USER MOD reduce.3.24.130724 H: found=0, std=0, add=484, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 484 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 11 ASN : amide:sc= -3.24! C(o=-3.2!,f=-9.7!) USER MOD Set 1.2: A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0.027) USER MOD Single : A 20 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN :FLIP amide:sc= -3.22! C(o=-4.1!,f=-3.2!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 64:sc= 0.306 USER MOD Single : A 36 TYR OH : rot 71:sc= 0.878 USER MOD Single : A 41 THR OG1 : rot -43:sc= 0.546 USER MOD Single : A 43 SER OG : rot -99:sc= -11.2! USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.473 X(o=-0.47,f=-0.047) USER MOD Single : A 52 ASN : amide:sc= -0.189 K(o=-0.19,f=-0.93) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.886 14.743 -3.102 1.00 0.00 N ATOM 2 CA LYS A 1 -3.487 13.629 -3.890 1.00 0.00 C ATOM 3 C LYS A 1 -2.391 12.840 -4.612 1.00 0.00 C ATOM 4 O LYS A 1 -1.864 13.270 -5.619 1.00 0.00 O ATOM 5 CB LYS A 1 -4.407 14.316 -4.900 1.00 0.00 C ATOM 6 CG LYS A 1 -5.028 13.267 -5.824 1.00 0.00 C ATOM 7 CD LYS A 1 -5.579 13.951 -7.076 1.00 0.00 C ATOM 8 CE LYS A 1 -7.107 13.864 -7.078 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.515 14.311 -8.439 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.639 15.271 -2.617 1.00 0.00 H new ATOM 0 H2 LYS A 1 -2.227 14.354 -2.398 1.00 0.00 H new ATOM 0 H3 LYS A 1 -2.372 15.382 -3.741 1.00 0.00 H new ATOM 0 HA LYS A 1 -4.026 12.920 -3.262 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -5.191 14.866 -4.378 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -3.843 15.043 -5.485 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -4.281 12.524 -6.102 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -5.827 12.737 -5.305 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.264 14.994 -7.101 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.176 13.475 -7.970 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.445 12.847 -6.878 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.540 14.501 -6.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.551 14.279 -8.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.185 15.284 -8.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.093 13.682 -9.152 1.00 0.00 H new ATOM 25 N ILE A 2 -2.045 11.685 -4.109 1.00 0.00 N ATOM 26 CA ILE A 2 -0.985 10.872 -4.774 1.00 0.00 C ATOM 27 C ILE A 2 -1.490 9.451 -5.032 1.00 0.00 C ATOM 28 O ILE A 2 -2.419 8.986 -4.404 1.00 0.00 O ATOM 29 CB ILE A 2 0.186 10.854 -3.793 1.00 0.00 C ATOM 30 CG1 ILE A 2 1.382 10.157 -4.446 1.00 0.00 C ATOM 31 CG2 ILE A 2 -0.215 10.092 -2.527 1.00 0.00 C ATOM 32 CD1 ILE A 2 2.653 10.475 -3.658 1.00 0.00 C ATOM 0 H ILE A 2 -2.449 11.270 -3.269 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.697 11.288 -5.740 1.00 0.00 H new ATOM 0 HB ILE A 2 0.454 11.877 -3.530 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.218 9.080 -4.472 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.490 10.488 -5.479 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.622 10.081 -1.829 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.069 10.584 -2.062 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.484 9.068 -2.788 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.504 9.978 -4.124 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.819 11.552 -3.655 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.543 10.122 -2.633 1.00 0.00 H new ATOM 44 N ASP A 3 -0.881 8.760 -5.954 1.00 0.00 N ATOM 45 CA ASP A 3 -1.320 7.369 -6.259 1.00 0.00 C ATOM 46 C ASP A 3 -0.107 6.441 -6.341 1.00 0.00 C ATOM 47 O ASP A 3 0.921 6.796 -6.884 1.00 0.00 O ATOM 48 CB ASP A 3 -2.014 7.465 -7.617 1.00 0.00 C ATOM 49 CG ASP A 3 -1.037 8.031 -8.649 1.00 0.00 C ATOM 50 OD1 ASP A 3 -0.067 7.354 -8.949 1.00 0.00 O ATOM 51 OD2 ASP A 3 -1.273 9.131 -9.120 1.00 0.00 O ATOM 0 H ASP A 3 -0.096 9.099 -6.511 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.979 6.964 -5.491 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -2.361 6.480 -7.931 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.894 8.105 -7.544 1.00 0.00 H new ATOM 56 N GLY A 4 -0.214 5.255 -5.810 1.00 0.00 N ATOM 57 CA GLY A 4 0.942 4.314 -5.865 1.00 0.00 C ATOM 58 C GLY A 4 0.631 3.054 -5.058 1.00 0.00 C ATOM 59 O GLY A 4 -0.506 2.784 -4.724 1.00 0.00 O ATOM 0 H GLY A 4 -1.047 4.897 -5.342 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.156 4.049 -6.900 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.835 4.798 -5.469 1.00 0.00 H new ATOM 63 N TYR A 5 1.632 2.275 -4.746 1.00 0.00 N ATOM 64 CA TYR A 5 1.389 1.028 -3.963 1.00 0.00 C ATOM 65 C TYR A 5 2.014 1.139 -2.570 1.00 0.00 C ATOM 66 O TYR A 5 3.198 0.918 -2.403 1.00 0.00 O ATOM 67 CB TYR A 5 2.071 -0.100 -4.748 1.00 0.00 C ATOM 68 CG TYR A 5 1.893 0.107 -6.233 1.00 0.00 C ATOM 69 CD1 TYR A 5 0.733 0.718 -6.725 1.00 0.00 C ATOM 70 CD2 TYR A 5 2.890 -0.318 -7.120 1.00 0.00 C ATOM 71 CE1 TYR A 5 0.572 0.903 -8.103 1.00 0.00 C ATOM 72 CE2 TYR A 5 2.728 -0.133 -8.497 1.00 0.00 C ATOM 73 CZ TYR A 5 1.569 0.478 -8.989 1.00 0.00 C ATOM 74 OH TYR A 5 1.409 0.660 -10.348 1.00 0.00 O ATOM 0 H TYR A 5 2.605 2.447 -4.999 1.00 0.00 H new ATOM 0 HA TYR A 5 0.322 0.846 -3.830 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.133 -0.131 -4.504 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.649 -1.061 -4.456 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.037 1.046 -6.042 1.00 0.00 H new ATOM 0 HD2 TYR A 5 3.785 -0.789 -6.740 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.322 1.374 -8.483 1.00 0.00 H new ATOM 0 HE2 TYR A 5 3.497 -0.462 -9.180 1.00 0.00 H new ATOM 0 HH TYR A 5 2.193 0.310 -10.820 1.00 0.00 H new ATOM 84 N PRO A 6 1.192 1.469 -1.611 1.00 0.00 N ATOM 85 CA PRO A 6 1.671 1.599 -0.216 1.00 0.00 C ATOM 86 C PRO A 6 1.957 0.220 0.385 1.00 0.00 C ATOM 87 O PRO A 6 1.073 -0.599 0.535 1.00 0.00 O ATOM 88 CB PRO A 6 0.510 2.280 0.502 1.00 0.00 C ATOM 89 CG PRO A 6 -0.699 1.940 -0.309 1.00 0.00 C ATOM 90 CD PRO A 6 -0.242 1.753 -1.733 1.00 0.00 C ATOM 0 HA PRO A 6 2.602 2.161 -0.134 1.00 0.00 H new ATOM 0 HB2 PRO A 6 0.413 1.919 1.526 1.00 0.00 H new ATOM 0 HB3 PRO A 6 0.658 3.359 0.557 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.171 1.032 0.066 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.442 2.735 -0.245 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.772 0.933 -2.218 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.423 2.646 -2.331 1.00 0.00 H new ATOM 98 N VAL A 7 3.189 -0.037 0.727 1.00 0.00 N ATOM 99 CA VAL A 7 3.541 -1.359 1.321 1.00 0.00 C ATOM 100 C VAL A 7 3.174 -1.382 2.806 1.00 0.00 C ATOM 101 O VAL A 7 2.623 -0.436 3.333 1.00 0.00 O ATOM 102 CB VAL A 7 5.054 -1.479 1.136 1.00 0.00 C ATOM 103 CG1 VAL A 7 5.393 -1.339 -0.349 1.00 0.00 C ATOM 104 CG2 VAL A 7 5.752 -0.363 1.916 1.00 0.00 C ATOM 0 H VAL A 7 3.969 0.612 0.621 1.00 0.00 H new ATOM 0 HA VAL A 7 3.006 -2.184 0.851 1.00 0.00 H new ATOM 0 HB VAL A 7 5.390 -2.449 1.503 1.00 0.00 H new ATOM 0 HG11 VAL A 7 6.471 -1.424 -0.486 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.893 -2.127 -0.912 1.00 0.00 H new ATOM 0 HG13 VAL A 7 5.057 -0.366 -0.709 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.831 -0.447 1.785 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.416 0.605 1.545 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.507 -0.451 2.974 1.00 0.00 H new ATOM 114 N ASP A 8 3.471 -2.455 3.487 1.00 0.00 N ATOM 115 CA ASP A 8 3.135 -2.531 4.938 1.00 0.00 C ATOM 116 C ASP A 8 3.880 -1.435 5.710 1.00 0.00 C ATOM 117 O ASP A 8 3.445 -0.300 5.767 1.00 0.00 O ATOM 118 CB ASP A 8 3.596 -3.920 5.380 1.00 0.00 C ATOM 119 CG ASP A 8 2.653 -4.980 4.806 1.00 0.00 C ATOM 120 OD1 ASP A 8 1.699 -4.600 4.145 1.00 0.00 O ATOM 121 OD2 ASP A 8 2.899 -6.151 5.040 1.00 0.00 O ATOM 0 H ASP A 8 3.931 -3.281 3.103 1.00 0.00 H new ATOM 0 HA ASP A 8 2.072 -2.381 5.127 1.00 0.00 H new ATOM 0 HB2 ASP A 8 4.615 -4.102 5.039 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.609 -3.981 6.468 1.00 0.00 H new ATOM 126 N TYR A 9 5.000 -1.758 6.297 1.00 0.00 N ATOM 127 CA TYR A 9 5.772 -0.732 7.055 1.00 0.00 C ATOM 128 C TYR A 9 7.244 -0.788 6.641 1.00 0.00 C ATOM 129 O TYR A 9 7.801 0.176 6.153 1.00 0.00 O ATOM 130 CB TYR A 9 5.609 -1.118 8.526 1.00 0.00 C ATOM 131 CG TYR A 9 4.960 0.019 9.275 1.00 0.00 C ATOM 132 CD1 TYR A 9 5.729 1.113 9.689 1.00 0.00 C ATOM 133 CD2 TYR A 9 3.589 -0.017 9.552 1.00 0.00 C ATOM 134 CE1 TYR A 9 5.127 2.170 10.382 1.00 0.00 C ATOM 135 CE2 TYR A 9 2.986 1.040 10.243 1.00 0.00 C ATOM 136 CZ TYR A 9 3.755 2.134 10.659 1.00 0.00 C ATOM 137 OH TYR A 9 3.161 3.177 11.340 1.00 0.00 O ATOM 0 H TYR A 9 5.415 -2.690 6.284 1.00 0.00 H new ATOM 0 HA TYR A 9 5.421 0.282 6.865 1.00 0.00 H new ATOM 0 HB2 TYR A 9 5.000 -2.018 8.612 1.00 0.00 H new ATOM 0 HB3 TYR A 9 6.581 -1.348 8.963 1.00 0.00 H new ATOM 0 HD1 TYR A 9 6.787 1.142 9.474 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.996 -0.861 9.232 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.721 3.013 10.703 1.00 0.00 H new ATOM 0 HE2 TYR A 9 1.927 1.012 10.455 1.00 0.00 H new ATOM 0 HH TYR A 9 2.204 2.994 11.448 1.00 0.00 H new ATOM 147 N TRP A 10 7.870 -1.918 6.819 1.00 0.00 N ATOM 148 CA TRP A 10 9.299 -2.051 6.425 1.00 0.00 C ATOM 149 C TRP A 10 9.402 -2.910 5.161 1.00 0.00 C ATOM 150 O TRP A 10 10.451 -3.419 4.828 1.00 0.00 O ATOM 151 CB TRP A 10 9.977 -2.757 7.601 1.00 0.00 C ATOM 152 CG TRP A 10 9.729 -1.995 8.863 1.00 0.00 C ATOM 153 CD1 TRP A 10 10.433 -0.915 9.275 1.00 0.00 C ATOM 154 CD2 TRP A 10 8.721 -2.240 9.887 1.00 0.00 C ATOM 155 NE1 TRP A 10 9.922 -0.484 10.487 1.00 0.00 N ATOM 156 CE2 TRP A 10 8.866 -1.268 10.904 1.00 0.00 C ATOM 157 CE3 TRP A 10 7.707 -3.202 10.028 1.00 0.00 C ATOM 158 CZ2 TRP A 10 8.033 -1.252 12.024 1.00 0.00 C ATOM 159 CZ3 TRP A 10 6.866 -3.190 11.154 1.00 0.00 C ATOM 160 CH2 TRP A 10 7.030 -2.217 12.150 1.00 0.00 C ATOM 0 H TRP A 10 7.452 -2.757 7.221 1.00 0.00 H new ATOM 0 HA TRP A 10 9.763 -1.088 6.210 1.00 0.00 H new ATOM 0 HB2 TRP A 10 9.593 -3.772 7.697 1.00 0.00 H new ATOM 0 HB3 TRP A 10 11.049 -2.838 7.419 1.00 0.00 H new ATOM 0 HD1 TRP A 10 11.258 -0.463 8.745 1.00 0.00 H new ATOM 0 HE1 TRP A 10 10.282 0.315 11.008 1.00 0.00 H new ATOM 0 HE3 TRP A 10 7.573 -3.956 9.266 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 8.163 -0.499 12.788 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.089 -3.934 11.253 1.00 0.00 H new ATOM 0 HH2 TRP A 10 6.382 -2.213 13.014 1.00 0.00 H new ATOM 171 N ASN A 11 8.311 -3.080 4.461 1.00 0.00 N ATOM 172 CA ASN A 11 8.330 -3.911 3.222 1.00 0.00 C ATOM 173 C ASN A 11 8.747 -5.348 3.552 1.00 0.00 C ATOM 174 O ASN A 11 9.036 -6.137 2.674 1.00 0.00 O ATOM 175 CB ASN A 11 9.373 -3.254 2.319 1.00 0.00 C ATOM 176 CG ASN A 11 9.050 -1.768 2.147 1.00 0.00 C ATOM 177 OD1 ASN A 11 8.609 -1.117 3.073 1.00 0.00 O ATOM 178 ND2 ASN A 11 9.254 -1.199 0.989 1.00 0.00 N ATOM 0 H ASN A 11 7.404 -2.677 4.696 1.00 0.00 H new ATOM 0 HA ASN A 11 7.350 -3.962 2.749 1.00 0.00 H new ATOM 0 HB2 ASN A 11 10.367 -3.372 2.751 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.388 -3.747 1.347 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.043 -0.209 0.863 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.624 -1.745 0.211 1.00 0.00 H new ATOM 185 N CYS A 12 8.786 -5.695 4.812 1.00 0.00 N ATOM 186 CA CYS A 12 9.193 -7.080 5.190 1.00 0.00 C ATOM 187 C CYS A 12 8.238 -8.105 4.578 1.00 0.00 C ATOM 188 O CYS A 12 8.633 -8.960 3.812 1.00 0.00 O ATOM 189 CB CYS A 12 9.111 -7.117 6.717 1.00 0.00 C ATOM 190 SG CYS A 12 10.491 -6.182 7.422 1.00 0.00 S ATOM 0 H CYS A 12 8.554 -5.081 5.593 1.00 0.00 H new ATOM 0 HA CYS A 12 10.192 -7.325 4.828 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.164 -6.694 7.051 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.140 -8.149 7.068 1.00 0.00 H new ATOM 195 N LYS A 13 6.983 -8.026 4.917 1.00 0.00 N ATOM 196 CA LYS A 13 5.997 -8.996 4.362 1.00 0.00 C ATOM 197 C LYS A 13 5.893 -8.838 2.841 1.00 0.00 C ATOM 198 O LYS A 13 6.215 -9.739 2.093 1.00 0.00 O ATOM 199 CB LYS A 13 4.670 -8.641 5.031 1.00 0.00 C ATOM 200 CG LYS A 13 4.044 -9.906 5.622 1.00 0.00 C ATOM 201 CD LYS A 13 4.941 -10.447 6.737 1.00 0.00 C ATOM 202 CE LYS A 13 4.590 -11.910 7.011 1.00 0.00 C ATOM 203 NZ LYS A 13 5.528 -12.694 6.160 1.00 0.00 N ATOM 0 H LYS A 13 6.596 -7.331 5.555 1.00 0.00 H new ATOM 0 HA LYS A 13 6.285 -10.030 4.553 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.832 -7.902 5.815 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.993 -8.192 4.305 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.052 -9.684 6.015 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.918 -10.659 4.844 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.989 -10.361 6.449 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.810 -9.855 7.643 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.714 -12.155 8.066 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.552 -12.122 6.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.350 -13.710 6.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.382 -12.444 5.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.508 -12.476 6.432 1.00 0.00 H new ATOM 217 N ARG A 14 5.448 -7.701 2.380 1.00 0.00 N ATOM 218 CA ARG A 14 5.327 -7.493 0.908 1.00 0.00 C ATOM 219 C ARG A 14 4.629 -6.163 0.612 1.00 0.00 C ATOM 220 O ARG A 14 4.201 -5.462 1.507 1.00 0.00 O ATOM 221 CB ARG A 14 4.475 -8.662 0.414 1.00 0.00 C ATOM 222 CG ARG A 14 5.340 -9.613 -0.414 1.00 0.00 C ATOM 223 CD ARG A 14 5.058 -11.056 0.009 1.00 0.00 C ATOM 224 NE ARG A 14 6.374 -11.748 -0.081 1.00 0.00 N ATOM 225 CZ ARG A 14 7.072 -11.683 -1.182 1.00 0.00 C ATOM 226 NH1 ARG A 14 6.463 -11.614 -2.334 1.00 0.00 N ATOM 227 NH2 ARG A 14 8.376 -11.686 -1.130 1.00 0.00 N ATOM 0 H ARG A 14 5.164 -6.909 2.956 1.00 0.00 H new ATOM 0 HA ARG A 14 6.300 -7.456 0.417 1.00 0.00 H new ATOM 0 HB2 ARG A 14 4.042 -9.193 1.262 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.645 -8.292 -0.188 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.127 -9.485 -1.475 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.395 -9.380 -0.271 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.658 -11.099 1.022 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.321 -11.522 -0.645 1.00 0.00 H new ATOM 0 HE ARG A 14 6.730 -12.273 0.718 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.444 -11.611 -2.373 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.006 -11.563 -3.196 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.850 -11.739 -0.229 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.921 -11.635 -1.991 1.00 0.00 H new ATOM 241 N ILE A 15 4.509 -5.813 -0.640 1.00 0.00 N ATOM 242 CA ILE A 15 