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 80:sc= 0.37 USER MOD Set 1.2: A 60 CYS SG : rot -49:sc= -2.24 USER MOD Set 1.3: A 75 HIS : no HE2:sc= -1.17 K(o=-9.7,f=-14) USER MOD Set 1.4: A 79 HIS : no HD1:sc= -6.67! C(o=-9.7!,f=-17!) USER MOD Single : A 54 CYS SG : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -1.22 K(o=-1.2,f=-0.43) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.0922 USER MOD Single : A 69 LYS NZ :NH3+ 154:sc= 0 (180deg=-0.437) USER MOD Single : A 70 GLN : amide:sc= -0.313 X(o=-0.31,f=-0.28) USER MOD Single : A 78 CYS SG : rot 180:sc= 0 USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 68 N LEU A 53 43.216 -3.849 1.467 1.00 0.00 N ATOM 69 CA LEU A 53 43.788 -4.889 0.623 1.00 0.00 C ATOM 70 C LEU A 53 45.057 -4.394 -0.060 1.00 0.00 C ATOM 71 O LEU A 53 45.370 -4.797 -1.181 1.00 0.00 O ATOM 72 CB LEU A 53 42.771 -5.341 -0.427 1.00 0.00 C ATOM 73 CG LEU A 53 42.879 -6.809 -0.842 1.00 0.00 C ATOM 74 CD1 LEU A 53 42.299 -7.713 0.234 1.00 0.00 C ATOM 75 CD2 LEU A 53 42.174 -7.038 -2.171 1.00 0.00 C ATOM 0 HA LEU A 53 44.044 -5.738 1.257 1.00 0.00 H new ATOM 0 HB2 LEU A 53 41.768 -5.161 -0.040 1.00 0.00 H new ATOM 0 HB3 LEU A 53 42.887 -4.719 -1.314 1.00 0.00 H new ATOM 0 HG LEU A 53 43.934 -7.056 -0.964 1.00 0.00 H new ATOM 0 HD11 LEU A 53 42.385 -8.753 -0.080 1.00 0.00 H new ATOM 0 HD12 LEU A 53 42.847 -7.568 1.165 1.00 0.00 H new ATOM 0 HD13 LEU A 53 41.249 -7.466 0.389 1.00 0.00 H new ATOM 0 HD21 LEU A 53 42.260 -8.088 -2.452 1.00 0.00 H new ATOM 0 HD22 LEU A 53 41.121 -6.773 -2.075 1.00 0.00 H new ATOM 0 HD23 LEU A 53 42.635 -6.417 -2.939 1.00 0.00 H new ATOM 87 N CYS A 54 45.785 -3.516 0.623 1.00 0.00 N ATOM 88 CA CYS A 54 47.020 -2.962 0.083 1.00 0.00 C ATOM 89 C CYS A 54 47.767 -2.166 1.150 1.00 0.00 C ATOM 90 O CYS A 54 47.380 -2.160 2.319 1.00 0.00 O ATOM 91 CB CYS A 54 46.718 -2.067 -1.120 1.00 0.00 C ATOM 92 SG CYS A 54 45.718 -0.613 -0.727 1.00 0.00 S ATOM 0 H CYS A 54 45.540 -3.173 1.552 1.00 0.00 H new ATOM 0 HA CYS A 54 47.653 -3.789 -0.239 1.00 0.00 H new ATOM 0 HB2 CYS A 54 47.660 -1.739 -1.560 1.00 0.00 H new ATOM 0 HB3 CYS A 54 46.201 -2.657 -1.877 1.00 0.00 H new ATOM 0 HG CYS A 54 45.518 0.081 -1.808 1.00 0.00 H new ATOM 98 N PHE A 55 48.838 -1.497 0.740 1.00 0.00 N ATOM 99 CA PHE A 55 49.639 -0.698 1.658 1.00 0.00 C ATOM 100 C PHE A 55 50.055 0.619 1.012 1.00 0.00 C ATOM 101 O PHE A 55 50.774 0.632 0.013 1.00 0.00 O ATOM 102 CB PHE A 55 50.881 -1.478 2.095 1.00 0.00 C ATOM 103 CG PHE A 55 50.568 -2.742 2.843 1.00 0.00 C ATOM 104 CD1 PHE A 55 50.279 -2.707 4.198 1.00 0.00 C ATOM 105 CD2 PHE A 55 50.564 -3.964 2.191 1.00 0.00 C ATOM 106 CE1 PHE A 55 49.993 -3.869 4.888 1.00 0.00 C ATOM 107 CE2 PHE A 55 50.278 -5.129 2.876 1.00 0.00 C ATOM 108 CZ PHE A 55 49.992 -5.082 4.227 1.00 0.00 C ATOM 0 H PHE A 55 49.172 -1.492 -0.224 1.00 0.00 H new ATOM 0 HA PHE A 55 49.029 -0.476 2.534 1.00 0.00 H new ATOM 0 HB2 PHE A 55 51.473 -1.725 1.214 1.00 0.00 H new ATOM 0 HB3 PHE A 55 51.499 -0.837 2.724 1.00 0.00 H new ATOM 0 HD1 PHE A 55 50.277 -1.761 4.720 1.00 0.00 H new ATOM 0 HD2 PHE A 55 50.787 -4.007 1.135 1.00 0.00 H new ATOM 0 HE1 PHE A 55 49.770 -3.829 5.944 1.00 0.00 H new ATOM 0 HE2 PHE A 55 50.278 -6.076 2.356 1.00 0.00 H new ATOM 0 HZ PHE A 55 49.768 -5.991 4.765 1.00 0.00 H new ATOM 118 N ASN A 56 49.598 1.725 1.589 1.00 0.00 N ATOM 119 CA ASN A 56 49.925 3.049 1.070 1.00 0.00 C ATOM 120 C ASN A 56 51.264 3.529 1.616 1.00 0.00 C ATOM 121 O ASN A 56 51.532 3.421 2.813 1.00 0.00 O ATOM 122 CB ASN A 56 48.824 4.047 1.432 1.00 0.00 C ATOM 123 CG ASN A 56 47.641 3.973 0.487 1.00 0.00 C ATOM 124 OD1 ASN A 56 46.779 3.104 0.621 1.00 0.00 O ATOM 125 ND2 ASN A 56 47.593 4.886 -0.475 1.00 0.00 N ATOM 0 H ASN A 56 49.000 1.732 2.416 1.00 0.00 H new ATOM 0 HA ASN A 56 49.999 2.980 -0.015 1.00 0.00 H new ATOM 0 HB2 ASN A 56 48.485 3.855 2.450 1.00 0.00 H new ATOM 0 HB3 ASN A 56 49.234 5.057 1.418 1.00 0.00 H new ATOM 0 HD21 ASN A 56 46.820 4.886 -1.140 1.00 0.00 H new ATOM 0 HD22 ASN A 56 48.329 5.588 -0.549 1.00 0.00 H new ATOM 132 N CYS A 57 52.104 4.061 0.734 1.00 0.00 N ATOM 133 CA CYS A 57 53.415 4.558 1.134 1.00 0.00 C ATOM 134 C CYS A 57 53.283 5.885 1.880 1.00 0.00 C ATOM 135 O CYS A 57 52.630 6.811 1.402 1.00 0.00 O ATOM 136 CB CYS A 57 54.314 4.734 -0.092 1.00 0.00 C ATOM 137 SG CYS A 57 55.955 5.434 0.283 1.00 0.00 S ATOM 0 H CYS A 57 51.900 4.159 -0.261 1.00 0.00 H new ATOM 0 HA CYS A 57 53.868 3.826 1.803 1.00 0.00 H new ATOM 0 HB2 CYS A 57 54.446 3.766 -0.575 1.00 0.00 H new ATOM 0 HB3 CYS A 57 53.810 5.382 -0.809 1.00 0.00 H new ATOM 0 HG CYS A 57 56.732 4.498 0.742 1.00 0.00 H new ATOM 142 N PRO A 58 53.902 5.994 3.070 1.00 0.00 N ATOM 143 CA PRO A 58 53.845 7.206 3.881 1.00 0.00 C ATOM 144 C PRO A 58 54.930 8.217 3.514 1.00 0.00 C ATOM 145 O PRO A 58 55.311 9.052 4.334 1.00 0.00 O ATOM 146 CB PRO A 58 54.074 6.669 5.289 1.00 0.00 C ATOM 147 CG PRO A 58 54.990 5.505 5.101 1.00 0.00 C ATOM 148 CD PRO A 58 54.698 4.939 3.730 1.00 0.00 C ATOM 0 HA PRO A 58 52.909 7.748 3.748 1.00 0.00 H new ATOM 0 HB2 PRO A 58 54.521 7.425 5.934 1.00 0.00 H new ATOM 0 HB3 PRO A 58 53.137 6.365 5.755 1.00 0.00 H new ATOM 0 HG2 PRO A 58 56.032 5.816 5.177 1.00 0.00 H new ATOM 0 HG3 PRO A 58 54.824 4.754 5.873 1.00 0.00 H new ATOM 0 HD2 PRO A 58 55.616 4.729 3.181 1.00 0.00 H new ATOM 0 HD3 PRO A 58 54.144 4.002 3.794 1.00 0.00 H new ATOM 156 N ILE A 59 55.424 8.141 2.282 1.00 0.00 N ATOM 157 CA ILE A 59 56.461 9.058 1.824 1.00 0.00 C ATOM 158 C ILE A 59 56.062 9.737 0.519 1.00 0.00 C ATOM 159 O ILE A 59 56.075 10.964 0.424 1.00 0.00 O ATOM 160 CB ILE A 59 57.808 8.343 1.616 1.00 0.00 C ATOM 161 CG1 ILE A 59 58.067 7.337 2.745 1.00 0.00 C ATOM 162 CG2 ILE A 59 58.934 9.363 1.529 1.00 0.00 C ATOM 163 CD1 ILE A 59 58.434 7.980 4.065 1.00 0.00 C ATOM 0 H ILE A 59 55.125 7.458 1.587 1.00 0.00 H new ATOM 0 HA ILE A 59 56.574 9.807 2.607 1.00 0.00 H new ATOM 0 HB ILE A 59 57.769 7.790 0.677 1.00 0.00 H new ATOM 0 HG12 ILE A 59 57.176 6.725 2.885 1.00 0.00 H new ATOM 0 HG13 ILE A 59 58.871 6.665 2.443 1.00 0.00 H new ATOM 0 HG21 ILE A 59 59.882 8.846 1.382 1.00 0.00 H new ATOM 0 HG22 ILE A 59 58.753 10.035 0.690 1.00 0.00 H new ATOM 0 HG23 ILE A 59 58.975 9.940 2.453 1.00 0.00 H new ATOM 0 HD11 ILE A 59 58.602 7.205 4.813 1.00 0.00 H new ATOM 0 HD12 ILE A 59 59.343 8.569 3.943 1.00 0.00 H new ATOM 0 HD13 ILE A 59 57.622 8.630 4.391 1.00 0.00 H new ATOM 175 N CYS A 60 