USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 177 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 13 LYS NZ :NH3+ -153:sc= 0.104 (180deg=0) USER MOD Set 1.2: A 15 THR OG1 : rot 58:sc= 0.599 USER MOD Single : A 16 HIS : no HE2:sc= -1.01 K(o=-1,f=-1.7) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 124:sc= -0.231 USER MOD ----------------------------------------------------------------- ATOM 175 N PHE A 11 -0.512 -7.684 -2.482 1.00 31.34 N ATOM 176 CA PHE A 11 -0.748 -8.790 -3.403 1.00 3.02 C ATOM 177 C PHE A 11 -0.479 -10.130 -2.724 1.00 42.12 C ATOM 178 O PHE A 11 0.673 -10.520 -2.531 1.00 11.22 O ATOM 179 CB PHE A 11 0.138 -8.646 -4.642 1.00 73.54 C ATOM 180 CG PHE A 11 -0.514 -7.883 -5.760 1.00 32.04 C ATOM 181 CD1 PHE A 11 -1.171 -6.689 -5.510 1.00 1.05 C ATOM 182 CD2 PHE A 11 -0.471 -8.360 -7.060 1.00 3.12 C ATOM 183 CE1 PHE A 11 -1.772 -5.984 -6.535 1.00 44.34 C ATOM 184 CE2 PHE A 11 -1.069 -7.659 -8.090 1.00 11.13 C ATOM 185 CZ PHE A 11 -1.721 -6.470 -7.827 1.00 74.00 C ATOM 0 HA PHE A 11 -1.794 -8.761 -3.707 1.00 3.02 H new ATOM 0 HB2 PHE A 11 1.063 -8.143 -4.361 1.00 73.54 H new ATOM 0 HB3 PHE A 11 0.411 -9.638 -5.001 1.00 73.54 H new ATOM 0 HD1 PHE A 11 -1.214 -6.305 -4.502 1.00 1.05 H new ATOM 0 HD2 PHE A 11 0.036 -9.290 -7.271 1.00 3.12 H new ATOM 0 HE1 PHE A 11 -2.281 -5.054 -6.326 1.00 44.34 H new ATOM 0 HE2 PHE A 11 -1.027 -8.040 -9.100 1.00 11.13 H new ATOM 0 HZ PHE A 11 -2.190 -5.921 -8.630 1.00 74.00 H new ATOM 195 N ARG A 12 -1.550 -10.830 -2.365 1.00 2.24 N ATOM 196 CA ARG A 12 -1.430 -12.125 -1.706 1.00 14.01 C ATOM 197 C ARG A 12 -1.541 -13.262 -2.718 1.00 5.31 C ATOM 198 O ARG A 12 -1.966 -14.367 -2.383 1.00 33.24 O ATOM 199 CB ARG A 12 -2.510 -12.277 -0.633 1.00 11.21 C ATOM 200 CG ARG A 12 -1.958 -12.609 0.744 1.00 50.41 C ATOM 201 CD ARG A 12 -1.399 -14.022 0.794 1.00 45.30 C ATOM 202 NE ARG A 12 -2.439 -15.013 1.053 1.00 61.40 N ATOM 203 CZ ARG A 12 -2.241 -16.324 0.970 1.00 34.41 C ATOM 204 NH1 ARG A 12 -1.049 -16.799 0.638 1.00 41.15 N ATOM 205 NH2 ARG A 12 -3.238 -17.164 1.221 1.00 50.22 N ATOM 0 H ARG A 12 -2.510 -10.522 -2.519 1.00 2.24 H new ATOM 0 HA ARG A 12 -0.449 -12.175 -1.234 1.00 14.01 H new ATOM 0 HB2 ARG A 12 -3.083 -11.351 -0.572 1.00 11.21 H new ATOM 0 HB3 ARG A 12 -3.203 -13.061 -0.936 1.00 11.21 H new ATOM 0 HG2 ARG A 12 -1.175 -11.897 1.004 1.00 50.41 H new ATOM 0 HG3 ARG A 12 -2.747 -12.502 1.489 1.00 50.41 H new ATOM 0 HD2 ARG A 12 -0.908 -14.251 -0.152 1.00 45.30 H new ATOM 0 HD3 ARG