USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 209 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 15 CYS SG : rot 90:sc= -0.398 USER MOD Set 1.2: A 18 CYS SG : rot -40:sc= 0.19 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.625 K(o=-2.9,f=-9!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -3.33! K(o=-2.9!,f=-8.2) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 165:sc= -0.894 USER MOD Single : A 14 LYS NZ :NH3+ 160:sc= 1.14 (180deg=0.835) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 85:sc= 1.13 USER MOD Single : A 32 HIS : no HD1:sc= -1.21 K(o=-1.2,f=-0.15) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.882 -6.650 -1.309 1.00 0.00 N ATOM 103 CA LYS A 11 -6.496 -5.329 -1.278 1.00 0.00 C ATOM 104 C LYS A 11 -6.746 -4.812 -2.691 1.00 0.00 C ATOM 105 O LYS A 11 -6.031 -5.146 -3.636 1.00 0.00 O ATOM 106 CB LYS A 11 -5.605 -4.347 -0.515 1.00 0.00 C ATOM 107 CG LYS A 11 -5.167 -4.855 0.848 1.00 0.00 C ATOM 108 CD LYS A 11 -6.151 -4.457 1.934 1.00 0.00 C ATOM 109 CE LYS A 11 -7.233 -5.510 2.119 1.00 0.00 C ATOM 110 NZ LYS A 11 -6.810 -6.581 3.063 1.00 0.00 N ATOM 0 HA LYS A 11 -7.454 -5.414 -0.766 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.720 -4.131 -1.114 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.141 -3.407 -0.388 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.074 -5.941 0.820 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.181 -4.457 1.086 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.618 -4.312 2.874 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.611 -3.502 1.678 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.141 -5.036 2.491 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.477 -5.953 1.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.575 -7.279 3.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.958 -7.051 2.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.601 -6.162 3.992 1.00 0.00 H new ATOM 124 N PRO A 12 -7.784 -3.975 -2.841 1.00 0.00 N ATOM 125 CA PRO A 12 -8.151 -3.393 -4.136 1.00 0.00 C ATOM 126 C PRO A 12 -7.130 -2.370 -4.621 1.00 0.00 C ATOM 127 O PRO A 12 -6.981 -2.149 -5.823 1.00 0.00 O ATOM 128 CB PRO A 12 -9.494 -2.715 -3.852 1.00 0.00 C ATOM 129 CG PRO A 12 -9.469 -2.421 -2.392 1.00 0.00 C ATOM 130 CD PRO A 12 -8.679 -3.533 -1.759 1.00 0.00 C ATOM 0 HA PRO A 12 -8.196 -4.145 -4.923 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.609 -1.803 -4.438 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.329 -3.367 -4.110 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.006 -1.454 -2.197 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.479 -2.379 -1.985 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.119 -3.184 -0.891 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.326 -4.341 -1.417 1.00 0.00 H new ATOM 138 N TYR A 13 -6.429 -1.748 -3.679 1.00 0.00 N ATOM 139 CA TYR A 13 -5.423 -0.746 -4.011 1.00 0.00 C ATOM 140 C TYR A 13 -4.079 -1.093 -3.378 1.00 0.00 C ATOM 141 O TYR A 13 -3.979 -1.277 -2.165 1.00 0.00 O ATOM 142 CB TYR A 13 -5.877 0.638 -3.544 1.00 0.00 C ATOM 143 CG TYR A 13 -7.118 1.138 -4.249 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.029 1.796 -5.469 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.378 0.951 -3.695 