USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 210 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 58 CYS SG : rot 158:sc= -0.454 USER MOD Set 1.2: A 61 CYS SG : rot -63:sc= 0.559 USER MOD Set 1.3: A 66 HIS : no HE2:sc= -4.8! K(o=-7.9!,f=-9.7) USER MOD Set 1.4: A 71 CYS SG : rot 160:sc= -3.18 USER MOD Set 1.5: A 73 SER OG : rot 180:sc= 0 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=-0.00662 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+ -176:sc= 0 (180deg=-0.0099) 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= -1.83! X(o=-1.8!,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 36 N LEU A 57 5.296 -7.838 -4.220 1.00 0.00 N ATOM 37 CA LEU A 57 5.121 -9.242 -4.548 1.00 0.00 C ATOM 38 C LEU A 57 3.981 -9.820 -3.707 1.00 0.00 C ATOM 39 O LEU A 57 4.129 -10.012 -2.501 1.00 0.00 O ATOM 40 CB LEU A 57 6.443 -9.997 -4.392 1.00 0.00 C ATOM 41 CG LEU A 57 6.512 -11.372 -5.060 1.00 0.00 C ATOM 42 CD1 LEU A 57 5.663 -11.408 -6.332 1.00 0.00 C ATOM 43 CD2 LEU A 57 7.963 -11.779 -5.328 1.00 0.00 C ATOM 0 HA LEU A 57 4.836 -9.356 -5.594 1.00 0.00 H new ATOM 0 HB2 LEU A 57 7.243 -9.377 -4.798 1.00 0.00 H new ATOM 0 HB3 LEU A 57 6.644 -10.121 -3.328 1.00 0.00 H new ATOM 0 HG LEU A 57 6.092 -12.107 -4.373 1.00 0.00 H new ATOM 0 HD11 LEU A 57 5.730 -12.396 -6.786 1.00 0.00 H new ATOM 0 HD12 LEU A 57 4.624 -11.193 -6.082 1.00 0.00 H new ATOM 0 HD13 LEU A 57 6.029 -10.660 -7.035 1.00 0.00 H new ATOM 0 HD21 LEU A 57 7.984 -12.760 -5.803 1.00 0.00 H new ATOM 0 HD22 LEU A 57 8.431 -11.047 -5.986 1.00 0.00 H new ATOM 0 HD23 LEU A 57 8.509 -11.821 -4.386 1.00 0.00 H new ATOM 55 N CYS A 58 2.867 -10.080 -4.377 1.00 0.00 N ATOM 56 CA CYS A 58 1.702 -10.631 -3.706 1.00 0.00 C ATOM 57 C CYS A 58 2.174 -11.723 -2.744 1.00 0.00 C ATOM 58 O CYS A 58 2.473 -12.840 -3.165 1.00 0.00 O ATOM 59 CB CYS A 58 0.671 -11.158 -4.706 1.00 0.00 C ATOM 60 SG CYS A 58 -0.800 -11.785 -3.816 1.00 0.00 S ATOM 0 H CYS A 58 2.747 -9.919 -5.377 1.00 0.00 H new ATOM 0 HA CYS A 58 1.197 -9.846 -3.143 1.00 0.00 H new ATOM 0 HB2 CYS A 58 0.379 -10.364 -5.393 1.00 0.00 H new ATOM 0 HB3 CYS A 58 1.109 -11.954 -5.307 1.00 0.00 H new ATOM 0 HG CYS A 58 -1.822 -11.793 -4.619 1.00 0.00 H new ATOM 65 N PRO A 59 2.226 -11.353 -1.436 1.00 0.00 N ATOM 66 CA PRO A 59 2.656 -12.288 -0.411 1.00 0.00 C ATOM 67 C PRO A 59 1.562 -13.315 -0.112 1.00 0.00 C ATOM 68 O PRO A 59 1.731 -14.173 0.754 1.00 0.00 O ATOM 69 CB PRO A 59 3.003 -11.423 0.790 1.00 0.00 C ATOM 70 CG PRO A 59 2.318 -10.088 0.553 1.00 0.00 C ATOM 71 CD PRO A 59 1.880 -10.040 -0.901 1.00 0.00 C ATOM 0 HA PRO A 59 3.516 -12.883 -0.718 1.00 0.00 H new ATOM 0 HB2 PRO A 59 2.655 -11.882 1.715 1.00 0.00 H new ATOM 0 HB3 PRO A 59 4.082 -11.298 0.882 1.00 0.00 H new ATOM 0 HG2 PRO A 59 1.459 -9.977 1.214 1.00 0.00 H new ATOM 0 HG3 PRO A 59 2.998 -9.265 0.774 1.00 0.00 H new ATOM 0 HD2 PRO A 59 0.811 -9.847 -0.986 1.00 0.00 H new ATOM 0 HD3 PRO A 59 2.392 -9.244 -1.443 1.00 0.00 H new ATOM 79 N ARG A 60 0.466 -13.195 -0.845 1.00 0.00 N ATOM 80 CA ARG A 60 -0.656 -14.102 -0.670 1.00 0.00 C ATOM 81 C ARG A 60 -0.468 -15.351 -1.533 1.00 0.00 C ATOM 82 O ARG A 60 -0.306 -16.453 -1.010 1.00 0.00 