USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=5 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 Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 60 GLN : amide:sc= 1.16 K(o=1.2,f=-0.32) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 LYS NZ :NH3+ 167:sc= 1.1 (180deg=0.2) USER MOD Single : A 79 THR OG1 : rot -70:sc= -2.58! USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD Single : A 82 ASN : amide:sc= -1.06 K(o=-1.1,f=-12!) USER MOD Single : A 83 SER OG : rot 79:sc= 0.0584 USER MOD Single : A 87 LYS NZ :NH3+ 151:sc= 0.811 (180deg=-0.817) USER MOD ----------------------------------------------------------------- ATOM 48 N VAL A 52 6.901 -4.051 -6.428 1.00 1.27 N ATOM 49 CA VAL A 52 7.648 -3.517 -5.243 1.00 1.07 C ATOM 50 C VAL A 52 7.734 -4.624 -4.171 1.00 0.87 C ATOM 51 O VAL A 52 7.129 -5.671 -4.329 1.00 0.81 O ATOM 52 CB VAL A 52 6.886 -2.294 -4.700 1.00 1.21 C ATOM 53 CG1 VAL A 52 6.873 -1.188 -5.756 1.00 1.83 C ATOM 54 CG2 VAL A 52 5.446 -2.691 -4.374 1.00 1.44 C ATOM 0 HA VAL A 52 8.658 -3.216 -5.520 1.00 1.07 H new ATOM 0 HB VAL A 52 7.381 -1.935 -3.798 1.00 1.21 H new ATOM 0 HG11 VAL A 52 6.333 -0.323 -5.370 1.00 1.83 H new ATOM 0 HG12 VAL A 52 7.897 -0.900 -5.994 1.00 1.83 H new ATOM 0 HG13 VAL A 52 6.379 -1.551 -6.657 1.00 1.83 H new ATOM 0 HG21 VAL A 52 4.908 -1.825 -3.990 1.00 1.44 H new ATOM 0 HG22 VAL A 52 4.955 -3.052 -5.278 1.00 1.44 H new ATOM 0 HG23 VAL A 52 5.447 -3.480 -3.622 1.00 1.44 H new ATOM 64 N PRO A 53 8.473 -4.382 -3.105 1.00 0.82 N ATOM 65 CA PRO A 53 8.626 -5.370 -2.009 1.00 0.70 C ATOM 66 C PRO A 53 7.243 -5.833 -1.521 1.00 0.58 C ATOM 67 O PRO A 53 6.368 -5.032 -1.246 1.00 0.86 O ATOM 68 CB PRO A 53 9.410 -4.654 -0.901 1.00 0.77 C ATOM 69 CG PRO A 53 9.727 -3.232 -1.403 1.00 0.92 C ATOM 70 CD PRO A 53 9.226 -3.128 -2.851 1.00 0.95 C ATOM 0 HA PRO A 53 9.156 -6.266 -2.333 1.00 0.70 H new ATOM 0 HB2 PRO A 53 8.826 -4.615 0.018 1.00 0.77 H new ATOM 0 HB3 PRO A 53 10.329 -5.193 -0.672 1.00 0.77 H new ATOM 0 HG2 PRO A 53 9.239 -2.487 -0.775 1.00 0.92 H new ATOM 0 HG3 PRO A 53 10.799 -3.039 -1.354 1.00 0.92 H new ATOM 0 HD2 PRO A 53 8.588 -2.254 -2.983 1.00 0.95 H new ATOM 0 HD3 PRO A 53 10.058 -3.023 -3.547 1.00 0.95 H new ATOM 78 N MET A 54 7.039 -7.125 -1.442 1.00 0.55 N ATOM 79 CA MET A 54 5.713 -7.669 -1.004 1.00 0.55 C ATOM 80 C MET A 54 5.373 -7.200 0.419 1.00 0.50 C ATOM 81 O MET A 54 6.161 -7.340 1.338 1.00 0.70 O ATOM 82 CB MET A 54 5.756 -9.201 -1.041 1.00 0.79 C ATOM 83 CG MET A 54 4.357 -9.754 -1.332 1.00 1.38 C ATOM 84 SD MET A 54 4.456 -10.922 -2.713 1.00 1.55 S ATOM 85 CE MET A 54 2.840 -10.556 -3.440 1.00 1.49 C ATOM 0 H MET A 54 7.739 -7.833 -1.664 1.00 0.55 H new ATOM 0 HA MET A 54 4.944 -7.301 -1.683 1.00 0.55 H new ATOM 0 HB2 MET A 54 6.456 -9.536 -1.807 1.00 0.79 H new ATOM 0 HB3 MET A 54 6.118 -9.587 -0.088 1.00 0.79 H new ATOM 0 HG2 MET A 54 3.958 -10.251 -0.448 1.00 1.38 H new ATOM 0 HG3 MET A 54 3.674 -8.940 -1.576 1.00 1.38 H new ATOM 0 HE1 MET A 54 2.689 -11.177 -4.323 1.00 1.49 H new ATOM 0 HE2 MET A 54 2.057 -10.766 -2.711 1.00 1.49 H new ATOM 0 HE3 MET A 54 2.799 -9.505 -3.724 1.00 1.49 H new ATOM 95 N CYS A 55 4.195 -6.656 0.600 1.00 0.45 N ATOM 96 CA CYS A 55 3.767 -6.185 1.954 1.00 0.58 C ATOM 97 C CYS A 55 3.032 -7.312 2.687 1.00 0.60 C ATOM 98 O CYS A 55 2.528 -8.241 2.074 1.00 1.19 O ATOM 99 CB CYS A 55 2.826 -4.984 1.812 1.00 0.78 C ATOM 100 SG CYS A 55 3.403 -3.653 2.891 1.00 1.09 S ATOM 0 H CYS A 55 3.506 -6.517 -0.139 1.00 0.45 H new ATOM 0 HA CYS A 55 4.650 -5.893 2.522 1.00 0.58 H new ATOM 0 HB2 CYS A 55 2.802 -4.645 0.776 1.00 0.78 H new ATOM 0 HB3 CYS A 55 1.808 -5.270 2.078 1.00 0.78 H new ATOM 105 N ASP A 56 2.952 -7.234 3.990 1.00 0.57 N ATOM 106 CA ASP A 56 2.235 -8.293 4.760 1.00 0.53 C ATOM 107 C ASP A 56 0.711 -8.072 4.654 1.00 0.49 C ATOM 108 O ASP