USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, 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 14 CYS SG : rot -135:sc= 0.808 USER MOD Set 1.2: A 16 ASN : amide:sc= 0 X(o=1.1,f=1.1) USER MOD Set 1.3: A 17 CYS SG : rot -160:sc= 0.509 USER MOD Set 1.4: A 30 HIS :FLIP no HD1:sc= -0.235 F(o=0.44,f=1.1) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN :FLIP amide:sc= -2.02 F(o=-6.6!,f=-2) USER MOD ----------------------------------------------------------------- ATOM 160 N TYR A 12 -4.808 -2.175 -0.720 1.00 0.36 N ATOM 161 CA TYR A 12 -3.592 -2.013 -1.500 1.00 0.21 C ATOM 162 C TYR A 12 -2.497 -2.923 -0.968 1.00 0.17 C ATOM 163 O TYR A 12 -2.072 -2.777 0.173 1.00 0.22 O ATOM 164 CB TYR A 12 -3.126 -0.561 -1.441 1.00 0.26 C ATOM 165 CG TYR A 12 -4.190 0.447 -1.812 1.00 0.28 C ATOM 166 CD1 TYR A 12 -5.000 1.014 -0.837 1.00 0.63 C ATOM 167 CD2 TYR A 12 -4.381 0.832 -3.132 1.00 0.74 C ATOM 168 CE1 TYR A 12 -5.972 1.934 -1.165 1.00 0.67 C ATOM 169 CE2 TYR A 12 -5.353 1.755 -3.468 1.00 0.78 C ATOM 170 CZ TYR A 12 -6.145 2.301 -2.480 1.00 0.43 C ATOM 171 OH TYR A 12 -7.114 3.219 -2.809 1.00 0.52 O ATOM 0 HA TYR A 12 -3.804 -2.283 -2.535 1.00 0.21 H new ATOM 0 HB2 TYR A 12 -2.773 -0.345 -0.433 1.00 0.26 H new ATOM 0 HB3 TYR A 12 -2.275 -0.437 -2.110 1.00 0.26 H new ATOM 0 HD1 TYR A 12 -4.866 0.729 0.196 1.00 0.63 H new ATOM 0 HD2 TYR A 12 -3.762 0.404 -3.907 1.00 0.74 H new ATOM 0 HE1 TYR A 12 -6.594 2.365 -0.395 1.00 0.67 H new ATOM 0 HE2 TYR A 12 -5.492 2.047 -4.498 1.00 0.78 H new ATOM 0 HH TYR A 12 -7.106 3.370 -3.777 1.00 0.52 H new ATOM 181 N VAL A 13 -2.047 -3.857 -1.790 1.00 0.18 N ATOM 182 CA VAL A 13 -1.055 -4.831 -1.360 1.00 0.20 C ATOM 183 C VAL A 13 0.299 -4.563 -2.011 1.00 0.19 C ATOM 184 O VAL A 13 0.435 -4.655 -3.233 1.00 0.29 O ATOM 185 CB VAL A 13 -1.490 -6.271 -1.706 1.00 0.32 C ATOM 186 CG1 VAL A 13 -0.603 -7.285 -0.999 1.00 0.36 C ATOM 187 CG2 VAL A 13 -2.957 -6.496 -1.366 1.00 0.43 C ATOM 0 H VAL A 13 -2.352 -3.962 -2.758 1.00 0.18 H new ATOM 0 HA VAL A 13 -0.968 -4.730 -0.278 1.00 0.20 H new ATOM 0 HB VAL A 13 -1.374 -6.411 -2.781 1.00 0.32 H new ATOM 0 HG11 VAL A 13 -0.927 -8.294 -1.256 1.00 0.36 H new ATOM 0 HG12 VAL A 13 0.431 -7.145 -1.313 1.00 0.36 H new ATOM 0 HG13 VAL A 13 -0.677 -7.144 0.079 1.00 0.36 H new ATOM 0 HG21 VAL A 13 -3.237 -7.518 -1.620 1.00 0.43 H new ATOM 0 HG22 VAL A 13 -3.113 -6.331 -0.300 1.00 0.43 H new ATOM 0 HG23 VAL A 13 -3.573 -5.799 -1.935 1.00 