USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 279 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= -1.4! C(o=-0.075!,f=-17!) USER MOD Set 1.2: A 87 LYS NZ :NH3+ -162:sc= 1.33 (180deg=1.41) USER MOD Single : A 54 MET CE :methyl -163:sc= -4.24! (180deg=-4.93!) USER MOD Single : A 65 LYS NZ :NH3+ -153:sc= 0.963! (180deg=-0.547!) USER MOD Single : A 71 LYS NZ :NH3+ 145:sc= 1.03 (180deg=-0.691!) USER MOD Single : A 79 THR OG1 : rot -55:sc= -2.13! USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD Single : A 82 ASN : amide:sc= 0.13 K(o=0.13,f=-12!) USER MOD Single : A 83 SER OG : rot -169:sc= 0.892 USER MOD ----------------------------------------------------------------- ATOM 48 N VAL A 52 8.133 -3.440 -6.568 1.00 1.27 N ATOM 49 CA VAL A 52 8.050 -3.038 -5.128 1.00 1.07 C ATOM 50 C VAL A 52 8.040 -4.288 -4.228 1.00 0.87 C ATOM 51 O VAL A 52 7.573 -5.339 -4.626 1.00 0.81 O ATOM 52 CB VAL A 52 6.773 -2.218 -4.889 1.00 1.21 C ATOM 53 CG1 VAL A 52 6.757 -1.012 -5.829 1.00 1.83 C ATOM 54 CG2 VAL A 52 5.538 -3.083 -5.163 1.00 1.44 C ATOM 0 HA VAL A 52 8.920 -2.430 -4.881 1.00 1.07 H new ATOM 0 HB VAL A 52 6.757 -1.880 -3.853 1.00 1.21 H new ATOM 0 HG11 VAL A 52 5.851 -0.430 -5.659 1.00 1.83 H new ATOM 0 HG12 VAL A 52 7.630 -0.388 -5.636 1.00 1.83 H new ATOM 0 HG13 VAL A 52 6.779 -1.356 -6.863 1.00 1.83 H new ATOM 0 HG21 VAL A 52 4.636 -2.495 -4.991 1.00 1.44 H new ATOM 0 HG22 VAL A 52 5.556 -3.426 -6.198 1.00 1.44 H new ATOM 0 HG23 VAL A 52 5.542 -3.944 -4.495 1.00 1.44 H new ATOM 64 N PRO A 53 8.557 -4.129 -3.031 1.00 0.82 N ATOM 65 CA PRO A 53 8.631 -5.219 -2.026 1.00 0.70 C ATOM 66 C PRO A 53 7.224 -5.749 -1.714 1.00 0.58 C ATOM 67 O PRO A 53 6.303 -4.991 -1.451 1.00 0.86 O ATOM 68 CB PRO A 53 9.267 -4.600 -0.776 1.00 0.77 C ATOM 69 CG PRO A 53 9.563 -3.120 -1.089 1.00 0.92 C ATOM 70 CD PRO A 53 9.127 -2.855 -2.536 1.00 0.95 C ATOM 0 HA PRO A 53 9.218 -6.063 -2.389 1.00 0.70 H new ATOM 0 HB2 PRO A 53 8.594 -4.684 0.078 1.00 0.77 H new ATOM 0 HB3 PRO A 53 10.184 -5.127 -0.512 1.00 0.77 H new ATOM 0 HG2 PRO A 53 9.024 -2.468 -0.401 1.00 0.92 H new ATOM 0 HG3 PRO A 53 10.625 -2.907 -0.964 1.00 0.92 H new ATOM 0 HD2 PRO A 53 8.389 -2.054 -2.581 1.00 0.95 H new ATOM 0 HD3 PRO A 53 9.974 -2.543 -3.148 1.00 0.95 H new ATOM 78 N MET A 54 7.055 -7.049 -1.744 1.00 0.55 N ATOM 79 CA MET A 54 5.719 -7.655 -1.453 1.00 0.55 C ATOM 80 C MET A 54 5.328 -7.371 0.005 1.00 0.50 C ATOM 81 O MET A 54 6.058 -7.687 0.927 1.00 0.70 O ATOM 82 CB MET A 54 5.794 -9.170 -1.679 1.00 0.79 C ATOM 83 CG MET A 54 4.438 -9.814 -1.375 1.00 1.38 C ATOM 84 SD MET A 54 3.587 -10.186 -2.926 1.00 1.55 S ATOM 85 CE MET A 54 2.419 -8.807 -2.872 1.00 1.49 C ATOM 0 H MET A 54 7.792 -7.721 -1.959 1.00 0.55 H new ATOM 0 HA MET A 54 4.969 -7.221 -2.115 1.00 0.55 H new ATOM 0 HB2 MET A 54 6.082 -9.378 -2.710 1.00 0.79 H new ATOM 0 HB3 MET A 54 6.563 -9.604 -1.040 1.00 0.79 H new ATOM 0 HG2 MET A 54 4.578 -10.727 -0.797 1.00 1.38 H new ATOM 0 HG3 MET A 54 3.832 -9.142 -0.767 1.00 1.38 H new ATOM 0 HE1 MET A 54 1.599 -8.997 -3.565 1.00 1.49 H new ATOM 0 HE2 MET A 54 2.023 -8.705 -1.862 1.00 1.49 H new ATOM 0 HE3 MET A 54 2.929 -7.887 -3.157 1.00 1.49 H new ATOM 95 N CYS A 55 4.177 -6.786 0.216 1.00 0.45 N ATOM 96 CA CYS A 55 3.720 -6.490 1.609 1.00 0.58 C ATOM 97 C CYS A 55 2.898 -7.676 2.145 1.00 0.60 C ATOM 98 O CYS A 55 2.611 -8.615 1.423 1.00 1.19 O ATOM 99 CB CYS A 55 2.846 -5.233 1.606 1.00 0.78 C ATOM 100 SG CYS A 55 3.677 -3.926 2.541 1.00 1.09 S ATOM 0 H CYS A 55 3.531 -6.499 -0.519 1.00 0.45 H new ATOM 0 HA CYS A 55 4.590 -6.330 2.246 1.00 0.58 H new ATOM 0 HB2 CYS A 55 2.664 -4.905 0.583 1.00 0.78 H new ATOM 0 HB3 CYS A 55 1.874 -5.451 2.048 1.00 0.78 H new ATOM 105 N ASP A 56 2.502 -7.632 3.395 1.00 0.57 N ATOM 106 CA ASP A 56 1.678 -8.743 3.966 1.00 0.53 C ATOM 107 C ASP A 56 0.202 -8.306 4.043 1.00 0.49 C ATOM 108 O ASP A 56 -0.192 -7.307 3.458 1.00 0.52 O ATOM 109 CB ASP A 56 2.191 -9.092 5.368 1.00 0.61 C ATOM 110 CG ASP A 56 2.018 -10.592 5.614 1.00 1.16 C ATOM 111 OD1 ASP A 56 0.883 -11.019 5.769 1.00 1.69 O ATOM 112 OD2 ASP A 56 3.017 -11.288 5.634 1.00 1.73 O ATOM 0 H ASP A 56 2.714 -6.874 4.044 1.00 0.57 H new ATOM 0 HA ASP A 56 1.758 -9.621 3.325 1.00 0.53 H new ATOM 0 HB2 ASP A 56 3.241 -8.816 5.462 1.00 0.61 H new ATOM 0 HB3 ASP A 56 1.643 -8.524 6.120 1.00 0.61 H new ATOM 117 N ALA A 57 -0.618 -9.040 4.755 1.00 0.52 N ATOM 118 CA ALA A 57 -2.060 -8.667 4.871 1.00 0.57 C ATOM 119 C ALA A 57 -2.245 -7.687 6.042 1.00 0.59 C ATOM 120 O ALA A 57 -1.938 -7.993 7.180 1.00 1.25 O ATOM 121 CB ALA A 57 -2.895 -9.931 5.103 1.00 0.71 C ATOM 0 H ALA A 57 -0.349 -9.883 5.262 1.00 0.52 H new ATOM 0 HA ALA A 57 -2.391 -8.185 3.951 1.00 0.57 H new ATOM 0 HB1 ALA A 57 -3.948 -9.661 5.188 1.00 0.71 H new ATOM 0 HB2 ALA A 57 -2.762 -10.614 4.264 1.00 0.71 H new ATOM 0 HB3 ALA A 57 -2.570 -10.418 6.022 1.00 0.71 H new ATOM 127 N GLY A 58 -2.749 -6.509 5.759 1.00 0.59 N ATOM 128 CA GLY A 58 -2.971 -5.484 6.830 1.00 0.62 C ATOM 129 C GLY A 58 -1.746 -4.564 6.976 1.00 0.58 C ATOM 130 O GLY A 58 -1.586 -3.908 7.987 1.00 1.09 O ATOM 0 H GLY A 58 -3.019 -6.211 4.822 1.00 0.59 H new ATOM 0 HA2 GLY A 58 -3.851 -4.888 6.591 1.00 0.62 H new ATOM 0 HA3 GLY A 58 -3.171 -5.982 7.779 1.00 0.62 H new ATOM 134 N GLU A 59 -0.884 -4.505 5.981 1.00 0.51 N ATOM 135 CA GLU A 59 0.327 -3.623 6.080 1.00 0.42 C ATOM 136 C GLU A 59 0.171 -2.385 5.178 1.00 0.36 C ATOM 137 O GLU A 59 -0.506 -2.419 4.164 1.00 0.45 O ATOM 138 CB GLU A 59 1.575 -4.415 5.660 1.00 0.44 C ATOM 139 CG GLU A 59 2.304 -4.933 6.909 1.00 0.77 C ATOM 140 CD GLU A 59 2.846 -3.757 7.729 1.00 1.06 C ATOM 141 OE1 GLU A 59 2.113 -3.256 8.567 1.00 1.87 O ATOM 142 OE2 GLU A 59 3.983 -3.378 7.506 1.00 1.53 O ATOM 0 H GLU A 59 -0.968 -5.028 5.109 1.00 0.51 H new ATOM 0 HA GLU A 59 0.434 -3.290 7.112 1.00 0.42 H new ATOM 0 HB2 GLU A 59 1.289 -5.251 5.021 1.00 0.44 H new ATOM 0 HB3 GLU A 59 2.241 -3.780 5.076 1.00 0.44 H new ATOM 0 HG2 GLU A 59 1.622 -5.527 7.517 1.00 0.77 H new ATOM 0 HG3 GLU A 59 3.123 -5.590 6.615 1.00 0.77 H new ATOM 149 N GLN A 60 0.802 -1.291 5.546 1.00 0.36 N ATOM 150 CA GLN A 60 0.713 -0.031 4.732 1.00 0.37 C ATOM 151 C GLN A 60 1.506 -0.192 3.423 1.00 0.34 C ATOM 152 O GLN A 60 2.694 -0.450 3.435 1.00 0.38 O ATOM 153 CB GLN A 60 1.285 1.137 5.550 1.00 0.43 C ATOM 154 CG GLN A 60 1.147 2.454 4.763 1.00 0.53 C ATOM 155 CD GLN A 60 0.472 3.533 5.621 1.00 0.81 C ATOM 156 OE1 GLN A 60 0.009 3.273 6.715 1.00 1.43 O ATOM 157 NE2 GLN A 60 0.382 4.746 5.161 1.00 0.95 N ATOM 0 H GLN A 60 1.380 -1.217 6.383 1.00 0.36 H new ATOM 0 HA GLN A 60 -0.330 0.170 4.486 1.00 0.37 H new ATOM 0 HB2 GLN A 60 0.759 1.216 6.501 1.00 0.43 H new ATOM 0 HB3 GLN A 60 2.334 0.950 5.780 1.00 0.43 H new ATOM 0 HG2 GLN A 60 2.131 2.798 4.446 1.00 0.53 H new ATOM 0 HG3 GLN A 60 0.562 2.283 3.859 1.00 0.53 H new ATOM 0 HE21 GLN A 60 0.767 4.974 4.244 1.00 0.95 H new ATOM 0 HE22 GLN A 60 -0.074 5.470 5.717 1.00 0.95 H new ATOM 166 N CYS A 61 0.849 -0.048 2.292 1.00 0.33 N ATOM 167 CA CYS A 61 1.558 -0.203 0.975 1.00 0.35 C ATOM 168 C CYS A 61 1.507 1.097 0.153 1.00 0.33 C ATOM 169 O CYS A 61 2.060 1.165 -0.934 1.00 0.33 O ATOM 170 CB CYS A 61 0.899 -1.345 0.186 1.00 0.44 C ATOM 171 SG CYS A 61 -0.096 -0.682 -1.182 1.00 0.49 S ATOM 0 H CYS A 61 -0.145 0.170 2.223 1.00 0.33 H new ATOM 0 HA CYS A 61 2.606 -0.433 1.168 1.00 0.35 H new ATOM 0 HB2 CYS A 61 1.665 -2.014 -0.205 1.00 0.44 H new ATOM 0 HB3 CYS A 61 0.268 -1.936 0.849 1.00 0.44 H new ATOM 176 N ALA A 62 0.866 2.127 0.648 1.00 0.33 N ATOM 177 CA ALA A 62 0.792 3.408 -0.126 1.00 0.34 C ATOM 178 C ALA A 62 0.342 4.568 0.782 1.00 0.38 C ATOM 179 O ALA A 62 -0.225 4.357 