3.834 -4.529 -0.993 1.00 0.00 C ATOM 243 C ILE A 15 2.313 -4.704 -0.883 1.00 0.00 C ATOM 244 O ILE A 15 1.564 -3.747 -0.838 1.00 0.00 O ATOM 245 CB ILE A 15 4.251 -4.232 -2.440 1.00 0.00 C ATOM 246 CG1 ILE A 15 5.717 -4.628 -2.657 1.00 0.00 C ATOM 247 CG2 ILE A 15 4.099 -2.736 -2.718 1.00 0.00 C ATOM 248 CD1 ILE A 15 5.786 -5.840 -3.587 1.00 0.00 C ATOM 0 H ILE A 15 4.848 -6.358 -1.433 1.00 0.00 H new ATOM 0 HA ILE A 15 4.114 -3.712 -0.328 1.00 0.00 H new ATOM 0 HB ILE A 15 3.615 -4.805 -3.114 1.00 0.00 H new ATOM 0 HG12 ILE A 15 6.270 -3.794 -3.088 1.00 0.00 H new ATOM 0 HG13 ILE A 15 6.187 -4.862 -1.702 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.395 -2.525 -3.746 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.059 -2.443 -2.572 1.00 0.00 H new ATOM 0 HG23 ILE A 15 4.734 -2.173 -2.034 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.828 -6.121 -3.741 1.00 0.00 H new ATOM 0 HD12 ILE A 15 5.247 -6.674 -3.138 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.332 -5.589 -4.546 1.00 0.00 H new ATOM 260 N CYS A 16 1.859 -5.927 -0.824 1.00 0.00 N ATOM 261 CA CYS A 16 0.394 -6.189 -0.695 1.00 0.00 C ATOM 262 C CYS A 16 0.158 -7.375 0.245 1.00 0.00 C ATOM 263 O CYS A 16 1.028 -8.197 0.450 1.00 0.00 O ATOM 264 CB CYS A 16 -0.086 -6.532 -2.104 1.00 0.00 C ATOM 265 SG CYS A 16 -1.766 -7.205 -2.026 1.00 0.00 S ATOM 0 H CYS A 16 2.443 -6.762 -0.860 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.139 -5.332 -0.284 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.069 -5.641 -2.732 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.586 -7.258 -2.562 1.00 0.00 H new ATOM 270 N TRP A 17 -1.012 -7.473 0.815 1.00 0.00 N ATOM 271 CA TRP A 17 -1.296 -8.612 1.737 1.00 0.00 C ATOM 272 C TRP A 17 -2.003 -9.743 0.975 1.00 0.00 C ATOM 273 O TRP A 17 -1.422 -10.370 0.112 1.00 0.00 O ATOM 274 CB TRP A 17 -2.198 -8.023 2.823 1.00 0.00 C ATOM 275 CG TRP A 17 -2.422 -9.044 3.893 1.00 0.00 C ATOM 276 CD1 TRP A 17 -1.448 -9.605 4.646 1.00 0.00 C ATOM 277 CD2 TRP A 17 -3.676 -9.634 4.341 1.00 0.00 C ATOM 278 NE1 TRP A 17 -2.025 -10.502 5.528 1.00 0.00 N ATOM 279 CE2 TRP A 17 -3.396 -10.555 5.378 1.00 0.00 C ATOM 280 CE3 TRP A 17 -5.018 -9.461 3.953 1.00 0.00 C ATOM 281 CZ2 TRP A 17 -4.409 -11.279 6.007 1.00 0.00 C ATOM 282 CZ3 TRP A 17 -6.040 -10.189 4.584 1.00 0.00 C ATOM 283 CH2 TRP A 17 -5.735 -11.095 5.608 1.00 0.00 C ATOM 0 H TRP A 17 -1.782 -6.817 0.684 1.00 0.00 H new ATOM 0 HA TRP A 17 -0.391 -9.046 2.162 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -1.739 -7.130 3.248 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -3.151 -7.717 2.392 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -0.393 -9.388 4.571 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -1.501 -11.056 6.206 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -5.263 -8.764 3.165 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -4.170 -11.976 6.796 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -7.066 -10.050 4.278 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -6.526 -11.652 6.089 1.00 0.00 H new ATOM 294 N TYR A 18 -3.248 -10.012 1.277 1.00 0.00 N ATOM 295 CA TYR A 18 -3.967 -11.101 0.557 1.00 0.00 C ATOM 296 C TYR A 18 -5.480 -10.889 0.654 1.00 0.00 C ATOM 297 O TYR A 18 -6.204 -11.729 1.148 1.00 0.00 O ATOM 298 CB TYR A 18 -3.557 -12.389 1.272 1.00 0.00 C ATOM 299 CG TYR A 18 -3.164 -13.427 0.248 1.00 0.00 C ATOM 300 CD1 TYR A 18 -3.886 -13.540 -0.946 1.00 0.00 C ATOM 301 CD2 TYR A 18 -2.079 -14.278 0.493 1.00 0.00 C ATOM 302 CE1 TYR A 18 -3.523 -14.502 -1.896 1.00 0.00 C ATOM 303 CE2 TYR A 18 -1.716 -15.241 -0.457 1.00 0.00 C ATOM 304 CZ TYR A 18 -2.439 -15.353 -1.652 1.00 0.00 C ATOM 305 OH TYR A 18 -2.081 -16.302 -2.588 1.00 0.00 O ATOM 0 H TYR A 18 -3.794 -9.526 1.988 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.718 -11.129 -0.504 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.724 -12.194 1.947 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -4.382 -12.758 1.882 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.724 -12.885 -1.134 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.522 -14.192 1.414 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.080 -14.588 -2.818 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.879 -15.897 -0.269 1.00 0.00 H new ATOM 0 HH TYR A 18 -1.307 -16.808 -2.262 1.00 0.00 H new ATOM 315 N ASN A 19 -5.959 -9.771 0.185 1.00 0.00 N ATOM 316 CA ASN A 19 -7.425 -9.502 0.248 1.00 0.00 C ATOM 317 C ASN A 19 -7.764 -8.246 -0.558 1.00 0.00 C ATOM 318 O ASN A 19 -6.941 -7.371 -0.739 1.00 0.00 O ATOM 319 CB ASN A 19 -7.724 -9.288 1.732 1.00 0.00 C ATOM 320 CG ASN A 19 -8.939 -10.127 2.133 1.00 0.00 C ATOM 321 OD1 ASN A 19 -8.807 -11.121 2.819 1.00 0.00 O ATOM 322 ND2 ASN A 19 -10.127 -9.765 1.730 1.00 0.00 N ATOM 0 H ASN A 19 -5.400 -9.031 -0.239 1.00 0.00 H new ATOM 0 HA ASN A 19 -8.015 -10.317 -0.171 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -6.859 -9.570 2.333 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.917 -8.233 1.927 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.944 -10.317 1.991 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -10.238 -8.930 1.154 1.00 0.00 H new ATOM 329 N ASN A 20 -8.970 -8.152 -1.050 1.00 0.00 N ATOM 330 CA ASN A 20 -9.358 -6.954 -1.850 1.00 0.00 C ATOM 331 C ASN A 20 -9.811 -5.818 -0.929 1.00 0.00 C ATOM 332 O ASN A 20 -10.087 -4.721 -1.375 1.00 0.00 O ATOM 333 CB ASN A 20 -10.521 -7.425 -2.723 1.00 0.00 C ATOM 334 CG ASN A 20 -10.023 -8.483 -3.709 1.00 0.00 C ATOM 335 OD1 ASN A 20 -8.845 -8.561 -3.993 1.00 0.00 O ATOM 336 ND2 ASN A 20 -10.880 -9.308 -4.248 1.00 0.00 N ATOM 0 H ASN A 20 -9.703 -8.852 -0.933 1.00 0.00 H new ATOM 0 HA ASN A 20 -8.527 -6.569 -2.441 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -11.314 -7.838 -2.099 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -10.949 -6.581 -3.264 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -10.560 -10.017 -4.907 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -11.870 -9.243 -4.010 1.00 0.00 H new ATOM 343 N LYS A 21 -9.896 -6.066 0.349 1.00 0.00 N ATOM 344 CA LYS A 21 -10.339 -4.993 1.283 1.00 0.00 C ATOM 345 C LYS A 21 -9.247 -4.683 2.309 1.00 0.00 C ATOM 346 O LYS A 21 -9.125 -3.572 2.777 1.00 0.00 O ATOM 347 CB LYS A 21 -11.580 -5.559 1.973 1.00 0.00 C ATOM 348 CG LYS A 21 -12.748 -4.587 1.797 1.00 0.00 C ATOM 349 CD LYS A 21 -13.313 -4.723 0.382 1.00 0.00 C ATOM 350 CE LYS A 21 -14.720 -4.123 0.332 1.00 0.00 C ATOM 351 NZ LYS A 21 -15.639 -5.287 0.465 1.00 0.00 N ATOM 0 H LYS A 21 -9.679 -6.962 0.786 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.549 -4.059 0.762 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.834 -6.530 1.549 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.380 -5.716 3.033 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.525 -4.797 2.532 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.414 -3.564 1.970 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.664 -4.214 -0.330 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -13.344 -5.773 0.091 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -14.872 -3.406 1.138 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.889 -3.591 -0.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -16.625 -4.956 0.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -15.476 -5.950 -0.