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 -179:sc= -2.41! USER MOD Set 1.2: A 60 CYS SG : rot 101:sc= -2.08! USER MOD Set 1.3: A 75 HIS : no HE2:sc= -0.595 K(o=-10,f=-15) USER MOD Set 1.4: A 79 HIS : no HD1:sc= -5.26! C(o=-10!,f=-17!) USER MOD Single : A 54 CYS SG : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -1.87 K(o=-1.9,f=-3!) USER MOD Single : A 62 LYS NZ :NH3+ -130:sc= 0.467 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.0941 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 GLN : amide:sc= -0.0712 X(o=-0.071,f=-0.2) USER MOD Single : A 78 CYS SG : rot 180:sc= -0.014 USER MOD Single : A 80 SER OG : rot 50:sc= -0.363 USER MOD ----------------------------------------------------------------- ATOM 68 N LEU A 53 42.175 -1.641 0.297 1.00 0.00 N ATOM 69 CA LEU A 53 42.521 -2.716 -0.625 1.00 0.00 C ATOM 70 C LEU A 53 43.885 -2.478 -1.273 1.00 0.00 C ATOM 71 O LEU A 53 44.259 -3.174 -2.217 1.00 0.00 O ATOM 72 CB LEU A 53 41.448 -2.847 -1.708 1.00 0.00 C ATOM 73 CG LEU A 53 41.143 -4.279 -2.146 1.00 0.00 C ATOM 74 CD1 LEU A 53 40.308 -4.993 -1.094 1.00 0.00 C ATOM 75 CD2 LEU A 53 40.430 -4.284 -3.489 1.00 0.00 C ATOM 0 HA LEU A 53 42.574 -3.642 -0.052 1.00 0.00 H new ATOM 0 HB2 LEU A 53 40.528 -2.391 -1.343 1.00 0.00 H new ATOM 0 HB3 LEU A 53 41.763 -2.275 -2.581 1.00 0.00 H new ATOM 0 HG LEU A 53 42.086 -4.814 -2.255 1.00 0.00 H new ATOM 0 HD11 LEU A 53 40.101 -6.011 -1.423 1.00 0.00 H new ATOM 0 HD12 LEU A 53 40.856 -5.021 -0.152 1.00 0.00 H new ATOM 0 HD13 LEU A 53 39.368 -4.459 -0.952 1.00 0.00 H new ATOM 0 HD21 LEU A 53 40.220 -5.312 -3.786 1.00 0.00 H new ATOM 0 HD22 LEU A 53 39.494 -3.732 -3.406 1.00 0.00 H new ATOM 0 HD23 LEU A 53 41.064 -3.812 -4.239 1.00 0.00 H new ATOM 87 N CYS A 54 44.626 -1.496 -0.764 1.00 0.00 N ATOM 88 CA CYS A 54 45.944 -1.179 -1.301 1.00 0.00 C ATOM 89 C CYS A 54 46.601 -0.053 -0.509 1.00 0.00 C ATOM 90 O CYS A 54 46.083 0.383 0.519 1.00 0.00 O ATOM 91 CB CYS A 54 45.836 -0.784 -2.776 1.00 0.00 C ATOM 92 SG CYS A 54 44.866 0.714 -3.070 1.00 0.00 S ATOM 0 H CYS A 54 44.336 -0.908 0.018 1.00 0.00 H new ATOM 0 HA CYS A 54 46.566 -2.070 -1.214 1.00 0.00 H new ATOM 0 HB2 CYS A 54 46.839 -0.639 -3.177 1.00 0.00 H new ATOM 0 HB3 CYS A 54 45.388 -1.609 -3.330 1.00 0.00 H new ATOM 0 HG CYS A 54 44.834 0.967 -4.345 1.00 0.00 H new ATOM 98 N PHE A 55 47.748 0.413 -0.996 1.00 0.00 N ATOM 99 CA PHE A 55 48.481 1.488 -0.339 1.00 0.00 C ATOM 100 C PHE A 55 49.259 2.309 -1.361 1.00 0.00 C ATOM 101 O PHE A 55 49.291 1.974 -2.545 1.00 0.00 O ATOM 102 CB PHE A 55 49.437 0.915 0.710 1.00 0.00 C ATOM 103 CG PHE A 55 48.817 -0.150 1.571 1.00 0.00 C ATOM 104 CD1 PHE A 55 48.046 0.192 2.671 1.00 0.00 C ATOM 105 CD2 PHE A 55 49.005 -1.491 1.280 1.00 0.00 C ATOM 106 CE1 PHE A 55 47.473 -0.785 3.463 1.00 0.00 C ATOM 107 CE2 PHE A 55 48.436 -2.472 2.069 1.00 0.00 C ATOM 108 CZ PHE A 55 47.669 -2.119 3.162 1.00 0.00 C ATOM 0 H PHE A 55 48.190 0.061 -1.845 1.00 0.00 H new ATOM 0 HA PHE A 55 47.762 2.140 0.157 1.00 0.00 H new ATOM 0 HB2 PHE A 55 50.310 0.500 0.206 1.00 0.00 H new ATOM 0 HB3 PHE A 55 49.792 1.725 1.347 1.00 0.00 H new ATOM 0 HD1 PHE A 55 47.891 1.233 2.912 1.00 0.00 H new ATOM 0 HD2 PHE A 55 49.603 -1.773 0.426 1.00 0.00 