USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 301 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 60 GLN : amide:sc= 0.366 K(o=0.2,f=-21!) USER MOD Set 1.2: A 87 LYS NZ :NH3+ -148:sc= -0.167! (180deg=-1.89!) USER MOD Set 2.1: A 49 TYR OH : rot 150:sc= 0.626! USER MOD Set 2.2: A 71 LYS NZ :NH3+ 166:sc= 1.95! (180deg=1.01) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.035) USER MOD Single : A 54 MET CE :methyl 164:sc= 0 (180deg=-0.262) USER MOD Single : A 65 LYS NZ :NH3+ -159:sc= 1.41! (180deg=0.438!) USER MOD Single : A 79 THR OG1 : rot -52:sc= -2.37! USER MOD Single : A 80 SER OG : rot 180:sc= -0.118 USER MOD Single : A 82 ASN : amide:sc= -2.6! C(o=-2.6!,f=-6.6!) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 49 2.822 -3.847 -15.360 1.00 4.14 N ATOM 2 CA TYR A 49 2.452 -3.346 -13.995 1.00 3.83 C ATOM 3 C TYR A 49 3.727 -3.112 -13.169 1.00 3.21 C ATOM 4 O TYR A 49 4.675 -3.870 -13.256 1.00 3.59 O ATOM 5 CB TYR A 49 1.558 -4.386 -13.292 1.00 4.47 C ATOM 6 CG TYR A 49 1.386 -4.024 -11.832 1.00 5.32 C ATOM 7 CD1 TYR A 49 0.517 -2.990 -11.460 1.00 6.14 C ATOM 8 CD2 TYR A 49 2.101 -4.723 -10.850 1.00 5.67 C ATOM 9 CE1 TYR A 49 0.363 -2.658 -10.107 1.00 7.17 C ATOM 10 CE2 TYR A 49 1.943 -4.390 -9.499 1.00 6.75 C ATOM 11 CZ TYR A 49 1.075 -3.358 -9.129 1.00 7.45 C ATOM 12 OH TYR A 49 0.924 -3.022 -7.795 1.00 8.63 O ATOM 0 HA TYR A 49 1.908 -2.406 -14.087 1.00 3.83 H new ATOM 0 HB2 TYR A 49 0.585 -4.430 -13.781 1.00 4.47 H new ATOM 0 HB3 TYR A 49 2.003 -5.377 -13.379 1.00 4.47 H new ATOM 0 HD1 TYR A 49 -0.034 -2.449 -12.215 1.00 6.14 H new ATOM 0 HD2 TYR A 49 2.774 -5.518 -11.135 1.00 5.67 H new ATOM 0 HE1 TYR A 49 -0.306 -1.861 -9.820 1.00 7.17 H new ATOM 0 HE2 TYR A 49 2.492 -4.931 -8.742 1.00 6.75 H new ATOM 0 HH TYR A 49 1.065 -3.817 -7.239 1.00 8.63 H new ATOM 24 N GLY A 50 3.750 -2.073 -12.365 1.00 2.70 N ATOM 25 CA GLY A 50 4.956 -1.792 -11.523 1.00 2.43 C ATOM 26 C GLY A 50 4.854 -2.595 -10.226 1.00 2.14 C ATOM 27 O GLY A 50 4.304 -2.128 -9.238 1.00 2.79 O ATOM 0 H GLY A 50 2.984 -1.408 -12.257 1.00 2.70 H new ATOM 0 HA2 GLY A 50 5.864 -2.062 -12.063 1.00 2.43 H new ATOM 0 HA3 GLY A 50 5.021 -0.727 -11.302 1.00 2.43 H new ATOM 31 N GLN A 51 5.364 -3.802 -10.224 1.00 1.74 N ATOM 32 CA GLN A 51 5.289 -4.654 -8.998 1.00 1.63 C ATOM 33 C GLN A 51 6.443 -4.324 -8.043 1.00 1.31 C ATOM 34 O GLN A 51 7.588 -4.194 -8.441 1.00 1.69 O ATOM 35 CB GLN A 51 5.344 -6.137 -9.395 1.00 2.04 C ATOM 36 CG GLN A 51 6.755 -6.513 -9.873 1.00 2.04 C ATOM 37 CD GLN A 51 6.659 -7.328 -11.163 1.00 2.88 C ATOM 38 OE1 GLN A 51 6.241 -6.824 -12.180 1.00 3.50 O ATOM 39 NE2 GLN A 51 7.029 -8.576 -11.167 1.00 3.42 N ATOM 0 H GLN A 51 5.830 -4.235 -11.021 1.00 1.74 H new ATOM 0 HA GLN A 51 4.348 -4.452 -8.486 1.00 1.63 H new ATOM 0 HB2 GLN A 51 5.064 -6.758 -8.544 1.00 2.04 H new ATOM 0 HB3 GLN A 51 4.621 -6.335 -10.186 1.00 2.04 H new ATOM 0 HG2 GLN A 51 7.344 -5.612 -10.043 1.00 2.04 H new ATOM 0 HG3 GLN A 51 7.269 -7.090 -9.104 1.00 2.04 H new ATOM 0 HE21 GLN A 51 7.382 -9.006 -10.312 1.00 3.42 H new ATOM 0 HE22 GLN A 51 6.966 -9.124 -12.025 1.00 3.42 H new ATOM 48 N VAL A 52 6.134 -4.206 -6.781 1.00 1.27 N ATOM 49 CA VAL A 52 7.178 -3.905 -5.755 1.00 1.07 C ATOM 50 C VAL A 52 7.159 -5.052 -4.714 1.00 0.87 C ATOM 51 O VAL A 52 6.391 -5.989 -4.866 1.00 0.81 O ATOM 52 CB VAL A 52 6.868 -2.532 -5.123 1.00 1.21 C ATOM 53 CG1 VAL A 52 6.599 -1.508 -6.227 1.00 1.83 C ATOM 54 CG2 VAL A 52 5.633 -2.625 -4.230 1.00 1.44 C ATOM 0 H VAL A 52 5.189 -4.307 -6.410 1.00 1.27 H new ATOM 0 HA VAL A 52 8.177 -3.848 -6.188 1.00 1.07 H new ATOM 0 HB VAL A 52 7.726 -2.224 -4.525 1.00 1.21 H new ATOM 0 HG11 VAL A 52 6.380 -0.539 -5.779 1.00 1.83 H new ATOM 0 HG12 VAL A 52 7.478 -1.422 -6.866 1.00 1.83 H new ATOM 0 HG13 VAL A 52 5.747 -1.832 -6.824 1.00 1.83 H new ATOM 0 HG21 VAL A 52 5.427 -1.649 -3.791 1.00 1.44 H new ATOM 0 HG22 VAL A 52 4.777 -2.944 -4.825 1.00 1.44 H new ATOM 0 HG23 VAL A 52 5.812 -3.349 -3.435 1.00 1.44 H new ATOM 64 N PRO A 53 7.996 -4.983 -3.694 1.00 0.82 N ATOM 65 CA PRO A 53 8.063 -6.043 -2.654 1.00 0.70 C ATOM 66 C PRO A 53 6.671 -6.292 -2.060 1.00 0.58 C ATOM 