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+ 145:sc= 0.0157 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -116:sc= -1.58 (180deg=-2.81!) USER MOD Single : A 12 ASN :FLIP amide:sc= 0.502 F(o=-0.28,f=0.5) USER MOD Single : A 13 SER OG : rot -150:sc= -2! USER MOD Single : A 15 GLN : amide:sc= -0.0196 K(o=-0.02,f=-1.2!) USER MOD Single : A 17 SER OG : rot 180:sc= -2.14! USER MOD Single : A 19 THR OG1 : rot -47:sc= 0.208 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 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 52:sc= 0.374 USER MOD Single : A 40 LYS NZ :NH3+ -149:sc= -0.726 (180deg=-1.71!) USER MOD Single : A 43 LYS NZ :NH3+ -173:sc= -0.345 (180deg=-0.439) USER MOD Single : A 44 LYS NZ :NH3+ 167:sc= -0.112 (180deg=-0.426) USER MOD Single : A 46 THR OG1 : rot 180:sc= -1.38 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 24.234 12.977 34.775 1.00 0.00 N ATOM 2 CA ALA A 1 24.911 14.130 35.434 1.00 0.00 C ATOM 3 C ALA A 1 26.228 13.676 36.049 1.00 0.00 C ATOM 4 O ALA A 1 26.317 12.587 36.618 1.00 0.00 O ATOM 5 CB ALA A 1 24.021 14.737 36.522 1.00 0.00 C ATOM 0 H1 ALA A 1 23.204 13.069 34.886 1.00 0.00 H new ATOM 0 H2 ALA A 1 24.473 12.966 33.763 1.00 0.00 H new ATOM 0 H3 ALA A 1 24.552 12.090 35.215 1.00 0.00 H new ATOM 0 HA ALA A 1 25.103 14.890 34.677 1.00 0.00 H new ATOM 0 HB1 ALA A 1 24.537 15.576 36.988 1.00 0.00 H new ATOM 0 HB2 ALA A 1 23.089 15.086 36.077 1.00 0.00 H new ATOM 0 HB3 ALA A 1 23.802 13.981 37.277 1.00 0.00 H new ATOM 13 N GLU A 2 27.251 14.516 35.933 1.00 0.00 N ATOM 14 CA GLU A 2 28.567 14.201 36.480 1.00 0.00 C ATOM 15 C GLU A 2 29.090 12.901 35.883 1.00 0.00 C ATOM 16 O GLU A 2 29.070 11.855 36.534 1.00 0.00 O ATOM 17 CB GLU A 2 28.486 14.082 37.999 1.00 0.00 C ATOM 18 CG GLU A 2 29.865 14.208 38.639 1.00 0.00 C ATOM 19 CD GLU A 2 30.519 12.837 38.755 1.00 0.00 C ATOM 20 OE1 GLU A 2 30.087 12.044 39.617 1.00 0.00 O ATOM 21 OE2 GLU A 2 31.461 12.559 37.983 1.00 0.00 O ATOM 0 H GLU A 2 27.195 15.421 35.465 1.00 0.00 H new ATOM 0 HA GLU A 2 29.255 15.006 36.223 1.00 0.00 H new ATOM 0 HB2 GLU A 2 27.828 14.857 38.392 1.00 0.00 H new ATOM 0 HB3 GLU A 2 28.044 13.122 38.268 1.00 0.00 H new ATOM 0 HG2 GLU A 2 30.492 14.869 38.041 1.00 0.00 H new ATOM 0 HG3 GLU A 2 29.776 14.661 39.626 1.00 0.00 H new ATOM 28 N GLY A 3 29.553 12.971 34.640 1.00 0.00 N ATOM 29 CA GLY A 3 30.079 11.800 33.949 1.00 0.00 C ATOM 30 C GLY A 3 30.323 12.109 32.478 1.00 0.00 C ATOM 31 O GLY A 3 29.398 12.468 31.748 1.00 0.00 O ATOM 0 H GLY A 3 29.575 13.829 34.089 1.00 0.00 H new ATOM 0 HA2 GLY A 3 31.010 11.482 34.418 1.00 0.00 H new ATOM 0 HA3 GLY A 3 29.377 10.971 34.040 1.00 0.00 H new ATOM 35 N ASP A 4 31.572 11.971 32.046 1.00 0.00 N ATOM 36 CA ASP A 4 31.935 12.239 30.658 1.00 0.00 C ATOM 37 C ASP A 4 32.581 11.011 30.029 1.00 0.00 C ATOM 38 O ASP A 4 31.973 10.333 29.200 1.00 0.00 O ATOM 39 CB ASP A 4 32.891 13.427 30.592 1.00 0.00 C ATOM 40 CG ASP A 4 33.269 13.723 29.147 1.00 0.00 C ATOM 41 OD1 ASP A 4 34.111 12.988 28.590 1.00 0.00 O ATOM 42 OD2 ASP A 4 32.725 14.690 28.575 1.00 0.00 O ATOM 0 H ASP A 4 32.350 11.675 32.636 1.00 0.00 H new ATOM 0 HA ASP A 4 31.030 12.478 30.099 1.00 0.00 H new ATOM 0 HB2 ASP A 4 32.423 14.304 31.039 1.00 0.00 H new ATOM 0 HB3 ASP A 4 33.788 13.213 31.173 1.00 0.00 H new ATOM 47 N ASP A 5 33.816 10.736 30.424 1.00 0.00 N ATOM 48 CA ASP A 5 34.555 9.593 29.901 1.00 0.00 C ATOM 49 C ASP A 5 33.762 8.304 30.096 1.00 0.00 C ATOM 50 O ASP A 5 33.648 7.802 31.215 1.00 0.00 O ATOM 51 CB ASP A 5 35.902 9.480 30.607 1.00 0.00 C ATOM 52 CG ASP A 5 36.709 8.332 30.016 1.00 0.00 C ATOM 53 OD1 ASP A 5 36.868 8.292 28.778 1.00 0.00 O ATOM 54 OD2 ASP A 5 37.181 7.474 30.792 1.00 0.00 O ATOM 0 H ASP A 5 34.330 11.291 31.108 1.00 0.00 H new ATOM 0 HA ASP A 5 34.716 9.745 28.834 1.00 0.00 H new ATOM 0 HB2 ASP A 5 36.455 10.414 30.504 1.00 0.00 H new ATOM 0 HB3 ASP A 5 35.749 9.316 31.674 1.00 0.00 H new ATOM 59 N PRO A 6 33.206 7.745 29.007 1.00 0.00 N ATOM 60 CA PRO A 6 32.425 6.507 29.061 1.00 0.00 C ATOM 61 C PRO A 6 33.306 5.263 28.966 1.00 0.00 C ATOM 62 O PRO A 6 33.091 4.286 29.684 1.00 0.00 O ATOM 63 CB PRO A 6 31.494 6.622 27.861 1.00 0.00 C ATOM 64 CG PRO A 6 32.173 7.550 26.895 1.00 0.00 C ATOM 65 CD PRO A 6 33.286 8.263 27.635 1.00 0.00 C ATOM 0 HA PRO A 6 31.894 6.394 30.006 1.00 0.00 H new ATOM 0 HB2 PRO A 6 31.320 5.646 27.407 1.00 0.00 H new ATOM 0 HB3 PRO A 6 30.521 7.013 28.159 1.00 0.00 H new ATOM 0 HG2 PRO A 6 32.574 6.992 26.049 1.00 0.00 H new ATOM 0 HG3 PRO A 6 31.460 8.270 26.493 1.00 0.00 H new ATOM 0 HD2 PRO A 6 34.258 8.054 27.188 1.00 0.00 H new ATOM 0 HD3 PRO A 6 33.150 9.344 27.610 1.00 0.00 H new ATOM 73 N ALA A 7 34.303 5.309 28.078 1.00 0.00 N ATOM 74 CA ALA A 7 35.241 4.199 27.874 1.00 0.00 C ATOM 75 C ALA A 7 34.669 3.163 26.913 1.00 0.00 C ATOM 76 O ALA A 7 35.360 2.702 26.005 1.00 0.00 O ATOM 77 CB ALA A 7 35.594 3.534 29.206 1.00 0.00 C ATOM 0 H ALA A 7 34.483 6.116 27.480 1.00 0.00 H new ATOM 0 HA ALA A 7 36.149 4.613 27.435 1.00 0.00 H new ATOM 0 HB1 ALA A 7 36.290 2.714 29.030 1.00 0.00 H new ATOM 0 HB2 ALA A 7 36.056 4.267 29.867 1.00 0.00 H new ATOM 0 HB3 ALA A 7 34.687 3.147 29.671 1.00 0.00 H new ATOM 