USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=4 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 Set 1.1: A 28 THR OG1 : rot -34:sc= 1.21 USER MOD Set 1.2: A 29 GLN : amide:sc= 0 X(o=1.2,f=0.77) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.063) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.0754 K(o=-0.075,f=-2.6) USER MOD Single : A 24 MET CE :methyl -126:sc= -0.0274 (180deg=-0.0523) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= -0.0442 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 222 N GLY A 14 7.061 14.051 4.876 1.00 24.40 N ATOM 223 CA GLY A 14 7.531 13.044 3.941 1.00 0.12 C ATOM 224 C GLY A 14 7.621 11.667 4.568 1.00 51.51 C ATOM 225 O GLY A 14 7.411 10.656 3.898 1.00 20.23 O ATOM 0 HA2 GLY A 14 6.858 13.006 3.084 1.00 0.12 H new ATOM 0 HA3 GLY A 14 8.512 13.333 3.564 1.00 0.12 H new ATOM 229 N VAL A 15 7.938 11.626 5.859 1.00 33.40 N ATOM 230 CA VAL A 15 8.058 10.363 6.577 1.00 71.44 C ATOM 231 C VAL A 15 6.854 9.465 6.315 1.00 71.43 C ATOM 232 O VAL A 15 6.970 8.240 6.301 1.00 43.43 O ATOM 233 CB VAL A 15 8.192 10.590 8.095 1.00 11.43 C ATOM 234 CG1 VAL A 15 6.860 11.021 8.690 1.00 61.25 C ATOM 235 CG2 VAL A 15 8.710 9.333 8.778 1.00 1.13 C ATOM 0 H VAL A 15 8.116 12.453 6.428 1.00 33.40 H new ATOM 0 HA VAL A 15 8.960 9.875 6.208 1.00 71.44 H new ATOM 0 HB VAL A 15 8.913 11.390 8.263 1.00 11.43 H new ATOM 0 HG11 VAL A 15 6.974 11.177 9.763 1.00 61.25 H new ATOM 0 HG12 VAL A 15 6.536 11.950 8.221 1.00 61.25 H new ATOM 0 HG13 VAL A 15 6.115 10.246 8.513 1.00 61.25 H new ATOM 0 HG21 VAL A 15 8.799 9.511 9.850 1.00 1.13 H new ATOM 0 HG22 VAL A 15 8.015 8.511 8.603 1.00 1.13 H new ATOM 0 HG23 VAL A 15 9.688 9.074 8.371 1.00 1.13 H new ATOM 245 N LEU A 16 5.698 10.083 6.103 1.00 51.12 N ATOM 246 CA LEU A 16 4.470 9.341 5.838 1.00 23.23 C ATOM 247 C LEU A 16 4.697 8.278 4.769 1.00 73.45 C ATOM 248 O LEU A 16 4.407 7.100 4.978 1.00 64.20 O ATOM 249 CB LEU A 16 3.357 10.294 5.399 1.00 54.34 C ATOM 250 CG LEU A 16 2.102 9.640 4.821 1.00 54.03 C ATOM 251 CD1 LEU A 16 1.562 8.587 5.774 1.00 63.03 C ATOM 252 CD2 LEU A 16 1.041 10.690 4.525 1.00 11.11 C ATOM 0 H LEU A 16 5.585 11.097 6.109 1.00 51.12 H new ATOM 0 HA LEU A 16 4.169 8.844 6.760 1.00 23.23 H new ATOM 0 HB2 LEU A 16 3.065 10.899 6.257 1.00 54.34 H new ATOM 0 HB3 LEU A 16 3.764 10.976 4.652 1.00 54.34 H new ATOM 0 HG LEU A 16 2.369 9.150 3.885 