USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 297 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 NoAdj-H: A 13 LYS H : A 13 LYS N : A 11 LEU O :(H bumps) USER MOD Single : A 4 SER OG : rot 180:sc= -0.978 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 THR OG1 : rot 42:sc= 0.791 USER MOD Single : A 9 SER OG : rot -143:sc= 0.902 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.0491) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -135:sc= -0.22 (180deg=-1.12) USER MOD Single : A 23 ASN : amide:sc= -16.5! C(o=-16!,f=-22!) USER MOD Single : A 24 GLN : amide:sc= -0.352 K(o=-0.35,f=-3.4!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -1.13 X(o=-1.1,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -11.270 1.924 -9.418 1.00 0.00 N ATOM 2 CA PRO A 1 -11.323 3.370 -9.473 1.00 0.00 C ATOM 3 C PRO A 1 -11.046 3.945 -8.092 1.00 0.00 C ATOM 4 O PRO A 1 -10.972 3.205 -7.113 1.00 0.00 O ATOM 5 CB PRO A 1 -12.746 3.691 -9.926 1.00 0.00 C ATOM 6 CG PRO A 1 -13.552 2.520 -9.366 1.00 0.00 C ATOM 7 CD PRO A 1 -12.591 1.345 -9.528 1.00 0.00 C ATOM 0 H2 PRO A 1 -10.840 1.630 -8.541 1.00 0.00 H new ATOM 0 H3 PRO A 1 -10.679 1.574 -10.172 1.00 0.00 H new ATOM 0 HA PRO A 1 -10.581 3.797 -10.148 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -13.091 4.646 -9.529 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -12.821 3.751 -11.012 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -13.826 2.679 -8.323 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -14.479 2.365 -9.919 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -12.757 0.591 -8.759 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -12.728 0.853 -10.491 1.00 0.00 H new ATOM 15 N PRO A 2 -10.893 5.268 -8.014 1.00 0.00 N ATOM 16 CA PRO A 2 -10.625 5.988 -6.788 1.00 0.00 C ATOM 17 C PRO A 2 -11.879 6.012 -5.926 1.00 0.00 C ATOM 18 O PRO A 2 -12.861 6.663 -6.274 1.00 0.00 O ATOM 19 CB PRO A 2 -10.241 7.397 -7.236 1.00 0.00 C ATOM 20 CG PRO A 2 -11.032 7.566 -8.533 1.00 0.00 C ATOM 21 CD PRO A 2 -10.974 6.168 -9.145 1.00 0.00 C ATOM 0 HA PRO A 2 -9.837 5.530 -6.191 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -10.516 8.147 -6.494 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -9.168 7.491 -7.401 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -12.058 7.883 -8.344 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.583 8.313 -9.187 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -11.858 5.964 -9.749 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -10.109 6.059 -9.799 1.00 0.00 H new ATOM 29 N LEU A 3 -11.843 5.299 -4.798 1.00 0.00 N ATOM 30 CA LEU A 3 -12.975 5.240 -3.894 1.00 0.00 C ATOM 31 C LEU A 3 -12.652 4.325 -2.721 1.00 0.00 C ATOM 32 O LEU A 3 -12.146 3.222 -2.913 1.00 0.00 O ATOM 33 CB LEU A 3 -14.203 4.739 -4.648 1.00 0.00 C ATOM 34 CG LEU A 3 -15.411 5.595 -4.278 1.00 0.00 C ATOM 35 CD1 LEU A 3 -15.312 6.008 -2.813 1.00 0.00 C ATOM 36 CD2 LEU A 3 -15.439 6.842 -5.158 1.00 0.00 C ATOM 0 H LEU A 3 -11.035 4.755 -4.495 1.00 0.00 H new ATOM 0 HA LEU A 3 -13.186 6.236 -3.505 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -14.027 4.785 -5.723 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -14.394 3.695 -4.400 1.00 0.00 H new ATOM 0 HG LEU A 3 -16.325 5.021 -4.432 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -16.175 6.619 -2.548 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -15.292 5.118 -2.185 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -14.399 6.582 -2.658 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -16.302 7.454 -4.894 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -14.526 7.417 -5.004 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -15.510 6.547 -6.205 1.00 0.00 H new ATOM 48 N SER A 4 -12.947 4.786 -1.503 1.00 0.00 N ATOM 49 CA SER A 4 -12.688 4.008 -0.309 1.00 0.00 C ATOM 50 C SER A 4 -13.558 4.512 0.834 1.00 0.00 C ATOM 51 O SER A 4 -13.391 5.639 1.295 1.00 0.00 O ATOM 52 CB SER A 4 -11.209 4.108 0.052 1.00 0.00 C ATOM 53 OG SER A 4 -11.078 4.318 1.441 1.00 0.00 O ATOM 0 H SER A 4 -13.367 5.699 -1.327 1.00 0.00 H new ATOM 0 HA SER A 4 -12.933 2.962 -0.492 1.00 0.00 H new ATOM 0 HB2 SER A 4 -10.690 3.195 -0.239 1.00 0.00 H new ATOM 0 HB3 SER A 4 -10.744 4.928 -0.496 1.00 0.00 H new ATOM 0 HG SER A 4 -10.128 4.381 1.674 1.00 0.00 H new ATOM 59 N GLN A 5 -14.489 3.672 1.293 1.00 0.00 N ATOM 60 CA GLN