USER MOD reduce.3.24.130724 H: found=0, std=0, add=484, rem=0, adj=15 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 45 TYR OH : rot 180:sc= -0.128 USER MOD Set 1.2: A 47 GLN : amide:sc=-0.00957 X(o=-0.14,f=-0.54) USER MOD Single : A 1 LYS N :NH3+ 160:sc= 0.176 (180deg=-0.77!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot -77:sc= 0.196 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -2.74 K(o=-2.7,f=-4.8!) 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 :FLIP amide:sc= -0.207 F(o=-0.74,f=-0.21) USER MOD Single : A 20 ASN :FLIP amide:sc= -0.0574 F(o=-0.8,f=-0.057) USER MOD Single : A 21 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.157) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -2.77! C(o=-2.8!,f=-5.6!) USER MOD Single : A 28 LYS NZ :NH3+ -139:sc= -0.106 (180deg=-0.768) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 44:sc= -0.341 USER MOD Single : A 36 TYR OH : rot 165:sc= -0.695 USER MOD Single : A 41 THR OG1 : rot -81:sc= 0.88 USER MOD Single : A 43 SER OG : rot 158:sc= -4.21! USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0.173 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -3.426 14.076 -2.319 1.00 0.00 N ATOM 2 CA LYS A 1 -4.171 13.463 -3.457 1.00 0.00 C ATOM 3 C LYS A 1 -3.197 12.770 -4.414 1.00 0.00 C ATOM 4 O LYS A 1 -2.998 13.202 -5.533 1.00 0.00 O ATOM 5 CB LYS A 1 -4.862 14.636 -4.150 1.00 0.00 C ATOM 6 CG LYS A 1 -3.832 15.726 -4.448 1.00 0.00 C ATOM 7 CD LYS A 1 -4.387 16.676 -5.511 1.00 0.00 C ATOM 8 CE LYS A 1 -3.498 16.621 -6.755 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.292 17.288 -7.822 1.00 0.00 N ATOM 0 H1 LYS A 1 -4.014 14.808 -1.873 1.00 0.00 H new ATOM 0 H2 LYS A 1 -3.197 13.342 -1.619 1.00 0.00 H new ATOM 0 H3 LYS A 1 -2.547 14.505 -2.671 1.00 0.00 H new ATOM 0 HA LYS A 1 -4.883 12.706 -3.128 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -5.332 14.301 -5.075 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -5.655 15.032 -3.515 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -3.598 16.278 -3.538 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -2.902 15.277 -4.796 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.408 16.395 -5.768 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -4.424 17.693 -5.122 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.551 17.135 -6.587 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -3.259 15.592 -7.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.749 17.290 -8.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.184 16.773 -7.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -4.499 18.267 -7.540 1.00 0.00 H new ATOM 25 N ILE A 2 -2.588 11.699 -3.983 1.00 0.00 N ATOM 26 CA ILE A 2 -1.627 10.980 -4.866 1.00 0.00 C ATOM 27 C ILE A 2 -2.086 9.537 -5.087 1.00 0.00 C ATOM 28 O ILE A 2 -2.913 9.016 -4.362 1.00 0.00 O ATOM 29 CB ILE A 2 -0.290 11.013 -4.115 1.00 0.00 C ATOM 30 CG1 ILE A 2 0.852 10.744 -5.100 1.00 0.00 C ATOM 31 CG2 ILE A 2 -0.276 9.946 -3.015 1.00 0.00 C ATOM 32 CD1 ILE A 2 2.148 10.490 -4.328 1.00 0.00 C ATOM 0 H ILE A 2 -2.715 11.291 -3.057 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.550 11.441 -5.851 1.00 0.00 H new ATOM 0 HB ILE A 2 -0.161 11.995 -3.659 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.613 9.882 -5.722 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.977 11.595 -5.769 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.678 9.979 -2.489 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.086 10.138 -2.311 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.410 8.961 -3.462 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.959 10.299 -5.031 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.390 11.365 -3.725 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.020 9.625 -3.677 1.00 0.00 H new ATOM 44 N ASP A 3 -1.546 8.891 -6.080 1.00 0.00 N ATOM 45 CA ASP A 3 -1.933 7.479 -6.359 1.00 0.00 C ATOM 46 C ASP A 3 -0.682 6.598 -6.388 1.00 0.00 C ATOM 47 O ASP A 3 0.191 6.776 -7.214 1.00 0.00 O ATOM 48 CB ASP A 3 -2.598 7.515 -7.734 1.00 0.00 C ATOM 49 CG ASP A 3 -1.622 8.097 -8.759 1.00 0.00 C ATOM 50 OD1 ASP A 3 -0.659 8.721 -8.344 1.00 0.00 O ATOM 51 OD2 ASP A 3 -1.852 7.907 -9.942 1.00 0.00 O ATOM 0 H ASP A 3 -0.849 9.281 -6.715 1.00 0.00 H new ATOM 0 HA ASP A 3 -2.599 7.069 -5.600 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -2.897 6.510 -8.031 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -3.504 8.119 -7.695 1.00 0.00 H new ATOM 56 N GLY A 4 -0.582 5.654 -5.494 1.00 0.00 N ATOM 57 CA GLY A 4 0.626 4.777 -5.482 1.00 0.00 C ATOM 58 C GLY A 4 0.287 3.416 -4.873 1.00 0.00 C ATOM 59 O GLY A 4 -0.865 3.057 -4.730 1.00 0.00 O ATOM 0 H GLY A 4 -1.277 5.451 -4.776 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.999 4.646 -6.498 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.423 5.251 -4.909 1.00 0.00 H new ATOM 63 N TYR A 5 1.288 2.653 -4.518 1.00 0.00 N ATOM 64 CA TYR A 5 1.030 1.310 -3.920 1.00 0.00 C ATOM 65 C TYR A 5 1.732 1.182 -2.563 1.00 0.00 C ATOM 66 O TYR A 5 2.910 0.883 -2.502 1.00 0.00 O ATOM 67 CB TYR A 5 1.631 0.311 -4.914 1.00 0.00 C ATOM 68 CG TYR A 5 1.032 0.519 -6.286 1.00 0.00 C ATOM 69 CD1 TYR A 5 1.400 1.631 -7.053 1.00 0.00 C ATOM 70 CD2 TYR A 5 0.117 -0.411 -6.797 1.00 0.00 C ATOM 71 CE1 TYR A 5 0.850 1.816 -8.328 1.00 0.00 C ATOM 72 CE2 TYR A 5 -0.432 -0.226 -8.072 1.00 0.00 C ATOM 73 CZ TYR A 5 -0.065 0.887 -8.838 1.00 0.00 C ATOM 74 OH TYR A 5 -0.605 1.068 -10.096 1.00 0.00 O ATOM 0 H TYR A 5 2.272 2.902 -4.616 1.00 0.00 H new ATOM 0 HA TYR A 5 -0.033 1.139 -3.749 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.713 0.436 -4.958 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.442 -0.708 -4.577 1.00 0.00 H new ATOM 0 HD1 TYR A 5 2.108 2.346 -6.662 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -0.165 -1.271 -6.207 1.00 0.00 H new ATOM 0 HE1 TYR A 5 1.132 2.676 -8.918 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.139 -0.942 -8.465 1.00 0.00 H new ATOM 0 HH TYR A 5 -1.299 1.759 -10.058 1.00 0.00 H new ATOM 84 N PRO A 6 0.982 1.405 -1.516 1.00 0.00 N ATOM 85 CA PRO A 6 1.539 1.301 -0.144 1.00 0.00 C ATOM 86 C PRO A 6 1.829 -0.163 0.214 1.00 0.00 C ATOM 87 O PRO A 6 0.995 -1.030 0.049 1.00 0.00 O ATOM 88 CB PRO A 6 0.429 1.871 0.737 1.00 0.00 C ATOM 89 CG PRO A 6 -0.824 1.680 -0.055 1.00 0.00 C ATOM 90 CD PRO A 6 -0.437 1.780 -1.506 1.00 0.00 C ATOM 0 HA PRO A 6 2.485 1.830 -0.026 1.00 0.00 H new ATOM 0 HB2 PRO A 6 0.376 1.350 1.693 1.00 0.00 H new ATOM 0 HB3 PRO A 6 0.601 2.925 0.957 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.274 0.711 0.160 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.564 2.438 0.202 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -1.032 1.110 -2.126 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.587 2.788 -1.892 1.00 0.00 H new ATOM 98 N VAL A 7 3.009 -0.440 0.704 1.00 0.00 N ATOM 99 CA VAL A 7 3.354 -1.849 1.073 1.00 0.00 C ATOM 100 C VAL A 7 2.773 -2.202 2.442 1.00 0.00 C ATOM 101 O VAL A 7 1.881 -1.545 2.941 1.00 0.00 O ATOM 102 CB VAL A 7 4.883 -1.901 1.116 1.00 0.00 C ATOM 103 CG1 VAL A 7 5.437 -1.780 -0.306 1.00 0.00 C ATOM 104 CG2 VAL A 7 5.411 -0.753 1.974 1.00 0.00 C ATOM 0 H VAL A 7 3.748 0.244 0.865 1.00 0.00 H new ATOM 0 HA VAL A 7 2.944 -2.563 0.358 1.00 0.00 H new ATOM 0 HB VAL A 7 5.202 -2.849 1.549 1.00 0.00 H new ATOM 0 HG11 VAL A 7 6.526 -1.817 -0.277 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.062 -2.604 -0.914 1.00 0.00 H new ATOM 0 HG13 VAL A 7 5.118 -0.833 -0.742 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.500 -0.792 2.003 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.093 0.198 1.546 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.017 -0.844 2.986 1.00 0.00 H new ATOM 114 N ASP A 8 3.269 -3.243 3.046 1.00 0.00 N ATOM 115 CA ASP A 8 2.745 -3.655 4.381 1.00 0.00 C ATOM 116 C ASP A 8 3.250 -2.708 5.472 1.00 0.00 C ATOM 117 O ASP A 8 2.610 -1.729 5.803 1.00 0.00 O ATOM 118 CB ASP A 8 3.292 -5.066 4.600 1.00 0.00 C ATOM 119 CG ASP A 8 2.192 -6.090 4.313 1.00 0.00 C ATOM 120 OD1 ASP A 8 1.370 -5.820 3.452 1.00 0.00 O ATOM 121 OD2 ASP A 8 2.190 -7.126 4.956 1.00 0.00 O ATOM 0 H ASP A 8 4.016 -3.829 2.674 1.00 0.00 H new ATOM 0 HA ASP A 8 1.656 -3.626 4.421 1.00 0.00 H new ATOM 0 HB2 ASP A 8 4.147 -5.242 3.947 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.647 -5.175 5.625 1.00 0.00 H new ATOM 126 N TYR A 9 4.390 -2.995 6.037 1.00 0.00 N ATOM 127 CA TYR A 9 4.938 -2.115 7.109 1.00 0.00 C ATOM 128 C TYR A 9 6.459 -2.009 6.975 1.00 0.00 C ATOM 129 O TYR A 9 6.993 -0.961 6.670 1.00 0.00 O ATOM 130 CB TYR A 9 4.563 -2.812 8.416 1.00 0.00 C ATOM 131 CG TYR A 9 3.830 -1.844 9.313 1.00 0.00 C ATOM 132 CD1 TYR A 9 2.438 -1.726 9.224 1.00 0.00 C ATOM 133 CD2 TYR A 9 4.541 -1.066 10.234 1.00 0.00 C ATOM 134 CE1 TYR A 9 1.757 -0.830 10.057 1.00 0.00 C ATOM 135 CE2 TYR A 9 3.860 -0.170 11.066 1.00 0.00 C ATOM 136 CZ TYR A 9 2.468 -0.052 10.979 1.00 0.00 C ATOM 137 OH TYR A 9 1.797 0.829 11.801 1.00 0.00 O ATOM 0 H TYR A 9 4.967 -3.802 5.803 1.00 0.00 H new ATOM 0 HA TYR A 9 4.543 -1.101 7.058 1.00 0.00 H new ATOM 0 HB2 TYR A 9 3.936 -3.679 8.210 1.00 0.00 H new ATOM 0 HB3 TYR A 9 5.460 -3.178 8.915 1.00 0.00 H new ATOM 0 HD1 TYR A 9 1.889 -2.326 8.513 1.00 0.00 H new ATOM 0 HD2 TYR A 9 5.615 -1.157 10.303 1.00 0.00 H new ATOM 0 HE1 TYR A 9 0.683 -0.739 9.988 1.00 0.00 H new ATOM 0 HE2 TYR A 9 4.409 0.431 11.776 1.00 0.00 H new ATOM 0 HH TYR A 9 2.439 1.289 12.381 1.00 0.00 H new ATOM 147 N TRP A 10 7.159 -3.088 7.194 1.00 0.00 N ATOM 148 CA TRP A 10 8.645 -3.051 7.073 1.00 0.00 C ATOM 149 C TRP A 10 9.057 -3.393 5.642 1.00 0.00 C ATOM 150 O TRP A 10 10.218 -3.611 5.356 1.00 0.00 O ATOM 151 CB TRP A 10 9.156 -4.119 8.044 1.00 0.00 C ATOM 152 CG TRP A 10 8.413 -4.021 9.338 1.00 0.00 C ATOM 153 CD1 TRP A 10 8.718 -3.175 10.347 1.00 0.00 C ATOM 154 CD2 TRP A 10 7.250 -4.780 9.775 1.00 0.00 C ATOM 155 NE1 TRP A 10 7.816 -3.366 11.378 1.00 0.00 N ATOM 156 CE2 TRP A 10 6.892 -4.346 11.074 1.00 0.00 C ATOM 157 CE3 TRP A 10 6.479 -5.794 9.180 1.00 0.00 C ATOM 158 CZ2 TRP A 10 5.808 -4.896 11.756 1.00 0.00 C ATOM 159 CZ3 TRP A 10 5.386 -6.352 9.864 1.00 0.00 C ATOM 160 CH2 TRP A 10 5.052 -5.904 11.150 1.00 0.00 C ATOM 0 H TRP A 10 6.767 -3.994 7.451 1.00 0.00 H new ATOM 0 HA TRP A 10 9.054 -2.067 7.303 1.00 0.00 H new ATOM 0 HB2 TRP A 10 9.023 -5.111 7.612 1.00 0.00 H new ATOM 0 HB3 TRP A 10 10.224 -3.987 8.216 1.00 0.00 H new ATOM 0 HD1 TRP A 10 9.533 -2.466 10.348 1.00 0.00 H new ATOM 0 HE1 TRP A 10 7.831 -2.846 12.256 1.00 0.00 H new ATOM 0 HE3 TRP A 10 6.729 -6.146 8.190 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 5.554 -4.546 12.746 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 4.800 -7.130 9.397 1.00 0.00 H new ATOM 0 HH2 TRP A 10 4.212 -6.337 11.672 1.00 0.00 H new ATOM 171 N ASN A 11 8.108 -3.446 4.744 1.00 0.00 N ATOM 172 CA ASN A 11 8.418 -3.774 3.324 1.00 0.00 C ATOM 173 C ASN A 11 8.930 -5.213 3.201 1.00 0.00 C ATOM 174 O ASN A 11 9.333 -5.646 2.140 1.00 0.00 O ATOM 175 CB ASN A 11 9.516 -2.794 2.926 1.00 0.00 C ATOM 176 CG ASN A 11 9.153 -1.385 3.396 1.00 0.00 C ATOM 177 OD1 ASN A 11 8.006 -1.101 3.682 1.00 0.00 O ATOM 178 ND2 ASN A 11 10.094 -0.485 3.491 1.00 0.00 N ATOM 0 H ASN A 11 7.121 -3.274 4.938 1.00 0.00 H new ATOM 0 HA ASN A 11 7.537 -3.695 2.687 1.00 0.00 H new ATOM 0 HB2 ASN A 11 10.465 -3.100 3.366 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.648 -2.803 1.844 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.867 0.458 3.806 1.00 0.00 H new ATOM 0 HD22 ASN A 11 11.056 -0.725 3.251 1.00 0.00 H new ATOM 185 N CYS A 12 8.921 -5.958 4.272 1.00 0.00 N ATOM 186 CA CYS A 12 9.412 -7.361 4.196 1.00 0.00 C ATOM 187 C CYS A 12 8.385 -8.225 3.466 1.00 0.00 C ATOM 188 O CYS A 12 8.728 -9.109 2.705 1.00 0.00 O ATOM 189 CB CYS A 12 9.572 -7.808 5.650 1.00 0.00 C ATOM 190 SG CYS A 12 10.848 -9.090 5.757 1.00 0.00 S ATOM 0 H CYS A 12 8.597 -5.657 5.191 1.00 0.00 H new ATOM 0 HA CYS A 12 10.350 -7.450 3.648 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.844 -6.957 6.274 1.00 0.00 H new ATOM 0 HB3 CYS A 12 8.625 -8.191 6.029 1.00 0.00 H new ATOM 195 N LYS A 13 7.128 -7.962 3.678 1.00 0.00 N ATOM 196 CA LYS A 13 6.076 -8.751 2.984 1.00 0.00 C ATOM 197 C LYS A 13 5.789 -8.122 1.618 1.00 0.00 C ATOM 198 O LYS A 13 5.974 -6.937 1.424 1.00 0.00 O ATOM 199 CB LYS A 13 4.848 -8.669 3.893 1.00 0.00 C ATOM 200 CG LYS A 13 4.053 -9.973 3.792 1.00 0.00 C ATOM 201 CD LYS A 13 3.609 -10.413 5.189 1.00 0.00 C ATOM 202 CE LYS A 13 2.586 -11.545 5.064 1.00 0.00 C ATOM 203 NZ LYS A 13 2.714 -12.323 6.329 1.00 0.00 N ATOM 0 H LYS A 13 6.783 -7.233 4.303 1.00 0.00 H new ATOM 0 HA LYS A 13 6.370 -9.786 2.809 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.156 -8.497 4.924 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.222 -7.825 3.602 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.183 -9.832 3.151 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.665 -10.749 3.333 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.470 -10.748 5.768 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.172 -9.571 5.726 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.576 -11.153 4.943 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.792 -12.169 4.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.043 -13.117 6.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.683 -12.690 6.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.505 -11.705 7.139 1.00 0.00 H new ATOM 217 N ARG A 14 5.354 -8.907 0.670 1.00 0.00 N ATOM 218 CA ARG A 14 5.067 -8.359 -0.690 1.00 0.00 C ATOM 219 C ARG A 14 4.432 -6.965 -0.598 1.00 0.00 C ATOM 220 O ARG A 14 3.898 -6.579 0.423 1.00 0.00 O ATOM 221 CB ARG A 14 4.089 -9.355 -1.315 1.00 0.00 C ATOM 222 CG ARG A 14 2.962 -9.656 -0.325 1.00 0.00 C ATOM 223 CD ARG A 14 2.013 -10.693 -0.932 1.00 0.00 C ATOM 224 NE ARG A 14 2.658 -12.007 -0.662 1.00 0.00 N ATOM 225 CZ ARG A 14 3.563 -12.472 -1.479 1.00 0.00 C ATOM 226 NH1 ARG A 14 3.373 -12.408 -2.769 1.00 0.00 N ATOM 227 NH2 ARG A 14 4.660 -12.999 -1.007 1.00 0.00 N ATOM 0 H ARG A 14 5.184 -9.907 0.777 1.00 0.00 H new ATOM 0 HA ARG A 14 5.975 -8.243 -1.282 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.677 -8.946 -2.237 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.610 -10.275 -1.579 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.376 -10.030 0.611 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.417 -8.742 -0.089 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.024 -10.637 -0.477 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.881 -10.530 -2.002 1.00 0.00 H new ATOM 0 HE ARG A 14 2.392 -12.545 0.163 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.517 -11.994 -3.139 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.081 -12.772 -3.407 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.810 -13.047 0.001 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.367 -13.362 -1.646 1.00 0.00 H new ATOM 241 N ILE A 15 4.490 -6.210 -1.663 1.00 0.00 N ATOM 242 CA ILE A 15 3.896 -4.838 -1.650 1.00 0.00 C ATOM 243 C ILE A 15 2.362 -4.907 -1.614 1.00 0.00 C ATOM 244 O ILE A 15 1.682 -3.899 -1.601 1.00 0.00 O ATOM 245 CB ILE A 15 4.387 -4.169 -2.940 1.00 0.00 C ATOM 246 CG1 ILE A 15 4.023 -5.029 -4.158 1.00 0.00 C ATOM 247 CG2 ILE A 15 5.907 -4.001 -2.874 1.00 0.00 C ATOM 248 CD1 ILE A 15 4.437 -4.299 -5.437 1.00 0.00 C ATOM 0 H ILE A 15 4.924 -6.484 -2.544 1.00 0.00 H new ATOM 0 HA ILE A 15 4.197 -4.275 -0.766 1.00 0.00 H new ATOM 0 HB ILE A 15 3.908 -3.195 -3.039 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.525 -5.995 -4.098 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.951 -5.227 -4.170 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.261 -3.526 -3.789 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.167 -3.379 -2.018 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.377 -4.979 -2.768 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.179 -4.908 -6.303 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.914 -3.344 -5.496 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.513 -4.124 -5.424 1.00 0.00 H new ATOM 260 N CYS A 16 1.815 -6.091 -1.586 1.00 0.00 N ATOM 261 CA CYS A 16 0.332 -6.241 -1.532 1.00 0.00 C ATOM 262 C CYS A 16 -0.028 -7.415 -0.615 1.00 0.00 C ATOM 263 O CYS A 16 0.390 -8.534 -0.836 1.00 0.00 O ATOM 264 CB CYS A 16 -0.092 -6.524 -2.977 1.00 0.00 C ATOM 265 SG CYS A 16 -1.733 -7.297 -3.011 1.00 0.00 S ATOM 0 H CYS A 16 2.335 -6.968 -1.598 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.169 -5.358 -1.136 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.108 -5.595 -3.547 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.636 -7.179 -3.455 1.00 0.00 H new ATOM 270 N TRP A 17 -0.797 -7.172 0.412 1.00 0.00 N ATOM 271 CA TRP A 17 -1.173 -8.282 1.334 1.00 0.00 C ATOM 272 C TRP A 17 -1.947 -9.361 0.571 1.00 0.00 C ATOM 273 O TRP A 17 -1.592 -9.727 -0.532 1.00 0.00 O ATOM 274 CB TRP A 17 -2.059 -7.636 2.399 1.00 0.00 C ATOM 275 CG TRP A 17 -1.957 -8.418 3.670 1.00 0.00 C ATOM 276 CD1 TRP A 17 -0.800 -8.763 4.280 1.00 0.00 C ATOM 277 CD2 TRP A 17 -3.030 -8.959 4.495 1.00 0.00 C ATOM 278 NE1 TRP A 17 -1.093 -9.479 5.426 1.00 0.00 N ATOM 279 CE2 TRP A 17 -2.454 -9.626 5.603 1.00 0.00 C ATOM 280 CE3 TRP A 17 -4.433 -8.935 4.392 1.00 0.00 C ATOM 281 CZ2 TRP A 17 -3.242 -10.247 6.573 1.00 0.00 C ATOM 282 CZ3 TRP A 17 -5.228 -9.560 5.367 1.00 0.00 C ATOM 283 CH2 TRP A 17 -4.634 -10.214 6.455 1.00 0.00 C ATOM 0 H TRP A 17 -1.180 -6.257 0.652 1.00 0.00 H new ATOM 0 HA TRP A 17 -0.301 -8.766 1.774 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -1.750 -6.604 2.568 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -3.094 -7.607 2.059 1.00 0.00 H new ATOM 0 HD1 TRP A 17 0.192 -8.519 3.929 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -0.389 -9.853 6.063 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -4.902 -8.433 3.558 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -2.779 -10.750 7.409 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -6.304 -9.536 5.278 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -5.251 -10.692 7.201 1.00 0.00 H new ATOM 294 N TYR A 18 -2.998 -9.877 1.148 1.00 0.00 N ATOM 295 CA TYR A 18 -3.781 -10.934 0.449 1.00 0.00 C ATOM 296 C TYR A 18 -5.279 -10.758 0.719 1.00 0.00 C ATOM 297 O TYR A 18 -6.030 -11.713 0.745 1.00 0.00 O ATOM 298 CB TYR A 18 -3.276 -12.249 1.043 1.00 0.00 C ATOM 299 CG TYR A 18 -3.560 -13.380 0.086 1.00 0.00 C ATOM 300 CD1 TYR A 18 -3.066 -13.330 -1.222 1.00 0.00 C ATOM 301 CD2 TYR A 18 -4.317 -14.478 0.508 1.00 0.00 C ATOM 302 CE1 TYR A 18 -3.330 -14.381 -2.109 1.00 0.00 C ATOM 303 CE2 TYR A 18 -4.581 -15.529 -0.377 1.00 0.00 C ATOM 304 CZ TYR A 18 -4.087 -15.480 -1.686 1.00 0.00 C ATOM 305 OH TYR A 18 -4.346 -16.516 -2.560 1.00 0.00 O ATOM 0 H TYR A 18 -3.347 -9.613 2.070 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.654 -10.897 -0.633 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.205 -12.184 1.237 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.763 -12.438 2.000 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.482 -12.482 -1.547 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -4.698 -14.514 1.518 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.950 -14.344 -3.119 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -5.165 -16.377 -0.051 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.883 -17.199 -2.107 1.00 0.00 H new ATOM 315 N ASN A 19 -5.721 -9.546 0.916 1.00 0.00 N ATOM 316 CA ASN A 19 -7.172 -9.316 1.178 1.00 0.00 C ATOM 317 C ASN A 19 -7.629 -8.011 0.519 1.00 0.00 C ATOM 318 O ASN A 19 -6.973 -6.993 0.615 1.00 0.00 O ATOM 319 CB ASN A 19 -7.298 -9.218 2.700 1.00 0.00 C ATOM 320 CG ASN A 19 -8.442 -10.118 3.172 1.00 0.00 C ATOM 321 OD1 ASN A 19 -9.631 -9.966 2.657 1.00 0.00 O flip ATOM 322 ND2 ASN A 19 -8.252 -10.969 4.019 1.00 0.00 N flip ATOM 0 H ASN A 19 -5.142 -8.706 0.907 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.792 -10.115 0.771 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -6.364 -9.519 3.174 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.487 -8.186 2.995 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -7.323 -11.089 4.422 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.022 -11.563 4.326 1.00 0.00 H new ATOM 329 N ASN A 20 -8.751 -8.035 -0.149 1.00 0.00 N ATOM 330 CA ASN A 20 -9.251 -6.797 -0.814 1.00 0.00 C ATOM 331 C ASN A 20 -9.691 -5.775 0.238 1.00 0.00 C ATOM 332 O ASN A 20 -10.018 -4.648 -0.079 1.00 0.00 O ATOM 333 CB ASN A 20 -10.446 -7.251 -1.652 1.00 0.00 C ATOM 334 CG ASN A 20 -10.001 -8.329 -2.644 1.00 0.00 C ATOM 335 OD1 ASN A 20 -8.758 -8.363 -3.040 1.00 0.00 O flip ATOM 336 ND2 ASN A 20 -10.795 -9.147 -3.064 1.00 0.00 N flip ATOM 0 H ASN A 20 -9.343 -8.858 -0.263 1.00 0.00 H new ATOM 0 HA ASN A 20 -8.485 -6.318 -1.424 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -11.230 -7.642 -1.003 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -10.870 -6.402 -2.189 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -11.767 -9.120 -2.754 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -10.490 -9.860 -3.726 1.00 0.00 H new ATOM 343 N LYS A 21 -9.702 -6.159 1.485 1.00 0.00 N ATOM 344 CA LYS A 21 -10.121 -5.204 2.550 1.00 0.00 C ATOM 345 C LYS A 21 -8.905 -4.743 3.355 1.00 0.00 C ATOM 346 O LYS A 21 -8.925 -3.703 3.982 1.00 0.00 O ATOM 347 CB LYS A 21 -11.092 -5.989 3.435 1.00 0.00 C ATOM 348 CG LYS A 21 -10.315 -6.992 4.290 1.00 0.00 C ATOM 349 CD LYS A 21 -11.264 -7.651 5.295 1.00 0.00 C ATOM 350 CE LYS A 21 -10.952 -7.141 6.704 1.00 0.00 C ATOM 351 NZ LYS A 21 -11.644 -5.825 6.799 1.00 0.00 N ATOM 0 H LYS A 21 -9.440 -7.089 1.812 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.586 -4.307 2.140 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.649 -5.305 4.076 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.821 -6.512 2.816 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -9.858 -7.750 3.654 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -9.505 -6.487 4.816 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.298 -7.425 5.036 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.155 -8.735 5.257 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.315 -7.833 7.464 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -9.878 -7.034 6.