USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 192 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 18 ASN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.0457 K(o=-0.046,f=-2.6) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 161:sc= -0.0523 (180deg=-0.413) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.0796 USER MOD Single : A 29 GLN : amide:sc= -0.927 K(o=-0.93,f=-2.6!) USER MOD Single : A 32 SER OG : rot 180:sc= 0.0307 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.0219) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 222 N GLY A 14 7.586 13.591 4.356 1.00 50.05 N ATOM 223 CA GLY A 14 8.274 12.431 3.817 1.00 32.24 C ATOM 224 C GLY A 14 8.060 11.189 4.656 1.00 55.44 C ATOM 225 O GLY A 14 7.885 10.093 4.123 1.00 62.00 O ATOM 0 HA2 GLY A 14 7.924 12.244 2.802 1.00 32.24 H new ATOM 0 HA3 GLY A 14 9.341 12.643 3.753 1.00 32.24 H new ATOM 229 N VAL A 15 8.078 11.356 5.976 1.00 21.35 N ATOM 230 CA VAL A 15 7.885 10.238 6.892 1.00 12.20 C ATOM 231 C VAL A 15 6.676 9.401 6.489 1.00 74.34 C ATOM 232 O VAL A 15 6.726 8.169 6.508 1.00 72.41 O ATOM 233 CB VAL A 15 7.698 10.725 8.340 1.00 75.44 C ATOM 234 CG1 VAL A 15 7.547 9.542 9.286 1.00 53.50 C ATOM 235 CG2 VAL A 15 8.864 11.608 8.759 1.00 32.04 C ATOM 0 H VAL A 15 8.224 12.255 6.434 1.00 21.35 H new ATOM 0 HA VAL A 15 8.784 9.624 6.836 1.00 12.20 H new ATOM 0 HB VAL A 15 6.785 11.319 8.391 1.00 75.44 H new ATOM 0 HG11 VAL A 15 7.416 9.906 10.305 1.00 53.50 H new ATOM 0 HG12 VAL A 15 6.677 8.953 8.996 1.00 53.50 H new ATOM 0 HG13 VAL A 15 8.440 8.919 9.235 1.00 53.50 H new ATOM 0 HG21 VAL A 15 8.716 11.944 9.785 1.00 32.04 H new ATOM 0 HG22 VAL A 15 9.792 11.040 8.693 1.00 32.04 H new ATOM 0 HG23 VAL A 15 8.921 12.473 8.099 1.00 32.04 H new ATOM 245 N LEU A 16 5.592 10.074 6.123 1.00 22.43 N ATOM 246 CA LEU A 16 4.369 9.392 5.715 1.00 32.44 C ATOM 247 C LEU A 16 4.670 8.295 4.698 1.00 23.22 C ATOM 248 O LEU A 16 4.339 7.128 4.912 1.00 4.22 O ATOM 249 CB LEU A 16 3.376 10.394 5.122 1.00 21.52 C ATOM 250 CG LEU A 16 1.988 9.847 4.788 1.00 62.20 C ATOM 251 CD1 LEU A 16 1.377 9.166 6.003 1.00 62.41 C ATOM 252 CD2 LEU A 16 1.081 10.960 4.286 1.00 11.43 C ATOM 0 H LEU A 16 5.534 11.092 6.100 1.00 22.43 H new ATOM 0 HA LEU A 16 3.927 8.931 6.599 1.00 32.44 H new ATOM 0 HB2 LEU A 16 3.260 11.219 5.825 1.00 21.52 H new ATOM 0 HB3 LEU A 16 3.809 10.809 4.212 1.00 21.52 H new ATOM 0 HG LEU A 16 2.092 9.106 3.995 1.00 62.20 H new ATOM 0 HD11 LEU A 16 0.389 8.783 5.747 1.00 62.41 H new ATOM 0 HD12 LEU A 16 2.016 8.341 6.317 1.00 62.41 H new ATOM 0 HD13 LEU A 16 1.287 9.886 