USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 241 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 66 HIS HE2 : A 66 HIS NE2 : A 171 ZNZN :(H bumps) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 SER OG : rot 152:sc= 0.0529 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 ASN : amide:sc= -1.36! X(o=-1.4!,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 54 1.360 0.000 0.000 1.00 0.00 N ATOM 2 CA PRO A 54 2.108 0.000 -1.245 1.00 0.00 C ATOM 3 C PRO A 54 2.074 -1.380 -1.906 1.00 0.00 C ATOM 4 O PRO A 54 2.923 -2.225 -1.630 1.00 0.00 O ATOM 5 CB PRO A 54 3.512 0.440 -0.861 1.00 0.00 C ATOM 6 CG PRO A 54 3.621 0.221 0.639 1.00 0.00 C ATOM 7 CD PRO A 54 2.218 0.000 1.181 1.00 0.00 C ATOM 0 HA PRO A 54 1.684 0.673 -1.990 1.00 0.00 H new ATOM 0 HB2 PRO A 54 4.263 -0.141 -1.396 1.00 0.00 H new ATOM 0 HB3 PRO A 54 3.677 1.487 -1.116 1.00 0.00 H new ATOM 0 HG2 PRO A 54 4.253 -0.640 0.854 1.00 0.00 H new ATOM 0 HG3 PRO A 54 4.084 1.084 1.118 1.00 0.00 H new ATOM 0 HD2 PRO A 54 2.147 -0.943 1.722 1.00 0.00 H new ATOM 0 HD3 PRO A 54 1.934 0.789 1.877 1.00 0.00 H new ATOM 15 N PRO A 55 1.057 -1.569 -2.788 1.00 0.00 N ATOM 16 CA PRO A 55 0.900 -2.832 -3.490 1.00 0.00 C ATOM 17 C PRO A 55 1.939 -2.972 -4.605 1.00 0.00 C ATOM 18 O PRO A 55 2.767 -2.084 -4.802 1.00 0.00 O ATOM 19 CB PRO A 55 -0.529 -2.819 -4.008 1.00 0.00 C ATOM 20 CG PRO A 55 -0.970 -1.365 -3.980 1.00 0.00 C ATOM 21 CD PRO A 55 0.032 -0.590 -3.140 1.00 0.00 C ATOM 0 HA PRO A 55 1.068 -3.695 -2.846 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -0.582 -3.224 -5.019 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -1.176 -3.435 -3.384 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -1.015 -0.960 -4.991 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -1.971 -1.278 -3.557 1.00 0.00 H new ATOM 0 HD2 PRO A 55 0.456 0.244 -3.699 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.438 -0.171 -2.250 1.00 0.00 H new ATOM 29 N GLY A 56 1.862 -4.094 -5.305 1.00 0.00 N ATOM 30 CA GLY A 56 2.785 -4.362 -6.394 1.00 0.00 C ATOM 31 C GLY A 56 2.412 -5.654 -7.124 1.00 0.00 C ATOM 32 O GLY A 56 1.377 -6.255 -6.840 1.00 0.00 O ATOM 0 H GLY A 56 1.174 -4.828 -5.139 1.00 0.00 H new ATOM 0 HA2 GLY A 56 2.777 -3.528 -7.096 1.00 0.00 H new ATOM 0 HA3 GLY A 56 3.800 -4.440 -6.004 1.00 0.00 H new ATOM 36 N LEU A 57 3.276 -6.043 -8.050 1.00 0.00 N ATOM 37 CA LEU A 57 3.050 -7.253 -8.823 1.00 0.00 C ATOM 38 C LEU A 57 3.054 -8.461 -7.884 1.00 0.00 C ATOM 39 O LEU A 57 4.104 -8.856 -7.379 1.00 0.00 O ATOM 40 CB LEU A 57 4.064 -7.357 -9.963 1.00 0.00 C ATOM 41 CG LEU A 57 3.727 -8.357 -11.071 1.00 0.00 C ATOM 42 CD1 LEU A 57 2.215 -8.454 -11.281 1.00 0.00 C ATOM 43 CD2 LEU A 57 4.464 -8.009 -12.366 1.00 0.00 C ATOM 0 H LEU A 57 4.134 -5.542 -8.283 1.00 0.00 H new ATOM 0 HA LEU A 57 2.070 -7.223 -9.300 1.00 0.00 H new ATOM 0 HB2 LEU A 57 4.177 -6.371 -10.413 1.00 0.00 H new ATOM 0 HB3 LEU A 57 5.031 -7.627 -9.539 1.00 0.00 H new ATOM 0 HG LEU A 57 4.072 -9.342 -10.758 1.00 0.00 H new ATOM 0 HD11 LEU A 57 2.003 -9.171 -12.074 1.00 0.00 H new ATOM 0 HD12 LEU A 57 1.740 -8.783 -10.357 1.00 0.00 H new ATOM 0 HD13 LEU A 57 1.823 -7.476 -11.562 1.00 0.00 H new ATOM 0 HD21 LEU A 57 4.207 -8.735 -13.137 1.00 0.00 H new ATOM 0 HD22 LEU A 57 4.171 -7.012 -12.695 1.00 0.00 H new ATOM 0 HD23 LEU A 57 5.539 -8.032 -12.190 1.00 0.00 H new ATOM 55 N CYS A 58 1.868 -9.014 -7.677 1.00 0.00 N ATOM 56 CA CYS A 58 1.721 -10.169 -6.808 1.00 0.00 C ATOM 57 C CYS A 58 2.864 -11.142 -7.105 1.00 0.00 C ATOM 58 O CYS A 58 2.825 -11.867 -8.097 1.00 0.00 O ATOM 