USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 318 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 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 151:sc= -0.0565 (180deg=-0.438) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.504 K(o=-0.5,f=-2) USER MOD Single : A 15 HIS : no HD1:sc= -0.313 K(o=-0.31,f=-1.1) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.797 2.562 -7.329 1.00 0.00 N ATOM 2 CA SER A 1 0.816 1.269 -8.004 1.00 0.00 C ATOM 3 C SER A 1 -0.227 0.329 -7.407 1.00 0.00 C ATOM 4 O SER A 1 -0.205 0.041 -6.211 1.00 0.00 O ATOM 5 CB SER A 1 2.205 0.637 -7.904 1.00 0.00 C ATOM 6 OG SER A 1 2.154 -0.752 -8.177 1.00 0.00 O ATOM 0 H1 SER A 1 1.515 3.185 -7.752 1.00 0.00 H new ATOM 0 H2 SER A 1 -0.143 2.995 -7.434 1.00 0.00 H new ATOM 0 H3 SER A 1 1.006 2.429 -6.319 1.00 0.00 H new ATOM 0 HA SER A 1 0.574 1.432 -9.054 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.881 1.124 -8.607 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.611 0.800 -6.906 1.00 0.00 H new ATOM 0 HG SER A 1 3.055 -1.132 -8.108 1.00 0.00 H new ATOM 12 N GLU A 2 -1.140 -0.144 -8.250 1.00 0.00 N ATOM 13 CA GLU A 2 -2.192 -1.051 -7.806 1.00 0.00 C ATOM 14 C GLU A 2 -1.629 -2.441 -7.525 1.00 0.00 C ATOM 15 O GLU A 2 -1.169 -3.132 -8.434 1.00 0.00 O ATOM 16 CB GLU A 2 -3.297 -1.140 -8.860 1.00 0.00 C ATOM 17 CG GLU A 2 -4.589 -1.747 -8.337 1.00 0.00 C ATOM 18 CD GLU A 2 -5.487 -0.723 -7.672 1.00 0.00 C ATOM 19 OE1 GLU A 2 -6.135 0.060 -8.398 1.00 0.00 O ATOM 20 OE2 GLU A 2 -5.543 -0.705 -6.424 1.00 0.00 O ATOM 0 H GLU A 2 -1.172 0.086 -9.243 1.00 0.00 H new ATOM 0 HA GLU A 2 -2.612 -0.654 -6.882 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -3.504 -0.141 -9.243 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -2.939 -1.736 -9.700 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -5.126 -2.215 -9.162 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -4.352 -2.536 -7.623 1.00 0.00 H new ATOM 27 N ASP A 3 -1.668 -2.844 -6.260 1.00 0.00 N ATOM 28 CA ASP A 3 -1.163 -4.151 -5.857 1.00 0.00 C ATOM 29 C ASP A 3 -2.307 -5.147 -5.686 1.00 0.00 C ATOM 30 O ASP A 3 -2.224 -6.288 -6.142 1.00 0.00 O ATOM 31 CB ASP A 3 -0.371 -4.037 -4.554 1.00 0.00 C ATOM 32 CG ASP A 3 0.213 -5.365 -4.113 1.00 0.00 C ATOM 33 OD1 ASP A 3 1.120 -5.874 -4.804 1.00 0.00 O ATOM 34 OD2 ASP A 3 -0.237 -5.894 -3.075 1.00 0.00 O ATOM 0 H ASP A 3 -2.044 -2.284 -5.495 1.00 0.00 H new ATOM 0 HA ASP A 3 -0.502 -4.515 -6.644 1.00 0.00 H new ATOM 0 HB2 ASP A 3 0.435 -3.314 -4.684 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -1.022 -3.651 -3.769 1.00 0.00 H new ATOM 39 N CYS A 4 -3.372 -4.707 -5.025 1.00 0.00 N ATOM 40 CA CYS A 4 -4.532 -5.559 -4.791 1.00 0.00 C ATOM 41 C CYS A 4 -5.655 -4.775 -4.118 1.00 0.00 C ATOM 42 O CYS A 4 -5.417 -3.738 -3.498 1.00 0.00 O ATOM 43 CB CYS A 4 -4.144 -6.760 -3.926 1.00 0.00 C ATOM 44 SG CYS A 4 -3.625 -6.321 -2.236 1.00 0.00 S ATOM 0 H CYS A 4 -3.456 -3.765 -4.642 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.890 -5.916 -5.757 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.992 -7.442 -3.869 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.333 -7.300 -4.415 1.00 0.00 H new ATOM 49 N ILE A 5 -6.879 -5.278 -4.245 1.00 0.00 N ATOM 50 CA ILE A 5 -8.038 -4.627 -3.648 1.00 0.00 C ATOM 51 C ILE A 5 -8.217 -5.048 -2.193 1.00 0.00 C ATOM 52 O ILE A 5 -8.266 -6.233 -1.866 1.00 0.00 O ATOM 53 CB ILE A 5 -9.327 -4.948 -4.426 1.00 0.00 C ATOM 54 CG1 ILE A 5 -9.138 -4.651 -5.915 1.00 0.00 C ATOM 55 CG2 ILE A 5 -10.497 -4.153 -3.866 1.00 0.00 C ATOM 56 CD1 ILE A 5 -10.407 -4.792 -6.725 1.00 0.00 C ATOM 0 H ILE A 5 -7.093 -6.134 -4.756 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.854 -3.554 -3.693 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.547 -6.009 -4.312 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.755 -3.637 -6.029 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.382 -5.325 -6.319 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.401 -4.391 -4.427 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.643 -4.410 -2.817 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.287 -3.087 -3.952 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.198 -4.567 -7.771 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.781 -5.813 -6.641 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.159 -4.099 -6.348 1.00 0.00 H new ATOM 68 N PRO A 6 -8.319 -4.054 -1.298 1.00 0.00 N ATOM 69 CA PRO A 6 -8.497 -4.296 0.137 1.00 0.00 C ATOM 70 C PRO A 6 -9.875 -4.863 0.462 1.00 0.00 C ATOM 71 O PRO A 6 -10.632 -5.237 -0.434 1.00 0.00 O ATOM 72 CB PRO A 6 -8.331 -2.906 0.755 1.00 0.00 C ATOM 73 CG PRO A 6 -8.701 -1.960 -0.336 1.00 0.00 C ATOM 74 CD PRO A 6 -8.269 -2.617 -1.618 1.00 0.00 C ATOM 0 HA PRO A 6 -7.789 -5.033 0.517 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -8.976 -2.780 1.624 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.307 -2.742 1.091 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.774 -1.767 -0.338 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.205 -0.998 -0.204 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.936 -2.366 -2.443 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.267 -2.305 -1.912 1.00 0.00 H new ATOM 82 N LYS A 7 -10.195 -4.924 1.751 1.00 0.00 N ATOM 83 CA LYS A 7 -11.482 -5.444 2.196 1.00 0.00 C ATOM 84 C LYS A 7 -12.587 -4.412 1.988 1.00 0.00 C ATOM 85 O LYS A 7 -12.577 -3.346 2.603 1.00 0.00 O ATOM 86 CB LYS A 7 -11.412 -5.841 3.672 1.00 0.00 C ATOM 87 CG LYS A 7 -12.550 -6.745 4.113 1.00 0.00 C ATOM 88 CD LYS A 7 -12.549 -6.950 5.619 1.00 0.00 C ATOM 89 CE LYS A 7 -12.835 -5.652 6.358 1.00 0.00 C ATOM 90 NZ LYS A 7 -11.596 -5.050 6.924 1.00 0.00 N ATOM 0 H LYS A 7 -9.580 -4.619 2.506 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.715 -6.326 1.600 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -10.464 -6.346 3.859 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.418 -4.938 4.283 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.501 -6.311 3.805 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -12.464 -7.710 3.614 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -13.298 -7.695 5.886 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -11.582 -7.343 5.933 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -13.305 -4.942 5.677 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -13.547 -5.841 7.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -11.702 -4.017 6.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -11.433 -5.425 7.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -10.786 -5.287 6.316 1.00 0.00 H new ATOM 104 N TRP A 8 -13.537 -4.737 1.119 1.00 0.00 N ATOM 105 CA TRP A 8 -14.649 -3.839 0.832 1.00 0.00 C ATOM 106 C TRP A 8 -14.154 -2.548 0.188 1.00 0.00 C ATOM 107 O TRP A 8 -14.128 -1.495 0.825 1.00 0.00 O ATOM 108 CB TRP A 8 -15.419 -3.521 2.114 1.00 0.00 C ATOM 109 CG TRP A 8 -15.775 -4.739 2.911 1.00 0.00 C ATOM 110 CD1 TRP A 8 -16.089 -5.975 2.423 1.00 0.00 C ATOM 111 CD2 TRP A 8 -15.854 -4.837 4.337 1.00 0.00 C ATOM 112 NE1 TRP A 8 -16.359 -6.836 3.459 1.00 0.00 N ATOM 113 CE2 TRP A 8 -16.221 -6.162 4.644 1.00 0.00 C ATOM 114 CE3 TRP A 8 -15.649 -3.936 5.385 1.00 0.00 C ATOM 115 CZ2 TRP A 8 -16.388 -6.604 5.954 1.00 0.00 C ATOM 116 CZ3 TRP A 8 -15.815 -4.376 6.685 1.00 0.00 C ATOM 117 CH2 TRP A 8 -16.181 -5.700 6.960 1.00 0.00 C ATOM 0 H TRP A 8 -13.560 -5.615 0.601 1.00 0.00 H new ATOM 0 HA TRP A 8 -15.316 -4.340 0.131 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -14.820 -2.853 2.733 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -16.332 -2.984 1.857 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -16.121 -6.237 1.376 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -16.620 -7.817 3.362 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -15.366 -2.914 5.183 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -16.671 -7.624 6.168 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -15.660 -3.687 7.502 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -16.302 -6.013 7.986 1.00 0.00 H new ATOM 128 N LYS A 9 -13.763 -2.636 -1.079 1.00 0.00 N ATOM 129 CA LYS A 9 -13.270 -1.475 -1.810 1.00 0.00 C ATOM 130 C LYS A 9 -14.050 -1.277 -3.106 1.00 0.00 C ATOM 131 O LYS A 9 -14.058 -0.187 -3.677 1.00 0.00 O ATOM 132 CB LYS A 9 -11.780 -1.636 -2.119 1.00 0.00 C ATOM 133 CG LYS A 9 -10.995 -0.339 -2.023 1.00 0.00 C ATOM 134 CD LYS A 9 -11.374 0.626 -3.134 1.00 0.00 C ATOM 135 CE LYS A 9 -10.200 1.509 -3.529 1.00 0.00 C ATOM 136 NZ LYS A 9 -10.590 2.531 -4.539 1.00 0.00 N ATOM 0 H LYS A 9 -13.778 -3.500 -1.621 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.412 -0.595 -1.183 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.351 -2.362 -1.429 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.668 -2.045 -3.123 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -11.179 0.128 -1.056 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.928 -0.554 -2.075 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -11.718 0.065 -4.003 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -12.206 1.250 -2.808 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.805 2.006 -2.643 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.398 0.889 -3.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.763 3.112 -4.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.943 2.057 -5.