A 56 0.246 -7.210 3.922 1.00 0.52 O ATOM 109 CB ASP A 56 2.680 -8.249 6.226 1.00 0.61 C ATOM 110 CG ASP A 56 2.748 -9.677 6.770 1.00 1.16 C ATOM 111 OD1 ASP A 56 1.711 -10.187 7.159 1.00 1.73 O ATOM 112 OD2 ASP A 56 3.831 -10.238 6.775 1.00 1.69 O ATOM 0 H ASP A 56 3.352 -6.484 4.553 1.00 0.57 H new ATOM 0 HA ASP A 56 2.476 -9.272 4.347 1.00 0.53 H new ATOM 0 HB2 ASP A 56 3.655 -7.768 6.309 1.00 0.61 H new ATOM 0 HB3 ASP A 56 1.980 -7.655 6.814 1.00 0.61 H new ATOM 117 N ALA A 57 -0.070 -8.849 5.366 1.00 0.52 N ATOM 118 CA ALA A 57 -1.557 -8.695 5.296 1.00 0.57 C ATOM 119 C ALA A 57 -2.031 -7.653 6.319 1.00 0.59 C ATOM 120 O ALA A 57 -1.904 -7.837 7.517 1.00 1.25 O ATOM 121 CB ALA A 57 -2.224 -10.047 5.579 1.00 0.71 C ATOM 0 H ALA A 57 0.259 -9.583 5.993 1.00 0.52 H new ATOM 0 HA ALA A 57 -1.835 -8.355 4.298 1.00 0.57 H new ATOM 0 HB1 ALA A 57 -3.307 -9.936 5.528 1.00 0.71 H new ATOM 0 HB2 ALA A 57 -1.899 -10.776 4.837 1.00 0.71 H new ATOM 0 HB3 ALA A 57 -1.941 -10.391 6.574 1.00 0.71 H new ATOM 127 N GLY A 58 -2.587 -6.562 5.848 1.00 0.59 N ATOM 128 CA GLY A 58 -3.087 -5.495 6.774 1.00 0.62 C ATOM 129 C GLY A 58 -2.009 -4.427 7.009 1.00 0.58 C ATOM 130 O GLY A 58 -2.126 -3.623 7.920 1.00 1.09 O ATOM 0 H GLY A 58 -2.717 -6.363 4.856 1.00 0.59 H new ATOM 0 HA2 GLY A 58 -3.979 -5.031 6.353 1.00 0.62 H new ATOM 0 HA3 GLY A 58 -3.378 -5.940 7.726 1.00 0.62 H new ATOM 134 N GLU A 59 -0.966 -4.396 6.205 1.00 0.51 N ATOM 135 CA GLU A 59 0.106 -3.366 6.400 1.00 0.42 C ATOM 136 C GLU A 59 -0.025 -2.248 5.350 1.00 0.36 C ATOM 137 O GLU A 59 -0.707 -2.399 4.350 1.00 0.45 O ATOM 138 CB GLU A 59 1.488 -4.029 6.291 1.00 0.44 C ATOM 139 CG GLU A 59 2.303 -3.784 7.578 1.00 0.77 C ATOM 140 CD GLU A 59 1.918 -2.446 8.219 1.00 1.06 C ATOM 141 OE1 GLU A 59 2.307 -1.420 7.686 1.00 1.53 O ATOM 142 OE2 GLU A 59 1.214 -2.468 9.218 1.00 1.87 O ATOM 0 H GLU A 59 -0.814 -5.037 5.427 1.00 0.51 H new ATOM 0 HA GLU A 59 -0.005 -2.926 7.391 1.00 0.42 H new ATOM 0 HB2 GLU A 59 1.373 -5.100 6.124 1.00 0.44 H new ATOM 0 HB3 GLU A 59 2.024 -3.628 5.431 1.00 0.44 H new ATOM 0 HG2 GLU A 59 2.128 -4.595 8.285 1.00 0.77 H new ATOM 0 HG3 GLU A 59 3.368 -3.788 7.346 1.00 0.77 H new ATOM 149 N GLN A 60 0.622 -1.124 5.580 1.00 0.36 N ATOM 150 CA GLN A 60 0.544 0.028 4.619 1.00 0.37 C ATOM 151 C GLN A 60 1.294 -0.307 3.323 1.00 0.34 C ATOM 152 O GLN A 60 2.422 -0.758 3.347 1.00 0.38 O ATOM 153 CB GLN A 60 1.161 1.275 5.263 1.00 0.43 C ATOM 154 CG GLN A 60 0.390 2.522 4.809 1.00 0.53 C ATOM 155 CD GLN A 60 1.222 3.770 5.103 1.00 0.81 C ATOM 156 OE1 GLN A 60 1.445 4.111 6.242 1.00 1.43 O ATOM 157 NE2 GLN A 60 1.691 4.474 4.116 1.00 0.95 N ATOM 0 H GLN A 60 1.205 -0.955 6.400 1.00 0.36 H new ATOM 0 HA GLN A 60 -0.502 0.219 4.380 1.00 0.37 H new ATOM 0 HB2 GLN A 60 1.128 1.190 6.349 1.00 0.43 H new ATOM 0 HB3 GLN A 60 2.210 1.361 4.981 1.00 0.43 H new ATOM 0 HG2 GLN A 60 0.172 2.460 3.743 1.00 0.53 H new ATOM 0 HG3 GLN A 60 -0.567 2.580 5.327 1.00 0.53 H new ATOM 0 HE21 GLN A 60 1.506 4.190 3.154 1.00 0.95 H new ATOM 0 HE22 GLN A 60 2.244 5.310 4.304 1.00 0.95 H new ATOM 166 N CYS A 61 0.667 -0.087 2.193 1.00 0.33 N ATOM 167 CA CYS A 61 1.328 -0.396 0.882 1.00 0.35 C ATOM 168 C CYS A 61 1.374 0.849 -0.025 1.00 0.33 C ATOM 169 O CYS A 61 1.671 0.747 -1.205 1.00 0.33 O ATOM 170 CB CYS A 61 0.543 -1.508 0.175 1.00 0.44 C ATOM 171 SG CYS A 61 -1.224 -1.336 0.535 1.00 0.49 S ATOM 0 H CYS A 61 -0.276 0.294 2.120 1.00 0.33 H new ATOM 0 HA CYS A 61 2.351 -0.716 1.077 1.00 0.35 H new ATOM 0 HB2 CYS A 61 0.711 -1.457 -0.901 1.00 0.44 H new ATOM 0 HB3 CYS A 61 0.898 -2.484 0.507 1.00 0.44 H new ATOM 176 N ALA A 62 1.096 2.021 0.504 1.00 0.33 N ATOM 177 CA ALA A 62 1.130 3.259 -0.341 1.00 0.34 C ATOM 178 C ALA A 62 1.160 4.515 0.549 1.00 0.38 C ATOM 179 O ALA A 62 0.721 4.492 1.684 1.00 0.45 O ATOM 180 CB ALA A 62 -0.121 3.291 -1.227 1.00 0.35 C ATOM 0 H ALA A 62 0.848 2.172 1.482 1.00 0.33 H new ATOM 0 HA ALA A 62 2.028 3.247 -0.959 1.00 0.34 H new ATOM 0 HB1 ALA A 62 -0.106 4.188 -1.846 1.00 0.35 H new ATOM 0 HB2 ALA A 62 -0.136 2.409 -1.867 1.00 0.35 H new ATOM 0 HB3 ALA A 62 -1.012 3.299 -0.599 1.00 0.35 H new ATOM 186 N VAL A 63 1.678 5.611 0.039 1.00 0.39 N ATOM 187 CA VAL A 63 1.743 6.880 0.841 1.00 0.42 C ATOM 188 C VAL A 63 0.797 7.932 0.237 1.00 0.26 C ATOM 189 O VAL A 63 0.770 8.142 -0.966 1.00 0.50 O ATOM 190 CB VAL A 63 3.182 7.427 0.856 1.00 0.58 C ATOM 191 CG1 VAL A 63 4.108 6.412 1.520 1.00 0.99 C ATOM 192 CG2 VAL A 63 3.674 7.682 -0.575 1.00 0.59 C ATOM 0 H VAL A 63 2.061 5.681 -0.904 1.00 0.39 H new ATOM 0 HA VAL A 63 1.435 6.663 1.864 1.00 0.42 H new ATOM 0 HB VAL A 63 3.190 8.364 1.412 1.00 0.58 H new ATOM 0 HG11 VAL A 63 5.126 6.801 1.530 1.00 0.99 H new ATOM 0 HG12 VAL A 63 3.778 6.233 2.543 1.00 0.99 H new ATOM 0 HG13 VAL A 63 4.082 5.476 0.962 1.00 0.99 H new ATOM 0 HG21 VAL A 63 4.693 8.068 -0.546 1.00 0.59 H new ATOM 0 HG22 VAL A 63 3.656 6.749 -1.138 1.00 0.59 H new ATOM 0 HG23 VAL A 63 3.023 8.410 -1.059 1.00 0.59 H new ATOM 202 N ARG A 64 0.023 8.592 1.067 1.00 0.45 N ATOM 203 CA ARG A 64 -0.926 9.636 0.562 1.00 0.39 C ATOM 204 C ARG A 64 -0.206 10.988 0.459 1.00 0.39 C ATOM 205 O ARG A 64 0.272 11.522 1.444 1.00 0.59 O ATOM 206 CB ARG A 64 -2.107 9.757 1.532 1.00 0.61 C ATOM 207 CG ARG A 64 -3.120 10.774 0.995 1.00 1.33 C ATOM 208 CD ARG A 64 -4.241 10.961 2.019 1.00 1.68 C ATOM 209 NE ARG A 64 -5.468 10.249 1.547 1.00 2.30 N ATOM 210 CZ ARG A 64 -5.588 8.970 1.732 1.00 2.84 C ATOM 211 NH1 ARG A 64 -5.913 8.520 2.903 1.00 3.58 N ATOM 212 NH2 ARG A 64 -5.394 8.157 0.741 1.00 3.11 N ATOM 0 H ARG A 64 0.008 8.451 2.077 1.00 0.45 H new ATOM 0 HA ARG A 64 -1.289 9.349 -0.425 1.00 0.39 H new ATOM 0 HB2 ARG A 64 -2.586 8.786 1.659 1.00 0.61 H new ATOM 0 HB3 ARG A 64 -1.752 10.068 2.514 1.00 0.61 H new ATOM 0 HG2 ARG A 64 -2.628 11.727 0.800 1.00 1.33 H new ATOM 0 HG3 ARG A 64 -3.532 10.428 0.047 1.00 1.33 H new ATOM 0 HD2 ARG A 64 -3.931 10.571 2.989 1.00 1.68 H new ATOM 0 HD3 ARG A 64 -4.452 12.022 2.154 1.00 1.68 H new ATOM 0 HE ARG A 64 -6.211 10.769 1.080 1.00 2.30 H new ATOM 0 HH11 ARG A 64 -6.073 9.170 3.673 1.00 3.58 H new ATOM 0 HH12 ARG A 64 -6.009 7.516 3.055 1.00 3.58 H new ATOM 0 HH21 ARG A 64 -5.148 8.523 -0.179 1.00 3.11 H new ATOM 0 HH22 ARG A 64 -5.487 7.151 0.881 1.00 3.11 H new ATOM 226 N LYS A 65 -0.133 11.546 -0.724 1.00 0.48 N ATOM 227 CA LYS A 65 0.549 12.867 -0.901 1.00 0.63 C ATOM 228 C LYS A 65 -0.367 13.811 -1.692 1.00 0.86 C ATOM 229 O LYS A 65 -0.557 13.654 -2.888 1.00 1.70 O ATOM 230 CB LYS A 65 1.893 12.704 -1.646 1.00 0.76 C ATOM 231 CG LYS A 65 2.169 11.228 -1.983 1.00 0.86 C ATOM 232 CD LYS A 65 2.980 11.141 -3.282 1.00 1.05 C ATOM 233 CE LYS A 65 4.478 11.070 -2.961 1.00 1.83 C ATOM 234 NZ LYS A 65 5.118 12.382 -3.278 1.00 2.47 N ATOM 0 H LYS A 65 -0.518 11.143 -1.578 1.00 0.48 H new ATOM 0 HA LYS A 65 0.754 13.285 0.085 1.00 0.63 H new ATOM 0 HB2 LYS A 65 1.876 13.292 -2.564 1.00 0.76 H new ATOM 0 HB3 LYS A 65 2.703 13.096 -1.031 1.00 0.76 H new ATOM 0 HG2 LYS A 65 2.716 10.754 -1.168 1.00 0.86 H new ATOM 0 HG3 LYS A 65 1.229 10.687 -2.092 1.00 0.86 H new ATOM 0 HD2 LYS A 65 2.679 10.261 -3.850 1.00 1.05 H new ATOM 0 HD3 LYS A 65 2.774 12.010 -3.908 1.00 1.05 H new ATOM 0 HE2 LYS A 65 4.624 10.827 -1.909 1.00 1.83 H new ATOM 0 HE3 LYS A 65 4.948 10.275 -3.540 1.00 1.83 H new ATOM 0 HZ1 LYS A 65 6.134 12.334 -3.060 1.00 2.47 H new ATOM 0 HZ2 LYS A 65 4.990 12.596 -4.288 1.00 2.47 H new ATOM 0 HZ3 LYS A 65 4.676 13.131 -2.707 1.00 2.47 H new ATOM 248 N GLY A 66 -0.939 14.790 -1.028 1.00 1.04 N ATOM 249 CA GLY A 66 -1.849 15.759 -1.721 1.00 1.27 C ATOM 250 C GLY A 66 -2.968 15.007 -2.444 1.00 1.25 C ATOM 251 O