H new ATOM 0 HE1 PHE A 55 46.873 -0.506 4.316 1.00 0.00 H new ATOM 0 HE2 PHE A 55 48.591 -3.514 1.831 1.00 0.00 H new ATOM 0 HZ PHE A 55 47.223 -2.884 3.780 1.00 0.00 H new ATOM 118 N ASN A 56 49.885 3.387 -0.899 1.00 0.00 N ATOM 119 CA ASN A 56 50.659 4.255 -1.780 1.00 0.00 C ATOM 120 C ASN A 56 51.925 4.751 -1.083 1.00 0.00 C ATOM 121 O ASN A 56 51.879 5.196 0.064 1.00 0.00 O ATOM 122 CB ASN A 56 49.809 5.446 -2.228 1.00 0.00 C ATOM 123 CG ASN A 56 49.549 5.446 -3.722 1.00 0.00 C ATOM 124 OD1 ASN A 56 50.477 5.552 -4.525 1.00 0.00 O ATOM 125 ND2 ASN A 56 48.282 5.327 -4.101 1.00 0.00 N ATOM 0 H ASN A 56 49.872 3.680 0.078 1.00 0.00 H new ATOM 0 HA ASN A 56 50.953 3.676 -2.655 1.00 0.00 H new ATOM 0 HB2 ASN A 56 48.857 5.429 -1.697 1.00 0.00 H new ATOM 0 HB3 ASN A 56 50.312 6.372 -1.950 1.00 0.00 H new ATOM 0 HD21 ASN A 56 48.045 5.321 -5.093 1.00 0.00 H new ATOM 0 HD22 ASN A 56 47.546 5.242 -3.400 1.00 0.00 H new ATOM 132 N CYS A 57 53.051 4.678 -1.787 1.00 0.00 N ATOM 133 CA CYS A 57 54.326 5.129 -1.238 1.00 0.00 C ATOM 134 C CYS A 57 54.382 6.658 -1.219 1.00 0.00 C ATOM 135 O CYS A 57 54.367 7.298 -2.269 1.00 0.00 O ATOM 136 CB CYS A 57 55.485 4.561 -2.062 1.00 0.00 C ATOM 137 SG CYS A 57 57.126 5.211 -1.606 1.00 0.00 S ATOM 0 H CYS A 57 53.107 4.311 -2.737 1.00 0.00 H new ATOM 0 HA CYS A 57 54.417 4.766 -0.214 1.00 0.00 H new ATOM 0 HB2 CYS A 57 55.495 3.477 -1.953 1.00 0.00 H new ATOM 0 HB3 CYS A 57 55.304 4.774 -3.116 1.00 0.00 H new ATOM 0 HG CYS A 57 58.031 4.680 -2.373 1.00 0.00 H new ATOM 142 N PRO A 58 54.432 7.267 -0.019 1.00 0.00 N ATOM 143 CA PRO A 58 54.472 8.728 0.123 1.00 0.00 C ATOM 144 C PRO A 58 55.797 9.344 -0.317 1.00 0.00 C ATOM 145 O PRO A 58 55.934 10.568 -0.354 1.00 0.00 O ATOM 146 CB PRO A 58 54.263 8.943 1.623 1.00 0.00 C ATOM 147 CG PRO A 58 54.757 7.691 2.257 1.00 0.00 C ATOM 148 CD PRO A 58 54.439 6.585 1.290 1.00 0.00 C ATOM 0 HA PRO A 58 53.724 9.207 -0.509 1.00 0.00 H new ATOM 0 HB2 PRO A 58 54.816 9.812 1.979 1.00 0.00 H new ATOM 0 HB3 PRO A 58 53.212 9.117 1.855 1.00 0.00 H new ATOM 0 HG2 PRO A 58 55.829 7.747 2.448 1.00 0.00 H new ATOM 0 HG3 PRO A 58 54.271 7.522 3.218 1.00 0.00 H new ATOM 0 HD2 PRO A 58 55.186 5.792 1.326 1.00 0.00 H new ATOM 0 HD3 PRO A 58 53.475 6.125 1.509 1.00 0.00 H new ATOM 156 N ILE A 59 56.776 8.505 -0.646 1.00 0.00 N ATOM 157 CA ILE A 59 58.078 9.005 -1.072 1.00 0.00 C ATOM 158 C ILE A 59 58.130 9.240 -2.580 1.00 0.00 C ATOM 159 O ILE A 59 58.482 10.332 -3.025 1.00 0.00 O ATOM 160 CB ILE A 59 59.217 8.050 -0.671 1.00 0.00 C ATOM 161 CG1 ILE A 59 59.096 7.669 0.806 1.00 0.00 C ATOM 162 CG2 ILE A 59 60.566 8.699 -0.950 1.00 0.00 C ATOM 163 CD1 ILE A 59 58.500 6.298 1.029 1.00 0.00 C ATOM 0 H ILE A 59 56.694 7.489 -0.626 1.00 0.00 H new ATOM 0 HA ILE A 59 58.218 9.957 -0.560 1.00 0.00 H new ATOM 0 HB ILE A 59 59.141 7.140 -1.266 1.00 0.00 H new ATOM 0 HG12 ILE A 59 60.084 7.706 1.264 1.00 0.00 H new ATOM 0 HG13 ILE A 59 58.481 8.411 1.315 1.00 0.00 H new ATOM 0 HG21 ILE A 59 61.365 8.015 -0.663 1.00 0.00 H new ATOM 0 HG22 ILE A 59 60.647 8.926 -2.013 1.00 0.00 H new ATOM 0 HG23 ILE A 59 60.653 9.620 -0.374 1.00 0.00 H new ATOM 0 HD11 ILE A 59 58.444 6.095 2.098 1.00 0.00 H new ATOM 0 HD12 ILE A 59 57.498 