USER MOD reduce.3.24.130724 H: found=0, std=0, add=484, rem=0, adj=13 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+ 169:sc= 0.00595 (180deg=0.00166) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -2.59! C(o=-2.6!,f=-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 : amide:sc= -0.111 K(o=-0.11,f=-2.3!) USER MOD Single : A 20 ASN :FLIP amide:sc= -0.332 F(o=-1.1!,f=-0.33) USER MOD Single : A 21 LYS NZ :NH3+ -129:sc= -0.0799 (180deg=-0.636) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.0129 X(o=-0.013,f=-0.31) 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 -83:sc= 0.79 USER MOD Single : A 41 THR OG1 : rot -56:sc= 0.00356 USER MOD Single : A 43 SER OG : rot 160:sc= -3.29! USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.655 K(o=-0.65,f=-6.8!) USER MOD Single : A 52 ASN : amide:sc= -0.398 K(o=-0.4,f=-2.1!) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot -65:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.674 14.119 -2.885 1.00 0.00 N ATOM 2 CA LYS A 1 -3.409 13.286 -3.881 1.00 0.00 C ATOM 3 C LYS A 1 -2.427 12.413 -4.666 1.00 0.00 C ATOM 4 O LYS A 1 -2.190 12.630 -5.838 1.00 0.00 O ATOM 5 CB LYS A 1 -4.095 14.291 -4.808 1.00 0.00 C ATOM 6 CG LYS A 1 -4.607 13.570 -6.058 1.00 0.00 C ATOM 7 CD LYS A 1 -5.831 14.306 -6.609 1.00 0.00 C ATOM 8 CE LYS A 1 -6.884 13.288 -7.055 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.072 13.541 -8.512 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.316 14.836 -2.491 1.00 0.00 H new ATOM 0 H2 LYS A 1 -2.320 13.512 -2.118 1.00 0.00 H new ATOM 0 H3 LYS A 1 -1.873 14.591 -3.351 1.00 0.00 H new ATOM 0 HA LYS A 1 -4.125 12.613 -3.410 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -4.923 14.773 -4.289 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -3.395 15.077 -5.090 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -3.823 13.530 -6.814 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -4.868 12.540 -5.815 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.247 14.964 -5.846 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.541 14.937 -7.450 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.549 12.267 -6.872 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.817 13.420 -6.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.781 12.881 -8.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.398 14.518 -8.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.169 13.401 -9.008 1.00 0.00 H new ATOM 25 N ILE A 2 -1.854 11.428 -4.031 1.00 0.00 N ATOM 26 CA ILE A 2 -0.890 10.544 -4.746 1.00 0.00 C ATOM 27 C ILE A 2 -1.476 9.145 -4.921 1.00 0.00 C ATOM 28 O ILE A 2 -2.359 8.727 -4.195 1.00 0.00 O ATOM 29 CB ILE A 2 0.359 10.493 -3.862 1.00 0.00 C ATOM 30 CG1 ILE A 2 1.529 9.925 -4.671 1.00 0.00 C ATOM 31 CG2 ILE A 2 0.105 9.597 -2.647 1.00 0.00 C ATOM 32 CD1 ILE A 2 2.777 9.862 -3.790 1.00 0.00 C ATOM 0 H ILE A 2 -2.011 11.197 -3.050 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.663 10.921 -5.743 1.00 0.00 H new ATOM 0 HB ILE A 2 0.597 11.501 -3.521 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.281 8.930 -5.039 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.718 10.550 -5.544 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.999 9.567 -2.024 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.728 9.997 -2.068 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.137 8.589 -2.983 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.609 9.458 -4.366 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.029 10.864 -3.443 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.584 9.219 -2.931 1.00 0.00 H new ATOM 44 N ASP A 3 -0.981 8.422 -5.882 1.00 0.00 N ATOM 45 CA ASP A 3 -1.484 7.042 -6.128 1.00 0.00 C ATOM 46 C ASP A 3 -0.303 6.088 -6.304 1.00 0.00 C ATOM 47 O ASP A 3 0.485 6.226 -7.218 1.00 0.00 O ATOM 48 CB ASP A 3 -2.296 7.139 -7.421 1.00 0.00 C ATOM 49 CG ASP A 3 -1.530 7.975 -8.450 1.00 0.00 C ATOM 50 OD1 ASP A 3 -0.332 8.132 -8.282 1.00 0.00 O ATOM 51 OD2 ASP A 3 -2.155 8.444 -9.387 1.00 0.00 O ATOM 0 H ASP A 3 -0.242 8.729 -6.515 1.00 0.00 H new ATOM 0 HA ASP A 3 -2.086 6.662 -5.302 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -2.487 6.142 -7.818 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -3.266 7.593 -7.219 1.00 0.00 H new ATOM 56 N GLY A 4 -0.166 5.126 -5.436 1.00 0.00 N ATOM 57 CA GLY A 4 0.977 4.177 -5.566 1.00 0.00 C ATOM 58 C GLY A 4 0.631 2.853 -4.889 1.00 0.00 C ATOM 59 O GLY A 4 -0.517 2.459 -4.822 1.00 0.00 O ATOM 0 H GLY A 4 -0.790 4.955 -4.647 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.204 4.009 -6.619 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.870 4.605 -5.112 1.00 0.00 H new ATOM 63 N TYR A 5 1.617 2.161 -4.390 1.00 0.00 N ATOM 64 CA TYR A 5 1.345 0.858 -3.721 1.00 0.00 C ATOM 65 C TYR A 5 1.875 0.878 -2.283 1.00 0.00 C ATOM 66 O TYR A 5 3.068 0.962 -2.063 1.00 0.00 O ATOM 67 CB TYR A 5 2.092 -0.184 -4.556 1.00 0.00 C ATOM 68 CG TYR A 5 1.855 0.078 -6.025 1.00 0.00 C ATOM 69 CD1 TYR A 5 0.758 -0.504 -6.673 1.00 0.00 C ATOM 70 CD2 TYR A 5 2.731 0.904 -6.738 1.00 0.00 C ATOM 71 CE1 TYR A 5 0.537 -0.260 -8.033 1.00 0.00 C ATOM 72 CE2 TYR A 5 2.510 1.150 -8.099 1.00 0.00 C ATOM 73 CZ TYR A 5 1.413 0.568 -8.746 1.00 0.00 C ATOM 74 OH TYR A 5 1.195 0.809 -10.088 1.00 0.00 O ATOM 0 H TYR A 5 2.598 2.440 -4.416 1.00 0.00 H new ATOM 0 HA TYR A 5 0.278 0.641 -3.662 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.159 -0.143 -4.337 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.751 -1.186 -4.295 1.00 0.00 H new ATOM 0 HD1 TYR A 5 0.082 -1.142 -6.122 1.00 0.00 H new ATOM 0 HD2 TYR A 5 3.578 1.352 -6.239 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.308 -0.710 -8.532 1.00 0.00 H new ATOM 0 HE2 TYR A 5 3.185 1.788 -8.649 1.00 0.00 H new ATOM 0 HH TYR A 5 1.894 1.404 -10.431 1.00 0.00 H new ATOM 84 N PRO A 6 0.963 0.804 -1.351 1.00 0.00 N ATOM 85 CA PRO A 6 1.336 0.816 0.082 1.00 0.00 C ATOM 86 C PRO A 6 1.904 -0.543 0.503 1.00 0.00 C ATOM 87 O PRO A 6 1.475 -1.579 0.038 1.00 0.00 O ATOM 88 CB PRO A 6 0.016 1.094 0.792 1.00 0.00 C ATOM 89 CG PRO A 6 -1.045 0.616 -0.149 1.00 0.00 C ATOM 90 CD PRO A 6 -0.485 0.704 -1.546 1.00 0.00 C ATOM 0 HA PRO A 6 2.106 1.551 0.316 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -0.037 0.568 1.745 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -0.099 2.156 1.008 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.332 -0.409 0.085 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.943 1.227 -0.057 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.747 -0.175 -2.135 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.876 1.572 -2.077 1.00 0.00 H new ATOM 98 N VAL A 7 2.864 -0.543 1.388 1.00 0.00 N ATOM 99 CA VAL A 7 3.459 -1.832 1.846 1.00 0.00 C ATOM 100 C VAL A 7 3.763 -1.762 3.344 1.00 0.00 C ATOM 101 O VAL A 7 3.385 -0.826 4.021 1.00 0.00 O ATOM 102 CB VAL A 7 4.749 -1.981 1.043 1.00 0.00 C ATOM 103 CG1 VAL A 7 4.420 -2.004 -0.451 1.00 0.00 C ATOM 104 CG2 VAL A 7 5.673 -0.800 1.342 1.00 0.00 C ATOM 0 H VAL A 7 3.262 0.294 1.814 1.00 0.00 H new ATOM 0 HA VAL A 7 2.788 -2.677 1.694 1.00 0.00 H new ATOM 0 HB VAL A 7 5.245 -2.911 1.320 1.00 0.00 H new ATOM 0 HG11 VAL A 7 5.341 -2.110 -1.025 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.760 -2.844 -0.665 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.925 -1.074 -0.729 