59 CB CYS A 58 0.352 -10.830 -6.972 1.00 0.00 C ATOM 60 SG CYS A 58 0.189 -12.231 -5.805 1.00 0.00 S ATOM 0 H CYS A 58 0.999 -8.683 -8.097 1.00 0.00 H new ATOM 0 HA CYS A 58 1.776 -9.853 -5.766 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -0.437 -10.101 -6.790 1.00 0.00 H new ATOM 0 HB3 CYS A 58 0.230 -11.183 -7.996 1.00 0.00 H new ATOM 65 N PRO A 59 3.882 -11.125 -6.203 1.00 0.00 N ATOM 66 CA PRO A 59 5.034 -11.997 -6.358 1.00 0.00 C ATOM 67 C PRO A 59 4.684 -13.439 -5.988 1.00 0.00 C ATOM 68 O PRO A 59 5.543 -14.319 -6.023 1.00 0.00 O ATOM 69 CB PRO A 59 6.105 -11.397 -5.462 1.00 0.00 C ATOM 70 CG PRO A 59 5.373 -10.489 -4.488 1.00 0.00 C ATOM 71 CD PRO A 59 3.963 -10.279 -5.016 1.00 0.00 C ATOM 0 HA PRO A 59 5.382 -12.054 -7.389 1.00 0.00 H new ATOM 0 HB2 PRO A 59 6.653 -12.176 -4.933 1.00 0.00 H new ATOM 0 HB3 PRO A 59 6.834 -10.836 -6.047 1.00 0.00 H new ATOM 0 HG2 PRO A 59 5.346 -10.937 -3.495 1.00 0.00 H new ATOM 0 HG3 PRO A 59 5.891 -9.535 -4.393 1.00 0.00 H new ATOM 0 HD2 PRO A 59 3.216 -10.564 -4.275 1.00 0.00 H new ATOM 0 HD3 PRO A 59 3.784 -9.232 -5.263 1.00 0.00 H new ATOM 79 N ARG A 60 3.421 -13.638 -5.642 1.00 0.00 N ATOM 80 CA ARG A 60 2.946 -14.959 -5.266 1.00 0.00 C ATOM 81 C ARG A 60 2.495 -15.733 -6.506 1.00 0.00 C ATOM 82 O ARG A 60 3.090 -16.751 -6.857 1.00 0.00 O ATOM 83 CB ARG A 60 1.781 -14.865 -4.280 1.00 0.00 C ATOM 84 CG ARG A 60 2.195 -15.361 -2.893 1.00 0.00 C ATOM 85 CD ARG A 60 3.136 -14.364 -2.213 1.00 0.00 C ATOM 86 NE ARG A 60 4.538 -14.819 -2.346 1.00 0.00 N ATOM 87 CZ ARG A 60 5.548 -14.373 -1.587 1.00 0.00 C ATOM 88 NH1 ARG A 60 5.318 -13.457 -0.636 1.00 0.00 N ATOM 89 NH2 ARG A 60 6.789 -14.842 -1.779 1.00 0.00 N ATOM 0 H ARG A 60 2.711 -12.906 -5.614 1.00 0.00 H new ATOM 0 HA ARG A 60 3.772 -15.484 -4.786 1.00 0.00 H new ATOM 0 HB2 ARG A 60 1.439 -13.832 -4.214 1.00 0.00 H new ATOM 0 HB3 ARG A 60 0.942 -15.456 -4.646 1.00 0.00 H new ATOM 0 HG2 ARG A 60 1.309 -15.509 -2.276 1.00 0.00 H new ATOM 0 HG3 ARG A 60 2.687 -16.329 -2.981 1.00 0.00 H new ATOM 0 HD2 ARG A 60 3.021 -13.378 -2.663 1.00 0.00 H new ATOM 0 HD3 ARG A 60 2.875 -14.266 -1.159 1.00 0.00 H new ATOM 0 HE ARG A 60 4.749 -15.516 -3.060 1.00 0.00 H new ATOM 0 HH11 ARG A 60 4.374 -13.099 -0.490 1.00 0.00 H new ATOM 0 HH12 ARG A 60 6.087 -13.118 -0.058 1.00 0.00 H new ATOM 0 HH21 ARG A 60 6.965 -15.539 -2.503 1.00 0.00 H new ATOM 0 HH22 ARG A 60 7.558 -14.502 -1.201 1.00 0.00 H new ATOM 103 N CYS A 61 1.447 -15.222 -7.135 1.00 0.00 N ATOM 104 CA CYS A 61 0.909 -15.853 -8.328 1.00 0.00 C ATOM 105 C CYS A 61 1.623 -15.264 -9.547 1.00 0.00 C ATOM 106 O CYS A 61 1.920 -15.979 -10.502 1.00 0.00 O ATOM 107 CB CYS A 61 -0.609 -15.687 -8.420 1.00 0.00 C ATOM 108 SG CYS A 61 -1.030 -13.931 -8.713 1.00 0.00 S ATOM 0 H CYS A 61 0.956 -14.378 -6.841 1.00 0.00 H new ATOM 0 HA CYS A 61 1.089 -16.927 -8.287 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -1.002 -16.303 -9.228 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -1.077 -16.033 -7.499 1.00 0.00 H new ATOM 113 N LYS A 62 1.876 -13.966 -9.474 1.00 0.00 N ATOM 114 CA LYS A 62 2.549 -13.272 -10.559 1.00 0.00 C ATOM 115 C LYS A 62 1.634 -13.244 -11.785 1.00 0.00 C ATOM 116 O LYS A 62 2.071 -13.539 -12.896 1.00 0.00 O ATOM 117 CB LYS A 62 3.919 -13.899 -10.828 1.00 0.00 C ATOM 118 CG LYS A 62 5.045 -12.916 -10.503 1.00 0.00 C ATOM 119 CD LYS A 62 6.245 -13.133 -11.427 1.00 0.00 C ATOM 120 CE LYS A 62 7.527 -12.581 -10.800 1.00 0.00 C ATOM 121 NZ LYS A 62 8.503 -12.216 -11.852 1.00 0.00 N ATOM 0 H LYS A 62 1.627 -13.376 -8.680 1.00 0.00 H new ATOM 0 HA LYS A 62 2.747 -12.236 -10.284 1.00 0.00 H new ATOM 0 HB2 LYS A 62 4.034 -14.801 -10.227 1.00 0.00 H new ATOM 0 HB3 LYS A 62 3.986 -14.201 -11.873 1.00 0.00 H new ATOM 0 HG2 LYS A 62 4.682 -11.894 -10.607 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.353 -13.041 -9.465 1.00 0.00 H new ATOM 0 HD2 LYS A 62 6.364 -14.197 -11.630 1.00 0.00 H new ATOM 0 HD3 LYS A 62 6.064 -12.644 -12.384 1.00 0.00 H new ATOM 0 HE2 LYS A 62 7.294 -11.707 -10.192 1.00 0.00 H new ATOM 0 HE3 LYS A 62 7.963 -13.325 -10.