0.43 H new ATOM 197 N CYS A 14 1.293 -4.228 -1.195 1.00 0.16 N ATOM 198 CA CYS A 14 2.662 -4.087 -1.677 1.00 0.22 C ATOM 199 C CYS A 14 3.224 -5.460 -2.023 1.00 0.23 C ATOM 200 O CYS A 14 3.302 -6.337 -1.163 1.00 0.21 O ATOM 201 CB CYS A 14 3.543 -3.409 -0.622 1.00 0.26 C ATOM 202 SG CYS A 14 5.320 -3.443 -0.988 1.00 0.59 S ATOM 0 H CYS A 14 1.176 -4.049 -0.198 1.00 0.16 H new ATOM 0 HA CYS A 14 2.656 -3.461 -2.569 1.00 0.22 H new ATOM 0 HB2 CYS A 14 3.227 -2.371 -0.516 1.00 0.26 H new ATOM 0 HB3 CYS A 14 3.374 -3.894 0.340 1.00 0.26 H new ATOM 0 HG CYS A 14 5.978 -3.767 0.085 1.00 0.59 H new ATOM 207 N PRO A 15 3.635 -5.661 -3.283 1.00 0.33 N ATOM 208 CA PRO A 15 4.103 -6.966 -3.766 1.00 0.42 C ATOM 209 C PRO A 15 5.415 -7.401 -3.120 1.00 0.45 C ATOM 210 O PRO A 15 5.787 -8.573 -3.181 1.00 0.57 O ATOM 211 CB PRO A 15 4.294 -6.746 -5.269 1.00 0.53 C ATOM 212 CG PRO A 15 4.501 -5.278 -5.418 1.00 0.61 C ATOM 213 CD PRO A 15 3.678 -4.632 -4.339 1.00 0.41 C ATOM 0 HA PRO A 15 3.396 -7.759 -3.523 1.00 0.42 H new ATOM 0 HB2 PRO A 15 5.150 -7.306 -5.645 1.00 0.53 H new ATOM 0 HB3 PRO A 15 3.423 -7.081 -5.831 1.00 0.53 H new ATOM 0 HG2 PRO A 15 5.555 -5.020 -5.312 1.00 0.61 H new ATOM 0 HG3 PRO A 15 4.187 -4.938 -6.405 1.00 0.61 H new ATOM 0 HD2 PRO A 15 4.135 -3.709 -3.983 1.00 0.41 H new ATOM 0 HD3 PRO A 15 2.679 -4.377 -4.693 1.00 0.41 H new ATOM 221 N ASN A 16 6.114 -6.461 -2.503 1.00 0.42 N ATOM 222 CA ASN A 16 7.402 -6.756 -1.893 1.00 0.51 C ATOM 223 C ASN A 16 7.243 -7.178 -0.438 1.00 0.41 C ATOM 224 O ASN A 16 8.006 -8.005 0.064 1.00 0.56 O ATOM 225 CB ASN A 16 8.329 -5.542 -1.974 1.00 0.66 C ATOM 226 CG ASN A 16 9.762 -5.887 -1.613 1.00 0.85 C ATOM 227 OD1 ASN A 16 10.157 -5.848 -0.448 1.00 1.24 O ATOM 228 ND2 ASN A 16 10.550 -6.229 -2.616 1.00 1.05 N ATOM 0 H ASN A 16 5.813 -5.491 -2.411 1.00 0.42 H new ATOM 0 HA ASN A 16 7.843 -7.584 -2.449 1.00 0.51 H new ATOM 0 HB2 ASN A 16 8.300 -5.132 -2.983 1.00 0.66 H new ATOM 0 HB3 ASN A 16 7.965 -4.764 -1.303 1.00 0.66 H new ATOM 0 HD21 ASN A 16 11.524 -6.473 -2.439 1.00 1.05 H new ATOM 0 HD22 ASN A 16 10.184 -6.249 -3.568 1.00 1.05 H new ATOM 235 N CYS A 17 6.247 -6.622 0.242 1.00 0.26 N ATOM 236 CA CYS A 17 6.111 -6.838 1.678 1.00 0.29 C ATOM 237 C CYS A 17 4.865 -7.645 2.036 1.00 0.24 C ATOM 238 O CYS A 17 4.787 -8.225 3.117 1.00 0.36 O ATOM 239 CB CYS A 17 6.058 -5.494 2.406 1.00 0.45 C ATOM 240 SG CYS A 17 7.381 -4.353 1.951 1.00 0.78 S ATOM 0 H CYS A 17 5.530 -6.026 -0.171 1.00 0.26 H new ATOM 0 HA CYS A 17 6.983 -7.412 1.993 1.00 0.29 H new ATOM 0 HB2 CYS A 17 5.098 -5.020 2.201 1.00 0.45 H new ATOM 0 HB3 CYS A 17 6.102 -5.673 3.480 1.00 0.45 H new ATOM 0 HG CYS A 17 7.514 -3.451 2.878 1.00 0.78 H new ATOM 245 N GLY A 18 3.895 -7.684 1.133 1.00 0.18 N ATOM 246 CA GLY A 18 2.603 -8.261 1.464 1.00 0.22 C ATOM 247 C GLY A 18 1.821 -7.332 2.368 1.00 0.20 C ATOM 248 O GLY A 18 0.803 -7.710 2.953 1.00 0.30 O ATOM 0 H GLY A 18 3.977 -7.329 0.180 1.00 0.18 H new ATOM 0 HA2 GLY A 18 2.038 -8.450 0.551 1.00 0.22 H new ATOM 0 HA3 GLY A 18 2.744 -9.223 1.956 1.00 0.22 H new ATOM 252 N LYS A 19 2.321 -6.107 2.473 1.00 0.14 N ATOM 253 CA LYS A 19 1.747 -5.089 3.335 1.00 0.16 C ATOM 254 C LYS A 19 0.500 -4.508 2.683 1.00 0.16 C ATOM 255 O LYS A 19 0.552 -4.033 1.547 1.00 0.21 O ATOM 256 CB LYS A 19 2.791 -3.989 3.573 1.00 0.22 C ATOM 257 CG LYS A 19 2.385 -2.941 4.595 1.00 0.31 C ATOM 258 CD LYS A 19 2.419 -3.488 6.010 1.00 0.47 C ATOM 259 CE LYS A 19 2.017 -2.426 7.020 1.00 0.68 C ATOM 260 NZ LYS A 19 1.959 -2.966 8.405 1.00 1.61 N ATOM 0 H LYS A 19 3.143 -5.793 1.957 1.00 0.14 H new ATOM 0 HA LYS A 19 1.464 -5.527 4.292 1.00 0.16 H new ATOM 0 HB2 LYS A 19 3.721 -4.454 3.899 1.00 0.22 H new ATOM 0 HB3 LYS A 19 2.998 -3.492 2.625 1.00 0.22 H new ATOM 0 HG2 LYS A 19 3.054 -2.083 4.521 1.00 0.31 H new ATOM 0 HG3 LYS A 19 1.381 -2.583 4.368 1.00 0.31 H new ATOM 0 HD2 LYS A 19 1.746 -4.342 6.089 1.00 0.47 H new ATOM 0 HD3 LYS A 19 3.421 -3.850 6.239 1.00 0.47 H new ATOM 0 HE2 LYS A 19 2.729 -1.602 6.982 1.00 0.68 H new ATOM 0 HE3 LYS A 19 1.043 -2.018 6.749 1.00 0.68 H new ATOM 0 HZ1 LYS A 19 1.681 -2.209 9.061 1.00 1.61 H new ATOM 0 HZ2 LYS A 19 1.261 -3.736 8.449 1.00 1.61 H new ATOM 0 HZ3 LYS A 19 2.895 -3.332 8.674 1.00 1.61 H new ATOM 274 N ILE A 20 -0.612 -4.559 3.397 1.00 0.16 N ATOM 275 CA ILE A 20 -1.875 -4.080 2.868 1.00 0.19 C ATOM 276 C ILE A 20 -2.258 -2.756 3.506 1.00 0.15 C ATOM 277 O ILE A 20 -2.228 -2.609 4.728 1.00 0.17 O ATOM 278 CB ILE A 20 -3.013 -5.098 3.088 1.00 0.29 C ATOM 279 CG1 ILE A 20 -2.623 -6.452 2.495 1.00 1.32 C ATOM 280 CG2 ILE A 20 -4.310 -4.594 2.466 1.00 1.42 C ATOM 281 CD1 ILE A 20 -3.716 -7.493 2.585 1.00 1.77 C ATOM 0 H ILE A 20 -0.664 -4.928 4.346 1.00 0.16 H new ATOM 0 HA ILE A 20 -1.737 -3.943 1.795 1.00 0.19 H new ATOM 0 HB ILE A 20 -3.175 -5.218 4.159 1.00 0.29 H new ATOM 0 HG12 ILE A 20 -2.349 -6.315 1.449 1.00 1.32 H new ATOM 0 HG13 ILE