6.817 1.00 62.41 H new ATOM 0 HD21 LEU A 16 0.098 10.551 4.053 1.00 11.43 H new ATOM 0 HD22 LEU A 16 0.983 11.725 5.056 1.00 11.43 H new ATOM 0 HD23 LEU A 16 1.511 11.403 3.388 1.00 11.43 H new ATOM 264 N VAL A 17 5.300 8.677 3.593 1.00 0.44 N ATOM 265 CA VAL A 17 5.651 7.727 2.544 1.00 62.44 C ATOM 266 C VAL A 17 6.324 6.490 3.127 1.00 52.31 C ATOM 267 O VAL A 17 5.907 5.363 2.867 1.00 63.34 O ATOM 268 CB VAL A 17 6.586 8.363 1.499 1.00 20.44 C ATOM 269 CG1 VAL A 17 6.864 7.385 0.367 1.00 12.43 C ATOM 270 CG2 VAL A 17 5.987 9.654 0.966 1.00 35.33 C ATOM 0 H VAL A 17 5.578 9.639 3.400 1.00 0.44 H new ATOM 0 HA VAL A 17 4.721 7.436 2.057 1.00 62.44 H new ATOM 0 HB VAL A 17 7.534 8.602 1.981 1.00 20.44 H new ATOM 0 HG11 VAL A 17 7.526 7.851 -0.362 1.00 12.43 H new ATOM 0 HG12 VAL A 17 7.339 6.490 0.768 1.00 12.43 H new ATOM 0 HG13 VAL A 17 5.926 7.112 -0.117 1.00 12.43 H new ATOM 0 HG21 VAL A 17 6.661 10.090 0.229 1.00 35.33 H new ATOM 0 HG22 VAL A 17 5.025 9.443 0.499 1.00 35.33 H new ATOM 0 HG23 VAL A 17 5.845 10.356 1.788 1.00 35.33 H new ATOM 280 N ASN A 18 7.369 6.710 3.918 1.00 74.34 N ATOM 281 CA ASN A 18 8.102 5.610 4.539 1.00 51.12 C ATOM 282 C ASN A 18 7.145 4.620 5.197 1.00 41.41 C ATOM 283 O ASN A 18 7.146 3.432 4.872 1.00 10.54 O ATOM 284 CB ASN A 18 9.087 6.150 5.578 1.00 63.13 C ATOM 285 CG ASN A 18 10.503 5.660 5.341 1.00 23.13 C ATOM 286 OD1 ASN A 18 10.742 4.461 5.208 1.00 21.21 O ATOM 287 ND2 ASN A 18 11.450 6.590 5.289 1.00 23.13 N ATOM 0 H ASN A 18 7.728 7.638 4.145 1.00 74.34 H new ATOM 0 HA ASN A 18 8.655 5.088 3.758 1.00 51.12 H new ATOM 0 HB2 ASN A 18 9.074 7.240 5.555 1.00 63.13 H new ATOM 0 HB3 ASN A 18 8.763 5.848 6.574 1.00 63.13 H new ATOM 0 HD21 ASN A 18 12.421 6.321 5.133 1.00 23.13 H new ATOM 0 HD22 ASN A 18 11.206 7.574 5.405 1.00 23.13 H new ATOM 294 N GLU A 19 6.329 5.118 6.120 1.00 53.13 N ATOM 295 CA GLU A 19 5.367 4.277 6.823 1.00 72.02 C ATOM 296 C GLU A 19 4.581 3.413 5.842 1.00 62.01 C ATOM 297 O GLU A 19 4.484 2.198 6.009 1.00 74.44 O ATOM 298 CB GLU A 19 4.405 5.140 7.643 1.00 10.41 C ATOM 299 CG GLU A 19 5.078 5.886 8.784 1.00 32.41 C ATOM 300 CD GLU A 19 4.127 6.814 9.513 1.00 23.33 C ATOM 301 OE1 GLU A 19 3.198 6.309 10.177 1.00 63.11 O ATOM 302 OE2 GLU A 19 4.311 8.046 9.421 1.00 34.20 O ATOM 0 H GLU A 19 6.315 6.099 6.399 1.00 53.13 H new ATOM 0 HA GLU A 19 5.920 3.622 7.496 1.00 72.02 H new ATOM 0 HB2 GLU A 19 3.924 5.861 6.982 1.00 10.41 H new ATOM 0 HB3 GLU A 19 3.617 4.505 8.049 1.00 10.41 H new ATOM 0 HG2 GLU A 19 5.491 5.166 9.491 1.00 32.41 H new ATOM 0 HG3 GLU A 19 5.915 6.464 8.392 1.00 32.41 