USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 223 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 57 CYS SG : rot -174:sc= -2.31! USER MOD Set 1.2: A 60 CYS SG : rot -48:sc= -0.957 USER MOD Set 1.3: A 75 HIS : no HE2:sc= -1.89 K(o=-12,f=-16) USER MOD Set 1.4: A 79 HIS : no HD1:sc= -6.55! C(o=-12!,f=-18!) USER MOD Single : A 54 CYS SG : rot 180:sc= -0.0605 USER MOD Single : A 56 ASN : amide:sc= -1.52 K(o=-1.5,f=-4.9!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.081 USER MOD Single : A 69 LYS NZ :NH3+ -139:sc= -1.24 (180deg=-2.81!) USER MOD Single : A 70 GLN : amide:sc= -2.17! K(o=-2.2!,f=-1.1) USER MOD Single : A 78 CYS SG : rot 180:sc= -0.0102 USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 68 N LEU A 53 43.646 -5.977 0.326 1.00 0.00 N ATOM 69 CA LEU A 53 43.849 -6.280 -1.086 1.00 0.00 C ATOM 70 C LEU A 53 44.775 -5.257 -1.740 1.00 0.00 C ATOM 71 O LEU A 53 44.718 -5.039 -2.950 1.00 0.00 O ATOM 72 CB LEU A 53 42.505 -6.314 -1.820 1.00 0.00 C ATOM 73 CG LEU A 53 42.311 -7.506 -2.761 1.00 0.00 C ATOM 74 CD1 LEU A 53 41.489 -8.591 -2.084 1.00 0.00 C ATOM 75 CD2 LEU A 53 41.647 -7.061 -4.056 1.00 0.00 C ATOM 0 HA LEU A 53 44.319 -7.261 -1.156 1.00 0.00 H new ATOM 0 HB2 LEU A 53 41.704 -6.320 -1.080 1.00 0.00 H new ATOM 0 HB3 LEU A 53 42.399 -5.395 -2.396 1.00 0.00 H new ATOM 0 HG LEU A 53 43.291 -7.918 -3.002 1.00 0.00 H new ATOM 0 HD11 LEU A 53 41.361 -9.430 -2.767 1.00 0.00 H new ATOM 0 HD12 LEU A 53 42.004 -8.930 -1.185 1.00 0.00 H new ATOM 0 HD13 LEU A 53 40.512 -8.191 -1.813 1.00 0.00 H new ATOM 0 HD21 LEU A 53 41.517 -7.921 -4.713 1.00 0.00 H new ATOM 0 HD22 LEU A 53 40.674 -6.624 -3.834 1.00 0.00 H new ATOM 0 HD23 LEU A 53 42.274 -6.319 -4.550 1.00 0.00 H new ATOM 87 N CYS A 54 45.627 -4.629 -0.932 1.00 0.00 N ATOM 88 CA CYS A 54 46.564 -3.628 -1.433 1.00 0.00 C ATOM 89 C CYS A 54 47.346 -2.995 -0.286 1.00 0.00 C ATOM 90 O CYS A 54 47.211 -3.396 0.870 1.00 0.00 O ATOM 91 CB CYS A 54 45.819 -2.543 -2.216 1.00 0.00 C ATOM 92 SG CYS A 54 44.361 -1.891 -1.369 1.00 0.00 S ATOM 0 H CYS A 54 45.687 -4.796 0.072 1.00 0.00 H new ATOM 0 HA CYS A 54 47.267 -4.128 -2.099 1.00 0.00 H new ATOM 0 HB2 CYS A 54 46.505 -1.721 -2.420 1.00 0.00 H new ATOM 0 HB3 CYS A 54 45.514 -2.950 -3.180 1.00 0.00 H new ATOM 0 HG CYS A 54 43.801 -0.980 -2.108 1.00 0.00 H new ATOM 98 N PHE A 55 48.164 -2.002 -0.617 1.00 0.00 N ATOM 99 CA PHE A 55 48.970 -1.305 0.376 1.00 0.00 C ATOM 100 C PHE A 55 49.465 0.025 -0.180 1.00 0.00 C ATOM 101 O PHE A 55 50.163 0.063 -1.193 1.00 0.00 O ATOM 102 CB PHE A 55 50.159 -2.170 0.796 1.00 0.00 C ATOM 103 CG PHE A 55 49.844 -3.123 1.913 1.00 0.00 C ATOM 104 CD1 PHE A 55 49.207 -2.679 3.061 1.00 0.00 C ATOM 105 CD2 PHE A 55 50.184 -4.463 1.815 1.00 0.00 C ATOM 106 CE1 PHE A 55 48.915 -3.554 4.091 1.00 0.00 C ATOM 107 CE2 PHE A 55 49.895 -5.342 2.840 1.00 0.00 C ATOM 108 CZ PHE A 55 49.260 -4.888 3.979 1.00 0.00 C ATOM 0 H PHE A 55 48.286 -1.661 -1.571 1.00 0.00 H new ATOM 0 HA PHE A 55 48.348 -1.111 1.250 1.00 0.00 H new ATOM 0 HB2 PHE A 55 50.508 -2.737 -0.067 1.00 0.00 H new ATOM 0 HB3 PHE A 55 50.979 -1.521 1.104 1.00 0.00 H new ATOM 0 HD1 PHE A 55 48.936 -1.638 3.152 1.00 0.00 H new ATOM 0 HD2 PHE A 55 50.681 -4.824 0.927 1.00 