A 20 -1.737 -6.823 3.011 1.00 1.32 H new ATOM 0 HG21 ILE A 20 -5.101 -5.325 2.631 1.00 1.42 H new ATOM 0 HG22 ILE A 20 -4.590 -3.646 2.926 1.00 1.42 H new ATOM 0 HG23 ILE A 20 -4.168 -4.449 1.395 1.00 1.42 H new ATOM 0 HD11 ILE A 20 -3.366 -8.427 2.144 1.00 1.77 H new ATOM 0 HD12 ILE A 20 -3.975 -7.660 3.631 1.00 1.77 H new ATOM 0 HD13 ILE A 20 -4.596 -7.144 2.045 1.00 1.77 H new ATOM 293 N PHE A 21 -2.605 -1.797 2.670 1.00 0.15 N ATOM 294 CA PHE A 21 -3.007 -0.487 3.131 1.00 0.12 C ATOM 295 C PHE A 21 -4.457 -0.233 2.777 1.00 0.13 C ATOM 296 O PHE A 21 -4.961 -0.737 1.772 1.00 0.19 O ATOM 297 CB PHE A 21 -2.118 0.598 2.527 1.00 0.18 C ATOM 298 CG PHE A 21 -0.739 0.637 3.121 1.00 0.22 C ATOM 299 CD1 PHE A 21 0.271 -0.162 2.611 1.00 0.43 C ATOM 300 CD2 PHE A 21 -0.453 1.470 4.187 1.00 0.44 C ATOM 301 CE1 PHE A 21 1.539 -0.134 3.154 1.00 0.46 C ATOM 302 CE2 PHE A 21 0.811 1.503 4.733 1.00 0.50 C ATOM 303 CZ PHE A 21 1.809 0.723 4.218 1.00 0.37 C ATOM 0 H PHE A 21 -2.616 -1.905 1.656 1.00 0.15 H new ATOM 0 HA PHE A 21 -2.896 -0.455 4.215 1.00 0.12 H new ATOM 0 HB2 PHE A 21 -2.038 0.436 1.452 1.00 0.18 H new ATOM 0 HB3 PHE A 21 -2.594 1.568 2.668 1.00 0.18 H new ATOM 0 HD1 PHE A 21 0.063 -0.816 1.777 1.00 0.43 H new ATOM 0 HD2 PHE A 21 -1.228 2.101 4.595 1.00 0.44 H new ATOM 0 HE1 PHE A 21 2.316 -0.771 2.757 1.00 0.46 H new ATOM 0 HE2 PHE A 21 1.015 2.149 5.574 1.00 0.50 H new ATOM 0 HZ PHE A 21 2.804 0.771 4.635 1.00 0.37 H new ATOM 313 N ARG A 22 -5.115 0.542 3.611 1.00 0.13 N ATOM 314 CA ARG A 22 -6.518 0.846 3.433 1.00 0.17 C ATOM 315 C ARG A 22 -6.687 2.189 2.730 1.00 0.14 C ATOM 316 O ARG A 22 -7.760 2.512 2.228 1.00 0.24 O ATOM 317 CB ARG A 22 -7.201 0.882 4.794 1.00 0.27 C ATOM 318 CG ARG A 22 -8.686 0.604 4.737 1.00 0.39 C ATOM 319 CD ARG A 22 -9.347 0.886 6.077 1.00 0.57 C ATOM 320 NE ARG A 22 -8.694 0.176 7.180 1.00 1.38 N ATOM 321 CZ ARG A 22 -9.213 0.058 8.401 1.00 1.88 C ATOM 322 NH1 ARG A 22 -10.430 0.522 8.664 1.00 1.79 N ATOM 323 NH2 ARG A 22 -8.515 -0.532 9.364 1.00 2.85 N ATOM 0 H ARG A 22 -4.693 0.979 4.431 1.00 0.13 H new ATOM 0 HA ARG A 22 -6.975 0.074 2.815 1.00 0.17 H new ATOM 0 HB2 ARG A 22 -6.728 0.149 5.447 1.00 0.27 H new ATOM 0 HB3 ARG A 22 -7.041 1.861 5.245 1.00 0.27 H new ATOM 0 HG2 ARG A 22 -9.145 1.221 3.964 1.00 0.39 H new ATOM 0 HG3 ARG A 22 -8.854 -0.436 4.457 1.00 0.39 H new ATOM 0 HD2 ARG A 22 -9.323 1.958 6.273 1.00 0.57 H new ATOM 0 HD3 ARG A 22 -10.396 0.594 6.031 1.00 