6.263 0.600 1.00 0.00 H new ATOM 0 HD13 ILE A 59 59.127 5.546 0.549 1.00 0.00 H new ATOM 175 N CYS A 60 57.786 8.223 -3.370 1.00 0.00 N ATOM 176 CA CYS A 60 57.811 8.368 -4.825 1.00 0.00 C ATOM 177 C CYS A 60 56.405 8.291 -5.430 1.00 0.00 C ATOM 178 O CYS A 60 56.210 8.647 -6.593 1.00 0.00 O ATOM 179 CB CYS A 60 58.732 7.322 -5.457 1.00 0.00 C ATOM 180 SG CYS A 60 58.071 5.630 -5.445 1.00 0.00 S ATOM 0 H CYS A 60 57.492 7.306 -3.035 1.00 0.00 H new ATOM 0 HA CYS A 60 58.207 9.359 -5.048 1.00 0.00 H new ATOM 0 HB2 CYS A 60 58.936 7.611 -6.488 1.00 0.00 H new ATOM 0 HB3 CYS A 60 59.686 7.330 -4.929 1.00 0.00 H new ATOM 0 HG CYS A 60 57.591 5.343 -6.619 1.00 0.00 H new ATOM 185 N ASP A 61 55.428 7.847 -4.632 1.00 0.00 N ATOM 186 CA ASP A 61 54.029 7.747 -5.071 1.00 0.00 C ATOM 187 C ASP A 61 53.712 6.400 -5.718 1.00 0.00 C ATOM 188 O ASP A 61 52.766 6.291 -6.498 1.00 0.00 O ATOM 189 CB ASP A 61 53.676 8.879 -6.041 1.00 0.00 C ATOM 190 CG ASP A 61 52.239 9.342 -5.892 1.00 0.00 C ATOM 191 OD1 ASP A 61 51.427 8.585 -5.321 1.00 0.00 O ATOM 192 OD2 ASP A 61 51.928 10.464 -6.344 1.00 0.00 O ATOM 0 H ASP A 61 55.582 7.548 -3.669 1.00 0.00 H new ATOM 0 HA ASP A 61 53.419 7.836 -4.172 1.00 0.00 H new ATOM 0 HB2 ASP A 61 54.346 9.722 -5.871 1.00 0.00 H new ATOM 0 HB3 ASP A 61 53.842 8.542 -7.064 1.00 0.00 H new ATOM 197 N LYS A 62 54.487 5.372 -5.388 1.00 0.00 N ATOM 198 CA LYS A 62 54.249 4.042 -5.942 1.00 0.00 C ATOM 199 C LYS A 62 53.129 3.336 -5.183 1.00 0.00 C ATOM 200 O LYS A 62 53.151 3.260 -3.955 1.00 0.00 O ATOM 201 CB LYS A 62 55.522 3.193 -5.891 1.00 0.00 C ATOM 202 CG LYS A 62 55.629 2.190 -7.028 1.00 0.00 C ATOM 203 CD LYS A 62 55.307 0.779 -6.562 1.00 0.00 C ATOM 204 CE LYS A 62 55.089 -0.158 -7.739 1.00 0.00 C ATOM 205 NZ LYS A 62 54.877 -1.565 -7.299 1.00 0.00 N ATOM 0 H LYS A 62 55.278 5.431 -4.746 1.00 0.00 H new ATOM 0 HA LYS A 62 53.951 4.164 -6.983 1.00 0.00 H new ATOM 0 HB2 LYS A 62 56.390 3.852 -5.916 1.00 0.00 H new ATOM 0 HB3 LYS A 62 55.555 2.659 -4.942 1.00 0.00 H new ATOM 0 HG2 LYS A 62 54.947 2.474 -7.829 1.00 0.00 H new ATOM 0 HG3 LYS A 62 56.637 2.216 -7.443 1.00 0.00 H new ATOM 0 HD2 LYS A 62 56.122 0.404 -5.943 1.00 0.00 H new ATOM 0 HD3 LYS A 62 54.414 0.795 -5.938 1.00 0.00 H new ATOM 0 HE2 LYS A 62 54.225 0.176 -8.314 1.00 0.00 H new ATOM 0 HE3 LYS A 62 55.951 -0.112 -8.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 55.506 -2.195 -7.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 55.089 -1.647 -6.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 53.888 -1.837 -7.469 1.00 0.00 H new ATOM 219 N ILE A 63 52.149 2.826 -5.921 1.00 0.00 N ATOM 220 CA ILE A 63 51.019 2.131 -5.315 1.00 0.00 C ATOM 221 C ILE A 63 51.369 0.681 -4.991 1.00 0.00 C ATOM 222 O ILE A 63 52.306 0.118 -5.556 1.00 0.00 O ATOM 223 CB ILE A 63 49.784 2.152 -6.237 1.00 0.00 C ATOM 224 CG1 ILE A 63 49.587 3.548 -6.834 1.00 0.00 C ATOM 225 CG2 ILE A 63 48.543 1.715 -5.474 1.00 0.00 C ATOM 226 CD1 ILE A 63 48.388 3.648 -7.752 1.00 0.00 C ATOM 0 H ILE A 63 52.114 2.881 -6.939 1.00 0.00 H new ATOM 0 HA ILE A 63 50.785 2.661 -4.392 1.00 0.00 H new ATOM 0 HB ILE A 63 49.949 1.449 -7.054 1.00 0.00 H new ATOM 0 HG12 ILE A 63 49.475 4.269 -6.024 1.00 0.00 H new ATOM 0 HG13 