USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 192 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 NoAdj-H: A 77 HIS HE2 : A 77 HIS NE2 : A 85 ZNZN :(H bumps) USER MOD NoAdj-H: A 81 HIS HE2 : A 81 HIS NE2 : A 85 ZNZN :(H bumps) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot 180:sc= -0.887 USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 74 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 78 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 82 SER OG : rot 180:sc= -0.047 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 56 13.055 -5.631 -1.447 1.00 0.00 N ATOM 2 CA ALA A 56 12.040 -4.913 -0.626 1.00 0.00 C ATOM 3 C ALA A 56 10.824 -5.818 -0.412 1.00 0.00 C ATOM 4 O ALA A 56 10.902 -6.828 0.258 1.00 0.00 O ATOM 5 CB ALA A 56 11.605 -3.638 -1.353 1.00 0.00 C ATOM 0 HA ALA A 56 12.473 -4.651 0.340 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.862 -3.112 -0.753 1.00 0.00 H new ATOM 0 HB2 ALA A 56 12.470 -2.993 -1.506 1.00 0.00 H new ATOM 0 HB3 ALA A 56 11.172 -3.899 -2.319 1.00 0.00 H new ATOM 13 N ALA A 57 9.702 -5.463 -0.977 1.00 0.00 N ATOM 14 CA ALA A 57 8.484 -6.304 -0.804 1.00 0.00 C ATOM 15 C ALA A 57 7.592 -6.170 -2.040 1.00 0.00 C ATOM 16 O ALA A 57 7.660 -5.195 -2.761 1.00 0.00 O ATOM 17 CB ALA A 57 7.714 -5.838 0.434 1.00 0.00 C ATOM 0 H ALA A 57 9.576 -4.628 -1.550 1.00 0.00 H new ATOM 0 HA ALA A 57 8.777 -7.346 -0.679 1.00 0.00 H new ATOM 0 HB1 ALA A 57 6.823 -6.453 0.561 1.00 0.00 H new ATOM 0 HB2 ALA A 57 8.349 -5.933 1.315 1.00 0.00 H new ATOM 0 HB3 ALA A 57 7.421 -4.796 0.309 1.00 0.00 H new ATOM 23 N PRO A 58 6.757 -7.146 -2.278 1.00 0.00 N ATOM 24 CA PRO A 58 5.829 -7.149 -3.442 1.00 0.00 C ATOM 25 C PRO A 58 5.147 -5.791 -3.641 1.00 0.00 C ATOM 26 O PRO A 58 5.189 -5.216 -4.711 1.00 0.00 O ATOM 27 CB PRO A 58 4.798 -8.216 -3.076 1.00 0.00 C ATOM 28 CG PRO A 58 5.506 -9.158 -2.158 1.00 0.00 C ATOM 29 CD PRO A 58 6.609 -8.359 -1.457 1.00 0.00 C ATOM 0 HA PRO A 58 6.350 -7.348 -4.378 1.00 0.00 H new ATOM 0 HB2 PRO A 58 3.930 -7.772 -2.589 1.00 0.00 H new ATOM 0 HB3 PRO A 58 4.436 -8.732 -3.965 1.00 0.00 H new ATOM 0 HG2 PRO A 58 4.813 -9.580 -1.430 1.00 0.00 H new ATOM 0 HG3 PRO A 58 5.930 -9.993 -2.715 1.00 0.00 H new ATOM 0 HD2 PRO A 58 6.332 -8.114 -0.432 1.00 0.00 H new ATOM 0 HD3 PRO A 58 7.540 -8.923 -1.410 1.00 0.00 H new ATOM 37 N TYR A 59 4.520 -5.276 -2.619 1.00 0.00 N ATOM 38 CA TYR A 59 3.838 -3.958 -2.750 1.00 0.00 C ATOM 39 C TYR A 59 4.340 -3.015 -1.655 1.00 0.00 C ATOM 40 O TYR A 59 3.729 -2.875 -0.615 1.00 0.00 O ATOM 41 CB TYR A 59 2.327 -4.149 -2.606 1.00 0.00 C ATOM 42 CG TYR A 59 1.679 -4.072 -3.968 1.00 0.00 C ATOM 43 CD1 TYR A 59 1.545 -2.835 -4.610 1.00 0.00 C ATOM 44 CD2 TYR A 59 1.213 -5.237 -4.588 1.00 0.00 C ATOM 45 