83 N LYS A 8 33.414 2.781 27.125 1.00 0.00 N ATOM 84 CA LYS A 8 32.766 1.784 26.288 1.00 0.00 C ATOM 85 C LYS A 8 31.345 2.229 25.921 1.00 0.00 C ATOM 86 O LYS A 8 30.987 2.271 24.744 1.00 0.00 O ATOM 87 CB LYS A 8 32.764 0.446 27.045 1.00 0.00 C ATOM 88 CG LYS A 8 31.596 -0.466 26.637 1.00 0.00 C ATOM 89 CD LYS A 8 31.654 -0.842 25.147 1.00 0.00 C ATOM 90 CE LYS A 8 33.078 -1.171 24.674 1.00 0.00 C ATOM 91 NZ LYS A 8 33.781 -2.067 25.638 1.00 0.00 N ATOM 0 H LYS A 8 32.826 3.150 27.872 1.00 0.00 H new ATOM 0 HA LYS A 8 33.311 1.665 25.352 1.00 0.00 H new ATOM 0 HB2 LYS A 8 33.705 -0.072 26.861 1.00 0.00 H new ATOM 0 HB3 LYS A 8 32.711 0.640 28.116 1.00 0.00 H new ATOM 0 HG2 LYS A 8 31.616 -1.373 27.241 1.00 0.00 H new ATOM 0 HG3 LYS A 8 30.652 0.037 26.848 1.00 0.00 H new ATOM 0 HD2 LYS A 8 31.008 -1.702 24.968 1.00 0.00 H new ATOM 0 HD3 LYS A 8 31.259 -0.018 24.553 1.00 0.00 H new ATOM 0 HE2 LYS A 8 33.036 -1.649 23.695 1.00 0.00 H new ATOM 0 HE3 LYS A 8 33.645 -0.248 24.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 34.599 -1.568 26.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 33.128 -2.336 26.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 34.107 -2.922 25.143 1.00 0.00 H new ATOM 105 N ALA A 9 30.540 2.539 26.938 1.00 0.00 N ATOM 106 CA ALA A 9 29.149 2.963 26.742 1.00 0.00 C ATOM 107 C ALA A 9 28.992 3.852 25.510 1.00 0.00 C ATOM 108 O ALA A 9 28.609 3.381 24.439 1.00 0.00 O ATOM 109 CB ALA A 9 28.660 3.710 27.981 1.00 0.00 C ATOM 0 H ALA A 9 30.829 2.504 27.916 1.00 0.00 H new ATOM 0 HA ALA A 9 28.548 2.068 26.584 1.00 0.00 H new ATOM 0 HB1 ALA A 9 27.627 4.024 27.833 1.00 0.00 H new ATOM 0 HB2 ALA A 9 28.719 3.053 28.849 1.00 0.00 H new ATOM 0 HB3 ALA A 9 29.285 4.587 28.147 1.00 0.00 H new ATOM 115 N ALA A 10 29.280 5.139 25.669 1.00 0.00 N ATOM 116 CA ALA A 10 29.162 6.100 24.573 1.00 0.00 C ATOM 117 C ALA A 10 29.804 5.564 23.296 1.00 0.00 C ATOM 118 O ALA A 10 29.198 5.601 22.226 1.00 0.00 O ATOM 119 CB ALA A 10 29.819 7.419 24.968 1.00 0.00 C ATOM 0 H ALA A 10 29.598 5.544 26.549 1.00 0.00 H new ATOM 0 HA ALA A 10 28.102 6.263 24.378 1.00 0.00 H new ATOM 0 HB1 ALA A 10 29.728 8.131 24.148 1.00 0.00 H new ATOM 0 HB2 ALA A 10 29.326 7.820 25.853 1.00 0.00 H new ATOM 0 HB3 ALA A 10 30.873 7.249 25.186 1.00 0.00 H new ATOM 125 N PHE A 11 31.036 5.078 23.410 1.00 0.00 N ATOM 126 CA PHE A 11 31.765 4.548 22.257 1.00 0.00 C ATOM 127 C PHE A 11 30.916 3.546 21.479 1.00 0.00 C ATOM 128 O PHE A 11 30.897 3.562 20.249 1.00 0.00 O ATOM 129 CB PHE A 11 33.063 3.879 22.708 1.00 0.00 C ATOM 130 CG PHE A 11 34.256 4.283 21.858 1.00 0.00 C ATOM 131 CD1 PHE A 11 34.940 5.465 22.125 1.00 0.00 C ATOM 132 CD2 PHE A 11 34.671 3.474 20.804 1.00 0.00 C ATOM 133 CE1 PHE A 11 36.027 5.830 21.347 1.00 0.00 C ATOM 134 CE2 PHE A 11 35.759 3.846 20.030 1.00 0.00 C ATOM 135 CZ PHE A 11 36.435 5.021 20.302 1.00 0.00 C ATOM 0 H PHE A 11 31.553 5.039 24.288 1.00 0.00 H new ATOM 0 HA PHE A 11 32.000 5.386 21.601 1.00 0.00 H new ATOM 0 HB2 PHE A 11 33.259 4.139 23.748 1.00 0.00 H new ATOM 0 HB3 PHE A 11 32.943 2.796 22.667 1.00 0.00 H new ATOM 0 HD1 PHE A 11 34.623 6.099 22.940 1.00 0.00 H new ATOM 0 HD2 PHE A 11 34.145 2.556 20.589 1.00 0.00 H new ATOM 0 HE1 PHE A 11 36.556 6.748 21.557 1.00 0.00 H new ATOM 0 HE2 PHE A 11 36.079 3.217 19.213 1.00 0.00 H new ATOM 0 HZ PHE A 11 37.283 5.308 19.698 1.00 0.00 H new ATOM 145 N ASN A 12 30.226 2.668 22.198 1.00 0.00 N ATOM 146 CA ASN A 12 29.389 1.649 21.568 1.00 0.00 C ATOM 147 C ASN A 12 28.138 2.269 20.954 1.00 0.00 C ATOM 148 O ASN A 12 27.541 1.704 20.037 1.00 0.00 O ATOM 149 CB ASN A 12 28.991 0.597 22.597 1.00 0.00 C ATOM 150 CG ASN A 12 28.755 -0.745 21.916 1.00 0.00 C ATOM 151 OD1 ASN A 12 29.221 -1.817 22.545 1.00 0.00 O flip ATOM 152 ND2 ASN A 12 28.160 -0.810 20.841 1.00 0.00 N flip ATOM 0 H ASN A 12 30.228 2.640 23.218 1.00 0.00 H new ATOM 0 HA ASN A 12 29.965 1.180 20.771 1.00 0.00 H new ATOM 0 HB2 ASN A 12 29.775 0.499 23.348 1.00 0.00 H new ATOM 0 HB3 ASN A 12 28.087 0.912 23.118 1.00 0.00 H new ATOM 0 HD21 ASN A 12 27.819 0.041 20.394 1.00 0.00 H new ATOM 0 HD22 ASN A 12 28.007 -1.715 20.397 1.00 0.00 H new ATOM 159 N SER A 13 27.739 3.425 21.469 1.00 0.00 N ATOM 160 CA SER A 13 26.551 4.117 20.979 1.00 0.00 C ATOM 161 C SER A 13 26.765 4.688 19.585 1.00 0.00 C ATOM 162 O SER A 13 25.821 5.176 18.964 1.00 0.00 O ATOM 163 CB SER A 13 26.204 5.255 21.921 1.00 0.00 C ATOM 164 OG SER A 13 26.819 5.059 23.182 1.00 0.00 O ATOM 0 H SER A 13 28.222 3.905 22.228 1.00 0.00 H new ATOM 0 HA SER A 13 25.740 3.390 20.934 1.00 0.00 H new ATOM 0 HB2 SER A 13 26.532 6.202 21.493 1.00 0.00 H new ATOM 0 HB3 SER A 13 25.123 5.318 22.043 1.00 0.00 H new ATOM 0 HG SER A 13 26.266 5.464 23.882 1.00 0.00 H new ATOM 170 N LEU A 14 27.995 4.644 19.089 1.00 0.00 N ATOM 171 CA LEU A 14 28.278 5.181 17.764 1.00 0.00 C ATOM 172 C LEU A 14 28.276 4.055 16.743 1.00 0.00 C ATOM 173 O LEU A 14 27.586 4.112 15.728 1.00 0.00 O ATOM 174 CB LEU A 14 29.635 5.895 17.736 1.00 0.00 C ATOM 175 CG LEU A 14 29.577 7.295 18.351 1.00 0.00 C ATOM 176 CD1 LEU A 14 28.729 8.250 17.499 1.00 0.00 C ATOM 177 CD2 LEU A 14 29.046 7.252 19.788 1.00 0.00 C ATOM 0 H LEU A 14 28.801 