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 167:sc= -0.785 USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= -0.259 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.00345 K(o=-0.74,f=-3.6) USER MOD Set 1.4: A 32 GLN : amide:sc= 0.00289 K(o=-0.74,f=-1.7) USER MOD Set 1.5: A 35 HIS : no HD1:sc= 0.295 K(o=-0.74,f=-4.2) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -142:sc= -1.86 (180deg=-4.12!) USER MOD Single : A 16 SER OG : rot -54:sc= 0.0932 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.573 USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.026 X(o=-0.026,f=-0.11) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -2.505 15.461 -2.429 1.00 0.00 N ATOM 125 CA PRO A 12 -2.180 15.242 -3.841 1.00 0.00 C ATOM 126 C PRO A 12 -1.843 13.785 -4.139 1.00 0.00 C ATOM 127 O PRO A 12 -1.570 13.422 -5.284 1.00 0.00 O ATOM 128 CB PRO A 12 -0.954 16.131 -4.066 1.00 0.00 C ATOM 129 CG PRO A 12 -0.330 16.262 -2.719 1.00 0.00 C ATOM 130 CD PRO A 12 -1.464 16.237 -1.733 1.00 0.00 C ATOM 0 HA PRO A 12 -3.020 15.479 -4.494 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.264 15.681 -4.780 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.238 17.104 -4.467 1.00 0.00 H new ATOM 0 HG2 PRO A 12 0.368 15.446 -2.531 1.00 0.00 H new ATOM 0 HG3 PRO A 12 0.236 17.190 -2.640 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.171 15.765 -0.795 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.807 17.243 -1.490 1.00 0.00 H new ATOM 138 N TYR A 13 -1.864 12.954 -3.103 1.00 0.00 N ATOM 139 CA TYR A 13 -1.559 11.536 -3.254 1.00 0.00 C ATOM 140 C TYR A 13 -2.604 10.676 -2.551 1.00 0.00 C ATOM 141 O TYR A 13 -3.002 10.960 -1.421 1.00 0.00 O ATOM 142 CB TYR A 13 -0.169 11.230 -2.693 1.00 0.00 C ATOM 143 CG TYR A 13 0.909 12.157 -3.208 1.00 0.00 C ATOM 144 CD1 TYR A 13 1.323 12.104 -4.533 1.00 0.00 C ATOM 145 CD2 TYR A 13 1.515 13.084 -2.368 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.308 12.948 -5.008 1.00 0.00 C ATOM 147 CE2 TYR A 13 2.500 13.932 -2.835 1.00 0.00 C ATOM 148 CZ TYR A 13 2.894 13.861 -4.155 1.00 0.00 C ATOM 149 OH TYR A 13 3.875 14.704 -4.623 1.00 0.00 O ATOM 0 H TYR A 13 -2.089 13.238 -2.149 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.575 11.298 -4.318 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.203 11.295 -1.605 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.097 10.203 -2.943 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.867 11.391 -5.203 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.211 13.142 -1.333 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.618 12.894 -6.041 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.960 14.648 -2.170 1.00 0.00 H new ATOM 0 HH TYR A 13 4.182 15.285 -3.896 1.00 0.00 H new ATOM 159 N LYS A 14 -3.045 9.621 -3.228 1.00 0.00 N ATOM 160 CA LYS A 14 -4.043 8.716 -2.670 1.00 0.00 C ATOM 161 C LYS A 14 -3.699 7.264 -2.988 1.00 0.00 C ATOM 162 O LYS A 14 -3.476 6.908 -4.145 1.00 0.00 O ATOM 163 CB LYS A 14 -5.431 9.054 -3.218 1.00 0.00 C ATOM 164 CG LYS A 14 -6.510 8.076 -2.786 1.00 0.00 C ATOM 165 CD LYS A 14 -7.165 8.508 -1.485 1.00 0.00 C ATOM 166 CE LYS A 14 -8.366 9.407 -1.736 1.00 0.00 C ATOM 167 NZ LYS A 14 -7.956 10.791 -2.103 1.00 0.00 N ATOM 0 