1.840 1.00 0.45 O ATOM 180 CB ALA A 62 -0.218 3.234 -1.263 1.00 0.35 C ATOM 0 H ALA A 62 0.392 2.138 1.551 1.00 0.33 H new ATOM 0 HA ALA A 62 1.779 3.644 -0.523 1.00 0.34 H new ATOM 0 HB1 ALA A 62 -0.283 4.159 -1.836 1.00 0.35 H new ATOM 0 HB2 ALA A 62 0.106 2.424 -1.917 1.00 0.35 H new ATOM 0 HB3 ALA A 62 -1.197 2.995 -0.847 1.00 0.35 H new ATOM 186 N VAL A 63 0.586 5.793 0.360 1.00 0.39 N ATOM 187 CA VAL A 63 0.172 6.989 1.170 1.00 0.42 C ATOM 188 C VAL A 63 -0.575 7.984 0.268 1.00 0.26 C ATOM 189 O VAL A 63 -0.186 8.223 -0.867 1.00 0.50 O ATOM 190 CB VAL A 63 1.409 7.673 1.781 1.00 0.58 C ATOM 191 CG1 VAL A 63 2.041 6.755 2.829 1.00 0.99 C ATOM 192 CG2 VAL A 63 2.442 7.967 0.689 1.00 0.59 C ATOM 0 H VAL A 63 1.057 6.015 -0.517 1.00 0.39 H new ATOM 0 HA VAL A 63 -0.484 6.662 1.977 1.00 0.42 H new ATOM 0 HB VAL A 63 1.097 8.608 2.247 1.00 0.58 H new ATOM 0 HG11 VAL A 63 2.916 7.242 3.259 1.00 0.99 H new ATOM 0 HG12 VAL A 63 1.316 6.549 3.617 1.00 0.99 H new ATOM 0 HG13 VAL A 63 2.342 5.819 2.359 1.00 0.99 H new ATOM 0 HG21 VAL A 63 3.312 8.451 1.132 1.00 0.59 H new ATOM 0 HG22 VAL A 63 2.747 7.034 0.216 1.00 0.59 H new ATOM 0 HG23 VAL A 63 2.003 8.626 -0.060 1.00 0.59 H new ATOM 202 N ARG A 64 -1.647 8.559 0.761 1.00 0.45 N ATOM 203 CA ARG A 64 -2.431 9.537 -0.059 1.00 0.39 C ATOM 204 C ARG A 64 -1.918 10.965 0.194 1.00 0.39 C ATOM 205 O ARG A 64 -2.183 11.553 1.226 1.00 0.59 O ATOM 206 CB ARG A 64 -3.917 9.449 0.320 1.00 0.61 C ATOM 207 CG ARG A 64 -4.535 8.188 -0.293 1.00 1.33 C ATOM 208 CD ARG A 64 -5.679 8.585 -1.231 1.00 1.68 C ATOM 209 NE ARG A 64 -6.892 7.775 -0.903 1.00 2.30 N ATOM 210 CZ ARG A 64 -7.865 8.304 -0.232 1.00 2.84 C ATOM 211 NH1 ARG A 64 -8.623 9.200 -0.782 1.00 3.11 N ATOM 212 NH2 ARG A 64 -8.086 7.919 0.981 1.00 3.58 N ATOM 0 H ARG A 64 -2.013 8.392 1.698 1.00 0.45 H new ATOM 0 HA ARG A 64 -2.309 9.297 -1.115 1.00 0.39 H new ATOM 0 HB2 ARG A 64 -4.025 9.428 1.404 1.00 0.61 H new ATOM 0 HB3 ARG A 64 -4.445 10.334 -0.035 1.00 0.61 H new ATOM 0 HG2 ARG A 64 -3.778 7.629 -0.842 1.00 1.33 H new ATOM 0 HG3 ARG A 64 -4.907 7.532 0.494 1.00 1.33 H new ATOM 0 HD2 ARG A 64 -5.898 9.648 -1.126 1.00 1.68 H new ATOM 0 HD3 ARG A 64 -5.388 8.420 -2.268 1.00 1.68 H new ATOM 0 HE ARG A 64 -6.953 6.804 -1.208 1.00 2.30 H new ATOM 0 HH11 ARG A 64 -8.454 9.490 -1.745 1.00 3.11 H new ATOM 0 HH12 ARG A 64 -9.389 9.615 -0.252 1.00 3.11 H new ATOM 0 HH21 ARG A 64 -7.496 7.203 1.404 1.00 3.58 H new ATOM 0 HH22 ARG A 64 -8.851 8.331 1.516 1.00 3.58 H new ATOM 226 N LYS A 65 -1.188 11.525 -0.745 1.00 0.48 N ATOM 227 CA LYS A 65 -0.660 12.918 -0.562 1.00 0.63 C ATOM 228 C LYS A 65 -0.344 13.552 -1.930 1.00 0.86 C ATOM 229 O LYS A 65 0.659 13.244 -2.554 1.00 1.70 O ATOM 230 CB LYS A 65 0.611 12.901 0.317 1.00 0.76 C ATOM 231 CG LYS A 65 1.361 11.562 0.183 1.00 0.86 C ATOM 232 CD LYS A 65 2.597 11.743 -0.708 1.00 1.05 C ATOM 233 CE LYS A 65 2.522 10.781 -1.899 1.00 1.83 C ATOM 234 NZ LYS A 65 2.214 11.550 -3.140 1.00 2.47 N ATOM 0 H LYS A 65 -0.936 11.079 -1.627 1.00 0.48 H new ATOM 0 HA LYS A 65 -1.424 13.514 -0.063 1.00 0.63 H new ATOM 0 HB2 LYS A 65 1.269 13.720 0.026 1.00 0.76 H new ATOM 0 HB3 LYS A 65 0.338 13.066 1.359 1.00 0.76 H new ATOM 0 HG2 LYS A 65 1.661 11.203 1.168 1.00 0.86 H new ATOM 0 HG3 LYS A 65 0.701 10.807 -0.244 1.00 0.86 H new ATOM 0 HD2 LYS A 65 2.654 12.772 -1.063 1.00 1.05 H new ATOM 0 HD3 LYS A 65 3.503 11.554 -0.132 1.00 1.05 H new ATOM 0 HE2 LYS A 65 3.468 10.251 -2.012 1.00 1.83 H new ATOM 0 HE3 LYS A 65 1.753 10.028 -1.724 1.00 1.83 H new ATOM 0 HZ1 LYS A 65 1.725 10.932 -3.819 1.00 2.47 H new ATOM 0 HZ2 LYS A 65 1.603 12.358 -2.905 1.00 2.47 H new ATOM 0 HZ3 LYS A 65 3.099 11.897 -3.562 1.00 2.47 H new ATOM 248 N GLY A 66 -1.192 14.438 -2.398 1.00 1.04 N ATOM 249 CA GLY A 66 -0.953 15.106 -3.725 1.00 1.27 C ATOM 250 C GLY A 66 -1.646 14.325 -4.852 1.00 1.25 C ATOM 251 O GLY A 66 -2.488 13.480 -4.611 1.00 1.76 O ATOM 0 H GLY A 66 -2.043 14.730 -1.918 1.00 1.04 H new ATOM 0 HA2 GLY A 66 -1.330 16.128 -3.698 1.00 1.27 H new ATOM 0 HA3 GLY A 66 0.118 15.166 -3.921 1.00 1.27 H new ATOM 255 N ALA A 67 -1.291 14.603 -6.087 1.00 1.22 N ATOM 256 CA ALA A 67 -1.922 13.887 -7.246 1.00 1.42 C ATOM 257 C ALA A 67 -1.151 12.590 -7.568 1.00 0.91 C ATOM 258 O ALA A 67 -1.012 12.205 -8.722 1.00 1.34 O ATOM 259 CB ALA A 67 -1.921 14.810 -8.471 1.00 2.07 C ATOM 0 H ALA A 67 -0.589 15.297 -6.343 1.00 1.22 H new ATOM 0 HA ALA A 67 -2.946 13.622 -6.984 1.00 1.42 H new ATOM 0 HB1 ALA A 67 -2.378 14.294 -9.315 1.00 2.07 H new ATOM 0 HB2 ALA A 67 -2.489 15.713 -8.247 1.00 2.07 H new ATOM 0 HB3 ALA A 67 -0.895 15.079 -8.723 1.00 2.07 H new ATOM 265 N ARG A 68 -0.661 11.905 -6.563 1.00 0.53 N ATOM 266 CA ARG A 68 0.088 10.632 -6.804 1.00 0.80 C ATOM 267 C ARG A 68 0.186 9.838 -5.498 1.00 0.71 C ATOM 268 O ARG A 68 0.706 10.322 -4.504 1.00 1.00 O ATOM 269 CB ARG A 68 1.497 10.952 -7.319 1.00 1.38 C ATOM 270 CG ARG A 68 2.033 9.758 -8.116 1.00 1.89 C ATOM 271 CD ARG A 68 1.673 9.927 -9.595 1.00 2.64 C ATOM 272 NE ARG A 68 0.318 9.352 -9.849 1.00 3.11 N ATOM 273 CZ ARG A 68 -0.388 9.770 -10.855 1.00 3.73 C ATOM 274 NH1 ARG A 68 -1.066 10.868 -10.761 1.00 3.93 N ATOM 275 NH2 ARG A 68 -0.409 9.089 -11.955 1.00 4.43 N ATOM 0 H ARG A 68 -0.748 12.174 -5.583 1.00 0.53 H new ATOM 0 HA ARG A 68 -0.442 10.038 -7.549 1.00 0.80 H new ATOM 0 HB2 ARG A 68 1.472 11.841 -7.949 1.00 1.38 H new ATOM 0 HB3 ARG A 68 2.160 11.172 -6.482 1.00 1.38 H new ATOM 0 HG2 ARG A 68 3.114 9.686 -8.000 1.00 1.89 H new ATOM 0 HG3 ARG A 68 1.609 8.831 -7.731 1.00 1.89 H new ATOM 0 HD2 ARG A 68 1.688 10.983 -9.865 1.00 2.64 H new ATOM 0 HD3 ARG A 68 2.414 9.428 -10.220 1.00 2.64 H new ATOM 0 HE ARG A 68 -0.053 8.630 -9.231 1.00 3.11 H new ATOM 0 HH11 ARG A 68 -1.046 11.407 -9.895 1.00 3.93 H new ATOM 0 HH12 ARG A 68 -1.620 11.195 -11.553 1.00 3.93 H new ATOM 0 HH21 ARG A 68 0.129 8.225 -12.031 1.00 4.43 H new ATOM 0 HH22 ARG A 68 -0.963 9.416 -12.747 1.00 4.43 H new ATOM 289 N ILE A 69 -0.308 8.628 -5.491 1.00 0.51 N ATOM 290 CA ILE A 69 -0.251 7.797 -4.250 1.00 0.43 C ATOM 291 C ILE A 69 1.206 7.398 -3.963 1.00 0.46 C ATOM 292 O ILE A 69 1.926 6.950 -4.841 1.00 0.60 O ATOM 293 CB ILE A 69 -1.113 6.542 -4.435 1.00 0.47 C ATOM 294 CG1 ILE A 69 -2.549 6.946 -4.810 1.00 0.50 C ATOM 295 CG2 ILE A 69 -1.134 5.736 -3.136 1.00 0.49 C ATOM 296 CD1 ILE A 69 -3.213 7.679 -3.640 1.00 0.52 C ATOM 0 H ILE A 69 -0.750 8.177 -6.292 1.00 0.51 H new ATOM 0 HA ILE A 69 -0.634 8.372 -3.407 1.00 0.43 H new ATOM 0 HB ILE A 69 -0.689 5.933 -5.234 1.00 0.47 H new ATOM 0 HG12 ILE A 69 -2.536 7.588 -5.691 1.00 0.50 H new ATOM 0 HG13 ILE A 69 -3.128 6.060 -5.070 1.00 0.50 H new ATOM 0 HG21 ILE A 69 -1.747 4.845 -3.271 1.00 0.49 H new ATOM 0 HG22 ILE A 69 -0.118 5.441 -2.874 1.00 0.49 H new ATOM 0 HG23 ILE A 69 -1.552 6.347 -2.336 1.00 0.49 H new ATOM 0 HD11 ILE A 69 -4.229 7.960 -3.917 1.00 0.52 H new ATOM 0 HD12 ILE A 69 -3.242 7.024 -2.770 1.00 0.52 H new ATOM 0 HD13 ILE A 69 -2.641 8.575 -3.400 1.00 0.52 H new ATOM 308 N GLY A 70 1.640 7.560 -2.736 1.00 0.44 N ATOM 309 CA GLY A 70 3.048 7.198 -2.374 1.00 0.52 C ATOM 310 C GLY A 70 3.160 5.684 -2.203 1.00 0.56 C ATOM 311 O GLY A 70 3.064 5.171 -1.107 1.00 1.02 O ATOM 0 H GLY A 70 1.079 7.928 -1.968 1.00 0.44 H new ATOM 0 HA2 GLY A 70 3.733 7.538 -3.151 1.00 0.52 H new ATOM 0 HA3 GLY A 70 3.338 7.701 -1.451 1.00 0.52 H new ATOM 315 N LYS A 71 3.354 4.978 -3.287 1.00 0.40 N ATOM 316 CA LYS A 71 3.469 3.485 -3.230 1.00 0.38 C ATOM 317 C LYS A 71 4.607 3.063 -2.280 1.00 0.36 C ATOM 318 O LYS A 71 5.723 3.532 -2.388 1.00 0.45 O ATOM 319 CB LYS A 71 3.763 2.965 -4.643 1.00 0.50 C ATOM 320 CG LYS A 71 4.095 1.471 -4.594 1.00 