 -0.021 1.00 0.00 H new ATOM 0 HB3 TYR A 24 33.420 8.009 -1.733 1.00 0.00 H new ATOM 0 HD1 TYR A 24 31.107 7.218 -2.620 1.00 0.00 H new ATOM 0 HD2 TYR A 24 31.627 9.238 1.114 1.00 0.00 H new ATOM 0 HE1 TYR A 24 28.730 7.864 -2.632 1.00 0.00 H new ATOM 0 HE2 TYR A 24 29.245 9.877 1.088 1.00 0.00 H new ATOM 0 HH TYR A 24 27.317 9.788 0.020 1.00 0.00 H new ATOM 334 N ALA A 25 34.937 6.139 1.201 1.00 0.00 N ATOM 335 CA ALA A 25 36.289 5.898 1.695 1.00 0.00 C ATOM 336 C ALA A 25 36.662 4.431 1.523 1.00 0.00 C ATOM 337 O ALA A 25 37.838 4.088 1.400 1.00 0.00 O ATOM 338 CB ALA A 25 36.379 6.289 3.168 1.00 0.00 C ATOM 0 H ALA A 25 34.266 6.400 1.924 1.00 0.00 H new ATOM 0 HA ALA A 25 36.987 6.506 1.119 1.00 0.00 H new ATOM 0 HB1 ALA A 25 37.390 6.107 3.532 1.00 0.00 H new ATOM 0 HB2 ALA A 25 36.138 7.346 3.279 1.00 0.00 H new ATOM 0 HB3 ALA A 25 35.673 5.693 3.746 1.00 0.00 H new ATOM 344 N TRP A 26 35.651 3.566 1.512 1.00 0.00 N ATOM 345 CA TRP A 26 35.871 2.132 1.351 1.00 0.00 C ATOM 346 C TRP A 26 36.482 1.847 -0.016 1.00 0.00 C ATOM 347 O TRP A 26 37.448 1.093 -0.133 1.00 0.00 O ATOM 348 CB TRP A 26 34.550 1.374 1.498 1.00 0.00 C ATOM 349 CG TRP A 26 34.534 0.459 2.684 1.00 0.00 C ATOM 350 CD1 TRP A 26 34.030 0.734 3.926 1.00 0.00 C ATOM 351 CD2 TRP A 26 35.044 -0.891 2.744 1.00 0.00 C ATOM 352 NE1 TRP A 26 34.202 -0.361 4.724 1.00 0.00 N ATOM 353 CE2 TRP A 26 34.814 -1.366 4.041 1.00 0.00 C ATOM 354 CE3 TRP A 26 35.669 -1.737 1.828 1.00 0.00 C ATOM 355 CZ2 TRP A 26 35.187 -2.641 4.434 1.00 0.00 C ATOM 356 CZ3 TRP A 26 36.045 -3.015 2.214 1.00 0.00 C ATOM 357 CH2 TRP A 26 35.805 -3.464 3.506 1.00 0.00 C ATOM 0 H TRP A 26 34.672 3.833 1.613 1.00 0.00 H new ATOM 0 HA TRP A 26 36.559 1.795 2.126 1.00 0.00 H new ATOM 0 HB2 TRP A 26 33.733 2.090 1.587 1.00 0.00 H new ATOM 0 HB3 TRP A 26 34.367 0.793 0.594 1.00 0.00 H new ATOM 0 HD1 TRP A 26 33.571 1.665 4.226 1.00 0.00 H new ATOM 0 HE1 TRP A 26 33.911 -0.418 5.700 1.00 0.00 H new ATOM 0 HE3 TRP A 26 35.860 -1.398 0.821 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 35.000 -2.986 5.440 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 36.529 -3.668 1.503 1.00 0.00 H new ATOM 0 HH2 TRP A 26 36.102 -4.463 3.790 1.00 0.00 H new ATOM 368 N ALA A 27 35.908 2.458 -1.047 1.00 0.00 N ATOM 369 CA ALA A 27 36.388 2.279 -2.413 1.00 0.00 C ATOM 370 C ALA A 27 37.834 2.743 -2.532 1.00 0.00 C ATOM 371 O ALA A 27 38.594 2.236 -3.358 1.00 0.00 O ATOM 372 CB ALA A 27 35.508 3.069 -3.381 1.00 0.00 C ATOM 0 H ALA A 27 35.107 3.084 -0.962 1.00 0.00 H new ATOM 0 HA ALA A 27 36.338 1.220 -2.665 1.00 0.00 H new ATOM 0 HB1 ALA A 27 35.872 2.931 -4.399 1.00 0.00 H new ATOM 0 HB2 ALA A 27 34.480 2.713 -3.312 1.00 0.00 H new ATOM 0 HB3 ALA A 27 35.543 4.128 -3.124 1.00 0.00 H new ATOM 378 N MET A 28 38.211 3.709 -1.700 1.00 0.00 N ATOM 379 CA MET A 28 39.569 4.243 -1.708 1.00 0.00 C ATOM 380 C MET A 28 40.480 