USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 183 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 24 HIS :FLIP no HE2:sc= -0.103 F(o=-3.4,f=1.1) USER MOD Set 1.2: A 27 SER OG : rot 149:sc= 1.2 USER MOD Set 2.1: A 15 CYS SG : rot 40:sc= -1.51 USER MOD Set 2.2: A 18 CYS SG : rot -55:sc= -0.569 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -3.01 K(o=-10,f=-14) USER MOD Set 2.4: A 35 HIS :FLIP no HE2:sc= -5! C(o=-12!,f=-10!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= -0.154 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.769 X(o=-0.77,f=-1.2) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -11.683 -3.803 -0.250 1.00 0.00 N ATOM 125 CA PRO A 12 -11.609 -3.588 -1.698 1.00 0.00 C ATOM 126 C PRO A 12 -10.444 -2.687 -2.092 1.00 0.00 C ATOM 127 O PRO A 12 -10.177 -2.481 -3.276 1.00 0.00 O ATOM 128 CB PRO A 12 -12.943 -2.910 -2.024 1.00 0.00 C ATOM 129 CG PRO A 12 -13.352 -2.249 -0.753 1.00 0.00 C ATOM 130 CD PRO A 12 -12.845 -3.131 0.354 1.00 0.00 C ATOM 0 HA PRO A 12 -11.444 -4.519 -2.240 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.832 -2.184 -2.830 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.687 -3.637 -2.350 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -12.928 -1.248 -0.680 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.435 -2.141 -0.701 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.562 -2.551 1.232 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.601 -3.847 0.675 1.00 0.00 H new ATOM 138 N TYR A 13 -9.752 -2.152 -1.092 1.00 0.00 N ATOM 139 CA TYR A 13 -8.615 -1.271 -1.334 1.00 0.00 C ATOM 140 C TYR A 13 -7.424 -1.669 -0.468 1.00 0.00 C ATOM 141 O TYR A 13 -7.577 -1.975 0.714 1.00 0.00 O ATOM 142 CB TYR A 13 -9.001 0.182 -1.053 1.00 0.00 C ATOM 143 CG TYR A 13 -10.296 0.603 -1.711 1.00 0.00 C ATOM 144 CD1 TYR A 13 -10.323 1.013 -3.038 1.00 0.00 C ATOM 145 CD2 TYR A 13 -11.493 0.588 -1.005 1.00 0.00 C ATOM 146 CE1 TYR A 13 -11.504 1.399 -3.642 1.00 0.00 C ATOM 147 CE2 TYR A 13 -12.679 0.971 -1.601 1.00 0.00 C ATOM 148 CZ TYR A 13 -12.679 1.376 -2.920 1.00 0.00 C ATOM 149 OH TYR A 13 -13.858 1.758 -3.518 1.00 0.00 O ATOM 0 H TYR A 13 -9.958 -2.313 -0.106 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.328 -1.368 -2.381 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.088 0.324 0.024 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.199 0.835 -1.397 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.405 1.030 -3.607 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.496 0.271 0.028 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.507 1.717 -4.674 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.600 0.954 -1.038 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.592 1.683 -2.873 1.00 0.00 H new ATOM 159 N GLU A 14 -6.237 -1.660 -1.066 1.00 0.00 N ATOM 160 CA GLU A 14 -5.018 -2.020 -0.350 1.00 0.00 C ATOM 161 C GLU A 14 -3.788 -1.451 -1.050 1.00 0.00 C ATOM 162 O GLU A 14 -3.421 -1.889 -2.141 1.00 0.00 O ATOM 163 CB GLU A 14 -4.897 -3.541 -0.239 1.00 0.00 C ATOM 164 CG GLU A 14 -3.918 -3.997 0.831 1.00 0.00 C ATOM 165 CD GLU A 14 -4.135 -5.440 1.244 1.00 0.00 C ATOM 166 OE1 GLU A 14 -5.251 -5.764 1.701 1.00 0.00 O ATOM 167 OE2 GLU A 14 -3.189 -6.244 1.110 1.00 0.00 O ATOM 0 H GLU A 14 -6.093 -1.408 -2.044 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.075 -1.593 0.651 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.880 -3.961 -0.023 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.583 -3.943 -1.202 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.900 -3.878 0.461 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.016 -3.354 1.706 1.00 0.00 H new ATOM 174 N CYS A 15 -3.154 -0.470 -0.415 1.00 0.00 N ATOM 175 CA CYS A 15 -1.966 0.162 -0.975 1.00 0.00 C ATOM 176 C CYS A 15 -0.867 -0.868 -1.220 1.00 0.00 C ATOM 177 O CYS A 15 -0.667 -1.781 -0.418 1.00 0.00 O ATOM 178 CB CYS A 15 -1.455 1.257 -0.037 1.00 0.00 C ATOM 179 SG CYS A 15 -0.617 2.633 -0.886 1.00 0.00 S ATOM 0 H CYS A 15 -3.444 -0.096 0.488 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.239 0.610 -1.930 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.295 1.654 0.533 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.765 0.813 0.680 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.254 2.919 -1.982 1.00 0.00 H new ATOM 184 N SER A 16 -0.157 -0.714 -2.333 1.00 0.00 N ATOM 185 CA SER A 16 0.920 -1.632 -2.686 1.00 0.00 C ATOM 186 C SER A 16 2.283 -0.998 -2.421 1.00 0.00 C ATOM 187 O SER A 16 3.160 -1.614 -1.816 1.00 0.00 O ATOM 188 CB SER A 16 0.811 -2.039 -4.157 1.00 0.00 C ATOM 189 OG SER A 16 1.064 -0.936 -5.011 1.00 0.00 O ATOM 0 H SER A 16 -0.308 0.038 -3.006 1.00 0.00 H new ATOM 0 HA SER A 16 0.825 -2.521 -2.063 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.521 -2.838 -4.370 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.185 -2.436 -4.355 1.00 0.00 H new ATOM 0 HG SER A 16 0.990 -1.222 -5.945 1.00 0.00 H new ATOM 195 N VAL A 17 2.453 0.237 -2.880 1.00 0.00 N ATOM 196 CA VAL A 17 3.707 0.957 -2.694 1.00 0.00 C ATOM 197 C VAL A 17 4.273 0.721 -1.298 1.00 0.00 C ATOM 198 O VAL A 17 5.483 0.574 -1.123 1.00 0.00 O ATOM 199 CB VAL A 17 3.524 2.470 -2.913 1.00 0.00 C ATOM 200 CG1 VAL A 17 3.461 2.791 -4.399 1.00 0.00 C ATOM 201 CG2 VAL A 17 2.276 2.965 -2.199 1.00 0.00 C ATOM 0 H VAL A 17 1.737 0.761 -3.384 1.00 0.00 H new ATOM 0 HA VAL A 17 4.406 0.573 -3.437 1.00 0.00 H new ATOM 0 HB VAL A 17 4.385 2.987 -2.490 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.331 3.865 -4.534 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.387 2.474 -4.879 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.620 2.265 -4.850 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.163 4.036 -2.365 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.402 2.443 -2.589 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.367 2.771 -1.130 1.00 0.00 H new ATOM 211 N CYS A 18 3.390 0.687 -0.305 1.00 0.00 N ATOM 212 CA CYS A 18 3.799 0.469 1.077 1.00 0.00 C ATOM 213 C CYS A 18 3.166 -0.801 1.638 1.00 0.00 C ATOM 214 O CYS A 18 3.803 -1.550 2.378 1.00 0.00 O ATOM 215 CB CYS A 18 3.411 1.671 1.941 1.00 0.00 C ATOM 216 SG CYS A 18 1.629 2.045 1.936 1.00 0.00 S ATOM 0 H CYS A 18 2.385 0.808 -0.433 1.00 0.00 H new ATOM 0 HA CYS A 18 4.883 0.352 1.095 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.730 1.486 2.967 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.956 2.548 1.591 1.00 0.00 H new ATOM 0 HG CYS A 18 1.222 2.204 0.711 1.00 0.00 H new ATOM 221 N GLY A 19 1.908 -1.036 1.280 1.00 0.00 N ATOM 222 CA GLY A 19 1.209 -2.216 1.757 1.00 0.00 C ATOM 223 C GLY A 19 0.092 -1.877 2.723 1.00 0.00 C ATOM 224 O GLY