0.69 C ATOM 321 CD LYS A 71 3.100 0.701 -5.465 1.00 1.07 C ATOM 322 CE LYS A 71 3.450 -0.787 -5.446 1.00 0.98 C ATOM 323 NZ LYS A 71 2.352 -1.549 -4.787 1.00 1.81 N ATOM 0 H LYS A 71 3.439 5.376 -4.222 1.00 0.40 H new ATOM 0 HA LYS A 71 2.536 3.065 -2.855 1.00 0.38 H new ATOM 0 HB2 LYS A 71 2.900 3.133 -5.288 1.00 0.50 H new ATOM 0 HB3 LYS A 71 4.597 3.517 -5.076 1.00 0.50 H new ATOM 0 HG2 LYS A 71 5.112 1.301 -4.947 1.00 0.69 H new ATOM 0 HG3 LYS A 71 4.050 1.111 -3.566 1.00 0.69 H new ATOM 0 HD2 LYS A 71 2.085 0.851 -5.096 1.00 1.07 H new ATOM 0 HD3 LYS A 71 3.127 1.079 -6.487 1.00 1.07 H new ATOM 0 HE2 LYS A 71 3.598 -1.149 -6.463 1.00 0.98 H new ATOM 0 HE3 LYS A 71 4.387 -0.944 -4.912 1.00 0.98 H new ATOM 0 HZ1 LYS A 71 2.248 -2.476 -5.247 1.00 1.81 H new ATOM 0 HZ2 LYS A 71 2.579 -1.685 -3.781 1.00 1.81 H new ATOM 0 HZ3 LYS A 71 1.461 -1.019 -4.873 1.00 1.81 H new ATOM 337 N LEU A 72 4.326 2.166 -1.362 1.00 0.34 N ATOM 338 CA LEU A 72 5.385 1.689 -0.411 1.00 0.38 C ATOM 339 C LEU A 72 5.734 0.222 -0.718 1.00 0.38 C ATOM 340 O LEU A 72 6.890 -0.149 -0.786 1.00 0.61 O ATOM 341 CB LEU A 72 4.885 1.798 1.040 1.00 0.42 C ATOM 342 CG LEU A 72 4.172 3.137 1.266 1.00 0.39 C ATOM 343 CD1 LEU A 72 3.697 3.214 2.715 1.00 0.59 C ATOM 344 CD2 LEU A 72 5.135 4.291 0.996 1.00 0.59 C ATOM 0 H LEU A 72 3.407 1.743 -1.230 1.00 0.34 H new ATOM 0 HA LEU A 72 6.271 2.312 -0.532 1.00 0.38 H new ATOM 0 HB2 LEU A 72 4.204 0.976 1.258 1.00 0.42 H new ATOM 0 HB3 LEU A 72 5.726 1.707 1.728 1.00 0.42 H new ATOM 0 HG LEU A 72 3.321 3.210 0.588 1.00 0.39 H new ATOM 0 HD11 LEU A 72 3.189 4.164 2.881 1.00 0.59 H new ATOM 0 HD12 LEU A 72 3.008 2.394 2.916 1.00 0.59 H new ATOM 0 HD13 LEU A 72 4.555 3.139 3.384 1.00 0.59 H new ATOM 0 HD21 LEU A 72 4.622 5.239 1.158 1.00 0.59 H new ATOM 0 HD22 LEU A 72 5.987 4.219 1.672 1.00 0.59 H new ATOM 0 HD23 LEU A 72 5.484 4.240 -0.035 1.00 0.59 H new ATOM 356 N CYS A 73 4.735 -0.614 -0.901 1.00 0.42 N ATOM 357 CA CYS A 73 4.984 -2.067 -1.204 1.00 0.41 C ATOM 358 C CYS A 73 3.802 -2.636 -2.011 1.00 0.39 C ATOM 359 O CYS A 73 2.893 -1.910 -2.395 1.00 0.57 O ATOM 360 CB CYS A 73 5.135 -2.843 0.115 1.00 0.48 C ATOM 361 SG CYS A 73 3.797 -2.384 1.243 1.00 0.97 S ATOM 0 H CYS A 73 3.751 -0.351 -0.853 1.00 0.42 H new ATOM 0 HA CYS A 73 5.898 -2.167 -1.790 1.00 0.41 H new ATOM 0 HB2 CYS A 73 5.111 -3.916 -0.077 1.00 0.48 H new ATOM 0 HB3 CYS A 73 6.100 -2.622 0.570 1.00 0.48 H new ATOM 366 N ASP A 74 3.808 -3.919 -2.286 1.00 0.34 N ATOM 367 CA ASP A 74 2.686 -4.526 -3.074 1.00 0.42 C ATOM 368 C ASP A 74 1.802 -5.394 -2.159 1.00 0.42 C ATOM 369 O ASP A 74 2.292 -6.089 -1.287 1.00 0.88 O ATOM 370 CB ASP A 74 3.268 -5.372 -4.216 1.00 0.52 C ATOM 371 CG ASP A 74 2.631 -4.966 -5.550 1.00 0.93 C ATOM 372 OD1 ASP A 74 2.490 -3.774 -5.787 1.00 1.43 O ATOM 373 OD2 ASP A 74 2.297 -5.851 -6.312 1.00 1.32 O ATOM 0 H ASP A 74 4.539 -4.571 -2.000 1.00 0.34 H new ATOM 0 HA ASP A 74 2.068 -3.733 -3.494 1.00 0.42 H new ATOM 0 HB2 ASP A 74 4.349 -5.238 -4.264 1.00 0.52 H new ATOM 0 HB3 ASP A 74 3.087 -6.430 -4.024 1.00 0.52 H new ATOM 378 N CYS A 75 0.502 -5.349 -2.354 1.00 0.54 N ATOM 379 CA CYS A 75 -0.430 -6.158 -1.496 1.00 0.58 C ATOM 380 C CYS A 75 -0.484 -7.616 -1.976 1.00 0.54 C ATOM 381 O CYS A 75 -0.629 -7.872 -3.157 1.00 0.54 O ATOM 382 CB CYS A 75 -1.842 -5.563 -1.556 1.00 0.76 C ATOM 383 SG CYS A 75 -1.809 -3.874 -0.907 1.00 0.85 S ATOM 0 H CYS A 75 0.045 -4.786 -3.071 1.00 0.54 H new ATOM 0 HA CYS A 75 -0.057 -6.132 -0.472 1.00 0.58 H new ATOM 0 HB2 CYS A 75 -2.205 -5.563 -2.584 1.00 0.76 H new ATOM 0 HB3 CYS A 75 -2.532 -6.175 -0.974 1.00 0.76 H new ATOM 388 N PRO A 76 -0.377 -8.530 -1.034 1.00 0.56 N ATOM 389 CA PRO A 76 -0.419 -9.991 -1.299 1.00 0.58 C ATOM 390 C PRO A 76 -1.746 -10.379 -1.970 1.00 0.51 C ATOM 391 O PRO A 76 -2.799 -9.845 -1.647 1.00 0.51 O