USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 181 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 146:sc= -0.503 USER MOD Set 1.2: A 18 CYS SG : rot -49:sc= -0.172 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.08 K(o=-1.3,f=-3.3) USER MOD Set 1.4: A 35 HIS : no HD1:sc= 0.471 K(o=-1.3,f=-5.1!) USER MOD Set 2.1: A 13 TYR OH : rot 180:sc= -0.255 USER MOD Set 2.2: A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -133:sc= 0.175 (180deg=-0.0196) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.203 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 32 GLN : amide:sc= -0.124 K(o=-0.12,f=-1.9!) USER MOD Single : A 33 GLN : amide:sc= -0.0167 X(o=-0.017,f=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -2.963 15.369 -2.525 1.00 0.00 N ATOM 125 CA PRO A 12 -3.029 15.047 -3.954 1.00 0.00 C ATOM 126 C PRO A 12 -2.675 13.592 -4.238 1.00 0.00 C ATOM 127 O PRO A 12 -2.718 13.144 -5.384 1.00 0.00 O ATOM 128 CB PRO A 12 -1.987 15.982 -4.576 1.00 0.00 C ATOM 129 CG PRO A 12 -1.025 16.263 -3.474 1.00 0.00 C ATOM 130 CD PRO A 12 -1.834 16.259 -2.206 1.00 0.00 C ATOM 0 HA PRO A 12 -4.034 15.178 -4.355 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.490 15.512 -5.425 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.447 16.899 -4.943 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.241 15.507 -3.439 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.534 17.225 -3.621 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.255 15.887 -1.361 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.174 17.261 -1.943 1.00 0.00 H new ATOM 138 N TYR A 13 -2.325 12.857 -3.188 1.00 0.00 N ATOM 139 CA TYR A 13 -1.962 11.452 -3.324 1.00 0.00 C ATOM 140 C TYR A 13 -2.964 10.557 -2.601 1.00 0.00 C ATOM 141 O TYR A 13 -3.346 10.826 -1.462 1.00 0.00 O ATOM 142 CB TYR A 13 -0.556 11.211 -2.773 1.00 0.00 C ATOM 143 CG TYR A 13 0.452 12.251 -3.208 1.00 0.00 C ATOM 144 CD1 TYR A 13 0.852 12.347 -4.535 1.00 0.00 C ATOM 145 CD2 TYR A 13 1.004 13.138 -2.292 1.00 0.00 C ATOM 146 CE1 TYR A 13 1.772 13.295 -4.937 1.00 0.00 C ATOM 147 CE2 TYR A 13 1.924 14.090 -2.685 1.00 0.00 C ATOM 148 CZ TYR A 13 2.305 14.165 -4.008 1.00 0.00 C ATOM 149 OH TYR A 13 3.222 15.111 -4.403 1.00 0.00 O ATOM 0 H TYR A 13 -2.285 13.212 -2.233 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.978 11.201 -4.385 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.600 11.193 -1.684 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.213 10.228 -3.094 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.436 11.668 -5.265 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.708 13.082 -1.255 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.073 13.355 -5.973 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.343 14.772 -1.960 1.00 0.00 H new ATOM 0 HH TYR A 13 3.497 15.644 -3.628 1.00 0.00 H new ATOM 159 N LYS A 14 -3.387 9.491 -3.272 1.00 0.00 N ATOM 160 CA LYS A 14 -4.343 8.553 -2.696 1.00 0.00 C ATOM 161 C LYS A 14 -4.023 7.122 -3.115 1.00 0.00 C ATOM 162 O LYS A 14 -4.147 6.766 -4.288 1.00 0.00 O ATOM 163 CB LYS A 14 -5.767 8.916 -3.126 1.00 0.00 C ATOM 164 CG LYS A 14 -6.826 8.534 -2.106 1.00 0.00 C ATOM 165 CD LYS A 14 -7.223 7.073 -2.235 1.00 0.00 C ATOM 166 CE LYS A 14 -8.290 