A 5 -15.378 4.035 2.378 1.00 0.00 C ATOM 61 C GLN A 5 -15.748 2.796 3.181 1.00 0.00 C ATOM 62 O GLN A 5 -14.976 2.349 4.026 1.00 0.00 O ATOM 63 CB GLN A 5 -16.627 4.702 1.808 1.00 0.00 C ATOM 64 CG GLN A 5 -16.237 6.002 1.111 1.00 0.00 C ATOM 65 CD GLN A 5 -17.427 6.947 1.021 1.00 0.00 C ATOM 66 OE1 GLN A 5 -17.804 7.569 2.011 1.00 0.00 O ATOM 67 NE2 GLN A 5 -18.018 7.053 -0.172 1.00 0.00 N ATOM 0 H GLN A 5 -14.640 2.734 0.922 1.00 0.00 H new ATOM 0 HA GLN A 5 -14.877 4.738 3.044 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -17.120 4.033 1.103 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -17.340 4.905 2.607 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -15.426 6.483 1.657 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -15.863 5.785 0.110 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -17.667 6.515 -0.964 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -18.820 7.672 -0.291 1.00 0.00 H new ATOM 76 N GLU A 6 -16.932 2.240 2.914 1.00 0.00 N ATOM 77 CA GLU A 6 -17.393 1.057 3.612 1.00 0.00 C ATOM 78 C GLU A 6 -17.493 -0.112 2.642 1.00 0.00 C ATOM 79 O GLU A 6 -18.455 -0.877 2.684 1.00 0.00 O ATOM 80 CB GLU A 6 -18.746 1.342 4.256 1.00 0.00 C ATOM 81 CG GLU A 6 -19.696 1.919 3.210 1.00 0.00 C ATOM 82 CD GLU A 6 -21.136 1.878 3.702 1.00 0.00 C ATOM 83 OE1 GLU A 6 -21.487 2.772 4.503 1.00 0.00 O ATOM 84 OE2 GLU A 6 -21.858 0.954 3.270 1.00 0.00 O ATOM 0 H GLU A 6 -17.584 2.598 2.216 1.00 0.00 H new ATOM 0 HA GLU A 6 -16.681 0.793 4.394 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -19.162 0.425 4.674 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -18.627 2.044 5.081 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -19.414 2.947 2.985 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -19.608 1.354 2.282 1.00 0.00 H new ATOM 91 N THR A 7 -16.495 -0.251 1.766 1.00 0.00 N ATOM 92 CA THR A 7 -16.479 -1.326 0.795 1.00 0.00 C ATOM 93 C THR A 7 -15.082 -1.475 0.209 1.00 0.00 C ATOM 94 O THR A 7 -14.241 -2.173 0.772 1.00 0.00 O ATOM 95 CB THR A 7 -17.497 -1.033 -0.304 1.00 0.00 C ATOM 96 OG1 THR A 7 -18.717 -1.669 0.005 1.00 0.00 O ATOM 97 CG2 THR A 7 -16.972 -1.558 -1.637 1.00 0.00 C ATOM 0 H THR A 7 -15.690 0.373 1.716 1.00 0.00 H new ATOM 0 HA THR A 7 -16.748 -2.263 1.282 1.00 0.00 H new ATOM 0 HB THR A 7 -17.656 0.043 -0.375 1.00 0.00 H new ATOM 0 HG1 THR A 7 -18.912 -1.557 0.959 1.00 0.00 H new ATOM 0 HG21 THR A 7 -17.699 -1.349 -2.422 1.00 0.00 H new ATOM 0 HG22 THR A 7 -16.029 -1.067 -1.876 1.00 0.00 H new ATOM 0 HG23 THR A 7 -16.813 -2.634 -1.567 1.00 0.00 H new ATOM 105 N PHE A 8 -14.835 -0.815 -0.925 1.00 0.00 N ATOM 106 CA PHE A 8 -13.543 -0.877 -1.578 1.00 0.00 C ATOM 107 C PHE A 8 -12.445 -0.525 -0.585 1.00 0.00 C ATOM 108 O PHE A 8 -11.274 -0.817 -0.822 1.00 0.00 O ATOM 109 CB PHE A 8 -13.528 0.082 -2.765 1.00 0.00 C ATOM 110 CG PHE A 8 -14.587 1.156 -2.686 1.00 0.00 C ATOM 111 CD1 PHE A 8 -14.876 1.763 -1.458 1.00 0.00 C ATOM 112 CD2 PHE A 8 -15.280 1.542 -3.839 1.00 0.00 C ATOM 113 CE1 PHE A 8 -15.859 2.758 -1.383 1.00 0.00 C ATOM 114 CE2 PHE A 8 -16.263 2.537 -3.764 1.00 0.00 C ATOM 115 CZ PHE A 8 -16.552 3.144 -2.537 1.00 0.00 C ATOM 0 H PHE A 8 -15.521 -0.232 -1.405 1.00 0.00 H new ATOM 0 HA PHE A 8 -13.363 -1.888 -1.943 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -12.547 0.554 -2.828 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -13.667 -0.488 -3.684 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -14.341 1.464 -0.569 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -15.057 1.073 -4.786 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -16.082 3.227 -0.436 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -16.798 2.836 -4.653 1.00 0.00 H new ATOM 0 HZ PHE A 8 -17.310 3.911 -2.480 1.00 0.00 H new ATOM 125 N SER A 9 -12.824 0.105 0.529 1.00 0.00 N ATOM 126 CA SER A 9 -11.872 0.491 1.550 1.00 0.00 C ATOM 127 C SER A 9 -11.460 -0.729 2.362 1.00 0.00 C ATOM 128 O SER A 9 -10.349 -0.784 2.884 1.00 0.00 O ATOM 129 CB SER A 9 -12.495 1.554 2.450 1.00 0.00 C ATOM 130 OG SER A 9 -12.547 1.076 3.776 1.00 0.00 O ATOM 0 H SER A 9 -13.790 0.356 0.739 1.00 0.00 H new ATOM 0 HA SER A 9 -10.981 0.907 1.081 1.00 0.00 H new ATOM 0 HB2 SER A 9 -11.909 2.472 2.406 1.00 0.00 H new ATOM 0 HB3 SER A 9 -13.498 1.799 2.101 1.00 0.00 H new ATOM 0 HG SER A 9 -13.375 1.382 4.202 1.00 0.00 H new ATOM 136 N ASP A 10 -12.360 -1.710 2.465 1.00 0.00 N ATOM 137 CA ASP A 10 -12.086 -2.922 3.211 1.00 0.00 C ATOM 138 C ASP A 10 -10.896 -3.646 2.598 1.00 0.00 C ATOM 139 O ASP A 10 -10.199 -4.390 3.285 1.00 0.00 O ATOM 140 CB ASP A 10 -13.325 -3.814 3.201 1.00 0.00 C ATOM 141 CG ASP A 10 -13.445 -4.591 4.505 1.00 0.00 C ATOM 142 OD1 ASP A 10 -13.622 -3.925 5.548 1.00 0.00 O ATOM 143 OD2 ASP A 10 -13.358 -5.836 4.433 1.00 0.00 O ATOM 0 H ASP A 10 -13.285 -1.680 2.037 1.00 0.00 H new ATOM 0 HA ASP A 10 -11.842 -2.672 4.243 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -14.216 -3.204 3.053 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -13.271 -4.509 2.363 1.00 0.00 H new ATOM 148 N LEU A 11 -10.663 -3.427 1.302 1.00 0.00 N ATOM 149 CA LEU A 11 -9.560 -4.058 0.605 1.00 0.00 C ATOM 150 C LEU A 11 -8.297 -3.227 0.779 1.00 0.00 C ATOM 151 O LEU A 11 -7.657 -3.277 1.827 1.00 0.00 O ATOM 152 CB LEU A 11 -9.911 -4.206 -0.873 1.00 0.00 C ATOM 153 CG LEU A 11 -11.102 -3.312 -1.205 1.00 0.00 C ATOM 154 CD1 LEU A 11 -12.050 -3.262 -0.010 1.00 0.00 C ATOM 155 CD2 LEU A 11 -10.608 -1.903 -1.522 1.00 0.00 C ATOM 0 H LEU A 11 -11.231 -2.813 0.719 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.380 -5.048 1.023 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.055 -3.933 -1.490 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -10.149 -5.245 -1.099 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.629 -3.715 -2.070 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.901 -2.623 -0.247 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -12.403 -4.268 0.216 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -11.524 -2.859 0.855 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.459 -1.264 -1.759 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.081 -1.499 -0.658 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.931 -1.938 -2.376 1.00 0.00 H new ATOM 167 N TRP A 12 -7.937 -2.460 -0.254 1.00 0.00 N ATOM 168 CA TRP A 12 -6.755 -1.624 -0.205 1.00 0.00 C ATOM 169 C TRP A 12 -5.932 -1.962 1.030 1.00 0.00 C ATOM 170 O TRP A 12 -4.704 -1.962 0.980 1.00 0.00 O ATOM 171 CB TRP A 12 -7.171 -0.156 -0.193 1.00 0.00 C ATOM 172 CG TRP A 12 -8.413 0.152 -0.966 1.00 0.00 C ATOM 173 CD1 TRP A 12 -9.440 0.910 -0.522 1.00 0.00 C ATOM 174 CD2 TRP A 12 -8.785 -0.274 -2.312 1.00 0.00 C ATOM 175 NE1 TRP A 12 -10.415 0.981 -1.495 1.00 0.00 N ATOM 176 CE2 TRP A 12 -10.062 0.267 -2.622 1.00 0.00 C ATOM 177 CE3 TRP A 12 -8.174 -1.063 -3.302 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -10.698 0.039 -3.845 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -8.803 -1.298 -4.533 1.00 0.00 C ATOM 180 CH2 TRP A 12 -10.062 -0.750 -4.808 1.00 0.00 C ATOM 0 H TRP A 12 -8.454 -2.407 -1.132 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.140 -1.807 -1.086 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -7.317 0.157 0.841 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -6.353 0.442 -0.595 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -9.490 1.387 0.446 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -11.289 1.497 -1.394 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.203 -1.496 -3.111 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -11.669 0.467 -4.044 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.311 -1.908 -5.277 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -10.539 -0.936 -5.759 1.00 0.00 H new ATOM 191 N LYS A 13 -6.612 -2.250 2.142 1.00 0.00 N ATOM 192 CA LYS A 13 -5.941 -2.587 3.381 1.00 0.00 C ATOM 193 C LYS A 13 -4.913 -3.681 3.133 1.00 0.00 C ATOM 194 O LYS A 13 -4.148 -4.033 4.028 1.00 0.00 O ATOM 195 CB LYS A 13 -6.973 -3.039 4.411 1.00 0.00 C ATOM 196 CG LYS A 13 -6.338 -3.045 5.798 1.00 0.00 C ATOM 197 CD LYS A 13 -6.925 -4.187 6.622 1.00 0.00 C ATOM 198 CE LYS A 13 -7.276 -3.680 8.018 1.00 0.00 C ATOM 199 NZ LYS A 13 -7.817 -4.764 8.853 1.00 0.00 N ATOM 0 HA LYS A 13 -5.421 -1.710 3.766 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.834 -2.371 4.396 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.339 -4.035 4.162 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.257 -3.161 5.714 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.519 -2.093 6.296 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.815 -4.582 6.133 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.209 -5.006 6.690 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.388 -3.261 8.491 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.007 -2.875 7.