USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 345 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 GLN : amide:sc= -2.05 K(o=-3.3,f=-1.1) USER MOD Set 1.2: A 19 MET CE :methyl -174:sc= -1.26 (180deg=-0.321) USER MOD Single : A 1 GLY N :NH3+ -130:sc= 0.158 (180deg=-0.684) USER MOD Single : A 5 THR OG1 : rot -11:sc= 0.286 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 113:sc= 0.957 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 73:sc= 0.297 USER MOD Single : A 42 MET CE :methyl 167:sc=-0.00842 (180deg=-0.247) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.398 -50.140 50.972 1.00 0.00 N ATOM 2 CA GLY A 1 9.001 -51.533 51.015 1.00 0.00 C ATOM 3 C GLY A 1 8.029 -51.831 49.885 1.00 0.00 C ATOM 4 O GLY A 1 7.687 -50.951 49.098 1.00 0.00 O ATOM 0 H1 GLY A 1 10.435 -50.073 51.019 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.063 -49.711 50.086 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.982 -49.635 51.780 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.879 -52.173 50.929 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.536 -51.758 51.975 1.00 0.00 H new ATOM 8 N VAL A 2 7.591 -53.086 49.820 1.00 0.00 N ATOM 9 CA VAL A 2 6.654 -53.533 48.794 1.00 0.00 C ATOM 10 C VAL A 2 5.280 -52.924 49.025 1.00 0.00 C ATOM 11 O VAL A 2 4.626 -52.459 48.093 1.00 0.00 O ATOM 12 CB VAL A 2 6.499 -55.065 48.800 1.00 0.00 C ATOM 13 CG1 VAL A 2 5.386 -55.492 47.856 1.00 0.00 C ATOM 14 CG2 VAL A 2 7.791 -55.733 48.352 1.00 0.00 C ATOM 0 H VAL A 2 7.874 -53.817 50.473 1.00 0.00 H new ATOM 0 HA VAL A 2 7.059 -53.211 47.835 1.00 0.00 H new ATOM 0 HB VAL A 2 6.258 -55.370 49.818 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.291 -56.578 47.873 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.446 -55.040 48.174 1.00 0.00 H new ATOM 0 HG13 VAL A 2 5.622 -55.164 46.844 1.00 0.00 H new ATOM 0 HG21 VAL A 2 7.663 -56.815 48.362 1.00 0.00 H new ATOM 0 HG22 VAL A 2 8.038 -55.406 47.342 1.00 0.00 H new ATOM 0 HG23 VAL A 2 8.598 -55.456 49.031 1.00 0.00 H new ATOM 24 N ILE A 3 4.852 -52.934 50.284 1.00 0.00 N ATOM 25 CA ILE A 3 3.555 -52.386 50.671 1.00 0.00 C ATOM 26 C ILE A 3 3.529 -50.881 50.463 1.00 0.00 C ATOM 27 O ILE A 3 2.530 -50.317 50.019 1.00 0.00 O ATOM 28 CB ILE A 3 3.244 -52.664 52.154 1.00 0.00 C ATOM 29 CG1 ILE A 3 3.052 -54.164 52.386 1.00 0.00 C ATOM 30 CG2 ILE A 3 1.973 -51.944 52.576 1.00 0.00 C ATOM 31 CD1 ILE A 3 2.988 -54.552 53.847 1.00 0.00 C ATOM 0 H ILE A 3 5.390 -53.319 51.060 1.00 0.00 H new ATOM 0 HA ILE A 3 2.807 -52.872 50.044 1.00 0.00 H new ATOM 0 HB ILE A 3 4.085 -52.302 52.745 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.133 -54.484 51.894 1.00 0.00 H new ATOM 0 HG13 ILE A 3 3.872 -54.704 51.912 1.00 0.00 H new ATOM 0 HG21 ILE A 3 1.769 -52.152 53.626 1.00 0.00 H new ATOM 0 HG22 ILE A 3 2.100 -50.870 52.436 1.00 0.00 H new ATOM 0 HG23 ILE A 3 1.138 -52.293 51.968 1.00 0.00 H new ATOM 0 HD11 ILE A 3 2.851 -55.630 53.931 1.00 0.00 H new ATOM 0 HD12 ILE A 3 3.916 -54.264 54.341 1.00 0.00 H new ATOM 0 HD13 ILE A 3 2.151 -54.041 54.323 1.00 0.00 H new ATOM 43 N ASP A 4 4.645 -50.236 50.791 1.00 0.00 N ATOM 44 CA ASP A 4 4.780 -48.790 50.651 1.00 0.00 C ATOM 45 C ASP A 4 4.396 -48.353 49.246 1.00 0.00 C ATOM 46 O ASP A 4 3.739 -47.331 49.055 1.00 0.00 O ATOM 47 CB ASP A 4 6.224 -48.359 50.914 1.00 0.00 C ATOM 48 CG ASP A 4 6.608 -48.469 52.376 1.00 0.00 C ATOM 49 OD1 ASP A 4 7.711 -48.007 52.737 1.00 0.00 O ATOM 50 OD2 ASP A 4 5.806 -49.018 53.161 1.00 0.00 O ATOM 0 H ASP A 4 5.476 -50.698 51.159 1.00 0.00 H new ATOM 0 HA ASP A 4 4.116 -48.322 51.378 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.897 -48.975 50.318 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.358 -47.329 50.584 1.00 0.00 H new ATOM 56 N THR A 5 4.817 -49.144 48.263 1.00 0.00 N ATOM 57 CA THR A 5 4.533 -48.863 46.859 1.00 0.00 C ATOM 58 C THR A 5 3.290 -49.614 46.408 1.00 0.00 C ATOM 59 O THR A 5 2.859 -49.501 45.262 1.00 0.00 O ATOM 60 CB THR A 5 5.701 -49.290 45.950 1.00 0.00 C ATOM 61 OG1 THR A 5 5.908 -50.703 46.066 1.00 0.00 O ATOM 62 CG2 THR A 5 6.979 -48.571 46.353 1.00 0.00 C ATOM 0 H THR A 5 5.361 -49.993 48.416 1.00 0.00 H new ATOM 0 HA THR A 5 4.382 -47.787 46.775 1.00 0.00 H new ATOM 0 HB THR A 5 5.452 -49.030 44.921 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.388 -51.049 46.821 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.794 -48.884 45.701 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.835 -47.494 46.262 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.225 -48.818 47.386 1.00 0.00 H new ATOM 70 N SER A 6 2.719 -50.385 47.329 1.00 0.00 N ATOM 71 CA SER A 6 1.519 -51.171 47.053 1.00 0.00 C ATOM 72 C SER A 6 0.461 -50.310 46.381 1.00 0.00 C ATOM 73 O SER A 6 0.029 -50.589 45.264 1.00 0.00 O ATOM 74 CB SER A 6 0.934 -51.730 48.352 1.00 0.00 C ATOM 75 OG SER A 6 -0.237 -52.487 48.099 1.00 0.00 O ATOM 0 H SER A 6 3.071 -50.483 48.281 1.00 0.00 H new ATOM 0 HA SER A 6 1.803 -51.990 46.393 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.675 -52.356 48.849 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.701 -50.911 49.032 1.00 0.00 H new ATOM 0 HG SER A 6 -0.591 -52.835 48.944 1.00 0.00 H new ATOM 81 N ALA A 7 0.050 -49.256 47.080 1.00 0.00 N ATOM 82 CA ALA A 7 -0.961 -48.331 46.574 1.00 0.00 C ATOM 83 C ALA A 7 -0.494 -47.689 45.277 1.00 0.00 C ATOM 84 O ALA A 7 -1.265 -47.533 44.331 1.00 0.00 O ATOM 85 CB ALA A 7 -1.227 -47.229 47.589 1.00 0.00 C ATOM 0 H ALA A 7 0.405 -49.019 48.007 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.874 -48.899 46.396 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.982 -46.548 47.197 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.584 -47.670 48.520 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -0.305 -46.678 47.778 1.00 0.00 H new ATOM 91 N VAL A 8 0.783 -47.320 45.246 1.00 0.00 N ATOM 92 CA VAL A 8 1.385 -46.691 44.074 1.00 0.00 C ATOM 93 C VAL A 8 1.359 -47.640 42.888 1.00 0.00 C ATOM 94 O VAL A 8 1.073 -47.241 41.760 1.00 0.00 O ATOM 95 CB VAL A 8 2.851 -46.299 44.334 1.00 0.00 C ATOM 96 CG1 VAL A 8 3.517 -45.841 43.046 1.00 0.00 C ATOM 97 CG2 VAL A 8 2.928 -45.165 45.345 1.00 0.00 C ATOM 0 H VAL A 8 1.427 -47.447 46.027 1.00 0.00 H new ATOM 0 HA VAL A 8 0.801 -45.796 43.861 1.00 0.00 H new ATOM 0 HB VAL A 8 3.365 -47.178 44.724 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.553 -45.568 43.249 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.491 -46.650 42.316 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.985 -44.977 42.649 1.00 0.00 H new ATOM 0 HG21 VAL A 8 3.971 -44.901 45.517 1.00 0.00 H new ATOM 0 HG22 VAL A 8 2.393 -44.297 44.960 1.00 0.00 H new ATOM 0 HG23 VAL A 8 2.475 -45.483 46.284 1.00 0.00 H new ATOM 107 N GLU A 9 1.663 -48.907 43.158 1.00 0.00 N ATOM 108 CA GLU A 9 1.682 -49.942 42.128 1.00 0.00 C ATOM 109 C GLU A 9 0.334 -50.024 41.431 1.00 0.00 C ATOM 110 O GLU A 9 0.255 -50.211 40.218 1.00 0.00 O ATOM 111 CB GLU A 9 1.991 -51.307 42.746 1.00 0.00 C ATOM 112 CG GLU A 9 2.099 -52.436 41.734 1.00 0.00 C ATOM 113 CD GLU A 9 2.456 -53.762 42.377 1.00 0.00 C ATOM 114 OE1 GLU A 9 2.616 -53.798 43.615 1.00 0.00 O ATOM 115 OE2 GLU A 9 2.575 -54.765 41.642 1.00 0.00 O ATOM 0 H GLU A 9 1.902 -49.244 44.091 1.00 0.00 H new ATOM 0 HA GLU A 9 2.456 -49.679 41.407 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.927 -51.239 43.300 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.211 -51.553 43.467 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.152 -52.536 41.204 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.854 -52.182 40.990 1.00 0.00 H new ATOM 123 N SER A 10 -0.729 -49.882 42.217 1.00 0.00 N ATOM 124 CA SER A 10 -2.093 -49.936 41.701 1.00 0.00 C ATOM 125 C SER A 10 -2.490 -48.597 41.100 1.00 0.00 C ATOM 126 O SER A 10 -3.017 -48.529 39.991 1.00 0.00 O ATOM 127 CB SER A 10 -3.077 -50.272 42.823 1.00 0.00 C ATOM 128 OG SER A 10 -2.829 -51.565 43.349 1.00 0.00 O ATOM 0 H SER A 10 -0.670 -49.727 43.223 1.00 0.00 H new ATOM 0 HA SER A 10 -2.127 -50.710 40.934 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.994 -49.531 43.618 1.00 0.00 H new ATOM 0 HB3 SER A 10 -4.098 -50.220 42.444 1.00 0.00 H new ATOM 0 HG SER A 10 -3.470 -51.755 44.066 1.00 0.00 H new ATOM 134 N ALA A 11 -2.227 -47.530 41.851 1.00 0.00 N ATOM 135 CA ALA A 11 -2.546 -46.174 41.416 1.00 0.00 C ATOM 136 C ALA A 11 -1.694 -45.783 40.220 1.00 0.00 C ATOM 137 O ALA A 11 -2.163 -45.128 39.291 1.00 0.00 O ATOM 138 CB ALA A 11 -2.284 -45.182 42.539 1.00 0.00 C ATOM 0 H ALA A 11 -1.790 -47.581 42.771 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.600 -46.152 41.140 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.527 -44.175 42.199 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.904 -45.434 43.399 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.233 -45.225 42.825 1.00 0.00 H new ATOM 144 N ILE A 12 -0.430 -46.195 40.256 1.00 0.00 N ATOM 145 CA ILE A 12 0.517 -45.903 39.185 1.00 0.00 C ATOM 146 C ILE A 12 0.123 -46.633 37.912 1.00 0.00 C ATOM 147 O ILE A 12 0.118 -46.059 36.824 1.00 0.00 O ATOM 148 CB ILE A 12 1.945 -46.341 39.559 1.00 0.00 C ATOM 149 CG1 ILE A 12 2.478 -45.492 40.715 1.00 0.00 C ATOM 150 CG2 ILE A 12 2.880 -46.180 38.371 1.00 0.00 C ATOM 151 CD1 ILE A 12 2.559 -44.015 40.400 1.00 0.00 C ATOM 0 H ILE A 12 -0.035 -46.738 41.024 1.00 0.00 H new ATOM 0 HA ILE A 12 0.496 -44.824 39.030 1.00 0.00 H new ATOM 0 HB ILE A 12 1.905 -47.389 39.857 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.836 -45.634 41.584 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.470 -45.850 40.990 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.885 -46.494 38.654 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.527 -46.795 37.544 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.900 -45.135 38.063 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.945 -43.479 41.267 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.225 -43.860 39.551 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.565 -43.640 40.155 1.00 0.00 H new ATOM 163 N THR A 13 -0.208 -47.913 38.063 1.00 0.00 N ATOM 164 CA THR A 13 -0.610 -48.753 36.938 1.00 0.00 C ATOM 165 C THR A 13 -1.908 -48.246 36.332 1.00 0.00 C ATOM 166 O THR A 