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -15.459 -5.770 1.368 1.00 0.00 H new ATOM 365 N TYR A 22 -8.454 -5.654 2.665 1.00 0.00 N ATOM 366 CA TYR A 22 -7.374 -5.402 3.664 1.00 0.00 C ATOM 367 C TYR A 22 -6.502 -4.226 3.214 1.00 0.00 C ATOM 368 O TYR A 22 -6.307 -3.271 3.938 1.00 0.00 O ATOM 369 CB TYR A 22 -6.561 -6.696 3.706 1.00 0.00 C ATOM 370 CG TYR A 22 -5.584 -6.636 4.856 1.00 0.00 C ATOM 371 CD1 TYR A 22 -4.407 -5.889 4.735 1.00 0.00 C ATOM 372 CD2 TYR A 22 -5.857 -7.326 6.043 1.00 0.00 C ATOM 373 CE1 TYR A 22 -3.502 -5.831 5.800 1.00 0.00 C ATOM 374 CE2 TYR A 22 -4.951 -7.268 7.110 1.00 0.00 C ATOM 375 CZ TYR A 22 -3.773 -6.520 6.988 1.00 0.00 C ATOM 376 OH TYR A 22 -2.881 -6.464 8.039 1.00 0.00 O ATOM 0 H TYR A 22 -8.505 -6.609 2.310 1.00 0.00 H new ATOM 0 HA TYR A 22 -7.770 -5.142 4.646 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -7.225 -7.552 3.823 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.026 -6.833 2.766 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.197 -5.357 3.819 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.765 -7.903 6.136 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -2.594 -5.254 5.706 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -5.161 -7.800 8.026 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.223 -6.997 8.787 1.00 0.00 H new ATOM 386 N CYS A 23 -5.977 -4.288 2.020 1.00 0.00 N ATOM 387 CA CYS A 23 -5.119 -3.173 1.518 1.00 0.00 C ATOM 388 C CYS A 23 -5.943 -1.878 1.445 1.00 0.00 C ATOM 389 O CYS A 23 -5.403 -0.790 1.417 1.00 0.00 O ATOM 390 CB CYS A 23 -4.654 -3.653 0.126 1.00 0.00 C ATOM 391 SG CYS A 23 -4.562 -2.278 -1.061 1.00 0.00 S ATOM 0 H CYS A 23 -6.105 -5.063 1.369 1.00 0.00 H new ATOM 0 HA CYS A 23 -4.269 -2.948 2.162 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.676 -4.126 0.212 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.343 -4.411 -0.247 1.00 0.00 H new ATOM 396 N ASN A 24 -7.242 -1.990 1.413 1.00 0.00 N ATOM 397 CA ASN A 24 -8.095 -0.767 1.340 1.00 0.00 C ATOM 398 C ASN A 24 -8.333 -0.196 2.741 1.00 0.00 C ATOM 399 O ASN A 24 -8.275 0.998 2.949 1.00 0.00 O ATOM 400 CB ASN A 24 -9.411 -1.242 0.725 1.00 0.00 C ATOM 401 CG ASN A 24 -10.065 -0.087 -0.034 1.00 0.00 C ATOM 402 OD1 ASN A 24 -9.864 1.138 0.367 1.00 0.00 O flip ATOM 403 ND2 ASN A 24 -10.767 -0.301 -1.002 1.00 0.00 N flip ATOM 0 H ASN A 24 -7.751 -2.874 1.434 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.630 0.025 0.753 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.228 -2.078 0.050 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.080 -1.603 1.506 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.925 -1.259 -1.316 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.199 0.477 -1.501 1.00 0.00 H new ATOM 410 N ASP A 25 -8.601 -1.034 3.704 1.00 0.00 N ATOM 411 CA ASP A 25 -8.840 -0.524 5.084 1.00 0.00 C ATOM 412 C ASP A 25 -7.609 0.241 5.573 1.00 0.00 C ATOM 413 O ASP A 25 -7.716 1.302 6.158 1.00 0.00 O ATOM 414 CB ASP A 25 -9.073 -1.771 5.940 1.00 0.00 C ATOM 415 CG ASP A 25 -9.657 -1.359 7.292 1.00 0.00 C ATOM 416 OD1 ASP A 25 -9.402 -0.241 7.711 1.00 0.00 O ATOM 417 OD2 ASP A 25 -10.350 -2.167 7.888 1.00 0.00 O ATOM 0 H ASP A 25 -8.665 -2.046 3.596 1.00 0.00 H new ATOM 0 HA ASP A 25 -9.687 0.160 5.133 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -9.754 -2.453 5.430 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -8.135 -2.306 6.085 1.00 0.00 H new ATOM 422 N LEU A 26 -6.440 -0.286 5.335 1.00 0.00 N ATOM 423 CA LEU A 26 -5.204 0.414 5.781 1.00 0.00 C ATOM 424 C LEU A 26 -4.969 1.658 4.918 1.00 0.00 C ATOM 425 O LEU A 26 -4.695 2.731 5.419 1.00 0.00 O ATOM 426 CB LEU A 26 -4.079 -0.603 5.585 1.00 0.00 C ATOM 427 CG LEU A 26 -3.754 -1.268 6.925 1.00 0.00 C ATOM 428 CD1 LEU A 26 -2.733 -2.388 6.710 1.00 0.00 C ATOM 429 CD2 LEU A 26 -3.171 -0.229 7.884 1.00 0.00 C ATOM 0 H LEU A 26 -6.288 -1.171 4.851 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.265 0.752 6.816 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.378 -1.356 4.856 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.193 -0.109 5.187 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.667 -1.685 7.350 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.504 -2.860 7.666 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.147 -3.131 6.029 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.821 -1.972 6.283 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.940 -0.703 8.838 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.260 0.190 7.457 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.897 0.568 8.042 1.00 0.00 H new ATOM 441 N CYS A 27 -5.084 1.523 3.625 1.00 0.00 N ATOM 442 CA CYS A 27 -4.873 2.695 2.731 1.00 0.00 C ATOM 443 C CYS A 27 -5.867 3.801 3.076 1.00 0.00 C ATOM 444 O CYS A 27 -5.531 4.969 3.092 1.00 0.00 O ATOM 445 CB CYS A 27 -5.125 2.157 1.324 1.00 0.00 C ATOM 446 SG CYS A 27 -3.546 1.700 0.568 1.00 0.00 S ATOM 0 H CYS A 27 -5.315 0.651 3.149 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.877 3.126 2.830 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -5.785 1.291 1.366 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.627 2.911 0.718 1.00 0.00 H new ATOM 451 N LYS A 28 -7.085 3.445 3.361 1.00 0.00 N ATOM 452 CA LYS A 28 -8.092 4.481 3.718 1.00 0.00 C ATOM 453 C LYS A 28 -7.678 5.152 5.025 1.00 0.00 C ATOM 454 O LYS A 28 -7.899 6.329 5.230 1.00 0.00 O ATOM 455 CB LYS A 28 -9.411 3.725 3.890 1.00 0.00 C ATOM 456 CG LYS A 28 -10.226 3.804 2.597 1.00 0.00 C ATOM 457 CD LYS A 28 -11.295 2.710 2.599 1.00 0.00 C ATOM 458 CE LYS A 28 -12.654 3.318 2.955 1.00 0.00 C ATOM 459 NZ LYS A 28 -13.474 3.175 1.719 1.00 0.00 N ATOM 0 H LYS A 28 -7.428 2.484 3.363 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.181 5.260 2.961 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.213 2.683 4.143 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.980 4.151 4.716 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.694 4.784 2.509 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -9.571 3.685 1.734 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.344 2.234 1.620 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.033 1.934 3.318 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.112 2.797 3.795 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.555 4.364 3.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.422 3.570 1.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.017 3.687 0.