A 19 -0.403 -2.746 3.441 1.00 0.00 O ATOM 0 H GLY A 19 1.360 -0.431 0.668 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.797 -2.759 0.906 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.919 -2.882 2.247 1.00 0.00 H new ATOM 228 N LYS A 20 -0.307 -0.609 2.743 1.00 0.00 N ATOM 229 CA LYS A 20 -1.373 -0.156 3.628 1.00 0.00 C ATOM 230 C LYS A 20 -2.734 -0.632 3.129 1.00 0.00 C ATOM 231 O LYS A 20 -2.888 -0.987 1.961 1.00 0.00 O ATOM 232 CB LYS A 20 -1.362 1.371 3.734 1.00 0.00 C ATOM 233 CG LYS A 20 -1.849 1.891 5.075 1.00 0.00 C ATOM 234 CD LYS A 20 -0.706 2.039 6.065 1.00 0.00 C ATOM 235 CE LYS A 20 -0.445 0.742 6.813 1.00 0.00 C ATOM 236 NZ LYS A 20 0.250 0.979 8.109 1.00 0.00 N ATOM 0 H LYS A 20 0.093 0.123 2.156 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.198 -0.584 4.615 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.348 1.732 3.560 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.988 1.786 2.944 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.338 2.855 4.936 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.597 1.209 5.481 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.197 2.343 5.536 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.940 2.830 6.777 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.391 0.232 6.996 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.159 0.080 6.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.410 0.070 8.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.164 1.443 7.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.338 1.590 8.712 1.00 0.00 H new ATOM 250 N ALA A 21 -3.719 -0.634 4.022 1.00 0.00 N ATOM 251 CA ALA A 21 -5.067 -1.063 3.671 1.00 0.00 C ATOM 252 C ALA A 21 -6.103 -0.041 4.125 1.00 0.00 C ATOM 253 O ALA A 21 -5.965 0.570 5.186 1.00 0.00 O ATOM 254 CB ALA A 21 -5.363 -2.425 4.280 1.00 0.00 C ATOM 0 H ALA A 21 -3.608 -0.343 4.993 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.126 -1.143 2.586 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.373 -2.733 4.010 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.648 -3.156 3.902 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.281 -2.364 5.365 1.00 0.00 H new ATOM 260 N PHE A 22 -7.142 0.142 3.317 1.00 0.00 N ATOM 261 CA PHE A 22 -8.201 1.092 3.635 1.00 0.00 C ATOM 262 C PHE A 22 -9.564 0.546 3.219 1.00 0.00 C ATOM 263 O PHE A 22 -9.655 -0.480 2.544 1.00 0.00 O ATOM 264 CB PHE A 22 -7.942 2.430 2.940 1.00 0.00 C ATOM 265 CG PHE A 22 -6.575 2.990 3.211 1.00 0.00 C ATOM 266 CD1 PHE A 22 -5.501 2.651 2.404 1.00 0.00 C ATOM 267 CD2 PHE A 22 -6.364 3.856 4.272 1.00 0.00 C ATOM 268 CE1 PHE A 22 -4.241 3.166 2.649 1.00 0.00 C ATOM 269 CE2 PHE A 22 -5.107 4.373 4.522 1.00 0.00 C ATOM 270 CZ PHE A 22 -4.044 4.027 3.711 1.00 0.00 C ATOM 0 H PHE A 22 -7.273 -0.356 2.436 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.204 1.246 4.714 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.067 2.302 1.865 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.692 3.151 3.265 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.650 1.977 1.574 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.191 4.130 4.910 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.413 2.895 2.011 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.956 5.048 5.352 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.061 