55.705 8.941 -0.489 1.00 0.00 N ATOM 176 CA CYS A 60 55.304 9.500 -1.778 1.00 0.00 C ATOM 177 C CYS A 60 53.823 9.243 -2.071 1.00 0.00 C ATOM 178 O CYS A 60 53.298 9.710 -3.082 1.00 0.00 O ATOM 179 CB CYS A 60 56.175 8.937 -2.902 1.00 0.00 C ATOM 180 SG CYS A 60 55.854 7.189 -3.292 1.00 0.00 S ATOM 0 H CYS A 60 55.685 7.922 -0.439 1.00 0.00 H new ATOM 0 HA CYS A 60 55.449 10.579 -1.726 1.00 0.00 H new ATOM 0 HB2 CYS A 60 56.018 9.533 -3.801 1.00 0.00 H new ATOM 0 HB3 CYS A 60 57.223 9.049 -2.625 1.00 0.00 H new ATOM 0 HG CYS A 60 55.840 6.495 -2.193 1.00 0.00 H new ATOM 185 N ASP A 61 53.156 8.504 -1.181 1.00 0.00 N ATOM 186 CA ASP A 61 51.734 8.187 -1.333 1.00 0.00 C ATOM 187 C ASP A 61 51.523 6.989 -2.251 1.00 0.00 C ATOM 188 O ASP A 61 50.398 6.706 -2.663 1.00 0.00 O ATOM 189 CB ASP A 61 50.956 9.395 -1.864 1.00 0.00 C ATOM 190 CG ASP A 61 49.527 9.429 -1.358 1.00 0.00 C ATOM 191 OD1 ASP A 61 48.986 8.351 -1.035 1.00 0.00 O ATOM 192 OD2 ASP A 61 48.947 10.533 -1.286 1.00 0.00 O ATOM 0 H ASP A 61 53.582 8.111 -0.342 1.00 0.00 H new ATOM 0 HA ASP A 61 51.354 7.931 -0.344 1.00 0.00 H new ATOM 0 HB2 ASP A 61 51.466 10.311 -1.567 1.00 0.00 H new ATOM 0 HB3 ASP A 61 50.952 9.371 -2.954 1.00 0.00 H new ATOM 197 N LYS A 62 52.603 6.278 -2.566 1.00 0.00 N ATOM 198 CA LYS A 62 52.514 5.110 -3.431 1.00 0.00 C ATOM 199 C LYS A 62 51.567 4.070 -2.838 1.00 0.00 C ATOM 200 O LYS A 62 51.038 4.254 -1.742 1.00 0.00 O ATOM 201 CB LYS A 62 53.900 4.495 -3.646 1.00 0.00 C ATOM 202 CG LYS A 62 54.478 4.768 -5.026 1.00 0.00 C ATOM 203 CD LYS A 62 54.458 3.521 -5.897 1.00 0.00 C ATOM 204 CE LYS A 62 55.463 3.620 -7.033 1.00 0.00 C ATOM 205 NZ LYS A 62 56.139 2.318 -7.292 1.00 0.00 N ATOM 0 H LYS A 62 53.544 6.491 -2.236 1.00 0.00 H new ATOM 0 HA LYS A 62 52.118 5.431 -4.395 1.00 0.00 H new ATOM 0 HB2 LYS A 62 54.583 4.885 -2.891 1.00 0.00 H new ATOM 0 HB3 LYS A 62 53.838 3.418 -3.493 1.00 0.00 H new ATOM 0 HG2 LYS A 62 53.907 5.560 -5.510 1.00 0.00 H new ATOM 0 HG3 LYS A 62 55.502 5.128 -4.928 1.00 0.00 H new ATOM 0 HD2 LYS A 62 54.682 2.646 -5.287 1.00 0.00 H new ATOM 0 HD3 LYS A 62 53.458 3.377 -6.306 1.00 0.00 H new ATOM 0 HE2 LYS A 62 54.955 3.952 -7.939 1.00 0.00 H new ATOM 0 HE3 LYS A 62 56.211 4.375 -6.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 56.816 2.428 -8.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 56.645 2.013 -6.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 55.429 1.603 -7.548 1.00 0.00 H new ATOM 219 N ILE A 63 51.354 2.978 -3.569 1.00 0.00 N ATOM 220 CA ILE A 63 50.468 1.917 -3.109 1.00 0.00 C ATOM 221 C ILE A 63 50.965 0.545 -3.558 1.00 0.00 C ATOM 222 O ILE A 63 51.568 0.409 -4.623 1.00 0.00 O ATOM 223 CB ILE A 63 49.033 2.124 -3.629 1.00 0.00 C ATOM 224 CG1 ILE A 63 48.553 3.542 -3.315 1.00 0.00 C ATOM 225 CG2 ILE A 63 48.092 1.094 -3.022 1.00 0.00 C ATOM 226 CD1 ILE A 63 47.148 3.828 -3.799 1.00 0.00 C ATOM 0 H ILE A 63 51.782 2.807 -4.479 1.00 0.00 H new ATOM 0 HA ILE A 63 50.466 1.958 -2.020 1.00 0.00 H new ATOM 0 HB ILE A 63 49.034 1.991 -4.711 1.00 0.00 H new ATOM 0 HG12 ILE A 63 48.596 3.701 -2.238 1.00 0.00 H new ATOM 0 HG13 ILE A 63 49.238 4.257 -3.770 1.00 0.00 H new ATOM 0 HG21 ILE A 63 47.083 1.255 -3.401 1.00 0.00 