USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 235 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 78 HIS HE2 : A 78 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 82 HIS HE2 : A 82 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 61 LYS NZ :NH3+ -132:sc= 0.129 (180deg=0) USER MOD Set 1.2: A 68 GLN : amide:sc= -5.15! K(o=-5!,f=-0.95) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0.00635 USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 74 ASN : amide:sc=-0.00808 X(o=-0.0081,f=0) USER MOD Single : A 76 LYS NZ :NH3+ -158:sc= -0.0918 (180deg=-0.485) USER MOD Single : A 83 SER OG : rot 78:sc= 1.26 USER MOD Single : A 86 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0511) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 58 9.439 6.787 4.249 1.00 1.54 N ATOM 2 CA GLY A 58 10.291 5.636 3.866 1.00 1.10 C ATOM 3 C GLY A 58 9.602 4.722 2.894 1.00 0.80 C ATOM 4 O GLY A 58 8.388 4.812 2.721 1.00 0.71 O ATOM 0 HA2 GLY A 58 11.217 6.003 3.424 1.00 1.10 H new ATOM 0 HA3 GLY A 58 10.564 5.075 4.759 1.00 1.10 H new ATOM 8 N PRO A 59 10.350 3.832 2.229 1.00 0.80 N ATOM 9 CA PRO A 59 9.755 2.781 1.420 1.00 0.76 C ATOM 10 C PRO A 59 8.954 1.820 2.293 1.00 0.64 C ATOM 11 O PRO A 59 9.495 1.165 3.185 1.00 0.92 O ATOM 12 CB PRO A 59 10.956 2.078 0.783 1.00 1.20 C ATOM 13 CG PRO A 59 12.114 2.425 1.653 1.00 1.27 C ATOM 14 CD PRO A 59 11.820 3.790 2.207 1.00 1.04 C ATOM 0 HA PRO A 59 9.056 3.163 0.676 1.00 0.76 H new ATOM 0 HB2 PRO A 59 10.804 0.999 0.740 1.00 1.20 H new ATOM 0 HB3 PRO A 59 11.115 2.419 -0.240 1.00 1.20 H new ATOM 0 HG2 PRO A 59 12.233 1.696 2.454 1.00 1.27 H new ATOM 0 HG3 PRO A 59 13.043 2.427 1.084 1.00 1.27 H new ATOM 0 HD2 PRO A 59 12.242 3.920 3.204 1.00 1.04 H new ATOM 0 HD3 PRO A 59 12.236 4.578 1.579 1.00 1.04 H new ATOM 22 N LEU A 60 7.666 1.758 2.025 1.00 0.38 N ATOM 23 CA LEU A 60 6.738 0.976 2.826 1.00 0.29 C ATOM 24 C LEU A 60 6.406 -0.344 2.163 1.00 0.31 C ATOM 25 O LEU A 60 5.954 -0.381 1.023 1.00 0.52 O ATOM 26 CB LEU A 60 5.459 1.767 3.078 1.00 0.29 C ATOM 27 CG LEU A 60 5.632 3.029 3.919 1.00 0.35 C ATOM 28 CD1 LEU A 60 4.287 3.694 4.147 1.00 0.50 C ATOM 29 CD2 LEU A 60 6.295 2.703 5.249 1.00 0.51 C ATOM 0 H LEU A 60 7.229 2.248 1.245 1.00 0.38 H new ATOM 0 HA LEU A 60 7.224 0.762 3.778 1.00 0.29 H new ATOM 0 HB2 LEU A 60 5.028 2.046 2.117 1.00 0.29 H new ATOM 0 HB3 LEU A 60 4.739 1.115 3.573 1.00 0.29 H new ATOM 0 HG LEU A 60 6.278 3.720 3.377 1.00 0.35 H new ATOM 0 HD11 LEU A 60 4.423 4.593 4.748 1.00 0.50 H new ATOM 0 HD12 LEU A 60 3.846 3.963 3.187 1.00 0.50 H new ATOM 0 HD13 LEU A 60 3.624 3.005 4.670 1.00 0.50 H new ATOM 0 HD21 LEU A 60 6.409 3.617 5.832 1.00 0.51 H new ATOM 0 HD22 LEU A 60 5.676 1.995 5.800 1.00 0.51 H new ATOM 0 HD23 LEU A 60 7.276 2.263 5.068 1.00 0.51 H new ATOM 41 N LYS A 61 6.592 -1.420 2.904 1.00 0.26 N ATOM 42 CA LYS A 61 6.481 -2.761 2.364 1.00 0.29 C ATOM 43 C LYS A 61 5.021 -3.202 2.295 1.00 0.27 C ATOM 44 O LYS A 61 4.339 -3.301 3.316 1.00 0.38 O ATOM 45 CB LYS A 61 7.270 -3.725 3.254 1.00 0.46 C ATOM 46 CG LYS A 61 7.638 -5.043 2.594 1.00 0.83 C ATOM 47 CD LYS A 61 8.852 -4.898 1.689 1.00 1.03 C ATOM 48 CE LYS A 61 9.317 -6.248 1.161 1.00 1.48 C ATOM 49 NZ LYS A 61 10.607 -6.156 0.425 1.00 1.99 N ATOM 0 H LYS A 61 6.824 -1.389 3.897 1.00 0.26 H new ATOM 0 HA LYS A 61 6.887 -2.768 1.352 1.00 0.29 H new ATOM 0 HB2 LYS A 61 8.185 -3.230 3.580 1.00 0.46 H new ATOM 0 HB3 LYS A 61 6.684 -3.934 4.149 1.00 0.46 H new ATOM 0 HG2 LYS A 61 7.843 -5.790 3.361 1.00 0.83 H new ATOM 0 HG3 LYS A 61 6.792 -5.408 2.012 1.00 0.83 H new ATOM 0 HD2 LYS A 61 8.608 -4.243 0.853 1.00 1.03 H new ATOM 0 HD3 LYS A 61 9.663 -4.422 2.240 1.00 1.03 H new ATOM 0 HE2 LYS A 61 9.426 -6.943 1.994 1.00 1.48 H new ATOM 0 HE3 LYS A 61 8.554 -6.659 0.501 1.00 1.48 H new ATOM 0 HZ1 LYS A 61 10.527 -6.663 -0.480 1.00 1.99 H new ATOM 0 HZ2 LYS A 61 10.833 -5.157 0.244 1.00 1.99 H new ATOM 0 HZ3 LYS A 61 11.364 -6.584 0.996 1.00 1.99 H new ATOM 63 N CYS A 62 4.544 -3.456 1.087 1.00 0.23 N ATOM 64 CA CYS A 62 3.217 -3.988 0.893 1.00 0.24 C ATOM 65 C CYS A 62 3.233 -5.480 1.180 1.00 0.27 C ATOM 66 O CYS A 62 3.849 -6.248 0.449 1.00 0.33 O ATOM 67 CB CYS A 62 2.712 -3.740 -0.537 1.00 0.26 C ATOM 68 SG CYS A 62 1.074 -4.470 -0.808 1.00 0.46 S ATOM 0 H CYS A 62 5.065 -3.299 0.224 1.00 0.23 H new ATOM 0 HA CYS A 62 2.539 -3.479 1.578 1.00 0.24 H new ATOM 0 HB2 CYS A 62 2.668 -2.667 -0.726 1.00 0.26 H new ATOM 0 HB3 CYS A 62 3.420 -4.161 -1.251 1.00 0.26 H new ATOM 73 N ARG A 63 2.557 -5.874 2.248 1.00 0.46 N ATOM 74 CA ARG A 63 2.521 -7.266 2.682 1.00 0.55 C ATOM 75 C ARG A 63 1.932 -8.174 1.600 1.00 0.45 C ATOM 76 O ARG A 63 2.374 -9.308 1.410 1.00 0.52 O ATOM 77 CB ARG A 63 1.697 -7.363 3.966 1.00 0.77 C ATOM 78 CG ARG A 63 1.481 -8.779 4.464 1.00 1.41 C ATOM 79 CD ARG A 63 0.584 -8.788 5.686 1.00 1.67 C ATOM 80 NE ARG A 63 0.253 -10.143 6.114 1.00 2.32 N ATOM 81 CZ ARG A 63 -0.822 -10.451 6.835 1.00 2.91 C ATOM 82 NH1 ARG A 63 -1.653 -9.493 7.226 1.00 3.00 N ATOM 83 NH2 ARG A 63 -1.060 -11.712 7.176 1.00 3.86 N ATOM 0 H ARG A 63 2.018 -5.241 2.839 1.00 0.46 H new ATOM 0 HA ARG A 63 3.540 -7.603 2.869 1.00 0.55 H new ATOM 0 HB2 ARG A 63 2.194 -6.788 4.747 1.00 0.77 H new ATOM 0 HB3 ARG A 63 0.726 -6.898 3.797 1.00 0.77 H new ATOM 0 HG2 ARG A 63 1.034 -9.383 3.674 1.00 1.41 H new ATOM 0 HG3 ARG A 63 2.441 -9.234 4.708 1.00 1.41 H new ATOM 0 HD2 ARG A 63 1.079 -8.261 6.502 1.00 1.67 H new ATOM 0 HD3 ARG A 63 -0.334 -8.244 5.465 1.00 1.67 H new ATOM 0 HE ARG A 63 0.883 -10.899 5.845 1.00 2.32 H new ATOM 0 HH11 ARG A 63 -1.467 -8.522 6.974 1.00 3.00 H new ATOM 0 HH12 ARG A 63 -2.478 -9.727 7.779 1.00 3.00 H new ATOM 0 HH21 ARG A 63 -0.418 -12.449 6.885 1.00 3.86 H new ATOM 0 HH22 ARG A 63 -1.885 -11.944 7.729 1.00 3.86 H new ATOM 97 N GLU A 64 0.937 -7.665 0.894 1.00 0.38 N ATOM 98 CA GLU A 64 0.226 -8.446 -0.109 1.00 0.35 C ATOM 99 C GLU A 64 1.039 -8.592 -1.396 1.00 0.30 C ATOM 100 O GLU A 64 1.001 -9.637 -2.043 1.00 0.40 O ATOM 101 CB GLU A 64 -1.130 -7.805 -0.424 1.00 0.43 C ATOM 102 CG GLU A 64 -2.120 -7.825 0.735 1.00 0.62 C ATOM 103 CD GLU A 64 -1.648 -7.033 1.939 1.00 1.39 C ATOM 104 OE1 GLU A 64 -1.098 -5.929 1.748 1.00 2.18 O ATOM 105 OE2 GLU A 64 -1.833 -7.508 3.080 1.00 1.91 O ATOM 0 H GLU A 64 0.600 -6.708 0.997 1.00 0.38 H new ATOM 0 HA GLU A 64 0.070 -9.441 0.306 1.00 0.35 H new ATOM 0 HB2 GLU A 64 -0.967 -6.771 -0.729 1.00 0.43 H new ATOM 