0.57 H new ATOM 0 HE ARG A 22 -7.786 -0.254 7.002 1.00 1.38 H new ATOM 0 HH11 ARG A 22 -10.974 0.973 7.928 1.00 1.79 H new ATOM 0 HH12 ARG A 22 -10.820 0.428 9.602 1.00 1.79 H new ATOM 0 HH21 ARG A 22 -7.582 -0.895 9.169 1.00 2.85 H new ATOM 0 HH22 ARG A 22 -8.912 -0.623 10.299 1.00 2.85 H new ATOM 337 N TRP A 23 -5.617 2.972 2.707 1.00 0.13 N ATOM 338 CA TRP A 23 -5.652 4.299 2.107 1.00 0.14 C ATOM 339 C TRP A 23 -4.621 4.408 0.994 1.00 0.12 C ATOM 340 O TRP A 23 -3.565 3.777 1.040 1.00 0.15 O ATOM 341 CB TRP A 23 -5.390 5.368 3.169 1.00 0.20 C ATOM 342 CG TRP A 23 -6.319 5.274 4.340 1.00 0.26 C ATOM 343 CD1 TRP A 23 -6.000 4.895 5.611 1.00 0.31 C ATOM 344 CD2 TRP A 23 -7.723 5.545 4.342 1.00 0.35 C ATOM 345 NE1 TRP A 23 -7.121 4.920 6.406 1.00 0.38 N ATOM 346 CE2 TRP A 23 -8.190 5.316 5.649 1.00 0.41 C ATOM 347 CE3 TRP A 23 -8.631 5.964 3.366 1.00 0.44 C ATOM 348 CZ2 TRP A 23 -9.525 5.491 6.000 1.00 0.52 C ATOM 349 CZ3 TRP A 23 -9.954 6.136 3.721 1.00 0.57 C ATOM 350 CH2 TRP A 23 -10.390 5.901 5.026 1.00 0.59 C ATOM 0 H TRP A 23 -4.712 2.710 3.098 1.00 0.13 H new ATOM 0 HA TRP A 23 -6.643 4.458 1.682 1.00 0.14 H new ATOM 0 HB2 TRP A 23 -4.362 5.278 3.520 1.00 0.20 H new ATOM 0 HB3 TRP A 23 -5.486 6.354 2.715 1.00 0.20 H new ATOM 0 HD1 TRP A 23 -5.011 4.616 5.944 1.00 0.31 H new ATOM 0 HE1 TRP A 23 -7.151 4.682 7.397 1.00 0.38 H new ATOM 0 HE3 TRP A 23 -8.304 6.150 2.354 1.00 0.44 H new ATOM 0 HZ2 TRP A 23 -9.866 5.309 7.009 1.00 0.52 H new ATOM 0 HZ3 TRP A 23 -10.665 6.458 2.975 1.00 0.57 H new ATOM 0 HH2 TRP A 23 -11.432 6.046 5.270 1.00 0.59 H new ATOM 361 N ARG A 24 -4.940 5.215 -0.004 1.00 0.16 N ATOM 362 CA ARG A 24 -4.077 5.398 -1.160 1.00 0.20 C ATOM 363 C ARG A 24 -2.829 6.199 -0.797 1.00 0.16 C ATOM 364 O ARG A 24 -1.732 5.894 -1.257 1.00 0.18 O ATOM 365 CB ARG A 24 -4.845 6.116 -2.274 1.00 0.33 C ATOM 366 CG ARG A 24 -4.033 6.337 -3.540 1.00 0.99 C ATOM 367 CD ARG A 24 -4.780 7.216 -4.529 1.00 1.17 C ATOM 368 NE ARG A 24 -4.016 7.436 -5.753 1.00 1.84 N ATOM 369 CZ ARG A 24 -4.123 8.519 -6.519 1.00 2.36 C ATOM 370 NH1 ARG A 24 -4.964 9.495 -6.195 1.00 2.35 N ATOM 371 NH2 ARG A 24 -3.387 8.623 -7.617 1.00 3.34 N ATOM 0 H ARG A 24 -5.801 5.760 -0.036 1.00 0.16 H new ATOM 0 HA ARG A 24 -3.762 4.414 -1.507 1.00 0.20 H new ATOM 0 HB2 ARG A 24 -5.734 5.536 -2.521 1.00 0.33 H new ATOM 0 HB3 ARG A 24 -5.188 7.081 -1.901 1.00 0.33 H new ATOM 0 HG2 ARG A 24 -3.079 6.800 -3.287 1.00 0.99 H new ATOM 0 HG3 ARG