USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 176 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 110:sc= -1.04 USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= -0.201 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.86! K(o=-5.1!,f=-7.9) USER MOD Set 1.4: A 35 HIS : no HE2:sc=-0.00363 K(o=-5.1,f=-5.7) USER MOD Set 2.1: A 13 SER OG : rot 26:sc= 0.501 USER MOD Set 2.2: A 25 SER OG : rot -4:sc= 0.0442 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 20 LYS NZ :NH3+ 143:sc= 1.08 (180deg=0.459) USER MOD Single : A 24 HIS : no HD1:sc= -4.72! C(o=-4.7!,f=-4.9!) USER MOD Single : A 26 SER OG : rot 180:sc= 0.018 USER MOD Single : A 32 GLN : amide:sc= -0.0399 K(o=-0.04,f=-0.72) USER MOD ----------------------------------------------------------------- ATOM 136 N SER A 13 -4.963 2.450 1.897 1.00 0.00 N ATOM 137 CA SER A 13 -3.606 1.923 1.825 1.00 0.00 C ATOM 138 C SER A 13 -3.581 0.437 2.172 1.00 0.00 C ATOM 139 O SER A 13 -3.048 0.040 3.208 1.00 0.00 O ATOM 140 CB SER A 13 -2.685 2.695 2.773 1.00 0.00 C ATOM 141 OG SER A 13 -3.028 4.069 2.810 1.00 0.00 O ATOM 0 HA SER A 13 -3.249 2.046 0.803 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.753 2.273 3.776 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.650 2.584 2.450 1.00 0.00 H new ATOM 0 HG SER A 13 -3.973 4.177 2.574 1.00 0.00 H new ATOM 147 N GLU A 14 -4.162 -0.378 1.297 1.00 0.00 N ATOM 148 CA GLU A 14 -4.207 -1.819 1.510 1.00 0.00 C ATOM 149 C GLU A 14 -3.046 -2.511 0.801 1.00 0.00 C ATOM 150 O GLU A 14 -2.623 -2.092 -0.277 1.00 0.00 O ATOM 151 CB GLU A 14 -5.537 -2.390 1.012 1.00 0.00 C ATOM 152 CG GLU A 14 -5.519 -3.897 0.820 1.00 0.00 C ATOM 153 CD GLU A 14 -6.789 -4.418 0.176 1.00 0.00 C ATOM 154 OE1 GLU A 14 -7.885 -4.087 0.674 1.00 0.00 O ATOM 155 OE2 GLU A 14 -6.687 -5.157 -0.825 1.00 0.00 O ATOM 0 H GLU A 14 -4.608 -0.065 0.435 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.119 -2.005 2.580 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.322 -2.132 1.723 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.795 -1.915 0.066 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.664 -4.171 0.202 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.381 -4.381 1.787 1.00 0.00 H new ATOM 162 N CYS A 15 -2.535 -3.574 1.414 1.00 0.00 N ATOM 163 CA CYS A 15 -1.423 -4.324 0.844 1.00 0.00 C ATOM 164 C CYS A 15 -1.918 -5.323 -0.198 1.00 0.00 C ATOM 165 O CYS A 15 -2.565 -6.315 0.136 1.00 0.00 O ATOM 166 CB CYS A 15 -0.658 -5.059 1.947 1.00 0.00 C ATOM 167 SG CYS A 15 0.998 -5.631 1.448 1.00 0.00 S ATOM 0 H CYS A 15 -2.874 -3.935 2.306 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.753 -3.617 0.355 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.558 -4.398 2.808 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.245 -5.918 2.271 1.00 0.00 H new ATOM 0 HG CYS A 15 1.903 -4.929 2.063 1.00 0.00 H new ATOM 172 N GLN A 16 -1.609 -5.052 -1.462 1.00 0.00 N ATOM 173 CA GLN A 16 -2.023 -5.926 -2.554 1.00 0.00 C ATOM 174 C GLN A 16 -1.270 -7.251 -2.505 1.00 0.00 C ATOM 175 O GLN A 16 -1.691 -8.237 -3.109 1.00 0.00 O ATOM 176 CB GLN A 16 -1.788 -5.241 -3.901 1.00 0.00 C ATOM 177 CG GLN A 16 -0.370 -4.726 -4.083 