0.00 H new ATOM 0 HE1 PHE A 55 48.419 -3.196 4.981 1.00 0.00 H new ATOM 0 HE2 PHE A 55 50.165 -6.384 2.751 1.00 0.00 H new ATOM 0 HZ PHE A 55 49.033 -5.574 4.781 1.00 0.00 H new ATOM 118 N ASN A 56 49.093 1.115 0.483 1.00 0.00 N ATOM 119 CA ASN A 56 49.499 2.444 0.044 1.00 0.00 C ATOM 120 C ASN A 56 50.589 3.013 0.945 1.00 0.00 C ATOM 121 O ASN A 56 50.493 2.948 2.170 1.00 0.00 O ATOM 122 CB ASN A 56 48.294 3.387 0.025 1.00 0.00 C ATOM 123 CG ASN A 56 47.111 2.799 -0.719 1.00 0.00 C ATOM 124 OD1 ASN A 56 47.250 1.826 -1.460 1.00 0.00 O ATOM 125 ND2 ASN A 56 45.938 3.389 -0.526 1.00 0.00 N ATOM 0 H ASN A 56 48.514 1.104 1.322 1.00 0.00 H new ATOM 0 HA ASN A 56 49.902 2.355 -0.965 1.00 0.00 H new ATOM 0 HB2 ASN A 56 47.999 3.615 1.049 1.00 0.00 H new ATOM 0 HB3 ASN A 56 48.581 4.329 -0.441 1.00 0.00 H new ATOM 0 HD21 ASN A 56 45.106 3.038 -1.001 1.00 0.00 H new ATOM 0 HD22 ASN A 56 45.868 4.193 0.097 1.00 0.00 H new ATOM 132 N CYS A 57 51.623 3.574 0.327 1.00 0.00 N ATOM 133 CA CYS A 57 52.730 4.161 1.071 1.00 0.00 C ATOM 134 C CYS A 57 52.311 5.496 1.687 1.00 0.00 C ATOM 135 O CYS A 57 52.030 6.455 0.968 1.00 0.00 O ATOM 136 CB CYS A 57 53.942 4.356 0.153 1.00 0.00 C ATOM 137 SG CYS A 57 55.294 5.332 0.892 1.00 0.00 S ATOM 0 H CYS A 57 51.717 3.634 -0.687 1.00 0.00 H new ATOM 0 HA CYS A 57 53.007 3.480 1.876 1.00 0.00 H new ATOM 0 HB2 CYS A 57 54.329 3.377 -0.131 1.00 0.00 H new ATOM 0 HB3 CYS A 57 53.614 4.847 -0.763 1.00 0.00 H new ATOM 0 HG CYS A 57 56.210 5.553 -0.004 1.00 0.00 H new ATOM 142 N PRO A 58 52.256 5.575 3.028 1.00 0.00 N ATOM 143 CA PRO A 58 51.859 6.801 3.728 1.00 0.00 C ATOM 144 C PRO A 58 52.914 7.902 3.650 1.00 0.00 C ATOM 145 O PRO A 58 52.637 9.056 3.974 1.00 0.00 O ATOM 146 CB PRO A 58 51.680 6.340 5.175 1.00 0.00 C ATOM 147 CG PRO A 58 52.576 5.160 5.307 1.00 0.00 C ATOM 148 CD PRO A 58 52.564 4.479 3.966 1.00 0.00 C ATOM 0 HA PRO A 58 50.965 7.242 3.286 1.00 0.00 H new ATOM 0 HB2 PRO A 58 51.954 7.126 5.878 1.00 0.00 H new ATOM 0 HB3 PRO A 58 50.643 6.075 5.381 1.00 0.00 H new ATOM 0 HG2 PRO A 58 53.586 5.465 5.581 1.00 0.00 H new ATOM 0 HG3 PRO A 58 52.223 4.488 6.089 1.00 0.00 H new ATOM 0 HD2 PRO A 58 53.525 4.017 3.742 1.00 0.00 H new ATOM 0 HD3 PRO A 58 51.813 3.690 3.923 1.00 0.00 H new ATOM 156 N ILE A 59 54.126 7.547 3.229 1.00 0.00 N ATOM 157 CA ILE A 59 55.203 8.524 3.129 1.00 0.00 C ATOM 158 C ILE A 59 55.023 9.434 1.916 1.00 0.00 C ATOM 159 O ILE A 59 55.023 10.658 2.052 1.00 0.00 O ATOM 160 CB ILE A 59 56.581 7.840 3.054 1.00 0.00 C ATOM 161 CG1 ILE A 59 56.749 6.856 4.216 1.00 0.00 C ATOM 162 CG2 ILE A 59 57.689 8.884 3.072 1.00 0.00 C ATOM 163 CD1 ILE A 59 57.152 5.465 3.779 1.00 0.00 C ATOM 0 H ILE A 59 54.384 6.599 2.954 1.00 0.00 H new ATOM 0 HA ILE A 59 55.159 9.130 4.034 1.00 0.00 H new ATOM 0 HB ILE A 59 56.646 7.284 2.119 1.00 0.00 H new ATOM 0 HG12 ILE A 59 57.501 7.244 4.903 1.00 0.00 H new ATOM 0 HG13 ILE A 59 55.812 6.797 4.769 1.00 0.00 H new ATOM 0 HG21 ILE A 59 58.658 8.387 3.019 1.00 0.00 H new ATOM 0 HG22 ILE A 59 57.575 9.550 2.217 1.00 0.00 H new ATOM 0 HG23 ILE A 59 57.628 9.463 3.994 1.00 0.00 H new ATOM 0 HD11 ILE A 59 57.252 4.823 4.654 1.00 0.00 H new ATOM 0 HD12 ILE A 59 56.390 5.057 3.115 1.00 0.00 H