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.556 2.168 1.472 1.00 0.00 H new ATOM 473 N GLY A 29 -7.061 4.412 5.906 1.00 0.00 N ATOM 474 CA GLY A 29 -6.616 5.010 7.193 1.00 0.00 C ATOM 475 C GLY A 29 -5.774 6.242 6.884 1.00 0.00 C ATOM 476 O GLY A 29 -5.805 7.227 7.594 1.00 0.00 O ATOM 0 H GLY A 29 -6.847 3.422 5.789 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.477 5.282 7.803 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.035 4.288 7.766 1.00 0.00 H new ATOM 480 N LEU A 30 -5.031 6.198 5.812 1.00 0.00 N ATOM 481 CA LEU A 30 -4.198 7.372 5.439 1.00 0.00 C ATOM 482 C LEU A 30 -5.067 8.400 4.714 1.00 0.00 C ATOM 483 O LEU A 30 -4.889 9.588 4.880 1.00 0.00 O ATOM 484 CB LEU A 30 -3.120 6.815 4.507 1.00 0.00 C ATOM 485 CG LEU A 30 -2.369 5.682 5.212 1.00 0.00 C ATOM 486 CD1 LEU A 30 -2.729 4.345 4.560 1.00 0.00 C ATOM 487 CD2 LEU A 30 -0.862 5.917 5.091 1.00 0.00 C ATOM 0 H LEU A 30 -4.966 5.400 5.180 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.758 7.871 6.302 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.575 6.447 3.587 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.425 7.606 4.225 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.652 5.660 6.264 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.194 3.539 5.063 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.802 4.176 4.645 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.447 4.366 3.507 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.327 5.111 5.593 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.581 5.939 4.038 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.604 6.868 5.556 1.00 0.00 H new ATOM 499 N LYS A 31 -6.015 7.920 3.930 1.00 0.00 N ATOM 500 CA LYS A 31 -6.968 8.800 3.156 1.00 0.00 C ATOM 501 C LYS A 31 -7.239 8.192 1.772 1.00 0.00 C ATOM 502 O LYS A 31 -8.012 8.721 0.998 1.00 0.00 O ATOM 503 CB LYS A 31 -6.304 10.171 2.986 1.00 0.00 C ATOM 504 CG LYS A 31 -7.049 10.980 1.924 1.00 0.00 C ATOM 505 CD LYS A 31 -6.628 12.446 2.020 1.00 0.00 C ATOM 506 CE LYS A 31 -7.802 13.284 2.531 1.00 0.00 C ATOM 507 NZ LYS A 31 -8.128 14.212 1.412 1.00 0.00 N ATOM 0 H LYS A 31 -6.172 6.922 3.790 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.915 8.890 3.689 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.309 10.708 3.935 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -5.261 10.046 2.696 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -6.827 10.590 0.931 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.125 10.888 2.069 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -5.776 12.547 2.692 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -6.308 12.808 1.043 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -8.656 12.655 2.784 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -7.532 13.833 3.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -8.925 14.821 1.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -7.299 14.803 1.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -8.388 13.661 0.569 1.00 0.00 H new ATOM 521 N ALA A 32 -6.606 7.094 1.447 1.00 0.00 N ATOM 522 CA ALA A 32 -6.829 6.474 0.109 1.00 0.00 C ATOM 523 C ALA A 32 -8.118 5.653 0.112 1.00 0.00 C ATOM 524 O ALA A 32 -8.129 4.500 0.495 1.00 0.00 O ATOM 525 CB ALA A 32 -5.618 5.568 -0.113 1.00 0.00 C ATOM 0 H ALA A 32 -5.946 6.602 2.049 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.932 7.220 -0.679 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.706 5.073 -1.080 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.707 6.167 -0.094 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.576 4.817 0.676 1.00 0.00 H new ATOM 531 N ASP A 33 -9.204 6.236 -0.312 1.00 0.00 N ATOM 532 CA ASP A 33 -10.492 5.485 -0.333 1.00 0.00 C ATOM 533 C ASP A 33 -10.414 4.327 -1.329 1.00 0.00 C ATOM 534 O ASP A 33 -10.808 3.215 -1.038 1.00 0.00 O ATOM 535 CB ASP A 33 -11.537 6.507 -0.781 1.00 0.00 C ATOM 536 CG ASP A 33 -11.801 7.500 0.353 1.00 0.00 C ATOM 537 OD1 ASP A 33 -10.956 7.609 1.228 1.00 0.00 O ATOM 538 OD2 ASP A 33 -12.843 8.134 0.328 1.00 0.00 O ATOM 0 H ASP A 33 -9.257 7.199 -0.645 1.00 0.00 H new ATOM 0 HA ASP A 33 -10.733 5.052 0.638 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -11.187 7.036 -1.667 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -12.462 6.000 -1.057 1.00 0.00 H new ATOM 543 N SER A 34 -9.910 4.581 -2.502 1.00 0.00 N ATOM 544 CA SER A 34 -9.808 3.498 -3.520 1.00 0.00 C ATOM 545 C SER A 34 -8.518 2.699 -3.318 1.00 0.00 C ATOM 546 O SER A 34 -7.535 2.905 -4.001 1.00 0.00 O ATOM 547 CB SER A 34 -9.788 4.220 -4.867 1.00 0.00 C ATOM 548 OG SER A 34 -9.297 5.541 -4.685 1.00 0.00 O ATOM 0 H SER A 34 -9.563 5.492 -2.802 1.00 0.00 H new ATOM 0 HA SER A 34 -10.633 2.789 -3.451 1.00 0.00 H new ATOM 0 HB2 SER A 34 -9.157 3.679 -5.573 1.00 0.00 H new ATOM 0 HB3 SER A 34 -10.791 4.248 -5.292 1.00 0.00 H new ATOM 0 HG SER A 34 -8.368 5.505 -4.376 1.00 0.00 H new ATOM 554 N GLY A 35 -8.517 1.786 -2.386 1.00 0.00 N ATOM 555 CA GLY A 35 -7.293 0.971 -2.141 1.00 0.00 C ATOM 556 C GLY A 35 -7.608 -0.506 -2.382 1.00 0.00 C ATOM 557 O GLY A 35 -8.226 -1.158 -1.566 1.00 0.00 O ATOM 0 H GLY A 35 -9.311 1.569 -1.783 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.489 1.295 -2.802 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.944 1.117 -1.119 1.00 0.00 H new ATOM 561 N TYR A 36 -7.188 -1.039 -3.495 1.00 0.00 N ATOM 562 CA TYR A 36 -7.466 -2.477 -3.784 1.00 0.00 C ATOM 563 C TYR A 36 -6.166 -3.216 -4.116 1.00 0.00 C ATOM 564 O TYR A 36 -5.360 -2.752 -4.898 1.00 0.00 O ATOM 565 CB TYR A 36 -8.400 -2.465 -4.996 1.00 0.00 C ATOM 566 CG TYR A 36 -7.668 -1.910 -6.195 1.00 0.00 C ATOM 567 CD1 TYR A 36 -7.511 -0.526 -6.340 1.00 0.00 C ATOM 568 CD2 TYR A 36 -7.148 -2.779 -7.163 1.00 0.00 C ATOM 569 CE1 TYR A 36 -6.834 -0.012 -7.453 1.00 0.00 C ATOM 570 CE2 TYR A 36 -6.471 -2.263 -8.275 1.00 0.00 C ATOM 571 CZ TYR A 36 -6.314 -0.880 -8.420 1.00 0.00 C ATOM 572 OH TYR A 36 -5.647 -0.373 -9.516 1.00 0.00 O ATOM 0 H TYR A 36 -6.665 -0.544 -4.217 1.00 0.00 H new ATOM 0 HA TYR A 36 -7.911 -2.989 -2.930 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -8.751 -3.475 -5.207 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -9.281 -1.859 -4.783 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -7.912 0.144 -5.594 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -7.269 -3.846 -7.052 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -6.713 1.055 -7.565 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -6.070 -2.933 -9.021 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.780 -0.014 -9.234 1.00 0.00 H new ATOM 582 N CYS A 37 -5.956 -4.364 -3.529 1.00 0.00 N ATOM 583 CA CYS A 37 -4.709 -5.131 -3.815 1.00 0.00 C ATOM 584 C CYS A 37 -4.888 -5.977 -5.076 1.00 0.00 C ATOM 585 O CYS A 37 -5.831 -6.733 -5.201 1.00 0.00 O ATOM 586 CB CYS A 37 -4.498 -6.027 -2.593 1.00 0.00 C ATOM 587 SG CYS A 37 -2.944 -5.583 -1.775 1.00 0.00 S ATOM 0 H CYS A 37 -6.593 -4.803 -2.865 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.855 -4.476 -3.989 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -5.331 -5.915 -1.899 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -4.475 -7.074 -2.897 1.00 0.00 H new ATOM 592 N TRP A 38 -3.988 -5.855 -6.015 1.00 0.00 N ATOM 593 CA TRP A 38 -4.108 -6.651 -7.269 1.00 0.00 C ATOM 594 C TRP A 38 -3.607 -8.080 -7.040 1.00 0.00 C ATOM 595 O TRP A 38 -2.618 -8.302 -6.370 1.00 0.00 O ATOM 596 CB TRP A 38 -3.221 -5.925 -8.280 1.00 0.00 C ATOM 597 CG TRP A 38 -3.864 -5.970 -9.629 1.00 0.00 C ATOM 598 CD1 TRP A 38 -3.231 -6.291 -10.781 1.00 0.00 C ATOM 599 CD2 TRP A 38 -5.249 -5.692 -9.986 1.00 0.00 C ATOM 600 NE1 TRP A 38 -4.139 -6.226 -11.822 1.00 0.00 N ATOM 601 CE2 TRP A 38 -5.396 -5.862 -11.383 1.00 0.00 C ATOM 602 CE3 TRP A 38 -6.381 -5.314 -9.241 1.00 0.00 C ATOM 603 CZ2 TRP A 38 -6.622 -5.664 -12.019 1.00 0.00 C ATOM 604 CZ3 TRP A 38 -7.617 -5.114 -9.878 1.00 0.00 C ATOM 605 CH2 TRP A 38 -7.736 -5.288 -11.264 1.00 0.00 C ATOM 0 H TRP A 38 -3.176 -5.239 -5.967 1.00 0.00 H new ATOM 0 HA TRP A 38 -5.139 -6.730 -7.613 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -3.071 -4.891 -7.971 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -2.237 -6.392 -8.318 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -2.188 -6.555 -10.873 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -3.908 -6.423 -12.796 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -6.299 -5.177 -8.173 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -6.709 -5.800 -13.087 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -8.480 -4.825 -9.297 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -8.689 -5.131 -11.748 1.00 0.00 H new ATOM 616 N GLY A 39 -4.283 -9.051 -7.594 1.00 0.00 N ATOM 617 CA GLY A 39 -3.847 -10.465 -7.411 1.00 0.00 C ATOM 618 C GLY A 39 -2.892 -10.854 -8.540 1.00 0.00 C ATOM 619 O GLY A 39 -2.578 -12.012 -8.729 1.00 0.00 O ATOM 0 H GLY A 39 -5.119 -8.926 -8.165 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.354 -10.583 -6.446 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.713 -11.127 -7.409 1.00 0.00 H new ATOM 623 N TRP A 40 -2.429 -9.895 -9.292 1.00 0.00 N ATOM 624 CA TRP A 40 -1.494 -10.208 -10.410 1.00 0.00 C ATOM 625 C TRP A 40 -0.068 -9.804 -10.033 1.00 0.00 C ATOM 626 O TRP A 40 0.789 -10.638 -9.815 1.00 0.00 O ATOM 627 CB TRP A 40 -1.992 -9.372 -11.590 1.00 0.00 C ATOM 628 CG TRP A 40 -1.038 -9.497 -12.727 1.00 0.00 C ATOM 629 CD1 TRP A 40 -0.526 -8.463 -13.427 1.00 0.00 C ATOM 630 CD2 TRP A 40 -0.477 -10.706 -13.309 1.00 0.00 C ATOM 631 NE1 TRP A 40 0.314 -8.960 -14.404 1.00 0.00 N ATOM 632 CE2 TRP A 40 0.379 -10.339 -14.372 1.00 0.00 C ATOM 633 CE3 TRP A 40 -0.627 -12.073 -13.019 1.00 0.00 C ATOM 634 CZ2 TRP A 40 1.063 -11.295 -15.124 1.00 0.00 C ATOM 635 CZ3 TRP A 40 0.060 -13.039 -13.773 1.00 0.00 C ATOM 636 CH2 TRP A 40 0.904 -12.650 -14.824 1.00 0.00 C ATOM 0 H TRP A 40 -2.657 -8.907 -9.181 1.00 0.00 H new ATOM 0 HA TRP A 40 -1.473 -11.272 -10.645 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -2.983 -9.708 -11.895 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -2.087 -8.327 -11.294 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.738 -7.419 -13.252 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.825 -8.379 -15.069 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -1.274 -12.383 -12.212 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 1.711 -10.989 -15.932 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -0.062 -14.087 -13.542 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.430 -13.397 -15.400 1.00 0.00 H new ATOM 647 N THR A 41 0.190 -8.530 -9.956 1.00 0.00 N ATOM 648 CA THR A 41 1.560 -8.064 -9.594 1.00 0.00 C ATOM 649 C THR A 41 1.568 -6.547 -9.383 1.00 0.00 C ATOM 650 O THR A 41 2.546 -5.879 -9.653 1.00 0.00 O ATOM 651 CB THR A 41 2.434 -8.442 -10.790 1.00 0.00 C ATOM 652 OG1 THR A 41 3.796 -8.181 -10.479 1.00 0.00 O ATOM 653 CG2 THR A 41 2.019 -7.618 -12.010 1.00 0.00 C ATOM 0 H THR A 41 -0.489 -7.788 -10.128 1.00 0.00 H new ATOM 0 HA THR A 41 1.917 -8.514 -8.667 1.00 0.00 H new ATOM 0 HB THR A 41 2.308 -9.502 -11.012 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.867 -7.317 -10.022 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.643 -7.889 -12.861 1.00 0.00 H new ATOM 0 HG22 THR A 41 0.974 -7.820 -12.247 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.143 -6.557 -11.792 1.00 0.00 H new ATOM 661 N LEU A 42 0.486 -5.998 -8.902 1.00 0.00 N ATOM 662 CA LEU A 42 0.437 -4.525 -8.675 1.00 0.00 C ATOM 663 C LEU A 42 0.372 -4.222 -7.175 1.00 0.00 C ATOM 664 O LEU A 42 0.087 -3.112 -6.769 1.00 0.00 O ATOM 665 CB LEU A 42 -0.839 -4.058 -9.377 1.00 0.00 C ATOM 666 CG LEU A 42 -0.482 -3.468 -10.742 1.00 0.00 C ATOM 667 CD1 LEU A 42 -1.434 -4.021 -11.804 1.00 0.00 C ATOM 668 CD2 LEU A 42 -0.607 -1.944 -10.688 1.00 0.00 C ATOM 0 H LEU A 42 -0.365 -6.504 -8.657 1.00 0.00 H new ATOM 0 HA LEU A 42 1.321 -4.017 -9.061 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.527 -4.895 -9.499 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -1.350 -3.312 -8.768 1.00 0.00 H new ATOM 0 HG LEU A 42 0.542 -3.740 -10.997 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -1.179 -3.600 -12.776 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.344 -5.107 -11.844 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -2.459 -3.751 -11.550 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -0.353 -1.523 -11.661 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -1.631 -1.672 -10.431 1.00 0.00 H new ATOM 0 HD23 LEU A 42 0.073 -1.550 -9.933 1.00 0.00 H new ATOM 680 N SER A 43 0.641 -5.197 -6.350 1.00 0.00 N ATOM 681 CA SER A 43 0.602 -4.966 -4.880 1.00 0.00 C ATOM 682 C SER A 43 -0.635 -4.155 -4.487 1.00 0.00 C ATOM 683 O SER A 43 -1.558 -3.991 -5.259 1.00 0.00 O ATOM 684 CB SER A 43 1.866 -4.170 -4.575 1.00 0.00 C ATOM 685 OG SER A 43 1.818 -3.732 -3.225 1.00 0.00 O ATOM 0 H SER A 43 0.887 -6.146 -6.633 1.00 0.00 H new ATOM 0 HA SER A 43 0.553 -5.903 -4.325 1.00 0.00 H new ATOM 0 HB2 SER A 43 2.749 -4.787 -4.740 1.00 0.00 H new ATOM 0 HB3 SER A 43 1.944 -3.315 -5.246 1.00 0.00 H new ATOM 0 HG SER A 43 1.518 -2.800 -3.194 1.00 0.00 H new ATOM 691 N CYS A 44 -0.652 -3.645 -3.284 1.00 0.00 N ATOM 692 CA CYS A 44 -1.819 -2.839 -2.828 1.00 0.00 C ATOM 693 C CYS A 44 -1.867 -1.521 -3.600 1.00 0.00 C ATOM 694 O CYS A 44 -1.000 -0.687 -3.467 1.00 0.00 O ATOM 695 CB CYS A 44 -1.562 -2.590 -1.340 1.00 0.00 C ATOM 696 SG CYS A 44 -2.775 -1.411 -0.693 1.00 0.00 S ATOM 0 H CYS A 44 0.094 -3.753 -2.597 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.772 -3.341 -2.995 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.625 -3.529 -0.789 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.553 -2.203 -1.196 1.00 0.00 H new ATOM 701 N TYR A 45 -2.870 -1.329 -4.412 1.00 0.00 N ATOM 702 CA TYR A 45 -2.958 -0.061 -5.192 1.00 0.00 C ATOM 703 C TYR A 45 -3.931 0.907 -4.516 1.00 0.00 C ATOM 704 O TYR A 45 -5.082 0.590 -4.293 1.00 0.00 O ATOM 705 CB TYR A 45 -3.483 -0.474 -6.568 1.00 0.00 C ATOM 706 CG TYR A 45 -3.330 0.680 -7.535 1.00 0.00 C ATOM 707 CD1 TYR A 45 -4.005 1.886 -7.305 1.00 0.00 C ATOM 708 CD2 TYR A 45 -2.511 0.542 -8.662 1.00 0.00 C ATOM 709 CE1 TYR A 45 -3.860 2.952 -8.201 1.00 0.00 C ATOM 710 CE2 TYR A 45 -2.367 1.608 -9.559 1.00 0.00 C ATOM 711 CZ TYR A 45 -3.042 2.813 -9.328 1.00 0.00 C ATOM 712 OH TYR A 45 -2.900 3.864 -10.212 1.00 0.00 O ATOM 0 H TYR A 45 -3.629 -1.992 -4.569 1.00 0.00 H new ATOM 0 HA TYR A 45 -1.997 0.448 -5.260 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.934 -1.343 -6.932 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -4.531 -0.766 -6.496 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.637 1.993 -6.436 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -1.990 -0.387 -8.840 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -4.380 3.882 -8.022 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -1.736 1.501 -10.429 1.00 0.00 H new ATOM 0 HH TYR A 45 -2.297 3.601 -10.938 1.00 0.00 H new ATOM 722 N CYS A 46 -3.479 2.085 -4.193 1.00 0.00 N ATOM 723 CA CYS A 46 -4.380 3.074 -3.538 1.00 0.00 C ATOM 724 C CYS A 46 -4.212 4.448 -4.185 1.00 0.00 C ATOM 725 O CYS A 46 -3.114 4.956 -4.313 1.00 0.00 O ATOM 726 CB CYS A 46 -3.938 3.113 -2.076 1.00 0.00 C ATOM 727 SG CYS A 46 -3.987 1.441 -1.386 1.00 0.00 S ATOM 0 H CYS A 46 -2.525 2.407 -4.354 1.00 0.00 H new ATOM 0 HA CYS A 46 -5.431 2.801 -3.636 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -2.929 3.520 -2.001 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -4.591 3.773 -1.505 1.00 0.00 H new ATOM 732 N GLN A 47 -5.290 5.055 -4.591 1.00 0.00 N ATOM 733 CA GLN A 47 -5.193 6.397 -5.226 1.00 0.00 C ATOM 734 C GLN A 