GLY A 66 -3.799 14.368 -1.826 1.00 1.76 O ATOM 0 H GLY A 66 -0.813 14.960 -0.030 1.00 1.04 H new ATOM 0 HA2 GLY A 66 -2.276 16.451 -0.995 1.00 1.27 H new ATOM 0 HA3 GLY A 66 -1.281 16.356 -2.435 1.00 1.27 H new ATOM 255 N ALA A 67 -2.994 15.079 -3.751 1.00 1.22 N ATOM 256 CA ALA A 67 -4.057 14.371 -4.525 1.00 1.42 C ATOM 257 C ALA A 67 -3.462 13.152 -5.259 1.00 0.91 C ATOM 258 O ALA A 67 -3.975 12.724 -6.283 1.00 1.34 O ATOM 259 CB ALA A 67 -4.669 15.349 -5.533 1.00 2.07 C ATOM 0 H ALA A 67 -2.323 15.599 -4.316 1.00 1.22 H new ATOM 0 HA ALA A 67 -4.830 14.015 -3.844 1.00 1.42 H new ATOM 0 HB1 ALA A 67 -5.447 14.843 -6.105 1.00 2.07 H new ATOM 0 HB2 ALA A 67 -5.102 16.196 -5.001 1.00 2.07 H new ATOM 0 HB3 ALA A 67 -3.894 15.705 -6.212 1.00 2.07 H new ATOM 265 N ARG A 68 -2.390 12.585 -4.747 1.00 0.53 N ATOM 266 CA ARG A 68 -1.770 11.394 -5.414 1.00 0.80 C ATOM 267 C ARG A 68 -1.302 10.382 -4.351 1.00 0.71 C ATOM 268 O ARG A 68 -1.036 10.735 -3.213 1.00 1.00 O ATOM 269 CB ARG A 68 -0.581 11.855 -6.268 1.00 1.38 C ATOM 270 CG ARG A 68 -0.829 11.483 -7.737 1.00 1.89 C ATOM 271 CD ARG A 68 -1.489 12.659 -8.465 1.00 2.64 C ATOM 272 NE ARG A 68 -2.971 12.461 -8.488 1.00 3.11 N ATOM 273 CZ ARG A 68 -3.578 12.207 -9.606 1.00 3.73 C ATOM 274 NH1 ARG A 68 -3.915 13.180 -10.391 1.00 3.93 N ATOM 275 NH2 ARG A 68 -3.852 10.983 -9.928 1.00 4.43 N ATOM 0 H ARG A 68 -1.920 12.897 -3.897 1.00 0.53 H new ATOM 0 HA ARG A 68 -2.506 10.909 -6.055 1.00 0.80 H new ATOM 0 HB2 ARG A 68 -0.447 12.933 -6.172 1.00 1.38 H new ATOM 0 HB3 ARG A 68 0.338 11.387 -5.914 1.00 1.38 H new ATOM 0 HG2 ARG A 68 0.113 11.226 -8.221 1.00 1.89 H new ATOM 0 HG3 ARG A 68 -1.468 10.602 -7.796 1.00 1.89 H new ATOM 0 HD2 ARG A 68 -1.244 13.595 -7.963 1.00 2.64 H new ATOM 0 HD3 ARG A 68 -1.105 12.733 -9.483 1.00 2.64 H new ATOM 0 HE ARG A 68 -3.506 12.526 -7.622 1.00 3.11 H new ATOM 0 HH11 ARG A 68 -3.703 14.143 -10.130 1.00 3.93 H new ATOM 0 HH12 ARG A 68 -4.392 12.984 -11.271 1.00 3.93 H new ATOM 0 HH21 ARG A 68 -3.591 10.220 -9.303 1.00 4.43 H new ATOM 0 HH22 ARG A 68 -4.329 10.781 -10.807 1.00 4.43 H new ATOM 289 N ILE A 69 -1.212 9.123 -4.718 1.00 0.51 N ATOM 290 CA ILE A 69 -0.779 8.072 -3.741 1.00 0.43 C ATOM 291 C ILE A 69 0.543 7.429 -4.203 1.00 0.46 C ATOM 292 O ILE A 69 0.747 7.176 -5.378 1.00 0.60 O ATOM 293 CB ILE A 69 -1.874 6.993 -3.637 1.00 0.47 C ATOM 294 CG1 ILE A 69 -3.231 7.646 -3.332 1.00 0.50 C ATOM 295 CG2 ILE A 69 -1.530 6.012 -2.513 1.00 0.49 C ATOM 296 CD1 ILE A 69 -3.183 8.344 -1.970 1.00 0.52 C ATOM 0 H ILE A 69 -1.421 8.778 -5.655 1.00 0.51 H new ATOM 0 HA ILE A 69 -0.623 8.532 -2.765 1.00 0.43 H new ATOM 0 HB ILE A 69 -1.931 6.461 -4.587 1.00 0.47 H new ATOM 0 HG12 ILE A 69 -3.480 8.367 -4.111 1.00 0.50 H new ATOM 0 HG13 ILE A 69 -4.016 6.890 -3.335 1.00 0.50 H new ATOM 0 HG21 ILE A 69 -2.307 5.251 -2.444 1.00 0.49 H new ATOM 0 HG22 ILE A 69 -0.573 5.535 -2.726 1.00 0.49 H new ATOM 0 HG23 ILE A 69 -1.464 6.550 -1.568 1.00 0.49 H new ATOM 0 HD11 ILE A 69 -4.149 8.804 -1.763 1.00 0.52 H new ATOM 0 HD12 ILE A 69 -2.955 7.613 -1.194 1.00 0.52 H new ATOM 0 HD13 ILE A 69 -2.410 9.113 -1.982 1.00 0.52 H new ATOM 308 N GLY A 70 1.440 7.166 -3.278 1.00 0.44 N ATOM 309 CA GLY A 70 2.756 6.537 -3.636 1.00 0.52 C ATOM 310 C GLY A 70 2.768 5.068 -3.206 1.00 0.56 C ATOM 311 O GLY A 70 2.847 4.775 -2.034 1.00 1.02 O ATOM 0 H GLY A 70 1.316 7.361 -2.285 1.00 0.44 H new ATOM 0 HA2 GLY A 70 2.924 6.611 -4.710 1.00 0.52 H new ATOM 0 HA3 GLY A 70 3.570 7.074 -3.148 1.00 0.52 H new ATOM 315 N LYS A 71 2.697 4.146 -4.141 1.00 0.40 N ATOM 316 CA LYS A 71 2.712 2.684 -3.771 1.00 0.38 C ATOM 317 C LYS A 71 4.014 2.354 -3.015 1.00 0.36 C ATOM 318 O LYS A 71 5.064 2.903 -3.305 1.00 0.45 O ATOM 319 CB LYS A 71 2.621 1.832 -5.047 1.00 0.50 C ATOM 320 CG LYS A 71 2.012 0.460 -4.720 1.00 0.69 C ATOM 321 CD