new ATOM 0 HD13 ILE A 59 58.105 5.511 3.252 1.00 0.00 H new ATOM 175 N CYS A 60 54.863 8.844 0.732 1.00 0.00 N ATOM 176 CA CYS A 60 54.678 9.639 -0.482 1.00 0.00 C ATOM 177 C CYS A 60 53.274 9.461 -1.068 1.00 0.00 C ATOM 178 O CYS A 60 52.938 10.076 -2.078 1.00 0.00 O ATOM 179 CB CYS A 60 55.739 9.285 -1.526 1.00 0.00 C ATOM 180 SG CYS A 60 55.504 7.662 -2.316 1.00 0.00 S ATOM 0 H CYS A 60 54.858 7.834 0.588 1.00 0.00 H new ATOM 0 HA CYS A 60 54.792 10.687 -0.205 1.00 0.00 H new ATOM 0 HB2 CYS A 60 55.742 10.054 -2.298 1.00 0.00 H new ATOM 0 HB3 CYS A 60 56.720 9.306 -1.051 1.00 0.00 H new ATOM 0 HG CYS A 60 55.286 6.763 -1.403 1.00 0.00 H new ATOM 185 N ASP A 61 52.458 8.624 -0.426 1.00 0.00 N ATOM 186 CA ASP A 61 51.091 8.376 -0.882 1.00 0.00 C ATOM 187 C ASP A 61 51.076 7.446 -2.090 1.00 0.00 C ATOM 188 O ASP A 61 50.296 7.635 -3.023 1.00 0.00 O ATOM 189 CB ASP A 61 50.385 9.692 -1.226 1.00 0.00 C ATOM 190 CG ASP A 61 48.906 9.658 -0.898 1.00 0.00 C ATOM 191 OD1 ASP A 61 48.226 8.700 -1.319 1.00 0.00 O ATOM 192 OD2 ASP A 61 48.427 10.591 -0.219 1.00 0.00 O ATOM 0 H ASP A 61 52.721 8.106 0.412 1.00 0.00 H new ATOM 0 HA ASP A 61 50.554 7.892 -0.066 1.00 0.00 H new ATOM 0 HB2 ASP A 61 50.857 10.508 -0.679 1.00 0.00 H new ATOM 0 HB3 ASP A 61 50.514 9.904 -2.287 1.00 0.00 H new ATOM 197 N LYS A 62 51.941 6.439 -2.062 1.00 0.00 N ATOM 198 CA LYS A 62 52.025 5.478 -3.155 1.00 0.00 C ATOM 199 C LYS A 62 51.015 4.349 -2.962 1.00 0.00 C ATOM 200 O LYS A 62 50.356 4.265 -1.926 1.00 0.00 O ATOM 201 CB LYS A 62 53.440 4.903 -3.252 1.00 0.00 C ATOM 202 CG LYS A 62 54.037 4.992 -4.648 1.00 0.00 C ATOM 203 CD LYS A 62 54.555 3.642 -5.122 1.00 0.00 C ATOM 204 CE LYS A 62 54.966 3.686 -6.584 1.00 0.00 C ATOM 205 NZ LYS A 62 56.434 3.881 -6.743 1.00 0.00 N ATOM 0 H LYS A 62 52.593 6.267 -1.296 1.00 0.00 H new ATOM 0 HA LYS A 62 51.790 5.999 -4.083 1.00 0.00 H new ATOM 0 HB2 LYS A 62 54.088 5.433 -2.554 1.00 0.00 H new ATOM 0 HB3 LYS A 62 53.422 3.859 -2.939 1.00 0.00 H new ATOM 0 HG2 LYS A 62 53.283 5.358 -5.344 1.00 0.00 H new ATOM 0 HG3 LYS A 62 54.851 5.716 -4.651 1.00 0.00 H new ATOM 0 HD2 LYS A 62 55.408 3.344 -4.512 1.00 0.00 H new ATOM 0 HD3 LYS A 62 53.783 2.885 -4.983 1.00 0.00 H new ATOM 0 HE2 LYS A 62 54.668 2.758 -7.073 1.00 0.00 H new ATOM 0 HE3 LYS A 62 54.436 4.495 -7.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 56.673 3.905 -7.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 56.715 4.778 -6.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 56.940 3.095 -6.286 1.00 0.00 H new ATOM 219 N ILE A 63 50.904 3.479 -3.963 1.00 0.00 N ATOM 220 CA ILE A 63 49.978 2.352 -3.899 1.00 0.00 C ATOM 221 C ILE A 63 50.665 1.055 -4.317 1.00 0.00 C ATOM 222 O ILE A 63 51.646 1.071 -5.060 1.00 0.00 O ATOM 223 CB ILE A 63 48.742 2.573 -4.794 1.00 0.00 C ATOM 224 CG1 ILE A 63 48.079 3.916 -4.476 1.00 0.00 C ATOM 225 CG2 ILE A 63 47.750 1.430 -4.616 1.00 0.00 C ATOM 226 CD1 ILE A 63 47.920 4.812 -5.684 1.00 0.00 C ATOM 0 H ILE A 63 51.443 3.533 -4.827 1.00 0.00 H new ATOM 0 HA ILE A 63 49.651 2.277 -2.862 1.00 0.00 H new ATOM 0 HB ILE A 63 49.067 2.592 -5.834 1.00 0.00 H new ATOM 0 HG12 ILE A 63 47.098 3.733 -4.038 1.00 0.00 H new ATOM 0 HG13 ILE A 63 48.672 4.436 -3.724 