4.249 19.574 1.00 0.00 H new ATOM 0 HA LEU A 14 27.502 5.906 17.517 1.00 0.00 H new ATOM 0 HB2 LEU A 14 30.368 5.295 18.276 1.00 0.00 H new ATOM 0 HB3 LEU A 14 29.981 5.969 16.705 1.00 0.00 H new ATOM 0 HG LEU A 14 30.598 7.676 18.374 1.00 0.00 H new ATOM 0 HD11 LEU A 14 28.710 9.235 17.966 1.00 0.00 H new ATOM 0 HD12 LEU A 14 29.162 8.330 16.502 1.00 0.00 H new ATOM 0 HD13 LEU A 14 27.712 7.865 17.423 1.00 0.00 H new ATOM 0 HD21 LEU A 14 29.017 8.262 20.196 1.00 0.00 H new ATOM 0 HD22 LEU A 14 28.041 6.831 19.792 1.00 0.00 H new ATOM 0 HD23 LEU A 14 29.702 6.632 20.400 1.00 0.00 H new ATOM 189 N GLN A 15 29.058 3.031 17.038 1.00 0.00 N ATOM 190 CA GLN A 15 29.183 1.859 16.186 1.00 0.00 C ATOM 191 C GLN A 15 27.816 1.406 15.669 1.00 0.00 C ATOM 192 O GLN A 15 27.660 1.095 14.488 1.00 0.00 O ATOM 193 CB GLN A 15 29.850 0.762 17.015 1.00 0.00 C ATOM 194 CG GLN A 15 29.670 -0.630 16.409 1.00 0.00 C ATOM 195 CD GLN A 15 30.235 -1.690 17.343 1.00 0.00 C ATOM 196 OE1 GLN A 15 30.282 -1.500 18.559 1.00 0.00 O ATOM 197 NE2 GLN A 15 30.665 -2.810 16.776 1.00 0.00 N ATOM 0 H GLN A 15 29.629 2.988 17.882 1.00 0.00 H new ATOM 0 HA GLN A 15 29.786 2.090 15.308 1.00 0.00 H new ATOM 0 HB2 GLN A 15 30.914 0.979 17.107 1.00 0.00 H new ATOM 0 HB3 GLN A 15 29.435 0.771 18.023 1.00 0.00 H new ATOM 0 HG2 GLN A 15 28.612 -0.821 16.228 1.00 0.00 H new ATOM 0 HG3 GLN A 15 30.173 -0.681 15.443 1.00 0.00 H new ATOM 0 HE21 GLN A 15 30.607 -2.924 15.764 1.00 0.00 H new ATOM 0 HE22 GLN A 15 31.054 -3.557 17.352 1.00 0.00 H new ATOM 206 N ALA A 16 26.837 1.361 16.563 1.00 0.00 N ATOM 207 CA ALA A 16 25.487 0.931 16.204 1.00 0.00 C ATOM 208 C ALA A 16 24.586 2.127 15.918 1.00 0.00 C ATOM 209 O ALA A 16 23.367 2.043 16.061 1.00 0.00 O ATOM 210 CB ALA A 16 24.893 0.109 17.339 1.00 0.00 C ATOM 0 H ALA A 16 26.950 1.617 17.544 1.00 0.00 H new ATOM 0 HA ALA A 16 25.552 0.325 15.300 1.00 0.00 H new ATOM 0 HB1 ALA A 16 23.886 -0.210 17.069 1.00 0.00 H new ATOM 0 HB2 ALA A 16 25.516 -0.767 17.518 1.00 0.00 H new ATOM 0 HB3 ALA A 16 24.851 0.715 18.244 1.00 0.00 H new ATOM 216 N SER A 17 25.189 3.239 15.518 1.00 0.00 N ATOM 217 CA SER A 17 24.428 4.450 15.217 1.00 0.00 C ATOM 218 C SER A 17 25.017 5.177 14.014 1.00 0.00 C ATOM 219 O SER A 17 24.330 5.409 13.019 1.00 0.00 O ATOM 220 CB SER A 17 24.421 5.372 16.433 1.00 0.00 C ATOM 221 OG SER A 17 25.593 6.174 16.454 1.00 0.00 O ATOM 0 H SER A 17 26.197 3.330 15.394 1.00 0.00 H new ATOM 0 HA SER A 17 23.405 4.164 14.975 1.00 0.00 H new ATOM 0 HB2 SER A 17 23.537 6.009 16.409 1.00 0.00 H new ATOM 0 HB3 SER A 17 24.362 4.780 17.346 1.00 0.00 H new ATOM 0 HG SER A 17 25.574 6.761 17.239 1.00 0.00 H new ATOM 227 N ALA A 18 26.290 5.544 14.114 1.00 0.00 N ATOM 228 CA ALA A 18 26.973 6.254 13.039 1.00 0.00 C ATOM 229 C ALA A 18 27.567 5.276 12.038 1.00 0.00 C ATOM 230 O ALA A 18 28.763 5.312 11.754 1.00 0.00 O ATOM 231 CB ALA A 18 28.079 7.124 13.618 1.00 0.00 C ATOM 0 H ALA A 18 26.871 5.361 14.932 1.00 0.00 H new ATOM 0 HA ALA A 18 26.245 6.880 12.524 1.00 0.00 H new ATOM 0 HB1 ALA A 18 28.586 7.652 12.811 1.00 0.00 H new ATOM 0 HB2 ALA A 18 27.648 7.847 14.311 1.00 0.00 H new ATOM 0 HB3 ALA A 18 28.796 6.497 14.148 1.00 0.00 H new ATOM 237 N THR A 19 26.724 4.404 11.503 1.00 0.00 N ATOM 238 CA THR A 19 27.168 3.411 10.524 1.00 0.00 C ATOM 239 C THR A 19 26.863 3.872 9.098 1.00 0.00 C ATOM 240 O THR A 19 26.876 3.071 8.165 1.00 0.00 O ATOM 241 CB THR A 19 26.509 2.053 10.804 1.00 0.00 C ATOM 242 OG1 THR A 19 27.243 1.025 10.156 1.00 0.00 O ATOM 243 CG2 THR A 19 25.046 2.014 10.341 1.00 0.00 C ATOM 0 H THR A 19 25.730 4.361 11.727 1.00 0.00 H new ATOM 0 HA THR A 19 28.248 3.300 10.618 1.00 0.00 H new ATOM 0 HB THR A 19 26.517 1.898 11.883 1.00 0.00 H new ATOM 0 HG1 THR A 19 27.434 1.292 9.232 1.00 0.00 H new ATOM 0 HG21 THR A 19 24.621 1.034 10.560 1.00 0.00 H new ATOM 0 HG22 THR A 19 24.478 2.781 10.866 1.00 0.00 H new ATOM 0 HG23 THR A 19 24.999 2.199 9.268 1.00 0.00 H new ATOM 251 N GLU A 20 26.587 5.165 8.935 1.00 0.00 N ATOM 252 CA GLU A 20 26.278 5.723 7.626 1.00 0.00 C ATOM 253 C GLU A 20 27.527 6.300 6.967 1.00 0.00 C ATOM 254 O GLU A 20 27.545 6.550 5.762 1.00 0.00 O ATOM 255 CB GLU A 20 25.219 6.811 7.771 1.00 0.00 C ATOM 256 CG GLU A 20 24.020 6.550 6.866 1.00 0.00 C ATOM 257 CD GLU A 20 23.466 5.152 7.108 1.00 0.00 C ATOM 258 OE1 GLU A 20 23.762 4.570 8.172 1.00 0.00 O ATOM 259 OE2 GLU A 20 22.735 4.643 6.232 1.00 0.00 O ATOM 0 H GLU A 20 26.572 5.844 9.696 1.00 0.00 H new ATOM 0 HA GLU A 20 25.898 4.923 6.991 1.00 0.00 H new ATOM 0 HB2 GLU A 20 24.888 6.862 8.808 1.00 0.00 H new ATOM 0 HB3 GLU A 20 25.656 7.780 7.527 1.00 0.00 H new ATOM 0 HG2 GLU A 20 23.245 7.293 7.055 1.00 0.00 H new ATOM 0 HG3 GLU A 20 24.315 6.656 5.822 1.00 0.00 H new ATOM 266 N TYR A 21 28.560 6.517 7.763 1.00 0.00 N ATOM 267 CA TYR A 21 29.813 7.076 7.263 1.00 0.00 C ATOM 268 C TYR A 21 30.929 6.033 7.272 1.00 0.00 C ATOM 269 O TYR A 21 31.930 6.185 6.571 1.00 0.00 O ATOM 270 CB TYR A 21 30.214 8.277 8.117 1.00 0.00 C ATOM 271 CG TYR A 21 29.334 9.483 7.879 1.00 0.00 C ATOM 272 CD1 TYR A 21 29.616 10.358 6.840 1.00 0.00 C ATOM 273 CD2 TYR A 21 28.238 9.718 8.697 1.00 0.00 C ATOM 274 CE1 TYR A 21 28.807 