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 162:sc= 0.0383 USER MOD Set 1.2: A 61 CYS SG : rot -61:sc= 1.08 USER MOD Set 1.3: A 66 HIS : no HE2:sc= -3.54! K(o=-7.4!,f=-9.7) USER MOD Set 1.4: A 71 CYS SG : rot 68:sc= -5.03 USER MOD Set 1.5: A 73 SER OG : rot 156:sc= 0.0429 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= -0.123 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 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 :FLIP amide:sc= -1.91 F(o=-3.6!,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 36 N LEU A 57 3.754 -7.334 -2.913 1.00 0.00 N ATOM 37 CA LEU A 57 3.268 -8.685 -2.689 1.00 0.00 C ATOM 38 C LEU A 57 4.391 -9.533 -2.087 1.00 0.00 C ATOM 39 O LEU A 57 5.327 -9.917 -2.786 1.00 0.00 O ATOM 40 CB LEU A 57 2.684 -9.265 -3.979 1.00 0.00 C ATOM 41 CG LEU A 57 1.829 -10.524 -3.821 1.00 0.00 C ATOM 42 CD1 LEU A 57 1.117 -10.537 -2.468 1.00 0.00 C ATOM 43 CD2 LEU A 57 0.849 -10.671 -4.987 1.00 0.00 C ATOM 0 HA LEU A 57 2.450 -8.681 -1.969 1.00 0.00 H new ATOM 0 HB2 LEU A 57 2.078 -8.496 -4.458 1.00 0.00 H new ATOM 0 HB3 LEU A 57 3.507 -9.491 -4.657 1.00 0.00 H new ATOM 0 HG LEU A 57 2.489 -11.391 -3.845 1.00 0.00 H new ATOM 0 HD11 LEU A 57 0.516 -11.442 -2.382 1.00 0.00 H new ATOM 0 HD12 LEU A 57 1.856 -10.514 -1.667 1.00 0.00 H new ATOM 0 HD13 LEU A 57 0.470 -9.663 -2.389 1.00 0.00 H new ATOM 0 HD21 LEU A 57 0.254 -11.574 -4.850 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.190 -9.803 -5.020 1.00 0.00 H new ATOM 0 HD23 LEU A 57 1.404 -10.741 -5.922 1.00 0.00 H new ATOM 55 N CYS A 58 4.260 -9.800 -0.796 1.00 0.00 N ATOM 56 CA CYS A 58 5.251 -10.596 -0.092 1.00 0.00 C ATOM 57 C CYS A 58 5.622 -11.791 -0.972 1.00 0.00 C ATOM 58 O CYS A 58 4.870 -12.761 -1.057 1.00 0.00 O ATOM 59 CB CYS A 58 4.750 -11.035 1.285 1.00 0.00 C ATOM 60 SG CYS A 58 6.050 -11.989 2.150 1.00 0.00 S ATOM 0 H CYS A 58 3.482 -9.479 -0.219 1.00 0.00 H new ATOM 0 HA CYS A 58 6.140 -9.993 0.093 1.00 0.00 H new ATOM 0 HB2 CYS A 58 4.474 -10.162 1.876 1.00 0.00 H new ATOM 0 HB3 CYS A 58 3.852 -11.643 1.177 1.00 0.00 H new ATOM 0 HG CYS A 58 5.784 -12.030 3.422 1.00 0.00 H new ATOM 65 N PRO A 59 6.811 -11.679 -1.622 1.00 0.00 N ATOM 66 CA PRO A 59 7.291 -12.739 -2.492 1.00 0.00 C ATOM 67 C PRO A 59 7.808 -13.926 -1.678 1.00 0.00 C ATOM 68 O PRO A 59 8.283 -14.911 -2.241 1.00 0.00 O ATOM 69 CB PRO A 59 8.369 -12.089 -3.345 1.00 0.00 C ATOM 70 CG PRO A 59 8.776 -10.823 -2.610 1.00 0.00 C ATOM 71 CD PRO A 59 7.728 -10.545 -1.545 1.00 0.00 C ATOM 0 HA PRO A 59 6.503 -13.158 -3.119 1.00 0.00 H new ATOM 0 HB2 PRO A 59 9.221 -12.757 -3.473 1.00 0.00 H new ATOM 0 HB3 PRO A 59 7.992 -11.858 -4.341 1.00 0.00 H new ATOM 0 HG2 PRO A 59 9.759 -10.945 -2.155 1.00 0.00 H new ATOM 0 HG3 PRO A 59 8.847 -9.985 -3.304 1.00 0.00 H new ATOM 0 HD2 PRO A 59 8.179 -10.467 -0.556 1.00 0.00 H new ATOM 0 HD3 PRO A 59 7.211 -9.604 -1.734 1.00 0.00 H new ATOM 79 N ARG A 60 7.698 -13.794 -0.364 1.00 0.00 N ATOM 80 CA ARG A 60 8.149 -14.843 0.534 1.00 0.00 C ATOM 81 C ARG A 60 7.033 -15.867 0.756 1.00 0.00 C ATOM 82 O ARG A 60 7.134 -17.007 0.306 1.00 0.00 O ATOM 83 CB ARG A 60 8.578 -14.266 1.885 1.00 0.00 C ATOM 84 CG ARG A 60 10.083 -14.441 2.102 1.00 0.00 C ATOM 85 CD ARG A 60 10.882 -13.668 1.050 1.00 0.00 C ATOM 86 NE ARG A 60 11.445 -14.606 0.053 1.00 0.00 N ATOM 87 CZ ARG A 60 12.490 -15.411 0.286 1.00 0.00 C ATOM 88 NH1 ARG A 60 13.093 -15.398 1.482 1.00 0.00 N ATOM 89 NH2 ARG A 60 12.933 -16.229 -0.679 1.00 0.00 N ATOM 0 H ARG A 60 7.303 -12.976 0.100 1.00 0.00 H new ATOM 0 HA ARG A 60 9.007 -15.329 0.071 1.00 0.00 H new ATOM 0 HB2 ARG A 60 8.321 -13.208 1.931 1.00 0.00 H new ATOM 0 HB3 ARG A 60 8.031 -14.762 2.687 1.00 0.00 H new ATOM 0 HG2 ARG A 60 10.353 -14.092 3.098 1.00 0.00 H new ATOM 0 HG3 ARG A 60 10.340 -15.499 2.054 1.00 0.00 H new ATOM 0 HD2 ARG A 60 10.239 -12.941 0.555 1.00 0.00 H new ATOM 0 HD3 ARG A 60 11.685 -13.109 1.530 1.00 0.00 H new ATOM 0 HE ARG A 60 11.010 -14.642 -0.869 1.00 0.00 H new ATOM 0 HH11 ARG A 60 12.756 -14.775 2.216 1.00 0.00 H new ATOM 0 HH12 ARG A 60 13.889 -16.011 1.659 1.00 0.00 H new ATOM 0 HH21 ARG A 60 12.474 -16.238 -1.590 1.00 0.00 H new ATOM 0 HH22 ARG A 60 13.729 -16.842 -0.502 1.00 0.00 H new ATOM 103 N CYS A 61 5.996 -15.423 1.450 1.00 0.00 N ATOM 104 CA CYS A 61 4.863 -16.286 1.737 1.00 0.00 C ATOM 105 C CYS A 61 3.924 -16.264 0.530 1.00 0.00 C ATOM 106 O CYS A 61 3.301 -17.273 0.205 1.00 0.00 O ATOM 107 CB CYS A 61 4.147 -15.871 3.024 1.00 0.00 C ATOM 108 SG CYS A 61 3.391 -14.218 2.815 1.00 0.00 S ATOM 0 H CYS A 61 5.916 -14.477 1.822 1.00 0.00 H new ATOM 0 HA CYS A 61 5.213 -17.304 1.906 1.00 0.00 H new ATOM 0 HB2 CYS A 61 3.378 -16.602 3.274 1.00 0.00 H new ATOM 0 HB3 CYS A 61 4.854 -15.854 3.854 1.00 0.00 H new ATOM 0 HG CYS A 61 4.321 -13.344 2.567 1.00 0.00 H new ATOM 113 N LYS A 62 3.852 -15.101 -0.102 1.00 0.00 N ATOM 114 CA LYS A 62 2.999 -14.934 -1.267 1.00 0.00 C ATOM 115 C LYS A 62 1.543 -15.179 -0.867 1.00 0.00 C ATOM 116 O LYS A 62 0.804 -15.855 -1.582 1.00 0.00 O ATOM 117 CB LYS A 62 3.480 -15.825 -2.415 1.00 0.00 C ATOM 118 CG LYS A 62 3.812 -14.990 -3.654 1.00 0.00 C ATOM 119 CD LYS A 62 4.870 -15.684 -4.514 1.00 0.00 C ATOM 120 CE LYS A 62 4.963 -15.036 -5.897 1.00 0.00 C ATOM 121 NZ LYS A 62 6.164 -14.175 -5.986 1.00 0.00 N ATOM 0 H LYS A 62 4.370 -14.266 0.171 1.00 0.00 H new ATOM 0 HA LYS A 62 3.060 -13.912 -1.640 1.00 0.00 H new ATOM 0 HB2 LYS A 62 4.362 -16.384 -2.102 1.00 0.00 H new ATOM 0 HB3 LYS A 62 2.710 -16.556 -2.660 1.00 0.00 H new ATOM 0 HG2 LYS A 62 2.908 -14.829 -4.242 1.00 0.00 H new ATOM 0 HG3 LYS A 62 4.173 -14.008 -3.349 1.00 0.00 H new ATOM 0 HD2 LYS A 62 5.839 -15.631 -4.018 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.623 -16.740 -4.619 1.00 0.00 H new ATOM 0 HE2 LYS A 62 5.004 -15.808 -6.665 1.00 0.00 H new ATOM 0 HE3 LYS A 62 4.068 -14.443 -6.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 6.212 -13.743 -6.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 6.109 -13.427 -5.