ILE A 63 50.483 3.827 -7.388 1.00 0.00 H new ATOM 0 HG21 ILE A 63 47.680 1.736 -6.140 1.00 0.00 H new ATOM 0 HG22 ILE A 63 48.686 0.703 -5.096 1.00 0.00 H new ATOM 0 HG23 ILE A 63 48.372 2.393 -4.638 1.00 0.00 H new ATOM 0 HD11 ILE A 63 48.309 4.664 -8.139 1.00 0.00 H new ATOM 0 HD12 ILE A 63 48.506 2.952 -8.582 1.00 0.00 H new ATOM 0 HD13 ILE A 63 47.483 3.400 -7.197 1.00 0.00 H new ATOM 238 N PHE A 64 50.610 0.083 -4.077 1.00 0.00 N ATOM 239 CA PHE A 64 50.839 -1.301 -3.678 1.00 0.00 C ATOM 240 C PHE A 64 49.543 -1.952 -3.193 1.00 0.00 C ATOM 241 O PHE A 64 48.953 -1.508 -2.210 1.00 0.00 O ATOM 242 CB PHE A 64 51.891 -1.364 -2.570 1.00 0.00 C ATOM 243 CG PHE A 64 53.302 -1.286 -3.076 1.00 0.00 C ATOM 244 CD1 PHE A 64 53.980 -2.434 -3.452 1.00 0.00 C ATOM 245 CD2 PHE A 64 53.950 -0.066 -3.173 1.00 0.00 C ATOM 246 CE1 PHE A 64 55.280 -2.366 -3.917 1.00 0.00 C ATOM 247 CE2 PHE A 64 55.249 0.009 -3.636 1.00 0.00 C ATOM 248 CZ PHE A 64 55.915 -1.144 -4.008 1.00 0.00 C ATOM 0 H PHE A 64 49.831 0.536 -3.599 1.00 0.00 H new ATOM 0 HA PHE A 64 51.198 -1.848 -4.550 1.00 0.00 H new ATOM 0 HB2 PHE A 64 51.719 -0.546 -1.870 1.00 0.00 H new ATOM 0 HB3 PHE A 64 51.764 -2.292 -2.013 1.00 0.00 H new ATOM 0 HD1 PHE A 64 53.488 -3.393 -3.381 1.00 0.00 H new ATOM 0 HD2 PHE A 64 53.434 0.837 -2.883 1.00 0.00 H new ATOM 0 HE1 PHE A 64 55.798 -3.268 -4.209 1.00 0.00 H new ATOM 0 HE2 PHE A 64 55.744 0.966 -3.707 1.00 0.00 H new ATOM 0 HZ PHE A 64 56.931 -1.089 -4.369 1.00 0.00 H new ATOM 258 N PRO A 65 49.082 -3.020 -3.870 1.00 0.00 N ATOM 259 CA PRO A 65 47.851 -3.719 -3.486 1.00 0.00 C ATOM 260 C PRO A 65 47.859 -4.140 -2.021 1.00 0.00 C ATOM 261 O PRO A 65 48.915 -4.209 -1.391 1.00 0.00 O ATOM 262 CB PRO A 65 47.837 -4.950 -4.392 1.00 0.00 C ATOM 263 CG PRO A 65 48.662 -4.569 -5.570 1.00 0.00 C ATOM 264 CD PRO A 65 49.717 -3.631 -5.052 1.00 0.00 C ATOM 0 HA PRO A 65 46.973 -3.083 -3.598 1.00 0.00 H new ATOM 0 HB2 PRO A 65 48.253 -5.820 -3.883 1.00 0.00 H new ATOM 0 HB3 PRO A 65 46.821 -5.210 -4.689 1.00 0.00 H new ATOM 0 HG2 PRO A 65 49.113 -5.448 -6.031 1.00 0.00 H new ATOM 0 HG3 PRO A 65 48.052 -4.087 -6.334 1.00 0.00 H new ATOM 0 HD2 PRO A 65 50.631 -4.162 -4.787 1.00 0.00 H new ATOM 0 HD3 PRO A 65 49.988 -2.881 -5.795 1.00 0.00 H new ATOM 272 N ALA A 66 46.678 -4.423 -1.485 1.00 0.00 N ATOM 273 CA ALA A 66 46.551 -4.840 -0.096 1.00 0.00 C ATOM 274 C ALA A 66 47.271 -6.163 0.150 1.00 0.00 C ATOM 275 O ALA A 66 47.710 -6.444 1.264 1.00 0.00 O ATOM 276 CB ALA A 66 45.083 -4.957 0.289 1.00 0.00 C ATOM 0 H ALA A 66 45.795 -4.371 -1.992 1.00 0.00 H new ATOM 0 HA ALA A 66 47.020 -4.080 0.529 1.00 0.00 H new ATOM 0 HB1 ALA A 66 45.004 -5.270 1.330 1.00 0.00 H new ATOM 0 HB2 ALA A 66 44.595 -3.990 0.162 1.00 0.00 H new ATOM 0 HB3 ALA A 66 44.597 -5.695 -0.349 1.00 0.00 H new ATOM 282 N THR A 67 47.394 -6.969 -0.902 1.00 0.00 N ATOM 283 CA THR A 67 48.066 -8.258 -0.801 1.00 0.00 C ATOM 284 C THR A 67 49.580 -8.077 -0.813 1.00 0.00 C ATOM 285 O THR A 67 50.321 -8.939 -0.343 1.00 0.00 O ATOM 286 CB THR A 67 47.638 -9.174 -1.949 1.00 0.00 C ATOM 287 OG1 THR A 67 47.217 -8.416 -3.070 1.00 0.00 O ATOM 288 CG2 THR A 67 46.510 -10.113 -1.576 1.00 0.00 C ATOM 0 H THR A 67 47.037 -6.751 -1.832 1.00 