11.461 6.624 1.00 0.00 C ATOM 275 CE2 TYR A 21 27.431 10.822 8.476 1.00 0.00 C ATOM 276 CZ TYR A 21 27.719 11.688 7.442 1.00 0.00 C ATOM 277 OH TYR A 21 26.916 12.785 7.223 1.00 0.00 O ATOM 0 H TYR A 21 28.559 6.315 8.763 1.00 0.00 H new ATOM 0 HA TYR A 21 29.659 7.393 6.232 1.00 0.00 H new ATOM 0 HB2 TYR A 21 30.167 8.000 9.170 1.00 0.00 H new ATOM 0 HB3 TYR A 21 31.250 8.540 7.903 1.00 0.00 H new ATOM 0 HD1 TYR A 21 30.467 10.179 6.199 1.00 0.00 H new ATOM 0 HD2 TYR A 21 28.014 9.039 9.507 1.00 0.00 H new ATOM 0 HE1 TYR A 21 29.027 12.143 5.816 1.00 0.00 H new ATOM 0 HE2 TYR A 21 26.578 11.004 9.112 1.00 0.00 H new ATOM 0 HH TYR A 21 26.194 12.799 7.885 1.00 0.00 H new ATOM 287 N ILE A 22 30.755 4.971 8.056 1.00 0.00 N ATOM 288 CA ILE A 22 31.752 3.909 8.136 1.00 0.00 C ATOM 289 C ILE A 22 31.437 2.829 7.114 1.00 0.00 C ATOM 290 O ILE A 22 30.906 1.770 7.452 1.00 0.00 O ATOM 291 CB ILE A 22 31.780 3.291 9.539 1.00 0.00 C ATOM 292 CG1 ILE A 22 31.653 4.383 10.650 1.00 0.00 C ATOM 293 CG2 ILE A 22 33.051 2.436 9.719 1.00 0.00 C ATOM 294 CD1 ILE A 22 32.376 3.998 11.945 1.00 0.00 C ATOM 0 H ILE A 22 29.934 4.824 8.643 1.00 0.00 H new ATOM 0 HA ILE A 22 32.730 4.341 7.925 1.00 0.00 H new ATOM 0 HB ILE A 22 30.914 2.637 9.644 1.00 0.00 H new ATOM 0 HG12 ILE A 22 32.060 5.323 10.278 1.00 0.00 H new ATOM 0 HG13 ILE A 22 30.598 4.555 10.865 1.00 0.00 H new ATOM 0 HG21 ILE A 22 33.059 2.003 10.719 1.00 0.00 H new ATOM 0 HG22 ILE A 22 33.060 1.637 8.977 1.00 0.00 H new ATOM 0 HG23 ILE A 22 33.933 3.063 9.588 1.00 0.00 H new ATOM 0 HD11 ILE A 22 32.254 4.793 12.680 1.00 0.00 H new ATOM 0 HD12 ILE A 22 31.953 3.073 12.337 1.00 0.00 H new ATOM 0 HD13 ILE A 22 33.437 3.853 11.740 1.00 0.00 H new ATOM 306 N GLY A 23 31.768 3.107 5.867 1.00 0.00 N ATOM 307 CA GLY A 23 31.529 2.171 4.773 1.00 0.00 C ATOM 308 C GLY A 23 32.171 2.677 3.488 1.00 0.00 C ATOM 309 O GLY A 23 32.977 1.985 2.869 1.00 0.00 O ATOM 0 H GLY A 23 32.208 3.981 5.580 1.00 0.00 H new ATOM 0 HA2 GLY A 23 31.935 1.192 5.029 1.00 0.00 H new ATOM 0 HA3 GLY A 23 30.457 2.042 4.625 1.00 0.00 H new ATOM 313 N TYR A 24 31.806 3.892 3.094 1.00 0.00 N ATOM 314 CA TYR A 24 32.343 4.504 1.884 1.00 0.00 C ATOM 315 C TYR A 24 33.862 4.616 1.966 1.00 0.00 C ATOM 316 O TYR A 24 34.543 4.694 0.944 1.00 0.00 O ATOM 317 CB TYR A 24 31.732 5.888 1.697 1.00 0.00 C ATOM 318 CG TYR A 24 30.218 5.856 1.656 1.00 0.00 C ATOM 319 CD1 TYR A 24 29.571 5.364 0.530 1.00 0.00 C ATOM 320 CD2 TYR A 24 29.467 6.314 2.734 1.00 0.00 C ATOM 321 CE1 TYR A 24 28.187 5.330 0.483 1.00 0.00 C ATOM 322 CE2 TYR A 24 28.083 6.277 2.680 1.00 0.00 C ATOM 323 CZ TYR A 24 27.451 5.786 1.557 1.00 0.00 C ATOM 324 OH TYR A 24 26.077 5.752 1.507 1.00 0.00 O ATOM 0 H TYR A 24 31.137 4.475 3.598 1.00 0.00 H new ATOM 0 HA TYR A 24 32.089 3.874 1.031 1.00 0.00 H new ATOM 0 HB2 TYR A 24 32.056 6.537 2.511 1.00 0.00 H new ATOM 0 HB3 TYR A 24 32.108 6.325 0.772 1.00 0.00 H new ATOM 0 HD1 TYR A 24 30.148 5.007 -0.310 1.00 0.00 H new ATOM 0 HD2 TYR A 24 29.963 6.698 3.613 1.00 0.00 H new ATOM 0 HE1 TYR A 24 27.685 4.947 -0.393 1.00 0.00 H new ATOM 0 HE2 TYR A 24 27.500 6.632 3.517 1.00 0.00 H new ATOM 0 HH TYR A 24 25.710 6.108 2.343 1.00 0.00 H new ATOM 334 N ALA A 25 34.389 4.631 3.187 1.00 0.00 N ATOM 335 CA ALA A 25 35.830 4.742 3.404 1.00 0.00 C ATOM 336 C ALA A 25 36.538 3.415 3.134 1.00 0.00 C ATOM 337 O ALA A 25 37.767 3.366 3.084 1.00 0.00 O ATOM 338 CB ALA A 25 36.102 5.185 4.838 1.00 0.00 C ATOM 0 H ALA A 25 33.839 4.568 4.044 1.00 0.00 H new ATOM 0 HA ALA A 25 36.220 5.483 2.707 1.00 0.00 H new ATOM 0 HB1 ALA A 25 37.177 5.267 4.996 1.00 0.00 H new ATOM 0 HB2 ALA A 25 35.635 6.154 5.014 1.00 0.00 H new ATOM 0 HB3 ALA A 25 35.688 4.451 5.530 1.00 0.00 H new ATOM 344 N TRP A 26 35.772 2.341 2.965 1.00 0.00 N ATOM 345 CA TRP A 26 36.353 1.027 2.708 1.00 0.00 C ATOM 346 C TRP A 26 36.760 0.897 1.246 1.00 0.00 C ATOM 347 O TRP A 26 37.873 0.473 0.938 1.00 0.00 O ATOM 348 CB TRP A 26 35.357 -0.071 3.072 1.00 0.00 C ATOM 349 CG TRP A 26 35.781 -0.847 4.281 1.00 0.00 C ATOM 350 CD1 TRP A 26 35.333 -0.678 5.561 1.00 0.00 C ATOM 351 CD2 TRP A 26 36.745 -1.919 4.325 1.00 0.00 C ATOM 352 NE1 TRP A 26 35.964 -1.583 6.370 1.00 0.00 N ATOM 353 CE2 TRP A 26 36.829 -2.351 5.654 1.00 0.00 C ATOM 354 CE3 TRP A 26 37.543 -2.552 3.370 1.00 0.00 C ATOM 355 CZ2 TRP A 26 37.671 -3.380 6.043 1.00 0.00 C ATOM 356 CZ3 TRP A 26 38.391 -3.582 3.752 1.00 0.00 C ATOM 357 CH2 TRP A 26 38.454 -3.992 5.076 1.00 0.00 C ATOM 0 H TRP A 26 34.753 2.354 3.001 1.00 0.00 H new ATOM 0 HA TRP A 26 37.243 0.918 3.328 1.00 0.00 H new ATOM 0 HB2 TRP A 26 34.379 0.375 3.254 1.00 0.00 H new ATOM 0 HB3 TRP A 26 35.245 -0.751 2.228 1.00 0.00 H new ATOM 0 HD1 TRP A 26 34.602 0.050 5.881 1.00 0.00 H new ATOM 0 HE1 TRP A 26 35.807 -1.670 7.374 1.00 0.00 H new ATOM 0 HE3 TRP A 26 37.500 -2.241 2.337 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 37.716 -3.698 7.074 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 39.008 -4.069 3.011 1.00 0.00 H new ATOM 0 HH2 TRP A 26 39.119 -4.795 5.356 1.00 0.00 H new ATOM 368 N ALA A 27 35.851 1.262 0.349 1.00 0.00 N ATOM 369 CA ALA A 27 36.119 1.184 -1.083 1.00 0.00 C ATOM 370 C ALA A 27 