1.00 0.00 H new ATOM 0 HG21 ILE A 63 46.882 1.599 -5.254 1.00 0.00 H new ATOM 0 HG22 ILE A 63 48.226 0.489 -4.892 1.00 0.00 H new ATOM 0 HG23 ILE A 63 47.432 1.384 -3.575 1.00 0.00 H new ATOM 0 HD11 ILE A 63 47.443 5.745 -5.384 1.00 0.00 H new ATOM 0 HD12 ILE A 63 48.900 5.025 -6.110 1.00 0.00 H new ATOM 0 HD13 ILE A 63 47.301 4.312 -6.429 1.00 0.00 H new ATOM 238 N PHE A 64 50.141 -0.066 -3.832 1.00 0.00 N ATOM 239 CA PHE A 64 50.699 -1.374 -4.153 1.00 0.00 C ATOM 240 C PHE A 64 49.645 -2.467 -3.998 1.00 0.00 C ATOM 241 O PHE A 64 48.822 -2.417 -3.086 1.00 0.00 O ATOM 242 CB PHE A 64 51.888 -1.679 -3.243 1.00 0.00 C ATOM 243 CG PHE A 64 53.108 -0.856 -3.542 1.00 0.00 C ATOM 244 CD1 PHE A 64 53.274 0.392 -2.964 1.00 0.00 C ATOM 245 CD2 PHE A 64 54.089 -1.333 -4.394 1.00 0.00 C ATOM 246 CE1 PHE A 64 54.397 1.150 -3.233 1.00 0.00 C ATOM 247 CE2 PHE A 64 55.214 -0.580 -4.668 1.00 0.00 C ATOM 248 CZ PHE A 64 55.369 0.663 -4.086 1.00 0.00 C ATOM 0 H PHE A 64 49.330 -0.094 -3.214 1.00 0.00 H new ATOM 0 HA PHE A 64 51.033 -1.353 -5.190 1.00 0.00 H new ATOM 0 HB2 PHE A 64 51.593 -1.511 -2.207 1.00 0.00 H new ATOM 0 HB3 PHE A 64 52.142 -2.735 -3.335 1.00 0.00 H new ATOM 0 HD1 PHE A 64 52.517 0.776 -2.296 1.00 0.00 H new ATOM 0 HD2 PHE A 64 53.973 -2.305 -4.850 1.00 0.00 H new ATOM 0 HE1 PHE A 64 54.515 2.122 -2.777 1.00 0.00 H new ATOM 0 HE2 PHE A 64 55.971 -0.963 -5.336 1.00 0.00 H new ATOM 0 HZ PHE A 64 56.248 1.253 -4.297 1.00 0.00 H new ATOM 258 N PRO A 65 49.659 -3.480 -4.881 1.00 0.00 N ATOM 259 CA PRO A 65 48.700 -4.584 -4.814 1.00 0.00 C ATOM 260 C PRO A 65 48.970 -5.494 -3.620 1.00 0.00 C ATOM 261 O PRO A 65 50.085 -5.536 -3.101 1.00 0.00 O ATOM 262 CB PRO A 65 48.922 -5.334 -6.129 1.00 0.00 C ATOM 263 CG PRO A 65 50.325 -5.021 -6.516 1.00 0.00 C ATOM 264 CD PRO A 65 50.608 -3.635 -5.999 1.00 0.00 C ATOM 0 HA PRO A 65 47.675 -4.235 -4.686 1.00 0.00 H new ATOM 0 HB2 PRO A 65 48.777 -6.407 -6.001 1.00 0.00 H new ATOM 0 HB3 PRO A 65 48.219 -5.006 -6.894 1.00 0.00 H new ATOM 0 HG2 PRO A 65 51.017 -5.745 -6.086 1.00 0.00 H new ATOM 0 HG3 PRO A 65 50.449 -5.065 -7.598 1.00 0.00 H new ATOM 0 HD2 PRO A 65 51.641 -3.535 -5.665 1.00 0.00 H new ATOM 0 HD3 PRO A 65 50.448 -2.880 -6.768 1.00 0.00 H new ATOM 272 N ALA A 66 47.942 -6.211 -3.182 1.00 0.00 N ATOM 273 CA ALA A 66 48.065 -7.111 -2.040 1.00 0.00 C ATOM 274 C ALA A 66 49.269 -8.042 -2.179 1.00 0.00 C ATOM 275 O ALA A 66 49.931 -8.364 -1.193 1.00 0.00 O ATOM 276 CB ALA A 66 46.788 -7.921 -1.871 1.00 0.00 C ATOM 0 H ALA A 66 47.012 -6.187 -3.601 1.00 0.00 H new ATOM 0 HA ALA A 66 48.223 -6.500 -1.152 1.00 0.00 H new ATOM 0 HB1 ALA A 66 46.891 -8.589 -1.016 1.00 0.00 H new ATOM 0 HB2 ALA A 66 45.948 -7.246 -1.705 1.00 0.00 H new ATOM 0 HB3 ALA A 66 46.608 -8.509 -2.771 1.00 0.00 H new ATOM 282 N THR A 67 49.547 -8.469 -3.408 1.00 0.00 N ATOM 283 CA THR A 67 50.671 -9.360 -3.677 1.00 0.00 C ATOM 284 C THR A 67 51.996 -8.600 -3.716 1.00 0.00 C ATOM 285 O THR A 67 53.037 -9.176 -4.032 1.00 0.00 O ATOM 286 CB THR A 67 50.456 -10.096 -5.001 1.00 0.00 C ATOM 287 OG1 THR A 67 49.740 -9.284 -5.915 1.00 0.00 O ATOM 288 CG2 THR A 67 49.696 -11.396 -4.847 1.00 0.00 C ATOM 0 H THR A 67 49.008 -8.211 -4.235 1.00 0.00 H new ATOM 0 HA THR