1.00 54.03 H new ATOM 0 HD11 LEU A 16 0.669 8.132 5.346 1.00 63.03 H new ATOM 0 HD12 LEU A 16 2.319 7.819 5.934 1.00 63.03 H new ATOM 0 HD13 LEU A 16 1.311 9.053 6.727 1.00 63.03 H new ATOM 0 HD21 LEU A 16 0.155 10.206 4.114 1.00 11.11 H new ATOM 0 HD22 LEU A 16 0.777 11.210 5.446 1.00 11.11 H new ATOM 0 HD23 LEU A 16 1.431 11.407 3.803 1.00 11.11 H new ATOM 264 N VAL A 17 5.219 8.699 3.622 1.00 4.33 N ATOM 265 CA VAL A 17 5.488 7.785 2.520 1.00 50.33 C ATOM 266 C VAL A 17 6.233 6.545 3.006 1.00 31.25 C ATOM 267 O VAL A 17 5.809 5.418 2.755 1.00 10.32 O ATOM 268 CB VAL A 17 6.316 8.466 1.414 1.00 52.23 C ATOM 269 CG1 VAL A 17 6.525 7.518 0.243 1.00 73.04 C ATOM 270 CG2 VAL A 17 5.638 9.748 0.956 1.00 2.34 C ATOM 0 H VAL A 17 5.465 9.671 3.432 1.00 4.33 H new ATOM 0 HA VAL A 17 4.522 7.490 2.110 1.00 50.33 H new ATOM 0 HB VAL A 17 7.294 8.723 1.822 1.00 52.23 H new ATOM 0 HG11 VAL A 17 7.112 8.017 -0.528 1.00 73.04 H new ATOM 0 HG12 VAL A 17 7.055 6.629 0.585 1.00 73.04 H new ATOM 0 HG13 VAL A 17 5.558 7.228 -0.168 1.00 73.04 H new ATOM 0 HG21 VAL A 17 6.236 10.217 0.174 1.00 2.34 H new ATOM 0 HG22 VAL A 17 4.647 9.516 0.565 1.00 2.34 H new ATOM 0 HG23 VAL A 17 5.544 10.431 1.800 1.00 2.34 H new ATOM 280 N ASN A 18 7.345 6.763 3.701 1.00 21.33 N ATOM 281 CA ASN A 18 8.147 5.662 4.222 1.00 12.20 C ATOM 282 C ASN A 18 7.272 4.641 4.940 1.00 72.40 C ATOM 283 O ASN A 18 7.260 3.463 4.586 1.00 70.21 O ATOM 284 CB ASN A 18 9.218 6.195 5.178 1.00 60.15 C ATOM 285 CG ASN A 18 10.611 5.733 4.800 1.00 53.33 C ATOM 286 OD1 ASN A 18 10.836 4.554 4.525 1.00 23.41 O ATOM 287 ND2 ASN A 18 11.559 6.665 4.779 1.00 21.24 N ATOM 0 H ASN A 18 7.711 7.691 3.916 1.00 21.33 H new ATOM 0 HA ASN A 18 8.631 5.168 3.380 1.00 12.20 H new ATOM 0 HB2 ASN A 18 9.188 7.285 5.182 1.00 60.15 H new ATOM 0 HB3 ASN A 18 8.992 5.866 6.192 1.00 60.15 H new ATOM 0 HD21 ASN A 18 12.515 6.414 4.528 1.00 21.24 H new ATOM 0 HD22 ASN A 18 11.330 7.631 5.014 1.00 21.24 H new ATOM 294 N GLU A 19 6.539 5.101 5.947 1.00 4.43 N ATOM 295 CA GLU A 19 5.659 4.227 6.715 1.00 53.30 C ATOM 296 C GLU A 19 4.800 3.373 5.789 1.00 32.32 C ATOM 297 O GLU A 19 4.736 2.152 5.933 1.00 12.20 O ATOM 298 CB GLU A 19 4.765 5.053 7.643 1.00 75.53 C ATOM 299 CG GLU A 19 5.528 5.781 8.736 1.00 43.23 C ATOM 300 CD GLU A 19 5.811 4.898 9.936 1.00 23.23 C ATOM 301 OE1 GLU A 19 5.689 3.662 9.805 1.00 10.35 O ATOM 302 