USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=11 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 NoAdj-H: A 34 HIS HE2 : A 34 HIS NE2 : A 42 ZNZN :(H bumps) USER MOD Set 1.1: A 33 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.142) USER MOD Set 1.2: A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl -160:sc= -0.172 (180deg=-0.676) USER MOD Single : A 1 MET N :NH3+ -146:sc= 0.0144 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc=-0.00757 X(o=-0.0076,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -1.84 K(o=-1.8,f=-3.3!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 159:sc= -0.0175 (180deg=-0.246) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -0.27 K(o=-0.27,f=-1!) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0095 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.0178 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.851 -2.728 9.902 1.00 0.00 N ATOM 2 CA MET A 1 14.851 -1.783 10.462 1.00 0.00 C ATOM 3 C MET A 1 14.573 -0.353 10.009 1.00 0.00 C ATOM 4 O MET A 1 13.635 -0.102 9.253 1.00 0.00 O ATOM 5 CB MET A 1 16.245 -2.222 10.006 1.00 0.00 C ATOM 6 CG MET A 1 17.284 -2.197 11.115 1.00 0.00 C ATOM 7 SD MET A 1 18.904 -2.763 10.562 1.00 0.00 S ATOM 8 CE MET A 1 18.539 -4.463 10.130 1.00 0.00 C ATOM 0 H1 MET A 1 13.669 -3.488 10.588 1.00 0.00 H new ATOM 0 H2 MET A 1 12.965 -2.220 9.706 1.00 0.00 H new ATOM 0 H3 MET A 1 14.217 -3.138 9.019 1.00 0.00 H new ATOM 0 HA MET A 1 14.789 -1.799 11.550 1.00 0.00 H new ATOM 0 HB2 MET A 1 16.184 -3.232 9.599 1.00 0.00 H new ATOM 0 HB3 MET A 1 16.575 -1.572 9.196 1.00 0.00 H new ATOM 0 HG2 MET A 1 17.371 -1.182 11.503 1.00 0.00 H new ATOM 0 HG3 MET A 1 16.946 -2.825 11.939 1.00 0.00 H new ATOM 0 HE1 MET A 1 19.463 -5.041 10.114 1.00 0.00 H new ATOM 0 HE2 MET A 1 17.859 -4.888 10.868 1.00 0.00 H new ATOM 0 HE3 MET A 1 18.073 -4.496 9.145 1.00 0.00 H new ATOM 20 N ASP A 2 15.395 0.582 10.476 1.00 0.00 N ATOM 21 CA ASP A 2 15.237 1.986 10.119 1.00 0.00 C ATOM 22 C ASP A 2 15.431 2.192 8.621 1.00 0.00 C ATOM 23 O ASP A 2 14.724 2.981 7.995 1.00 0.00 O ATOM 24 CB ASP A 2 16.232 2.848 10.897 1.00 0.00 C ATOM 25 CG ASP A 2 15.989 2.805 12.393 1.00 0.00 C ATOM 26 OD1 ASP A 2 14.814 2.914 12.806 1.00 0.00 O ATOM 27 OD2 ASP A 2 16.970 2.662 13.151 1.00 0.00 O ATOM 0 H ASP A 2 16.177 0.392 11.103 1.00 0.00 H new ATOM 0 HA ASP A 2 14.223 2.289 10.381 1.00 0.00 H new ATOM 0 HB2 ASP A 2 17.246 2.507 10.687 1.00 0.00 H new ATOM 0 HB3 ASP A 2 16.164 3.879 10.550 1.00 0.00 H new ATOM 32 N LYS A 3 16.393 1.474 8.054 1.00 0.00 N ATOM 33 CA LYS A 3 16.682 1.573 6.629 1.00 0.00 C ATOM 34 C LYS A 3 15.758 0.662 5.826 1.00 0.00 C ATOM 35 O LYS A 3 15.895 -0.560 5.857 1.00 0.00 O ATOM 36 CB LYS A 3 18.142 1.207 6.356 1.00 0.00 C ATOM 37 CG LYS A 3 19.129 2.278 6.793 1.00 0.00 C ATOM 38 CD LYS A 3 20.480 2.098 6.119 1.00 0.00 C ATOM 39 CE LYS A 3 21.357 3.328 6.293 1.00 0.00 C ATOM 40 NZ LYS A 3 22.073 3.321 7.598 1.00 0.00 N ATOM 0 H LYS A 3 16.986 0.816 8.560 1.00 0.00 H new ATOM 0 HA LYS A 3 16.510 2.603 6.318 1.00 0.00 H new ATOM 0 HB2 LYS A 3 18.377 0.276 6.871 1.00 0.00 H new ATOM 0 HB3 LYS A 3 18.268 1.022 5.289 1.00 0.00 H new ATOM 0 HG2 LYS A 3 18.729 3.263 6.552 1.00 0.00 H new ATOM 0 HG3 LYS A 3 19.253 2.240 7.875 1.00 0.00 H new ATOM 0 HD2 LYS A 3 20.984 1.228 6.539 1.00 0.00 H new ATOM 0 HD3 LYS A 3 20.335 1.901 5.057 1.00 0.00 H new ATOM 0 HE2 LYS A 3 22.083 3.374 5.481 1.00 0.00 H new ATOM 0 HE3 LYS A 3 20.742 4.225 6.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 22.659 4.176 7.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 21.381 3.303 8.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 22.680 2.478 7.656 1.00 0.00 H new ATOM 54 N ILE A 4 14.815 1.267 5.110 1.00 0.00 N ATOM 55 CA ILE A 4 13.865 0.510 4.301 1.00 0.00 C ATOM 56 C ILE A 4 13.854 1.003 2.859 1.00 0.00 C ATOM 57 O ILE A 4 13.563 2.170 2.594 1.00 0.00 O ATOM 58 CB ILE A 4 12.422 0.587 4.863 1.00 0.00 C ATOM 59 CG1 ILE A 4 12.362 1.464 6.118 1.00 0.00 C ATOM 60 CG2 ILE A 4 11.893 -0.806 5.163 1.00 0.00 C ATOM 61 CD1 ILE A 4 10.958 1.900 6.478 1.00 0.00 C ATOM 0 H ILE A 4 14.688 2.278 5.073 1.00 0.00 H new ATOM 0 HA ILE A 4 14.199 -0.527 4.335 1.00 0.00 H new ATOM 0 HB ILE A 4 11.790 1.045 4.102 1.00 0.00 H new ATOM 0 HG12 ILE A 4 12.791 0.916 6.957 1.00 0.00 H new ATOM 0 HG13 ILE A 4 12.981 2.348 5.965 1.00 0.00 H new ATOM 0 HG21 ILE A 4 10.879 -0.733 5.557 1.00 0.00 H new ATOM 0 HG22 ILE A 4 11.885 -1.397 4.247 1.00 0.00 H new ATOM 0 HG23 ILE A 4 12.535 -1.288 5.901 1.00 0.00 H new ATOM 0 HD11 ILE A 4 10.988 2.518 7.376 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.534 2.476 5.655 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.340 1.021 6.663 1.00 0.00 H new ATOM 73 N ASN A 5 14.158 0.106 1.929 1.00 0.00 N ATOM 74 CA ASN A 5 14.164 0.450 0.514 1.00 0.00 C