0 HB3 GLU A 64 -1.574 -8.322 -1.274 1.00 0.43 H new ATOM 0 HG2 GLU A 64 -3.075 -7.423 0.396 1.00 0.62 H new ATOM 0 HG3 GLU A 64 -2.297 -8.858 1.035 1.00 0.62 H new ATOM 112 N CYS A 65 1.778 -7.551 -1.765 1.00 0.22 N ATOM 113 CA CYS A 65 2.543 -7.576 -3.002 1.00 0.23 C ATOM 114 C CYS A 65 3.970 -8.048 -2.768 1.00 0.24 C ATOM 115 O CYS A 65 4.520 -8.821 -3.551 1.00 0.32 O ATOM 116 CB CYS A 65 2.584 -6.187 -3.611 1.00 0.22 C ATOM 117 SG CYS A 65 1.034 -5.611 -4.299 1.00 0.32 S ATOM 0 H CYS A 65 1.862 -6.687 -1.229 1.00 0.22 H new ATOM 0 HA CYS A 65 2.050 -8.274 -3.678 1.00 0.23 H new ATOM 0 HB2 CYS A 65 2.908 -5.482 -2.846 1.00 0.22 H new ATOM 0 HB3 CYS A 65 3.339 -6.174 -4.397 1.00 0.22 H new ATOM 122 N GLY A 66 4.556 -7.574 -1.683 1.00 0.22 N ATOM 123 CA GLY A 66 5.936 -7.890 -1.382 1.00 0.30 C ATOM 124 C GLY A 66 6.870 -6.783 -1.821 1.00 0.30 C ATOM 125 O GLY A 66 8.083 -6.858 -1.633 1.00 0.40 O ATOM 0 H GLY A 66 4.098 -6.971 -0.999 1.00 0.22 H new ATOM 0 HA2 GLY A 66 6.046 -8.056 -0.310 1.00 0.30 H new ATOM 0 HA3 GLY A 66 6.214 -8.820 -1.879 1.00 0.30 H new ATOM 129 N LYS A 67 6.290 -5.746 -2.405 1.00 0.26 N ATOM 130 CA LYS A 67 7.035 -4.597 -2.857 1.00 0.29 C ATOM 131 C LYS A 67 6.824 -3.464 -1.877 1.00 0.31 C ATOM 132 O LYS A 67 6.130 -3.627 -0.884 1.00 0.65 O ATOM 133 CB LYS A 67 6.611 -4.200 -4.271 1.00 0.42 C ATOM 134 CG LYS A 67 5.155 -3.800 -4.403 1.00 0.58 C ATOM 135 CD LYS A 67 4.580 -4.321 -5.706 1.00 0.70 C ATOM 136 CE LYS A 67 3.242 -3.689 -6.031 1.00 0.89 C ATOM 137 NZ LYS A 67 2.658 -4.237 -7.283 1.00 1.28 N ATOM 0 H LYS A 67 5.286 -5.684 -2.576 1.00 0.26 H new ATOM 0 HA LYS A 67 8.097 -4.838 -2.898 1.00 0.29 H new ATOM 0 HB2 LYS A 67 7.234 -3.370 -4.604 1.00 0.42 H new ATOM 0 HB3 LYS A 67 6.807 -5.035 -4.943 1.00 0.42 H new ATOM 0 HG2 LYS A 67 4.585 -4.196 -3.562 1.00 0.58 H new ATOM 0 HG3 LYS A 67 5.065 -2.714 -4.367 1.00 0.58 H new ATOM 0 HD2 LYS A 67 5.281 -4.122 -6.517 1.00 0.70 H new ATOM 0 HD3 LYS A 67 4.464 -5.403 -5.644 1.00 0.70 H new ATOM 0 HE2 LYS A 67 2.551 -3.857 -5.205 1.00 0.89 H new ATOM 0 HE3 LYS A 67 3.365 -2.610 -6.130 1.00 0.89 H new ATOM 0 HZ1 LYS A 67 1.743 -3.778 -7.469 1.00 1.28 H new ATOM 0 HZ2 LYS A 67 3.305 -4.055 -8.077 1.00 1.28 H new ATOM 0 HZ3 LYS A 67 2.517 -5.262 -7.180 1.00 1.28 H new ATOM 151 N GLN A 68 7.397 -2.333 -2.166 1.00 0.34 N ATOM 152 CA GLN A 68 7.440 -1.227 -1.218 1.00 0.33 C ATOM 153 C GLN A 68 7.351 0.113 -1.928 1.00 0.35 C ATOM 154 O GLN A 68 7.698 0.222 -3.108 1.00 0.45 O ATOM 155 CB GLN A 68 8.699 -1.313 -0.352 1.00 0.48 C ATOM 156 CG GLN A 68 9.998 -1.373 -1.132 1.00 1.24 C ATOM 157 CD GLN A 68 11.144 -1.883 -0.280 1.00 1.31 C ATOM 158 OE1 GLN A 68 11.408 -3.084 -0.237 1.00 1.77 O ATOM 159 NE2 GLN A 68 11.806 -0.984 0.427 1.00 1.50 N ATOM 0 H GLN A 68 7.850 -2.138 -3.059 1.00 0.34 H new ATOM 0 HA GLN A 68 6.571 -1.306 -0.565 1.00 0.33 H new ATOM 0 HB2 GLN A 68 8.728 -0.448 0.311 1.00 0.48 H new ATOM 0 HB3 GLN A 68 8.629 -2.198 0.281 1.00 0.48 H new ATOM 0 HG2 GLN A 68 9.872 -2.023 -1.998 1.00 1.24 H new ATOM 0 HG3 GLN A 68 10.241 -0.380 -1.511 1.00 1.24 H new ATOM 0 HE21 GLN A 68 11.554 0.002 0.362 1.00 1.50 H new ATOM 0 HE22 GLN A 68 12.569 -1.276 1.038 1.00 1.50 H new ATOM 168 N PHE