H new ATOM 309 N ILE A 20 4.023 4.048 4.818 1.00 23.15 N ATOM 310 CA ILE A 20 3.246 3.339 3.809 1.00 14.31 C ATOM 311 C ILE A 20 3.988 2.103 3.313 1.00 41.42 C ATOM 312 O ILE A 20 3.411 1.020 3.205 1.00 43.12 O ATOM 313 CB ILE A 20 2.923 4.246 2.606 1.00 54.24 C ATOM 314 CG1 ILE A 20 2.104 5.456 3.057 1.00 51.52 C ATOM 315 CG2 ILE A 20 2.175 3.461 1.538 1.00 0.12 C ATOM 316 CD1 ILE A 20 0.780 5.089 3.689 1.00 72.21 C ATOM 0 H ILE A 20 4.094 5.054 4.665 1.00 23.15 H new ATOM 0 HA ILE A 20 2.314 3.035 4.285 1.00 14.31 H new ATOM 0 HB ILE A 20 3.859 4.605 2.178 1.00 54.24 H new ATOM 0 HG12 ILE A 20 2.690 6.035 3.771 1.00 51.52 H new ATOM 0 HG13 ILE A 20 1.921 6.101 2.198 1.00 51.52 H new ATOM 0 HG21 ILE A 20 1.953 4.115 0.694 1.00 0.12 H new ATOM 0 HG22 ILE A 20 2.792 2.628 1.200 1.00 0.12 H new ATOM 0 HG23 ILE A 20 1.243 3.077 1.954 1.00 0.12 H new ATOM 0 HD11 ILE A 20 0.254 5.997 3.984 1.00 72.21 H new ATOM 0 HD12 ILE A 20 0.175 4.536 2.971 1.00 72.21 H new ATOM 0 HD13 ILE A 20 0.956 4.469 4.568 1.00 72.21 H new ATOM 328 N LEU A 21 5.274 2.269 3.016 1.00 24.32 N ATOM 329 CA LEU A 21 6.097 1.167 2.534 1.00 60.45 C ATOM 330 C LEU A 21 5.920 -0.068 3.413 1.00 61.13 C ATOM 331 O LEU A 21 5.666 -1.164 2.915 1.00 73.14 O ATOM 332 CB LEU A 21 7.570 1.578 2.505 1.00 34.34 C ATOM 333 CG LEU A 21 7.872 2.944 1.884 1.00 65.45 C ATOM 334 CD1 LEU A 21 9.373 3.155 1.765 1.00 60.51 C ATOM 335 CD2 LEU A 21 7.202 3.072 0.525 1.00 50.44 C ATOM 0 H LEU A 21 5.768 3.157 3.101 1.00 24.32 H new ATOM 0 HA LEU A 21 5.775 0.921 1.522 1.00 60.45 H new ATOM 0 HB2 LEU A 21 7.948 1.574 3.527 1.00 34.34 H new ATOM 0 HB3 LEU A 21 8.128 0.820 1.956 1.00 34.34 H new ATOM 0 HG LEU A 21 7.469 3.717 2.538 1.00 65.45 H new ATOM 0 HD11 LEU A 21 9.569 4.131 1.321 1.00 60.51 H new ATOM 0 HD12 LEU A 21 9.827 3.108 2.755 1.00 60.51 H new ATOM 0 HD13 LEU A 21 9.801 2.377 1.133 1.00 60.51 H new ATOM 0 HD21 LEU A 21 7.428 4.049 0.099 1.00 50.44 H new ATOM 0 HD22 LEU A 21 7.574 2.292 -0.139 1.00 50.44 H new ATOM 0 HD23 LEU A 21 6.123 2.967 0.640 1.00 50.44 H new ATOM 347 N ASN A 22 6.053 0.119 4.721 1.00 53.53 N ATOM 348 CA ASN A 22 5.907 -0.980 5.669 1.00 12.11 C ATOM 349 C ASN A 22 4.636 -1.776 5.389 1.00 21.13 C ATOM 350 O ASN A 22 4.688 -2.978 5.127 1.00 71.43 O ATOM 351 CB ASN A 22 5.881 -0.444 7.103 1.00 71.52 C ATOM 352 CG ASN A 22 7.134 -0.803 7.877 1.00 61.23 C ATOM 353 OD1 ASN A 22 7.155 -1.777 8.630 1.00 50.23 O ATOM 354 ND2 ASN A 22 8.187 -0.016 7.696 1.00 53.25 N ATOM 0 H ASN A 22 6.262 1.021 5.149 1.00 53.53 H new ATOM 0 HA ASN A 22 6.763 -1.644 5.551 1.00 12.11 H new ATOM 0 HB2 