4.429 3.907 1.00 0.00 H new ATOM 280 N SER A 23 -10.622 1.239 3.628 1.00 0.00 N ATOM 281 CA SER A 23 -11.981 0.822 3.302 1.00 0.00 C ATOM 282 C SER A 23 -12.539 1.645 2.144 1.00 0.00 C ATOM 283 O SER A 23 -13.241 1.122 1.278 1.00 0.00 O ATOM 284 CB SER A 23 -12.888 0.964 4.526 1.00 0.00 C ATOM 285 OG SER A 23 -14.181 0.446 4.266 1.00 0.00 O ATOM 0 H SER A 23 -10.564 2.091 4.185 1.00 0.00 H new ATOM 0 HA SER A 23 -11.951 -0.225 3.000 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.446 0.439 5.373 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.963 2.015 4.807 1.00 0.00 H new ATOM 0 HG SER A 23 -14.741 0.547 5.064 1.00 0.00 H new ATOM 291 N HIS A 24 -12.221 2.935 2.136 1.00 0.00 N ATOM 292 CA HIS A 24 -12.689 3.831 1.085 1.00 0.00 C ATOM 293 C HIS A 24 -11.516 4.392 0.287 1.00 0.00 C ATOM 294 O HIS A 24 -10.509 4.813 0.857 1.00 0.00 O ATOM 295 CB HIS A 24 -13.504 4.976 1.687 1.00 0.00 C ATOM 296 CG HIS A 24 -13.200 5.234 3.131 1.00 0.00 C ATOM 297 ND1 HIS A 24 -13.528 4.536 4.243 1.00 0.00 N flip ATOM 298 CD2 HIS A 24 -12.475 6.324 3.564 1.00 0.00 C flip ATOM 299 CE1 HIS A 24 -13.000 5.209 5.317 1.00 0.00 C flip ATOM 300 NE2 HIS A 24 -12.369 6.284 4.880 1.00 0.00 N flip ATOM 0 H HIS A 24 -11.641 3.383 2.845 1.00 0.00 H new ATOM 0 HA HIS A 24 -13.325 3.258 0.410 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -13.314 5.885 1.116 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -14.565 4.750 1.583 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -14.067 3.671 4.277 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -12.059 7.090 2.927 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -13.087 4.908 6.351 1.00 0.00 H new ATOM 308 N ARG A 25 -11.653 4.392 -1.035 1.00 0.00 N ATOM 309 CA ARG A 25 -10.604 4.899 -1.912 1.00 0.00 C ATOM 310 C ARG A 25 -10.217 6.325 -1.530 1.00 0.00 C ATOM 311 O ARG A 25 -9.069 6.733 -1.699 1.00 0.00 O ATOM 312 CB ARG A 25 -11.063 4.857 -3.370 1.00 0.00 C ATOM 313 CG ARG A 25 -9.921 4.911 -4.371 1.00 0.00 C ATOM 314 CD ARG A 25 -10.303 4.258 -5.690 1.00 0.00 C ATOM 315 NE ARG A 25 -9.487 4.744 -6.799 1.00 0.00 N ATOM 316 CZ ARG A 25 -9.562 5.980 -7.279 1.00 0.00 C ATOM 317 NH1 ARG A 25 -10.411 6.851 -6.750 1.00 0.00 N ATOM 318 NH2 ARG A 25 -8.786 6.348 -8.291 1.00 0.00 N ATOM 0 H ARG A 25 -12.480 4.047 -1.522 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.729 4.260 -1.796 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.636 3.945 -3.535 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -11.736 5.694 -3.554 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.639 5.949 -4.546 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -9.047 4.409 -3.955 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.192 3.177 -5.605 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -11.354 4.454 -5.900 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.823 4.099 -7.228 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.009 6.572 -5.972 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.466 7.799 -7.121 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.132 5.681 -8.701 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.844 7.297 -8.659 1.00 0.00 H new ATOM 332 N GLN A 26 -11.185 7.076 -1.014 1.00 0.00 N ATOM 333 CA GLN A 26 -10.945 8.457 -0.610 1.00 0.00 C ATOM 334 C GLN A 26 -9.796 