6.878 -3.302 1.00 0.00 C ATOM 167 NZ LYS A 14 -8.267 5.499 -3.864 1.00 0.00 N ATOM 0 H LYS A 14 -3.082 9.255 -4.216 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.269 8.619 -1.610 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.820 9.989 -3.308 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.990 8.421 -4.071 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.449 8.722 -1.101 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.705 9.164 -2.240 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.345 6.477 -2.484 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.594 6.710 -1.277 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.272 7.080 -2.874 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.137 7.600 -4.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.307 5.547 -4.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.391 5.020 -3.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.087 4.966 -3.510 1.00 0.00 H new ATOM 181 N CYS A 15 -3.612 6.306 -2.151 1.00 0.00 N ATOM 182 CA CYS A 15 -3.275 4.913 -2.420 1.00 0.00 C ATOM 183 C CYS A 15 -4.370 4.236 -3.238 1.00 0.00 C ATOM 184 O CYS A 15 -5.528 4.186 -2.823 1.00 0.00 O ATOM 185 CB CYS A 15 -3.061 4.156 -1.108 1.00 0.00 C ATOM 186 SG CYS A 15 -2.932 2.349 -1.304 1.00 0.00 S ATOM 0 H CYS A 15 -3.504 6.585 -1.176 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.351 4.894 -2.998 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.152 4.525 -0.632 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.887 4.379 -0.433 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.095 1.876 -0.429 1.00 0.00 H new ATOM 191 N SER A 16 -3.996 3.717 -4.403 1.00 0.00 N ATOM 192 CA SER A 16 -4.947 3.046 -5.282 1.00 0.00 C ATOM 193 C SER A 16 -5.015 1.554 -4.971 1.00 0.00 C ATOM 194 O SER A 16 -5.044 0.721 -5.877 1.00 0.00 O ATOM 195 CB SER A 16 -4.557 3.256 -6.746 1.00 0.00 C ATOM 196 OG SER A 16 -4.609 4.629 -7.095 1.00 0.00 O ATOM 0 H SER A 16 -3.041 3.748 -4.760 1.00 0.00 H new ATOM 0 HA SER A 16 -5.932 3.481 -5.110 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.551 2.872 -6.917 1.00 0.00 H new ATOM 0 HB3 SER A 16 -5.229 2.688 -7.390 1.00 0.00 H new ATOM 0 HG SER A 16 -4.354 4.737 -8.035 1.00 0.00 H new ATOM 202 N ASP A 17 -5.040 1.225 -3.684 1.00 0.00 N ATOM 203 CA ASP A 17 -5.105 -0.167 -3.252 1.00 0.00 C ATOM 204 C ASP A 17 -6.183 -0.355 -2.189 1.00 0.00 C ATOM 205 O ASP A 17 -7.049 -1.222 -2.316 1.00 0.00 O ATOM 206 CB ASP A 17 -3.749 -0.617 -2.706 1.00 0.00 C ATOM 207 CG ASP A 17 -3.602 -2.126 -2.695 1.00 0.00 C ATOM 208 OD1 ASP A 17 -4.181 -2.772 -1.795 1.00 0.00 O ATOM 209 OD2 ASP A 17 -2.909 -2.661 -3.585 1.00 0.00 O ATOM 0 H ASP A 17 -5.016 1.903 -2.922 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.361 -0.779 -4.117 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.954 -0.182 -3.312 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.623 -0.235 -1.693 1.00 0.00 H new ATOM 214 N CYS A 18 -6.123 0.460 -1.142 1.00 0.00 N ATOM 215 CA CYS A 18 -7.093 0.382 -0.056 1.00 0.00 C ATOM 216 C CYS A 18 -7.981 1.623 -0.030 1.00 0.00 C ATOM 217 O CYS A 18 -9.204 1.523 0.056 1.00 0.00 O ATOM 218 CB CYS A 18 -6.375 0.227 1.287 1.00 0.00 C ATOM 219 SG CYS A 18 -5.212 1.576 1.668 1.00 0.00 