67 O PRO A 53 5.945 -5.363 -1.739 1.00 0.86 O ATOM 68 CB PRO A 53 9.045 -5.538 -1.592 1.00 0.77 C ATOM 69 CG PRO A 53 9.556 -4.160 -2.056 1.00 0.92 C ATOM 70 CD PRO A 53 8.941 -3.871 -3.432 1.00 0.95 C ATOM 0 HA PRO A 53 8.400 -6.994 -3.066 1.00 0.70 H new ATOM 0 HB2 PRO A 53 8.554 -5.459 -0.622 1.00 0.77 H new ATOM 0 HB3 PRO A 53 9.874 -6.235 -1.474 1.00 0.77 H new ATOM 0 HG2 PRO A 53 9.273 -3.387 -1.341 1.00 0.92 H new ATOM 0 HG3 PRO A 53 10.644 -4.156 -2.116 1.00 0.92 H new ATOM 0 HD2 PRO A 53 8.425 -2.911 -3.436 1.00 0.95 H new ATOM 0 HD3 PRO A 53 9.711 -3.823 -4.202 1.00 0.95 H new ATOM 78 N MET A 54 6.292 -7.542 -1.929 1.00 0.55 N ATOM 79 CA MET A 54 4.942 -7.875 -1.376 1.00 0.55 C ATOM 80 C MET A 54 4.834 -7.410 0.085 1.00 0.50 C ATOM 81 O MET A 54 5.683 -7.690 0.909 1.00 0.70 O ATOM 82 CB MET A 54 4.708 -9.389 -1.455 1.00 0.79 C ATOM 83 CG MET A 54 3.201 -9.671 -1.446 1.00 1.38 C ATOM 84 SD MET A 54 2.866 -11.222 -2.317 1.00 1.55 S ATOM 85 CE MET A 54 1.939 -10.506 -3.697 1.00 1.49 C ATOM 0 H MET A 54 6.863 -8.348 -2.183 1.00 0.55 H new ATOM 0 HA MET A 54 4.184 -7.360 -1.967 1.00 0.55 H new ATOM 0 HB2 MET A 54 5.159 -9.791 -2.362 1.00 0.79 H new ATOM 0 HB3 MET A 54 5.188 -9.887 -0.612 1.00 0.79 H new ATOM 0 HG2 MET A 54 2.839 -9.733 -0.420 1.00 1.38 H new ATOM 0 HG3 MET A 54 2.665 -8.851 -1.924 1.00 1.38 H new ATOM 0 HE1 MET A 54 1.872 -11.233 -4.506 1.00 1.49 H new ATOM 0 HE2 MET A 54 0.936 -10.241 -3.363 1.00 1.49 H new ATOM 0 HE3 MET A 54 2.450 -9.612 -4.054 1.00 1.49 H new ATOM 95 N CYS A 55 3.779 -6.702 0.392 1.00 0.45 N ATOM 96 CA CYS A 55 3.558 -6.191 1.785 1.00 0.58 C ATOM 97 C CYS A 55 2.750 -7.207 2.604 1.00 0.60 C ATOM 98 O CYS A 55 2.268 -8.198 2.085 1.00 1.19 O ATOM 99 CB CYS A 55 2.763 -4.885 1.717 1.00 0.78 C ATOM 100 SG CYS A 55 3.545 -3.648 2.775 1.00 1.09 S ATOM 0 H CYS A 55 3.047 -6.450 -0.272 1.00 0.45 H new ATOM 0 HA CYS A 55 4.526 -6.030 2.259 1.00 0.58 H new ATOM 0 HB2 CYS A 55 2.721 -4.525 0.689 1.00 0.78 H new ATOM 0 HB3 CYS A 55 1.735 -5.055 2.037 1.00 0.78 H new ATOM 105 N ASP A 56 2.575 -6.947 3.879 1.00 0.57 N ATOM 106 CA ASP A 56 1.771 -7.873 4.733 1.00 0.53 C ATOM 107 C ASP A 56 0.311 -7.374 4.784 1.00 0.49 C ATOM 108 O ASP A 56 -0.086 -6.508 4.018 1.00 0.52 O ATOM 109 CB ASP A 56 2.374 -7.912 6.143 1.00 0.61 C ATOM 110 CG ASP A 56 2.186 -9.305 6.744 1.00 1.16 C ATOM 111 OD1 ASP A 56 1.060 -9.628 7.092 1.00 1.73 O ATOM 112 OD2 ASP A 56 3.166 -10.022 6.847 1.00 1.69 O ATOM 0 H ASP A 56 2.955 -6.133 4.363 1.00 0.57 H new ATOM 0 HA ASP A 56 1.787 -8.880 4.315 1.00 0.53 H new ATOM 0 HB2 ASP A 56 3.434 -7.663 6.103 1.00 0.61 H new ATOM 0 HB3 ASP A 56 1.894 -7.165 6.775 1.00 0.61 H new ATOM 117 N ALA A 57 -0.493 -7.919 5.667 1.00 0.52 N ATOM 118 CA ALA A 57 -1.923 -7.489 5.759 1.00 0.57 C ATOM 119 C ALA A 57 -2.030 -6.127 6.466 1.00 0.59 C ATOM 120 O ALA A 57 -2.459 -5.149 5.876 1.00 1.25 O ATOM 121 CB ALA A 57 -2.720 -8.544 6.537 1.00 0.71 C ATOM 0 H ALA A 57 -0.218 -8.645 6.329 1.00 0.52 H new ATOM 0 HA ALA A 57 -2.331 -7.389 4.753 1.00 0.57 H new ATOM 0 HB1 ALA A 57 -3.763 -8.234 6.606 1.00 0.71 H new ATOM 0 HB2 ALA A 57 -2.659 -9.501 6.019 1.00 0.71 H new ATOM 0 HB3 ALA A 57 -2.305 -8.647 7.540 1.00 0.71 H new ATOM 127 N GLY A 58 -1.649 -6.054 7.721 1.00 0.59 N ATOM 128 CA GLY A 58 -1.739 -4.757 8.470 1.00 0.62 C ATOM 129 C GLY A 58 -0.504 -3.892 8.203 1.00 0.58 C ATOM 130 O GLY A 58 0.177 -3.481 9.124 1.00 1.09 O ATOM 0 H GLY A 58 -1.279 -6.837 8.260 1.00 0.59 H new ATOM 0 HA2 GLY A 58 -2.638 -4.219 8.169 1.00 0.62 H new ATOM 0 HA3 GLY A 58 -1.828 -4.954 9.538 1.00 0.62 H new ATOM 134 N GLU A 59 -0.212 -3.604 6.957 1.00 0.51 N ATOM 135 CA GLU A 59 0.980 -2.757 6.634 1.00 0.42 C ATOM 136 C GLU A 59 0.595 -1.640 5.651 1.00 0.36 C ATOM 137 O GLU A 59 -0.455 -1.672 5.032 1.00 0.45 O ATOM 138 CB GLU A 59 2.073 -3.633 6.009 1.00 0.44 C ATOM 139 CG GLU A 59 3.328 -3.596 6.893 1.00 0.77 C ATOM 140 CD GLU A 59 4.002 -2.224 6.788 1.00 1.06 C ATOM 141 OE1 GLU A 59 3.478 -1.281 7.364 1.00 1.53 O ATOM 142 OE2 GLU A 59 5.026 -2.138 6.130 1.00 1.87 O ATOM 0 H GLU A 59 -0.748 -3.919 6.149 1.00 0.51 H new ATOM 0 HA GLU A 59 1.349 -2.303 