OE2 GLU A 19 6.152 5.443 11.007 1.00 75.11 O ATOM 0 H GLU A 19 6.536 6.075 6.251 1.00 4.43 H new ATOM 0 HA GLU A 19 6.281 3.566 7.318 1.00 53.30 H new ATOM 0 HB2 GLU A 19 4.215 5.782 7.049 1.00 75.53 H new ATOM 0 HB3 GLU A 19 4.028 4.395 8.103 1.00 75.53 H new ATOM 0 HG2 GLU A 19 6.470 6.151 8.332 1.00 43.23 H new ATOM 0 HG3 GLU A 19 4.955 6.651 9.057 1.00 43.23 H new ATOM 309 N ILE A 20 4.138 4.024 4.837 1.00 0.42 N ATOM 310 CA ILE A 20 3.281 3.325 3.888 1.00 11.01 C ATOM 311 C ILE A 20 3.994 2.114 3.294 1.00 72.20 C ATOM 312 O ILE A 20 3.425 1.025 3.213 1.00 72.31 O ATOM 313 CB ILE A 20 2.832 4.253 2.745 1.00 41.20 C ATOM 314 CG1 ILE A 20 2.038 5.437 3.302 1.00 70.10 C ATOM 315 CG2 ILE A 20 2.002 3.483 1.731 1.00 34.33 C ATOM 316 CD1 ILE A 20 0.746 5.034 3.974 1.00 32.42 C ATOM 0 H ILE A 20 4.179 5.034 4.703 1.00 0.42 H new ATOM 0 HA ILE A 20 2.402 2.993 4.441 1.00 11.01 H new ATOM 0 HB ILE A 20 3.719 4.638 2.241 1.00 41.20 H new ATOM 0 HG12 ILE A 20 2.658 5.975 4.019 1.00 70.10 H new ATOM 0 HG13 ILE A 20 1.815 6.129 2.490 1.00 70.10 H new ATOM 0 HG21 ILE A 20 1.693 4.154 0.930 1.00 34.33 H new ATOM 0 HG22 ILE A 20 2.598 2.671 1.315 1.00 34.33 H new ATOM 0 HG23 ILE A 20 1.119 3.071 2.221 1.00 34.33 H new ATOM 0 HD11 ILE A 20 0.236 5.923 4.345 1.00 32.42 H new ATOM 0 HD12 ILE A 20 0.106 4.522 3.255 1.00 32.42 H new ATOM 0 HD13 ILE A 20 0.962 4.366 4.808 1.00 32.42 H new ATOM 328 N LEU A 21 5.241 2.312 2.881 1.00 15.32 N ATOM 329 CA LEU A 21 6.033 1.236 2.295 1.00 64.02 C ATOM 330 C LEU A 21 5.959 -0.022 3.154 1.00 44.34 C ATOM 331 O LEU A 21 5.681 -1.111 2.654 1.00 51.31 O ATOM 332 CB LEU A 21 7.489 1.676 2.138 1.00 72.41 C ATOM 333 CG LEU A 21 7.710 3.062 1.528 1.00 74.31 C ATOM 334 CD1 LEU A 21 9.190 3.301 1.271 1.00 55.23 C ATOM 335 CD2 LEU A 21 6.913 3.209 0.241 1.00 20.30 C ATOM 0 H LEU A 21 5.726 3.208 2.941 1.00 15.32 H new ATOM 0 HA LEU A 21 5.622 1.007 1.312 1.00 64.02 H new ATOM 0 HB2 LEU A 21 7.962 1.653 3.120 1.00 72.41 H new ATOM 0 HB3 LEU A 21 8.005 0.942 1.519 1.00 72.41 H new ATOM 0 HG LEU A 21 7.360 3.812 2.237 1.00 74.31 H new ATOM 0 HD11 LEU A 21 9.329 4.291 0.837 1.00 55.23 H new ATOM 0 HD12 LEU A 21 9.738 3.237 2.211 1.00 55.23 H new ATOM 0 HD13 LEU A 21 9.566 2.546 0.580 1.00 55.23 H new ATOM 0 HD21 LEU A 21 7.081 4.200 -0.180 1.00 20.30 H new ATOM 0 HD22 LEU A 21 7.234 2.452 -0.474 1.00 20.30 H new ATOM 0 HD23 LEU A 21 