A 12 -0.638 -14.083 1.572 1.00 45.30 H new ATOM 0 HE ARG A 12 -3.368 -14.681 1.312 1.00 61.40 H new ATOM 0 HH11 ARG A 12 -0.280 -16.157 0.445 1.00 41.15 H new ATOM 0 HH12 ARG A 12 -0.901 -17.806 0.575 1.00 41.15 H new ATOM 0 HH21 ARG A 12 -4.157 -16.803 1.478 1.00 50.22 H new ATOM 0 HH22 ARG A 12 -3.085 -18.170 1.157 1.00 50.22 H new ATOM 219 N LYS A 13 -1.154 -12.982 -3.958 1.00 74.22 N ATOM 220 CA LYS A 13 -1.208 -13.980 -5.020 1.00 54.10 C ATOM 221 C LYS A 13 0.066 -14.818 -5.045 1.00 11.14 C ATOM 222 O LYS A 13 1.162 -14.293 -5.245 1.00 62.42 O ATOM 223 CB LYS A 13 -1.411 -13.301 -6.376 1.00 51.34 C ATOM 224 CG LYS A 13 -0.372 -12.237 -6.685 1.00 64.34 C ATOM 225 CD LYS A 13 0.412 -12.573 -7.943 1.00 42.53 C ATOM 226 CE LYS A 13 -0.231 -11.963 -9.180 1.00 21.13 C ATOM 227 NZ LYS A 13 -0.471 -12.982 -10.239 1.00 42.43 N ATOM 0 H LYS A 13 -0.799 -12.072 -4.252 1.00 74.22 H new ATOM 0 HA LYS A 13 -2.052 -14.640 -4.821 1.00 54.10 H new ATOM 0 HB2 LYS A 13 -1.387 -14.059 -7.159 1.00 51.34 H new ATOM 0 HB3 LYS A 13 -2.402 -12.847 -6.401 1.00 51.34 H new ATOM 0 HG2 LYS A 13 -0.863 -11.272 -6.808 1.00 64.34 H new ATOM 0 HG3 LYS A 13 0.313 -12.141 -5.843 1.00 64.34 H new ATOM 0 HD2 LYS A 13 1.434 -12.207 -7.845 1.00 42.53 H new ATOM 0 HD3 LYS A 13 0.471 -13.655 -8.058 1.00 42.53 H new ATOM 0 HE2 LYS A 13 -1.176 -11.495 -8.905 1.00 21.13 H new ATOM 0 HE3 LYS A 13 0.412 -11.175 -9.573 1.00 21.13 H new ATOM 0 HZ1 LYS A 13 -0.465 -12.522 -11.172 1.00 42.43 H new ATOM 0 HZ2 LYS A 13 0.278 -13.703 -10.204 1.00 42.43 H new ATOM 0 HZ3 LYS A 13 -1.394 -13.434 -10.083 1.00 42.43 H new ATOM 241 N LEU A 14 -0.085 -16.122 -4.841 1.00 11.11 N ATOM 242 CA LEU A 14 1.054 -17.033 -4.841 1.00 61.23 C ATOM 243 C LEU A 14 1.228 -17.687 -6.209 1.00 10.25 C ATOM 244 O LEU A 14 1.652 -18.839 -6.309 1.00 55.12 O ATOM 245 CB LEU A 14 0.872 -18.109 -3.769 1.00 4.53 C ATOM 246 CG LEU A 14 -0.430 -18.907 -3.832 1.00 51.15 C ATOM 247 CD1 LEU A 14 -0.151 -20.395 -3.691 1.00 34.23 C ATOM 248 CD2 LEU A 14 -1.396 -18.438 -2.754 1.00 73.33 C ATOM 0 H LEU A 14 -0.985 -16.572 -4.674 1.00 11.11 H new ATOM 0 HA LEU A 14 1.950 -16.454 -4.618 1.00 61.23 H new ATOM 0 HB2 LEU A 14 1.706 -18.807 -3.839 1.00 4.53 H new ATOM 0 HB3 LEU A 14 0.936 -17.633 -2.791 1.00 4.53 H new ATOM 0 HG LEU A 14 -0.892 -18.736 -4.804 1.00 51.15 H new ATOM 0 HD11 LEU A 14 -1.090 -20.947 -3.738 1.00 34.23 H new ATOM 0 HD12 LEU A 14 0.503 -20.721 -4.500 1.00 34.23 H new ATOM 0 HD13 LEU A 14 0.334 -20.585 -2.734 1.00 34.23 