8.540 0.389 1.00 0.00 C ATOM 335 O GLN A 26 -8.898 9.370 0.249 1.00 0.00 O ATOM 336 CB GLN A 26 -12.212 9.058 0.001 1.00 0.00 C ATOM 337 CG GLN A 26 -12.305 10.568 -0.154 1.00 0.00 C ATOM 338 CD GLN A 26 -11.885 11.040 -1.532 1.00 0.00 C ATOM 339 OE1 GLN A 26 -10.710 11.320 -1.774 1.00 0.00 O ATOM 340 NE2 GLN A 26 -12.844 11.130 -2.446 1.00 0.00 N ATOM 0 H GLN A 26 -12.141 6.752 -0.866 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.672 9.027 -1.498 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -13.084 8.599 -0.466 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -12.249 8.807 1.061 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -13.329 10.887 0.038 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -11.676 11.046 0.597 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -13.805 10.888 -2.203 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -12.620 11.441 -3.391 1.00 0.00 H new ATOM 349 N SER A 27 -9.831 7.674 1.397 1.00 0.00 N ATOM 350 CA SER A 27 -8.794 7.653 2.422 1.00 0.00 C ATOM 351 C SER A 27 -7.476 7.138 1.851 1.00 0.00 C ATOM 352 O SER A 27 -6.399 7.603 2.227 1.00 0.00 O ATOM 353 CB SER A 27 -9.229 6.778 3.599 1.00 0.00 C ATOM 354 OG SER A 27 -9.886 7.547 4.591 1.00 0.00 O ATOM 0 H SER A 27 -10.566 6.978 1.526 1.00 0.00 H new ATOM 0 HA SER A 27 -8.644 8.674 2.773 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.895 5.991 3.245 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.358 6.287 4.033 1.00 0.00 H new ATOM 0 HG SER A 27 -10.558 6.994 5.041 1.00 0.00 H new ATOM 360 N LEU A 28 -7.569 6.175 0.941 1.00 0.00 N ATOM 361 CA LEU A 28 -6.385 5.595 0.317 1.00 0.00 C ATOM 362 C LEU A 28 -5.652 6.632 -0.528 1.00 0.00 C ATOM 363 O LEU A 28 -4.424 6.716 -0.498 1.00 0.00 O ATOM 364 CB LEU A 28 -6.776 4.398 -0.552 1.00 0.00 C ATOM 365 CG LEU A 28 -5.747 3.960 -1.594 1.00 0.00 C ATOM 366 CD1 LEU A 28 -4.458 3.518 -0.919 1.00 0.00 C ATOM 367 CD2 LEU A 28 -6.308 2.841 -2.460 1.00 0.00 C ATOM 0 H LEU A 28 -8.452 5.779 0.619 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.716 5.258 1.109 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.983 3.552 0.103 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.706 4.637 -1.068 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.523 4.812 -2.236 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.738 3.210 -1.677 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.046 4.347 -0.343 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.665 2.680 -0.253 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.562 2.542 -3.196 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.561 1.987 -1.832 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.203 3.192 -2.973 1.00 0.00 H new ATOM 379 N SER A 29 -6.413 7.422 -1.279 1.00 0.00 N ATOM 380 CA SER A 29 -5.836 8.453 -2.133 1.00 0.00 C ATOM 381 C SER A 29 -4.993 9.427 -1.315 1.00 0.00 C ATOM 382 O SER A 29 -3.779 9.520 -1.498 1.00 0.00 O ATOM 383 CB SER A 29 -6.941 9.212 -2.871 1.00 0.00 C ATOM 384 OG SER A 29 -6.402 10.034 -3.891 1.00 0.00 O ATOM 0 H SER A 29 -7.431 7.367 -1.313 1.00 0.00 H new ATOM 0 HA SER A 29 -5.190 7.965 -2.863 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.646 8.503 -3.306 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.500 9.824 -2.164 1.00 0.00 H new ATOM 0 HG SER A 29 -7.129 10.507 -4.348 1.00 