ASN A 22 5.769 0.640 7.081 1.00 71.52 H new ATOM 0 HB3 ASN A 22 5.010 -0.844 7.622 1.00 71.52 H new ATOM 0 HD21 ASN A 22 9.058 -0.208 8.191 1.00 53.25 H new ATOM 0 HD22 ASN A 22 8.125 0.781 7.062 1.00 53.25 H new ATOM 361 N HIS A 23 3.495 -1.096 5.442 1.00 63.43 N ATOM 362 CA HIS A 23 2.209 -1.738 5.192 1.00 13.14 C ATOM 363 C HIS A 23 2.249 -2.548 3.899 1.00 10.33 C ATOM 364 O HIS A 23 2.002 -3.753 3.903 1.00 61.12 O ATOM 365 CB HIS A 23 1.098 -0.692 5.118 1.00 33.30 C ATOM 366 CG HIS A 23 1.044 0.211 6.313 1.00 51.11 C ATOM 367 ND1 HIS A 23 1.759 1.385 6.402 1.00 11.32 N ATOM 368 CD2 HIS A 23 0.350 0.105 7.469 1.00 43.04 C ATOM 369 CE1 HIS A 23 1.511 1.962 7.564 1.00 31.21 C ATOM 370 NE2 HIS A 23 0.659 1.206 8.231 1.00 1.24 N ATOM 0 H HIS A 23 3.435 -0.100 5.656 1.00 63.43 H new ATOM 0 HA HIS A 23 2.003 -2.417 6.020 1.00 13.14 H new ATOM 0 HB2 HIS A 23 1.239 -0.087 4.222 1.00 33.30 H new ATOM 0 HB3 HIS A 23 0.139 -1.199 5.013 1.00 33.30 H new ATOM 0 HD2 HIS A 23 -0.322 -0.695 7.742 1.00 43.04 H new ATOM 0 HE1 HIS A 23 1.933 2.894 7.910 1.00 31.21 H new ATOM 0 HE2 HIS A 23 0.290 1.406 9.161 1.00 1.24 H new ATOM 378 N MET A 24 2.562 -1.877 2.795 1.00 43.00 N ATOM 379 CA MET A 24 2.634 -2.535 1.497 1.00 62.02 C ATOM 380 C MET A 24 3.466 -3.810 1.578 1.00 53.12 C ATOM 381 O MET A 24 2.992 -4.897 1.248 1.00 61.13 O ATOM 382 CB MET A 24 3.231 -1.587 0.454 1.00 50.25 C ATOM 383 CG MET A 24 2.533 -0.240 0.387 1.00 1.13 C ATOM 384 SD MET A 24 1.624 -0.002 -1.152 1.00 51.14 S ATOM 385 CE MET A 24 -0.065 -0.137 -0.570 1.00 32.12 C ATOM 0 H MET A 24 2.770 -0.879 2.774 1.00 43.00 H new ATOM 0 HA MET A 24 1.621 -2.803 1.197 1.00 62.02 H new ATOM 0 HB2 MET A 24 4.286 -1.430 0.680 1.00 50.25 H new ATOM 0 HB3 MET A 24 3.182 -2.061 -0.526 1.00 50.25 H new ATOM 0 HG2 MET A 24 1.845 -0.150 1.228 1.00 1.13 H new ATOM 0 HG3 MET A 24 3.273 0.553 0.494 1.00 1.13 H new ATOM 0 HE1 MET A 24 -0.750 -0.012 -1.409 1.00 32.12 H new ATOM 0 HE2 MET A 24 -0.218 -1.118 -0.120 1.00 32.12 H new ATOM 0 HE3 MET A 24 -0.256 0.637 0.174 1.00 32.12 H new ATOM 395 N LYS A 25 4.712 -3.671 2.020 1.00 60.02 N ATOM 396 CA LYS A 25 5.612 -4.811 2.147 1.00 14.11 C ATOM 397 C LYS A 25 4.928 -5.966 2.870 1.00 22.04 C ATOM 398 O LYS A 25 4.975 -7.111 2.416 1.00 34.24 O ATOM 399 CB LYS A 25 6.881 -4.405 2.901 1.00 31.33 C ATOM 400 CG LYS A 25 7.754 -3.427 2.135 1.00 44.43 C ATOM 401 CD LYS A 25 8.943 -2.974 2.968 1.00 12.22 C ATOM 402 CE LYS A 25 9.951 -4.097 3.158 1.00 3.32 C ATOM 403 NZ LYS A 25 10.530 -4.549 1.861 1.00 4.35 N ATOM 0 H LYS A 25 5.121 -2.779 2.296 1.00 60.02 H new ATOM 0 HA LYS A 