3.376 -0.849 1.00 0.00 C ATOM 381 O MET A 28 41.607 3.068 -1.236 1.00 0.00 O ATOM 382 CB MET A 28 39.572 5.681 -1.176 1.00 0.00 C ATOM 383 CG MET A 28 39.664 6.728 -2.293 1.00 0.00 C ATOM 384 SD MET A 28 41.056 6.452 -3.403 1.00 0.00 S ATOM 385 CE MET A 28 42.354 7.358 -2.549 1.00 0.00 C ATOM 0 H MET A 28 37.594 4.139 -1.011 1.00 0.00 H new ATOM 0 HA MET A 28 39.939 4.240 -2.733 1.00 0.00 H new ATOM 0 HB2 MET A 28 38.664 5.852 -0.598 1.00 0.00 H new ATOM 0 HB3 MET A 28 40.412 5.809 -0.494 1.00 0.00 H new ATOM 0 HG2 MET A 28 38.739 6.718 -2.870 1.00 0.00 H new ATOM 0 HG3 MET A 28 39.752 7.719 -1.848 1.00 0.00 H new ATOM 0 HE1 MET A 28 43.305 7.195 -3.055 1.00 0.00 H new ATOM 0 HE2 MET A 28 42.118 8.422 -2.554 1.00 0.00 H new ATOM 0 HE3 MET A 28 42.426 7.007 -1.520 1.00 0.00 H new ATOM 395 N VAL A 29 39.985 2.984 0.320 1.00 0.00 N ATOM 396 CA VAL A 29 40.746 2.154 1.240 1.00 0.00 C ATOM 397 C VAL A 29 41.268 0.909 0.527 1.00 0.00 C ATOM 398 O VAL A 29 42.416 0.509 0.718 1.00 0.00 O ATOM 399 CB VAL A 29 39.855 1.762 2.420 1.00 0.00 C ATOM 400 CG1 VAL A 29 40.535 0.719 3.299 1.00 0.00 C ATOM 401 CG2 VAL A 29 39.492 2.993 3.245 1.00 0.00 C ATOM 0 H VAL A 29 39.053 3.231 0.652 1.00 0.00 H new ATOM 0 HA VAL A 29 41.604 2.716 1.609 1.00 0.00 H new ATOM 0 HB VAL A 29 38.941 1.324 2.020 1.00 0.00 H new ATOM 0 HG11 VAL A 29 39.879 0.459 4.130 1.00 0.00 H new ATOM 0 HG12 VAL A 29 40.744 -0.173 2.709 1.00 0.00 H new ATOM 0 HG13 VAL A 29 41.469 1.124 3.688 1.00 0.00 H new ATOM 0 HG21 VAL A 29 38.858 2.697 4.081 1.00 0.00 H new ATOM 0 HG22 VAL A 29 40.402 3.457 3.626 1.00 0.00 H new ATOM 0 HG23 VAL A 29 38.957 3.706 2.618 1.00 0.00 H new ATOM 411 N VAL A 30 40.414 0.295 -0.284 1.00 0.00 N ATOM 412 CA VAL A 30 40.774 -0.906 -1.015 1.00 0.00 C ATOM 413 C VAL A 30 41.935 -0.646 -1.969 1.00 0.00 C ATOM 414 O VAL A 30 42.831 -1.480 -2.107 1.00 0.00 O ATOM 415 CB VAL A 30 39.561 -1.392 -1.794 1.00 0.00 C ATOM 416 CG1 VAL A 30 39.878 -2.697 -2.498 1.00 0.00 C ATOM 417 CG2 VAL A 30 38.361 -1.562 -0.866 1.00 0.00 C ATOM 0 H VAL A 30 39.460 0.616 -0.450 1.00 0.00 H new ATOM 0 HA VAL A 30 41.093 -1.668 -0.303 1.00 0.00 H new ATOM 0 HB VAL A 30 39.309 -0.644 -2.546 1.00 0.00 H new ATOM 0 HG11 VAL A 30 39.002 -3.034 -3.052 1.00 0.00 H new ATOM 0 HG12 VAL A 30 40.708 -2.546 -3.189 1.00 0.00 H new ATOM 0 HG13 VAL A 30 40.153 -3.451 -1.760 1.00 0.00 H new ATOM 0 HG21 VAL A 30 37.503 -1.910 -1.441 1.00 0.00 H new ATOM 0 HG22 VAL A 30 38.600 -2.292 -0.092 1.00 0.00 H new ATOM 0 HG23 VAL A 30 38.122 -0.605 -0.401 1.00 0.00 H new ATOM 427 N VAL A 31 41.911 0.502 -2.635 1.00 0.00 N ATOM 428 CA VAL A 31 42.951 0.862 -3.586 1.00 0.00 C ATOM 429 C VAL A 31 44.255 1.232 -2.880 1.00 0.00 C ATOM 430 O VAL A 31 45.297 1.356 -3.524 1.00 0.00 O ATOM 431 CB VAL A 31 42.465 2.027 -4.438 1.00 0.00 C ATOM 432 CG1 VAL A 31 43.538 2.452 -5.424 1.00 0.00 C ATOM 433 CG2 VAL A 31 