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.595 -0.905 0.769 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.177 0.130 1.064 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.907 -0.782 2.406 1.00 0.00 H new ATOM 114 N ASP A 8 4.443 -2.745 3.868 1.00 0.00 N ATOM 115 CA ASP A 8 4.768 -2.730 5.323 1.00 0.00 C ATOM 116 C ASP A 8 5.753 -1.601 5.632 1.00 0.00 C ATOM 117 O ASP A 8 6.110 -0.824 4.769 1.00 0.00 O ATOM 118 CB ASP A 8 5.413 -4.089 5.599 1.00 0.00 C ATOM 119 CG ASP A 8 4.928 -4.618 6.950 1.00 0.00 C ATOM 120 OD1 ASP A 8 4.080 -3.976 7.546 1.00 0.00 O ATOM 121 OD2 ASP A 8 5.414 -5.657 7.365 1.00 0.00 O ATOM 0 H ASP A 8 4.787 -3.556 3.353 1.00 0.00 H new ATOM 0 HA ASP A 8 3.886 -2.563 5.941 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.156 -4.793 4.807 1.00 0.00 H new ATOM 0 HB3 ASP A 8 6.499 -3.994 5.602 1.00 0.00 H new ATOM 126 N TYR A 9 6.197 -1.508 6.855 1.00 0.00 N ATOM 127 CA TYR A 9 7.163 -0.432 7.214 1.00 0.00 C ATOM 128 C TYR A 9 8.556 -0.798 6.700 1.00 0.00 C ATOM 129 O TYR A 9 9.462 0.013 6.695 1.00 0.00 O ATOM 130 CB TYR A 9 7.148 -0.375 8.741 1.00 0.00 C ATOM 131 CG TYR A 9 6.793 1.023 9.187 1.00 0.00 C ATOM 132 CD1 TYR A 9 5.606 1.618 8.743 1.00 0.00 C ATOM 133 CD2 TYR A 9 7.650 1.725 10.043 1.00 0.00 C ATOM 134 CE1 TYR A 9 5.277 2.914 9.155 1.00 0.00 C ATOM 135 CE2 TYR A 9 7.320 3.021 10.455 1.00 0.00 C ATOM 136 CZ TYR A 9 6.133 3.616 10.011 1.00 0.00 C ATOM 137 OH TYR A 9 5.809 4.895 10.417 1.00 0.00 O ATOM 0 H TYR A 9 5.933 -2.129 7.620 1.00 0.00 H new ATOM 0 HA TYR A 9 6.900 0.530 6.774 1.00 0.00 H new ATOM 0 HB2 TYR A 9 6.425 -1.089 9.135 1.00 0.00 H new ATOM 0 HB3 TYR A 9 8.124 -0.658 9.136 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.945 1.077 8.083 1.00 0.00 H new ATOM 0 HD2 TYR A 9 8.566 1.266 10.385 1.00 0.00 H new ATOM 0 HE1 TYR A 9 4.362 3.373 8.812 1.00 0.00 H new ATOM 0 HE2 TYR A 9 7.981 3.562 11.116 1.00 0.00 H new ATOM 0 HH TYR A 9 6.510 5.238 11.010 1.00 0.00 H new ATOM 147 N TRP A 10 8.731 -2.016 6.262 1.00 0.00 N ATOM 148 CA TRP A 10 10.063 -2.436 5.742 1.00 0.00 C ATOM 149 C TRP A 10 9.901 -3.158 4.398 1.00 0.00 C ATOM 150 O TRP A 10 10.840 -3.715 3.869 1.00 0.00 O ATOM 151 CB TRP A 10 10.624 -3.397 6.791 1.00 0.00 C ATOM 152 CG TRP A 10 10.426 -2.834 8.163 1.00 0.00 C ATOM 153 CD1 TRP A 10 11.328 -2.088 8.842 1.00 0.00 C ATOM 154 CD2 TRP A 10 9.273 -2.971 9.037 1.00 0.00 C ATOM 155 NE1 TRP A 10 10.795 -1.753 10.073 1.00 0.00 N ATOM 156 CE2 TRP A 10 9.529 -2.275 10.240 1.00 0.00 C ATOM 157 CE3 TRP A 10 8.043 -3.625 8.896 1.00 0.00 C ATOM 158 CZ2 TRP A 10 8.591 -2.231 11.271 1.00 0.00 C ATOM 159 CZ3 TRP A 10 7.093 -3.586 9.931 1.00 0.00 C ATOM 160 CH2 TRP A 10 7.367 -2.889 11.117 1.00 0.00 C ATOM 0 H TRP A 10 8.010 -2.737 6.242 1.00 0.00 H new ATOM 0 HA TRP A 10 10.722 -1.584 5.576 1.00 0.00 H new ATOM 0 HB2 TRP A 10 10.128 -4.364 6.711 1.00 0.00 H new ATOM 0 HB3 TRP A 10 11.685 -3.567 6.609 1.00 0.00 H new ATOM 0 HD1 TRP A 10 12.305 -1.801 8.481 1.00 0.00 H new ATOM 0 HE1 TRP A 10 11.279 -1.189 10.772 1.00 0.00 H new ATOM 0 HE3 TRP A 10 7.823 -4.163 7.986 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 8.808 -1.693 12.182 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.148 -4.095 9.813 1.00 0.00 H new ATOM 0 HH2 TRP A 10 6.634 -2.861 11.910 1.00 0.00 H new ATOM 171 N ASN A 11 8.718 -3.151 3.842 1.00 0.00 N ATOM 172 CA ASN A 11 8.507 -3.837 2.537 1.00 0.00 C ATOM 173 C ASN A 11 8.833 -5.327 2.663 1.00 0.00 C ATOM 174 O ASN A 11 9.312 -5.946 1.735 1.00 0.00 O ATOM 175 CB ASN A 11 9.484 -3.160 1.584 1.00 0.00 C ATOM 176 CG ASN A 11 9.374 -1.642 1.730 1.00 0.00 C ATOM 177 OD1 ASN A 11 8.316 -1.125 2.031 1.00 0.00 O ATOM 178 ND2 ASN A 11 10.429 -0.901 1.530 1.00 0.00 N ATOM 0 H ASN A 11 7.892 -2.701 4.235 1.00 0.00 H new ATOM 0 HA ASN A 11 7.475 -3.766 2.192 1.00 0.00 H new ATOM 0 HB2 ASN A 11 10.502 -3.483 1.800 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.268 -3.453 0.557 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.366 0.112 1.626 1.00 0.00 H new ATOM 0 HD22 ASN A 11 11.317 -1.335 1.277 1.00 0.00 H new ATOM 185 N CYS A 12 8.585 -5.905 3.805 1.00 0.00 N ATOM 186 CA CYS A 12 8.893 -7.354 3.984 1.00 0.00 C ATOM 187 C CYS A 12 7.635 -8.202 3.788 1.00 0.00 C ATOM 188 O CYS A 12 7.529 -8.961 2.845 1.00 0.00 O ATOM 189 CB CYS A 12 9.406 -7.478 5.418 1.00 0.00 C ATOM 190 SG CYS A 12 10.383 -8.994 5.577 1.00 0.00 S ATOM 0 H CYS A 12 8.184 -5.440 4.620 1.00 0.00 H new ATOM 0 HA CYS A 12 9.623 -7.708 3.256 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.015 -6.611 5.675 1.00 0.00 H new ATOM 0 HB3 CYS A 12 8.569 -7.497 6.115 1.00 0.00 H new ATOM 195 N LYS A 13 6.686 -8.084 4.671 1.00 0.00 N ATOM 196 CA LYS A 13 5.439 -8.894 4.535 1.00 0.00 C ATOM 197 C LYS A 13 4.200 -8.006 4.691 1.00 0.00 C ATOM 198 O LYS A 13 3.646 -7.883 5.766 1.00 0.00 O ATOM 199 CB LYS A 13 5.508 -9.918 5.669 1.00 0.00 C ATOM 200 CG LYS A 13 6.594 -10.951 5.361 1.00 0.00 C ATOM 201 CD LYS A 13 6.357 -11.544 3.971 1.00 0.00 C ATOM 202 CE LYS A 13 7.247 -12.775 3.782 1.00 0.00 C ATOM 203 NZ LYS A 13 7.407 -12.911 2.308 1.00 0.00 N ATOM 0 H LYS A 13 6.716 -7.464 5.480 1.00 0.00 H new ATOM 0 HA LYS A 13 5.364 -9.368 3.556 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.725 -9.417 6.612 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.544 -10.413 5.785 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.578 -10.484 5.405 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.582 -11.741 6.112 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.309 -11.819 3.855 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.578 -10.801 3.205 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.211 -12.644 4.273 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.787 -13.664 4.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 8.006 -13.735 2.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.474 -13.041 1.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.853 -12.052 1.927 1.00 0.00 H new ATOM 217 N ARG A 14 3.759 -7.398 3.623 1.00 0.00 N ATOM 218 CA ARG A 14 2.551 -6.521 3.703 1.00 0.00 C ATOM 219 C ARG A 14 2.252 -5.871 2.345 1.00 0.00 C ATOM 220 O ARG A 14 1.136 -5.466 2.087 1.00 0.00 O ATOM 221 CB ARG A 14 2.898 -5.446 4.734 1.00 0.00 C ATOM 222 CG ARG A 14 1.625 -5.010 5.462 1.00 0.00 C ATOM 223 CD ARG A 14 1.554 -5.695 6.829 1.00 0.00 C ATOM 224 NE ARG A 14 1.006 -7.052 6.553 1.00 0.00 N ATOM 225 CZ ARG A 14 1.059 -7.975 7.473 1.00 0.00 C ATOM 226 NH1 ARG A 14 0.468 -7.786 8.622 1.00 0.00 N ATOM 227 NH2 ARG A 14 1.701 -9.088 7.245 1.00 0.00 N ATOM 0 H ARG A 14 4.182 -7.469 2.697 1.00 0.00 H new ATOM 0 HA ARG A 14 1.664 -7.091 3.982 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.624 -5.833 5.449 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.360 -4.590 4.242 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.618 -3.927 5.586 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.748 -5.269 4.869 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.539 -5.754 7.292 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.912 -5.142 7.515 1.00 0.00 H new ATOM 0 HE ARG A 14 0.590 -7.259 5.645 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.035 -6.917 8.800 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.509 -8.508 9.342 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.162 -9.236 6.347 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.742 -9.810 7.965 1.00 0.00 H new ATOM 241 N ILE A 15 3.243 -5.760 1.489 1.00 0.00 N ATOM 242 CA ILE A 15 3.036 -5.130 0.145 1.00 0.00 C ATOM 243 C ILE A 15 1.604 -5.352 -0.357 1.00 0.00 C ATOM 244 O ILE A 15 0.955 -4.442 -0.831 1.00 0.00 O ATOM 245 CB ILE A 15 4.051 -5.823 -0.771 1.00 0.00 C ATOM 246 CG1 ILE A 15 4.160 -5.057 -2.088 1.00 0.00 C ATOM 247 CG2 ILE A 15 3.599 -7.255 -1.057 1.00 0.00 C ATOM 248 CD1 ILE A 15 5.569 -5.222 -2.661 1.00 0.00 C ATOM 0 H ILE A 15 4.194 -6.082 1.667 1.00 0.00 H new ATOM 0 HA ILE A 15 3.178 -4.050 0.175 1.00 0.00 H new ATOM 0 HB ILE A 15 5.022 -5.841 -0.276 1.00 0.00 H new ATOM 0 HG12 ILE A 15 3.421 -5.428 -2.799 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.944 -4.001 -1.926 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.324 -7.742 -1.708 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.524 -7.807 -0.120 1.00 0.00 H new ATOM 0 HG23 ILE A 15 2.625 -7.238 -1.547 1.00 0.00 H new ATOM 0 HD11 ILE A 15 5.646 -4.675 -3.601 1.00 0.00 H new ATOM 0 HD12 ILE A 15 6.298 -4.830 -1.952 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.768 -6.279 -2.839 1.00 0.00 H new ATOM 260 N CYS A 16 1.102 -6.548 -0.236 1.00 0.00 N ATOM 261 CA CYS A 16 -0.294 -6.829 -0.686 1.00 0.00 C ATOM 262 C CYS A 16 -0.822 -8.090 0.004 1.00 0.00 C ATOM 263 O CYS A 16 -0.065 -8.949 0.408 1.00 0.00 O ATOM 264 CB CYS A 16 -0.197 -7.043 -2.196 1.00 0.00 C ATOM 265 SG CYS A 16 -1.828 -7.484 -2.845 1.00 0.00 S ATOM 0 H CYS A 16 1.598 -7.348 0.156 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.978 -6.017 -0.439 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.167 -6.137 -2.680 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.521 -7.833 -2.417 1.00 0.00 H new ATOM 270 N TRP A 17 -2.114 -8.205 0.148 1.00 0.00 N ATOM 271 CA TRP A 17 -2.682 -9.412 0.817 1.00 0.00 C ATOM 272 C TRP A 17 -3.518 -10.233 -0.170 1.00 0.00 C ATOM 273 O TRP A 17 -3.271 -10.228 -1.360 1.00 0.00 O ATOM 274 CB TRP A 17 -3.561 -8.864 1.943 1.00 0.00 C ATOM 275 CG TRP A 17 -3.122 -9.457 3.244 1.00 0.00 C ATOM 276 CD1 TRP A 17 -2.573 -10.685 3.391 1.00 0.00 C ATOM 277 CD2 TRP A 17 -3.183 -8.876 4.580 1.00 0.00 C ATOM 278 NE1 TRP A 17 -2.293 -10.893 4.729 1.00 0.00 N ATOM 279 CE2 TRP A 17 -2.652 -9.808 5.501 1.00 0.00 C ATOM 280 CE3 TRP A 17 -3.645 -7.642 5.076 1.00 0.00 C ATOM 281 CZ2 TRP A 17 -2.579 -9.527 6.866 1.00 0.00 C ATOM 282 CZ3 TRP A 17 -3.573 -7.357 6.450 1.00 0.00 C ATOM 283 CH2 TRP A 17 -3.042 -8.298 7.343 1.00 0.00 C ATOM 0 H TRP A 17 -2.800 -7.519 -0.167 1.00 0.00 H new ATOM 0 HA TRP A 17 -1.904 -10.076 1.192 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.487 -7.777 1.982 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.607 -9.106 1.754 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -2.384 -11.388 2.593 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -1.872 -11.745 5.100 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -4.057 -6.910 4.397 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -2.167 -10.255 7.549 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -3.929 -6.407 6.820 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -2.991 -8.073 8.398 1.00 0.00 H new ATOM 294 N TYR A 18 -4.498 -10.945 0.317 1.00 0.00 N ATOM 295 CA TYR A 18 -5.342 -11.776 -0.593 1.00 0.00 C ATOM 296 C TYR A 18 -6.819 -11.403 -0.444 1.00 0.00 C ATOM 297 O TYR A 18 -7.696 -12.135 -0.857 1.00 0.00 O ATOM 298 CB TYR A 18 -5.114 -13.216 -0.133 1.00 0.00 C ATOM 299 CG TYR A 18 -4.163 -13.907 -1.080 1.00 0.00 C ATOM 300 CD1 TYR A 18 -2.953 -13.296 -1.427 1.00 0.00 C ATOM 301 CD2 TYR A 18 -4.491 -15.160 -1.610 1.00 0.00 C ATOM 302 CE1 TYR A 18 -2.071 -13.938 -2.304 1.00 0.00 C ATOM 303 CE2 TYR A 18 -3.609 -15.803 -2.486 1.00 0.00 C ATOM 304 CZ TYR A 18 -2.398 -15.191 -2.832 1.00 0.00 C ATOM 305 OH TYR A 18 -1.528 -15.826 -3.696 1.00 0.00 O ATOM 0 H TYR A 18 -4.752 -10.988 1.304 1.00 0.00 H new ATOM 0 HA TYR A 18 -5.081 -11.628 -1.641 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.707 -13.225 0.878 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -6.063 -13.752 -0.099 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.700 -12.329 -1.018 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -5.425 -15.631 -1.343 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.138 -13.466 -2.573 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.862 -16.770 -2.895 1.00 0.00 H new ATOM 0 HH TYR A 18 -1.908 -16.687 -3.968 1.00 0.00 H new ATOM 315 N ASN A 19 -7.105 -10.276 0.145 1.00 0.00 N ATOM 316 CA ASN A 19 -8.530 -9.871 0.317 1.00 0.00 C ATOM 317 C ASN A 19 -8.801 -8.552 -0.410 1.00 0.00 C ATOM 318 O ASN A 19 -7.940 -7.702 -0.520 1.00 0.00 O ATOM 319 CB ASN A 19 -8.711 -9.702 1.827 1.00 0.00 C ATOM 320 CG ASN A 19 -9.075 -11.053 2.447 1.00 0.00 C ATOM 321 OD1 ASN A 19 -9.233 -12.033 1.747 1.00 0.00 O ATOM 322 ND2 ASN A 19 -9.217 -11.146 3.741 1.00 0.00 N ATOM 0 H ASN A 19 -6.417 -9.619 0.514 1.00 0.00 H new ATOM 0 HA ASN A 19 -9.221 -10.605 -0.098 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.794 -9.319 2.274 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -9.494 -8.972 2.032 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.461 -12.041 4.164 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.084 -10.323 4.329 1.00 0.00 H new ATOM 329 N ASN A 20 -9.995 -8.377 -0.908 1.00 0.00 N ATOM 330 CA ASN A 20 -10.326 -7.116 -1.630 1.00 0.00 C ATOM 331 C ASN A 20 -10.829 -6.058 -0.642 1.00 0.00 C ATOM 332 O ASN A 20 -11.578 -5.170 -0.997 1.00 0.00 O ATOM 333 CB ASN A 20 -11.434 -7.501 -2.612 1.00 0.00 C ATOM 334 CG ASN A 20 -12.608 -8.111 -1.844 1.00 0.00 C ATOM 335 OD1 ASN A 20 -12.676 -9.407 -1.704 1.00 0.00 O flip ATOM 336 ND2 ASN A 20 -13.472 -7.402 -1.368 1.00 0.00 N flip ATOM 0 H ASN A 20 -10.756 -9.054 -0.846 1.00 0.00 H new ATOM 0 HA ASN A 20 -9.460 -6.691 -2.138 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -11.765 -6.622 -3.166 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.054 -8.214 -3.344 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -13.418 -6.389 -1.478 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -14.251 -7.819 -0.859 1.00 0.00 H new ATOM 343 N LYS A 21 -10.423 -6.148 0.594 1.00 0.00 N ATOM 344 CA LYS A 21 -10.880 -5.148 1.604 1.00 0.00 C ATOM 345 C LYS A 21 -9.815 -4.959 2.691 1.00 0.00 C ATOM 346 O LYS A 21 -9.629 -3.875 3.206 1.00 0.00 O ATOM 347 CB LYS A 21 -12.156 -5.742 2.200 1.00 0.00 C ATOM 348 CG LYS A 21 -11.826 -7.055 2.913 1.00 0.00 C ATOM 349 CD LYS A 21 -13.121 -7.714 3.397 1.00 0.00 C ATOM 350 CE LYS A 21 -12.995 -9.235 3.287 1.00 0.00 C ATOM 351 NZ LYS A 21 -13.073 -9.524 1.828 1.00 0.00 N ATOM 0 H LYS A 21 -9.795 -6.869 0.950 1.00 0.00 H new ATOM 0 HA LYS A 21 -11.054 -4.167 1.161 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.604 -5.038 2.901 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -12.889 -5.918 1.413 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -11.296 -7.725 2.236 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.164 -6.866 3.758 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.322 -7.429 4.430 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -13.964 -7.365 2.800 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -12.053 -9.584 3.709 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -13.794 -9.738 3.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.787 -10.261 1.