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.337 3.139 -4.147 1.00 0.00 H new ATOM 150 N GLY A 10 -14.708 -2.338 -3.564 1.00 0.00 N ATOM 151 CA GLY A 10 -15.483 -2.258 -4.788 1.00 0.00 C ATOM 152 C GLY A 10 -14.857 -3.045 -5.923 1.00 0.00 C ATOM 153 O GLY A 10 -13.798 -2.679 -6.432 1.00 0.00 O ATOM 0 H GLY A 10 -14.718 -3.251 -3.109 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -16.490 -2.632 -4.602 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -15.581 -1.214 -5.085 1.00 0.00 H new ATOM 157 N CYS A 11 -15.512 -4.131 -6.319 1.00 0.00 N ATOM 158 CA CYS A 11 -15.014 -4.974 -7.399 1.00 0.00 C ATOM 159 C CYS A 11 -16.052 -5.106 -8.510 1.00 0.00 C ATOM 160 O CYS A 11 -16.334 -6.207 -8.983 1.00 0.00 O ATOM 161 CB CYS A 11 -14.645 -6.359 -6.864 1.00 0.00 C ATOM 162 SG CYS A 11 -16.032 -7.251 -6.090 1.00 0.00 S ATOM 0 H CYS A 11 -16.390 -4.448 -5.908 1.00 0.00 H new ATOM 0 HA CYS A 11 -14.123 -4.502 -7.813 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -14.252 -6.961 -7.684 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -13.843 -6.253 -6.134 1.00 0.00 H new ATOM 167 N VAL A 12 -16.617 -3.975 -8.922 1.00 0.00 N ATOM 168 CA VAL A 12 -17.622 -3.963 -9.978 1.00 0.00 C ATOM 169 C VAL A 12 -17.039 -4.454 -11.298 1.00 0.00 C ATOM 170 O VAL A 12 -17.763 -4.939 -12.166 1.00 0.00 O ATOM 171 CB VAL A 12 -18.206 -2.552 -10.180 1.00 0.00 C ATOM 172 CG1 VAL A 12 -19.030 -2.136 -8.971 1.00 0.00 C ATOM 173 CG2 VAL A 12 -17.094 -1.549 -10.449 1.00 0.00 C ATOM 0 H VAL A 12 -16.395 -3.055 -8.540 1.00 0.00 H new ATOM 0 HA VAL A 12 -18.419 -4.637 -9.664 1.00 0.00 H new ATOM 0 HB VAL A 12 -18.865 -2.571 -11.048 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -19.434 -1.137 -9.133 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -19.850 -2.840 -8.830 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -18.397 -2.132 -8.083 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -17.524 -0.557 -10.589 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -16.408 -1.530 -9.602 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -16.552 -1.840 -11.349 1.00 0.00 H new ATOM 183 N ASN A 13 -15.723 -4.326 -11.441 1.00 0.00 N ATOM 184 CA ASN A 13 -15.042 -4.757 -12.656 1.00 0.00 C ATOM 185 C ASN A 13 -13.670 -5.340 -12.332 1.00 0.00 C ATOM 186 O ASN A 13 -12.805 -5.441 -13.203 1.00 0.00 O ATOM 187 CB ASN A 13 -14.893 -3.583 -13.626 1.00 0.00 C ATOM 188 CG ASN A 13 -16.225 -3.127 -14.190 1.00 0.00 C ATOM 189 OD1 ASN A 13 -17.102 -3.942 -14.477 1.00 0.00 O ATOM 190 ND2 ASN A 13 -16.382 -1.818 -14.351 1.00 0.00 N ATOM 0 H ASN A 13 -15.108 -3.928 -10.731 1.00 0.00 H new ATOM 0 HA ASN A 13 -15.646 -5.533 -13.126 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -14.414 -2.749 -13.112 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -14.235 -3.873 -14.445 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -17.257 -1.452 -14.726 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -15.628 -1.179 -14.099 1.00 0.00 H new ATOM 197 N ARG A 14 -13.478 -5.724 -11.075 1.00 0.00 N ATOM 198 CA ARG A 14 -12.211 -6.296 -10.635 1.00 0.00 C ATOM 199 C ARG A 14 -12.443 -7.435 -9.647 1.00 0.00 C ATOM 200 O ARG A 14 -12.159 -7.305 -8.455 1.00 0.00 O ATOM 201 CB ARG A 14 -11.335 -5.219 -9.992 1.00 0.00 C ATOM 202 CG ARG A 14 -11.263 -3.932 -10.798 1.00 0.00 C ATOM 203 CD ARG A 14 -9.875 -3.315 -10.739 1.00 0.00 C ATOM 204 NE ARG A 14 -9.547 -2.587 -11.962 1.00 0.00 N ATOM 205 CZ ARG A 14 -10.137 -1.453 -12.322 1.00 0.00 C ATOM 206 NH1 ARG A 14 -11.079 -0.919 -11.557 1.00 0.00 N ATOM 207 NH2 ARG A 14 -9.784 -0.849 -13.450 1.00 0.00 N ATOM 0 H ARG A 14 -14.184 -5.650 -10.342 1.00 0.00 H new ATOM 0 HA ARG A 14 -11.699 -6.695 -11.510 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -11.721 -4.994 -8.998 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -10.327 -5.613 -9.861 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -11.528 -4.136 -11.835 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -11.995 -3.221 -10.416 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.815 -2.638 -9.887 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -9.136 -4.100 -10.575 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.826 -2.970 -12.573 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -11.353 -1.379 -10.689 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -11.530 -0.048 -11.837 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.059 -1.256 -14.041 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.238 0.022 -13.726 1.00 0.00 H new ATOM 221 N HIS A 15 -12.961 -8.552 -10.149 1.00 0.00 N ATOM 222 CA HIS A 15 -13.232 -9.714 -9.310 1.00 0.00 C ATOM 223 C HIS A 15 -11.934 -10.415 -8.918 1.00 0.00 C ATOM 224 O HIS A 15 -11.691 -10.680 -7.742 1.00 0.00 O ATOM 225 CB HIS A 15 -14.154 -10.692 -10.038 1.00 0.00 C ATOM 226 CG HIS A 15 -15.544 -10.171 -10.236 1.00 0.00 C ATOM 227 ND1 HIS A 15 -15.815 -8.870 -10.605 1.00 0.00 N ATOM 228 CD2 HIS A 15 -16.745 -10.784 -10.114 1.00 0.00 C ATOM 229 CE1 HIS A 15 -17.122 -8.705 -10.701 1.00 0.00 C ATOM 230 NE2 HIS A 15 -17.709 -9.852 -10.408 1.00 0.00 N ATOM 0 H HIS A 15 -13.201 -8.677 -11.132 1.00 0.00 H new ATOM 0 HA HIS A 15 -13.727 -9.369 -8.402 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -13.722 -10.930 -11.010 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -14.201 -11.623 -9.473 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -16.913 -11.814 -9.837 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -17.625 -7.789 -10.973 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -18.715 -10.018 -10.401 1.00 0.00 H new ATOM 238 N GLY A 16 -11.104 -10.713 -9.913 1.00 0.00 N ATOM 239 CA GLY A 16 -9.843 -11.381 -9.652 1.00 0.00 C ATOM 240 C GLY A 16 -8.710 -10.405 -9.404 1.00 0.00 C ATOM 241 O GLY A 16 -7.648 -10.506 -10.019 1.00 0.00 O ATOM 0 H GLY A 16 -11.283 -10.504 -10.895 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -9.953 -12.033 -8.785 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.591 -12.018 -10.500 1.00 0.00 H new ATOM 245 N ASP A 17 -8.936 -9.456 -8.502 1.00 0.00 N ATOM 246 CA ASP A 17 -7.926 -8.456 -8.175 1.00 0.00 C ATOM 247 C ASP A 17 -7.888 -8.194 -6.672 1.00 0.00 C ATOM 248 O ASP A 17 -7.217 -7.271 -6.209 1.00 0.00 O ATOM 249 CB ASP A 17 -8.205 -7.153 -8.925 1.00 0.00 C ATOM 250 CG ASP A 17 -7.850 -7.245 -10.397 1.00 0.00 C ATOM 251 OD1 ASP A 17 -8.415 -8.116 -11.090 1.00 0.00 O ATOM 252 OD2 ASP A 17 -7.008 -6.445 -10.854 1.00 0.00 O ATOM 0 H ASP A 17 -9.809 -9.358 -7.984 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.955 -8.842 -8.484 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.260 -6.898 -8.824 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -7.636 -6.344 -8.467 1.00 0.00 H new ATOM 257 N CYS A 18 -8.613 -9.011 -5.916 1.00 0.00 N ATOM 258 CA CYS A 18 -8.664 -8.868 -4.466 1.00 0.00 C ATOM 259 C CYS A 18 -7.401 -9.430 -3.819 1.00 0.00 C ATOM 260 O CYS A 18 -6.864 -10.446 -4.259 1.00 0.00 O ATOM 261 CB CYS A 18 -9.897 -9.580 -3.905 1.00 0.00 C ATOM 262 SG CYS A 18 -11.439 -9.215 -4.804 1.00 0.00 S ATOM 0 H CYS A 18 -9.174 -9.780 -6.284 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.729 -7.805 -4.233 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.723 -10.656 -3.925 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.023 -9.297 -2.860 1.00 0.00 H new ATOM 267 N CYS A 19 -6.932 -8.760 -2.771 1.00 0.00 N ATOM 268 CA CYS A 19 -5.733 -9.190 -2.063 1.00 0.00 C ATOM 269 C CYS A 19 -5.828 -10.664 -1.676 1.00 0.00 C ATOM 270 O CYS A 19 -6.901 -11.263 -1.739 1.00 0.00 O ATOM 271 CB CYS A 19 -5.521 -8.336 -0.811 1.00 0.00 C ATOM 272 SG CYS A 19 -5.282 -6.563 -1.153 1.00 0.00 S ATOM 0 H CYS A 19 -7.365 -7.917 -2.394 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.881 -9.062 -2.731 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.381 -8.455 -0.153 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.652 -8.711 -0.271 1.00 0.00 H new ATOM 277 N GLU A 20 -4.698 -11.239 -1.277 1.00 0.00 N ATOM 278 CA GLU A 20 -4.655 -12.642 -0.881 1.00 0.00 C ATOM 279 C GLU A 20 -5.587 -12.903 0.299 1.00 0.00 C ATOM 280 O GLU A 20 -5.468 -12.273 1.348 1.00 0.00 O ATOM 281 CB GLU A 20 -3.226 -13.048 -0.517 1.00 0.00 C ATOM 282 CG GLU A 20 -3.096 -14.500 -0.087 1.00 0.00 C ATOM 283 CD GLU A 20 -3.168 -15.463 -1.257 1.00 0.00 C ATOM 284 OE1 GLU A 20 -2.654 -15.118 -2.341 1.00 0.00 O ATOM 285 OE2 GLU A 20 -3.739 -16.561 -1.088 1.00 0.00 O ATOM 0 H GLU A 20 -3.801 -10.756 -1.219 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.991 -13.243 -1.726 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.578 -12.873 -1.376 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.869 -12.406 0.288 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -2.149 -14.637 0.434 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.888 -14.737 0.623 1.00 0.00 H new ATOM 292 N GLY A 21 -6.514 -13.839 0.117 1.00 0.00 N ATOM 293 CA GLY A 21 -7.453 -14.167 1.174 1.00 0.00 C ATOM 294 C GLY A 21 -8.782 -13.455 1.011 1.00 0.00 C ATOM 295 O GLY A 21 -9.656 -13.551 1.874 1.00 0.00 O ATOM 0 H GLY A 21 -6.631 -14.375 -0.743 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.620 -15.244 1.186 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.018 -13.902 2.138 1.00 0.00 H new ATOM 299 N LEU A 22 -8.935 -12.738 -0.097 1.00 0.00 N ATOM 300 CA LEU A 22 -10.167 -12.006 -0.370 1.00 0.00 C ATOM 301 C LEU A 22 -10.897 -12.598 -1.571 1.00 0.00 C ATOM 302 O LEU A 22 -10.318 -13.351 -2.352 1.00 0.00 O ATOM 303 CB LEU A 22 -9.859 -10.529 -0.622 1.00 0.00 C ATOM 304 CG LEU A 22 -9.169 -9.782 0.520 1.00 0.00 C ATOM 305 CD1 LEU A 22 -9.033 -8.305 0.186 1.00 0.00 C ATOM 306 CD2 LEU A 22 -9.936 -9.969 1.821 1.00 0.00 C ATOM 0 H LEU A 22 -8.222 -12.648 -0.821 1.00 0.00 H new ATOM 0 HA LEU A 22 -10.814 -12.092 0.503 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -9.230 -10.456 -1.509 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -10.794 -10.018 -0.851 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.170 -10.198 0.649 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.540 -7.790 1.010 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.439 -8.190 -0.721 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.022 -7.875 0.029 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.430 -9.430 2.622 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -10.948 -9.581 1.706 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.980 -11.030 2.068 1.00 0.00 H new ATOM 318 N GLU A 23 -12.172 -12.248 -1.712 1.00 0.00 N ATOM 319 CA GLU A 23 -12.981 -12.744 -2.820 1.00 0.00 C ATOM 320 C GLU A 23 -14.106 -11.769 -3.152 1.00 0.00 C ATOM 321 O GLU A 23 -14.832 -11.316 -2.266 1.00 0.00 O ATOM 322 CB GLU A 23 -13.565 -14.117 -2.479 1.00 0.00 C ATOM 323 CG GLU A 23 -14.264 -14.163 -1.130 1.00 0.00 C ATOM 324 CD GLU A 23 -15.087 -15.423 -0.943 