USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 153 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 Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 166:sc= -0.0123 (180deg=-0.148) USER MOD Single : A 23 ASN :FLIP amide:sc= -5.74! C(o=-9.7!,f=-5.7!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0601 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 197 N LYS A 13 13.629 -1.204 1.413 1.00 0.00 N ATOM 198 CA LYS A 13 12.637 -2.056 2.058 1.00 0.00 C ATOM 199 C LYS A 13 11.287 -1.353 2.095 1.00 0.00 C ATOM 200 O LYS A 13 10.248 -1.960 1.836 1.00 0.00 O ATOM 201 CB LYS A 13 13.083 -2.419 3.477 1.00 0.00 C ATOM 202 CG LYS A 13 14.261 -3.380 3.521 1.00 0.00 C ATOM 203 CD LYS A 13 13.802 -4.829 3.503 1.00 0.00 C ATOM 204 CE LYS A 13 14.074 -5.519 4.831 1.00 0.00 C ATOM 205 NZ LYS A 13 15.518 -5.840 5.009 1.00 0.00 N ATOM 0 HA LYS A 13 12.540 -2.975 1.480 1.00 0.00 H new ATOM 0 HB2 LYS A 13 13.350 -1.506 4.009 1.00 0.00 H new ATOM 0 HB3 LYS A 13 12.243 -2.864 4.010 1.00 0.00 H new ATOM 0 HG2 LYS A 13 14.915 -3.194 2.669 1.00 0.00 H new ATOM 0 HG3 LYS A 13 14.849 -3.195 4.420 1.00 0.00 H new ATOM 0 HD2 LYS A 13 12.735 -4.871 3.282 1.00 0.00 H new ATOM 0 HD3 LYS A 13 14.314 -5.364 2.703 1.00 0.00 H new ATOM 0 HE2 LYS A 13 13.742 -4.877 5.647 1.00 0.00 H new ATOM 0 HE3 LYS A 13 13.489 -6.437 4.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 15.659 -6.309 5.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 15.830 -6.473 4.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 16.075 -4.962 4.980 1.00 0.00 H new ATOM 219 N ALA A 14 11.315 -0.060 2.405 1.00 0.00 N ATOM 220 CA ALA A 14 10.100 0.739 2.461 1.00 0.00 C ATOM 221 C ALA A 14 9.503 0.892 1.068 1.00 0.00 C ATOM 222 O ALA A 14 8.289 1.021 0.909 1.00 0.00 O ATOM 223 CB ALA A 14 10.389 2.103 3.069 1.00 0.00 C ATOM 0 H ALA A 14 12.168 0.455 2.621 1.00 0.00 H new ATOM 0 HA ALA A 14 9.376 0.226 3.094 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.470 2.688 3.104 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.777 1.976 4.080 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.128 2.624 2.460 1.00 0.00 H new ATOM 229 N VAL A 15 10.370 0.864 0.061 1.00 0.00 N ATOM 230 CA VAL A 15 9.937 0.986 -1.324 1.00 0.00 C ATOM 231 C VAL A 15 9.151 -0.248 -1.744 1.00 0.00 C ATOM 232 O VAL A 15 8.156 -0.152 -2.462 1.00 0.00 O ATOM 233 CB VAL A 15 11.133 1.170 -2.276 1.00 0.00 C ATOM 234 CG1 VAL A 15 10.655 1.344 -3.710 1.00 0.00 C ATOM 235 CG2 VAL A 15 11.983 2.355 -1.845 1.00 0.00 C ATOM 0 H VAL A 15 11.377 0.758 0.180 1.00 0.00 H new ATOM 0 HA VAL A 15 9.301 1.869 -1.389 1.00 0.00 H new ATOM 0 HB VAL A 15 11.750 0.273 -2.229 1.00 0.00 H new ATOM 0 HG11 VAL A 15 11.515 1.473 -4.367 1.00 0.00 H new ATOM 0 HG12 VAL A 15 10.093 0.461 -4.016 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.014 2.223 -3.776 1.00 0.00 H new ATOM 0 HG21 VAL A 15 12.823 2.469 -2.530 1.00 0.00 H new ATOM 0 HG22 VAL A 15 11.378 3.261 -1.860 1.00 0.00 H new ATOM 0 HG23 VAL A 15 12.358 