USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 208 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 11 CYS SG : rot 100:sc= 0.289 USER MOD Set 1.2: A 14 CYS SG : rot -67:sc= -0.137 USER MOD Set 1.3: A 16 LYS NZ :NH3+ -167:sc= 0.0294 (180deg=0) USER MOD Set 1.4: A 30 HIS : no HD1:sc= -1.34 K(o=-1.2,f=0.67) USER MOD Set 1.5: A 34 CYS SG : rot 140:sc=-0.00674 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 147:sc= -1.59 (180deg=-2.56!) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.234 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-0.66) USER MOD ----------------------------------------------------------------- ATOM 102 N ARG A 9 -2.325 3.552 -4.719 1.00 0.00 N ATOM 103 CA ARG A 9 -2.706 4.203 -3.472 1.00 0.00 C ATOM 104 C ARG A 9 -3.739 3.370 -2.718 1.00 0.00 C ATOM 105 O ARG A 9 -4.374 3.853 -1.781 1.00 0.00 O ATOM 106 CB ARG A 9 -3.266 5.599 -3.752 1.00 0.00 C ATOM 107 CG ARG A 9 -3.040 6.584 -2.616 1.00 0.00 C ATOM 108 CD ARG A 9 -1.598 7.064 -2.574 1.00 0.00 C ATOM 109 NE ARG A 9 -1.287 7.964 -3.681 1.00 0.00 N ATOM 110 CZ ARG A 9 -0.141 8.626 -3.790 1.00 0.00 C ATOM 111 NH1 ARG A 9 0.798 8.489 -2.864 1.00 0.00 N ATOM 112 NH2 ARG A 9 0.068 9.427 -4.827 1.00 0.00 N ATOM 0 HA ARG A 9 -1.815 4.294 -2.851 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.805 5.991 -4.659 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.336 5.520 -3.946 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.706 7.439 -2.736 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.295 6.112 -1.667 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.414 7.575 -1.629 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.929 6.204 -2.607 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.988 8.091 -4.411 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.641 7.874 -2.066 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.677 8.999 -2.950 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.652 9.535 -5.541 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.949 9.935 -4.910 1.00 0.00 H new ATOM 126 N SER A 10 -3.899 2.119 -3.132 1.00 0.00 N ATOM 127 CA SER A 10 -4.857 1.221 -2.498 1.00 0.00 C ATOM 128 C SER A 10 -4.417 -0.233 -2.642 1.00 0.00 C ATOM 129 O SER A 10 -3.441 -0.534 -3.330 1.00 0.00 O ATOM 130 CB SER A 10 -6.246 1.407 -3.111 1.00 0.00 C ATOM 131 OG SER A 10 -6.155 1.807 -4.468 1.00 0.00 O ATOM 0 H SER A 10 -3.378 1.703 -3.904 1.00 0.00 H new ATOM 0 HA SER A 10 -4.900 1.467 -1.437 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.806 0.475 -3.040 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.800 2.155 -2.544 1.00 0.00 H new ATOM 0 HG SER A 10 -7.056 1.918 -4.838 1.00 0.00 H new ATOM 137 N CYS A 11 -5.143 -1.133 -1.987 1.00 0.00 N ATOM 138 CA CYS A 11 -4.829 -2.556 -2.039 1.00 0.00 C ATOM 139 C CYS A 11 -5.861 -3.309 -2.874 1.00 0.00 C ATOM 140 O CYS A 11 -6.892 -3.757 -2.374 1.00 0.00 O ATOM 141 CB CYS A 11 -4.774 -3.140 -0.626 1.00 0.00 C ATOM 142 SG CYS A 11 -3.774 -4.655 -0.487 1.00 0.00 S ATOM 0 H CYS A 11 -5.954 -0.902 -1.413 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.852 -2.671 -2.509 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.370 -2.387 0.051 