41.186 1.650 -5.180 1.00 0.00 C ATOM 0 H VAL A 31 41.177 1.203 -2.532 1.00 0.00 H new ATOM 0 HA VAL A 31 43.157 -0.002 -4.219 1.00 0.00 H new ATOM 0 HB VAL A 31 42.250 2.867 -3.777 1.00 0.00 H new ATOM 0 HG11 VAL A 31 43.172 3.285 -6.023 1.00 0.00 H new ATOM 0 HG12 VAL A 31 44.430 2.761 -4.880 1.00 0.00 H new ATOM 0 HG13 VAL A 31 43.783 1.615 -6.078 1.00 0.00 H new ATOM 0 HG21 VAL A 31 40.853 2.494 -5.784 1.00 0.00 H new ATOM 0 HG22 VAL A 31 41.380 0.795 -5.828 1.00 0.00 H new ATOM 0 HG23 VAL A 31 40.410 1.391 -4.459 1.00 0.00 H new ATOM 443 N ILE A 32 44.199 1.417 -1.566 1.00 0.00 N ATOM 444 CA ILE A 32 45.387 1.784 -0.794 1.00 0.00 C ATOM 445 C ILE A 32 46.007 0.563 -0.114 1.00 0.00 C ATOM 446 O ILE A 32 47.230 0.444 -0.039 1.00 0.00 O ATOM 447 CB ILE A 32 45.027 2.842 0.250 1.00 0.00 C ATOM 448 CG1 ILE A 32 44.525 4.113 -0.437 1.00 0.00 C ATOM 449 CG2 ILE A 32 46.226 3.159 1.142 1.00 0.00 C ATOM 450 CD1 ILE A 32 44.263 5.229 0.571 1.00 0.00 C ATOM 0 H ILE A 32 43.348 1.320 -1.012 1.00 0.00 H new ATOM 0 HA ILE A 32 46.124 2.195 -1.484 1.00 0.00 H new ATOM 0 HB ILE A 32 44.232 2.444 0.880 1.00 0.00 H new ATOM 0 HG12 ILE A 32 45.261 4.447 -1.168 1.00 0.00 H new ATOM 0 HG13 ILE A 32 43.608 3.894 -0.985 1.00 0.00 H new ATOM 0 HG21 ILE A 32 45.944 3.914 1.876 1.00 0.00 H new ATOM 0 HG22 ILE A 32 46.545 2.253 1.658 1.00 0.00 H new ATOM 0 HG23 ILE A 32 47.045 3.536 0.530 1.00 0.00 H new ATOM 0 HD11 ILE A 32 43.908 6.116 0.047 1.00 0.00 H new ATOM 0 HD12 ILE A 32 43.508 4.903 1.286 1.00 0.00 H new ATOM 0 HD13 ILE A 32 45.186 5.465 1.100 1.00 0.00 H new ATOM 462 N VAL A 33 45.165 -0.337 0.390 1.00 0.00 N ATOM 463 CA VAL A 33 45.633 -1.533 1.070 1.00 0.00 C ATOM 464 C VAL A 33 46.748 -2.217 0.284 1.00 0.00 C ATOM 465 O VAL A 33 47.721 -2.697 0.864 1.00 0.00 O ATOM 466 CB VAL A 33 44.468 -2.495 1.264 1.00 0.00 C ATOM 467 CG1 VAL A 33 44.889 -3.643 2.155 1.00 0.00 C ATOM 468 CG2 VAL A 33 43.259 -1.780 1.866 1.00 0.00 C ATOM 0 H VAL A 33 44.150 -0.255 0.337 1.00 0.00 H new ATOM 0 HA VAL A 33 46.037 -1.242 2.040 1.00 0.00 H new ATOM 0 HB VAL A 33 44.180 -2.884 0.287 1.00 0.00 H new ATOM 0 HG11 VAL A 33 44.050 -4.326 2.289 1.00 0.00 H new ATOM 0 HG12 VAL A 33 45.721 -4.175 1.694 1.00 0.00 H new ATOM 0 HG13 VAL A 33 45.200 -3.256 3.125 1.00 0.00 H new ATOM 0 HG21 VAL A 33 42.442 -2.491 1.993 1.00 0.00 H new ATOM 0 HG22 VAL A 33 43.530 -1.361 2.835 1.00 0.00 H new ATOM 0 HG23 VAL A 33 42.941 -0.978 1.199 1.00 0.00 H new ATOM 478 N GLY A 34 46.604 -2.261 -1.036 1.00 0.00 N ATOM 479 CA GLY A 34 47.606 -2.893 -1.891 1.00 0.00 C ATOM 480 C GLY A 34 48.667 -1.888 -2.313 1.00 0.00 C ATOM 481 O GLY A 34 49.857 -2.097 -2.077 1.00 0.00 O ATOM 0 H GLY A 34 45.807 -1.869 -1.537 1.00 0.00 H new ATOM 0 HA2 GLY A 34 48.074 -3.721 -1.359 1.00 0.00 H new ATOM 0 HA3 GLY A 34 47.124 -3.313 -2.774 1.00 0.00 H new ATOM 485 N ALA A 35 48.238 -0.791 -2.932 1.00 0.00 N ATOM 