S ATOM 0 H CYS A 18 -5.413 1.182 -1.022 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.723 -0.491 -0.227 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.120 0.169 2.081 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.832 -0.718 1.290 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.444 1.790 0.641 1.00 0.00 H new ATOM 224 N GLY A 19 -7.355 2.794 -0.104 1.00 0.00 N ATOM 225 CA GLY A 19 -8.102 4.037 -0.088 1.00 0.00 C ATOM 226 C GLY A 19 -7.656 4.967 1.023 1.00 0.00 C ATOM 227 O GLY A 19 -8.457 5.364 1.870 1.00 0.00 O ATOM 0 H GLY A 19 -6.343 2.903 -0.175 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.985 4.540 -1.048 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.163 3.818 0.030 1.00 0.00 H new ATOM 231 N LYS A 20 -6.374 5.316 1.022 1.00 0.00 N ATOM 232 CA LYS A 20 -5.821 6.205 2.037 1.00 0.00 C ATOM 233 C LYS A 20 -5.124 7.398 1.393 1.00 0.00 C ATOM 234 O LYS A 20 -4.120 7.242 0.698 1.00 0.00 O ATOM 235 CB LYS A 20 -4.836 5.445 2.928 1.00 0.00 C ATOM 236 CG LYS A 20 -5.488 4.787 4.132 1.00 0.00 C ATOM 237 CD LYS A 20 -4.575 3.750 4.763 1.00 0.00 C ATOM 238 CE LYS A 20 -5.317 2.901 5.785 1.00 0.00 C ATOM 239 NZ LYS A 20 -4.533 1.699 6.181 1.00 0.00 N ATOM 0 H LYS A 20 -5.698 4.996 0.329 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.644 6.574 2.649 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.336 4.681 2.333 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.066 6.134 3.274 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.741 5.548 4.871 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.422 4.314 3.828 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.161 3.107 3.986 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.734 4.249 5.245 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.532 3.502 6.669 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.276 2.589 5.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.072 1.147 6.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.349 1.112 5.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.629 1.997 6.600 1.00 0.00 H new ATOM 253 N ALA A 21 -5.661 8.591 1.630 1.00 0.00 N ATOM 254 CA ALA A 21 -5.088 9.811 1.075 1.00 0.00 C ATOM 255 C ALA A 21 -4.034 10.396 2.010 1.00 0.00 C ATOM 256 O ALA A 21 -4.204 10.400 3.229 1.00 0.00 O ATOM 257 CB ALA A 21 -6.182 10.833 0.805 1.00 0.00 C ATOM 0 H ALA A 21 -6.492 8.738 2.203 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.602 9.559 0.133 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.739 11.739 0.391 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.898 10.421 0.094 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.694 11.073 1.737 1.00 0.00 H new ATOM 263 N PHE A 22 -2.944 10.888 1.430 1.00 0.00 N ATOM 264 CA PHE A 22 -1.861 11.474 2.211 1.00 0.00 C ATOM 265 C PHE A 22 -1.556 12.893 1.740 1.00 0.00 C ATOM 266 O PHE A 22 -1.784 13.237 0.579 1.00 0.00 O ATOM 267 CB PHE A 22 -0.603 10.609 2.109 1.00 0.00 C ATOM 268 CG PHE A 22 -0.828 9.176 2.499 1.00 0.00 C ATOM 269 CD1 PHE A 22 -1.414 8.287 1.613 1.00 0.00 C ATOM 270 CD2 PHE A 22 -0.454 8.719 3.752 1.00 0.00 C ATOM 271 CE1 PHE A 22 -1.622 6.967 1.968 1.00 0.00 C ATOM 272 CE2 PHE A 22 -0.658 7.400 4.113 1.00 0.00 C ATOM 273 CZ PHE A 22 -1.245 6.524 