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -13.340 -8.659 1.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.147 -9.855 1.490 1.00 0.00 H new ATOM 365 N TYR A 22 -9.120 -6.005 3.046 1.00 0.00 N ATOM 366 CA TYR A 22 -8.075 -5.887 4.103 1.00 0.00 C ATOM 367 C TYR A 22 -7.116 -4.733 3.790 1.00 0.00 C ATOM 368 O TYR A 22 -6.548 -4.128 4.678 1.00 0.00 O ATOM 369 CB TYR A 22 -7.335 -7.225 4.069 1.00 0.00 C ATOM 370 CG TYR A 22 -7.159 -7.739 5.478 1.00 0.00 C ATOM 371 CD1 TYR A 22 -6.962 -6.840 6.533 1.00 0.00 C ATOM 372 CD2 TYR A 22 -7.193 -9.116 5.730 1.00 0.00 C ATOM 373 CE1 TYR A 22 -6.799 -7.318 7.839 1.00 0.00 C ATOM 374 CE2 TYR A 22 -7.030 -9.594 7.035 1.00 0.00 C ATOM 375 CZ TYR A 22 -6.833 -8.694 8.090 1.00 0.00 C ATOM 376 OH TYR A 22 -6.670 -9.166 9.377 1.00 0.00 O ATOM 0 H TYR A 22 -9.231 -6.938 2.649 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.503 -5.676 5.083 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -7.894 -7.947 3.474 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.363 -7.103 3.591 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -6.936 -5.778 6.340 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -7.345 -9.810 4.916 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.647 -6.624 8.653 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -7.056 -10.656 7.229 1.00 0.00 H new ATOM 0 HH TYR A 22 -6.721 -10.145 9.375 1.00 0.00 H new ATOM 386 N CYS A 23 -6.928 -4.423 2.535 1.00 0.00 N ATOM 387 CA CYS A 23 -6.003 -3.309 2.173 1.00 0.00 C ATOM 388 C CYS A 23 -6.752 -1.972 2.178 1.00 0.00 C ATOM 389 O CYS A 23 -6.414 -1.065 2.911 1.00 0.00 O ATOM 390 CB CYS A 23 -5.511 -3.642 0.764 1.00 0.00 C ATOM 391 SG CYS A 23 -3.742 -3.278 0.640 1.00 0.00 S ATOM 0 H CYS A 23 -7.374 -4.892 1.746 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.179 -3.213 2.880 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.693 -4.694 0.543 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -6.065 -3.061 0.027 1.00 0.00 H new ATOM 396 N ASN A 24 -7.767 -1.850 1.365 1.00 0.00 N ATOM 397 CA ASN A 24 -8.546 -0.577 1.317 1.00 0.00 C ATOM 398 C ASN A 24 -8.745 -0.028 2.740 1.00 0.00 C ATOM 399 O ASN A 24 -8.659 1.161 2.974 1.00 0.00 O ATOM 400 CB ASN A 24 -9.881 -0.975 0.655 1.00 0.00 C ATOM 401 CG ASN A 24 -11.079 -0.443 1.453 1.00 0.00 C ATOM 402 OD1 ASN A 24 -11.340 0.744 1.462 1.00 0.00 O ATOM 403 ND2 ASN A 24 -11.820 -1.279 2.127 1.00 0.00 N ATOM 0 H ASN A 24 -8.092 -2.579 0.730 1.00 0.00 H new ATOM 0 HA ASN A 24 -8.048 0.217 0.761 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.916 -0.584 -0.362 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -9.944 -2.061 0.581 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -12.618 -0.936 2.661 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.601 -2.275 2.119 1.00 0.00 H new ATOM 410 N ASP A 25 -9.014 -0.887 3.684 1.00 0.00 N ATOM 411 CA ASP A 25 -9.222 -0.415 5.085 1.00 0.00 C ATOM 412 C ASP A 25 -7.995 0.362 5.572 1.00 0.00 C ATOM 413 O ASP A 25 -8.110 1.437 6.125 1.00 0.00 O ATOM 414 CB ASP A 25 -9.414 -1.689 5.908 1.00 0.00 C ATOM 415 CG ASP A 25 -10.666 -1.553 6.776 1.00 0.00 C ATOM 416 OD1 ASP A 25 -11.743 -1.836 6.275 1.00 0.00 O ATOM 417 OD2 ASP A 25 -10.529 -1.165 7.924 1.00 0.00 O ATOM 0 H ASP A 25 -9.099 -1.894 3.548 1.00 0.00 H new ATOM 0 HA ASP A 25 -10.075 0.258 5.171 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -9.509 -2.551 5.247 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -8.541 -1.864 6.536 1.00 0.00 H new ATOM 422 N LEU A 26 -6.820 -0.174 5.372 1.00 0.00 N ATOM 423 CA LEU A 26 -5.592 0.540 5.826 1.00 0.00 C ATOM 424 C LEU A 26 -5.290 1.710 4.890 1.00 0.00 C ATOM 425 O LEU A 26 -4.869 2.767 5.318 1.00 0.00 O ATOM 426 CB LEU A 26 -4.474 -0.501 5.761 1.00 0.00 C ATOM 427 CG LEU A 26 -4.166 -1.008 7.171 1.00 0.00 C ATOM 428 CD1 LEU A 26 -3.174 -2.169 7.090 1.00 0.00 C ATOM 429 CD2 LEU A 26 -3.556 0.126 7.999 1.00 0.00 C ATOM 0 H LEU A 26 -6.658 -1.072 4.916 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.702 0.952 6.829 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.773 -1.332 5.122 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.580 -0.063 5.317 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.087 -1.349 7.644 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.954 -2.531 8.095 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.607 -2.977 6.500 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.253 -1.828 6.617 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.336 -0.235 9.004 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.635 0.467 7.526 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -4.262 0.954 8.057 1.00 0.00 H new ATOM 441 N CYS A 27 -5.506 1.536 3.616 1.00 0.00 N ATOM 442 CA CYS A 27 -5.237 2.645 2.664 1.00 0.00 C ATOM 443 C CYS A 27 -6.072 3.861 3.051 1.00 0.00 C ATOM 444 O CYS A 27 -5.614 4.985 2.997 1.00 0.00 O ATOM 445 CB CYS A 27 -5.658 2.107 1.299 1.00 0.00 C ATOM 446 SG CYS A 27 -4.316 1.098 0.621 1.00 0.00 S ATOM 0 H CYS A 27 -5.856 0.675 3.195 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.193 2.958 2.664 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.566 1.511 1.393 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.887 2.932 0.624 1.00 0.00 H new ATOM 451 N LYS A 28 -7.293 3.645 3.455 1.00 0.00 N ATOM 452 CA LYS A 28 -8.148 4.794 3.861 1.00 0.00 C ATOM 453 C LYS A 28 -7.488 5.530 5.027 1.00 0.00 C ATOM 454 O LYS A 28 -7.636 6.725 5.185 1.00 0.00 O ATOM 455 CB LYS A 28 -9.477 4.176 4.292 1.00 0.00 C ATOM 456 CG LYS A 28 -10.626 4.899 3.586 1.00 0.00 C ATOM 457 CD LYS A 28 -11.450 3.889 2.783 1.00 0.00 C ATOM 458 CE LYS A 28 -12.890 3.881 3.298 1.00 0.00 C ATOM 459 NZ LYS A 28 -13.580 4.951 2.527 1.00 0.00 N ATOM 0 H LYS A 28 -7.734 2.727 3.521 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.290 5.517 3.058 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.494 3.114 4.045 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.593 4.254 5.373 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.259 5.400 4.319 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.232 5.671 2.924 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.433 4.149 1.725 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.014 2.894 2.874 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.362 2.912 3.137 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.927 4.079 4.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.575 5.007 2.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.114 5.863 2.