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.160 2.256 -6.117 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.515 1.406 -4.336 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.400 2.058 -5.546 1.00 0.00 C ATOM 149 OH TYR A 13 -10.529 2.513 -6.189 1.00 0.00 O ATOM 0 H TYR A 13 -6.539 -1.920 -2.680 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.302 -0.735 -5.094 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.067 0.606 -2.471 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.067 1.350 -3.703 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.060 1.951 -5.919 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.471 0.441 -2.747 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.073 2.767 -7.064 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.487 1.252 -3.892 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.322 2.095 -5.793 1.00 0.00 H new ATOM 159 N LYS A 14 -3.046 -1.180 -4.209 1.00 0.00 N ATOM 160 CA LYS A 14 -1.706 -1.503 -3.734 1.00 0.00 C ATOM 161 C LYS A 14 -0.698 -0.456 -4.197 1.00 0.00 C ATOM 162 O LYS A 14 -0.928 0.252 -5.177 1.00 0.00 O ATOM 163 CB LYS A 14 -1.285 -2.887 -4.232 1.00 0.00 C ATOM 164 CG LYS A 14 0.026 -3.375 -3.639 1.00 0.00 C ATOM 165 CD LYS A 14 0.560 -4.585 -4.387 1.00 0.00 C ATOM 166 CE LYS A 14 1.248 -4.180 -5.682 1.00 0.00 C ATOM 167 NZ LYS A 14 2.673 -3.809 -5.460 1.00 0.00 N ATOM 0 H LYS A 14 -3.111 -1.031 -5.216 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.725 -1.507 -2.644 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.071 -3.604 -3.994 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.195 -2.861 -5.318 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.762 -2.572 -3.671 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.121 -3.631 -2.590 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.264 -5.125 -3.753 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.260 -5.269 -4.607 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.194 -5.003 -6.395 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.718 -3.337 -6.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.192 -3.869 -6.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.726 -2.837 -5.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.098 -4.462 -4.771 1.00 0.00 H new ATOM 181 N CYS A 15 0.422 -0.364 -3.486 1.00 0.00 N ATOM 182 CA CYS A 15 1.466 0.595 -3.824 1.00 0.00 C ATOM 183 C CYS A 15 2.506 -0.036 -4.745 1.00 0.00 C ATOM 184 O CYS A 15 2.974 -1.147 -4.500 1.00 0.00 O ATOM 185 CB CYS A 15 2.142 1.114 -2.553 1.00 0.00 C ATOM 186 SG CYS A 15 3.019 2.696 -2.770 1.00 0.00 S ATOM 0 H CYS A 15 0.629 -0.943 -2.672 1.00 0.00 H new ATOM 0 HA CYS A 15 1.002 1.431 -4.348 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.387 1.233 -1.776 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.849 0.364 -2.199 1.00 0.00 H new ATOM 0 HG CYS A 15 2.205 3.680 -2.528 1.00 0.00 H new ATOM 191 N GLU A 16 2.864 0.683 -5.805 1.00 0.00 N ATOM 192 CA GLU A 16 3.848 0.193 -6.763 1.00 0.00 C ATOM 193 C GLU A 16 5.222 0.797 -6.488 1.00 0.00 C ATOM 194 O GLU A 16 6.171 0.574 -7.239 1.00 0.00 O ATOM 195 CB GLU A 16 3.411 0.522 -8.191 1.00 0.00 C ATOM 196 CG GLU A 16 2.449 -0.494 -8.783 1.00 0.00 C ATOM 197 CD GLU A 16 1.603 0.084 -9.901 1.00 0.00 C ATOM 