USER MOD reduce.3.24.130724 H: found=0, std=0, add=484, rem=0, adj=12 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 Single : A 1 LYS N :NH3+ 156:sc= 0.7 (180deg=-0.84!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot -119:sc= 0.973 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -5.84! C(o=-5.8!,f=-5.1!) USER MOD Single : A 13 LYS NZ :NH3+ -118:sc= -0.033 (180deg=-0.474) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.259 X(o=-0.26,f=-0.68) USER MOD Single : A 20 ASN : amide:sc= -1.48 K(o=-1.5,f=-5.1!) 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 : amide:sc= -2.79! C(o=-2.8!,f=-13!) 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 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 47:sc= 1.36 USER MOD Single : A 41 THR OG1 : rot -55:sc= 0.00184 USER MOD Single : A 43 SER OG : rot 160:sc= -1.32! USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 52 ASN : amide:sc= -0.0615 X(o=-0.062,f=-0.45) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0.183 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.593 13.921 -1.874 1.00 0.00 N ATOM 2 CA LYS A 1 -3.179 13.666 -3.221 1.00 0.00 C ATOM 3 C LYS A 1 -2.184 12.897 -4.096 1.00 0.00 C ATOM 4 O LYS A 1 -1.774 13.361 -5.141 1.00 0.00 O ATOM 5 CB LYS A 1 -3.447 15.054 -3.806 1.00 0.00 C ATOM 6 CG LYS A 1 -2.148 15.864 -3.817 1.00 0.00 C ATOM 7 CD LYS A 1 -2.449 17.308 -4.222 1.00 0.00 C ATOM 8 CE LYS A 1 -3.127 17.325 -5.594 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.662 18.587 -6.236 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.055 14.748 -1.445 1.00 0.00 H new ATOM 0 H2 LYS A 1 -2.740 13.089 -1.268 1.00 0.00 H new ATOM 0 H3 LYS A 1 -1.574 14.104 -1.968 1.00 0.00 H new ATOM 0 HA LYS A 1 -4.086 13.063 -3.169 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -3.840 14.964 -4.819 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -4.204 15.569 -3.215 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.685 15.841 -2.831 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -1.437 15.421 -4.514 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -3.095 17.777 -3.480 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -1.526 17.887 -4.254 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.845 16.454 -6.185 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.213 17.307 -5.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.085 18.671 -7.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -2.951 19.399 -5.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -1.625 18.572 -6.320 1.00 0.00 H new ATOM 25 N ILE A 2 -1.796 11.724 -3.676 1.00 0.00 N ATOM 26 CA ILE A 2 -0.830 10.925 -4.483 1.00 0.00 C ATOM 27 C ILE A 2 -1.409 9.540 -4.779 1.00 0.00 C ATOM 28 O ILE A 2 -2.348 9.098 -4.146 1.00 0.00 O ATOM 29 CB ILE A 2 0.422 10.806 -3.612 1.00 0.00 C ATOM 30 CG1 ILE A 2 1.579 10.271 -4.461 1.00 0.00 C ATOM 31 CG2 ILE A 2 0.156 9.847 -2.450 1.00 0.00 C ATOM 32 CD1 ILE A 2 2.828 10.130 -3.589 1.00 0.00 C ATOM 0 H ILE A 2 -2.106 11.284 -2.809 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.612 11.393 -5.443 1.00 0.00 H new ATOM 0 HB ILE A 2 0.681 11.787 -3.214 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.312 9.306 -4.892 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.777 10.947 -5.292 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.051 9.766 -1.833 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.668 10.227 -1.846 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.105 8.864 -2.842 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.652 9.749 -4.192 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.098 11.104 -3.180 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.625 9.437 -2.773 1.00 0.00 H new ATOM 44 N ASP A 3 -0.854 8.853 -5.737 1.00 0.00 N ATOM 45 CA ASP A 3 -1.366 7.495 -6.079 1.00 0.00 C ATOM 46 C ASP A 3 -0.196 6.531 -6.281 1.00 0.00 C ATOM 47 O ASP A 3 0.787 6.859 -6.915 1.00 0.00 O ATOM 48 CB ASP A 3 -2.137 7.685 -7.386 1.00 0.00 C ATOM 49 CG ASP A 3 -3.338 8.602 -7.143 1.00 0.00 C ATOM 50 OD1 ASP A 3 -3.727 8.745 -5.996 1.00 0.00 O ATOM 51 OD2 ASP A 3 -3.847 9.145 -8.109 1.00 0.00 O ATOM 0 H ASP A 3 -0.066 9.173 -6.300 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.993 7.075 -5.293 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.485 8.116 -8.146 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.474 6.720 -7.765 1.00 0.00 H new ATOM 56 N GLY A 4 -0.287 5.344 -5.747 1.00 0.00 N ATOM 57 CA GLY A 4 0.832 4.372 -5.916 1.00 0.00 C ATOM 58 C GLY A 4 0.479 3.046 -5.240 1.00 0.00 C ATOM 59 O GLY A 4 -0.672 2.747 -4.997 1.00 0.00 O ATOM 0 H GLY A 4 -1.082 5.006 -5.204 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.026 4.209 -6.976 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.746 4.778 -5.483 1.00 0.00 H new ATOM 63 N TYR A 5 1.468 2.249 -4.936 1.00 0.00 N ATOM 64 CA TYR A 5 1.199 0.940 -4.275 1.00 0.00 C ATOM 65 C TYR A 5 1.910 0.888 -2.921 1.00 0.00 C ATOM 66 O TYR A 5 3.121 0.841 -2.860 1.00 0.00 O ATOM 67 CB TYR A 5 1.782 -0.115 -5.220 1.00 0.00 C ATOM 68 CG TYR A 5 1.361 0.173 -6.645 1.00 0.00 C ATOM 69 CD1 TYR A 5 1.937 1.241 -7.344 1.00 0.00 C ATOM 70 CD2 TYR A 5 0.398 -0.632 -7.267 1.00 0.00 C ATOM 71 CE1 TYR A 5 1.549 1.505 -8.663 1.00 0.00 C ATOM 72 CE2 TYR A 5 0.012 -0.368 -8.586 1.00 0.00 C ATOM 73 CZ TYR A 5 0.586 0.701 -9.283 1.00 0.00 C ATOM 74 OH TYR A 5 0.204 0.961 -10.583 1.00 0.00 O ATOM 0 H TYR A 5 2.452 2.449 -5.117 1.00 0.00 H new ATOM 0 HA TYR A 5 0.136 0.779 -4.093 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.870 -0.118 -5.148 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.440 -1.107 -4.925 1.00 0.00 H new ATOM 0 HD1 TYR A 5 2.681 1.861 -6.866 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -0.046 -1.456 -6.729 1.00 0.00 H new ATOM 0 HE1 TYR A 5 1.993 2.329 -9.202 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.729 -0.990 -9.066 1.00 0.00 H new ATOM 0 HH TYR A 5 -0.755 1.160 -10.608 1.00 0.00 H new ATOM 84 N PRO A 6 1.128 0.902 -1.877 1.00 0.00 N ATOM 85 CA PRO A 6 1.692 0.861 -0.504 1.00 0.00 C ATOM 86 C PRO A 6 2.253 -0.530 -0.185 1.00 0.00 C ATOM 87 O PRO A 6 1.724 -1.538 -0.610 1.00 0.00 O ATOM 88 CB PRO A 6 0.492 1.179 0.384 1.00 0.00 C ATOM 89 CG PRO A 6 -0.702 0.776 -0.422 1.00 0.00 C ATOM 90 CD PRO A 6 -0.337 0.959 -1.872 1.00 0.00 C ATOM 0 HA PRO A 6 2.520 1.556 -0.364 1.00 0.00 H new ATOM 0 HB2 PRO A 6 0.539 0.628 1.323 1.00 0.00 H new ATOM 0 HB3 PRO A 6 0.458 2.239 0.637 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -0.971 -0.261 -0.220 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.567 1.387 -0.162 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.769 0.176 -2.495 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.701 1.911 -2.259 1.00 0.00 H new ATOM 98 N VAL A 7 3.323 -0.588 0.564 1.00 0.00 N ATOM 99 CA VAL A 7 3.923 -1.912 0.918 1.00 0.00 C ATOM 100 C VAL A 7 3.497 -2.331 2.328 1.00 0.00 C ATOM 101 O VAL A 7 2.611 -1.748 2.922 1.00 0.00 O ATOM 102 CB VAL A 7 5.437 -1.695 0.866 1.00 0.00 C ATOM 103 CG1 VAL A 7 5.876 -1.500 -0.585 1.00 0.00 C ATOM 104 CG2 VAL A 7 5.802 -0.453 1.681 1.00 0.00 C ATOM 0 H VAL A 7 3.809 0.223 0.947 1.00 0.00 H new ATOM 0 HA VAL A 7 3.599 -2.700 0.238 1.00 0.00 H new ATOM 0 HB VAL A 7 5.943 -2.566 1.284 1.00 0.00 H new ATOM 0 HG11 VAL A 7 6.954 -1.345 -0.621 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.617 -2.385 -1.166 1.00 