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.534 4.732 1.511 1.00 0.00 H new ATOM 473 N GLY A 29 -6.745 4.824 5.836 1.00 0.00 N ATOM 474 CA GLY A 29 -6.057 5.483 6.978 1.00 0.00 C ATOM 475 C GLY A 29 -5.115 6.547 6.421 1.00 0.00 C ATOM 476 O GLY A 29 -4.965 7.617 6.977 1.00 0.00 O ATOM 0 H GLY A 29 -6.586 3.820 5.754 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.786 5.936 7.650 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.499 4.749 7.560 1.00 0.00 H new ATOM 480 N LEU A 30 -4.493 6.264 5.309 1.00 0.00 N ATOM 481 CA LEU A 30 -3.573 7.259 4.691 1.00 0.00 C ATOM 482 C LEU A 30 -4.362 8.165 3.742 1.00 0.00 C ATOM 483 O LEU A 30 -3.809 8.808 2.874 1.00 0.00 O ATOM 484 CB LEU A 30 -2.547 6.433 3.915 1.00 0.00 C ATOM 485 CG LEU A 30 -1.522 5.853 4.890 1.00 0.00 C ATOM 486 CD1 LEU A 30 -0.594 4.891 4.147 1.00 0.00 C ATOM 487 CD2 LEU A 30 -0.695 6.990 5.496 1.00 0.00 C ATOM 0 H LEU A 30 -4.583 5.384 4.801 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.093 7.899 5.431 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.045 5.629 3.373 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.048 7.056 3.173 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.042 5.316 5.683 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.136 4.479 4.844 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.181 4.081 3.714 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.075 5.427 3.353 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.036 6.578 6.191 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.177 7.527 4.701 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.354 7.676 6.028 1.00 0.00 H new ATOM 499 N LYS A 31 -5.659 8.211 3.910 1.00 0.00 N ATOM 500 CA LYS A 31 -6.517 9.066 3.037 1.00 0.00 C ATOM 501 C LYS A 31 -6.644 8.459 1.637 1.00 0.00 C ATOM 502 O LYS A 31 -7.053 9.120 0.705 1.00 0.00 O ATOM 503 CB LYS A 31 -5.813 10.424 2.969 1.00 0.00 C ATOM 504 CG LYS A 31 -6.818 11.496 2.541 1.00 0.00 C ATOM 505 CD LYS A 31 -7.547 12.037 3.771 1.00 0.00 C ATOM 506 CE LYS A 31 -7.502 13.567 3.759 1.00 0.00 C ATOM 507 NZ LYS A 31 -6.283 13.929 4.538 1.00 0.00 N ATOM 0 H LYS A 31 -6.165 7.686 4.623 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.528 9.153 3.434 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -5.388 10.675 3.941 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -4.985 10.382 2.261 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -6.303 12.307 2.026 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.535 11.075 1.836 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -8.581 11.693 3.774 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -7.081 11.656 4.680 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -7.447 13.951 2.740 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -8.399 13.991 4.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -6.187 14.964 4.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -6.366 13.557 5.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -5.444 13.519 4.080 1.00 0.00 H new ATOM 521 N ALA A 32 -6.310 7.207 1.477 1.00 0.00 N ATOM 522 CA ALA A 32 -6.425 6.582 0.131 1.00 0.00 C ATOM 523 C ALA A 32 -7.763 5.844 0.014 1.00 0.00 C ATOM 524 O ALA A 32 -7.871 4.677 0.335 1.00 0.00 O ATOM 525 CB ALA A 32 -5.256 5.601 0.051 1.00 0.00 C ATOM 0 H ALA A 32 -5.965 6.594 2.216 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.393 7.314 -0.676 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.270 5.097 -0.915 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.317 6.143 0.164 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.346 4.862 0.847 1.00 0.00 H new ATOM 531 N ASP A 33 -8.787 6.521 -0.432 1.00 0.00 N ATOM 532 CA ASP A 33 -10.123 5.869 -0.558 1.00 0.00 C ATOM 533 C ASP A 33 -10.039 4.607 -1.421 1.00 0.00 C ATOM 534 O ASP A 33 -10.091 3.498 -0.924 1.00 0.00 O ATOM 535 CB ASP A 33 -11.011 6.916 -1.233 1.00 0.00 C ATOM 536 CG ASP A 33 -11.050 8.182 -0.377 1.00 0.00 C ATOM 537 OD1 ASP A 33 -11.295 8.063 0.812 1.00 0.00 O ATOM 538 OD2 ASP A 33 -10.836 9.251 -0.925 1.00 0.00 O ATOM 0 H ASP A 33 -8.756 7.500 -0.715 1.00 0.00 H new ATOM 0 HA ASP A 33 -10.512 5.556 0.411 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.627 7.148 -2.226 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -12.019 6.523 -1.365 1.00 0.00 H new ATOM 543 N SER A 34 -9.927 4.769 -2.710 1.00 0.00 N ATOM 544 CA SER A 34 -9.856 3.584 -3.615 1.00 0.00 C ATOM 545 C SER A 34 -8.617 2.740 -3.313 1.00 0.00 C ATOM 546 O SER A 34 -7.539 3.010 -3.802 1.00 0.00 O ATOM 547 CB SER A 34 -9.772 4.170 -5.024 1.00 0.00 C ATOM 548 OG SER A 34 -9.316 3.169 -5.922 1.00 0.00 O ATOM 0 H SER A 34 -9.881 5.674 -3.179 1.00 0.00 H new ATOM 0 HA SER A 34 -10.716 2.926 -3.491 1.00 0.00 H new ATOM 0 HB2 SER A 34 -10.750 4.537 -5.336 1.00 0.00 H new ATOM 0 HB3 SER A 34 -9.093 5.022 -5.036 1.00 0.00 H new ATOM 0 HG SER A 34 -9.262 3.541 -6.827 1.00 0.00 H new ATOM 554 N GLY A 35 -8.761 1.719 -2.512 1.00 0.00 N ATOM 555 CA GLY A 35 -7.590 0.862 -2.184 1.00 0.00 C ATOM 556 C GLY A 35 -7.887 -0.593 -2.558 1.00 0.00 C ATOM 557 O GLY A 35 -8.701 -1.251 -1.940 1.00 0.00 O ATOM 0 H GLY A 35 -9.639 1.443 -2.072 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.710 1.213 -2.723 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.362 0.934 -1.120 1.00 0.00 H new ATOM 561 N TYR A 36 -7.224 -1.100 -3.562 1.00 0.00 N ATOM 562 CA TYR A 36 -7.452 -2.514 -3.979 1.00 0.00 C ATOM 563 C TYR A 36 -6.114 -3.174 -4.322 1.00 0.00 C ATOM 564 O TYR A 36 -5.220 -2.543 -4.847 1.00 0.00 O ATOM 565 CB TYR A 36 -8.347 -2.430 -5.216 1.00 0.00 C ATOM 566 CG TYR A 36 -7.591 -1.770 -6.344 1.00 0.00 C ATOM 567 CD1 TYR A 36 -6.584 -2.471 -7.018 1.00 0.00 C ATOM 568 CD2 TYR A 36 -7.897 -0.455 -6.717 1.00 0.00 C ATOM 569 CE1 TYR A 36 -5.884 -1.860 -8.065 1.00 0.00 C ATOM 570 CE2 TYR A 36 -7.197 0.157 -7.763 1.00 0.00 C ATOM 571 CZ TYR A 36 -6.191 -0.546 -8.438 1.00 0.00 C ATOM 572 OH TYR A 36 -5.500 0.057 -9.469 1.00 0.00 O ATOM 0 H TYR A 36 -6.531 -0.594 -4.114 1.00 0.00 H new ATOM 0 HA TYR A 36 -7.913 -3.111 -3.192 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -8.667 -3.428 -5.514 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -9.248 -1.861 -4.987 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -6.347 -3.484 -6.730 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -8.673 0.087 -6.197 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -5.108 -2.402 -8.585 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -7.432 1.171 -8.050 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.653 0.414 -9.130 1.00 0.00 H new ATOM 582 N CYS A 37 -5.961 -4.434 -4.021 1.00 0.00 N ATOM 583 CA CYS A 37 -4.670 -5.119 -4.322 1.00 0.00 C ATOM 584 C CYS A 37 -4.704 -5.758 -5.713 1.00 0.00 C ATOM 585 O CYS A 37 -5.750 -6.094 -6.230 1.00 0.00 O ATOM 586 CB CYS A 37 -4.535 -6.195 -3.247 1.00 0.00 C ATOM 587 SG CYS A 37 -3.005 -5.930 -2.318 1.00 0.00 S ATOM 0 H CYS A 37 -6.671 -5.019 -3.581 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.831 -4.423 -4.319 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -5.392 -6.162 -2.574 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -4.528 -7.184 -3.706 1.00 0.00 H new ATOM 592 N TRP A 38 -3.559 -5.935 -6.320 1.00 0.00 N ATOM 593 CA TRP A 38 -3.524 -6.560 -7.674 1.00 0.00 C ATOM 594 C TRP A 38 -3.645 -8.082 -7.550 1.00 0.00 C ATOM 595 O TRP A 38 -3.890 -8.609 -6.482 1.00 0.00 O ATOM 596 CB TRP A 38 -2.162 -6.174 -8.257 1.00 0.00 C ATOM 597 CG TRP A 38 -2.218 -6.236 -9.750 1.00 0.00 C ATOM 598 CD1 TRP A 38 -1.467 -7.056 -10.520 1.00 0.00 C ATOM 599 CD2 TRP A 38 -3.049 -5.463 -10.665 1.00 0.00 C ATOM 600 NE1 TRP A 38 -1.784 -6.836 -11.849 1.00 0.00 N ATOM 601 CE2 TRP A 38 -2.754 -5.864 -11.989 1.00 0.00 C ATOM 602 CE3 TRP A 38 -4.020 -4.464 -10.476 1.00 0.00 C ATOM 603 CZ2 TRP A 38 -3.398 -5.295 -13.087 1.00 0.00 C ATOM 604 CZ3 TRP A 38 -4.670 -3.888 -11.580 1.00 0.00 C ATOM 605 CH2 TRP A 38 -4.360 -4.303 -12.883 1.00 0.00 C ATOM 0 H TRP A 38 -2.650 -5.674 -5.937 1.00 0.00 H new ATOM 0 HA TRP A 38 -4.345 -6.224 -8.308 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -1.889 -5.169 -7.935 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -1.391 -6.848 -7.884 