CE1 TYR A 59 0.944 -2.764 -5.872 1.00 0.00 C ATOM 46 CE2 TYR A 59 0.612 -5.165 -5.850 1.00 0.00 C ATOM 47 CZ TYR A 59 0.477 -3.929 -6.492 1.00 0.00 C ATOM 48 OH TYR A 59 -0.114 -3.858 -7.736 1.00 0.00 O ATOM 0 H TYR A 59 4.451 -5.711 -1.699 1.00 0.00 H new ATOM 0 HA TYR A 59 4.058 -3.530 -3.728 1.00 0.00 H new ATOM 0 HB2 TYR A 59 2.114 -5.113 -2.144 1.00 0.00 H new ATOM 0 HB3 TYR A 59 1.913 -3.383 -1.951 1.00 0.00 H new ATOM 0 HD1 TYR A 59 1.905 -1.936 -4.132 1.00 0.00 H new ATOM 0 HD2 TYR A 59 1.317 -6.191 -4.093 1.00 0.00 H new ATOM 0 HE1 TYR A 59 0.840 -1.810 -6.368 1.00 0.00 H new ATOM 0 HE2 TYR A 59 0.252 -6.064 -6.329 1.00 0.00 H new ATOM 0 HH TYR A 59 -0.381 -4.756 -8.023 1.00 0.00 H new ATOM 58 N ARG A 60 5.448 -2.366 -1.882 1.00 0.00 N ATOM 59 CA ARG A 60 5.989 -1.432 -0.854 1.00 0.00 C ATOM 60 C ARG A 60 5.576 0.000 -1.196 1.00 0.00 C ATOM 61 O ARG A 60 6.254 0.693 -1.929 1.00 0.00 O ATOM 62 CB ARG A 60 7.516 -1.532 -0.829 1.00 0.00 C ATOM 63 CG ARG A 60 8.053 -0.865 0.441 1.00 0.00 C ATOM 64 CD ARG A 60 8.705 0.472 0.080 1.00 0.00 C ATOM 65 NE ARG A 60 9.517 0.954 1.233 1.00 0.00 N ATOM 66 CZ ARG A 60 10.426 1.872 1.052 1.00 0.00 C ATOM 67 NH1 ARG A 60 10.620 2.373 -0.138 1.00 0.00 N ATOM 68 NH2 ARG A 60 11.140 2.291 2.060 1.00 0.00 N ATOM 0 H ARG A 60 6.003 -2.442 -2.735 1.00 0.00 H new ATOM 0 HA ARG A 60 5.591 -1.699 0.125 1.00 0.00 H new ATOM 0 HB2 ARG A 60 7.823 -2.577 -0.861 1.00 0.00 H new ATOM 0 HB3 ARG A 60 7.937 -1.050 -1.711 1.00 0.00 H new ATOM 0 HG2 ARG A 60 7.242 -0.706 1.152 1.00 0.00 H new ATOM 0 HG3 ARG A 60 8.779 -1.516 0.927 1.00 0.00 H new ATOM 0 HD2 ARG A 60 9.337 0.355 -0.800 1.00 0.00 H new ATOM 0 HD3 ARG A 60 7.940 1.206 -0.172 1.00 0.00 H new ATOM 0 HE ARG A 60 9.362 0.566 2.164 1.00 0.00 H new ATOM 0 HH11 ARG A 60 10.061 2.047 -0.926 1.00 0.00 H new ATOM 0 HH12 ARG A 60 11.331 3.091 -0.279 1.00 0.00 H new ATOM 0 HH21 ARG A 60 10.988 1.901 2.990 1.00 0.00 H new ATOM 0 HH22 ARG A 60 11.851 3.009 1.918 1.00 0.00 H new ATOM 82 N CYS A 61 4.469 0.450 -0.673 1.00 0.00 N ATOM 83 CA CYS A 61 4.013 1.837 -0.969 1.00 0.00 C ATOM 84 C CYS A 61 4.922 2.837 -0.247 1.00 0.00 C ATOM 85 O CYS A 61 4.959 2.886 0.966 1.00 0.00 O ATOM 86 CB CYS A 61 2.574 2.015 -0.481 1.00 0.00 C ATOM 87 SG CYS A 61 2.143 3.773 -0.503 1.00 0.00 S ATOM 0 H CYS A 61 3.860 -0.084 -0.053 1.00 0.00 H new ATOM 0 HA CYS A 61 4.058 2.013 -2.044 1.00 0.00 H new ATOM 0 HB2 CYS A 61 1.890 1.454 -1.118 1.00 0.00 H new ATOM 0 HB3 CYS A 61 2.469 1.616 0.528 1.00 0.00 H new ATOM 92 N PRO A 62 5.651 3.630 -0.989 1.00 0.00 N ATOM 93 CA PRO A 62 6.577 4.645 -0.413 1.00 0.00 C ATOM 94 C PRO A 62 5.839 5.902 0.059 1.00 0.00 C ATOM 95 O PRO A 62 6.196 6.507 1.050 1.00 0.00 O ATOM 96 CB PRO A 62 7.511 4.978 -1.576 1.00 0.00 C ATOM 