198 OE1 GLU A 16 1.394 1.315 -9.911 1.00 0.00 O ATOM 199 OE2 GLU A 16 1.151 -0.695 -10.766 1.00 0.00 O ATOM 0 H GLU A 16 2.487 1.606 -6.021 1.00 0.00 H new ATOM 0 HA GLU A 16 3.917 -0.889 -6.653 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.939 1.505 -8.200 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.294 0.587 -8.826 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.014 -1.345 -9.163 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.796 -0.871 -7.996 1.00 0.00 H new ATOM 206 N GLU A 17 5.319 1.564 -5.406 1.00 0.00 N ATOM 207 CA GLU A 17 6.576 2.202 -5.033 1.00 0.00 C ATOM 208 C GLU A 17 7.343 1.346 -4.028 1.00 0.00 C ATOM 209 O GLU A 17 8.552 1.152 -4.155 1.00 0.00 O ATOM 210 CB GLU A 17 6.315 3.589 -4.443 1.00 0.00 C ATOM 211 CG GLU A 17 6.104 4.667 -5.494 1.00 0.00 C ATOM 212 CD GLU A 17 7.407 5.157 -6.096 1.00 0.00 C ATOM 213 OE1 GLU A 17 8.365 4.359 -6.166 1.00 0.00 O ATOM 214 OE2 GLU A 17 7.468 6.338 -6.497 1.00 0.00 O ATOM 0 H GLU A 17 4.543 1.758 -4.773 1.00 0.00 H new ATOM 0 HA GLU A 17 7.182 2.306 -5.933 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.435 3.542 -3.801 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.157 3.870 -3.810 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.466 4.277 -6.287 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.576 5.508 -5.045 1.00 0.00 H new ATOM 221 N CYS A 18 6.631 0.838 -3.028 1.00 0.00 N ATOM 222 CA CYS A 18 7.242 0.004 -2.000 1.00 0.00 C ATOM 223 C CYS A 18 6.530 -1.342 -1.896 1.00 0.00 C ATOM 224 O CYS A 18 7.169 -2.389 -1.809 1.00 0.00 O ATOM 225 CB CYS A 18 7.206 0.718 -0.647 1.00 0.00 C ATOM 226 SG CYS A 18 5.535 1.198 -0.104 1.00 0.00 S ATOM 0 H CYS A 18 5.630 0.989 -2.908 1.00 0.00 H new ATOM 0 HA CYS A 18 8.280 -0.175 -2.282 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.649 0.067 0.107 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.829 1.611 -0.703 1.00 0.00 H new ATOM 0 HG CYS A 18 4.860 1.645 -1.121 1.00 0.00 H new ATOM 231 N GLY A 19 5.201 -1.304 -1.908 1.00 0.00 N ATOM 232 CA GLY A 19 4.423 -2.526 -1.814 1.00 0.00 C ATOM 233 C GLY A 19 3.549 -2.564 -0.577 1.00 0.00 C ATOM 234 O GLY A 19 3.839 -3.289 0.376 1.00 0.00 O ATOM 0 H GLY A 19 4.649 -0.449 -1.981 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.796 -2.623 -2.701 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.097 -3.382 -1.805 1.00 0.00 H new ATOM 238 N LYS A 20 2.476 -1.781 -0.588 1.00 0.00 N ATOM 239 CA LYS A 20 1.556 -1.727 0.542 1.00 0.00 C ATOM 240 C LYS A 20 0.117 -1.942 0.083 1.00 0.00 C ATOM 241 O LYS A 20 -0.205 -1.755 -1.090 1.00 0.00 O ATOM 242 CB LYS A 20 1.677 -0.382 1.261 1.00 0.00 C ATOM 243 CG LYS A 20 1.255 -0.431 2.719 1.00 0.00 C ATOM 244 CD LYS A 20 2.277 -1.164 3.571 1.00 0.00 C ATOM 245 CE LYS A 20 1.877 -1.170 5.039 1.00 0.00 C ATOM 246 NZ LYS A 20 2.888 -1.861 5.886 1.00 0.00 N ATOM 0 H LYS A 20 2.222 -1.174 -1.368 1.00 0.00 H new ATOM 0 HA LYS A 20 1.822 -2.527 1.233 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.710 -0.040 1.202 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.067 0.355 0.740 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.127 0.584 3.096 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.288 -0.927 2.802 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.379 -2.190 3.216 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.252 -0.690 3.460 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.753 -0.144 5.386 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.911 -1.663 5.