A 69 6.902 1.130 -1.200 1.00 0.33 N ATOM 169 CA PHE A 69 6.568 2.417 -1.797 1.00 0.39 C ATOM 170 C PHE A 69 7.202 3.558 -1.038 1.00 0.49 C ATOM 171 O PHE A 69 7.193 3.582 0.186 1.00 0.87 O ATOM 172 CB PHE A 69 5.057 2.604 -1.824 1.00 0.41 C ATOM 173 CG PHE A 69 4.393 1.884 -2.954 1.00 0.40 C ATOM 174 CD1 PHE A 69 4.259 2.482 -4.192 1.00 0.51 C ATOM 175 CD2 PHE A 69 3.919 0.599 -2.776 1.00 0.41 C ATOM 176 CE1 PHE A 69 3.655 1.814 -5.235 1.00 0.59 C ATOM 177 CE2 PHE A 69 3.317 -0.079 -3.818 1.00 0.49 C ATOM 178 CZ PHE A 69 3.135 0.570 -5.044 1.00 0.55 C ATOM 0 H PHE A 69 6.761 1.087 -0.191 1.00 0.33 H new ATOM 0 HA PHE A 69 6.958 2.422 -2.815 1.00 0.39 H new ATOM 0 HB2 PHE A 69 4.637 2.252 -0.881 1.00 0.41 H new ATOM 0 HB3 PHE A 69 4.831 3.668 -1.897 1.00 0.41 H new ATOM 0 HD1 PHE A 69 4.632 3.484 -4.344 1.00 0.51 H new ATOM 0 HD2 PHE A 69 4.020 0.120 -1.813 1.00 0.41 H new ATOM 0 HE1 PHE A 69 3.594 2.279 -6.208 1.00 0.59 H new ATOM 0 HE2 PHE A 69 2.990 -1.100 -3.688 1.00 0.49 H new ATOM 0 HZ PHE A 69 2.584 0.086 -5.837 1.00 0.55 H new ATOM 188 N THR A 70 7.724 4.512 -1.781 1.00 0.41 N ATOM 189 CA THR A 70 8.491 5.598 -1.213 1.00 0.50 C ATOM 190 C THR A 70 7.607 6.592 -0.463 1.00 0.38 C ATOM 191 O THR A 70 8.034 7.195 0.521 1.00 0.51 O ATOM 192 CB THR A 70 9.253 6.339 -2.314 1.00 0.73 C ATOM 193 OG1 THR A 70 9.718 5.407 -3.301 1.00 1.77 O ATOM 194 CG2 THR A 70 10.432 7.068 -1.720 1.00 1.10 C ATOM 0 H THR A 70 7.628 4.555 -2.796 1.00 0.41 H new ATOM 0 HA THR A 70 9.191 5.159 -0.502 1.00 0.50 H new ATOM 0 HB THR A 70 8.581 7.057 -2.784 1.00 0.73 H new ATOM 0 HG1 THR A 70 10.203 5.889 -4.003 1.00 1.77 H new ATOM 0 HG21 THR A 70 10.970 7.593 -2.509 1.00 1.10 H new ATOM 0 HG22 THR A 70 10.080 7.787 -0.980 1.00 1.10 H new ATOM 0 HG23 THR A 70 11.099 6.351 -1.241 1.00 1.10 H new ATOM 202 N THR A 71 6.383 6.771 -0.932 1.00 0.35 N ATOM 203 CA THR A 71 5.467 7.702 -0.296 1.00 0.26 C ATOM 204 C THR A 71 4.472 6.951 0.584 1.00 0.20 C ATOM 205 O THR A 71 3.817 6.000 0.147 1.00 0.21 O ATOM 206 CB THR A 71 4.710 8.536 -1.348 1.00 0.36 C ATOM 207 OG1 THR A 71 5.644 9.119 -2.268 1.00 0.90 O ATOM 208 CG2 THR A 71 3.897 9.640 -0.687 1.00 0.85 C ATOM 0 H THR A 71 6.003 6.287 -1.746 1.00 0.35 H new ATOM 0 HA THR A 71 6.053 8.379 0.326 1.00 0.26 H new ATOM 0 HB THR A 71 4.028 7.874 -1.881 1.00 0.36 H new ATOM 0 HG1 THR A 71 5.159 9.647 -2.936 1.00 0.90 H new ATOM 0 HG21 THR A 71 3.373 10.213 -1.452 1.00 0.85 H new ATOM 0 HG22 THR A 71 3.172 9.198 -0.004 1.00 0.85 H new ATOM 0 HG23 THR A 71 4.563 10.300 -0.132 1.00 0.85 H new ATOM 216 N SER A 72 4.363 7.403 1.826 1.00 0.22 N ATOM 217 CA SER A 72 3.519 6.765 2.822 1.00 0.29 C ATOM 218 C SER A 72 2.046 6.859 2.431 1.00 0.27 C ATOM 219 O SER A 72 1.308 5.879 2.521 1.00 0.31 O ATOM 220 CB SER A 72 3.756 7.416 4.190 1.00 0.40 C ATOM 221 OG SER A 72 3.072 6.723 5.218 1.00 1.42 O ATOM 0 H SER A 72 4.860 8.225 2.170 1.00 0.22 H new ATOM 0 HA SER A 72 3.781 5.708 2.878 1.00 0.29 H new ATOM 0 HB2 SER A 72 4.824 7.431 4.407 1.00 0.40 H new ATOM 0 HB3 SER A 72 3.422 8.453 4.164 1.00 0.40 H new ATOM 0 HG SER A 72 3.244 7.161 6.078 1.00 1.42 H new ATOM 227 N GLY A 73 1.627 8.039 1.988 1.00 0.27 N ATOM 228 CA GLY A 73 0.260 8.221 1.534 1.00 