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.789 -3.356 -0.294 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.601 -4.359 -0.010 1.00 0.00 H new ATOM 147 N PRO A 12 -5.576 -3.454 -4.176 1.00 0.00 N ATOM 148 CA PRO A 12 -6.466 -4.154 -5.108 1.00 0.00 C ATOM 149 C PRO A 12 -6.509 -5.657 -4.850 1.00 0.00 C ATOM 150 O PRO A 12 -7.313 -6.374 -5.443 1.00 0.00 O ATOM 151 CB PRO A 12 -5.845 -3.865 -6.477 1.00 0.00 C ATOM 152 CG PRO A 12 -4.407 -3.603 -6.193 1.00 0.00 C ATOM 153 CD PRO A 12 -4.364 -2.947 -4.841 1.00 0.00 C ATOM 0 HA PRO A 12 -7.499 -3.819 -5.014 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.967 -4.711 -7.154 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.318 -3.006 -6.953 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.834 -4.530 -6.195 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.970 -2.957 -6.954 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.462 -3.217 -4.292 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.375 -1.860 -4.921 1.00 0.00 H new ATOM 161 N MET A 13 -5.639 -6.125 -3.962 1.00 0.00 N ATOM 162 CA MET A 13 -5.579 -7.542 -3.625 1.00 0.00 C ATOM 163 C MET A 13 -6.736 -7.933 -2.710 1.00 0.00 C ATOM 164 O MET A 13 -7.274 -9.036 -2.808 1.00 0.00 O ATOM 165 CB MET A 13 -4.247 -7.873 -2.950 1.00 0.00 C ATOM 166 CG MET A 13 -3.148 -8.254 -3.929 1.00 0.00 C ATOM 167 SD MET A 13 -1.636 -8.787 -3.103 1.00 0.00 S ATOM 168 CE MET A 13 -1.016 -7.223 -2.489 1.00 0.00 C ATOM 0 H MET A 13 -4.966 -5.544 -3.463 1.00 0.00 H new ATOM 0 HA MET A 13 -5.661 -8.113 -4.550 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.921 -7.012 -2.367 1.00 0.00 H new ATOM 0 HB3 MET A 13 -4.398 -8.694 -2.249 1.00 0.00 H new ATOM 0 HG2 MET A 13 -3.505 -9.055 -4.577 1.00 0.00 H new ATOM 0 HG3 MET A 13 -2.926 -7.401 -4.570 1.00 0.00 H new ATOM 0 HE1 MET A 13 -0.497 -7.383 -1.544 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.324 -6.796 -3.215 1.00 0.00 H new ATOM 0 HE3 MET A 13 -1.849 -6.537 -2.334 1.00 0.00 H new ATOM 178 N CYS A 14 -7.115 -7.021 -1.820 1.00 0.00 N ATOM 179 CA CYS A 14 -8.207 -7.269 -0.887 1.00 0.00 C ATOM 180 C CYS A 14 -9.256 -6.165 -0.970 1.00 0.00 C ATOM 181 O CYS A 14 -10.164 -6.095 -0.144 1.00 0.00 O ATOM 182 CB CYS A 14 -7.671 -7.371 0.543 1.00 0.00 C ATOM 183 SG CYS A 14 -6.982 -5.815 1.192 1.00 0.00 S ATOM 0 H CYS A 14 -6.681 -6.103 -1.726 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.677 -8.214 -1.161 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.477 -7.700 1.199 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.899 -8.139 0.576 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.904 -5.509 0.533 1.00 0.00 H new ATOM 188 N GLN A 15 -9.122 -5.304 -1.975 1.00 0.00 N ATOM 189 CA GLN A 15 -10.058 -4.202 -2.167 1.00 0.00 C ATOM 190 C GLN A 15 -10.087 -3.295 -0.941 1.00 0.00 C ATOM 191 O GLN A 15 -11.153 -3.000 -0.399 1.00 0.00 O ATOM 192 CB GLN A 15 -11.460 -4.741 -2.451 1.00 0.00 C ATOM 193 CG GLN A 15 -11.676 -5.140 -3.902 1.00 0.00 C ATOM 194 CD GLN A 15 -13.143 -5.276 -4.259 1.00 0.00 C ATOM 195 OE1 GLN A 15 -13.840 -4.281 -4.457 1.00 0.00 O ATOM 196 NE2 GLN A 15 -13.620 -6.513 -4.342 1.00 0.00 N ATOM 0 H GLN A 15 -8.375 -5.349 -2.668 1.00 0.00 H new ATOM 0 HA GLN A 15 -9.722 -3.616 -3.022 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -11.644 -5.606 -1.814 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -12.194 -3.983 -2.178 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -11.216 -4.396 -4.552 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -11.170 -6.086 -4.093 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -13.006 -7.309 -4.170 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -14.600 -6.667 -4.578 1.00 0.00 H new ATOM 205 N LYS A 16 -8.912 -2.854 -0.508 1.00 0.00 N ATOM 206 CA LYS A 16 -8.801 -1.979 0.653 1.00 0.00 C ATOM 207 C LYS A 16 -8.277 -0.604 0.250 1.00 0.00 C ATOM 208 O LYS A 16 -7.507 -0.479 -0.701 1.00 0.00 O ATOM 209 CB LYS A 16 -7.877 -2.603 1.702 1.00 0.00 C ATOM 210 CG LYS A 16 -7.611 -1.698 2.893 1.00 0.00 C ATOM 211 CD LYS A 16 -6.930 -2.450 4.024 1.00 0.00 C ATOM 212 CE LYS A 16 -6.405 -1.500 5.089 1.00 0.00 C ATOM 213 NZ LYS A 16 -5.703 -2.226 6.182 1.00 0.00 N ATOM 0 H LYS A 16 -8.021 -3.089 -0.945 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.796 -1.857 1.082 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.319 -3.534 2.056 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.928 -2.859 1.232 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.985 -0.861 2.583 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.552 -1.278 3.249 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.635 -3.149 4.474 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.106 -3.042 3.625 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.722 -0.784 4.632 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.234 -0.929 5.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.555 -1.584 6.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.280 -3.036 6.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.783 -2.567 5.837 1.00 0.00 H new ATOM 227 N GLU A 17 -8.699 0.422 0.982 1.00 0.00 N ATOM 228 CA GLU A 17 -8.270 1.787 0.700 1.00 0.00 C ATOM 229 C GLU A 17 -7.292 2.281 1.763 1.00 0.00 C ATOM 230 O GLU A 17 -7.566 2.201 2.960 1.00 0.00 O ATOM 231 CB GLU A 17 -9.480 2.721 0.632 1.00 0.00 C ATOM 232 CG GLU A 17 -10.264 2.608 -0.664 1.00 0.00 C ATOM 233 CD GLU A 17 -11.418 3.589 -0.736 1.00 0.00 C ATOM 234 OE1 GLU A 17 -11.400 4.581 0.023 1.00 0.00 O ATOM 235 OE2 GLU A 17 -12.337 3.367 -1.551 1.00 0.00 O ATOM 0 H GLU A 17 -9.336 0.334 1.773 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.763 1.789 -0.265 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -10.144 2.503 1.469 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.141 3.750 0.753 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.593 2.780 -1.506 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.648 1.593 -0.764 1.00 0.00 H new ATOM 242 N PHE A 18 -6.149 2.790 1.315 1.00 0.00 N ATOM 243 CA PHE A 18 -5.128 3.295 2.227 1.00 0.00 C ATOM 244 C PHE A 18 -5.436 4.729 2.646 1.00 0.00 C ATOM 245 O PHE A 18 -5.721 5.584 1.809 1.00 0.00 O ATOM 246 CB PHE A 18 -3.748 3.229 1.567 1.00 0.00 C ATOM 247 CG PHE A 18 -3.293 1.829 1.269 1.00 0.00 C ATOM 248 CD1 PHE A 18 -3.403 0.832 2.224 1.00 0.00 C ATOM 249 CD2 PHE A 18 -2.753 1.511 