USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 232 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 Single : A 7 THR OG1 : rot -52:sc= -0.715 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 0:sc= 0.391 USER MOD Single : A 13 SER OG : rot -108:sc= -0.0309 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.506 X(o=-0.51,f=-0.081) USER MOD Single : A 21 SER OG : rot 180:sc= -2.08! USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -0.411 X(o=-0.41,f=-0.0051) USER MOD ----------------------------------------------------------------- ATOM 89 N THR A 7 7.097 3.742 -0.565 1.00 0.00 N ATOM 90 CA THR A 7 7.219 2.351 -0.042 1.00 0.00 C ATOM 91 C THR A 7 5.918 1.580 -0.286 1.00 0.00 C ATOM 92 O THR A 7 4.867 2.161 -0.462 1.00 0.00 O ATOM 93 CB THR A 7 7.476 2.511 1.458 1.00 0.00 C ATOM 94 OG1 THR A 7 6.304 3.012 2.086 1.00 0.00 O ATOM 95 CG2 THR A 7 8.634 3.486 1.678 1.00 0.00 C ATOM 0 HA THR A 7 8.016 1.793 -0.533 1.00 0.00 H new ATOM 0 HB THR A 7 7.734 1.544 1.889 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.998 3.815 1.614 1.00 0.00 H new ATOM 0 HG21 THR A 7 8.816 3.599 2.747 1.00 0.00 H new ATOM 0 HG22 THR A 7 9.532 3.099 1.196 1.00 0.00 H new ATOM 0 HG23 THR A 7 8.380 4.455 1.249 1.00 0.00 H new ATOM 103 N GLY A 8 5.982 0.277 -0.303 1.00 0.00 N ATOM 104 CA GLY A 8 4.747 -0.527 -0.538 1.00 0.00 C ATOM 105 C GLY A 8 4.015 -0.748 0.788 1.00 0.00 C ATOM 106 O GLY A 8 2.852 -1.098 0.816 1.00 0.00 O ATOM 0 H GLY A 8 6.834 -0.266 -0.165 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.095 -0.012 -1.243 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.006 -1.486 -0.986 1.00 0.00 H new ATOM 110 N ALA A 9 4.690 -0.556 1.888 1.00 0.00 N ATOM 111 CA ALA A 9 4.039 -0.763 3.213 1.00 0.00 C ATOM 112 C ALA A 9 3.170 0.445 3.585 1.00 0.00 C ATOM 113 O ALA A 9 2.319 0.364 4.450 1.00 0.00 O ATOM 114 CB ALA A 9 5.197 -0.919 4.200 1.00 0.00 C ATOM 0 H ALA A 9 5.667 -0.264 1.927 1.00 0.00 H new ATOM 0 HA ALA A 9 3.379 -1.630 3.214 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.801 -1.076 5.203 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.807 -1.775 3.913 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.809 -0.017 4.188 1.00 0.00 H new ATOM 120 N GLU A 10 3.382 1.566 2.950 1.00 0.00 N ATOM 121 CA GLU A 10 2.572 2.776 3.280 1.00 0.00 C ATOM 122 C GLU A 10 1.252 2.784 2.496 1.00 0.00 C ATOM 123 O GLU A 10 0.248 3.283 2.964 1.00 0.00 O ATOM 124 CB GLU A 10 3.455 3.965 2.877 1.00 0.00 C ATOM 125 CG GLU A 10 3.350 4.212 1.368 1.00 0.00 C ATOM 126 CD GLU A 10 4.080 5.508 1.012 1.00 0.00 C ATOM 127 OE1 GLU A 10 3.517 6.565 1.246 1.00 0.00 O ATOM 128 OE2 GLU A 10 5.188 5.421 0.511 1.00 0.00 O ATOM 0 H GLU A 10 4.080 1.697 2.218 1.00 0.00 H new ATOM 0 HA GLU A 10 2.298 2.808 4.335 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.147 4.858 3.422 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.492 3.767 3.150 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.784 3.375 0.821 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.303 4.278 1.071 1.00 0.00 H new ATOM 135 N CYS A 11 1.245 2.248 1.305 1.00 0.00 N ATOM 136 CA CYS A 11 -0.013 2.243 0.501 1.00 0.00 C ATOM 137 C CYS A 11 -0.847 0.996 0.803 1.00 0.00 C ATOM 138 O CYS A 11 -2.061 1.039 0.801 1.00 0.00 O ATOM 139 CB CYS A 11 0.443 2.238 -0.958 1.00 0.00 C ATOM 140 SG CYS A 11 -0.468 3.502 -1.878 1.00 0.00 S ATOM 0 H CYS A 11 2.052 1.815 0.855 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.642 3.103 0.732 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.514 2.432 -1.016 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.272 1.257 -1.400 1.00 0.00 H new ATOM 0 HG CYS A 11 -0.079 3.500 -3.119 1.00 0.00 H new ATOM 145 N TYR A 12 -0.212 -0.116 1.058 1.00 0.00 N ATOM 146 CA TYR A 12 -0.987 -1.354 1.354 1.00 0.00 C ATOM 147 C TYR A 12 -2.140 -1.038 2.309 1.00 0.00 C ATOM 148 O TYR A 12 -3.235 -1.534 2.158 1.00 0.00 O ATOM 149 CB TYR A 12 0.008 -2.308 2.017 1.00 0.00 C ATOM 150 CG TYR A 12 -0.711 -3.568 2.437 1.00 0.00 C ATOM 151 CD1 TYR A 12 -1.000 -4.558 1.488 1.00 0.00 C ATOM 152 CD2 TYR A 12 -1.095 -3.748 3.773 1.00 0.00 C ATOM 153 CE1 TYR A 12 -1.672 -5.725 1.874 1.00 0.00 C ATOM 154 CE2 TYR A 12 -1.766 -4.915 4.158 1.00 0.00 C ATOM 155 CZ TYR A 12 -2.054 -5.903 3.208 1.00 0.00 C ATOM 156 OH TYR A 12 -2.716 -7.053 3.588 1.00 0.00 O ATOM 0 H TYR A 12 0.803 -0.220 1.074 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.424 -1.787 0.454 1.00 0.00 H new ATOM 0 HB2 TYR A 12 0.814 -2.550 1.324 1.00 0.00 H new ATOM 0 HB3 TYR A 12 0.465 -1.830 2.884 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.704 -4.421 0.458 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -0.873 -2.986 4.506 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.895 -6.487 1.142 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -2.062 -5.053 5.188 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.833 -7.636 2.809 1.00 0.00 H new ATOM 166 N SER A 13 -1.901 -0.212 3.290 1.00 0.00 N ATOM 167 CA SER A 13 -2.984 0.134 4.256 1.00 0.00 C ATOM 168 C SER A 13 -4.250 0.571 3.512 1.00 0.00 C ATOM 169 O SER A 13 -5.345 0.157 3.837 1.00 0.00 O ATOM 170 CB SER A 13 -2.423 1.291 5.081 1.00 0.00 C ATOM 171 OG SER A 13 -1.713 2.178 4.226 1.00 0.00 O ATOM 0 H SER A 13 -1.003 0.239 3.465 1.00 0.00 H new ATOM 0 HA SER A 13 -3.264 -0.716 4.878 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.233 1.821 5.582 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.761 0.910 5.859 1.00 0.00 H new ATOM 0 HG SER A 13 -0.751 2.093 4.392 1.00 0.00 H new ATOM 177 N TRP A 14 -4.112 1.409 2.521 1.00 0.00 N ATOM 178 CA TRP A 14 -5.312 1.874 1.765 1.00 0.00 C ATOM 179 C TRP A 14 -5.980 0.699 1.039 1.00 0.00 C ATOM 180 O TRP A 14 -7.144 0.416 1.240 1.00 0.00 O ATOM 181 CB TRP A 14 -4.777 2.894 0.758 1.00 0.00 C ATOM 182 CG TRP A 14 -5.808 3.138 -0.299 1.00 0.00 C ATOM 183 CD1 TRP A 14 -7.016 3.708 -0.088 1.00 0.00 C ATOM 184 CD2 TRP A 14 -5.746 2.823 -1.720 1.00 0.00 C ATOM 185 NE1 TRP A 14 -7.700 3.762 -1.289 1.00 0.00 N ATOM 186 CE2 TRP A 14 -6.959 3.230 -2.325 1.00 0.00 C ATOM 187 CE3 TRP A 14 -4.766 2.229 -2.536 1.00 0.00 C ATOM 188 CZ2 TRP A 14 -7.191 3.055 -3.689 1.00 0.00 C ATOM 189 CZ3 TRP A 14 -4.996 2.052 -3.910 1.00 0.00 C ATOM 190 CH2 TRP A 14 -6.206 2.463 -4.485 1.00 0.00 C ATOM 0 H TRP A 14 -3.222 1.792 2.202 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.067 2.306 2.422 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -4.532 3.827 1.265 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.856 2.526 0.305 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -7.386 4.063 0.863 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -8.638 4.148 -1.396 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -3.831 1.907 -2.103 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -8.125 3.375 -4.127 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -4.236 1.596 -4.527 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -6.377 2.323 -5.542 1.00 0.00 H new ATOM 201 N CYS A 15 -5.256 0.024 0.189 1.00 0.00 N ATOM 202 CA CYS A 15 -5.855 -1.122 -0.556 1.00 0.00 C ATOM 203 C CYS A 15 -6.702 -1.990 0.380 1.00 0.00 C ATOM 204 O CYS A 15 -7.691 -2.570 -0.022 1.00 0.00 O ATOM 205 CB CYS A 15 -4.660 -1.911 -1.089 1.00 0.00 C ATOM 206 SG CYS A 15 -5.223 -3.038 -2.388 1.00 0.00 S ATOM 0 H