O ATOM 83 CB ARG A 60 -1.976 -13.425 -1.044 1.00 0.00 C ATOM 84 CG ARG A 60 -2.849 -13.205 0.193 1.00 0.00 C ATOM 85 CD ARG A 60 -4.058 -14.143 0.183 1.00 0.00 C ATOM 86 NE ARG A 60 -4.173 -14.834 1.487 1.00 0.00 N ATOM 87 CZ ARG A 60 -4.953 -15.901 1.706 1.00 0.00 C ATOM 88 NH1 ARG A 60 -5.693 -16.406 0.709 1.00 0.00 N ATOM 89 NH2 ARG A 60 -4.994 -16.464 2.921 1.00 0.00 N ATOM 0 H ARG A 60 0.330 -12.483 -1.562 1.00 0.00 H new ATOM 0 HA ARG A 60 -0.692 -14.385 0.382 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -1.774 -12.468 -1.526 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -2.512 -14.040 -1.767 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -2.259 -13.375 1.094 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -3.188 -12.169 0.224 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -4.967 -13.576 -0.019 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -3.954 -14.875 -0.618 1.00 0.00 H new ATOM 0 HE ARG A 60 -3.624 -14.475 2.268 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -5.662 -15.978 -0.216 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -6.287 -17.218 0.876 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -4.431 -16.080 3.680 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -5.588 -17.276 3.087 1.00 0.00 H new ATOM 103 N CYS A 61 -0.496 -15.138 -2.840 1.00 0.00 N ATOM 104 CA CYS A 61 -0.331 -16.233 -3.781 1.00 0.00 C ATOM 105 C CYS A 61 1.164 -16.413 -4.051 1.00 0.00 C ATOM 106 O CYS A 61 1.640 -17.537 -4.199 1.00 0.00 O ATOM 107 CB CYS A 61 -1.119 -15.994 -5.071 1.00 0.00 C ATOM 108 SG CYS A 61 -0.384 -14.604 -6.006 1.00 0.00 S ATOM 0 H CYS A 61 -0.631 -14.223 -3.270 1.00 0.00 H new ATOM 0 HA CYS A 61 -0.735 -17.150 -3.351 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -1.114 -16.897 -5.682 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -2.160 -15.774 -4.835 1.00 0.00 H new ATOM 0 HG CYS A 61 -0.478 -13.513 -5.306 1.00 0.00 H new ATOM 113 N LYS A 62 1.862 -15.289 -4.107 1.00 0.00 N ATOM 114 CA LYS A 62 3.294 -15.308 -4.357 1.00 0.00 C ATOM 115 C LYS A 62 3.553 -15.836 -5.769 1.00 0.00 C ATOM 116 O LYS A 62 4.411 -16.696 -5.967 1.00 0.00 O ATOM 117 CB LYS A 62 4.017 -16.097 -3.263 1.00 0.00 C ATOM 118 CG LYS A 62 5.163 -15.278 -2.664 1.00 0.00 C ATOM 119 CD LYS A 62 4.807 -14.781 -1.262 1.00 0.00 C ATOM 120 CE LYS A 62 5.414 -15.688 -0.188 1.00 0.00 C ATOM 121 NZ LYS A 62 6.669 -15.104 0.334 1.00 0.00 N ATOM 0 H LYS A 62 1.463 -14.358 -3.984 1.00 0.00 H new ATOM 0 HA LYS A 62 3.703 -14.298 -4.314 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.311 -16.369 -2.479 1.00 0.00 H new ATOM 0 HB3 LYS A 62 4.407 -17.027 -3.677 1.00 0.00 H new ATOM 0 HG2 LYS A 62 6.066 -15.887 -2.619 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.384 -14.428 -3.310 1.00 0.00 H new ATOM 0 HD2 LYS A 62 5.170 -13.762 -1.130 1.00 0.00 H new ATOM 0 HD3 LYS A 62 3.723 -14.750 -1.147 1.00 0.00 H new ATOM 0 HE2 LYS A 62 4.703 -15.824 0.627 1.00 0.00 H new ATOM 0 HE3 LYS A 62 5.612 -16.675 -0.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 7.068 -15.731 1.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 7.352 -14.997 -0.