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 7.016 -14.749 -5.824 1.00 0.00 H new ATOM 135 N LYS A 63 1.174 -14.617 0.274 1.00 0.00 N ATOM 136 CA LYS A 63 -0.181 -14.765 0.778 1.00 0.00 C ATOM 137 C LYS A 63 -0.708 -13.400 1.223 1.00 0.00 C ATOM 138 O LYS A 63 -1.765 -13.311 1.845 1.00 0.00 O ATOM 139 CB LYS A 63 -0.231 -15.831 1.875 1.00 0.00 C ATOM 140 CG LYS A 63 -0.234 -17.238 1.273 1.00 0.00 C ATOM 141 CD LYS A 63 0.598 -18.200 2.123 1.00 0.00 C ATOM 142 CE LYS A 63 -0.237 -19.404 2.564 1.00 0.00 C ATOM 143 NZ LYS A 63 0.529 -20.658 2.389 1.00 0.00 N ATOM 0 H LYS A 63 1.790 -14.058 0.864 1.00 0.00 H new ATOM 0 HA LYS A 63 -0.844 -15.121 -0.011 1.00 0.00 H new ATOM 0 HB2 LYS A 63 0.627 -15.717 2.537 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -1.124 -15.690 2.484 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -1.258 -17.604 1.200 1.00 0.00 H new ATOM 0 HG3 LYS A 63 0.165 -17.205 0.259 1.00 0.00 H new ATOM 0 HD2 LYS A 63 1.462 -18.541 1.552 1.00 0.00 H new ATOM 0 HD3 LYS A 63 0.981 -17.678 3.000 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -0.526 -19.290 3.609 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -1.157 -19.449 1.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -0.052 -21.465 2.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 0.783 -20.772 1.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 1.395 -20.619 2.964 1.00 0.00 H new ATOM 157 N GLY A 64 0.054 -12.369 0.887 1.00 0.00 N ATOM 158 CA GLY A 64 -0.323 -11.012 1.245 1.00 0.00 C ATOM 159 C GLY A 64 0.771 -10.018 0.852 1.00 0.00 C ATOM 160 O GLY A 64 1.884 -10.416 0.512 1.00 0.00 O ATOM 0 H GLY A 64 0.930 -12.446 0.371 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -1.256 -10.747 0.748 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -0.505 -10.952 2.318 1.00 0.00 H new ATOM 164 N TYR A 65 0.417 -8.742 0.912 1.00 0.00 N ATOM 165 CA TYR A 65 1.355 -7.688 0.567 1.00 0.00 C ATOM 166 C TYR A 65 2.025 -7.119 1.819 1.00 0.00 C ATOM 167 O TYR A 65 1.353 -6.580 2.698 1.00 0.00 O ATOM 168 CB TYR A 65 0.526 -6.587 -0.098 1.00 0.00 C ATOM 169 CG TYR A 65 0.041 -6.939 -1.506 1.00 0.00 C ATOM 170 CD1 TYR A 65 0.827 -6.644 -2.601 1.00 0.00 C ATOM 171 CD2 TYR A 65 -1.184 -7.551 -1.680 1.00 0.00 C ATOM 172 CE1 TYR A 65 0.370 -6.975 -3.925 1.00 0.00 C ATOM 173 CE2 TYR A 65 -1.642 -7.882 -3.005 1.00 0.00 C ATOM 174 CZ TYR A 65 -0.842 -7.578 -4.062 1.00 0.00 C ATOM 175 OH TYR A 65 -1.274 -7.890 -5.313 1.00 0.00 O ATOM 0 H TYR A 65 -0.507 -8.415 1.195 1.00 0.00 H new ATOM 0 HA TYR A 65 2.141 -8.071 -0.084 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -0.338 -6.368 0.529 1.00 0.00 H new ATOM 0 HB3 TYR A 65 1.123 -5.676 -0.147 1.00 0.00 H new ATOM 0 HD1 TYR A 65 1.785 -6.165 -2.465 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -1.799 -7.782 -0.823 1.00 0.00 H new ATOM 0 HE1 TYR A 65 0.976 -6.750 -4.790 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -2.598 -8.360 -3.156 1.00 0.00 H new ATOM 0 HH TYR A 65 -2.154 -8.317 -5.258 1.00 0.00 H new ATOM 185 N HIS A 66 3.342 -7.257 1.862 1.00 0.00 