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.048 -4.393 9.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.678 -5.146 8.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.109 -5.520 8.942 1.00 0.00 H new ATOM 213 N LEU A 14 -4.896 -4.220 1.911 1.00 0.00 N ATOM 214 CA LEU A 14 -3.964 -5.269 1.550 1.00 0.00 C ATOM 215 C LEU A 14 -2.680 -4.656 1.010 1.00 0.00 C ATOM 216 O LEU A 14 -1.594 -5.186 1.234 1.00 0.00 O ATOM 217 CB LEU A 14 -4.605 -6.184 0.511 1.00 0.00 C ATOM 218 CG LEU A 14 -5.245 -5.337 -0.585 1.00 0.00 C ATOM 219 CD1 LEU A 14 -6.476 -4.627 -0.028 1.00 0.00 C ATOM 220 CD2 LEU A 14 -4.240 -4.300 -1.079 1.00 0.00 C ATOM 0 H LEU A 14 -5.524 -3.939 1.158 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.718 -5.860 2.432 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.854 -6.847 0.082 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.357 -6.817 0.982 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.541 -5.980 -1.414 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.933 -4.022 -0.811 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.195 -5.367 0.324 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.181 -3.984 0.801 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.697 -3.695 -1.862 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.943 -3.657 -0.250 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.361 -4.806 -1.478 1.00 0.00 H new ATOM 232 N LEU A 15 -2.806 -3.535 0.296 1.00 0.00 N ATOM 233 CA LEU A 15 -1.658 -2.856 -0.272 1.00 0.00 C ATOM 234 C LEU A 15 -1.175 -1.773 0.682 1.00 0.00 C ATOM 235 O LEU A 15 -0.054 -1.286 0.554 1.00 0.00 O ATOM 236 CB LEU A 15 -2.040 -2.256 -1.622 1.00 0.00 C ATOM 237 CG LEU A 15 -2.091 -3.361 -2.673 1.00 0.00 C ATOM 238 CD1 LEU A 15 -2.057 -2.741 -4.067 1.00 0.00 C ATOM 239 CD2 LEU A 15 -0.890 -4.286 -2.498 1.00 0.00 C ATOM 0 H LEU A 15 -3.700 -3.083 0.101 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.847 -3.568 -0.422 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.009 -1.762 -1.551 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.315 -1.496 -1.913 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.011 -3.933 -2.553 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.093 -3.531 -4.817 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.915 -2.081 -4.193 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.138 -2.168 -4.188 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.926 -5.075 -3.249 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.030 -3.714 -2.617 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.915 -4.730 -1.503 1.00 0.00 H new ATOM 251 N LYS A 16 -2.024 -1.397 1.640 1.00 0.00 N ATOM 252 CA LYS A 16 -1.679 -0.376 2.608 1.00 0.00 C ATOM 253 C LYS A 16 -0.195 -0.456 2.939 1.00 0.00 C ATOM 254 O LYS A 16 0.391 0.513 3.416 1.00 0.00 O ATOM 255 CB LYS A 16 -2.523 -0.561 3.866 1.00 0.00 C ATOM 256 CG LYS A 16 -1.607 -0.787 5.065 1.00 0.00 C ATOM 257 CD LYS A 16 -0.992 -2.181 4.981 1.00 0.00 C ATOM 258 CE LYS A 16 -1.954 -3.199 5.585 1.00 0.00 C ATOM 259 NZ LYS A 16 -1.562 -3.545 6.960 1.00 0.00 N ATOM 0 H LYS A 16 -2.957 -1.791 1.759 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.885 0.609 2.189 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.146 0.318 4.031 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.196 -1.410 3.744 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.821 -0.032 5.083 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.171 -0.682 5.992 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.782 -2.435 3.942 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.041 -2.203 5.513 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.966 -2.794 5.583 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.970 -4.099 4.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.232 -4.239 7.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.605 -3.953 6.