0.00 H new ATOM 0 HG13 VAL A 7 5.371 -0.630 -1.004 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.880 -0.298 1.644 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.296 0.418 1.264 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.490 -0.593 2.716 1.00 0.00 H new ATOM 114 N ASP A 8 4.127 -3.340 2.866 1.00 0.00 N ATOM 115 CA ASP A 8 3.769 -3.806 4.236 1.00 0.00 C ATOM 116 C ASP A 8 4.273 -2.803 5.283 1.00 0.00 C ATOM 117 O ASP A 8 4.006 -1.621 5.195 1.00 0.00 O ATOM 118 CB ASP A 8 4.475 -5.155 4.384 1.00 0.00 C ATOM 119 CG ASP A 8 5.975 -4.974 4.141 1.00 0.00 C ATOM 120 OD1 ASP A 8 6.341 -4.684 3.013 1.00 0.00 O ATOM 121 OD2 ASP A 8 6.731 -5.128 5.086 1.00 0.00 O ATOM 0 H ASP A 8 4.877 -3.863 2.414 1.00 0.00 H new ATOM 0 HA ASP A 8 2.692 -3.894 4.383 1.00 0.00 H new ATOM 0 HB2 ASP A 8 4.303 -5.560 5.381 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.064 -5.872 3.674 1.00 0.00 H new ATOM 126 N TYR A 9 4.996 -3.257 6.275 1.00 0.00 N ATOM 127 CA TYR A 9 5.504 -2.317 7.314 1.00 0.00 C ATOM 128 C TYR A 9 7.036 -2.264 7.281 1.00 0.00 C ATOM 129 O TYR A 9 7.635 -1.242 7.546 1.00 0.00 O ATOM 130 CB TYR A 9 5.014 -2.894 8.643 1.00 0.00 C ATOM 131 CG TYR A 9 4.116 -1.890 9.328 1.00 0.00 C ATOM 132 CD1 TYR A 9 4.667 -0.740 9.905 1.00 0.00 C ATOM 133 CD2 TYR A 9 2.735 -2.110 9.386 1.00 0.00 C ATOM 134 CE1 TYR A 9 3.836 0.191 10.540 1.00 0.00 C ATOM 135 CE2 TYR A 9 1.903 -1.179 10.021 1.00 0.00 C ATOM 136 CZ TYR A 9 2.455 -0.029 10.598 1.00 0.00 C ATOM 137 OH TYR A 9 1.636 0.889 11.225 1.00 0.00 O ATOM 0 H TYR A 9 5.255 -4.235 6.409 1.00 0.00 H new ATOM 0 HA TYR A 9 5.150 -1.298 7.157 1.00 0.00 H new ATOM 0 HB2 TYR A 9 4.472 -3.824 8.470 1.00 0.00 H new ATOM 0 HB3 TYR A 9 5.863 -3.134 9.283 1.00 0.00 H new ATOM 0 HD1 TYR A 9 5.733 -0.571 9.860 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.311 -2.998 8.941 1.00 0.00 H new ATOM 0 HE1 TYR A 9 4.261 1.079 10.985 1.00 0.00 H new ATOM 0 HE2 TYR A 9 0.837 -1.348 10.065 1.00 0.00 H new ATOM 0 HH TYR A 9 0.706 0.585 11.175 1.00 0.00 H new ATOM 147 N TRP A 10 7.674 -3.357 6.955 1.00 0.00 N ATOM 148 CA TRP A 10 9.166 -3.362 6.906 1.00 0.00 C ATOM 149 C TRP A 10 9.650 -3.541 5.463 1.00 0.00 C ATOM 150 O TRP A 10 10.804 -3.827 5.219 1.00 0.00 O ATOM 151 CB TRP A 10 9.592 -4.555 7.764 1.00 0.00 C ATOM 152 CG TRP A 10 8.806 -4.568 9.037 1.00 0.00 C ATOM 153 CD1 TRP A 10 9.185 -3.972 10.191 1.00 0.00 C ATOM 154 CD2 TRP A 10 7.520 -5.199 9.305 1.00 0.00 C ATOM 155 NE1 TRP A 10 8.212 -4.195 11.149 1.00 0.00 N ATOM 156 CE2 TRP A 10 7.165 -4.945 10.651 1.00 0.00 C ATOM 157 CE3 TRP A 10 6.635 -5.957 8.518 1.00 0.00 C ATOM 158 CZ2 TRP A 10 5.976 -5.428 11.198 1.00 0.00 C ATOM 159 CZ3 TRP A 10 5.436 -6.444 9.064 1.00 0.00 C ATOM 160 CH2 TRP A 10 5.107 -6.180 10.401 1.00 0.00 C ATOM 0 H TRP A 10 7.228 -4.244 6.721 1.00 0.00 H new ATOM 0 HA TRP A 10 9.590 -2.427 7.270 1.00 0.00 H new ATOM 0 HB2 TRP A 10 9.432 -5.484 7.217 1.00 0.00 H new ATOM 0 HB3 TRP A 10 10.658 -4.495 7.984 1.00 0.00 H new ATOM 0 HD1 TRP A 10 10.097 -3.414 10.340 1.00 0.00 H new ATOM 0 HE1 TRP A 10 8.262 -3.848 12.107 1.00 0.00 H new ATOM 0 HE3 TRP A 10 6.879 -6.166 7.487 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 5.729 -5.223 12.229 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 4.764 -7.025 8.450 1.00 0.00 H new ATOM 0 HH2 TRP A 10 4.183 -6.557 10.815 1.00 0.00 H new ATOM 171 N ASN A 11 8.767 -3.389 4.511 1.00 0.00 N ATOM 172 CA ASN A 11 9.157 -3.553 3.074 1.00 0.00 C ATOM 173 C ASN A 11 9.644 -4.982 2.804 1.00 0.00 C ATOM 174 O ASN A 11 10.117 -5.291 1.728 1.00 0.00 O ATOM 175 CB ASN A 11 10.290 -2.549 2.841 1.00 0.00 C ATOM 176 CG ASN A 11 9.705 -1.202 2.417 1.00 0.00 C ATOM 177 OD1 ASN A 11 8.676 -0.791 2.911 1.00 0.00 O ATOM 178 ND2 ASN A 11 10.326 -0.492 1.517 1.00 0.00 N ATOM 0 H ASN A 11 7.786 -3.157 4.666 1.00 0.00 H new ATOM 0 HA ASN A 11 8.314 -3.377 2.406 1.00 0.00 H new ATOM 0 HB2 ASN A 11 10.877 -2.431 3.752 1.00 0.00 H new ATOM 0 HB3 ASN A 11 10.966 -2.921 2.071 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.947 0.410 1.228 1.00 0.00 H new ATOM 0 HD22 ASN A 11 11.191 -0.838 1.102 1.00 0.00 H new ATOM 185 N CYS A 12 9.532 -5.856 3.766 1.00 0.00 N ATOM 186 CA CYS A 12 9.987 -7.260 3.561 1.00 0.00 C ATOM 187 C CYS A 12 8.967 -8.033 2.723 1.00 0.00 C ATOM 188 O CYS A 12 9.235 -8.424 1.604 1.00 0.00 O ATOM 189 CB CYS A 12 10.076 -7.852 4.967 1.00 0.00 C ATOM 190 SG CYS A 12 11.642 -7.362 5.728 1.00 0.00 S ATOM 0 H CYS A 12 9.144 -5.658 4.688 1.00 0.00 H new ATOM 0 HA CYS A 12 10.938 -7.312 3.031 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.240 -7.504 5.573 1.00 0.00 H new ATOM 0 HB3 CYS A 12 10.006 -8.939 4.921 1.00 0.00 H new ATOM 195 N LYS A 13 7.805 -8.258 3.261 1.00 0.00 N ATOM 196 CA LYS A 13 6.761 -9.010 2.508 1.00 0.00 C ATOM 197 C LYS A 13 6.433 -8.300 1.192 1.00 0.00 C ATOM 198 O LYS A 13 6.901 -7.210 0.927 1.00 0.00 O ATOM 199 CB LYS A 13 5.544 -9.022 3.430 1.00 0.00 C ATOM 200 CG LYS A 13 5.366 -10.422 4.019 1.00 0.00 C ATOM 201 CD LYS A 13 6.099 -10.507 5.360 1.00 0.00 C ATOM 202 CE LYS A 13 5.686 -11.787 6.089 1.00 0.00 C ATOM 203 NZ LYS A 13 4.332 -11.496 6.638 1.00 0.00 N ATOM 0 H LYS A 13 7.529 -7.953 4.194 1.00 0.00 H new ATOM 0 HA LYS A 13 7.087 -10.017 2.247 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.673 -8.293 4.230 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.651 -8.733 2.876 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.307 -10.638 4.157 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.757 -11.171 3.330 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.177 -10.500 5.198 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.863 -9.636 5.971 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.662 -12.639 5.409 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.390 -12.034 6.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.359 -11.552 7.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.039 -10.541 6.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.652 -12.192 6.272 1.00 0.00 H new ATOM 217 N ARG A 14 5.628 -8.913 0.366 1.00 0.00 N ATOM 218 CA ARG A 14 5.265 -8.278 -0.933 1.00 0.00 C ATOM 219 C ARG A 14 4.783 -6.844 -0.702 1.00 0.00 C ATOM 220 O ARG A 14 4.756 -6.358 0.411 1.00 0.00 O ATOM 221 CB ARG A 14 4.130 -9.140 -1.491 1.00 0.00 C ATOM 222 CG ARG A 14 4.416 -9.478 -2.955 1.00 0.00 C ATOM 223 CD ARG A 14 3.257 -10.301 -3.525 1.00 0.00 C ATOM 224 NE ARG A 14 2.033 -9.513 -3.207 1.00 0.00 N ATOM 225 CZ ARG A 14 0.950 -10.122 -2.804 1.00 0.00 C ATOM 226 NH1 ARG A 14 0.260 -10.847 -3.641 1.00 0.00 N ATOM 227 NH2 ARG A 14 0.560 -10.005 -1.564 1.00 0.00 N ATOM 0 H ARG A 14 5.206 -9.826 0.535 1.00 0.00 H new ATOM 0 HA ARG A 14 6.111 -8.224 -1.618 1.00 0.00 H new ATOM 0 HB2 ARG A 14 4.034 -10.056 -0.908 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.182 -8.609 -1.408 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.544 -8.562 -3.532 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.348 -10.038 -3.035 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.366 -10.445 -4.600 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.217 -11.292 -3.073 1.00 0.00 H new ATOM 0 HE ARG A 14 2.041 -8.498 -3.304 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.566 -10.938 -4.610 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.586 -11.323 -3.327 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.101 -9.438 -0.911 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.286 -10.480 -1.248 1.00 0.00 H new ATOM 241 N ILE A 15 4.400 -6.164 -1.746 1.00 0.00 N ATOM 242 CA ILE A 15 3.918 -4.763 -1.591 1.00 0.00 C ATOM 243 C ILE A 15 2.388 -4.747 -1.506 1.00 0.00 C ATOM 244 O ILE A 15 1.744 -3.770 -1.834 1.00 0.00 O ATOM 245 CB ILE A 15 4.407 -4.045 -2.850 1.00 0.00 C ATOM 246 CG1 ILE A 15 5.932 -4.161 -2.933 1.00 0.00 C ATOM 247 CG2 ILE A 15 4.015 -2.567 -2.790 1.00 0.00 C ATOM 248 CD1 ILE A 15 6.332 -4.644 -4.328 1.00 0.00 C ATOM 0 H ILE A 15 4.400 -6.519 -2.702 1.00 0.00 H new ATOM 0 HA ILE A 15 4.287 -4.284 -0.684 1.00 0.00 H new ATOM 0 HB ILE A 15 3.951 -4.502 -3.728 1.00 0.00 H new ATOM 0 HG12 ILE A 15 6.393 -3.195 -2.725 1.00 0.00 H new ATOM 0 HG13 ILE A 15 6.296 -4.857 -2.177 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.366 -2.061 -3.689 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.930 -2.481 -2.725 1.00 0.00 H new ATOM 0 HG23 ILE A 15 4.469 -2.105 -1.913 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.417 -4.727 -4.387 1.00 0.00 H new ATOM 0 HD12 ILE A 15 5.883 -5.619 -4.518 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.981 -3.931 -5.074 1.00 0.00 H new ATOM 260 N CYS A 16 1.807 -5.828 -1.060 1.00 0.00 N ATOM 261 CA CYS A 16 0.320 -5.893 -0.943 1.00 0.00 C ATOM 262 C CYS A 16 -0.077 -6.863 0.175 1.00 0.00 C ATOM 263 O CYS A 16 0.693 -7.716 0.571 1.00 0.00 O ATOM 264 CB CYS A 16 -0.161 -6.413 -2.299 1.00 0.00 C ATOM 265 SG CYS A 16 -1.901 -6.901 -2.178 1.00 0.00 S ATOM 0 H CYS A 16 2.300 -6.673 -0.770 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.120 -4.926 -0.698 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.041 -5.641 -3.059 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.445 -7.264 -2.610 1.00 0.00 H new ATOM 270 N TRP A 17 -1.271 -6.740 0.686 1.00 0.00 N ATOM 271 CA TRP A 17 -1.713 -7.657 1.779 1.00 0.00 C ATOM 272 C TRP A 17 -2.288 -8.949 1.188 1.00 0.00 C ATOM 273 O TRP A 17 -1.925 -9.362 0.105 1.00 0.00 O ATOM 274 CB TRP A 17 -2.795 -6.883 2.533 1.00 0.00 C ATOM 275 CG TRP A 17 -2.516 -6.939 4.001 1.00 0.00 C ATOM 276 CD1 TRP A 17 -2.257 -8.069 4.699 1.00 0.00 C ATOM 277 CD2 TRP A 17 -2.462 -5.844 4.962 1.00 0.00 C ATOM 278 NE1 TRP A 17 -2.047 -7.737 6.026 1.00 0.00 N ATOM 279 CE2 TRP A 17 -2.163 -6.377 6.237 1.00 0.00 C ATOM 280 CE3 TRP A 17 -2.642 -4.453 4.850 1.00 0.00 C ATOM 281 CZ2 TRP A 17 -2.046 -5.560 7.363 1.00 0.00 C ATOM 282 CZ3 TRP A 17 -2.525 -3.628 5.980 1.00 0.00 C ATOM 283 CH2 TRP A 17 -2.227 -4.180 7.234 1.00 0.00 C ATOM 0 H TRP A 17 -1.960 -6.046 0.396 1.00 0.00 H new ATOM 0 HA TRP A 17 -0.890 -7.947 2.432 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -2.818 -5.847 2.196 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -3.776 -7.309 2.322 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -2.220 -9.067 4.288 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -1.833 -8.414 6.758 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -2.872 -4.017 3.889 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -1.817 -5.991 8.327 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -2.665 -2.562 5.883 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -2.137 -3.540 8.099 1.00 0.00 H new ATOM 294 N TYR A 18 -3.180 -9.590 1.894 1.00 0.00 N ATOM 295 CA TYR A 18 -3.774 -10.856 1.373 1.00 0.00 C ATOM 296 C TYR A 18 -5.293 -10.715 1.236 1.00 0.00 C ATOM 297 O TYR A 18 -6.044 -11.595 1.610 1.00 0.00 O ATOM 298 CB TYR A 18 -3.429 -11.916 2.420 1.00 0.00 C ATOM 299 CG TYR A 18 -2.766 -13.092 1.745 1.00 0.00 C ATOM 300 CD1 TYR A 18 -3.372 -13.697 0.637 1.00 0.00 C ATOM 301 CD2 TYR A 18 -1.545 -13.578 2.227 1.00 0.00 C ATOM 302 CE1 TYR A 18 -2.756 -14.788 0.012 1.00 0.00 C ATOM 303 CE2 TYR A 18 -0.930 -14.669 1.601 1.00 0.00 C ATOM 304 CZ TYR A 18 -1.535 -15.274 0.494 1.00 0.00 C ATOM 305 OH TYR A 18 -0.927 -16.349 -0.122 1.00 0.00 O ATOM 0 H TYR A 18 -3.523 -9.293 2.808 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.389 -11.114 0.386 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.765 -11.495 3.175 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -4.333 -12.241 2.936 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.314 -13.322 0.265 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.077 -13.112 3.082 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.223 -15.255 -0.843 1.00 0.00 H new ATOM 0 HE2 TYR A 18 0.012 -15.044 1.973 1.00 0.00 H new ATOM 0 HH TYR A 18 -0.087 -16.557 0.338 1.00 0.00 H new ATOM 315 N ASN A 19 -5.753 -9.616 0.704 1.00 0.00 N ATOM 316 CA ASN A 19 -7.224 -9.427 0.543 1.00 0.00 C ATOM 317 C ASN A 19 -7.515 -8.105 -0.171 1.00 0.00 C ATOM 318 O ASN A 19 -6.698 -7.205 -0.192 1.00 0.00 O ATOM 319 CB ASN A 19 -7.778 -9.398 1.968 1.00 0.00 C ATOM 320 CG ASN A 19 -8.760 -10.556 2.158 1.00 0.00 C ATOM 321 OD1 ASN A 19 -8.458 -11.517 2.836 1.00 0.00 O ATOM 322 ND2 ASN A 19 -9.930 -10.503 1.585 1.00 0.00 N ATOM 0 H ASN A 19 -5.176 -8.842 0.374 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.677 -10.217 -0.056 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -6.963 -9.476 2.688 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.279 -8.448 2.156 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.592 -11.269 1.706 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -10.183 -9.695 1.016 1.00 0.00 H new ATOM 329 N ASN A 20 -8.673 -7.982 -0.759 1.00 0.00 N ATOM 330 CA ASN A 20 -9.019 -6.719 -1.473 1.00 0.00 C ATOM 331 C ASN A 20 -9.538 -5.675 -0.481 1.00 0.00 C ATOM 332 O ASN A 20 -9.755 -4.531 -0.824 1.00 0.00 O ATOM 333 CB ASN A 20 -10.116 -7.115 -2.463 1.00 0.00 C ATOM 334 CG ASN A 20 -10.602 -5.873 -3.212 1.00 0.00 C ATOM 335 OD1 ASN A 20 -9.859 -4.930 -3.394 1.00 0.00 O ATOM 336 ND2 ASN A 20 -11.829 -5.833 -3.655 1.00 0.00 N ATOM 0 H ASN A 20 -9.396 -8.702 -0.776 1.00 0.00 H new ATOM 0 HA ASN A 20 -8.158 -6.276 -1.974 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.734 -7.852 -3.169 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -10.947 -7.581 -1.934 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -12.164 -5.009 -4.154 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -12.453 -6.625 -3.502 1.00 0.00 H new ATOM 343 N LYS A 21 -9.736 -6.062 0.749 1.00 0.00 N ATOM 344 CA LYS A 21 -10.238 -5.094 1.766 1.00 0.00 C ATOM 345 C LYS A 21 -9.132 -4.776 2.776 1.00 0.00 C ATOM 346 O LYS A 21 -9.061 -3.689 3.315 1.00 0.00 O ATOM 347 CB LYS A 21 -11.403 -5.808 2.450 1.00 0.00 C ATOM 348 CG LYS A 21 -12.169 -4.812 3.323 1.00 0.00 C ATOM 349 CD LYS A 21 -12.906 -3.812 2.431 1.00 0.00 C ATOM 350 CE LYS A 21 -14.094 -3.223 3.194 1.00 0.00 C ATOM 351 NZ LYS A 21 -14.972 -2.637 2.143 1.00 0.00 N ATOM 0 H LYS A 21 -9.572 -7.008 1.095 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.547 -4.147 1.323 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.068 -6.240 1.702 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.031 -6.632 3.060 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.879 -5.341 3.959 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.480 -4.287 3.984 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.228 -3.016 2.122 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -13.252 -4.306 1.523 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -14.618 -3.991 3.763 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -13.769 -2.464 3.