0.32 C ATOM 229 C GLY A 73 -0.038 7.415 0.289 1.00 0.28 C ATOM 230 O GLY A 73 -1.163 6.958 0.092 1.00 0.32 O ATOM 0 H GLY A 73 2.210 8.874 1.935 1.00 0.27 H new ATOM 0 HA2 GLY A 73 -0.427 7.928 2.328 1.00 0.32 H new ATOM 0 HA3 GLY A 73 0.083 9.277 1.332 1.00 0.32 H new ATOM 234 N ASN A 74 0.983 7.219 -0.539 1.00 0.25 N ATOM 235 CA ASN A 74 0.834 6.439 -1.761 1.00 0.26 C ATOM 236 C ASN A 74 0.585 4.980 -1.413 1.00 0.21 C ATOM 237 O ASN A 74 -0.310 4.347 -1.964 1.00 0.24 O ATOM 238 CB ASN A 74 2.078 6.560 -2.643 1.00 0.33 C ATOM 239 CG ASN A 74 1.828 6.094 -4.066 1.00 0.89 C ATOM 240 OD1 ASN A 74 1.434 6.879 -4.927 1.00 1.81 O ATOM 241 ND2 ASN A 74 2.051 4.816 -4.321 1.00 1.45 N ATOM 0 H ASN A 74 1.921 7.589 -0.386 1.00 0.25 H new ATOM 0 HA ASN A 74 -0.018 6.830 -2.317 1.00 0.26 H new ATOM 0 HB2 ASN A 74 2.410 7.598 -2.657 1.00 0.33 H new ATOM 0 HB3 ASN A 74 2.887 5.972 -2.208 1.00 0.33 H new ATOM 0 HD21 ASN A 74 1.896 4.449 -5.260 1.00 1.45 H new ATOM 0 HD22 ASN A 74 2.378 4.197 -3.579 1.00 1.45 H new ATOM 248 N LEU A 75 1.372 4.462 -0.475 1.00 0.18 N ATOM 249 CA LEU A 75 1.223 3.085 -0.013 1.00 0.18 C ATOM 250 C LEU A 75 -0.083 2.941 0.761 1.00 0.16 C ATOM 251 O LEU A 75 -0.744 1.911 0.691 1.00 0.19 O ATOM 252 CB LEU A 75 2.414 2.689 0.872 1.00 0.22 C ATOM 253 CG LEU A 75 2.581 1.194 1.183 1.00 0.22 C ATOM 254 CD1 LEU A 75 1.877 0.838 2.482 1.00 0.38 C ATOM 255 CD2 LEU A 75 2.056 0.334 0.044 1.00 0.36 C ATOM 0 H LEU A 75 2.124 4.978 -0.017 1.00 0.18 H new ATOM 0 HA LEU A 75 1.199 2.420 -0.876 1.00 0.18 H new ATOM 0 HB2 LEU A 75 3.327 3.039 0.390 1.00 0.22 H new ATOM 0 HB3 LEU A 75 2.327 3.225 1.817 1.00 0.22 H new ATOM 0 HG LEU A 75 3.646 0.993 1.295 1.00 0.22 H new ATOM 0 HD11 LEU A 75 2.006 -0.225 2.686 1.00 0.38 H new ATOM 0 HD12 LEU A 75 2.305 1.419 3.299 1.00 0.38 H new ATOM 0 HD13 LEU A 75 0.814 1.064 2.394 1.00 0.38 H new ATOM 0 HD21 LEU A 75 2.188 -0.719 0.293 1.00 0.36 H new ATOM 0 HD22 LEU A 75 0.997 0.541 -0.110 1.00 0.36 H new ATOM 0 HD23 LEU A 75 2.607 0.563 -0.868 1.00 0.36 H new ATOM 267 N LYS A 76 -0.453 3.984 1.494 1.00 0.16 N ATOM 268 CA LYS A 76 -1.705 3.982 2.241 1.00 0.21 C ATOM 269 C LYS A 76 -2.885 3.881 1.277 1.00 0.18 C ATOM 270 O LYS A 76 -3.787 3.069 1.470 1.00 0.19 O ATOM 271 CB LYS A 76 -1.824 5.247 3.101 1.00 0.32 C ATOM 272 CG LYS A 76 -3.042 5.286 4.022 1.00 1.06 C ATOM 273 CD LYS A 76 -2.928 4.290 5.172 1.00 0.95 C ATOM 274 CE LYS A 76 -3.501 2.919 4.823 1.00 1.26 C ATOM 275 NZ LYS A 76 -4.962 2.975 4.548 1.00 1.93 N ATOM 0 H LYS A 76 0.094 4.840 1.587 1.00 0.16 H new ATOM 0 HA LYS A 76 -1.715 3.117 2.905 1.00 0.21 H new ATOM 0 HB2 LYS A 76 -0.924 5.342 3.709 1.00 0.32 H new ATOM 0 HB3 LYS A 76 -1.857 6.115 2.442 1.00 0.32 H new ATOM 0 HG2 LYS A 76 -3.158 6.292 4.425 1.00 1.06 H new ATOM 0 HG3 LYS A 76 -3.940 5.069 3.443 1.00 1.06 H new ATOM 0 HD2 LYS A 76 -1.880 4.181 5.450 1.00 0.95 H new ATOM 0 HD3 LYS A 76 -3.450 4.686 6.043 1.00 0.95 H new ATOM 0 HE2 LYS A 76 -2.983 2.522 3.950 1.00 1.26 H new ATOM 0 HE3 LYS A 76 -3.314 2.229 5.645 1.00 1.26 H new ATOM 0 HZ1 LYS A 76 -5.377 2.031 4.683 1.00 1.93 H new ATOM 0 HZ2 LYS A 76 -5.412 3.648 5.200 1.00 1.93 H new ATOM 0 HZ3 LYS A 76 -5.119 3.285 3.568 1.00 1.93 H new ATOM 