1.00 0.00 C ATOM 178 CD GLN A 16 -0.071 -4.332 -5.516 1.00 0.00 C ATOM 179 OE1 GLN A 16 -0.959 -3.900 -6.251 1.00 0.00 O ATOM 180 NE2 GLN A 16 1.185 -4.480 -5.921 1.00 0.00 N ATOM 0 H GLN A 16 -1.074 -4.235 -1.755 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.088 -6.130 -2.440 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.015 -5.945 -4.702 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.484 -4.408 -4.002 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.214 -3.865 -3.433 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.335 -5.495 -3.767 1.00 0.00 H new ATOM 0 HE21 GLN A 16 1.889 -4.842 -5.278 1.00 0.00 H new ATOM 0 HE22 GLN A 16 1.446 -4.232 -6.875 1.00 0.00 H new ATOM 189 N GLU A 17 -0.154 -7.266 -1.783 1.00 0.00 N ATOM 190 CA GLU A 17 0.658 -8.470 -1.658 1.00 0.00 C ATOM 191 C GLU A 17 -0.081 -9.545 -0.867 1.00 0.00 C ATOM 192 O GLU A 17 -0.169 -10.697 -1.294 1.00 0.00 O ATOM 193 CB GLU A 17 1.990 -8.146 -0.977 1.00 0.00 C ATOM 194 CG GLU A 17 2.936 -7.336 -1.847 1.00 0.00 C ATOM 195 CD GLU A 17 3.218 -8.001 -3.180 1.00 0.00 C ATOM 196 OE1 GLU A 17 3.561 -9.202 -3.184 1.00 0.00 O ATOM 197 OE2 GLU A 17 3.095 -7.321 -4.220 1.00 0.00 O ATOM 0 H GLU A 17 0.208 -6.458 -1.276 1.00 0.00 H new ATOM 0 HA GLU A 17 0.854 -8.850 -2.661 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.794 -7.595 -0.057 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.479 -9.078 -0.692 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.508 -6.349 -2.021 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.875 -7.186 -1.314 1.00 0.00 H new ATOM 204 N CYS A 18 -0.611 -9.161 0.290 1.00 0.00 N ATOM 205 CA CYS A 18 -1.343 -10.090 1.143 1.00 0.00 C ATOM 206 C CYS A 18 -2.817 -9.705 1.228 1.00 0.00 C ATOM 207 O CYS A 18 -3.697 -10.563 1.184 1.00 0.00 O ATOM 208 CB CYS A 18 -0.730 -10.119 2.544 1.00 0.00 C ATOM 209 SG CYS A 18 -0.642 -8.488 3.351 1.00 0.00 S ATOM 0 H CYS A 18 -0.547 -8.212 0.658 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.271 -11.084 0.701 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.315 -10.792 3.171 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.275 -10.536 2.481 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.015 -7.654 2.576 1.00 0.00 H new ATOM 214 N GLY A 19 -3.077 -8.407 1.351 1.00 0.00 N ATOM 215 CA GLY A 19 -4.445 -7.930 1.441 1.00 0.00 C ATOM 216 C GLY A 19 -4.769 -7.350 2.803 1.00 0.00 C ATOM 217 O GLY A 19 -5.851 -7.580 3.343 1.00 0.00 O ATOM 0 H GLY A 19 -2.365 -7.677 1.390 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.613 -7.171 0.677 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.128 -8.752 1.228 1.00 0.00 H new ATOM 221 N LYS A 20 -3.828 -6.597 3.362 1.00 0.00 N ATOM 222 CA LYS A 20 -4.017 -5.982 4.671 1.00 0.00 C ATOM 223 C LYS A 20 -4.317 -4.493 4.534 1.00 0.00 C ATOM 224 O LYS A 20 -3.506 -3.733 4.003 1.00 0.00 O ATOM 225 CB LYS A 20 -2.772 -6.185 5.537 1.00 0.00 C ATOM 226 CG LYS A 20 -3.071 -6.260 7.024 1.00 0.00 C ATOM 227 CD LYS A 20 -2.034 -7.091 7.760 1.00 0.00 C ATOM 228 CE LYS A 20 -2.017 -6.773 9.247 1.00 0.00 C ATOM 229 NZ LYS A 20 -1.258 -5.525 9.539 1.00 0.00 N ATOM 0 H LYS A 20 -2.926 -6.398 2.929 