H LYS A 14 -2.727 9.372 -4.164 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.046 8.842 -1.587 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.708 10.056 -2.890 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.387 9.076 -4.307 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.266 7.999 -3.567 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.075 7.084 -2.664 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.479 7.627 -0.925 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.437 9.035 -0.868 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.975 8.985 -2.535 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.990 9.438 -0.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.608 11.474 -1.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.990 10.969 -1.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.984 10.899 -3.137 1.00 0.00 H new ATOM 181 N CYS A 15 -3.658 6.431 -1.954 1.00 0.00 N ATOM 182 CA CYS A 15 -3.343 5.018 -2.122 1.00 0.00 C ATOM 183 C CYS A 15 -4.387 4.327 -2.995 1.00 0.00 C ATOM 184 O CYS A 15 -5.540 4.170 -2.595 1.00 0.00 O ATOM 185 CB CYS A 15 -3.262 4.326 -0.760 1.00 0.00 C ATOM 186 SG CYS A 15 -2.684 2.600 -0.836 1.00 0.00 S ATOM 0 H CYS A 15 -3.839 6.711 -0.990 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.375 4.944 -2.617 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.592 4.894 -0.115 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.247 4.348 -0.294 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.380 2.191 0.360 1.00 0.00 H new ATOM 191 N SER A 16 -3.973 3.917 -4.190 1.00 0.00 N ATOM 192 CA SER A 16 -4.873 3.247 -5.121 1.00 0.00 C ATOM 193 C SER A 16 -4.977 1.759 -4.801 1.00 0.00 C ATOM 194 O SER A 16 -5.040 0.921 -5.701 1.00 0.00 O ATOM 195 CB SER A 16 -4.387 3.437 -6.560 1.00 0.00 C ATOM 196 OG SER A 16 -5.422 3.163 -7.488 1.00 0.00 O ATOM 0 H SER A 16 -3.021 4.037 -4.536 1.00 0.00 H new ATOM 0 HA SER A 16 -5.862 3.694 -5.016 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.034 4.459 -6.696 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.539 2.779 -6.751 1.00 0.00 H new ATOM 0 HG SER A 16 -5.783 2.267 -7.321 1.00 0.00 H new ATOM 202 N ASP A 17 -4.994 1.438 -3.512 1.00 0.00 N ATOM 203 CA ASP A 17 -5.091 0.051 -3.070 1.00 0.00 C ATOM 204 C ASP A 17 -6.216 -0.118 -2.054 1.00 0.00 C ATOM 205 O ASP A 17 -7.008 -1.057 -2.138 1.00 0.00 O ATOM 206 CB ASP A 17 -3.765 -0.407 -2.462 1.00 0.00 C ATOM 207 CG ASP A 17 -2.641 -0.436 -3.480 1.00 0.00 C ATOM 208 OD1 ASP A 17 -2.648 0.414 -4.395 1.00 0.00 O ATOM 209 OD2 ASP A 17 -1.755 -1.308 -3.361 1.00 0.00 O ATOM 0 H ASP A 17 -4.942 2.119 -2.755 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.315 -0.567 -3.940 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.494 0.261 -1.644 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.889 -1.402 -2.034 1.00 0.00 H new ATOM 214 N CYS A 18 -6.281 0.798 -1.093 1.00 0.00 N ATOM 215 CA CYS A 18 -7.307 0.750 -0.058 1.00 0.00 C ATOM 216 C CYS A 18 -8.193 1.992 -0.113 1.00 0.00 C ATOM 217 O CYS A 18 -9.419 1.894 -0.087 1.00 0.00 O ATOM 218 CB CYS A 18 -6.662 0.631 1.324 1.00 0.00 C ATOM 219 SG CYS A 18 -5.527 1.995 1.735 1.00 0.00 S ATOM 0 H CYS A 18 -5.635 1.583 -1.010 