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 6.471 -14.172 0.751 1.00 0.00 H new ATOM 135 N LYS A 63 2.797 -15.299 -6.715 1.00 0.00 N ATOM 136 CA LYS A 63 2.935 -15.704 -8.104 1.00 0.00 C ATOM 137 C LYS A 63 2.846 -14.469 -9.002 1.00 0.00 C ATOM 138 O LYS A 63 2.680 -14.591 -10.215 1.00 0.00 O ATOM 139 CB LYS A 63 1.914 -16.790 -8.448 1.00 0.00 C ATOM 140 CG LYS A 63 2.467 -18.182 -8.135 1.00 0.00 C ATOM 141 CD LYS A 63 1.334 -19.192 -7.944 1.00 0.00 C ATOM 142 CE LYS A 63 1.497 -19.956 -6.628 1.00 0.00 C ATOM 143 NZ LYS A 63 1.348 -21.411 -6.852 1.00 0.00 N ATOM 0 H LYS A 63 2.087 -14.587 -6.547 1.00 0.00 H new ATOM 0 HA LYS A 63 3.914 -16.153 -8.275 1.00 0.00 H new ATOM 0 HB2 LYS A 63 0.997 -16.624 -7.883 1.00 0.00 H new ATOM 0 HB3 LYS A 63 1.653 -16.727 -9.505 1.00 0.00 H new ATOM 0 HG2 LYS A 63 3.118 -18.509 -8.946 1.00 0.00 H new ATOM 0 HG3 LYS A 63 3.078 -18.140 -7.233 1.00 0.00 H new ATOM 0 HD2 LYS A 63 0.375 -18.674 -7.952 1.00 0.00 H new ATOM 0 HD3 LYS A 63 1.324 -19.894 -8.778 1.00 0.00 H new ATOM 0 HE2 LYS A 63 2.476 -19.747 -6.198 1.00 0.00 H new ATOM 0 HE3 LYS A 63 0.753 -19.615 -5.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 1.461 -21.915 -5.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 0.404 -21.607 -7.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 2.074 -21.735 -7.523 1.00 0.00 H new ATOM 157 N GLY A 64 2.960 -13.309 -8.373 1.00 0.00 N ATOM 158 CA GLY A 64 2.895 -12.053 -9.101 1.00 0.00 C ATOM 159 C GLY A 64 2.800 -10.867 -8.139 1.00 0.00 C ATOM 160 O GLY A 64 2.373 -11.022 -6.997 1.00 0.00 O ATOM 0 H GLY A 64 3.097 -13.212 -7.367 1.00 0.00 H new ATOM 0 HA2 GLY A 64 3.779 -11.946 -9.729 1.00 0.00 H new ATOM 0 HA3 GLY A 64 2.031 -12.058 -9.765 1.00 0.00 H new ATOM 164 N TYR A 65 3.207 -9.708 -8.638 1.00 0.00 N ATOM 165 CA TYR A 65 3.173 -8.496 -7.838 1.00 0.00 C ATOM 166 C TYR A 65 1.810 -7.809 -7.940 1.00 0.00 C ATOM 167 O TYR A 65 1.359 -7.476 -9.035 1.00 0.00 O ATOM 168 CB TYR A 65 4.242 -7.573 -8.426 1.00 0.00 C ATOM 169 CG TYR A 65 5.677 -8.001 -8.110 1.00 0.00 C ATOM 170 CD1 TYR A 65 6.253 -9.046 -8.803 1.00 0.00 C ATOM 171 CD2 TYR A 65 6.394 -7.341 -7.134 1.00 0.00 C ATOM 172 CE1 TYR A 65 7.603 -9.449 -8.506 1.00 0.00 C ATOM 173 CE2 TYR A 65 7.745 -7.744 -6.837 1.00 0.00 C ATOM 174 CZ TYR A 65 8.282 -8.778 -7.537 1.00 0.00 C ATOM 175 OH TYR A 65 9.558 -9.159 -7.257 1.00 0.00 O ATOM 0 H TYR A 65 3.562 -9.583 -9.586 1.00 0.00 H new ATOM 0 HA TYR A 65 3.350 -8.725 -6.787 1.00 0.00 H new ATOM 0 HB2 TYR A 65 4.116 -7.531 -9.508 1.00 0.00 H new ATOM 0 HB3 TYR A 65 4.083 -6.563 -8.048 1.00 0.00 H new ATOM 0 HD1 TYR A 65 5.691 -9.561 -9.568 1.00 0.00 H new ATOM 0 HD2 TYR A 65 5.943 -6.523 -6.593 1.00 0.00 H new ATOM 0 HE1 TYR A 65 8.066 -10.265 -9.040 1.00 0.00 H new ATOM 0 HE2 TYR A 65 8.318 -7.236 -6.075 1.00 0.00 H new ATOM 0 HH TYR A 65 9.920 -8.591 -6.545 1.00 0.00 H new ATOM 185 N HIS A 66 1.192 -7.617 -6.784 1.00 0.00 N ATOM 186 CA HIS A 66 -0.111 -6.976 -6.729 1.00 0.00 C ATOM 187 C HIS A 66 -0.611 -6.951 -5.284 1.00 0.00 C ATOM 188 O HIS A 66 -0.012 -7.570 -4.405 1.00 0.00 O ATOM 189 CB HIS A 66 -1.093 -7.658 -7.684 1.00 0.00 C ATOM 190 CG HIS A 66 -1.154 -9.160 -7.532 1.00 0.00 C ATOM 191 ND1 HIS A 