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.869 -6.463 5.152 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.271 -7.103 5.229 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.076 -5.366 5.356 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.096 -5.254 7.442 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.060 -6.693 7.176 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.246 -8.150 7.616 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.048 -6.903 7.336 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.040 -6.668 9.608 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.571 -7.605 9.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.727 -5.006 10.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.288 -5.768 9.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.229 -4.929 8.687 1.00 0.00 H new ATOM 243 N ILE A 21 -5.485 -4.082 5.018 1.00 0.00 N ATOM 244 CA ILE A 21 -5.889 -2.683 4.951 1.00 0.00 C ATOM 245 C ILE A 21 -5.251 -1.872 6.074 1.00 0.00 C ATOM 246 O ILE A 21 -5.250 -2.289 7.232 1.00 0.00 O ATOM 247 CB ILE A 21 -7.420 -2.536 5.033 1.00 0.00 C ATOM 248 CG1 ILE A 21 -8.088 -3.263 3.864 1.00 0.00 C ATOM 249 CG2 ILE A 21 -7.810 -1.065 5.042 1.00 0.00 C ATOM 250 CD1 ILE A 21 -8.347 -4.728 4.133 1.00 0.00 C ATOM 0 H ILE A 21 -6.167 -4.698 5.460 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.546 -2.300 3.990 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.765 -2.990 5.962 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -9.033 -2.772 3.633 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.457 -3.170 2.980 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.895 -0.977 5.100 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.359 -0.574 5.905 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.456 -0.589 4.128 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.822 -5.179 3.262 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.402 -5.234 4.334 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -9.004 -4.829 4.997 1.00 0.00 H new ATOM 262 N PHE A 22 -4.709 -0.711 5.723 1.00 0.00 N ATOM 263 CA PHE A 22 -4.067 0.160 6.701 1.00 0.00 C ATOM 264 C PHE A 22 -4.662 1.565 6.650 1.00 0.00 C ATOM 265 O PHE A 22 -4.830 2.141 5.575 1.00 0.00 O ATOM 266 CB PHE A 22 -2.560 0.223 6.448 1.00 0.00 C ATOM 267 CG PHE A 22 -1.871 -1.103 6.600 1.00 0.00 C ATOM 268 CD1 PHE A 22 -1.470 -1.552 7.849 1.00 0.00 C ATOM 269 CD2 PHE A 22 -1.623 -1.901 5.495 1.00 0.00 C ATOM 270 CE1 PHE A 22 -0.837 -2.772 7.993 1.00 0.00 C ATOM 271 CE2 PHE A 22 -0.990 -3.122 5.633 1.00 0.00 C ATOM 272 CZ PHE A 22 -0.595 -3.557 6.883 1.00 0.00 C ATOM 0 H PHE A 22 -4.701 -0.351 4.769 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.244 -0.256 7.693 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.384 0.602 5.441 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.113 0.937 7.140 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.655 -0.941 8.720 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.928 -1.565 4.515 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.532 -3.111 8.972 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.804 -3.736 4.764 