ATOM 392 CB PRO A 76 -0.302 -10.674 0.069 1.00 0.64 C ATOM 393 CG PRO A 76 -0.205 -9.569 1.136 1.00 0.68 C ATOM 394 CD PRO A 76 -0.195 -8.221 0.408 1.00 0.63 C ATOM 0 HA PRO A 76 0.385 -10.294 -1.970 1.00 0.58 H new ATOM 0 HB2 PRO A 76 -1.168 -11.310 0.254 1.00 0.64 H new ATOM 0 HB3 PRO A 76 0.578 -11.316 0.102 1.00 0.64 H new ATOM 0 HG2 PRO A 76 -1.048 -9.626 1.824 1.00 0.68 H new ATOM 0 HG3 PRO A 76 0.700 -9.690 1.731 1.00 0.68 H new ATOM 0 HD2 PRO A 76 -0.994 -7.576 0.772 1.00 0.63 H new ATOM 0 HD3 PRO A 76 0.743 -7.693 0.578 1.00 0.63 H new ATOM 402 N ARG A 77 -1.689 -11.312 -2.898 1.00 0.53 N ATOM 403 CA ARG A 77 -2.924 -11.776 -3.621 1.00 0.54 C ATOM 404 C ARG A 77 -4.068 -12.005 -2.620 1.00 0.49 C ATOM 405 O ARG A 77 -3.973 -12.834 -1.728 1.00 0.53 O ATOM 406 CB ARG A 77 -2.623 -13.085 -4.376 1.00 0.62 C ATOM 407 CG ARG A 77 -1.702 -13.982 -3.535 1.00 0.63 C ATOM 408 CD ARG A 77 -2.156 -15.443 -3.635 1.00 1.01 C ATOM 409 NE ARG A 77 -2.985 -15.792 -2.437 1.00 1.51 N ATOM 410 CZ ARG A 77 -2.506 -15.640 -1.237 1.00 2.29 C ATOM 411 NH1 ARG A 77 -1.773 -16.569 -0.711 1.00 2.68 N ATOM 412 NH2 ARG A 77 -2.762 -14.561 -0.570 1.00 3.18 N ATOM 0 H ARG A 77 -0.829 -11.777 -3.188 1.00 0.53 H new ATOM 0 HA ARG A 77 -3.226 -11.009 -4.334 1.00 0.54 H new ATOM 0 HB2 ARG A 77 -3.553 -13.610 -4.595 1.00 0.62 H new ATOM 0 HB3 ARG A 77 -2.151 -12.861 -5.333 1.00 0.62 H new ATOM 0 HG2 ARG A 77 -0.673 -13.888 -3.883 1.00 0.63 H new ATOM 0 HG3 ARG A 77 -1.718 -13.659 -2.494 1.00 0.63 H new ATOM 0 HD2 ARG A 77 -2.734 -15.594 -4.547 1.00 1.01 H new ATOM 0 HD3 ARG A 77 -1.289 -16.101 -3.695 1.00 1.01 H new ATOM 0 HE ARG A 77 -3.931 -16.151 -2.563 1.00 1.51 H new ATOM 0 HH11 ARG A 77 -1.572 -17.419 -1.237 1.00 2.68 H new ATOM 0 HH12 ARG A 77 -1.397 -16.451 0.230 1.00 2.68 H new ATOM 0 HH21 ARG A 77 -3.339 -13.830 -0.985 1.00 3.18 H new ATOM 0 HH22 ARG A 77 -2.386 -14.442 0.371 1.00 3.18 H new ATOM 426 N GLY A 78 -5.142 -11.268 -2.759 1.00 0.55 N ATOM 427 CA GLY A 78 -6.299 -11.418 -1.818 1.00 0.62 C ATOM 428 C GLY A 78 -6.433 -10.156 -0.955 1.00 0.55 C ATOM 429 O GLY A 78 -7.489 -9.875 -0.422 1.00 0.60 O ATOM 0 H GLY A 78 -5.269 -10.565 -3.487 1.00 0.55 H new ATOM 0 HA2 GLY A 78 -7.218 -11.585 -2.380 1.00 0.62 H new ATOM 0 HA3 GLY A 78 -6.152 -12.291 -1.182 1.00 0.62 H new ATOM 433 N THR A 79 -5.369 -9.395 -0.816 1.00 0.49 N ATOM 434 CA THR A 79 -5.422 -8.144 0.011 1.00 0.47 C ATOM 435 C THR A 79 -5.310 -6.910 -0.898 1.00 0.61 C ATOM 436 O THR A 79 -4.564 -6.900 -1.864 1.00 1.16 O ATOM 437 CB THR A 79 -4.269 -8.139 1.031 1.00 0.55 C ATOM 438 OG1 THR A 79 -3.033 -7.901 0.365 1.00 0.71 O ATOM 439 CG2 THR A 79 -4.206 -9.486 1.753 1.00 0.59 C ATOM 0 H THR A 79 -4.463 -9.588 -1.242 1.00 0.49 H new ATOM 0 HA THR A 79 -6.373 -8.114 0.543 1.00 0.47 H new ATOM 0 HB THR A 79 -4.446 -7.347 1.759 1.00 0.55 H new ATOM 0 HG1 THR A 79 -2.912 -8.563 -0.347 1.00 0.71 H new ATOM 0 HG21 THR A 79 -3.388 -9.475 2.473 1.00 0.59 H new ATOM 0 HG22 THR A 79 -5.146 -9.663 2.275 1.00 0.59 H new ATOM 0 HG23 THR A 79 -4.039 -10.281 1.026 1.00 0.59 H new ATOM 447 N SER A 80 -6.050 -5.873 -0.595 1.00 0.38 N ATOM 448 CA SER A 80 -6.012 -4.629 -1.430 1.00 0.46 C ATOM 449 C SER A 80 -5.422 -3.466 -0.614 1.00 0.52 C ATOM 450 O SER A 80 -5.580 -3.399 0.592 1.00 1.46 O ATOM 451 CB SER A 80 -7.440 -4.279 -1.858 1.00 0.57 C ATOM 452 OG SER A 80 -7.400 -3.472 -3.031 1.00 1.39 O ATOM 0 H SER A 80 -6.685 -5.833 0.202 1.00 0.38 H new ATOM 0 HA SER A 80 -5.388 -4.797 -2.308 1.00 0.46 H new ATOM 0 HB2 SER A 80 -8.007 -5.190 -2.050 1.00 0.57 H new ATOM 0 HB3 SER A 80 -7.952 -3.748 -1.055 1.00 0.57 H new ATOM 0 HG SER A 80 -8.314 -3.249 -3.306 1.00 1.39 H new ATOM 458 N CYS A 81 -4.753 -2.538 -1.265 1.00 0.58 N ATOM 459 CA CYS A 81 -4.167 -1.374 -0.522 1.00 0.43 C ATOM 460 C CYS A 81 -5.294 -0.403 -0.167 1.00 0.41 C ATOM 461 