N ATOM 186 CA HIS A 66 4.111 -6.763 2.992 1.00 0.00 C ATOM 187 C HIS A 66 5.593 -7.083 2.784 1.00 0.00 C ATOM 188 O HIS A 66 5.945 -7.863 1.900 1.00 0.00 O ATOM 189 CB HIS A 66 3.563 -7.321 4.307 1.00 0.00 C ATOM 190 CG HIS A 66 3.460 -8.827 4.339 1.00 0.00 C ATOM 191 ND1 HIS A 66 2.249 -9.496 4.377 1.00 0.00 N ATOM 192 CD2 HIS A 66 4.429 -9.787 4.339 1.00 0.00 C ATOM 193 CE1 HIS A 66 2.490 -10.798 4.399 1.00 0.00 C ATOM 194 NE2 HIS A 66 3.842 -10.977 4.375 1.00 0.00 N ATOM 0 H HIS A 66 3.897 -7.704 1.132 1.00 0.00 H new ATOM 0 HA HIS A 66 4.015 -5.679 3.056 1.00 0.00 H new ATOM 0 HB2 HIS A 66 4.205 -6.993 5.125 1.00 0.00 H new ATOM 0 HB3 HIS A 66 2.576 -6.896 4.487 1.00 0.00 H new ATOM 0 HD1 HIS A 66 1.327 -9.060 4.386 1.00 0.00 H new ATOM 0 HD2 HIS A 66 5.494 -9.609 4.314 1.00 0.00 H new ATOM 0 HE1 HIS A 66 1.747 -11.581 4.430 1.00 0.00 H new ATOM 202 N TRP A 67 6.421 -6.464 3.612 1.00 0.00 N ATOM 203 CA TRP A 67 7.856 -6.673 3.530 1.00 0.00 C ATOM 204 C TRP A 67 8.182 -7.998 4.224 1.00 0.00 C ATOM 205 O TRP A 67 7.477 -8.410 5.144 1.00 0.00 O ATOM 206 CB TRP A 67 8.618 -5.485 4.122 1.00 0.00 C ATOM 207 CG TRP A 67 8.571 -4.223 3.259 1.00 0.00 C ATOM 208 CD1 TRP A 67 7.629 -3.271 3.240 1.00 0.00 C ATOM 209 CD2 TRP A 67 9.552 -3.813 2.283 1.00 0.00 C ATOM 210 NE1 TRP A 67 7.929 -2.280 2.327 1.00 0.00 N ATOM 211 CE2 TRP A 67 9.135 -2.620 1.727 1.00 0.00 C ATOM 212 CE3 TRP A 67 10.751 -4.428 1.883 1.00 0.00 C ATOM 213 CZ2 TRP A 67 9.859 -1.941 0.739 1.00 0.00 C ATOM 214 CZ3 TRP A 67 11.462 -3.736 0.895 1.00 0.00 C ATOM 215 CH2 TRP A 67 11.057 -2.535 0.326 1.00 0.00 C ATOM 0 H TRP A 67 6.125 -5.817 4.343 1.00 0.00 H new ATOM 0 HA TRP A 67 8.177 -6.736 2.490 1.00 0.00 H new ATOM 0 HB2 TRP A 67 8.206 -5.256 5.105 1.00 0.00 H new ATOM 0 HB3 TRP A 67 9.659 -5.772 4.271 1.00 0.00 H new ATOM 0 HD1 TRP A 67 6.745 -3.278 3.861 1.00 0.00 H new ATOM 0 HE1 TRP A 67 7.369 -1.451 2.129 1.00 0.00 H new ATOM 0 HE3 TRP A 67 11.096 -5.360 2.304 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 9.511 -1.009 0.318 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 12.391 -4.166 0.551 1.00 0.00 H new ATOM 0 HH2 TRP A 67 11.664 -2.062 -0.432 1.00 0.00 H new ATOM 226 N LYS A 68 9.249 -8.627 3.756 1.00 0.00 N ATOM 227 CA LYS A 68 9.677 -9.896 4.320 1.00 0.00 C ATOM 228 C LYS A 68 9.795 -9.761 5.839 1.00 0.00 C ATOM 229 O LYS A 68 9.252 -10.576 6.583 1.00 0.00 O ATOM 230 CB LYS A 68 10.962 -10.378 3.643 1.00 0.00 C ATOM 231 CG LYS A 68 12.078 -9.341 3.787 1.00 0.00 C ATOM 232 CD LYS A 68 13.142 -9.527 2.703 1.00 0.00 C ATOM 233 CE LYS A 68 13.401 -8.215 1.959 1.00 0.00 C ATOM 234 NZ LYS A 68 14.841 -8.070 1.651 1.00 0.00 N ATOM 0 H LYS A 68 9.830 -8.282 2.992 1.00 0.00 H new ATOM 0 HA LYS A 68 8.933 -10.669 4.126 1.00 0.00 H new ATOM 0 HB2 LYS A 68 11.279 -11.322 4.086 1.00 0.00 H new ATOM 0 HB3 LYS A 68 10.772 -10.569 2.587 1.00 0.00 H new ATOM 0 HG2 LYS A 68 11.658 -8.337 3.721 1.00 0.00 H new ATOM 0 HG3 LYS A 68 12.537 -9.430 4.772 1.00 0.00 H new ATOM 0 HD2 LYS A 68 14.068 -9.882 3.155 1.00 0.00 H new ATOM 0 HD3 LYS A 68 12.818 -10.292 1.997 1.00 0.00 H new ATOM 0 HE2 LYS A 68 12.822 -8.193 1.036 1.00 0.00 H new ATOM 0 HE3 LYS A 68 13.066 -7.374 2.