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.098 -4.509 6.992 1.00 0.00 H new ATOM 282 N ARG A 23 -4.978 2.109 7.821 1.00 0.00 N ATOM 283 CA ARG A 23 -5.555 3.445 7.911 1.00 0.00 C ATOM 284 C ARG A 23 -4.818 4.418 6.996 1.00 0.00 C ATOM 285 O ARG A 23 -5.363 4.874 5.989 1.00 0.00 O ATOM 286 CB ARG A 23 -5.505 3.949 9.355 1.00 0.00 C ATOM 287 CG ARG A 23 -6.465 5.093 9.634 1.00 0.00 C ATOM 288 CD ARG A 23 -7.823 4.582 10.091 1.00 0.00 C ATOM 289 NE ARG A 23 -8.683 5.662 10.565 1.00 0.00 N ATOM 290 CZ ARG A 23 -9.291 6.525 9.758 1.00 0.00 C ATOM 291 NH1 ARG A 23 -9.134 6.433 8.445 1.00 0.00 N ATOM 292 NH2 ARG A 23 -10.059 7.481 10.265 1.00 0.00 N ATOM 0 H ARG A 23 -4.844 1.646 8.720 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.595 3.387 7.589 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.733 3.122 10.028 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.490 4.274 9.582 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.044 5.744 10.400 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.586 5.696 8.734 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.312 4.065 9.266 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.686 3.851 10.888 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.825 5.760 11.570 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.545 5.698 8.052 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.602 7.097 7.828 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.183 7.554 11.275 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.525 8.143 9.645 1.00 0.00 H new ATOM 306 N HIS A 24 -3.577 4.733 7.352 1.00 0.00 N ATOM 307 CA HIS A 24 -2.765 5.653 6.562 1.00 0.00 C ATOM 308 C HIS A 24 -1.585 4.925 5.924 1.00 0.00 C ATOM 309 O HIS A 24 -1.011 4.014 6.518 1.00 0.00 O ATOM 310 CB HIS A 24 -2.259 6.800 7.437 1.00 0.00 C ATOM 311 CG HIS A 24 -1.923 6.383 8.836 1.00 0.00 C ATOM 312 ND1 HIS A 24 -0.629 6.213 9.281 1.00 0.00 N ATOM 313 CD2 HIS A 24 -2.722 6.103 9.892 1.00 0.00 C ATOM 314 CE1 HIS A 24 -0.647 5.845 10.550 1.00 0.00 C ATOM 315 NE2 HIS A 24 -1.905 5.771 10.945 1.00 0.00 N ATOM 0 H HIS A 24 -3.111 4.365 8.182 1.00 0.00 H new ATOM 0 HA HIS A 24 -3.390 6.061 5.768 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -1.374 7.236 6.974 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.018 7.582 7.472 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -3.801 6.135 9.904 1.00 0.00 H new ATOM 0 HE1 HIS A 24 0.220 5.640 11.160 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -2.219 5.510 11.880 1.00 0.00 H new ATOM 323 N SER A 25 -1.231 5.334 4.710 1.00 0.00 N ATOM 324 CA SER A 25 -0.123 4.719 3.989 1.00 0.00 C ATOM 325 C SER A 25 0.986 4.301 4.950 1.00 0.00 C ATOM 326 O SER A 25 1.414 3.147 4.958 1.00 0.00 O ATOM 327 CB SER A 25 0.432 5.686 2.942 1.00 0.00 C ATOM 328 OG SER A 25 -0.544 5.992 1.962 1.00 0.00 O ATOM 0 H SER A 25 -1.696 6.089 4.205 1.00 0.00 H new ATOM 0 HA SER A 25 -0.500 3.828 3.487 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.763 6.603 3.429 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.307 5.246 2.463 1.00 0.00 H new ATOM 0 HG SER A 25 -1.355 5.469 2.134 1.00 0.00 H new ATOM 334 N SER A 26 1.445 5.249 5.761 1.00 0.00 N ATOM 335 