5.852 3.081 0.454 1.00 20.30 H new ATOM 347 N ASN A 22 6.211 0.135 4.449 1.00 1.23 N ATOM 348 CA ASN A 22 6.171 -0.989 5.379 1.00 0.43 C ATOM 349 C ASN A 22 4.894 -1.801 5.195 1.00 41.03 C ATOM 350 O ASN A 22 4.942 -2.997 4.902 1.00 23.12 O ATOM 351 CB ASN A 22 6.269 -0.488 6.821 1.00 31.42 C ATOM 352 CG ASN A 22 7.593 -0.844 7.469 1.00 1.31 C ATOM 353 OD1 ASN A 22 7.697 -1.839 8.187 1.00 53.42 O ATOM 354 ND2 ASN A 22 8.611 -0.030 7.218 1.00 53.34 N ATOM 0 H ASN A 22 6.445 1.030 4.879 1.00 1.23 H new ATOM 0 HA ASN A 22 7.024 -1.635 5.168 1.00 0.43 H new ATOM 0 HB2 ASN A 22 6.140 0.594 6.836 1.00 31.42 H new ATOM 0 HB3 ASN A 22 5.455 -0.914 7.407 1.00 31.42 H new ATOM 0 HD21 ASN A 22 9.527 -0.217 7.627 1.00 53.34 H new ATOM 0 HD22 ASN A 22 8.478 0.783 6.617 1.00 53.34 H new ATOM 361 N HIS A 23 3.750 -1.144 5.370 1.00 63.35 N ATOM 362 CA HIS A 23 2.459 -1.806 5.223 1.00 64.24 C ATOM 363 C HIS A 23 2.395 -2.586 3.912 1.00 1.35 C ATOM 364 O HIS A 23 2.173 -3.797 3.910 1.00 10.10 O ATOM 365 CB HIS A 23 1.328 -0.778 5.274 1.00 60.34 C ATOM 366 CG HIS A 23 1.364 0.091 6.492 1.00 4.23 C ATOM 367 ND1 HIS A 23 2.069 1.275 6.551 1.00 71.22 N ATOM 368 CD2 HIS A 23 0.777 -0.055 7.703 1.00 0.22 C ATOM 369 CE1 HIS A 23 1.915 1.819 7.745 1.00 32.23 C ATOM 370 NE2 HIS A 23 1.135 1.031 8.463 1.00 10.24 N ATOM 0 H HIS A 23 3.692 -0.155 5.613 1.00 63.35 H new ATOM 0 HA HIS A 23 2.341 -2.507 6.049 1.00 64.24 H new ATOM 0 HB2 HIS A 23 1.381 -0.148 4.386 1.00 60.34 H new ATOM 0 HB3 HIS A 23 0.372 -1.300 5.238 1.00 60.34 H new ATOM 0 HD2 HIS A 23 0.145 -0.874 8.014 1.00 0.22 H new ATOM 0 HE1 HIS A 23 2.352 2.749 8.077 1.00 32.23 H new ATOM 0 HE2 HIS A 23 0.846 1.202 9.426 1.00 10.24 H new ATOM 378 N MET A 24 2.591 -1.885 2.801 1.00 21.11 N ATOM 379 CA MET A 24 2.553 -2.512 1.486 1.00 61.11 C ATOM 380 C MET A 24 3.417 -3.770 1.458 1.00 44.21 C ATOM 381 O MET A 24 2.936 -4.859 1.147 1.00 3.41 O ATOM 382 CB MET A 24 3.031 -1.529 0.415 1.00 72.12 C ATOM 383 CG MET A 24 2.264 -0.216 0.410 1.00 70.35 C ATOM 384 SD MET A 24 1.098 -0.098 -0.961 1.00 3.43 S ATOM 385 CE MET A 24 -0.364 -0.827 -0.225 1.00 5.11 C ATOM 0 H MET A 24 2.778 -0.882 2.785 1.00 21.11 H new ATOM 0 HA MET A 24 1.522 -2.795 1.276 1.00 61.11 H new ATOM 0 HB2 MET A 24 4.090 -1.321 0.570 1.00 72.12 H new ATOM 0 HB3 MET A 24 2.939 -1.998 -0.565 1.00 72.12 H new ATOM 0 HG2 MET A 24 1.724 -0.111 1.351 1.00 70.35 