7.554 1.00 0.42 H new ATOM 0 HB2 GLU A 59 1.718 -4.658 5.907 1.00 0.44 H new ATOM 0 HB3 GLU A 59 2.311 -3.276 5.007 1.00 0.44 H new ATOM 0 HG2 GLU A 59 3.059 -3.800 7.929 1.00 0.77 H new ATOM 0 HG3 GLU A 59 4.023 -4.377 6.585 1.00 0.77 H new ATOM 149 N GLN A 60 1.443 -0.651 5.505 1.00 0.36 N ATOM 150 CA GLN A 60 1.141 0.469 4.563 1.00 0.37 C ATOM 151 C GLN A 60 1.705 0.135 3.173 1.00 0.34 C ATOM 152 O GLN A 60 2.901 0.175 2.950 1.00 0.38 O ATOM 153 CB GLN A 60 1.764 1.769 5.092 1.00 0.43 C ATOM 154 CG GLN A 60 1.028 2.975 4.490 1.00 0.53 C ATOM 155 CD GLN A 60 0.557 3.916 5.603 1.00 0.81 C ATOM 156 OE1 GLN A 60 -0.255 3.542 6.433 1.00 1.43 O ATOM 157 NE2 GLN A 60 1.020 5.132 5.652 1.00 0.95 N ATOM 0 H GLN A 60 2.332 -0.572 5.999 1.00 0.36 H new ATOM 0 HA GLN A 60 0.062 0.602 4.485 1.00 0.37 H new ATOM 0 HB2 GLN A 60 1.701 1.798 6.180 1.00 0.43 H new ATOM 0 HB3 GLN A 60 2.822 1.809 4.832 1.00 0.43 H new ATOM 0 HG2 GLN A 60 1.688 3.509 3.807 1.00 0.53 H new ATOM 0 HG3 GLN A 60 0.173 2.634 3.906 1.00 0.53 H new ATOM 0 HE21 GLN A 60 1.699 5.447 4.959 1.00 0.95 H new ATOM 0 HE22 GLN A 60 0.704 5.769 6.383 1.00 0.95 H new ATOM 166 N CYS A 61 0.848 -0.203 2.237 1.00 0.33 N ATOM 167 CA CYS A 61 1.329 -0.550 0.854 1.00 0.35 C ATOM 168 C CYS A 61 1.428 0.703 -0.034 1.00 0.33 C ATOM 169 O CYS A 61 1.951 0.645 -1.136 1.00 0.33 O ATOM 170 CB CYS A 61 0.368 -1.557 0.205 1.00 0.44 C ATOM 171 SG CYS A 61 -1.351 -1.047 0.482 1.00 0.49 S ATOM 0 H CYS A 61 -0.162 -0.254 2.368 1.00 0.33 H new ATOM 0 HA CYS A 61 2.323 -0.989 0.945 1.00 0.35 H new ATOM 0 HB2 CYS A 61 0.568 -1.624 -0.864 1.00 0.44 H new ATOM 0 HB3 CYS A 61 0.533 -2.550 0.623 1.00 0.44 H new ATOM 176 N ALA A 62 0.947 1.829 0.435 1.00 0.33 N ATOM 177 CA ALA A 62 1.007 3.092 -0.370 1.00 0.34 C ATOM 178 C ALA A 62 0.692 4.298 0.538 1.00 0.38 C ATOM 179 O ALA A 62 -0.026 4.171 1.511 1.00 0.45 O ATOM 180 CB ALA A 62 -0.024 3.016 -1.501 1.00 0.35 C ATOM 0 H ALA A 62 0.510 1.929 1.351 1.00 0.33 H new ATOM 0 HA ALA A 62 2.005 3.212 -0.792 1.00 0.34 H new ATOM 0 HB1 ALA A 62 0.014 3.932 -2.091 1.00 0.35 H new ATOM 0 HB2 ALA A 62 0.200 2.163 -2.141 1.00 0.35 H new ATOM 0 HB3 ALA A 62 -1.021 2.899 -1.077 1.00 0.35 H new ATOM 186 N VAL A 63 1.232 5.461 0.237 1.00 0.39 N ATOM 187 CA VAL A 63 0.968 6.670 1.095 1.00 0.42 C ATOM 188 C VAL A 63 0.077 7.688 0.350 1.00 0.26 C ATOM 189 O VAL A 63 0.276 7.971 -0.822 1.00 0.50 O ATOM 190 CB VAL A 63 2.303 7.331 1.487 1.00 0.58 C ATOM 191 CG1 VAL A 63 3.220 6.295 2.145 1.00 0.99 C ATOM 192 CG2 VAL A 63 2.999 7.891 0.242 1.00 0.59 C ATOM 0 H VAL A 63 1.843 5.626 -0.563 1.00 0.39 H new ATOM 0 HA VAL A 63 0.443 6.348 1.995 1.00 0.42 H new ATOM 0 HB VAL A 63 2.099 8.142 2.186 1.00 0.58 H new ATOM 0 HG11 VAL A 63 4.163 6.767 2.421 1.00 0.99 H new ATOM 0 HG12 VAL A 63 2.738 5.898 3.038 1.00 0.99 H new ATOM 0 HG13 VAL A 63 3.412 5.482 1.445 1.00 0.99 H new ATOM 0 HG21 VAL A 63 3.942 8.356 0.530 1.00 0.59 H new ATOM 0 HG22 VAL A 63 3.194 7.081 -0.461 1.00 0.59 H new ATOM 0 HG23 VAL A 63 2.357 8.635 -0.230 1.00 0.59 H new ATOM 202 N ARG A 64 -0.905 8.239 1.033 1.00 0.45 N ATOM 203 CA ARG A 64 -1.825 9.238 0.395 1.00 0.39 C ATOM 204 C ARG A 64 -1.420 10.668 0.807 1.00 0.39 C ATOM 205 O ARG A 64 -1.698 11.111 1.911 1.00 0.59 O ATOM 206 CB ARG A 64 -3.269 8.952 0.847 1.00 0.61 C ATOM 207 CG ARG A 64 -4.202 10.094 0.409 1.00 1.33 C ATOM 208 CD ARG A 64 -5.006 10.601 1.613 1.00 1.68 C ATOM 209 NE ARG A 64 -4.142 11.481 2.460 1.00 2.30 N ATOM 210 CZ ARG A 64 -4.676 12.392 3.214 1.00 2.84 C ATOM 211 NH1 ARG A 64 -5.014 13.534 2.703 1.00 3.11 N ATOM 212 NH2 ARG A 64 -4.872 12.156 4.475 1.00 3.58 N ATOM 0 H ARG A 64 -1.108 8.037 2.012 1.00 0.45 H new ATOM 0 HA ARG A 64 -1.757 9.155 -0.690 1.00 0.39 H new ATOM 0 HB2 ARG A 64 -3.611 8.010 0.419 1.00 0.61 H new ATOM 0 HB3 ARG A 64 -3.303 8.841 1.931 1.00 0.61 H new ATOM 0 HG2 ARG A 64 -3.618 10.909 -0.019 1.00 1.33 H new ATOM 0 HG3 ARG A 64 -4.879 9.744 -0.370 1.00 1.33 H new ATOM 0 HD2 ARG A 64 -5.881 11.154 1.272 1.00 1.68 H new ATOM 0 HD3 ARG A 64 -5.370 9.758 2.200 1.00 1.68 H new ATOM 0 HE ARG A 64 -3.129 11.364 2.445 1.00 2.30 H new ATOM 0 HH11 ARG A 64 -4.860 13.714 1.711 1.00 3.11 H new ATOM 0 HH12 ARG A 64 -5.434 14.252 3.293 1.00 3.11 H new ATOM 0 HH21 ARG A 64 -4.606 11.255 4.873 1.00 3.58 H new ATOM 0 HH22 ARG A 64 -5.292 12.872 5.069 1.00 3.58 H new ATOM 226 N LYS A 65 -0.782 11.394 -0.080 1.00 0.48 N ATOM 227 CA LYS A 65 -0.365 12.800 0.242 1.00 0.63 C ATOM 228 C LYS A 65 -0.447 13.666 -1.026 1.00 0.86 C ATOM 229 O LYS A 65 0.108 13.326 -2.060 1.00 1.70 O ATOM 230 CB LYS A 65 1.073 12.834 0.803 1.00 0.76 C ATOM 231 CG LYS A 65 1.859 11.573 0.406 1.00 0.86 C ATOM 232 CD LYS A 65 2.619 11.827 -0.901 1.00 1.05 C ATOM 233 CE LYS A 65 2.126 10.863 -1.982 1.00 1.83 C ATOM 234 NZ LYS A 65 1.452 11.635 -3.065 1.00 2.47 N ATOM 0 H LYS A 65 -0.531 11.075 -1.016 1.00 0.48 H new ATOM 0 HA LYS A 65 -1.040 13.195 1.002 1.00 0.63 H new ATOM 0 HB2 LYS A 65 1.590 13.719 0.431 1.00 0.76 H new ATOM 0 HB3 LYS A 65 1.040 12.917 1.889 1.00 0.76 H new ATOM 0 HG2 LYS A 65 2.558 11.304 1.198 1.00 0.86 H new ATOM 0 HG3 LYS A 65 1.177 10.731 0.284 1.00 0.86 H new ATOM 0 HD2 LYS A 65 2.471 12.857 -1.224 1.00 1.05 H new ATOM 0 HD3 LYS A 65 3.689 11.694 -0.742 1.00 1.05 H new ATOM 0 HE2 LYS A 65 2.964 10.298 -2.391 1.00 1.83 H new ATOM 0 HE3 LYS A 65 1.434 10.140 -1.551 1.00 1.83 H new ATOM 0 HZ1 LYS A 65 0.821 11.004 -3.600 1.00 2.47 H new ATOM 0 HZ2 LYS A 65 0.895 12.407 -2.646 1.00 2.47 H new ATOM 0 HZ3 LYS A 65 2.169 12.033 -3.705 1.00 2.47 H new ATOM 248 N GLY A 66 -1.139 14.778 -0.957 1.00 1.04 N ATOM 249 CA GLY A 66 -1.270 15.671 -2.154 1.00 1.27 C ATOM 250 C GLY A 66 -2.401 15.165 -3.054 1.00 1.25 C ATOM 251 O GLY A 66 -3.507 15.669 -3.013 1.00 1.76 O ATOM 0 H GLY A 66 -1.621 15.107 -0.120 1.00 1.04 H new ATOM 0 HA2 GLY A 66 -1.475 16.693 -1.836 1.00 1.27 H new ATOM 0 HA3 GLY A 66 -0.332 15.691 -2.709 1.00 1.27 H new ATOM 255 N ALA A 67 -2.129 14.168 -3.860 1.00 1.22 N ATOM 256 CA ALA A 67 -3.182 13.611 -4.767 1.00 1.42 C ATOM 257 C ALA A 67 -2.827 12.166 -5.156 1.00 0.91 C ATOM 258 O ALA A 67 -3.555 11.240 -4.849 1.00 1.34 O ATOM 259 CB ALA A 67 -3.283 14.481 -6.026 1.00 2.07 C ATOM 0 H ALA A 67 -1.218 13.714 -3.929 1.00 1.22 H new ATOM 0 HA ALA A 67 -4.141 13.611 -4.250 1.00 1.42 H new ATOM 0 HB1 ALA A 67 -4.049 14.077 -6.687 1.00 2.07 H new ATOM 0 HB2 ALA A 67 -3.548 15.500 -5.744 1.00 2.07 H new ATOM 0 HB3 ALA A 67 -2.323 14.486 -6.543 1.00 2.07 H new ATOM 265 N ARG A 68 -1.712 11.971 -5.825 1.00 0.53 N ATOM 266 CA ARG A 68 -1.304 10.589 -6.234 1.00 0.80 C ATOM 267 C ARG A 68 -0.894 9.774 -4.997 1.00 0.71 C ATOM 268 O ARG A 68 -0.179 10.254 -4.129 1.00 1.00 O ATOM 269 CB ARG A 68 -0.124 10.671 -7.224 1.00 1.38 C ATOM 270 CG ARG A 68 0.848 9.503 -6.990 1.00 1.89 C ATOM 271 CD ARG A 68 1.548 9.132 -8.294 1.00 2.64 C ATOM 272 NE ARG A 68 2.031 7.720 -8.196 1.00 3.11 N ATOM 273 CZ ARG A 68 1.222 6.729 -8.418 1.00 3.73 C ATOM 274 NH1 ARG A 68 0.965 6.368 -9.635 1.00 4.43 N ATOM 275 NH2 ARG A 68 0.671 6.106 -7.424 1.00 3.93 N ATOM 0 H ARG A 68 -1.068 12.711 -6.105 1.00 0.53 H new ATOM 0 HA ARG A 68 -2.146 10.095 -6.718 1.00 0.80 H new ATOM 0 HB2 ARG A 68 -0.496 10.644 -8.248 1.00 1.38 H new ATOM 0 HB3 ARG A 68 0.399 11.619 -7.100 1.00 1.38 H new ATOM 0 HG2 ARG A 68 1.587 9.780 -6.238 1.00 1.89 H new ATOM 0 HG3 ARG A 68 0.306 8.641 -6.602 1.00 1.89 H new ATOM 0 HD2 ARG A 68 0.862 9.239 -9.134 1.00 2.64 H new ATOM 0 HD3 ARG A 68 2.385 9.805 -8.478 1.00 2.64 H new ATOM 0 HE ARG A 68 3.004 7.534 -7.953 1.00 3.11 H new ATOM 0 HH11 ARG A 68 1.398 6.862 -10.416 1.00 4.43 H new ATOM 0 HH12 ARG A 68 0.330 5.590 -9.813 1.00 4.43 H new ATOM 0 HH21 ARG A 68 0.873 6.394 -6.467 1.00 3.93 H new ATOM 0 HH22 ARG A 68 0.036 5.328 -7.599 1.00 3.93 H new ATOM 289 N ILE A 69 -1.322 8.538 -4.931 1.00 0.51 N ATOM 290 CA ILE A 69 -0.949 7.666 -3.776 1.00 0.43 C ATOM 291 C ILE A 69 0.474 7.129 -4.002 1.00 0.46 C ATOM 292 O ILE A 69 0.799 6.637 -5.071 1.00 0.60 O ATOM 293 CB ILE A 69 -1.942 6.497 -3.673 1.00 0.47 C ATOM 294 CG1 ILE A 69 -3.376 7.039 -3.569 1.00 0.50 C ATOM 295 CG2 ILE A 69 -1.625 5.655 -2.433 1.00 0.49 C ATOM 296 CD1 ILE A 69 -3.570 7.754 -2.229 1.00 0.52 C ATOM 0 H ILE A 69 -1.916 8.094 -5.631 1.00 0.51 H new ATOM 0 HA ILE A 69 -0.982 