66 -0.618 -10.030 -8.466 1.00 0.00 N ATOM 192 CD2 HIS A 66 -1.692 -9.935 -6.547 1.00 0.00 C ATOM 193 CE1 HIS A 66 -0.830 -11.270 -8.051 1.00 0.00 C ATOM 194 NE2 HIS A 66 -1.496 -11.209 -6.863 1.00 0.00 N ATOM 0 H HIS A 66 1.569 -7.894 -5.878 1.00 0.00 H new ATOM 0 HA HIS A 66 -0.025 -5.943 -7.065 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -2.089 -7.246 -7.521 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -0.813 -7.418 -8.710 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -0.141 -9.762 -9.327 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -2.192 -9.573 -5.661 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -0.528 -12.171 -8.564 1.00 0.00 H new ATOM 202 N TRP A 67 -1.703 -6.228 -5.081 1.00 0.00 N ATOM 203 CA TRP A 67 -2.290 -6.114 -3.757 1.00 0.00 C ATOM 204 C TRP A 67 -3.085 -7.392 -3.481 1.00 0.00 C ATOM 205 O TRP A 67 -3.610 -8.012 -4.404 1.00 0.00 O ATOM 206 CB TRP A 67 -3.136 -4.845 -3.640 1.00 0.00 C ATOM 207 CG TRP A 67 -2.318 -3.566 -3.457 1.00 0.00 C ATOM 208 CD1 TRP A 67 -1.690 -2.846 -4.398 1.00 0.00 C ATOM 209 CD2 TRP A 67 -2.063 -2.878 -2.214 1.00 0.00 C ATOM 210 NE1 TRP A 67 -1.052 -1.750 -3.854 1.00 0.00 N ATOM 211 CE2 TRP A 67 -1.286 -1.771 -2.484 1.00 0.00 C ATOM 212 CE3 TRP A 67 -2.475 -3.183 -0.905 1.00 0.00 C ATOM 213 CZ2 TRP A 67 -0.853 -0.878 -1.496 1.00 0.00 C ATOM 214 CZ3 TRP A 67 -2.035 -2.281 0.071 1.00 0.00 C ATOM 215 CH2 TRP A 67 -1.252 -1.161 -0.184 1.00 0.00 C ATOM 0 H TRP A 67 -2.196 -5.715 -5.812 1.00 0.00 H new ATOM 0 HA TRP A 67 -1.514 -6.016 -2.998 1.00 0.00 H new ATOM 0 HB2 TRP A 67 -3.750 -4.746 -4.535 1.00 0.00 H new ATOM 0 HB3 TRP A 67 -3.818 -4.952 -2.796 1.00 0.00 H new ATOM 0 HD1 TRP A 67 -1.684 -3.093 -5.449 1.00 0.00 H new ATOM 0 HE1 TRP A 67 -0.509 -1.053 -4.363 1.00 0.00 H new ATOM 0 HE3 TRP A 67 -3.083 -4.045 -0.671 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 -0.244 -0.018 -1.733 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 -2.324 -2.469 1.094 1.00 0.00 H new ATOM 0 HH2 TRP A 67 -0.953 -0.512 0.626 1.00 0.00 H new ATOM 226 N LYS A 68 -3.150 -7.746 -2.206 1.00 0.00 N ATOM 227 CA LYS A 68 -3.873 -8.939 -1.796 1.00 0.00 C ATOM 228 C LYS A 68 -5.295 -8.886 -2.358 1.00 0.00 C ATOM 229 O LYS A 68 -5.759 -9.845 -2.973 1.00 0.00 O ATOM 230 CB LYS A 68 -3.818 -9.103 -0.276 1.00 0.00 C ATOM 231 CG LYS A 68 -4.481 -7.917 0.428 1.00 0.00 C ATOM 232 CD LYS A 68 -4.340 -8.033 1.947 1.00 0.00 C ATOM 233 CE LYS A 68 -5.427 -7.226 2.661 1.00 0.00 C ATOM 234 NZ LYS A 68 -6.415 -8.131 3.289 1.00 0.00 N ATOM 0 H LYS A 68 -2.714 -7.228 -1.443 1.00 0.00 H new ATOM 0 HA LYS A 68 -3.400 -9.831 -2.207 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -4.319 -10.027 0.012 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -2.780 -9.188 0.047 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -4.027 -6.987 0.087 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -5.536 -7.874 0.159 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -4.405 -9.080 2.243 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -3.357 -7.676 2.253 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -4.975 -6.588 3.420 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -5.927 -6.569 1.