3.221 1.00 0.00 C ATOM 0 H PHE A 22 -2.787 10.892 0.422 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.180 11.517 3.252 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.229 10.644 1.086 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.173 11.033 2.746 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.712 8.629 0.633 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.002 9.401 4.455 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.078 6.284 1.267 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.359 7.055 5.092 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.409 5.494 3.503 1.00 0.00 H new ATOM 283 N THR A 23 -1.039 13.714 2.648 1.00 0.00 N ATOM 284 CA THR A 23 -0.704 15.096 2.327 1.00 0.00 C ATOM 285 C THR A 23 0.616 15.179 1.568 1.00 0.00 C ATOM 286 O THR A 23 0.744 15.943 0.611 1.00 0.00 O ATOM 287 CB THR A 23 -0.607 15.960 3.598 1.00 0.00 C ATOM 288 OG1 THR A 23 0.410 15.446 4.465 1.00 0.00 O ATOM 289 CG2 THR A 23 -1.938 15.991 4.334 1.00 0.00 C ATOM 0 H THR A 23 -0.843 13.446 3.612 1.00 0.00 H new ATOM 0 HA THR A 23 -1.507 15.478 1.697 1.00 0.00 H new ATOM 0 HB THR A 23 -0.350 16.976 3.300 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.466 16.003 5.270 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.845 16.607 5.228 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.704 16.410 3.682 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.220 14.977 4.620 1.00 0.00 H new ATOM 297 N ARG A 24 1.593 14.389 2.001 1.00 0.00 N ATOM 298 CA ARG A 24 2.903 14.375 1.361 1.00 0.00 C ATOM 299 C ARG A 24 3.218 12.992 0.798 1.00 0.00 C ATOM 300 O ARG A 24 2.886 11.973 1.403 1.00 0.00 O ATOM 301 CB ARG A 24 3.986 14.789 2.359 1.00 0.00 C ATOM 302 CG ARG A 24 3.624 16.020 3.175 1.00 0.00 C ATOM 303 CD ARG A 24 4.613 16.248 4.308 1.00 0.00 C ATOM 304 NE ARG A 24 5.772 17.023 3.874 1.00 0.00 N ATOM 305 CZ ARG A 24 5.775 18.347 3.769 1.00 0.00 C ATOM 306 NH1 ARG A 24 4.684 19.040 4.065 1.00 0.00 N ATOM 307 NH2 ARG A 24 6.869 18.980 3.367 1.00 0.00 N ATOM 0 H ARG A 24 1.502 13.751 2.792 1.00 0.00 H new ATOM 0 HA ARG A 24 2.885 15.089 0.537 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.180 13.958 3.037 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.912 14.982 1.818 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.605 16.895 2.526 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.620 15.904 3.584 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.114 16.769 5.126 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.945 15.286 4.698 1.00 0.00 H new ATOM 0 HE ARG A 24 6.627 16.519 3.638 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.841 18.556 4.374 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.688 20.057 3.984 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.710 18.450 3.138 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.870 19.997 3.287 1.00 0.00 H new ATOM 321 N LYS A 25 3.861 12.966 -0.365 1.00 0.00 N ATOM 322 CA LYS A 25 4.222 11.709 -1.011 1.00 0.00 C ATOM 323 C LYS A 25 4.750 10.705 0.008 1.00 0.00 C ATOM 324 O LYS A 25 4.347 9.542 0.014 1.00 0.00 O ATOM 325 CB LYS A 25 5.275 11.954 -2.095 1.00 0.00 C ATOM 326 CG LYS A 25 4.689 12.412 -3.419 1.00 0.00 C ATOM 327 CD LYS A 25 5.565 11.996 -4.589 1.00 0.00 C ATOM 328 CE LYS A 25 6.659 13.018 -4.857 1.00 0.00 C ATOM 329 NZ LYS A 25 6.206 14.083 -5.795 1.00 0.00 N ATOM 0 H LYS A 25 4.143 13.801 -0.879 1.00 0.00 H new ATOM 0 HA LYS A 25 3.325 11.295 -1.471 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.981 12.705 -1.741 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.840 11.036 -2.255 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.691 11.990 -3.542 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.578 13.496 -3.413 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.015 11.025 -4.381 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.950 11.877 -5.481 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.971 13.471 -3.916 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.532 12.515 -5.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.980 14.760 -5.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.932 13.654 -6.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.389 14.580 -5.387 1.00 0.00 H new ATOM 343 N SER A 26 5.652 11.163 0.870 1.00 0.00 N ATOM 344 CA SER A 26 6.237 10.303 1.893 1.00 0.00 C ATOM 345 C SER A 26 5.149 9.572 2.674 1.00 0.00 C ATOM 346 O SER A 26 5.124 8.342 2.722 1.00 0.00 O ATOM 347 CB SER A 26 7.100 11.128 2.849 1.00 0.00 C ATOM 348 OG SER A 26 8.158 10.349 3.381 1.00 0.00 O ATOM 0 H SER A 26 5.994 12.124 0.881 1.00 0.00 H new ATOM 0 HA SER A 26 6.864 9.562 1.396 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.508 11.991 2.323 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.483 11.513 3.661 1.00 0.00 H new ATOM 0 HG SER A 26 8.696 10.899 3.988 1.00 0.00 H new ATOM 354 N GLY A 27 4.251 10.338 3.286 1.00 0.00 N ATOM 355 CA GLY A 27 3.174 9.747 4.057 1.00 0.00 C ATOM 356 C GLY A 27 2.565 8.539 3.372 1.00 0.00 C ATOM 357 O GLY A 27 2.107 7.606 4.033 1.00 0.00 O ATOM 0 H GLY A 27 4.251 11.358 3.261 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.551 9.453 5.037 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.399 10.495 4.225 1.00 0.00 H new ATOM 361 N LEU A 28 2.559 8.556 2.044 1.00 0.00 N ATOM 362 CA LEU A 28 2.000 7.454 1.268 1.00 0.00 C ATOM 363 C LEU A 28 3.055 6.386 1.001 1.00 0.00 C ATOM 364 O LEU A 28 2.804 5.193 1.173 1.00 0.00 O ATOM 365 CB LEU A 28 1.435 7.972 -0.056 1.00 0.00 C ATOM 366 CG LEU A 28 1.115 6.911 -1.110 1.00 0.00 C ATOM 367 CD1 LEU A 28 -0.047 6.042 -0.657 1.00 0.00 C ATOM 368 CD2 LEU A 28 0.804 7.566 -2.448 1.00 0.00 C ATOM 0 H LEU A 28 2.935 9.320 1.482 1.00 0.00 H new ATOM 0 HA LEU A 28 1.194 7.005 1.849 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.524 8.532 0.155 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.150 8.675 -0.483 1.00 0.00 H new ATOM 0 HG LEU A 28 1.991 6.274 -1.234 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.260 5.293 -1.420 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.213 5.545 0.277 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.929 6.664 -0.503 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.579 6.796 -3.186 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.056 8.227 -2.339 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.666 8.145 -2.779 1.00 0.00 H new ATOM 380 N HIS A 29 4.239 6.822 0.581 1.00 0.00 N ATOM 381 CA HIS A 29 5.334 5.904 