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 9.367 -11.843 -11.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 8.738 -13.058 -12.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 8.090 -11.490 -12.472 1.00 0.00 H new ATOM 135 N LYS A 63 0.382 -12.886 -11.541 1.00 0.00 N ATOM 136 CA LYS A 63 -0.598 -12.815 -12.611 1.00 0.00 C ATOM 137 C LYS A 63 -1.467 -11.571 -12.420 1.00 0.00 C ATOM 138 O LYS A 63 -2.525 -11.448 -13.034 1.00 0.00 O ATOM 139 CB LYS A 63 -1.397 -14.117 -12.693 1.00 0.00 C ATOM 140 CG LYS A 63 -0.732 -15.110 -13.648 1.00 0.00 C ATOM 141 CD LYS A 63 -0.004 -16.211 -12.875 1.00 0.00 C ATOM 142 CE LYS A 63 0.274 -17.419 -13.772 1.00 0.00 C ATOM 143 NZ LYS A 63 1.697 -17.449 -14.175 1.00 0.00 N ATOM 0 H LYS A 63 0.024 -12.642 -10.618 1.00 0.00 H new ATOM 0 HA LYS A 63 -0.101 -12.712 -13.576 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -1.479 -14.561 -11.701 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -2.411 -13.905 -13.032 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -1.485 -15.555 -14.298 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -0.026 -14.584 -14.291 1.00 0.00 H new ATOM 0 HD2 LYS A 63 0.935 -15.823 -12.480 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -0.606 -16.519 -12.020 1.00 0.00 H new ATOM 0 HE2 LYS A 63 0.020 -18.338 -13.243 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -0.360 -17.375 -14.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 1.868 -18.275 -14.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 1.928 -16.580 -14.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 2.297 -17.513 -13.328 1.00 0.00 H new ATOM 157 N GLY A 64 -0.988 -10.679 -11.564 1.00 0.00 N ATOM 158 CA GLY A 64 -1.708 -9.449 -11.284 1.00 0.00 C ATOM 159 C GLY A 64 -1.109 -8.726 -10.076 1.00 0.00 C ATOM 160 O GLY A 64 -0.527 -9.358 -9.196 1.00 0.00 O ATOM 0 H GLY A 64 -0.110 -10.784 -11.056 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -1.674 -8.797 -12.157 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -2.758 -9.673 -11.095 1.00 0.00 H new ATOM 164 N TYR A 65 -1.271 -7.411 -10.073 1.00 0.00 N ATOM 165 CA TYR A 65 -0.753 -6.595 -8.988 1.00 0.00 C ATOM 166 C TYR A 65 -1.726 -6.572 -7.807 1.00 0.00 C ATOM 167 O TYR A 65 -2.873 -6.153 -7.951 1.00 0.00 O ATOM 168 CB TYR A 65 -0.620 -5.179 -9.552 1.00 0.00 C ATOM 169 CG TYR A 65 0.506 -5.020 -10.575 1.00 0.00 C ATOM 170 CD1 TYR A 65 0.273 -5.297 -11.907 1.00 0.00 C ATOM 171 CD2 TYR A 65 1.755 -4.599 -10.166 1.00 0.00 C ATOM 172 CE1 TYR A 65 1.333 -5.147 -12.870 1.00 0.00 C ATOM 173 CE2 TYR A 65 2.815 -4.449 -11.129 1.00 0.00 C ATOM 174 CZ TYR A 65 2.552 -4.730 -12.433 1.00 0.00 C ATOM 175 OH TYR A 65 3.553 -4.588 -13.343 1.00 0.00 O ATOM 0 H TYR A 65 -1.754 -6.890 -10.805 1.00 0.00 H new ATOM 0 HA TYR A 65 0.196 -6.992 -8.628 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -1.563 -4.895 -10.018 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -0.449 -4.485 -8.729 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -0.705 -5.626 -12.227 1.00 0.00 H new ATOM 0 HD2 TYR A 