97 CG PRO A 62 6.712 4.717 -2.813 1.00 0.00 C ATOM 98 CD PRO A 62 5.675 3.646 -2.462 1.00 0.00 C ATOM 0 HA PRO A 62 7.094 4.270 0.470 1.00 0.00 H new ATOM 0 HB2 PRO A 62 7.839 6.017 -1.532 1.00 0.00 H new ATOM 0 HB3 PRO A 62 8.408 4.359 -1.549 1.00 0.00 H new ATOM 0 HG2 PRO A 62 6.223 5.629 -3.155 1.00 0.00 H new ATOM 0 HG3 PRO A 62 7.357 4.378 -3.624 1.00 0.00 H new ATOM 0 HD2 PRO A 62 4.696 3.891 -2.873 1.00 0.00 H new ATOM 0 HD3 PRO A 62 5.956 2.673 -2.866 1.00 0.00 H new ATOM 106 N LEU A 63 4.815 6.299 -0.645 1.00 0.00 N ATOM 107 CA LEU A 63 4.056 7.516 -0.238 1.00 0.00 C ATOM 108 C LEU A 63 3.828 7.494 1.275 1.00 0.00 C ATOM 109 O LEU A 63 3.799 8.523 1.923 1.00 0.00 O ATOM 110 CB LEU A 63 2.706 7.539 -0.956 1.00 0.00 C ATOM 111 CG LEU A 63 2.887 8.113 -2.363 1.00 0.00 C ATOM 112 CD1 LEU A 63 1.983 7.363 -3.342 1.00 0.00 C ATOM 113 CD2 LEU A 63 2.513 9.597 -2.358 1.00 0.00 C ATOM 0 H LEU A 63 4.471 5.833 -1.485 1.00 0.00 H new ATOM 0 HA LEU A 63 4.626 8.405 -0.507 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.295 6.531 -1.013 1.00 0.00 H new ATOM 0 HB3 LEU A 63 1.993 8.143 -0.394 1.00 0.00 H new ATOM 0 HG LEU A 63 3.926 8.000 -2.671 1.00 0.00 H new ATOM 0 HD11 LEU A 63 2.113 7.773 -4.344 1.00 0.00 H new ATOM 0 HD12 LEU A 63 2.248 6.306 -3.345 1.00 0.00 H new ATOM 0 HD13 LEU A 63 0.943 7.475 -3.036 1.00 0.00 H new ATOM 0 HD21 LEU A 63 2.641 10.008 -3.359 1.00 0.00 H new ATOM 0 HD22 LEU A 63 1.473 9.709 -2.050 1.00 0.00 H new ATOM 0 HD23 LEU A 63 3.158 10.132 -1.661 1.00 0.00 H new ATOM 125 N CYS A 64 3.668 6.332 1.844 1.00 0.00 N ATOM 126 CA CYS A 64 3.443 6.246 3.315 1.00 0.00 C ATOM 127 C CYS A 64 4.478 5.305 3.931 1.00 0.00 C ATOM 128 O CYS A 64 4.707 5.315 5.125 1.00 0.00 O ATOM 129 CB CYS A 64 2.036 5.709 3.584 1.00 0.00 C ATOM 130 SG CYS A 64 1.461 4.774 2.146 1.00 0.00 S ATOM 0 H CYS A 64 3.683 5.437 1.354 1.00 0.00 H new ATOM 0 HA CYS A 64 3.543 7.236 3.759 1.00 0.00 H new ATOM 0 HB2 CYS A 64 2.042 5.071 4.467 1.00 0.00 H new ATOM 0 HB3 CYS A 64 1.354 6.534 3.791 1.00 0.00 H new ATOM 135 N ARG A 65 5.104 4.490 3.127 1.00 0.00 N ATOM 136 CA ARG A 65 6.123 3.545 3.664 1.00 0.00 C ATOM 137 C ARG A 65 5.416 2.338 4.280 1.00 0.00 C ATOM 138 O ARG A 65 5.368 2.178 5.483 1.00 0.00 O ATOM 139 CB ARG A 65 6.963 4.251 4.731 1.00 0.00 C ATOM 140 CG ARG A 65 8.438 3.886 4.541 1.00 0.00 C ATOM 141 CD ARG A 65 8.656 2.420 4.922 1.00 0.00 C ATOM 142 NE ARG A 65 9.967 2.278 5.615 1.00 0.00 N ATOM 143 CZ ARG A 65 10.280 1.151 6.195 1.00 0.00 C ATOM 144 NH1 ARG A 65 9.447 0.148 6.166 1.00 0.00 N ATOM 145 NH2 ARG A 65 11.428 1.028 6.805 1.00 0.00 N ATOM 0 H ARG A 65 4.953 4.438 2.120 1.00 0.00 H new ATOM 0 HA ARG A 65 6.775 3.211 2.857 1.00 0.00 H new ATOM 0 HB2 ARG A 65 6.832 5.331 4.657 1.00 0.00 H new