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 15.000 -7.175 1.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 15.387 -8.070 2.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 15.150 -8.863 1.054 1.00 0.00 H new ATOM 248 N SER A 69 10.508 -8.724 6.255 1.00 0.00 N ATOM 249 CA SER A 69 10.704 -8.471 7.672 1.00 0.00 C ATOM 250 C SER A 69 9.371 -8.107 8.328 1.00 0.00 C ATOM 251 O SER A 69 9.203 -8.275 9.535 1.00 0.00 O ATOM 252 CB SER A 69 11.728 -7.356 7.895 1.00 0.00 C ATOM 253 OG SER A 69 11.943 -7.098 9.280 1.00 0.00 O ATOM 0 H SER A 69 10.957 -8.050 5.635 1.00 0.00 H new ATOM 0 HA SER A 69 11.091 -9.380 8.132 1.00 0.00 H new ATOM 0 HB2 SER A 69 12.673 -7.632 7.427 1.00 0.00 H new ATOM 0 HB3 SER A 69 11.384 -6.445 7.406 1.00 0.00 H new ATOM 0 HG SER A 69 12.604 -6.381 9.381 1.00 0.00 H new ATOM 259 N GLU A 70 8.457 -7.615 7.505 1.00 0.00 N ATOM 260 CA GLU A 70 7.144 -7.226 7.990 1.00 0.00 C ATOM 261 C GLU A 70 6.178 -8.410 7.915 1.00 0.00 C ATOM 262 O GLU A 70 5.055 -8.333 8.411 1.00 0.00 O ATOM 263 CB GLU A 70 6.604 -6.027 7.209 1.00 0.00 C ATOM 264 CG GLU A 70 7.281 -4.730 7.656 1.00 0.00 C ATOM 265 CD GLU A 70 6.254 -3.614 7.851 1.00 0.00 C ATOM 266 OE1 GLU A 70 5.817 -3.058 6.820 1.00 0.00 O ATOM 267 OE2 GLU A 70 5.928 -3.341 9.026 1.00 0.00 O ATOM 0 H GLU A 70 8.600 -7.477 6.505 1.00 0.00 H new ATOM 0 HA GLU A 70 7.238 -6.925 9.033 1.00 0.00 H new ATOM 0 HB2 GLU A 70 6.770 -6.179 6.142 1.00 0.00 H new ATOM 0 HB3 GLU A 70 5.527 -5.948 7.356 1.00 0.00 H new ATOM 0 HG2 GLU A 70 7.820 -4.900 8.588 1.00 0.00 H new ATOM 0 HG3 GLU A 70 8.018 -4.425 6.913 1.00 0.00 H new ATOM 274 N CYS A 71 6.650 -9.479 7.290 1.00 0.00 N ATOM 275 CA CYS A 71 5.842 -10.678 7.143 1.00 0.00 C ATOM 276 C CYS A 71 5.442 -11.161 8.539 1.00 0.00 C ATOM 277 O CYS A 71 6.296 -11.556 9.331 1.00 0.00 O ATOM 278 CB CYS A 71 6.577 -11.762 6.353 1.00 0.00 C ATOM 279 SG CYS A 71 5.512 -13.240 6.178 1.00 0.00 S ATOM 0 H CYS A 71 7.582 -9.540 6.880 1.00 0.00 H new ATOM 0 HA CYS A 71 4.945 -10.447 6.568 1.00 0.00 H new ATOM 0 HB2 CYS A 71 6.852 -11.383 5.369 1.00 0.00 H new ATOM 0 HB3 CYS A 71 7.503 -12.029 6.862 1.00 0.00 H new ATOM 0 HG CYS A 71 4.506 -12.961 5.404 1.00 0.00 H new ATOM 284 N LYS A 72 4.143 -11.114 8.796 1.00 0.00 N ATOM 285 CA LYS A 72 3.619 -11.542 10.082 1.00 0.00 C ATOM 286 C LYS A 72 2.960 -12.914 9.928 1.00 0.00 C ATOM 287 O LYS A 72 2.291 -13.392 10.843 1.00 0.00 O ATOM 288 CB LYS A 72 2.690 -10.475 10.664 1.00 0.00 C ATOM 289 CG LYS A 72 1.411 -10.349 9.833 1.00 0.00 C ATOM 290 CD LYS A 72 1.032 -8.881 9.630 1.00 0.00 C ATOM 291 CE LYS A 72 -0.021 -8.734 8.529 1.00 0.00 C ATOM 292 NZ LYS A 72 -1.381 -8.718 9.112 1.00 0.00 N ATOM 0 H LYS A 72 3.438 -10.786 8.136 1.00 0.00 H new ATOM 0 HA LYS A 72 4.427 -11.656 10.804 1.00 0.00 H new ATOM 0 HB2 LYS A 72 2.436 -10.731 11.693 1.00 0.00 H new ATOM 0 HB3 LYS A 72 3.206 -9.515 10.692 1.00 0.00 H new ATOM 0 HG2 LYS A 72 1.553 -10.829 8.865 1.00 0.00 H new ATOM 0 HG3 LYS A 72 0.596 -10.873 10.332 1.00 0.00 H new ATOM 0 HD2 LYS A 72 0.648 -8.468 10.563 1.00 0.00 H new ATOM 0 HD3 LYS A 72 1.920 -8.305 9.368 1.00 0.00 H new ATOM 0 HE2 LYS A 72 0.153 -7.814 7.972 1.00 0.00 H new ATOM 0 HE3 LYS A 72 0.068 -9.557 7.