486 CA ALA A 35 49.167 0.247 -3.375 1.00 0.00 C ATOM 487 C ALA A 35 50.112 0.611 -2.238 1.00 0.00 C ATOM 488 O ALA A 35 51.258 1.000 -2.464 1.00 0.00 O ATOM 489 CB ALA A 35 48.400 1.484 -3.833 1.00 0.00 C ATOM 0 H ALA A 35 47.258 -0.598 -3.138 1.00 0.00 H new ATOM 0 HA ALA A 35 49.747 -0.134 -4.215 1.00 0.00 H new ATOM 0 HB1 ALA A 35 49.105 2.249 -4.160 1.00 0.00 H new ATOM 0 HB2 ALA A 35 47.742 1.219 -4.661 1.00 0.00 H new ATOM 0 HB3 ALA A 35 47.804 1.870 -3.006 1.00 0.00 H new ATOM 495 N THR A 36 49.621 0.464 -1.012 1.00 0.00 N ATOM 496 CA THR A 36 50.412 0.756 0.175 1.00 0.00 C ATOM 497 C THR A 36 51.581 -0.220 0.261 1.00 0.00 C ATOM 498 O THR A 36 52.727 0.184 0.446 1.00 0.00 O ATOM 499 CB THR A 36 49.522 0.655 1.421 1.00 0.00 C ATOM 500 OG1 THR A 36 48.625 1.753 1.460 1.00 0.00 O ATOM 501 CG2 THR A 36 50.349 0.617 2.706 1.00 0.00 C ATOM 0 H THR A 36 48.673 0.142 -0.815 1.00 0.00 H new ATOM 0 HA THR A 36 50.811 1.769 0.116 1.00 0.00 H new ATOM 0 HB THR A 36 48.963 -0.278 1.357 1.00 0.00 H new ATOM 0 HG1 THR A 36 48.137 1.807 0.612 1.00 0.00 H new ATOM 0 HG21 THR A 36 49.683 0.545 3.566 1.00 0.00 H new ATOM 0 HG22 THR A 36 51.011 -0.249 2.687 1.00 0.00 H new ATOM 0 HG23 THR A 36 50.944 1.527 2.783 1.00 0.00 H new ATOM 509 N ILE A 37 51.275 -1.504 0.120 1.00 0.00 N ATOM 510 CA ILE A 37 52.286 -2.553 0.177 1.00 0.00 C ATOM 511 C ILE A 37 53.331 -2.345 -0.915 1.00 0.00 C ATOM 512 O ILE A 37 54.516 -2.608 -0.710 1.00 0.00 O ATOM 513 CB ILE A 37 51.608 -3.914 0.023 1.00 0.00 C ATOM 514 CG1 ILE A 37 50.708 -4.191 1.221 1.00 0.00 C ATOM 515 CG2 ILE A 37 52.630 -5.034 -0.138 1.00 0.00 C ATOM 516 CD1 ILE A 37 50.044 -5.561 1.114 1.00 0.00 C ATOM 0 H ILE A 37 50.327 -1.846 -0.036 1.00 0.00 H new ATOM 0 HA ILE A 37 52.795 -2.514 1.140 1.00 0.00 H new ATOM 0 HB ILE A 37 51.002 -3.884 -0.882 1.00 0.00 H new ATOM 0 HG12 ILE A 37 51.295 -4.140 2.138 1.00 0.00 H new ATOM 0 HG13 ILE A 37 49.942 -3.418 1.289 1.00 0.00 H new ATOM 0 HG21 ILE A 37 52.112 -5.987 -0.245 1.00 0.00 H new ATOM 0 HG22 ILE A 37 53.236 -4.849 -1.025 1.00 0.00 H new ATOM 0 HG23 ILE A 37 53.274 -5.068 0.741 1.00 0.00 H new ATOM 0 HD11 ILE A 37 49.409 -5.727 1.984 1.00 0.00 H new ATOM 0 HD12 ILE A 37 49.437 -5.602 0.209 1.00 0.00 H new ATOM 0 HD13 ILE A 37 50.811 -6.335 1.072 1.00 0.00 H new ATOM 528 N GLY A 38 52.888 -1.871 -2.073 1.00 0.00 N ATOM 529 CA GLY A 38 53.787 -1.626 -3.196 1.00 0.00 C ATOM 530 C GLY A 38 54.824 -0.580 -2.840 1.00 0.00 C ATOM 531 O GLY A 38 56.008 -0.882 -2.694 1.00 0.00 O ATOM 0 H GLY A 38 51.910 -1.648 -2.260 1.00 0.00 H new ATOM 0 HA2 GLY A 38 54.283 -2.554 -3.479 1.00 0.00 H new ATOM 0 HA3 GLY A 38 53.213 -1.295 -4.061 1.00 0.00 H new ATOM 535 N ILE A 39 54.368 0.655 -2.706 1.00 0.00 N ATOM 536 CA ILE A 39 55.244 1.768 -2.373 1.00 0.00 C ATOM 537 C ILE A 39 56.125 1.428 -1.174 1.00 0.00 C ATOM 538 O ILE A 39 57.282 1.843 -1.110 1.00 0.00 O ATOM 