ATOM 0 HB3 ARG A 65 6.629 3.956 5.726 1.00 0.00 H new ATOM 0 HG2 ARG A 65 8.734 4.051 3.505 1.00 0.00 H new ATOM 0 HG3 ARG A 65 9.065 4.530 5.158 1.00 0.00 H new ATOM 0 HD2 ARG A 65 7.850 2.078 5.571 1.00 0.00 H new ATOM 0 HD3 ARG A 65 8.634 1.794 4.030 1.00 0.00 H new ATOM 0 HE ARG A 65 10.620 3.061 5.636 1.00 0.00 H new ATOM 0 HH11 ARG A 65 8.550 0.244 5.690 1.00 0.00 H new ATOM 0 HH12 ARG A 65 9.692 -0.732 6.619 1.00 0.00 H new ATOM 0 HH21 ARG A 65 12.080 1.812 6.828 1.00 0.00 H new ATOM 0 HH22 ARG A 65 11.673 0.148 7.258 1.00 0.00 H new ATOM 159 N ALA A 66 4.864 1.486 3.461 1.00 0.00 N ATOM 160 CA ALA A 66 4.156 0.290 3.994 1.00 0.00 C ATOM 161 C ALA A 66 4.413 -0.903 3.071 1.00 0.00 C ATOM 162 O ALA A 66 4.757 -0.743 1.918 1.00 0.00 O ATOM 163 CB ALA A 66 2.654 0.575 4.056 1.00 0.00 C ATOM 0 H ALA A 66 4.873 1.567 2.444 1.00 0.00 H new ATOM 0 HA ALA A 66 4.523 0.062 4.995 1.00 0.00 H new ATOM 0 HB1 ALA A 66 2.133 -0.300 4.446 1.00 0.00 H new ATOM 0 HB2 ALA A 66 2.472 1.427 4.711 1.00 0.00 H new ATOM 0 HB3 ALA A 66 2.285 0.801 3.056 1.00 0.00 H new ATOM 169 N GLY A 67 4.250 -2.097 3.569 1.00 0.00 N ATOM 170 CA GLY A 67 4.488 -3.295 2.716 1.00 0.00 C ATOM 171 C GLY A 67 3.354 -4.302 2.917 1.00 0.00 C ATOM 172 O GLY A 67 3.075 -4.725 4.020 1.00 0.00 O ATOM 0 H GLY A 67 3.963 -2.295 4.528 1.00 0.00 H new ATOM 0 HA2 GLY A 67 4.546 -3.002 1.668 1.00 0.00 H new ATOM 0 HA3 GLY A 67 5.444 -3.752 2.972 1.00 0.00 H new ATOM 176 N CYS A 68 2.698 -4.689 1.857 1.00 0.00 N ATOM 177 CA CYS A 68 1.583 -5.669 1.986 1.00 0.00 C ATOM 178 C CYS A 68 1.633 -6.649 0.811 1.00 0.00 C ATOM 179 O CYS A 68 1.655 -6.250 -0.336 1.00 0.00 O ATOM 180 CB CYS A 68 0.247 -4.925 1.974 1.00 0.00 C ATOM 181 SG CYS A 68 0.435 -3.331 2.812 1.00 0.00 S ATOM 0 H CYS A 68 2.886 -4.369 0.907 1.00 0.00 H new ATOM 0 HA CYS A 68 1.684 -6.217 2.923 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -0.086 -4.771 0.948 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -0.518 -5.521 2.472 1.00 0.00 H new ATOM 0 HG CYS A 68 -0.700 -2.698 2.800 1.00 0.00 H new ATOM 187 N PRO A 69 1.650 -7.926 1.094 1.00 0.00 N ATOM 188 CA PRO A 69 1.698 -8.981 0.043 1.00 0.00 C ATOM 189 C PRO A 69 0.360 -9.139 -0.681 1.00 0.00 C ATOM 190 O PRO A 69 0.229 -9.925 -1.598 1.00 0.00 O ATOM 191 CB PRO A 69 2.044 -10.255 0.816 1.00 0.00 C ATOM 192 CG PRO A 69 1.572 -10.014 2.214 1.00 0.00 C ATOM 193 CD PRO A 69 1.624 -8.503 2.448 1.00 0.00 C ATOM 0 HA PRO A 69 2.419 -8.740 -0.738 1.00 0.00 H new ATOM 0 HB2 PRO A 69 1.552 -11.124 0.380 1.00 0.00 H new ATOM 0 HB3 PRO A 69 3.116 -10.450 0.792 1.00 0.00 H new ATOM 0 HG2 PRO A 69 0.558 -10.391 2.349 1.00 0.00 H new ATOM 0 HG3 PRO A 69 2.205 -10.537 2.931 1.00 0.00 H new ATOM 0 HD2 PRO A 69 0.757 -8.158 3.011 1.00 0.00 H new