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 -2.083 -8.618 8.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 -1.550 -9.607 9.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 -1.467 -7.918 9.771 1.00 0.00 H new ATOM 306 N SER A 73 3.173 -13.511 8.764 1.00 0.00 N ATOM 307 CA SER A 73 2.608 -14.818 8.479 1.00 0.00 C ATOM 308 C SER A 73 3.313 -15.887 9.318 1.00 0.00 C ATOM 309 O SER A 73 4.403 -15.654 9.837 1.00 0.00 O ATOM 310 CB SER A 73 2.720 -15.154 6.990 1.00 0.00 C ATOM 311 OG SER A 73 1.944 -14.270 6.185 1.00 0.00 O ATOM 0 H SER A 73 3.729 -13.113 8.008 1.00 0.00 H new ATOM 0 HA SER A 73 1.550 -14.798 8.741 1.00 0.00 H new ATOM 0 HB2 SER A 73 3.765 -15.101 6.684 1.00 0.00 H new ATOM 0 HB3 SER A 73 2.391 -16.180 6.824 1.00 0.00 H new ATOM 0 HG SER A 73 2.316 -14.241 5.279 1.00 0.00 H new ATOM 317 N LYS A 74 2.660 -17.035 9.424 1.00 0.00 N ATOM 318 CA LYS A 74 3.210 -18.140 10.190 1.00 0.00 C ATOM 319 C LYS A 74 4.172 -18.939 9.308 1.00 0.00 C ATOM 320 O LYS A 74 5.261 -19.308 9.746 1.00 0.00 O ATOM 321 CB LYS A 74 2.087 -18.984 10.796 1.00 0.00 C ATOM 322 CG LYS A 74 2.527 -19.616 12.118 1.00 0.00 C ATOM 323 CD LYS A 74 1.397 -20.444 12.733 1.00 0.00 C ATOM 324 CE LYS A 74 1.325 -20.232 14.247 1.00 0.00 C ATOM 325 NZ LYS A 74 0.543 -21.316 14.884 1.00 0.00 N ATOM 0 H LYS A 74 1.755 -17.224 8.992 1.00 0.00 H new ATOM 0 HA LYS A 74 3.788 -17.766 11.035 1.00 0.00 H new ATOM 0 HB2 LYS A 74 1.208 -18.361 10.962 1.00 0.00 H new ATOM 0 HB3 LYS A 74 1.796 -19.766 10.094 1.00 0.00 H new ATOM 0 HG2 LYS A 74 3.397 -20.250 11.950 1.00 0.00 H new ATOM 0 HG3 LYS A 74 2.831 -18.835 12.815 1.00 0.00 H new ATOM 0 HD2 LYS A 74 0.447 -20.165 12.277 1.00 0.00 H new ATOM 0 HD3 LYS A 74 1.556 -21.500 12.517 1.00 0.00 H new ATOM 0 HE2 LYS A 74 2.331 -20.207 14.665 1.00 0.00 H new ATOM 0 HE3 LYS A 74 0.865 -19.268 14.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 0.503 -21.158 15.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -0.422 -21.321 14.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 0.998 -22.231 14.692 1.00 0.00 H new ATOM 339 N PHE A 75 3.735 -19.182 8.081 1.00 0.00 N ATOM 340 CA PHE A 75 4.543 -19.930 7.133 1.00 0.00 C ATOM 341 C PHE A 75 4.675 -19.175 5.809 1.00 0.00 C ATOM 342 O PHE A 75 3.933 -18.227 5.554 1.00 0.00 O ATOM 343 CB PHE A 75 3.824 -21.257 6.881 1.00 0.00 C ATOM 344 CG PHE A 75 3.958 -22.264 8.025 1.00 0.00 C ATOM 345 CD1 PHE A 75 5.069 -23.044 8.118 1.00 0.00 C ATOM 346 CD2 PHE A 75 2.967 -22.381 8.949 1.00 0.00 C ATOM 347 CE1 PHE A 75 5.194 -23.979 9.179 1.00 0.00 C ATOM 348 CE2 PHE A 75 3.091 -23.316 10.010 1.00 0.00 C ATOM 349 CZ PHE A 75 4.202 -24.095 