A 67 50.721 -10.083 -2.863 1.00 0.00 H new ATOM 0 HB THR A 67 51.456 -10.321 -5.372 1.00 0.00 H new ATOM 0 HG1 THR A 67 49.614 -9.771 -6.756 1.00 0.00 H new ATOM 0 HG21 THR A 67 49.578 -11.866 -5.823 1.00 0.00 H new ATOM 0 HG22 THR A 67 50.248 -12.064 -4.186 1.00 0.00 H new ATOM 0 HG23 THR A 67 48.713 -11.195 -4.420 1.00 0.00 H new ATOM 296 N GLU A 68 51.957 -7.307 -3.404 1.00 0.00 N ATOM 297 CA GLU A 68 53.157 -6.488 -3.418 1.00 0.00 C ATOM 298 C GLU A 68 53.609 -6.158 -2.000 1.00 0.00 C ATOM 299 O GLU A 68 54.120 -5.069 -1.738 1.00 0.00 O ATOM 300 CB GLU A 68 52.912 -5.200 -4.208 1.00 0.00 C ATOM 301 CG GLU A 68 53.702 -5.124 -5.505 1.00 0.00 C ATOM 302 CD GLU A 68 53.373 -6.255 -6.461 1.00 0.00 C ATOM 303 OE1 GLU A 68 53.242 -7.407 -5.996 1.00 0.00 O ATOM 304 OE2 GLU A 68 53.248 -5.989 -7.674 1.00 0.00 O ATOM 0 H GLU A 68 51.107 -6.808 -3.139 1.00 0.00 H new ATOM 0 HA GLU A 68 53.950 -7.056 -3.905 1.00 0.00 H new ATOM 0 HB2 GLU A 68 51.849 -5.119 -4.434 1.00 0.00 H new ATOM 0 HB3 GLU A 68 53.171 -4.345 -3.583 1.00 0.00 H new ATOM 0 HG2 GLU A 68 53.499 -4.171 -5.993 1.00 0.00 H new ATOM 0 HG3 GLU A 68 54.768 -5.145 -5.278 1.00 0.00 H new ATOM 311 N LYS A 69 53.418 -7.101 -1.086 1.00 0.00 N ATOM 312 CA LYS A 69 53.808 -6.904 0.303 1.00 0.00 C ATOM 313 C LYS A 69 55.319 -6.738 0.426 1.00 0.00 C ATOM 314 O LYS A 69 55.806 -6.016 1.297 1.00 0.00 O ATOM 315 CB LYS A 69 53.339 -8.085 1.160 1.00 0.00 C ATOM 316 CG LYS A 69 53.729 -7.969 2.626 1.00 0.00 C ATOM 317 CD LYS A 69 53.285 -6.642 3.219 1.00 0.00 C ATOM 318 CE LYS A 69 53.374 -6.652 4.736 1.00 0.00 C ATOM 319 NZ LYS A 69 54.785 -6.666 5.210 1.00 0.00 N ATOM 0 H LYS A 69 52.996 -8.009 -1.282 1.00 0.00 H new ATOM 0 HA LYS A 69 53.331 -5.992 0.662 1.00 0.00 H new ATOM 0 HB2 LYS A 69 52.255 -8.168 1.087 1.00 0.00 H new ATOM 0 HB3 LYS A 69 53.757 -9.006 0.754 1.00 0.00 H new ATOM 0 HG2 LYS A 69 53.280 -8.788 3.188 1.00 0.00 H new ATOM 0 HG3 LYS A 69 54.810 -8.069 2.725 1.00 0.00 H new ATOM 0 HD2 LYS A 69 53.906 -5.839 2.822 1.00 0.00 H new ATOM 0 HD3 LYS A 69 52.260 -6.431 2.915 1.00 0.00 H new ATOM 0 HE2 LYS A 69 52.866 -5.774 5.135 1.00 0.00 H new ATOM 0 HE3 LYS A 69 52.852 -7.527 5.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 54.873 -7.315 6.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 55.407 -6.985 4.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 55.062 -5.708 5.504 1.00 0.00 H new ATOM 333 N GLN A 70 56.057 -7.409 -0.452 1.00 0.00 N ATOM 334 CA GLN A 70 57.516 -7.330 -0.434 1.00 0.00 C ATOM 335 C GLN A 70 57.999 -6.025 -1.061 1.00 0.00 C ATOM 336 O GLN A 70 59.007 -5.458 -0.640 1.00 0.00 O ATOM 337 CB GLN A 70 58.137 -8.536 -1.149 1.00 0.00 C ATOM 338 CG GLN A 70 57.968 -8.528 -2.660 1.00 0.00 C ATOM 339 CD GLN A 70 56.700 -9.227 -3.107 1.00 0.00 C ATOM 340 OE1 GLN A 70 56.651 -10.454 -3.196 1.00 0.00 O ATOM 341 NE2 GLN A 70 55.667 -8.446 -3.393 1.00 0.00 N ATOM 0 H GLN A 70 55.673 -8.010 -1.181 1.00 0.00 H new ATOM 0 HA GLN A 70 57.840 -7.347 0.607 1.00 0.00 H new ATOM 0 HB2 GLN A 70 59.201 -8.573 -0.915 1.00 0.00 H new ATOM 0 HB3 GLN A 70 57.691 -9.448 -0.751 1.00 0.00 H new ATOM 0 HG2 GLN A 70 57.955 -7.498 -3.015 1.00 0.00 H new ATOM 0 HG3 GLN A 70 58.828 -9.013 -3.121 1.00 0.00 H new