ATOM 75 C ASN A 5 12.741 0.425 -0.035 1.00 0.00 C ATOM 76 O ASN A 5 11.958 -0.457 0.307 1.00 0.00 O ATOM 77 CB ASN A 5 15.048 -0.523 -0.269 1.00 0.00 C ATOM 78 CG ASN A 5 16.509 -0.423 0.125 1.00 0.00 C ATOM 79 OD1 ASN A 5 17.094 -1.382 0.628 1.00 0.00 O ATOM 80 ND2 ASN A 5 17.104 0.741 -0.103 1.00 0.00 N ATOM 0 H ASN A 5 14.403 -0.864 2.129 1.00 0.00 H new ATOM 0 HA ASN A 5 14.570 1.455 0.401 1.00 0.00 H new ATOM 0 HB2 ASN A 5 14.699 -1.542 -0.102 1.00 0.00 H new ATOM 0 HB3 ASN A 5 14.948 -0.323 -1.336 1.00 0.00 H new ATOM 0 HD21 ASN A 5 18.086 0.868 0.141 1.00 0.00 H new ATOM 0 HD22 ASN A 5 16.579 1.509 -0.522 1.00 0.00 H new ATOM 87 N PRO A 6 12.382 1.393 -0.897 1.00 0.00 N ATOM 88 CA PRO A 6 11.039 1.471 -1.479 1.00 0.00 C ATOM 89 C PRO A 6 10.503 0.113 -1.928 1.00 0.00 C ATOM 90 O PRO A 6 9.291 -0.089 -2.008 1.00 0.00 O ATOM 91 CB PRO A 6 11.243 2.393 -2.679 1.00 0.00 C ATOM 92 CG PRO A 6 12.352 3.299 -2.267 1.00 0.00 C ATOM 93 CD PRO A 6 13.250 2.490 -1.368 1.00 0.00 C ATOM 0 HA PRO A 6 10.302 1.828 -0.759 1.00 0.00 H new ATOM 0 HB2 PRO A 6 11.503 1.828 -3.574 1.00 0.00 H new ATOM 0 HB3 PRO A 6 10.337 2.953 -2.908 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.899 3.663 -3.136 1.00 0.00 H new ATOM 0 HG3 PRO A 6 11.965 4.174 -1.744 1.00 0.00 H new ATOM 0 HD2 PRO A 6 14.118 2.110 -1.907 1.00 0.00 H new ATOM 0 HD3 PRO A 6 13.627 3.087 -0.537 1.00 0.00 H new ATOM 101 N ASP A 7 11.408 -0.813 -2.223 1.00 0.00 N ATOM 102 CA ASP A 7 11.021 -2.148 -2.664 1.00 0.00 C ATOM 103 C ASP A 7 10.317 -2.926 -1.552 1.00 0.00 C ATOM 104 O ASP A 7 9.600 -3.890 -1.822 1.00 0.00 O ATOM 105 CB ASP A 7 12.252 -2.921 -3.144 1.00 0.00 C ATOM 106 CG ASP A 7 12.311 -3.033 -4.655 1.00 0.00 C ATOM 107 OD1 ASP A 7 12.704 -4.107 -5.156 1.00 0.00 O ATOM 108 OD2 ASP A 7 11.964 -2.046 -5.338 1.00 0.00 O ATOM 0 H ASP A 7 12.415 -0.664 -2.165 1.00 0.00 H new ATOM 0 HA ASP A 7 10.319 -2.035 -3.490 1.00 0.00 H new ATOM 0 HB2 ASP A 7 13.153 -2.424 -2.784 1.00 0.00 H new ATOM 0 HB3 ASP A 7 12.243 -3.920 -2.708 1.00 0.00 H new ATOM 113 N TRP A 8 10.524 -2.515 -0.300 1.00 0.00 N ATOM 114 CA TRP A 8 9.902 -3.199 0.830 1.00 0.00 C ATOM 115 C TRP A 8 8.385 -3.030 0.804 1.00 0.00 C ATOM 116 O TRP A 8 7.640 -4.008 0.874 1.00 0.00 O ATOM 117 CB TRP A 8 10.481 -2.693 2.165 1.00 0.00 C ATOM 118 CG TRP A 8 9.788 -1.487 2.736 1.00 0.00 C ATOM 119 CD1 TRP A 8 10.111 -0.174 2.540 1.00 0.00 C ATOM 120 CD2 TRP A 8 8.655 -1.491 3.612 1.00 0.00 C ATOM 121 NE1 TRP A 8 9.244 0.635 3.234 1.00 0.00 N ATOM 122 CE2 TRP A 8 8.342 -0.150 3.900 1.00 0.00 C ATOM 123 CE3 TRP A 8 7.874 -2.501 4.177 1.00 0.00 C ATOM 124 CZ2 TRP A 8 7.281 0.205 4.730 1.00 0.00 C ATOM 125 CZ3 TRP A 8 6.823 -2.148 5.000 1.00 0.00 C ATOM 126 CH2 TRP A 8 6.534 -0.805 5.269 1.00 0.00 C ATOM 0 H TRP A 8 11.111 -1.721 -0.046 1.00 0.00 H new ATOM 0 HA TRP A 8 10.127 -4.262 0.742 1.00 0.00 H new ATOM 0 HB2 TRP A 8 10.434 -3.501 2.895 1.00 0.00 H new ATOM 0 HB3 TRP A 8 11.535 -2.455 2.021 1.00 0.00 H new ATOM 0 HD1 TRP A 8 10.929 0.177 1.928 1.00 0.00 H new ATOM 0 HE1 TRP A 8 9.269 1.655 3.250 1.00 0.00 H new ATOM 0 HE3 TRP A 8 8.088 -3.540 3.974 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.057 1.240 4.940 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.213 -2.921 5.444 1.00 0.00 H new ATOM 0 HH2 TRP A 8 5.704 -0.562 5.916 1.00 0.00 H new ATOM 137 N ALA A 9 7.933 -1.787 0.695 1.00 0.00 N ATOM 138 CA ALA A 9 6.508 -1.499 0.658 1.00 0.00 C ATOM 139 C ALA A 9 5.857 -2.133 -0.565 1.00 0.00 C ATOM 140 O ALA A 9 4.746 -2.658 -0.493 1.00 0.00 O ATOM 141 CB ALA A 9 6.275 0.004 0.672 1.00 0.00 C ATOM 0 H ALA A 9 8.533 -0.965 0.631 1.00 0.00 H new ATOM 0 HA ALA A 9 6.046 -1.931 1.546 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.204 0.206 0.644 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.701 0.430 1.580 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.752 0.454 -0.198 1.00 0.00 H new ATOM 147 N LYS A 10 6.560 -2.086 -1.688 1.00 0.00 N ATOM 148 CA LYS A 10 6.050 -2.659 -2.927 1.00 0.00 C ATOM 149 C LYS A 10 5.967 -4.181 -2.841 1.00 0.00 C ATOM 150 O LYS A 10 5.335 -4.822 -3.681 1.00 0.00 O ATOM 151 CB LYS A 10 6.929 -2.250 -4.110 1.00 0.00 C ATOM 152 CG LYS A 10 6.190 -2.242 -5.440 1.00 0.00 C ATOM 153 CD LYS A 10 6.937 -3.031 -6.502 1.00 0.00 C ATOM 154 CE LYS A 10 8.008 -2.185 -7.174 1.00 0.00 C ATOM 155 NZ LYS A 10 8.835 -2.983 -8.121 1.00 0.00 N ATOM 0 H LYS A 10 7.483 -1.658 -1.767 1.00 0.00 H new ATOM 0 HA LYS A 10 5.043 -2.270 -3.081 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.336 -1.256 -3.924 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.775 -2.934 -4.177 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.194 -2.665 -5.306 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.057 -1.214 -5.776 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.397 -3.909 -6.048 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.233 -3.391 -7.252 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.536 -1.361 -7.710 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.652 -1.744 -6.