13 -2.064 -48.194 35.113 1.00 0.00 O ATOM 167 CB THR A 13 -0.830 -50.213 37.374 1.00 0.00 C ATOM 168 OG1 THR A 13 0.396 -50.754 37.881 1.00 0.00 O ATOM 169 CG2 THR A 13 -1.290 -51.058 36.196 1.00 0.00 C ATOM 0 H THR A 13 -0.205 -48.395 38.962 1.00 0.00 H new ATOM 0 HA THR A 13 0.197 -48.709 36.206 1.00 0.00 H new ATOM 0 HB THR A 13 -1.596 -50.230 38.149 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.305 -50.926 38.842 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.440 -52.087 36.523 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.227 -50.660 35.807 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.532 -51.033 35.413 1.00 0.00 H new ATOM 177 N ASP A 14 -2.842 -47.871 37.203 1.00 0.00 N ATOM 178 CA ASP A 14 -4.143 -47.361 36.781 1.00 0.00 C ATOM 179 C ASP A 14 -3.993 -46.002 36.120 1.00 0.00 C ATOM 180 O ASP A 14 -4.508 -45.765 35.028 1.00 0.00 O ATOM 181 CB ASP A 14 -5.076 -47.213 37.984 1.00 0.00 C ATOM 182 CG ASP A 14 -5.534 -48.549 38.535 1.00 0.00 C ATOM 183 OD1 ASP A 14 -6.405 -48.556 39.430 1.00 0.00 O ATOM 184 OD2 ASP A 14 -5.021 -49.590 38.071 1.00 0.00 O ATOM 0 H ASP A 14 -2.719 -47.912 38.215 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.564 -48.073 36.071 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -4.565 -46.656 38.769 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.947 -46.626 37.693 1.00 0.00 H new ATOM 190 N GLY A 15 -3.279 -45.108 36.798 1.00 0.00 N ATOM 191 CA GLY A 15 -3.042 -43.757 36.298 1.00 0.00 C ATOM 192 C GLY A 15 -1.876 -43.746 35.323 1.00 0.00 C ATOM 193 O GLY A 15 -2.048 -43.516 34.127 1.00 0.00 O ATOM 0 H GLY A 15 -2.851 -45.298 37.704 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.939 -43.383 35.805 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.833 -43.086 37.131 1.00 0.00 H new ATOM 197 N GLN A 16 -0.682 -43.998 35.852 1.00 0.00 N ATOM 198 CA GLN A 16 0.537 -44.024 35.050 1.00 0.00 C ATOM 199 C GLN A 16 0.340 -44.882 33.810 1.00 0.00 C ATOM 200 O GLN A 16 0.562 -44.435 32.686 1.00 0.00 O ATOM 201 CB GLN A 16 1.699 -44.603 35.860 1.00 0.00 C ATOM 202 CG GLN A 16 3.023 -44.628 35.114 1.00 0.00 C ATOM 203 CD GLN A 16 3.534 -43.239 34.786 1.00 0.00 C ATOM 204 OE1 GLN A 16 3.683 -42.397 35.672 1.00 0.00 O ATOM 205 NE2 GLN A 16 3.802 -42.995 33.509 1.00 0.00 N ATOM 0 H GLN A 16 -0.533 -44.189 36.843 1.00 0.00 H new ATOM 0 HA GLN A 16 0.765 -42.999 34.758 1.00 0.00 H new ATOM 0 HB2 GLN A 16 1.819 -44.018 36.772 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.446 -45.619 36.163 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.765 -45.151 35.717 1.00 0.00 H new ATOM 0 HG3 GLN A 16 2.905 -45.195 34.191 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.663 -43.725 32.810 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.147 -42.078 33.227 1.00 0.00 H new ATOM 214 N GLY A 17 -0.081 -46.124 34.032 1.00 0.00 N ATOM 215 CA GLY A 17 -0.318 -47.072 32.947 1.00 0.00 C ATOM 216 C GLY A 17 -1.213 -46.453 31.885 1.00 0.00 C ATOM 217 O GLY A 17 -0.930 -46.531 30.691 1.00 0.00 O ATOM 0 H GLY A 17 -0.266 -46.500 34.962 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.632 -47.370 32.502 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.783 -47.976 33.341 1.00 0.00 H new ATOM 221 N ASP A 18 -2.300 -45.835 32.338 1.00 0.00 N ATOM 222 CA ASP A 18 -3.259 -45.190 31.446 1.00 0.00 C ATOM 223 C ASP A 18 -2.562 -44.164 30.567 1.00 0.00 C ATOM 224 O ASP A 18 -3.116 -43.696 29.574 1.00 0.00 O ATOM 225 CB ASP A 18 -4.346 -44.477 32.253 1.00 0.00 C ATOM 226 CG ASP A 18 -5.285 -45.443 32.947 1.00 0.00 C ATOM 227 OD1 ASP A 18 -6.499 -45.155 33.001 1.00 0.00 O ATOM 228 OD2 ASP A 18 -4.808 -46.489 33.435 1.00 0.00 O ATOM 0 H ASP A 18 -2.540 -45.767 33.327 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.708 -45.965 30.825 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.877 -43.834 32.998 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.921 -43.831 31.590 1.00 0.00 H new ATOM 234 N MET A 19 -1.335 -43.821 30.946 1.00 0.00 N ATOM 235 CA MET A 19 -0.533 -42.849 30.209 1.00 0.00 C ATOM 236 C MET A 19 -0.209 -43.372 28.819 1.00 0.00 C ATOM 237 O MET A 19 -0.275 -42.640 27.833 1.00 0.00 O ATOM 238 CB MET A 19 0.782 -42.574 30.941 1.00 0.00 C ATOM 239 CG MET A 19 1.646 -41.508 30.287 1.00 0.00 C ATOM 240 SD MET A 19 3.178 -41.204 31.188 1.00 0.00 S ATOM 241 CE MET A 19 2.550 -40.412 32.666 1.00 0.00 C ATOM 0 H MET A 19 -0.870 -44.206 31.768 1.00 0.00 H new ATOM 0 HA MET A 19 -1.113 -41.929 30.133 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.559 -42.269 31.963 1.00 0.00 H new ATOM 0 HB3 MET A 19 1.352 -43.501 31.002 1.00 0.00 H new ATOM 0 HG2 MET A 19 1.883 -41.813 29.268 1.00 0.00 H new ATOM 0 HG3 MET A 19 1.080 -40.579 30.218 1.00 0.00 H new ATOM 0 HE1 MET A 19 3.384 -40.067 33.276 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.928 -39.561 32.387 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.954 -41.125 33.236 1.00 0.00 H new ATOM 251 N LYS A 20 0.145 -44.652 28.754 1.00 0.00 N ATOM 252 CA LYS A 20 0.487 -45.304 27.493 1.00 0.00 C ATOM 253 C LYS A 20 -0.669 -45.200 26.510 1.00 0.00 C ATOM 254 O