A 24 -3.808 5.376 -4.002 1.00 0.99 H new ATOM 0 HD2 ARG A 24 -5.735 6.752 -4.776 1.00 1.17 H new ATOM 0 HD3 ARG A 24 -5.003 8.176 -4.064 1.00 1.17 H new ATOM 0 HE ARG A 24 -3.357 6.712 -6.040 1.00 1.84 H new ATOM 0 HH11 ARG A 24 -5.535 9.418 -5.353 1.00 2.35 H new ATOM 0 HH12 ARG A 24 -5.039 10.321 -6.788 1.00 2.35 H new ATOM 0 HH21 ARG A 24 -2.742 7.875 -7.872 1.00 3.34 H new ATOM 0 HH22 ARG A 24 -3.466 9.451 -8.207 1.00 3.34 H new ATOM 385 N VAL A 25 -3.001 7.208 0.051 1.00 0.17 N ATOM 386 CA VAL A 25 -1.928 8.152 0.348 1.00 0.20 C ATOM 387 C VAL A 25 -0.758 7.486 1.067 1.00 0.17 C ATOM 388 O VAL A 25 0.396 7.646 0.666 1.00 0.20 O ATOM 389 CB VAL A 25 -2.435 9.360 1.170 1.00 0.29 C ATOM 390 CG1 VAL A 25 -3.294 10.264 0.301 1.00 0.58 C ATOM 391 CG2 VAL A 25 -3.218 8.909 2.398 1.00 0.47 C ATOM 0 H VAL A 25 -3.874 7.394 0.545 1.00 0.17 H new ATOM 0 HA VAL A 25 -1.571 8.516 -0.615 1.00 0.20 H new ATOM 0 HB VAL A 25 -1.565 9.919 1.515 1.00 0.29 H new ATOM 0 HG11 VAL A 25 -3.645 11.110 0.892 1.00 0.58 H new ATOM 0 HG12 VAL A 25 -2.704 10.628 -0.540 1.00 0.58 H new ATOM 0 HG13 VAL A 25 -4.150 9.703 -0.073 1.00 0.58 H new ATOM 0 HG21 VAL A 25 -3.560 9.783 2.953 1.00 0.47 H new ATOM 0 HG22 VAL A 25 -4.079 8.319 2.084 1.00 0.47 H new ATOM 0 HG23 VAL A 25 -2.576 8.302 3.036 1.00 0.47 H new ATOM 401 N ASN A 26 -1.053 6.722 2.109 1.00 0.13 N ATOM 402 CA ASN A 26 -0.012 6.046 2.867 1.00 0.14 C ATOM 403 C ASN A 26 0.572 4.875 2.076 1.00 0.11 C ATOM 404 O ASN A 26 1.723 4.496 2.279 1.00 0.14 O ATOM 405 CB ASN A 26 -0.505 5.619 4.265 1.00 0.18 C ATOM 406 CG ASN A 26 -1.829 4.872 4.283 1.00 0.26 C ATOM 407 OD1 ASN A 26 -2.052 3.991 3.329 1.00 0.73 O flip ATOM 408 ND2 ASN A 26 -2.637 5.065 5.191 1.00 0.24 N flip ATOM 0 H ASN A 26 -2.001 6.556 2.447 1.00 0.13 H new ATOM 0 HA ASN A 26 0.795 6.760 3.030 1.00 0.14 H new ATOM 0 HB2 ASN A 26 0.256 4.988 4.724 1.00 0.18 H new ATOM 0 HB3 ASN A 26 -0.600 6.509 4.887 1.00 0.18 H new ATOM 0 HD21 ASN A 26 -2.435 5.754 5.915 1.00 0.24 H new ATOM 0 HD22 ASN A 26 -3.508 4.536 5.219 1.00 0.24 H new ATOM 415 N PHE A 27 -0.221 4.312 1.166 1.00 0.11 N ATOM 416 CA PHE A 27 0.252 3.226 0.311 1.00 0.10 C ATOM 417 C PHE A 27 1.341 3.728 -0.625 1.00 0.10 C ATOM 418 O PHE A 27 2.414 3.133 -0.726 1.00 0.12 O ATOM 419 CB PHE A 27 -0.895 2.641 -0.509 1.00 0.12 C ATOM 420 CG PHE A 27 -0.454 1.513 -1.393 1.00 0.14 C ATOM 421 CD1 PHE A 27 0.014 0.336 -0.837 1.00 0.59 C ATOM 422 CD2 PHE A 27 -0.505 1.628 -2.772 1.00 0.59 C ATOM 423 CE1 PHE A 27 0.425 -0.707 -1.636 1.00 0.60 C ATOM 424 CE2 PHE A 27 -0.094 0.585 -3.578 1.00 0.60 C ATOM 425 CZ PHE A 27 0.371 -0.583 -3.008 1.00 0.20 C ATOM 0 H PHE A 27 -1.189 4.588 1.002 1.00 0.11 H new ATOM 0 HA PHE A 27 0.659 2.445 0.953 1.00 0.10 H new ATOM 0 HB2 PHE A 27 -1.675 2.286 0.165 1.00 0.12 H new ATOM 0 HB3 PHE A 27 -1.337 3.427 -1.122 1.00 0.12 H new ATOM 0 HD1 PHE A 27 0.057 0.234 0.237 1.00 0.59 H new ATOM 0 HD2 PHE A 27 -0.869 2.541 -3.221 1.00 0.59 H new ATOM 0 HE1 PHE A 27 0.789 -1.620 -1.189 1.00 0.60 H new ATOM 0 HE2 PHE A 27 -0.136 0.683 -4.653 1.00 0.60 H new ATOM 0 HZ PHE A 27 0.693 -1.400 -3.637 1.00 0.20 H new ATOM 435 N ILE A 28 1.061 4.837 -1.299 1.00 0.10 N ATOM 436 CA ILE A 28 2.023 5.439 -2.209 1.00 0.13 C ATOM 437 C ILE A 28 3.285 5.835 -1.449 1.00 0.15 C ATOM 438 O ILE A 28 4.389 5.757 -1.974 1.00 0.20 O ATOM 439 CB ILE A 28 1.423 6.670 -2.930 1.00 0.16 C ATOM 440 CG1 ILE A 28 0.151 6.275 -3.687 1.00 0.18 C ATOM 441 CG2 ILE A 28 2.436 7.295 -3.881 1.00 0.22 C ATOM 442 CD1 ILE A 28 0.344 5.125 -4.656 1.00 0.22 C ATOM 0 H ILE A 28 0.174 5.337 -1.231 1.00 0.10 H new ATOM 0 HA ILE A 28 2.279 4.700 -2.968 1.00 0.13 H new ATOM 0 HB ILE A 28 1.166 7.414 -2.176 1.00 0.16 H new ATOM 0 HG12 ILE A 28 -0.620 6.004 -2.966 1.00 0.18 H new ATOM 0 HG13 ILE A 28 -0.217 7.142 -4.236 1.00 0.18 H new ATOM 0 HG21 ILE A 28 1.988 8.158 -4.374 1.00 0.22 H new ATOM 0 HG22 ILE A 28 3.314 7.614 -3.319 1.00 0.22 H new ATOM 0 HG23 ILE A 28 2.732 6.561 -4.631 1.00 0.22 H new ATOM 0 HD11 ILE A 28 -0.601 4.905 -5.153 1.00 0.22 H new ATOM 0 HD12 ILE A 28 1.090 5.399 -5.402 1.00 0.22 H new ATOM 0 HD13 ILE A 28 0.682 4.243 -4.111 1.00 0.22 H new ATOM 454 N ARG A 29 3.106 6.229 -0.195 1.00 0.14 N ATOM 455 CA ARG A 29 4.219 6.564 0.687 1.00 0.18 C ATOM 456 C ARG A 29 5.116 5.344 0.913 1.00 0.15 C ATOM 457 O ARG A 29 6.344 5.438 0.866 1.00 0.19 O ATOM 458 CB ARG A 29 3.669 7.060 2.022 1.00 0.23 C ATOM 459 CG ARG A 29 4.734 7.537 2.993 1.00 0.35 C ATOM 460 CD ARG A 29 4.115 7.963 4.309 1.00 1.04 C ATOM 461 NE ARG A 29 5.113 8.445 5.258 1.00 1.81 N ATOM 462 CZ ARG A 29 4.836 9.264 6.269 1.00 2.64 C ATOM 463 NH1 ARG A 29 3.594 9.700 6.453 1.00 2.92 N ATOM 464 NH2 ARG A 29 5.795 9.650 7.095 1.00 3.61 N ATOM 0 H ARG A 29 2.188 6.326 0.240 1.00 0.14 H new ATOM 0 HA ARG A 29 4.818 7.346 0.221 1.00 0.18 H new ATOM 0 HB2 ARG A 29 2.972 7.877 1.834 1.00 0.23 H new ATOM 0 HB3 ARG A 29 3.100 6.256 