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.929 -0.127 -0.238 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.448 0.587 2.078 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.116 -0.311 1.378 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.634 2.114 0.797 1.00 0.00 H new ATOM 224 N GLY A 19 -7.561 3.159 -0.191 1.00 0.00 N ATOM 225 CA GLY A 19 -8.307 4.403 -0.248 1.00 0.00 C ATOM 226 C GLY A 19 -7.931 5.357 0.868 1.00 0.00 C ATOM 227 O GLY A 19 -8.778 5.753 1.669 1.00 0.00 O ATOM 0 H GLY A 19 -6.547 3.265 -0.216 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.130 4.885 -1.209 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.374 4.186 -0.192 1.00 0.00 H new ATOM 231 N LYS A 20 -6.656 5.727 0.924 1.00 0.00 N ATOM 232 CA LYS A 20 -6.168 6.639 1.951 1.00 0.00 C ATOM 233 C LYS A 20 -5.454 7.833 1.324 1.00 0.00 C ATOM 234 O LYS A 20 -4.452 7.673 0.628 1.00 0.00 O ATOM 235 CB LYS A 20 -5.220 5.908 2.904 1.00 0.00 C ATOM 236 CG LYS A 20 -5.927 5.237 4.069 1.00 0.00 C ATOM 237 CD LYS A 20 -5.030 4.219 4.754 1.00 0.00 C ATOM 238 CE LYS A 20 -5.465 3.971 6.190 1.00 0.00 C ATOM 239 NZ LYS A 20 -6.717 3.167 6.260 1.00 0.00 N ATOM 0 H LYS A 20 -5.942 5.409 0.269 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.027 7.005 2.513 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.665 5.155 2.344 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.490 6.618 3.293 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.239 5.992 4.790 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.832 4.744 3.712 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.052 3.281 4.199 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.999 4.573 4.741 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.670 3.452 6.726 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.618 4.926 6.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.980 3.020 7.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.483 3.673 5.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.564 2.246 5.803 1.00 0.00 H new ATOM 253 N ALA A 21 -5.977 9.028 1.576 1.00 0.00 N ATOM 254 CA ALA A 21 -5.387 10.248 1.039 1.00 0.00 C ATOM 255 C ALA A 21 -4.277 10.767 1.947 1.00 0.00 C ATOM 256 O ALA A 21 -4.460 10.895 3.158 1.00 0.00 O ATOM 257 CB ALA A 21 -6.458 11.313 0.849 1.00 0.00 C ATOM 0 H ALA A 21 -6.808 9.177 2.148 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.947 10.013 0.070 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.003 12.219 0.447 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.215 10.948 0.154 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.924 11.536 1.809 1.00 0.00 H new ATOM 263 N PHE A 22 -3.125 11.065 1.354 1.00 0.00 N ATOM 264 CA PHE A 22 -1.985 11.569 2.110 1.00 0.00 C ATOM 265 C PHE A 22 -1.557 12.941 1.599 1.00 0.00 C ATOM 266 O PHE A 22 -1.650 13.229 0.405 1.00 0.00 O ATOM 267 CB PHE A 22 -0.812 10.589 2.019 1.00 0.00 C ATOM 268 CG PHE A 22 -1.157 9.199 2.469 1.00 0.00 C ATOM 269 CD1 PHE A 22 -1.756 8.303 1.599 1.00 0.00 C ATOM 270 CD2 PHE A 22 -0.882 8.787 3.763 1.00 0.00 C ATOM 271 CE1 PHE A 22 -2.074 7.022 2.010 1.00 0.00 C ATOM 272 CE2 PHE A 22 -1.197 7.507 4.180 1.00 0.00 C ATOM 273 CZ PHE A 22 -1.795 6.624 3.302 1.00 0.00 C ATOM 0 H PHE A 22 -2.957 