LYS A 20 -0.473 -44.946 25.323 1.00 0.00 O ATOM 255 CB LYS A 20 0.796 -46.785 27.722 1.00 0.00 C ATOM 256 CG LYS A 20 1.224 -47.531 26.469 1.00 0.00 C ATOM 257 CD LYS A 20 1.568 -48.978 26.778 1.00 0.00 C ATOM 258 CE LYS A 20 1.982 -49.728 25.522 1.00 0.00 C ATOM 259 NZ LYS A 20 2.334 -51.146 25.812 1.00 0.00 N ATOM 0 H LYS A 20 0.203 -45.264 29.568 1.00 0.00 H new ATOM 0 HA LYS A 20 1.365 -44.802 27.086 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.585 -46.869 28.469 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.088 -47.270 28.136 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.423 -47.495 25.731 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.088 -47.036 26.026 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.376 -49.014 27.508 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.707 -49.470 27.231 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.169 -49.697 24.796 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.836 -49.228 25.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.611 -51.622 24.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.126 -51.176 26.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.511 -51.631 26.224 1.00 0.00 H new ATOM 273 N ALA A 21 -1.880 -45.401 27.023 1.00 0.00 N ATOM 274 CA ALA A 21 -3.091 -45.337 26.211 1.00 0.00 C ATOM 275 C ALA A 21 -3.350 -43.911 25.753 1.00 0.00 C ATOM 276 O ALA A 21 -3.725 -43.669 24.607 1.00 0.00 O ATOM 277 CB ALA A 21 -4.293 -45.811 27.013 1.00 0.00 C ATOM 0 H ALA A 21 -2.049 -45.611 28.007 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.946 -45.982 25.345 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.188 -45.757 26.393 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.134 -46.841 27.332 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.420 -45.175 27.889 1.00 0.00 H new ATOM 283 N ILE A 22 -3.143 -42.967 26.668 1.00 0.00 N ATOM 284 CA ILE A 22 -3.348 -41.549 26.385 1.00 0.00 C ATOM 285 C ILE A 22 -2.370 -41.072 25.323 1.00 0.00 C ATOM 286 O ILE A 22 -2.755 -40.431 24.347 1.00 0.00 O ATOM 287 CB ILE A 22 -3.139 -40.686 27.643 1.00 0.00 C ATOM 288 CG1 ILE A 22 -4.236 -40.969 28.672 1.00 0.00 C ATOM 289 CG2 ILE A 22 -3.180 -39.208 27.289 1.00 0.00 C ATOM 290 CD1 ILE A 22 -3.974 -40.353 30.029 1.00 0.00 C ATOM 0 H ILE A 22 -2.831 -43.161 27.619 1.00 0.00 H new ATOM 0 HA ILE A 22 -4.375 -41.441 26.036 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.164 -40.937 28.061 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.185 -40.593 28.290 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.343 -42.048 28.788 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.031 -38.614 28.190 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.391 -38.984 26.571 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.148 -38.965 26.851 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -4.794 -40.597 30.704 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.042 -40.747 30.434 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.897 -39.270 29.928 1.00 0.00 H new ATOM 302 N GLY A 23 -1.097 -41.395 25.527 1.00 0.00 N ATOM 303 CA GLY A 23 -0.036 -41.013 24.599 1.00 0.00 C ATOM 304 C GLY A 23 -0.210 -41.727 23.268 1.00 0.00 C ATOM 305 O GLY A 23 -0.079 -41.127 22.202 1.00 0.00 O ATOM 0 H GLY A 23 -0.772 -41.926 26.335 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.051 -39.934 24.444 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.936 -41.260 25.027 1.00 0.00 H new ATOM 309 N GLY A 24 -0.508 -43.021 23.345 1.00 0.00 N ATOM 310 CA GLY A 24 -0.705 -43.847 22.158 1.00 0.00 C ATOM 311 C GLY A 24 -1.965 -43.424 21.419 1.00 0.00 C ATOM 312 O GLY A 24 -1.934 -43.128 20.226 1.00 0.00 O ATOM 0 H GLY A 24 -0.619 -43.524 24.226 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.158 -43.758 21.498 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.780 -44.896 22.446 1.00 0.00 H new ATOM 316 N TYR A 25 -3.078 -43.401 22.147 1.00 0.00 N ATOM 317 CA TYR A 25 -4.370 -43.018 21.585 1.00 0.00 C ATOM 318 C TYR A 25 -4.288 -41.637 20.956 1.00 0.00 C ATOM 319 O TYR A 25 -4.861 -41.385 19.897 1.00 0.00 O ATOM 320 CB TYR A 25 -5.442 -42.990 22.676 1.00 0.00 C ATOM 321 CG TYR A 25 -6.812 -42.587 22.179 1.00 0.00 C ATOM 322 CD1 TYR A 25 -7.614 -43.491 21.495 1.00 0.00 C ATOM 323 CD2 TYR A 25 -7.298 -41.304 22.396 1.00 0.00 C ATOM 324 CE1 TYR A 25 -8.868 -43.132 21.037 1.00 0.00 C ATOM 325 CE2 TYR A 25 -8.549 -40.927 21.945 1.00 0.00 C ATOM 326 CZ TYR A 25 -9.334 -41.854 21.261 1.00 0.00 C ATOM 327 OH TYR A 25 -10.581 -41.494 20.806 1.00 0.00 O ATOM 0 H TYR A 25 -3.110 -43.646 23.137 1.00 0.00 H new ATOM 0 HA TYR A 25 -4.634 -43.755 20.826 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.508 -43.978 23.132 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.132 -42.297 23.459 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.252 -44.493 21.318 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.688 -40.588 22.927 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.479 -43.848 20.507 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.914 -39.926 22.120 1.00 0.00 H new ATOM 