0.033 1.00 0.00 C ATOM 250 CE1 PHE A 18 -2.985 -0.457 1.953 1.00 0.00 C ATOM 251 CE2 PHE A 18 -2.333 0.224 -0.245 1.00 0.00 C ATOM 252 CZ PHE A 18 -2.449 -0.761 0.717 1.00 0.00 C ATOM 0 H PHE A 18 -5.906 2.864 0.327 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.128 2.667 3.118 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.770 3.801 0.639 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.019 3.709 2.220 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.821 1.065 3.192 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.659 2.278 -0.722 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.077 -1.225 2.706 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.915 -0.011 -1.213 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.121 -1.767 0.503 1.00 0.00 H new ATOM 262 N ALA A 19 -5.376 4.983 3.949 1.00 0.00 N ATOM 263 CA ALA A 19 -5.647 6.313 4.481 1.00 0.00 C ATOM 264 C ALA A 19 -4.619 7.323 3.983 1.00 0.00 C ATOM 265 O ALA A 19 -3.528 6.967 3.540 1.00 0.00 O ATOM 266 CB ALA A 19 -5.662 6.280 6.003 1.00 0.00 C ATOM 0 H ALA A 19 -5.142 4.285 4.656 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.628 6.626 4.125 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.865 7.280 6.387 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.438 5.595 6.344 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.693 5.941 6.369 1.00 0.00 H new ATOM 272 N PRO A 20 -4.975 8.615 4.055 1.00 0.00 N ATOM 273 CA PRO A 20 -4.098 9.703 3.614 1.00 0.00 C ATOM 274 C PRO A 20 -2.893 9.883 4.531 1.00 0.00 C ATOM 275 O PRO A 20 -1.837 10.348 4.101 1.00 0.00 O ATOM 276 CB PRO A 20 -5.003 10.935 3.674 1.00 0.00 C ATOM 277 CG PRO A 20 -6.041 10.594 4.686 1.00 0.00 C ATOM 278 CD PRO A 20 -6.261 9.111 4.570 1.00 0.00 C ATOM 0 HA PRO A 20 -3.678 9.513 2.626 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.443 11.824 3.965 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.451 11.145 2.703 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.711 10.862 5.690 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -6.965 11.141 4.498 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.507 8.665 5.534 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.082 8.878 3.892 1.00 0.00 H new ATOM 286 N ARG A 21 -3.058 9.511 5.796 1.00 0.00 N ATOM 287 CA ARG A 21 -1.983 9.633 6.774 1.00 0.00 C ATOM 288 C ARG A 21 -0.883 8.609 6.503 1.00 0.00 C ATOM 289 O ARG A 21 0.276 8.818 6.864 1.00 0.00 O ATOM 290 CB ARG A 21 -2.530 9.447 8.190 1.00 0.00 C ATOM 291 CG ARG A 21 -3.321 8.163 8.374 1.00 0.00 C ATOM 292 CD ARG A 21 -3.576 7.871 9.845 1.00 0.00 C ATOM 293 NE ARG A 21 -4.969 8.104 10.216 1.00 0.00 N ATOM 294 CZ ARG A 21 -5.452 9.297 10.543 1.00 0.00 C ATOM 295 NH1 ARG A 21 -4.659 10.359 10.546 1.00 0.00 N ATOM 296 NH2 ARG A 21 -6.731 9.429 10.869 1.00 0.00 N ATOM 0 H ARG A 21 -3.925 9.123 6.168 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.556 10.632 6.685 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.699 9.456 8.895 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.168 10.295 8.438 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.272 8.242 7.847 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.777 