65 1.937 -4.382 -9.124 1.00 0.00 H new ATOM 0 HE1 TYR A 65 1.164 -5.361 -13.915 1.00 0.00 H new ATOM 0 HE2 TYR A 65 3.797 -4.121 -10.822 1.00 0.00 H new ATOM 0 HH TYR A 65 4.367 -4.283 -12.890 1.00 0.00 H new ATOM 185 N HIS A 66 -1.231 -7.028 -6.666 1.00 0.00 N ATOM 186 CA HIS A 66 -2.042 -7.065 -5.461 1.00 0.00 C ATOM 187 C HIS A 66 -1.223 -7.651 -4.309 1.00 0.00 C ATOM 188 O HIS A 66 -0.106 -8.122 -4.514 1.00 0.00 O ATOM 189 CB HIS A 66 -3.347 -7.825 -5.707 1.00 0.00 C ATOM 190 CG HIS A 66 -3.156 -9.189 -6.325 1.00 0.00 C ATOM 191 ND1 HIS A 66 -3.525 -9.481 -7.627 1.00 0.00 N ATOM 192 CD2 HIS A 66 -2.630 -10.337 -5.808 1.00 0.00 C ATOM 193 CE1 HIS A 66 -3.232 -10.750 -7.871 1.00 0.00 C ATOM 194 NE2 HIS A 66 -2.677 -11.278 -6.742 1.00 0.00 N ATOM 0 H HIS A 66 -0.279 -7.375 -6.550 1.00 0.00 H new ATOM 0 HA HIS A 66 -2.327 -6.051 -5.180 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -3.874 -7.937 -4.760 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -3.986 -7.228 -6.358 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -3.950 -8.830 -8.287 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -2.241 -10.459 -4.808 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -3.402 -11.274 -8.800 1.00 0.00 H new ATOM 202 N TRP A 67 -1.811 -7.602 -3.122 1.00 0.00 N ATOM 203 CA TRP A 67 -1.150 -8.122 -1.938 1.00 0.00 C ATOM 204 C TRP A 67 -1.374 -9.635 -1.897 1.00 0.00 C ATOM 205 O TRP A 67 -2.400 -10.127 -2.364 1.00 0.00 O ATOM 206 CB TRP A 67 -1.645 -7.410 -0.677 1.00 0.00 C ATOM 207 CG TRP A 67 -1.130 -5.977 -0.528 1.00 0.00 C ATOM 208 CD1 TRP A 67 -1.638 -4.858 -1.063 1.00 0.00 C ATOM 209 CD2 TRP A 67 0.023 -5.552 0.229 1.00 0.00 C ATOM 210 NE1 TRP A 67 -0.901 -3.748 -0.706 1.00 0.00 N ATOM 211 CE2 TRP A 67 0.141 -4.183 0.104 1.00 0.00 C ATOM 212 CE3 TRP A 67 0.935 -6.299 0.995 1.00 0.00 C ATOM 213 CZ2 TRP A 67 1.159 -3.442 0.718 1.00 0.00 C ATOM 214 CZ3 TRP A 67 1.946 -5.545 1.601 1.00 0.00 C ATOM 215 CH2 TRP A 67 2.079 -4.166 1.485 1.00 0.00 C ATOM 0 H TRP A 67 -2.738 -7.210 -2.956 1.00 0.00 H new ATOM 0 HA TRP A 67 -0.078 -7.930 -1.979 1.00 0.00 H new ATOM 0 HB2 TRP A 67 -2.735 -7.394 -0.685 1.00 0.00 H new ATOM 0 HB3 TRP A 67 -1.341 -7.987 0.196 1.00 0.00 H new ATOM 0 HD1 TRP A 67 -2.514 -4.829 -1.694 1.00 0.00 H new ATOM 0 HE1 TRP A 67 -1.087 -2.785 -0.985 1.00 0.00 H new ATOM 0 HE3 TRP A 67 0.861 -7.371 1.107 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 1.230 -2.370 0.606 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 2.674 -6.071 2.201 1.00 0.00 H new ATOM 0 HH2 TRP A 67 2.889 -3.655 1.985 1.00 0.00 H new ATOM 226 N LYS A 68 -0.397 -10.331 -1.334 1.00 0.00 N ATOM 227 CA LYS A 68 -0.475 -11.778 -1.226 1.00 0.00 C ATOM 228 C LYS A 68 -1.808 -12.166 -0.583 1.00 0.00 C ATOM 229 O LYS A 68 -2.522 -13.024 -1.098 1.00 0.00 O ATOM 230 CB LYS A 68 0.747 -12.326 -0.487 1.00 0.00 C ATOM 231 CG LYS A 68 0.931 -11.629 0.862 1.00 0.00 C ATOM 232 CD LYS A 68 0.372 -12.483 2.002 1.00 0.00 C ATOM 233 CE LYS A 68 0.138 -11.639 3.256 1.00 0.00 C ATOM 234 NZ LYS A 68 1.351 -11.623 4.104 1.00 0.00 N ATOM 0 H LYS A 68 0.453 -9.920 -0.948 1.00 0.00 H new ATOM 0 HA LYS A 68 -0.453 -12.236 -2.215 1.00 0.00 H new ATOM 0 HB2 LYS A 68 0.632 -13.399 -0.333 1.00 0.00 H new ATOM 0 HB3 LYS A 68 1.639 -12.185 -1.098 1.00 0.00 H new ATOM 0 HG2 LYS A 68 1.990 -11.435 1.034 1.00 0.00 H new ATOM 0 HG3 LYS A 68 0.428 -10.662 0.847 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -0.565 -12.944 1.690 1.00 0.00 H new ATOM 0 HD3 LYS A 68 1.066 -13.293 2.229 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -0.128 -10.621 2.972 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -0.703 -12.042 3.