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.579 -1.844 6.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.989 -2.847 5.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.804 -1.375 5.800 1.00 0.00 H new ATOM 260 N GLY A 21 -0.745 -2.335 1.016 1.00 0.00 N ATOM 261 CA GLY A 21 -2.139 -2.568 0.687 1.00 0.00 C ATOM 262 C GLY A 21 -3.072 -1.624 1.419 1.00 0.00 C ATOM 263 O GLY A 21 -2.885 -1.349 2.604 1.00 0.00 O ATOM 0 H GLY A 21 -0.503 -2.496 1.994 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.280 -2.453 -0.388 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.401 -3.597 0.934 1.00 0.00 H new ATOM 267 N PHE A 22 -4.079 -1.123 0.710 1.00 0.00 N ATOM 268 CA PHE A 22 -5.044 -0.202 1.299 1.00 0.00 C ATOM 269 C PHE A 22 -6.460 -0.527 0.834 1.00 0.00 C ATOM 270 O PHE A 22 -6.653 -1.250 -0.144 1.00 0.00 O ATOM 271 CB PHE A 22 -4.693 1.241 0.931 1.00 0.00 C ATOM 272 CG PHE A 22 -3.229 1.553 1.057 1.00 0.00 C ATOM 273 CD1 PHE A 22 -2.332 1.133 0.089 1.00 0.00 C ATOM 274 CD2 PHE A 22 -2.751 2.266 2.145 1.00 0.00 C ATOM 275 CE1 PHE A 22 -0.984 1.418 0.202 1.00 0.00 C ATOM 276 CE2 PHE A 22 -1.404 2.554 2.263 1.00 0.00 C ATOM 277 CZ PHE A 22 -0.520 2.129 1.291 1.00 0.00 C ATOM 0 H PHE A 22 -4.248 -1.339 -0.272 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.002 -0.314 2.382 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.010 1.434 -0.094 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.257 1.918 1.572 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.690 0.576 -0.764 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.438 2.600 2.909 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.295 1.085 -0.560 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.043 3.111 3.115 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.533 2.352 1.382 1.00 0.00 H new ATOM 287 N ILE A 23 -7.447 0.011 1.542 1.00 0.00 N ATOM 288 CA ILE A 23 -8.846 -0.221 1.202 1.00 0.00 C ATOM 289 C ILE A 23 -9.414 0.938 0.390 1.00 0.00 C ATOM 290 O ILE A 23 -9.930 0.743 -0.711 1.00 0.00 O ATOM 291 CB ILE A 23 -9.706 -0.419 2.464 1.00 0.00 C ATOM 292 CG1 ILE A 23 -9.020 -1.387 3.429 1.00 0.00 C ATOM 293 CG2 ILE A 23 -11.089 -0.930 2.087 1.00 0.00 C ATOM 294 CD1 ILE A 23 -9.341 -1.120 4.883 1.00 0.00 C ATOM 0 H ILE A 23 -7.304 0.611 2.355 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.879 -1.131 0.603 1.00 0.00 H new ATOM 0 HB ILE A 23 -9.819 0.543 2.964 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.317 -2.406 3.181 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -7.941 -1.326 3.286 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.685 -1.065 2.989 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -11.578 -0.208 1.434 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -10.995 -1.884 1.568 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.820 -1.844 5.509 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.019 -0.113 5.148 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.416 -1.210 5.041 1.00 0.00 H new ATOM 306 N CYS A 24 -9.313 