CA SER A 26 2.507 4.982 6.725 1.00 0.00 C ATOM 336 C SER A 26 2.398 3.563 7.273 1.00 0.00 C ATOM 337 O SER A 26 3.267 2.723 7.032 1.00 0.00 O ATOM 338 CB SER A 26 2.447 5.991 7.874 1.00 0.00 C ATOM 339 OG SER A 26 2.291 7.312 7.385 1.00 0.00 O ATOM 0 H SER A 26 1.099 6.208 5.770 1.00 0.00 H new ATOM 0 HA SER A 26 3.464 5.083 6.212 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.617 5.744 8.536 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.358 5.925 8.468 1.00 0.00 H new ATOM 0 HG SER A 26 2.254 7.937 8.139 1.00 0.00 H new ATOM 345 N LEU A 27 1.326 3.301 8.012 1.00 0.00 N ATOM 346 CA LEU A 27 1.102 1.983 8.596 1.00 0.00 C ATOM 347 C LEU A 27 1.463 0.881 7.606 1.00 0.00 C ATOM 348 O LEU A 27 2.156 -0.077 7.953 1.00 0.00 O ATOM 349 CB LEU A 27 -0.358 1.837 9.029 1.00 0.00 C ATOM 350 CG LEU A 27 -0.720 2.444 10.385 1.00 0.00 C ATOM 351 CD1 LEU A 27 -2.225 2.406 10.602 1.00 0.00 C ATOM 352 CD2 LEU A 27 0.001 1.711 11.507 1.00 0.00 C ATOM 0 H LEU A 27 0.598 3.984 8.221 1.00 0.00 H new ATOM 0 HA LEU A 27 1.745 1.886 9.470 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.989 2.296 8.268 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.605 0.776 9.051 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.398 3.485 10.393 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.464 2.842 11.572 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.720 2.976 9.816 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.571 1.373 10.574 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.268 2.156 12.465 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.290 0.660 11.501 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.078 1.790 11.360 1.00 0.00 H new ATOM 364 N LEU A 28 0.993 1.023 6.372 1.00 0.00 N ATOM 365 CA LEU A 28 1.268 0.040 5.330 1.00 0.00 C ATOM 366 C LEU A 28 2.747 0.044 4.955 1.00 0.00 C ATOM 367 O LEU A 28 3.332 -1.006 4.688 1.00 0.00 O ATOM 368 CB LEU A 28 0.416 0.326 4.093 1.00 0.00 C ATOM 369 CG LEU A 28 0.865 -0.349 2.797 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.609 -1.847 2.859 1.00 0.00 C ATOM 371 CD2 LEU A 28 0.154 0.266 1.601 1.00 0.00 C ATOM 0 H LEU A 28 0.419 1.810 6.068 1.00 0.00 H new ATOM 0 HA LEU A 28 1.013 -0.946 5.719 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.608 0.018 4.303 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.398 1.404 3.930 1.00 0.00 H new ATOM 0 HG LEU A 28 1.937 -0.189 2.679 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.935 -2.311 1.928 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.165 -2.277 3.692 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.456 -2.028 3.001 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.486 -0.227 0.687 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.923 0.137 1.712 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.388 1.329 1.545 1.00 0.00 H new ATOM 383 N ILE A 29 3.345 1.230 4.940 1.00 0.00 N ATOM 384 CA ILE A 29 4.755 1.370 4.601 1.00 0.00 C ATOM 385 C ILE A 29 5.623 0.479 5.484 1.00 0.00 C ATOM 386 O ILE A 29 6.522 -0.206 4.998 1.00 0.00 O ATOM 387 CB ILE A 29 5.227 2.829 4.743 1.00 0.00 C ATOM 388 CG1 ILE A 29 4.421 3.740 3.814 1.00 0.00 C ATOM 389 CG2 ILE A 29 