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -11.726 -5.547 7.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -11.096 -5.107 6.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.594 -5.901 6.382 1.00 0.00 H new ATOM 365 N TYR A 22 -7.844 -5.502 3.337 1.00 0.00 N ATOM 366 CA TYR A 22 -6.629 -5.093 4.097 1.00 0.00 C ATOM 367 C TYR A 22 -5.951 -3.920 3.387 1.00 0.00 C ATOM 368 O TYR A 22 -5.751 -2.865 3.956 1.00 0.00 O ATOM 369 CB TYR A 22 -5.716 -6.317 4.090 1.00 0.00 C ATOM 370 CG TYR A 22 -4.756 -6.230 5.252 1.00 0.00 C ATOM 371 CD1 TYR A 22 -5.244 -6.175 6.562 1.00 0.00 C ATOM 372 CD2 TYR A 22 -3.376 -6.204 5.017 1.00 0.00 C ATOM 373 CE1 TYR A 22 -4.353 -6.094 7.639 1.00 0.00 C ATOM 374 CE2 TYR A 22 -2.484 -6.124 6.094 1.00 0.00 C ATOM 375 CZ TYR A 22 -2.973 -6.069 7.405 1.00 0.00 C ATOM 376 OH TYR A 22 -2.094 -5.989 8.466 1.00 0.00 O ATOM 0 H TYR A 22 -7.766 -6.384 2.831 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.863 -4.772 5.112 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.310 -7.228 4.161 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.165 -6.368 3.151 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -6.309 -6.195 6.743 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -2.999 -6.246 4.006 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -4.730 -6.051 8.650 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.419 -6.105 5.913 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.174 -5.983 8.129 1.00 0.00 H new ATOM 386 N CYS A 23 -5.604 -4.098 2.144 1.00 0.00 N ATOM 387 CA CYS A 23 -4.948 -2.997 1.387 1.00 0.00 C ATOM 388 C CYS A 23 -5.840 -1.754 1.417 1.00 0.00 C ATOM 389 O CYS A 23 -5.365 -0.639 1.387 1.00 0.00 O ATOM 390 CB CYS A 23 -4.794 -3.542 -0.039 1.00 0.00 C ATOM 391 SG CYS A 23 -4.584 -2.181 -1.219 1.00 0.00 S ATOM 0 H CYS A 23 -5.747 -4.960 1.618 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.986 -2.702 1.805 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.934 -4.210 -0.089 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.671 -4.131 -0.306 1.00 0.00 H new ATOM 396 N ASN A 24 -7.130 -1.936 1.487 1.00 0.00 N ATOM 397 CA ASN A 24 -8.043 -0.757 1.527 1.00 0.00 C ATOM 398 C ASN A 24 -8.113 -0.197 2.951 1.00 0.00 C ATOM 399 O ASN A 24 -8.197 0.996 3.152 1.00 0.00 O ATOM 400 CB ASN A 24 -9.407 -1.296 1.091 1.00 0.00 C ATOM 401 CG ASN A 24 -10.303 -0.135 0.661 1.00 0.00 C ATOM 402 OD1 ASN A 24 -10.944 0.491 1.482 1.00 0.00 O ATOM 403 ND2 ASN A 24 -10.378 0.183 -0.602 1.00 0.00 N ATOM 0 H ASN A 24 -7.591 -2.846 1.518 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.704 0.054 0.882 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.285 -1.999 0.267 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -9.872 -1.843 1.911 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.974 0.956 -0.899 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -9.841 -0.341 -1.293 1.00 0.00 H new ATOM 410 N ASP A 25 -8.072 -1.049 3.941 1.00 0.00 N ATOM 411 CA ASP A 25 -8.131 -0.555 5.349 1.00 0.00 C ATOM 412 C ASP A 25 -6.896 0.298 5.649 1.00 0.00 C ATOM 413 O ASP A 25 -6.994 1.394 6.162 1.00 0.00 O ATOM 414 CB ASP A 25 -8.139 -1.816 6.216 1.00 0.00 C ATOM 415 CG ASP A 25 -7.967 -1.429 7.686 1.00 0.00 C ATOM 416 OD1 ASP A 25 -8.067 -0.250 7.982 1.00 0.00 O ATOM 417 OD2 ASP A 25 -7.739 -2.318 8.489 1.00 0.00 O ATOM 0 H ASP A 25 -8.001 -2.061 3.837 1.00 0.00 H new ATOM 0 HA ASP A 25 -9.006 0.067 5.537 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -9.075 -2.358 6.079 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.335 -2.486 5.909 1.00 0.00 H new ATOM 422 N LEU A 26 -5.735 -0.197 5.322 1.00 0.00 N ATOM 423 CA LEU A 26 -4.491 0.583 5.578 1.00 0.00 C ATOM 424 C LEU A 26 -4.421 1.776 4.626 1.00 0.00 C ATOM 425 O LEU A 26 -4.033 2.864 5.001 1.00 0.00 O ATOM 426 CB LEU A 26 -3.351 -0.396 5.297 1.00 0.00 C ATOM 427 CG LEU A 26 -2.663 -0.768 6.609 1.00 0.00 C ATOM 428 CD1 LEU A 26 -2.350 -2.265 6.615 1.00 0.00 C ATOM 429 CD2 LEU A 26 -1.363 0.027 6.743 1.00 0.00 C ATOM 0 H LEU A 26 -5.593 -1.109 4.888 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.446 0.980 6.592 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.738 -1.291 4.811 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.632 0.053 4.612 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.321 -0.533 7.445 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.859 -2.530 7.551 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.277 -2.831 6.518 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.691 -2.502 5.780 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.870 -0.237 7.679 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.705 -0.209 5.907 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.587 1.094 6.739 1.00 0.00 H new ATOM 441 N CYS A 27 -4.802 1.580 3.395 1.00 0.00 N ATOM 442 CA CYS A 27 -4.764 2.702 2.421 1.00 0.00 C ATOM 443 C CYS A 27 -5.716 3.810 2.872 1.00 0.00 C ATOM 444 O CYS A 27 -5.402 4.980 2.794 1.00 0.00 O ATOM 445 CB CYS A 27 -5.223 2.091 1.101 1.00 0.00 C ATOM 446 SG CYS A 27 -3.810 1.302 0.288 1.00 0.00 S ATOM 0 H CYS A 27 -5.138 0.692 3.023 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.775 3.151 2.333 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.011 1.359 1.280 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.645 2.862 0.456 1.00 0.00 H new ATOM 451 N LYS A 28 -6.875 3.451 3.357 1.00 0.00 N ATOM 452 CA LYS A 28 -7.830 4.493 3.824 1.00 0.00 C ATOM 453 C LYS A 28 -7.223 5.241 5.009 1.00 0.00 C ATOM 454 O LYS A 28 -7.555 6.379 5.274 1.00 0.00 O ATOM 455 CB LYS A 28 -9.088 3.735 4.248 1.00 0.00 C ATOM 456 CG LYS A 28 -10.257 4.159 3.357 1.00 0.00 C ATOM 457 CD LYS A 28 -10.880 2.922 2.707 1.00 0.00 C ATOM 458 CE LYS A 28 -12.385 3.145 2.527 1.00 0.00 C ATOM 459 NZ LYS A 28 -12.952 3.069 3.901 1.00 0.00 N ATOM 0 H LYS A 28 -7.198 2.488 3.449 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.055 5.229 3.053 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.924 2.660 4.166 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.318 3.944 5.293 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.005 4.688 3.948 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -9.910 4.850 2.589 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.412 2.730 1.742 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.703 2.043 3.327 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.589 4.113 2.069 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.822 2.387 1.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.847 2.539 3.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.278 2.585 4.