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.571 -2.688 7.549 1.00 0.00 H new ATOM 273 N LYS A 17 0.412 -1.618 2.685 1.00 0.00 N ATOM 274 CA LYS A 17 1.822 -1.817 2.957 1.00 0.00 C ATOM 275 C LYS A 17 2.643 -1.450 1.729 1.00 0.00 C ATOM 276 O LYS A 17 3.865 -1.338 1.807 1.00 0.00 O ATOM 277 CB LYS A 17 2.062 -3.272 3.352 1.00 0.00 C ATOM 278 CG LYS A 17 2.001 -4.153 2.107 1.00 0.00 C ATOM 279 CD LYS A 17 2.501 -5.553 2.450 1.00 0.00 C ATOM 280 CE LYS A 17 1.357 -6.370 3.044 1.00 0.00 C ATOM 281 NZ LYS A 17 1.478 -6.460 4.508 1.00 0.00 N ATOM 0 H LYS A 17 -0.059 -2.432 2.290 1.00 0.00 H new ATOM 0 HA LYS A 17 2.131 -1.174 3.781 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.034 -3.373 3.835 1.00 0.00 H new ATOM 0 HB3 LYS A 17 1.312 -3.593 4.075 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.978 -4.202 1.733 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.611 -3.722 1.313 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.886 -6.043 1.555 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.326 -5.492 3.160 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.404 -5.911 2.782 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.358 -7.371 2.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.555 -6.709 4.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.175 -7.192 4.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.790 -5.543 4.888 1.00 0.00 H new ATOM 295 N TRP A 18 1.970 -1.261 0.592 1.00 0.00 N ATOM 296 CA TRP A 18 2.643 -0.906 -0.641 1.00 0.00 C ATOM 297 C TRP A 18 3.189 0.511 -0.544 1.00 0.00 C ATOM 298 O TRP A 18 4.335 0.764 -0.911 1.00 0.00 O ATOM 299 CB TRP A 18 1.665 -1.029 -1.806 1.00 0.00 C ATOM 300 CG TRP A 18 0.408 -0.233 -1.661 1.00 0.00 C ATOM 301 CD1 TRP A 18 -0.591 -0.180 -2.569 1.00 0.00 C ATOM 302 CD2 TRP A 18 -0.009 0.628 -0.558 1.00 0.00 C ATOM 303 NE1 TRP A 18 -1.591 0.650 -2.106 1.00 0.00 N ATOM 304 CE2 TRP A 18 -1.282 1.177 -0.869 1.00 0.00 C ATOM 305 CE3 TRP A 18 0.560 1.003 0.673 1.00 0.00 C ATOM 306 CZ2 TRP A 18 -1.956 2.048 -0.008 1.00 0.00 C ATOM 307 CZ3 TRP A 18 -0.108 1.876 1.544 1.00 0.00 C ATOM 308 CH2 TRP A 18 -1.362 2.399 1.208 1.00 0.00 C ATOM 0 H TRP A 18 0.957 -1.350 0.508 1.00 0.00 H new ATOM 0 HA TRP A 18 3.479 -1.584 -0.811 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.171 -0.718 -2.720 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.400 -2.079 -1.930 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.605 -0.706 -3.512 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -2.452 0.849 -2.615 1.00 0.00 H new ATOM 0 HE3 TRP A 18 1.527 0.612 0.952 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -2.923 2.445 -0.279 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 0.350 2.147 2.484 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -1.869 3.071 1.885 1.00 0.00 H new ATOM 319 N LYS A 19 2.366 1.437 -0.048 1.00 0.00 N ATOM 320 CA LYS A 19 2.771 2.821 0.095 1.00 0.00 C ATOM 321 C LYS A 19 3.740 2.960 1.260 1.00 0.00 C ATOM 322 O LYS A 19 4.256 4.046 1.516 1.00 0.00 O ATOM 323 CB LYS A 19 1.537 3.692 0.311 1.00 0.00 C ATOM 324 CG LYS A 19 1.786 5.081 -0.271 1.00 0.00 C ATOM 325 CD LYS A 19 1.237 5.142 -1.694 1.00 0.00 C ATOM 326 CE LYS A 19 1.001 6.598 -2.086 1.00 0.00 C ATOM 327 NZ LYS A 19 -0.428 6.939 -2.014 1.00 0.00 N ATOM 0 H LYS A 19 1.413 1.244 0.260 1.00 0.00 H new ATOM 0 HA LYS A 19 3.278 3.150 -0.812 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.669 3.236 -0.166 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.313 3.767 1.375 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.305 5.838 0.348 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.854 5.301 -0.272 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.939 4.677 -2.386 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.305 4.581 -1.760 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.568 7.253 -1.425 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.369 6.770 -3.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.562 7.934 -2.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.964 6.328 -2.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.770 6.796 -1.042 1.00 0.00 H new ATOM 341 N MET A 20 3.987 1.856 1.968 1.00 0.00 N ATOM 342 CA MET A 20 4.890 1.863 3.102 1.00 0.00 C ATOM 343 C MET A 20 6.279 1.425 2.661 1.00 0.00 C ATOM 344 O MET A 20 6.431 0.793 1.618 1.00 0.00 O ATOM 345 CB MET A 20 4.350 0.934 4.186 1.00 0.00 C ATOM 346 CG MET A 20 3.015 1.469 4.696 1.00 0.00 C ATOM 347 SD MET A 20 3.172 2.775 5.939 1.00 0.00 S ATOM 348 CE MET A 20 2.916 4.218 4.877 1.00 0.00 C ATOM 0 H MET A 20 3.569 0.947 1.769 1.00 0.00 H new ATOM 0 HA MET A 20 4.962 2.872 3.507 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.222 -0.072 3.787 1.00 0.00 