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -0.739 -7.766 -10.157 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -1.353 -7.332 -12.630 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -4.267 -4.138 -9.477 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -3.155 -5.619 -14.088 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -5.414 -3.120 -11.424 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -4.864 -3.856 -13.727 1.00 0.00 H new ATOM 616 N GLY A 39 -3.472 -8.794 -8.630 1.00 0.00 N ATOM 617 CA GLY A 39 -3.575 -10.280 -8.567 1.00 0.00 C ATOM 618 C GLY A 39 -2.246 -10.901 -8.996 1.00 0.00 C ATOM 619 O GLY A 39 -1.880 -11.975 -8.559 1.00 0.00 O ATOM 0 H GLY A 39 -3.264 -8.412 -9.552 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.826 -10.595 -7.554 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.378 -10.628 -9.217 1.00 0.00 H new ATOM 623 N TRP A 40 -1.518 -10.234 -9.847 1.00 0.00 N ATOM 624 CA TRP A 40 -0.209 -10.780 -10.307 1.00 0.00 C ATOM 625 C TRP A 40 0.865 -10.529 -9.245 1.00 0.00 C ATOM 626 O TRP A 40 1.168 -11.386 -8.439 1.00 0.00 O ATOM 627 CB TRP A 40 0.101 -10.004 -11.591 1.00 0.00 C ATOM 628 CG TRP A 40 1.551 -10.121 -11.920 1.00 0.00 C ATOM 629 CD1 TRP A 40 2.363 -9.079 -12.197 1.00 0.00 C ATOM 630 CD2 TRP A 40 2.372 -11.320 -12.017 1.00 0.00 C ATOM 631 NE1 TRP A 40 3.630 -9.560 -12.462 1.00 0.00 N ATOM 632 CE2 TRP A 40 3.688 -10.935 -12.362 1.00 0.00 C ATOM 633 CE3 TRP A 40 2.106 -12.691 -11.842 1.00 0.00 C ATOM 634 CZ2 TRP A 40 4.707 -11.876 -12.526 1.00 0.00 C ATOM 635 CZ3 TRP A 40 3.128 -13.640 -12.006 1.00 0.00 C ATOM 636 CH2 TRP A 40 4.426 -13.233 -12.348 1.00 0.00 C ATOM 0 H TRP A 40 -1.773 -9.331 -10.246 1.00 0.00 H new ATOM 0 HA TRP A 40 -0.236 -11.856 -10.477 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -0.500 -10.392 -12.414 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -0.169 -8.955 -11.466 1.00 0.00 H new ATOM 0 HD1 TRP A 40 2.070 -8.040 -12.209 1.00 0.00 H new ATOM 0 HE1 TRP A 40 4.427 -8.970 -12.703 1.00 0.00 H new ATOM 0 HE3 TRP A 40 1.110 -13.015 -11.580 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 5.705 -11.557 -12.788 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 2.913 -14.689 -11.868 1.00 0.00 H new ATOM 0 HH2 TRP A 40 5.207 -13.968 -12.474 1.00 0.00 H new ATOM 647 N THR A 41 1.439 -9.360 -9.239 1.00 0.00 N ATOM 648 CA THR A 41 2.492 -9.045 -8.230 1.00 0.00 C ATOM 649 C THR A 41 2.757 -7.538 -8.214 1.00 0.00 C ATOM 650 O THR A 41 3.887 -7.094 -8.264 1.00 0.00 O ATOM 651 CB THR A 41 3.734 -9.814 -8.694 1.00 0.00 C ATOM 652 OG1 THR A 41 4.658 -9.911 -7.620 1.00 0.00 O ATOM 653 CG2 THR A 41 4.390 -9.084 -9.870 1.00 0.00 C ATOM 0 H THR A 41 1.225 -8.605 -9.891 1.00 0.00 H new ATOM 0 HA THR A 41 2.202 -9.329 -7.218 1.00 0.00 H new ATOM 0 HB THR A 41 3.439 -10.813 -9.014 1.00 0.00 H new ATOM 0 HG1 THR A 41 4.871 -9.013 -7.290 1.00 0.00 H new ATOM 0 HG21 THR A 41 5.272 -9.636 -10.195 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.682 -9.014 -10.695 1.00 0.00 H new ATOM 0 HG23 THR A 41 4.684 -8.082 -9.558 1.00 0.00 H new ATOM 661 N LEU A 42 1.720 -6.748 -8.151 1.00 0.00 N ATOM 662 CA LEU A 42 1.908 -5.269 -8.142 1.00 0.00 C ATOM 663 C LEU A 42 1.634 -4.696 -6.749 1.00 0.00 C ATOM 664 O LEU A 42 1.319 -3.532 -6.603 1.00 0.00 O ATOM 665 CB LEU A 42 0.884 -4.734 -9.144 1.00 0.00 C ATOM 666 CG LEU A 42 1.546 -4.558 -10.511 1.00 0.00 C ATOM 667 CD1 LEU A 42 2.053 -5.911 -11.011 1.00 0.00 C ATOM 668 CD2 LEU A 42 0.523 -3.998 -11.501 1.00 0.00 C ATOM 0 H LEU A 42 0.751 -7.063 -8.105 1.00 0.00 H new ATOM 0 HA LEU A 42 2.929 -4.988 -8.402 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.043 -5.423 -9.222 1.00 0.00 H new ATOM 0 HB3 LEU A 42 0.484 -3.781 -8.797 1.00 0.00 H new ATOM 0 HG LEU A 42 2.385 -3.867 -10.424 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.525 -5.785 -11.986 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.780 -6.311 -10.304 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.216 -6.603 -11.100 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.992 -3.871 -12.477 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.315 -4.689 -11.588 1.00 0.00 H new ATOM 0 HD23 LEU A 42 0.162 -3.033 -11.144 1.00 0.00 H new ATOM 680 N SER A 43 1.752 -5.494 -5.721 1.00 0.00 N ATOM 681 CA SER A 43 1.495 -4.966 -4.355 1.00 0.00 C ATOM 682 C SER A 43 0.074 -4.412 -4.267 1.00 0.00 C ATOM 683 O SER A 43 -0.748 -4.626 -5.140 1.00 0.00 O ATOM 684 CB SER A 43 2.510 -3.838 -4.174 1.00 0.00 C ATOM 685 OG SER A 43 3.785 -4.276 -4.624 1.00 0.00 O ATOM 0 H SER A 43 2.013 -6.479 -5.769 1.00 0.00 H new ATOM 0 HA SER A 43 1.591 -5.735 -3.589 1.00 0.00 H new ATOM 0 HB2 SER A 43 2.196 -2.958 -4.735 1.00 0.00 H new ATOM 0 HB3 SER A 43 2.563 -3.546 -3.125 1.00 0.00 H new ATOM 0 HG SER A 43 4.350 -3.498 -4.814 1.00 0.00 H new ATOM 691 N CYS A 44 -0.216 -3.684 -3.228 1.00 0.00 N ATOM 692 CA CYS A 44 -1.573 -3.095 -3.093 1.00 0.00 C ATOM 693 C CYS A 44 -1.627 -1.790 -3.887 1.00 0.00 C ATOM 694 O CYS A 44 -0.614 -1.171 -4.139 1.00 0.00 O ATOM 695 CB CYS A 44 -1.754 -2.832 -1.597 1.00 0.00 C ATOM 696 SG CYS A 44 -3.510 -2.574 -1.239 1.00 0.00 S ATOM 0 H CYS A 44 0.428 -3.472 -2.466 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.360 -3.746 -3.474 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.374 -3.675 -1.020 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.178 -1.956 -1.298 1.00 0.00 H new ATOM 701 N TYR A 45 -2.789 -1.366 -4.292 1.00 0.00 N ATOM 702 CA TYR A 45 -2.881 -0.102 -5.076 1.00 0.00 C ATOM 703 C TYR A 45 -3.923 0.832 -4.459 1.00 0.00 C ATOM 704 O TYR A 45 -5.097 0.521 -4.406 1.00 0.00 O ATOM 705 CB TYR A 45 -3.307 -0.532 -6.481 1.00 0.00 C ATOM 706 CG TYR A 45 -2.922 0.532 -7.486 1.00 0.00 C ATOM 707 CD1 TYR A 45 -2.612 1.832 -7.059 1.00 0.00 C ATOM 708 CD2 TYR A 45 -2.877 0.219 -8.850 1.00 0.00 C ATOM 709 CE1 TYR A 45 -2.259 2.812 -7.993 1.00 0.00 C ATOM 710 CE2 TYR A 45 -2.523 1.201 -9.784 1.00 0.00 C ATOM 711 CZ TYR A 45 -2.214 2.497 -9.356 1.00 0.00 C ATOM 712 OH TYR A 45 -1.867 3.465 -10.277 1.00 0.00 O ATOM 0 H TYR A 45 -3.677 -1.836 -4.116 1.00 0.00 H new ATOM 0 HA TYR A 45 -1.937 0.443 -5.088 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.832 -1.478 -6.741 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -4.384 -0.698 -6.509 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -2.646 2.077 -6.008 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -3.115 -0.781 -9.182 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -2.021 3.812 -7.662 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -2.488 0.958 -10.836 1.00 0.00 H new ATOM 0 HH TYR A 45 -1.883 3.080 -11.178 1.00 0.00 H new ATOM 722 N CYS A 46 -3.503 1.975 -3.996 1.00 0.00 N ATOM 723 CA CYS A 46 -4.466 2.932 -3.388 1.00 0.00 C ATOM 724 C CYS A 46 -4.155 4.354 -3.862 1.00 0.00 C ATOM 725 O CYS A 46 -3.011 4.758 -3.939 1.00 0.00 O ATOM 726 CB CYS A 46 -4.256 2.801 -1.880 1.00 0.00 C ATOM 727 SG CYS A 46 -4.641 1.107 -1.371 1.00 0.00 S ATOM 0 H CYS A 46 -2.532 2.288 -4.013 1.00 0.00 H new ATOM 0 HA CYS A 46 -5.498 2.723 -3.669 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -3.226 3.046 -1.621 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -4.894 3.507 -1.349 1.00 0.00 H new ATOM 732 N GLN A 47 -5.166 5.113 -4.192 1.00 0.00 N ATOM 733 CA GLN A 47 -4.925 6.505 -4.671 1.00 0.00 C ATOM 734 C GLN A 47 -5.692 7.508 -3.806 1.00 0.00 C