0.00 H new ATOM 0 HA THR A 67 47.778 -8.720 0.144 1.00 0.00 H new ATOM 0 HB THR A 67 48.520 -9.768 -2.187 1.00 0.00 H new ATOM 0 HG1 THR A 67 46.950 -9.022 -3.793 1.00 0.00 H new ATOM 0 HG21 THR A 67 46.255 -10.734 -2.434 1.00 0.00 H new ATOM 0 HG22 THR A 67 46.824 -10.749 -0.748 1.00 0.00 H new ATOM 0 HG23 THR A 67 45.637 -9.533 -1.276 1.00 0.00 H new ATOM 296 N GLU A 68 50.032 -6.953 -1.360 1.00 0.00 N ATOM 297 CA GLU A 68 51.454 -6.664 -1.437 1.00 0.00 C ATOM 298 C GLU A 68 51.892 -5.748 -0.299 1.00 0.00 C ATOM 299 O GLU A 68 52.854 -4.993 -0.433 1.00 0.00 O ATOM 300 CB GLU A 68 51.794 -6.020 -2.783 1.00 0.00 C ATOM 301 CG GLU A 68 52.073 -7.028 -3.886 1.00 0.00 C ATOM 302 CD GLU A 68 52.854 -6.429 -5.039 1.00 0.00 C ATOM 303 OE1 GLU A 68 53.509 -5.386 -4.834 1.00 0.00 O ATOM 304 OE2 GLU A 68 52.810 -7.003 -6.147 1.00 0.00 O ATOM 0 H GLU A 68 49.432 -6.229 -1.756 1.00 0.00 H new ATOM 0 HA GLU A 68 51.992 -7.607 -1.345 1.00 0.00 H new ATOM 0 HB2 GLU A 68 50.967 -5.379 -3.089 1.00 0.00 H new ATOM 0 HB3 GLU A 68 52.666 -5.378 -2.659 1.00 0.00 H new ATOM 0 HG2 GLU A 68 52.630 -7.869 -3.472 1.00 0.00 H new ATOM 0 HG3 GLU A 68 51.128 -7.424 -4.259 1.00 0.00 H new ATOM 311 N LYS A 69 51.182 -5.821 0.823 1.00 0.00 N ATOM 312 CA LYS A 69 51.504 -5.000 1.985 1.00 0.00 C ATOM 313 C LYS A 69 52.949 -5.223 2.418 1.00 0.00 C ATOM 314 O LYS A 69 53.610 -4.308 2.911 1.00 0.00 O ATOM 315 CB LYS A 69 50.556 -5.321 3.143 1.00 0.00 C ATOM 316 CG LYS A 69 50.564 -4.271 4.242 1.00 0.00 C ATOM 317 CD LYS A 69 50.402 -4.899 5.619 1.00 0.00 C ATOM 318 CE LYS A 69 49.048 -4.572 6.227 1.00 0.00 C ATOM 319 NZ LYS A 69 47.986 -5.498 5.747 1.00 0.00 N ATOM 0 H LYS A 69 50.381 -6.439 0.952 1.00 0.00 H new ATOM 0 HA LYS A 69 51.382 -3.953 1.707 1.00 0.00 H new ATOM 0 HB2 LYS A 69 49.542 -5.422 2.755 1.00 0.00 H new ATOM 0 HB3 LYS A 69 50.831 -6.285 3.571 1.00 0.00 H new ATOM 0 HG2 LYS A 69 51.499 -3.712 4.204 1.00 0.00 H new ATOM 0 HG3 LYS A 69 49.758 -3.557 4.070 1.00 0.00 H new ATOM 0 HD2 LYS A 69 50.515 -5.980 5.542 1.00 0.00 H new ATOM 0 HD3 LYS A 69 51.193 -4.542 6.278 1.00 0.00 H new ATOM 0 HE2 LYS A 69 49.115 -4.628 7.314 1.00 0.00 H new ATOM 0 HE3 LYS A 69 48.776 -3.547 5.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 47.078 -5.242 6.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 47.904 -5.426 4.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 48.233 -6.474 6.008 1.00 0.00 H new ATOM 333 N GLN A 70 53.435 -6.444 2.223 1.00 0.00 N ATOM 334 CA GLN A 70 54.803 -6.788 2.587 1.00 0.00 C ATOM 335 C GLN A 70 55.793 -6.024 1.717 1.00 0.00 C ATOM 336 O GLN A 70 56.793 -5.498 2.207 1.00 0.00 O ATOM 337 CB GLN A 70 55.030 -8.295 2.439 1.00 0.00 C ATOM 338 CG GLN A 70 56.370 -8.764 2.982 1.00 0.00 C ATOM 339 CD GLN A 70 56.595 -8.345 4.421 1.00 0.00 C ATOM 340 OE1 GLN A 70 56.155 -9.019 5.353 1.00 0.00 O ATOM 341 NE2 GLN A 70 57.285 -7.226 4.611 1.00 0.00 N ATOM 0 H GLN A 70 52.901 -7.211 1.815 1.00 0.00 H new ATOM 0 HA GLN A 70 54.963 -6.508 3.628 1.00 0.00 H new ATOM 0 HB2 GLN A 70 54.231 -8.827 2.956 1.00 0.00 H new ATOM 0 HB3 GLN A 70 54.961 -8.563 1.385 1.00 0.00 H new ATOM 0 HG2 GLN A 70 56.427 -9.850 2.911 1.00 0.00 H new ATOM 0 HG3 GLN A 70 57.170 -8.362 2.361 1.00 0.00 H