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.552 -2.369 -8.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.306 -3.754 -7.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.225 -3.384 -8.862 1.00 0.00 H new ATOM 169 N ASP A 11 6.603 -4.759 -1.824 1.00 0.00 N ATOM 170 CA ASP A 11 6.583 -6.205 -1.645 1.00 0.00 C ATOM 171 C ASP A 11 5.558 -6.615 -0.588 1.00 0.00 C ATOM 172 O ASP A 11 5.327 -7.803 -0.365 1.00 0.00 O ATOM 173 CB ASP A 11 7.973 -6.711 -1.252 1.00 0.00 C ATOM 174 CG ASP A 11 8.648 -7.475 -2.373 1.00 0.00 C ATOM 175 OD1 ASP A 11 8.325 -8.669 -2.556 1.00 0.00 O ATOM 176 OD2 ASP A 11 9.499 -6.882 -3.069 1.00 0.00 O ATOM 0 H ASP A 11 7.134 -4.251 -1.117 1.00 0.00 H new ATOM 0 HA ASP A 11 6.294 -6.657 -2.594 1.00 0.00 H new ATOM 0 HB2 ASP A 11 8.597 -5.865 -0.966 1.00 0.00 H new ATOM 0 HB3 ASP A 11 7.888 -7.355 -0.377 1.00 0.00 H new ATOM 181 N ILE A 12 4.948 -5.626 0.060 1.00 0.00 N ATOM 182 CA ILE A 12 3.951 -5.886 1.088 1.00 0.00 C ATOM 183 C ILE A 12 2.635 -5.178 0.757 1.00 0.00 C ATOM 184 O ILE A 12 2.584 -3.951 0.686 1.00 0.00 O ATOM 185 CB ILE A 12 4.461 -5.431 2.472 1.00 0.00 C ATOM 186 CG1 ILE A 12 5.637 -6.306 2.917 1.00 0.00 C ATOM 187 CG2 ILE A 12 3.346 -5.471 3.508 1.00 0.00 C ATOM 188 CD1 ILE A 12 6.936 -5.545 3.059 1.00 0.00 C ATOM 0 H ILE A 12 5.129 -4.637 -0.111 1.00 0.00 H new ATOM 0 HA ILE A 12 3.772 -6.961 1.118 1.00 0.00 H new ATOM 0 HB ILE A 12 4.802 -4.399 2.386 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.392 -6.772 3.871 1.00 0.00 H new ATOM 0 HG13 ILE A 12 5.774 -7.111 2.195 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.734 -5.145 4.473 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.538 -4.807 3.199 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.966 -6.489 3.594 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.724 -6.227 3.377 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.204 -5.101 2.100 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.817 -4.757 3.803 1.00 0.00 H new ATOM 200 N PRO A 13 1.549 -5.945 0.542 1.00 0.00 N ATOM 201 CA PRO A 13 0.236 -5.380 0.211 1.00 0.00 C ATOM 202 C PRO A 13 -0.404 -4.649 1.384 1.00 0.00 C ATOM 203 O PRO A 13 -0.488 -5.177 2.492 1.00 0.00 O ATOM 204 CB PRO A 13 -0.595 -6.607 -0.168 1.00 0.00 C ATOM 205 CG PRO A 13 0.046 -7.738 0.556 1.00 0.00 C ATOM 206 CD PRO A 13 1.515 -7.421 0.597 1.00 0.00 C ATOM 0 HA PRO A 13 0.308 -4.633 -0.579 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.637 -6.487 0.129 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.588 -6.772 -1.245 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.360 -7.838 1.563 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.136 -8.683 0.044 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.983 -7.800 1.506 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.046 -7.867 -0.244 1.00 0.00 H new ATOM 214 N CYS A 14 -0.863 -3.432 1.122 1.00 0.00 N ATOM 215 CA CYS A 14 -1.513 -2.614 2.137 1.00 0.00 C ATOM 216 C CYS A 14 -2.823 -3.251 2.582 1.00 0.00 C ATOM 217 O CYS A 14 -3.595 -3.737 1.757 1.00 0.00 O ATOM 218 CB CYS A 14 -1.776 -1.205 1.608 1.00 0.00 C ATOM 219 SG CYS A 14 -2.429 -0.068 2.852 1.00 0.00 S ATOM 0 H CYS A 14 -0.796 -2.987 0.207 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.844 -2.548 2.995 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.847 -0.798 1.209 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.480 -1.264 0.778 1.00 0.00 H new ATOM 224 N ARG A 15 -3.072 -3.249 3.888 1.00 0.00 N ATOM 225 CA ARG A 15 -4.296 -3.835 4.426 1.00 0.00 C ATOM 226 C ARG A 15 -5.524 -3.252 3.728 1.00 0.00 C ATOM 227 O ARG A 15 -6.580 -3.877 3.688 1.00 0.00 O ATOM 228 CB ARG A 15 -4.385 -3.587 5.934 1.00 0.00 C ATOM 229 CG ARG A 15 -3.157 -4.047 6.703 1.00 0.00 C ATOM 230 CD ARG A 15 -3.327 -3.851 8.202 1.00 0.00 C ATOM 231 NE ARG A 15 -2.352 -2.906 8.745 1.00 0.00 N ATOM 232 CZ ARG A 15 -2.520 -1.585 8.752 1.00 0.00 C ATOM 233 NH1 ARG A 15 -3.619 -1.043 8.242 1.00 0.00 N ATOM 234 NH2 ARG A 15 -1.584 -0.802 9.271 1.00 0.00 N ATOM 0 H ARG A 15 -2.448 -2.851 4.590 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.270 -4.909 4.244 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.535 -2.522 6.110 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.262 -4.101 6.327 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.969 -5.100 6.492 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.284 -3.492 6.360 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.335 -3.491 8.409 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.222 -4.811 8.707 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.491 -3.281 9.143 