2.143 0.939 1.00 0.00 N ATOM 307 CA CYS A 24 -9.816 3.335 0.264 1.00 0.00 C ATOM 308 C CYS A 24 -8.720 3.990 -0.570 1.00 0.00 C ATOM 309 O CYS A 24 -7.537 3.698 -0.398 1.00 0.00 O ATOM 310 CB CYS A 24 -10.361 4.333 1.287 1.00 0.00 C ATOM 311 SG CYS A 24 -11.932 3.840 2.034 1.00 0.00 S ATOM 0 H CYS A 24 -8.888 2.321 1.849 1.00 0.00 H new ATOM 0 HA CYS A 24 -10.623 3.032 -0.403 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.622 4.468 2.077 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -10.489 5.301 0.802 1.00 0.00 H new ATOM 0 HG CYS A 24 -12.310 4.746 2.886 1.00 0.00 H new ATOM 317 N ARG A 25 -9.123 4.876 -1.475 1.00 0.00 N ATOM 318 CA ARG A 25 -8.176 5.571 -2.338 1.00 0.00 C ATOM 319 C ARG A 25 -7.406 6.633 -1.558 1.00 0.00 C ATOM 320 O ARG A 25 -6.176 6.676 -1.597 1.00 0.00 O ATOM 321 CB ARG A 25 -8.907 6.219 -3.516 1.00 0.00 C ATOM 322 CG ARG A 25 -9.483 5.215 -4.501 1.00 0.00 C ATOM 323 CD ARG A 25 -10.903 4.820 -4.127 1.00 0.00 C ATOM 324 NE ARG A 25 -11.763 5.985 -3.934 1.00 0.00 N ATOM 325 CZ ARG A 25 -12.882 5.961 -3.219 1.00 0.00 C ATOM 326 NH1 ARG A 25 -13.275 4.839 -2.633 1.00 0.00 N ATOM 327 NH2 ARG A 25 -13.611 7.062 -3.089 1.00 0.00 N ATOM 0 H ARG A 25 -10.099 5.129 -1.629 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.465 4.838 -2.719 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.714 6.844 -3.133 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.217 6.878 -4.043 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.475 5.642 -5.504 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.852 4.327 -4.528 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.321 4.187 -4.909 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.885 4.227 -3.213 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.489 6.865 -4.372 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.718 3.990 -2.730 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -14.135 4.824 -2.085 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -13.312 7.928 -3.538 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -14.470 7.043 -2.540 1.00 0.00 H new ATOM 341 N ARG A 26 -8.138 7.487 -0.851 1.00 0.00 N ATOM 342 CA ARG A 26 -7.525 8.549 -0.063 1.00 0.00 C ATOM 343 C ARG A 26 -6.271 8.045 0.646 1.00 0.00 C ATOM 344 O ARG A 26 -5.200 8.641 0.532 1.00 0.00 O ATOM 345 CB ARG A 26 -8.521 9.092 0.964 1.00 0.00 C ATOM 346 CG ARG A 26 -9.429 10.180 0.416 1.00 0.00 C ATOM 347 CD ARG A 26 -10.462 9.611 -0.544 1.00 0.00 C ATOM 348 NE ARG A 26 -11.535 10.563 -0.820 1.00 0.00 N ATOM 349 CZ ARG A 26 -12.279 10.534 -1.920 1.00 0.00 C ATOM 350 NH1 ARG A 26 -12.067 9.606 -2.843 1.00 0.00 N ATOM 351 NH2 ARG A 26 -13.237 11.435 -2.099 1.00 0.00 N ATOM 0 H ARG A 26 -9.157 7.464 -0.808 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.240 9.352 -0.742 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -9.135 8.270 1.332 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -7.970 9.486 1.818 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -9.935 10.683 1.240 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.829 10.932 -0.097 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -9.974 9.333 -1.478 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -10.886 8.699 -0.122 1.00 0.00 H new ATOM 0 HE ARG A 