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -15.811 -2.213 2.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.449 -1.905 1.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -15.271 -3.384 1.484 1.00 0.00 H new ATOM 365 N TYR A 22 -8.269 -5.719 3.035 1.00 0.00 N ATOM 366 CA TYR A 22 -7.165 -5.476 4.008 1.00 0.00 C ATOM 367 C TYR A 22 -6.369 -4.231 3.607 1.00 0.00 C ATOM 368 O TYR A 22 -5.837 -3.528 4.443 1.00 0.00 O ATOM 369 CB TYR A 22 -6.286 -6.724 3.921 1.00 0.00 C ATOM 370 CG TYR A 22 -6.594 -7.642 5.080 1.00 0.00 C ATOM 371 CD1 TYR A 22 -7.745 -8.438 5.056 1.00 0.00 C ATOM 372 CD2 TYR A 22 -5.725 -7.699 6.176 1.00 0.00 C ATOM 373 CE1 TYR A 22 -8.028 -9.290 6.130 1.00 0.00 C ATOM 374 CE2 TYR A 22 -6.009 -8.551 7.250 1.00 0.00 C ATOM 375 CZ TYR A 22 -7.161 -9.347 7.227 1.00 0.00 C ATOM 376 OH TYR A 22 -7.441 -10.188 8.284 1.00 0.00 O ATOM 0 H TYR A 22 -8.280 -6.648 2.615 1.00 0.00 H new ATOM 0 HA TYR A 22 -7.534 -5.303 5.019 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.463 -7.241 2.978 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.233 -6.442 3.937 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -8.414 -8.395 4.209 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.836 -7.086 6.193 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -8.916 -9.904 6.112 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -5.340 -8.594 8.096 1.00 0.00 H new ATOM 0 HH TYR A 22 -6.738 -10.107 8.962 1.00 0.00 H new ATOM 386 N CYS A 23 -6.279 -3.955 2.334 1.00 0.00 N ATOM 387 CA CYS A 23 -5.510 -2.759 1.883 1.00 0.00 C ATOM 388 C CYS A 23 -6.430 -1.539 1.777 1.00 0.00 C ATOM 389 O CYS A 23 -6.018 -0.421 2.010 1.00 0.00 O ATOM 390 CB CYS A 23 -4.958 -3.139 0.510 1.00 0.00 C ATOM 391 SG CYS A 23 -3.194 -2.746 0.443 1.00 0.00 S ATOM 0 H CYS A 23 -6.704 -4.505 1.587 1.00 0.00 H new ATOM 0 HA CYS A 23 -4.717 -2.492 2.582 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.112 -4.202 0.325 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.492 -2.599 -0.271 1.00 0.00 H new ATOM 396 N ASN A 24 -7.671 -1.741 1.428 1.00 0.00 N ATOM 397 CA ASN A 24 -8.611 -0.588 1.311 1.00 0.00 C ATOM 398 C ASN A 24 -8.936 -0.029 2.701 1.00 0.00 C ATOM 399 O ASN A 24 -8.949 1.167 2.911 1.00 0.00 O ATOM 400 CB ASN A 24 -9.868 -1.170 0.664 1.00 0.00 C ATOM 401 CG ASN A 24 -10.549 -0.094 -0.182 1.00 0.00 C ATOM 402 OD1 ASN A 24 -9.908 0.829 -0.646 1.00 0.00 O ATOM 403 ND2 ASN A 24 -11.833 -0.172 -0.405 1.00 0.00 N ATOM 0 H ASN A 24 -8.075 -2.654 1.219 1.00 0.00 H new ATOM 0 HA ASN A 24 -8.191 0.231 0.727 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.607 -2.026 0.042 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.552 -1.531 1.432 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -12.297 0.541 -0.968 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -12.372 -0.946 -0.016 1.00 0.00 H new ATOM 410 N ASP A 25 -9.201 -0.886 3.650 1.00 0.00 N ATOM 411 CA ASP A 25 -9.527 -0.402 5.023 1.00 0.00 C ATOM 412 C ASP A 25 -8.401 0.486 5.559 1.00 0.00 C ATOM 413 O ASP A 25 -8.640 1.541 6.111 1.00 0.00 O ATOM 414 CB ASP A 25 -9.659 -1.668 5.871 1.00 0.00 C ATOM 415 CG ASP A 25 -10.523 -1.373 7.099 1.00 0.00 C ATOM 416 OD1 ASP A 25 -11.701 -1.115 6.921 1.00 0.00 O ATOM 417 OD2 ASP A 25 -9.991 -1.410 8.196 1.00 0.00 O ATOM 0 H ASP A 25 -9.206 -1.899 3.534 1.00 0.00 H new ATOM 0 HA ASP A 25 -10.437 0.198 5.040 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -10.107 -2.468 5.282 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -8.673 -2.015 6.182 1.00 0.00 H new ATOM 422 N LEU A 26 -7.175 0.067 5.403 1.00 0.00 N ATOM 423 CA LEU A 26 -6.037 0.889 5.907 1.00 0.00 C ATOM 424 C LEU A 26 -5.753 2.048 4.949 1.00 0.00 C ATOM 425 O LEU A 26 -5.484 3.156 5.367 1.00 0.00 O ATOM 426 CB LEU A 26 -4.848 -0.069 5.962 1.00 0.00 C ATOM 427 CG LEU A 26 -4.546 -0.421 7.419 1.00 0.00 C ATOM 428 CD1 LEU A 26 -4.181 -1.902 7.525 1.00 0.00 C ATOM 429 CD2 LEU A 26 -3.375 0.430 7.914 1.00 0.00 C ATOM 0 H LEU A 26 -6.912 -0.808 4.949 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.248 1.331 6.881 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.070 -0.974 5.396 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.975 0.391 5.499 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.426 -0.222 8.030 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.966 -2.150 8.564 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.015 -2.508 7.172 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.301 -2.104 6.914 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.158 0.181 8.953 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.496 0.231 7.301 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.636 1.486 7.841 1.00 0.00 H new ATOM 441 N CYS A 27 -5.817 1.807 3.668 1.00 0.00 N ATOM 442 CA CYS A 27 -5.555 2.907 2.699 1.00 0.00 C ATOM 443 C CYS A 27 -6.523 4.058 2.960 1.00 0.00 C ATOM 444 O CYS A 27 -6.172 5.217 2.865 1.00 0.00 O ATOM 445 CB CYS A 27 -5.806 2.302 1.319 1.00 0.00 C ATOM 446 SG CYS A 27 -4.257 1.628 0.667 1.00 0.00 S ATOM 0 H CYS A 27 -6.038 0.902 3.253 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.543 3.302 2.784 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.558 1.516 1.386 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.198 3.062 0.643 1.00 0.00 H new ATOM 451 N LYS A 28 -7.744 3.742 3.297 1.00 0.00 N ATOM 452 CA LYS A 28 -8.735 4.815 3.574 1.00 0.00 C ATOM 453 C LYS A 28 -8.278 5.633 4.781 1.00 0.00 C ATOM 454 O LYS A 28 -8.573 6.805 4.896 1.00 0.00 O ATOM 455 CB LYS A 28 -10.046 4.086 3.875 1.00 0.00 C ATOM 456 CG LYS A 28 -11.187 4.754 3.108 1.00 0.00 C ATOM 457 CD LYS A 28 -11.916 3.708 2.261 1.00 0.00 C ATOM 458 CE LYS A 28 -13.424 3.816 2.499 1.00 0.00 C ATOM 459 NZ LYS A 28 -13.933 2.422 2.378 1.00 0.00 N ATOM 0 H LYS A 28 -8.095 2.789 3.392 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.848 5.507 2.739 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.966 3.037 3.589 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -10.250 4.109 4.945 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.883 5.222 3.805 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.795 5.546 2.469 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.692 3.860 1.205 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.567 2.708 2.520 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.640 4.231 3.484 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.893 4.473 1.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.962 2.414 2.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.719 2.056 1.