289 N ARG A 77 -2.859 4.707 0.238 1.00 0.19 N ATOM 290 CA ARG A 77 -3.872 4.663 -0.811 1.00 0.22 C ATOM 291 C ARG A 77 -3.818 3.323 -1.547 1.00 0.19 C ATOM 292 O ARG A 77 -4.846 2.752 -1.912 1.00 0.23 O ATOM 293 CB ARG A 77 -3.650 5.806 -1.801 1.00 0.30 C ATOM 294 CG ARG A 77 -4.807 6.015 -2.762 1.00 1.10 C ATOM 295 CD ARG A 77 -6.045 6.512 -2.032 1.00 1.76 C ATOM 296 NE ARG A 77 -7.143 6.813 -2.949 1.00 2.34 N ATOM 297 CZ ARG A 77 -7.737 8.003 -3.039 1.00 3.09 C ATOM 298 NH1 ARG A 77 -7.335 9.014 -2.279 1.00 3.40 N ATOM 299 NH2 ARG A 77 -8.734 8.181 -3.896 1.00 3.92 N ATOM 0 H ARG A 77 -2.143 5.420 0.099 1.00 0.19 H new ATOM 0 HA ARG A 77 -4.854 4.773 -0.351 1.00 0.22 H new ATOM 0 HB2 ARG A 77 -3.480 6.728 -1.245 1.00 0.30 H new ATOM 0 HB3 ARG A 77 -2.744 5.608 -2.374 1.00 0.30 H new ATOM 0 HG2 ARG A 77 -4.521 6.734 -3.529 1.00 1.10 H new ATOM 0 HG3 ARG A 77 -5.034 5.079 -3.272 1.00 1.10 H new ATOM 0 HD2 ARG A 77 -6.369 5.758 -1.315 1.00 1.76 H new ATOM 0 HD3 ARG A 77 -5.794 7.407 -1.462 1.00 1.76 H new ATOM 0 HE ARG A 77 -7.475 6.066 -3.558 1.00 2.34 H new ATOM 0 HH11 ARG A 77 -6.567 8.883 -1.621 1.00 3.40 H new ATOM 0 HH12 ARG A 77 -7.794 9.922 -2.353 1.00 3.40 H new ATOM 0 HH21 ARG A 77 -9.045 7.408 -4.485 1.00 3.92 H new ATOM 0 HH22 ARG A 77 -9.190 9.091 -3.966 1.00 3.92 H new ATOM 313 N HIS A 78 -2.603 2.837 -1.758 1.00 0.17 N ATOM 314 CA HIS A 78 -2.370 1.547 -2.393 1.00 0.21 C ATOM 315 C HIS A 78 -2.989 0.419 -1.560 1.00 0.17 C ATOM 316 O HIS A 78 -3.615 -0.497 -2.097 1.00 0.20 O ATOM 317 CB HIS A 78 -0.853 1.349 -2.577 1.00 0.26 C ATOM 318 CG HIS A 78 -0.444 0.044 -3.178 1.00 0.29 C ATOM 319 ND1 HIS A 78 -0.378 -0.190 -4.531 1.00 0.45 N ATOM 320 CD2 HIS A 78 -0.026 -1.098 -2.578 1.00 0.25 C ATOM 321 CE1 HIS A 78 0.067 -1.434 -4.714 1.00 0.49 C ATOM 322 NE2 HIS A 78 0.300 -2.036 -3.555 1.00 0.35 N ATOM 0 H HIS A 78 -1.749 3.327 -1.493 1.00 0.17 H new ATOM 0 HA HIS A 78 -2.849 1.523 -3.372 1.00 0.21 H new ATOM 0 HB2 HIS A 78 -0.473 2.154 -3.206 1.00 0.26 H new ATOM 0 HB3 HIS A 78 -0.370 1.449 -1.605 1.00 0.26 H new ATOM 0 HD1 HIS A 78 -0.626 0.472 -5.266 1.00 0.45 H new ATOM 0 HD2 HIS A 78 0.043 -1.255 -1.512 1.00 0.25 H new ATOM 0 HE1 HIS A 78 0.218 -1.892 -5.680 1.00 0.49 H new ATOM 330 N LEU A 79 -2.831 0.505 -0.246 1.00 0.18 N ATOM 331 CA LEU A 79 -3.408 -0.482 0.653 1.00 0.21 C ATOM 332 C LEU A 79 -4.910 -0.276 0.813 1.00 0.21 C ATOM 333 O LEU A 79 -5.619 -1.189 1.226 1.00 0.25 O ATOM 334 CB LEU A 79 -2.717 -0.456 2.018 1.00 0.32 C ATOM 335 CG LEU A 79 -1.274 -0.966 2.030 1.00 0.37 C ATOM 336 CD1 LEU A 79 -0.767 -1.063 3.460 1.00 0.51 C ATOM 337 CD2 LEU A 79 -1.178 -2.319 1.341 1.00 0.48 C ATOM 0 H LEU A 79 -2.309 1.247 0.219 1.00 0.18 H new ATOM 0 HA LEU A 79 -3.246 -1.463 0.206 1.00 0.21 H new ATOM 0 HB2 LEU A 79 -2.726 0.568 2.392 1.00 0.32 H new ATOM 0 HB3 LEU A 79 -3.303 -1.055 2.715 1.00 0.32 H new ATOM 0 HG LEU A 79 -0.651 -0.259 1.483 1.00 0.37 H new ATOM 0 HD11 LEU A 79 0.260 -1.427 3.458 1.00 0.51 H new ATOM 0 HD12 LEU A 79 -0.802 -0.078 3.926 1.00 0.51 H new ATOM 0 HD13 LEU A 79 -1.395 -1.754 4.023 1.00 0.51 H new ATOM 0 HD21 LEU A 79 -0.144 -2.664 1.360 1.00 0.48 H new ATOM 0 HD22 LEU A 79 -1.811 -3.038 1.862 1.00 0.48 H new ATOM 