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 1.175 -11.046 4.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 1.587 -12.595 4.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 2.144 -11.218 3.567 1.00 0.00 H new ATOM 248 N SER A 69 -2.102 -11.515 0.533 1.00 0.00 N ATOM 249 CA SER A 69 -3.336 -11.782 1.251 1.00 0.00 C ATOM 250 C SER A 69 -4.537 -11.345 0.409 1.00 0.00 C ATOM 251 O SER A 69 -5.640 -11.861 0.581 1.00 0.00 O ATOM 252 CB SER A 69 -3.351 -11.069 2.605 1.00 0.00 C ATOM 253 OG SER A 69 -3.719 -9.698 2.482 1.00 0.00 O ATOM 0 H SER A 69 -1.507 -10.804 0.957 1.00 0.00 H new ATOM 0 HA SER A 69 -3.399 -12.855 1.434 1.00 0.00 H new ATOM 0 HB2 SER A 69 -4.050 -11.573 3.273 1.00 0.00 H new ATOM 0 HB3 SER A 69 -2.364 -11.140 3.063 1.00 0.00 H new ATOM 0 HG SER A 69 -3.719 -9.278 3.368 1.00 0.00 H new ATOM 259 N GLU A 70 -4.281 -10.400 -0.484 1.00 0.00 N ATOM 260 CA GLU A 70 -5.327 -9.889 -1.353 1.00 0.00 C ATOM 261 C GLU A 70 -5.395 -10.712 -2.641 1.00 0.00 C ATOM 262 O GLU A 70 -6.300 -10.525 -3.454 1.00 0.00 O ATOM 263 CB GLU A 70 -5.108 -8.406 -1.661 1.00 0.00 C ATOM 264 CG GLU A 70 -5.352 -7.547 -0.419 1.00 0.00 C ATOM 265 CD GLU A 70 -6.850 -7.392 -0.145 1.00 0.00 C ATOM 266 OE1 GLU A 70 -7.485 -6.612 -0.887 1.00 0.00 O ATOM 267 OE2 GLU A 70 -7.326 -8.058 0.800 1.00 0.00 O ATOM 0 H GLU A 70 -3.364 -9.975 -0.624 1.00 0.00 H new ATOM 0 HA GLU A 70 -6.281 -9.982 -0.834 1.00 0.00 H new ATOM 0 HB2 GLU A 70 -4.090 -8.252 -2.020 1.00 0.00 H new ATOM 0 HB3 GLU A 70 -5.779 -8.094 -2.461 1.00 0.00 H new ATOM 0 HG2 GLU A 70 -4.866 -8.003 0.444 1.00 0.00 H new ATOM 0 HG3 GLU A 70 -4.900 -6.565 -0.557 1.00 0.00 H new ATOM 274 N CYS A 71 -4.428 -11.605 -2.787 1.00 0.00 N ATOM 275 CA CYS A 71 -4.367 -12.457 -3.963 1.00 0.00 C ATOM 276 C CYS A 71 -5.723 -13.147 -4.127 1.00 0.00 C ATOM 277 O CYS A 71 -6.137 -13.922 -3.266 1.00 0.00 O ATOM 278 CB CYS A 71 -3.221 -13.466 -3.872 1.00 0.00 C ATOM 279 SG CYS A 71 -3.211 -14.538 -5.355 1.00 0.00 S ATOM 0 H CYS A 71 -3.680 -11.758 -2.111 1.00 0.00 H new ATOM 0 HA CYS A 71 -4.160 -11.850 -4.844 1.00 0.00 H new ATOM 0 HB2 CYS A 71 -2.270 -12.941 -3.786 1.00 0.00 H new ATOM 0 HB3 CYS A 71 -3.332 -14.074 -2.974 1.00 0.00 H new ATOM 284 N LYS A 72 -6.377 -12.840 -5.237 1.00 0.00 N ATOM 285 CA LYS A 72 -7.678 -13.420 -5.525 1.00 0.00 C ATOM 286 C LYS A 72 -7.547 -14.401 -6.692 1.00 0.00 C ATOM 287 O LYS A 72 -8.549 -14.851 -7.245 1.00 0.00 O ATOM 288 CB LYS A 72 -8.715 -12.321 -5.759 1.00 0.00 C ATOM 289 CG LYS A 72 -9.825 -12.382 -4.707 1.00 0.00 C ATOM 290 CD LYS A 72 -11.056 -11.596 -5.163 1.00 0.00 C ATOM 291 CE LYS A 72 -11.209 -10.303 -4.359 1.00 0.00 C ATOM 292 NZ LYS A 72 -12.629 -10.075 -4.009 1.00 0.00 N ATOM 0 H LYS A 72 -6.030 -12.197 -5.948 1.00 0.00 H new ATOM 0 HA LYS A 72 -8.039 -13.989 -4.668 1.00 0.00 H new ATOM 0 HB2 LYS A 72 -8.230 -11.345 -5.725 1.00 0.00 H new ATOM 0 HB3 LYS A 72 -9.146 -12.429 -6.754 1.00 0.00 H new ATOM 0 HG2 LYS A 72 -10.100 -13.421 -4.523 1.00 0.00 H new ATOM 0 HG3 LYS A 72 -9.459 -11.977 -3.763 1.00 0.00 H new ATOM 0 HD2 LYS A 72 -10.969 -11.361 -6.224 1.00 0.00 H new ATOM 0 HD3 LYS A 72 -11.949 -12.210 -5.044 1.00 0.00 H new ATOM 0 HE2 LYS A 72 -10.609 -10.359 -3.451 1.00 0.00 H new ATOM 0 HE3 LYS A 72 -10.831 -9.461 -4.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 -12.715 -9.194 -3.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 -13.193 -10.000 -4.