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.128 4.030 4.258 1.00 0.00 H new ATOM 473 N GLY A 29 -6.316 4.617 5.713 1.00 0.00 N ATOM 474 CA GLY A 29 -5.670 5.311 6.861 1.00 0.00 C ATOM 475 C GLY A 29 -4.978 6.556 6.318 1.00 0.00 C ATOM 476 O GLY A 29 -4.971 7.602 6.936 1.00 0.00 O ATOM 0 H GLY A 29 -5.997 3.663 5.543 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.413 5.582 7.611 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -4.949 4.655 7.349 1.00 0.00 H new ATOM 480 N LEU A 30 -4.416 6.446 5.145 1.00 0.00 N ATOM 481 CA LEU A 30 -3.738 7.616 4.522 1.00 0.00 C ATOM 482 C LEU A 30 -4.728 8.345 3.606 1.00 0.00 C ATOM 483 O LEU A 30 -4.348 9.092 2.729 1.00 0.00 O ATOM 484 CB LEU A 30 -2.583 7.022 3.715 1.00 0.00 C ATOM 485 CG LEU A 30 -1.732 6.136 4.626 1.00 0.00 C ATOM 486 CD1 LEU A 30 -1.522 4.771 3.965 1.00 0.00 C ATOM 487 CD2 LEU A 30 -0.375 6.801 4.862 1.00 0.00 C ATOM 0 H LEU A 30 -4.398 5.591 4.589 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.380 8.340 5.254 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.970 6.438 2.880 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.973 7.819 3.291 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.243 6.002 5.579 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.915 4.141 4.616 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.488 4.295 3.798 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.013 4.903 3.011 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.232 6.170 5.511 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.135 6.936 3.908 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.523 7.772 5.335 1.00 0.00 H new ATOM 499 N LYS A 31 -5.997 8.125 3.822 1.00 0.00 N ATOM 500 CA LYS A 31 -7.048 8.791 2.995 1.00 0.00 C ATOM 501 C LYS A 31 -7.057 8.249 1.561 1.00 0.00 C ATOM 502 O LYS A 31 -7.645 8.840 0.678 1.00 0.00 O ATOM 503 CB LYS A 31 -6.696 10.280 3.003 1.00 0.00 C ATOM 504 CG LYS A 31 -7.898 11.087 2.507 1.00 0.00 C ATOM 505 CD LYS A 31 -8.449 11.944 3.648 1.00 0.00 C ATOM 506 CE LYS A 31 -8.236 13.424 3.326 1.00 0.00 C ATOM 507 NZ LYS A 31 -8.859 14.155 4.462 1.00 0.00 N ATOM 0 H LYS A 31 -6.356 7.503 4.547 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.043 8.605 3.399 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.422 10.595 4.010 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -5.832 10.464 2.365 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -7.602 11.722 1.672 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.672 10.415 2.137 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -9.511 11.741 3.789 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -7.949 11.689 4.582 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -7.176 13.661 3.238 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -8.703 13.694 2.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -8.754 15.179 4.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -9.869 13.915 4.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -8.390 13.883 5.349 1.00 0.00 H new ATOM 521 N ALA A 32 -6.434 7.127 1.314 1.00 0.00 N ATOM 522 CA ALA A 32 -6.447 6.579 -0.069 1.00 0.00 C ATOM 523 C ALA A 32 -7.794 5.898 -0.330 1.00 0.00 C ATOM 524 O ALA A 32 -7.955 4.711 -0.135 1.00 0.00 O ATOM 525 CB ALA A 32 -5.297 5.574 -0.107 1.00 0.00 C ATOM 0 H ALA A 32 -5.923 6.574 2.002 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.324 7.345 -0.835 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.240 5.124 -1.098 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.360 6.085 0.114 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.470 4.795 0.636 1.00 0.00 H new ATOM 531 N ASP A 33 -8.767 6.661 -0.750 1.00 0.00 N ATOM 532 CA ASP A 33 -10.122 6.092 -1.005 1.00 0.00 C ATOM 533 C ASP A 33 -10.036 4.708 -1.657 1.00 0.00 C ATOM 534 O ASP A 33 -10.007 3.698 -0.983 1.00 0.00 O ATOM 535 CB ASP A 33 -10.789 7.090 -1.952 1.00 0.00 C ATOM 536 CG ASP A 33 -10.989 8.425 -1.231 1.00 0.00 C ATOM 537 OD1 ASP A 33 -9.997 9.071 -0.937 1.00 0.00 O ATOM 538 OD2 ASP A 33 -12.131 8.778 -0.985 1.00 0.00 O ATOM 0 H ASP A 33 -8.681 7.661 -0.929 1.00 0.00 H new ATOM 0 HA ASP A 33 -10.681 5.953 -0.080 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.172 7.233 -2.839 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -11.749 6.700 -2.290 1.00 0.00 H new ATOM 543 N SER A 34 -10.018 4.654 -2.961 1.00 0.00 N ATOM 544 CA SER A 34 -9.959 3.334 -3.658 1.00 0.00 C ATOM 545 C SER A 34 -8.620 2.637 -3.406 1.00 0.00 C ATOM 546 O SER A 34 -7.665 2.832 -4.128 1.00 0.00 O ATOM 547 CB SER A 34 -10.119 3.663 -5.141 1.00 0.00 C ATOM 548 OG SER A 34 -9.246 4.733 -5.482 1.00 0.00 O ATOM 0 H SER A 34 -10.042 5.467 -3.576 1.00 0.00 H new ATOM 0 HA SER A 34 -10.731 2.654 -3.299 1.00 0.00 H new ATOM 0 HB2 SER A 34 -9.891 2.786 -5.747 1.00 0.00 H new ATOM 0 HB3 SER A 34 -11.152 3.939 -5.355 1.00 0.00 H new ATOM 0 HG SER A 34 -8.366 4.578 -5.079 1.00 0.00 H new ATOM 554 N GLY A 35 -8.551 1.811 -2.396 1.00 0.00 N ATOM 555 CA GLY A 35 -7.282 1.086 -2.103 1.00 0.00 C ATOM 556 C GLY A 35 -7.554 -0.420 -2.128 1.00 0.00 C ATOM 557 O GLY A 35 -8.205 -0.956 -1.255 1.00 0.00 O ATOM 0 H GLY A 35 -9.322 1.607 -1.760 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.522 1.344 -2.840 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.895 1.383 -1.128 1.00 0.00 H new ATOM 561 N TYR A 36 -7.071 -1.105 -3.127 1.00 0.00 N ATOM 562 CA TYR A 36 -7.317 -2.574 -3.204 1.00 0.00 C ATOM 563 C TYR A 36 -6.036 -3.316 -3.588 1.00 0.00 C ATOM 564 O TYR A 36 -5.075 -2.728 -4.044 1.00 0.00 O ATOM 565 CB TYR A 36 -8.373 -2.737 -4.298 1.00 0.00 C ATOM 566 CG TYR A 36 -7.823 -2.223 -5.607 1.00 0.00 C ATOM 567 CD1 TYR A 36 -6.946 -3.014 -6.358 1.00 0.00 C ATOM 568 CD2 TYR A 36 -8.190 -0.954 -6.070 1.00 0.00 C ATOM 569 CE1 TYR A 36 -6.437 -2.537 -7.570 1.00 0.00 C ATOM 570 CE2 TYR A 36 -7.681 -0.476 -7.284 1.00 0.00 C ATOM 571 CZ TYR A 36 -6.805 -1.269 -8.034 1.00 0.00 C ATOM 572 OH TYR A 36 -6.303 -0.799 -9.231 1.00 0.00 O ATOM 0 H TYR A 36 -6.519 -0.714 -3.891 1.00 0.00 H new ATOM 0 HA TYR A 36 -7.643 -2.985 -2.248 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -8.653 -3.786 -4.395 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -9.277 -2.190 -4.031 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -6.662 -3.993 -6.001 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -8.866 -0.343 -5.491 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -5.759 -3.148 -8.148 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -7.964 0.503 -7.641 1.00 0.00 H new ATOM 0 HH TYR A 36 -6.828 -0.025 -9.525 1.00 0.00 H new ATOM 582 N CYS A 37 -6.020 -4.609 -3.414 1.00 0.00 N ATOM 583 CA CYS A 37 -4.808 -5.396 -3.775 1.00 0.00 C ATOM 584 C CYS A 37 -5.074 -6.212 -5.039 1.00 0.00 C ATOM 585 O CYS A 37 -6.054 -6.923 -5.135 1.00 0.00 O ATOM 586 CB CYS A 37 -4.563 -6.321 -2.583 1.00 0.00 C ATOM 587 SG CYS A 37 -2.896 -6.043 -1.936 1.00 0.00 S ATOM 0 H CYS A 37 -6.795 -5.155 -3.037 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.946 -4.760 -3.978 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -5.303 -6.133 -1.805 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -4.678 -7.361 -2.887 1.00 0.00 H new ATOM 592 N TRP A 38 -4.210 -6.120 -6.013 1.00 0.00 N ATOM 593 CA TRP A 38 -4.428 -6.898 -7.264 1.00 0.00 C ATOM 594 C TRP A 38 -3.993 -8.353 -7.059 1.00 0.00 C ATOM 595 O TRP A 38 -3.348 -8.685 -6.084 1.00 0.00 O ATOM 596 CB TRP A 38 -3.565 -6.207 -8.321 1.00 0.00 C ATOM 597 CG TRP A 38 -4.016 -6.636 -9.681 1.00 0.00 C ATOM 598 CD1 TRP A 38 -3.253 -7.296 -10.581 1.00 0.00 C ATOM 599 CD2 TRP A 38 -5.320 -6.453 -10.307 1.00 0.00 C ATOM 600 NE1 TRP A 38 -4.003 -7.527 -11.720 1.00 0.00 N ATOM 601 CE2 TRP A 38 -5.283 -7.027 -11.600 1.00 0.00 C ATOM 602 CE3 TRP A 38 -6.519 -5.849 -9.883 1.00 0.00 C ATOM 603 CZ2 TRP A 38 -6.395 -7.004 -12.442 1.00 0.00 C ATOM 604 CZ3 TRP A 38 -7.640 -5.825 -10.730 1.00 0.00 C ATOM 605 CH2 TRP A 38 -7.578 -6.401 -12.006 1.00 0.00 C ATOM 0 H TRP A 38 -3.368 -5.544 -5.997 1.00 0.00 H new ATOM 0 HA TRP A 38 -5.476 -6.924 -7.562 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -3.646 -5.124 -8.223 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -2.516 -6.463 -8.175 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -2.225 -7.594 -10.435 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -3.652 -8.009 -12.548 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -6.577 -5.402 -8.902 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -6.342 -7.449 -13.424 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -8.555 -5.360 -10.395 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -8.443 -6.379 -12.652 1.00 0.00 H new ATOM 616 N GLY A 39 -4.355 -9.227 -7.959 1.00 0.00 N ATOM 617 CA GLY A 39 -3.976 -10.661 -7.801 1.00 0.00 C ATOM 618 C GLY A 39 -2.734 -10.979 -8.637 1.00 0.00 C ATOM 619 O GLY A 39 -1.977 -11.875 -8.318 1.00 0.00 O ATOM 0 H GLY A 39 -4.896 -9.011 -8.796 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.781 -10.879 -6.751 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.804 -11.299 -8.111 1.00 0.00 H new ATOM 623 N TRP A 40 -2.515 -10.263 -9.705 1.00 0.00 N ATOM 624 CA TRP A 40 -1.318 -10.544 -10.550 1.00 0.00 C ATOM 625 C TRP A 40 -0.070 -9.922 -9.917 1.00 0.00 C ATOM 626 O TRP A 40 0.592 -10.532 -9.102 1.00 0.00 O ATOM 627 CB TRP A 40 -1.623 -9.897 -11.901 1.00 0.00 C ATOM 628 CG TRP A 40 -0.388 -9.866 -12.735 1.00 0.00 C ATOM 629 CD1 TRP A 40 0.225 -8.743 -13.165 1.00 0.00 C ATOM 630 CD2 TRP A 40 0.390 -10.984 -13.253 1.00 0.00 C ATOM 631 NE1 TRP A 40 1.328 -9.098 -13.914 1.00 0.00 N ATOM 632 CE2 TRP A 40 1.475 -10.468 -13.997 1.00 0.00 C ATOM 633 CE3 TRP A 40 0.261 -12.382 -13.150 1.00 0.00 C ATOM 634 CZ2 TRP A 40 2.401 -11.306 -14.618 1.00 0.00 C ATOM 635 CZ3 TRP A 40 1.192 -13.229 -13.774 1.00 0.00 C ATOM 636 CH2 TRP A 40 2.261 -12.691 -14.506 1.00 0.00 C ATOM 0 H TRP A 40 -3.109 -9.499 -10.029 1.00 0.00 H new ATOM 0 HA TRP A 40 -1.122 -11.611 -10.651 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -2.406 -10.456 -12.414 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -1.999 -8.885 -11.753 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.095 -7.733 -12.957 1.00 0.00 H new ATOM 0 HE1 TRP A 40 1.959 -8.428 -14.354 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.558 -12.806 -12.588 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 3.221 -10.887 -15.182 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 1.084 -14.300 -13.690 1.00 0.00 H new ATOM 0 HH2 TRP A 40 2.975 -13.347 -14.982 1.00 0.00 H new ATOM 647 N THR A 41 0.258 -8.714 -10.282 1.00 0.00 N ATOM 648 CA THR A 41 1.464 -8.064 -9.695 1.00 0.00 C ATOM 649 C THR A 41 1.281 -6.544 -9.650 1.00 0.00 C ATOM 650 O THR A 41 2.219 -5.792 -9.821 1.00 0.00 O ATOM 651 CB THR A 41 2.613 -8.442 -10.632 1.00 0.00 C ATOM 652 OG1 THR A 41 2.426 -7.807 -11.889 1.00 0.00 O ATOM 653 CG2 THR A 41 2.636 -9.960 -10.822 1.00 0.00 C ATOM 0 H THR A 41 -0.255 -8.150 -10.959 1.00 0.00 H new ATOM 0 HA THR A 41 1.650 -8.388 -8.671 1.00 0.00 H new ATOM 0 HB THR A 41 3.559 -8.117 -10.199 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.783 -8.320 -12.422 1.00 0.00 H new ATOM 0 HG21 THR A 41 3.454 -10.231 -11.489 1.00 0.00 H new ATOM 0 HG22 THR A 41 2.779 -10.445 -9.857 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.691 -10.287 -11.256 1.00 0.00 H new ATOM 661 N LEU A 42 0.082 -6.089 -9.417 1.00 0.00 N ATOM 662 CA LEU A 42 -0.158 -4.619 -9.357 1.00 0.00 C ATOM 663 C LEU A 42 0.038 -4.113 -7.927 1.00 0.00 C ATOM 664 O LEU A 42 -0.115 -2.942 -7.647 1.00 0.00 O ATOM 665 CB LEU A 42 -1.612 -4.437 -9.790 1.00 0.00 C ATOM 666 CG LEU A 42 -1.670 -3.587 -11.059 1.00 0.00 C ATOM 667 CD1 LEU A 42 -2.938 -3.931 -11.844 1.00 0.00 C ATOM 668 CD2 LEU A 42 -1.695 -2.105 -10.678 1.00 0.00 C ATOM 0 H LEU A 42 -0.742 -6.670 -9.265 1.00 0.00 H new ATOM 0 HA LEU A 42 0.530 -4.062 -9.992 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -2.072 -5.409 -9.970 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.181 -3.958 -8.994 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.794 -3.791 -11.674 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.981 -3.326 -12.749 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -2.924 -4.987 -12.114 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -3.814 -3.726 -11.229 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.736 -1.498 -11.582 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -2.572 -1.902 -10.064 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.794 -1.859 -10.116 1.00 0.00 H new ATOM 680 N SER A 43 0.374 -4.989 -7.017 1.00 0.00 N ATOM 681 CA SER A 43 0.575 -4.551 -5.610 1.00 0.00 C ATOM 682 C SER A 43 -0.719 -3.951 -5.053 1.00 0.00 C ATOM 683 O SER A 43 -1.738 -3.927 -5.718 1.00 0.00 O ATOM 684 CB SER A 43 1.664 -3.484 -5.683 1.00 0.00 C ATOM 685 OG SER A 43 2.418 -3.666 -6.874 1.00 0.00 O ATOM 0 H SER A 43 0.517 -5.984 -7.189 1.00 0.00 H new ATOM 0 HA SER A 43 0.852 -5.378 -4.956 1.00 0.00 H new ATOM 0 HB2 SER A 43 1.217 -2.490 -5.670 1.00 0.00 H new ATOM 0 HB3 SER A 43 2.316 -3.552 -4.812 1.00 0.00 H new ATOM 0 HG SER A 43 2.862 -2.825 -7.112 1.00 0.00 H new ATOM 691 N CYS A 44 -0.684 -3.453 -3.848 1.00 0.00 N ATOM 692 CA CYS A 44 -1.909 -2.836 -3.265 1.00 0.00 C ATOM 693 C CYS A 44 -2.051 -1.417 -3.816 1.00 0.00 C ATOM 694 O CYS A 44 -1.468 -0.486 -3.306 1.00 0.00 O ATOM 695 CB CYS A 44 -1.668 -2.834 -1.748 1.00 0.00 C ATOM 696 SG CYS A 44 -2.682 -1.561 -0.942 1.00 0.00 S ATOM 0 H CYS A 44 0.137 -3.446 -3.243 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.827 -3.370 -3.510 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.908 -3.814 -1.335 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.613 -2.651 -1.542 1.00 0.00 H new ATOM 701 N TYR A 45 -2.806 -1.246 -4.868 1.00 0.00 N ATOM 702 CA TYR A 45 -2.956 0.116 -5.453 1.00 0.00 C ATOM 703 C TYR A 45 -3.969 0.938 -4.655 1.00 0.00 C ATOM 704 O TYR A 45 -5.006 0.448 -4.253 1.00 0.00 O ATOM 705 CB TYR A 45 -3.459 -0.108 -6.879 1.00 0.00 C ATOM 706 CG TYR A 45 -3.385 1.194 -7.645 1.00 0.00 C ATOM 707 CD1 TYR A 45 -2.263 2.022 -7.514 1.00 0.00 C ATOM 708 CD2 TYR A 45 -4.439 1.574 -8.485 1.00 0.00 C ATOM 709 CE1 TYR A 45 -2.194 3.227 -8.222 1.00 0.00 C ATOM 710 CE2 TYR A 45 -4.369 2.781 -9.194 1.00 0.00 C ATOM 711 CZ TYR A 45 -3.247 3.607 -9.062 1.00 0.00 C ATOM 712 OH TYR A 45 -3.180 4.796 -9.761 1.00 0.00 O ATOM 0 H TYR A 45 -3.322 -1.986 -5.344 1.00 0.00 H new ATOM 0 HA TYR A 45 -2.016 0.668 -5.434 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.856 -0.869 -7.374 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -4.485 -0.475 -6.862 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -1.450 1.730 -6.866 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -5.305 0.937 -8.586 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -1.328 3.864 -8.120 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -5.181 3.074 -9.843 1.00 0.00 H new ATOM 0 HH TYR A 45 -3.993 4.906 -10.297 1.00 0.00 H new ATOM 722 N CYS A 46 -3.680 2.191 -4.434 1.00 0.00 N ATOM 723 CA CYS A 46 -4.627 3.051 -3.672 1.00 0.00 C ATOM 724 C CYS A 46 -4.527 4.500 -4.150 1.00 0.00 C ATOM 725 O CYS A 46 -3.463 4.979 -4.489 1.00 0.00 O ATOM 726 CB CYS A 46 -4.192 2.944 -2.212 1.00 0.00 C ATOM 727 SG CYS A 46 -4.332 1.229 -1.661 1.00 0.00 S ATOM 0 H CYS A 46 -2.828 2.656 -4.749 1.00 0.00 H new ATOM 0 HA CYS A 46 -5.661 2.736 -3.810 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -3.164 3.289 -2.102 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -4.812 3.588 -1.589 1.00 0.00 H new ATOM 732 N GLN A 47 -5.626 5.201 -4.175 1.00 0.00 N