CYS A 15 -4.277 0.215 -0.022 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.517 -0.791 -1.356 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.906 -1.230 -1.484 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.191 -2.473 -0.282 1.00 0.00 H new ATOM 211 N ILE A 16 -6.322 -2.085 1.623 1.00 0.00 N ATOM 212 CA ILE A 16 -7.104 -2.916 2.583 1.00 0.00 C ATOM 213 C ILE A 16 -8.441 -2.245 2.909 1.00 0.00 C ATOM 214 O ILE A 16 -9.330 -2.857 3.466 1.00 0.00 O ATOM 215 CB ILE A 16 -6.231 -3.028 3.832 1.00 0.00 C ATOM 216 CG1 ILE A 16 -4.882 -3.641 3.450 1.00 0.00 C ATOM 217 CG2 ILE A 16 -6.923 -3.928 4.856 1.00 0.00 C ATOM 218 CD1 ILE A 16 -5.072 -5.120 3.107 1.00 0.00 C ATOM 0 H ILE A 16 -5.503 -1.623 2.017 1.00 0.00 H new ATOM 0 HA ILE A 16 -7.341 -3.897 2.172 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.077 -2.038 4.261 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -4.458 -3.111 2.597 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -4.176 -3.536 4.274 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.302 -4.009 5.748 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.888 -3.499 5.124 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -7.073 -4.919 4.427 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -4.111 -5.557 2.835 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.477 -5.645 3.972 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.763 -5.213 2.269 1.00 0.00 H new ATOM 230 N LYS A 17 -8.597 -0.993 2.574 1.00 0.00 N ATOM 231 CA LYS A 17 -9.883 -0.299 2.872 1.00 0.00 C ATOM 232 C LYS A 17 -11.060 -1.204 2.492 1.00 0.00 C ATOM 233 O LYS A 17 -11.880 -1.551 3.321 1.00 0.00 O ATOM 234 CB LYS A 17 -9.842 0.957 1.994 1.00 0.00 C ATOM 235 CG LYS A 17 -11.259 1.463 1.706 1.00 0.00 C ATOM 236 CD LYS A 17 -11.818 2.156 2.950 1.00 0.00 C ATOM 237 CE LYS A 17 -13.341 2.011 2.976 1.00 0.00 C ATOM 238 NZ LYS A 17 -13.862 3.364 2.636 1.00 0.00 N ATOM 0 H LYS A 17 -7.892 -0.422 2.108 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.008 -0.054 3.927 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -9.266 1.737 2.493 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.332 0.735 1.056 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -11.245 2.157 0.866 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -11.902 0.631 1.421 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.385 1.717 3.849 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.543 3.211 2.946 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -13.679 1.265 2.256 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -13.690 1.688 3.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.902 3.345 2.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.530 4.051 3.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -13.519 3.642 1.694 1.00 0.00 H new ATOM 252 N GLN A 18 -11.141 -1.605 1.252 1.00 0.00 N ATOM 253 CA GLN A 18 -12.255 -2.504 0.833 1.00 0.00 C ATOM 254 C GLN A 18 -12.173 -3.804 1.642 1.00 0.00 C ATOM 255 O GLN A 18 -13.118 -4.562 1.734 1.00 0.00 O ATOM 256 CB GLN A 18 -12.017 -2.755 -0.659 1.00 0.00 C ATOM 257 CG GLN A 18 -10.560 -3.165 -0.889 1.00 0.00 C ATOM 258 CD GLN A 18 -9.950 -2.304 -1.998 1.00 0.00 C ATOM 259 OE1 GLN A 18 -9.400 -2.822 -2.949 1.00 0.00 O ATOM 260 NE2 GLN A 18 -10.021 -1.002 -1.918 1.00 0.00 N ATOM 0 H GLN A 18 -10.486 -1.350 0.513 1.00 0.00 H new ATOM 0 HA GLN A 18 -13.245 -2.081 1.005 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -12.686 -3.538 -1.017 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -12.246 -1.855 -1.230 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.989 -3.047 0.032 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.508 -4.219 -1.163 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -10.482 -0.564 -1.120 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -9.615 -0.423 -2.653 1.00 0.00 H new ATOM 269 N ASP A 19 -11.038 -4.035 2.242 1.00 0.00 N ATOM 270 CA ASP A 19 -10.822 -5.250 3.084 1.00 0.00 C ATOM 271 C ASP A 19 -11.464 -6.502 2.483 1.00 0.00 C ATOM 272 O ASP A 19 -12.235 -7.180 3.131 1.00 0.00 O ATOM 273 CB ASP A 19 -11.452 -4.920 4.440 1.00 0.00 C ATOM 274 CG ASP A 19 -12.937 -4.600 4.264 1.00 0.00 C ATOM 275 OD1 ASP A 19 -13.670 -5.486 3.857 1.00 0.00 O ATOM 276 OD2 ASP A 19 -13.316 -3.473 4.538 1.00 0.00 O ATOM 0 H ASP A 19 -10.229 -3.417 2.183 1.00 0.00 H new ATOM 0 HA ASP A 19 -9.759 -5.479 3.161 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -11.332 -5.763 5.121 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -10.940 -4.070 4.891 1.00 0.00 H new ATOM 281 N LEU A 20 -11.122 -6.848 1.270 1.00 0.00 N ATOM 282 CA LEU A 20 -11.695 -8.098 0.684 1.00 0.00 C ATOM 283 C LEU A 20 -10.979 -9.292 1.317 1.00 0.00 C ATOM 284 O LEU A 20 -11.523 -10.371 1.445 1.00 0.00 O ATOM 285 CB LEU A 20 -11.400 -8.049 -0.818 1.00 0.00 C ATOM 286 CG LEU A 20 -11.584 -6.630 -1.354 1.00 0.00 C ATOM 287 CD1 LEU A 20 -11.651 -6.667 -2.882 1.00 0.00 C ATOM 288 CD2 LEU A 20 -12.883 -6.037 -0.807 1.00 0.00 C ATOM 0 H LEU A 20 -10.482 -6.330 0.667 1.00 0.00 H new ATOM 0 HA LEU A 20 -12.766 -8.188 0.863 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.380 -8.385 -1.005 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -12.064 -8.733 -1.347 1.00 0.00 H new ATOM 0 HG LEU A 20 -10.742 -6.014 -1.038 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -11.782 -5.655 -3.265 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -10.726 -7.087 -3.277 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -12.493 -7.285 -3.194 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -13.011 -5.025 -1.191 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -13.725 -6.654 -1.121 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -12.840 -6.009 0.282 1.00 0.00 H new ATOM 300 N SER A 21 -9.752 -9.085 1.713 1.00 0.00 N ATOM 301 CA SER A 21 -8.951 -10.172 2.345 1.00 0.00 C ATOM 302 C SER A 21 -7.499 -9.702 2.493 1.00 0.00 C ATOM 303 O SER A 21 -6.889 -9.254 1.545 1.00 0.00 O ATOM 304 CB SER A 21 -9.042 -11.359 1.383 1.00 0.00 C ATOM 305 OG SER A 21 -7.762 -11.607 0.813 1.00 0.00 O ATOM 0 H SER A 21 -9.264 -8.194 1.624 1.00 0.00 H new ATOM 0 HA SER A 21 -9.314 -10.442 3.337 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.394 -12.244 1.913 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.767 -11.149 0.597 1.00 0.00 H new ATOM 0 HG SER A 21 -7.820 -12.368 0.198 1.00 0.00 H new ATOM 311 N LYS A 22 -6.941 -9.790 3.669 1.00 0.00 N ATOM 312 CA LYS A 22 -5.531 -9.334 3.852 1.00 0.00 C ATOM 313 C LYS A 22 -4.641 -9.915 2.751 1.00 0.00 C ATOM 314 O LYS A 22 -3.610 -9.366 2.419 1.00 0.00 O ATOM 315 CB LYS A 22 -5.113 -9.868 5.222 1.00 0.00 C ATOM 316 CG LYS A 22 -5.431 -11.361 5.307 1.00 0.00 C ATOM 317 CD LYS A 22 -6.408 -11.609 6.457 1.00 0.00 C ATOM 318 CE LYS A 22 -5.782 -11.134 7.771 1.00 0.00 C ATOM 319 NZ LYS A 22 -6.736 -11.566 8.831 1.00 0.00 N ATOM 0 H LYS A 22 -7.395 -10.155 4.506 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.437 -8.250 3.795 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.047 -9.703 5.378 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.638 -9.328 6.010 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.863 -11.706 4.368 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.515 -11.931 5.464 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.343 -11.079 6.275 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.650 -12.670 6.520 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.797 -11.577 7.922 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.649 -10.052 7.