H new ATOM 0 HD21 LEU A 14 -2.317 -19.017 -2.814 1.00 73.33 H new ATOM 0 HD22 LEU A 14 -0.942 -18.578 -1.773 1.00 73.33 H new ATOM 0 HD23 LEU A 14 -1.621 -17.382 -2.902 1.00 73.33 H new ATOM 260 N THR A 15 0.900 -16.943 -7.261 1.00 1.05 N ATOM 261 CA THR A 15 1.021 -17.449 -8.622 1.00 31.11 C ATOM 262 C THR A 15 1.978 -16.593 -9.444 1.00 31.32 C ATOM 263 O THR A 15 1.556 -15.850 -10.330 1.00 44.34 O ATOM 264 CB THR A 15 -0.347 -17.492 -9.329 1.00 31.24 C ATOM 265 OG1 THR A 15 -0.922 -16.181 -9.364 1.00 21.22 O ATOM 266 CG2 THR A 15 -1.294 -18.447 -8.617 1.00 63.54 C ATOM 0 H THR A 15 0.548 -15.988 -7.196 1.00 1.05 H new ATOM 0 HA THR A 15 1.416 -18.462 -8.548 1.00 31.11 H new ATOM 0 HB THR A 15 -0.194 -17.849 -10.348 1.00 31.24 H new ATOM 0 HG1 THR A 15 -0.310 -15.567 -9.822 1.00 21.22 H new ATOM 0 HG21 THR A 15 -2.253 -18.461 -9.134 1.00 63.54 H new ATOM 0 HG22 THR A 15 -0.867 -19.450 -8.617 1.00 63.54 H new ATOM 0 HG23 THR A 15 -1.441 -18.115 -7.589 1.00 63.54 H new ATOM 274 N HIS A 16 3.268 -16.703 -9.145 1.00 24.23 N ATOM 275 CA HIS A 16 4.286 -15.939 -9.858 1.00 22.53 C ATOM 276 C HIS A 16 4.529 -16.522 -11.247 1.00 33.12 C ATOM 277 O HIS A 16 5.574 -17.118 -11.507 1.00 22.04 O ATOM 278 CB HIS A 16 5.592 -15.924 -9.063 1.00 64.22 C ATOM 279 CG HIS A 16 5.999 -17.272 -8.553 1.00 33.25 C ATOM 280 ND1 HIS A 16 6.774 -18.150 -9.280 1.00 71.32 N ATOM 281 CD2 HIS A 16 5.734 -17.891 -7.378 1.00 4.52 C ATOM 282 CE1 HIS A 16 6.967 -19.251 -8.576 1.00 23.11 C ATOM 283 NE2 HIS A 16 6.347 -19.119 -7.417 1.00 42.22 N ATOM 0 H HIS A 16 3.634 -17.313 -8.414 1.00 24.23 H new ATOM 0 HA HIS A 16 3.926 -14.916 -9.970 1.00 22.53 H new ATOM 0 HB2 HIS A 16 6.387 -15.528 -9.695 1.00 64.22 H new ATOM 0 HB3 HIS A 16 5.486 -15.242 -8.219 1.00 64.22 H new ATOM 0 HD1 HIS A 16 7.141 -17.977 -10.216 1.00 71.32 H new ATOM 0 HD2 HIS A 16 5.149 -17.493 -6.562 1.00 4.52 H new ATOM 0 HE1 HIS A 16 7.535 -20.113 -8.894 1.00 23.11 H new ATOM 291 N ARG A 17 3.556 -16.346 -12.135 1.00 71.40 N ATOM 292 CA ARG A 17 3.663 -16.856 -13.497 1.00 22.54 C ATOM 293 C ARG A 17 4.192 -15.780 -14.440 1.00 71.32 C ATOM 294 O ARG A 17 5.353 -15.815 -14.850 1.00 51.24 O ATOM 295 CB ARG A 17 2.302 -17.355 -13.986 1.00 2.01 C ATOM 296 CG ARG A 17 2.090 -18.846 -13.781 1.00 11.03 C ATOM 297 CD ARG A 17 1.375 -19.475 -14.966 1.00 64.34 C ATOM 298 NE ARG A 17 -0.067 -19.250 -14.919 1.00 3.11 N ATOM 299 CZ ARG A 17 -0.915 -19.723 -15.826 1.00 3.24 C ATOM 300 NH1 ARG A 17 -0.467 -20.444 -16.844 1.00 51.33 N