6.714 2.937 4.441 1.00 0.00 C ATOM 390 CD1 ILE A 29 4.745 5.209 3.978 1.00 0.00 C ATOM 0 H ILE A 29 2.875 2.108 5.159 1.00 0.00 H new ATOM 0 HA ILE A 29 4.861 1.062 3.561 1.00 0.00 H new ATOM 0 HB ILE A 29 5.062 3.151 5.771 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.608 3.448 2.781 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.358 3.588 4.001 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.032 3.974 4.546 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.273 2.314 5.139 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.904 2.600 3.422 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.137 5.795 3.289 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.531 5.517 5.002 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.800 5.375 3.762 1.00 0.00 H new ATOM 402 N GLU A 30 5.347 0.494 6.784 1.00 0.00 N ATOM 403 CA GLU A 30 6.102 -0.313 7.735 1.00 0.00 C ATOM 404 C GLU A 30 5.788 -1.796 7.559 1.00 0.00 C ATOM 405 O GLU A 30 6.657 -2.651 7.734 1.00 0.00 O ATOM 406 CB GLU A 30 5.789 0.120 9.168 1.00 0.00 C ATOM 407 CG GLU A 30 6.484 1.406 9.582 1.00 0.00 C ATOM 408 CD GLU A 30 7.995 1.302 9.507 1.00 0.00 C ATOM 409 OE1 GLU A 30 8.564 0.423 10.187 1.00 0.00 O ATOM 410 OE2 GLU A 30 8.608 2.100 8.767 1.00 0.00 O ATOM 0 H GLU A 30 4.606 1.056 7.203 1.00 0.00 H new ATOM 0 HA GLU A 30 7.163 -0.158 7.541 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.712 0.250 9.272 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.082 -0.677 9.851 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.147 2.220 8.940 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.191 1.661 10.600 1.00 0.00 H new ATOM 417 N HIS A 31 4.539 -2.094 7.214 1.00 0.00 N ATOM 418 CA HIS A 31 4.109 -3.473 7.014 1.00 0.00 C ATOM 419 C HIS A 31 4.814 -4.094 5.812 1.00 0.00 C ATOM 420 O HIS A 31 5.390 -5.177 5.911 1.00 0.00 O ATOM 421 CB HIS A 31 2.594 -3.534 6.819 1.00 0.00 C ATOM 422 CG HIS A 31 2.128 -4.784 6.138 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.788 -5.932 6.822 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.944 -5.061 4.826 1.00 0.00 C ATOM 425 CE1 HIS A 31 1.417 -6.862 5.960 1.00 0.00 C ATOM 426 NE2 HIS A 31 1.502 -6.358 4.742 1.00 0.00 N ATOM 0 H HIS A 31 3.807 -1.399 7.067 1.00 0.00 H new ATOM 0 HA HIS A 31 4.377 -4.043 7.904 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.107 -3.457 7.791 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.276 -2.671 6.234 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.113 -4.387 3.999 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.099 -7.864 6.209 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.276 -6.852 3.879 1.00 0.00 H new ATOM 434 N GLN A 32 4.764 -3.400 4.680 1.00 0.00 N ATOM 435 CA GLN A 32 5.397 -3.885 3.459 1.00 0.00 C ATOM 436 C GLN A 32 6.822 -4.354 3.733 1.00 0.00 C ATOM 437 O GLN A 32 7.259 -5.380 3.213 1.00 0.00 O ATOM 438 CB GLN A 32 5.404 -2.788 2.393 1.00 0.00 C ATOM 439 CG GLN A 32 4.024 -2.459 1.849 1.00 0.00 C ATOM 440 CD GLN A 32 4.076 -1.551 0.636 1.00 0.00 C ATOM 441 OE1 GLN A 32 5.114 -0.965 0.328 1.00 0.00 O ATOM 442 NE2 GLN A 32 2.952 -1.430 -0.062 1.00 0.00 N ATOM 0 H GLN A 32 4.292 -2.501 4.583 