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -7.146 -7.568 3.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -6.859 -8.722 2.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -5.936 -8.740 3.983 1.00 0.00 H new ATOM 248 N SER A 69 -5.946 -7.755 -2.128 1.00 0.00 N ATOM 249 CA SER A 69 -7.306 -7.565 -2.603 1.00 0.00 C ATOM 250 C SER A 69 -7.318 -7.474 -4.131 1.00 0.00 C ATOM 251 O SER A 69 -8.360 -7.655 -4.759 1.00 0.00 O ATOM 252 CB SER A 69 -7.932 -6.310 -1.992 1.00 0.00 C ATOM 253 OG SER A 69 -9.334 -6.239 -2.239 1.00 0.00 O ATOM 0 H SER A 69 -5.557 -6.961 -1.619 1.00 0.00 H new ATOM 0 HA SER A 69 -7.901 -8.424 -2.291 1.00 0.00 H new ATOM 0 HB2 SER A 69 -7.752 -6.302 -0.917 1.00 0.00 H new ATOM 0 HB3 SER A 69 -7.446 -5.425 -2.403 1.00 0.00 H new ATOM 0 HG SER A 69 -9.697 -5.425 -1.832 1.00 0.00 H new ATOM 259 N GLU A 70 -6.148 -7.192 -4.684 1.00 0.00 N ATOM 260 CA GLU A 70 -6.011 -7.075 -6.126 1.00 0.00 C ATOM 261 C GLU A 70 -5.592 -8.417 -6.730 1.00 0.00 C ATOM 262 O GLU A 70 -5.520 -8.557 -7.950 1.00 0.00 O ATOM 263 CB GLU A 70 -5.015 -5.974 -6.494 1.00 0.00 C ATOM 264 CG GLU A 70 -5.585 -4.590 -6.176 1.00 0.00 C ATOM 265 CD GLU A 70 -6.511 -4.108 -7.295 1.00 0.00 C ATOM 266 OE1 GLU A 70 -7.309 -4.944 -7.771 1.00 0.00 O ATOM 267 OE2 GLU A 70 -6.399 -2.914 -7.649 1.00 0.00 O ATOM 0 H GLU A 70 -5.286 -7.041 -4.160 1.00 0.00 H new ATOM 0 HA GLU A 70 -6.980 -6.798 -6.542 1.00 0.00 H new ATOM 0 HB2 GLU A 70 -4.084 -6.123 -5.946 1.00 0.00 H new ATOM 0 HB3 GLU A 70 -4.774 -6.037 -7.555 1.00 0.00 H new ATOM 0 HG2 GLU A 70 -6.134 -4.626 -5.235 1.00 0.00 H new ATOM 0 HG3 GLU A 70 -4.770 -3.879 -6.042 1.00 0.00 H new ATOM 274 N CYS A 71 -5.328 -9.370 -5.849 1.00 0.00 N ATOM 275 CA CYS A 71 -4.919 -10.696 -6.280 1.00 0.00 C ATOM 276 C CYS A 71 -5.973 -11.232 -7.251 1.00 0.00 C ATOM 277 O CYS A 71 -7.126 -11.432 -6.872 1.00 0.00 O ATOM 278 CB CYS A 71 -4.705 -11.636 -5.092 1.00 0.00 C ATOM 279 SG CYS A 71 -4.180 -13.286 -5.687 1.00 0.00 S ATOM 0 H CYS A 71 -5.389 -9.250 -4.838 1.00 0.00 H new ATOM 0 HA CYS A 71 -3.957 -10.636 -6.788 1.00 0.00 H new ATOM 0 HB2 CYS A 71 -3.949 -11.224 -4.423 1.00 0.00 H new ATOM 0 HB3 CYS A 71 -5.626 -11.724 -4.516 1.00 0.00 H new ATOM 0 HG CYS A 71 -3.601 -13.932 -4.719 1.00 0.00 H new ATOM 284 N LYS A 72 -5.540 -11.449 -8.484 1.00 0.00 N ATOM 285 CA LYS A 72 -6.432 -11.958 -9.511 1.00 0.00 C ATOM 286 C LYS A 72 -6.090 -13.421 -9.799 1.00 0.00 C ATOM 287 O LYS A 72 -6.593 -14.003 -10.759 1.00 0.00 O ATOM 288 CB LYS A 72 -6.389 -11.062 -10.750 1.00 0.00 C ATOM 289 CG LYS A 72 -7.467 -9.977 -10.680 1.00 0.00 C ATOM 290 CD LYS A 72 -7.235 -8.904 -11.745 1.00 0.00 C ATOM 291 CE LYS A 72 -7.207 -7.508 -11.120 1.00 0.00 C ATOM 292 NZ LYS A 72 -8.546 -7.145 -10.603 1.00 0.00 N ATOM 0 H LYS A 72 -4.583 -11.282 -8.795 1.00 0.00 H new ATOM 0 HA LYS A 72 -7.465 -11.934 -9.164 1.00 0.00 H new ATOM 0 HB2 LYS A 72 -5.406 -10.598 -10.834 1.00 0.00 H new ATOM 0 HB3 LYS A 72 -6.534 -11.666 -11.645 1.00 0.00 H new ATOM 0 HG2 LYS A 72 -8.450 -10.427 -10.820 1.00 0.00 H new ATOM 0 HG3 LYS A 72 -7.464 -9.519 -9.691 1.00 0.00 H new ATOM 0 HD2 LYS A 72 -6.293 -9.095 -12.259 1.00 0.00 H new ATOM 0 HD3 LYS A 72 -8.024 -8.955 -12.495 1.00 0.00 H new ATOM 0 HE2 LYS A 72 -6.478 -7.480 -10.310 1.00 0.00 H new ATOM 0 HE3 LYS A 72 -6.887 -6.777 -11.