0.293 1.00 0.00 C ATOM 382 C HIS A 29 5.486 4.872 1.407 1.00 0.00 C ATOM 383 O HIS A 29 5.417 3.667 1.163 1.00 0.00 O ATOM 384 CB HIS A 29 6.642 6.675 0.116 1.00 0.00 C ATOM 385 CG HIS A 29 6.872 7.150 -1.286 1.00 0.00 C ATOM 386 ND1 HIS A 29 8.047 6.927 -1.973 1.00 0.00 N ATOM 387 CD2 HIS A 29 6.069 7.837 -2.132 1.00 0.00 C ATOM 388 CE1 HIS A 29 7.957 7.459 -3.179 1.00 0.00 C ATOM 389 NE2 HIS A 29 6.766 8.017 -3.301 1.00 0.00 N ATOM 0 H HIS A 29 4.464 7.806 0.433 1.00 0.00 H new ATOM 0 HA HIS A 29 5.101 5.381 -0.634 1.00 0.00 H new ATOM 0 HB2 HIS A 29 6.641 7.534 0.787 1.00 0.00 H new ATOM 0 HB3 HIS A 29 7.474 6.037 0.416 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.066 8.180 -1.926 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.727 7.441 -3.936 1.00 0.00 H new ATOM 0 HE2 HIS A 29 6.420 8.503 -4.129 1.00 0.00 H new ATOM 397 N ILE A 30 5.693 5.353 2.628 1.00 0.00 N ATOM 398 CA ILE A 30 5.853 4.473 3.779 1.00 0.00 C ATOM 399 C ILE A 30 4.660 3.536 3.924 1.00 0.00 C ATOM 400 O ILE A 30 4.812 2.371 4.296 1.00 0.00 O ATOM 401 CB ILE A 30 6.024 5.275 5.082 1.00 0.00 C ATOM 402 CG1 ILE A 30 7.393 5.958 5.111 1.00 0.00 C ATOM 403 CG2 ILE A 30 5.854 4.366 6.290 1.00 0.00 C ATOM 404 CD1 ILE A 30 7.394 7.336 4.488 1.00 0.00 C ATOM 0 H ILE A 30 5.754 6.348 2.846 1.00 0.00 H new ATOM 0 HA ILE A 30 6.754 3.885 3.604 1.00 0.00 H new ATOM 0 HB ILE A 30 5.254 6.045 5.120 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.730 6.035 6.145 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.114 5.331 4.587 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.978 4.948 7.203 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.858 3.922 6.274 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.604 3.576 6.259 1.00 0.00 H new ATOM 0 HD11 ILE A 30 8.397 7.760 4.544 1.00 0.00 H new ATOM 0 HD12 ILE A 30 7.088 7.264 3.444 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.698 7.979 5.026 1.00 0.00 H new ATOM 416 N HIS A 31 3.470 4.050 3.627 1.00 0.00 N ATOM 417 CA HIS A 31 2.249 3.258 3.723 1.00 0.00 C ATOM 418 C HIS A 31 2.266 2.111 2.717 1.00 0.00 C ATOM 419 O HIS A 31 1.976 0.966 3.063 1.00 0.00 O ATOM 420 CB HIS A 31 1.024 4.141 3.487 1.00 0.00 C ATOM 421 CG HIS A 31 -0.208 3.371 3.122 1.00 0.00 C ATOM 422 ND1 HIS A 31 -0.868 2.543 4.006 1.00 0.00 N ATOM 423 CD2 HIS A 31 -0.901 3.308 1.961 1.00 0.00 C ATOM 424 CE1 HIS A 31 -1.912 2.003 3.404 1.00 0.00 C ATOM 425 NE2 HIS A 31 -1.955 2.451 2.162 1.00 0.00 N ATOM 0 H HIS A 31 3.326 5.011 3.318 1.00 0.00 H new ATOM 0 HA HIS A 31 2.196 2.837 4.727 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.826 4.722 4.388 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.247 4.852 2.692 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.593 2.374 4.974 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.668 3.834 1.047 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -2.612 1.312 3.851 1.00 0.00 H new ATOM 433 N GLN A 32 2.606 2.427 1.472 1.00 0.00 N ATOM 434 CA GLN A 32 2.658 1.423 0.416 1.00 0.00 C ATOM 435 C GLN A 32 3.213 0.105 0.945 1.00 0.00 C ATOM 436 O GLN A 32 2.675 -0.965 0.662 1.00 0.00 O ATOM 437 CB GLN A 32 3.516 1.920 -0.749 1.00 0.00 C ATOM 438 CG GLN A 32 2.791 2.891 -1.667 1.00 0.00 C ATOM 439 CD GLN A 32 