ATOM 735 O GLN A 47 -6.699 7.185 -3.209 1.00 0.00 O ATOM 736 CB GLN A 47 -5.453 6.524 -6.104 1.00 0.00 C ATOM 737 CG GLN A 47 -4.602 5.599 -6.977 1.00 0.00 C ATOM 738 CD GLN A 47 -5.343 4.280 -7.200 1.00 0.00 C ATOM 739 OE1 GLN A 47 -5.274 3.385 -6.381 1.00 0.00 O ATOM 740 NE2 GLN A 47 -6.054 4.120 -8.283 1.00 0.00 N ATOM 0 H GLN A 47 -6.145 4.830 -4.151 1.00 0.00 H new ATOM 0 HA GLN A 47 -3.872 6.782 -4.617 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -6.494 6.202 -6.123 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -5.426 7.540 -6.499 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.393 6.077 -7.934 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -3.641 5.412 -6.497 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -6.112 4.871 -8.971 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -6.552 3.244 -8.442 1.00 0.00 H new ATOM 749 N GLY A 48 -5.227 8.726 -3.741 1.00 0.00 N ATOM 750 CA GLY A 48 -5.935 9.749 -2.921 1.00 0.00 C ATOM 751 C GLY A 48 -5.230 9.910 -1.574 1.00 0.00 C ATOM 752 O GLY A 48 -5.768 10.482 -0.648 1.00 0.00 O ATOM 0 H GLY A 48 -4.389 9.056 -4.220 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -5.953 10.703 -3.449 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -6.972 9.450 -2.766 1.00 0.00 H new ATOM 756 N LEU A 49 -4.025 9.424 -1.458 1.00 0.00 N ATOM 757 CA LEU A 49 -3.295 9.566 -0.159 1.00 0.00 C ATOM 758 C LEU A 49 -2.327 10.755 -0.236 1.00 0.00 C ATOM 759 O LEU A 49 -2.122 11.311 -1.292 1.00 0.00 O ATOM 760 CB LEU A 49 -2.535 8.244 0.065 1.00 0.00 C ATOM 761 CG LEU A 49 -2.046 7.655 -1.260 1.00 0.00 C ATOM 762 CD1 LEU A 49 -0.771 6.846 -1.016 1.00 0.00 C ATOM 763 CD2 LEU A 49 -3.123 6.731 -1.834 1.00 0.00 C ATOM 0 H LEU A 49 -3.515 8.939 -2.196 1.00 0.00 H new ATOM 0 HA LEU A 49 -3.977 9.757 0.670 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -1.685 8.418 0.725 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -3.186 7.528 0.566 1.00 0.00 H new ATOM 0 HG LEU A 49 -1.841 8.463 -1.963 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -0.421 6.425 -1.959 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -0.001 7.496 -0.601 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -0.981 6.039 -0.314 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -2.776 6.311 -2.778 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.323 5.924 -1.129 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -4.037 7.300 -2.004 1.00 0.00 H new ATOM 775 N PRO A 50 -1.768 11.115 0.890 1.00 0.00 N ATOM 776 CA PRO A 50 -0.818 12.258 0.931 1.00 0.00 C ATOM 777 C PRO A 50 0.499 11.893 0.238 1.00 0.00 C ATOM 778 O PRO A 50 0.851 10.738 0.120 1.00 0.00 O ATOM 779 CB PRO A 50 -0.604 12.494 2.423 1.00 0.00 C ATOM 780 CG PRO A 50 -0.913 11.182 3.069 1.00 0.00 C ATOM 781 CD PRO A 50 -1.961 10.513 2.216 1.00 0.00 C ATOM 0 HA PRO A 50 -1.192 13.142 0.414 1.00 0.00 H new ATOM 0 HB2 PRO A 50 0.420 12.805 2.631 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -1.258 13.282 2.796 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -0.018 10.564 3.137 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -1.278 11.328 4.086 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -1.824 9.432 2.189 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -2.965 10.698 2.597 1.00 0.00 H new ATOM 789 N ASP A 51 1.227 12.876 -0.223 1.00 0.00 N ATOM 790 CA ASP A 51 2.521 12.591 -0.910 1.00 0.00 C ATOM 791 C ASP A 51 3.460 11.835 0.034 1.00 0.00 C ATOM 792 O ASP A 51 4.342 11.119 -0.394 1.00 0.00 O ATOM 793 CB ASP A 51 3.097 13.965 -1.253 1.00 0.00 C ATOM 794 CG ASP A 51 4.270 13.802 -2.222 1.00 0.00 C ATOM 795 OD1 ASP A 51 4.779 12.698 -2.325 1.00 0.00 O ATOM 796 OD2 ASP A 51 4.638 14.785 -2.845 1.00 0.00 O ATOM 0 H ASP A 51 0.981 13.864 -0.153 1.00 0.00 H new ATOM 0 HA ASP A 51 2.393 11.971 -1.797 1.00 0.00 H new ATOM 0 HB2 ASP A 51 2.326 14.592 -1.701 1.00 0.00 H new ATOM 0 HB3 ASP A 51 3.429 14.468 -0.345 1.00 0.00 H new ATOM 801 N ASN A 52 3.271 11.987 1.314 1.00 0.00 N ATOM 802 CA ASN A 52 4.147 11.274 2.288 1.00 0.00 C ATOM 803 C ASN A 52 3.600 9.869 2.545 1.00 0.00 C ATOM 804 O ASN A 52 3.991 9.199 3.481 1.00 0.00 O ATOM 805 CB ASN A 52 4.088 12.118 3.560 1.00 0.00 C ATOM 806 CG ASN A 52 5.062 11.553 4.595 1.00 0.00 C ATOM 807 OD1 ASN A 52 6.016 10.886 4.249 1.00 0.00 O ATOM 808 ND2 ASN A 52 4.858 11.793 5.861 1.00 0.00 N ATOM 0 H ASN A 52 2.548 12.574 1.730 1.00 0.00 H new ATOM 0 HA ASN A 52 5.169 11.158 1.927 1.00 0.00 H new ATOM 0 HB2 ASN A 52 4.342 13.154 3.334 1.00 0.00 H new ATOM 0 HB3 ASN A 52 3.075 12.119 3.962 1.00 0.00 H new ATOM 0 HD21 ASN A 52 5.500 11.420 6.561 1.00 0.00 H new ATOM 0 HD22 ASN A 52 4.057 12.353 6.151 1.00 0.00 H new ATOM 815 N ALA A 53 2.697 9.421 1.718 1.00 0.00 N ATOM 816 CA ALA A 53 2.113 8.063 1.902 1.00 0.00 C ATOM 817 C ALA A 53 3.220 7.005 1.925 1.00 0.00 C ATOM 818 O ALA A 53 4.265 7.174 1.330 1.00 0.00 O ATOM 819 CB ALA A 53 1.209 7.861 0.688 1.00 0.00 C ATOM 0 H ALA A 53 2.336 9.940 0.918 1.00 0.00 H new ATOM 0 HA ALA A 53 1.569 7.971 2.842 1.00 0.00 H new ATOM 0 HB1 ALA A 53 0.737 6.880 0.745 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.440 8.633 0.674 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.804 7.925 -0.223 1.00 0.00 H new ATOM 825 N ARG A 54 2.993 5.911 2.600 1.00 0.00 N ATOM 826 CA ARG A 54 4.027 4.838 2.651 1.00 0.00 C ATOM 827 C ARG A 54 3.777 3.832 1.524 1.00 0.00 C ATOM 828 O ARG A 54 2.809 3.098 1.541 1.00 0.00 O ATOM 829 CB ARG A 54 3.849 4.175 4.018 1.00 0.00 C ATOM 830 CG ARG A 54 5.129 4.347 4.839 1.00 0.00 C ATOM 831 CD ARG A 54 5.535 3.002 5.448 1.00 0.00 C ATOM 832 NE ARG A 54 6.971 2.837 5.092 1.00 0.00 N ATOM 833 CZ ARG A 54 7.303 2.390 3.911 1.00 0.00 C ATOM 834 NH1 ARG A 54 6.911 1.206 3.528 1.00 0.00 N ATOM 835 NH2 ARG A 54 8.028 3.128 3.116 1.00 0.00 N ATOM 0 H ARG A 54 2.137 5.714 3.118 1.00 0.00 H new ATOM 0 HA ARG A 54 5.038 5.223 2.523 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.005 4.621 4.543 1.00 0.00 H new ATOM 0 HB3 ARG A 54 3.623 3.116 3.894 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.931 4.727 4.206 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.970 5.082 5.628 1.00 0.00 H new ATOM 0 HD2 ARG A 54 5.393 2.999 6.529 1.00 0.00 H new ATOM 0 HD3 ARG A 54 4.932 2.188 5.045 1.00 0.00 H new ATOM 0 HE ARG A 54 7.695 3.073 5.770 1.00 0.00 H new ATOM 0 HH11 ARG A 54 6.345 0.630 4.151 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.170 0.857 2.605 1.00 0.00 H new ATOM 0 HH21 ARG A 54 8.335 4.053 3.417 1.00 0.00 H new ATOM 0 HH22 ARG A 54 8.288 2.780 2.193 1.00 0.00 H new ATOM 849 N ILE A 55 4.634 3.800 0.540 1.00 0.00 N ATOM 850 CA ILE A 55 4.433 2.850 -0.591 1.00 0.00 C ATOM 851 C ILE A 55 5.778 2.405 -1.167 1.00 0.00 C ATOM 852 O ILE A 55 6.816 2.575 -0.557 1.00 0.00 O ATOM 853 CB ILE A 55 3.638 3.636 -1.638 1.00 0.00 C ATOM 854 CG1 ILE A 55 4.412 4.902 -2.034 1.00 0.00 C ATOM 855 CG2 ILE A 55 2.271 4.019 -1.066 1.00 0.00 C ATOM 856 CD1 ILE A 55 4.285 5.972 -0.942 1.00 0.00 C ATOM 0 H ILE A 55 5.463 4.390 0.470 1.00 0.00 H new ATOM 0 HA ILE A 55 3.912 1.946 -0.274 1.00 0.00 H new ATOM 0 HB ILE A 55 3.494 3.015 -2.522 1.00 0.00 H new ATOM 0 HG12 ILE A 55 5.463 4.659 -2.193 1.00 0.00 H new ATOM 0 HG13 ILE A 55 4.029 5.290 -2.978 1.00 0.00 H new ATOM 0 HG21 ILE A 55 1.708 4.578 -1.813 1.00 0.00 H new ATOM 0 HG22 ILE A 55 1.722 3.116 -0.799 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.408 