8.238 -2.849 1.00 0.43 H new ATOM 0 HB ILE A 69 -1.853 5.877 -4.565 1.00 0.47 H new ATOM 0 HG12 ILE A 69 -3.573 7.728 -4.390 1.00 0.50 H new ATOM 0 HG13 ILE A 69 -4.090 6.221 -3.661 1.00 0.50 H new ATOM 0 HG21 ILE A 69 -2.332 4.828 -2.365 1.00 0.49 H new ATOM 0 HG22 ILE A 69 -0.612 5.261 -2.510 1.00 0.49 H new ATOM 0 HG23 ILE A 69 -1.706 6.276 -1.541 1.00 0.49 H new ATOM 0 HD11 ILE A 69 -4.589 8.135 -2.164 1.00 0.52 H new ATOM 0 HD12 ILE A 69 -3.392 7.053 -1.413 1.00 0.52 H new ATOM 0 HD13 ILE A 69 -2.867 8.584 -2.154 1.00 0.52 H new ATOM 308 N GLY A 70 1.323 7.226 -3.010 1.00 0.44 N ATOM 309 CA GLY A 70 2.729 6.727 -3.160 1.00 0.52 C ATOM 310 C GLY A 70 2.786 5.244 -2.799 1.00 0.56 C ATOM 311 O GLY A 70 2.824 4.897 -1.639 1.00 1.02 O ATOM 0 H GLY A 70 1.105 7.630 -2.099 1.00 0.44 H new ATOM 0 HA2 GLY A 70 3.071 6.876 -4.184 1.00 0.52 H new ATOM 0 HA3 GLY A 70 3.398 7.295 -2.514 1.00 0.52 H new ATOM 315 N LYS A 71 2.789 4.369 -3.778 1.00 0.40 N ATOM 316 CA LYS A 71 2.845 2.898 -3.480 1.00 0.38 C ATOM 317 C LYS A 71 4.207 2.537 -2.866 1.00 0.36 C ATOM 318 O LYS A 71 5.228 3.108 -3.208 1.00 0.45 O ATOM 319 CB LYS A 71 2.633 2.096 -4.768 1.00 0.50 C ATOM 320 CG LYS A 71 2.753 0.599 -4.457 1.00 0.69 C ATOM 321 CD LYS A 71 2.172 -0.219 -5.613 1.00 1.07 C ATOM 322 CE LYS A 71 3.290 -0.573 -6.599 1.00 0.98 C ATOM 323 NZ LYS A 71 3.003 -1.890 -7.242 1.00 1.81 N ATOM 0 H LYS A 71 2.755 4.608 -4.769 1.00 0.40 H new ATOM 0 HA LYS A 71 2.056 2.652 -2.769 1.00 0.38 H new ATOM 0 HB2 LYS A 71 1.652 2.314 -5.189 1.00 0.50 H new ATOM 0 HB3 LYS A 71 3.372 2.384 -5.516 1.00 0.50 H new ATOM 0 HG2 LYS A 71 3.799 0.333 -4.301 1.00 0.69 H new ATOM 0 HG3 LYS A 71 2.224 0.367 -3.533 1.00 0.69 H new ATOM 0 HD2 LYS A 71 1.707 -1.128 -5.232 1.00 1.07 H new ATOM 0 HD3 LYS A 71 1.392 0.350 -6.119 1.00 1.07 H new ATOM 0 HE2 LYS A 71 3.374 0.202 -7.360 1.00 0.98 H new ATOM 0 HE3 LYS A 71 4.247 -0.614 -6.078 1.00 0.98 H new ATOM 0 HZ1 LYS A 71 3.623 -2.016 -8.068 1.00 1.81 H new ATOM 0 HZ2 LYS A 71 3.177 -2.655 -6.559 1.00 1.81 H new ATOM 0 HZ3 LYS A 71 2.009 -1.918 -7.548 1.00 1.81 H new ATOM 337 N LEU A 72 4.217 1.589 -1.962 1.00 0.34 N ATOM 338 CA LEU A 72 5.497 1.170 -1.306 1.00 0.38 C ATOM 339 C LEU A 72 5.691 -0.342 -1.479 1.00 0.38 C ATOM 340 O LEU A 72 6.693 -0.793 -2.004 1.00 0.61 O ATOM 341 CB LEU A 72 5.454 1.516 0.197 1.00 0.42 C ATOM 342 CG LEU A 72 4.509 2.699 0.446 1.00 0.39 C ATOM 343 CD1 LEU A 72 4.204 2.813 1.937 1.00 0.59 C ATOM 344 CD2 LEU A 72 5.174 3.990 -0.026 1.00 0.59 C ATOM 0 H LEU A 72 3.389 1.083 -1.648 1.00 0.34 H new ATOM 0 HA LEU A 72 6.328 1.700 -1.772 1.00 0.38 H new ATOM 0 HB2 LEU A 72 5.120 0.649 0.767 1.00 0.42 H new ATOM 0 HB3 LEU A 72 6.456 1.762 0.549 1.00 0.42 H new ATOM 0 HG LEU A 72 3.582 2.537 -0.104 1.00 0.39 H new ATOM 0 HD11 LEU A 72 3.533 3.655 2.108 1.00 0.59 H new ATOM 0 HD12 LEU A 72 3.730 1.895 2.283 1.00 0.59 H new ATOM 0 HD13 LEU A 72 5.132 2.971 2.487 1.00 0.59 H new ATOM 0 HD21 LEU A 72 4.503 4.831 0.151 1.00 0.59 H new ATOM 0 HD22 LEU A 72 6.102 4.144 0.525 1.00 0.59 H new ATOM 0 HD23 LEU A 72 5.393 3.918 -1.091 1.00 0.59 H new ATOM 356 N CYS A 73 4.732 -1.128 -1.043 1.00 0.42 N ATOM 357 CA CYS A 73 4.844 -2.617 -1.175 1.00 0.41 C ATOM 358 C CYS A 73 3.548 -3.183 -1.778 1.00 0.39 C ATOM 359 O CYS A 73 2.465 -2.684 -1.521 1.00 0.57 O ATOM 360 CB CYS A 73 5.093 -3.241 0.204 1.00 0.48 C ATOM 361 SG CYS A 73 4.241 -2.269 1.476 1.00 0.97 S ATOM 0 H CYS A 73 3.874 -0.800 -0.600 1.00 0.42 H new ATOM 0 HA CYS A 73 5.679 -2.858 -1.833 1.00 0.41 H new ATOM 0 HB2 CYS A 73 4.735 -4.270 0.218 1.00 0.48 H new ATOM 0 HB3 CYS A 73 6.162 -3.273 0.412 1.00 0.48 H new ATOM 366 N ASP A 74 3.648 -4.219 -2.579 1.00 0.34 N ATOM 367 CA ASP A 74 2.427 -4.811 -3.206 1.00 0.42 C ATOM 368 C ASP A 74 1.693 -5.688 -2.181 1.00 0.42 C ATOM 369 O ASP A 74 2.277 -6.549 -1.549 1.00 0.88 O ATOM 370 CB ASP A 74 2.834 -5.639 -4.431 1.00 0.52 C ATOM 371 CG ASP A 74 2.594 -4.819 -5.702 1.00 0.93 C ATOM 372 OD1 ASP A 74 3.502 -4.109 -6.116 1.00 1.43 O ATOM 373 OD2 ASP A 74 1.504 -4.899 -6.243 1.00 1.32 O ATOM 0 H ASP A 74 4.525 -4.679 -2.824 1.00 0.34 H new ATOM 0 HA ASP A 74 1.755 -4.015 -3.527 1.00 0.42 H new ATOM 0 HB2 ASP A 74 3.884 -5.921 -4.360 1.00 0.52 H new ATOM 0 HB3 ASP A 74 2.257 -6.563 -4.467 1.00 0.52 H new ATOM 378 N CYS A 75 0.421 -5.451 -2.002 1.00 0.54 N ATOM 379 CA CYS A 75 -0.377 -6.236 -1.004 1.00 0.58 C ATOM 380 C CYS A 75 -0.325 -7.742 -1.305 1.00 0.54 C ATOM 381 O CYS A 75 -0.218 -8.148 -2.450 1.00 0.54 O ATOM 382 CB CYS A 75 -1.828 -5.762 -1.046 1.00 0.76 C ATOM 383 SG CYS A 75 -1.947 -4.170 -0.203 1.00 0.85 S ATOM 0 H CYS A 75 -0.108 -4.741 -2.508 1.00 0.54 H new ATOM 0 HA CYS A 75 0.051 -6.073 -0.015 1.00 0.58 H new ATOM 0 HB2 CYS A 75 -2.164 -5.668 -2.079 1.00 0.76 H new ATOM 0 HB3 CYS A 75 -2.478 -6.493 -0.565 1.00 0.76 H new ATOM 388 N PRO A 76 -0.426 -8.527 -0.252 1.00 0.56 N ATOM 389 CA PRO A 76 -0.418 -10.011 -0.330 1.00 0.58 C ATOM 390 C PRO A 76 -1.539 -10.491 -1.269 1.00 0.51 C ATOM 391 O PRO A 76 -2.638 -9.953 -1.256 1.00 0.51 O ATOM 392 CB PRO A 76 -0.653 -10.509 1.103 1.00 0.64 C ATOM 393 CG PRO A 76 -0.792 -9.269 2.010 1.00 0.68 C ATOM 394 CD PRO A 76 -0.558 -8.029 1.141 1.00 0.63 C ATOM 0 HA PRO A 76 0.521 -10.395 -0.728 1.00 0.58 H new ATOM 0 HB2 PRO A 76 -1.553 -11.123 1.153 1.00 0.64 H new ATOM 0 HB3 PRO A 76 0.177 -11.133 1.433 1.00 0.64 H new ATOM 0 HG2 PRO A 76 -1.782 -9.236 2.464 1.00 0.68 H new ATOM 0 HG3 PRO A 76 -0.069 -9.308 2.824 1.00 0.68 H new ATOM 0 HD2 PRO A 76 -1.389 -7.329 1.228 1.00 0.63 H new ATOM 0 HD3 PRO A 76 0.341 -7.498 1.453 1.00 0.63 H new ATOM 402 N ARG A 77 -1.257 -11.486 -2.089 1.00 0.53 N ATOM 403 CA ARG A 77 -2.278 -12.013 -3.062 1.00 0.54 C ATOM 404 C ARG A 77 -3.673 -12.082 -2.413 1.00 0.49 C ATOM 405 O ARG A 77 -3.851 -12.614 -1.328 1.00 0.53 O ATOM 406 CB ARG A 77 -1.830 -13.401 -3.575 1.00 0.62 C ATOM 407 CG ARG A 77 -2.446 -14.535 -2.740 1.00 0.63 C ATOM 408 CD ARG A 77 -1.836 -14.538 -1.338 1.00 1.01 C ATOM 409 NE ARG A 77 -0.523 -15.248 -1.371 1.00 1.51 N ATOM 410 CZ ARG A 77 0.580 -14.589 -1.183 1.00 2.29 C ATOM 411 NH1 ARG A 77 0.779 -13.969 -0.064 1.00 3.18 N ATOM 412 NH2 ARG A 77 1.477 -14.551 -2.117 1.00 2.68 N ATOM 0 H ARG A 77 -0.354 -11.959 -2.125 1.00 0.53 H new ATOM 0 HA ARG A 77 -2.350 -11.331 -3.909 1.00 0.54 H new ATOM 0 HB2 ARG A 77 -2.122 -13.516 -4.619 1.00 0.62 H new ATOM 0 HB3 ARG A 77 -0.743 -13.470 -3.539 1.00 0.62 H new ATOM 0 HG2 ARG A 77 -3.526 -14.406 -2.676 1.00 0.63 H new ATOM 0 HG3 ARG A 77 -2.268 -15.494 -3.226 1.00 0.63 H new ATOM 0 HD2 ARG A 77 -1.700 -13.515 -0.986 1.00 1.01 H new ATOM 0 HD3 ARG A 77 -2.510 -15.030 -0.637 1.00 1.01 H new ATOM 0 HE ARG A 77 -0.492 -16.253 -1.542 1.00 1.51 H new ATOM 0 HH11 ARG A 77 0.070 -13.999 0.669 1.00 3.18 H new ATOM 0 HH12 ARG A 77 1.645 -13.451 0.085 1.00 3.18 H new ATOM 0 HH21 ARG A 77 1.316 -15.038 -2.999 1.00 2.68 H new ATOM 0 HH22 ARG A 77 2.344 -14.034 -1.971 1.00 2.68 H new ATOM 426 N GLY A 78 -4.661 -11.525 -3.071 1.00 0.55 N ATOM 427 CA GLY A 78 -6.050 -11.524 -2.513 1.00 0.62 C ATOM 428 C GLY A 78 -6.343 -10.165 -1.867 1.00 0.55 C ATOM 429 O GLY A 78 -7.416 -9.616 -2.026 1.00 0.60 O ATOM 0 H GLY A 78 -4.564 -11.068 -3.978 1.00 0.55 H new ATOM 0 HA2 GLY A 78 -6.771 -11.725 -3.305 1.00 0.62 H new ATOM 0 HA3 GLY A 78 -6.157 -12.319 -1.775 1.00 0.62 H new ATOM 433 N THR A 79 -5.391 -9.623 -1.142 1.00 0.49 N ATOM 434 CA THR A 79 -5.596 -8.293 -0.476 1.00 0.47 C ATOM 435 C THR A 79 -5.246 -7.152 -1.443 1.00 0.61 C ATOM 436 O THR A 79 -4.383 -7.283 -2.296 1.00 1.16 O ATOM 437 CB THR A 79 -4.705 -8.188 0.776 1.00 0.55 C ATOM 438 OG1 THR A 79 -3.340 -8.067 0.392 1.00 0.71 O ATOM 439 CG2 THR A 79 -4.874 -9.434 1.647 1.00 0.59 C ATOM 0 H THR A 79 -4.477 -10.046 -0.982 1.00 0.49 H new ATOM 0 HA THR A 79 -6.644 -8.210 -0.187 1.00 0.47 H new ATOM 0 HB THR A 79 -5.004 -7.306 1.343 1.00 0.55 H new ATOM 0 HG1 THR A 79 -3.109 -8.791 -0.226 1.00 0.71 H new ATOM 0 HG21 THR A 79 -4.240 -9.350 2.530 1.00 0.59 H new ATOM 0 HG22 THR A 79 -5.916 -9.524 1.956 1.00 0.59 H new ATOM 0 HG23 THR A 79 -4.587 -10.318 1.077 1.00 0.59 H new ATOM 447 N SER A 80 -5.910 -6.032 -1.303 1.00 0.38 N ATOM 448 CA SER A 80 -5.644 -4.859 -2.191 1.00 0.46 C ATOM 449 C SER A 80 -5.059 -3.699 -1.369 1.00 0.52 C ATOM 450 O SER