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.375 -11.276 9.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.663 -11.124 8.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.837 -12.601 8.806 1.00 0.00 H new ATOM 333 N ASP A 23 -5.035 -11.018 2.178 1.00 0.00 N ATOM 334 CA ASP A 23 -4.215 -11.626 1.092 1.00 0.00 C ATOM 335 C ASP A 23 -4.671 -11.086 -0.266 1.00 0.00 C ATOM 336 O ASP A 23 -4.061 -11.341 -1.285 1.00 0.00 O ATOM 337 CB ASP A 23 -4.478 -13.130 1.186 1.00 0.00 C ATOM 338 CG ASP A 23 -4.002 -13.812 -0.098 1.00 0.00 C ATOM 339 OD1 ASP A 23 -4.715 -13.734 -1.086 1.00 0.00 O ATOM 340 OD2 ASP A 23 -2.933 -14.400 -0.073 1.00 0.00 O ATOM 0 H ASP A 23 -5.888 -11.525 2.414 1.00 0.00 H new ATOM 0 HA ASP A 23 -3.155 -11.395 1.193 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -3.957 -13.548 2.047 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.542 -13.315 1.336 1.00 0.00 H new ATOM 345 N TRP A 24 -5.740 -10.340 -0.278 1.00 0.00 N ATOM 346 CA TRP A 24 -6.251 -9.774 -1.558 1.00 0.00 C ATOM 347 C TRP A 24 -5.367 -8.611 -2.013 1.00 0.00 C ATOM 348 O TRP A 24 -4.991 -8.520 -3.166 1.00 0.00 O ATOM 349 CB TRP A 24 -7.658 -9.279 -1.227 1.00 0.00 C ATOM 350 CG TRP A 24 -8.500 -9.281 -2.462 1.00 0.00 C ATOM 351 CD1 TRP A 24 -9.586 -10.064 -2.658 1.00 0.00 C ATOM 352 CD2 TRP A 24 -8.352 -8.478 -3.669 1.00 0.00 C ATOM 353 NE1 TRP A 24 -10.112 -9.795 -3.908 1.00 0.00 N ATOM 354 CE2 TRP A 24 -9.387 -8.824 -4.570 1.00 0.00 C ATOM 355 CE3 TRP A 24 -7.429 -7.493 -4.066 1.00 0.00 C ATOM 356 CZ2 TRP A 24 -9.504 -8.215 -5.819 1.00 0.00 C ATOM 357 CZ3 TRP A 24 -7.544 -6.877 -5.325 1.00 0.00 C ATOM 358 CH2 TRP A 24 -8.579 -7.239 -6.199 1.00 0.00 C ATOM 0 H TRP A 24 -6.285 -10.096 0.549 1.00 0.00 H new ATOM 0 HA TRP A 24 -6.251 -10.505 -2.366 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -8.109 -9.918 -0.468 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.611 -8.273 -0.810 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -9.978 -10.782 -1.953 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -10.935 -10.257 -4.294 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -6.628 -7.208 -3.400 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -10.304 -8.496 -6.488 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -6.831 -6.121 -5.620 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -8.661 -6.764 -7.165 1.00 0.00 H new ATOM 369 N CYS A 25 -5.037 -7.716 -1.122 1.00 0.00 N ATOM 370 CA CYS A 25 -4.183 -6.559 -1.519 1.00 0.00 C ATOM 371 C CYS A 25 -2.703 -6.886 -1.297 1.00 0.00 C ATOM 372 O CYS A 25 -1.828 -6.203 -1.789 1.00 0.00 O ATOM 373 CB CYS A 25 -4.626 -5.407 -0.618 1.00 0.00 C ATOM 374 SG CYS A 25 -6.044 -4.575 -1.371 1.00 0.00 S ATOM 0 H CYS A 25 -5.319 -7.735 -0.142 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.293 -6.311 -2.575 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.892 -5.784 0.370 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.807 -4.702 -0.480 1.00 0.00 H new ATOM 379 N CYS A 26 -2.417 -7.925 -0.563 1.00 0.00 N ATOM 380 CA CYS A 26 -0.994 -8.290 -0.315 1.00 0.00 C ATOM 381 C CYS A 26 -0.229 -8.372 -1.641 1.00 0.00 C ATOM 382 O CYS A 26 0.923 -7.995 -1.729 1.00 0.00 O ATOM 383 CB CYS A 26 -1.050 -9.661 0.356 1.00 0.00 C ATOM 384 SG CYS A 26 0.631 -10.277 0.616 1.00 0.00 S ATOM 0 H CYS A 26 -3.106 -8.536 -0.125 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.480 -7.553 0.303 