ATOM 0 HE21 GLN A 70 55.753 -7.433 -3.305 1.00 0.00 H new ATOM 0 HE22 GLN A 70 54.786 -8.858 -3.701 1.00 0.00 H new ATOM 350 N ILE A 71 57.264 -5.545 -2.060 1.00 0.00 N ATOM 351 CA ILE A 71 57.612 -4.300 -2.730 1.00 0.00 C ATOM 352 C ILE A 71 57.131 -3.111 -1.909 1.00 0.00 C ATOM 353 O ILE A 71 57.755 -2.051 -1.905 1.00 0.00 O ATOM 354 CB ILE A 71 57.006 -4.226 -4.145 1.00 0.00 C ATOM 355 CG1 ILE A 71 57.374 -5.480 -4.945 1.00 0.00 C ATOM 356 CG2 ILE A 71 57.485 -2.970 -4.863 1.00 0.00 C ATOM 357 CD1 ILE A 71 56.935 -5.431 -6.393 1.00 0.00 C ATOM 0 H ILE A 71 56.426 -6.000 -2.422 1.00 0.00 H new ATOM 0 HA ILE A 71 58.698 -4.270 -2.823 1.00 0.00 H new ATOM 0 HB ILE A 71 55.920 -4.178 -4.059 1.00 0.00 H new ATOM 0 HG12 ILE A 71 58.454 -5.620 -4.907 1.00 0.00 H new ATOM 0 HG13 ILE A 71 56.923 -6.350 -4.467 1.00 0.00 H new ATOM 0 HG21 ILE A 71 57.048 -2.932 -5.861 1.00 0.00 H new ATOM 0 HG22 ILE A 71 57.178 -2.089 -4.299 1.00 0.00 H new ATOM 0 HG23 ILE A 71 58.572 -2.989 -4.943 1.00 0.00 H new ATOM 0 HD11 ILE A 71 57.230 -6.353 -6.894 1.00 0.00 H new ATOM 0 HD12 ILE A 71 55.851 -5.323 -6.441 1.00 0.00 H new ATOM 0 HD13 ILE A 71 57.407 -4.582 -6.888 1.00 0.00 H new ATOM 369 N PHE A 72 56.026 -3.308 -1.197 1.00 0.00 N ATOM 370 CA PHE A 72 55.466 -2.265 -0.352 1.00 0.00 C ATOM 371 C PHE A 72 56.357 -2.056 0.864 1.00 0.00 C ATOM 372 O PHE A 72 56.560 -0.928 1.317 1.00 0.00 O ATOM 373 CB PHE A 72 54.049 -2.637 0.090 1.00 0.00 C ATOM 374 CG PHE A 72 53.447 -1.666 1.066 1.00 0.00 C ATOM 375 CD1 PHE A 72 53.272 -0.336 0.723 1.00 0.00 C ATOM 376 CD2 PHE A 72 53.058 -2.085 2.329 1.00 0.00 C ATOM 377 CE1 PHE A 72 52.720 0.559 1.619 1.00 0.00 C ATOM 378 CE2 PHE A 72 52.506 -1.195 3.230 1.00 0.00 C ATOM 379 CZ PHE A 72 52.337 0.129 2.875 1.00 0.00 C ATOM 0 H PHE A 72 55.502 -4.183 -1.190 1.00 0.00 H new ATOM 0 HA PHE A 72 55.416 -1.338 -0.923 1.00 0.00 H new ATOM 0 HB2 PHE A 72 53.408 -2.699 -0.789 1.00 0.00 H new ATOM 0 HB3 PHE A 72 54.067 -3.629 0.542 1.00 0.00 H new ATOM 0 HD1 PHE A 72 53.571 0.006 -0.257 1.00 0.00 H new ATOM 0 HD2 PHE A 72 53.188 -3.119 2.612 1.00 0.00 H new ATOM 0 HE1 PHE A 72 52.588 1.593 1.338 1.00 0.00 H new ATOM 0 HE2 PHE A 72 52.207 -1.534 4.211 1.00 0.00 H new ATOM 0 HZ PHE A 72 51.906 0.827 3.578 1.00 0.00 H new ATOM 389 N GLU A 73 56.907 -3.155 1.373 1.00 0.00 N ATOM 390 CA GLU A 73 57.796 -3.100 2.520 1.00 0.00 C ATOM 391 C GLU A 73 59.139 -2.538 2.088 1.00 0.00 C ATOM 392 O GLU A 73 59.786 -1.798 2.830 1.00 0.00 O ATOM 393 CB GLU A 73 57.973 -4.493 3.130 1.00 0.00 C ATOM 394 CG GLU A 73 57.249 -4.674 4.454 1.00 0.00 C ATOM 395 CD GLU A 73 58.158 -4.454 5.648 1.00 0.00 C ATOM 396 OE1 GLU A 73 59.005 -5.330 5.918 1.00 0.00 O ATOM 397 OE2 GLU A 73 58.019 -3.406 6.314 1.00 0.00 O ATOM 0 H GLU A 73 56.750 -4.094 1.006 1.00 0.00 H new ATOM 0 HA GLU A 73 57.360 -2.451 3.279 1.00 0.00 H new ATOM 0 HB2 GLU A 73 57.611 -5.239 2.423 1.00 0.00 H new ATOM 0 HB3 GLU A 73 59.036 -4.683 3.278 1.00 0.00 H new ATOM 0 HG2 GLU A 73 56.412 -3.977 4.505 1.00 0.00 H new ATOM 0 HG3 GLU A 73 56.830 -5.679 4.501 1.00 0.00 H new ATOM 404 N ASP A 74 59.545 -2.886 0.871 1.00 0.00 N ATOM 405 CA ASP A 74 60.803 -2.406 0.326 1.00 0.00 C ATOM 406 C ASP A 74 60.711 -0.917 0.015 1.00 