A 80 -5.092 -3.703 -0.149 1.00 1.46 O ATOM 451 CB SER A 80 -6.963 -4.408 -2.824 1.00 0.57 C ATOM 452 OG SER A 80 -6.724 -3.307 -3.698 1.00 1.39 O ATOM 0 H SER A 80 -6.635 -5.879 -0.602 1.00 0.38 H new ATOM 0 HA SER A 80 -4.931 -5.145 -2.965 1.00 0.46 H new ATOM 0 HB2 SER A 80 -7.413 -5.233 -3.377 1.00 0.57 H new ATOM 0 HB3 SER A 80 -7.671 -4.121 -2.047 1.00 0.57 H new ATOM 0 HG SER A 80 -7.569 -3.021 -4.103 1.00 1.39 H new ATOM 458 N CYS A 81 -4.543 -2.694 -2.035 1.00 0.58 N ATOM 459 CA CYS A 81 -3.973 -1.517 -1.308 1.00 0.43 C ATOM 460 C CYS A 81 -5.096 -0.501 -1.063 1.00 0.41 C ATOM 461 O CYS A 81 -5.432 0.292 -1.927 1.00 0.52 O ATOM 462 CB CYS A 81 -2.857 -0.879 -2.149 1.00 0.54 C ATOM 463 SG CYS A 81 -1.797 0.142 -1.091 1.00 0.98 S ATOM 0 H CYS A 81 -4.492 -2.638 -3.052 1.00 0.58 H new ATOM 0 HA CYS A 81 -3.551 -1.835 -0.354 1.00 0.43 H new ATOM 0 HB2 CYS A 81 -2.264 -1.656 -2.632 1.00 0.54 H new ATOM 0 HB3 CYS A 81 -3.290 -0.269 -2.942 1.00 0.54 H new ATOM 468 N ASN A 82 -5.688 -0.532 0.107 1.00 0.37 N ATOM 469 CA ASN A 82 -6.804 0.416 0.424 1.00 0.50 C ATOM 470 C ASN A 82 -6.281 1.860 0.406 1.00 0.46 C ATOM 471 O ASN A 82 -5.907 2.404 1.421 1.00 0.44 O ATOM 472 CB ASN A 82 -7.375 0.072 1.805 1.00 0.60 C ATOM 473 CG ASN A 82 -8.853 -0.287 1.668 1.00 0.87 C ATOM 474 OD1 ASN A 82 -9.229 -1.421 1.853 1.00 1.57 O ATOM 475 ND2 ASN A 82 -9.713 0.638 1.351 1.00 1.30 N ATOM 0 H ASN A 82 -5.445 -1.176 0.860 1.00 0.37 H new ATOM 0 HA ASN A 82 -7.592 0.324 -0.324 1.00 0.50 H new ATOM 0 HB2 ASN A 82 -6.826 -0.763 2.240 1.00 0.60 H new ATOM 0 HB3 ASN A 82 -7.256 0.919 2.481 1.00 0.60 H new ATOM 0 HD21 ASN A 82 -10.702 0.405 1.259 1.00 1.30 H new ATOM 0 HD22 ASN A 82 -9.398 1.595 1.195 1.00 1.30 H new ATOM 482 N SER A 83 -6.246 2.472 -0.752 1.00 0.52 N ATOM 483 CA SER A 83 -5.734 3.883 -0.889 1.00 0.53 C ATOM 484 C SER A 83 -6.246 4.799 0.239 1.00 0.56 C ATOM 485 O SER A 83 -5.506 5.619 0.747 1.00 0.64 O ATOM 486 CB SER A 83 -6.187 4.450 -2.238 1.00 0.61 C ATOM 487 OG SER A 83 -7.602 4.333 -2.346 1.00 1.33 O ATOM 0 H SER A 83 -6.555 2.050 -1.628 1.00 0.52 H new ATOM 0 HA SER A 83 -4.646 3.851 -0.824 1.00 0.53 H new ATOM 0 HB2 SER A 83 -5.889 5.495 -2.325 1.00 0.61 H new ATOM 0 HB3 SER A 83 -5.703 3.912 -3.053 1.00 0.61 H new ATOM 0 HG SER A 83 -7.895 4.697 -3.207 1.00 1.33 H new ATOM 493 N PHE A 84 -7.499 4.688 0.615 1.00 0.57 N ATOM 494 CA PHE A 84 -8.053 5.583 1.693 1.00 0.61 C ATOM 495 C PHE A 84 -7.435 5.254 3.063 1.00 0.56 C ATOM 496 O PHE A 84 -7.234 6.136 3.876 1.00 0.56 O ATOM 497 CB PHE A 84 -9.579 5.419 1.775 1.00 0.73 C ATOM 498 CG PHE A 84 -10.182 5.529 0.391 1.00 0.80 C ATOM 499 CD1 PHE A 84 -10.011 6.699 -0.360 1.00 1.36 C ATOM 500 CD2 PHE A 84 -10.910 4.457 -0.141 1.00 1.18 C ATOM 501 CE1 PHE A 84 -10.561 6.795 -1.644 1.00 1.59 C ATOM 502 CE2 PHE A 84 -11.462 4.555 -1.424 1.00 1.28 C ATOM 503 CZ PHE A 84 -11.289 5.724 -2.174 1.00 1.25 C ATOM 0 H PHE A 84 -8.164 4.019 0.226 1.00 0.57 H new ATOM 0 HA PHE A 84 -7.802 6.612 1.436 1.00 0.61 H new ATOM 0 HB2 PHE A 84 -9.827 4.453 2.214 1.00 0.73 H new ATOM 0 HB3 PHE A 84 -10.001 6.183 2.427 1.00 0.73 H new ATOM 0 HD1 PHE A 84 -9.454 7.528 0.052 1.00 1.36 H new ATOM 0 HD2 PHE A 84 -11.045 3.555 0.438 1.00 1.18 H new ATOM 0 HE1 PHE A 84 -10.423 7.695 -2.225 1.00 1.59 H new ATOM 0 HE2 PHE A 84 -12.022 3.728 -1.835 1.00 1.28 H new ATOM 0 HZ PHE A 84 -11.718 5.799 -3.162 1.00 1.25 H new ATOM 513 N LEU A 85 -7.138 4.004 3.327 1.00 0.54 N ATOM 514 CA LEU A 85 -6.537 3.630 4.654 1.00 0.54 C ATOM 515 C LEU A 85 -5.045 3.286 4.493 1.00 0.41 C ATOM 516 O LEU A 85 -4.320 3.145 5.471 1.00 0.41 O ATOM 517 CB LEU A 85 -7.273 2.405 5.213 1.00 0.65 C ATOM 518 CG LEU A 85 -8.786 2.637 5.167 1.00 0.85 C ATOM 519 CD1 LEU A 85 -9.475 1.389 4.620 1.00 1.83 C ATOM 520 CD2 LEU A 85 -9.299 2.927 6.576 1.00 1.44 C ATOM 0 H LEU A 85 -7.284 3.225 2.684 1.00 0.54 H new ATOM 0 HA LEU A 85 -6.635 4.475 5.335 1.00 0.54 H new ATOM 0 HB2 LEU A 85 -7.015 1.519 4.633 1.00 0.65 H new ATOM 0 HB3 LEU A 85 -6.957 2.217 6.239 1.00 0.65 H new ATOM 0 HG LEU A 85 -9.005 3.486 4.519 1.00 0.85 H new ATOM 0 HD11 LEU A 85 -10.552 1.553 4.587 1.00 1.83 H new