10.966 0.353 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.287 11.668 3.153 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.459 10.552 0.988 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.013 10.964 2.625 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.977 8.609 0.587 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.416 9.474 4.454 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.540 6.333 1.321 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.976 7.198 5.191 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.044 5.624 3.626 1.00 0.00 H new ATOM 283 N THR A 23 -1.086 13.786 2.511 1.00 0.00 N ATOM 284 CA THR A 23 -0.646 15.129 2.155 1.00 0.00 C ATOM 285 C THR A 23 0.808 15.126 1.696 1.00 0.00 C ATOM 286 O THR A 23 1.204 15.931 0.853 1.00 0.00 O ATOM 287 CB THR A 23 -0.797 16.103 3.338 1.00 0.00 C ATOM 288 OG1 THR A 23 -2.176 16.216 3.706 1.00 0.00 O ATOM 289 CG2 THR A 23 -0.247 17.476 2.983 1.00 0.00 C ATOM 0 H THR A 23 -1.000 13.563 3.503 1.00 0.00 H new ATOM 0 HA THR A 23 -1.283 15.464 1.336 1.00 0.00 H new ATOM 0 HB THR A 23 -0.228 15.708 4.180 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.264 16.836 4.460 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.365 18.146 3.834 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.810 17.391 2.732 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.792 17.876 2.128 1.00 0.00 H new ATOM 297 N ARG A 24 1.599 14.216 2.255 1.00 0.00 N ATOM 298 CA ARG A 24 3.010 14.109 1.903 1.00 0.00 C ATOM 299 C ARG A 24 3.269 12.859 1.068 1.00 0.00 C ATOM 300 O ARG A 24 2.917 11.749 1.466 1.00 0.00 O ATOM 301 CB ARG A 24 3.871 14.079 3.167 1.00 0.00 C ATOM 302 CG ARG A 24 3.281 13.236 4.286 1.00 0.00 C ATOM 303 CD ARG A 24 4.321 12.914 5.348 1.00 0.00 C ATOM 304 NE ARG A 24 4.374 13.937 6.390 1.00 0.00 N ATOM 305 CZ ARG A 24 5.191 13.878 7.436 1.00 0.00 C ATOM 306 NH1 ARG A 24 6.019 12.852 7.578 1.00 0.00 N ATOM 307 NH2 ARG A 24 5.182 14.848 8.342 1.00 0.00 N ATOM 0 H ARG A 24 1.287 13.542 2.954 1.00 0.00 H new ATOM 0 HA ARG A 24 3.278 14.983 1.309 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.859 13.693 2.915 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.010 15.099 3.526 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.446 13.768 4.742 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.882 12.310 3.873 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.092 11.949 5.799 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.301 12.822 4.880 1.00 0.00 H new ATOM 0 HE ARG A 24 3.750 14.740 6.310 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.030 12.105 6.883 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.645 12.809 8.382 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.547 15.639 8.235 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.810 14.802 9.145 1.00 0.00 H new ATOM 321 N LYS A 25 3.886 13.048 -0.094 1.00 0.00 N ATOM 322 CA LYS A 25 4.193 11.937 -0.987 1.00 0.00 C ATOM 323 C LYS A 25 4.749 10.750 -0.207 1.00 0.00 C ATOM 324 O LYS A 25 4.524 9.596 -0.570 1.00 0.00 O ATOM 325 CB LYS A 25 5.199 12.376 -2.053 1.00 0.00 C ATOM 326 CG LYS A 25 6.497 12.917 -1.479 1.00 0.00 C ATOM 327 CD LYS A 25 6.373 14.385 -1.106 1.00 0.00 C ATOM 328 CE