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.574 -9.590 1.309 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.612 -10.359 -0.265 1.00 0.00 H new ATOM 0 HG CYS A 26 0.582 -11.443 1.189 1.00 0.00 H new ATOM 389 N ASP A 27 -0.860 -8.866 -2.672 1.00 0.00 N ATOM 390 CA ASP A 27 -0.167 -8.974 -3.990 1.00 0.00 C ATOM 391 C ASP A 27 -0.279 -7.654 -4.760 1.00 0.00 C ATOM 392 O ASP A 27 0.520 -7.361 -5.628 1.00 0.00 O ATOM 393 CB ASP A 27 -0.904 -10.089 -4.733 1.00 0.00 C ATOM 394 CG ASP A 27 0.041 -11.273 -4.948 1.00 0.00 C ATOM 395 OD1 ASP A 27 0.878 -11.501 -4.090 1.00 0.00 O ATOM 396 OD2 ASP A 27 -0.089 -11.930 -5.967 1.00 0.00 O ATOM 0 H ASP A 27 -1.824 -9.199 -2.660 1.00 0.00 H new ATOM 0 HA ASP A 27 0.896 -9.187 -3.880 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -1.776 -10.406 -4.162 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -1.268 -9.722 -5.693 1.00 0.00 H new ATOM 401 N PHE A 28 -1.267 -6.860 -4.455 1.00 0.00 N ATOM 402 CA PHE A 28 -1.436 -5.565 -5.175 1.00 0.00 C ATOM 403 C PHE A 28 -0.169 -4.704 -5.041 1.00 0.00 C ATOM 404 O PHE A 28 0.491 -4.399 -6.015 1.00 0.00 O ATOM 405 CB PHE A 28 -2.638 -4.898 -4.490 1.00 0.00 C ATOM 406 CG PHE A 28 -2.529 -3.392 -4.584 1.00 0.00 C ATOM 407 CD1 PHE A 28 -2.713 -2.750 -5.814 1.00 0.00 C ATOM 408 CD2 PHE A 28 -2.239 -2.642 -3.439 1.00 0.00 C ATOM 409 CE1 PHE A 28 -2.608 -1.355 -5.898 1.00 0.00 C ATOM 410 CE2 PHE A 28 -2.133 -1.249 -3.523 1.00 0.00 C ATOM 411 CZ PHE A 28 -2.317 -0.605 -4.753 1.00 0.00 C ATOM 0 H PHE A 28 -1.966 -7.051 -3.737 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.599 -5.697 -6.245 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -3.564 -5.232 -4.959 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -2.683 -5.201 -3.444 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -2.936 -3.329 -6.698 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -2.097 -3.138 -2.490 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -2.752 -0.859 -6.846 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -1.909 -0.670 -2.639 1.00 0.00 H new ATOM 0 HZ PHE A 28 -2.234 0.470 -4.818 1.00 0.00 H new ATOM 421 N VAL A 29 0.164 -4.300 -3.846 1.00 0.00 N ATOM 422 CA VAL A 29 1.375 -3.448 -3.655 1.00 0.00 C ATOM 423 C VAL A 29 2.637 -4.185 -4.115 1.00 0.00 C ATOM 424 O VAL A 29 3.600 -3.577 -4.540 1.00 0.00 O ATOM 425 CB VAL A 29 1.430 -3.175 -2.152 1.00 0.00 C ATOM 426 CG1 VAL A 29 1.478 -4.500 -1.391 1.00 0.00 C ATOM 427 CG2 VAL A 29 2.682 -2.357 -1.829 1.00 0.00 C ATOM 0 H VAL A 29 -0.349 -4.522 -2.993 1.00 0.00 H new ATOM 0 HA VAL A 29 1.324 -2.529 -4.239 1.00 0.00 H new ATOM 0 HB VAL A 29 0.542 -2.618 -1.853 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.517 -4.303 -0.320 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.587 -5.084 -1.620 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.365 -5.059 -1.690 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.722 -2.162 -0.757 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.569 -2.915 -2.130 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.648 -1.411 -2.369 1.00 0.00 H new ATOM 437 N LYS A 30 2.646 -5.486 -4.030 1.00 0.00 N ATOM 438 CA LYS A 30 3.851 -6.253 -4.462 1.00 0.00 C ATOM 439 C LYS A 30 3.985 -6.220 -5.989 1.00 0.00 C ATOM 440 O LYS A 30 5.066 -6.355 -6.529 1.00 0.00 O ATOM 441 CB LYS A 30 3.602 -7.681 -3.958 1.00 0.00 C ATOM 442 CG LYS A 30 4.387 -8.686 -4.808 1.00 0.00 C ATOM 443 CD LYS A 30 3.490 -9.204 -5.935 1.00 0.00 C ATOM 444 CE LYS A 30 4.209 -10.324 -6.691 1.00 0.00 C ATOM 445 NZ LYS A 30 3.893 -10.080 -8.126 1.00 0.00 N ATOM 0 H LYS A 30 1.873 -6.052 -3.681 1.00 0.00 H new ATOM 0 HA LYS A 30 4.778 -5.838 -4.065 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.903 -7.764 -2.914 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.537 -7.910 -4.002 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.276 -8.212 -5.224 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.728 -9.516 -4.189 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.550 -9.574 -5.525 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.242 -8.392 -6.618 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.284 -10.295 -6.512 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.859 -11.305 -6.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.351 -10.808 -8.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.863 -10.120 -8.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.244 -9.141 -8.404 1.00 0.00 H new ATOM 459 N ASP A 31 2.898 -6.050 -6.691 1.00 0.00 N ATOM 460 CA ASP A 31 2.970 -6.019 -8.181 1.00 0.00 C ATOM 461 C ASP A 31 3.395 -4.633 -8.679 1.00 0.00 C ATOM 462 O ASP A 31 3.830 -4.477 -9.803 1.00 0.00 O ATOM 463 CB ASP A 31 1.550 -6.338 -8.652 1.00 0.00 C ATOM 464 CG ASP A 31 1.424 -7.837 -8.930 1.00 0.00 C ATOM 465 OD1 ASP A 31 1.881 -8.266 -9.977 1.00 0.00 O ATOM 466 OD2 ASP A 31 0.871 -8.530 -8.092 1.00 0.00 O ATOM 0 H ASP A 31 1.964 -5.931 -6.299 1.00 0.00 H new ATOM 0 HA ASP A 31 3.704 -6.727 -8.565 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.828 -6.037 -7.893 1.00 0.00 H new ATOM 0 HB3 ASP A 31 1.319 -5.770 -9.554 1.00 0.00 H new ATOM 471 N ILE A 32 3.268 -3.623 -7.860 1.00 0.00 N ATOM 472 CA ILE A 32 3.659 -2.252 -8.308 1.00 0.00 C ATOM 473 C ILE A 32 5.134 -1.976 -7.991 1.00 0.00 C ATOM 474 O ILE A 32 5.511 -0.862 -7.687 1.00 0.00 O ATOM 475 CB ILE A 32 2.754 -1.295 -7.529 1.00 0.00 C ATOM 476 CG1 ILE A 32 2.873 -1.574 -6.028 1.00 0.00 C ATOM 477 CG2 ILE A 32 1.302 -1.494 -7.968 1.00 0.00 C ATOM 478 CD1 ILE A 32 2.317 -0.384 -5.243 1.00 0.00 C ATOM 0 H ILE A 32 2.913 -3.686 -6.906 1.00 0.00 H new ATOM 0 HA ILE A 32 3.544 -2.133 -9.385 1.00 0.00 H new ATOM 0 HB ILE A 32 3.060 -0.269 -7.731 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.325 -2.481 -5.771 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.916 -1.745 -5.760 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.657 -0.812 -7.413 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.213 -1.290 -9.035 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.999 -2.522 -7.769 1.00 0.00 H new ATOM 0 HD11 ILE A 32 2.401 -0.582 -4.174 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.884 0.513 -5.492 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.269 -0.234 -5.503 1.00 0.00 H new ATOM 490 N ARG A 33 5.969 -2.978 -8.073 1.00 0.00 N ATOM 491 CA ARG A 33 7.422 -2.774 -7.788 1.00 0.00 C ATOM 492 C ARG A 33 7.615 -1.822 -6.605 1.00 0.00 C ATOM 493 O ARG A 33 8.049 -0.698 -6.768 1.00 0.00 O ATOM 494 CB ARG A 33 7.990 -2.151 -9.063 1.00 0.00 C ATOM 495 CG ARG A 33 8.897 -3.160 -9.770 1.00 0.00 C ATOM 496 CD ARG A 33 8.047 -4.254 -10.426 1.00 0.00 C ATOM 497 NE ARG A 33 8.220 -4.053 -11.895 1.00 0.00 N ATOM 498 CZ ARG A 33 7.392 -3.297 -12.575 1.00 0.00 C ATOM 499 NH1 ARG A 33 6.398 -2.687 -11.984 1.00 0.00 N ATOM 500 NH2 ARG A 33 7.564 -3.146 -13.860 1.00 0.00 N ATOM 0 H ARG A 33 5.708 -3.931 -8.325 1.00 0.00 H new ATOM 0 HA ARG A 33 7.918 -3.708 -7.524 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.178 -1.851 -9.725 1.00 0.00 H new ATOM 0 HB3 ARG A 33 8.553 -1.250 -8.819 1.00 0.00 H new ATOM 0 HG2 ARG A 33 9.500 -2.654 -10.524 1.00 0.00 H new ATOM 0 HG3 ARG A 33 9.589 -3.605 -9.054 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.379 -5.247 -10.122 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.000 -4.166 -10.137 1.00 0.00 H new ATOM 0 HE ARG A 33 8.994 -4.511 -12.377 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.258 -2.796 -10.980 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.763 -2.102 -12.527 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.339 -3.615 -14.329 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.924 -2.559 -14.395 1.00 0.00 H new ATOM 514 N MET A 34 7.303 -2.258 -5.419 1.00 0.00 N ATOM 515 CA MET A 34 7.478 -1.370 -4.233 1.00 0.00 C ATOM 516 C MET A 34 8.136 -2.142 -3.087 1.00 0.00 C ATOM 517 O MET A 34 8.506 -3.290 -3.231 1.00 0.00 O ATOM 518 CB MET A 34 6.062 -0.941 -3.849 1.00 0.00 C ATOM 519 CG MET A 34 5.621 0.218 -4.744 1.00 0.00 C ATOM 520 SD MET A 34 6.467 1.734 -4.232 1.00 0.00 S ATOM 521 CE MET A 34 6.075 2.714 -5.701 1.00 0.00 C ATOM 0 H MET A 34 6.935 -3.188 -5.217 1.00 0.00 H new ATOM 0 HA MET A 34 8.119 -0.515 -4.447 1.00 0.00 H new ATOM 0 HB2 MET A 34 5.374 -1.780 -3.957 1.00 0.00 H new ATOM 0 HB3 MET A 34 6.033 -0.638 -2.802 1.00 0.00 H new ATOM 0 HG2 MET A 34 5.851 -0.005 -5.786 1.00 0.00 H new ATOM 0 HG3 MET A 34 4.541 0.352 -4.678 1.00 0.00 H new ATOM 0 HE1 MET A 34 6.508 3.709 -5.600 1.00 0.00 H new ATOM 0 HE2 MET A 34 6.488 2.227 -6.584 1.00 0.00 H new ATOM 0 HE3 MET A 34 4.993 2.797 -5.805 1.00 0.00 H new ATOM 531 N ASN A 35 8.281 -1.520 -1.949 1.00 0.00 N ATOM 532 CA ASN A 35 8.913 -2.219 -0.792 1.00 0.00 C ATOM 533 C ASN A 35 7.855 -2.556 0.262 1.00 0.00 C ATOM 534 O ASN A 35 7.703 -1.849 1.239 1.00 0.00 O ATOM 535 CB ASN A 35 9.930 -1.224 -0.230 1.00 0.00 C ATOM 536 CG ASN A 35 11.110 -1.095 -1.194 1.00 0.00 C ATOM 537 OD1 ASN A 35 11.550 -0.001 -1.492 1.00 0.00 O ATOM 538 ND2 ASN A 35 11.647 -2.171 -1.699 1.00 0.00 N ATOM 0 H ASN A 35 7.990 -0.559 -1.770 1.00 0.00 H new ATOM 0 HA ASN A 35 9.383 -3.158 -1.085 1.00 0.00 H new ATOM 0 HB2 ASN A 35 9.460 -0.252 -0.083 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.280 -1.559 0.746 1.00 0.00 H new ATOM 0 HD21 ASN A 35 12.435 -2.094 -2.343 1.00 0.00 H new ATOM 0 HD22 ASN A 35 11.279 -3.089 -1.450 1.00 0.00 H new ATOM 545 N PRO A 36 7.156 -3.632 0.024 1.00 0.00 N ATOM 546 CA PRO A 36 6.096 -4.077 0.961 1.00 0.00 C ATOM 547 C PRO A 36 6.714 -4.640 2.244 1.00 0.00 C ATOM 548 O PRO A 36 7.896 -4.914 2.297 1.00 0.00 O ATOM 549 CB PRO A 36 5.366 -5.168 0.185 1.00 0.00 C ATOM 550 CG PRO A 36 6.371 -5.679 -0.798 1.00 0.00 C ATOM 551 CD PRO A 36 7.287 -4.530 -1.128 1.00 0.00 C ATOM 0 HA PRO A 36 5.435 -3.268 1.274 1.00 0.00 H new ATOM 0 HB2 PRO A 36 5.023 -5.962 0.848 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.485 -4.772 -0.320 1.00 0.00 H new ATOM 0 HG2 PRO A 36 6.934 -6.512 -0.377 1.00 0.00 H new ATOM 0 HG3 PRO A 36 5.878 -6.050 -1.697 1.00 0.00 H new ATOM 0 HD2 PRO A 36 8.316 -4.864 -1.259 1.00 0.00 H new ATOM 0 HD3 PRO A 36 6.992 -4.037 -2.054 1.00 0.00 H new ATOM 559 N PRO A 37 5.884 -4.790 3.237 1.00 0.00 N ATOM 560 CA PRO A 37 6.342 -5.324 4.541 1.00 0.00 C ATOM 561 C PRO A 37 6.542 -6.840 4.458 1.00 0.00 C ATOM 562 O PRO A 37 5.865 -7.526 3.718 1.00 0.00 O ATOM 563 CB PRO A 37 5.198 -4.984 5.489 1.00 0.00 C ATOM 564 CG PRO A 37 3.986 -4.875 4.617 1.00 0.00 C ATOM 565 CD PRO A 37 4.452 -4.476 3.239 1.00 0.00 C ATOM 0 HA PRO A 37 7.296 -4.906 4.862 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.070 -5.758 6.246 1.00 0.00 H new ATOM 0 HB3 PRO A 37 5.389 -4.050 6.017 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.453 -5.825 4.581 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.292 -4.135 5.016 1.00 0.00 H new ATOM 0 HD2 PRO A 37 3.922 -5.030 2.464 1.00 0.00 H new ATOM 0 HD3 PRO A 37 4.277 -3.417 3.051 1.00 0.00 H new