37.422 1.898 -1.421 1.00 0.00 C ATOM 371 O ALA A 27 38.295 1.336 -2.082 1.00 0.00 O ATOM 372 CB ALA A 27 34.965 1.808 -1.862 1.00 0.00 C ATOM 0 H ALA A 27 34.924 1.614 0.587 1.00 0.00 H new ATOM 0 HA ALA A 27 36.215 0.135 -1.364 1.00 0.00 H new ATOM 0 HB1 ALA A 27 35.172 1.746 -2.930 1.00 0.00 H new ATOM 0 HB2 ALA A 27 34.043 1.271 -1.639 1.00 0.00 H new ATOM 0 HB3 ALA A 27 34.855 2.853 -1.574 1.00 0.00 H new ATOM 378 N MET A 28 37.544 3.141 -0.968 1.00 0.00 N ATOM 379 CA MET A 28 38.739 3.939 -1.226 1.00 0.00 C ATOM 380 C MET A 28 39.988 3.205 -0.747 1.00 0.00 C ATOM 381 O MET A 28 40.995 3.152 -1.451 1.00 0.00 O ATOM 382 CB MET A 28 38.634 5.297 -0.515 1.00 0.00 C ATOM 383 CG MET A 28 38.402 6.467 -1.490 1.00 0.00 C ATOM 384 SD MET A 28 37.193 6.087 -2.773 1.00 0.00 S ATOM 385 CE MET A 28 37.924 6.922 -4.190 1.00 0.00 C ATOM 0 H MET A 28 36.829 3.619 -0.419 1.00 0.00 H new ATOM 0 HA MET A 28 38.816 4.101 -2.301 1.00 0.00 H new ATOM 0 HB2 MET A 28 37.816 5.263 0.205 1.00 0.00 H new ATOM 0 HB3 MET A 28 39.548 5.477 0.050 1.00 0.00 H new ATOM 0 HG2 MET A 28 38.066 7.339 -0.929 1.00 0.00 H new ATOM 0 HG3 MET A 28 39.349 6.735 -1.959 1.00 0.00 H new ATOM 0 HE1 MET A 28 37.289 6.778 -5.064 1.00 0.00 H new ATOM 0 HE2 MET A 28 38.014 7.987 -3.978 1.00 0.00 H new ATOM 0 HE3 MET A 28 38.912 6.507 -4.387 1.00 0.00 H new ATOM 395 N VAL A 29 39.919 2.645 0.457 1.00 0.00 N ATOM 396 CA VAL A 29 41.044 1.920 1.034 1.00 0.00 C ATOM 397 C VAL A 29 41.524 0.834 0.077 1.00 0.00 C ATOM 398 O VAL A 29 42.723 0.573 -0.029 1.00 0.00 O ATOM 399 CB VAL A 29 40.623 1.311 2.372 1.00 0.00 C ATOM 400 CG1 VAL A 29 41.719 0.412 2.929 1.00 0.00 C ATOM 401 CG2 VAL A 29 40.283 2.410 3.375 1.00 0.00 C ATOM 0 H VAL A 29 39.092 2.680 1.053 1.00 0.00 H new ATOM 0 HA VAL A 29 41.870 2.611 1.201 1.00 0.00 H new ATOM 0 HB VAL A 29 39.734 0.703 2.202 1.00 0.00 H new ATOM 0 HG11 VAL A 29 41.395 -0.009 3.881 1.00 0.00 H new ATOM 0 HG12 VAL A 29 41.920 -0.395 2.225 1.00 0.00 H new ATOM 0 HG13 VAL A 29 42.627 0.996 3.080 1.00 0.00 H new ATOM 0 HG21 VAL A 29 39.985 1.959 4.322 1.00 0.00 H new ATOM 0 HG22 VAL A 29 41.157 3.042 3.533 1.00 0.00 H new ATOM 0 HG23 VAL A 29 39.463 3.015 2.988 1.00 0.00 H new ATOM 411 N VAL A 30 40.586 0.203 -0.621 1.00 0.00 N ATOM 412 CA VAL A 30 40.912 -0.849 -1.565 1.00 0.00 C ATOM 413 C VAL A 30 41.765 -0.299 -2.703 1.00 0.00 C ATOM 414 O VAL A 30 42.512 -1.039 -3.343 1.00 0.00 O ATOM 415 CB VAL A 30 39.620 -1.449 -2.108 1.00 0.00 C ATOM 416 CG1 VAL A 30 39.923 -2.501 -3.159 1.00 0.00 C ATOM 417 CG2 VAL A 30 38.791 -2.046 -0.974 1.00 0.00 C ATOM 0 H VAL A 30 39.589 0.407 -0.547 1.00 0.00 H new ATOM 0 HA VAL A 30 41.487 -1.625 -1.059 1.00 0.00 H new ATOM 0 HB VAL A 30 39.040 -0.654 -2.576 1.00 0.00 H new ATOM 0 HG11 VAL A 30 38.989 -2.919 -3.536 1.00 0.00 H new ATOM 0 HG12 VAL A 30 40.475 -2.045 -3.981 1.00 0.00 H new ATOM 0 HG13 VAL A 30 40.523 -3.296 -2.716 1.00 0.00 H new ATOM 0 HG21 VAL A 30 37.872 -2.470 -1.379 1.00 0.00 H new ATOM 0 HG22 VAL A 30 39.364 -2.829 -0.478 1.00 0.00 H new ATOM 0 HG23 VAL A 30 38.544 -1.266 -0.254 1.00 0.00 H new ATOM 427 N VAL A 31 41.651 1.002 -2.950 1.00 0.00 N ATOM 428 CA VAL A 31 42.409 1.652 -4.005 1.00 0.00 C ATOM 429 C VAL A 31 43.783 2.067 -3.489 1.00 0.00 C ATOM 430 O VAL A 31 44.742 2.169 -4.252 1.00 0.00 O ATOM 431 CB VAL A 31 41.630 2.865 -4.505 1.00 0.00 C ATOM 432 CG1 VAL A 31 42.466 3.688 -5.473 1.00 0.00 C ATOM 433 CG2 VAL A 31 40.328 2.422 -5.169 1.00 0.00 C ATOM 0 H VAL A 31 41.036 1.627 -2.429 1.00 0.00 H new ATOM 0 HA VAL A 31 42.557 0.957 -4.832 1.00 0.00 H new ATOM 0 HB VAL A 31 41.390 3.493 -3.647 1.00 0.00 H new ATOM 0 HG11 VAL A 31 41.888 4.546 -5.814 1.00 0.00 H new ATOM 0 HG12 VAL A 31 43.368 4.035 -4.970 1.00 0.00 H new ATOM 0 HG13 VAL A 31 42.742 3.073 -6.329 1.00 0.00 H new ATOM 0 HG21 VAL A 31 39.783 3.298 -5.521 1.00 0.00 H new ATOM 0 HG22 VAL A 31 40.554 1.771 -6.014 1.00 0.00 H new ATOM 0 HG23 VAL A 31 39.717 1.880 -4.447 1.00 0.00 H new ATOM 443 N ILE A 32 43.862 2.304 -2.189 1.00 0.00 N ATOM 444 CA ILE A 32 45.113 2.708 -1.553 1.00 0.00 C ATOM 445 C ILE A 32 45.906 1.485 -1.096 1.00 0.00 C ATOM 446 O ILE A 32 47.116 1.563 -0.885 1.00 0.00 O ATOM 447 CB ILE A 32 44.819 3.610 -0.358 1.00 0.00 C ATOM 448 CG1 ILE A 32 43.881 4.745 -0.764 1.00 0.00 C ATOM 449 CG2 ILE A 32 46.112 4.174 0.224 1.00 0.00 C ATOM 450 CD1 ILE A 32 43.623 5.695 0.402 1.00 0.00 C ATOM 0 H ILE A 32 43.072 2.224 -1.548 1.00 0.00 H new ATOM 0 HA ILE A 32 45.710 3.256 -2.282 1.00 0.00 H new ATOM 0 HB ILE A 32 44.329 3.010 0.409 1.00 0.00 H new ATOM 0 HG12 ILE A 32 44.315 5.298 -1.597 1.00 0.00 H new ATOM 0 HG13 ILE A 32 42.936 4.331 -1.114 1.00 0.00 H new ATOM 0 HG21 ILE A 32 45.879 4.814 1.075 1.00 0.00 H new ATOM 0 HG22 ILE A 32 46.752 3.354 0.551 1.00 0.00 H new ATOM 0 HG23 ILE A 32 46.630 4.757 -0.538 1.00 0.00 H new ATOM 0 HD11 ILE A 32 42.952 6.492 0.081 1.00 0.00 H new ATOM 0 HD12 ILE A 32 43.166 5.145 1.225 1.00 0.00 H new ATOM 0 HD13 ILE A 32 44.567 6.128 0.735 1.00 0.00 H new ATOM 462 N VAL A 33 45.218 0.355 -0.946 1.00 0.00 N ATOM 463 CA VAL A 33 45.851 -0.879 -0.516 1.00 0.00 C ATOM 464 C VAL A 33 47.015 -1.227 -1.448 1.00 0.00 C ATOM 465 O VAL A 33 48.118 -1.519 -0.990 1.00 0.00 O ATOM 466 CB VAL A 33 44.779 -1.986 -0.478 1.00 0.00 C ATOM 467 CG1 VAL A 33 45.333 -3.355 -0.860 1.00 0.00 C ATOM 468 CG2 VAL A 33 44.139 -2.049 0.907 1.00 0.00 C ATOM 0 H VAL A 33 44.216 0.274 -1.118 1.00 0.00 H new ATOM 0 HA VAL A 33 46.272 -0.770 0.483 1.00 0.00 H new ATOM 0 HB VAL A 33 44.026 -1.726 -1.222 1.00 0.00 H new ATOM 0 HG11 VAL A 33 44.535 -4.096 -0.816 1.00 0.00 H new ATOM 0 HG12 VAL A 33 45.736 -3.315 -1.872 1.00 0.00 H new ATOM 0 HG13 VAL A 33 46.125 -3.634 -0.165 1.00 0.00 H new ATOM 0 HG21 VAL A 33 43.383 -2.834 0.923 1.00 0.00 H new ATOM 0 HG22 VAL A 33 44.904 -2.267 1.652 1.00 0.00 H new ATOM 0 HG23 VAL A 33 43.672 -1.091 1.136 1.00 0.00 H new ATOM 478 N GLY A 34 46.761 -1.199 -2.752 1.00 0.00 N ATOM 479 CA GLY A 34 47.792 -1.519 -3.737 1.00 0.00 C ATOM 480 C GLY A 34 48.887 -0.464 -3.744 1.00 0.00 C ATOM 481 O GLY A 34 50.050 -0.764 -3.472 1.00 0.00 O ATOM 0 H GLY A 34 45.854 -0.959 -3.152 1.00 0.00 H new ATOM 0 HA2 GLY A 34 48.224 -2.494 -3.513 1.00 0.00 H new ATOM 0 HA3 GLY A 34 47.344 -1.589 -4.728 1.00 0.00 H new ATOM 485 N ALA A 35 48.516 0.778 -4.051 1.00 0.00 N ATOM 486 CA ALA A 35 49.478 1.882 -4.088 1.00 0.00 C ATOM 487 C ALA A 35 50.357 1.856 -2.841 1.00 0.00 C ATOM 488 O ALA A 35 51.505 2.294 -2.866 1.00 0.00 O ATOM 489 CB ALA A 35 48.743 3.216 -4.182 1.00 0.00 C ATOM 0 H ALA A 35 47.558 1.046 -4.278 1.00 0.00 H new ATOM 0 HA ALA A 35 50.111 1.765 -4.967 1.00 0.00 H new ATOM 0 HB1 ALA A 35 49.468 4.030 -4.209 1.00 0.00 H new ATOM 0 HB2 ALA A 35 48.141 3.236 -5.090 1.00 0.00 H new ATOM 0 HB3 ALA A 35 48.095 3.336 -3.314 1.00 0.00 H new ATOM 495 N THR A 36 49.803 1.326 -1.756 1.00 0.00 N ATOM 496 CA THR A 36 50.517 1.221 -0.491 1.00 0.00 C ATOM 497 C THR A 36 51.603 0.148 -0.589 1.00 0.00 C ATOM 498 O THR A 36 52.739 0.362 -0.168 1.00 0.00 O ATOM 499 CB THR A 36 49.518 0.886 0.621 1.00 0.00 C ATOM 500 OG1 THR A 36 48.709 2.019 0.895 1.00 0.00 O ATOM 501 CG2 THR A 36 50.222 0.435 1.895 1.00 0.00 C ATOM 0 H THR A 36 48.852 0.959 -1.729 1.00 0.00 H new ATOM 0 HA THR A 36 51.001 2.170 -0.260 1.00 0.00 H new ATOM 0 HB THR A 36 48.896 0.061 0.274 1.00 0.00 H new ATOM 0 HG1 THR A 36 48.315 2.349 0.061 1.00 0.00 H new ATOM 0 HG21 THR A 36 49.480 0.207 2.660 1.00 0.00 H new ATOM 0 HG22 THR A 36 50.815 -0.456 1.687 1.00 0.00 H new ATOM 0 HG23 THR A 36 50.876 1.231 2.251 1.00 0.00 H new ATOM 509 N ILE A 37 51.245 -1.005 -1.146 1.00 0.00 N ATOM 510 CA ILE A 37 52.187 -2.110 -1.298 1.00 0.00 C ATOM 511 C ILE A 37 53.416 -1.653 -2.078 1.00 0.00 C ATOM 512 O ILE A 37 54.550 -1.932 -1.687 1.00 0.00 O ATOM 513 CB ILE A 37 51.506 -3.276 -2.016 1.00 0.00 C ATOM 514 CG1 ILE A 37 50.375 -3.836 -1.166 1.00 0.00 C ATOM 515 CG2 ILE A 37 52.505 -4.380 -2.349 1.00 0.00 C ATOM 516 CD1 ILE A 37 49.691 -5.010 -1.860 1.00 0.00 C ATOM 0 H ILE A 37 50.308 -1.199 -1.500 1.00 0.00 H new ATOM 0 HA ILE A 37 52.508 -2.441 -0.310 1.00 0.00 H new ATOM 0 HB ILE A 37 51.094 -2.896 -2.951 1.00 0.00 H new ATOM 0 HG12 ILE A 37 50.767 -4.159 -0.202 1.00 0.00 H new ATOM 0 HG13 ILE A 37 49.644 -3.052 -0.967 1.00 0.00 H new ATOM 0 HG21 ILE A 37 51.991 -5.195 -2.859 1.00 0.00 H new ATOM 0 HG22 ILE A 37 53.285 -3.981 -2.998 1.00 0.00 H new ATOM 0 HG23 ILE A 37 52.954 -4.754 -1.429 1.00 0.00 H new ATOM 0 HD11 ILE A 37 48.888 -5.388 -1.228 1.00 0.00 H new ATOM 0 HD12 ILE A 37 49.278 -4.679 -2.813 1.00 0.00 H new ATOM 0 HD13 ILE A 37 50.418 -5.803 -2.036 1.00 0.00 H new ATOM 528 N GLY A 38 53.185 -0.952 -3.182 1.00 0.00 N ATOM 529 CA GLY A 38 54.272 -0.458 -4.021 1.00 0.00 C ATOM 530 C GLY A 38 55.312 0.274 -3.193 1.00 0.00 C ATOM 531 O GLY A 38 56.419 -0.221 -2.984 1.00 0.00 O ATOM 0 H GLY A 38 52.252 -0.712 -3.518 1.00 0.00 H new ATOM 0 HA2 GLY A 38 54.740 -1.292 -4.544 1.00 0.00 H new ATOM 0 HA3 GLY A 38 53.872 0.211 -4.783 1.00 0.00 H new ATOM 535 N ILE A 39 54.947 1.459 -2.730 1.00 0.00 N ATOM 536 CA ILE A 39 55.839 2.283 -1.927 1.00 0.00 C ATOM 537 C ILE A 39 56.479 1.463 -0.808 1.00 0.00 C ATOM 538 O ILE A 39 57.668 1.609 -0.527 1.00 0.00 O ATOM 539 CB ILE A 39 55.057 3.459 -1.347 1.00 0.00 C ATOM 540 CG1 ILE A 39 54.443 4.308 -2.462 1.00 0.00 C ATOM 541 CG2 ILE A 39 55.958 4.316 -0.481 1.00 0.00 C ATOM 542 CD1 ILE A 39 52.963 4.575 -2.207 1.00 0.00 C ATOM 0 H ILE A 39 54.031 1.875 -2.898 1.00 0.00 H new ATOM 0 HA ILE A 39 56.640 2.660 -2.563 1.00 0.00 H new ATOM 0 HB ILE A 39 54.250 3.059 -0.733 1.00 0.00 H new ATOM 0 HG12 ILE A 39 54.978 5.255 -2.537 1.00 0.00 H new ATOM 0 HG13 ILE A 39 54.563 3.798 -3.418 1.00 0.00 H new ATOM 0 HG21 ILE A 39 55.386 5.150 -0.075 1.00 0.00 H new ATOM 0 HG22 ILE A 39 56.355 3.715 0.337 1.00 0.00 H new ATOM 0 HG23 ILE A 39 56.782 4.700 -1.082 1.00 0.00 H new ATOM 0 HD11 ILE A 39 52.558 5.181 -3.018 1.00 0.00 H new ATOM 0 HD12 ILE A 39 52.426 3.628 -2.158 1.00 0.00 H new ATOM 0 HD13 ILE A 39 52.847 5.108 -1.263 1.00 0.00 H new ATOM 554 N LYS A 40 55.690 0.600 -0.174 1.00 0.00 N ATOM 555 CA LYS A 40 56.184 -0.239 0.906 1.00 0.00 C ATOM 556 C LYS A 40 57.369 -1.073 0.433 1.00 0.00 C ATOM 557 O LYS A 40 58.412 -1.119 1.084 1.00 0.00 O ATOM 558 CB LYS A 40 55.067 -1.156 1.383 1.00 0.00 C ATOM 559 CG LYS A 40 55.257 -1.542 2.839 1.00 0.00 C ATOM 560 CD LYS A 40 54.295 -0.765 3.731 1.00 0.00 C ATOM 561 CE LYS A 40 54.861 0.602 4.128 1.00 0.00 C ATOM 562 NZ LYS A 40 56.309 0.513 4.476 1.00 0.00 N ATOM 0 H LYS A 40 54.703 0.466 -0.393 1.00 0.00 H new ATOM 0 HA LYS A 40 56.513 0.397 1.728 1.00 0.00 H new ATOM 0 HB2 LYS A 40 54.106 -0.657 1.259 1.00 0.00 H new ATOM 0 HB3 LYS A 40 55.042 -2.054 0.766 1.00 0.00 H new ATOM 0 HG2 LYS A 40 55.091 -2.612 2.962 1.00 0.00 H new ATOM 0 HG3 LYS A 40 56.285 -1.342 3.143 1.00 0.00 H new ATOM 0 HD2 LYS A 40 53.347 -0.628 3.210 1.00 0.00 H new ATOM 0 HD3 LYS A 40 54.084 -1.345 4.629 1.00 0.00 H new ATOM 0 HE2 LYS A 40 54.726 1.306 3.307 1.00 0.00 H new ATOM 0 HE3 LYS A 40 54.304 0.994 4.