ATOM 0 HD3 PRO A 69 2.508 -8.219 3.019 1.00 0.00 H new ATOM 201 N SER A 70 -0.632 -8.394 -0.282 1.00 0.00 N ATOM 202 CA SER A 70 -1.954 -8.501 -0.956 1.00 0.00 C ATOM 203 C SER A 70 -2.258 -7.190 -1.682 1.00 0.00 C ATOM 204 O SER A 70 -2.036 -6.114 -1.163 1.00 0.00 O ATOM 205 CB SER A 70 -3.039 -8.769 0.088 1.00 0.00 C ATOM 206 OG SER A 70 -4.212 -9.236 -0.565 1.00 0.00 O ATOM 0 H SER A 70 -0.584 -7.717 0.480 1.00 0.00 H new ATOM 0 HA SER A 70 -1.933 -9.321 -1.674 1.00 0.00 H new ATOM 0 HB2 SER A 70 -2.691 -9.508 0.809 1.00 0.00 H new ATOM 0 HB3 SER A 70 -3.257 -7.858 0.645 1.00 0.00 H new ATOM 0 HG SER A 70 -4.910 -9.411 0.101 1.00 0.00 H new ATOM 212 N LEU A 71 -2.767 -7.272 -2.879 1.00 0.00 N ATOM 213 CA LEU A 71 -3.088 -6.032 -3.640 1.00 0.00 C ATOM 214 C LEU A 71 -4.378 -5.418 -3.093 1.00 0.00 C ATOM 215 O LEU A 71 -4.513 -4.214 -3.000 1.00 0.00 O ATOM 216 CB LEU A 71 -3.274 -6.374 -5.121 1.00 0.00 C ATOM 217 CG LEU A 71 -2.852 -5.179 -5.977 1.00 0.00 C ATOM 218 CD1 LEU A 71 -2.919 -5.562 -7.457 1.00 0.00 C ATOM 219 CD2 LEU A 71 -3.796 -4.005 -5.713 1.00 0.00 C ATOM 0 H LEU A 71 -2.975 -8.145 -3.364 1.00 0.00 H new ATOM 0 HA LEU A 71 -2.271 -5.319 -3.532 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -2.679 -7.249 -5.381 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -4.316 -6.627 -5.319 1.00 0.00 H new ATOM 0 HG LEU A 71 -1.832 -4.892 -5.721 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -2.618 -4.710 -8.067 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -2.248 -6.400 -7.647 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -3.939 -5.849 -7.713 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -3.496 -3.153 -6.323 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -4.816 -4.293 -5.969 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -3.750 -3.731 -4.659 1.00 0.00 H new ATOM 231 N ALA A 72 -5.327 -6.235 -2.727 1.00 0.00 N ATOM 232 CA ALA A 72 -6.606 -5.697 -2.185 1.00 0.00 C ATOM 233 C ALA A 72 -6.308 -4.790 -0.989 1.00 0.00 C ATOM 234 O ALA A 72 -6.981 -3.803 -0.765 1.00 0.00 O ATOM 235 CB ALA A 72 -7.496 -6.857 -1.735 1.00 0.00 C ATOM 0 H ALA A 72 -5.272 -7.252 -2.780 1.00 0.00 H new ATOM 0 HA ALA A 72 -7.118 -5.125 -2.958 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -8.432 -6.465 -1.338 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -7.706 -7.506 -2.585 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -6.985 -7.428 -0.960 1.00 0.00 H new ATOM 241 N SER A 73 -5.306 -5.116 -0.221 1.00 0.00 N ATOM 242 CA SER A 73 -4.965 -4.272 0.959 1.00 0.00 C ATOM 243 C SER A 73 -4.457 -2.910 0.480 1.00 0.00 C ATOM 244 O SER A 73 -4.891 -1.876 0.947 1.00 0.00 O ATOM 245 CB SER A 73 -3.877 -4.962 1.783 1.00 0.00 C ATOM 246 OG SER A 73 -4.054 -4.641 3.156 1.00 0.00 