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 -8.527 -6.169 -10.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 -9.245 -7.218 -11.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 -8.808 -7.793 -9.833 1.00 0.00 H new ATOM 306 N SER A 73 -5.236 -13.974 -8.950 1.00 0.00 N ATOM 307 CA SER A 73 -4.820 -15.358 -9.101 1.00 0.00 C ATOM 308 C SER A 73 -5.959 -16.294 -8.690 1.00 0.00 C ATOM 309 O SER A 73 -6.791 -15.937 -7.857 1.00 0.00 O ATOM 310 CB SER A 73 -3.568 -15.651 -8.272 1.00 0.00 C ATOM 311 OG SER A 73 -2.434 -15.913 -9.094 1.00 0.00 O ATOM 0 H SER A 73 -4.821 -13.488 -8.155 1.00 0.00 H new ATOM 0 HA SER A 73 -4.577 -15.529 -10.150 1.00 0.00 H new ATOM 0 HB2 SER A 73 -3.356 -14.802 -7.622 1.00 0.00 H new ATOM 0 HB3 SER A 73 -3.753 -16.509 -7.626 1.00 0.00 H new ATOM 0 HG SER A 73 -1.655 -16.094 -8.528 1.00 0.00 H new ATOM 317 N LYS A 74 -5.959 -17.474 -9.293 1.00 0.00 N ATOM 318 CA LYS A 74 -6.981 -18.464 -9.000 1.00 0.00 C ATOM 319 C LYS A 74 -6.716 -19.072 -7.622 1.00 0.00 C ATOM 320 O LYS A 74 -7.637 -19.231 -6.822 1.00 0.00 O ATOM 321 CB LYS A 74 -7.063 -19.499 -10.124 1.00 0.00 C ATOM 322 CG LYS A 74 -5.780 -20.330 -10.197 1.00 0.00 C ATOM 323 CD LYS A 74 -5.648 -21.016 -11.559 1.00 0.00 C ATOM 324 CE LYS A 74 -4.212 -21.486 -11.799 1.00 0.00 C ATOM 325 NZ LYS A 74 -3.767 -21.116 -13.161 1.00 0.00 N ATOM 0 H LYS A 74 -5.267 -17.766 -9.983 1.00 0.00 H new ATOM 0 HA LYS A 74 -7.964 -17.995 -8.958 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -7.917 -20.155 -9.957 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -7.229 -18.995 -11.076 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -4.916 -19.688 -10.024 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -5.783 -21.080 -9.406 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -6.326 -21.868 -11.608 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -5.945 -20.326 -12.348 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -3.548 -21.039 -11.059 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -4.150 -22.567 -11.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -2.790 -21.442 -13.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -4.391 -21.563 -13.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -3.807 -20.083 -13.270 1.00 0.00 H new ATOM 339 N PHE A 75 -5.453 -19.396 -7.386 1.00 0.00 N ATOM 340 CA PHE A 75 -5.055 -19.984 -6.118 1.00 0.00 C ATOM 341 C PHE A 75 -3.932 -19.174 -5.468 1.00 0.00 C ATOM 342 O PHE A 75 -3.326 -18.318 -6.110 1.00 0.00 O ATOM 343 CB PHE A 75 -4.543 -21.394 -6.420 1.00 0.00 C ATOM 344 CG PHE A 75 -5.640 -22.381 -6.824 1.00 0.00 C ATOM 345 CD1 PHE A 75 -6.675 -22.632 -5.977 1.00 0.00 C ATOM 346 CD2 PHE A 75 -5.581 -23.007 -8.030 1.00 0.00 C ATOM 347 CE1 PHE A 75 -7.693 -23.548 -6.352 1.00 0.00 C ATOM 348 CE2 PHE A 75 -6.599 -23.923 -8.405 1.00 0.00 C ATOM 349 CZ PHE A 75 -7.633 -24.174 -7.558 1.00 0.00 C ATOM 0 H PHE A 75 -4.692 -19.262 -8.052 1.00 0.00 H new ATOM 0 HA PHE A 75 -5.901 -19.998 -5.431 1.00 0.00 H new