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 56.538 1.228 5.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 56.518 -0.434 4.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 56.882 0.683 3.625 1.00 0.00 H new ATOM 576 N LEU A 41 57.193 -1.735 -0.703 1.00 0.00 N ATOM 577 CA LEU A 41 58.233 -2.580 -1.278 1.00 0.00 C ATOM 578 C LEU A 41 59.529 -1.796 -1.458 1.00 0.00 C ATOM 579 O LEU A 41 60.620 -2.368 -1.437 1.00 0.00 O ATOM 580 CB LEU A 41 57.762 -3.112 -2.628 1.00 0.00 C ATOM 581 CG LEU A 41 56.808 -4.299 -2.466 1.00 0.00 C ATOM 582 CD1 LEU A 41 56.398 -4.841 -3.833 1.00 0.00 C ATOM 583 CD2 LEU A 41 57.436 -5.410 -1.621 1.00 0.00 C ATOM 0 H LEU A 41 56.332 -1.703 -1.249 1.00 0.00 H new ATOM 0 HA LEU A 41 58.425 -3.411 -0.599 1.00 0.00 H new ATOM 0 HB2 LEU A 41 57.262 -2.315 -3.179 1.00 0.00 H new ATOM 0 HB3 LEU A 41 58.625 -3.416 -3.221 1.00 0.00 H new ATOM 0 HG LEU A 41 55.919 -3.944 -1.944 1.00 0.00 H new ATOM 0 HD11 LEU A 41 55.720 -5.684 -3.702 1.00 0.00 H new ATOM 0 HD12 LEU A 41 55.896 -4.057 -4.400 1.00 0.00 H new ATOM 0 HD13 LEU A 41 57.285 -5.169 -4.375 1.00 0.00 H new ATOM 0 HD21 LEU A 41 56.732 -6.237 -1.526 1.00 0.00 H new ATOM 0 HD22 LEU A 41 58.348 -5.763 -2.103 1.00 0.00 H new ATOM 0 HD23 LEU A 41 57.676 -5.022 -0.631 1.00 0.00 H new ATOM 595 N PHE A 42 59.402 -0.489 -1.649 1.00 0.00 N ATOM 596 CA PHE A 42 60.559 0.381 -1.851 1.00 0.00 C ATOM 597 C PHE A 42 61.320 0.602 -0.547 1.00 0.00 C ATOM 598 O PHE A 42 62.529 0.379 -0.480 1.00 0.00 O ATOM 599 CB PHE A 42 60.098 1.719 -2.420 1.00 0.00 C ATOM 600 CG PHE A 42 61.141 2.376 -3.290 1.00 0.00 C ATOM 601 CD1 PHE A 42 61.430 1.848 -4.538 1.00 0.00 C ATOM 602 CD2 PHE A 42 61.807 3.505 -2.846 1.00 0.00 C ATOM 603 CE1 PHE A 42 62.384 2.450 -5.341 1.00 0.00 C ATOM 604 CE2 PHE A 42 62.763 4.106 -3.648 1.00 0.00 C ATOM 605 CZ PHE A 42 63.051 3.579 -4.896 1.00 0.00 C ATOM 0 H PHE A 42 58.505 -0.004 -1.669 1.00 0.00 H new ATOM 0 HA PHE A 42 61.235 -0.104 -2.555 1.00 0.00 H new ATOM 0 HB2 PHE A 42 59.189 1.567 -3.002 1.00 0.00 H new ATOM 0 HB3 PHE A 42 59.842 2.389 -1.599 1.00 0.00 H new ATOM 0 HD1 PHE A 42 60.911 0.967 -4.885 1.00 0.00 H new ATOM 0 HD2 PHE A 42 61.581 3.918 -1.874 1.00 0.00 H new ATOM 0 HE1 PHE A 42 62.608 2.039 -6.314 1.00 0.00 H new ATOM 0 HE2 PHE A 42 63.284 4.986 -3.300 1.00 0.00 H new ATOM 0 HZ PHE A 42 63.796 4.048 -5.522 1.00 0.00 H new ATOM 615 N LYS A 43 60.613 1.057 0.482 1.00 0.00 N ATOM 616 CA LYS A 43 61.219 1.330 1.782 1.00 0.00 C ATOM 617 C LYS A 43 61.982 0.127 2.327 1.00 0.00 C ATOM 618 O LYS A 43 62.825 0.273 3.212 1.00 0.00 O ATOM 619 CB LYS A 43 60.128 1.739 2.748 1.00 0.00 C ATOM 620 CG LYS A 43 59.621 3.128 2.382 1.00 0.00 C ATOM 621 CD LYS A 43 60.058 4.189 3.410 1.00 0.00 C ATOM 622 CE LYS A 43 59.651 5.611 3.005 1.00 0.00 C ATOM 623 NZ LYS A 43 59.341 5.712 1.547 1.00 0.00 N ATOM 0 H LYS A 43 59.612 1.246 0.440 1.00 0.00 H new ATOM 0 HA LYS A 43 61.944 2.135 1.662 1.00 0.00 H new ATOM 0 HB2 LYS A 43 59.309 1.020 2.714 1.00 0.00 H new ATOM 0 HB3 LYS A 43 60.511 1.737 3.768 1.00 0.00 H new ATOM 0 HG2 LYS A 43 59.995 3.403 1.396 1.00 0.00 H new ATOM 0 HG3 LYS A 43 58.533 3.112 2.317 1.00 0.00 H new ATOM 0 HD2 LYS A 43 59.619 3.952 4.379 1.00 0.00 H new ATOM 0 HD3 LYS A 43 61.140 4.146 3.532 1.00 0.00 H new ATOM 0 HE2 LYS A 43 58.779 5.917 3.583 1.00 0.00 H new ATOM 0 HE3 LYS A 43 60.456 6.303 3.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 59.187 6.709 1.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 60.138 5.334 0.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 58.483 5.164 1.336 1.00 0.00 H new ATOM 637 N LYS A 44 61.683 -1.061 1.812 1.00 0.00 N ATOM 638 CA LYS A 44 62.344 -2.277 2.268 1.00 0.00 C ATOM 639 C LYS A 44 63.765 -2.343 1.714 1.00 0.00 C ATOM 640 O LYS A 44 64.736 -2.386 2.470 1.00 0.00 O ATOM 641 CB LYS A 44 61.540 -3.500 1.787 1.00 0.00 C ATOM 642 CG LYS A 44 60.996 -4.407 2.907 1.00 0.00 C ATOM 643 CD LYS A 44 59.573 -4.873 2.568 1.00 0.00 C ATOM 644 CE LYS A 44 59.097 -6.024 3.482 1.00 0.00 C ATOM 645 NZ LYS A 44 59.896 -6.100 4.741 1.00 0.00 N ATOM 0 H LYS A 44 60.988 -1.207 1.080 1.00 0.00 H new ATOM 0 HA LYS A 44 62.393 -2.274 3.357 1.00 0.00 H new ATOM 0 HB2 LYS A 44 60.701 -3.150 1.185 1.00 0.00 H new ATOM 0 HB3 LYS A 44 62.175 -4.098 1.133 1.00 0.00 H new ATOM 0 HG2 LYS A 44 61.649 -5.271 3.035 1.00 0.00 H new ATOM 0 HG3 LYS A 44 60.994 -3.867 3.854 1.00 0.00 H new ATOM 0 HD2 LYS A 44 58.886 -4.032 2.660 1.00 0.00 H new ATOM 0 HD3 LYS A 44 59.539 -5.200 1.529 1.00 0.00 H new ATOM 0 HE2 LYS A 44 58.045 -5.881 3.728 1.00 0.00 H new ATOM 0 HE3 LYS A 44 59.174 -6.970 2.