O ATOM 0 H SER A 73 -4.708 -5.931 -0.359 1.00 0.00 H new ATOM 0 HA SER A 73 -5.853 -4.133 1.576 1.00 0.00 H new ATOM 0 HB2 SER A 73 -3.926 -6.042 1.641 1.00 0.00 H new ATOM 0 HB3 SER A 73 -2.891 -4.641 1.447 1.00 0.00 H new ATOM 0 HG SER A 73 -3.359 -5.083 3.687 1.00 0.00 H new ATOM 252 N MET A 74 -3.542 -2.903 -0.448 1.00 0.00 N ATOM 253 CA MET A 74 -3.007 -1.608 -0.957 1.00 0.00 C ATOM 254 C MET A 74 -4.101 -0.880 -1.742 1.00 0.00 C ATOM 255 O MET A 74 -4.264 0.318 -1.634 1.00 0.00 O ATOM 256 CB MET A 74 -1.812 -1.873 -1.874 1.00 0.00 C ATOM 257 CG MET A 74 -0.923 -0.629 -1.930 1.00 0.00 C ATOM 258 SD MET A 74 -0.123 -0.530 -3.550 1.00 0.00 S ATOM 259 CE MET A 74 -0.177 1.271 -3.720 1.00 0.00 C ATOM 0 H MET A 74 -3.141 -3.737 -0.877 1.00 0.00 H new ATOM 0 HA MET A 74 -2.689 -0.991 -0.117 1.00 0.00 H new ATOM 0 HB2 MET A 74 -1.240 -2.725 -1.506 1.00 0.00 H new ATOM 0 HB3 MET A 74 -2.159 -2.130 -2.875 1.00 0.00 H new ATOM 0 HG2 MET A 74 -1.520 0.266 -1.752 1.00 0.00 H new ATOM 0 HG3 MET A 74 -0.170 -0.671 -1.143 1.00 0.00 H new ATOM 0 HE1 MET A 74 0.274 1.561 -4.669 1.00 0.00 H new ATOM 0 HE2 MET A 74 -1.213 1.608 -3.693 1.00 0.00 H new ATOM 0 HE3 MET A 74 0.376 1.731 -2.901 1.00 0.00 H new ATOM 269 N GLN A 75 -4.853 -1.598 -2.532 1.00 0.00 N ATOM 270 CA GLN A 75 -5.935 -0.946 -3.322 1.00 0.00 C ATOM 271 C GLN A 75 -6.936 -0.288 -2.370 1.00 0.00 C ATOM 272 O GLN A 75 -7.454 0.777 -2.638 1.00 0.00 O ATOM 273 CB GLN A 75 -6.653 -1.999 -4.169 1.00 0.00 C ATOM 274 CG GLN A 75 -6.925 -1.433 -5.565 1.00 0.00 C ATOM 275 CD GLN A 75 -8.134 -2.141 -6.177 1.00 0.00 C ATOM 276 OE1 GLN A 75 -7.986 -3.117 -6.885 1.00 0.00 O ATOM 277 NE2 GLN A 75 -9.333 -1.687 -5.933 1.00 0.00 N ATOM 0 H GLN A 75 -4.765 -2.606 -2.664 1.00 0.00 H new ATOM 0 HA GLN A 75 -5.502 -0.188 -3.975 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -6.043 -2.899 -4.243 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -7.590 -2.287 -3.693 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -7.111 -0.361 -5.504 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -6.050 -1.569 -6.201 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -9.457 -0.867 -5.338 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -10.146 -2.152 -6.337 1.00 0.00 H new ATOM 286 N ALA A 76 -7.211 -0.913 -1.258 1.00 0.00 N ATOM 287 CA ALA A 76 -8.176 -0.320 -0.291 1.00 0.00 C ATOM 288 C ALA A 76 -7.606 0.988 0.260 1.00 0.00 C ATOM 289 O ALA A 76 -8.331 1.914 0.564 1.00 0.00 O ATOM 290 CB ALA A 76 -8.411 -1.299 0.862 1.00 0.00 C ATOM 0 H ALA A 76 -6.809 -1.808 -0.978 1.00 0.00 H new ATOM 0 HA ALA A 76 -9.121 -0.121 -0.797 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -9.117 -0.865 1.570 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -8.817 -2.232 0.470 