26 -11.723 11.290 -0.130 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -11.331 8.912 -2.709 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -12.640 9.586 -3.687 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -13.403 12.151 -1.391 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -13.808 11.412 -2.944 1.00 0.00 H new ATOM 365 N ASP A 27 -6.412 6.945 1.377 1.00 0.00 N ATOM 366 CA ASP A 27 -5.291 6.361 2.104 1.00 0.00 C ATOM 367 C ASP A 27 -4.093 6.157 1.182 1.00 0.00 C ATOM 368 O ASP A 27 -2.988 6.618 1.471 1.00 0.00 O ATOM 369 CB ASP A 27 -5.702 5.027 2.730 1.00 0.00 C ATOM 370 CG ASP A 27 -4.893 4.695 3.968 1.00 0.00 C ATOM 371 OD1 ASP A 27 -3.751 5.189 4.081 1.00 0.00 O ATOM 372 OD2 ASP A 27 -5.402 3.943 4.825 1.00 0.00 O ATOM 0 H ASP A 27 -7.292 6.440 1.482 1.00 0.00 H new ATOM 0 HA ASP A 27 -5.003 7.052 2.896 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.760 5.061 2.989 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.580 4.231 1.995 1.00 0.00 H new ATOM 377 N LEU A 28 -4.319 5.462 0.072 1.00 0.00 N ATOM 378 CA LEU A 28 -3.257 5.196 -0.893 1.00 0.00 C ATOM 379 C LEU A 28 -2.484 6.470 -1.217 1.00 0.00 C ATOM 380 O LEU A 28 -1.290 6.573 -0.932 1.00 0.00 O ATOM 381 CB LEU A 28 -3.843 4.601 -2.174 1.00 0.00 C ATOM 382 CG LEU A 28 -2.870 4.429 -3.341 1.00 0.00 C ATOM 383 CD1 LEU A 28 -1.705 3.538 -2.937 1.00 0.00 C ATOM 384 CD2 LEU A 28 -3.587 3.854 -4.554 1.00 0.00 C ATOM 0 H LEU A 28 -5.227 5.073 -0.182 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.567 4.478 -0.449 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.269 3.626 -1.936 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.665 5.237 -2.503 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.476 5.410 -3.608 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.023 3.427 -3.780 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.175 3.990 -2.098 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.081 2.558 -2.643 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.879 3.739 -5.374 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.009 2.882 -4.300 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.387 4.529 -4.858 1.00 0.00 H new ATOM 396 N TYR A 29 -3.172 7.438 -1.812 1.00 0.00 N ATOM 397 CA TYR A 29 -2.549 8.706 -2.175 1.00 0.00 C ATOM 398 C TYR A 29 -1.832 9.323 -0.978 1.00 0.00 C ATOM 399 O TYR A 29 -0.691 9.774 -1.087 1.00 0.00 O ATOM 400 CB TYR A 29 -3.600 9.679 -2.711 1.00 0.00 C ATOM 401 CG TYR A 29 -4.354 9.155 -3.912 1.00 0.00 C ATOM 402 CD1 TYR A 29 -3.681 8.766 -5.064 1.00 0.00 C ATOM 403 CD2 TYR A 29 -5.739 9.048 -3.896 1.00 0.00 C ATOM 404 CE1 TYR A 29 -4.365 8.288 -6.164 1.00 0.00 C ATOM 405 CE2 TYR A 29 -6.432 8.569 -4.991 1.00 0.00 C ATOM 406 CZ TYR A 29 -5.740 8.191 -6.123 1.00 0.00 C ATOM 407 OH TYR A 29 -6.426 7.713 -7.216 1.00 0.00 O ATOM 0 H TYR A 29 -4.161 7.369 -2.053 1.00 0.00 H new ATOM 0 HA TYR A 29 -1.813 8.510 -2.955 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.311 9.906 -1.917 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.112 10.616 -2.979 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.604 8.839 -5.099 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.284 9.345 -3.012 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.826 