new ATOM 0 HE21 GLN A 70 57.631 -6.698 3.810 1.00 0.00 H new ATOM 0 HE22 GLN A 70 57.469 -6.895 5.558 1.00 0.00 H new ATOM 350 N ILE A 71 55.502 -5.964 0.425 1.00 0.00 N ATOM 351 CA ILE A 71 56.357 -5.261 -0.521 1.00 0.00 C ATOM 352 C ILE A 71 56.257 -3.752 -0.321 1.00 0.00 C ATOM 353 O ILE A 71 57.220 -3.022 -0.547 1.00 0.00 O ATOM 354 CB ILE A 71 55.988 -5.601 -1.978 1.00 0.00 C ATOM 355 CG1 ILE A 71 55.867 -7.116 -2.156 1.00 0.00 C ATOM 356 CG2 ILE A 71 57.027 -5.031 -2.932 1.00 0.00 C ATOM 357 CD1 ILE A 71 55.515 -7.533 -3.568 1.00 0.00 C ATOM 0 H ILE A 71 54.678 -6.395 0.007 1.00 0.00 H new ATOM 0 HA ILE A 71 57.379 -5.588 -0.332 1.00 0.00 H new ATOM 0 HB ILE A 71 55.023 -5.149 -2.209 1.00 0.00 H new ATOM 0 HG12 ILE A 71 56.810 -7.583 -1.872 1.00 0.00 H new ATOM 0 HG13 ILE A 71 55.106 -7.494 -1.474 1.00 0.00 H new ATOM 0 HG21 ILE A 71 56.754 -5.279 -3.958 1.00 0.00 H new ATOM 0 HG22 ILE A 71 57.069 -3.948 -2.819 1.00 0.00 H new ATOM 0 HG23 ILE A 71 58.004 -5.458 -2.704 1.00 0.00 H new ATOM 0 HD11 ILE A 71 55.446 -8.620 -3.620 1.00 0.00 H new ATOM 0 HD12 ILE A 71 54.557 -7.095 -3.849 1.00 0.00 H new ATOM 0 HD13 ILE A 71 56.288 -7.185 -4.253 1.00 0.00 H new ATOM 369 N PHE A 72 55.084 -3.296 0.107 1.00 0.00 N ATOM 370 CA PHE A 72 54.856 -1.875 0.343 1.00 0.00 C ATOM 371 C PHE A 72 55.679 -1.387 1.531 1.00 0.00 C ATOM 372 O PHE A 72 56.170 -0.257 1.538 1.00 0.00 O ATOM 373 CB PHE A 72 53.368 -1.609 0.588 1.00 0.00 C ATOM 374 CG PHE A 72 53.057 -0.179 0.924 1.00 0.00 C ATOM 375 CD1 PHE A 72 53.495 0.850 0.107 1.00 0.00 C ATOM 376 CD2 PHE A 72 52.327 0.138 2.059 1.00 0.00 C ATOM 377 CE1 PHE A 72 53.211 2.168 0.413 1.00 0.00 C ATOM 378 CE2 PHE A 72 52.039 1.452 2.371 1.00 0.00 C ATOM 379 CZ PHE A 72 52.483 2.469 1.547 1.00 0.00 C ATOM 0 H PHE A 72 54.277 -3.890 0.297 1.00 0.00 H new ATOM 0 HA PHE A 72 55.171 -1.326 -0.544 1.00 0.00 H new ATOM 0 HB2 PHE A 72 52.806 -1.894 -0.301 1.00 0.00 H new ATOM 0 HB3 PHE A 72 53.023 -2.247 1.402 1.00 0.00 H new ATOM 0 HD1 PHE A 72 54.066 0.620 -0.781 1.00 0.00 H new ATOM 0 HD2 PHE A 72 51.979 -0.653 2.707 1.00 0.00 H new ATOM 0 HE1 PHE A 72 53.558 2.960 -0.234 1.00 0.00 H new ATOM 0 HE2 PHE A 72 51.468 1.685 3.258 1.00 0.00 H new ATOM 0 HZ PHE A 72 52.261 3.498 1.790 1.00 0.00 H new ATOM 389 N GLU A 73 55.833 -2.250 2.529 1.00 0.00 N ATOM 390 CA GLU A 73 56.604 -1.911 3.714 1.00 0.00 C ATOM 391 C GLU A 73 58.085 -1.935 3.387 1.00 0.00 C ATOM 392 O GLU A 73 58.853 -1.092 3.851 1.00 0.00 O ATOM 393 CB GLU A 73 56.296 -2.887 4.851 1.00 0.00 C ATOM 394 CG GLU A 73 54.936 -2.664 5.492 1.00 0.00 C ATOM 395 CD GLU A 73 54.984 -2.741 7.006 1.00 0.00 C ATOM 396 OE1 GLU A 73 55.878 -3.432 7.537 1.00 0.00 O ATOM 397 OE2 GLU A 73 54.129 -2.108 7.661 1.00 0.00 O ATOM 0 H GLU A 73 55.433 -3.188 2.539 1.00 0.00 H new ATOM 0 HA GLU A 73 56.327 -0.908 4.039 1.00 0.00 H new ATOM 0 HB2 GLU A 73 56.345 -3.906 4.467 1.00 0.00 H new ATOM 0 HB3 GLU A 73 57.068 -2.797 5.615 1.00 0.00 H new ATOM 0 HG2 GLU A 73 54.554 -1.688 5.194 1.00 0.00 H new ATOM 0 HG3 GLU A 73 54.235 -3.409 5.116 1.00 0.00 H new ATOM 404 N ASP A 74 58.478 -2.904 2.572 1.00 0.00 N ATOM 405 CA ASP A 74 59.865 -3.037 2.165 1.00 0.00 C ATOM 406 C ASP A 74 60.247 -1.905 1.221 1.00 0.00 C