ATOM 301 NH2 ARG A 17 -2.213 -19.475 -15.714 1.00 35.22 N ATOM 0 H ARG A 17 2.685 -15.854 -11.936 1.00 71.40 H new ATOM 0 HA ARG A 17 4.367 -17.688 -13.493 1.00 22.54 H new ATOM 0 HB2 ARG A 17 1.516 -16.810 -13.464 1.00 2.01 H new ATOM 0 HB3 ARG A 17 2.200 -17.125 -15.046 1.00 2.01 H new ATOM 0 HG2 ARG A 17 3.053 -19.335 -13.635 1.00 11.03 H new ATOM 0 HG3 ARG A 17 1.508 -19.011 -12.874 1.00 11.03 H new ATOM 0 HD2 ARG A 17 1.776 -19.062 -15.892 1.00 64.34 H new ATOM 0 HD3 ARG A 17 1.574 -20.547 -14.982 1.00 64.34 H new ATOM 0 HE ARG A 17 -0.444 -18.699 -14.148 1.00 3.11 H new ATOM 0 HH11 ARG A 17 0.531 -20.637 -16.932 1.00 51.33 H new ATOM 0 HH12 ARG A 17 -1.120 -20.806 -17.539 1.00 51.33 H new ATOM 0 HH21 ARG A 17 -2.561 -18.921 -14.931 1.00 35.22 H new ATOM 0 HH22 ARG A 17 -2.864 -19.838 -16.411 1.00 35.22 H new ATOM 315 N LEU A 18 3.333 -14.826 -14.781 1.00 41.12 N ATOM 316 CA LEU A 18 3.713 -13.739 -15.677 1.00 70.11 C ATOM 317 C LEU A 18 3.921 -12.442 -14.902 1.00 65.10 C ATOM 318 O LEU A 18 4.715 -11.589 -15.300 1.00 64.41 O ATOM 319 CB LEU A 18 2.642 -13.539 -16.750 1.00 53.45 C ATOM 320 CG LEU A 18 2.273 -14.776 -17.570 1.00 41.42 C ATOM 321 CD1 LEU A 18 0.805 -14.735 -17.967 1.00 24.44 C ATOM 322 CD2 LEU A 18 3.158 -14.881 -18.804 1.00 31.02 C ATOM 0 H LEU A 18 2.369 -14.783 -14.451 1.00 41.12 H new ATOM 0 HA LEU A 18 4.654 -14.009 -16.157 1.00 70.11 H new ATOM 0 HB2 LEU A 18 1.739 -13.165 -16.268 1.00 53.45 H new ATOM 0 HB3 LEU A 18 2.983 -12.762 -17.435 1.00 53.45 H new ATOM 0 HG LEU A 18 2.437 -15.660 -16.953 1.00 41.42 H new ATOM 0 HD11 LEU A 18 0.561 -15.623 -18.550 1.00 24.44 H new ATOM 0 HD12 LEU A 18 0.186 -14.708 -17.070 1.00 24.44 H new ATOM 0 HD13 LEU A 18 0.615 -13.844 -18.566 1.00 24.44 H new ATOM 0 HD21 LEU A 18 2.882 -15.767 -19.376 1.00 31.02 H new ATOM 0 HD22 LEU A 18 3.026 -13.994 -19.423 1.00 31.02 H new ATOM 0 HD23 LEU A 18 4.201 -14.958 -18.498 1.00 31.02 H new ATOM 334 N PHE A 19 3.205 -12.301 -13.792 1.00 11.51 N ATOM 335 CA PHE A 19 3.312 -11.108 -12.960 1.00 1.05 C ATOM 336 C PHE A 19 4.721 -10.967 -12.390 1.00 52.24 C ATOM 337 O PHE A 19 5.207 -9.856 -12.175 1.00 74.25 O ATOM 338 CB PHE A 19 2.293 -11.162 -11.820 1.00 35.20 C ATOM 339 CG PHE A 19 1.018 -10.427 -12.121 1.00 34.22 C ATOM 340 CD1 PHE A 19 0.142 -10.898 -13.085 1.00 71.45 C ATOM 341 CD2 PHE A 19 0.695 -9.265 -11.439 1.00 43.31 C ATOM 342 CE1 PHE A 19 -1.032 -10.225 -13.365 1.00 14.25 C ATOM 343 CE2 PHE A 19 -0.478 -8.587 -11.714 1.00 24.15 C ATOM 344 CZ PHE