47 -5.938 7.429 -4.376 1.00 0.00 C ATOM 735 O GLN A 47 -7.035 7.187 -3.911 1.00 0.00 O ATOM 736 CB GLN A 47 -5.866 6.239 -6.590 1.00 0.00 C ATOM 737 CG GLN A 47 -5.068 7.006 -7.645 1.00 0.00 C ATOM 738 CD GLN A 47 -5.952 7.266 -8.866 1.00 0.00 C ATOM 739 OE1 GLN A 47 -5.546 7.027 -9.987 1.00 0.00 O ATOM 740 NE2 GLN A 47 -7.153 7.749 -8.697 1.00 0.00 N ATOM 0 H GLN A 47 -6.235 4.680 -4.511 1.00 0.00 H new ATOM 0 HA GLN A 47 -4.163 6.741 -5.320 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -5.924 5.184 -6.859 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -6.889 6.614 -6.548 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.713 7.950 -7.232 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.187 6.434 -7.936 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -7.494 7.950 -7.757 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -7.750 7.926 -9.505 1.00 0.00 H new ATOM 749 N GLY A 48 -5.354 8.575 -4.165 1.00 0.00 N ATOM 750 CA GLY A 48 -6.035 9.613 -3.341 1.00 0.00 C ATOM 751 C GLY A 48 -5.470 9.591 -1.920 1.00 0.00 C ATOM 752 O GLY A 48 -6.199 9.659 -0.951 1.00 0.00 O ATOM 0 H GLY A 48 -4.437 8.838 -4.526 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -5.890 10.598 -3.786 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -7.109 9.428 -3.319 1.00 0.00 H new ATOM 756 N LEU A 49 -4.175 9.502 -1.789 1.00 0.00 N ATOM 757 CA LEU A 49 -3.561 9.484 -0.426 1.00 0.00 C ATOM 758 C LEU A 49 -2.690 10.728 -0.232 1.00 0.00 C ATOM 759 O LEU A 49 -2.475 11.484 -1.159 1.00 0.00 O ATOM 760 CB LEU A 49 -2.709 8.200 -0.343 1.00 0.00 C ATOM 761 CG LEU A 49 -2.322 7.696 -1.739 1.00 0.00 C ATOM 762 CD1 LEU A 49 -1.159 6.709 -1.619 1.00 0.00 C ATOM 763 CD2 LEU A 49 -3.521 6.986 -2.376 1.00 0.00 C ATOM 0 H LEU A 49 -3.514 9.441 -2.564 1.00 0.00 H new ATOM 0 HA LEU A 49 -4.320 9.492 0.356 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -1.808 8.396 0.238 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -3.266 7.425 0.184 1.00 0.00 H new ATOM 0 HG LEU A 49 -2.024 8.541 -2.360 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -0.883 6.350 -2.610 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -0.304 7.208 -1.163 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -1.460 5.865 -0.998 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -3.247 6.628 -3.368 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.816 6.141 -1.754 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -4.354 7.683 -2.460 1.00 0.00 H new ATOM 775 N PRO A 50 -2.225 10.907 0.975 1.00 0.00 N ATOM 776 CA PRO A 50 -1.378 12.081 1.299 1.00 0.00 C ATOM 777 C PRO A 50 0.012 11.931 0.675 1.00 0.00 C ATOM 778 O PRO A 50 0.454 10.841 0.374 1.00 0.00 O ATOM 779 CB PRO A 50 -1.294 12.050 2.823 1.00 0.00 C ATOM 780 CG PRO A 50 -1.534 10.622 3.194 1.00 0.00 C ATOM 781 CD PRO A 50 -2.442 10.043 2.141 1.00 0.00 C ATOM 0 HA PRO A 50 -1.782 13.018 0.916 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -0.319 12.390 3.172 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -2.040 12.705 3.273 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -0.594 10.071 3.239 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -1.992 10.551 4.180 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -2.189 9.005 1.922 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -3.484 10.057 2.460 1.00 0.00 H new ATOM 789 N ASP A 51 0.707 13.020 0.482 1.00 0.00 N ATOM 790 CA ASP A 51 2.070 12.938 -0.120 1.00 0.00 C ATOM 791 C ASP A 51 2.975 12.067 0.754 1.00 0.00 C ATOM 792 O ASP A 51 3.988 11.564 0.308 1.00 0.00 O ATOM 793 CB ASP A 51 2.579 14.379 -0.149 1.00 0.00 C ATOM 794 CG ASP A 51 3.959 14.422 -0.806 1.00 0.00 C ATOM 795 OD1 ASP A 51 4.118 13.807 -1.848 1.00 0.00 O ATOM 796 OD2 ASP A 51 4.836 15.070 -0.257 1.00 0.00 O ATOM 0 H ASP A 51 0.391 13.961 0.715 1.00 0.00 H new ATOM 0 HA ASP A 51 2.058 12.492 -1.115 1.00 0.00 H new ATOM 0 HB2 ASP A 51 1.883 15.010 -0.701 1.00 0.00 H new ATOM 0 HB3 ASP A 51 2.635 14.776 0.865 1.00 0.00 H new ATOM 801 N ASN A 52 2.617 11.883 1.995 1.00 0.00 N ATOM 802 CA ASN A 52 3.454 11.041 2.897 1.00 0.00 C ATOM 803 C ASN A 52 3.101 9.563 2.712 1.00 0.00 C ATOM 804 O ASN A 52 3.572 8.705 3.432 1.00 0.00 O ATOM 805 CB ASN A 52 3.101 11.506 4.310 1.00 0.00 C ATOM 806 CG ASN A 52 4.372 11.579 5.158 1.00 0.00 C ATOM 807 OD1 ASN A 52 5.410 11.994 4.682 1.00 0.00 O ATOM 808 ND2 ASN A 52 4.334 11.193 6.404 1.00 0.00 N ATOM 0 H ASN A 52 1.781 12.279 2.424 1.00 0.00 H new ATOM 0 HA ASN A 52 4.519 11.142 2.690 1.00 0.00 H new ATOM 0 HB2 ASN A 52 2.620 12.483 4.273 1.00 0.00 H new ATOM 0 HB3 ASN A 52 2.388 10.817 4.763 1.00 0.00 H new ATOM 0 HD21 ASN A 52 5.176 11.240 6.978 1.00 0.00 H new ATOM 0 HD22 ASN A 52 3.463 10.845 6.804 1.00 0.00 H new ATOM 815 N ALA A 53 2.271 9.262 1.750 1.00 0.00 N ATOM 816 CA ALA A 53 1.880 7.842 1.513 1.00 0.00 C ATOM 817 C ALA A 53 3.103 7.017 1.099 1.00 0.00 C ATOM 818 O ALA A 53 3.593 7.128 -0.006 1.00 0.00 O ATOM 819 CB ALA A 53 0.863 7.900 0.374 1.00 0.00 C ATOM 0 H ALA A 53 1.846 9.939 1.117 1.00 0.00 H new ATOM 0 HA ALA A 53 1.469 7.371 2.406 1.00 0.00 H new ATOM 0 HB1 ALA A 53 0.524 6.891 0.137 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.011 8.508 0.678 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.328 8.342 -0.507 1.00 0.00 H new ATOM 825 N ARG A 54 3.595 6.185 1.978 1.00 0.00 N ATOM 826 CA ARG A 54 4.782 5.351 1.629 1.00 0.00 C ATOM 827 C ARG A 54 4.440 4.418 0.465 1.00 0.00 C ATOM 828 O ARG A 54 3.291 4.108 0.228 1.00 0.00 O ATOM 829 CB ARG A 54 5.088 4.549 2.893 1.00 0.00 C ATOM 830 CG ARG A 54 3.805 3.893 3.404 1.00 0.00 C ATOM 831 CD ARG A 54 3.980 2.372 3.411 1.00 0.00 C ATOM 832 NE ARG A 54 3.765 1.968 4.828 1.00 0.00 N ATOM 833 CZ ARG A 54 4.521 2.464 5.769 1.00 0.00 C ATOM 834 NH1 ARG A 54 5.667 3.007 5.465 1.00 0.00 N ATOM 835 NH2 ARG A 54 4.129 2.420 7.014 1.00 0.00 N ATOM 0 H ARG A 54 3.228 6.047 2.920 1.00 0.00 H new ATOM 0 HA ARG A 54 5.636 5.951 1.315 1.00 0.00 H new ATOM 0 HB2 ARG A 54 5.839 3.788 2.681 1.00 0.00 H new ATOM 0 HB3 ARG A 54 5.505 5.203 3.659 1.00 0.00 H new ATOM 0 HG2 ARG A 54 3.577 4.249 4.409 1.00 0.00 H new ATOM 0 HG3 ARG A 54 2.964 4.170 2.769 1.00 0.00 H new ATOM 0 HD2 ARG A 54 3.261 1.889 2.749 1.00 0.00 H new ATOM 0 HD3 ARG A 54 4.974 2.087 3.065 1.00 0.00 H new ATOM 0 HE ARG A 54 3.027 1.304 5.063 1.00 0.00 H new ATOM 0 HH11 ARG A 54 5.972 3.044 4.492 1.00 0.00 H new ATOM 0 HH12 ARG A 54 6.258 3.395 6.200 1.00 0.00 H new ATOM 0 HH21 ARG A 54 3.231 1.998 7.251 1.00 0.00 H new ATOM 0 HH22 ARG A 54 4.720 2.808 7.749 1.00 0.00 H new ATOM 849 N ILE A 55 5.428 3.976 -0.267 1.00 0.00 N ATOM 850 CA ILE A 55 5.157 3.068 -1.423 1.00 0.00 C ATOM 851 C ILE A 55 6.261 2.011 -1.538 1.00 0.00 C ATOM 852 O ILE A 55 7.197 1.990 -0.765 1.00 0.00 O ATOM 853 CB ILE A 55 5.183 3.973 -2.655 1.00 0.00 C ATOM 854 CG1 ILE A 55 4.386 5.252 -2.383 1.00 0.00 C ATOM 855 CG2 ILE A 55 4.570 3.241 -3.850 1.00 0.00 C ATOM 856 CD1 ILE A 55 2.894 4.918 -2.308 1.00 0.00 C ATOM 0 H ILE A 55 6.411 4.203 -0.116 1.00 0.00 H new ATOM 0 HA ILE A 55 4.209 2.542 -1.312 1.00 0.00 H new ATOM 0 HB ILE A 55 6.218 4.233 -2.878 1.00 0.00 H new ATOM 0 HG12 ILE A 55 4.715 5.706 -1.449 1.00 0.00 H new ATOM 0 HG13 ILE A 55 4.567 5.981 -3.173 1.00 0.00 H new ATOM 0 HG21 ILE A 55 4.591 3.891 -4.725 1.00 0.00 H new ATOM 0 HG22 ILE A 55 5.143 2.337 -4.056 1.00 0.00 H new ATOM 0 HG23 ILE A 55 3.538 