ATOM 733 CA GLN A 47 -5.593 6.620 -4.627 1.00 0.00 C ATOM 734 C GLN A 47 -6.235 7.524 -3.569 1.00 0.00 C ATOM 735 O GLN A 47 -7.128 7.117 -2.851 1.00 0.00 O ATOM 736 CB GLN A 47 -6.415 6.644 -5.917 1.00 0.00 C ATOM 737 CG GLN A 47 -5.575 6.102 -7.073 1.00 0.00 C ATOM 738 CD GLN A 47 -6.160 6.590 -8.398 1.00 0.00 C ATOM 739 OE1 GLN A 47 -6.416 7.766 -8.566 1.00 0.00 O ATOM 740 NE2 GLN A 47 -6.388 5.731 -9.352 1.00 0.00 N ATOM 0 H GLN A 47 -6.545 4.853 -3.902 1.00 0.00 H new ATOM 0 HA GLN A 47 -4.576 6.981 -4.783 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -7.316 6.043 -5.797 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -6.738 7.662 -6.135 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.542 6.436 -6.974 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -5.562 5.012 -7.048 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -6.173 4.744 -9.211 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -6.781 6.046 -10.239 1.00 0.00 H new ATOM 749 N GLY A 48 -5.789 8.745 -3.465 1.00 0.00 N ATOM 750 CA GLY A 48 -6.377 9.669 -2.453 1.00 0.00 C ATOM 751 C GLY A 48 -5.470 9.729 -1.224 1.00 0.00 C ATOM 752 O GLY A 48 -5.893 10.092 -0.145 1.00 0.00 O ATOM 0 H GLY A 48 -5.044 9.143 -4.036 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -6.494 10.665 -2.880 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -7.371 9.326 -2.167 1.00 0.00 H new ATOM 756 N LEU A 49 -4.222 9.389 -1.377 1.00 0.00 N ATOM 757 CA LEU A 49 -3.294 9.440 -0.204 1.00 0.00 C ATOM 758 C LEU A 49 -2.431 10.702 -0.277 1.00 0.00 C ATOM 759 O LEU A 49 -2.423 11.388 -1.276 1.00 0.00 O ATOM 760 CB LEU A 49 -2.421 8.171 -0.271 1.00 0.00 C ATOM 761 CG LEU A 49 -2.181 7.736 -1.720 1.00 0.00 C ATOM 762 CD1 LEU A 49 -0.874 6.945 -1.802 1.00 0.00 C ATOM 763 CD2 LEU A 49 -3.339 6.849 -2.184 1.00 0.00 C ATOM 0 H LEU A 49 -3.803 9.080 -2.254 1.00 0.00 H new ATOM 0 HA LEU A 49 -3.843 9.475 0.737 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -1.465 8.359 0.218 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -2.906 7.364 0.278 1.00 0.00 H new ATOM 0 HG LEU A 49 -2.117 8.617 -2.359 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -0.701 6.634 -2.832 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -0.047 7.572 -1.468 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -0.941 6.064 -1.164 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -3.169 6.539 -3.215 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.401 5.968 -1.545 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -4.273 7.408 -2.122 1.00 0.00 H new ATOM 775 N PRO A 50 -1.737 10.974 0.794 1.00 0.00 N ATOM 776 CA PRO A 50 -0.871 12.176 0.847 1.00 0.00 C ATOM 777 C PRO A 50 0.356 11.987 -0.046 1.00 0.00 C ATOM 778 O PRO A 50 0.733 10.880 -0.372 1.00 0.00 O ATOM 779 CB PRO A 50 -0.471 12.263 2.318 1.00 0.00 C ATOM 780 CG PRO A 50 -0.596 10.867 2.836 1.00 0.00 C ATOM 781 CD PRO A 50 -1.690 10.202 2.041 1.00 0.00 C ATOM 0 HA PRO A 50 -1.366 13.080 0.493 1.00 0.00 H new ATOM 0 HB2 PRO A 50 0.547 12.635 2.429 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -1.121 12.946 2.864 1.00 0.00 H new ATOM 0 HG2 PRO A 50 0.345 10.328 2.724 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -0.838 10.870 3.899 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -1.466 9.152 1.853 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -2.644 10.235 2.568 1.00 0.00 H new ATOM 789 N ASP A 51 0.985 13.058 -0.443 1.00 0.00 N ATOM 790 CA ASP A 51 2.188 12.931 -1.312 1.00 0.00 C ATOM 791 C ASP A 51 3.267 12.130 -0.585 1.00 0.00 C ATOM 792 O ASP A 51 4.132 11.533 -1.195 1.00 0.00 O ATOM 793 CB ASP A 51 2.656 14.366 -1.560 1.00 0.00 C ATOM 794 CG ASP A 51 3.893 14.353 -2.458 1.00 0.00 C ATOM 795 OD1 ASP A 51 3.724 14.364 -3.666 1.00 0.00 O ATOM 796 OD2 ASP A 51 4.989 14.332 -1.923 1.00 0.00 O ATOM 0 H ASP A 51 0.719 14.013 -0.204 1.00 0.00 H new ATOM 0 HA ASP A 51 1.975 12.411 -2.246 1.00 0.00 H new ATOM 0 HB2 ASP A 51 1.859 14.943 -2.029 1.00 0.00 H new ATOM 0 HB3 ASP A 51 2.887 14.853 -0.613 1.00 0.00 H new ATOM 801 N ASN A 52 3.215 12.109 0.717 1.00 0.00 N ATOM 802 CA ASN A 52 4.229 11.344 1.493 1.00 0.00 C ATOM 803 C ASN A 52 3.706 9.932 1.770 1.00 0.00 C ATOM 804 O ASN A 52 4.198 9.233 2.634 1.00 0.00 O ATOM 805 CB ASN A 52 4.394 12.123 2.795 1.00 0.00 C ATOM 806 CG ASN A 52 5.873 12.442 3.023 1.00 0.00 C ATOM 807 OD1 ASN A 52 6.521 11.822 3.843 1.00 0.00 O ATOM 808 ND2 ASN A 52 6.438 13.393 2.329 1.00 0.00 N ATOM 0 H ASN A 52 2.512 12.590 1.278 1.00 0.00 H new ATOM 0 HA ASN A 52 5.175 11.238 0.963 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.816 13.046 2.753 1.00 0.00 H new ATOM 0 HB3 ASN A 52 4.005 11.540 3.630 1.00 0.00 H new ATOM 0 HD21 ASN A 52 7.423 13.615 2.475 1.00 0.00 H new ATOM 0 HD22 ASN A 52 5.895 13.914 1.641 1.00 0.00 H new ATOM 815 N ALA A 53 2.706 9.511 1.042 1.00 0.00 N ATOM 816 CA ALA A 53 2.144 8.147 1.262 1.00 0.00 C ATOM 817 C ALA A 53 3.275 7.117 1.334 1.00 0.00 C ATOM 818 O ALA A 53 4.268 7.222 0.642 1.00 0.00 O ATOM 819 CB ALA A 53 1.247 7.882 0.050 1.00 0.00 C ATOM 0 H ALA A 53 2.254 10.053 0.305 1.00 0.00 H new ATOM 0 HA ALA A 53 1.589 8.075 2.197 1.00 0.00 H new ATOM 0 HB1 ALA A 53 0.796 6.894 0.140 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.462 8.636 0.007 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.844 7.927 -0.861 1.00 0.00 H new ATOM 825 N ARG A 54 3.133 6.127 2.171 1.00 0.00 N ATOM 826 CA ARG A 54 4.201 5.093 2.295 1.00 0.00 C ATOM 827 C ARG A 54 4.015 4.006 1.233 1.00 0.00 C ATOM 828 O ARG A 54 3.322 3.031 1.445 1.00 0.00 O ATOM 829 CB ARG A 54 4.022 4.514 3.699 1.00 0.00 C ATOM 830 CG ARG A 54 4.893 3.267 3.854 1.00 0.00 C ATOM 831 CD ARG A 54 4.888 2.820 5.317 1.00 0.00 C ATOM 832 NE ARG A 54 3.457 2.871 5.729 1.00 0.00 N ATOM 833 CZ ARG A 54 2.701 1.816 5.591 1.00 0.00 C ATOM 834 NH1 ARG A 54 3.162 0.637 5.911 1.00 0.00 N ATOM 835 NH2 ARG A 54 1.486 1.940 5.129 1.00 0.00 N ATOM 0 H ARG A 54 2.323 5.988 2.775 1.00 0.00 H new ATOM 0 HA ARG A 54 5.199 5.506 2.147 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.297 5.257 4.448 1.00 0.00 H new ATOM 0 HB3 ARG A 54 2.975 4.262 3.869 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.517 2.466 3.217 1.00 0.00 H new ATOM 0 HG3 ARG A 54 5.912 3.480 3.531 1.00 0.00 H new ATOM 0 HD2 ARG A 54 5.294 1.814 5.424 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.500 3.478 5.933 1.00 0.00 H new ATOM 0 HE ARG A 54 3.068 3.730 6.119 1.00 0.00 H new ATOM 0 HH11 ARG A 54 4.112 0.541 6.269 1.00 0.00 H new ATOM 0 HH12 ARG A 54 2.572 -0.188 5.803 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.128 2.861 4.876 1.00 0.00 H new ATOM 0 HH22 ARG A 54 0.895 1.116 5.021 1.00 0.00 H new ATOM 849 N ILE A 55 4.637 4.163 0.094 1.00 0.00 N ATOM 850 CA ILE A 55 4.506 3.137 -0.986 1.00 0.00 C ATOM 851 C ILE A 55 5.855 2.930 -1.676 1.00 0.00 C ATOM 852 O ILE A 55 6.776 3.703 -1.503 1.00 0.00 O ATOM 853 CB ILE A 55 3.481 3.698 -1.979 1.00 0.00 C ATOM 854 CG1 ILE A 55 4.055 4.946 -2.661 1.00 0.00 C ATOM 855 CG2 ILE A 55 2.180 4.052 -1.251 1.00 0.00 C ATOM 856 CD1 ILE A 55 4.076 6.122 -1.683 1.00 0.00 C ATOM 0 H ILE A 55 5.232 4.959 -0.137 1.00 0.00 H new ATOM 0 HA ILE A 55 4.189 2.172 -0.590 1.00 0.00 H new ATOM 0 HB ILE A 55 3.265 2.942 -2.734 1.00 0.00 H new ATOM 0 HG12 ILE A 55 5.065 4.742 -3.017 1.00 0.00 H new ATOM 0 HG13 ILE A 55 3.454 5.201 -3.534 1.00 0.00 H new ATOM 0 HG21 ILE A 55 1.460 4.449 -1.966 1.00 0.00 H new ATOM 0 