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 -12.978 -10.871 -3.438 1.00 0.00 H new ATOM 306 N SER A 73 -6.302 -14.703 -7.033 1.00 0.00 N ATOM 307 CA SER A 73 -6.028 -15.622 -8.124 1.00 0.00 C ATOM 308 C SER A 73 -6.333 -17.057 -7.690 1.00 0.00 C ATOM 309 O SER A 73 -6.296 -17.371 -6.502 1.00 0.00 O ATOM 310 CB SER A 73 -4.574 -15.506 -8.589 1.00 0.00 C ATOM 311 OG SER A 73 -4.429 -14.580 -9.662 1.00 0.00 O ATOM 0 H SER A 73 -5.473 -14.327 -6.573 1.00 0.00 H new ATOM 0 HA SER A 73 -6.672 -15.359 -8.963 1.00 0.00 H new ATOM 0 HB2 SER A 73 -3.950 -15.192 -7.752 1.00 0.00 H new ATOM 0 HB3 SER A 73 -4.215 -16.486 -8.905 1.00 0.00 H new ATOM 0 HG SER A 73 -3.528 -14.196 -9.643 1.00 0.00 H new ATOM 317 N LYS A 74 -6.629 -17.889 -8.678 1.00 0.00 N ATOM 318 CA LYS A 74 -6.941 -19.284 -8.413 1.00 0.00 C ATOM 319 C LYS A 74 -5.647 -20.044 -8.114 1.00 0.00 C ATOM 320 O LYS A 74 -5.531 -20.698 -7.079 1.00 0.00 O ATOM 321 CB LYS A 74 -7.752 -19.879 -9.565 1.00 0.00 C ATOM 322 CG LYS A 74 -9.164 -19.290 -9.603 1.00 0.00 C ATOM 323 CD LYS A 74 -10.144 -20.257 -10.270 1.00 0.00 C ATOM 324 CE LYS A 74 -10.990 -20.988 -9.226 1.00 0.00 C ATOM 325 NZ LYS A 74 -12.432 -20.783 -9.491 1.00 0.00 N ATOM 0 H LYS A 74 -6.659 -17.624 -9.663 1.00 0.00 H new ATOM 0 HA LYS A 74 -7.573 -19.372 -7.530 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -7.246 -19.682 -10.510 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -7.809 -20.962 -9.453 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -9.498 -19.071 -8.589 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -9.153 -18.345 -10.146 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -10.795 -19.709 -10.951 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -9.594 -20.982 -10.870 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -10.759 -22.053 -9.243 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -10.742 -20.624 -8.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -12.992 -21.286 -8.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -12.651 -19.767 -9.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -12.667 -21.152 -10.434 1.00 0.00 H new ATOM 339 N PHE A 75 -4.706 -19.932 -9.041 1.00 0.00 N ATOM 340 CA PHE A 75 -3.425 -20.601 -8.890 1.00 0.00 C ATOM 341 C PHE A 75 -2.285 -19.585 -8.783 1.00 0.00 C ATOM 342 O PHE A 75 -2.425 -18.442 -9.216 1.00 0.00 O ATOM 343 CB PHE A 75 -3.216 -21.454 -10.142 1.00 0.00 C ATOM 344 CG PHE A 75 -3.853 -22.843 -10.063 1.00 0.00 C ATOM 345 CD1 PHE A 75 -3.244 -23.831 -9.355 1.00 0.00 C ATOM 346 CD2 PHE A 75 -5.030 -23.088 -10.700 1.00 0.00 C ATOM 347 CE1 PHE A 75 -3.836 -25.120 -9.281 1.00 0.00 C ATOM 348 CE2 PHE A 75 -5.622 -24.376 -10.626 1.00 0.00 C ATOM 349 CZ PHE A 75 -5.013 -25.365 -9.918 1.00 0.00 C ATOM 0 H PHE A 75 -4.805 -19.388 -9.898 1.00 0.00 H new ATOM 0 HA PHE A 75 -3.425 -21.204 -7.982 1.00 0.00 H new ATOM 0 HB2 PHE A 75 -3.627 -20.925 -11.002 1.00 0.00 H new ATOM 0 HB3 PHE A 75 -2.146 -21.566 -10.318 1.00 0.00 H new ATOM 0 HD1 PHE A 75 -2.310 -23.636 -8.849 1.00 0.00 H new ATOM 0 HD2 PHE A 75 -5.514 -22.303 -11.262 1.00 0.00 H new ATOM 0 HE1 PHE A 75 -3.352 -25.905 -8.719 1.00 0.00 H new ATOM 0 HE2 PHE A 75 -6.556 -24.571 -11.132 1.00 0.00 H new ATOM 0 HZ PHE A 75 -5.464 -26.345 -9.862 1.00 0.00 H new ATOM 359 N ASP A 76 -1.183 -20.038 -8.205 1.00 0.00 N ATOM 360 CA ASP A 76 -0.021 -19.183 -8.036 1.00 0.00 C ATOM 361 C ASP A 76 1.231 -19.937 -8.490 1.00 0.00 C ATOM 362 O ASP A 76 1.140 -21.060 -8.984 1.00 0.00 O ATOM 363 CB ASP A 76 0.168 -18.794 -6.568 1.00 0.00 C ATOM 364 CG ASP A 76 0.843 -19.856 -5.699 1.00 0.00 C ATOM 365 OD1 ASP A 76 2.015 -20.173 -5.996 