2.973 -3.622 1.00 0.00 H new ATOM 0 HD11 ILE A 55 2.327 5.828 -2.114 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.571 4.483 -3.254 1.00 0.00 H new ATOM 0 HD13 ILE A 55 2.721 4.204 -1.502 1.00 0.00 H new ATOM 868 N LYS A 56 6.161 1.145 -2.510 1.00 0.00 N ATOM 869 CA LYS A 56 7.209 0.098 -2.691 1.00 0.00 C ATOM 870 C LYS A 56 8.570 0.753 -2.944 1.00 0.00 C ATOM 871 O LYS A 56 8.988 0.919 -4.073 1.00 0.00 O ATOM 872 CB LYS A 56 6.763 -0.694 -3.920 1.00 0.00 C ATOM 873 CG LYS A 56 6.712 0.237 -5.135 1.00 0.00 C ATOM 874 CD LYS A 56 7.693 -0.259 -6.199 1.00 0.00 C ATOM 875 CE LYS A 56 8.300 0.938 -6.934 1.00 0.00 C ATOM 876 NZ LYS A 56 8.078 0.656 -8.380 1.00 0.00 N ATOM 0 H LYS A 56 5.399 1.117 -3.187 1.00 0.00 H new ATOM 0 HA LYS A 56 7.318 -0.536 -1.811 1.00 0.00 H new ATOM 0 HB2 LYS A 56 7.454 -1.516 -4.107 1.00 0.00 H new ATOM 0 HB3 LYS A 56 5.782 -1.136 -3.745 1.00 0.00 H new ATOM 0 HG2 LYS A 56 5.701 0.266 -5.542 1.00 0.00 H new ATOM 0 HG3 LYS A 56 6.965 1.255 -4.838 1.00 0.00 H new ATOM 0 HD2 LYS A 56 8.481 -0.851 -5.734 1.00 0.00 H new ATOM 0 HD3 LYS A 56 7.180 -0.911 -6.906 1.00 0.00 H new ATOM 0 HE2 LYS A 56 7.819 1.870 -6.635 1.00 0.00 H new ATOM 0 HE3 LYS A 56 9.362 1.041 -6.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 8.468 1.434 -8.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 8.553 -0.233 -8.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 7.058 0.570 -8.564 1.00 0.00 H new ATOM 890 N ARG A 57 9.264 1.125 -1.904 1.00 0.00 N ATOM 891 CA ARG A 57 10.597 1.770 -2.090 1.00 0.00 C ATOM 892 C ARG A 57 11.715 0.792 -1.722 1.00 0.00 C ATOM 893 O ARG A 57 12.875 1.028 -1.998 1.00 0.00 O ATOM 894 CB ARG A 57 10.591 2.965 -1.138 1.00 0.00 C ATOM 895 CG ARG A 57 9.768 4.098 -1.755 1.00 0.00 C ATOM 896 CD ARG A 57 8.764 4.623 -0.726 1.00 0.00 C ATOM 897 NE ARG A 57 9.495 5.688 0.016 1.00 0.00 N ATOM 898 CZ ARG A 57 9.980 6.715 -0.628 1.00 0.00 C ATOM 899 NH1 ARG A 57 9.609 6.950 -1.857 1.00 0.00 N ATOM 900 NH2 ARG A 57 10.835 7.509 -0.041 1.00 0.00 N ATOM 0 H ARG A 57 8.968 1.011 -0.935 1.00 0.00 H new ATOM 0 HA ARG A 57 10.771 2.072 -3.123 1.00 0.00 H new ATOM 0 HB2 ARG A 57 10.169 2.676 -0.175 1.00 0.00 H new ATOM 0 HB3 ARG A 57 11.611 3.301 -0.951 1.00 0.00 H new ATOM 0 HG2 ARG A 57 10.426 4.904 -2.080 1.00 0.00 H new ATOM 0 HG3 ARG A 57 9.243 3.739 -2.640 1.00 0.00 H new ATOM 0 HD2 ARG A 57 7.873 5.021 -1.211 1.00 0.00 H new ATOM 0 HD3 ARG A 57 8.435 3.829 -0.055 1.00 0.00 H new ATOM 0 HE ARG A 57 9.616 5.615 1.026 1.00 0.00 H new ATOM 0 HH11 ARG A 57 8.940 6.331 -2.315 1.00 0.00 H new ATOM 0 HH12 ARG A 57 9.988 7.752 -2.360 1.00 0.00 H new ATOM 0 HH21 ARG A 57 11.124 7.327 0.920 1.00 0.00 H new ATOM 0 HH22 ARG A 57 11.214 8.311 -0.544 1.00 0.00 H new ATOM 914 N SER A 58 11.375 -0.303 -1.102 1.00 0.00 N ATOM 915 CA SER A 58 12.418 -1.296 -0.718 1.00 0.00 C ATOM 916 C SER A 58 11.854 -2.717 -0.809 1.00 0.00 C ATOM 917 O SER A 58 10.662 -2.916 -0.928 1.00 0.00 O ATOM 918 CB SER A 58 12.777 -0.953 0.728 1.00 0.00 C ATOM 919 OG SER A 58 12.153 -1.885 1.602 1.00 0.00 O ATOM 0 H SER A 58 10.421 -0.554 -0.844 1.00 0.00 H new ATOM 0 HA SER A 58 13.288 -1.257 -1.374 1.00 0.00 H new ATOM 0 HB2 SER A 58 13.858 -0.979 0.862 1.00 0.00 H new ATOM 0 HB3 SER A 58 12.451 0.060 0.965 1.00 0.00 H new ATOM 0 HG SER A 58 12.383 -1.668 2.530 1.00 0.00 H new ATOM 925 N GLY A 59 12.703 -3.707 -0.758 1.00 0.00 N ATOM 926 CA GLY A 59 12.212 -5.111 -0.844 1.00 0.00 C ATOM 927 C GLY A 59 13.128 -6.028 -0.031 1.00 0.00 C ATOM 928 O GLY A 59 13.368 -7.161 -0.397 1.00 0.00 O ATOM 0 H GLY A 59 13.713 -3.604 -0.661 1.00 0.00 H new ATOM 0 HA2 GLY A 59 11.191 -5.173 -0.467 1.00 0.00 H new ATOM 0 HA3 GLY A 59 12.188 -5.435 -1.884 1.00 0.00 H new ATOM 932 N ARG A 60 13.639 -5.553 1.073 1.00 0.00 N ATOM 933 CA ARG A 60 14.534 -6.409 1.904 1.00 0.00 C ATOM 934 C ARG A 60 14.191 -6.257 3.385 1.00 0.00 C ATOM 935 O ARG A 60 15.059 -6.191 4.231 1.00 0.00 O ATOM 936 CB ARG A 60 15.951 -5.909 1.618 1.00 0.00 C ATOM 937 CG ARG A 60 16.582 -6.760 0.514 1.00 0.00 C ATOM 938 CD ARG A 60 16.431 -6.046 -0.832 1.00 0.00 C ATOM 939 NE ARG A 60 16.204 -7.134 -1.824 1.00 0.00 N ATOM 940 CZ ARG A 60 17.173 -7.953 -2.126 1.00 0.00 C ATOM 941 NH1 ARG A 60 18.084 -7.596 -2.990 1.00 0.00 N ATOM 942 NH2 ARG A 60 17.230 -9.131 -1.569 1.00 0.00 N ATOM 0 H ARG A 60 13.476 -4.613 1.434 1.00 0.00 H new ATOM 0 HA ARG A 60 14.426 -7.467 1.666 1.00 0.00 H new ATOM 0 HB2 ARG A 60 15.924 -4.863 1.314 1.00 0.00 H new ATOM 0 HB3 ARG A 60 16.556 -5.962 2.523 1.00 0.00 H new ATOM 0 HG2 ARG A 60 17.636 -6.931 0.730 1.00 0.00 H new ATOM 0 HG3 ARG A 60 16.102 -7.738 0.475 1.00 0.00 H new ATOM 0 HD2 ARG A 60 15.595 -5.346 -0.816 1.00 0.00 H new ATOM 0 HD3 ARG A 60 17.324 -5.470 -1.075 1.00 0.00 H new ATOM 0 HE ARG A 60 15.291 -7.238 -2.267 1.00 0.00 H new ATOM 0 HH11 ARG A 60 18.038 -6.676 -3.429 1.00 0.00 H new ATOM 0 HH12 ARG A 60 18.842 -8.237 -3.226 1.00 0.00 H new ATOM 0 HH21 ARG A 60 16.516 -9.412 -0.897 1.00 0.00 H new ATOM 0 HH22 ARG A 60 17.988 -9.771 -1.806 1.00 0.00 H new ATOM 956 N CYS A 61 12.925 -6.219 3.690 1.00 0.00 N ATOM 957 CA CYS A 61 12.470 -6.087 5.112 1.00 0.00 C ATOM 958 C CYS A 61 13.331 -5.082 5.893 1.00 0.00 C ATOM 959 O CYS A 61 14.459 -5.355 6.253 1.00 0.00 O ATOM 960 CB CYS A 61 12.615 -7.489 5.704 1.00 0.00 C ATOM 961 SG CYS A 61 12.032 -7.490 7.418 1.00 0.00 S ATOM 0 H CYS A 61 12.170 -6.274 3.007 1.00 0.00 H new ATOM 0 HA CYS A 61 11.448 -5.713 5.169 1.00 0.00 H new ATOM 0 HB2 CYS A 61 12.042 -8.204 5.114 1.00 0.00 H new ATOM 0 HB3 CYS A 61 13.657 -7.805 5.664 1.00 0.00 H new ATOM 966 N ARG A 62 12.795 -3.926 6.170 1.00 0.00 N ATOM 967 CA ARG A 62 13.566 -2.902 6.934 1.00 0.00 C ATOM 968 C ARG A 62 13.470 -3.165 8.441 1.00 0.00 C ATOM 969 O ARG A 62 13.343 -2.251 9.229 1.00 0.00 O ATOM 970 CB ARG A 62 12.897 -1.571 6.588 1.00 0.00 C ATOM 971 CG ARG A 62 13.902 -0.656 5.888 1.00 0.00 C ATOM 972 CD ARG A 62 14.372 0.426 6.862 1.00 0.00 C ATOM 973 NE ARG A 62 13.129 1.130 7.283 1.00 0.00 N ATOM 974 CZ ARG A 62 12.338 1.653 6.386 1.00 0.00 C ATOM 975 NH1 ARG A 62 12.779 2.589 5.592 1.00 0.00 N ATOM 976 NH2 ARG A 62 11.104 1.238 6.282 1.00 0.00 N ATOM 0 H ARG A 62 11.853 -3.644 5.900 1.00 0.00 H new ATOM 0 HA ARG A 62 14.626 -2.915 6.679 1.00 0.00 H new ATOM 0 HB2 ARG A 62 12.036 -1.743 5.942 1.00 0.00 H new ATOM 0 HB3 ARG A 62 12.525 -1.093 7.494 1.00 0.00 H new ATOM 0 HG2 ARG A 62 14.754 -1.237 5.535 1.00 0.00 H new ATOM 0 HG3 ARG A 62 13.443 -0.197 5.012 1.00 0.00 H new ATOM 0 HD2 ARG A 62 14.888 -0.010 7.717 1.00 0.00 H new ATOM 0 HD3 ARG A 62 15.071 1.112 6.383 1.00 0.00 H new ATOM 0 HE ARG A 62 12.896 1.204 8.273 1.00 0.00 H new ATOM 0 HH11 ARG A 62 13.743 2.913 5.672 1.00 0.00 H new ATOM 0 HH12 ARG A 62 12.160 2.997 4.891 1.00 0.00 H new ATOM 0 HH21 ARG A 62 10.758 0.505 6.902 1.00 0.00 H new ATOM 0 HH22 ARG A 62 10.486 1.647 5.581 1.00 0.00 H new ATOM 990 N ALA A 63 13.529 -4.403 8.849 1.00 0.00 N ATOM 991 CA ALA A 63 13.441 -4.708 10.307 1.00 0.00 C ATOM 992 C ALA A 63 13.886 -6.147 10.576 1.00 0.00 C ATOM 993 CB ALA A 63 11.964 -4.527 10.659 1.00 0.00 C ATOM 0 H ALA A 63 13.634 -5.214 8.240 1.00 0.00 H new ATOM 0 HA ALA A 63 14.085 -4.062 10.904 1.00 0.00 H new ATOM 0 HB1 ALA A 63 11.815 -4.734 11.719 1.00 0.00 H new ATOM 0 HB2 ALA A 63 11.661 -3.502 10.443 1.00 0.00 H new ATOM 0 HB3 ALA A 63 11.362 -5.216 10.067 1.00 0.00 H new