539 CB ILE A 39 54.407 3.007 -2.075 1.00 0.00 C ATOM 540 CG1 ILE A 39 53.530 3.375 -3.273 1.00 0.00 C ATOM 541 CG2 ILE A 39 55.306 4.172 -1.712 1.00 0.00 C ATOM 542 CD1 ILE A 39 52.082 3.593 -2.850 1.00 0.00 C ATOM 0 H ILE A 39 53.388 0.914 -2.824 1.00 0.00 H new ATOM 0 HA ILE A 39 55.894 1.966 -3.225 1.00 0.00 H new ATOM 0 HB ILE A 39 53.757 2.782 -1.230 1.00 0.00 H new ATOM 0 HG12 ILE A 39 53.914 4.280 -3.744 1.00 0.00 H new ATOM 0 HG13 ILE A 39 53.578 2.582 -4.019 1.00 0.00 H new ATOM 0 HG21 ILE A 39 54.696 5.050 -1.502 1.00 0.00 H new ATOM 0 HG22 ILE A 39 55.893 3.918 -0.829 1.00 0.00 H new ATOM 0 HG23 ILE A 39 55.977 4.387 -2.544 1.00 0.00 H new ATOM 0 HD11 ILE A 39 51.483 3.853 -3.723 1.00 0.00 H new ATOM 0 HD12 ILE A 39 51.692 2.679 -2.402 1.00 0.00 H new ATOM 0 HD13 ILE A 39 52.034 4.403 -2.122 1.00 0.00 H new ATOM 554 N LYS A 40 55.580 0.672 -0.227 1.00 0.00 N ATOM 555 CA LYS A 40 56.324 0.282 0.958 1.00 0.00 C ATOM 556 C LYS A 40 57.549 -0.533 0.562 1.00 0.00 C ATOM 557 O LYS A 40 58.676 -0.201 0.930 1.00 0.00 O ATOM 558 CB LYS A 40 55.424 -0.536 1.875 1.00 0.00 C ATOM 559 CG LYS A 40 55.812 -0.361 3.334 1.00 0.00 C ATOM 560 CD LYS A 40 54.909 0.663 4.020 1.00 0.00 C ATOM 561 CE LYS A 40 55.437 2.093 3.858 1.00 0.00 C ATOM 562 NZ LYS A 40 56.917 2.151 4.021 1.00 0.00 N ATOM 0 H LYS A 40 54.624 0.318 -0.260 1.00 0.00 H new ATOM 0 HA LYS A 40 56.657 1.176 1.485 1.00 0.00 H new ATOM 0 HB2 LYS A 40 54.387 -0.233 1.734 1.00 0.00 H new ATOM 0 HB3 LYS A 40 55.488 -1.590 1.604 1.00 0.00 H new ATOM 0 HG2 LYS A 40 55.741 -1.318 3.851 1.00 0.00 H new ATOM 0 HG3 LYS A 40 56.851 -0.039 3.402 1.00 0.00 H new ATOM 0 HD2 LYS A 40 53.904 0.598 3.602 1.00 0.00 H new ATOM 0 HD3 LYS A 40 54.830 0.424 5.080 1.00 0.00 H new ATOM 0 HE2 LYS A 40 55.163 2.474 2.874 1.00 0.00 H new ATOM 0 HE3 LYS A 40 54.963 2.742 4.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 57.191 3.090 4.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 57.220 1.423 4.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 57.374 1.981 3.103 1.00 0.00 H new ATOM 576 N LEU A 41 57.315 -1.600 -0.195 1.00 0.00 N ATOM 577 CA LEU A 41 58.385 -2.479 -0.656 1.00 0.00 C ATOM 578 C LEU A 41 59.493 -1.675 -1.331 1.00 0.00 C ATOM 579 O LEU A 41 60.652 -2.090 -1.347 1.00 0.00 O ATOM 580 CB LEU A 41 57.817 -3.498 -1.641 1.00 0.00 C ATOM 581 CG LEU A 41 57.291 -4.746 -0.927 1.00 0.00 C ATOM 582 CD1 LEU A 41 56.750 -5.747 -1.943 1.00 0.00 C ATOM 583 CD2 LEU A 41 58.377 -5.395 -0.063 1.00 0.00 C ATOM 0 H LEU A 41 56.384 -1.879 -0.505 1.00 0.00 H new ATOM 0 HA LEU A 41 58.809 -2.995 0.206 1.00 0.00 H new ATOM 0 HB2 LEU A 41 57.011 -3.040 -2.214 1.00 0.00 H new ATOM 0 HB3 LEU A 41 58.590 -3.785 -2.353 1.00 0.00 H new ATOM 0 HG LEU A 41 56.480 -4.438 -0.267 1.00 0.00 H new ATOM 0 HD11 LEU A 41 56.379 -6.630 -1.422 1.00 0.00 H new ATOM 0 HD12 LEU A 41 55.937 -5.290 -2.507 1.00 0.00 H