ATOM 407 O ASP A 74 61.333 -1.328 1.322 1.00 0.00 O ATOM 408 CB ASP A 74 60.101 -4.389 1.490 1.00 0.00 C ATOM 409 CG ASP A 74 60.116 -5.538 2.480 1.00 0.00 C ATOM 410 OD1 ASP A 74 59.573 -5.368 3.593 1.00 0.00 O ATOM 411 OD2 ASP A 74 60.669 -6.605 2.145 1.00 0.00 O ATOM 0 H ASP A 74 57.853 -3.609 2.181 1.00 0.00 H new ATOM 0 HA ASP A 74 60.492 -2.981 3.055 1.00 0.00 H new ATOM 0 HB2 ASP A 74 59.321 -4.562 0.749 1.00 0.00 H new ATOM 0 HB3 ASP A 74 61.050 -4.363 0.954 1.00 0.00 H new ATOM 416 N HIS A 75 59.337 -1.584 0.307 1.00 0.00 N ATOM 417 CA HIS A 75 59.561 -0.515 -0.658 1.00 0.00 C ATOM 418 C HIS A 75 59.860 0.791 0.063 1.00 0.00 C ATOM 419 O HIS A 75 60.894 1.419 -0.165 1.00 0.00 O ATOM 420 CB HIS A 75 58.339 -0.356 -1.563 1.00 0.00 C ATOM 421 CG HIS A 75 58.440 0.801 -2.504 1.00 0.00 C ATOM 422 ND1 HIS A 75 58.591 0.673 -3.868 1.00 0.00 N ATOM 423 CD2 HIS A 75 58.408 2.133 -2.252 1.00 0.00 C ATOM 424 CE1 HIS A 75 58.644 1.906 -4.390 1.00 0.00 C ATOM 425 NE2 HIS A 75 58.536 2.820 -3.448 1.00 0.00 N ATOM 0 H HIS A 75 58.435 -2.051 0.215 1.00 0.00 H new ATOM 0 HA HIS A 75 60.420 -0.775 -1.276 1.00 0.00 H new ATOM 0 HB2 HIS A 75 58.202 -1.271 -2.139 1.00 0.00 H new ATOM 0 HB3 HIS A 75 57.451 -0.233 -0.943 1.00 0.00 H new ATOM 0 HD1 HIS A 75 58.652 -0.203 -4.387 1.00 0.00 H new ATOM 0 HD2 HIS A 75 58.300 2.585 -1.277 1.00 0.00 H new ATOM 0 HE1 HIS A 75 58.760 2.121 -5.442 1.00 0.00 H new ATOM 433 N VAL A 76 58.956 1.183 0.951 1.00 0.00 N ATOM 434 CA VAL A 76 59.134 2.403 1.729 1.00 0.00 C ATOM 435 C VAL A 76 60.415 2.304 2.544 1.00 0.00 C ATOM 436 O VAL A 76 61.169 3.272 2.683 1.00 0.00 O ATOM 437 CB VAL A 76 57.942 2.644 2.676 1.00 0.00 C ATOM 438 CG1 VAL A 76 58.124 3.938 3.459 1.00 0.00 C ATOM 439 CG2 VAL A 76 56.637 2.666 1.894 1.00 0.00 C ATOM 0 H VAL A 76 58.094 0.676 1.151 1.00 0.00 H new ATOM 0 HA VAL A 76 59.194 3.242 1.036 1.00 0.00 H new ATOM 0 HB VAL A 76 57.901 1.822 3.390 1.00 0.00 H new ATOM 0 HG11 VAL A 76 57.270 4.086 4.120 1.00 0.00 H new ATOM 0 HG12 VAL A 76 59.037 3.879 4.052 1.00 0.00 H new ATOM 0 HG13 VAL A 76 58.196 4.776 2.766 1.00 0.00 H new ATOM 0 HG21 VAL A 76 55.806 2.837 2.578 1.00 0.00 H new ATOM 0 HG22 VAL A 76 56.669 3.466 1.155 1.00 0.00 H new ATOM 0 HG23 VAL A 76 56.500 1.710 1.388 1.00 0.00 H new ATOM 449 N PHE A 77 60.665 1.107 3.063 1.00 0.00 N ATOM 450 CA PHE A 77 61.863 0.851 3.848 1.00 0.00 C ATOM 451 C PHE A 77 63.098 1.231 3.047 1.00 0.00 C ATOM 452 O PHE A 77 64.106 1.663 3.606 1.00 0.00 O ATOM 453 CB PHE A 77 61.930 -0.623 4.258 1.00 0.00 C ATOM 454 CG PHE A 77 61.904 -0.833 5.744 1.00 0.00 C ATOM 455 CD1 PHE A 77 60.700 -0.938 6.422 1.00 0.00 C ATOM 456 CD2 PHE A 77 63.085 -0.927 6.465 1.00 0.00 C ATOM 457 CE1 PHE A 77 60.673 -1.130 7.789 1.00 0.00 C ATOM 458 CE2 PHE A 77 63.063 -1.119 7.832 1.00 0.00 C ATOM 459 CZ PHE A 77 61.856 -1.222 8.496 1.00 0.00 C ATOM 0 H PHE A 77 60.052 0.299 2.953 1.00 0.00 H new ATOM 0 HA PHE A 77 61.826 1.459 4.752 1.00 0.00 H new ATOM 0 HB2 PHE A 77 61.091 -1.155 3.809 1.00 0.00 H new ATOM 0 HB3 PHE A 77 62.841 -1.064 3.853 1.00 0.00 H new ATOM 0 HD1 PHE A 77 59.772 -0.869 5.875 1.00 0.00 H new ATOM 0 HD2 PHE A 77 64.032 -0.849 5.952 1.00 0.00 H new ATOM 0 HE1 PHE A 77 59.728 -1.208 8.305 