A 19 -1.342 -9.067 -12.678 1.00 41.12 C ATOM 0 H PHE A 19 2.544 -12.998 -13.448 1.00 11.51 H new ATOM 0 HA PHE A 19 3.102 -10.240 -13.585 1.00 1.05 H new ATOM 0 HB2 PHE A 19 2.059 -12.204 -11.601 1.00 35.20 H new ATOM 0 HB3 PHE A 19 2.743 -10.740 -10.921 1.00 35.20 H new ATOM 0 HD1 PHE A 19 0.380 -11.803 -13.625 1.00 71.45 H new ATOM 0 HD2 PHE A 19 1.367 -8.885 -10.684 1.00 43.31 H new ATOM 0 HE1 PHE A 19 -1.706 -10.603 -14.119 1.00 14.25 H new ATOM 0 HE2 PHE A 19 -0.718 -7.682 -11.175 1.00 24.15 H new ATOM 0 HZ PHE A 19 -2.258 -8.538 -12.895 1.00 41.12 H new ATOM 354 N ARG A 20 5.371 -12.100 -12.148 1.00 70.31 N ATOM 355 CA ARG A 20 6.723 -12.104 -11.602 1.00 72.13 C ATOM 356 C ARG A 20 7.674 -11.317 -12.500 1.00 34.05 C ATOM 357 O ARG A 20 8.663 -10.755 -12.030 1.00 65.42 O ATOM 358 CB ARG A 20 7.227 -13.539 -11.442 1.00 31.52 C ATOM 359 CG ARG A 20 8.214 -13.714 -10.299 1.00 34.31 C ATOM 360 CD ARG A 20 9.078 -14.950 -10.493 1.00 71.33 C ATOM 361 NE ARG A 20 9.769 -15.334 -9.265 1.00 52.40 N ATOM 362 CZ ARG A 20 10.454 -16.463 -9.129 1.00 64.35 C ATOM 363 NH1 ARG A 20 10.541 -17.316 -10.141 1.00 54.22 N ATOM 364 NH2 ARG A 20 11.056 -16.742 -7.980 1.00 41.21 N ATOM 0 H ARG A 20 4.983 -13.027 -12.321 1.00 70.31 H new ATOM 0 HA ARG A 20 6.694 -11.625 -10.623 1.00 72.13 H new ATOM 0 HB2 ARG A 20 6.375 -14.198 -11.279 1.00 31.52 H new ATOM 0 HB3 ARG A 20 7.701 -13.854 -12.372 1.00 31.52 H new ATOM 0 HG2 ARG A 20 8.850 -12.832 -10.228 1.00 34.31 H new ATOM 0 HG3 ARG A 20 7.671 -13.792 -9.357 1.00 34.31 H new ATOM 0 HD2 ARG A 20 8.455 -15.778 -10.832 1.00 71.33 H new ATOM 0 HD3 ARG A 20 9.811 -14.760 -11.277 1.00 71.33 H new ATOM 0 HE ARG A 20 9.723 -14.700 -8.468 1.00 52.40 H new ATOM 0 HH11 ARG A 20 10.081 -17.105 -11.027 1.00 54.22 H new ATOM 0 HH12 ARG A 20 11.068 -18.183 -10.034 1.00 54.22 H new ATOM 0 HH21 ARG A 20 10.993 -16.089 -7.199 1.00 41.21 H new ATOM 0 HH22 ARG A 20 11.582 -17.610 -7.877 1.00 41.21 H new ATOM 378 N ARG A 21 7.366 -11.282 -13.792 1.00 0.40 N ATOM 379 CA ARG A 21 8.194 -10.565 -14.755 1.00 33.31 C ATOM 380 C ARG A 21 7.964 -9.060 -14.656 1.00 74.11 C ATOM 381 O ARG A 21 8.849 -8.265 -14.969 1.00 73.21 O ATOM 382 CB ARG A 21 7.892 -11.046 -16.176 1.00 4.13 C ATOM 383 CG ARG A 21 9.121 -11.117 -17.068 1.00 12.20 C ATOM 384 CD ARG A 21 8.832 -11.876 -18.354 1.00 25.25 C ATOM 385 NE ARG A 21 9.864 -11.654 -19.364 1.00 13.05 N ATOM 386 CZ ARG A 21 9.856 -12.229 -20.561 1.00 32.42 C ATOM 387 NH1 ARG A 21 8.876 -13.057 -20.896 1.00 15.31 