HG22 ILE A 55 1.770 3.157 -0.782 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.383 4.802 -0.486 1.00 0.00 H new ATOM 0 HD11 ILE A 55 4.486 7.001 -2.180 1.00 0.00 H new ATOM 0 HD12 ILE A 55 3.061 6.335 -1.348 1.00 0.00 H new ATOM 0 HD13 ILE A 55 4.696 5.869 -0.823 1.00 0.00 H new ATOM 868 N LYS A 56 5.983 1.891 -2.457 1.00 0.00 N ATOM 869 CA LYS A 56 7.280 1.640 -3.151 1.00 0.00 C ATOM 870 C LYS A 56 8.438 1.826 -2.167 1.00 0.00 C ATOM 871 O LYS A 56 9.227 2.743 -2.286 1.00 0.00 O ATOM 872 CB LYS A 56 7.348 2.688 -4.263 1.00 0.00 C ATOM 873 CG LYS A 56 6.099 2.588 -5.142 1.00 0.00 C ATOM 874 CD LYS A 56 5.736 3.977 -5.670 1.00 0.00 C ATOM 875 CE LYS A 56 5.397 3.886 -7.161 1.00 0.00 C ATOM 876 NZ LYS A 56 4.247 4.813 -7.351 1.00 0.00 N ATOM 0 H LYS A 56 5.249 1.208 -2.644 1.00 0.00 H new ATOM 0 HA LYS A 56 7.351 0.627 -3.547 1.00 0.00 H new ATOM 0 HB2 LYS A 56 7.422 3.686 -3.831 1.00 0.00 H new ATOM 0 HB3 LYS A 56 8.243 2.535 -4.867 1.00 0.00 H new ATOM 0 HG2 LYS A 56 6.280 1.907 -5.973 1.00 0.00 H new ATOM 0 HG3 LYS A 56 5.269 2.177 -4.568 1.00 0.00 H new ATOM 0 HD2 LYS A 56 4.886 4.377 -5.117 1.00 0.00 H new ATOM 0 HD3 LYS A 56 6.568 4.664 -5.517 1.00 0.00 H new ATOM 0 HE2 LYS A 56 6.247 4.179 -7.778 1.00 0.00 H new ATOM 0 HE3 LYS A 56 5.134 2.867 -7.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 3.957 4.806 -8.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 3.451 4.505 -6.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 4.529 5.776 -7.080 1.00 0.00 H new ATOM 890 N ARG A 57 8.541 0.966 -1.189 1.00 0.00 N ATOM 891 CA ARG A 57 9.642 1.098 -0.192 1.00 0.00 C ATOM 892 C ARG A 57 10.441 -0.204 -0.102 1.00 0.00 C ATOM 893 O ARG A 57 11.170 -0.429 0.843 1.00 0.00 O ATOM 894 CB ARG A 57 8.941 1.385 1.135 1.00 0.00 C ATOM 895 CG ARG A 57 8.260 2.751 1.064 1.00 0.00 C ATOM 896 CD ARG A 57 9.232 3.832 1.538 1.00 0.00 C ATOM 897 NE ARG A 57 9.550 3.470 2.947 1.00 0.00 N ATOM 898 CZ ARG A 57 8.668 3.669 3.887 1.00 0.00 C ATOM 899 NH1 ARG A 57 8.173 4.861 4.078 1.00 0.00 N ATOM 900 NH2 ARG A 57 8.280 2.674 4.639 1.00 0.00 N ATOM 0 H ARG A 57 7.911 0.178 -1.038 1.00 0.00 H new ATOM 0 HA ARG A 57 10.348 1.884 -0.462 1.00 0.00 H new ATOM 0 HB2 ARG A 57 8.204 0.610 1.345 1.00 0.00 H new ATOM 0 HB3 ARG A 57 9.663 1.368 1.951 1.00 0.00 H new ATOM 0 HG2 ARG A 57 7.941 2.957 0.042 1.00 0.00 H new ATOM 0 HG3 ARG A 57 7.364 2.755 1.685 1.00 0.00 H new ATOM 0 HD2 ARG A 57 10.131 3.852 0.923 1.00 0.00 H new ATOM 0 HD3 ARG A 57 8.782 4.823 1.477 1.00 0.00 H new ATOM 0 HE ARG A 57 10.458 3.066 3.177 1.00 0.00 H new ATOM 0 HH11 ARG A 57 8.476 5.639 3.492 1.00 0.00 H new ATOM 0 HH12 ARG A 57 7.483 5.015 4.814 1.00 0.00 H new ATOM 0 HH21 ARG A 57 8.667 1.742 4.491 1.00 0.00 H new ATOM 0 HH22 ARG A 57 7.590 2.829 5.374 1.00 0.00 H new ATOM 914 N SER A 58 10.311 -1.060 -1.077 1.00 0.00 N ATOM 915 CA SER A 58 11.067 -2.345 -1.045 1.00 0.00 C ATOM 916 C SER A 58 12.499 -2.096 -0.569 1.00 0.00 C ATOM 917 O SER A 58 13.128 -1.125 -0.943 1.00 0.00 O ATOM 918 CB SER A 58 11.059 -2.844 -2.488 1.00 0.00 C ATOM 919 OG SER A 58 9.883 -2.380 -3.139 1.00 0.00 O ATOM 0 H SER A 58 9.715 -0.926 -1.894 1.00 0.00 H new ATOM 0 HA SER A 58 10.625 -3.071 -0.363 1.00 0.00 H new ATOM 0 HB2 SER A 58 11.945 -2.487 -3.013 1.00 0.00 H new ATOM 0 HB3 SER A 58 11.094 -3.933 -2.508 1.00 0.00 H new ATOM 0 HG SER A 58 9.876 -2.697 -4.066 1.00 0.00 H new ATOM 925 N GLY A 59 13.021 -2.959 0.258 1.00 0.00 N ATOM 926 CA GLY A 59 14.410 -2.759 0.758 1.00 0.00 C ATOM 927 C GLY A 59 14.927 -4.060 1.375 1.00 0.00 C ATOM 928 O GLY A 59 14.874 -5.110 0.766 1.00 0.00 O ATOM 0 H GLY A 59 12.547 -3.792 0.608 1.00 0.00 H new ATOM 0 HA2 GLY A 59 15.060 -2.449 -0.060 1.00 0.00 H new ATOM 0 HA3 GLY A 59 14.429 -1.961 1.500 1.00 0.00 H new ATOM 932 N ARG A 60 15.426 -3.997 2.579 1.00 0.00 N ATOM 933 CA ARG A 60 15.948 -5.233 3.236 1.00 0.00 C ATOM 934 C ARG A 60 15.136 -5.547 4.494 1.00 0.00 C ATOM 935 O ARG A 60 15.681 -5.837 5.540 1.00 0.00 O ATOM 936 CB ARG A 60 17.413 -4.939 3.598 1.00 0.00 C ATOM 937 CG ARG A 60 17.628 -3.438 3.842 1.00 0.00 C ATOM 938 CD ARG A 60 16.797 -2.982 5.045 1.00 0.00 C ATOM 939 NE ARG A 60 17.496 -3.548 6.232 1.00 0.00 N ATOM 940 CZ ARG A 60 18.343 -2.817 6.902 1.00 0.00 C ATOM 941 NH1 ARG A 60 17.912 -1.831 7.641 1.00 0.00 N ATOM 942 NH2 ARG A 60 19.622 -3.068 6.830 1.00 0.00 N ATOM 0 H ARG A 60 15.496 -3.146 3.137 1.00 0.00 H new ATOM 0 HA ARG A 60 15.871 -6.099 2.578 1.00 0.00 H new ATOM 0 HB2 ARG A 60 17.691 -5.500 4.491 1.00 0.00 H new ATOM 0 HB3 ARG A 60 18.065 -5.278 2.793 1.00 0.00 H new ATOM 0 HG2 ARG A 60 18.684 -3.237 4.021 1.00 0.00 H new ATOM 0 HG3 ARG A 60 17.342 -2.872 2.956 1.00 0.00 H new ATOM 0 HD2 ARG A 60 16.744 -1.895 5.099 1.00 0.00 H new ATOM 0 HD3 ARG A 60 15.772 -3.348 4.979 1.00 0.00 H new ATOM 0 HE ARG A 60 17.312 -4.509 6.521 1.00 0.00 H new ATOM 0 HH11 ARG A 60 16.913 -1.632 7.694 1.00 0.00 H new ATOM 0 HH12 ARG A 60 18.574 -1.259 8.165 1.00 0.00 H new ATOM 0 HH21 ARG A 60 19.959 -3.836 6.250 1.00 0.00 H new ATOM 0 HH22 ARG A 60 20.284 -2.496 7.354 1.00 0.00 H new ATOM 956 N CYS A 61 13.839 -5.495 4.389 1.00 0.00 N ATOM 957 CA CYS A 61 12.968 -5.790 5.566 1.00 0.00 C ATOM 958 C CYS A 61 13.325 -4.877 6.745 1.00 0.00 C ATOM 959 O CYS A 61 14.441 -4.866 7.223 1.00 0.00 O ATOM 960 CB CYS A 61 13.249 -7.253 5.917 1.00 0.00 C ATOM 961 SG CYS A 61 12.412 -8.331 4.728 1.00 0.00 S ATOM 0 H CYS A 61 13.338 -5.259 3.532 1.00 0.00 H new ATOM 0 HA CYS A 61 11.915 -5.618 5.344 1.00 0.00 H new ATOM 0 HB2 CYS A 61 14.322 -7.442 5.902 1.00 0.00 H new ATOM 0 HB3 CYS A 61 12.901 -7.469 6.927 1.00 0.00 H new ATOM 966 N ARG A 62 12.381 -4.115 7.224 1.00 0.00 N ATOM 967 CA ARG A 62 12.667 -3.210 8.374 1.00 0.00 C ATOM 968 C ARG A 62 12.447 -3.949 9.697 1.00 0.00 C ATOM 969 O ARG A 62 11.938 -3.396 10.650 1.00 0.00 O ATOM 970 CB ARG A 62 11.671 -2.060 8.230 1.00 0.00 C ATOM 971 CG ARG A 62 12.425 -0.728 8.228 1.00 0.00 C ATOM 972 CD ARG A 62 12.067 0.060 6.966 1.00 0.00 C ATOM 973 NE ARG A 62 11.152 1.138 7.434 1.00 0.00 N ATOM 974 CZ ARG A 62 9.941 0.843 7.821 1.00 0.00 C ATOM 975 NH1 ARG A 62 9.166 0.129 7.052 1.00 0.00 N ATOM 976 NH2 ARG A 62 9.505 1.263 8.977 1.00 0.00 N ATOM 0 H ARG A 62 11.425 -4.079 6.870 1.00 0.00 H new ATOM 0 HA ARG A 62 13.699 -2.858 8.376 1.00 0.00 H new ATOM 0 HB2 ARG A 62 11.104 -2.170 7.306 1.00 0.00 H new ATOM 0 HB3 ARG A 62 10.953 -2.082 9.050 1.00 0.00 H new ATOM 0 HG2 ARG A 62 12.167 -0.150 9.116 1.00 0.00 H new ATOM 0 HG3 ARG A 62 13.500 -0.906 8.265 1.00 0.00 H new ATOM 0 HD2 ARG A 62 12.957 0.475 6.494 1.00 0.00 H new ATOM 0 HD3 ARG A 62 11.581 -0.577 6.227 1.00 0.00 H new ATOM 0 HE ARG A 62 11.472 2.106 7.452 1.00 0.00 H new ATOM 0 HH11 ARG A 62 9.506 -0.199 6.148 1.00 0.00 H new ATOM 0 HH12 ARG A 62 8.220 -0.101 7.355 1.00 0.00 H new ATOM 0 HH21 ARG A 62 10.111 1.822 9.578 1.00 0.00 H new ATOM 0 HH22 ARG A 62 8.559 1.032 9.279 1.00 0.00 H new ATOM 990 N ALA A 63 12.828 -5.195 9.762 1.00 0.00 N ATOM 991 CA ALA A 63 12.639 -5.968 11.023 1.00 0.00 C ATOM 992 C ALA A 63 13.694 -7.073 11.131 1.00 0.00 C ATOM 993 CB ALA A 63 11.240 -6.571 10.912 1.00 0.00 C ATOM 0 H ALA A 63 13.262 -5.712 8.997 1.00 0.00 H new ATOM 0 HA ALA A 63 12.744 -5.343 11.910 1.00 0.00 H new ATOM 0 HB1 ALA A 63 11.025 -7.157 11.805 1.00 0.00 H new ATOM 0 HB2 ALA A 63 10.506 -5.771 10.817 1.00 0.00 H new ATOM 0 HB3 ALA A 63 11.190 -7.215 10.034 1.00 0.00 H new TER 999 ALA A 63