7.332 7.926 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.312 6.836 10.060 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.928 8.499 10.457 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.606 7.307 10.224 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.675 10.261 10.297 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.033 11.274 10.798 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.344 8.614 10.869 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.101 10.346 11.120 1.00 0.00 H new ATOM 310 N LEU A 22 -1.255 7.504 5.869 1.00 0.00 N ATOM 311 CA LEU A 22 -0.301 6.447 5.550 1.00 0.00 C ATOM 312 C LEU A 22 0.786 6.960 4.611 1.00 0.00 C ATOM 313 O LEU A 22 0.559 7.879 3.823 1.00 0.00 O ATOM 314 CB LEU A 22 -1.021 5.257 4.913 1.00 0.00 C ATOM 315 CG LEU A 22 -1.887 4.416 5.852 1.00 0.00 C ATOM 316 CD1 LEU A 22 -2.681 3.386 5.065 1.00 0.00 C ATOM 317 CD2 LEU A 22 -1.025 3.736 6.906 1.00 0.00 C ATOM 0 H LEU A 22 -2.210 7.316 5.565 1.00 0.00 H new ATOM 0 HA LEU A 22 0.169 6.124 6.479 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.651 5.629 4.105 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.274 4.606 4.460 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.590 5.078 6.358 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.291 2.797 5.749 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.327 3.894 4.349 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.995 2.728 4.532 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.658 3.142 7.565 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.298 3.086 6.418 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.501 4.492 7.490 1.00 0.00 H new ATOM 329 N THR A 23 1.968 6.359 4.697 1.00 0.00 N ATOM 330 CA THR A 23 3.091 6.753 3.855 1.00 0.00 C ATOM 331 C THR A 23 3.443 5.654 2.859 1.00 0.00 C ATOM 332 O THR A 23 2.886 4.557 2.909 1.00 0.00 O ATOM 333 CB THR A 23 4.335 7.086 4.698 1.00 0.00 C ATOM 334 OG1 THR A 23 4.368 6.265 5.871 1.00 0.00 O ATOM 335 CG2 THR A 23 4.341 8.553 5.100 1.00 0.00 C ATOM 0 H THR A 23 2.173 5.596 5.342 1.00 0.00 H new ATOM 0 HA THR A 23 2.781 7.646 3.311 1.00 0.00 H new ATOM 0 HB THR A 23 5.219 6.888 4.092 1.00 0.00 H new ATOM 0 HG1 THR A 23 5.163 6.483 6.401 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.230 8.764 5.695 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.347 9.175 4.205 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.450 8.773 5.688 1.00 0.00 H new ATOM 343 N GLN A 24 4.373 5.954 1.958 1.00 0.00 N ATOM 344 CA GLN A 24 4.800 4.991 0.952 1.00 0.00 C ATOM 345 C GLN A 24 5.263 3.691 1.603 1.00 0.00 C ATOM 346 O GLN A 24 5.056 2.605 1.063 1.00 0.00 O ATOM 347 CB GLN A 24 5.927 5.577 0.099 1.00 0.00 C ATOM 348 CG GLN A 24 7.104 6.088 0.913 1.00 0.00 C ATOM 349 CD GLN A 24 8.244 6.582 0.046 1.00 0.00 C ATOM 350 OE1 GLN A 24 9.103 5.804 -0.372 1.00 0.00 O ATOM 351 NE2 GLN A 24 8.258 7.880 -0.232 1.00 0.00 N ATOM 0 H GLN A 24 4.845 6.857 1.905 1.00 0.00 H new ATOM 0 HA GLN A 24 3.946 4.771 0.312 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.280 4.814 -0.595 1.00 0.00 H new ATOM 0 HB3 GLN A 24 5.529 6.395 -0.502 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.768 