N ATOM 388 NH2 ARG A 21 10.830 -11.977 -21.426 1.00 32.11 N ATOM 0 H ARG A 21 6.550 -11.741 -14.196 1.00 0.40 H new ATOM 0 HA ARG A 21 9.239 -10.771 -14.523 1.00 33.31 H new ATOM 0 HB2 ARG A 21 7.432 -12.033 -16.127 1.00 4.13 H new ATOM 0 HB3 ARG A 21 7.162 -10.376 -16.630 1.00 4.13 H new ATOM 0 HG2 ARG A 21 9.457 -10.108 -17.307 1.00 12.20 H new ATOM 0 HG3 ARG A 21 9.934 -11.605 -16.531 1.00 12.20 H new ATOM 0 HD2 ARG A 21 8.760 -12.942 -18.138 1.00 25.25 H new ATOM 0 HD3 ARG A 21 7.865 -11.565 -18.749 1.00 25.25 H new ATOM 0 HE ARG A 21 10.633 -11.023 -19.137 1.00 13.05 H new ATOM 0 HH11 ARG A 21 8.126 -13.254 -20.234 1.00 15.31 H new ATOM 0 HH12 ARG A 21 8.872 -13.497 -21.816 1.00 15.31 H new ATOM 0 HH21 ARG A 21 11.586 -11.341 -21.172 1.00 32.11 H new ATOM 0 HH22 ARG A 21 10.823 -12.419 -22.345 1.00 32.11 H new ATOM 402 N ASN A 22 6.768 -8.677 -14.219 1.00 43.23 N ATOM 403 CA ASN A 22 6.421 -7.267 -14.080 1.00 62.14 C ATOM 404 C ASN A 22 6.842 -6.736 -12.713 1.00 54.45 C ATOM 405 O ASN A 22 7.188 -5.563 -12.571 1.00 51.32 O ATOM 406 CB ASN A 22 4.917 -7.069 -14.276 1.00 72.24 C ATOM 407 CG ASN A 22 4.598 -6.233 -15.501 1.00 23.30 C ATOM 408 OD1 ASN A 22 5.018 -6.556 -16.613 1.00 1.45 O ATOM 409 ND2 ASN A 22 3.853 -5.153 -15.302 1.00 13.41 N ATOM 0 H ASN A 22 6.024 -9.323 -13.955 1.00 43.23 H new ATOM 0 HA ASN A 22 6.957 -6.709 -14.848 1.00 62.14 H new ATOM 0 HB2 ASN A 22 4.434 -8.042 -14.368 1.00 72.24 H new ATOM 0 HB3 ASN A 22 4.499 -6.588 -13.392 1.00 72.24 H new ATOM 0 HD21 ASN A 22 3.606 -4.552 -16.088 1.00 13.41 H new ATOM 0 HD22 ASN A 22 3.527 -4.924 -14.363 1.00 13.41 H new ATOM 416 N PHE A 23 6.809 -7.607 -11.710 1.00 43.35 N ATOM 417 CA PHE A 23 7.187 -7.226 -10.354 1.00 55.44 C ATOM 418 C PHE A 23 8.610 -6.677 -10.320 1.00 22.54 C ATOM 419 O PHE A 23 8.953 -5.862 -9.464 1.00 75.22 O ATOM 420 CB PHE A 23 7.067 -8.426 -9.413 1.00 12.53 C ATOM 421 CG PHE A 23 5.873 -8.357 -8.503 1.00 63.24 C ATOM 422 CD1 PHE A 23 5.808 -7.410 -7.494 1.00 20.40 C ATOM 423 CD2 PHE A 23 4.817 -9.240 -8.658 1.00 33.31 C ATOM 424 CE1 PHE A 23 4.711 -7.345 -6.656 1.00 11.43 C ATOM 425 CE2 PHE A 23 3.717 -9.179 -7.823 1.00 40.00 C ATOM 426 CZ PHE A 23 3.665 -8.231 -6.820 1.00 14.20 C ATOM 0 H PHE A 23 6.524 -8.581 -11.811 1.00 43.35 H new ATOM 0 HA PHE A 23 6.507 -6.442 -10.020 1.00 55.44 H new ATOM 0 HB2 PHE A 23 7.009 -9.339 -10.006 1.00 12.53 H new ATOM 0 HB3 PHE A 23 7.971 -8.495 -8.808 1.00 12.53 H new ATOM 0 HD1 PHE A 23 6.624 -6.715 -7.361 1.00 20.40 H new