1.00 0.00 H new ATOM 0 HA GLN A 32 4.819 -4.734 3.093 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.843 -1.885 2.816 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.046 -3.098 1.568 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.512 -3.384 1.584 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.434 -1.981 2.631 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.114 -1.934 0.229 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.927 -0.833 -0.889 1.00 0.00 H new ATOM 451 N ALA A 33 7.541 -3.595 4.553 1.00 0.00 N ATOM 452 CA ALA A 33 8.916 -3.933 4.898 1.00 0.00 C ATOM 453 C ALA A 33 9.041 -5.405 5.278 1.00 0.00 C ATOM 454 O ALA A 33 9.990 -6.081 4.879 1.00 0.00 O ATOM 455 CB ALA A 33 9.408 -3.050 6.035 1.00 0.00 C ATOM 0 H ALA A 33 7.194 -2.742 4.991 1.00 0.00 H new ATOM 0 HA ALA A 33 9.538 -3.757 4.020 1.00 0.00 H new ATOM 0 HB1 ALA A 33 10.436 -3.314 6.282 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.365 -2.005 5.729 1.00 0.00 H new ATOM 0 HB3 ALA A 33 8.775 -3.198 6.910 1.00 0.00 H new ATOM 461 N LEU A 34 8.078 -5.895 6.050 1.00 0.00 N ATOM 462 CA LEU A 34 8.080 -7.288 6.485 1.00 0.00 C ATOM 463 C LEU A 34 8.214 -8.230 5.293 1.00 0.00 C ATOM 464 O LEU A 34 8.952 -9.215 5.346 1.00 0.00 O ATOM 465 CB LEU A 34 6.797 -7.604 7.257 1.00 0.00 C ATOM 466 CG LEU A 34 5.585 -7.997 6.412 1.00 0.00 C ATOM 467 CD1 LEU A 34 5.699 -9.443 5.954 1.00 0.00 C ATOM 468 CD2 LEU A 34 4.298 -7.783 7.194 1.00 0.00 C ATOM 0 H LEU A 34 7.286 -5.349 6.388 1.00 0.00 H new ATOM 0 HA LEU A 34 8.938 -7.437 7.141 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.007 -8.415 7.954 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.531 -6.731 7.853 1.00 0.00 H new ATOM 0 HG LEU A 34 5.560 -7.359 5.529 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.827 -9.704 5.354 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.602 -9.565 5.355 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.750 -10.097 6.824 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.446 -8.068 6.577 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.314 -8.395 8.096 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.211 -6.732 7.470 1.00 0.00 H new ATOM 480 N HIS A 35 7.499 -7.920 4.216 1.00 0.00 N ATOM 481 CA HIS A 35 7.541 -8.737 3.009 1.00 0.00 C ATOM 482 C HIS A 35 8.955 -8.795 2.440 1.00 0.00 C ATOM 483 O HIS A 35 9.544 -9.869 2.321 1.00 0.00 O ATOM 484 CB HIS A 35 6.578 -8.183 1.958 1.00 0.00 C ATOM 485 CG HIS A 35 5.136 -8.431 2.277 1.00 0.00 C ATOM 486 ND1 HIS A 35 4.638 -9.677 2.594 1.00 0.00 N ATOM 487 CD2 HIS A 35 4.082 -7.583 2.329 1.00 0.00 C ATOM 488 CE1 HIS A 35 3.341 -9.586 2.825 1.00 0.00 C ATOM 489 NE2 HIS A 35 2.978 -8.325 2.671 1.00 0.00 N ATOM 0 H HIS A 35 6.884 -7.109 4.155 1.00 0.00 H new ATOM 0 HA HIS A 35 7.234 -9.748 3.275 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.740 -7.110 1.858 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.810 -8.631 0.992 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.186 -10.536 2.643 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.105 -6.520 2.137 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.688 -10.403 3.094 1.00 0.00 H new