6.898 1.561 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.466 5.290 1.562 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.526 8.488 0.135 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.001 8.269 -0.813 1.00 0.00 H new ATOM 360 N LEU A 25 5.892 3.811 2.767 1.00 0.00 N ATOM 361 CA LEU A 25 6.386 2.646 3.493 1.00 0.00 C ATOM 362 C LEU A 25 5.232 1.844 4.085 1.00 0.00 C ATOM 363 O LEU A 25 5.285 0.616 4.148 1.00 0.00 O ATOM 364 CB LEU A 25 7.343 3.082 4.605 1.00 0.00 C ATOM 365 CG LEU A 25 6.694 3.704 5.843 1.00 0.00 C ATOM 366 CD1 LEU A 25 6.361 2.631 6.867 1.00 0.00 C ATOM 367 CD2 LEU A 25 7.609 4.758 6.450 1.00 0.00 C ATOM 0 H LEU A 25 6.072 4.703 3.228 1.00 0.00 H new ATOM 0 HA LEU A 25 6.922 2.010 2.789 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.922 2.214 4.920 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.048 3.801 4.189 1.00 0.00 H new ATOM 0 HG LEU A 25 5.765 4.188 5.540 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.900 3.092 7.741 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.669 1.912 6.429 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.275 2.118 7.167 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.132 5.191 7.330 1.00 0.00 H new ATOM 0 HD22 LEU A 25 8.554 4.297 6.739 1.00 0.00 H new ATOM 0 HD23 LEU A 25 7.797 5.542 5.717 1.00 0.00 H new ATOM 379 N ASP A 26 4.189 2.546 4.516 1.00 0.00 N ATOM 380 CA ASP A 26 3.020 1.900 5.100 1.00 0.00 C ATOM 381 C ASP A 26 2.291 1.054 4.059 1.00 0.00 C ATOM 382 O ASP A 26 1.862 -0.064 4.343 1.00 0.00 O ATOM 383 CB ASP A 26 2.069 2.947 5.681 1.00 0.00 C ATOM 384 CG ASP A 26 2.609 3.578 6.949 1.00 0.00 C ATOM 385 OD1 ASP A 26 3.138 2.836 7.804 1.00 0.00 O ATOM 386 OD2 ASP A 26 2.505 4.815 7.086 1.00 0.00 O ATOM 0 H ASP A 26 4.130 3.563 4.472 1.00 0.00 H new ATOM 0 HA ASP A 26 3.360 1.245 5.902 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.892 3.725 4.938 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.106 2.482 5.891 1.00 0.00 H new ATOM 391 N VAL A 27 2.153 1.597 2.854 1.00 0.00 N ATOM 392 CA VAL A 27 1.475 0.894 1.772 1.00 0.00 C ATOM 393 C VAL A 27 2.157 -0.436 1.470 1.00 0.00 C ATOM 394 O VAL A 27 1.507 -1.480 1.413 1.00 0.00 O ATOM 395 CB VAL A 27 1.438 1.743 0.487 1.00 0.00 C ATOM 396 CG1 VAL A 27 0.761 0.977 -0.639 1.00 0.00 C ATOM 397 CG2 VAL A 27 0.731 3.065 0.743 1.00 0.00 C ATOM 0 H VAL A 27 2.502 2.522 2.603 1.00 0.00 H new ATOM 0 HA VAL A 27 0.454 0.709 2.105 1.00 0.00 H new ATOM 0 HB VAL A 27 2.463 1.958 0.184 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.744 1.592 -1.539 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.313 0.059 -0.838 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.260 0.730 -0.349 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.714 3.652 -0.175 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.291 2.874 1.070 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.263 3.618 1.517 1.00 0.00 H new ATOM 407 N ASP A 28 3.471 -0.390 1.276 1.00 0.00 N ATOM 408 CA ASP A 28 4.242 -1.592 0.981 1.00 0.00 C ATOM 409 C ASP A 28 4.134 -2.600 2.121 1.00 0.00 C ATOM 410 O ASP A 28 4.125 -3.811 1.894 1.00 0.00 O ATOM 411 CB ASP A 28 5.708 -1.235 