H new ATOM 0 HG3 MET A 24 2.970 0.613 0.354 1.00 70.35 H new ATOM 0 HE1 MET A 24 -0.725 -1.637 -0.858 1.00 5.11 H new ATOM 0 HE2 MET A 24 -0.118 -1.220 0.761 1.00 5.11 H new ATOM 0 HE3 MET A 24 -1.140 -0.068 -0.130 1.00 5.11 H new ATOM 395 N LYS A 25 4.695 -3.610 1.788 1.00 14.20 N ATOM 396 CA LYS A 25 5.626 -4.733 1.803 1.00 60.31 C ATOM 397 C LYS A 25 5.034 -5.921 2.556 1.00 52.34 C ATOM 398 O LYS A 25 5.044 -7.047 2.062 1.00 63.34 O ATOM 399 CB LYS A 25 6.951 -4.315 2.445 1.00 65.42 C ATOM 400 CG LYS A 25 7.663 -3.199 1.701 1.00 24.31 C ATOM 401 CD LYS A 25 8.582 -3.747 0.624 1.00 13.53 C ATOM 402 CE LYS A 25 8.890 -2.696 -0.433 1.00 54.35 C ATOM 403 NZ LYS A 25 9.971 -1.770 0.004 1.00 72.44 N ATOM 0 H LYS A 25 5.109 -2.715 2.048 1.00 14.20 H new ATOM 0 HA LYS A 25 5.809 -5.035 0.772 1.00 60.31 H new ATOM 0 HB2 LYS A 25 6.763 -3.995 3.470 1.00 65.42 H new ATOM 0 HB3 LYS A 25 7.609 -5.182 2.498 1.00 65.42 H new ATOM 0 HG2 LYS A 25 6.927 -2.534 1.249 1.00 24.31 H new ATOM 0 HG3 LYS A 25 8.242 -2.602 2.406 1.00 24.31 H new ATOM 0 HD2 LYS A 25 9.511 -4.092 1.078 1.00 13.53 H new ATOM 0 HD3 LYS A 25 8.117 -4.613 0.153 1.00 13.53 H new ATOM 0 HE2 LYS A 25 9.186 -3.188 -1.359 1.00 54.35 H new ATOM 0 HE3 LYS A 25 7.988 -2.124 -0.650 1.00 54.35 H new ATOM 0 HZ1 LYS A 25 10.151 -1.069 -0.743 1.00 72.44 H new ATOM 0 HZ2 LYS A 25 9.679 -1.281 0.874 1.00 72.44 H new ATOM 0 HZ3 LYS A 25 10.840 -2.312 0.187 1.00 72.44 H new ATOM 417 N ARG A 26 4.523 -5.659 3.753 1.00 23.13 N ATOM 418 CA ARG A 26 3.926 -6.706 4.574 1.00 63.42 C ATOM 419 C ARG A 26 2.950 -7.550 3.757 1.00 14.31 C ATOM 420 O ARG A 26 2.862 -8.763 3.938 1.00 53.44 O ATOM 421 CB ARG A 26 3.204 -6.095 5.775 1.00 14.33 C ATOM 422 CG ARG A 26 2.830 -7.109 6.844 1.00 73.11 C ATOM 423 CD ARG A 26 4.064 -7.709 7.498 1.00 22.55 C ATOM 424 NE ARG A 26 3.727 -8.512 8.670 1.00 62.24 N ATOM 425 CZ ARG A 26 4.620 -8.918 9.567 1.00 73.12 C ATOM 426 NH1 ARG A 26 5.898 -8.597 9.425 1.00 35.34 N ATOM 427 NH2 ARG A 26 4.235 -9.646 10.607 1.00 34.41 N ATOM 0 H ARG A 26 4.510 -4.731 4.177 1.00 23.13 H new ATOM 0 HA ARG A 26 4.728 -7.352 4.931 1.00 63.42 H new ATOM 0 HB2 ARG A 26 3.840 -5.330 6.219 1.00 14.33 H new ATOM 0 HB3 ARG A 26 2.299 -5.595 5.428 1.00 14.33 H new ATOM 0 HG2 ARG A 26 2.212 -6.629 7.603 1.00 73.11 H new ATOM 0 HG3 ARG A 26 2.230 -7.903 6.400 1.00 73.11 H new ATOM 0 HD2 ARG A 26 4.593 -8.329 