0.00 C ATOM 407 O ASP A 74 61.605 -0.137 0.353 1.00 0.00 O ATOM 408 CB ASP A 74 61.174 -3.186 -0.937 1.00 0.00 C ATOM 409 CG ASP A 74 62.630 -3.006 -1.320 1.00 0.00 C ATOM 410 OD1 ASP A 74 63.485 -2.989 -0.411 1.00 0.00 O ATOM 411 OD2 ASP A 74 62.914 -2.882 -2.531 1.00 0.00 O ATOM 0 H ASP A 74 59.019 -3.498 0.247 1.00 0.00 H new ATOM 0 HA ASP A 74 61.583 -2.562 1.072 1.00 0.00 H new ATOM 0 HB2 ASP A 74 60.971 -4.245 -0.780 1.00 0.00 H new ATOM 0 HB3 ASP A 74 60.541 -2.859 -1.762 1.00 0.00 H new ATOM 416 N HIS A 75 59.611 -0.528 -0.621 1.00 0.00 N ATOM 417 CA HIS A 75 59.382 0.867 -0.975 1.00 0.00 C ATOM 418 C HIS A 75 59.490 1.749 0.260 1.00 0.00 C ATOM 419 O HIS A 75 60.279 2.695 0.298 1.00 0.00 O ATOM 420 CB HIS A 75 58.007 1.028 -1.624 1.00 0.00 C ATOM 421 CG HIS A 75 57.655 2.450 -1.925 1.00 0.00 C ATOM 422 ND1 HIS A 75 57.578 2.972 -3.200 1.00 0.00 N ATOM 423 CD2 HIS A 75 57.358 3.472 -1.083 1.00 0.00 C ATOM 424 CE1 HIS A 75 57.246 4.265 -3.092 1.00 0.00 C ATOM 425 NE2 HIS A 75 57.103 4.610 -1.829 1.00 0.00 N ATOM 0 H HIS A 75 58.863 -1.161 -0.902 1.00 0.00 H new ATOM 0 HA HIS A 75 60.144 1.176 -1.690 1.00 0.00 H new ATOM 0 HB2 HIS A 75 57.980 0.451 -2.549 1.00 0.00 H new ATOM 0 HB3 HIS A 75 57.250 0.606 -0.963 1.00 0.00 H new ATOM 0 HD1 HIS A 75 57.744 2.464 -4.069 1.00 0.00 H new ATOM 0 HD2 HIS A 75 57.326 3.408 -0.005 1.00 0.00 H new ATOM 0 HE1 HIS A 75 57.113 4.935 -3.929 1.00 0.00 H new ATOM 433 N VAL A 76 58.709 1.417 1.280 1.00 0.00 N ATOM 434 CA VAL A 76 58.733 2.161 2.531 1.00 0.00 C ATOM 435 C VAL A 76 60.141 2.138 3.110 1.00 0.00 C ATOM 436 O VAL A 76 60.622 3.126 3.673 1.00 0.00 O ATOM 437 CB VAL A 76 57.746 1.567 3.557 1.00 0.00 C ATOM 438 CG1 VAL A 76 57.791 2.345 4.867 1.00 0.00 C ATOM 439 CG2 VAL A 76 56.334 1.543 2.987 1.00 0.00 C ATOM 0 H VAL A 76 58.051 0.637 1.265 1.00 0.00 H new ATOM 0 HA VAL A 76 58.431 3.187 2.322 1.00 0.00 H new ATOM 0 HB VAL A 76 58.047 0.541 3.767 1.00 0.00 H new ATOM 0 HG11 VAL A 76 57.087 1.907 5.574 1.00 0.00 H new ATOM 0 HG12 VAL A 76 58.798 2.300 5.282 1.00 0.00 H new ATOM 0 HG13 VAL A 76 57.521 3.385 4.682 1.00 0.00 H new ATOM 0 HG21 VAL A 76 55.651 1.121 3.724 1.00 0.00 H new ATOM 0 HG22 VAL A 76 56.023 2.559 2.744 1.00 0.00 H new ATOM 0 HG23 VAL A 76 56.316 0.932 2.084 1.00 0.00 H new ATOM 449 N PHE A 77 60.808 1.001 2.937 1.00 0.00 N ATOM 450 CA PHE A 77 62.172 0.838 3.413 1.00 0.00 C ATOM 451 C PHE A 77 63.052 1.931 2.830 1.00 0.00 C ATOM 452 O PHE A 77 63.986 2.405 3.477 1.00 0.00 O ATOM 453 CB PHE A 77 62.714 -0.541 3.027 1.00 0.00 C ATOM 454 CG PHE A 77 63.318 -1.293 4.178 1.00 0.00 C ATOM 455 CD1 PHE A 77 62.535 -2.107 4.980 1.00 0.00 C ATOM 456 CD2 PHE A 77 64.672 -1.185 4.458 1.00 0.00 C ATOM 457 CE1 PHE A 77 63.089 -2.800 6.039 1.00 0.00 C ATOM 458 CE2 PHE A 77 65.231 -1.875 5.517 1.00 0.00 C ATOM 459 CZ PHE A 77 64.438 -2.684 6.309 1.00 0.00 C ATOM 0 H PHE A 77 60.423 0.180 2.470 1.00 0.00 H new ATOM 0 HA PHE A 77 62.178 0.916 4.500 1.00 0.00 H new ATOM 0 HB2 PHE A 77 61.905 -1.134 2.601 1.00 0.00 H new ATOM 0 HB3 PHE A 77 63.466 -0.421 2.247 1.00 0.00 H new ATOM 0 HD1 PHE A 77 61.479 -2.201 4.775 1.00 0.00 H new ATOM 0 HD2 PHE A 77 65.296 -0.555 3.842 1.00 0.00 H new ATOM 0 HE1 PHE A 77 62.467 -3.432 