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.343 -1.639 7.841 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.740 -0.030 8.251 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.737 -1.212 9.664 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.711 0.210 9.277 1.00 0.00 H new ATOM 248 N ASN A 16 -5.370 -2.060 3.161 1.00 0.00 N ATOM 249 CA ASN A 16 -6.459 -1.408 2.444 1.00 0.00 C ATOM 250 C ASN A 16 -6.888 -2.256 1.257 1.00 0.00 C ATOM 251 O ASN A 16 -8.052 -2.609 1.124 1.00 0.00 O ATOM 252 CB ASN A 16 -6.026 -0.023 1.960 1.00 0.00 C ATOM 253 CG ASN A 16 -6.546 1.089 2.845 1.00 0.00 C ATOM 254 OD1 ASN A 16 -7.521 1.763 2.510 1.00 0.00 O ATOM 255 ND2 ASN A 16 -5.896 1.289 3.981 1.00 0.00 N ATOM 0 H ASN A 16 -4.501 -1.526 3.184 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.302 -1.296 3.126 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.937 0.023 1.926 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.383 0.130 0.942 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.198 2.025 4.619 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.093 0.707 4.218 1.00 0.00 H new ATOM 262 N ILE A 17 -5.930 -2.577 0.400 1.00 0.00 N ATOM 263 CA ILE A 17 -6.198 -3.393 -0.782 1.00 0.00 C ATOM 264 C ILE A 17 -6.524 -4.829 -0.387 1.00 0.00 C ATOM 265 O ILE A 17 -7.238 -5.536 -1.098 1.00 0.00 O ATOM 266 CB ILE A 17 -4.996 -3.421 -1.751 1.00 0.00 C ATOM 267 CG1 ILE A 17 -4.295 -2.060 -1.802 1.00 0.00 C ATOM 268 CG2 ILE A 17 -5.451 -3.833 -3.141 1.00 0.00 C ATOM 269 CD1 ILE A 17 -5.227 -0.909 -2.100 1.00 0.00 C ATOM 0 H ILE A 17 -4.957 -2.286 0.499 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.050 -2.935 -1.284 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.280 -4.155 -1.381 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.802 -1.879 -0.847 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.515 -2.091 -2.563 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.594 -3.849 -3.815 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.897 -4.827 -3.098 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -6.188 -3.120 -3.509 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -4.660 0.022 -2.120 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.701 -1.066 -3.069 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.993 -0.851 -1.326 1.00 0.00 H new ATOM 281 N THR A 18 -5.978 -5.259 0.743 1.00 0.00 N ATOM 282 CA THR A 18 -6.189 -6.618 1.232 1.00 0.00 C ATOM 283 C THR A 18 -7.553 -6.780 1.910 1.00 0.00 C ATOM 284 O THR A 18 -8.230 -7.791 1.724 1.00 0.00 O ATOM 285 CB THR A 18 -5.064 -6.997 2.204 1.00 0.00 C ATOM 286 OG1 THR A 18 -3.895 -7.366 1.493 1.00 0.00 O ATOM 287 CG2 THR A 18 -5.413 -8.141 3.132 1.00 0.00 C ATOM 0 H THR A 18 -5.383 -4.685 1.341 1.00 0.00 H new ATOM 0 HA THR A 18 -6.174 -7.288 0.373 1.00 0.00 H new ATOM 0 HB THR A 18 -4.903 -6.105 2.810 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.187 -7.603 2.128 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.567 -8.349 3.787 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.280 -7.870 3.734 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.643 -9.029 2.544 1.00 0.00 H new ATOM 295 N ILE A 19 -7.939 -5.795 2.714 1.00 0.00 N ATOM 296 CA ILE A 19 -9.206 -5.847 3.437 1.00 0.00 C ATOM 297 C ILE A 19 -10.309 -5.082 2.708 1.00 0.00 C ATOM 298 O ILE A 19 -11.388 -5.617 2.453 1.00 0.00 O ATOM 299 CB ILE A 19 -9.037 -5.282 4.872 1.00 0.00 C ATOM 300 CG1 ILE A 19 -8.383 -6.327 5.775 1.00 0.00 C ATOM 301 CG2 ILE A 19 -10.368 -4.834 5.469 1.00 0.00 C ATOM 302 CD1 ILE A 19 -6.910 -6.082 6.021 1.00 0.00 C ATOM 0 H ILE A 19 -7.393 -4.950 2.882 1.00 0.00 H new ATOM 0 HA ILE A 19 -9.502 -6.894 3.492 1.00 0.00 H new ATOM 0 HB ILE A 19 -8.394 -4.405 4.805 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -8.904 -6.344 6.732 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -8.508 -7.312 5.326 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -10.204 -4.445 6.474 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -10.802 -4.053 4.845 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -11.050 -5.683 5.515 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.515 -6.863 6.670 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.376 -6.094 5.071 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.777 -5.112 6.499 1.00 0.00 H new ATOM 314 N TYR A 20 -10.039 -3.822 2.403 1.00 0.00 N ATOM 315 CA TYR A 20 -11.012 -2.966 1.736 1.00 0.00 C ATOM 316 C TYR A 20 -10.970 -3.127 0.218 1.00 0.00 C ATOM 317 O TYR A 20 -11.854 -2.636 -0.485 1.00 0.00 O ATOM 318 CB TYR A 20 -10.743 -1.502 2.095 1.00 0.00 C ATOM 319 CG TYR A 20 -10.422 -1.273 3.557 1.00 0.00 C ATOM 320 CD1 TYR A 20 -11.093 -1.971 4.554 1.00 0.00 C ATOM 321 CD2 TYR A 20 -9.449 -0.356 3.941 1.00 0.00 C ATOM 322 CE1 TYR A 20 -10.805 -1.761 5.890 1.00 0.00 C ATOM 323 CE2 TYR A 20 -9.155 -0.143 