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.474 1.821 3.092 1.00 0.00 H new ATOM 473 N GLY A 29 -7.540 5.028 5.671 1.00 0.00 N ATOM 474 CA GLY A 29 -7.044 5.784 6.852 1.00 0.00 C ATOM 475 C GLY A 29 -6.155 6.916 6.344 1.00 0.00 C ATOM 476 O GLY A 29 -6.134 8.001 6.889 1.00 0.00 O ATOM 0 H GLY A 29 -7.261 4.048 5.631 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.879 6.183 7.428 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.483 5.128 7.517 1.00 0.00 H new ATOM 480 N LEU A 30 -5.436 6.667 5.283 1.00 0.00 N ATOM 481 CA LEU A 30 -4.559 7.723 4.707 1.00 0.00 C ATOM 482 C LEU A 30 -5.354 8.540 3.685 1.00 0.00 C ATOM 483 O LEU A 30 -4.801 9.238 2.862 1.00 0.00 O ATOM 484 CB LEU A 30 -3.417 6.969 4.026 1.00 0.00 C ATOM 485 CG LEU A 30 -2.649 6.157 5.069 1.00 0.00 C ATOM 486 CD1 LEU A 30 -2.541 4.704 4.606 1.00 0.00 C ATOM 487 CD2 LEU A 30 -1.245 6.744 5.238 1.00 0.00 C ATOM 0 H LEU A 30 -5.419 5.774 4.790 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.184 8.417 5.460 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.812 6.308 3.254 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.747 7.672 3.531 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.177 6.196 6.022 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.993 4.125 5.350 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.540 4.286 4.484 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.012 4.664 3.654 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.696 6.166 5.981 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.717 6.704 4.285 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.321 7.780 5.568 1.00 0.00 H new ATOM 499 N LYS A 31 -6.654 8.452 3.745 1.00 0.00 N ATOM 500 CA LYS A 31 -7.516 9.216 2.796 1.00 0.00 C ATOM 501 C LYS A 31 -7.455 8.616 1.388 1.00 0.00 C ATOM 502 O LYS A 31 -7.875 9.233 0.431 1.00 0.00 O ATOM 503 CB LYS A 31 -6.952 10.640 2.792 1.00 0.00 C ATOM 504 CG LYS A 31 -8.043 11.619 2.354 1.00 0.00 C ATOM 505 CD LYS A 31 -8.360 12.577 3.504 1.00 0.00 C ATOM 506 CE LYS A 31 -8.919 13.884 2.938 1.00 0.00 C ATOM 507 NZ LYS A 31 -7.745 14.794 2.839 1.00 0.00 N ATOM 0 H LYS A 31 -7.162 7.878 4.418 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.562 9.188 3.100 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.591 10.902 3.786 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -6.099 10.703 2.116 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -7.713 12.180 1.480 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.941 11.073 2.063 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -9.083 12.123 4.181 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -7.460 12.775 4.085 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -9.380 13.727 1.963 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -9.687 14.300 3.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -8.049 15.713 2.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -7.331 14.931 3.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -7.034 14.375 2.207 1.00 0.00 H new ATOM 521 N ALA A 32 -6.950 7.416 1.243 1.00 0.00 N ATOM 522 CA ALA A 32 -6.890 6.812 -0.115 1.00 0.00 C ATOM 523 C ALA A 32 -8.222 6.128 -0.433 1.00 0.00 C ATOM 524 O ALA A 32 -8.365 4.929 -0.293 1.00 0.00 O ATOM 525 CB ALA A 32 -5.758 5.790 -0.047 1.00 0.00 C ATOM 0 H ALA A 32 -6.582 6.838 1.998 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.714 7.552 -0.896 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.651 5.300 -1.015 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.827 6.295 0.209 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.987 5.044 0.714 1.00 0.00 H new ATOM 531 N ASP A 33 -9.202 6.886 -0.847 1.00 0.00 N ATOM 532 CA ASP A 33 -10.535 6.292 -1.162 1.00 0.00 C ATOM 533 C ASP A 33 -10.377 4.948 -1.878 1.00 0.00 C ATOM 534 O ASP A 33 -10.491 3.898 -1.279 1.00 0.00 O ATOM 535 CB ASP A 33 -11.212 7.310 -2.079 1.00 0.00 C ATOM 536 CG ASP A 33 -12.425 7.913 -1.366 1.00 0.00 C ATOM 537 OD1 ASP A 33 -12.220 8.681 -0.441 1.00 0.00 O ATOM 538 OD2 ASP A 33 -13.535 7.594 -1.756 1.00 0.00 O ATOM 0 H ASP A 33 -9.137 7.895 -0.981 1.00 0.00 H new ATOM 0 HA ASP A 33 -11.117 6.096 -0.261 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.508 8.097 -2.349 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -11.524 6.829 -3.006 1.00 0.00 H new ATOM 543 N SER A 34 -10.123 4.975 -3.156 1.00 0.00 N ATOM 544 CA SER A 34 -9.966 3.700 -3.915 1.00 0.00 C ATOM 545 C SER A 34 -8.670 2.991 -3.511 1.00 0.00 C ATOM 546 O SER A 34 -7.627 3.209 -4.094 1.00 0.00 O ATOM 547 CB SER A 34 -9.911 4.123 -5.383 1.00 0.00 C ATOM 548 OG SER A 34 -11.190 4.593 -5.785 1.00 0.00 O ATOM 0 H SER A 34 -10.017 5.825 -3.710 1.00 0.00 H new ATOM 0 HA SER A 34 -10.779 3.001 -3.719 1.00 0.00 H new ATOM 0 HB2 SER A 34 -9.164 4.905 -5.520 1.00 0.00 H new ATOM 0 HB3 SER A 34 -9.609 3.281 -6.005 1.00 0.00 H new ATOM 0 HG SER A 34 -11.157 4.867 -6.725 1.00 0.00 H new ATOM 554 N GLY A 35 -8.727 2.141 -2.519 1.00 0.00 N ATOM 555 CA GLY A 35 -7.500 1.421 -2.083 1.00 0.00 C ATOM 556 C GLY A 35 -7.733 -0.088 -2.174 1.00 0.00 C ATOM 557 O GLY A 35 -8.163 -0.717 -1.228 1.00 0.00 O ATOM 0 H GLY A 35 -9.572 1.916 -1.993 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.656 1.708 -2.710 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.247 1.699 -1.060 1.00 0.00 H new ATOM 561 N TYR A 36 -7.450 -0.675 -3.305 1.00 0.00 N ATOM 562 CA TYR A 36 -7.654 -2.146 -3.450 1.00 0.00 C ATOM 563 C TYR A 36 -6.317 -2.833 -3.741 1.00 0.00 C ATOM 564 O TYR A 36 -5.404 -2.232 -4.272 1.00 0.00 O ATOM 565 CB TYR A 36 -8.614 -2.304 -4.630 1.00 0.00 C ATOM 566 CG TYR A 36 -7.893 -1.982 -5.917 1.00 0.00 C ATOM 567 CD1 TYR A 36 -7.709 -0.648 -6.299 1.00 0.00 C ATOM 568 CD2 TYR A 36 -7.413 -3.015 -6.730 1.00 0.00 C ATOM 569 CE1 TYR A 36 -7.044 -0.346 -7.493 1.00 0.00 C ATOM 570 CE2 TYR A 36 -6.747 -2.714 -7.925 1.00 0.00 C ATOM 571 CZ TYR A 36 -6.563 -1.379 -8.306 1.00 0.00 C ATOM 572 OH TYR A 36 -5.909 -1.082 -9.484 1.00 0.00 O ATOM 0 H TYR A 36 -7.087 -0.202 -4.133 1.00 0.00 H new ATOM 0 HA TYR A 36 -8.055 -2.601 -2.544 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -9.001 -3.323 -4.663 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -9.471 -1.642 -4.506 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -8.080 0.149 -5.672 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -7.556 -4.044 -6.436 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -6.902 0.684 -7.787 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -6.376 -3.511 -8.552 1.00 0.00 H new ATOM 0 HH TYR A 36 -5.238 -0.387 -9.319 1.00 0.00 H new ATOM 582 N CYS A 37 -6.189 -4.083 -3.392 1.00 0.00 N ATOM 583 CA CYS A 37 -4.904 -4.796 -3.644 1.00 0.00 C ATOM 584 C CYS A 37 -5.059 -5.798 -4.791 1.00 0.00 C ATOM 585 O CYS A 37 -6.015 -6.546 -4.853 1.00 0.00 O ATOM 586 CB CYS A 37 -4.589 -5.521 -2.335 1.00 0.00 C ATOM 587 SG CYS A 37 -2.882 -5.167 -1.844 1.00 0.00 S ATOM 0 H CYS A 37 -6.916 -4.641 -2.944 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.107 -4.111 -3.934 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -5.278 -5.199 -1.554 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -4.728 -6.595 -2.459 1.00 0.00 H new ATOM 592 N TRP A 38 -4.119 -5.819 -5.697 1.00 0.00 N ATOM 593 CA TRP A 38 -4.202 -6.773 -6.839 1.00 0.00 C ATOM 594 C TRP A 38 -3.654 -8.139 -6.418 1.00 0.00 C ATOM 595 O TRP A 38 -2.541 -8.252 -5.941 1.00 0.00 O ATOM 596 CB TRP A 38 -3.323 -6.157 -7.930 1.00 0.00 C ATOM 597 CG TRP A 38 -3.756 -6.667 -9.267 1.00 0.00 C ATOM 598 CD1 TRP A 38 -2.966 -7.351 -10.128 1.00 0.00 C ATOM 599 CD2 TRP A 38 -5.057 -6.546 -9.913 1.00 0.00 C ATOM 600 NE1 TRP A 38 -3.700 -7.658 -11.260 1.00 0.00 N ATOM 601 CE2 TRP A 38 -4.995 -7.184 -11.174 1.00 0.00 C ATOM 602 CE3 TRP A 38 -6.273 -5.953 -9.530 1.00 0.00 C ATOM 603 CZ2 TRP A 38 -6.098 -7.230 -12.027 1.00 0.00 C ATOM 604 CZ3 TRP A 38 -7.387 -5.998 -10.385 1.00 0.00 C ATOM 605 CH2 TRP A 38 -7.298 -6.636 -11.631 1.00 0.00 C ATOM 0 H TRP A 38 -3.296 -5.216 -5.695 1.00 0.00 H new ATOM 0 HA TRP A 38 -5.226 -6.929 -7.179 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -3.398 -5.070 -7.902 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -2.277 -6.409 -7.754 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -1.932 -7.614 -9.959 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -3.330 -8.171 -12.060 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -6.351 -5.460 -8.572 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -6.024 -7.721 -12.986 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -8.316 -5.539 -10.081 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -8.158 -6.668 -12.284 1.00 0.00 H new ATOM 616 N GLY A 39 -4.425 -9.178 -6.588 1.00 0.00 N ATOM 617 CA GLY A 39 -3.944 -10.532 -6.192 1.00 0.00 C ATOM 618 C GLY A 39 -3.212 -11.181 -7.367 1.00 0.00 C ATOM 619 O GLY A 39 -3.636 -12.191 -7.895 1.00 0.00 O ATOM 0 H GLY A 39 -5.365 -9.148 -6.983 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.277 -10.455 -5.333 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.786 -11.153 -5.887 1.00 0.00 H new ATOM 623 N TRP A 40 -2.114 -10.612 -7.778 1.00 0.00 N ATOM 624 CA TRP A 40 -1.348 -11.194 -8.916 1.00 0.00 C ATOM 625 C TRP A 40 0.116 -10.760 -8.826 1.00 0.00 C ATOM 626 O TRP A 40 0.967 -11.494 -8.362 1.00 0.00 O ATOM 627 CB TRP A 40 -2.010 -10.625 -10.175 1.00 0.00 C ATOM 628 CG TRP A 40 -1.080 -10.754 -11.340 1.00 0.00 C ATOM 629 CD1 TRP A 40 -1.086 -9.958 -12.433 1.00 0.00 C ATOM 630 CD2 TRP A 40 -0.009 -11.720 -11.542 1.00 0.00 C ATOM 631 NE1 TRP A 40 -0.087 -10.374 -13.295 1.00 0.00 N ATOM 632 CE2 TRP A 40 0.605 -11.457 -12.789 1.00 0.00 C ATOM 633 CE3 TRP A 40 0.483 -12.787 -10.772 1.00 0.00 C ATOM 634 CZ2 TRP A 40 1.672 -12.227 -13.255 1.00 0.00 C ATOM 635 CZ3 TRP A 40 1.557 -13.566 -11.238 1.00 0.00 C ATOM 636 CH2 TRP A 40 2.150 -13.285 -12.477 1.00 0.00 C ATOM 0 H TRP A 40 -1.712 -9.766 -7.374 1.00 0.00 H new ATOM 0 HA TRP A 40 -1.359 -12.284 -8.917 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -2.940 -11.156 -10.380 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -2.269 -9.578 -10.019 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.761 -9.132 -12.605 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.114 -9.935 -14.194 1.00 0.00 H new ATOM 0 HE3 TRP A 40 0.033 -13.011 -9.816 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.125 -12.007 -14.210 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 1.927 -14.385 -10.639 1.00 0.00 H new ATOM 0 HH2 TRP A 40 2.975 -13.886 -12.830 1.00 0.00 H new ATOM 647 N THR A 41 0.412 -9.569 -9.260 1.00 0.00 N ATOM 648 CA THR A 41 1.817 -9.078 -9.198 1.00 0.00 C ATOM 649 C THR A 41 1.843 -7.553 -9.349 1.00 0.00 C ATOM 650 O THR A 41 2.756 -6.992 -9.918 1.00 0.00 O ATOM 651 CB THR A 41 2.532 -9.764 -10.368 1.00 0.00 C ATOM 652 OG1 THR A 41 3.931 -9.773 -10.124 1.00 0.00 O ATOM 653 CG2 THR A 41 2.246 -9.014 -11.674 1.00 0.00 C ATOM 0 H THR A 41 -0.260 -8.911 -9.656 1.00 0.00 H new ATOM 0 HA THR A 41 2.301 -9.307 -8.248 1.00 0.00 H new ATOM 0 HB THR A 41 2.167 -10.787 -10.459 1.00 0.00 H new ATOM 0 HG1 THR A 41 4.239 -8.859 -9.953 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.759 -9.510 -12.498 1.00 0.00 H new ATOM 0 HG22 THR A 41 1.173 -9.010 -11.864 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.603 -7.988 -11.590 1.00 0.00 H new ATOM 661 N LEU A 42 0.840 -6.882 -8.848 1.00 0.00 N ATOM 662 CA LEU A 42 0.807 -5.395 -8.969 1.00 0.00 C ATOM 663 C LEU A 42 0.829 -4.747 -7.582 1.00 0.00 C ATOM 664 O LEU A 42 0.722 -3.544 -7.449 1.00 0.00 O ATOM 665 CB LEU A 42 -0.506 -5.085 -9.686 1.00 0.00 C ATOM 666 CG LEU A 42 -0.232 -4.853 -11.175 1.00 0.00 C ATOM 667 CD1 LEU A 42 -1.398 -5.402 -11.999 1.00 0.00 C ATOM 668 CD2 LEU A 42 -0.086 -3.353 -11.440 1.00 0.00 C ATOM 0 H LEU A 42 0.045 -7.297 -8.362 1.00 0.00 H new ATOM 0 HA LEU A 42 1.669 -5.007 -9.511 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.206 -5.911 -9.558 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -0.972 -4.202 -9.249 1.00 0.00 H new ATOM 0 HG LEU A 42 0.688 -5.364 -11.458 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -1.204 -5.237 -13.059 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.505 -6.470 -11.811 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -2.317 -4.890 -11.715 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.109 -3.188 -12.500 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -1.006 -2.842 -11.157 1.00 0.00 H new ATOM 0 HD23 LEU A 42 0.743 -2.959 -10.853 1.00 0.00 H new ATOM 680 N SER A 43 0.970 -5.531 -6.550 1.00 0.00 N ATOM 681 CA SER A 43 1.002 -4.956 -5.175 1.00 0.00 C ATOM 682 C SER A 43 -0.300 -4.210 -4.877 1.00 0.00 C ATOM 683 O SER A 43 -1.253 -4.274 -5.628 1.00 0.00 O ATOM 684 CB SER A 43 2.180 -3.986 -5.182 1.00 0.00 C ATOM 685 OG SER A 43 3.325 -4.640 -5.715 1.00 0.00 O ATOM 0 H SER A 43 1.065 -6.545 -6.599 1.00 0.00 H new ATOM 0 HA SER A 43 1.107 -5.726 -4.411 1.00 0.00 H new ATOM 0 HB2 SER A 43 1.938 -3.107 -5.779 1.00 0.00 H new ATOM 0 HB3 SER A 43 2.385 -3.637 -4.170 1.00 0.00 H new ATOM 0 HG SER A 43 3.972 -3.970 -6.020 1.00 0.00 H new ATOM 691 N CYS A 44 -0.346 -3.501 -3.782 1.00 0.00 N ATOM 692 CA CYS A 44 -1.583 -2.747 -3.430 1.00 0.00 C ATOM 693 C CYS A 44 -1.698 -1.495 -4.302 1.00 0.00 C ATOM 694 O CYS A 44 -0.719 -0.997 -4.817 1.00 0.00 O ATOM 695 CB CYS A 44 -1.403 -2.367 -1.961 1.00 0.00 C ATOM 696 SG CYS A 44 -2.970 -1.751 -1.299 1.00 0.00 S ATOM 0 H CYS A 44 0.421 -3.411 -3.115 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.490 -3.330 -3.591 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.070 -3.233 -1.389 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.630 -1.604 -1.864 1.00 0.00 H new ATOM 701 N TYR A 45 -2.886 -0.982 -4.479 1.00 0.00 N ATOM 702 CA TYR A 45 -3.045 0.233 -5.327 1.00 0.00 C ATOM 703 C TYR A 45 -4.078 1.188 -4.725 1.00 0.00 C ATOM 704 O TYR A 45 -5.270 1.016 -4.894 1.00 0.00 O ATOM 705 CB TYR A 45 -3.532 -0.289 -6.682 1.00 0.00 C ATOM 706 CG TYR A 45 -3.226 0.722 -7.766 1.00 0.00 C ATOM 707 CD1 TYR A 45 -2.943 2.055 -7.433 1.00 0.00 C ATOM 708 CD2 TYR A 45 -3.230 0.326 -9.109 1.00 0.00 C ATOM 709 CE1 TYR A 45 -2.664 2.986 -8.442 1.00 0.00 C ATOM 710 CE2 TYR A 45 -2.952 1.257 -10.116 1.00 0.00 C ATOM 711 CZ TYR A 45 -2.669 2.586 -9.783 1.00 0.00 C ATOM 712 OH TYR A 45 -2.396 3.504 -10.777 1.00 0.00 O ATOM 0 H TYR A 45 -3.748 -1.349 -4.076 1.00 0.00 H new ATOM 0 HA TYR A 45 -2.113 0.792 -5.409 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -3.047 -1.238 -6.911 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -4.604 -0.480 -6.643 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -2.940 2.364 -6.398 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -3.448 -0.700 -9.368 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -2.445 4.012 -8.185 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -2.956 0.949 -11.151 1.00 0.00 H new ATOM 0 HH TYR A 45 -2.439 3.063 -11.651 1.00 0.00 H new ATOM 722 N CYS A 46 -3.631 2.207 -4.042 1.00 0.00 N ATOM 723 CA CYS A 46 -4.589 3.185 -3.452 1.00 0.00 C ATOM 724 C CYS A 46 -4.309 4.579 -4.015 1.00 0.00 C ATOM 725 O CYS A 46 -3.171 4.973 -4.187 1.00 0.00 O ATOM 726 CB CYS A 46 -4.344 3.154 -1.942 1.00 0.00 C ATOM 727 SG CYS A 46 -4.577 1.471 -1.321 1.00 0.00 S ATOM 0 H CYS A 46 -2.646 2.404 -3.867 1.00 0.00 H new ATOM 0 HA CYS A 46 -5.624 2.938 -3.686 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -3.333 3.497 -1.721 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.029 3.836 -1.439 1.00 0.00 H new ATOM 732 N GLN A 47 -5.334 5.327 -4.310 1.00 0.00 N ATOM 733 CA GLN A 47 -5.125 6.692 -4.867 1.00 0.00 C