2.186 -0.836 1.00 0.00 H new ATOM 245 N GLY A 16 9.602 -1.408 -1.279 1.00 0.00 N ATOM 246 CA GLY A 16 8.927 -2.649 -1.604 1.00 0.00 C ATOM 247 C GLY A 16 7.522 -2.689 -1.043 1.00 0.00 C ATOM 248 O GLY A 16 6.577 -3.064 -1.738 1.00 0.00 O ATOM 0 H GLY A 16 10.423 -1.510 -0.683 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.889 -2.769 -2.687 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.500 -3.488 -1.210 1.00 0.00 H new ATOM 252 N LYS A 17 7.382 -2.291 0.217 1.00 0.00 N ATOM 253 CA LYS A 17 6.081 -2.271 0.870 1.00 0.00 C ATOM 254 C LYS A 17 5.190 -1.207 0.239 1.00 0.00 C ATOM 255 O LYS A 17 3.963 -1.285 0.310 1.00 0.00 O ATOM 256 CB LYS A 17 6.240 -2.011 2.373 1.00 0.00 C ATOM 257 CG LYS A 17 6.191 -0.539 2.752 1.00 0.00 C ATOM 258 CD LYS A 17 6.825 -0.289 4.110 1.00 0.00 C ATOM 259 CE LYS A 17 6.621 1.148 4.562 1.00 0.00 C ATOM 260 NZ LYS A 17 5.198 1.427 4.898 1.00 0.00 N ATOM 0 H LYS A 17 8.154 -1.978 0.805 1.00 0.00 H new ATOM 0 HA LYS A 17 5.610 -3.245 0.736 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.452 -2.540 2.909 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.189 -2.430 2.706 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.708 0.050 1.994 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.155 -0.201 2.766 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.393 -0.968 4.845 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.892 -0.509 4.061 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.245 1.347 5.433 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.948 1.826 3.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.134 2.325 5.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.641 1.495 4.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.823 0.657 5.488 1.00 0.00 H new ATOM 274 N GLY A 18 5.820 -0.214 -0.384 1.00 0.00 N ATOM 275 CA GLY A 18 5.075 0.851 -1.026 1.00 0.00 C ATOM 276 C GLY A 18 4.254 0.349 -2.195 1.00 0.00 C ATOM 277 O GLY A 18 3.050 0.591 -2.266 1.00 0.00 O ATOM 0 H GLY A 18 6.834 -0.130 -0.455 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.416 1.322 -0.297 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.767 1.618 -1.373 1.00 0.00 H new ATOM 281 N LEU A 19 4.906 -0.362 -3.111 1.00 0.00 N ATOM 282 CA LEU A 19 4.222 -0.906 -4.277 1.00 0.00 C ATOM 283 C LEU A 19 3.140 -1.890 -3.844 1.00 0.00 C ATOM 284 O LEU A 19 2.055 -1.939 -4.426 1.00 0.00 O ATOM 285 CB LEU A 19 5.220 -1.591 -5.217 1.00 0.00 C ATOM 286 CG LEU A 19 5.813 -2.905 -4.700 1.00 0.00 C ATOM 287 CD1 LEU A 19 5.546 -4.035 -5.681 1.00 0.00 C ATOM 288 CD2 LEU A 19 7.307 -2.755 -4.454 1.00 0.00 C ATOM 0 H LEU A 19 5.903 -0.573 -3.068 1.00 0.00 H new ATOM 0 HA LEU A 19 3.751 -0.083 -4.816 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.723 -1.785 -6.168 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.037 -0.898 -5.420 1.00 0.00 H new ATOM 0 HG LEU A 19 5.330 -3.151 -3.754 1.00 0.00 H new ATOM 0 HD11 LEU A 19 5.975 -4.960 -5.296 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.471 -4.159 -5.809 1.00 0.00 H new ATOM 0 HD13 LEU A 19 6.001 -3.797 -6.643 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.712 -3.698 -4.087 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.804 -2.485 -5.386 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.477 -1.974 -3.713 1.00 0.00 H new ATOM 300 N ARG A 20 3.436 -2.661 -2.803 1.00 0.00 N ATOM 301 CA ARG A 20 2.482 -3.627 -2.284 1.00 0.00 C ATOM 302 C ARG A 20 1.374 -2.904 -1.535 1.00 0.00 C ATOM 303 O ARG A 20 0.260 -3.410 -1.405 1.00 0.00 O ATOM 304 CB ARG A 20 3.179 -4.636 -1.366 1.00 0.00 C ATOM 305 CG ARG A 20 2.720 -6.074 -1.571 1.00 0.00 C ATOM 306 CD ARG A 20 2.508 -6.390 -3.044 1.00 0.00 C ATOM 307 NE ARG A 20 2.905 -7.755 -3.378 1.00 0.00 N ATOM 308 CZ ARG A 20 2.108 -8.808 -3.235 1.00 0.00 C ATOM 309 NH1 ARG A 20 0.882 -8.652 -2.754 1.00 0.00 N ATOM 310 NH2 ARG A 20 2.534 -10.017 -3.571 1.00 0.00 N ATOM 0 H ARG A 20 4.326 -2.634 -2.306 1.00 0.00 H new ATOM 0 HA ARG A 20 2.047 -4.175 -3.120 1.00 0.00 H new ATOM 0 HB2 ARG A 20 4.255 -4.581 -1.532 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.001 -4.352 -0.329 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.462 -6.756 -1.155 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.792 -6.241 -1.025 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.457 -6.247 -3.297 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.081 -5.688 -3.650 1.00 0.00 H new ATOM 0 HE ARG A 20 3.846 -7.908 -3.741 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.551 -7.723 -2.494 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.270 -9.461 -2.644 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.477 -10.141 -3.941 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.919 -10.823 -3.460 1.00 0.00 H new ATOM 324 N ALA A 21 1.684 -1.701 -1.062 1.00 0.00 N ATOM 325 CA ALA A 21 0.707 -0.897 -0.349 1.00 0.00 C ATOM 326 C ALA A 21 -0.393 -0.467 -1.304 1.00 0.00 C ATOM 327 O ALA A 21 -1.562 -0.401 -0.934 1.00 0.00 O ATOM 328 CB ALA A 21 1.371 0.311 0.294 1.00 0.00 C ATOM 0 H ALA A 21 2.601 -1.266 -1.161 1.00 0.00 H new ATOM 0 HA ALA A 21 0.267 -1.496 0.448 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.621 0.900 0.823 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.132 -0.024 0.998 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.836 0.925 -0.478 1.00 0.00 H new ATOM 334 N ILE A 22 -0.013 -0.208 -2.550 1.00 0.00 N ATOM 335 CA ILE A 22 -0.978 0.173 -3.565 1.00 0.00 C ATOM 336 C ILE A 22 -1.830 -1.037 -3.906 1.00 0.00 C ATOM 337 O ILE A 22 -3.019 -0.922 -4.201 1.00 0.00 O ATOM 338 CB ILE A 22 -0.291 0.691 -4.842 1.00 0.00 C ATOM 339 CG1 ILE A 22 0.760 1.749 -4.497 1.00 0.00 C ATOM 340 CG2 ILE A 22 -1.324 1.252 -5.804 1.00 0.00 C ATOM 341 CD1 ILE A 22 0.238 2.856 -3.606 1.00 0.00 C ATOM 0 H ILE A 22 0.952 -0.255 -2.877 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.593 0.981 -3.169 1.00 0.00 H new ATOM 0 HB ILE A 22 0.215 -0.143 -5.327 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.603 