H new ATOM 0 HG22 ILE A 63 48.425 0.092 -3.293 1.00 0.00 H new ATOM 0 HG23 ILE A 63 48.093 1.195 -1.937 1.00 0.00 H new ATOM 0 HD11 ILE A 63 46.876 4.851 -3.541 1.00 0.00 H new ATOM 0 HD12 ILE A 63 47.103 3.702 -4.881 1.00 0.00 H new ATOM 0 HD13 ILE A 63 46.452 3.137 -3.324 1.00 0.00 H new ATOM 238 N PHE A 64 50.702 -0.468 -2.738 1.00 0.00 N ATOM 239 CA PHE A 64 51.116 -1.833 -3.046 1.00 0.00 C ATOM 240 C PHE A 64 50.081 -2.837 -2.541 1.00 0.00 C ATOM 241 O PHE A 64 49.628 -2.746 -1.401 1.00 0.00 O ATOM 242 CB PHE A 64 52.475 -2.133 -2.412 1.00 0.00 C ATOM 243 CG PHE A 64 53.612 -1.373 -3.032 1.00 0.00 C ATOM 244 CD1 PHE A 64 53.851 -0.053 -2.685 1.00 0.00 C ATOM 245 CD2 PHE A 64 54.445 -1.980 -3.959 1.00 0.00 C ATOM 246 CE1 PHE A 64 54.898 0.648 -3.250 1.00 0.00 C ATOM 247 CE2 PHE A 64 55.495 -1.284 -4.528 1.00 0.00 C ATOM 248 CZ PHE A 64 55.721 0.031 -4.173 1.00 0.00 C ATOM 0 H PHE A 64 50.203 -0.369 -1.854 1.00 0.00 H new ATOM 0 HA PHE A 64 51.198 -1.926 -4.129 1.00 0.00 H new ATOM 0 HB2 PHE A 64 52.430 -1.898 -1.349 1.00 0.00 H new ATOM 0 HB3 PHE A 64 52.676 -3.201 -2.494 1.00 0.00 H new ATOM 0 HD1 PHE A 64 53.211 0.433 -1.964 1.00 0.00 H new ATOM 0 HD2 PHE A 64 54.272 -3.008 -4.240 1.00 0.00 H new ATOM 0 HE1 PHE A 64 55.073 1.677 -2.971 1.00 0.00 H new ATOM 0 HE2 PHE A 64 56.137 -1.768 -5.249 1.00 0.00 H new ATOM 0 HZ PHE A 64 56.540 0.577 -4.616 1.00 0.00 H new ATOM 258 N PRO A 65 49.694 -3.818 -3.375 1.00 0.00 N ATOM 259 CA PRO A 65 48.713 -4.834 -2.988 1.00 0.00 C ATOM 260 C PRO A 65 49.096 -5.532 -1.688 1.00 0.00 C ATOM 261 O PRO A 65 50.278 -5.691 -1.380 1.00 0.00 O ATOM 262 CB PRO A 65 48.717 -5.826 -4.162 1.00 0.00 C ATOM 263 CG PRO A 65 49.918 -5.481 -4.978 1.00 0.00 C ATOM 264 CD PRO A 65 50.178 -4.021 -4.748 1.00 0.00 C ATOM 0 HA PRO A 65 47.731 -4.399 -2.802 1.00 0.00 H new ATOM 0 HB2 PRO A 65 48.768 -6.855 -3.805 1.00 0.00 H new ATOM 0 HB3 PRO A 65 47.805 -5.738 -4.752 1.00 0.00 H new ATOM 0 HG2 PRO A 65 50.777 -6.081 -4.678 1.00 0.00 H new ATOM 0 HG3 PRO A 65 49.741 -5.683 -6.034 1.00 0.00 H new ATOM 0 HD2 PRO A 65 51.236 -3.778 -4.844 1.00 0.00 H new ATOM 0 HD3 PRO A 65 49.642 -3.397 -5.463 1.00 0.00 H new ATOM 272 N ALA A 66 48.088 -5.937 -0.924 1.00 0.00 N ATOM 273 CA ALA A 66 48.313 -6.607 0.351 1.00 0.00 C ATOM 274 C ALA A 66 49.197 -7.842 0.191 1.00 0.00 C ATOM 275 O ALA A 66 49.883 -8.251 1.129 1.00 0.00 O ATOM 276 CB ALA A 66 46.983 -6.990 0.984 1.00 0.00 C ATOM 0 H ALA A 66 47.105 -5.813 -1.166 1.00 0.00 H new ATOM 0 HA ALA A 66 48.835 -5.909 1.006 1.00 0.00 H new ATOM 0 HB1 ALA A 66 47.164 -7.490 1.936 1.00 0.00 H new ATOM 0 HB2 ALA A 66 46.388 -6.092 1.153 1.00 0.00 H new ATOM 0 HB3 ALA A 66 46.443 -7.663 0.318 1.00 0.00 H new ATOM 282 N THR A 67 49.178 -8.433 -0.999 1.00 0.00 N ATOM 283 CA THR A 67 49.977 -9.619 -1.278 1.00 0.00 C ATOM 284 C THR A 67 51.432 -9.250 -1.539 1.00 0.00 C ATOM 285 O THR A 67 52.325 -10.090 -1.419 1.00 0.00 O ATOM 286 CB THR A 67 49.408 -10.373 -2.481 1.00 0.00 C ATOM 287 OG1 THR A 67 48.767 -9.480 -3.375 1.00 0.00 O ATOM 288 CG2 THR A 67 48.403 -11.438 -2.099 1.00 0.00 C ATOM 0 H THR A 67 48.617 -8.109 -1.787 1.00 0.00 H new ATOM 0 HA THR A 67 49.937 -10.264 -0.400 1.00 0.00 H new ATOM 0 HB THR