O CYS A 81 -5.594 0.519 -0.906 1.00 0.52 O ATOM 462 CB CYS A 81 -3.115 -0.664 -1.385 1.00 0.54 C ATOM 463 SG CYS A 81 -1.799 -0.028 -0.313 1.00 0.98 S ATOM 0 H CYS A 81 -4.589 -2.537 -2.272 1.00 0.58 H new ATOM 0 HA CYS A 81 -3.680 -1.728 0.387 1.00 0.43 H new ATOM 0 HB2 CYS A 81 -2.701 -1.356 -2.118 1.00 0.54 H new ATOM 0 HB3 CYS A 81 -3.574 0.153 -1.942 1.00 0.54 H new ATOM 468 N ASN A 82 -5.929 -0.624 0.960 1.00 0.37 N ATOM 469 CA ASN A 82 -7.060 0.253 1.398 1.00 0.50 C ATOM 470 C ASN A 82 -6.675 1.732 1.253 1.00 0.46 C ATOM 471 O ASN A 82 -5.757 2.209 1.889 1.00 0.44 O ATOM 472 CB ASN A 82 -7.391 -0.059 2.857 1.00 0.60 C ATOM 473 CG ASN A 82 -8.770 0.505 3.196 1.00 0.87 C ATOM 474 OD1 ASN A 82 -8.965 1.703 3.184 1.00 1.57 O ATOM 475 ND2 ASN A 82 -9.744 -0.303 3.501 1.00 1.30 N ATOM 0 H ASN A 82 -5.708 -1.385 1.602 1.00 0.37 H new ATOM 0 HA ASN A 82 -7.931 0.062 0.772 1.00 0.50 H new ATOM 0 HB2 ASN A 82 -7.376 -1.136 3.023 1.00 0.60 H new ATOM 0 HB3 ASN A 82 -6.637 0.375 3.513 1.00 0.60 H new ATOM 0 HD21 ASN A 82 -10.665 0.072 3.728 1.00 1.30 H new ATOM 0 HD22 ASN A 82 -9.586 -1.311 3.513 1.00 1.30 H new ATOM 482 N SER A 83 -7.374 2.456 0.415 1.00 0.52 N ATOM 483 CA SER A 83 -7.055 3.908 0.214 1.00 0.53 C ATOM 484 C SER A 83 -7.494 4.731 1.439 1.00 0.56 C ATOM 485 O SER A 83 -7.000 5.823 1.667 1.00 0.64 O ATOM 486 CB SER A 83 -7.781 4.418 -1.032 1.00 0.61 C ATOM 487 OG SER A 83 -7.048 5.506 -1.587 1.00 1.33 O ATOM 0 H SER A 83 -8.154 2.106 -0.141 1.00 0.52 H new ATOM 0 HA SER A 83 -5.978 4.019 0.087 1.00 0.53 H new ATOM 0 HB2 SER A 83 -7.878 3.617 -1.765 1.00 0.61 H new ATOM 0 HB3 SER A 83 -8.791 4.738 -0.774 1.00 0.61 H new ATOM 0 HG SER A 83 -7.588 5.947 -2.275 1.00 1.33 H new ATOM 493 N PHE A 84 -8.413 4.223 2.226 1.00 0.57 N ATOM 494 CA PHE A 84 -8.883 4.977 3.433 1.00 0.61 C ATOM 495 C PHE A 84 -7.969 4.667 4.632 1.00 0.56 C ATOM 496 O PHE A 84 -7.627 5.545 5.401 1.00 0.56 O ATOM 497 CB PHE A 84 -10.329 4.573 3.762 1.00 0.73 C ATOM 498 CG PHE A 84 -11.179 4.619 2.507 1.00 0.80 C ATOM 499 CD1 PHE A 84 -11.672 5.842 2.037 1.00 1.36 C ATOM 500 CD2 PHE A 84 -11.470 3.437 1.815 1.00 1.18 C ATOM 501 CE1 PHE A 84 -12.456 5.883 0.876 1.00 1.59 C ATOM 502 CE2 PHE A 84 -12.254 3.479 0.654 1.00 1.28 C ATOM 503 CZ PHE A 84 -12.747 4.702 0.187 1.00 1.25 C ATOM 0 H PHE A 84 -8.859 3.317 2.084 1.00 0.57 H new ATOM 0 HA PHE A 84 -8.846 6.046 3.225 1.00 0.61 H new ATOM 0 HB2 PHE A 84 -10.347 3.569 4.187 1.00 0.73 H new ATOM 0 HB3 PHE A 84 -10.741 5.245 4.515 1.00 0.73 H new ATOM 0 HD1 PHE A 84 -11.448 6.755 2.569 1.00 1.36 H new ATOM 0 HD2 PHE A 84 -11.090 2.493 2.176 1.00 1.18 H new ATOM 0 HE1 PHE A 84 -12.835 6.827 0.514 1.00 1.59 H new ATOM 0 HE2 PHE A 84 -12.477 2.567 0.120 1.00 1.28 H new ATOM 0 HZ PHE A 84 -13.353 4.734 -0.706 1.00 1.25 H new ATOM 513 N LEU A 85 -7.579 3.422 4.795 1.00 0.54 N ATOM 514 CA LEU A 85 -6.690 3.037 5.944 1.00 0.54 C ATOM 515 C LEU A 85 -5.223 2.941 5.484 1.00 0.41 C ATOM 516 O LEU A 85 -4.317 2.825 6.301 1.00 0.41 O ATOM 517 CB LEU A 85 -7.126 1.672 6.480 1.00 0.65 C ATOM 518 CG LEU A 85 -8.447 1.798 7.237 1.00 0.85 C ATOM 519 CD1 LEU A 85 -9.606 1.911 6.245 1.00 1.83 C ATOM 520 CD2 LEU A 85 -8.637 0.550 8.093 1.00 1.44 C ATOM 0 H LEU A 85 -7.839 2.652 4.179 1.00 0.54 H new ATOM 0 HA LEU A 85 -6.773 3.798 6.720 1.00 0.54 H new ATOM 0 HB2 LEU A 85 -7.237 0.968 5.655 1.00 0.65 H new ATOM 0 HB3 LEU A 85 -6.357 1.270 7.140 1.00 0.65 H new ATOM 0 HG LEU A 85 -8.428 2.689 7.865 1.00 0.85 H new ATOM 0 HD11 LEU A 85 -10.545 2.001 6.791 1.00 1.83 H new ATOM 0 HD12 LEU A 85 -9.465 2.792 5.619 1.00 1.83 H new ATOM 0 HD13 LEU A 85 -9.635 1.021 5.617 1.00 1.83 H new ATOM 0 HD21 LEU A 85 -9.577 0.624 8.641 1.00 1.44 H new ATOM 0 HD22 LEU A 85 -8.659 -0.331 7.452 1.00 1.44 H new ATOM 0 HD23 LEU A 85 -7.811 0.464 8.799 1.00 1.44 H new ATOM 532 N