1.00 0.00 C ATOM 325 OE1 GLU A 23 -16.232 -15.462 -1.441 1.00 0.00 O ATOM 326 OE2 GLU A 23 -14.587 -16.368 -0.298 1.00 0.00 O ATOM 0 H GLU A 23 -12.666 -11.624 -1.074 1.00 0.00 H new ATOM 0 HA GLU A 23 -12.336 -12.838 -3.694 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -14.273 -14.404 -3.256 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -12.764 -14.856 -2.489 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -13.519 -14.099 -0.337 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -14.912 -13.292 -1.031 1.00 0.00 H new ATOM 333 N CYS A 24 -14.244 -11.448 -4.434 1.00 0.00 N ATOM 334 CA CYS A 24 -15.279 -10.526 -4.885 1.00 0.00 C ATOM 335 C CYS A 24 -16.669 -11.114 -4.657 1.00 0.00 C ATOM 336 O CYS A 24 -16.941 -12.253 -5.035 1.00 0.00 O ATOM 337 CB CYS A 24 -15.088 -10.197 -6.367 1.00 0.00 C ATOM 338 SG CYS A 24 -16.287 -8.992 -7.022 1.00 0.00 S ATOM 0 H CYS A 24 -13.651 -11.813 -5.179 1.00 0.00 H new ATOM 0 HA CYS A 24 -15.192 -9.609 -4.302 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -14.081 -9.808 -6.515 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -15.162 -11.118 -6.945 1.00 0.00 H new ATOM 343 N TRP A 25 -17.543 -10.328 -4.039 1.00 0.00 N ATOM 344 CA TRP A 25 -18.905 -10.771 -3.761 1.00 0.00 C ATOM 345 C TRP A 25 -19.923 -9.794 -4.339 1.00 0.00 C ATOM 346 O TRP A 25 -19.779 -8.579 -4.202 1.00 0.00 O ATOM 347 CB TRP A 25 -19.118 -10.917 -2.254 1.00 0.00 C ATOM 348 CG TRP A 25 -20.522 -11.288 -1.886 1.00 0.00 C ATOM 349 CD1 TRP A 25 -21.456 -10.483 -1.299 1.00 0.00 C ATOM 350 CD2 TRP A 25 -21.151 -12.560 -2.078 1.00 0.00 C ATOM 351 NE1 TRP A 25 -22.628 -11.177 -1.115 1.00 0.00 N ATOM 352 CE2 TRP A 25 -22.466 -12.454 -1.586 1.00 0.00 C ATOM 353 CE3 TRP A 25 -20.732 -13.778 -2.620 1.00 0.00 C ATOM 354 CZ2 TRP A 25 -23.362 -13.519 -1.619 1.00 0.00 C ATOM 355 CZ3 TRP A 25 -21.622 -14.835 -2.652 1.00 0.00 C ATOM 356 CH2 TRP A 25 -22.925 -14.700 -2.155 1.00 0.00 C ATOM 0 H TRP A 25 -17.334 -9.382 -3.721 1.00 0.00 H new ATOM 0 HA TRP A 25 -19.050 -11.741 -4.236 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -18.437 -11.676 -1.870 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -18.858 -9.978 -1.765 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -21.297 -9.452 -1.020 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -23.479 -10.803 -0.696 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -19.730 -13.891 -3.007 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -24.366 -13.417 -1.235 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -21.308 -15.781 -3.067 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -23.597 -15.544 -2.196 1.00 0.00 H new ATOM 367 N LYS A 26 -20.952 -10.332 -4.984 1.00 0.00 N ATOM 368 CA LYS A 26 -21.996 -9.508 -5.582 1.00 0.00 C ATOM 369 C LYS A 26 -23.033 -9.102 -4.539 1.00 0.00 C ATOM 370 O LYS A 26 -23.185 -9.764 -3.511 1.00 0.00 O ATOM 371 CB LYS A 26 -22.677 -10.261 -6.727 1.00 0.00 C ATOM 372 CG LYS A 26 -23.191 -9.354 -7.831 1.00 0.00 C ATOM 373 CD LYS A 26 -24.396 -9.957 -8.533 1.00 0.00 C ATOM 374 CE LYS A 26 -25.163 -8.909 -9.324 1.00 0.00 C ATOM 375 NZ LYS A 26 -26.292 -8.338 -8.538 1.00 0.00 N ATOM 0 H LYS A 26 -21.086 -11.336 -5.106 1.00 0.00 H new ATOM 0 HA LYS A 26 -21.530 -8.605 -5.976 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -21.970 -10.973 -7.153 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -23.510 -10.839 -6.326 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -23.461 -8.385 -7.411 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -22.397 -9.177 -8.557 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -24.068 -10.752 -9.203 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -25.057 -10.414 -7.796 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -24.485 -8.109 -9.620 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -25.548 -9.356 -10.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -26.790 -7.628 -9.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -26.953 -9.098 -8.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -25.923 -7.889 -7.675 1.00 0.00 H new ATOM 389 N ARG A 27 -23.744 -8.013 -4.810 1.00 0.00 N ATOM 390 CA ARG A 27 -24.767 -7.521 -3.895 1.00 0.00 C ATOM 391 C ARG A 27 -25.899 -6.841 -4.660 1.00 0.00 C ATOM 392 O ARG A 27 -25.663 -6.144 -5.647 1.00 0.00 O ATOM 393 CB ARG A 27 -24.155 -6.542 -2.892 1.00 0.00 C ATOM 394 CG ARG A 27 -24.881 -6.503 -1.557 1.00 0.00 C ATOM 395 CD ARG A 27 -23.941 -6.133 -0.421 1.00 0.00 C ATOM 396 NE ARG A 27 -23.291 -7.306 0.156 1.00 0.00 N ATOM 397 CZ ARG A 27 -22.552 -7.268 1.260 1.00 0.00 C ATOM 398 NH1 ARG A 27 -22.372 -6.123 1.902 1.00 0.00 N ATOM 399 NH2 ARG A 27 -21.993 -8.379 1.723 1.00 0.00 N ATOM 0 H ARG A 27 -23.631 -7.454 -5.656 1.00 0.00 H new ATOM 0 HA ARG A 27 -25.178 -8.374 -3.355 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -23.113 -6.814 -2.721 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -24.157 -5.542 -3.326 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -25.696 -5.781 -1.606 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -25.329 -7.476 -1.357 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -23.182 -5.442 -0.789 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -24.499 -5.609 0.355 1.00 0.00 H new ATOM 0 HE ARG A 27 -23.411 -8.204 -0.314 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -22.801 -5.268 1.549 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -21.804 -6.097 2.749 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -22.130 -9.262 1.232 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -21.426 -8.350 2.570 1.00 0.00 H new ATOM 413 N ARG A 28 -27.127 -7.049 -4.197 1.00 0.00 N ATOM 414 CA ARG A 28 -28.296 -6.458 -4.838 1.00 0.00 C ATOM 415 C ARG A 28 -28.582 -5.070 -4.272 1.00 0.00 C ATOM 416 O ARG A 28 -28.940 -4.150 -5.008 1.00 0.00 O ATOM 417 CB ARG A 28 -29.517 -7.359 -4.650 1.00 0.00 C ATOM 418 CG ARG A 28 -30.803 -6.765 -5.202 1.00 0.00 C ATOM 419 CD ARG A 28 -31.978 -7.712 -5.018 1.00 0.00 C ATOM 420 NE ARG A 28 -31.813 -8.944 -5.784 1.00 0.00 N ATOM 421 CZ ARG A 28 -32.645 -9.977 -5.703 1.00 0.00 C ATOM 422 NH1 ARG A 28 -33.695 -9.924 -4.895 1.00 0.00 N ATOM 423 NH2 ARG A 28 -32.428 -11.064 -6.432 1.00 0.00 N ATOM 0 H ARG A 28 -27.339 -7.622 -3.380 1.00 0.00 H new ATOM 0 HA ARG A 28 -28.086 -6.361 -5.903 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -29.330 -8.316 -5.137 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -29.648 -7.563 -3.587 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -31.014 -5.821 -4.700 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -30.677 -6.542 -6.261 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -32.086 -7.954 -3.961 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -32.897 -7.214 -5.327 1.00 0.00 H new ATOM 0 HE ARG A 28 -31.015 -9.016 -6.416 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -33.865 -9.089 -4.334 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -34.332 -10.718 -4.834 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -31.622 -11.107 -7.055 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -33.067 -11.856 -6.369 1.00 0.00 H new ATOM 437 N ARG A 29 -28.423 -4.927 -2.960 1.00 0.00 N ATOM 438 CA ARG A 29 -28.667 -3.653 -2.295 1.00 0.00 C ATOM 439 C ARG A 29 -27.490 -2.702 -2.495 1.00 0.00 C ATOM 440 O ARG A 29 -27.648 -1.482 -2.441 1.00 0.00 O ATOM 441 CB ARG A 29 -28.912 -3.871 -0.801 1.00 0.00 C ATOM 442 CG ARG A 29 -30.346 -4.251 -0.469 1.00 0.00 C ATOM 443 CD ARG A 29 -31.210 -3.021 -0.240 1.00 0.00 C ATOM 444 NE ARG A 29 -30.730 -2.215 0.879 1.00 0.00 N ATOM 445 CZ ARG A 29 -30.929 -2.534 2.153 1.00 0.00 C ATOM 446 NH1 ARG A 29 -31.596 -3.636 2.468 1.00 0.00 N ATOM 447 NH2 ARG A 29 -30.460 -1.749 3.115 1.00 0.00 N ATOM 0 H ARG A 29 -28.126 -5.678 -2.337 1.00 0.00 H new ATOM 0 HA ARG A 29 -29.555 -3.204 -2.739 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -28.245 -4.655 -0.442 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -28.652 -2.960 -0.262 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -30.764 -4.844 -1.282 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -30.360 -4.878 0.423 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -31.223 -2.414 -1.145 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -32.238 -3.330 -0.049 1.00 0.00 H new ATOM 0 HE ARG A 29 -30.214 -1.360 0.671 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -31.958 -4.241 1.731 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -31.747 -3.878 3.447 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -29.947 -0.901 2.876 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -30.613 -1.994 4.093 1.00 0.00 H new ATOM 461 N SER A 30 -26.310 -3.269 -2.724 1.00 0.00 N ATOM 462 CA SER A 30 -25.105 -2.473 -2.927 1.00 0.00 C ATOM 463 C SER A 30 -24.332 -2.960 -4.148 1.00 0.00 C ATOM 464 O SER A 30 -24.811 -3.803 -4.906 1.00 0.00 O ATOM 465 CB SER A 30 -24.213 -2.535 -1.686 1.00 0.00 C ATOM 466 OG SER A 30 -24.913 -2.102 -0.532 1.00 0.00 O ATOM 0 H SER A 30 -26.163 -4.277 -2.774 1.00 0.00 H new ATOM 0 HA SER A 30 -25.406 -1.439 -3.098 1.00 0.00 H new ATOM 0 HB2 SER A 30 -23.860 -3.556 -1.539 1.00 0.00 H new ATOM 0 HB3 SER A 30 -23.332 -1.911 -1.836 1.00 0.00 H new ATOM 0 HG SER A 30 -24.321 -2.153 0.248 1.00 0.00 H new ATOM 472 N PHE A 31 -23.131 -2.421 -4.333 1.00 0.00 N ATOM 473 CA PHE A 31 -22.290 -2.799 -5.463 1.00 0.00 C ATOM 474 C PHE A 31 -21.294 -3.884 -5.061 1.00 0.00 C ATOM 475 O PHE A 31 -20.995 -4.058 -3.881 1.00 0.00 O ATOM 476 CB PHE A 31 -21.541 -1.577 -5.999 1.00 0.00 C ATOM 477 CG PHE A 31 -20.801 -0.814 -4.938 1.00 0.00 C ATOM 478 CD1 PHE A 31 -19.518 -1.183 -4.568 1.00 0.00 C ATOM 479 CD2 PHE A 31 -21.389 0.273 -4.311 1.00 0.00 C ATOM 480 CE1 PHE A 31 -18.834 -0.483 -3.592 1.00 0.00 C ATOM 481 CE2 PHE A 31 -20.710 0.977 -3.335 1.00 0.00 C ATOM 482 CZ PHE A 31 -19.432 0.598 -2.974 1.00 0.00 C ATOM 0 H PHE A 31 -22.719 -1.722 -3.715 1.00 0.00 H new ATOM 0 HA PHE A 31 -22.935 -3.195 -6.248 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -20.834 -1.901 -6.763 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -22.252 -0.910 -6.486 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -19.047 -2.028 -5.048 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -22.389 0.573 -4.588 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -17.834 -0.781 -3.313 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -21.179 1.823 -2.855 1.00 0.00 H new ATOM 0 HZ PHE A 31 -18.901 1.146 -2.210 1.00 0.00 H new ATOM 492 N GLU A 32 -20.787 -4.609 -6.053 1.00 0.00 N ATOM 493 CA GLU A 32 -19.827 -5.678 -5.802 1.00 0.00 C ATOM 494 C GLU A 32 -18.604 -5.147 -5.060 1.00 0.00 C ATOM 495 O GLU A 32 -18.081 -4.081 -5.383 1.00 0.00 O ATOM 496 CB GLU A 32 -19.395 -6.325 -7.120 1.00 0.00 C ATOM 497 CG GLU A 32 -20.556 -6.670 -8.038 1.00 0.00 C ATOM 498 CD GLU A 32 -20.292 -7.906 -8.874 1.00 0.00 C ATOM 499 OE1 GLU A 32 -19.961 -8.959 -8.290 1.00 0.00 O ATOM 500 OE2 GLU A 32 -20.416 -7.821 -10.114 1.00 0.00 O ATOM 0 H GLU A 32 -21.024 -4.476 -7.036 1.00 0.00 H new ATOM 0 HA GLU A 32 -20.312 -6.429 -5.178 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -18.718 -5.649 -7.642 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -18.833 -7.233 -6.902 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -21.453 -6.826 -7.439 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -20.756 -5.826 -8.698 1.00 0.00 H new ATOM 507 N VAL A 33 -18.153 -5.900 -4.061 1.00 0.00 N ATOM 508 CA VAL A 33 -16.992 -5.507 -3.271 1.00 0.00 C ATOM 509 C VAL A 33 -16.187 -6.725 -2.834 1.00 0.00 C ATOM 510 O VAL A 33 -16.746 -7.790 -2.567 1.00 0.00 O ATOM 511 CB VAL A 33 -17.407 -4.705 -2.023 1.00 0.00 C ATOM 512 CG1 VAL A 33 -17.928 -3.332 -2.420 1.00 0.00 C ATOM 513 CG2 VAL A 33 -18.450 -5.469 -1.222 1.00 0.00 C ATOM 0 H VAL A 33 -18.574 -6.785 -3.780 1.00 0.00 H new ATOM 0 HA VAL A 33 -16.374 -4.876 -3.910 1.00 0.00 H new ATOM 0 HB VAL A 33 -16.529 -4.566 -1.393 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -18.216 -2.780 -1.526 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -17.147 -2.785 -2.948 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -18.795 -3.446 -3.071 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -18.732 -4.888 -0.344 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -19.330 -5.641 -1.841 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -18.036 -6.427 -0.906 1.00 0.00 H new ATOM 523 N CYS A 34 -14.870 -6.563 -2.762 1.00 0.00 N ATOM 524 CA CYS A 34 -13.986 -7.649 -2.357 1.00 0.00 C ATOM 525 C CYS A 34 -14.178 -7.984 -0.881 1.00 0.00 C ATOM 526 O CYS A 34 -13.685 -7.276 -0.002 1.00 0.00 O ATOM 527 CB CYS A 34 -12.527 -7.271 -2.620 1.00 0.00 C ATOM 528 SG CYS A 34 -12.037 -7.370 -4.372 1.00 0.00 S ATOM 0 H CYS A 34 -14.391 -5.689 -2.979 1.00 0.00 H new ATOM 0 HA CYS A 34 -14.238 -8.530 -2.947 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -12.356 -6.255 -2.263 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -11.882 -7.927 -2.036 1.00 0.00 H new ATOM 533 N VAL A 35 -14.897 -9.070 -0.615 1.00 0.00 N ATOM 534 CA VAL A 35 -15.153 -9.501 0.754 1.00 0.00 C ATOM 535 C VAL A 35 -14.115 -10.519 1.213 1.00 0.00 C ATOM 536 O VAL A 35 -13.540 -11.259 0.415 1.00 0.00 O ATOM 537 CB VAL A 35 -16.558 -10.118 0.895 1.00 0.00 C ATOM 538 CG1 VAL A 35 -17.629 -9.087 0.571 1.00 0.00 C ATOM 539 CG2 VAL A 35 -16.695 -11.340 0.000 1.00 0.00 C ATOM 0 H VAL A 35 -15.312 -9.667 -1.330 1.00 0.00 H new ATOM 0 HA VAL A 35 -15.089 -8.613 1.382 1.00 0.00 H new ATOM 0 HB VAL A 35 -16.694 -10.436 1.929 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -18.614 -9.541 0.676 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -17.543 -8.245 1.257 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -17.498 -8.736 -0.453 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -17.693 -11.763 0.112 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -16.539 -11.049 -1.039 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -15.951 -12.084 0.284 1.00 0.00 H new ATOM 549 N PRO A 36 -13.869 -10.560 2.531 1.00 0.00 N ATOM 550 CA PRO A 36 -12.900 -11.484 3.127 1.00 0.00 C ATOM 551 C PRO A 36 -13.371 -12.934 3.070 1.00 0.00 C ATOM 552 O PRO A 36 -14.509 -13.242 3.425 1.00 0.00 O ATOM 553 CB PRO A 36 -12.804 -11.010 4.579 1.00 0.00 C ATOM 554 CG PRO A 36 -14.105 -10.334 4.844 1.00 0.00 C ATOM 555 CD PRO A 36 -14.519 -9.708 3.541 1.00 0.00 C ATOM 0 HA PRO A 36 -11.948 -11.473 2.597 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.647 -11.847 5.259 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.967 -10.326 4.717 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -14.853 -11.048 5.189 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -14.001 -9.580 5.624 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -15.603 -9.702 3.424 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -14.185 -8.673 3.469 1.00 0.00 H new ATOM 563 N LYS A 37 -12.488 -13.820 2.622 1.00 0.00 N ATOM 564 CA LYS A 37 -12.812 -15.238 2.521 1.00 0.00 C ATOM 565 C LYS A 37 -13.046 -15.844 3.901 1.00 0.00 C ATOM 566 O LYS A 37 -12.327 -15.540 4.854 1.00 0.00 O ATOM 567 CB LYS A 37 -11.686 -15.990 1.807 1.00 