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -7.466 -1.498 1.368 1.00 0.00 H new ATOM 296 N HIS A 77 -6.310 1.074 0.384 1.00 0.00 N ATOM 297 CA HIS A 77 -5.692 2.324 0.908 1.00 0.00 C ATOM 298 C HIS A 77 -5.639 3.358 -0.215 1.00 0.00 C ATOM 299 O HIS A 77 -5.681 4.550 0.016 1.00 0.00 O ATOM 300 CB HIS A 77 -4.275 2.021 1.410 1.00 0.00 C ATOM 301 CG HIS A 77 -3.283 2.915 0.715 1.00 0.00 C ATOM 302 ND1 HIS A 77 -2.809 2.643 -0.559 1.00 0.00 N ATOM 303 CD2 HIS A 77 -2.666 4.078 1.104 1.00 0.00 C ATOM 304 CE1 HIS A 77 -1.947 3.622 -0.888 1.00 0.00 C ATOM 305 NE2 HIS A 77 -1.822 4.523 0.089 1.00 0.00 N ATOM 0 H HIS A 77 -5.652 0.332 0.145 1.00 0.00 H new ATOM 0 HA HIS A 77 -6.284 2.716 1.735 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.222 2.173 2.488 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -4.029 0.976 1.223 1.00 0.00 H new ATOM 0 HD1 HIS A 77 -3.067 1.846 -1.141 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -2.813 4.573 2.053 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -1.420 3.673 -1.829 1.00 0.00 H new ATOM 313 N MET A 78 -5.549 2.904 -1.434 1.00 0.00 N ATOM 314 CA MET A 78 -5.494 3.847 -2.583 1.00 0.00 C ATOM 315 C MET A 78 -6.692 4.795 -2.522 1.00 0.00 C ATOM 316 O MET A 78 -6.633 5.918 -2.982 1.00 0.00 O ATOM 317 CB MET A 78 -5.538 3.049 -3.886 1.00 0.00 C ATOM 318 CG MET A 78 -4.115 2.679 -4.307 1.00 0.00 C ATOM 319 SD MET A 78 -3.500 3.896 -5.496 1.00 0.00 S ATOM 320 CE MET A 78 -4.257 3.175 -6.973 1.00 0.00 C ATOM 0 H MET A 78 -5.511 1.916 -1.684 1.00 0.00 H new ATOM 0 HA MET A 78 -4.573 4.428 -2.540 1.00 0.00 H new ATOM 0 HB2 MET A 78 -6.135 2.147 -3.752 1.00 0.00 H new ATOM 0 HB3 MET A 78 -6.019 3.636 -4.668 1.00 0.00 H new ATOM 0 HG2 MET A 78 -3.463 2.647 -3.434 1.00 0.00 H new ATOM 0 HG3 MET A 78 -4.103 1.683 -4.751 1.00 0.00 H new ATOM 0 HE1 MET A 78 -4.002 3.779 -7.844 1.00 0.00 H new ATOM 0 HE2 MET A 78 -3.885 2.160 -7.114 1.00 0.00 H new ATOM 0 HE3 MET A 78 -5.340 3.151 -6.852 1.00 0.00 H new ATOM 330 N ARG A 79 -7.781 4.351 -1.956 1.00 0.00 N ATOM 331 CA ARG A 79 -8.983 5.227 -1.863 1.00 0.00 C ATOM 332 C ARG A 79 -8.674 6.415 -0.953 1.00 0.00 C ATOM 333 O ARG A 79 -9.458 7.334 -0.824 1.00 0.00 O ATOM 334 CB ARG A 79 -10.151 4.427 -1.284 1.00 0.00 C ATOM 335 CG ARG A 79 -11.429 5.267 -1.349 1.00 0.00 C ATOM 336 CD ARG A 79 -11.885 5.615 0.068 1.00 0.00 C ATOM 337 NE ARG A 79 -12.919 6.686 0.008 1.00 0.00 N ATOM 338 CZ ARG A 79 -13.790 6.808 0.972 1.00 0.00 C ATOM 339 NH1 ARG A 79 -13.755 5.991 1.989 1.00 0.00 N ATOM 340 NH2 ARG A 79 -14.696 7.747 0.920 1.00 0.00 N ATOM 0 H ARG A 79 -7.890 3.420 -1.554 1.00 0.00 H new ATOM 0 HA ARG A 79 -9.250 5.590 -2.856 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -10.283 3.501 -1.843 