10.103 1.00 0.00 C ATOM 0 H PHE A 75 2.832 -18.874 7.721 1.00 0.00 H new ATOM 0 HA PHE A 75 5.545 -20.080 7.536 1.00 0.00 H new ATOM 0 HB2 PHE A 75 2.766 -21.058 6.708 1.00 0.00 H new ATOM 0 HB3 PHE A 75 4.218 -21.705 5.969 1.00 0.00 H new ATOM 0 HD1 PHE A 75 5.856 -22.952 7.384 1.00 0.00 H new ATOM 0 HD2 PHE A 75 2.085 -21.762 8.876 1.00 0.00 H new ATOM 0 HE1 PHE A 75 6.076 -24.598 9.253 1.00 0.00 H new ATOM 0 HE2 PHE A 75 2.303 -23.409 10.743 1.00 0.00 H new ATOM 0 HZ PHE A 75 4.297 -24.806 10.911 1.00 0.00 H new ATOM 359 N ASP A 76 5.623 -19.625 5.000 1.00 0.00 N ATOM 360 CA ASP A 76 5.861 -19.003 3.708 1.00 0.00 C ATOM 361 C ASP A 76 6.013 -20.092 2.644 1.00 0.00 C ATOM 362 O ASP A 76 5.864 -21.277 2.937 1.00 0.00 O ATOM 363 CB ASP A 76 7.147 -18.175 3.724 1.00 0.00 C ATOM 364 CG ASP A 76 8.384 -18.911 4.243 1.00 0.00 C ATOM 365 OD1 ASP A 76 8.346 -19.322 5.423 1.00 0.00 O ATOM 366 OD2 ASP A 76 9.340 -19.045 3.449 1.00 0.00 O ATOM 0 H ASP A 76 6.235 -20.412 5.214 1.00 0.00 H new ATOM 0 HA ASP A 76 5.016 -18.352 3.486 1.00 0.00 H new ATOM 0 HB2 ASP A 76 7.349 -17.826 2.711 1.00 0.00 H new ATOM 0 HB3 ASP A 76 6.984 -17.290 4.340 1.00 0.00 H new ATOM 371 N LYS A 77 6.307 -19.651 1.430 1.00 0.00 N ATOM 372 CA LYS A 77 6.481 -20.573 0.320 1.00 0.00 C ATOM 373 C LYS A 77 7.179 -21.840 0.820 1.00 0.00 C ATOM 374 O LYS A 77 7.943 -21.793 1.783 1.00 0.00 O ATOM 375 CB LYS A 77 7.207 -19.887 -0.838 1.00 0.00 C ATOM 376 CG LYS A 77 6.946 -20.616 -2.158 1.00 0.00 C ATOM 377 CD LYS A 77 8.240 -21.203 -2.725 1.00 0.00 C ATOM 378 CE LYS A 77 8.284 -21.065 -4.248 1.00 0.00 C ATOM 379 NZ LYS A 77 9.214 -22.058 -4.832 1.00 0.00 N ATOM 0 H LYS A 77 6.429 -18.667 1.190 1.00 0.00 H new ATOM 0 HA LYS A 77 5.513 -20.878 -0.078 1.00 0.00 H new ATOM 0 HB2 LYS A 77 6.875 -18.852 -0.918 1.00 0.00 H new ATOM 0 HB3 LYS A 77 8.278 -19.863 -0.637 1.00 0.00 H new ATOM 0 HG2 LYS A 77 6.219 -21.413 -2.000 1.00 0.00 H new ATOM 0 HG3 LYS A 77 6.509 -19.925 -2.879 1.00 0.00 H new ATOM 0 HD2 LYS A 77 9.098 -20.694 -2.285 1.00 0.00 H new ATOM 0 HD3 LYS A 77 8.318 -22.255 -2.449 1.00 0.00 H new ATOM 0 HE2 LYS A 77 7.285 -21.207 -4.661 1.00 0.00 H new ATOM 0 HE3 LYS A 77 8.601 -20.058 -4.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 9.232 -21.951 -5.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 10.170 -21.904 -4.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 8.895 -23.018 -4.589 1.00 0.00 H new ATOM 393 N ASP A 78 6.892 -22.941 0.142 1.00 0.00 N ATOM 394 CA ASP A 78 7.483 -24.218 0.505 1.00 0.00 C ATOM 395 C ASP A 78 7.056 -24.587 1.927 1.00 0.00 C ATOM 396 O ASP A 78 7.605 -25.512 2.524 1.00 0.00 O ATOM 397 CB ASP A 78 9.011 -24.147 0.473 1.00 0.00 C ATOM 398 CG ASP A 78 9.726 -25.271 1.226 1.00 0.00 C ATOM 399 OD1 ASP A 78 9.974 -25.075 2.436 1.00 0.00 O ATOM 400 OD2 ASP A 78 10.009 -26.300 0.575 1.00 0.00 O ATOM 0 H ASP A 78 6.258 -22.976 -0.656 1.00 0.00 H new ATOM 0 HA ASP A 78 7.142 -24.964 -0.213 1.00 0.00 H new ATOM 0 HB2 ASP A 78 9.339 -24.161 -0.566 1.00 0.00 H