6.655 1.00 0.00 H new ATOM 0 HE2 PHE A 77 66.287 -1.782 5.726 1.00 0.00 H new ATOM 0 HZ PHE A 77 64.873 -3.224 7.137 1.00 0.00 H new ATOM 469 N CYS A 78 62.737 2.340 1.604 1.00 0.00 N ATOM 470 CA CYS A 78 63.493 3.393 0.947 1.00 0.00 C ATOM 471 C CYS A 78 63.322 4.696 1.701 1.00 0.00 C ATOM 472 O CYS A 78 64.300 5.368 2.030 1.00 0.00 O ATOM 473 CB CYS A 78 63.058 3.552 -0.511 1.00 0.00 C ATOM 474 SG CYS A 78 64.412 3.932 -1.647 1.00 0.00 S ATOM 0 H CYS A 78 61.969 1.959 1.052 1.00 0.00 H new ATOM 0 HA CYS A 78 64.548 3.118 0.951 1.00 0.00 H new ATOM 0 HB2 CYS A 78 62.572 2.632 -0.836 1.00 0.00 H new ATOM 0 HB3 CYS A 78 62.313 4.345 -0.572 1.00 0.00 H new ATOM 0 HG CYS A 78 63.946 4.045 -2.855 1.00 0.00 H new ATOM 480 N HIS A 79 62.079 5.029 2.015 1.00 0.00 N ATOM 481 CA HIS A 79 61.800 6.232 2.783 1.00 0.00 C ATOM 482 C HIS A 79 62.467 6.118 4.147 1.00 0.00 C ATOM 483 O HIS A 79 62.663 7.113 4.846 1.00 0.00 O ATOM 484 CB HIS A 79 60.296 6.432 2.961 1.00 0.00 C ATOM 485 CG HIS A 79 59.574 6.780 1.698 1.00 0.00 C ATOM 486 ND1 HIS A 79 59.558 8.039 1.138 1.00 0.00 N ATOM 487 CD2 HIS A 79 58.816 6.001 0.888 1.00 0.00 C ATOM 488 CE1 HIS A 79 58.802 7.986 0.032 1.00 0.00 C ATOM 489 NE2 HIS A 79 58.329 6.770 -0.164 1.00 0.00 N ATOM 0 H HIS A 79 61.255 4.489 1.753 1.00 0.00 H new ATOM 0 HA HIS A 79 62.196 7.092 2.243 1.00 0.00 H new ATOM 0 HB2 HIS A 79 59.865 5.520 3.374 1.00 0.00 H new ATOM 0 HB3 HIS A 79 60.129 7.223 3.692 1.00 0.00 H new ATOM 0 HD2 HIS A 79 58.621 4.949 1.036 1.00 0.00 H new ATOM 0 HE1 HIS A 79 58.606 8.829 -0.614 1.00 0.00 H new ATOM 0 HE2 HIS A 79 57.730 6.458 -0.929 1.00 0.00 H new ATOM 497 N SER A 80 62.817 4.883 4.519 1.00 0.00 N ATOM 498 CA SER A 80 63.467 4.623 5.796 1.00 0.00 C ATOM 499 C SER A 80 64.938 5.019 5.759 1.00 0.00 C ATOM 500 O SER A 80 65.580 5.158 6.801 1.00 0.00 O ATOM 501 CB SER A 80 63.334 3.145 6.166 1.00 0.00 C ATOM 502 OG SER A 80 63.219 2.977 7.568 1.00 0.00 O ATOM 0 H SER A 80 62.659 4.051 3.950 1.00 0.00 H new ATOM 0 HA SER A 80 62.971 5.230 6.553 1.00 0.00 H new ATOM 0 HB2 SER A 80 62.459 2.721 5.673 1.00 0.00 H new ATOM 0 HB3 SER A 80 64.202 2.596 5.801 1.00 0.00 H new ATOM 0 HG SER A 80 63.134 2.023 7.777 1.00 0.00 H new ATOM 508 N LEU A 81 65.471 5.194 4.555 1.00 0.00 N ATOM 509 CA LEU A 81 66.867 5.567 4.389 1.00 0.00 C ATOM 510 C LEU A 81 67.086 7.048 4.683 1.00 0.00 C ATOM 511 O LEU A 81 66.923 7.496 5.818 1.00 0.00 O ATOM 512 CB LEU A 81 67.329 5.236 2.977 1.00 0.00 C ATOM 513 CG LEU A 81 67.107 3.782 2.586 1.00 0.00 C ATOM 514 CD1 LEU A 81 66.871 3.659 1.089 1.00 0.00 C ATOM 515 CD2 LEU A 81 68.291 2.928 3.015 1.00 0.00 C ATOM 0 H LEU A 81 64.956 5.083 3.681 1.00 0.00 H new ATOM 0 HA LEU A 81 67.458 4.995 5.104 1.00 0.00 H new ATOM 0 HB2 LEU A 81 66.801 5.877 2.272 1.00 0.00 H new ATOM 0 HB3 LEU A 81 68.390 5.469 2.887 1.00 0.00 H new ATOM 0 HG LEU A 81 66.218 3.420 3.102 1.00 0.00 H new ATOM 0 HD11 LEU A 81 66.715 2.612 0.830 1.00 0.00 H new ATOM 0 HD12 LEU A 81 65.990 4.237 0.811 1.00 0.00 H new ATOM 0 HD13 LEU A 81 67.739 4.040 0.551 1.00 0.00 H new ATOM 0 HD21 LEU A 81 68.115 1.891 2.727 1.00 0.00 H new ATOM 0 HD22 LEU A 81 69.197 3.291 2.529 1.00 0.00 H new ATOM 0 HD23 LEU A 81 68.411 2.989 4.097 1.00 0.00 H new