new ATOM 0 HD13 LEU A 41 57.547 -6.038 -2.627 1.00 0.00 H new ATOM 0 HD21 LEU A 41 57.970 -6.278 0.430 1.00 0.00 H new ATOM 0 HD22 LEU A 41 59.218 -5.686 -0.693 1.00 0.00 H new ATOM 0 HD23 LEU A 41 58.717 -4.684 0.690 1.00 0.00 H new ATOM 595 N PHE A 42 59.127 -0.530 -1.898 1.00 0.00 N ATOM 596 CA PHE A 42 60.085 0.330 -2.591 1.00 0.00 C ATOM 597 C PHE A 42 61.032 1.005 -1.603 1.00 0.00 C ATOM 598 O PHE A 42 62.250 0.981 -1.782 1.00 0.00 O ATOM 599 CB PHE A 42 59.338 1.391 -3.396 1.00 0.00 C ATOM 600 CG PHE A 42 60.168 1.966 -4.516 1.00 0.00 C ATOM 601 CD1 PHE A 42 60.265 1.294 -5.723 1.00 0.00 C ATOM 602 CD2 PHE A 42 60.836 3.167 -4.339 1.00 0.00 C ATOM 603 CE1 PHE A 42 61.029 1.821 -6.751 1.00 0.00 C ATOM 604 CE2 PHE A 42 61.599 3.695 -5.367 1.00 0.00 C ATOM 605 CZ PHE A 42 61.696 3.022 -6.574 1.00 0.00 C ATOM 0 H PHE A 42 58.171 -0.174 -1.892 1.00 0.00 H new ATOM 0 HA PHE A 42 60.677 -0.291 -3.263 1.00 0.00 H new ATOM 0 HB2 PHE A 42 58.430 0.954 -3.811 1.00 0.00 H new ATOM 0 HB3 PHE A 42 59.029 2.196 -2.729 1.00 0.00 H new ATOM 0 HD1 PHE A 42 59.744 0.358 -5.863 1.00 0.00 H new ATOM 0 HD2 PHE A 42 60.762 3.692 -3.398 1.00 0.00 H new ATOM 0 HE1 PHE A 42 61.105 1.295 -7.691 1.00 0.00 H new ATOM 0 HE2 PHE A 42 62.118 4.632 -5.228 1.00 0.00 H new ATOM 0 HZ PHE A 42 62.291 3.433 -7.376 1.00 0.00 H new ATOM 615 N LYS A 43 60.463 1.623 -0.577 1.00 0.00 N ATOM 616 CA LYS A 43 61.239 2.331 0.435 1.00 0.00 C ATOM 617 C LYS A 43 62.276 1.431 1.104 1.00 0.00 C ATOM 618 O LYS A 43 63.224 1.921 1.718 1.00 0.00 O ATOM 619 CB LYS A 43 60.289 2.888 1.473 1.00 0.00 C ATOM 620 CG LYS A 43 59.461 4.006 0.852 1.00 0.00 C ATOM 621 CD LYS A 43 59.851 5.388 1.409 1.00 0.00 C ATOM 622 CE LYS A 43 59.089 6.535 0.732 1.00 0.00 C ATOM 623 NZ LYS A 43 58.477 6.117 -0.564 1.00 0.00 N ATOM 0 H LYS A 43 59.455 1.649 -0.422 1.00 0.00 H new ATOM 0 HA LYS A 43 61.787 3.136 -0.055 1.00 0.00 H new ATOM 0 HB2 LYS A 43 59.635 2.099 1.844 1.00 0.00 H new ATOM 0 HB3 LYS A 43 60.849 3.267 2.328 1.00 0.00 H new ATOM 0 HG2 LYS A 43 59.596 3.999 -0.230 1.00 0.00 H new ATOM 0 HG3 LYS A 43 58.403 3.823 1.043 1.00 0.00 H new ATOM 0 HD2 LYS A 43 59.657 5.411 2.481 1.00 0.00 H new ATOM 0 HD3 LYS A 43 60.922 5.540 1.276 1.00 0.00 H new ATOM 0 HE2 LYS A 43 58.308 6.895 1.401 1.00 0.00 H new ATOM 0 HE3 LYS A 43 59.769 7.369 0.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 58.075 6.948 -1.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 59.206 5.688 -1.