H new ATOM 0 HB3 MET A 20 5.063 0.863 5.007 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.442 1.852 3.851 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.443 0.644 5.121 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.660 4.979 5.112 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.016 3.923 3.832 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.918 4.622 5.046 1.00 0.00 H new ATOM 358 N ARG A 21 7.294 1.762 3.459 1.00 0.00 N ATOM 359 CA ARG A 21 8.663 1.404 3.149 1.00 0.00 C ATOM 360 C ARG A 21 9.101 2.103 1.870 1.00 0.00 C ATOM 361 O ARG A 21 10.165 1.805 1.330 1.00 0.00 O ATOM 362 CB ARG A 21 8.771 -0.111 3.001 1.00 0.00 C ATOM 363 CG ARG A 21 10.149 -0.570 3.468 1.00 0.00 C ATOM 364 CD ARG A 21 10.007 -1.847 4.292 1.00 0.00 C ATOM 365 NE ARG A 21 11.038 -1.921 5.328 1.00 0.00 N ATOM 366 CZ ARG A 21 11.069 -2.889 6.254 1.00 0.00 C ATOM 367 NH1 ARG A 21 10.129 -3.844 6.256 1.00 0.00 N ATOM 368 NH2 ARG A 21 12.039 -2.901 7.179 1.00 0.00 N ATOM 0 H ARG A 21 7.184 2.285 4.328 1.00 0.00 H new ATOM 0 HA ARG A 21 9.319 1.724 3.958 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.994 -0.601 3.588 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.613 -0.398 1.961 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.795 -0.749 2.609 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.621 0.210 4.065 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.020 -1.878 4.754 1.00 0.00 H new ATOM 0 HD3 ARG A 21 10.081 -2.716 3.638 1.00 0.00 H new ATOM 0 HE ARG A 21 11.764 -1.205 5.346 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.390 -3.834 5.553 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.152 -4.581 6.961 1.00 0.00 H new ATOM 0 HH21 ARG A 21 12.754 -2.173 7.178 1.00 0.00 H new ATOM 0 HH22 ARG A 21 12.062 -3.638 7.884 1.00 0.00 H new ATOM 382 N ARG A 22 8.278 3.036 1.385 1.00 0.00 N ATOM 383 CA ARG A 22 8.584 3.771 0.174 1.00 0.00 C ATOM 384 C ARG A 22 9.293 5.071 0.525 1.00 0.00 C ATOM 385 O ARG A 22 8.748 6.153 0.317 1.00 0.00 O ATOM 386 CB ARG A 22 7.292 4.049 -0.590 1.00 0.00 C ATOM 387 CG ARG A 22 6.488 2.758 -0.716 1.00 0.00 C ATOM 388 CD ARG A 22 7.309 1.720 -1.476 1.00 0.00 C ATOM 389 NE ARG A 22 7.523 0.522 -0.663 1.00 0.00 N ATOM 390 CZ ARG A 22 7.877 -0.658 -1.189 1.00 0.00 C ATOM 391 NH1 ARG A 22 8.050 -0.778 -2.512 1.00 0.00 N ATOM 392 NH2 ARG A 22 8.058 -1.720 -0.391 1.00 0.00 N ATOM 0 H ARG A 22 7.393 3.295 1.821 1.00 0.00 H new ATOM 0 HA ARG A 22 9.246 3.179 -0.459 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.705 4.806 -0.070 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.520 4.446 -1.579 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.230 2.380 0.273 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.551 2.950 -1.239 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.796 1.450 -2.399 1.00 0.00 H new ATOM 0 HD3 ARG A 22 8.271 2.148 -1.759 1.00 0.00 H new ATOM 0 HE ARG A 22 7.397 0.588 0.347 1.00 0.00 H new ATOM 0 HH11 ARG A 22 7.912 0.030 -3.120 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.320 -1.677 -2.912 1.00 0.00 H new ATOM 0 HH21 ARG A 22 7.926 -1.629 0.616 1.00 0.00 H new ATOM 0 HH22 ARG A 22 8.328 -2.619 -0.791 1.00 0.00 H new ATOM 406 N ASN A 23 10.512 4.963 1.058 1.00 0.00 N ATOM 407 CA ASN A 23 11.287 6.129 1.432 1.00 0.00 C ATOM 408 C ASN A 23 12.147 6.579 0.259 1.00 0.00 C ATOM 409 O ASN A 23 11.688 7.331 -0.598 1.00 0.00 O ATOM 410 CB ASN A 23 12.155 5.794 2.641 1.00 0.00 C ATOM 411 CG ASN A 23 13.250 6.834 2.829 1.00 0.00 C ATOM 412 OD1 ASN A 23 14.426 6.545 2.619 1.00 0.00 O ATOM 413 ND2 ASN A 23 12.861 8.049 3.222 1.00 0.00 N ATOM 0 H ASN A 23 10.977 4.073 1.237 1.00 0.00 H new ATOM 0 HA ASN A 23 10.615 6.946 1.697 1.00 0.00 H new ATOM 0 HB2 ASN A 23 11.535 5.747 3.537 1.00 0.00 H new ATOM 0 HB3 ASN A 23 12.602 4.809 2.511 1.00 0.00 H new ATOM 0 HD21 ASN A 23 13.553 8.786 3.361 1.00 0.00 H new ATOM 0 HD22 ASN A 23 11.872 8.240 3.384 1.00 0.00 H new ATOM 420 N GLN A 24 13.398 6.115 0.222 1.00 0.00 N ATOM 421 CA GLN A 24 14.314 6.472 -0.843 1.00 0.00 C ATOM 422 C GLN A 24 15.376 5.393 -0.993 1.00 0.00 C ATOM 423 O GLN A 24 15.727 5.015 -2.109 1.00 0.00 O ATOM 424 CB GLN A 24 14.954 7.821 -0.530 1.00 0.00 C ATOM 425 CG GLN A 24 14.889 8.715 -1.765 1.00 0.00 C ATOM 426 CD GLN A 24 16.269 8.893 -2.380 1.00 0.00 C ATOM 427 OE1 GLN A 24 17.248 8.339 -1.884 1.00 0.00 O ATOM 428 