5.274 1.00 0.00 C ATOM 324 CZ TYR A 20 -9.836 -0.847 6.245 1.00 0.00 C ATOM 325 OH TYR A 20 -9.546 -0.638 7.574 1.00 0.00 O ATOM 0 H TYR A 20 -9.150 -3.366 2.607 1.00 0.00 H new ATOM 0 HA TYR A 20 -12.002 -3.266 2.079 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -9.913 -1.137 1.490 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.617 -0.907 1.828 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -11.852 -2.689 4.281 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -8.914 0.199 3.184 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -11.337 -2.311 6.652 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.395 0.572 5.554 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.839 0.036 7.652 1.00 0.00 H new ATOM 335 N GLY A 21 -9.937 -3.789 -0.289 1.00 0.00 N ATOM 336 CA GLY A 21 -9.810 -3.958 -1.724 1.00 0.00 C ATOM 337 C GLY A 21 -9.471 -2.651 -2.420 1.00 0.00 C ATOM 338 O GLY A 21 -9.442 -2.582 -3.649 1.00 0.00 O ATOM 0 H GLY A 21 -9.190 -4.209 0.263 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.034 -4.694 -1.936 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -10.743 -4.353 -2.127 1.00 0.00 H new ATOM 342 N TYR A 22 -9.221 -1.608 -1.626 1.00 0.00 N ATOM 343 CA TYR A 22 -8.891 -0.293 -2.157 1.00 0.00 C ATOM 344 C TYR A 22 -8.196 0.552 -1.095 1.00 0.00 C ATOM 345 O TYR A 22 -8.534 0.474 0.086 1.00 0.00 O ATOM 346 CB TYR A 22 -10.166 0.422 -2.618 1.00 0.00 C ATOM 347 CG TYR A 22 -10.965 1.007 -1.470 1.00 0.00 C ATOM 348 CD1 TYR A 22 -12.037 0.317 -0.919 1.00 0.00 C ATOM 349 CD2 TYR A 22 -10.627 2.240 -0.924 1.00 0.00 C ATOM 350 CE1 TYR A 22 -12.753 0.841 0.141 1.00 0.00 C ATOM 351 CE2 TYR A 22 -11.338 2.771 0.135 1.00 0.00 C ATOM 352 CZ TYR A 22 -12.399 2.067 0.664 1.00 0.00 C ATOM 353 OH TYR A 22 -13.109 2.592 1.720 1.00 0.00 O ATOM 0 H TYR A 22 -9.242 -1.654 -0.607 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.219 -0.424 -3.005 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -9.898 1.220 -3.311 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -10.792 -0.281 -3.168 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -12.316 -0.644 -1.325 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.795 2.792 -1.335 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -13.585 0.293 0.557 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -11.064 3.732 0.546 1.00 0.00 H new ATOM 0 HH TYR A 22 -12.730 3.461 1.969 1.00 0.00 H new ATOM 363 N CYS A 23 -7.248 1.380 -1.515 1.00 0.00 N ATOM 364 CA CYS A 23 -6.549 2.250 -0.582 1.00 0.00 C ATOM 365 C CYS A 23 -6.730 3.712 -0.971 1.00 0.00 C ATOM 366 O CYS A 23 -5.845 4.318 -1.575 1.00 0.00 O ATOM 367 CB CYS A 23 -5.062 1.918 -0.514 1.00 0.00 C ATOM 368 SG CYS A 23 -4.186 2.826 0.781 1.00 0.00 S ATOM 0 H CYS A 23 -6.949 1.466 -2.486 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.984 2.084 0.404 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.943 0.848 -0.342 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.603 2.139 -1.478 1.00 0.00 H new ATOM 373 N LYS A 24 -7.880 4.278 -0.618 1.00 0.00 N ATOM 374 CA LYS A 24 -8.166 5.674 -0.929 1.00 0.00 C ATOM 375 C LYS A 24 -7.086 6.588 -0.356 1.00 0.00 C ATOM 376 O LYS A 24 -6.908 7.717 -0.812 1.00 0.00 O ATOM 377 CB LYS A 24 -9.536 6.072 -0.375 1.00 0.00 C ATOM 378 CG LYS A 24 -10.062 7.382 -0.940 1.00 0.00 C ATOM 379 CD LYS A 24 -11.016 8.061 0.028 1.00 0.00 C ATOM 380 CE LYS A 24 -12.160 8.744 -0.704 1.00 0.00 C ATOM 381 NZ LYS A 24 -13.086 7.760 -1.330 1.00 0.00 N ATOM 0 H LYS A 24 -8.626 3.794 -0.119 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.176 5.786 -2.013 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -10.251 5.279 -0.592 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -9.470 6.154 0.710 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.227 8.048 -1.157 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -10.573 7.194 -1.884 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -11.417 7.323 0.723 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.472 8.796 0.621 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -12.715 9.371 -0.006 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.757 9.403 -1.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -14.007 8.211 -1.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -12.687 7.433 -2.