0 HD23 LEU A 79 -1.510 -2.225 0.307 1.00 0.48 H new ATOM 349 N ARG A 80 -5.397 0.918 0.490 1.00 0.23 N ATOM 350 CA ARG A 80 -6.835 1.170 0.472 1.00 0.29 C ATOM 351 C ARG A 80 -7.501 0.256 -0.549 1.00 0.25 C ATOM 352 O ARG A 80 -8.539 -0.352 -0.272 1.00 0.36 O ATOM 353 CB ARG A 80 -7.130 2.642 0.150 1.00 0.40 C ATOM 354 CG ARG A 80 -8.590 2.915 -0.174 1.00 0.84 C ATOM 355 CD ARG A 80 -8.846 4.390 -0.445 1.00 1.12 C ATOM 356 NE ARG A 80 -10.176 4.617 -1.015 1.00 1.84 N ATOM 357 CZ ARG A 80 -11.187 5.189 -0.359 1.00 2.49 C ATOM 358 NH1 ARG A 80 -11.031 5.583 0.898 1.00 2.61 N ATOM 359 NH2 ARG A 80 -12.350 5.373 -0.967 1.00 3.41 N ATOM 0 H ARG A 80 -4.822 1.722 0.239 1.00 0.23 H new ATOM 0 HA ARG A 80 -7.241 0.958 1.461 1.00 0.29 H new ATOM 0 HB2 ARG A 80 -6.834 3.257 1.000 1.00 0.40 H new ATOM 0 HB3 ARG A 80 -6.515 2.950 -0.696 1.00 0.40 H new ATOM 0 HG2 ARG A 80 -8.884 2.330 -1.045 1.00 0.84 H new ATOM 0 HG3 ARG A 80 -9.214 2.585 0.657 1.00 0.84 H new ATOM 0 HD2 ARG A 80 -8.748 4.952 0.484 1.00 1.12 H new ATOM 0 HD3 ARG A 80 -8.088 4.770 -1.129 1.00 1.12 H new ATOM 0 HE ARG A 80 -10.340 4.318 -1.976 1.00 1.84 H new ATOM 0 HH11 ARG A 80 -10.135 5.449 1.367 1.00 2.61 H new ATOM 0 HH12 ARG A 80 -11.807 6.020 1.396 1.00 2.61 H new ATOM 0 HH21 ARG A 80 -12.472 5.077 -1.936 1.00 3.41 H new ATOM 0 HH22 ARG A 80 -13.124 5.810 -0.466 1.00 3.41 H new ATOM 373 N ILE A 81 -6.874 0.150 -1.720 1.00 0.21 N ATOM 374 CA ILE A 81 -7.332 -0.761 -2.762 1.00 0.27 C ATOM 375 C ILE A 81 -7.284 -2.200 -2.258 1.00 0.25 C ATOM 376 O ILE A 81 -8.239 -2.960 -2.422 1.00 0.36 O ATOM 377 CB ILE A 81 -6.468 -0.640 -4.040 1.00 0.43 C ATOM 378 CG1 ILE A 81 -6.456 0.807 -4.549 1.00 1.35 C ATOM 379 CG2 ILE A 81 -6.970 -1.587 -5.126 1.00 1.13 C ATOM 380 CD1 ILE A 81 -7.824 1.337 -4.929 1.00 1.83 C ATOM 0 H ILE A 81 -6.044 0.688 -1.969 1.00 0.21 H new ATOM 0 HA ILE A 81 -8.358 -0.488 -3.011 1.00 0.27 H new ATOM 0 HB ILE A 81 -5.446 -0.924 -3.787 1.00 0.43 H new ATOM 0 HG12 ILE A 81 -6.030 1.449 -3.778 1.00 1.35 H new ATOM 0 HG13 ILE A 81 -5.799 0.871 -5.416 1.00 1.35 H new ATOM 0 HG21 ILE A 81 -6.347 -1.484 -6.015 1.00 1.13 H new ATOM 0 HG22 ILE A 81 -6.920 -2.614 -4.765 1.00 1.13 H new ATOM 0 HG23 ILE A 81 -8.002 -1.340 -5.376 1.00 1.13 H new ATOM 0 HD11 ILE A 81 -7.732 2.365 -5.279 1.00 1.83 H new ATOM 0 HD12 ILE A 81 -8.246 0.720 -5.723 1.00 1.83 H new ATOM 0 HD13 ILE A 81 -8.480 1.307 -4.059 1.00 1.83 H new ATOM 392 N HIS A 82 -6.166 -2.553 -1.626 1.00 0.20 N ATOM 393 CA HIS A 82 -5.984 -3.884 -1.046 1.00 0.26 C ATOM 394 C HIS A 82 -7.064 -4.195 -0.014 1.00 0.33 C ATOM 395 O HIS A 82 -7.618 -5.297 0.011 1.00 0.45 O ATOM 396 CB HIS A 82 -4.600 -3.999 -0.394 1.00 0.27 C ATOM 397 CG HIS A 82 -3.505 -4.331 -1.361 1.00 0.28 C ATOM 398 ND1 HIS A 82 -3.268 -5.600 -1.849 1.00 0.31 N ATOM 399 CD2 HIS A 82 -2.573 -3.533 -1.936 1.00 0.35 C ATOM 400 CE1 HIS A 82 -2.220 -5.525 -2.684 1.00 0.33 C ATOM 401 NE2 HIS A 82 -1.776 -4.300 -2.772 1.00 0.35 N ATOM 0 H HIS A 82 -5.367 -1.931 -1.502 1.00 0.20 H new ATOM 0 HA HIS A 82 -6.064 -4.609 -1.856 1.00 0.26 H new ATOM 0 HB2 HIS A 82 -4.362 -3.058 0.102 1.00 0.27 H new ATOM 0 HB3 HIS A 82 -4.635 -4.766 0.379 1.00 0.27 H new ATOM 0 HD1 HIS A 82 -3.794 -6.442 -1.617 1.00 0.31 H new ATOM 0 HD2 HIS A 82 -2.468 -2.471 -1.770 1.00 0.35 H new ATOM 0 HE1 HIS A 82 -1.799 -6.367 -3.214 1.00 0.33 H new ATOM 409 N SER A 83 -7.369 -3.216 0.825 1.00 0.37 N ATOM 410 CA SER A 83 -8.337 -3.393 1.894 1.00 0.51 C ATOM 411 C SER A 83 -9.765 -3.447 1.356 1.00 0.53 C ATOM 412 O SER A 83 -10.615 -4.149 1.901 1.00 0.71 O ATOM 413 CB SER A 83 -8.194 -2.268 2.918 1.00 0.68 C ATOM 414 OG SER A 83 -6.864 -2.194 3.403 1.00 1.21 O ATOM 0 H SER A 83 -6.956 -2.284 0.784 1.00 0.37 H new ATOM 0 HA SER A 83 -8.133 -4.348 2.379 1.00 0.51 H new ATOM 0 HB2 SER A 83 -8.473 -1.318 2.462 1.00 0.68 H new ATOM 0 HB3 SER A 83 -8.880 -2.437 3.748 1.00 0.68 H new ATOM 0 HG SER A 83 -6.297 -1.750 2.738 1.00 1.21 H new ATOM 420 N GLY A 84 -10.012 -2.724 0.270 1.00 0.61 N ATOM 421 CA GLY A 84 -11.342 -2.684 -0.305 1.00 0.81 C ATOM 422 C GLY A 84 -12.180 -1.588 0.309 1.00 1.01 C ATOM 423 O GLY A 84 -13.410 -1.670 0.340 1.00 1.25 O ATOM 0 H GLY A 84 -9.315 -2.165 -0.222 1.00 0.61 H new ATOM 0 HA2 GLY A 84 -11.269 -2.528 -1.381 1.00 0.81 H new ATOM 0 HA3 GLY A 84 -11.833 -3.646 -0.155 1.00 0.81 H new ATOM 427 N GLU A 85 -11.511 -0.550 0.789 1.00 1.10 N ATOM 428 CA GLU A 85 -12.176 0.547 1.461 1.00 1.45 C ATOM 429 C GLU A 85 -12.733 1.532 0.451 1.00 1.94 C ATOM 430 O GLU A 85 -12.036 1.958 -0.472 1.00 2.02 O ATOM 431 CB GLU A 85 -11.206 1.263 2.405 1.00 1.69 C ATOM 432 CG GLU A 85 -10.628 0.363 3.484 1.00 2.12 C ATOM 433 CD GLU A 85 -11.700 -0.269 4.348 1.00 2.55 C ATOM 434 OE1 GLU A 85 -12.357 0.460 5.116 1.00 2.80 O ATOM 435 OE2 GLU A 85 -11.881 -1.504 4.272 1.00 3.18 O ATOM 0 H GLU A 85 -10.498 -0.448 0.722 1.00 1.10 H new ATOM 0 HA GLU A 85 -13.001 0.138 2.045 1.00 1.45 H new ATOM 0 HB2 GLU A 85 -10.389 1.685 1.820 1.00 1.69 H new ATOM 0 HB3 GLU A 85 -11.723 2.097 2.879 1.00 1.69 H new ATOM 0 HG2 GLU A 85 -10.032 -0.422 3.017 1.00 2.12 H new ATOM 0 HG3 GLU A 85 -9.954 0.943 4.114 1.00 2.12 H new ATOM 442 N LYS A 86 -14.005 1.835 0.597 1.00 2.53 N ATOM 443 CA LYS A 86 -14.644 2.864 -0.206 1.00 3.23 C ATOM 444 C LYS A 86 -15.012 4.056 0.673 1.00 3.64 C ATOM 445 O LYS A 86 -14.809 5.208 0.238 1.00 4.05 O ATOM 446 CB LYS A 86 -15.881 2.318 -0.930 1.00 3.84 C ATOM 447 CG LYS A 86 -17.034 1.948 -0.014 1.00 4.55 C ATOM 448 CD LYS A 86 -18.261 1.537 -0.808 1.00 5.10 C ATOM 449 CE LYS A 86 -19.476 1.353 0.091 1.00 5.53 C ATOM 450 NZ LYS A 86 -19.250 0.324 1.140 1.00 6.25 N ATOM 0 H LYS A 86 -14.624 1.381 1.269 1.00 2.53 H new ATOM 0 HA LYS A 86 -13.938 3.193 -0.969 1.00 3.23 H new ATOM 0 HB2 LYS A 86 -16.227 3.064 -1.645 1.00 3.84 H new ATOM 0 HB3 LYS A 86 -15.592 1.437 -1.503 1.00 3.84 H new ATOM 0 HG2 LYS A 86 -16.732 1.131 0.642 1.00 4.55 H new ATOM 0 HG3 LYS A 86 -17.279 2.796 0.625 1.00 4.55 H new ATOM 0 HD2 LYS A 86 -18.477 2.294 -1.562 1.00 5.10 H new ATOM 0 HD3 LYS A 86 -18.057 0.607 -1.339 1.00 5.10 H new ATOM 0 HE2 LYS A 86 -19.722 2.303 0.564 1.00 5.53 H new ATOM 0 HE3 LYS A 86 -20.335 1.067 -0.516 1.00 5.53 H new ATOM 0 HZ1 LYS A 86 -20.130 0.173 1.673 1.00 6.25 H new ATOM 0 HZ2 LYS A 86 -18.958 -0.569 0.693 1.00 6.25 H new ATOM 0 HZ3 LYS A 86 -18.504 0.647 1.788 1.00 6.25 H new TER 464 LYS A 86 HETATM 465 ZN ZN A 201 0.190 -4.006 -2.886 1.00 0.38 ZN