A 67 50.265 -10.856 -2.951 1.00 0.00 H new ATOM 0 HG1 THR A 67 48.411 -9.981 -4.139 1.00 0.00 H new ATOM 0 HG21 THR A 67 48.039 -11.934 -2.999 1.00 0.00 H new ATOM 0 HG22 THR A 67 48.879 -12.171 -1.448 1.00 0.00 H new ATOM 0 HG23 THR A 67 47.566 -10.977 -1.575 1.00 0.00 H new ATOM 296 N GLU A 68 51.667 -7.994 -1.902 1.00 0.00 N ATOM 297 CA GLU A 68 53.013 -7.526 -2.185 1.00 0.00 C ATOM 298 C GLU A 68 53.593 -6.765 -0.999 1.00 0.00 C ATOM 299 O GLU A 68 54.375 -5.830 -1.172 1.00 0.00 O ATOM 300 CB GLU A 68 53.019 -6.636 -3.429 1.00 0.00 C ATOM 301 CG GLU A 68 52.842 -7.404 -4.728 1.00 0.00 C ATOM 302 CD GLU A 68 53.899 -8.474 -4.923 1.00 0.00 C ATOM 303 OE1 GLU A 68 53.778 -9.549 -4.300 1.00 0.00 O ATOM 304 OE2 GLU A 68 54.849 -8.235 -5.697 1.00 0.00 O ATOM 0 H GLU A 68 50.942 -7.284 -2.006 1.00 0.00 H new ATOM 0 HA GLU A 68 53.637 -8.400 -2.369 1.00 0.00 H new ATOM 0 HB2 GLU A 68 52.221 -5.898 -3.341 1.00 0.00 H new ATOM 0 HB3 GLU A 68 53.959 -6.086 -3.467 1.00 0.00 H new ATOM 0 HG2 GLU A 68 51.855 -7.867 -4.740 1.00 0.00 H new ATOM 0 HG3 GLU A 68 52.877 -6.707 -5.565 1.00 0.00 H new ATOM 311 N LYS A 69 53.210 -7.172 0.208 1.00 0.00 N ATOM 312 CA LYS A 69 53.701 -6.527 1.422 1.00 0.00 C ATOM 313 C LYS A 69 55.224 -6.427 1.400 1.00 0.00 C ATOM 314 O LYS A 69 55.807 -5.500 1.963 1.00 0.00 O ATOM 315 CB LYS A 69 53.243 -7.305 2.660 1.00 0.00 C ATOM 316 CG LYS A 69 53.788 -6.752 3.970 1.00 0.00 C ATOM 317 CD LYS A 69 53.514 -5.263 4.106 1.00 0.00 C ATOM 318 CE LYS A 69 53.143 -4.892 5.533 1.00 0.00 C ATOM 319 NZ LYS A 69 54.083 -5.485 6.523 1.00 0.00 N ATOM 0 H LYS A 69 52.563 -7.943 0.371 1.00 0.00 H new ATOM 0 HA LYS A 69 53.288 -5.519 1.465 1.00 0.00 H new ATOM 0 HB2 LYS A 69 52.154 -7.299 2.699 1.00 0.00 H new ATOM 0 HB3 LYS A 69 53.552 -8.345 2.559 1.00 0.00 H new ATOM 0 HG2 LYS A 69 53.335 -7.284 4.807 1.00 0.00 H new ATOM 0 HG3 LYS A 69 54.862 -6.931 4.022 1.00 0.00 H new ATOM 0 HD2 LYS A 69 54.396 -4.700 3.800 1.00 0.00 H new ATOM 0 HD3 LYS A 69 52.705 -4.978 3.433 1.00 0.00 H new ATOM 0 HE2 LYS A 69 53.143 -3.807 5.638 1.00 0.00 H new ATOM 0 HE3 LYS A 69 52.130 -5.233 5.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 54.095 -4.901 7.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 53.772 -6.448 6.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 55.039 -5.521 6.115 1.00 0.00 H new ATOM 333 N GLN A 70 55.860 -7.386 0.736 1.00 0.00 N ATOM 334 CA GLN A 70 57.313 -7.406 0.630 1.00 0.00 C ATOM 335 C GLN A 70 57.802 -6.236 -0.216 1.00 0.00 C ATOM 336 O GLN A 70 58.806 -5.601 0.103 1.00 0.00 O ATOM 337 CB GLN A 70 57.786 -8.727 0.020 1.00 0.00 C ATOM 338 CG GLN A 70 59.076 -9.252 0.630 1.00 0.00 C ATOM 339 CD GLN A 70 60.243 -9.202 -0.338 1.00 0.00 C ATOM 340 OE1 GLN A 70 60.441 -10.117 -1.136 1.00 0.00 O ATOM 341 NE2 GLN A 70 61.022 -8.129 -0.267 1.00 0.00 N ATOM 0 H GLN A 70 55.392 -8.159 0.263 1.00 0.00 H new ATOM 0 HA GLN A 70 57.731 -7.313 1.632 1.00 0.00 H new ATOM 0 HB2 GLN A 70 57.004 -9.476 0.145 1.00 0.00 H new ATOM 0 HB3 GLN A 70 57.930 -8.592 -1.052 1.00 0.00 H new ATOM 0 HG2 GLN A 70 59.319 -8.666 1.516 1.00 0.00 H new ATOM 0 HG3 GLN A 70 58.926 -10.280 0.959 1.00 0.00 H new ATOM 0 HE21 GLN A 70 60.818 -7.395 0.411 1.00 0.00 