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 59.418 -6.728 5.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 60.842 -6.476 4.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 59.985 -5.149 5.154 1.00 0.00 H new ATOM 659 N PHE A 45 63.877 -2.355 0.390 1.00 0.00 N ATOM 660 CA PHE A 45 65.168 -2.420 -0.275 1.00 0.00 C ATOM 661 C PHE A 45 66.014 -1.206 0.077 1.00 0.00 C ATOM 662 O PHE A 45 67.244 -1.263 0.049 1.00 0.00 O ATOM 663 CB PHE A 45 64.953 -2.475 -1.781 1.00 0.00 C ATOM 664 CG PHE A 45 64.802 -3.893 -2.306 1.00 0.00 C ATOM 665 CD1 PHE A 45 65.931 -4.678 -2.530 1.00 0.00 C ATOM 666 CD2 PHE A 45 63.539 -4.419 -2.569 1.00 0.00 C ATOM 667 CE1 PHE A 45 65.794 -5.970 -3.010 1.00 0.00 C ATOM 668 CE2 PHE A 45 63.412 -5.712 -3.049 1.00 0.00 C ATOM 669 CZ PHE A 45 64.537 -6.485 -3.270 1.00 0.00 C ATOM 0 H PHE A 45 63.080 -2.320 -0.246 1.00 0.00 H new ATOM 0 HA PHE A 45 65.693 -3.315 0.058 1.00 0.00 H new ATOM 0 HB2 PHE A 45 64.062 -1.902 -2.037 1.00 0.00 H new ATOM 0 HB3 PHE A 45 65.795 -1.996 -2.281 1.00 0.00 H new ATOM 0 HD1 PHE A 45 66.914 -4.279 -2.329 1.00 0.00 H new ATOM 0 HD2 PHE A 45 62.658 -3.818 -2.398 1.00 0.00 H new ATOM 0 HE1 PHE A 45 66.671 -6.577 -3.182 1.00 0.00 H new ATOM 0 HE2 PHE A 45 62.432 -6.118 -3.251 1.00 0.00 H new ATOM 0 HZ PHE A 45 64.434 -7.492 -3.646 1.00 0.00 H new ATOM 679 N THR A 46 65.349 -0.105 0.399 1.00 0.00 N ATOM 680 CA THR A 46 66.029 1.128 0.744 1.00 0.00 C ATOM 681 C THR A 46 66.266 1.231 2.252 1.00 0.00 C ATOM 682 O THR A 46 66.735 2.259 2.740 1.00 0.00 O ATOM 683 CB THR A 46 65.188 2.301 0.260 1.00 0.00 C ATOM 684 OG1 THR A 46 64.005 2.408 1.039 1.00 0.00 O ATOM 685 CG2 THR A 46 64.832 2.134 -1.217 1.00 0.00 C ATOM 0 H THR A 46 64.331 -0.045 0.427 1.00 0.00 H new ATOM 0 HA THR A 46 67.005 1.142 0.260 1.00 0.00 H new ATOM 0 HB THR A 46 65.771 3.215 0.374 1.00 0.00 H new ATOM 0 HG1 THR A 46 63.471 3.166 0.721 1.00 0.00 H new ATOM 0 HG21 THR A 46 64.231 2.982 -1.545 1.00 0.00 H new ATOM 0 HG22 THR A 46 65.746 2.087 -1.809 1.00 0.00 H new ATOM 0 HG23 THR A 46 64.265 1.213 -1.353 1.00 0.00 H new ATOM 693 N SER A 47 65.943 0.168 2.988 1.00 0.00 N ATOM 694 CA SER A 47 66.130 0.157 4.435 1.00 0.00 C ATOM 695 C SER A 47 67.527 -0.342 4.791 1.00 0.00 C ATOM 696 O SER A 47 68.103 0.069 5.799 1.00 0.00 O ATOM 697 CB SER A 47 65.080 -0.736 5.088 1.00 0.00 C ATOM 698 OG SER A 47 65.307 -0.822 6.488 1.00 0.00 O ATOM 0 H SER A 47 65.552 -0.693 2.606 1.00 0.00 H new ATOM 0 HA SER A 47 66.018 1.176 4.807 1.00 0.00 H new ATOM 0 HB2 SER A 47 64.084 -0.336 4.898 1.00 0.00 H new ATOM 0 HB3 SER A 47 65.113 -1.732 4.646 1.00 0.00 H new ATOM 0 HG SER A 47 64.626 -1.397 6.895 1.00 0.00 H new ATOM 704 N LYS A 48 68.066 -1.233 3.962 1.00 0.00 N ATOM 705 CA LYS A 48 69.394 -1.800 4.184 1.00 0.00 C ATOM 706 C LYS A 48 70.388 -0.723 4.615 1.00 0.00 C ATOM 707 O LYS A 48 70.970 -0.804 5.695 1.00 0.00 O ATOM 708 CB LYS A 48 69.890 -2.479 2.904 1.00 0.00 C ATOM 709 CG LYS A 48 69.360 -3.908 2.759 1.00 0.00 C ATOM 710 CD LYS A 48 69.905 -4.558 1.497 1.00 0.00 C ATOM 711 CE LYS A 48 69.583 -3.727 0.258 1.00 0.00 C ATOM 712 NZ LYS A 48 69.751 -4.528 -0.988 1.00 0.00 N ATOM 0 H LYS A 48 67.599 -1.580 3.124 1.00 0.00 H new ATOM 0 HA LYS A 48 69.320 -2.537 4.984 1.00 0.00 H new ATOM 0 HB2 LYS A 48 69.581 -1.890 2.040 1.00 0.00 H new ATOM 0 HB3 LYS A 48 70.980 -2.497 2.904 1.00 0.00 H new ATOM 0 HG2 LYS A 48 69.646 -4.497 3.630 1.00 0.00 H new ATOM 0 HG3 LYS A 48 68.271 -3.896 2.726 1.00 0.00 H new ATOM 0 HD2 LYS A 48 70.985 -4.679 1.585 1.00 0.00 H new ATOM 0 HD3 LYS A 48 69.481 -5.556 1.388 1.00 0.00 H new ATOM 0 HE2 LYS A 48 68.559 -3.358 0.321 1.00 0.00 H new ATOM 0 HE3 LYS A 48 70.235 -2.854 0.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 69.525 -3.937 -1.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 70.734 -4.859 -1.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 69.111 -5.347 -0.963 1.00 0.00 H new ATOM 726 N ALA A 49 70.578 0.282 3.763 1.00 0.00 N ATOM 727 CA ALA A 49 71.503 1.374 4.052 1.00 0.00 C ATOM 728 C ALA A 49 72.885 0.828 4.407 1.00 0.00 C ATOM 729 O ALA A 49 73.741 0.680 3.535 1.00 0.00 O ATOM 730 CB ALA A 49 70.961 2.233 5.192 1.00 0.00 C ATOM 0 H ALA A 49 70.102 0.362 2.865 1.00 0.00 H new ATOM 0 HA ALA A 49 71.599 1.994 3.160 1.00 0.00 H new ATOM 0 HB1 ALA A 49 71.659 3.044 5.399 1.00 0.00 H new ATOM 0 HB2 ALA A 49 69.995 2.649 4.906 1.00 0.00 H new ATOM 0 HB3 ALA A 49 70.842 1.619 6.085 1.00 0.00 H new ATOM 736 N SER A 50 73.102 0.530 5.686 1.00 0.00 N ATOM 737 CA SER A 50 74.384 0.002 6.141 1.00 0.00 C ATOM 738 C SER A 50 74.740 -1.265 5.373 1.00 0.00 C ATOM 739 O SER A 50 75.576 -1.187 4.448 1.00 0.00 O ATOM 740 CB SER A 50 74.323 -0.296 7.634 1.00 0.00 C ATOM 741 OG SER A 50 75.624 -0.570 8.137 1.00 0.00 O ATOM 742 OXT SER A 50 74.182 -2.334 5.698 1.00 0.00 O ATOM 0 H SER A 50 72.407 0.645 6.424 1.00 0.00 H new ATOM 0 HA SER A 50 75.155 0.750 5.956 1.00 0.00 H new ATOM 0 HB2 SER A 50 73.893 0.554 8.164 1.00 0.00 H new ATOM 0 HB3 SER A 50 73.669 -1.149 7.815 1.00 0.00 H new ATOM 0 HG SER A 50 75.571 -0.758 9.097 1.00 0.00 H new TER 748 SER A 50