ATOM 734 C GLN A 47 -5.882 7.726 -4.030 1.00 0.00 C ATOM 735 O GLN A 47 -6.998 7.500 -3.607 1.00 0.00 O ATOM 736 CB GLN A 47 -5.686 6.626 -6.288 1.00 0.00 C ATOM 737 CG GLN A 47 -5.093 5.416 -7.015 1.00 0.00 C ATOM 738 CD GLN A 47 -5.576 5.402 -8.466 1.00 0.00 C ATOM 739 OE1 GLN A 47 -5.720 6.439 -9.081 1.00 0.00 O ATOM 740 NE2 GLN A 47 -5.834 4.260 -9.042 1.00 0.00 N ATOM 0 H GLN A 47 -6.309 5.052 -4.189 1.00 0.00 H new ATOM 0 HA GLN A 47 -4.076 6.990 -4.858 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -6.773 6.549 -6.258 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -5.446 7.542 -6.828 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.004 5.458 -6.984 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -5.391 4.495 -6.513 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -5.713 3.389 -8.525 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -6.157 4.238 -10.009 1.00 0.00 H new ATOM 749 N GLY A 48 -5.279 8.856 -3.781 1.00 0.00 N ATOM 750 CA GLY A 48 -5.959 9.902 -2.965 1.00 0.00 C ATOM 751 C GLY A 48 -5.361 9.907 -1.558 1.00 0.00 C ATOM 752 O GLY A 48 -6.031 10.187 -0.586 1.00 0.00 O ATOM 0 H GLY A 48 -4.344 9.101 -4.108 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -5.835 10.880 -3.429 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -7.030 9.705 -2.918 1.00 0.00 H new ATOM 756 N LEU A 49 -4.098 9.604 -1.445 1.00 0.00 N ATOM 757 CA LEU A 49 -3.444 9.592 -0.099 1.00 0.00 C ATOM 758 C LEU A 49 -2.460 10.765 0.003 1.00 0.00 C ATOM 759 O LEU A 49 -2.213 11.444 -0.972 1.00 0.00 O ATOM 760 CB LEU A 49 -2.702 8.244 0.012 1.00 0.00 C ATOM 761 CG LEU A 49 -2.291 7.723 -1.370 1.00 0.00 C ATOM 762 CD1 LEU A 49 -1.179 6.683 -1.215 1.00 0.00 C ATOM 763 CD2 LEU A 49 -3.499 7.072 -2.049 1.00 0.00 C ATOM 0 H LEU A 49 -3.487 9.363 -2.225 1.00 0.00 H new ATOM 0 HA LEU A 49 -4.170 9.699 0.707 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -1.817 8.363 0.637 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -3.343 7.512 0.504 1.00 0.00 H new ATOM 0 HG LEU A 49 -1.932 8.554 -1.977 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -0.887 6.313 -2.198 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -0.317 7.141 -0.729 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -1.539 5.853 -0.607 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -3.208 6.701 -3.032 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.856 6.242 -1.439 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -4.295 7.809 -2.160 1.00 0.00 H new ATOM 775 N PRO A 50 -1.929 10.972 1.181 1.00 0.00 N ATOM 776 CA PRO A 50 -0.963 12.083 1.392 1.00 0.00 C ATOM 777 C PRO A 50 0.343 11.815 0.639 1.00 0.00 C ATOM 778 O PRO A 50 0.630 10.702 0.249 1.00 0.00 O ATOM 779 CB PRO A 50 -0.738 12.079 2.902 1.00 0.00 C ATOM 780 CG PRO A 50 -1.066 10.686 3.329 1.00 0.00 C ATOM 781 CD PRO A 50 -2.162 10.211 2.414 1.00 0.00 C ATOM 0 HA PRO A 50 -1.327 13.042 1.023 1.00 0.00 H new ATOM 0 HB2 PRO A 50 0.292 12.337 3.150 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -1.378 12.807 3.400 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -0.191 10.040 3.255 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -1.391 10.665 4.369 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -2.103 9.137 2.240 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -3.149 10.413 2.830 1.00 0.00 H new ATOM 789 N ASP A 51 1.135 12.833 0.432 1.00 0.00 N ATOM 790 CA ASP A 51 2.421 12.640 -0.296 1.00 0.00 C ATOM 791 C ASP A 51 3.351 11.733 0.510 1.00 0.00 C ATOM 792 O ASP A 51 4.281 11.153 -0.017 1.00 0.00 O ATOM 793 CB ASP A 51 3.017 14.042 -0.427 1.00 0.00 C ATOM 794 CG ASP A 51 4.316 13.971 -1.232 1.00 0.00 C ATOM 795 OD1 ASP A 51 4.402 13.126 -2.107 1.00 0.00 O ATOM 796 OD2 ASP A 51 5.203 14.763 -0.957 1.00 0.00 O ATOM 0 H ASP A 51 0.947 13.788 0.735 1.00 0.00 H new ATOM 0 HA ASP A 51 2.280 12.167 -1.268 1.00 0.00 H new ATOM 0 HB2 ASP A 51 2.307 14.706 -0.920 1.00 0.00 H new ATOM 0 HB3 ASP A 51 3.211 14.460 0.561 1.00 0.00 H new ATOM 801 N ASN A 52 3.108 11.604 1.783 1.00 0.00 N ATOM 802 CA ASN A 52 3.976 10.730 2.620 1.00 0.00 C ATOM 803 C ASN A 52 3.386 9.321 2.691 1.00 0.00 C ATOM 804 O ASN A 52 3.756 8.521 3.528 1.00 0.00 O ATOM 805 CB ASN A 52 3.983 11.381 4.004 1.00 0.00 C ATOM 806 CG ASN A 52 5.183 10.868 4.801 1.00 0.00 C ATOM 807 OD1 ASN A 52 6.293 10.853 4.308 1.00 0.00 O ATOM 808 ND2 ASN A 52 5.006 10.443 6.023 1.00 0.00 N ATOM 0 H ASN A 52 2.346 12.065 2.281 1.00 0.00 H new ATOM 0 HA ASN A 52 4.983 10.635 2.213 1.00 0.00 H new ATOM 0 HB2 ASN A 52 4.033 12.466 3.908 1.00 0.00 H new ATOM 0 HB3 ASN A 52 3.057 11.151 4.531 1.00 0.00 H new ATOM 0 HD21 ASN A 52 5.800 10.099 6.563 1.00 0.00 H new ATOM 0 HD22 ASN A 52 4.074 10.455 6.437 1.00 0.00 H new ATOM 815 N ALA A 53 2.467 9.009 1.817 1.00 0.00 N ATOM 816 CA ALA A 53 1.852 7.651 1.833 1.00 0.00 C ATOM 817 C ALA A 53 2.918 6.584 1.562 1.00 0.00 C ATOM 818 O ALA A 53 3.804 6.774 0.754 1.00 0.00 O ATOM 819 CB ALA A 53 0.819 7.669 0.707 1.00 0.00 C ATOM 0 H ALA A 53 2.116 9.636 1.093 1.00 0.00 H new ATOM 0 HA ALA A 53 1.401 7.415 2.797 1.00 0.00 H new ATOM 0 HB1 ALA A 53 0.321 6.701 0.654 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.081 8.446 0.903 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.317 7.873 -0.241 1.00 0.00 H new ATOM 825 N ARG A 54 2.835 5.463 2.227 1.00 0.00 N ATOM 826 CA ARG A 54 3.843 4.385 1.999 1.00 0.00 C ATOM 827 C ARG A 54 3.702 3.837 0.577 1.00 0.00 C ATOM 828 O ARG A 54 2.609 3.666 0.076 1.00 0.00 O ATOM 829 CB ARG A 54 3.503 3.303 3.027 1.00 0.00 C ATOM 830 CG ARG A 54 4.604 3.242 4.087 1.00 0.00 C ATOM 831 CD ARG A 54 5.114 1.805 4.214 1.00 0.00 C ATOM 832 NE ARG A 54 3.888 0.962 4.296 1.00 0.00 N ATOM 833 CZ ARG A 54 3.144 0.986 5.370 1.00 0.00 C ATOM 834 NH1 ARG A 54 3.691 1.166 6.542 1.00 0.00 N ATOM 835 NH2 ARG A 54 1.851 0.827 5.270 1.00 0.00 N ATOM 0 H ARG A 54 2.115 5.247 2.917 1.00 0.00 H new ATOM 0 HA ARG A 54 4.868 4.740 2.108 1.00 0.00 H new ATOM 0 HB2 ARG A 54 2.544 3.521 3.496 1.00 0.00 H new ATOM 0 HB3 ARG A 54 3.404 2.336 2.534 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.423 3.907 3.814 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.219 3.588 5.046 1.00 0.00 H new ATOM 0 HD2 ARG A 54 5.726 1.527 3.356 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.735 1.684 5.102 1.00 0.00 H new ATOM 0 HE ARG A 54 3.629 0.364 3.511 1.00 0.00 H new ATOM 0 HH11 ARG A 54 4.701 1.288 6.620 1.00 0.00 H new ATOM 0 HH12 ARG A 54 3.109 1.184 7.379 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.424 0.684 4.355 1.00 0.00 H new ATOM 0 HH22 ARG A 54 1.269 0.845 6.107 1.00 0.00 H new ATOM 849 N ILE A 55 4.796 3.565 -0.084 1.00 0.00 N ATOM 850 CA ILE A 55 4.700 3.035 -1.476 1.00 0.00 C ATOM 851 C ILE A 55 5.729 1.924 -1.709 1.00 0.00 C ATOM 852 O ILE A 55 6.458 1.537 -0.817 1.00 0.00 O ATOM 853 CB ILE A 55 4.994 4.227 -2.394 1.00 0.00 C ATOM 854 CG1 ILE A 55 4.345 5.499 -1.837 1.00 0.00 C ATOM 855 CG2 ILE A 55 4.426 3.941 -3.784 1.00 0.00 C ATOM 856 CD1 ILE A 55 2.828 5.415 -2.006 1.00 0.00 C ATOM 0 H ILE A 55 5.743 3.685 0.275 1.00 0.00 H new ATOM 0 HA ILE A 55 3.718 2.603 -1.668 1.00 0.00 H new ATOM 0 HB ILE A 55 6.072 4.374 -2.452 1.00 0.00 H new ATOM 0 HG12 ILE A 55 4.598 5.617 -0.783 1.00 0.00 H new ATOM 0 HG13 ILE A 55 4.731 6.375 -2.358 1.00 0.00 H new ATOM 0 HG21 ILE A 55 4.632 4.785 -4.442 1.00 0.00 H new ATOM 0 HG22 ILE A 55 4.892 3.043 -4.190 1.00 0.00 H new ATOM 0 HG23 ILE A 55 3.349 3.791 -3.713 1.00 0.00 H new ATOM 0 HD11 ILE A 55 2.367 6.320 -1.610 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.585 5.317 -3.064 1.00 0.00 H new ATOM 0 HD13 ILE A 55 2.449 4.548 -1.465 1.00 0.00 H new ATOM 868 N LYS A 56 5.780 1.404 -2.907 1.00 0.00 N ATOM 869 CA LYS A 56 6.745 0.310 -3.219 1.00 0.00 C ATOM 870 C LYS A 56 8.187 0.768 -2.984 1.00 0.00 C ATOM 871 O LYS A 56 8.913 1.065 -3.911 1.00 0.00 O ATOM 872 CB LYS A 56 6.521 -0.001 -4.700 1.00 0.00 C ATOM 873 CG LYS A 56 6.480 1.304 -5.496 1.00 0.00 C ATOM 874 CD LYS A 56 7.190 1.106 -6.837 1.00 0.00 C ATOM 875 CE LYS A 56 6.263 1.540 -7.975 1.00 0.00 C ATOM 876 NZ LYS A 56 7.174 1.934 -9.085 1.00 0.00 N ATOM 0 H LYS A 56 5.190 1.693 -3.688 1.00 0.00 H new ATOM 0 HA LYS A 56 6.589 -0.561 -2.583 1.00 0.00 H new ATOM 0 HB2 LYS A 56 7.320 -0.641 -5.073 1.00 0.00 H new ATOM 0 HB3 LYS A 56 5.587 -0.548 -4.830 1.00 0.00 H new ATOM 0 HG2 LYS A 56 5.447 1.609 -5.661 1.00 0.00 H new ATOM 0 HG3 LYS A 56 6.962 2.102 -4.931 1.00 0.00 H new ATOM 0 HD2 LYS A 56 8.111 1.688 -6.862 1.00 0.00 H new ATOM 0 HD3 LYS A 56 7.470 0.060 -6.961 1.00 0.00 H new ATOM 0 HE2 LYS A 56 5.601 0.728 -8.277 1.00 0.00 H new ATOM 0 HE3 LYS A 56 5.628 2.372 -7.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 6.611 2.244 -9.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 7.787 2.713 -8.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 7.761 1.120 -9.358 1.00 0.00 H new ATOM 890 N ARG A 57 8.613 0.810 -1.751 1.00 0.00 N ATOM 891 CA ARG A 57 10.014 1.229 -1.461 1.00 0.00 C ATOM 892 C ARG A 57 10.836 0.011 -1.048 1.00 0.00 C ATOM 893 O ARG A 57 11.896 0.124 -0.465 1.00 0.00 O ATOM 894 CB ARG A 57 9.903 2.219 -0.309 1.00 0.00 C ATOM 895 CG ARG A 57 9.992 3.632 -0.869 1.00 0.00 C ATOM 896 CD ARG A 57 8.892 4.496 -0.250 1.00 0.00 C ATOM 897 NE ARG A 57 9.534 5.151 0.924 1.00 0.00 N ATOM 898 CZ ARG A 57 9.328 4.683 2.125 1.00 0.00 C ATOM 899 NH1 ARG A 57 8.120 4.368 2.506 1.00 0.00 N ATOM 900 NH2 ARG A 57 10.331 4.530 2.946 1.00 0.00 N ATOM 0 H ARG A 57 8.052 0.573 -0.933 1.00 0.00 H new ATOM 0 HA ARG A 57 10.506 1.674 -2.325 1.00 0.00 H new ATOM 0 HB2 ARG A 57 8.959 2.080 0.219 1.00 0.00 H new ATOM 0 HB3 ARG A 57 10.701 2.048 0.414 1.00 0.00 H new ATOM 0 HG2 ARG A 57 10.971 4.060 -0.652 1.00 0.00 H new ATOM 0 HG3 ARG A 57 9.886 3.612 -1.954 1.00 0.00 H new ATOM 0 HD2 ARG A 57 8.523 5.235 -0.961 1.00 0.00 H new ATOM 0 HD3 ARG A 57 8.038 3.891 0.053 1.00 0.00 H new ATOM 0 HE ARG A 57 10.134 5.965 0.789 1.00 0.00 H new ATOM 0 HH11 ARG A 57 7.336 4.487 1.865 1.00 0.00 H new ATOM 0 HH12 ARG A 57 7.960 4.002 3.445 1.00 0.00 H new ATOM 0 HH21 ARG A 57 11.275 4.776 2.649 1.00 0.00 H new ATOM 0 HH22 ARG A 57 10.171 4.164 3.885 1.00 0.00 H new ATOM 914 N SER A 58 10.337 -1.150 -1.349 1.00 0.00 N ATOM 915 CA SER A 58 11.058 -2.406 -0.986 1.00 0.00 C ATOM 916 C SER A 58 12.564 -2.239 -1.196 1.00 0.00 C ATOM 917 O SER A 58 13.006 -1.702 -2.193 1.00 0.00 O ATOM 918 CB SER A 58 10.501 -3.467 -1.933 1.00 0.00 C ATOM 919 OG SER A 58 9.260 -3.020 -2.464 1.00 0.00 O ATOM 0 H SER A 58 9.452 -1.289 -1.836 1.00 0.00 H new ATOM 0 HA SER A 58 10.915 -2.674 0.061 1.00 0.00 H new ATOM 0 HB2 SER A 58 11.208 -3.657 -2.741 1.00 0.00 H new ATOM 0 HB3 SER A 58 10.364 -4.409 -1.402 1.00 0.00 H new ATOM 0 HG SER A 58 8.902 -3.699 -3.073 1.00 0.00 H new ATOM 925 N GLY A 59 13.355 -2.694 -0.265 1.00 0.00 N ATOM 926 CA GLY A 59 14.830 -2.562 -0.411 1.00 0.00 C ATOM 927 C GLY A 59 15.491 -2.653 0.965 1.00 0.00 C ATOM 928 O GLY A 59 16.579 -3.173 1.108 1.00 0.00 O ATOM 0 H GLY A 59 13.043 -3.152 0.591 1.00 0.00 H new ATOM 0 HA2 GLY A 59 15.213 -3.348 -1.062 1.00 0.00 H new ATOM 0 HA3 GLY A 59 15.075 -1.610 -0.881 1.00 0.00 H new ATOM 932 N ARG A 60 14.841 -2.149 1.979 1.00 0.00 N ATOM 933 CA ARG A 60 15.434 -2.205 3.346 1.00 0.00 C ATOM 934 C ARG A 60 14.583 -3.093 4.260 1.00 0.00 C ATOM 935 O ARG A 60 13.947 -2.622 5.181 1.00 0.00 O ATOM 936 CB ARG A 60 15.423 -0.758 3.840 1.00 0.00 C ATOM 937 CG ARG A 60 16.010 0.156 2.762 1.00 0.00 C ATOM 938 CD ARG A 60 17.374 -0.383 2.322 1.00 0.00 C ATOM 939 NE ARG A 60 17.948 0.684 1.456 1.00 0.00 N ATOM 940 CZ ARG A 60 18.858 1.489 1.931 1.00 0.00 C ATOM 941 NH1 ARG A 60 19.945 1.002 2.466 1.00 0.00 N ATOM 942 NH2 ARG A 60 18.683 2.780 1.874 1.00 0.00 N ATOM 0 H ARG A 60 13.926 -1.702 1.920 1.00 0.00 H new ATOM 0 HA ARG A 60 16.439 -2.628 3.343 1.00 0.00 H new ATOM 0 HB2 ARG A 60 14.404 -0.451 4.076 1.00 0.00 H new ATOM 0 HB3 ARG A 60 16.003 -0.672 4.759 1.00 0.00 H new ATOM 0 HG2 ARG A 60 15.335 0.208 1.908 1.00 0.00 H new ATOM 0 HG3 ARG A 60 16.115 1.170 3.148 1.00 0.00 H new ATOM 0 HD2 ARG A 60 18.015 -0.582 3.180 1.00 0.00 H new ATOM 0 HD3 ARG A 60 17.271 -1.321 1.777 1.00 0.00 H new ATOM 0 HE ARG A 60 17.630 0.785 0.492 1.00 0.00 H new ATOM 0 HH11 ARG A 60 20.082 -0.008 2.512 1.00 0.00 H new ATOM 0 HH12 ARG A 60 20.657 1.631 2.837 1.00 0.00 H new ATOM 0 HH21 ARG A 60 17.834 3.162 1.458 1.00 0.00 H new ATOM 0 HH22 ARG A 60 19.395 3.408 2.246 1.00 0.00 H new ATOM 956 N CYS A 61 14.573 -4.375 4.014 1.00 0.00 N ATOM 957 CA CYS A 61 13.771 -5.297 4.871 1.00 0.00 C ATOM 958 C CYS A 61 13.928 -4.915 6.345 1.00 0.00 C ATOM 959 O CYS A 61 14.911 -5.243 6.981 1.00 0.00 O ATOM 960 CB CYS A 61 14.368 -6.682 4.613 1.00 0.00 C ATOM 961 SG CYS A 61 13.037 -7.880 4.364 1.00 0.00 S ATOM 0 H CYS A 61 15.086 -4.825 3.256 1.00 0.00 H new ATOM 0 HA CYS A 61 12.706 -5.258 4.643 1.00 0.00 H new ATOM 0 HB2 CYS A 61 15.014 -6.653 3.735 1.00 0.00 H new ATOM 0 HB3 CYS A 61 14.990 -6.984 5.456 1.00 0.00 H new ATOM 966 N ARG A 62 12.969 -4.223 6.895 1.00 0.00 N ATOM 967 CA ARG A 62 13.064 -3.820 8.327 1.00 0.00 C ATOM 968 C ARG A 62 12.581 -4.958 9.231 1.00 0.00 C ATOM 969 O ARG A 62 11.820 -4.750 10.155 1.00 0.00 O ATOM 970 CB ARG A 62 12.143 -2.606 8.456 1.00 0.00 C ATOM 971 CG ARG A 62 12.984 -1.350 8.690 1.00 0.00 C ATOM 972 CD ARG A 62 13.072 -0.545 7.392 1.00 0.00 C ATOM 973 NE ARG A 62 12.004 0.485 7.505 1.00 0.00 N ATOM 974 CZ ARG A 62 10.749 0.140 7.389 1.00 0.00 C ATOM 975 NH1 ARG A 62 10.253 -0.126 6.212 1.00 0.00 N ATOM 976 NH2 ARG A 62 9.993 0.062 8.449 1.00 0.00 N ATOM 0 H ARG A 62 12.122 -3.919 6.414 1.00 0.00 H new ATOM 0 HA ARG A 62 14.087 -3.591 8.625 1.00 0.00 H new ATOM 0 HB2 ARG A 62 11.545 -2.493 7.552 1.00 0.00 H new ATOM 0 HB3 ARG A 62 11.447 -2.750 9.283 1.00 0.00 H new ATOM 0 HG2 ARG A 62 12.538 -0.742 9.478 1.00 0.00 H new ATOM 0 HG3 ARG A 62 13.983 -1.626 9.027 1.00 0.00 H new ATOM 0 HD2 ARG A 62 14.054 -0.085 7.279 1.00 0.00 H new ATOM 0 HD3 ARG A 62 12.916 -1.182 6.521 1.00 0.00 H new ATOM 0 HE ARG A 62 12.252 1.460 7.673 1.00 0.00 H new ATOM 0 HH11 ARG A 62 10.845 -0.065 5.383 1.00 0.00 H new ATOM 0 HH12 ARG A 62 9.274 -0.395 6.120 1.00 0.00 H new ATOM 0 HH21 ARG A 62 10.381 0.270 9.369 1.00 0.00 H new ATOM 0 HH22 ARG A 62 9.013 -0.207 8.358 1.00 0.00 H new ATOM 990 N ALA A 63 13.016 -6.161 8.971 1.00 0.00 N ATOM 991 CA ALA A 63 12.580 -7.311 9.815 1.00 0.00 C ATOM 992 C ALA A 63 13.387 -8.564 9.464 1.00 0.00 C ATOM 993 CB ALA A 63 11.104 -7.512 9.475 1.00 0.00 C ATOM 0 H ALA A 63 13.654 -6.398 8.211 1.00 0.00 H new ATOM 0 HA ALA A 63 12.733 -7.124 10.878 1.00 0.00 H new ATOM 0 HB1 ALA A 63 10.707 -8.344 10.057 1.00 0.00 H new ATOM 0 HB2 ALA A 63 10.549 -6.605 9.713 1.00 0.00 H new ATOM 0 HB3 ALA A 63 11.002 -7.731 8.412 1.00 0.00 H new