1.00 0.00 H new ATOM 0 HE2 PHE A 77 63.990 -1.189 8.382 1.00 0.00 H new ATOM 0 HZ PHE A 77 61.837 -1.374 9.565 1.00 0.00 H new ATOM 469 N CYS A 78 63.008 1.080 1.728 1.00 0.00 N ATOM 470 CA CYS A 78 64.119 1.426 0.859 1.00 0.00 C ATOM 471 C CYS A 78 64.346 2.925 0.886 1.00 0.00 C ATOM 472 O CYS A 78 65.471 3.391 1.062 1.00 0.00 O ATOM 473 CB CYS A 78 63.867 0.944 -0.571 1.00 0.00 C ATOM 474 SG CYS A 78 65.327 0.256 -1.386 1.00 0.00 S ATOM 0 H CYS A 78 62.183 0.723 1.245 1.00 0.00 H new ATOM 0 HA CYS A 78 65.016 0.926 1.225 1.00 0.00 H new ATOM 0 HB2 CYS A 78 63.083 0.187 -0.555 1.00 0.00 H new ATOM 0 HB3 CYS A 78 63.493 1.779 -1.164 1.00 0.00 H new ATOM 0 HG CYS A 78 65.013 -0.126 -2.588 1.00 0.00 H new ATOM 480 N HIS A 79 63.265 3.677 0.753 1.00 0.00 N ATOM 481 CA HIS A 79 63.353 5.125 0.811 1.00 0.00 C ATOM 482 C HIS A 79 63.863 5.540 2.186 1.00 0.00 C ATOM 483 O HIS A 79 64.335 6.661 2.377 1.00 0.00 O ATOM 484 CB HIS A 79 61.989 5.764 0.554 1.00 0.00 C ATOM 485 CG HIS A 79 61.504 5.620 -0.853 1.00 0.00 C ATOM 486 ND1 HIS A 79 61.902 6.428 -1.894 1.00 0.00 N ATOM 487 CD2 HIS A 79 60.613 4.745 -1.379 1.00 0.00 C ATOM 488 CE1 HIS A 79 61.249 6.032 -2.996 1.00 0.00 C ATOM 489 NE2 HIS A 79 60.454 5.011 -2.736 1.00 0.00 N ATOM 0 H HIS A 79 62.324 3.311 0.605 1.00 0.00 H new ATOM 0 HA HIS A 79 64.042 5.467 0.038 1.00 0.00 H new ATOM 0 HB2 HIS A 79 61.257 5.317 1.227 1.00 0.00 H new ATOM 0 HB3 HIS A 79 62.044 6.824 0.802 1.00 0.00 H new ATOM 0 HD2 HIS A 79 60.106 3.964 -0.832 1.00 0.00 H new ATOM 0 HE1 HIS A 79 61.359 6.488 -3.969 1.00 0.00 H new ATOM 0 HE2 HIS A 79 59.849 4.519 -3.393 1.00 0.00 H new ATOM 497 N SER A 80 63.765 4.615 3.147 1.00 0.00 N ATOM 498 CA SER A 80 64.218 4.876 4.507 1.00 0.00 C ATOM 499 C SER A 80 65.737 4.801 4.606 1.00 0.00 C ATOM 500 O SER A 80 66.330 5.287 5.569 1.00 0.00 O ATOM 501 CB SER A 80 63.583 3.881 5.482 1.00 0.00 C ATOM 502 OG SER A 80 62.217 3.664 5.172 1.00 0.00 O ATOM 0 H SER A 80 63.376 3.683 3.003 1.00 0.00 H new ATOM 0 HA SER A 80 63.906 5.886 4.773 1.00 0.00 H new ATOM 0 HB2 SER A 80 64.123 2.935 5.444 1.00 0.00 H new ATOM 0 HB3 SER A 80 63.673 4.258 6.501 1.00 0.00 H new ATOM 0 HG SER A 80 62.127 3.460 4.218 1.00 0.00 H new ATOM 508 N LEU A 81 66.363 4.187 3.610 1.00 0.00 N ATOM 509 CA LEU A 81 67.812 4.046 3.593 1.00 0.00 C ATOM 510 C LEU A 81 68.492 5.357 3.211 1.00 0.00 C ATOM 511 O LEU A 81 68.868 6.147 4.076 1.00 0.00 O ATOM 512 CB LEU A 81 68.215 2.941 2.626 1.00 0.00 C ATOM 513 CG LEU A 81 67.536 1.608 2.901 1.00 0.00 C ATOM 514 CD1 LEU A 81 67.364 0.817 1.614 1.00 0.00 C ATOM 515 CD2 LEU A 81 68.328 0.806 3.922 1.00 0.00 C ATOM 0 H LEU A 81 65.889 3.779 2.804 1.00 0.00 H new ATOM 0 HA LEU A 81 68.140 3.781 4.598 1.00 0.00 H new ATOM 0 HB2 LEU A 81 67.978 3.256 1.610 1.00 0.00 H new ATOM 0 HB3 LEU A 81 69.295 2.805 2.674 1.00 0.00 H new ATOM 0 HG LEU A 81 66.547 1.806 3.313 1.00 0.00 H new ATOM 0 HD11 LEU A 81 66.876 -0.133 1.833 1.00 0.00 H new ATOM 0 HD12 LEU A 81 66.751 1.387 0.916 1.00 0.00 H new ATOM 0 HD13 LEU A 81 68.341 0.629 1.169 1.00 0.00 H new ATOM 0 HD21 LEU A 81 67.827 -0.144 4.106 1.00 0.00 H new ATOM 0 HD22 LEU A 81 69.331 0.619 3.539 1.00 0.00 H new ATOM 0 HD23 LEU A 81 68.394 1.368 4.854 1.00 0.00 H new