LYS A 71 2.931 -0.647 -5.248 1.00 1.07 C ATOM 322 CE LYS A 71 2.183 -1.988 -5.275 1.00 0.98 C ATOM 323 NZ LYS A 71 2.439 -2.680 -6.576 1.00 1.81 N ATOM 0 H LYS A 71 2.630 4.338 -5.141 1.00 0.40 H new ATOM 0 HA LYS A 71 1.860 2.463 -3.128 1.00 0.38 H new ATOM 0 HB2 LYS A 71 2.010 2.342 -5.792 1.00 0.50 H new ATOM 0 HB3 LYS A 71 3.613 1.705 -5.481 1.00 0.50 H new ATOM 0 HG2 LYS A 71 1.881 0.356 -3.643 1.00 0.69 H new ATOM 0 HG3 LYS A 71 1.023 0.372 -5.171 1.00 0.69 H new ATOM 0 HD2 LYS A 71 3.277 -0.395 -6.250 1.00 1.07 H new ATOM 0 HD3 LYS A 71 3.815 -0.728 -4.616 1.00 1.07 H new ATOM 0 HE2 LYS A 71 2.512 -2.616 -4.447 1.00 0.98 H new ATOM 0 HE3 LYS A 71 1.114 -1.822 -5.144 1.00 0.98 H new ATOM 0 HZ1 LYS A 71 2.122 -3.668 -6.512 1.00 1.81 H new ATOM 0 HZ2 LYS A 71 1.916 -2.197 -7.335 1.00 1.81 H new ATOM 0 HZ3 LYS A 71 3.457 -2.656 -6.788 1.00 1.81 H new ATOM 337 N LEU A 72 3.951 1.473 -2.041 1.00 0.34 N ATOM 338 CA LEU A 72 5.182 1.119 -1.256 1.00 0.38 C ATOM 339 C LEU A 72 5.489 -0.376 -1.396 1.00 0.38 C ATOM 340 O LEU A 72 6.515 -0.760 -1.925 1.00 0.61 O ATOM 341 CB LEU A 72 4.972 1.450 0.230 1.00 0.42 C ATOM 342 CG LEU A 72 4.482 2.893 0.391 1.00 0.39 C ATOM 343 CD1 LEU A 72 4.345 3.223 1.876 1.00 0.59 C ATOM 344 CD2 LEU A 72 5.488 3.856 -0.233 1.00 0.59 C ATOM 0 H LEU A 72 3.102 0.984 -1.756 1.00 0.34 H new ATOM 0 HA LEU A 72 6.018 1.699 -1.647 1.00 0.38 H new ATOM 0 HB2 LEU A 72 4.246 0.762 0.663 1.00 0.42 H new ATOM 0 HB3 LEU A 72 5.906 1.313 0.775 1.00 0.42 H new ATOM 0 HG LEU A 72 3.517 2.996 -0.106 1.00 0.39 H new ATOM 0 HD11 LEU A 72 3.996 4.249 1.990 1.00 0.59 H new ATOM 0 HD12 LEU A 72 3.627 2.543 2.335 1.00 0.59 H new ATOM 0 HD13 LEU A 72 5.313 3.112 2.364 1.00 0.59 H new ATOM 0 HD21 LEU A 72 5.133 4.880 -0.115 1.00 0.59 H new ATOM 0 HD22 LEU A 72 6.452 3.747 0.263 1.00 0.59 H new ATOM 0 HD23 LEU A 72 5.598 3.630 -1.294 1.00 0.59 H new ATOM 356 N CYS A 73 4.612 -1.223 -0.915 1.00 0.42 N ATOM 357 CA CYS A 73 4.850 -2.700 -1.003 1.00 0.41 C ATOM 358 C CYS A 73 3.635 -3.387 -1.643 1.00 0.39 C ATOM 359 O CYS A 73 2.505 -2.969 -1.454 1.00 0.57 O ATOM 360 CB CYS A 73 5.095 -3.266 0.402 1.00 0.48 C ATOM 361 SG CYS A 73 4.189 -2.289 1.625 1.00 0.97 S ATOM 0 H CYS A 73 3.738 -0.955 -0.463 1.00 0.42 H new ATOM 0 HA CYS A 73 5.727 -2.888 -1.622 1.00 0.41 H new ATOM 0 HB2 CYS A 73 4.774 -4.307 0.445 1.00 0.48 H new ATOM 0 HB3 CYS A 73 6.161 -3.251 0.629 1.00 0.48 H new ATOM 366 N ASP A 74 3.862 -4.436 -2.402 1.00 0.34 N ATOM 367 CA ASP A 74 2.733 -5.155 -3.073 1.00 0.42 C ATOM 368 C ASP A 74 1.891 -5.906 -2.029 1.00 0.42 C ATOM 369 O ASP A 74 2.415 -6.561 -1.144 1.00 0.88 O ATOM 370 CB ASP A 74 3.294 -6.138 -4.113 1.00 0.52 C ATOM 371 CG ASP A 74 3.459 -5.425 -5.459 1.00 0.93 C ATOM 372 OD1 ASP A 74 2.449 -5.151 -6.094 1.00 1.43 O ATOM 373 OD2 ASP A 74 4.583 -5.146 -5.832 1.00 1.32 O ATOM 0 H ASP A 74 4.787 -4.825 -2.585 1.00 0.34 H new ATOM 0 HA ASP A 74 2.094 -4.430 -3.577 1.00 0.42 H new ATOM 0 HB2 ASP A 74 4.254 -6.529 -3.777 1.00 0.52 H new ATOM 0 HB3 ASP A 74 2.623 -6.990 -4.221 1.00 0.52 H new ATOM 378 N CYS A 75 0.587 -5.798 -2.123 1.00 0.54 N ATOM 379 CA CYS A 75 -0.311 -6.483 -1.135 1.00 0.58 C ATOM 380 C CYS A 75 -0.365 -7.992 -1.406 1.00 0.54 C ATOM 381 O CYS A 75 -0.393 -8.414 -2.549 1.00 0.54 O ATOM 382 CB CYS A 75 -1.726 -5.903 -1.240 1.00 0.76 C ATOM 383 SG CYS A 75 -1.702 -4.191 -0.663 1.00 0.85 S ATOM 0 H CYS A 75 0.103 -5.263 -2.844 1.00 0.54 H new ATOM 0 HA CYS A 75 0.088 -6.318 -0.134 1.00 0.58 H new ATOM 0 HB2 CYS A 75 -2.076 -5.948 -2.271 1.00 0.76 H new ATOM 0 HB3 CYS A 75 -2.420 -6.493 -0.641 1.00 0.76 H new ATOM 388 N PRO A 76 -0.390 -8.760 -0.337 1.00 0.56 N ATOM 389 CA PRO A 76 -0.458 -10.245 -0.393 1.00 0.58 C ATOM 390 C PRO A 76 -1.737 -10.698 -1.120 1.00 0.51 C ATOM 391 O PRO A 76 -2.764 -10.034 -1.066 1.00 0.51 O ATOM 392 CB