0.00 H new ATOM 390 N VAL A 30 -5.647 10.151 -0.413 1.00 0.00 N ATOM 391 CA VAL A 30 -4.959 11.118 0.435 1.00 0.00 C ATOM 392 C VAL A 30 -3.732 10.497 1.093 1.00 0.00 C ATOM 393 O VAL A 30 -2.739 11.179 1.348 1.00 0.00 O ATOM 394 CB VAL A 30 -5.892 11.668 1.530 1.00 0.00 C ATOM 395 CG1 VAL A 30 -5.135 12.610 2.454 1.00 0.00 C ATOM 396 CG2 VAL A 30 -7.090 12.368 0.907 1.00 0.00 C ATOM 0 H VAL A 30 -6.652 10.087 -0.250 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.645 11.938 -0.211 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.258 10.831 2.125 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -5.811 12.988 3.221 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.313 12.073 2.927 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.738 13.445 1.877 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -7.738 12.750 1.695 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.746 13.196 0.287 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.645 11.660 0.292 1.00 0.00 H new ATOM 406 N HIS A 31 -3.806 9.198 1.364 1.00 0.00 N ATOM 407 CA HIS A 31 -2.700 8.484 1.992 1.00 0.00 C ATOM 408 C HIS A 31 -1.527 8.342 1.026 1.00 0.00 C ATOM 409 O HIS A 31 -0.411 8.766 1.325 1.00 0.00 O ATOM 410 CB HIS A 31 -3.158 7.103 2.462 1.00 0.00 C ATOM 411 CG HIS A 31 -2.070 6.074 2.450 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.098 5.996 3.426 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.803 5.077 1.575 1.00 0.00 C ATOM 414 CE1 HIS A 31 -0.280 4.996 3.150 1.00 0.00 C ATOM 415 NE2 HIS A 31 -0.686 4.421 2.032 1.00 0.00 N ATOM 0 H HIS A 31 -4.620 8.618 1.159 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.370 9.062 2.855 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.557 7.186 3.473 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.974 6.764 1.824 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.364 4.841 0.683 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.575 4.699 3.738 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.242 3.621 1.582 1.00 0.00 H new ATOM 423 N GLN A 32 -1.789 7.742 -0.131 1.00 0.00 N ATOM 424 CA GLN A 32 -0.754 7.544 -1.139 1.00 0.00 C ATOM 425 C GLN A 32 0.135 8.778 -1.257 1.00 0.00 C ATOM 426 O GLN A 32 1.290 8.685 -1.674 1.00 0.00 O ATOM 427 CB GLN A 32 -1.387 7.225 -2.494 1.00 0.00 C ATOM 428 CG GLN A 32 -1.977 5.826 -2.577 1.00 0.00 C ATOM 429 CD GLN A 32 -2.378 5.444 -3.988 1.00 0.00 C ATOM 430 OE1 GLN A 32 -1.565 4.934 -4.760 1.00 0.00 O ATOM 431 NE2 GLN A 32 -3.637 5.689 -4.333 1.00 0.00 N ATOM 0 H GLN A 32 -2.708 7.385 -0.393 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.135 6.702 -0.828 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.171 7.954 -2.700 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.634 7.339 -3.273 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.249 5.106 -2.203 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.849 5.765 -1.926 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.277 6.113 -3.661 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.964 5.453 -5.270 1.00 0.00 H new ATOM 440 N ARG A 33 -0.411 9.932 -0.888 1.00 0.00 N ATOM 441 CA ARG A 33 0.332 11.184 -0.954 1.00 0.00 C ATOM 442 C ARG A 33 1.622 11.094 -0.145 1.00 0.00 C ATOM 443 O ARG A 33 2.684 11.519 -0.602 1.00 0.00 O ATOM 444 CB ARG A 33 -0.528 12.340 -0.437 1.00 0.00 