1.00 0.00 O ATOM 366 OD2 ASP A 76 0.171 -20.328 -4.756 1.00 0.00 O ATOM 0 H ASP A 76 -1.070 -20.987 -7.848 1.00 0.00 H new ATOM 0 HA ASP A 76 -0.175 -18.283 -8.631 1.00 0.00 H new ATOM 0 HB2 ASP A 76 0.760 -17.880 -6.523 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -0.808 -18.563 -6.141 1.00 0.00 H new ATOM 371 N LYS A 77 2.372 -19.289 -8.305 1.00 0.00 N ATOM 372 CA LYS A 77 3.641 -19.884 -8.689 1.00 0.00 C ATOM 373 C LYS A 77 3.605 -21.385 -8.397 1.00 0.00 C ATOM 374 O LYS A 77 2.922 -21.825 -7.473 1.00 0.00 O ATOM 375 CB LYS A 77 4.802 -19.153 -8.012 1.00 0.00 C ATOM 376 CG LYS A 77 6.054 -19.179 -8.892 1.00 0.00 C ATOM 377 CD LYS A 77 6.792 -17.840 -8.835 1.00 0.00 C ATOM 378 CE LYS A 77 8.039 -17.938 -7.954 1.00 0.00 C ATOM 379 NZ LYS A 77 7.813 -17.261 -6.658 1.00 0.00 N ATOM 0 H LYS A 77 2.444 -18.358 -7.894 1.00 0.00 H new ATOM 0 HA LYS A 77 3.806 -19.772 -9.761 1.00 0.00 H new ATOM 0 HB2 LYS A 77 4.517 -18.121 -7.809 1.00 0.00 H new ATOM 0 HB3 LYS A 77 5.019 -19.619 -7.051 1.00 0.00 H new ATOM 0 HG2 LYS A 77 6.718 -19.978 -8.563 1.00 0.00 H new ATOM 0 HG3 LYS A 77 5.774 -19.401 -9.922 1.00 0.00 H new ATOM 0 HD2 LYS A 77 7.077 -17.535 -9.842 1.00 0.00 H new ATOM 0 HD3 LYS A 77 6.126 -17.070 -8.445 1.00 0.00 H new ATOM 0 HE2 LYS A 77 8.291 -18.985 -7.785 1.00 0.00 H new ATOM 0 HE3 LYS A 77 8.889 -17.484 -8.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 8.669 -17.337 -6.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 7.595 -16.258 -6.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 7.016 -17.712 -6.165 1.00 0.00 H new ATOM 393 N ASP A 78 4.349 -22.131 -9.201 1.00 0.00 N ATOM 394 CA ASP A 78 4.410 -23.574 -9.040 1.00 0.00 C ATOM 395 C ASP A 78 3.011 -24.164 -9.230 1.00 0.00 C ATOM 396 O ASP A 78 2.776 -25.327 -8.908 1.00 0.00 O ATOM 397 CB ASP A 78 4.896 -23.951 -7.639 1.00 0.00 C ATOM 398 CG ASP A 78 4.640 -25.405 -7.236 1.00 0.00 C ATOM 399 OD1 ASP A 78 4.829 -26.278 -8.110 1.00 0.00 O ATOM 400 OD2 ASP A 78 4.261 -25.610 -6.063 1.00 0.00 O ATOM 0 H ASP A 78 4.915 -21.763 -9.966 1.00 0.00 H new ATOM 0 HA ASP A 78 5.106 -23.967 -9.781 1.00 0.00 H new ATOM 0 HB2 ASP A 78 5.967 -23.756 -7.577 1.00 0.00 H new ATOM 0 HB3 ASP A 78 4.410 -23.298 -6.914 1.00 0.00 H new ATOM 405 N GLY A 79 2.120 -23.334 -9.753 1.00 0.00 N ATOM 406 CA GLY A 79 0.751 -23.760 -9.990 1.00 0.00 C ATOM 407 C GLY A 79 0.092 -24.235 -8.693 1.00 0.00 C ATOM 408 O GLY A 79 -0.576 -25.267 -8.675 1.00 0.00 O ATOM 0 H GLY A 79 2.319 -22.370 -10.019 1.00 0.00 H new ATOM 0 HA2 GLY A 79 0.178 -22.935 -10.412 1.00 0.00 H new ATOM 0 HA3 GLY A 79 0.739 -24.565 -10.724 1.00 0.00 H new ATOM 412 N ASN A 80 0.304 -23.458 -7.641 1.00 0.00 N ATOM 413 CA ASN A 80 -0.261 -23.787 -6.343 1.00 0.00 C ATOM 414 C ASN A 80 -1.668 -23.194 -6.239 1.00 0.00 C ATOM 415 O ASN A 80 -1.919 -22.093 -6.728 1.00 0.00 O ATOM 416 CB ASN A 80 0.584 -23.201 -5.210 1.00 0.00 C ATOM 417 CG ASN A 80 1.745 -24.131 -4.855 1.00 0.00 C ATOM 418 OD1 ASN A 80 1.569 -25.200 -4.294 1.00 0.00 O ATOM 419 ND2 ASN A 80 2.939 -23.667 -5.213 1.00 0.00 N ATOM 0 H ASN A 80 0.859 -22.602 -7.661 1.00 0.00 H new ATOM 0 HA ASN A 80 -0.285 -24.873 -6.251 1.00 0.00 H new ATOM 0 HB2 ASN A 80 0.972 -22.227 -5.507 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -0.040 -23.041 -4.331 1.00 0.00 H new ATOM 0 HD21 ASN A 80 3.778 -24.215 -5.021 1.00 0.00 H new ATOM 0 HD22 ASN A 80 3.016 -22.763 -5.680 1.00 0.00 H new ATOM 426 N PRO A 81 -2.572 -23.969 -5.583 1.00 0.00 N ATOM 427 CA PRO A 81 -3.946 -23.532 -5.408 1.00 0.00 C ATOM 428 C PRO A 81 -4.045 -22.448 -4.334 1.00 