PRO A 76 -0.469 -10.725 1.062 1.00 0.64 C ATOM 393 CG PRO A 76 -0.411 -9.480 1.966 1.00 0.68 C ATOM 394 CD PRO A 76 -0.345 -8.247 1.056 1.00 0.63 C ATOM 0 HA PRO A 76 0.387 -10.661 -0.942 1.00 0.58 H new ATOM 0 HB2 PRO A 76 -1.369 -11.305 1.267 1.00 0.64 H new ATOM 0 HB3 PRO A 76 0.382 -11.378 1.256 1.00 0.64 H new ATOM 0 HG2 PRO A 76 -1.289 -9.434 2.610 1.00 0.68 H new ATOM 0 HG3 PRO A 76 0.461 -9.521 2.618 1.00 0.68 H new ATOM 0 HD2 PRO A 76 -1.180 -7.574 1.251 1.00 0.63 H new ATOM 0 HD3 PRO A 76 0.569 -7.680 1.233 1.00 0.63 H new ATOM 402 N ARG A 77 -1.662 -11.823 -1.797 1.00 0.53 N ATOM 403 CA ARG A 77 -2.834 -12.381 -2.565 1.00 0.54 C ATOM 404 C ARG A 77 -4.165 -12.157 -1.824 1.00 0.49 C ATOM 405 O ARG A 77 -4.319 -12.517 -0.668 1.00 0.53 O ATOM 406 CB ARG A 77 -2.630 -13.893 -2.783 1.00 0.62 C ATOM 407 CG ARG A 77 -2.133 -14.562 -1.488 1.00 0.63 C ATOM 408 CD ARG A 77 -3.208 -15.510 -0.942 1.00 1.01 C ATOM 409 NE ARG A 77 -4.042 -14.778 0.059 1.00 1.51 N ATOM 410 CZ ARG A 77 -4.447 -15.360 1.142 1.00 2.29 C ATOM 411 NH1 ARG A 77 -5.338 -16.301 1.077 1.00 3.18 N ATOM 412 NH2 ARG A 77 -3.966 -14.988 2.286 1.00 2.68 N ATOM 0 H ARG A 77 -0.818 -12.393 -1.852 1.00 0.53 H new ATOM 0 HA ARG A 77 -2.885 -11.857 -3.520 1.00 0.54 H new ATOM 0 HB2 ARG A 77 -3.567 -14.351 -3.099 1.00 0.62 H new ATOM 0 HB3 ARG A 77 -1.909 -14.057 -3.584 1.00 0.62 H new ATOM 0 HG2 ARG A 77 -1.214 -15.115 -1.684 1.00 0.63 H new ATOM 0 HG3 ARG A 77 -1.895 -13.802 -0.744 1.00 0.63 H new ATOM 0 HD2 ARG A 77 -3.833 -15.878 -1.755 1.00 1.01 H new ATOM 0 HD3 ARG A 77 -2.742 -16.380 -0.479 1.00 1.01 H new ATOM 0 HE ARG A 77 -4.296 -13.805 -0.114 1.00 1.51 H new ATOM 0 HH11 ARG A 77 -5.719 -16.581 0.173 1.00 3.18 H new ATOM 0 HH12 ARG A 77 -5.658 -16.760 1.930 1.00 3.18 H new ATOM 0 HH21 ARG A 77 -3.273 -14.241 2.329 1.00 2.68 H new ATOM 0 HH22 ARG A 77 -4.281 -15.442 3.143 1.00 2.68 H new ATOM 426 N GLY A 78 -5.136 -11.581 -2.492 1.00 0.55 N ATOM 427 CA GLY A 78 -6.472 -11.350 -1.851 1.00 0.62 C ATOM 428 C GLY A 78 -6.524 -9.975 -1.177 1.00 0.55 C ATOM 429 O GLY A 78 -7.496 -9.257 -1.313 1.00 0.60 O ATOM 0 H GLY A 78 -5.061 -11.259 -3.457 1.00 0.55 H new ATOM 0 HA2 GLY A 78 -7.258 -11.421 -2.603 1.00 0.62 H new ATOM 0 HA3 GLY A 78 -6.666 -12.129 -1.113 1.00 0.62 H new ATOM 433 N THR A 79 -5.499 -9.603 -0.447 1.00 0.49 N ATOM 434 CA THR A 79 -5.512 -8.269 0.238 1.00 0.47 C ATOM 435 C THR A 79 -5.298 -7.151 -0.791 1.00 0.61 C ATOM 436 O THR A 79 -4.399 -7.208 -1.614 1.00 1.16 O ATOM 437 CB THR A 79 -4.408 -8.200 1.307 1.00 0.55 C ATOM 438 OG1 THR A 79 -3.135 -8.059 0.686 1.00 0.71 O ATOM 439 CG2 THR A 79 -4.424 -9.474 2.157 1.00 0.59 C ATOM 0 H THR A 79 -4.659 -10.161 -0.296 1.00 0.49 H new ATOM 0 HA THR A 79 -6.480 -8.139 0.722 1.00 0.47 H new ATOM 0 HB THR A 79 -4.592 -7.337 1.947 1.00 0.55 H new ATOM 0 HG1 THR A 79 -2.898 -8.895 0.233 1.00 0.71 H new ATOM 0 HG21 THR A 79 -3.640 -9.418 2.912 1.00 0.59 H new ATOM 0 HG22 THR A 79 -5.393 -9.572 2.647 1.00 0.59 H new ATOM 0 HG23 THR A 79 -4.251 -10.340 1.518 1.00 0.59 H new ATOM 447 N SER A 80 -6.119 -6.136 -0.746 1.00 0.38 N ATOM 448 CA SER A 80 -5.989 -5.002 -1.711 1.00 0.46 C ATOM 449 C SER A 80 -5.410 -3.772 -0.993 1.00 0.52 C ATOM 450 O SER A 80 -5.594 -3.591 0.197 1.00 1.46 O ATOM 451 CB SER A 80 -7.374 -4.664 -2.274 1.00 0.57 C ATOM 452 OG SER A 80 -7.245 -3.692 -3.309 1.00 1.39 O ATOM 0 H SER A 80 -6.882 -6.042 -0.076 1.00 0.38 H new ATOM 0 HA SER A 80 -5.320 -5.287 -2.523 1.00 0.46 H new ATOM 0 HB2 SER A 80 -7.849 -5.564 -2.664 1.00 0.57 H new ATOM 0 HB3 SER A 80 -8.017 -4.282 -1.481 1.00 0.57 H new ATOM 0 HG SER A 80 -8.131 -3.478 -3.669 1.00 1.39 H new ATOM 458 N CYS A 81 -4.724 -2.918 -1.716 1.00 0.58 N ATOM 459 CA CYS A 81 -4.141 -1.690 -1.090 1.00 0.43 C ATOM 460 C CYS A 81 -5.221 -0.611 -1.016 1.00 0.41 C ATOM 461 O CYS A 81 -5.471 