ATOM 0 HB2 PHE A 75 -3.806 -21.338 -7.221 1.00 0.00 H new ATOM 0 HB3 PHE A 75 -4.028 -21.779 -5.540 1.00 0.00 H new ATOM 0 HD1 PHE A 75 -6.722 -22.134 -5.020 1.00 0.00 H new ATOM 0 HD2 PHE A 75 -4.760 -22.807 -8.702 1.00 0.00 H new ATOM 0 HE1 PHE A 75 -8.515 -23.748 -5.680 1.00 0.00 H new ATOM 0 HE2 PHE A 75 -6.552 -24.420 -9.363 1.00 0.00 H new ATOM 0 HZ PHE A 75 -8.407 -24.871 -7.843 1.00 0.00 H new ATOM 359 N ASP A 76 -3.687 -19.474 -4.201 1.00 0.00 N ATOM 360 CA ASP A 76 -2.647 -18.785 -3.456 1.00 0.00 C ATOM 361 C ASP A 76 -1.883 -19.797 -2.600 1.00 0.00 C ATOM 362 O ASP A 76 -2.143 -20.998 -2.671 1.00 0.00 O ATOM 363 CB ASP A 76 -3.244 -17.731 -2.522 1.00 0.00 C ATOM 364 CG ASP A 76 -3.800 -18.276 -1.204 1.00 0.00 C ATOM 365 OD1 ASP A 76 -2.986 -18.823 -0.428 1.00 0.00 O ATOM 366 OD2 ASP A 76 -5.025 -18.132 -1.002 1.00 0.00 O ATOM 0 H ASP A 76 -4.191 -20.185 -3.671 1.00 0.00 H new ATOM 0 HA ASP A 76 -1.986 -18.298 -4.173 1.00 0.00 H new ATOM 0 HB2 ASP A 76 -2.477 -16.990 -2.297 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -4.044 -17.211 -3.049 1.00 0.00 H new ATOM 371 N LYS A 77 -0.956 -19.276 -1.810 1.00 0.00 N ATOM 372 CA LYS A 77 -0.152 -20.119 -0.941 1.00 0.00 C ATOM 373 C LYS A 77 -1.021 -21.253 -0.393 1.00 0.00 C ATOM 374 O LYS A 77 -2.230 -21.092 -0.232 1.00 0.00 O ATOM 375 CB LYS A 77 0.521 -19.280 0.147 1.00 0.00 C ATOM 376 CG LYS A 77 -0.505 -18.774 1.163 1.00 0.00 C ATOM 377 CD LYS A 77 0.187 -18.121 2.362 1.00 0.00 C ATOM 378 CE LYS A 77 -0.711 -18.159 3.600 1.00 0.00 C ATOM 379 NZ LYS A 77 -1.695 -17.055 3.560 1.00 0.00 N ATOM 0 H LYS A 77 -0.743 -18.280 -1.753 1.00 0.00 H new ATOM 0 HA LYS A 77 0.660 -20.581 -1.503 1.00 0.00 H new ATOM 0 HB2 LYS A 77 1.278 -19.877 0.656 1.00 0.00 H new ATOM 0 HB3 LYS A 77 1.036 -18.434 -0.308 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -1.170 -18.054 0.686 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -1.125 -19.604 1.504 1.00 0.00 H new ATOM 0 HD2 LYS A 77 1.124 -18.638 2.572 1.00 0.00 H new ATOM 0 HD3 LYS A 77 0.439 -17.088 2.123 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -1.231 -19.116 3.650 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -0.102 -18.079 4.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -2.297 -17.095 4.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -1.194 -16.144 3.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -2.287 -17.148 2.710 1.00 0.00 H new ATOM 393 N ASP A 78 -0.371 -22.375 -0.121 1.00 0.00 N ATOM 394 CA ASP A 78 -1.068 -23.536 0.406 1.00 0.00 C ATOM 395 C ASP A 78 -2.122 -23.994 -0.605 1.00 0.00 C ATOM 396 O ASP A 78 -2.987 -24.805 -0.280 1.00 0.00 O ATOM 397 CB ASP A 78 -1.784 -23.201 1.716 1.00 0.00 C ATOM 398 CG ASP A 78 -2.847 -24.212 2.149 1.00 0.00 C ATOM 399 OD1 ASP A 78 -2.569 -25.423 2.010 1.00 0.00 O ATOM 400 OD2 ASP A 78 -3.914 -23.751 2.609 1.00 0.00 O ATOM 0 H ASP A 78 0.632 -22.505 -0.256 1.00 0.00 H new ATOM 0 HA ASP A 78 -0.331 -24.318 0.588 1.00 0.00 H new ATOM 0 HB2 ASP A 78 -1.040 -23.117 2.508 1.00 0.00 H new ATOM 0 HB3 ASP A 78 -2.254 -22.223 1.616 1.00 0.00 H new ATOM 405 N GLY A 79 -2.015 -23.454 -1.810 1.00 0.00 N ATOM 406 CA GLY A 79 -2.948 -23.797 -2.870 