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -13.212 6.948 -0.693 1.00 0.00 H new ATOM 395 N LYS A 25 -6.366 6.089 0.646 1.00 0.00 N ATOM 396 CA LYS A 25 -5.301 6.855 1.280 1.00 0.00 C ATOM 397 C LYS A 25 -3.973 6.675 0.545 1.00 0.00 C ATOM 398 O LYS A 25 -2.963 7.266 0.925 1.00 0.00 O ATOM 399 CB LYS A 25 -5.143 6.439 2.745 1.00 0.00 C ATOM 400 CG LYS A 25 -6.454 6.052 3.420 1.00 0.00 C ATOM 401 CD LYS A 25 -7.412 7.231 3.491 1.00 0.00 C ATOM 402 CE LYS A 25 -7.198 8.051 4.752 1.00 0.00 C ATOM 403 NZ LYS A 25 -7.158 9.512 4.464 1.00 0.00 N ATOM 0 H LYS A 25 -6.503 5.156 1.035 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.578 7.908 1.233 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.454 5.596 2.801 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.689 7.260 3.299 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.921 5.235 2.870 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.252 5.684 4.426 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.274 7.866 2.616 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.439 6.868 3.462 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.999 7.842 5.461 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.265 7.749 5.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.010 10.037 5.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.378 9.715 3.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.058 9.806 4.034 1.00 0.00 H new ATOM 417 N GLU A 26 -3.975 5.859 -0.511 1.00 0.00 N ATOM 418 CA GLU A 26 -2.762 5.620 -1.287 1.00 0.00 C ATOM 419 C GLU A 26 -2.154 6.943 -1.746 1.00 0.00 C ATOM 420 O GLU A 26 -0.933 7.101 -1.774 1.00 0.00 O ATOM 421 CB GLU A 26 -3.065 4.718 -2.490 1.00 0.00 C ATOM 422 CG GLU A 26 -1.906 4.574 -3.466 1.00 0.00 C ATOM 423 CD GLU A 26 -2.365 4.237 -4.871 1.00 0.00 C ATOM 424 OE1 GLU A 26 -3.339 3.467 -5.009 1.00 0.00 O ATOM 425 OE2 GLU A 26 -1.752 4.744 -5.834 1.00 0.00 O ATOM 0 H GLU A 26 -4.798 5.357 -0.845 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.037 5.112 -0.651 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.346 3.729 -2.127 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -3.927 5.119 -3.023 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.336 5.503 -3.487 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -1.232 3.794 -3.111 1.00 0.00 H new ATOM 432 N LYS A 27 -3.015 7.899 -2.087 1.00 0.00 N ATOM 433 CA LYS A 27 -2.560 9.215 -2.522 1.00 0.00 C ATOM 434 C LYS A 27 -1.860 9.941 -1.374 1.00 0.00 C ATOM 435 O LYS A 27 -1.149 10.923 -1.586 1.00 0.00 O ATOM 436 CB LYS A 27 -3.741 10.048 -3.025 1.00 0.00 C ATOM 437 CG LYS A 27 -4.223 9.646 -4.409 1.00 0.00 C ATOM 438 CD LYS A 27 -3.212 10.020 -5.485 1.00 0.00 C ATOM 439 CE LYS A 27 -3.813 10.967 -6.511 1.00 0.00 C ATOM 440 NZ LYS A 27 -2.791 11.886 -7.084 1.00 0.00 N ATOM 0 H LYS A 27 -4.029 7.787 -2.070 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.851 9.082 -3.339 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.567 9.954 -2.320 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.453 11.099 -3.041 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.402 8.571 -4.435 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.175 10.133 -4.619 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.343 10.488 -5.022 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.860 9.117 -5.984 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.272 10.389 -7.313 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -4.606 11.551 -6.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.241 12.515 -7.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.370 12.456 -6.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.047 11.330 -7.551 1.00 0.00 H new ATOM 454 N GLU A 28 -2.059 9.436 -0.159 1.00 0.00 N ATOM 455 CA GLU A 28 -1.450 10.005 1.030 1.00 0.00 C ATOM 456 C GLU A 28 -0.151 9.277 1.333 1.00 0.00 C ATOM 457 O GLU A 28 0.228 8.351 0.616 1.00 0.00 O ATOM 458 CB GLU A 28 -2.404 9.901 2.222 1.00 0.00 C ATOM 459 CG GLU A 28 -3.833 10.300 1.895 1.00 0.00 C ATOM 460 CD GLU A 28 -4.031 11.803 1.887 1.00 0.00 C ATOM 461 OE1 GLU A 28 -3.771 12.442 2.928 1.00 0.00 O ATOM 462 OE2 GLU A 28 -4.444 12.342 0.838 1.00 0.00 O ATOM 0 H GLU A 28 -2.646 8.622 0.024 1.00 0.00 H new ATOM 0 HA GLU A 28 -1.239 11.059 0.851 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.398 8.876 2.593 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -2.034 10.534 3.029 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -4.105 9.896 0.920 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -4.507 9.852 2.625 1.00 0.00 H new ATOM 469 N GLY A 29 0.532 9.694 2.388 1.00 0.00 N ATOM 470 CA GLY A 29 1.787 9.061 2.753 1.00 0.00 C ATOM 471 C GLY A 29 1.650 7.585 3.119 1.00 0.00 C ATOM 472 O GLY A 29 2.518 7.039 3.800 1.00 0.00 O ATOM 0 H GLY A 29 0.242 10.458 2.999 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.486 9.156 1.922 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.221 9.596 3.598 1.00 0.00 H new ATOM 476 N CYS A 30 0.575 6.927 2.673 1.00 0.00 N ATOM 477 CA CYS A 30 0.378 5.514 2.973 1.00 0.00 C ATOM 478 C CYS A 30 1.447 4.663 2.292 1.00 0.00 C ATOM 479 O CYS A 30 1.657 4.771 1.084 1.00 0.00 O ATOM 480 CB CYS A 30 -1.005 5.055 2.512 1.00 0.00 C ATOM 481 SG CYS A 30 -1.655 3.641 3.430 1.00 0.00 S ATOM 0 H CYS A 30 -0.163 7.349 2.109 1.00 0.00 H new ATOM 0 HA CYS A 30 0.457 5.388 4.053 