0 HH TYR A 25 -10.760 -40.561 21.046 1.00 0.00 H new ATOM 337 N ILE A 26 -3.565 -40.743 21.624 1.00 0.00 N ATOM 338 CA ILE A 26 -3.388 -39.372 21.152 1.00 0.00 C ATOM 339 C ILE A 26 -2.419 -39.334 19.982 1.00 0.00 C ATOM 340 O ILE A 26 -2.662 -38.670 18.976 1.00 0.00 O ATOM 341 CB ILE A 26 -2.828 -38.461 22.261 1.00 0.00 C ATOM 342 CG1 ILE A 26 -3.854 -38.296 23.384 1.00 0.00 C ATOM 343 CG2 ILE A 26 -2.498 -37.085 21.703 1.00 0.00 C ATOM 344 CD1 ILE A 26 -3.302 -37.623 24.621 1.00 0.00 C ATOM 0 H ILE A 26 -3.088 -40.946 22.502 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.371 -39.012 20.847 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.923 -38.927 22.651 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.697 -37.714 23.011 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.240 -39.278 23.658 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.104 -36.454 22.500 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.752 -37.182 20.914 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.401 -36.632 21.295 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.088 -37.542 25.372 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -2.478 -38.215 25.020 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.942 -36.627 24.363 1.00 0.00 H new ATOM 356 N VAL A 27 -1.313 -40.057 20.128 1.00 0.00 N ATOM 357 CA VAL A 27 -0.282 -40.125 19.095 1.00 0.00 C ATOM 358 C VAL A 27 -0.740 -41.006 17.944 1.00 0.00 C ATOM 359 O VAL A 27 -0.364 -40.794 16.792 1.00 0.00 O ATOM 360 CB VAL A 27 1.031 -40.710 19.646 1.00 0.00 C ATOM 361 CG1 VAL A 27 2.026 -40.941 18.519 1.00 0.00 C ATOM 362 CG2 VAL A 27 1.658 -39.758 20.653 1.00 0.00 C ATOM 0 H VAL A 27 -1.106 -40.610 20.960 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.110 -39.105 18.751 1.00 0.00 H new ATOM 0 HB VAL A 27 0.794 -41.657 20.130 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.948 -41.355 18.927 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.603 -41.640 17.798 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.241 -39.994 18.024 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.585 -40.188 21.032 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.871 -38.805 20.169 1.00 0.00 H new ATOM 0 HG23 VAL A 27 0.967 -39.598 21.481 1.00 0.00 H new ATOM 372 N GLY A 28 -1.558 -42.002 18.272 1.00 0.00 N ATOM 373 CA GLY A 28 -2.086 -42.936 17.283 1.00 0.00 C ATOM 374 C GLY A 28 -3.176 -42.276 16.455 1.00 0.00 C ATOM 375 O GLY A 28 -3.456 -42.684 15.329 1.00 0.00 O ATOM 0 H GLY A 28 -1.872 -42.184 19.225 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -1.282 -43.277 16.631 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.486 -43.818 17.784 1.00 0.00 H new ATOM 379 N ALA A 29 -3.791 -41.246 17.031 1.00 0.00 N ATOM 380 CA ALA A 29 -4.860 -40.506 16.369 1.00 0.00 C ATOM 381 C ALA A 29 -4.281 -39.429 15.464 1.00 0.00 C ATOM 382 O ALA A 29 -4.841 -39.108 14.417 1.00 0.00 O ATOM 383 CB ALA A 29 -5.759 -39.839 17.398 1.00 0.00 C ATOM 0 H ALA A 29 -3.564 -40.903 17.964 1.00 0.00 H new ATOM 0 HA ALA A 29 -5.438 -41.214 15.776 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -6.551 -39.291 16.888 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -6.200 -40.599 18.043 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.171 -39.148 18.002 1.00 0.00 H new ATOM 389 N LEU A 30 -3.148 -38.874 15.885 1.00 0.00 N ATOM 390 CA LEU A 30 -2.465 -37.827 15.130 1.00 0.00 C ATOM 391 C LEU A 30 -2.179 -38.293 13.712 1.00 0.00 C ATOM 392 O LEU A 30 -2.149 -37.497 12.775 1.00 0.00 O ATOM 393 CB LEU A 30 -1.136 -37.465 15.797 1.00 0.00 C ATOM 394 CG LEU A 30 -1.228 -36.720 17.130 1.00 0.00 C ATOM 395 CD1 LEU A 30 0.153 -36.538 17.740 1.00 0.00 C ATOM 396 CD2 LEU A 30 -1.847 -35.344 16.936 1.00 0.00 C ATOM 0 H LEU A 30 -2.680 -39.135 16.753 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.118 -36.954 15.108 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.572 -38.384 15.957 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.560 -36.854 15.102 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.852 -37.317 17.795 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.065 -36.006 18.687 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.606 -37.514 17.913 1.00 0.00 H new ATOM 0 HD13 LEU A 30 0.779 -35.963 17.058 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.903 -34.832 17.896 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.232 -34.762 16.249 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.850 -35.451 16.523 1.00 0.00 H new ATOM 408 N VAL A 31 -1.969 -39.598 13.567 1.00 0.00 N ATOM 409 CA VAL A 31 -1.682 -40.203 12.269 1.00 0.00 C ATOM 410 C VAL A 31 -2.769 -39.853 11.267 1.00 0.00 C ATOM 411 O VAL A 31 -2.504 -39.665 10.081 1.00 0.00 O ATOM 412 CB VAL A 31 -1.604 -41.738 12.367 1.00 0.00 C ATOM 413 CG1 VAL A 31 -1.534 -42.357 10.979 1.00 0.00 C ATOM 414 CG2 VAL A 31 -0.368 -42.160 13.144 1.00 0.00 C ATOM 0 H VAL A 31 -1.993 -40.263 14.340 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.720 -39.810 11.942 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.500 -42.084 12.882 