1.264 -4.004 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.140 2.186 -5.420 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -0.825 1.615 -6.703 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.033 0.469 -6.074 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -1.856 2.075 -5.327 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.038 3.568 -3.404 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.585 3.367 -4.105 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.115 2.431 -2.666 1.00 0.00 H new ATOM 353 N ASN A 23 -1.198 -2.204 -3.842 1.00 0.00 N ATOM 354 CA ASN A 23 -1.870 -3.464 -4.120 1.00 0.00 C ATOM 355 C ASN A 23 -2.963 -3.717 -3.102 1.00 0.00 C ATOM 356 O ASN A 23 -4.144 -3.788 -3.438 1.00 0.00 O ATOM 357 CB ASN A 23 -0.845 -4.604 -4.118 1.00 0.00 C ATOM 358 CG ASN A 23 -1.093 -5.673 -3.063 1.00 0.00 C ATOM 359 OD1 ASN A 23 -0.257 -5.695 -2.032 1.00 0.00 O flip ATOM 360 ND2 ASN A 23 -2.027 -6.467 -3.178 1.00 0.00 N flip ATOM 0 H ASN A 23 -0.212 -2.301 -3.598 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.336 -3.413 -5.104 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.842 -5.075 -5.101 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.148 -4.183 -3.964 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.645 -6.413 -3.988 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -2.183 -7.178 -2.464 1.00 0.00 H new ATOM 367 N ILE A 24 -2.556 -3.828 -1.852 1.00 0.00 N ATOM 368 CA ILE A 24 -3.495 -4.041 -0.779 1.00 0.00 C ATOM 369 C ILE A 24 -4.573 -2.983 -0.879 1.00 0.00 C ATOM 370 O ILE A 24 -5.701 -3.170 -0.423 1.00 0.00 O ATOM 371 CB ILE A 24 -2.811 -3.959 0.594 1.00 0.00 C ATOM 372 CG1 ILE A 24 -1.994 -2.671 0.702 1.00 0.00 C ATOM 373 CG2 ILE A 24 -1.927 -5.176 0.821 1.00 0.00 C ATOM 374 CD1 ILE A 24 -2.826 -1.460 1.060 1.00 0.00 C ATOM 0 H ILE A 24 -1.580 -3.774 -1.559 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.922 -5.040 -0.872 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.580 -3.946 1.367 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.217 -2.804 1.455 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -1.490 -2.489 -0.247 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.450 -5.102 1.798 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.535 -6.080 0.782 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.162 -5.219 0.046 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.183 -0.582 1.120 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.586 -1.302 0.295 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.309 -1.622 2.023 1.00 0.00 H new ATOM 386 N ALA A 25 -4.207 -1.870 -1.510 1.00 0.00 N ATOM 387 CA ALA A 25 -5.125 -0.775 -1.710 1.00 0.00 C ATOM 388 C ALA A 25 -6.060 -1.098 -2.863 1.00 0.00 C ATOM 389 O ALA A 25 -7.220 -0.687 -2.874 1.00 0.00 O ATOM 390 CB ALA A 25 -4.369 0.518 -1.975 1.00 0.00 C ATOM 0 H ALA A 25 -3.274 -1.712 -1.890 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.715 -0.637 -0.804 