2.489 1.00 0.23 H new ATOM 0 HG2 ARG A 29 5.456 6.739 3.168 1.00 0.35 H new ATOM 0 HG3 ARG A 29 5.281 8.373 2.557 1.00 0.35 H new ATOM 0 HD2 ARG A 29 3.381 8.748 4.126 1.00 1.04 H new ATOM 0 HD3 ARG A 29 3.578 7.121 4.745 1.00 1.04 H new ATOM 0 HE ARG A 29 6.078 8.136 5.139 1.00 1.81 H new ATOM 0 HH11 ARG A 29 2.851 9.407 5.818 1.00 2.92 H new ATOM 0 HH12 ARG A 29 3.384 10.328 7.229 1.00 2.92 H new ATOM 0 HH21 ARG A 29 6.750 9.320 6.958 1.00 3.61 H new ATOM 0 HH22 ARG A 29 5.579 10.278 7.869 1.00 3.61 H new ATOM 478 N HIS A 30 4.484 4.202 1.146 1.00 0.13 N ATOM 479 CA HIS A 30 5.190 2.948 1.400 1.00 0.15 C ATOM 480 C HIS A 30 5.937 2.480 0.150 1.00 0.19 C ATOM 481 O HIS A 30 7.041 1.939 0.236 1.00 0.29 O ATOM 482 CB HIS A 30 4.180 1.894 1.870 1.00 0.21 C ATOM 483 CG HIS A 30 4.725 0.505 2.062 1.00 0.25 C ATOM 484 ND1 HIS A 30 4.347 -0.655 1.473 1.00 0.31 N flip ATOM 485 CD2 HIS A 30 5.710 0.169 2.963 1.00 0.33 C flip ATOM 486 CE1 HIS A 30 5.090 -1.708 1.998 1.00 0.41 C flip ATOM 487 NE2 HIS A 30 5.894 -1.162 2.891 1.00 0.43 N flip ATOM 0 H HIS A 30 3.468 4.116 1.165 1.00 0.13 H new ATOM 0 HA HIS A 30 5.935 3.102 2.181 1.00 0.15 H new ATOM 0 HB2 HIS A 30 3.747 2.228 2.813 1.00 0.21 H new ATOM 0 HB3 HIS A 30 3.367 1.848 1.145 1.00 0.21 H new ATOM 0 HD2 HIS A 30 6.240 0.851 3.611 1.00 0.33 H new ATOM 0 HE1 HIS A 30 5.023 -2.752 1.731 1.00 0.41 H new ATOM 0 HE2 HIS A 30 6.568 -1.682 3.454 1.00 0.43 H new ATOM 495 N LEU A 31 5.331 2.688 -1.009 1.00 0.18 N ATOM 496 CA LEU A 31 5.959 2.322 -2.274 1.00 0.27 C ATOM 497 C LEU A 31 7.011 3.352 -2.677 1.00 0.33 C ATOM 498 O LEU A 31 7.983 3.025 -3.360 1.00 0.43 O ATOM 499 CB LEU A 31 4.913 2.170 -3.382 1.00 0.31 C ATOM 500 CG LEU A 31 4.197 0.811 -3.439 1.00 0.35 C ATOM 501 CD1 LEU A 31 5.165 -0.288 -3.848 1.00 0.49 C ATOM 502 CD2 LEU A 31 3.555 0.471 -2.102 1.00 0.28 C ATOM 0 H LEU A 31 4.406 3.108 -1.102 1.00 0.18 H new ATOM 0 HA LEU A 31 6.453 1.360 -2.134 1.00 0.27 H new ATOM 0 HB2 LEU A 31 4.163 2.951 -3.258 1.00 0.31 H new ATOM 0 HB3 LEU A 31 5.399 2.345 -4.342 1.00 0.31 H new ATOM 0 HG LEU A 31 3.409 0.883 -4.188 1.00 0.35 H new ATOM 0 HD11 LEU A 31 4.639 -1.242 -3.882 1.00 0.49 H new ATOM 0 HD12 LEU A 31 5.575 -0.064 -4.833 1.00 0.49 H new ATOM 0 HD13 LEU A 31 5.976 -0.347 -3.122 1.00 0.49 H new ATOM 0 HD21 LEU A 31 3.056 -0.496 -2.173 1.00 0.28 H new ATOM 0 HD22 LEU A 31 4.323 0.427 -1.330 1.00 0.28 H new ATOM 0 HD23 LEU A 31 2.825 1.238 -1.844 1.00 0.28 H new