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.702 5.887 2.606 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.957 4.797 1.454 1.00 0.00 H new ATOM 486 N PRO A 31 2.141 3.802 3.056 1.00 0.00 N ATOM 487 CA PRO A 31 3.186 2.939 2.512 1.00 0.00 C ATOM 488 C PRO A 31 2.624 1.679 1.865 1.00 0.00 C ATOM 489 O PRO A 31 1.548 1.215 2.238 1.00 0.00 O ATOM 490 CB PRO A 31 4.005 2.579 3.749 1.00 0.00 C ATOM 491 CG PRO A 31 3.013 2.575 4.863 1.00 0.00 C ATOM 492 CD PRO A 31 1.965 3.601 4.509 1.00 0.00 C ATOM 0 HA PRO A 31 3.756 3.430 1.723 1.00 0.00 H new ATOM 0 HB2 PRO A 31 4.483 1.606 3.639 1.00 0.00 H new ATOM 0 HB3 PRO A 31 4.798 3.306 3.926 1.00 0.00 H new ATOM 0 HG2 PRO A 31 2.565 1.588 4.980 1.00 0.00 H new ATOM 0 HG3 PRO A 31 3.493 2.822 5.810 1.00 0.00 H new ATOM 0 HD2 PRO A 31 0.962 3.245 4.744 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.112 4.529 5.061 1.00 0.00 H new ATOM 500 N PHE A 32 3.375 1.145 0.895 1.00 0.00 N ATOM 501 CA PHE A 32 3.014 -0.073 0.153 1.00 0.00 C ATOM 502 C PHE A 32 2.594 0.257 -1.272 1.00 0.00 C ATOM 503 O PHE A 32 2.138 1.362 -1.556 1.00 0.00 O ATOM 504 CB PHE A 32 1.907 -0.878 0.848 1.00 0.00 C ATOM 505 CG PHE A 32 2.315 -1.391 2.197 1.00 0.00 C ATOM 506 CD1 PHE A 32 1.489 -1.238 3.300 1.00 0.00 C ATOM 507 CD2 PHE A 32 3.534 -2.019 2.359 1.00 0.00 C ATOM 508 CE1 PHE A 32 1.878 -1.704 4.540 1.00 0.00 C ATOM 509 CE2 PHE A 32 3.929 -2.489 3.595 1.00 0.00 C ATOM 510 CZ PHE A 32 3.101 -2.331 4.689 1.00 0.00 C ATOM 0 H PHE A 32 4.263 1.550 0.598 1.00 0.00 H new ATOM 0 HA PHE A 32 3.910 -0.693 0.128 1.00 0.00 H new ATOM 0 HB2 PHE A 32 1.022 -0.251 0.956 1.00 0.00 H new ATOM 0 HB3 PHE A 32 1.625 -1.720 0.215 1.00 0.00 H new ATOM 0 HD1 PHE A 32 0.532 -0.750 3.188 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.187 -2.144 1.508 1.00 0.00 H new ATOM 0 HE1 PHE A 32 1.227 -1.579 5.393 1.00 0.00 H new ATOM 0 HE2 PHE A 32 4.885 -2.980 3.707 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.408 -2.696 5.658 1.00 0.00 H new ATOM 520 N LYS A 33 2.752 -0.714 -2.164 1.00 0.00 N ATOM 521 CA LYS A 33 2.382 -0.524 -3.561 1.00 0.00 C ATOM 522 C LYS A 33 0.901 -0.818 -3.759 1.00 0.00 C ATOM 523 O LYS A 33 0.500 -1.970 -3.916 1.00 0.00 O ATOM 524 CB LYS A 33 3.224 -1.423 -4.470 1.00 0.00 C ATOM 525 CG LYS A 33 2.811 -1.378 -5.934 1.00 0.00 C ATOM 526 CD LYS A 33 3.199 -0.058 -6.581 1.00 0.00 C ATOM 527 CE LYS A 33 3.671 -0.258 -8.012 1.00 0.00 C ATOM 528 NZ LYS A 33 2.542 -0.560 -8.934 1.00 0.00 N ATOM 0 H LYS A 33 3.131 -1.635 -1.947 1.00 0.00 H new ATOM 0 HA LYS A 33 2.574 0.515 -3.829 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.270 -1.128 -4.388 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.154 -2.451 -4.114 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.282 -2.201 -6.472 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.733 -1.521 -6.014 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.345 0.619 -6.570 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.989 0.416 -5.999 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.187 0.640 -8.352 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.394 -1.073 -8.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.881 -0.539 -9.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.162 -1.504 -8.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.793 0.151 -8.811 1.00 0.00 H new ATOM 542 N HIS A 34 0.093 0.235 -3.742 1.00 0.00 N ATOM 543 CA HIS A 34 -1.346 0.092 -3.914 1.00 0.00 C ATOM 544 C HIS A 34 -1.723 0.176 -5.389 1.00 0.00 C ATOM 545 O HIS A 34 -2.187 1.213 -5.863 1.00 0.00 O ATOM 546 CB HIS A 34 -2.084 1.175 -3.121 1.00 0.00 C ATOM 547 CG HIS A 34 -1.504 1.432 -1.761 1.00 0.00 C ATOM 548 ND1 HIS A 34 -0.295 2.060 -1.544 1.00 0.00 N ATOM 549 CD2 HIS A 34 -1.992 1.129 -0.531 1.00 0.00 C ATOM 550 CE1 HIS A 34 -0.089 2.115 -0.219 1.00 0.00 C ATOM 551 NE2 HIS A 34 -1.090 1.566 0.439 1.00 0.00 N ATOM 0 H HIS A 34 0.410 1.196 -3.611 1.00 0.00 H new ATOM 0 HA HIS A 34 -1.641 -0.887 -3.537 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -2.071 2.103 -3.693 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -3.128 0.883 -3.011 1.00 0.00 H new ATOM 0 HD1 HIS A 34 0.332 2.419 -2.264 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.929 0.629 -0.335 1.00 0.00 H new ATOM 0 HE1 HIS A 34 0.782 2.552 0.247 1.00 0.00 H new ATOM 559 N SER A 35 -1.523 -0.924 -6.108 1.00 0.00 N ATOM 560 CA SER A 35 -1.844 -0.977 -7.530 1.00 0.00 C ATOM 561 C SER A 35 -3.139 -1.750 -7.767 1.00 0.00 C ATOM 562 O SER A 35 -3.437 -2.710 -7.058 1.00 0.00 O ATOM 563 CB SER A 35 -0.700 -1.626 -8.309 1.00 0.00 C ATOM 564 OG SER A 35 -0.560 -1.042 -9.593 1.00 0.00 O ATOM 0 H SER A 35 -1.140 -1.790 -5.729 1.00 0.00 H new ATOM 0 HA SER A 35 -1.981 0.045 -7.884 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.231 -1.516 -7.753 1.00 0.00 H new ATOM 0 HB3 