7.992 -7.052 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.509 8.491 -4.961 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.387 7.708 -7.023 1.00 0.00 H new ATOM 417 N THR A 30 -2.509 9.339 0.166 1.00 0.00 N ATOM 418 CA THR A 30 -1.939 9.900 1.384 1.00 0.00 C ATOM 419 C THR A 30 -0.548 9.336 1.651 1.00 0.00 C ATOM 420 O THR A 30 0.339 10.044 2.129 1.00 0.00 O ATOM 421 CB THR A 30 -2.836 9.622 2.605 1.00 0.00 C ATOM 422 OG1 THR A 30 -4.182 10.025 2.326 1.00 0.00 O ATOM 423 CG2 THR A 30 -2.324 10.361 3.832 1.00 0.00 C ATOM 0 H THR A 30 -3.454 8.969 0.274 1.00 0.00 H new ATOM 0 HA THR A 30 -1.869 10.977 1.232 1.00 0.00 H new ATOM 0 HB THR A 30 -2.813 8.552 2.809 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.649 9.303 1.856 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.973 10.149 4.681 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.310 10.031 4.059 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.321 11.433 3.636 1.00 0.00 H new ATOM 431 N HIS A 31 -0.363 8.058 1.338 1.00 0.00 N ATOM 432 CA HIS A 31 0.922 7.398 1.543 1.00 0.00 C ATOM 433 C HIS A 31 1.981 7.970 0.606 1.00 0.00 C ATOM 434 O HIS A 31 3.037 8.424 1.049 1.00 0.00 O ATOM 435 CB HIS A 31 0.787 5.892 1.321 1.00 0.00 C ATOM 436 CG HIS A 31 2.102 5.184 1.199 1.00 0.00 C ATOM 437 ND1 HIS A 31 3.144 5.376 2.081 1.00 0.00 N ATOM 438 CD2 HIS A 31 2.539 4.280 0.293 1.00 0.00 C ATOM 439 CE1 HIS A 31 4.167 4.622 1.721 1.00 0.00 C ATOM 440 NE2 HIS A 31 3.826 3.946 0.639 1.00 0.00 N ATOM 0 H HIS A 31 -1.086 7.458 0.941 1.00 0.00 H new ATOM 0 HA HIS A 31 1.236 7.579 2.571 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.226 5.460 2.150 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.204 5.717 0.417 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.980 3.893 -0.546 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.120 4.568 2.226 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.421 3.284 0.141 1.00 0.00 H new ATOM 448 N HIS A 32 1.693 7.944 -0.691 1.00 0.00 N ATOM 449 CA HIS A 32 2.622 8.459 -1.691 1.00 0.00 C ATOM 450 C HIS A 32 3.304 9.730 -1.195 1.00 0.00 C ATOM 451 O HIS A 32 4.447 10.013 -1.553 1.00 0.00 O ATOM 452 CB HIS A 32 1.888 8.740 -3.003 1.00 0.00 C ATOM 453 CG HIS A 32 2.783 8.736 -4.203 1.00 0.00 C ATOM 454 ND1 HIS A 32 2.609 9.585 -5.275 1.00 0.00 N ATOM 455 CD2 HIS A 32 3.867 7.980 -4.496 1.00 0.00 C ATOM 456 CE1 HIS A 32 3.545 9.351 -6.177 1.00 0.00 C ATOM 457 NE2 HIS A 32 4.323 8.382 -5.728 1.00 0.00 N ATOM 0 H HIS A 32 0.824 7.572 -1.074 1.00 0.00 H new ATOM 0 HA HIS A 32 3.386 7.701 -1.865 1.00 0.00 H new ATOM 0 HB2 HIS A 32 1.107 7.992 -3.140 1.00 0.00 H new ATOM 0 HB3 HIS A 32 1.393 9.709 -2.933 1.00 0.00 H new ATOM 0 HD2 HIS A 32 4.294 7.205 -3.877 1.00 0.00 H new ATOM 0 HE1 HIS A 32 3.656 9.864 -7.121 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.131 7.995 -6.217 1.00 0.00 H new ATOM 465 N MET A 33 2.595 10.493 -0.369 1.00 0.00 N ATOM 466 CA MET A 33 3.134 11.733 0.177 1.00 0.00 C ATOM 467 C MET A 33 4.594 11.560 0.582 1.00 0.00 C ATOM 468 O MET A 33 5.447 12.377 0.232 1.00 0.00 O ATOM 469 CB MET A 33 2.308 12.186 1.382 1.00 0.00 C ATOM 470 CG MET A 33 0.933 12.719 1.012 1.00 0.00 C ATOM 471 SD MET A 33 -0.188 12.790 2.422 1.00 0.00 S ATOM 472 CE MET A 33 -1.292 