LYS A 25 7.705 15.108 -1.239 1.00 0.00 C ATOM 329 NZ LYS A 25 8.511 15.019 0.010 1.00 0.00 N ATOM 0 H LYS A 25 4.183 13.961 -0.439 1.00 0.00 H new ATOM 0 HA LYS A 25 3.268 11.628 -1.474 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.423 11.528 -2.700 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.741 13.142 -2.679 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.775 12.339 -0.598 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.298 12.792 -2.208 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.633 14.863 -1.747 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.011 14.472 -0.081 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.270 14.680 -2.067 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.527 16.155 -1.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.411 15.524 -0.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.983 15.450 0.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.703 14.021 0.229 1.00 0.00 H new ATOM 343 N SER A 26 5.475 11.041 0.868 1.00 0.00 N ATOM 344 CA SER A 26 6.065 9.998 1.698 1.00 0.00 C ATOM 345 C SER A 26 4.997 9.302 2.537 1.00 0.00 C ATOM 346 O SER A 26 4.896 8.076 2.541 1.00 0.00 O ATOM 347 CB SER A 26 7.141 10.589 2.610 1.00 0.00 C ATOM 348 OG SER A 26 6.631 11.676 3.363 1.00 0.00 O ATOM 0 H SER A 26 5.669 11.991 1.184 1.00 0.00 H new ATOM 0 HA SER A 26 6.523 9.260 1.039 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.514 9.818 3.285 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.987 10.924 2.010 1.00 0.00 H new ATOM 0 HG SER A 26 7.338 12.035 3.939 1.00 0.00 H new ATOM 354 N GLY A 27 4.202 10.096 3.248 1.00 0.00 N ATOM 355 CA GLY A 27 3.152 9.541 4.081 1.00 0.00 C ATOM 356 C GLY A 27 2.458 8.361 3.430 1.00 0.00 C ATOM 357 O GLY A 27 1.977 7.458 4.116 1.00 0.00 O ATOM 0 H GLY A 27 4.267 11.114 3.262 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.577 9.228 5.035 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.417 10.316 4.298 1.00 0.00 H new ATOM 361 N LEU A 28 2.404 8.368 2.103 1.00 0.00 N ATOM 362 CA LEU A 28 1.761 7.291 1.358 1.00 0.00 C ATOM 363 C LEU A 28 2.757 6.180 1.038 1.00 0.00 C ATOM 364 O LEU A 28 2.504 5.007 1.312 1.00 0.00 O ATOM 365 CB LEU A 28 1.151 7.832 0.064 1.00 0.00 C ATOM 366 CG LEU A 28 0.807 6.792 -1.002 1.00 0.00 C ATOM 367 CD1 LEU A 28 -0.258 5.834 -0.490 1.00 0.00 C ATOM 368 CD2 LEU A 28 0.343 7.473 -2.282 1.00 0.00 C ATOM 0 H LEU A 28 2.798 9.107 1.521 1.00 0.00 H new ATOM 0 HA LEU A 28 0.968 6.876 1.980 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.243 8.379 0.315 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.847 8.551 -0.369 1.00 0.00 H new ATOM 0 HG LEU A 28 1.706 6.218 -1.225 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.490 5.101 -1.263 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.111 5.321 0.398 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.159 6.393 -0.238 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.102 6.717 -3.030 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.543 8.073 -2.074 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.137 8.117 -2.660 1.00 0.00 H new ATOM 380 N HIS A 29 3.892 6.559 0.459 1.00 0.00 N ATOM 381 CA HIS A 29 4.928 5.596 0.105 1.00 0.00 C ATOM 382 C