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.080 1.331 -2.123 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.729 0.746 -1.123 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.756 0.404 -2.869 1.00 0.00 H new ATOM 396 N SER A 26 -5.547 -1.859 -3.829 1.00 0.00 N ATOM 397 CA SER A 26 -6.344 -2.258 -4.980 1.00 0.00 C ATOM 398 C SER A 26 -7.398 -3.271 -4.556 1.00 0.00 C ATOM 399 O SER A 26 -8.525 -3.257 -5.052 1.00 0.00 O ATOM 400 CB SER A 26 -5.451 -2.849 -6.073 1.00 0.00 C ATOM 401 OG SER A 26 -5.271 -1.930 -7.137 1.00 0.00 O ATOM 0 H SER A 26 -4.589 -2.208 -3.835 1.00 0.00 H new ATOM 0 HA SER A 26 -6.842 -1.376 -5.383 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.482 -3.116 -5.651 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.897 -3.768 -6.454 1.00 0.00 H new ATOM 0 HG SER A 26 -4.695 -2.331 -7.822 1.00 0.00 H new ATOM 407 N THR A 27 -7.028 -4.138 -3.619 1.00 0.00 N ATOM 408 CA THR A 27 -7.948 -5.145 -3.110 1.00 0.00 C ATOM 409 C THR A 27 -9.043 -4.478 -2.290 1.00 0.00 C ATOM 410 O THR A 27 -10.221 -4.811 -2.416 1.00 0.00 O ATOM 411 CB THR A 27 -7.202 -6.170 -2.256 1.00 0.00 C ATOM 412 OG1 THR A 27 -5.838 -6.241 -2.631 1.00 0.00 O ATOM 413 CG2 THR A 27 -7.779 -7.565 -2.357 1.00 0.00 C ATOM 0 H THR A 27 -6.099 -4.162 -3.198 1.00 0.00 H new ATOM 0 HA THR A 27 -8.400 -5.664 -3.955 1.00 0.00 H new ATOM 0 HB THR A 27 -7.310 -5.822 -1.229 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.379 -6.901 -2.071 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.204 -8.243 -1.727 1.00 0.00 H new ATOM 0 HG22 THR A 27 -8.817 -7.554 -2.025 1.00 0.00 H new ATOM 0 HG23 THR A 27 -7.733 -7.904 -3.392 1.00 0.00 H new ATOM 421 N ALA A 28 -8.643 -3.520 -1.461 1.00 0.00 N ATOM 422 CA ALA A 28 -9.589 -2.788 -0.632 1.00 0.00 C ATOM 423 C ALA A 28 -10.678 -2.173 -1.499 1.00 0.00 C ATOM 424 O ALA A 28 -11.801 -1.955 -1.045 1.00 0.00 O ATOM 425 CB ALA A 28 -8.872 -1.712 0.168 1.00 0.00 C ATOM 0 H ALA A 28 -7.671 -3.234 -1.346 1.00 0.00 H new ATOM 0 HA ALA A 28 -10.053 -3.483 0.068 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.594 -1.174 0.783 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -8.122 -2.175 0.810 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.385 -1.015 -0.514 1.00 0.00 H new ATOM 431 N ASN A 29 -10.337 -1.907 -2.758 1.00 0.00 N ATOM 432 CA ASN A 29 -11.289 -1.331 -3.697 1.00 0.00 C ATOM 433 C ASN A 29 -12.395 -2.332 -3.996 1.00 0.00 C ATOM 434 O ASN A 29 -13.579 -2.046 -3.810 1.00 0.00 O ATOM 435 CB ASN A 29 -10.584 -0.919 -4.989 1.00 0.00 C ATOM 436 CG ASN A 29 -10.676 0.573 -5.245 1.00 0.00 C ATOM 437 OD1 ASN A 29 -11.309 1.012 -6.205 1.00 0.00 O ATOM 438 ND2 ASN A 29 -10.043 1.360 -4.383 1.00 0.00 N ATOM 0 H ASN A 29 -9.411 -2.081 -3.148 1.00 0.00 H new ATOM 0 HA ASN A 29 -11.729 -0.441 -3.247 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -9.536 -1.212 -4.937 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -11.025 -1.457 -5.828 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -10.069 2.373 -4.503 