0.00 C ATOM 568 CG LYS A 37 -11.451 -15.522 0.381 1.00 0.00 C ATOM 569 CD LYS A 37 -10.174 -16.109 -0.195 1.00 0.00 C ATOM 570 CE LYS A 37 -10.318 -17.599 -0.467 1.00 0.00 C ATOM 571 NZ LYS A 37 -9.036 -18.207 -0.919 1.00 0.00 N ATOM 0 H LYS A 37 -11.542 -13.581 2.323 1.00 0.00 H new ATOM 0 HA LYS A 37 -13.730 -15.334 1.942 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -10.764 -15.872 2.376 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.920 -17.054 1.797 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.298 -15.810 -0.242 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.395 -14.434 0.359 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.920 -15.592 -1.120 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.350 -15.943 0.499 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.659 -18.102 0.438 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.083 -17.757 -1.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.176 -19.223 -1.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -8.723 -17.745 -1.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.313 -18.079 -0.183 1.00 0.00 H new ATOM 585 N THR A 38 -14.055 -16.703 4.003 1.00 0.00 N ATOM 586 CA THR A 38 -14.383 -17.351 5.266 1.00 0.00 C ATOM 587 C THR A 38 -14.618 -18.845 5.074 1.00 0.00 C ATOM 588 O THR A 38 -14.894 -19.317 3.970 1.00 0.00 O ATOM 589 CB THR A 38 -15.635 -16.725 5.910 1.00 0.00 C ATOM 590 OG1 THR A 38 -16.528 -16.258 4.893 1.00 0.00 O ATOM 591 CG2 THR A 38 -15.253 -15.572 6.826 1.00 0.00 C ATOM 0 H THR A 38 -14.660 -16.966 3.225 1.00 0.00 H new ATOM 0 HA THR A 38 -13.530 -17.203 5.928 1.00 0.00 H new ATOM 0 HB THR A 38 -16.132 -17.491 6.505 1.00 0.00 H new ATOM 0 HG1 THR A 38 -17.322 -15.863 5.311 1.00 0.00 H new ATOM 0 HG21 THR A 38 -16.153 -15.146 7.269 1.00 0.00 H new ATOM 0 HG22 THR A 38 -14.597 -15.937 7.616 1.00 0.00 H new ATOM 0 HG23 THR A 38 -14.735 -14.806 6.250 1.00 0.00 H new ATOM 599 N PRO A 39 -14.507 -19.608 6.171 1.00 0.00 N ATOM 600 CA PRO A 39 -14.705 -21.061 6.148 1.00 0.00 C ATOM 601 C PRO A 39 -16.161 -21.444 5.909 1.00 0.00 C ATOM 602 O PRO A 39 -17.009 -20.584 5.667 1.00 0.00 O ATOM 603 CB PRO A 39 -14.258 -21.502 7.544 1.00 0.00 C ATOM 604 CG PRO A 39 -14.453 -20.299 8.401 1.00 0.00 C ATOM 605 CD PRO A 39 -14.181 -19.113 7.518 1.00 0.00 C ATOM 0 HA PRO A 39 -14.150 -21.535 5.338 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -14.851 -22.344 7.902 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -13.216 -21.823 7.543 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -15.467 -20.264 8.800 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -13.775 -20.314 9.254 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -14.799 -18.258 7.792 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -13.142 -18.791 7.587 1.00 0.00 H new ATOM 613 N LYS A 40 -16.446 -22.740 5.978 1.00 0.00 N ATOM 614 CA LYS A 40 -17.801 -23.238 5.770 1.00 0.00 C ATOM 615 C LYS A 40 -18.335 -23.903 7.035 1.00 0.00 C ATOM 616 O LYS A 40 -17.780 -24.895 7.509 1.00 0.00 O ATOM 617 CB LYS A 40 -17.828 -24.232 4.607 1.00 0.00 C ATOM 618 CG LYS A 40 -19.200 -24.389 3.974 1.00 0.00 C ATOM 619 CD LYS A 40 -20.103 -25.277 4.813 1.00 0.00 C ATOM 620 CE LYS A 40 -21.214 -25.893 3.976 1.00 0.00 C ATOM 621 NZ LYS A 40 -22.374 -26.306 4.812 1.00 0.00 N ATOM 0 H LYS A 40 -15.756 -23.465 6.176 1.00 0.00 H new ATOM 0 HA LYS A 40 -18.441 -22.389 5.529 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -17.120 -23.906 3.845 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -17.488 -25.204 4.963 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -19.661 -23.409 3.855 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -19.095 -24.815 2.976 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -19.511 -26.068 5.273 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -20.538 -24.693 5.624 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -21.544 -25.175 3.226 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -20.827 -26.759 3.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -23.109 -26.721 4.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -22.064 -27.011 5.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -22.760 -25.475 5.305 1.00 0.00 H new ATOM 635 N THR A 41 -19.417 -23.353 7.576 1.00 0.00 N ATOM 636 CA THR A 41 -20.026 -23.893 8.785 1.00 0.00 C ATOM 637 C THR A 41 -20.623 -25.272 8.530 1.00 0.00 C ATOM 638 O THR A 41 -20.066 -26.288 8.948 1.00 0.00 O ATOM 639 CB THR A 41 -21.128 -22.961 9.324 1.00 0.00 C ATOM 640 OG1 THR A 41 -22.044 -22.628 8.275 1.00 0.00 O ATOM 641 CG2 THR A 41 -20.526 -21.689 9.901 1.00 0.00 C ATOM 0 H THR A 41 -19.890 -22.533 7.196 1.00 0.00 H new ATOM 0 HA THR A 41 -19.234 -23.974 9.529 1.00 0.00 H new ATOM 0 HB THR A 41 -21.660 -23.485 10.118 1.00 0.00 H new ATOM 0 HG1 THR A 41 -22.742 -22.037 8.626 1.00 0.00 H new ATOM 0 HG21 THR A 41 -21.323 -21.047 10.275 1.00 0.00 H new ATOM 0 HG22 THR A 41 -19.851 -21.944 10.718 1.00 0.00 H new ATOM 0 HG23 THR A 41 -19.972 -21.164 9.123 1.00 0.00 H new TER 649 THR A 41