HIS A 29 5.171 4.614 1.247 1.00 0.00 C ATOM 383 O HIS A 29 5.105 3.399 1.058 1.00 0.00 O ATOM 384 CB HIS A 29 6.228 6.319 -0.247 1.00 0.00 C ATOM 385 CG HIS A 29 6.340 6.680 -1.696 1.00 0.00 C ATOM 386 ND1 HIS A 29 7.426 6.338 -2.475 1.00 0.00 N ATOM 387 CD2 HIS A 29 5.494 7.355 -2.509 1.00 0.00 C ATOM 388 CE1 HIS A 29 7.243 6.789 -3.703 1.00 0.00 C ATOM 389 NE2 HIS A 29 6.078 7.409 -3.750 1.00 0.00 N ATOM 0 H HIS A 29 4.117 7.526 0.225 1.00 0.00 H new ATOM 0 HA HIS A 29 4.586 5.036 -0.765 1.00 0.00 H new ATOM 0 HB2 HIS A 29 6.303 7.227 0.352 1.00 0.00 H new ATOM 0 HB3 HIS A 29 7.072 5.686 0.027 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.537 7.773 -2.233 1.00 0.00 H new ATOM 0 HE1 HIS A 29 7.929 6.671 -4.528 1.00 0.00 H new ATOM 0 HE2 HIS A 29 5.677 7.856 -4.575 1.00 0.00 H new ATOM 397 N ILE A 30 5.452 5.149 2.430 1.00 0.00 N ATOM 398 CA ILE A 30 5.704 4.320 3.602 1.00 0.00 C ATOM 399 C ILE A 30 4.506 3.430 3.914 1.00 0.00 C ATOM 400 O ILE A 30 4.663 2.290 4.353 1.00 0.00 O ATOM 401 CB ILE A 30 6.029 5.178 4.840 1.00 0.00 C ATOM 402 CG1 ILE A 30 7.355 5.914 4.643 1.00 0.00 C ATOM 403 CG2 ILE A 30 6.078 4.309 6.088 1.00 0.00 C ATOM 404 CD1 ILE A 30 7.205 7.262 3.975 1.00 0.00 C ATOM 0 H ILE A 30 5.511 6.153 2.602 1.00 0.00 H new ATOM 0 HA ILE A 30 6.566 3.695 3.367 1.00 0.00 H new ATOM 0 HB ILE A 30 5.240 5.919 4.968 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.833 6.050 5.613 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.020 5.293 4.044 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.309 4.929 6.954 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.111 3.827 6.234 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.849 3.548 5.971 1.00 0.00 H new ATOM 0 HD11 ILE A 30 8.185 7.726 3.868 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.756 7.132 2.991 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.566 7.901 4.584 1.00 0.00 H new ATOM 416 N HIS A 31 3.308 3.958 3.684 1.00 0.00 N ATOM 417 CA HIS A 31 2.081 3.211 3.939 1.00 0.00 C ATOM 418 C HIS A 31 1.951 2.036 2.973 1.00 0.00 C ATOM 419 O HIS A 31 1.520 0.950 3.359 1.00 0.00 O ATOM 420 CB HIS A 31 0.865 4.128 3.812 1.00 0.00 C ATOM 421 CG HIS A 31 -0.399 3.403 3.464 1.00 0.00 C ATOM 422 ND1 HIS A 31 -1.000 2.491 4.307 1.00 0.00 N ATOM 423 CD2 HIS A 31 -1.177 3.460 2.358 1.00 0.00 C ATOM 424 CE1 HIS A 31 -2.091 2.018 3.733 1.00 0.00 C ATOM 425 NE2 HIS A 31 -2.222 2.590 2.550 1.00 0.00 N ATOM 0 H HIS A 31 3.161 4.900 3.322 1.00 0.00 H new ATOM 0 HA HIS A 31 2.126 2.820 4.956 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.722 4.660 4.753 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.065 4.879 3.048 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.655 2.224 5.229 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.008 4.075 1.487 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -2.762 1.287 4.159 1.00 0.00 H new ATOM 433 N GLN A 32 2.325 2.264 1.718 1.00 0.00 N ATOM 434 CA GLN A 32 2.247 1.225 0.699 1.00 0.00 C ATOM 435 C GLN A 32 3.157 0.051 1.047 1.00 0.00 C ATOM 436 O GLN A 32 2.777 -1.109 0.887 1.00 0.00 O ATOM 437 CB GLN A 32 2.630 1.793 -0.669 1.00 0.00 C ATOM 438 CG GLN A 32 1.460 2.402 -1.424 1.00 0.00 C ATOM 439 CD GLN A 32 0.703 1.381 -2.251 