4.636 -0.178 1.00 0.00 H new ATOM 0 HD11 ILE A 55 4.839 6.862 -1.239 1.00 0.00 H new ATOM 0 HD12 ILE A 55 3.235 6.228 -0.804 1.00 0.00 H new ATOM 0 HD13 ILE A 55 4.691 5.587 -0.006 1.00 0.00 H new ATOM 868 N LYS A 56 5.760 1.829 -2.337 1.00 0.00 N ATOM 869 CA LYS A 56 7.031 1.361 -2.968 1.00 0.00 C ATOM 870 C LYS A 56 8.151 2.380 -2.740 1.00 0.00 C ATOM 871 O LYS A 56 8.159 3.449 -3.315 1.00 0.00 O ATOM 872 CB LYS A 56 6.710 1.240 -4.459 1.00 0.00 C ATOM 873 CG LYS A 56 6.362 -0.212 -4.792 1.00 0.00 C ATOM 874 CD LYS A 56 7.155 -0.657 -6.023 1.00 0.00 C ATOM 875 CE LYS A 56 6.230 -1.406 -6.986 1.00 0.00 C ATOM 876 NZ LYS A 56 5.986 -0.453 -8.104 1.00 0.00 N ATOM 0 H LYS A 56 4.918 1.661 -2.887 1.00 0.00 H new ATOM 0 HA LYS A 56 7.376 0.418 -2.545 1.00 0.00 H new ATOM 0 HB2 LYS A 56 5.876 1.893 -4.716 1.00 0.00 H new ATOM 0 HB3 LYS A 56 7.564 1.565 -5.053 1.00 0.00 H new ATOM 0 HG2 LYS A 56 6.594 -0.856 -3.944 1.00 0.00 H new ATOM 0 HG3 LYS A 56 5.293 -0.307 -4.981 1.00 0.00 H new ATOM 0 HD2 LYS A 56 7.590 0.210 -6.521 1.00 0.00 H new ATOM 0 HD3 LYS A 56 7.982 -1.300 -5.722 1.00 0.00 H new ATOM 0 HE2 LYS A 56 6.694 -2.325 -7.345 1.00 0.00 H new ATOM 0 HE3 LYS A 56 5.297 -1.689 -6.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 5.359 -0.895 -8.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 5.538 0.409 -7.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 6.891 -0.207 -8.554 1.00 0.00 H new ATOM 890 N ARG A 57 9.099 2.050 -1.905 1.00 0.00 N ATOM 891 CA ARG A 57 10.223 2.991 -1.638 1.00 0.00 C ATOM 892 C ARG A 57 11.550 2.227 -1.627 1.00 0.00 C ATOM 893 O ARG A 57 12.534 2.682 -1.078 1.00 0.00 O ATOM 894 CB ARG A 57 9.933 3.579 -0.257 1.00 0.00 C ATOM 895 CG ARG A 57 8.670 4.439 -0.324 1.00 0.00 C ATOM 896 CD ARG A 57 9.062 5.914 -0.441 1.00 0.00 C ATOM 897 NE ARG A 57 8.558 6.548 0.809 1.00 0.00 N ATOM 898 CZ ARG A 57 9.305 6.560 1.880 1.00 0.00 C ATOM 899 NH1 ARG A 57 9.722 5.438 2.397 1.00 0.00 N ATOM 900 NH2 ARG A 57 9.632 7.695 2.435 1.00 0.00 N ATOM 0 H ARG A 57 9.143 1.167 -1.396 1.00 0.00 H new ATOM 0 HA ARG A 57 10.304 3.767 -2.399 1.00 0.00 H new ATOM 0 HB2 ARG A 57 9.802 2.778 0.471 1.00 0.00 H new ATOM 0 HB3 ARG A 57 10.778 4.180 0.079 1.00 0.00 H new ATOM 0 HG2 ARG A 57 8.062 4.145 -1.179 1.00 0.00 H new ATOM 0 HG3 ARG A 57 8.063 4.283 0.568 1.00 0.00 H new ATOM 0 HD2 ARG A 57 10.142 6.029 -0.534 1.00 0.00 H new ATOM 0 HD3 ARG A 57 8.615 6.372 -1.324 1.00 0.00 H new ATOM 0 HE ARG A 57 7.631 6.972 0.828 1.00 0.00 H new ATOM 0 HH11 ARG A 57 9.465 4.551 1.965 1.00 0.00 H new ATOM 0 HH12 ARG A 57 10.305 5.448 3.234 1.00 0.00 H new ATOM 0 HH21 ARG A 57 9.304 8.573 2.032 1.00 0.00 H new ATOM 0 HH22 ARG A 57 10.215 7.704 3.272 1.00 0.00 H new ATOM 914 N SER A 58 11.581 1.070 -2.228 1.00 0.00 N ATOM 915 CA SER A 58 12.841 0.274 -2.254 1.00 0.00 C ATOM 916 C SER A 58 13.196 -0.198 -0.842 1.00 0.00 C ATOM 917 O SER A 58 12.831 0.417 0.139 1.00 0.00 O ATOM 918 CB SER A 58 13.903 1.232 -2.789 1.00 0.00 C ATOM 919 OG SER A 58 14.746 1.646 -1.721 1.00 0.00 O ATOM 0 H SER A 58 10.787 0.640 -2.703 1.00 0.00 H new ATOM 0 HA SER A 58 12.755 -0.620 -2.872 1.00 0.00 H new ATOM 0 HB2 SER A 58 14.493 0.743 -3.564 1.00 0.00 H new ATOM 0 HB3 SER A 58 13.428 2.099 -3.249 1.00 0.00 H new ATOM 0 HG SER A 58 14.226 2.173 -1.079 1.00 0.00 H new ATOM 925 N GLY A 59 13.906 -1.287 -0.732 1.00 0.00 N ATOM 926 CA GLY A 59 14.282 -1.797 0.616 1.00 0.00 C ATOM 927 C GLY A 59 13.905 -3.275 0.732 1.00 0.00 C ATOM 928 O GLY A 59 12.759 -3.618 0.942 1.00 0.00 O ATOM 0 H GLY A 59 14.242 -1.845 -1.517 1.00 0.00 H new ATOM 0 HA2 GLY A 59 15.353 -1.671 0.777 1.00 0.00 H new ATOM 0 HA3 GLY A 59 13.773 -1.220 1.388 1.00 0.00 H new ATOM 932 N ARG A 60 14.862 -4.154 0.599 1.00 0.00 N ATOM 933 CA ARG A 60 14.556 -5.611 0.707 1.00 0.00 C ATOM 934 C ARG A 60 14.209 -5.966 2.154 1.00 0.00 C ATOM 935 O ARG A 60 15.075 -6.218 2.967 1.00 0.00 O ATOM 936 CB ARG A 60 15.840 -6.319 0.274 1.00 0.00 C ATOM 937 CG ARG A 60 16.216 -5.876 -1.140 1.00 0.00 C ATOM 938 CD ARG A 60 15.059 -6.181 -2.095 1.00 0.00 C ATOM 939 NE ARG A 60 15.697 -6.809 -3.286 1.00 0.00 N ATOM 940 CZ ARG A 60 15.292 -6.492 -4.485 1.00 0.00 C ATOM 941 NH1 ARG A 60 15.792 -5.447 -5.087 1.00 0.00 N ATOM 942 NH2 ARG A 60 14.388 -7.219 -5.084 1.00 0.00 N ATOM 0 H ARG A 60 15.840 -3.927 0.421 1.00 0.00 H new ATOM 0 HA ARG A 60 13.705 -5.903 0.093 1.00 0.00 H new ATOM 0 HB2 ARG A 60 16.648 -6.085 0.967 1.00 0.00 H new ATOM 0 HB3 ARG A 60 15.699 -7.399 0.302 1.00 0.00 H new ATOM 0 HG2 ARG A 60 16.439 -4.809 -1.151 1.00 0.00 H new ATOM 0 HG3 ARG A 60 17.118 -6.394 -1.467 1.00 0.00 H new ATOM 0 HD2 ARG A 60 14.334 -6.853 -1.635 1.00 0.00 H new ATOM 0 HD3 ARG A 60 14.522 -5.272 -2.368 1.00 0.00 H new ATOM 0 HE ARG A 60 16.450 -7.486 -3.164 1.00 0.00 H new ATOM 0 HH11 ARG A 60 16.499 -4.879 -4.620 1.00 0.00 H new ATOM 0 HH12 ARG A 60 15.476 -5.199 -6.024 1.00 0.00 H new ATOM 0 HH21 ARG A 60 13.997 -8.036 -4.615 1.00 0.00 H new ATOM 0 HH22 ARG A 60 14.072 -6.970 -6.021 1.00 0.00 H new ATOM 956 N CYS A 61 12.947 -5.981 2.483 1.00 0.00 N ATOM 957 CA CYS A 61 12.541 -6.312 3.878 1.00 0.00 C ATOM 958 C CYS A 61 13.468 -5.609 4.873 1.00 0.00 C ATOM 959 O CYS A 61 14.473 -6.145 5.291 1.00 0.00 O ATOM 960 CB CYS A 61 12.683 -7.829 3.992 1.00 0.00 C ATOM 961 SG CYS A 61 12.293 -8.346 5.684 1.00 0.00 S ATOM 0 H CYS A 61 12.178 -5.778 1.845 1.00 0.00 H new ATOM 0 HA CYS A 61 11.525 -5.986 4.099 1.00 0.00 H new ATOM 0 HB2 CYS A 61 12.014 -8.322 3.286 1.00 0.00 H new ATOM 0 HB3 CYS A 61 13.698 -8.131 3.733 1.00 0.00 H new ATOM 966 N ARG A 62 13.130 -4.409 5.255 1.00 0.00 N ATOM 967 CA ARG A 62 13.980 -3.654 6.221 1.00 0.00 C ATOM 968 C ARG A 62 13.661 -4.063 7.664 1.00 0.00 C ATOM 969 O ARG A 62 13.845 -3.297 8.589 1.00 0.00 O ATOM 970 CB ARG A 62 13.603 -2.191 5.991 1.00 0.00 C ATOM 971 CG ARG A 62 14.817 -1.423 5.463 1.00 0.00 C ATOM 972 CD ARG A 62 14.468 -0.773 4.121 1.00 0.00 C ATOM 973 NE ARG A 62 13.121 -0.170 4.321 1.00 0.00 N ATOM 974 CZ ARG A 62 12.985 0.892 5.069 1.00 0.00 C ATOM 975 NH1 ARG A 62 13.859 1.859 4.999 1.00 0.00 N ATOM 976 NH2 ARG A 62 11.973 0.987 5.888 1.00 0.00 N ATOM 0 H ARG A 62 12.296 -3.915 4.938 1.00 0.00 H new ATOM 0 HA ARG A 62 15.043 -3.845 6.073 1.00 0.00 H new ATOM 0 HB2 ARG A 62 12.781 -2.125 5.279 1.00 0.00 H new ATOM 0 HB3 ARG A 62 13.255 -1.744 6.922 1.00 0.00 H new ATOM 0 HG2 ARG A 62 15.118 -0.660 6.181 1.00 0.00 H new ATOM 0 HG3 ARG A 62 15.664 -2.099 5.342 1.00 0.00 H new ATOM 0 HD2 ARG A 62 15.202 -0.016 3.847 1.00 0.00 H new ATOM 0 HD3 ARG A 62 14.455 -1.510 3.318 1.00 0.00 H new ATOM 0 HE ARG A 62 12.304 -0.587 3.874 1.00 0.00 H new ATOM 0 HH11 ARG A 62 14.650 1.786 4.359 1.00 0.00 H new ATOM 0 HH12 ARG A 62 13.751 2.688 5.584 1.00 0.00 H new ATOM 0 HH21 ARG A 62 11.289 0.232 5.943 1.00 0.00 H new ATOM 0 HH22 ARG A 62 11.866 1.816 6.473 1.00 0.00 H new ATOM 990 N ALA A 63 13.180 -5.259 7.867 1.00 0.00 N ATOM 991 CA ALA A 63 12.845 -5.704 9.251 1.00 0.00 C ATOM 992 C ALA A 63 11.655 -4.907 9.790 1.00 0.00 C ATOM 993 CB ALA A 63 14.099 -5.420 10.078 1.00 0.00 C ATOM 0 H ALA A 63 13.004 -5.948 7.135 1.00 0.00 H new ATOM 0 HA ALA A 63 12.565 -6.757 9.287 1.00 0.00 H new ATOM 0 HB1 ALA A 63 13.929 -5.722 11.112 1.00 0.00 H new ATOM 0 HB2 ALA A 63 14.939 -5.981 9.669 1.00 0.00 H new ATOM 0 HB3 ALA A 63 14.324 -4.354 10.044 1.00 0.00 H new