NE2 GLN A 24 16.346 9.669 -3.463 1.00 0.00 N ATOM 0 H GLN A 24 13.793 5.489 0.924 1.00 0.00 H new ATOM 0 HA GLN A 24 13.771 6.552 -1.785 1.00 0.00 H new ATOM 0 HB2 GLN A 24 14.437 8.296 0.303 1.00 0.00 H new ATOM 0 HB3 GLN A 24 15.991 7.681 -0.224 1.00 0.00 H new ATOM 0 HG2 GLN A 24 14.213 8.278 -2.500 1.00 0.00 H new ATOM 0 HG3 GLN A 24 14.479 9.688 -1.493 1.00 0.00 H new ATOM 0 HE21 GLN A 24 15.504 10.107 -3.837 1.00 0.00 H new ATOM 0 HE22 GLN A 24 17.246 9.824 -3.916 1.00 0.00 H new ATOM 437 N PHE A 25 15.889 4.895 0.135 1.00 0.00 N ATOM 438 CA PHE A 25 16.907 3.864 0.120 1.00 0.00 C ATOM 439 C PHE A 25 16.275 2.511 0.415 1.00 0.00 C ATOM 440 O PHE A 25 16.675 1.498 -0.156 1.00 0.00 O ATOM 441 CB PHE A 25 17.981 4.196 1.152 1.00 0.00 C ATOM 442 CG PHE A 25 18.866 3.023 1.500 1.00 0.00 C ATOM 443 CD1 PHE A 25 18.319 1.894 2.123 1.00 0.00 C ATOM 444 CD2 PHE A 25 20.233 3.064 1.201 1.00 0.00 C ATOM 445 CE1 PHE A 25 19.140 0.808 2.447 1.00 0.00 C ATOM 446 CE2 PHE A 25 21.054 1.977 1.526 1.00 0.00 C ATOM 447 CZ PHE A 25 20.507 0.849 2.149 1.00 0.00 C ATOM 0 H PHE A 25 15.609 5.196 1.068 1.00 0.00 H new ATOM 0 HA PHE A 25 17.370 3.819 -0.866 1.00 0.00 H new ATOM 0 HB2 PHE A 25 18.601 5.008 0.771 1.00 0.00 H new ATOM 0 HB3 PHE A 25 17.501 4.560 2.060 1.00 0.00 H new ATOM 0 HD1 PHE A 25 17.264 1.862 2.353 1.00 0.00 H new ATOM 0 HD2 PHE A 25 20.655 3.934 0.720 1.00 0.00 H new ATOM 0 HE1 PHE A 25 18.718 -0.063 2.927 1.00 0.00 H new ATOM 0 HE2 PHE A 25 22.109 2.009 1.296 1.00 0.00 H new ATOM 0 HZ PHE A 25 21.140 0.010 2.400 1.00 0.00 H new ATOM 457 N TRP A 26 15.283 2.494 1.309 1.00 0.00 N ATOM 458 CA TRP A 26 14.604 1.266 1.670 1.00 0.00 C ATOM 459 C TRP A 26 13.292 1.156 0.908 1.00 0.00 C ATOM 460 O TRP A 26 12.310 0.633 1.429 1.00 0.00 O ATOM 461 CB TRP A 26 14.358 1.245 3.176 1.00 0.00 C ATOM 462 CG TRP A 26 13.800 2.513 3.740 1.00 0.00 C ATOM 463 CD1 TRP A 26 12.497 2.736 4.018 1.00 0.00 C ATOM 464 CD2 TRP A 26 14.501 3.741 4.102 1.00 0.00 C ATOM 465 NE1 TRP A 26 12.345 4.010 4.523 1.00 0.00 N ATOM 466 CE2 TRP A 26 13.551 4.675 4.596 1.00 0.00 C ATOM 467 CE3 TRP A 26 15.842 4.162 4.062 1.00 0.00 C ATOM 468 CZ2 TRP A 26 13.910 5.955 5.028 1.00 0.00 C ATOM 469 CZ3 TRP A 26 16.213 5.444 4.493 1.00 0.00 C ATOM 470 CH2 TRP A 26 15.253 6.341 4.975 1.00 0.00 C ATOM 0 H TRP A 26 14.938 3.323 1.792 1.00 0.00 H new ATOM 0 HA TRP A 26 15.227 0.412 1.404 1.00 0.00 H new ATOM 0 HB2 TRP A 26 13.673 0.429 3.406 1.00 0.00 H new ATOM 0 HB3 TRP A 26 15.299 1.023 3.680 1.00 0.00 H new ATOM 0 HD1 TRP A 26 11.697 2.026 3.868 1.00 0.00 H new ATOM 0 HE1 TRP A 26 11.451 4.411 4.807 1.00 0.00 H new ATOM 0 HE3 TRP A 26 16.599 3.486 3.693 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 13.159 6.638 5.398 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 17.250 5.742 4.453 1.00 0.00 H new ATOM 0 HH2 TRP A 26 15.548 7.326 5.304 1.00 0.00 H new ATOM 481 N VAL A 27 13.277 1.652 -0.332 1.00 0.00 N ATOM 482 CA VAL A 27 12.089 1.609 -1.160 1.00 0.00 C ATOM 483 C VAL A 27 12.060 0.309 -1.951 1.00 0.00 C ATOM 484 O VAL A 27 11.971 0.328 -3.176 1.00 0.00 O ATOM 485 CB VAL A 27 12.078 2.813 -2.097 1.00 0.00 C ATOM 486 CG1 VAL A 27 11.751 4.074 -1.302 1.00 0.00 C ATOM 487 CG2 VAL A 27 13.450 2.964 -2.747 1.00 0.00 C ATOM 0 H VAL A 27 14.084 2.088 -0.778 1.00 0.00 H new ATOM 0 HA VAL A 27 11.200 1.649 -0.530 1.00 0.00 H new ATOM 0 HB VAL A 27 11.324 2.665 -2.870 1.00 0.00 H new ATOM 0 HG11 VAL A 27 11.743 4.934 -1.971 1.00 0.00 H new ATOM 0 HG12 VAL A 27 10.771 3.967 -0.837 1.00 0.00 H new ATOM 0 HG13 VAL A 27 12.505 4.223 -0.529 1.00 0.00 H new ATOM 0 HG21 VAL A 27 13.443 3.824 -3.417 1.00 0.00 H new ATOM 0 HG22 VAL A 27 14.204 3.112 -1.974 1.00 0.00 H new ATOM 0 HG23 VAL A 27 13.684 2.064 -3.315 1.00 0.00 H new ATOM 497 N LYS A 28 12.136 -0.823 -1.247 1.00 0.00 N ATOM 498 CA LYS A 28 12.118 -2.123 -1.887 1.00 0.00 C ATOM 499 C LYS A 28 12.699 -3.171 -0.948 1.00 0.00 C ATOM 500 O LYS A 28 13.484 -4.018 -1.369 1.00 0.00 O ATOM 501 CB LYS A 28 12.916 -2.060 -3.186 1.00 0.00 C ATOM 502 CG LYS A 28 11.957 -1.910 -4.364 1.00 0.00 C ATOM 503 CD LYS A 28 12.641 -1.126 -5.481 1.00 0.00 C ATOM 504 CE LYS A 28 11.687 -0.990 -6.665 1.00 0.00 C ATOM 505 NZ LYS A 28 10.751 0.126 -6.463 1.00 0.00 N ATOM 0 H LYS A 28 12.211 -0.856 -0.230 1.00 0.00 H new ATOM 0 HA LYS A 28 11.090 -2.403 -2.119 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.610 -1.220 -3.159 1.00 0.00 H new ATOM 0 HB3 LYS A 28 13.514 -2.964 -3.303 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.654 -2.892 -4.727 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.051 -1.395 -4.046 1.00 0.00 H new ATOM 0 HD2 LYS A 28 12.934 -0.140 -5.121 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.553 -1.636 -5.792 1.00 0.00 H new ATOM 0 HE2 LYS A 28 12.258 -0.829 -7.580 1.00 0.00 H new ATOM 0 HE3 LYS A 28 11.130 -1.918 -6.