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.479 -43.442 11.067 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.424 -42.083 10.413 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -0.648 -41.990 10.461 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.329 -43.248 13.203 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.524 -41.792 12.637 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -0.411 -41.743 14.150 1.00 0.00 H new ATOM 424 N ILE A 32 -4.001 -39.769 11.761 1.00 0.00 N ATOM 425 CA ILE A 32 -5.156 -39.442 10.928 1.00 0.00 C ATOM 426 C ILE A 32 -5.039 -38.025 10.390 1.00 0.00 C ATOM 427 O ILE A 32 -5.325 -37.762 9.223 1.00 0.00 O ATOM 428 CB ILE A 32 -6.471 -39.540 11.723 1.00 0.00 C ATOM 429 CG1 ILE A 32 -6.749 -40.992 12.118 1.00 0.00 C ATOM 430 CG2 ILE A 32 -7.638 -39.036 10.887 1.00 0.00 C ATOM 431 CD1 ILE A 32 -7.884 -41.150 13.106 1.00 0.00 C ATOM 0 H ILE A 32 -4.227 -39.924 12.743 1.00 0.00 H new ATOM 0 HA ILE A 32 -5.171 -40.162 10.110 1.00 0.00 H new ATOM 0 HB ILE A 32 -6.366 -38.926 12.618 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -6.979 -41.565 11.220 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -5.844 -41.422 12.547 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -8.559 -39.113 11.465 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -7.467 -37.995 10.613 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -7.725 -39.639 9.983 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -8.021 -42.206 13.337 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -7.649 -40.606 14.021 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -8.802 -40.752 12.673 1.00 0.00 H new ATOM 443 N LEU A 33 -4.614 -37.114 11.260 1.00 0.00 N ATOM 444 CA LEU A 33 -4.449 -35.708 10.899 1.00 0.00 C ATOM 445 C LEU A 33 -3.401 -35.559 9.808 1.00 0.00 C ATOM 446 O LEU A 33 -3.617 -34.876 8.808 1.00 0.00 O ATOM 447 CB LEU A 33 -4.003 -34.892 12.114 1.00 0.00 C ATOM 448 CG LEU A 33 -5.055 -34.664 13.201 1.00 0.00 C ATOM 449 CD1 LEU A 33 -4.444 -33.953 14.399 1.00 0.00 C ATOM 450 CD2 LEU A 33 -6.197 -33.810 12.673 1.00 0.00 C ATOM 0 H LEU A 33 -4.375 -37.326 12.229 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.411 -35.341 10.541 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -3.147 -35.392 12.566 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -3.656 -33.920 11.764 1.00 0.00 H new ATOM 0 HG LEU A 33 -5.431 -35.642 13.501 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -5.209 -33.800 15.161 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -3.638 -34.561 14.811 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -4.047 -32.988 14.085 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -6.934 -33.660 13.462 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -5.810 -32.844 12.350 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.667 -34.313 11.828 1.00 0.00 H new ATOM 462 N ALA A 34 -2.260 -36.209 10.014 1.00 0.00 N ATOM 463 CA ALA A 34 -1.155 -36.166 9.060 1.00 0.00 C ATOM 464 C ALA A 34 -1.600 -36.692 7.705 1.00 0.00 C ATOM 465 O ALA A 34 -1.246 -36.144 6.662 1.00 0.00 O ATOM 466 CB ALA A 34 0.003 -37.020 9.552 1.00 0.00 C ATOM 0 H ALA A 34 -2.075 -36.777 10.841 1.00 0.00 H new ATOM 0 HA ALA A 34 -0.836 -35.128 8.965 1.00 0.00 H new ATOM 0 HB1 ALA A 34 0.819 -36.978 8.830 1.00 0.00 H new ATOM 0 HB2 ALA A 34 0.350 -36.643 10.514 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -0.328 -38.052 9.665 1.00 0.00 H new ATOM 472 N VAL A 35 -2.385 -37.765 7.734 1.00 0.00 N ATOM 473 CA VAL A 35 -2.898 -38.389 6.518 1.00 0.00 C ATOM 474 C VAL A 35 -3.655 -37.375 5.677 1.00 0.00 C ATOM 475 O VAL A 35 -3.501 -37.318 4.458 1.00 0.00 O ATOM 476 CB VAL A 35 -3.860 -39.548 6.841 1.00 0.00 C ATOM 477 CG1 VAL A 35 -4.540 -40.044 5.574 1.00 0.00 C ATOM 478 CG2 VAL A 35 -3.103 -40.709 7.466 1.00 0.00 C ATOM 0 H VAL A 35 -2.682 -38.224 8.595 1.00 0.00 H new ATOM 0 HA VAL A 35 -2.036 -38.772 5.971 1.00 0.00 H new ATOM 0 HB VAL A 35 -4.608 -39.174 7.540 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -5.216 -40.863 5.821 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -5.106 -39.229 5.122 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -3.786 -40.396 4.870 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -3.798 -41.519 7.688 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.342 -41.064 6.771 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -2.626 -40.378 8.388 1.00 0.00 H new ATOM 488 N ALA A 36 -4.477 -36.573 6.347 1.00 0.00 N ATOM 489 CA ALA A 36 -5.276 -35.546 5.685 1.00 0.00 C ATOM 490 C ALA A 36 -4.377 -34.486 5.071 1.00 0.00 C ATOM 491 O ALA A 36 -4.561 -34.083 3.923 1.00 0.00 O ATOM 492 CB ALA A 36 -6.205 -34.871 6.683 1.00 0.00 C ATOM 0 H ALA A 36 -4.608 -36.616 7.358 1.00 0.00 H new ATOM 0 HA ALA A 36 -5.861 -36.031 4.904 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -6.794 -34.108 6.174 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -6.873 -35.614 7.118 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -5.615 -34.407 7.473 1.00 0.00 H new ATOM 498 N GLY A 37 -3.399 -34.038 5.853 1.00 0.00 N ATOM 499 CA GLY A 37 -2.451 -33.020 