0.097 -1.976 1.00 0.52 O ATOM 462 CB CYS A 81 -2.963 -1.183 -1.932 1.00 0.54 C ATOM 463 SG CYS A 81 -1.910 -0.115 -0.917 1.00 0.98 S ATOM 0 H CYS A 81 -4.543 -3.020 -2.715 1.00 0.58 H new ATOM 0 HA CYS A 81 -3.783 -1.925 -0.088 1.00 0.43 H new ATOM 0 HB2 CYS A 81 -2.385 -2.025 -2.313 1.00 0.54 H new ATOM 0 HB3 CYS A 81 -3.331 -0.632 -2.797 1.00 0.54 H new ATOM 468 N ASN A 82 -5.869 -0.485 0.115 1.00 0.37 N ATOM 469 CA ASN A 82 -6.944 0.545 0.262 1.00 0.50 C ATOM 470 C ASN A 82 -6.360 1.944 0.017 1.00 0.46 C ATOM 471 O ASN A 82 -5.488 2.391 0.729 1.00 0.44 O ATOM 472 CB ASN A 82 -7.529 0.455 1.671 1.00 0.60 C ATOM 473 CG ASN A 82 -8.790 1.316 1.754 1.00 0.87 C ATOM 474 OD1 ASN A 82 -8.711 2.527 1.782 1.00 1.57 O ATOM 475 ND2 ASN A 82 -9.958 0.745 1.795 1.00 1.30 N ATOM 0 H ASN A 82 -5.700 -1.053 0.945 1.00 0.37 H new ATOM 0 HA ASN A 82 -7.732 0.365 -0.469 1.00 0.50 H new ATOM 0 HB2 ASN A 82 -7.766 -0.581 1.912 1.00 0.60 H new ATOM 0 HB3 ASN A 82 -6.796 0.793 2.403 1.00 0.60 H new ATOM 0 HD21 ASN A 82 -10.802 1.314 1.850 1.00 1.30 H new ATOM 0 HD22 ASN A 82 -10.029 -0.272 1.772 1.00 1.30 H new ATOM 482 N SER A 83 -6.835 2.632 -0.987 1.00 0.52 N ATOM 483 CA SER A 83 -6.312 4.005 -1.295 1.00 0.53 C ATOM 484 C SER A 83 -6.526 4.943 -0.095 1.00 0.56 C ATOM 485 O SER A 83 -5.666 5.739 0.247 1.00 0.64 O ATOM 486 CB SER A 83 -7.061 4.563 -2.509 1.00 0.61 C ATOM 487 OG SER A 83 -8.465 4.384 -2.319 1.00 1.33 O ATOM 0 H SER A 83 -7.569 2.303 -1.615 1.00 0.52 H new ATOM 0 HA SER A 83 -5.245 3.940 -1.506 1.00 0.53 H new ATOM 0 HB2 SER A 83 -6.832 5.621 -2.638 1.00 0.61 H new ATOM 0 HB3 SER A 83 -6.737 4.054 -3.417 1.00 0.61 H new ATOM 0 HG SER A 83 -8.803 5.074 -1.711 1.00 1.33 H new ATOM 493 N PHE A 84 -7.668 4.858 0.533 1.00 0.57 N ATOM 494 CA PHE A 84 -7.972 5.742 1.702 1.00 0.61 C ATOM 495 C PHE A 84 -7.109 5.355 2.911 1.00 0.56 C ATOM 496 O PHE A 84 -6.430 6.188 3.488 1.00 0.56 O ATOM 497 CB PHE A 84 -9.455 5.597 2.072 1.00 0.73 C ATOM 498 CG PHE A 84 -10.314 5.874 0.859 1.00 0.80 C ATOM 499 CD1 PHE A 84 -10.682 7.186 0.545 1.00 1.36 C ATOM 500 CD2 PHE A 84 -10.733 4.815 0.043 1.00 1.18 C ATOM 501 CE1 PHE A 84 -11.469 7.441 -0.584 1.00 1.59 C ATOM 502 CE2 PHE A 84 -11.520 5.069 -1.084 1.00 1.28 C ATOM 503 CZ PHE A 84 -11.888 6.382 -1.399 1.00 1.25 C ATOM 0 H PHE A 84 -8.413 4.207 0.285 1.00 0.57 H new ATOM 0 HA PHE A 84 -7.751 6.774 1.429 1.00 0.61 H new ATOM 0 HB2 PHE A 84 -9.650 4.592 2.445 1.00 0.73 H new ATOM 0 HB3 PHE A 84 -9.709 6.290 2.875 1.00 0.73 H new ATOM 0 HD1 PHE A 84 -10.359 8.003 1.174 1.00 1.36 H new ATOM 0 HD2 PHE A 84 -10.448 3.802 0.285 1.00 1.18 H new ATOM 0 HE1 PHE A 84 -11.753 8.454 -0.827 1.00 1.59 H new ATOM 0 HE2 PHE A 84 -11.844 4.252 -1.712 1.00 1.28 H new ATOM 0 HZ PHE A 84 -12.495 6.579 -2.270 1.00 1.25 H new ATOM 513 N LEU A 85 -7.142 4.105 3.298 1.00 0.54 N ATOM 514 CA LEU A 85 -6.344 3.643 4.486 1.00 0.54 C ATOM 515 C LEU A 85 -4.866 3.428 4.107 1.00 0.41 C ATOM 516 O LEU A 85 -3.989 3.515 4.946 1.00 0.41 O ATOM 517 CB LEU A 85 -6.929 2.324 5.018 1.00 0.65 C ATOM 518 CG LEU A 85 -8.461 2.357 4.955 1.00 0.85 C ATOM 519 CD1 LEU A 85 -9.017 0.968 5.258 1.00 1.83 C ATOM 520 CD2 LEU A 85 -8.997 3.352 5.983 1.00 1.44 C ATOM 0 H LEU A 85 -7.690 3.376 2.842 1.00 0.54 H new ATOM 0 HA LEU A 85 -6.398 4.413 5.256 1.00 0.54 H new ATOM 0 HB2 LEU A 85 -6.552 1.488 4.429 1.00 0.65 H new ATOM 0 HB3 LEU A 85 -6.604 2.163 6.046 1.00 0.65 H new ATOM 0 HG LEU A 85 -8.772 2.664 3.956 1.00 0.85 H new ATOM 0 HD11 LEU A 85 -10.106 0.994 5.213 1.00 1.83 H new ATOM 0 HD12 LEU A 85 -8.640 0.257 4.523 1.00 1.83 H new ATOM 0 HD13 LEU A 85 -8.703 0.660 6.255 1.00 1.83 H new ATOM 0 HD21 LEU A 85 -10.086 3.373 5.936 1.00 1.44 H new ATOM 0 HD22 LEU A 85 -8.683 3.048 6.982 1.00 1.44 H new ATOM 0 HD23 LEU A 85 -8.605 4.346 5.766 1.00 1.44 H new ATOM 532 N LEU A 86 -4.595 3.133 2.853 1.00 0.34 N ATOM 533 CA LEU A 86 -3.187 2.894 2.376 1.00 0.29 C ATOM 534 C LEU A 86 -2.644 1.546 2.905 1.00 0.28 C ATOM 535 O LEU A 86 -1.465 1.259 2.776 1.00 0.36 O ATOM 536 CB LEU A 86 -2.273 4.044 2.831 1.00 0.35 C ATOM 537 CG LEU A 86 -2.867 5.386 2.390 1.00 0.41 C ATOM 538 CD1 LEU A 86 -2.497 6.464 3.406 1.00 0.48 C ATOM 539 CD2 LEU A 86 -2.306 5.768 1.019 1.00 0.45 C ATOM 0 H LEU A 86 -5.304 3.046 2.125 1.00 0.34 H new ATOM 0 HA LEU A 86 -3.199 2.854 1.287 1.00 0.29 H new ATOM 0 HB2 LEU A 86 -2.161 4.024 3.915 1.00 0.35 H new ATOM 0 HB3 LEU A 86 -1.277 3.919 2.405 1.00 0.35 H new ATOM 0 HG LEU A 86 -3.952 5.299 2.328 1.00 0.41 H new ATOM 0 HD11 LEU A 86 -2.919 7.419 3.093 1.00 0.48 H new ATOM 0 HD12 LEU A 86 -2.895 6.194 4.384 1.00 0.48 H new ATOM 0 HD13 LEU A 86 -1.412 6.549 3.467 1.00 0.48 H new ATOM 0 HD21 LEU A 86 -2.729 6.723 0.706 1.00 0.45 H new ATOM 0 HD22 LEU A 86 -1.221 5.855 1.081 1.00 0.45 H new ATOM 0 HD23 LEU A 86 -2.568 4.999 0.292 1.00 0.45 H new ATOM 551 N LYS A 87 -3.486 0.718 3.485 1.00 0.31 N ATOM 552 CA LYS A 87 -3.015 -0.604 4.016 1.00 0.39 C ATOM 553 C LYS A 87 -3.596 -1.759 3.181 1.00 0.51 C ATOM 554 O LYS A 87 -4.667 -1.652 2.603 1.00 1.07 O ATOM 555 CB LYS A 87 -3.464 -0.759 5.477 1.00 0.48 C ATOM 556 CG LYS A 87 -2.474 -0.044 6.405 1.00 1.23 C ATOM 557 CD LYS A 87 -2.684 -0.520 7.850 1.00 1.27 C ATOM 558 CE LYS A 87 -1.335 -0.581 8.579 1.00 1.44 C ATOM 559 NZ LYS A 87 -1.206 -1.890 9.287 1.00 2.07 N ATOM 0 H LYS A 87 -4.481 0.902 3.613 1.00 0.31 H new ATOM 0 HA LYS A 87 -1.927 -0.637 3.956 1.00 0.39 H new ATOM 0 HB2 LYS A 87 -4.463 -0.342 5.606 1.00 0.48 H new ATOM 0 HB3 LYS A 87 -3.523 -1.816 5.738 1.00 0.48 H new ATOM 0 HG2 LYS A 87 -1.451 -0.249 6.089 1.00 1.23 H new ATOM 0 HG3 LYS A 87 -2.616 1.035 6.343 1.00 1.23 H new ATOM 0 HD2 LYS A 87 -3.359 0.159 8.372 1.00 1.27 H new ATOM 0 HD3 LYS A 87 -3.155 -1.503 7.854 1.00 1.27 H new ATOM 0 HE2 LYS A 87 -0.519 -0.460 7.866 1.00 1.44 H new ATOM 0 HE3 LYS A 87 -1.259 0.239 9.293 1.00 1.44 H new ATOM 0 HZ1 LYS A 87 -0.202 -2.152 9.352 1.00 2.07 H new ATOM 0 HZ2 LYS A 87 -1.605 -1.808 10.244 1.00 2.07 H new ATOM 0 HZ3 LYS A 87 -1.721 -2.623 8.759 1.00 2.07 H new ATOM 573 N CYS A 88 -2.889 -2.865 3.120 1.00 0.36 N ATOM 574 CA CYS A 88 -3.375 -4.048 2.331 1.00 0.41 C ATOM 575 C CYS A 88 -4.546 -4.721 3.056 1.00 0.45 C ATOM 576 O CYS A 88 -4.362 -5.383 4.062 1.00 0.68 O ATOM 577 CB CYS A 88 -2.240 -5.065 2.164 1.00 0.57 C ATOM 578 SG CYS A 88 -0.913 -4.324 1.188 1.00 1.05 S ATOM 0 H CYS A 88 -1.991 -3.001 3.585 1.00 0.36 H new ATOM 0 HA CYS A 88 -3.705 -3.701 1.352 1.00 0.41 H new ATOM 0 HB2 CYS A 88 -1.863 -5.369 3.140 1.00 0.57 H new ATOM 0 HB3 CYS A 88 -2.611 -5.964 1.671 1.00 0.57 H new ATOM 583 N LEU A 89 -5.740 -4.566 2.542 1.00 0.44 N ATOM 584 CA LEU A 89 -6.933 -5.199 3.181 1.00 0.58 C ATOM 585 C LEU A 89 -7.331 -6.448 2.381 1.00 0.94 C ATOM 586 O LEU A 89 -7.172 -7.536 2.905 1.00 1.57 O ATOM 587 CB LEU A 89 -8.093 -4.196 3.193 1.00 0.90 C ATOM 588 CG LEU A 89 -7.857 -3.150 4.281 1.00 1.78 C ATOM 589 CD1 LEU A 89 -8.549 -1.846 3.887 1.00 2.47 C ATOM 590 CD2 LEU A 89 -8.434 -3.654 5.605 1.00 2.29 C ATOM 591 OXT LEU A 89 -7.773 -6.297 1.252 1.00 1.56 O ATOM 0 H LEU A 89 -5.940 -4.024 1.701 1.00 0.44 H new ATOM 0 HA LEU A 89 -6.697 -5.487 4.205 1.00 0.58 H new ATOM 0 HB2 LEU A 89 -8.177 -3.711 2.221 1.00 0.90 H new ATOM 0 HB3 LEU A 89 -9.034 -4.716 3.372 1.00 0.90 H new ATOM 0 HG LEU A 89 -6.787 -2.975 4.395 1.00 1.78 H new ATOM 0 HD11 LEU A 89 -8.383 -1.097 4.661 1.00 2.47 H new ATOM 0 HD12 LEU A 89 -8.140 -1.488 2.942 1.00 2.47 H new ATOM 0 HD13 LEU A 89 -9.619 -2.021 3.776 1.00 2.47 H new ATOM 0 HD21 LEU A 89 -8.266 -2.908 6.382 1.00 2.29 H new ATOM 0 HD22 LEU A 89 -9.504 -3.827 5.493 1.00 2.29 H new ATOM 0 HD23 LEU A 89 -7.943 -4.586 5.884 1.00 2.29 H new