SER A 35 -0.886 -2.695 -8.411 1.00 0.00 H new ATOM 0 HG SER A 35 0.179 -1.474 -10.070 1.00 0.00 H new ATOM 570 N ASP A 36 -3.902 -1.322 -8.768 1.00 0.00 N ATOM 571 CA ASP A 36 -5.164 -1.975 -9.098 1.00 0.00 C ATOM 572 C ASP A 36 -4.924 -3.261 -9.881 1.00 0.00 C ATOM 573 O ASP A 36 -3.919 -3.397 -10.579 1.00 0.00 O ATOM 574 CB ASP A 36 -6.054 -1.029 -9.907 1.00 0.00 C ATOM 575 CG ASP A 36 -7.509 -1.453 -9.895 1.00 0.00 C ATOM 576 OD1 ASP A 36 -8.120 -1.510 -10.982 1.00 0.00 O ATOM 577 OD2 ASP A 36 -8.038 -1.729 -8.797 1.00 0.00 O ATOM 0 H ASP A 36 -3.669 -0.527 -9.364 1.00 0.00 H new ATOM 0 HA ASP A 36 -5.668 -2.229 -8.165 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.969 -0.020 -9.503 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -5.698 -0.991 -10.936 1.00 0.00 H new ATOM 582 N ASN A 37 -5.854 -4.202 -9.761 1.00 0.00 N ATOM 583 CA ASN A 37 -5.745 -5.479 -10.459 1.00 0.00 C ATOM 584 C ASN A 37 -7.124 -6.095 -10.681 1.00 0.00 C ATOM 585 O ASN A 37 -7.821 -6.442 -9.728 1.00 0.00 O ATOM 586 CB ASN A 37 -4.860 -6.443 -9.665 1.00 0.00 C ATOM 587 CG ASN A 37 -3.599 -6.821 -10.415 1.00 0.00 C ATOM 588 OD1 ASN A 37 -3.141 -6.089 -11.292 1.00 0.00 O ATOM 589 ND2 ASN A 37 -3.029 -7.971 -10.074 1.00 0.00 N ATOM 0 H ASN A 37 -6.692 -4.105 -9.187 1.00 0.00 H new ATOM 0 HA ASN A 37 -5.288 -5.298 -11.432 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -4.590 -5.984 -8.714 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -5.426 -7.345 -9.434 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -2.178 -8.278 -10.545 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -3.442 -8.547 -9.341 1.00 0.00 H new ATOM 596 N THR A 38 -7.509 -6.227 -11.946 1.00 0.00 N ATOM 597 CA THR A 38 -8.805 -6.801 -12.295 1.00 0.00 C ATOM 598 C THR A 38 -8.636 -8.140 -13.003 1.00 0.00 C ATOM 599 O THR A 38 -7.602 -8.403 -13.618 1.00 0.00 O ATOM 600 CB THR A 38 -9.589 -5.836 -13.186 1.00 0.00 C ATOM 601 OG1 THR A 38 -10.772 -6.448 -13.667 1.00 0.00 O ATOM 602 CG2 THR A 38 -8.800 -5.354 -14.385 1.00 0.00 C ATOM 0 H THR A 38 -6.943 -5.945 -12.746 1.00 0.00 H new ATOM 0 HA THR A 38 -9.360 -6.967 -11.372 1.00 0.00 H new ATOM 0 HB THR A 38 -9.817 -4.978 -12.554 1.00 0.00 H new ATOM 0 HG1 THR A 38 -11.261 -5.815 -14.233 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.414 -4.673 -14.975 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.904 -4.834 -14.046 1.00 0.00 H new ATOM 0 HG23 THR A 38 -8.513 -6.208 -14.999 1.00 0.00 H new ATOM 610 N THR A 39 -9.658 -8.984 -12.913 1.00 0.00 N ATOM 611 CA THR A 39 -9.625 -10.297 -13.546 1.00 0.00 C ATOM 612 C THR A 39 -9.537 -10.174 -15.065 1.00 0.00 C ATOM 613 O THR A 39 -9.153 -11.122 -15.752 1.00 0.00 O ATOM 614 CB THR A 39 -10.867 -11.102 -13.160 1.00 0.00 C ATOM 615 OG1 THR A 39 -11.217 -10.867 -11.808 1.00 0.00 O ATOM 616 CG2 THR A 39 -10.690 -12.595 -13.334 1.00 0.00 C ATOM 0 H THR A 39 -10.520 -8.782 -12.407 1.00 0.00 H new ATOM 0 HA THR A 39 -8.735 -10.818 -13.193 1.00 0.00 H new ATOM 0 HB THR A 39 -11.652 -10.763 -13.836 1.00 0.00 H new ATOM 0 HG1 THR A 39 -12.015 -11.389 -11.581 1.00 0.00 H new ATOM 0 HG21 THR A 39 -11.607 -13.107 -13.043 1.00 0.00 H new ATOM 0 HG22 THR A 39 -10.467 -12.816 -14.378 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.868 -12.939 -12.707 1.00 0.00 H new ATOM 624 N ALA A 40 -9.894 -9.003 -15.587 1.00 0.00 N ATOM 625 CA ALA A 40 -9.855 -8.761 -17.027 1.00 0.00 C ATOM 626 C ALA A 40 -10.904 -9.595 -17.753 1.00 0.00 C ATOM 627 O ALA A 40 -10.670 -10.758 -18.081 1.00 0.00 O ATOM 628 CB ALA A 40 -8.467 -9.057 -17.577 1.00 0.00 C ATOM 0 H ALA A 40 -10.213 -8.207 -15.035 1.00 0.00 H new ATOM 0 HA ALA A 40 -10.083 -7.709 -17.199 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -8.454 -8.872 -18.651 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -7.737 -8.411 -17.089 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -8.215 -10.100 -17.386 1.00 0.00 H new ATOM 634 N THR A 41 -12.063 -8.992 -18.000 1.00 0.00 N ATOM 635 CA THR A 41 -13.150 -9.679 -18.687 1.00 0.00 C ATOM 636 C THR A 41 -13.315 -9.150 -20.108 1.00 0.00 C ATOM 637 O THR A 41 -12.877 -8.008 -20.369 1.00 0.00 O ATOM 638 CB THR A 41 -14.457 -9.509 -17.912 1.00 0.00 C ATOM 639 OG1 THR A 41 -14.317 -9.980 -16.584 1.00 0.00 O ATOM 640 CG2 THR A 41 -15.624 -10.242 -18.538 1.00 0.00 C ATOM 641 OXT THR A 41 -13.880 -9.880 -20.949 1.00 0.00 O ATOM 0 H THR A 41 -12.273 -8.030 -17.735 1.00 0.00 H new ATOM 0 HA THR A 41 -12.902 -10.739 -18.740 1.00 0.00 H new ATOM 0 HB THR A 41 -14.667 -8.440 -17.932 1.00 0.00 H new ATOM 0 HG1 THR A 41 -15.163 -9.861 -16.104 1.00 0.00 H new ATOM 0 HG21 THR A 41 -16.520 -10.080 -17.938 1.00 0.00 H new ATOM 0 HG22 THR A 41 -15.790 -9.866 -19.548 1.00 0.00 H new ATOM 0 HG23 THR A 41 -15.404 -11.309 -18.579 1.00 0.00 H new TER 649 THR A 41 HETATM 650 ZN ZN A 42 -2.360 2.097 1.946 1.00 0.00 ZN