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 57.723 5.423 -0.384 1.00 0.00 H new ATOM 637 N LYS A 44 62.087 0.120 1.002 1.00 0.00 N ATOM 638 CA LYS A 44 62.992 -0.831 1.611 1.00 0.00 C ATOM 639 C LYS A 44 64.192 -1.094 0.708 1.00 0.00 C ATOM 640 O LYS A 44 65.321 -1.212 1.182 1.00 0.00 O ATOM 641 CB LYS A 44 62.231 -2.135 1.846 1.00 0.00 C ATOM 642 CG LYS A 44 61.498 -2.193 3.194 1.00 0.00 C ATOM 643 CD LYS A 44 60.080 -1.619 3.054 1.00 0.00 C ATOM 644 CE LYS A 44 59.053 -2.331 3.963 1.00 0.00 C ATOM 645 NZ LYS A 44 59.347 -3.787 4.095 1.00 0.00 N ATOM 0 H LYS A 44 61.308 -0.304 0.499 1.00 0.00 H new ATOM 0 HA LYS A 44 63.361 -0.427 2.554 1.00 0.00 H new ATOM 0 HB2 LYS A 44 61.506 -2.271 1.043 1.00 0.00 H new ATOM 0 HB3 LYS A 44 62.931 -2.968 1.788 1.00 0.00 H new ATOM 0 HG2 LYS A 44 61.448 -3.224 3.544 1.00 0.00 H new ATOM 0 HG3 LYS A 44 62.054 -1.629 3.943 1.00 0.00 H new ATOM 0 HD2 LYS A 44 60.098 -0.556 3.296 1.00 0.00 H new ATOM 0 HD3 LYS A 44 59.760 -1.704 2.016 1.00 0.00 H new ATOM 0 HE2 LYS A 44 59.058 -1.868 4.950 1.00 0.00 H new ATOM 0 HE3 LYS A 44 58.051 -2.198 3.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 58.469 -4.300 4.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 59.746 -4.143 3.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 60.032 -3.935 4.864 1.00 0.00 H new ATOM 659 N PHE A 45 63.943 -1.206 -0.592 1.00 0.00 N ATOM 660 CA PHE A 45 65.000 -1.478 -1.554 1.00 0.00 C ATOM 661 C PHE A 45 65.720 -0.197 -1.964 1.00 0.00 C ATOM 662 O PHE A 45 66.943 -0.180 -2.095 1.00 0.00 O ATOM 663 CB PHE A 45 64.399 -2.148 -2.784 1.00 0.00 C ATOM 664 CG PHE A 45 64.354 -3.662 -2.665 1.00 0.00 C ATOM 665 CD1 PHE A 45 65.493 -4.417 -2.926 1.00 0.00 C ATOM 666 CD2 PHE A 45 63.175 -4.305 -2.290 1.00 0.00 C ATOM 667 CE1 PHE A 45 65.452 -5.798 -2.815 1.00 0.00 C ATOM 668 CE2 PHE A 45 63.142 -5.686 -2.182 1.00 0.00 C ATOM 669 CZ PHE A 45 64.279 -6.430 -2.445 1.00 0.00 C ATOM 0 H PHE A 45 63.014 -1.112 -1.003 1.00 0.00 H new ATOM 0 HA PHE A 45 65.730 -2.139 -1.087 1.00 0.00 H new ATOM 0 HB2 PHE A 45 63.389 -1.770 -2.941 1.00 0.00 H new ATOM 0 HB3 PHE A 45 64.982 -1.874 -3.663 1.00 0.00 H new ATOM 0 HD1 PHE A 45 66.411 -3.926 -3.216 1.00 0.00 H new ATOM 0 HD2 PHE A 45 62.287 -3.726 -2.084 1.00 0.00 H new ATOM 0 HE1 PHE A 45 66.338 -6.382 -3.018 1.00 0.00 H new ATOM 0 HE2 PHE A 45 62.228 -6.183 -1.892 1.00 0.00 H new ATOM 0 HZ PHE A 45 64.250 -7.506 -2.361 1.00 0.00 H new ATOM 679 N THR A 46 64.960 0.871 -2.177 1.00 0.00 N ATOM 680 CA THR A 46 65.532 2.143 -2.583 1.00 0.00 C ATOM 681 C THR A 46 66.021 2.912 -1.366 1.00 0.00 C ATOM 682 O THR A 46 67.115 3.476 -1.370 1.00 0.00 O ATOM 683 CB THR A 46 64.481 2.942 -3.337 1.00 0.00 C ATOM 684 OG1 THR A 46 63.421 3.302 -2.464 1.00 0.00 O ATOM 685 CG2 THR A 46 63.940 2.133 -4.515 1.00 0.00 C ATOM 0 H THR A 46 63.945 0.878 -2.074 1.00 0.00 H new ATOM 0 HA THR A 46 66.387 1.969 -3.237 1.00 0.00 H new ATOM 0 HB THR A 46 64.945 3.850 -3.722 1.00 0.00 H new ATOM 0 HG1 THR A 46 62.917 2.500 -2.213 1.00 0.00 H new ATOM 0 HG21 THR A 46 63.189 2.719 -5.044 1.00 0.00 H new ATOM 0 HG22 THR A 46 64.756 1.890 -5.195 1.00 0.00 H new ATOM 0 HG23 THR A 46 63.488 1.212 -4.147 1.00 0.00 H new ATOM 693 N SER A 47 65.210 2.914 -0.321 1.00 0.00 N ATOM 694 CA SER A 47 65.559 3.592 0.920 1.00 0.00 C ATOM 695 C