0.00 C ATOM 429 O PRO A 81 -3.985 -22.743 -3.141 1.00 0.00 O ATOM 430 CB PRO A 81 -4.718 -24.792 -5.053 1.00 0.00 C ATOM 431 CG PRO A 81 -3.679 -25.799 -4.586 1.00 0.00 C ATOM 432 CD PRO A 81 -2.310 -25.278 -4.991 1.00 0.00 C ATOM 0 HA PRO A 81 -4.357 -23.069 -6.305 1.00 0.00 H new ATOM 0 HB2 PRO A 81 -5.450 -24.594 -4.270 1.00 0.00 H new ATOM 0 HB3 PRO A 81 -5.268 -25.169 -5.915 1.00 0.00 H new ATOM 0 HG2 PRO A 81 -3.733 -25.930 -3.505 1.00 0.00 H new ATOM 0 HG3 PRO A 81 -3.864 -26.775 -5.035 1.00 0.00 H new ATOM 0 HD2 PRO A 81 -1.646 -25.198 -4.130 1.00 0.00 H new ATOM 0 HD3 PRO A 81 -1.827 -25.946 -5.704 1.00 0.00 H new ATOM 440 N LEU A 82 -4.194 -21.214 -4.795 1.00 0.00 N ATOM 441 CA LEU A 82 -4.301 -20.084 -3.888 1.00 0.00 C ATOM 442 C LEU A 82 -5.142 -20.487 -2.675 1.00 0.00 C ATOM 443 O LEU A 82 -6.370 -20.496 -2.742 1.00 0.00 O ATOM 444 CB LEU A 82 -4.834 -18.854 -4.625 1.00 0.00 C ATOM 445 CG LEU A 82 -3.782 -17.862 -5.123 1.00 0.00 C ATOM 446 CD1 LEU A 82 -2.717 -17.609 -4.054 1.00 0.00 C ATOM 447 CD2 LEU A 82 -3.167 -18.331 -6.443 1.00 0.00 C ATOM 0 H LEU A 82 -4.243 -20.973 -5.785 1.00 0.00 H new ATOM 0 HA LEU A 82 -3.317 -19.801 -3.514 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -5.419 -19.193 -5.480 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -5.518 -18.325 -3.961 1.00 0.00 H new ATOM 0 HG LEU A 82 -4.276 -16.910 -5.318 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -1.981 -16.900 -4.434 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -3.188 -17.199 -3.161 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -2.222 -18.547 -3.805 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -2.422 -17.608 -6.775 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -2.691 -19.301 -6.298 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -3.949 -18.419 -7.198 1.00 0.00 H new ATOM 459 N PRO A 83 -4.429 -20.819 -1.566 1.00 0.00 N ATOM 460 CA PRO A 83 -5.097 -21.222 -0.340 1.00 0.00 C ATOM 461 C PRO A 83 -5.709 -20.015 0.373 1.00 0.00 C ATOM 462 O PRO A 83 -5.402 -18.871 0.040 1.00 0.00 O ATOM 463 CB PRO A 83 -4.024 -21.916 0.483 1.00 0.00 C ATOM 464 CG PRO A 83 -2.695 -21.470 -0.104 1.00 0.00 C ATOM 465 CD PRO A 83 -2.974 -20.820 -1.449 1.00 0.00 C ATOM 0 HA PRO A 83 -5.938 -21.892 -0.520 1.00 0.00 H new ATOM 0 HB2 PRO A 83 -4.099 -21.640 1.535 1.00 0.00 H new ATOM 0 HB3 PRO A 83 -4.131 -22.999 0.430 1.00 0.00 H new ATOM 0 HG2 PRO A 83 -2.199 -20.766 0.565 1.00 0.00 H new ATOM 0 HG3 PRO A 83 -2.025 -22.322 -0.223 1.00 0.00 H new ATOM 0 HD2 PRO A 83 -2.573 -19.807 -1.490 1.00 0.00 H new ATOM 0 HD3 PRO A 83 -2.512 -21.379 -2.262 1.00 0.00 H new ATOM 473 N PRO A 84 -6.587 -20.318 1.367 1.00 0.00 N ATOM 474 CA PRO A 84 -7.245 -19.272 2.130 1.00 0.00 C ATOM 475 C PRO A 84 -6.280 -18.633 3.131 1.00 0.00 C ATOM 476 O PRO A 84 -6.423 -18.814 4.339 1.00 0.00 O ATOM 477 CB PRO A 84 -8.427 -19.955 2.798 1.00 0.00 C ATOM 478 CG PRO A 84 -8.122 -21.444 2.762 1.00 0.00 C ATOM 479 CD PRO A 84 -6.975 -21.661 1.789 1.00 0.00 C ATOM 0 HA PRO A 84 -7.582 -18.445 1.505 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -8.551 -19.606 3.823 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -9.355 -19.733 2.271 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -7.853 -21.803 3.755 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -9.001 -22.006 2.447 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -6.144 -22.182 2.266 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -7.286 -22.269 0.939 1.00 0.00 H new TER 487 PRO A 84 HETATM 488 ZN ZN A 171 -1.860 -13.175 -6.627 1.00 0.00 ZN