1.971 2.187 -2.730 1.00 0.00 C ATOM 440 OE1 GLN A 32 2.199 1.014 -3.031 1.00 0.00 O ATOM 441 NE2 GLN A 32 1.011 2.900 -3.307 1.00 0.00 N ATOM 0 H GLN A 32 2.850 3.370 1.170 1.00 0.00 H new ATOM 0 HA GLN A 32 1.641 1.253 0.062 1.00 0.00 H new ATOM 0 HB2 GLN A 32 4.408 2.405 -0.352 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.853 1.063 -1.333 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.137 3.528 -1.072 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.520 3.543 -2.148 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.857 3.869 -3.027 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.428 2.479 -4.030 1.00 0.00 H new ATOM 450 N GLN A 33 4.293 0.190 1.716 1.00 0.00 N ATOM 451 CA GLN A 33 4.922 -0.996 2.284 1.00 0.00 C ATOM 452 C GLN A 33 3.871 -1.997 2.754 1.00 0.00 C ATOM 453 O GLN A 33 3.894 -3.164 2.365 1.00 0.00 O ATOM 454 CB GLN A 33 5.832 -0.608 3.450 1.00 0.00 C ATOM 455 CG GLN A 33 7.183 -0.065 3.013 1.00 0.00 C ATOM 456 CD GLN A 33 8.227 -1.154 2.859 1.00 0.00 C ATOM 457 OE1 GLN A 33 8.663 -1.459 1.748 1.00 0.00 O ATOM 458 NE2 GLN A 33 8.635 -1.747 3.975 1.00 0.00 N ATOM 0 H GLN A 33 4.750 1.068 1.961 1.00 0.00 H new ATOM 0 HA GLN A 33 5.523 -1.466 1.505 1.00 0.00 H new ATOM 0 HB2 GLN A 33 5.328 0.142 4.059 1.00 0.00 H new ATOM 0 HB3 GLN A 33 5.988 -1.481 4.084 1.00 0.00 H new ATOM 0 HG2 GLN A 33 7.070 0.461 2.065 1.00 0.00 H new ATOM 0 HG3 GLN A 33 7.530 0.666 3.744 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.247 -1.463 4.875 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.336 -2.486 3.933 1.00 0.00 H new ATOM 467 N SER A 34 2.952 -1.531 3.593 1.00 0.00 N ATOM 468 CA SER A 34 1.894 -2.386 4.120 1.00 0.00 C ATOM 469 C SER A 34 1.438 -3.395 3.070 1.00 0.00 C ATOM 470 O SER A 34 1.261 -4.578 3.365 1.00 0.00 O ATOM 471 CB SER A 34 0.706 -1.539 4.580 1.00 0.00 C ATOM 472 OG SER A 34 1.052 -0.740 5.698 1.00 0.00 O ATOM 0 H SER A 34 2.918 -0.566 3.923 1.00 0.00 H new ATOM 0 HA SER A 34 2.294 -2.932 4.974 1.00 0.00 H new ATOM 0 HB2 SER A 34 0.372 -0.900 3.762 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.130 -2.189 4.838 1.00 0.00 H new ATOM 0 HG SER A 34 0.277 -0.207 5.972 1.00 0.00 H new ATOM 478 N HIS A 35 1.251 -2.920 1.843 1.00 0.00 N ATOM 479 CA HIS A 35 0.816 -3.780 0.749 1.00 0.00 C ATOM 480 C HIS A 35 2.007 -4.476 0.098 1.00 0.00 C ATOM 481 O HIS A 35 2.208 -4.385 -1.114 1.00 0.00 O ATOM 482 CB HIS A 35 0.054 -2.964 -0.297 1.00 0.00 C ATOM 483 CG HIS A 35 -0.969 -2.042 0.292 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.079 -2.489 0.978 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.045 -0.691 0.297 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.794 -1.452 1.377 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.188 -0.349 0.976 1.00 0.00 N ATOM 0 H HIS A 35 1.394 -1.944 1.582 1.00 0.00 H new ATOM 0 HA HIS A 35 0.153 -4.541 1.160 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.766 -2.379 -0.879 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.439 -3.646 -0.989 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.338 -0.008 -0.150 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.717 -1.498 1.936 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.516 0.602 1.144 1.00 0.00 H new