new ATOM 0 HB3 ASP A 78 9.324 -23.191 0.894 1.00 0.00 H new ATOM 405 N GLY A 79 6.080 -23.845 2.429 1.00 0.00 N ATOM 406 CA GLY A 79 5.573 -24.082 3.770 1.00 0.00 C ATOM 407 C GLY A 79 6.686 -23.937 4.810 1.00 0.00 C ATOM 408 O GLY A 79 6.774 -24.732 5.745 1.00 0.00 O ATOM 0 H GLY A 79 5.627 -23.079 1.931 1.00 0.00 H new ATOM 0 HA2 GLY A 79 4.771 -23.377 3.989 1.00 0.00 H new ATOM 0 HA3 GLY A 79 5.143 -25.082 3.829 1.00 0.00 H new ATOM 412 N ASN A 80 7.507 -22.916 4.613 1.00 0.00 N ATOM 413 CA ASN A 80 8.610 -22.657 5.522 1.00 0.00 C ATOM 414 C ASN A 80 8.102 -21.842 6.714 1.00 0.00 C ATOM 415 O ASN A 80 7.166 -21.056 6.579 1.00 0.00 O ATOM 416 CB ASN A 80 9.713 -21.851 4.834 1.00 0.00 C ATOM 417 CG ASN A 80 10.660 -22.768 4.058 1.00 0.00 C ATOM 418 OD1 ASN A 80 10.553 -22.663 2.736 1.00 0.00 O flip ATOM 419 ND2 ASN A 80 11.436 -23.522 4.621 1.00 0.00 N flip ATOM 0 H ASN A 80 7.430 -22.258 3.837 1.00 0.00 H new ATOM 0 HA ASN A 80 9.013 -23.617 5.845 1.00 0.00 H new ATOM 0 HB2 ASN A 80 9.267 -21.124 4.155 1.00 0.00 H new ATOM 0 HB3 ASN A 80 10.275 -21.288 5.579 1.00 0.00 H new ATOM 0 HD21 ASN A 80 11.468 -23.554 5.640 1.00 0.00 H new ATOM 0 HD22 ASN A 80 12.053 -24.121 4.073 1.00 0.00 H new ATOM 426 N PRO A 81 8.761 -22.063 7.883 1.00 0.00 N ATOM 427 CA PRO A 81 8.386 -21.358 9.097 1.00 0.00 C ATOM 428 C PRO A 81 8.868 -19.906 9.060 1.00 0.00 C ATOM 429 O PRO A 81 10.055 -19.638 9.240 1.00 0.00 O ATOM 430 CB PRO A 81 9.009 -22.162 10.227 1.00 0.00 C ATOM 431 CG PRO A 81 10.090 -23.015 9.584 1.00 0.00 C ATOM 432 CD PRO A 81 9.875 -22.985 8.080 1.00 0.00 C ATOM 0 HA PRO A 81 7.306 -21.286 9.225 1.00 0.00 H new ATOM 0 HB2 PRO A 81 9.431 -21.505 10.988 1.00 0.00 H new ATOM 0 HB3 PRO A 81 8.263 -22.784 10.721 1.00 0.00 H new ATOM 0 HG2 PRO A 81 11.079 -22.632 9.836 1.00 0.00 H new ATOM 0 HG3 PRO A 81 10.041 -24.038 9.956 1.00 0.00 H new ATOM 0 HD2 PRO A 81 10.769 -22.643 7.559 1.00 0.00 H new ATOM 0 HD3 PRO A 81 9.641 -23.977 7.694 1.00 0.00 H new ATOM 440 N LEU A 82 7.923 -19.008 8.824 1.00 0.00 N ATOM 441 CA LEU A 82 8.236 -17.591 8.761 1.00 0.00 C ATOM 442 C LEU A 82 9.268 -17.253 9.838 1.00 0.00 C ATOM 443 O LEU A 82 8.920 -17.084 11.006 1.00 0.00 O ATOM 444 CB LEU A 82 6.958 -16.755 8.849 1.00 0.00 C ATOM 445 CG LEU A 82 6.663 -15.851 7.651 1.00 0.00 C ATOM 446 CD1 LEU A 82 7.949 -15.227 7.105 1.00 0.00 C ATOM 447 CD2 LEU A 82 5.890 -16.608 6.570 1.00 0.00 C ATOM 0 H LEU A 82 6.940 -19.235 8.674 1.00 0.00 H new ATOM 0 HA LEU A 82 8.685 -17.343 7.799 1.00 0.00 H new ATOM 0 HB2 LEU A 82 6.114 -17.431 8.985 1.00 0.00 H new ATOM 0 HB3 LEU A 82 7.015 -16.133 9.742 1.00 0.00 H new ATOM 0 HG LEU A 82 6.026 -15.033 7.989 1.00 0.00 H new ATOM 0 HD11 LEU A 82 7.711 -14.589 6.254 1.00 0.00 H new ATOM 0 HD12 LEU A 82 8.423 -14.630 7.884 1.00 0.00 H new ATOM 0 HD13 LEU A 82 8.630 -16.016 6.787 1.00 0.00 H new ATOM 0 HD21 LEU A 82 5.693 -15.942 5.730 1.00 0.00 H new ATOM 0 HD22 LEU A 82 6.480 -17.458 6.229 1.00 0.00 H new ATOM 0 HD23 LEU A 82 4.945 -16.964 6.980 1.00 0.00 H new