0.736 1.00 0.00 C ATOM 412 CG ASP A 28 6.011 -1.004 -0.731 1.00 0.00 C ATOM 413 OD1 ASP A 28 6.202 -1.999 -1.461 1.00 0.00 O ATOM 414 OD2 ASP A 28 6.058 0.172 -1.150 1.00 0.00 O ATOM 0 H ASP A 28 4.024 0.466 1.318 1.00 0.00 H new ATOM 0 HA ASP A 28 3.831 -2.046 0.079 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.960 -0.338 1.301 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.342 -2.038 1.113 1.00 0.00 H new ATOM 419 N SER A 29 4.054 -2.094 3.346 1.00 0.00 N ATOM 420 CA SER A 29 3.953 -2.950 4.522 1.00 0.00 C ATOM 421 C SER A 29 2.771 -3.907 4.397 1.00 0.00 C ATOM 422 O SER A 29 2.920 -5.119 4.551 1.00 0.00 O ATOM 423 CB SER A 29 3.804 -2.101 5.787 1.00 0.00 C ATOM 424 OG SER A 29 4.346 -2.765 6.915 1.00 0.00 O ATOM 0 H SER A 29 4.057 -1.095 3.551 1.00 0.00 H new ATOM 0 HA SER A 29 4.869 -3.537 4.593 1.00 0.00 H new ATOM 0 HB2 SER A 29 4.308 -1.144 5.648 1.00 0.00 H new ATOM 0 HB3 SER A 29 2.750 -1.884 5.961 1.00 0.00 H new ATOM 0 HG SER A 29 4.240 -2.201 7.709 1.00 0.00 H new ATOM 430 N HIS A 30 1.596 -3.352 4.116 1.00 0.00 N ATOM 431 CA HIS A 30 0.387 -4.156 3.970 1.00 0.00 C ATOM 432 C HIS A 30 0.448 -5.002 2.701 1.00 0.00 C ATOM 433 O HIS A 30 -0.012 -6.144 2.683 1.00 0.00 O ATOM 434 CB HIS A 30 -0.848 -3.255 3.937 1.00 0.00 C ATOM 435 CG HIS A 30 -2.138 -4.011 3.832 1.00 0.00 C ATOM 436 ND1 HIS A 30 -3.080 -4.032 4.838 1.00 0.00 N ATOM 437 CD2 HIS A 30 -2.638 -4.773 2.832 1.00 0.00 C ATOM 438 CE1 HIS A 30 -4.105 -4.776 4.462 1.00 0.00 C ATOM 439 NE2 HIS A 30 -3.862 -5.237 3.248 1.00 0.00 N ATOM 0 H HIS A 30 1.455 -2.350 3.985 1.00 0.00 H new ATOM 0 HA HIS A 30 0.318 -4.824 4.828 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.867 -2.644 4.840 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.767 -2.572 3.092 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -2.163 -4.978 1.884 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -4.991 -4.974 5.047 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -4.483 -5.840 2.707 1.00 0.00 H new ATOM 447 N LEU A 31 1.019 -4.434 1.644 1.00 0.00 N ATOM 448 CA LEU A 31 1.140 -5.137 0.371 1.00 0.00 C ATOM 449 C LEU A 31 1.897 -6.450 0.544 1.00 0.00 C ATOM 450 O LEU A 31 1.690 -7.400 -0.211 1.00 0.00 O ATOM 451 CB LEU A 31 1.853 -4.255 -0.654 1.00 0.00 C ATOM 452 CG LEU A 31 1.020 -3.126 -1.265 1.00 0.00 C ATOM 453 CD1 LEU A 31 1.869 -2.283 -2.202 1.00 0.00 C ATOM 454 CD2 LEU A 31 -0.187 -3.692 -1.999 1.00 0.00 C ATOM 0 H LEU A 31 1.405 -3.490 1.643 1.00 0.00 H new ATOM 0 HA LEU A 31 0.136 -5.363 0.011 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.730 -3.816 -0.178 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.214 -4.891 -1.462 1.00 0.00 H new ATOM 0 HG LEU A 31 0.663 -2.486 -0.458 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.259 -1.485 -2.627 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.701 -1.848 -1.647 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.257 -2.910 -3.005 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.768 -2.875 -2.427 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.150 -4.355 -2.796 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.808 -4.252 -1.300 1.00 0.00 H new ATOM 466 N ALA