1.00 0.00 C ATOM 440 OE1 GLN A 32 0.830 0.175 -2.037 1.00 0.00 O ATOM 441 NE2 GLN A 32 -0.090 1.859 -3.202 1.00 0.00 N ATOM 0 H GLN A 32 2.685 3.158 1.383 1.00 0.00 H new ATOM 0 HA GLN A 32 1.219 0.866 0.661 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.400 2.553 -0.535 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.068 0.999 -1.273 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.777 2.867 -0.713 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.827 3.193 -2.078 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.165 2.866 -3.345 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.624 1.219 -3.790 1.00 0.00 H new ATOM 450 N GLN A 33 4.358 0.361 1.524 1.00 0.00 N ATOM 451 CA GLN A 33 5.322 -0.669 1.894 1.00 0.00 C ATOM 452 C GLN A 33 4.663 -1.751 2.742 1.00 0.00 C ATOM 453 O GLN A 33 5.121 -2.893 2.775 1.00 0.00 O ATOM 454 CB GLN A 33 6.494 -0.050 2.657 1.00 0.00 C ATOM 455 CG GLN A 33 7.304 0.937 1.831 1.00 0.00 C ATOM 456 CD GLN A 33 8.052 0.270 0.694 1.00 0.00 C ATOM 457 OE1 GLN A 33 7.522 0.117 -0.407 1.00 0.00 O ATOM 458 NE2 GLN A 33 9.291 -0.131 0.954 1.00 0.00 N ATOM 0 H GLN A 33 4.687 1.316 1.663 1.00 0.00 H new ATOM 0 HA GLN A 33 5.695 -1.127 0.978 1.00 0.00 H new ATOM 0 HB2 GLN A 33 6.113 0.457 3.543 1.00 0.00 H new ATOM 0 HB3 GLN A 33 7.152 -0.847 3.004 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.638 1.698 1.425 1.00 0.00 H new ATOM 0 HG3 GLN A 33 8.016 1.449 2.479 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.691 0.016 1.881 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.843 -0.586 0.227 1.00 0.00 H new ATOM 467 N SER A 34 3.584 -1.385 3.428 1.00 0.00 N ATOM 468 CA SER A 34 2.864 -2.324 4.280 1.00 0.00 C ATOM 469 C SER A 34 1.933 -3.205 3.452 1.00 0.00 C ATOM 470 O SER A 34 1.771 -4.393 3.733 1.00 0.00 O ATOM 471 CB SER A 34 2.061 -1.569 5.341 1.00 0.00 C ATOM 472 OG SER A 34 2.919 -0.898 6.248 1.00 0.00 O ATOM 0 H SER A 34 3.190 -0.445 3.410 1.00 0.00 H new ATOM 0 HA SER A 34 3.596 -2.963 4.774 1.00 0.00 H new ATOM 0 HB2 SER A 34 1.402 -0.848 4.858 1.00 0.00 H new ATOM 0 HB3 SER A 34 1.425 -2.267 5.886 1.00 0.00 H new ATOM 0 HG SER A 34 2.382 -0.422 6.915 1.00 0.00 H new ATOM 478 N HIS A 35 1.323 -2.613 2.430 1.00 0.00 N ATOM 479 CA HIS A 35 0.408 -3.343 1.560 1.00 0.00 C ATOM 480 C HIS A 35 1.099 -4.553 0.937 1.00 0.00 C ATOM 481 O HIS A 35 0.519 -5.636 0.849 1.00 0.00 O ATOM 482 CB HIS A 35 -0.126 -2.424 0.460 1.00 0.00 C ATOM 483 CG HIS A 35 -1.370 -1.686 0.848 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.556 -2.320 1.156 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.609 -0.360 0.979 1.00 0.00 C ATOM 486 CE1 HIS A 35 -3.470 -1.415 1.458 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.921 -0.218 1.358 1.00 0.00 N ATOM 0 H HIS A 35 1.446 -1.631 2.184 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.427 -3.695 2.166 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.647 -1.703 0.194 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.329 -3.018 -0.431 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.900 0.438 0.816 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.493 -1.619 1.739 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -3.395 0.668 1.534 1.00 0.00 H new