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 10.114 0.197 -7.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 10.192 -0.041 -5.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.285 1.013 -6.362 1.00 0.00 H new ATOM 519 N VAL A 29 12.310 -3.111 0.328 1.00 0.00 N ATOM 520 CA VAL A 29 12.793 -4.052 1.318 1.00 0.00 C ATOM 521 C VAL A 29 11.705 -5.069 1.635 1.00 0.00 C ATOM 522 O VAL A 29 11.650 -5.596 2.744 1.00 0.00 O ATOM 523 CB VAL A 29 13.210 -3.296 2.576 1.00 0.00 C ATOM 524 CG1 VAL A 29 13.924 -4.249 3.530 1.00 0.00 C ATOM 525 CG2 VAL A 29 14.151 -2.157 2.196 1.00 0.00 C ATOM 0 H VAL A 29 11.659 -2.415 0.692 1.00 0.00 H new ATOM 0 HA VAL A 29 13.659 -4.586 0.927 1.00 0.00 H new ATOM 0 HB VAL A 29 12.325 -2.889 3.065 1.00 0.00 H new ATOM 0 HG11 VAL A 29 14.222 -3.709 4.429 1.00 0.00 H new ATOM 0 HG12 VAL A 29 13.252 -5.063 3.802 1.00 0.00 H new ATOM 0 HG13 VAL A 29 14.809 -4.657 3.042 1.00 0.00 H new ATOM 0 HG21 VAL A 29 14.449 -1.616 3.094 1.00 0.00 H new ATOM 0 HG22 VAL A 29 15.036 -2.564 1.707 1.00 0.00 H new ATOM 0 HG23 VAL A 29 13.641 -1.476 1.515 1.00 0.00 H new ATOM 535 N GLN A 30 10.838 -5.343 0.657 1.00 0.00 N ATOM 536 CA GLN A 30 9.758 -6.292 0.838 1.00 0.00 C ATOM 537 C GLN A 30 9.029 -6.502 -0.482 1.00 0.00 C ATOM 538 O GLN A 30 7.921 -6.003 -0.667 1.00 0.00 O ATOM 539 CB GLN A 30 8.802 -5.774 1.908 1.00 0.00 C ATOM 540 CG GLN A 30 7.801 -6.868 2.269 1.00 0.00 C ATOM 541 CD GLN A 30 6.385 -6.312 2.321 1.00 0.00 C ATOM 542 OE1 GLN A 30 6.007 -5.659 3.291 1.00 0.00 O ATOM 543 NE2 GLN A 30 5.600 -6.574 1.273 1.00 0.00 N ATOM 0 H GLN A 30 10.871 -4.915 -0.268 1.00 0.00 H new ATOM 0 HA GLN A 30 10.161 -7.251 1.163 1.00 0.00 H new ATOM 0 HB2 GLN A 30 9.360 -5.471 2.794 1.00 0.00 H new ATOM 0 HB3 GLN A 30 8.276 -4.891 1.545 1.00 0.00 H new ATOM 0 HG2 GLN A 30 7.854 -7.672 1.535 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.062 -7.301 3.235 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.959 -7.121 0.491 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.641 -6.227 1.255 1.00 0.00 H new ATOM 552 N ARG A 31 9.654 -7.244 -1.399 1.00 0.00 N ATOM 553 CA ARG A 31 9.064 -7.515 -2.694 1.00 0.00 C ATOM 554 C ARG A 31 7.723 -8.212 -2.514 1.00 0.00 C ATOM 555 O ARG A 31 7.562 -9.028 -1.609 1.00 0.00 O ATOM 556 CB ARG A 31 10.016 -8.380 -3.515 1.00 0.00 C ATOM 557 CG ARG A 31 9.718 -8.197 -5.000 1.00 0.00 C ATOM 558 CD ARG A 31 9.919 -9.523 -5.727 1.00 0.00 C ATOM 559 NE ARG A 31 8.638 -10.084 -6.160 1.00 0.00 N ATOM 560 CZ ARG A 31 8.542 -11.239 -6.833 1.00 0.00 C ATOM 561 NH1 ARG A 31 9.648 -11.932 -7.135 1.00 0.00 N ATOM 562 NH2 ARG A 31 7.339 -11.700 -7.203 1.00 0.00 N ATOM 0 H ARG A 31 10.572 -7.666 -1.259 1.00 0.00 H new ATOM 0 HA ARG A 31 8.896 -6.578 -3.225 1.00 0.00 H new ATOM 0 HB2 ARG A 31 11.049 -8.104 -3.304 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.903 -9.428 -3.237 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.695 -7.847 -5.136 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.374 -7.436 -5.422 1.00 0.00 H new ATOM 0 HD2 ARG A 31 10.565 -9.373 -6.592 1.00 0.00 H new ATOM 0 HD3 ARG A 31 10.425 -10.229 -5.069 1.00 0.00 H new ATOM 0 HE ARG A 31 7.782 -9.574 -5.940 1.00 0.00 H new ATOM 0 HH11 ARG A 31 10.563 -11.581 -6.853 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.575 -12.811 -7.647 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.497 -11.172 -6.972 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.265 -12.579 -7.715 1.00 0.00 H new ATOM 576 N GLY A 32 6.758 -7.889 -3.379 1.00 0.00 N ATOM 577 CA GLY A 32 5.440 -8.488 -3.306 1.00 0.00 C ATOM 578 C GLY A 32 4.735 -8.376 -4.651 1.00 0.00 C ATOM 579 O GLY A 32 5.385 -8.329 -5.693 1.00 0.00 O ATOM 0 H GLY A 32 6.873 -7.215 -4.135 1.00 0.00 H new ATOM 0 HA2 GLY A 32 5.524 -9.536 -3.018 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.850 -7.992 -2.536 1.00 0.00 H new TER 583 GLY A 32