ATOM 0 HD2 PHE A 23 4.853 -9.984 -9.440 1.00 33.31 H new ATOM 0 HE1 PHE A 23 4.672 -6.602 -5.873 1.00 11.43 H new ATOM 0 HE2 PHE A 23 2.899 -9.872 -7.955 1.00 40.00 H new ATOM 0 HZ PHE A 23 2.808 -8.183 -6.165 1.00 14.20 H new ATOM 436 N GLY A 24 9.436 -7.133 -11.257 1.00 4.33 N ATOM 437 CA GLY A 24 10.813 -6.679 -11.316 1.00 5.52 C ATOM 438 C GLY A 24 10.922 -5.178 -11.503 1.00 74.20 C ATOM 439 O GLY A 24 11.951 -4.579 -11.192 1.00 23.44 O ATOM 0 H GLY A 24 9.176 -7.808 -11.976 1.00 4.33 H new ATOM 0 HA2 GLY A 24 11.326 -6.966 -10.398 1.00 5.52 H new ATOM 0 HA3 GLY A 24 11.323 -7.182 -12.137 1.00 5.52 H new ATOM 443 N TYR A 25 9.858 -4.569 -12.015 1.00 34.45 N ATOM 444 CA TYR A 25 9.839 -3.130 -12.247 1.00 33.10 C ATOM 445 C TYR A 25 9.443 -2.379 -10.980 1.00 14.23 C ATOM 446 O TYR A 25 9.810 -1.219 -10.790 1.00 4.13 O ATOM 447 CB TYR A 25 8.870 -2.788 -13.380 1.00 52.00 C ATOM 448 CG TYR A 25 9.507 -2.818 -14.751 1.00 54.50 C ATOM 449 CD1 TYR A 25 9.267 -1.805 -15.672 1.00 0.44 C ATOM 450 CD2 TYR A 25 10.347 -3.858 -15.126 1.00 72.43 C ATOM 451 CE1 TYR A 25 9.846 -1.828 -16.926 1.00 1.43 C ATOM 452 CE2 TYR A 25 10.931 -3.889 -16.378 1.00 3.24 C ATOM 453 CZ TYR A 25 10.678 -2.871 -17.274 1.00 32.52 C ATOM 454 OH TYR A 25 11.257 -2.899 -18.522 1.00 11.13 O ATOM 0 H TYR A 25 8.997 -5.050 -12.277 1.00 34.45 H new ATOM 0 HA TYR A 25 10.845 -2.820 -12.532 1.00 33.10 H new ATOM 0 HB2 TYR A 25 8.038 -3.492 -13.360 1.00 52.00 H new ATOM 0 HB3 TYR A 25 8.453 -1.796 -13.204 1.00 52.00 H new ATOM 0 HD1 TYR A 25 8.617 -0.986 -15.403 1.00 0.44 H new ATOM 0 HD2 TYR A 25 10.547 -4.657 -14.427 1.00 72.43 H new ATOM 0 HE1 TYR A 25 9.648 -1.033 -17.630 1.00 1.43 H new ATOM 0 HE2 TYR A 25 11.582 -4.706 -16.654 1.00 3.24 H new ATOM 0 HH TYR A 25 11.815 -3.700 -18.606 1.00 11.13 H new ATOM 464 N THR A 26 8.690 -3.049 -10.113 1.00 75.10 N ATOM 465 CA THR A 26 8.242 -2.447 -8.864 1.00 0.24 C ATOM 466 C THR A 26 9.243 -2.699 -7.742 1.00 31.50 C ATOM 467 O THR A 26 9.984 -1.800 -7.343 1.00 13.03 O ATOM 468 CB THR A 26 6.865 -2.991 -8.439 1.00 53.34 C ATOM 469 OG1 THR A 26 6.608 -4.238 -9.094 1.00 21.44 O ATOM 470 CG2 THR A 26 5.763 -1.998 -8.779 1.00 70.30 C ATOM 0 H THR A 26 8.378 -4.010 -10.254 1.00 75.10 H new ATOM 0 HA THR A 26 8.161 -1.375 -9.042 1.00 0.24 H new ATOM 0 HB THR A 26 6.876 -3.143 -7.360 1.00 53.34 H new ATOM 0 HG1 THR A 26 6.421 -4.928 -8.423 1.00 21.44 H new ATOM 0 HG21 THR A 26 4.800 -2.404 -8.470 1.00 70.30 H new ATOM 0 HG22 THR A 26 5.946 -1.059 -8.257 