SER A 47 65.938 2.552 1.967 1.00 0.00 C ATOM 696 O SER A 47 65.402 2.537 3.074 1.00 0.00 O ATOM 697 CB SER A 47 64.384 4.439 1.404 1.00 0.00 C ATOM 698 OG SER A 47 64.668 5.820 1.231 1.00 0.00 O ATOM 0 H SER A 47 64.301 2.452 -0.306 1.00 0.00 H new ATOM 0 HA SER A 47 66.408 4.255 0.750 1.00 0.00 H new ATOM 0 HB2 SER A 47 63.483 4.174 0.850 1.00 0.00 H new ATOM 0 HB3 SER A 47 64.185 4.230 2.455 1.00 0.00 H new ATOM 0 HG SER A 47 63.907 6.352 1.543 1.00 0.00 H new ATOM 704 N LYS A 48 66.866 1.674 1.595 1.00 0.00 N ATOM 705 CA LYS A 48 67.325 0.614 2.472 1.00 0.00 C ATOM 706 C LYS A 48 67.714 1.178 3.832 1.00 0.00 C ATOM 707 O LYS A 48 67.302 0.660 4.871 1.00 0.00 O ATOM 708 CB LYS A 48 68.514 -0.096 1.833 1.00 0.00 C ATOM 709 CG LYS A 48 68.269 -0.412 0.361 1.00 0.00 C ATOM 710 CD LYS A 48 69.158 -1.563 -0.103 1.00 0.00 C ATOM 711 CE LYS A 48 68.340 -2.693 -0.721 1.00 0.00 C ATOM 712 NZ LYS A 48 67.502 -3.376 0.305 1.00 0.00 N ATOM 0 H LYS A 48 67.316 1.682 0.680 1.00 0.00 H new ATOM 0 HA LYS A 48 66.516 -0.102 2.619 1.00 0.00 H new ATOM 0 HB2 LYS A 48 69.402 0.529 1.926 1.00 0.00 H new ATOM 0 HB3 LYS A 48 68.717 -1.021 2.373 1.00 0.00 H new ATOM 0 HG2 LYS A 48 67.221 -0.672 0.210 1.00 0.00 H new ATOM 0 HG3 LYS A 48 68.468 0.473 -0.243 1.00 0.00 H new ATOM 0 HD2 LYS A 48 69.879 -1.195 -0.832 1.00 0.00 H new ATOM 0 HD3 LYS A 48 69.728 -1.947 0.743 1.00 0.00 H new ATOM 0 HE2 LYS A 48 67.701 -2.294 -1.509 1.00 0.00 H new ATOM 0 HE3 LYS A 48 69.009 -3.416 -1.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 66.996 -4.172 -0.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 68.111 -3.732 1.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 66.814 -2.701 0.696 1.00 0.00 H new ATOM 726 N ALA A 49 68.507 2.243 3.822 1.00 0.00 N ATOM 727 CA ALA A 49 68.955 2.883 5.047 1.00 0.00 C ATOM 728 C ALA A 49 67.775 3.148 5.977 1.00 0.00 C ATOM 729 O ALA A 49 67.884 2.997 7.194 1.00 0.00 O ATOM 730 CB ALA A 49 69.662 4.194 4.719 1.00 0.00 C ATOM 0 H ALA A 49 68.854 2.683 2.970 1.00 0.00 H new ATOM 0 HA ALA A 49 69.652 2.215 5.553 1.00 0.00 H new ATOM 0 HB1 ALA A 49 69.995 4.669 5.642 1.00 0.00 H new ATOM 0 HB2 ALA A 49 70.524 3.993 4.083 1.00 0.00 H new ATOM 0 HB3 ALA A 49 68.973 4.858 4.198 1.00 0.00 H new ATOM 736 N SER A 50 66.646 3.548 5.393 1.00 0.00 N ATOM 737 CA SER A 50 65.439 3.838 6.165 1.00 0.00 C ATOM 738 C SER A 50 65.762 4.766 7.329 1.00 0.00 C ATOM 739 O SER A 50 66.815 5.436 7.282 1.00 0.00 O ATOM 740 CB SER A 50 64.826 2.544 6.688 1.00 0.00 C ATOM 741 OG SER A 50 65.779 1.819 7.451 1.00 0.00 O ATOM 742 OXT SER A 50 64.961 4.821 8.286 1.00 0.00 O ATOM 0 H SER A 50 66.542 3.679 4.387 1.00 0.00 H new ATOM 0 HA SER A 50 64.721 4.333 5.511 1.00 0.00 H new ATOM 0 HB2 SER A 50 63.954 2.769 7.302 1.00 0.00 H new ATOM 0 HB3 SER A 50 64.479 1.935 5.853 1.00 0.00 H new ATOM 0 HG SER A 50 66.467 2.433 7.783 1.00 0.00 H new TER 748 SER A 50