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -9.938 4.149 -0.252 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -11.249 6.179 -1.918 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -12.213 4.716 -1.869 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -12.291 4.730 0.559 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -11.035 5.948 0.664 1.00 0.00 H new ATOM 0 HE ARG A 79 -12.946 7.324 -0.787 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -13.047 5.258 2.030 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -14.435 6.086 2.743 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -14.723 8.386 0.125 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -15.376 7.842 1.674 1.00 0.00 H new ATOM 354 N GLY A 80 -7.533 6.403 -0.318 1.00 0.00 N ATOM 355 CA GLY A 80 -7.171 7.531 0.586 1.00 0.00 C ATOM 356 C GLY A 80 -6.115 8.406 -0.090 1.00 0.00 C ATOM 357 O GLY A 80 -5.765 9.462 0.399 1.00 0.00 O ATOM 0 H GLY A 80 -6.837 5.661 -0.387 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -8.056 8.124 0.818 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -6.789 7.146 1.531 1.00 0.00 H new ATOM 361 N HIS A 81 -5.602 7.974 -1.210 1.00 0.00 N ATOM 362 CA HIS A 81 -4.567 8.782 -1.916 1.00 0.00 C ATOM 363 C HIS A 81 -5.237 9.639 -2.991 1.00 0.00 C ATOM 364 O HIS A 81 -5.384 9.226 -4.125 1.00 0.00 O ATOM 365 CB HIS A 81 -3.549 7.846 -2.571 1.00 0.00 C ATOM 366 CG HIS A 81 -2.528 7.423 -1.551 1.00 0.00 C ATOM 367 ND1 HIS A 81 -2.627 7.777 -0.215 1.00 0.00 N ATOM 368 CD2 HIS A 81 -1.381 6.675 -1.655 1.00 0.00 C ATOM 369 CE1 HIS A 81 -1.569 7.248 0.426 1.00 0.00 C ATOM 370 NE2 HIS A 81 -0.777 6.566 -0.406 1.00 0.00 N ATOM 0 H HIS A 81 -5.855 7.097 -1.666 1.00 0.00 H new ATOM 0 HA HIS A 81 -4.058 9.428 -1.200 1.00 0.00 H new ATOM 0 HB2 HIS A 81 -4.054 6.971 -2.980 1.00 0.00 H new ATOM 0 HB3 HIS A 81 -3.059 8.350 -3.404 1.00 0.00 H new ATOM 0 HD1 HIS A 81 -3.368 8.337 0.206 1.00 0.00 H new ATOM 0 HD2 HIS A 81 -1.005 6.238 -2.568 1.00 0.00 H new ATOM 0 HE1 HIS A 81 -1.383 7.361 1.484 1.00 0.00 H new ATOM 378 N SER A 82 -5.646 10.828 -2.646 1.00 0.00 N ATOM 379 CA SER A 82 -6.306 11.711 -3.648 1.00 0.00 C ATOM 380 C SER A 82 -5.244 12.336 -4.556 1.00 0.00 C ATOM 381 O SER A 82 -5.622 12.956 -5.536 1.00 0.00 O ATOM 382 CB SER A 82 -7.076 12.816 -2.927 1.00 0.00 C ATOM 383 OG SER A 82 -6.659 14.081 -3.424 1.00 0.00 O ATOM 384 OXT SER A 82 -4.072 12.185 -4.254 1.00 0.00 O ATOM 0 H SER A 82 -5.552 11.227 -1.712 1.00 0.00 H new ATOM 0 HA SER A 82 -6.998 11.122 -4.251 1.00 0.00 H new ATOM 0 HB2 SER A 82 -8.148 12.688 -3.080 1.00 0.00 H new ATOM 0 HB3 SER A 82 -6.898 12.758 -1.853 1.00 0.00 H new ATOM 0 HG SER A 82 -7.152 14.792 -2.964 1.00 0.00 H new TER 390 SER A 82 HETATM 391 ZN ZN A 85 0.186 4.875 0.188 1.00 0.00 ZN