LEU A 86 -4.985 2.968 4.189 1.00 0.34 N ATOM 533 CA LEU A 86 -3.592 2.858 3.656 1.00 0.29 C ATOM 534 C LEU A 86 -2.983 1.523 4.126 1.00 0.28 C ATOM 535 O LEU A 86 -1.932 1.487 4.751 1.00 0.36 O ATOM 536 CB LEU A 86 -2.757 4.052 4.157 1.00 0.35 C ATOM 537 CG LEU A 86 -3.398 5.368 3.699 1.00 0.41 C ATOM 538 CD1 LEU A 86 -2.642 6.542 4.317 1.00 0.48 C ATOM 539 CD2 LEU A 86 -3.326 5.475 2.175 1.00 0.45 C ATOM 0 H LEU A 86 -5.707 3.063 3.475 1.00 0.34 H new ATOM 0 HA LEU A 86 -3.598 2.878 2.566 1.00 0.29 H new ATOM 0 HB2 LEU A 86 -2.691 4.029 5.245 1.00 0.35 H new ATOM 0 HB3 LEU A 86 -1.739 3.981 3.774 1.00 0.35 H new ATOM 0 HG LEU A 86 -4.440 5.389 4.017 1.00 0.41 H new ATOM 0 HD11 LEU A 86 -3.096 7.478 3.993 1.00 0.48 H new ATOM 0 HD12 LEU A 86 -2.689 6.473 5.404 1.00 0.48 H new ATOM 0 HD13 LEU A 86 -1.601 6.514 3.996 1.00 0.48 H new ATOM 0 HD21 LEU A 86 -3.783 6.411 1.854 1.00 0.45 H new ATOM 0 HD22 LEU A 86 -2.284 5.452 1.857 1.00 0.45 H new ATOM 0 HD23 LEU A 86 -3.861 4.638 1.726 1.00 0.45 H new ATOM 551 N LYS A 87 -3.645 0.421 3.849 1.00 0.31 N ATOM 552 CA LYS A 87 -3.118 -0.912 4.297 1.00 0.39 C ATOM 553 C LYS A 87 -3.557 -2.024 3.332 1.00 0.51 C ATOM 554 O LYS A 87 -4.634 -1.975 2.760 1.00 1.07 O ATOM 555 CB LYS A 87 -3.662 -1.217 5.700 1.00 0.48 C ATOM 556 CG LYS A 87 -2.569 -0.960 6.744 1.00 1.23 C ATOM 557 CD LYS A 87 -3.111 -0.031 7.839 1.00 1.27 C ATOM 558 CE LYS A 87 -2.069 1.040 8.171 1.00 1.44 C ATOM 559 NZ LYS A 87 -2.048 2.062 7.084 1.00 2.07 N ATOM 0 H LYS A 87 -4.525 0.387 3.334 1.00 0.31 H new ATOM 0 HA LYS A 87 -2.029 -0.874 4.311 1.00 0.39 H new ATOM 0 HB2 LYS A 87 -4.531 -0.592 5.908 1.00 0.48 H new ATOM 0 HB3 LYS A 87 -3.994 -2.254 5.755 1.00 0.48 H new ATOM 0 HG2 LYS A 87 -2.242 -1.903 7.182 1.00 1.23 H new ATOM 0 HG3 LYS A 87 -1.697 -0.509 6.269 1.00 1.23 H new ATOM 0 HD2 LYS A 87 -4.036 0.439 7.505 1.00 1.27 H new ATOM 0 HD3 LYS A 87 -3.351 -0.608 8.732 1.00 1.27 H new ATOM 0 HE2 LYS A 87 -2.307 1.512 9.125 1.00 1.44 H new ATOM 0 HE3 LYS A 87 -1.084 0.585 8.277 1.00 1.44 H new ATOM 0 HZ1 LYS A 87 -1.164 2.607 7.137 1.00 2.07 H new ATOM 0 HZ2 LYS A 87 -2.108 1.588 6.160 1.00 2.07 H new ATOM 0 HZ3 LYS A 87 -2.858 2.705 7.196 1.00 2.07 H new ATOM 573 N CYS A 88 -2.730 -3.032 3.158 1.00 0.36 N ATOM 574 CA CYS A 88 -3.090 -4.165 2.245 1.00 0.41 C ATOM 575 C CYS A 88 -4.106 -5.070 2.944 1.00 0.45 C ATOM 576 O CYS A 88 -3.748 -6.073 3.537 1.00 0.68 O ATOM 577 CB CYS A 88 -1.846 -4.990 1.900 1.00 0.57 C ATOM 578 SG CYS A 88 -0.764 -4.030 0.815 1.00 1.05 S ATOM 0 H CYS A 88 -1.820 -3.117 3.611 1.00 0.36 H new ATOM 0 HA CYS A 88 -3.513 -3.757 1.327 1.00 0.41 H new ATOM 0 HB2 CYS A 88 -1.314 -5.263 2.811 1.00 0.57 H new ATOM 0 HB3 CYS A 88 -2.138 -5.919 1.410 1.00 0.57 H new ATOM 583 N LEU A 89 -5.363 -4.724 2.881 1.00 0.44 N ATOM 584 CA LEU A 89 -6.408 -5.561 3.542 1.00 0.58 C ATOM 585 C LEU A 89 -6.966 -6.577 2.537 1.00 0.94 C ATOM 586 O LEU A 89 -6.808 -7.762 2.782 1.00 1.57 O ATOM 587 CB LEU A 89 -7.532 -4.659 4.059 1.00 0.90 C ATOM 588 CG LEU A 89 -7.012 -3.811 5.217 1.00 1.78 C ATOM 589 CD1 LEU A 89 -7.993 -2.673 5.489 1.00 2.47 C ATOM 590 CD2 LEU A 89 -6.884 -4.680 6.470 1.00 2.29 C ATOM 591 OXT LEU A 89 -7.527 -6.157 1.533 1.00 1.56 O ATOM 0 H LEU A 89 -5.713 -3.896 2.399 1.00 0.44 H new ATOM 0 HA LEU A 89 -5.968 -6.099 4.382 1.00 0.58 H new ATOM 0 HB2 LEU A 89 -7.894 -4.016 3.257 1.00 0.90 H new ATOM 0 HB3 LEU A 89 -8.376 -5.265 4.388 1.00 0.90 H new ATOM 0 HG LEU A 89 -6.036 -3.401 4.958 1.00 1.78 H new ATOM 0 HD11 LEU A 89 -7.625 -2.065 6.316 1.00 2.47 H new ATOM 0 HD12 LEU A 89 -8.088 -2.054 4.597 1.00 2.47 H new ATOM 0 HD13 LEU A 89 -8.967 -3.087 5.749 1.00 2.47 H new ATOM 0 HD21 LEU A 89 -6.513 -4.074 7.297 1.00 2.29 H new ATOM 0 HD22 LEU A 89 -7.860 -5.089 6.730 1.00 2.29 H new ATOM 0 HD23 LEU A 89 -6.188 -5.496 6.277 1.00 2.29 H new