C ATOM 445 CG ARG A 33 -1.881 12.446 -1.121 1.00 0.00 C ATOM 446 CD ARG A 33 -2.681 13.626 -0.593 1.00 0.00 C ATOM 447 NE ARG A 33 -1.971 14.890 -0.764 1.00 0.00 N ATOM 448 CZ ARG A 33 -2.554 16.080 -0.670 1.00 0.00 C ATOM 449 NH1 ARG A 33 -3.850 16.167 -0.406 1.00 0.00 N ATOM 450 NH2 ARG A 33 -1.840 17.185 -0.838 1.00 0.00 N ATOM 0 H ARG A 33 -1.365 10.026 -0.540 1.00 0.00 H new ATOM 0 HA ARG A 33 0.590 11.370 -1.997 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.681 12.217 0.635 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.014 13.275 -0.576 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.739 12.553 -2.196 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.442 11.525 -0.964 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.639 13.675 -1.111 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.898 13.473 0.464 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.972 14.858 -0.967 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.402 15.319 -0.275 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.296 17.082 -0.334 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.842 17.122 -1.040 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.289 18.098 -0.766 1.00 0.00 H new ATOM 464 N ILE A 34 1.522 10.540 1.058 1.00 0.00 N ATOM 465 CA ILE A 34 2.681 10.394 1.930 1.00 0.00 C ATOM 466 C ILE A 34 3.889 9.876 1.157 1.00 0.00 C ATOM 467 O ILE A 34 5.034 10.077 1.564 1.00 0.00 O ATOM 468 CB ILE A 34 2.388 9.438 3.102 1.00 0.00 C ATOM 469 CG1 ILE A 34 2.342 7.991 2.608 1.00 0.00 C ATOM 470 CG2 ILE A 34 1.078 9.815 3.777 1.00 0.00 C ATOM 471 CD1 ILE A 34 2.216 6.976 3.723 1.00 0.00 C ATOM 0 H ILE A 34 0.651 10.185 1.451 1.00 0.00 H new ATOM 0 HA ILE A 34 2.903 11.385 2.327 1.00 0.00 H new ATOM 0 HB ILE A 34 3.190 9.527 3.834 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.500 7.875 1.925 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.247 7.781 2.037 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.884 9.131 4.603 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.145 10.834 4.158 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.265 9.751 3.054 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.189 5.972 3.300 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.071 7.064 4.394 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.297 7.160 4.280 1.00 0.00 H new ATOM 483 N HIS A 35 3.627 9.210 0.037 1.00 0.00 N ATOM 484 CA HIS A 35 4.693 8.665 -0.796 1.00 0.00 C ATOM 485 C HIS A 35 5.205 9.714 -1.779 1.00 0.00 C ATOM 486 O HIS A 35 5.726 9.380 -2.843 1.00 0.00 O ATOM 487 CB HIS A 35 4.196 7.436 -1.558 1.00 0.00 C ATOM 488 CG HIS A 35 3.372 6.506 -0.721 1.00 0.00 C ATOM 489 ND1 HIS A 35 2.144 5.978 -0.934 1.00 0.00 N flip ATOM 490 CD2 HIS A 35 3.792 6.016 0.497 1.00 0.00 C flip ATOM 491 CE1 HIS A 35 1.848 5.186 0.148 1.00 0.00 C flip ATOM 492 NE2 HIS A 35 2.860 5.226 0.997 1.00 0.00 N flip ATOM 0 H HIS A 35 2.686 9.035 -0.315 1.00 0.00 H new ATOM 0 HA HIS A 35 5.515 8.371 -0.144 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.604 7.763 -2.413 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.054 6.892 -1.954 1.00 0.00 H new ATOM 0 HD1 HIS A 35 1.549 6.139 -1.747 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.737 6.243 0.969 1.00 0.00 H new ATOM 0 HE1 HIS A 35 0.937 4.622 0.283 1.00 0.00 H new