1.00 70.30 H new ATOM 0 HG23 THR A 26 5.753 -1.819 -9.854 1.00 70.30 H new ATOM 478 N LEU A 27 9.261 -3.928 -7.237 1.00 71.13 N ATOM 479 CA LEU A 27 10.173 -4.300 -6.161 1.00 13.22 C ATOM 480 C LEU A 27 11.505 -4.788 -6.720 1.00 42.00 C ATOM 481 O LEU A 27 12.508 -4.075 -6.673 1.00 72.12 O ATOM 482 CB LEU A 27 9.545 -5.386 -5.286 1.00 73.54 C ATOM 483 CG LEU A 27 8.778 -4.899 -4.057 1.00 0.34 C ATOM 484 CD1 LEU A 27 7.278 -4.979 -4.296 1.00 44.40 C ATOM 485 CD2 LEU A 27 9.168 -5.709 -2.829 1.00 31.00 C ATOM 0 H LEU A 27 8.654 -4.684 -7.556 1.00 71.13 H new ATOM 0 HA LEU A 27 10.358 -3.415 -5.553 1.00 13.22 H new ATOM 0 HB2 LEU A 27 8.866 -5.974 -5.903 1.00 73.54 H new ATOM 0 HB3 LEU A 27 10.336 -6.058 -4.953 1.00 73.54 H new ATOM 0 HG LEU A 27 9.041 -3.856 -3.879 1.00 0.34 H new ATOM 0 HD11 LEU A 27 6.749 -4.628 -3.410 1.00 44.40 H new ATOM 0 HD12 LEU A 27 7.012 -4.354 -5.149 1.00 44.40 H new ATOM 0 HD13 LEU A 27 6.997 -6.012 -4.501 1.00 44.40 H new ATOM 0 HD21 LEU A 27 8.612 -5.348 -1.964 1.00 31.00 H new ATOM 0 HD22 LEU A 27 8.935 -6.760 -2.998 1.00 31.00 H new ATOM 0 HD23 LEU A 27 10.237 -5.599 -2.645 1.00 31.00 H new ATOM 497 N ARG A 28 11.508 -6.007 -7.250 1.00 54.44 N ATOM 498 CA ARG A 28 12.716 -6.590 -7.820 1.00 4.42 C ATOM 499 C ARG A 28 13.238 -5.740 -8.975 1.00 75.13 C ATOM 500 O ARG A 28 14.119 -4.900 -8.793 1.00 14.12 O ATOM 501 CB ARG A 28 12.442 -8.015 -8.304 1.00 11.44 C ATOM 502 CG ARG A 28 12.826 -9.085 -7.295 1.00 42.11 C ATOM 503 CD ARG A 28 14.311 -9.405 -7.361 1.00 63.13 C ATOM 504 NE ARG A 28 14.657 -10.570 -6.552 1.00 34.45 N ATOM 505 CZ ARG A 28 15.905 -10.951 -6.306 1.00 44.11 C ATOM 506 NH1 ARG A 28 16.922 -10.262 -6.805 1.00 41.41 N ATOM 507 NH2 ARG A 28 16.139 -12.023 -5.560 1.00 1.22 N ATOM 0 H ARG A 28 10.687 -6.610 -7.296 1.00 54.44 H new ATOM 0 HA ARG A 28 13.477 -6.619 -7.040 1.00 4.42 H new ATOM 0 HB2 ARG A 28 11.382 -8.112 -8.539 1.00 11.44 H new ATOM 0 HB3 ARG A 28 12.991 -8.187 -9.230 1.00 11.44 H new ATOM 0 HG2 ARG A 28 12.569 -8.748 -6.291 1.00 42.11 H new ATOM 0 HG3 ARG A 28 12.249 -9.990 -7.485 1.00 42.11 H new ATOM 0 HD2 ARG A 28 14.597 -9.586 -8.397 1.00 63.13 H new ATOM 0 HD3 ARG A 28 14.883 -8.543 -7.018 1.00 63.13 H new ATOM 0 HE ARG A 28 13.898 -11.122 -6.153 1.00 34.45 H new ATOM 0 HH11 ARG A 28 16.747 -9.437 -7.379 1.00 41.41 H new ATOM 0 HH12 ARG A 28 17.880 -10.557 -6.615 1.00 41.41 H new ATOM 0 HH21 ARG A 28 15.360 -12.556 -5.174 1.00 1.22 H new ATOM 0 HH22 ARG A 28 17.098 -12.314 -5.372 1.00 1.22 H new