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -9.530 0.952 -3.601 1.00 0.00 H new ATOM 445 N ASP A 30 -11.997 -3.517 -4.442 1.00 0.00 N ATOM 446 CA ASP A 30 -12.950 -4.572 -4.746 1.00 0.00 C ATOM 447 C ASP A 30 -13.827 -4.833 -3.530 1.00 0.00 C ATOM 448 O ASP A 30 -15.021 -5.104 -3.654 1.00 0.00 O ATOM 449 CB ASP A 30 -12.222 -5.854 -5.156 1.00 0.00 C ATOM 450 CG ASP A 30 -12.889 -6.545 -6.329 1.00 0.00 C ATOM 451 OD1 ASP A 30 -13.647 -5.874 -7.060 1.00 0.00 O ATOM 452 OD2 ASP A 30 -12.654 -7.758 -6.515 1.00 0.00 O ATOM 0 H ASP A 30 -11.022 -3.769 -4.600 1.00 0.00 H new ATOM 0 HA ASP A 30 -13.575 -4.253 -5.580 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -11.191 -5.616 -5.416 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -12.187 -6.537 -4.307 1.00 0.00 H new ATOM 457 N VAL A 31 -13.222 -4.729 -2.350 1.00 0.00 N ATOM 458 CA VAL A 31 -13.942 -4.931 -1.101 1.00 0.00 C ATOM 459 C VAL A 31 -15.148 -4.007 -1.039 1.00 0.00 C ATOM 460 O VAL A 31 -16.248 -4.421 -0.674 1.00 0.00 O ATOM 461 CB VAL A 31 -13.039 -4.666 0.119 1.00 0.00 C ATOM 462 CG1 VAL A 31 -13.818 -4.840 1.413 1.00 0.00 C ATOM 463 CG2 VAL A 31 -11.824 -5.580 0.094 1.00 0.00 C ATOM 0 H VAL A 31 -12.233 -4.506 -2.235 1.00 0.00 H new ATOM 0 HA VAL A 31 -14.268 -5.971 -1.072 1.00 0.00 H new ATOM 0 HB VAL A 31 -12.691 -3.634 0.069 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -13.161 -4.648 2.262 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -14.651 -4.138 1.433 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -14.200 -5.859 1.473 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -11.199 -5.378 0.964 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -12.150 -6.620 0.116 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -11.251 -5.399 -0.815 1.00 0.00 H new ATOM 473 N PHE A 32 -14.931 -2.752 -1.416 1.00 0.00 N ATOM 474 CA PHE A 32 -15.998 -1.762 -1.423 1.00 0.00 C ATOM 475 C PHE A 32 -17.135 -2.225 -2.324 1.00 0.00 C ATOM 476 O PHE A 32 -18.310 -2.040 -2.010 1.00 0.00 O ATOM 477 CB PHE A 32 -15.467 -0.410 -1.904 1.00 0.00 C ATOM 478 CG PHE A 32 -15.771 0.722 -0.967 1.00 0.00 C ATOM 479 CD1 PHE A 32 -15.341 0.684 0.349 1.00 0.00 C ATOM 480 CD2 PHE A 32 -16.486 1.826 -1.403 1.00 0.00 C ATOM 481 CE1 PHE A 32 -15.618 1.726 1.214 1.00 0.00 C ATOM 482 CE2 PHE A 32 -16.766 2.871 -0.544 1.00 0.00 C ATOM 483 CZ PHE A 32 -16.332 2.821 0.766 1.00 0.00 C ATOM 0 H PHE A 32 -14.025 -2.397 -1.721 1.00 0.00 H new ATOM 0 HA PHE A 32 -16.374 -1.649 -0.406 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -14.388 -0.480 -2.038 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -15.896 -0.187 -2.881 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -14.783 -0.170 0.704 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -16.828 1.870 -2.426 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -15.277 1.684 2.238 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -17.324 3.726 -0.897 1.00 0.00 H new ATOM 0 HZ PHE A 32 -16.550 3.637 1.439 1.00 0.00 H new