1.00 0.00 C ATOM 407 C GLY A 79 -4.387 -23.479 -2.458 1.00 0.00 C ATOM 408 O GLY A 79 -5.296 -24.269 -2.705 1.00 0.00 O ATOM 0 H GLY A 79 -1.296 -22.781 -2.076 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -2.695 -23.245 -3.775 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -2.860 -24.857 -3.108 1.00 0.00 H new ATOM 412 N ASN A 80 -4.548 -22.320 -1.836 1.00 0.00 N ATOM 413 CA ASN A 80 -5.861 -21.888 -1.387 1.00 0.00 C ATOM 414 C ASN A 80 -6.592 -21.206 -2.545 1.00 0.00 C ATOM 415 O ASN A 80 -5.971 -20.531 -3.365 1.00 0.00 O ATOM 416 CB ASN A 80 -5.747 -20.881 -0.241 1.00 0.00 C ATOM 417 CG ASN A 80 -5.619 -21.595 1.106 1.00 0.00 C ATOM 418 OD1 ASN A 80 -6.553 -22.196 1.610 1.00 0.00 O ATOM 419 ND2 ASN A 80 -4.413 -21.495 1.658 1.00 0.00 N ATOM 0 H ASN A 80 -3.791 -21.667 -1.632 1.00 0.00 H new ATOM 0 HA ASN A 80 -6.406 -22.767 -1.042 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -4.880 -20.240 -0.401 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -6.624 -20.234 -0.232 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -4.226 -21.937 2.558 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -3.675 -20.976 1.181 1.00 0.00 H new ATOM 426 N PRO A 81 -7.936 -21.410 -2.577 1.00 0.00 N ATOM 427 CA PRO A 81 -8.758 -20.823 -3.621 1.00 0.00 C ATOM 428 C PRO A 81 -8.957 -19.325 -3.384 1.00 0.00 C ATOM 429 O PRO A 81 -9.742 -18.927 -2.524 1.00 0.00 O ATOM 430 CB PRO A 81 -10.060 -21.608 -3.584 1.00 0.00 C ATOM 431 CG PRO A 81 -10.098 -22.290 -2.226 1.00 0.00 C ATOM 432 CD PRO A 81 -8.706 -22.203 -1.622 1.00 0.00 C ATOM 0 HA PRO A 81 -8.297 -20.888 -4.606 1.00 0.00 H new ATOM 0 HB2 PRO A 81 -10.918 -20.948 -3.714 1.00 0.00 H new ATOM 0 HB3 PRO A 81 -10.097 -22.341 -4.390 1.00 0.00 H new ATOM 0 HG2 PRO A 81 -10.827 -21.806 -1.576 1.00 0.00 H new ATOM 0 HG3 PRO A 81 -10.405 -23.331 -2.330 1.00 0.00 H new ATOM 0 HD2 PRO A 81 -8.729 -21.729 -0.641 1.00 0.00 H new ATOM 0 HD3 PRO A 81 -8.270 -23.193 -1.487 1.00 0.00 H new ATOM 440 N LEU A 82 -8.233 -18.534 -4.162 1.00 0.00 N ATOM 441 CA LEU A 82 -8.319 -17.088 -4.049 1.00 0.00 C ATOM 442 C LEU A 82 -9.775 -16.687 -3.802 1.00 0.00 C ATOM 443 O LEU A 82 -10.571 -16.620 -4.737 1.00 0.00 O ATOM 444 CB LEU A 82 -7.695 -16.416 -5.273 1.00 0.00 C ATOM 445 CG LEU A 82 -6.385 -15.664 -5.031 1.00 0.00 C ATOM 446 CD1 LEU A 82 -6.434 -14.887 -3.714 1.00 0.00 C ATOM 447 CD2 LEU A 82 -5.188 -16.615 -5.090 1.00 0.00 C ATOM 0 H LEU A 82 -7.583 -18.868 -4.874 1.00 0.00 H new ATOM 0 HA LEU A 82 -7.741 -16.737 -3.194 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -7.518 -17.179 -6.031 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -8.421 -15.717 -5.688 1.00 0.00 H new ATOM 0 HG LEU A 82 -6.257 -14.935 -5.831 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -5.491 -14.362 -3.566 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -7.250 -14.165 -3.748 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -6.596 -15.580 -2.889 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -4.269 -16.055 -4.915 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -5.296 -17.384 -4.325 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -5.145 -17.085 -6.073 1.00 0.00 H new