H new ATOM 0 HE22 GLN A 70 61.824 -8.039 -0.891 1.00 0.00 H new ATOM 350 N ILE A 71 57.076 -5.955 -1.291 1.00 0.00 N ATOM 351 CA ILE A 71 57.424 -4.857 -2.181 1.00 0.00 C ATOM 352 C ILE A 71 57.182 -3.516 -1.498 1.00 0.00 C ATOM 353 O ILE A 71 57.887 -2.539 -1.755 1.00 0.00 O ATOM 354 CB ILE A 71 56.613 -4.908 -3.492 1.00 0.00 C ATOM 355 CG1 ILE A 71 56.619 -6.324 -4.070 1.00 0.00 C ATOM 356 CG2 ILE A 71 57.174 -3.916 -4.499 1.00 0.00 C ATOM 357 CD1 ILE A 71 58.007 -6.881 -4.297 1.00 0.00 C ATOM 0 H ILE A 71 56.242 -6.473 -1.567 1.00 0.00 H new ATOM 0 HA ILE A 71 58.482 -4.963 -2.421 1.00 0.00 H new ATOM 0 HB ILE A 71 55.581 -4.632 -3.274 1.00 0.00 H new ATOM 0 HG12 ILE A 71 56.078 -6.985 -3.394 1.00 0.00 H new ATOM 0 HG13 ILE A 71 56.078 -6.323 -5.016 1.00 0.00 H new ATOM 0 HG21 ILE A 71 56.592 -3.963 -5.419 1.00 0.00 H new ATOM 0 HG22 ILE A 71 57.120 -2.909 -4.086 1.00 0.00 H new ATOM 0 HG23 ILE A 71 58.213 -4.164 -4.714 1.00 0.00 H new ATOM 0 HD11 ILE A 71 57.932 -7.888 -4.708 1.00 0.00 H new ATOM 0 HD12 ILE A 71 58.545 -6.242 -4.997 1.00 0.00 H new ATOM 0 HD13 ILE A 71 58.545 -6.915 -3.350 1.00 0.00 H new ATOM 369 N PHE A 72 56.184 -3.481 -0.620 1.00 0.00 N ATOM 370 CA PHE A 72 55.849 -2.264 0.109 1.00 0.00 C ATOM 371 C PHE A 72 56.907 -1.963 1.166 1.00 0.00 C ATOM 372 O PHE A 72 57.177 -0.802 1.475 1.00 0.00 O ATOM 373 CB PHE A 72 54.476 -2.398 0.769 1.00 0.00 C ATOM 374 CG PHE A 72 54.082 -1.198 1.580 1.00 0.00 C ATOM 375 CD1 PHE A 72 53.787 0.005 0.961 1.00 0.00 C ATOM 376 CD2 PHE A 72 54.011 -1.271 2.963 1.00 0.00 C ATOM 377 CE1 PHE A 72 53.427 1.113 1.704 1.00 0.00 C ATOM 378 CE2 PHE A 72 53.652 -0.166 3.712 1.00 0.00 C ATOM 379 CZ PHE A 72 53.359 1.027 3.080 1.00 0.00 C ATOM 0 H PHE A 72 55.594 -4.282 -0.397 1.00 0.00 H new ATOM 0 HA PHE A 72 55.820 -1.438 -0.602 1.00 0.00 H new ATOM 0 HB2 PHE A 72 53.725 -2.567 -0.003 1.00 0.00 H new ATOM 0 HB3 PHE A 72 54.475 -3.278 1.413 1.00 0.00 H new ATOM 0 HD1 PHE A 72 53.839 0.078 -0.115 1.00 0.00 H new ATOM 0 HD2 PHE A 72 54.239 -2.202 3.461 1.00 0.00 H new ATOM 0 HE1 PHE A 72 53.199 2.045 1.209 1.00 0.00 H new ATOM 0 HE2 PHE A 72 53.601 -0.235 4.789 1.00 0.00 H new ATOM 0 HZ PHE A 72 53.077 1.892 3.662 1.00 0.00 H new ATOM 389 N GLU A 73 57.509 -3.015 1.709 1.00 0.00 N ATOM 390 CA GLU A 73 58.542 -2.861 2.721 1.00 0.00 C ATOM 391 C GLU A 73 59.827 -2.377 2.074 1.00 0.00 C ATOM 392 O GLU A 73 60.554 -1.557 2.636 1.00 0.00 O ATOM 393 CB GLU A 73 58.780 -4.188 3.446 1.00 0.00 C ATOM 394 CG GLU A 73 58.788 -4.060 4.960 1.00 0.00 C ATOM 395 CD GLU A 73 60.190 -3.995 5.532 1.00 0.00 C ATOM 396 OE1 GLU A 73 60.999 -3.186 5.029 1.00 0.00 O ATOM 397 OE2 GLU A 73 60.480 -4.751 6.483 1.00 0.00 O ATOM 0 H GLU A 73 57.298 -3.982 1.464 1.00 0.00 H new ATOM 0 HA GLU A 73 58.213 -2.123 3.453 1.00 0.00 H new ATOM 0 HB2 GLU A 73 58.005 -4.896 3.154 1.00 0.00 H new ATOM 0 HB3 GLU A 73 59.733 -4.605 3.120 1.00 0.00 H new ATOM 0 HG2 GLU A 73 58.240 -3.163 5.248 1.00 0.00 H new ATOM 0 HG3 GLU A 73 58.261 -4.909 5.395 1.00 0.00 H new ATOM 404 N ASP A 74 60.096 -2.889 0.879 1.00 0.00 N ATOM 405 CA ASP A 74 61.288 -2.509 0.140 1.00 0.00 C ATOM 406 C ASP A 74 61.174 -1.075 -0.362 1.00 0.00 C ATOM 407 O ASP A 74 62.120 -0.289 -0.266 1.00 0.00 O ATOM 408 CB ASP A 74 61.513 -3.461 -1.035 1.00 0.00 C ATOM 409 CG ASP A 74 62.286 -4.703 -0.633 1.00 0.00 C ATOM 410 OD1 ASP A 74 61.687 -5.594 0.005 1.00 0.00 O ATOM 411 OD2 ASP A 74 63.489 -4.784 -0.957 1.00 0.00 O ATOM 0 H ASP A 74 59.503 -3.569 0.403 1.00 0.00 H new ATOM 0 HA ASP A 74 62.143 -2.574 0.813 1.00 0.00 H new ATOM 0 HB2 ASP A 74 60.549 -3.755 -1.451 1.00 0.00 H new ATOM 0 HB3 ASP A 74 62.054 -2.939 -1.824 1.00 0.00 H new ATOM 416 N HIS A 75 60.005 -0.739 -0.893 1.00 0.00 N ATOM 417 CA HIS A 75 59.758 0.601 -1.410 1.00 0.00 C ATOM 418 C HIS A 75 59.976 1.641 -0.321 1.00 0.00 C ATOM 419 O HIS A 75 60.772 2.567 -0.479 1.00 0.00 O ATOM 420 CB HIS A 75 58.336 0.703 -1.961 1.00 0.00 C ATOM 421 CG HIS A 75 57.965 2.084 -2.394 1.00 0.00 C ATOM 422 ND1 HIS A 75 57.809 2.463 -3.710 1.00 0.00 N ATOM 423 CD2 HIS A 75 57.721 3.194 -1.652 1.00 0.00 C ATOM 424 CE1 HIS A 75 57.481 3.762 -3.725 1.00 0.00 C ATOM 425 NE2 HIS A 75 57.417 4.243 -2.501 1.00 0.00 N ATOM 0 H HIS A 75 59.213 -1.376 -0.977 1.00 0.00 H new ATOM 0 HA HIS A 75 60.462 0.794 -2.219 1.00 0.00 H new ATOM 0 HB2 HIS A 75 58.233 0.025 -2.808 1.00 0.00 H new ATOM 0 HB3 HIS A 75 57.634 0.369 -1.198 1.00 0.00 H new ATOM 0 HD1 HIS A 75 57.923 1.862 -4.526 1.00 0.00 H new ATOM 0 HD2 HIS A 75 57.758 3.249 -0.574 1.00 0.00 H new ATOM 0 HE1 HIS A 75 57.294 4.337 -4.620 1.00 0.00 H new ATOM 433 N VAL A 76 59.278 1.469 0.793 1.00 0.00 N ATOM 434 CA VAL A 76 59.411 2.380 1.921 1.00 0.00 C ATOM 435 C VAL A 76 60.858 2.392 2.398 1.00 0.00 C ATOM 436 O VAL A 76 61.417 3.441 2.735 1.00 0.00 O ATOM 437 CB VAL A 76 58.492 1.969 3.088 1.00 0.00 C ATOM 438 CG1 VAL A 76 58.602 2.957 4.240 1.00 0.00 C ATOM 439 CG2 VAL A 76 57.052 1.852 2.612 1.00 0.00 C ATOM 0 H VAL A 76 58.615 0.708 0.940 1.00 0.00 H new ATOM 0 HA VAL A 76 59.116 3.375 1.588 1.00 0.00 H new ATOM 0 HB VAL A 76 58.815 0.994 3.452 1.00 0.00 H new ATOM 0 HG11 VAL A 76 57.944 2.645 5.051 1.00 0.00 H new ATOM 0 HG12 VAL A 76 59.631 2.985 4.598 1.00 0.00 H new ATOM 0 HG13 VAL A 76 58.310 3.950 3.897 1.00 0.00 H new ATOM 0 HG21 VAL A 76 56.415 1.561 3.447 1.00 0.00 H new ATOM 0 HG22 VAL A 76 56.719 2.813 2.220 1.00 0.00 H new ATOM 0 HG23 VAL A 76 56.988 1.098 1.827 1.00 0.00 H new ATOM 449 N PHE A 77 61.466 1.213 2.391 1.00 0.00 N ATOM 450 CA PHE A 77 62.856 1.071 2.793 1.00 0.00 C ATOM 451 C PHE A 77 63.727 1.998 1.961 1.00 0.00 C ATOM 452 O PHE A 77 64.746 2.502 2.433 1.00 0.00 O ATOM 453 CB PHE A 77 63.320 -0.378 2.631 1.00 0.00 C ATOM 454 CG PHE A 77 64.720 -0.618 3.121 1.00 0.00 C ATOM 455 CD1 PHE A 77 65.811 -0.192 2.379 1.00 0.00 C ATOM 456 CD2 PHE A 77 64.946 -1.270 4.323 1.00 0.00 C ATOM 457 CE1 PHE A 77 67.099 -0.410 2.827 1.00 0.00 C ATOM 458 CE2 PHE A 77 66.232 -1.492 4.776 1.00 0.00 C ATOM 459 CZ PHE A 77 67.310 -1.062 4.027 1.00 0.00 C ATOM 0 H PHE A 77 61.016 0.341 2.111 1.00 0.00 H new ATOM 0 HA PHE A 77 62.946 1.342 3.845 1.00 0.00 H new ATOM 0 HB2 PHE A 77 62.637 -1.032 3.173 1.00 0.00 H new ATOM 0 HB3 PHE A 77 63.260 -0.655 1.578 1.00 0.00 H new ATOM 0 HD1 PHE A 77 65.652 0.316 1.440 1.00 0.00 H new ATOM 0 HD2 PHE A 77 64.107 -1.609 4.912 1.00 0.00 H new ATOM 0 HE1 PHE A 77 67.940 -0.071 2.240 1.00 0.00 H new