25 5.882 -5.141 1.144 1.00 14.11 H new ATOM 0 HB2 LYS A 25 6.600 -3.959 3.855 1.00 31.33 H new ATOM 0 HB3 LYS A 25 7.462 -5.299 3.126 1.00 31.33 H new ATOM 0 HG2 LYS A 25 8.108 -3.895 1.217 1.00 44.43 H new ATOM 0 HG3 LYS A 25 7.161 -2.560 1.842 1.00 44.43 H new ATOM 0 HD2 LYS A 25 9.428 -2.127 2.482 1.00 12.22 H new ATOM 0 HD3 LYS A 25 8.596 -2.627 3.941 1.00 12.22 H new ATOM 0 HE2 LYS A 25 10.752 -3.758 3.815 1.00 3.32 H new ATOM 0 HE3 LYS A 25 9.467 -4.939 3.653 1.00 3.32 H new ATOM 0 HZ1 LYS A 25 11.416 -5.064 2.037 1.00 4.35 H new ATOM 0 HZ2 LYS A 25 9.855 -5.177 1.379 1.00 4.35 H new ATOM 0 HZ3 LYS A 25 10.723 -3.722 1.260 1.00 4.35 H new ATOM 417 N ARG A 26 4.289 -5.661 3.994 1.00 5.42 N ATOM 418 CA ARG A 26 3.594 -6.675 4.780 1.00 73.30 C ATOM 419 C ARG A 26 2.703 -7.535 3.889 1.00 32.14 C ATOM 420 O ARG A 26 2.596 -8.745 4.082 1.00 52.21 O ATOM 421 CB ARG A 26 2.755 -6.016 5.874 1.00 12.43 C ATOM 422 CG ARG A 26 2.434 -6.942 7.036 1.00 24.42 C ATOM 423 CD ARG A 26 1.722 -6.202 8.158 1.00 42.34 C ATOM 424 NE ARG A 26 2.650 -5.432 8.981 1.00 11.13 N ATOM 425 CZ ARG A 26 2.265 -4.552 9.899 1.00 32.54 C ATOM 426 NH1 ARG A 26 0.974 -4.333 10.109 1.00 41.43 N ATOM 427 NH2 ARG A 26 3.169 -3.889 10.607 1.00 22.12 N ATOM 0 H ARG A 26 4.238 -4.719 4.382 1.00 5.42 H new ATOM 0 HA ARG A 26 4.343 -7.317 5.244 1.00 73.30 H new ATOM 0 HB2 ARG A 26 3.287 -5.143 6.252 1.00 12.43 H new ATOM 0 HB3 ARG A 26 1.823 -5.657 5.438 1.00 12.43 H new ATOM 0 HG2 ARG A 26 1.809 -7.763 6.686 1.00 24.42 H new ATOM 0 HG3 ARG A 26 3.355 -7.383 7.417 1.00 24.42 H new ATOM 0 HD2 ARG A 26 0.974 -5.533 7.733 1.00 42.34 H new ATOM 0 HD3 ARG A 26 1.190 -6.918 8.785 1.00 42.34 H new ATOM 0 HE ARG A 26 3.650 -5.578 8.844 1.00 11.13 H new ATOM 0 HH11 ARG A 26 0.276 -4.840 9.566 1.00 41.43 H new ATOM 0 HH12 ARG A 26 0.679 -3.657 10.814 1.00 41.43 H new ATOM 0 HH21 ARG A 26 4.163 -4.054 10.448 1.00 22.12 H new ATOM 0 HH22 ARG A 26 2.871 -3.214 11.311 1.00 22.12 H new ATOM 441 N ALA A 27 2.063 -6.900 2.911 1.00 64.11 N ATOM 442 CA ALA A 27 1.183 -7.606 1.990 1.00 24.11 C ATOM 443 C ALA A 27 1.946 -8.670 1.208 1.00 21.44 C ATOM 444 O ALA A 27 1.500 -9.813 1.097 1.00 35.34 O ATOM 445 CB ALA A 27 0.517 -6.624 1.037 1.00 22.11 C ATOM 0 H ALA A 27 2.139 -5.898 2.737 1.00 64.11 H new ATOM 0 HA ALA A 27 0.412 -8.106 2.576 1.00 24.11 H new ATOM 0 HB1 ALA A 27 -0.138 -7.166 0.355 1.00 22.11 H new ATOM 0 HB2 ALA A 27 -0.070 -5.904 1.608 1.00 22.11 H new ATOM 0 HB3 ALA A 27 1.281 -6.097 0.465 1.00 22.11 H new ATOM 451 N THR A 28 3.097 -8.286 0.664 1.00 70.12 N ATOM 452 CA THR A 28 3.921 -9.208 -0.109 1.00 23.22 C ATOM 453 C THR A 28 4.396 -10.374 0.749 1.00 41.23 C ATOM 454 O THR A 28 4.739 -11.437 0.231 1.00 2.31 O ATOM 455 CB THR A 28 5.146 -8.494 -0.710 1.00 20.21 C ATOM 456 OG1 THR A 28 4.864 -7.102 -0.890 1.00 33.23 O ATOM 457 CG2 THR A 28 5.533 -9.115 -2.043 1.00 12.52 C ATOM 0 H THR A 28 3.479 -7.344 0.744 1.00 70.12 H new ATOM 0 HA THR A 28 3.297 -9.588 -0.918 1.00 23.22 H new ATOM 0 HB THR A 28 5.980 -8.607 -0.018 1.00 20.21 H new ATOM 0 HG1 THR A 28 5.649 -6.656 -1.271 1.00 33.23 H new ATOM 0 HG21 THR A 28 6.401 -8.595 -2.449 1.00 12.52 H new ATOM 0 HG22 THR A 28 5.777 -10.167 -1.897 1.00 12.52 H new ATOM 0 HG23 THR A 28 4.700 -9.029 -2.740 1.00 12.52 H new ATOM 465 N GLN A 29 4.411 -10.169 2.062 1.00 51.31 N ATOM 466 CA GLN A 29 4.845 -11.206 2.991 1.00 63.23 C ATOM 467 C GLN A 29 3.745 -12.239 3.205 1.00 62.31 C ATOM 468 O GLN A 29 3.982 -13.303 3.781 1.00 2.43 O ATOM 469 CB GLN A 29 5.245 -10.586 4.331 1.00 3.44 C ATOM 470 CG GLN A 29 6.716 -10.212 4.413 1.00 31.02 C ATOM 471 CD GLN A 29 7.223 -9.548 3.148 1.00 73.02 C ATOM 472 OE1 GLN A 29 7.429 -10.206 2.127 1.00 72.24 O ATOM 473 NE2 GLN A 29 7.428 -8.238 3.207 1.00 23.13 N ATOM 0 H GLN A 29 4.128 -9.296 2.506 1.00 51.31 H new ATOM 0 HA GLN A 29 5.711 -11.707 2.558 1.00 63.23 H new ATOM 0 HB2 GLN A 29 4.642 -9.695 4.504 1.00 3.44 H new ATOM 0 HB3 GLN A 29 5.012 -11.289 5.131 1.00 3.44 H new ATOM 0 HG2 GLN A 29 6.869 -9.540 5.257 1.00 31.02 H new ATOM 0 HG3 GLN A 29 7.304 -11.109 4.608 1.00 31.02 H new ATOM 0 HE21 GLN A 29 7.244 -7.732 4.073 1.00 23.13 H new ATOM 0 HE22 GLN A 29 7.769 -7.738 2.386 1.00 23.13 H new ATOM 482 N ILE A 30 2.542 -11.922 2.739 1.00 11.15 N ATOM 483 CA ILE A 30 1.406 -12.823 2.879 1.00 71.53 C ATOM 484 C ILE A 30 0.766 -13.116 1.526 1.00 21.24 C ATOM 485 O ILE A 30 -0.364 -12.715 1.246 1.00 44.30 O ATOM 486 CB ILE A 30 0.338 -12.240 3.824 1.00 71.24 C ATOM 487 CG1 ILE A 30 0.969 -11.852 5.163 1.00 64.42 C ATOM 488 CG2 ILE A 30 -0.787 -13.245 4.034 1.00 34.45 C ATOM 489 CD1 ILE A 30 0.032 -11.089 6.073 1.00 63.35 C ATOM 0 H ILE A 30 2.329 -11.047 2.261 1.00 11.15 H new ATOM 0 HA ILE A 30 1.790 -13.750 3.305 1.00 71.53 H new ATOM 0 HB ILE A 30 -0.081 -11.343 3.368 1.00 71.24 H new ATOM 0 HG12 ILE A 30 1.303 -12.755 5.674 1.00 64.42 H new ATOM 0 HG13 ILE A 30 1.855 -11.245 4.976 1.00 64.42 H new ATOM 0 HG21 ILE A 30 -1.534 -12.820 4.704 1.00 34.45 H new ATOM 0 HG22 ILE A 30 -1.250 -13.479 3.075 1.00 34.45 H new ATOM 0 HG23 ILE A 30 -0.383 -14.157 4.474 1.00 34.45 H new ATOM 0 HD11 ILE A 30 0.545 -10.847 7.003 1.00 63.35 H new ATOM 0 HD12 ILE A 30 -0.283 -10.168 5.582 1.00 63.35 H new ATOM 0 HD13 ILE A 30 -0.843 -11.701 6.290 1.00 63.35 H new ATOM 501 N PRO A 31 1.503 -13.832 0.664 1.00 45.34 N ATOM 502 CA PRO A 31 1.028 -14.196 -0.672 1.00 54.00 C ATOM 503 C PRO A 31 -0.098 -15.226 -0.628 1.00 10.52 C ATOM 504 O PRO A 31 -0.604 -15.651 -1.665 1.00 21.12 O ATOM 505 CB PRO A 31 2.269 -14.790 -1.342 1.00 0.12 C ATOM 506 CG PRO A 31 3.108 -15.285 -0.214 1.00 62.32 C ATOM 507 CD PRO A 31 2.858 -14.342 0.931 1.00 73.15 C ATOM 0 HA PRO A 31 0.610 -13.340 -1.201 1.00 54.00 H new ATOM 0 HB2 PRO A 31 2.003 -15.599 -2.022 1.00 0.12 H new ATOM 0 HB3 PRO A 31 2.799 -14.040 -1.930 1.00 0.12 H new ATOM 0 HG2 PRO A 31 2.838 -16.306 0.055 1.00 62.32 H new ATOM 0 HG3 PRO A 31 4.163 -15.296 -0.488 1.00 62.32 H new ATOM 0 HD2 PRO A 31 2.913 -14.854 1.892 1.00 73.15 H new ATOM 0 HD3 PRO A 31 3.593 -13.537 0.956 1.00 73.15 H new ATOM 515 N SER A 32 -0.483 -15.621 0.581 1.00 50.44 N ATOM 516 CA SER A 32 -1.546 -16.603 0.762 1.00 12.35 C ATOM 517 C SER A 32 -2.769 -16.240 -0.076 1.00 1.13 C ATOM 518 O SER A 32 -3.425 -17.110 -0.646 1.00 60.12 O ATOM 519 CB SER A 32 -1.934 -16.700 2.237 1.00 64.03 C ATOM 520 OG SER A 32 -0.798 -16.567 3.074 1.00 4.20 O ATOM 0 H SER A 32 -0.075 -15.276 1.450 1.00 50.44 H new ATOM 0 HA SER A 32 -1.173 -17.571 0.428 1.00 12.35 H new ATOM 0 HB2 SER A 32 -2.659 -15.923 2.477 1.00 64.03 H new ATOM 0 HB3 SER A 32 -2.419 -17.658 2.426 1.00 64.03 H new ATOM 0 HG SER A 32 -1.074 -16.631 4.012 1.00 4.20 H new ATOM 526 N TYR A 33 -3.069 -14.946 -0.142 1.00 52.03 N ATOM 527 CA TYR A 33 -4.214 -14.467 -0.907 1.00 55.11 C ATOM 528 C TYR A 33 -4.222 -15.067 -2.309 1.00 4.13 C ATOM 529 O TYR A 33 -5.275 -15.204 -2.933 1.00 21.13 O ATOM 530 CB TYR A 33 -4.192 -12.939 -0.994 1.00 73.23 C ATOM 531 CG TYR A 33 -2.946 -12.388 -1.649 1.00 11.23 C ATOM 532 CD1 TYR A 33 -2.757 -12.487 -3.022 1.00 61.14 C ATOM 533 CD2 TYR A 33 -1.956 -11.770 -0.895 1.00 14.32 C ATOM 534 CE1 TYR A 33 -1.621 -11.986 -3.625 1.00 53.42 C ATOM 535 CE2 TYR A 33 -0.816 -11.264 -1.489 1.00 31.11 C ATOM 536 CZ TYR A 33 -0.653 -11.375 -2.854 1.00 35.22 C ATOM 537 OH TYR A 33 0.482 -10.872 -3.451 1.00 62.22 O ATOM 0 H TYR A 33 -2.536 -14.212 0.324 1.00 52.03 H new ATOM 0 HA TYR A 33 -5.121 -14.782 -0.392 1.00 55.11 H new ATOM 0 HB2 TYR A 33 -5.065 -12.603 -1.553 1.00 73.23 H new ATOM 0 HB3 TYR A 33 -4.278 -12.525 0.011 1.00 73.23 H new ATOM 0 HD1 TYR A 33 -3.513 -12.965 -3.628 1.00 61.14 H new ATOM 0 HD2 TYR A 33 -2.080 -11.684 0.174 1.00 14.32 H new ATOM 0 HE1 TYR A 33 -1.490 -12.072 -4.694 1.00 53.42 H new ATOM 0 HE2 TYR A 33 -0.057 -10.785 -0.888 1.00 31.11 H new ATOM 0 HH TYR A 33 1.061 -10.473 -2.768 1.00 62.22 H new ATOM 547 N LYS A 34 -3.040 -15.424 -2.800 1.00 61.43 N ATOM 548 CA LYS A 34 -2.909 -16.012 -4.129 1.00 31.35 C ATOM 549 C LYS A 34 -3.897 -17.159 -4.317 1.00 23.11 C ATOM 550 O LYS A 34 -4.296 -17.471 -5.440 1.00 43.22 O ATOM 551 CB LYS A 34 -1.480 -16.513 -4.347 1.00 53.14 C ATOM 552 CG LYS A 34 -0.501 -15.417 -4.726 1.00 2.42 C ATOM 553 CD LYS A 34 0.925 -15.787 -4.356 1.00 22.12 C ATOM 554 CE LYS A 34 1.703 -16.289 -5.563 1.00 44.24 C ATOM 555 NZ LYS A 34 2.077 -15.179 -6.481 1.00 1.11 N ATOM 0 H LYS A 34 -2.159 -15.317 -2.298 1.00 61.43 H new ATOM 0 HA LYS A 34 -3.133 -15.240 -4.865 1.00 31.35 H new ATOM 0 HB2 LYS A 34 -1.132 -17.000 -3.436 1.00 53.14 H new ATOM 0 HB3 LYS A 34 -1.485 -17.270 -5.131 1.00 53.14 H new ATOM 0 HG2 LYS A 34 -0.562 -15.229 -5.798 1.00 2.42 H new ATOM 0 HG3 LYS A 34 -0.779 -14.491 -4.223 1.00 2.42 H new ATOM 0 HD2 LYS A 34 1.429 -14.918 -3.933 1.00 22.12 H new ATOM 0 HD3 LYS A 34 0.914 -16.556 -3.584 1.00 22.12 H new ATOM 0 HE2 LYS A 34 2.604 -16.802 -5.227 1.00 44.24 H new ATOM 0 HE3 LYS A 34 1.103 -17.021 -6.103 1.00 44.24 H new ATOM 0 HZ1 LYS A 34 2.176 -15.547 -7.449 1.00 1.11 H new ATOM 0 HZ2 LYS A 34 1.337 -14.449 -6.463 1.00 1.11 H new ATOM 0 HZ3 LYS A 34 2.980 -14.764 -6.174 1.00 1.11 H new ATOM 569 N LYS A 35 -4.289 -17.782 -3.210 1.00 32.33 N ATOM 570 CA LYS A 35 -5.232 -18.895 -3.252 1.00 3.32 C ATOM 571 C LYS A 35 -6.667 -18.395 -3.115 1.00 60.33 C ATOM 572 O LYS A 35 -7.584 -18.936 -3.733 1.00 34.23 O ATOM 573 CB LYS A 35 -4.920 -19.895 -2.136 1.00 33.42 C ATOM 574 CG LYS A 35 -6.111 -20.753 -1.740 1.00 0.23 C ATOM 575 CD LYS A 35 -5.677 -22.147 -1.319 1.00 20.33 C ATOM 576 CE LYS A 35 -5.627 -23.098 -2.506 1.00 11.13 C ATOM 577 NZ LYS A 35 -5.823 -24.514 -2.091 1.00 12.43 N ATOM 0 H LYS A 35 -3.969 -17.536 -2.273 1.00 32.33 H new ATOM 0 HA LYS A 35 -5.129 -19.392 -4.216 1.00 3.32 H new ATOM 0 HB2 LYS A 35 -4.106 -20.544 -2.458 1.00 33.42 H new ATOM 0 HB3 LYS A 35 -4.567 -19.351 -1.260 1.00 33.42 H new ATOM 0 HG2 LYS A 35 -6.649 -20.275 -0.921 1.00 0.23 H new ATOM 0 HG3 LYS A 35 -6.804 -20.824 -2.578 1.00 0.23 H new ATOM 0 HD2 LYS A 35 -4.694 -22.097 -0.850 1.00 20.33 H new ATOM 0 HD3 LYS A 35 -6.368 -22.534 -0.570 1.00 20.33 H new ATOM 0 HE2 LYS A 35 -6.397 -22.821 -3.226 1.00 11.13 H new ATOM 0 HE3 LYS A 35 -4.667 -22.997 -3.012 1.00 11.13 H new ATOM 0 HZ1 LYS A 35 -5.782 -25.130 -2.928 1.00 12.43 H new ATOM 0 HZ2 LYS A 35 -5.074 -24.787 -1.423 1.00 12.43 H new ATOM 0 HZ3 LYS A 35 -6.750 -24.616 -1.631 1.00 12.43 H new