ATOM 0 HD12 LEU A 85 -9.108 1.182 3.615 1.00 1.83 H new ATOM 0 HD13 LEU A 85 -9.257 0.540 5.268 1.00 1.83 H new ATOM 0 HD21 LEU A 85 -10.376 3.092 6.544 1.00 1.44 H new ATOM 0 HD22 LEU A 85 -9.081 2.078 7.224 1.00 1.44 H new ATOM 0 HD23 LEU A 85 -8.807 3.818 6.966 1.00 1.44 H new ATOM 532 N LEU A 86 -4.591 3.121 3.272 1.00 0.34 N ATOM 533 CA LEU A 86 -3.167 2.756 3.021 1.00 0.29 C ATOM 534 C LEU A 86 -2.883 1.395 3.681 1.00 0.28 C ATOM 535 O LEU A 86 -1.824 1.176 4.249 1.00 0.36 O ATOM 536 CB LEU A 86 -2.243 3.848 3.594 1.00 0.35 C ATOM 537 CG LEU A 86 -2.778 5.240 3.233 1.00 0.41 C ATOM 538 CD1 LEU A 86 -1.939 6.302 3.936 1.00 0.48 C ATOM 539 CD2 LEU A 86 -2.694 5.454 1.721 1.00 0.45 C ATOM 0 H LEU A 86 -5.158 3.226 2.430 1.00 0.34 H new ATOM 0 HA LEU A 86 -2.978 2.680 1.950 1.00 0.29 H new ATOM 0 HB2 LEU A 86 -2.176 3.746 4.677 1.00 0.35 H new ATOM 0 HB3 LEU A 86 -1.234 3.725 3.199 1.00 0.35 H new ATOM 0 HG LEU A 86 -3.817 5.317 3.552 1.00 0.41 H new ATOM 0 HD11 LEU A 86 -2.317 7.292 3.681 1.00 0.48 H new ATOM 0 HD12 LEU A 86 -1.999 6.157 5.015 1.00 0.48 H new ATOM 0 HD13 LEU A 86 -0.901 6.217 3.615 1.00 0.48 H new ATOM 0 HD21 LEU A 86 -3.075 6.444 1.472 1.00 0.45 H new ATOM 0 HD22 LEU A 86 -1.656 5.374 1.399 1.00 0.45 H new ATOM 0 HD23 LEU A 86 -3.291 4.697 1.213 1.00 0.45 H new ATOM 551 N LYS A 87 -3.830 0.484 3.624 1.00 0.31 N ATOM 552 CA LYS A 87 -3.634 -0.866 4.252 1.00 0.39 C ATOM 553 C LYS A 87 -3.926 -1.966 3.219 1.00 0.51 C ATOM 554 O LYS A 87 -4.555 -1.725 2.200 1.00 1.07 O ATOM 555 CB LYS A 87 -4.590 -1.037 5.449 1.00 0.48 C ATOM 556 CG LYS A 87 -4.369 0.078 6.478 1.00 1.23 C ATOM 557 CD LYS A 87 -3.016 -0.114 7.175 1.00 1.27 C ATOM 558 CE LYS A 87 -2.475 1.242 7.649 1.00 1.44 C ATOM 559 NZ LYS A 87 -2.237 2.124 6.470 1.00 2.07 N ATOM 0 H LYS A 87 -4.733 0.618 3.168 1.00 0.31 H new ATOM 0 HA LYS A 87 -2.603 -0.945 4.596 1.00 0.39 H new ATOM 0 HB2 LYS A 87 -5.623 -1.020 5.102 1.00 0.48 H new ATOM 0 HB3 LYS A 87 -4.427 -2.008 5.916 1.00 0.48 H new ATOM 0 HG2 LYS A 87 -4.399 1.050 5.986 1.00 1.23 H new ATOM 0 HG3 LYS A 87 -5.172 0.069 7.215 1.00 1.23 H new ATOM 0 HD2 LYS A 87 -3.127 -0.788 8.024 1.00 1.27 H new ATOM 0 HD3 LYS A 87 -2.307 -0.579 6.490 1.00 1.27 H new ATOM 0 HE2 LYS A 87 -3.186 1.711 8.329 1.00 1.44 H new ATOM 0 HE3 LYS A 87 -1.548 1.101 8.204 1.00 1.44 H new ATOM 0 HZ1 LYS A 87 -1.432 2.753 6.664 1.00 2.07 H new ATOM 0 HZ2 LYS A 87 -2.026 1.539 5.636 1.00 2.07 H new ATOM 0 HZ3 LYS A 87 -3.087 2.695 6.287 1.00 2.07 H new ATOM 573 N CYS A 88 -3.482 -3.174 3.480 1.00 0.36 N ATOM 574 CA CYS A 88 -3.736 -4.299 2.525 1.00 0.41 C ATOM 575 C CYS A 88 -5.015 -5.037 2.933 1.00 0.45 C ATOM 576 O CYS A 88 -5.018 -5.832 3.855 1.00 0.68 O ATOM 577 CB CYS A 88 -2.550 -5.270 2.541 1.00 0.57 C ATOM 578 SG CYS A 88 -1.173 -4.534 1.626 1.00 1.05 S ATOM 0 H CYS A 88 -2.954 -3.429 4.315 1.00 0.36 H new ATOM 0 HA CYS A 88 -3.855 -3.898 1.518 1.00 0.41 H new ATOM 0 HB2 CYS A 88 -2.250 -5.481 3.567 1.00 0.57 H new ATOM 0 HB3 CYS A 88 -2.836 -6.221 2.091 1.00 0.57 H new ATOM 583 N LEU A 89 -6.099 -4.772 2.247 1.00 0.44 N ATOM 584 CA LEU A 89 -7.395 -5.445 2.580 1.00 0.58 C ATOM 585 C LEU A 89 -7.853 -6.308 1.393 1.00 0.94 C ATOM 586 O LEU A 89 -7.932 -5.785 0.291 1.00 1.57 O ATOM 587 CB LEU A 89 -8.451 -4.376 2.888 1.00 0.90 C ATOM 588 CG LEU A 89 -8.511 -4.140 4.398 1.00 1.78 C ATOM 589 CD1 LEU A 89 -8.178 -2.680 4.701 1.00 2.47 C ATOM 590 CD2 LEU A 89 -9.919 -4.455 4.903 1.00 2.29 C ATOM 591 OXT LEU A 89 -8.109 -7.481 1.604 1.00 1.56 O ATOM 0 H LEU A 89 -6.143 -4.116 1.467 1.00 0.44 H new ATOM 0 HA LEU A 89 -7.262 -6.087 3.451 1.00 0.58 H new ATOM 0 HB2 LEU A 89 -8.205 -3.447 2.373 1.00 0.90 H new ATOM 0 HB3 LEU A 89 -9.426 -4.696 2.520 1.00 0.90 H new ATOM 0 HG LEU A 89 -7.789 -4.787 4.897 1.00 1.78 H new ATOM 0 HD11 LEU A 89 -8.221 -2.513 5.777 1.00 2.47 H new ATOM 0 HD12 LEU A 89 -7.176 -2.453 4.338 1.00 2.47 H new ATOM 0 HD13 LEU A 89 -8.899 -2.032 4.204 1.00 2.47 H new ATOM 0 HD21 LEU A 89 -9.965 -4.288 5.979 1.00 2.29 H new ATOM 0 HD22 LEU A 89 -10.638 -3.806 4.404 1.00 2.29 H new ATOM 0 HD23 LEU A 89 -10.159 -5.496 4.687 1.00 2.29 H new TER 603 LEU A 89