14.104 1.912 1.00 0.00 C ATOM 0 H MET A 33 1.647 10.274 -0.063 1.00 0.00 H new ATOM 0 HA MET A 33 3.079 12.496 -0.599 1.00 0.00 H new ATOM 0 HB2 MET A 33 2.191 11.347 2.068 1.00 0.00 H new ATOM 0 HB3 MET A 33 2.857 12.961 1.917 1.00 0.00 H new ATOM 0 HG2 MET A 33 1.037 13.717 0.585 1.00 0.00 H new ATOM 0 HG3 MET A 33 0.498 12.086 0.239 1.00 0.00 H new ATOM 0 HE1 MET A 33 -2.045 14.267 2.683 1.00 0.00 H new ATOM 0 HE2 MET A 33 -0.722 15.021 1.762 1.00 0.00 H new ATOM 0 HE3 MET A 33 -1.783 13.826 0.979 1.00 0.00 H new ATOM 482 N VAL A 34 4.876 10.493 1.322 1.00 0.00 N ATOM 483 CA VAL A 34 6.233 10.213 1.775 1.00 0.00 C ATOM 484 C VAL A 34 7.115 9.758 0.617 1.00 0.00 C ATOM 485 O VAL A 34 8.335 9.926 0.648 1.00 0.00 O ATOM 486 CB VAL A 34 6.247 9.132 2.872 1.00 0.00 C ATOM 487 CG1 VAL A 34 5.301 9.506 4.003 1.00 0.00 C ATOM 488 CG2 VAL A 34 5.883 7.775 2.288 1.00 0.00 C ATOM 0 H VAL A 34 4.182 9.808 1.621 1.00 0.00 H new ATOM 0 HA VAL A 34 6.628 11.142 2.186 1.00 0.00 H new ATOM 0 HB VAL A 34 7.255 9.067 3.281 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.324 8.730 4.768 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.612 10.455 4.439 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.287 9.601 3.613 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.898 7.023 3.077 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.886 7.823 1.851 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.604 7.505 1.517 1.00 0.00 H new ATOM 498 N HIS A 35 6.491 9.181 -0.404 1.00 0.00 N ATOM 499 CA HIS A 35 7.219 8.702 -1.574 1.00 0.00 C ATOM 500 C HIS A 35 7.724 9.870 -2.415 1.00 0.00 C ATOM 501 O HIS A 35 8.810 9.811 -2.992 1.00 0.00 O ATOM 502 CB HIS A 35 6.325 7.796 -2.422 1.00 0.00 C ATOM 503 CG HIS A 35 6.400 6.351 -2.037 1.00 0.00 C ATOM 504 ND1 HIS A 35 7.591 5.671 -1.893 1.00 0.00 N ATOM 505 CD2 HIS A 35 5.422 5.456 -1.764 1.00 0.00 C ATOM 506 CE1 HIS A 35 7.342 4.420 -1.550 1.00 0.00 C ATOM 507 NE2 HIS A 35 6.033 4.263 -1.464 1.00 0.00 N ATOM 0 H HIS A 35 5.483 9.033 -0.445 1.00 0.00 H new ATOM 0 HA HIS A 35 8.079 8.129 -1.227 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.292 8.134 -2.335 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.607 7.899 -3.470 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.519 6.071 -2.030 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.359 5.645 -1.779 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.083 3.655 -1.370 1.00 0.00 H new ATOM 515 N THR A 36 6.927 10.933 -2.482 1.00 0.00 N ATOM 516 CA THR A 36 7.292 12.114 -3.254 1.00 0.00 C ATOM 517 C THR A 36 7.967 13.160 -2.373 1.00 0.00 C ATOM 518 O THR A 36 8.767 13.964 -2.850 1.00 0.00 O ATOM 519 CB THR A 36 6.061 12.746 -3.930 1.00 0.00 C ATOM 520 OG1 THR A 36 6.453 13.900 -4.682 1.00 0.00 O ATOM 521 CG2 THR A 36 5.018 13.140 -2.894 1.00 0.00 C ATOM 0 H THR A 36 6.025 10.999 -2.011 1.00 0.00 H new ATOM 0 HA THR A 36 7.991 11.785 -4.023 1.00 0.00 H new ATOM 0 HB THR A 36 5.623 12.007 -4.601 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.665 14.295 -5.110 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.158 13.584 -3.395 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.700 12.255 -2.343 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.448 13.863 -2.201 1.00 0.00 H new