ATOM 0 HE2 PHE A 77 66.394 -2.001 5.715 1.00 0.00 H new ATOM 0 HZ PHE A 77 68.316 -1.235 4.379 1.00 0.00 H new ATOM 469 N CYS A 78 63.306 2.237 0.721 1.00 0.00 N ATOM 470 CA CYS A 78 64.043 3.125 -0.162 1.00 0.00 C ATOM 471 C CYS A 78 64.008 4.537 0.384 1.00 0.00 C ATOM 472 O CYS A 78 65.044 5.189 0.516 1.00 0.00 O ATOM 473 CB CYS A 78 63.477 3.082 -1.583 1.00 0.00 C ATOM 474 SG CYS A 78 64.464 3.985 -2.799 1.00 0.00 S ATOM 0 H CYS A 78 62.465 1.830 0.311 1.00 0.00 H new ATOM 0 HA CYS A 78 65.078 2.788 -0.208 1.00 0.00 H new ATOM 0 HB2 CYS A 78 63.395 2.042 -1.898 1.00 0.00 H new ATOM 0 HB3 CYS A 78 62.468 3.493 -1.573 1.00 0.00 H new ATOM 0 HG CYS A 78 63.906 3.888 -3.969 1.00 0.00 H new ATOM 480 N HIS A 79 62.817 4.990 0.750 1.00 0.00 N ATOM 481 CA HIS A 79 62.672 6.311 1.338 1.00 0.00 C ATOM 482 C HIS A 79 63.466 6.366 2.637 1.00 0.00 C ATOM 483 O HIS A 79 63.784 7.442 3.144 1.00 0.00 O ATOM 484 CB HIS A 79 61.203 6.624 1.624 1.00 0.00 C ATOM 485 CG HIS A 79 60.362 6.787 0.398 1.00 0.00 C ATOM 486 ND1 HIS A 79 60.373 7.905 -0.408 1.00 0.00 N ATOM 487 CD2 HIS A 79 59.449 5.945 -0.146 1.00 0.00 C ATOM 488 CE1 HIS A 79 59.482 7.711 -1.392 1.00 0.00 C ATOM 489 NE2 HIS A 79 58.896 6.535 -1.278 1.00 0.00 N ATOM 0 H HIS A 79 61.947 4.468 0.651 1.00 0.00 H new ATOM 0 HA HIS A 79 63.049 7.052 0.633 1.00 0.00 H new ATOM 0 HB2 HIS A 79 60.785 5.824 2.234 1.00 0.00 H new ATOM 0 HB3 HIS A 79 61.146 7.538 2.215 1.00 0.00 H new ATOM 0 HD2 HIS A 79 59.191 4.969 0.239 1.00 0.00 H new ATOM 0 HE1 HIS A 79 59.272 8.425 -2.175 1.00 0.00 H new ATOM 0 HE2 HIS A 79 58.184 6.140 -1.893 1.00 0.00 H new ATOM 497 N SER A 80 63.784 5.183 3.169 1.00 0.00 N ATOM 498 CA SER A 80 64.543 5.077 4.409 1.00 0.00 C ATOM 499 C SER A 80 66.023 5.364 4.177 1.00 0.00 C ATOM 500 O SER A 80 66.774 5.598 5.125 1.00 0.00 O ATOM 501 CB SER A 80 64.371 3.685 5.019 1.00 0.00 C ATOM 502 OG SER A 80 64.289 3.755 6.432 1.00 0.00 O ATOM 0 H SER A 80 63.525 4.287 2.757 1.00 0.00 H new ATOM 0 HA SER A 80 64.156 5.823 5.103 1.00 0.00 H new ATOM 0 HB2 SER A 80 63.469 3.219 4.622 1.00 0.00 H new ATOM 0 HB3 SER A 80 65.210 3.052 4.731 1.00 0.00 H new ATOM 0 HG SER A 80 64.178 2.853 6.798 1.00 0.00 H new ATOM 508 N LEU A 81 66.440 5.339 2.917 1.00 0.00 N ATOM 509 CA LEU A 81 67.832 5.590 2.573 1.00 0.00 C ATOM 510 C LEU A 81 68.151 7.081 2.607 1.00 0.00 C ATOM 511 O LEU A 81 68.181 7.695 3.673 1.00 0.00 O ATOM 512 CB LEU A 81 68.139 5.016 1.196 1.00 0.00 C ATOM 513 CG LEU A 81 67.814 3.536 1.062 1.00 0.00 C ATOM 514 CD1 LEU A 81 67.424 3.200 -0.369 1.00 0.00 C ATOM 515 CD2 LEU A 81 68.996 2.689 1.509 1.00 0.00 C ATOM 0 H LEU A 81 65.835 5.148 2.119 1.00 0.00 H new ATOM 0 HA LEU A 81 68.460 5.097 3.316 1.00 0.00 H new ATOM 0 HB2 LEU A 81 67.575 5.572 0.447 1.00 0.00 H new ATOM 0 HB3 LEU A 81 69.196 5.168 0.977 1.00 0.00 H new ATOM 0 HG LEU A 81 66.966 3.310 1.708 1.00 0.00 H new ATOM 0 HD11 LEU A 81 67.195 2.137 -0.444 1.00 0.00 H new ATOM 0 HD12 LEU A 81 66.546 3.781 -0.653 1.00 0.00 H new ATOM 0 HD13 LEU A 81 68.250 3.441 -1.038 1.00 0.00 H new ATOM 0 HD21 LEU A 81 68.746 1.633 1.407 1.00 0.00 H new ATOM 0 HD22 LEU A 81 69.863 2.919 0.890 1.00 0.00 H new ATOM 0 HD23 LEU A 81 69.227 2.908 2.552 1.00 0.00 H new