5.412 1.00 0.00 C ATOM 500 C GLY A 37 -1.874 -33.383 4.053 1.00 0.00 C ATOM 501 O GLY A 37 -2.020 -32.644 3.081 1.00 0.00 O ATOM 0 H GLY A 37 -3.242 -34.368 6.805 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.948 -32.052 5.356 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.647 -32.923 6.141 1.00 0.00 H new ATOM 505 N LEU A 38 -1.215 -34.537 3.999 1.00 0.00 N ATOM 506 CA LEU A 38 -0.601 -35.029 2.768 1.00 0.00 C ATOM 507 C LEU A 38 -1.655 -35.219 1.689 1.00 0.00 C ATOM 508 O LEU A 38 -1.425 -34.923 0.518 1.00 0.00 O ATOM 509 CB LEU A 38 0.089 -36.372 3.013 1.00 0.00 C ATOM 510 CG LEU A 38 1.366 -36.334 3.855 1.00 0.00 C ATOM 511 CD1 LEU A 38 1.874 -37.743 4.126 1.00 0.00 C ATOM 512 CD2 LEU A 38 2.463 -35.565 3.134 1.00 0.00 C ATOM 0 H LEU A 38 -1.092 -35.155 4.801 1.00 0.00 H new ATOM 0 HA LEU A 38 0.133 -34.291 2.443 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.623 -37.038 3.500 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.330 -36.815 2.046 1.00 0.00 H new ATOM 0 HG LEU A 38 1.121 -35.840 4.795 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.783 -37.693 4.726 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.113 -38.307 4.666 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.091 -38.240 3.180 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.362 -35.550 3.750 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.683 -36.050 2.183 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.131 -34.543 2.952 1.00 0.00 H new ATOM 524 N ILE A 39 -2.816 -35.720 2.100 1.00 0.00 N ATOM 525 CA ILE A 39 -3.929 -35.962 1.187 1.00 0.00 C ATOM 526 C ILE A 39 -4.337 -34.674 0.492 1.00 0.00 C ATOM 527 O ILE A 39 -4.570 -34.649 -0.716 1.00 0.00 O ATOM 528 CB ILE A 39 -5.161 -36.509 1.932 1.00 0.00 C ATOM 529 CG1 ILE A 39 -4.880 -37.914 2.468 1.00 0.00 C ATOM 530 CG2 ILE A 39 -6.359 -36.581 0.998 1.00 0.00 C ATOM 531 CD1 ILE A 39 -4.554 -38.925 1.391 1.00 0.00 C ATOM 0 H ILE A 39 -3.012 -35.969 3.070 1.00 0.00 H new ATOM 0 HA ILE A 39 -3.587 -36.698 0.459 1.00 0.00 H new ATOM 0 HB ILE A 39 -5.378 -35.833 2.759 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -4.048 -37.865 3.171 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -5.749 -38.260 3.027 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -7.221 -36.970 1.541 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -6.587 -35.584 0.621 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -6.129 -37.241 0.162 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -4.367 -39.897 1.849 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.394 -39.005 0.701 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -3.666 -38.603 0.847 1.00 0.00 H new ATOM 543 N TYR A 40 -4.422 -33.602 1.274 1.00 0.00 N ATOM 544 CA TYR A 40 -4.802 -32.289 0.759 1.00 0.00 C ATOM 545 C TYR A 40 -3.712 -31.734 -0.142 1.00 0.00 C ATOM 546 O TYR A 40 -3.988 -31.159 -1.194 1.00 0.00 O ATOM 547 CB TYR A 40 -5.024 -31.306 1.910 1.00 0.00 C ATOM 548 CG TYR A 40 -5.448 -29.925 1.463 1.00 0.00 C ATOM 549 CD1 TYR A 40 -6.757 -29.674 1.072 1.00 0.00 C ATOM 550 CD2 TYR A 40 -4.537 -28.877 1.433 1.00 0.00 C ATOM 551 CE1 TYR A 40 -7.153 -28.415 0.662 1.00 0.00 C ATOM 552 CE2 TYR A 40 -4.915 -27.611 1.026 1.00 0.00 C ATOM 553 CZ TYR A 40 -6.236 -27.387 0.639 1.00 0.00 C ATOM 554 OH TYR A 40 -6.627 -26.133 0.231 1.00 0.00 O ATOM 0 H TYR A 40 -4.231 -33.617 2.276 1.00 0.00 H new ATOM 0 HA TYR A 40 -5.725 -32.410 0.192 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -5.784 -31.710 2.579 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -4.103 -31.224 2.487 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -7.479 -30.477 1.089 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -3.515 -29.054 1.733 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -8.175 -28.238 0.361 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -4.196 -26.805 1.008 1.00 0.00 H new ATOM 0 HH TYR A 40 -5.862 -25.522 0.274 1.00 0.00 H new ATOM 564 N SER A 41 -2.465 -31.913 0.286 1.00 0.00 N ATOM 565 CA SER A 41 -1.307 -31.440 -0.465 1.00 0.00 C ATOM 566 C SER A 41 -1.267 -32.080 -1.843 1.00 0.00 C ATOM 567 O SER A 41 -1.124 -31.399 -2.857 1.00 0.00 O ATOM 568 CB SER A 41 -0.012 -31.793 0.269 1.00 0.00 C ATOM 569 OG SER A 41 0.085 -31.094 1.498 1.00 0.00 O ATOM 0 H SER A 41 -2.230 -32.387 1.158 1.00 0.00 H new ATOM 0 HA SER A 41 -1.395 -30.358 -0.562 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.024 -32.867 0.454 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.844 -31.549 -0.360 1.00 0.00 H new ATOM 0 HG SER A 41 -0.547 -31.476 2.142 1.00 0.00 H new ATOM 575 N MET A 42 -1.396 -33.404 -1.865 1.00 0.00 N ATOM 576 CA MET A 42 -1.379 -34.168 -3.109 1.00 0.00 C ATOM 577 C MET A 42 -2.565 -33.793 -3.982 1.00 0.00 C ATOM 578 O MET A 42 -2.441 -33.652 -5.198 1.00 0.00 O ATOM 579 CB MET A 42 -1.450 -35.668 -2.817 1.00 0.00 C ATOM 580 CG MET A 42 -1.353 -36.546 -4.054 1.00 0.00 C ATOM 581 SD MET A 42 -1.408 -38.306 -3.665 1.00 0.00 S ATOM 582 CE MET A 42 -3.119 -38.489 -3.168 1.00 0.00 C ATOM 0 H MET A 42 -1.514 -33.974 -1.027 1.00 0.00 H new ATOM 0 HA MET A 42 -0.449 -33.935 -3.628 1.00 0.00 H new ATOM 0 HB2 MET A 42 -0.644 -35.933 -2.133 1.00 0.00 H new ATOM 0 HB3 MET A 42 -2.387 -35.884 -2.304 1.00 0.00 H new ATOM 0 HG2 MET A 42 -2.171 -36.302 -4.732 1.00 0.00 H new ATOM 0 HG3 MET A 42 -0.425 -36.323 -4.581 1.00 0.00 H new ATOM 0 HE1 MET A 42 -3.372 -39.548 -3.119 1.00 0.00 H new ATOM 0 HE2 MET A 42 -3.263 -38.036 -2.187 1.00 0.00 H new ATOM 0 HE3 MET A 42 -3.764 -37.995 -3.895 1.00 0.00 H new ATOM 592 N LEU A 43 -3.720 -33.631 -3.343 1.00 0.00 N ATOM 593 CA LEU A 43 -4.952 -33.269 -4.037 1.00 0.00 C ATOM 594 C LEU A 43 -4.932 -31.801 -4.428 1.00 0.00 C ATOM 595 O LEU A 43 -5.363 -31.426 -5.517 1.00 0.00 O ATOM 596 CB LEU A 43 -6.165 -33.513 -3.137 1.00 0.00 C ATOM 597 CG LEU A 43 -6.521 -34.975 -2.861 1.00 0.00 C ATOM 598 CD1 LEU A 43 -7.660 -35.070 -1.857 1.00 0.00 C ATOM 599 CD2 LEU A 43 -6.955 -35.674 -4.140 1.00 0.00 C ATOM 0 H LEU A 43 -3.828 -33.746 -2.335 1.00 0.00 H new ATOM 0 HA LEU A 43 -5.023 -33.888 -4.931 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -5.988 -33.018 -2.182 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -7.030 -33.030 -3.591 1.00 0.00 H new ATOM 0 HG LEU A 43 -5.630 -35.457 -2.459 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -7.898 -36.118 -1.675 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -7.361 -34.598 -0.921 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -8.539 -34.562 -2.255 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -7.203 -36.712 -3.921 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -7.830 -35.170 -4.551 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -6.143 -35.641 -4.866 1.00 0.00 H new ATOM 611 N ARG A 44 -4.422 -30.972 -3.522 1.00 0.00 N ATOM 612 CA ARG A 44 -4.331 -29.532 -3.745 1.00 0.00 C ATOM 613 C ARG A 44 -3.097 -29.197 -4.566 1.00 0.00 C ATOM 614 O ARG A 44 -3.097 -28.260 -5.362 1.00 0.00 O ATOM 615 CB ARG A 44 -4.241 -28.788 -2.411 1.00 0.00 C ATOM 616 CG ARG A 44 -4.234 -27.274 -2.544 1.00 0.00 C ATOM 617 CD ARG A 44 -5.565 -26.760 -3.069 1.00 0.00 C ATOM 618 NE ARG A 44 -5.581 -25.304 -3.187 1.00 0.00 N ATOM 619 CZ ARG A 44 -6.554 -24.613 -3.772 1.00 0.00 C ATOM 620 NH1 ARG A 44 -7.595 -25.246 -4.295 1.00 0.00 N ATOM 621 NH2 ARG A 44 -6.483 -23.290 -3.833 1.00 0.00 N ATOM 0 H ARG A 44 -4.062 -31.277 -2.618 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.227 -29.222 -4.282 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -5.083 -29.083 -1.785 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -3.334 -29.101 -1.893 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -4.024 -26.822 -1.574 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -3.433 -26.970 -3.217 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -5.767 -27.205 -4.043 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -6.366 -27.078 -2.401 1.00 0.00 H new ATOM 0 HE ARG A 44 -4.795 -24.785 -2.795 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -7.649 -26.263 -4.248 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -8.342 -24.715 -4.744 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -5.682 -22.803 -3.431 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -7.230 -22.759 -4.282 1.00 0.00 H new ATOM 635 N LYS A 45 -2.041 -29.979 -4.360 1.00 0.00 N ATOM 636 CA LYS A 45 -0.779 -29.789 -5.070 1.00 0.00 C ATOM 637 C LYS A 45 -0.907 -30.244 -6.514 1.00 0.00 C ATOM 638 O LYS A 45 -0.488 -29.551 -7.439 1.00 0.00 O ATOM 639 CB LYS A 45 0.337 -30.598 -4.405 1.00 0.00 C ATOM 640 CG LYS A 45 1.702 -30.418 -5.049 1.00 0.00 C ATOM 641 CD LYS A 45 2.770 -31.203 -4.307 1.00 0.00 C ATOM 642 CE LYS A 45 4.133 -31.035 -4.959 1.00 0.00 C ATOM 643 NZ LYS A 45 5.193 -31.790 -4.235 1.00 0.00 N ATOM 0 H LYS A 45 -2.035 -30.757 -3.701 1.00 0.00 H new ATOM 0 HA LYS A 45 -0.536 -28.727 -5.037 1.00 0.00 H new ATOM 0 HB2 LYS A 45 0.402 -30.312 -3.355 1.00 0.00 H new ATOM 0 HB3 LYS A 45 0.071 -31.655 -4.432 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.662 -30.746 -6.088 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.966 -29.360 -5.058 1.00 0.00 H new ATOM 0 HD2 LYS A 45 2.817 -30.868 -3.271 1.00 0.00 H new ATOM 0 HD3 LYS A 45 2.501 -32.259 -4.289 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.085 -31.377 -5.993 1.00 0.00 H new ATOM 0 HE3 LYS A 45 4.395 -29.977 -4.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.107 -31.649 -4.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.257 -31.446 -3.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.957 -32.803 -4.232 1.00 0.00 H new ATOM 657 N ALA A 46 -1.494 -31.424 -6.695 1.00 0.00 N ATOM 658 CA ALA A 46 -1.693 -32.002 -8.021 1.00 0.00 C ATOM 659 C ALA A 46 -2.390 -33.349 -7.897 1.00 0.00 C ATOM 660 O ALA A 46 -2.696 -33.794 -6.793 1.00 0.00 O ATOM 661 CB ALA A 46 -0.344 -32.152 -8.717 1.00 0.00 C ATOM 0 H ALA A 46 -1.843 -32.004 -5.932 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.323 -31.344 -8.619 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -0.491 -32.583 -9.707 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.126 -31.173 -8.814 1.00 0.00 H new ATOM 0 HB3 ALA A 46 0.299 -32.806 -8.128 1.00 0.00 H new