A 32 2.772 -6.496 1.542 1.00 0.00 N ATOM 467 CA ALA A 32 3.556 -7.693 1.817 1.00 0.00 C ATOM 468 C ALA A 32 2.726 -8.736 2.558 1.00 0.00 C ATOM 469 O ALA A 32 2.749 -9.917 2.216 1.00 0.00 O ATOM 470 CB ALA A 32 4.799 -7.338 2.618 1.00 0.00 C ATOM 0 H ALA A 32 2.956 -5.717 2.174 1.00 0.00 H new ATOM 0 HA ALA A 32 3.863 -8.123 0.863 1.00 0.00 H new ATOM 0 HB1 ALA A 32 5.375 -8.242 2.816 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.410 -6.636 2.050 1.00 0.00 H new ATOM 0 HB3 ALA A 32 4.505 -6.881 3.563 1.00 0.00 H new ATOM 476 N GLN A 33 1.996 -8.289 3.576 1.00 0.00 N ATOM 477 CA GLN A 33 1.159 -9.186 4.365 1.00 0.00 C ATOM 478 C GLN A 33 -0.031 -9.678 3.551 1.00 0.00 C ATOM 479 O GLN A 33 -0.488 -10.800 3.769 1.00 0.00 O ATOM 480 CB GLN A 33 0.670 -8.477 5.630 1.00 0.00 C ATOM 481 CG GLN A 33 1.770 -8.215 6.646 1.00 0.00 C ATOM 482 CD GLN A 33 1.984 -9.384 7.588 1.00 0.00 C ATOM 483 OE1 GLN A 33 2.445 -10.450 7.178 1.00 0.00 O ATOM 484 NE2 GLN A 33 1.650 -9.190 8.858 1.00 0.00 N ATOM 0 H GLN A 33 1.967 -7.314 3.873 1.00 0.00 H new ATOM 0 HA GLN A 33 1.761 -10.049 4.649 1.00 0.00 H new ATOM 0 HB2 GLN A 33 0.212 -7.528 5.350 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -0.108 -9.081 6.097 1.00 0.00 H new ATOM 0 HG2 GLN A 33 2.701 -8.001 6.121 1.00 0.00 H new ATOM 0 HG3 GLN A 33 1.520 -7.327 7.226 1.00 0.00 H new ATOM 0 HE21 GLN A 33 1.271 -8.290 9.154 1.00 0.00 H new ATOM 0 HE22 GLN A 33 1.772 -9.941 9.538 1.00 0.00 H new ATOM 493 N CYS A 34 -0.506 -8.840 2.640 1.00 0.00 N ATOM 494 CA CYS A 34 -1.638 -9.203 1.807 1.00 0.00 C ATOM 495 C CYS A 34 -1.185 -10.285 0.824 1.00 0.00 C ATOM 496 O CYS A 34 -1.939 -11.182 0.447 1.00 0.00 O ATOM 497 CB CYS A 34 -2.222 -7.986 1.085 1.00 0.00 C ATOM 498 SG CYS A 34 -4.032 -8.180 0.894 1.00 0.00 S ATOM 0 H CYS A 34 -0.126 -7.910 2.461 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.441 -9.594 2.432 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.003 -7.079 1.648 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.755 -7.875 0.107 1.00 0.00 H new ATOM 0 HG CYS A 34 -4.616 -7.038 1.108 1.00 0.00 H new ATOM 503 N LEU A 35 0.074 -10.180 0.416 1.00 0.00 N ATOM 504 CA LEU A 35 0.657 -11.135 -0.521 1.00 0.00 C ATOM 505 C LEU A 35 0.946 -12.466 0.168 1.00 0.00 C ATOM 506 O LEU A 35 0.945 -13.518 -0.470 1.00 0.00 O ATOM 507 CB LEU A 35 1.944 -10.569 -1.122 1.00 0.00 C ATOM 508 CG LEU A 35 1.768 -9.546 -2.244 1.00 0.00 C ATOM 509 CD1 LEU A 35 3.031 -8.716 -2.414 1.00 0.00 C ATOM 510 CD2 LEU A 35 1.405 -10.241 -3.548 1.00 0.00 C ATOM 0 H LEU A 35 0.711 -9.444 0.719 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.064 -11.309 -1.320 1.00 0.00 H new ATOM 0 HB2 LEU A 35 2.521 -10.105 -0.322 1.00 0.00 H new ATOM 0 HB3 LEU A 35 2.538 -11.399 -1.504 1.00 0.00 H new ATOM 0 HG LEU A 35 0.952 -8.876 -1.973 1.00 0.00 H new ATOM 0 HD11 LEU A 35 2.886 -7.994 -3.217 1.00 0.00 H new ATOM 0 HD12 LEU A 35 3.247 -8.188 -1.485 1.00 0.00 H new ATOM 0 HD13 LEU A 35 3.866 -9.371 -2.661 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.284 -9.497 -4.335 1.00 0.00 H new ATOM 0 HD22 LEU A 35 2.199 -10.935 -3.824 1.00 0.00 H new ATOM 0 HD23 LEU A 35 0.472 -10.790 -3.420 1.00 0.00 H new