6.774 1.00 22.55 H new ATOM 0 HD3 ARG A 26 4.744 -6.909 7.790 1.00 22.55 H new ATOM 0 HE ARG A 26 2.752 -8.776 8.808 1.00 62.24 H new ATOM 0 HH11 ARG A 26 6.198 -8.038 8.626 1.00 35.34 H new ATOM 0 HH12 ARG A 26 6.582 -8.909 10.114 1.00 35.34 H new ATOM 0 HH21 ARG A 26 3.252 -9.895 10.719 1.00 34.41 H new ATOM 0 HH22 ARG A 26 4.922 -9.957 11.294 1.00 34.41 H new ATOM 441 N ALA A 27 2.222 -6.897 2.857 1.00 61.54 N ATOM 442 CA ALA A 27 1.255 -7.586 2.012 1.00 23.14 C ATOM 443 C ALA A 27 1.912 -8.732 1.249 1.00 11.21 C ATOM 444 O ALA A 27 1.379 -9.840 1.194 1.00 43.25 O ATOM 445 CB ALA A 27 0.607 -6.606 1.044 1.00 44.11 C ATOM 0 H ALA A 27 2.284 -5.892 2.695 1.00 61.54 H new ATOM 0 HA ALA A 27 0.482 -8.008 2.655 1.00 23.14 H new ATOM 0 HB1 ALA A 27 -0.113 -7.134 0.419 1.00 44.11 H new ATOM 0 HB2 ALA A 27 0.095 -5.824 1.606 1.00 44.11 H new ATOM 0 HB3 ALA A 27 1.374 -6.157 0.413 1.00 44.11 H new ATOM 451 N THR A 28 3.071 -8.455 0.658 1.00 21.23 N ATOM 452 CA THR A 28 3.798 -9.462 -0.104 1.00 53.31 C ATOM 453 C THR A 28 4.221 -10.625 0.785 1.00 14.11 C ATOM 454 O THR A 28 4.469 -11.729 0.300 1.00 22.32 O ATOM 455 CB THR A 28 5.048 -8.862 -0.775 1.00 40.35 C ATOM 456 OG1 THR A 28 6.056 -8.602 0.209 1.00 45.43 O ATOM 457 CG2 THR A 28 4.706 -7.575 -1.509 1.00 32.55 C ATOM 0 H THR A 28 3.525 -7.542 0.693 1.00 21.23 H new ATOM 0 HA THR A 28 3.120 -9.827 -0.875 1.00 53.31 H new ATOM 0 HB THR A 28 5.425 -9.584 -1.499 1.00 40.35 H new ATOM 0 HG1 THR A 28 5.631 -8.336 1.051 1.00 45.43 H new ATOM 0 HG21 THR A 28 5.605 -7.171 -1.974 1.00 32.55 H new ATOM 0 HG22 THR A 28 3.961 -7.781 -2.278 1.00 32.55 H new ATOM 0 HG23 THR A 28 4.306 -6.848 -0.802 1.00 32.55 H new ATOM 465 N GLN A 29 4.298 -10.371 2.087 1.00 43.30 N ATOM 466 CA GLN A 29 4.692 -11.399 3.043 1.00 71.43 C ATOM 467 C GLN A 29 3.549 -12.377 3.291 1.00 64.02 C ATOM 468 O GLN A 29 3.742 -13.434 3.895 1.00 4.22 O ATOM 469 CB GLN A 29 5.127 -10.759 4.363 1.00 63.13 C ATOM 470 CG GLN A 29 6.109 -9.613 4.188 1.00 12.33 C ATOM 471 CD GLN A 29 7.349 -10.018 3.415 1.00 32.25 C ATOM 472 OE1 GLN A 29 7.824 -11.147 3.529 1.00 74.11 O ATOM 473 NE2 GLN A 29 7.878 -9.094 2.620 1.00 43.33 N ATOM 0 H GLN A 29 4.093 -9.463 2.504 1.00 43.30 H new ATOM 0 HA GLN A 29 5.533 -11.950 2.621 1.00 71.43 H new ATOM 0 HB2 GLN A 29 4.245 -10.393 4.888 1.00 63.13 H new ATOM 0 HB3 GLN A 29 5.581 -11.522 4.995 1.00 63.13 H new ATOM 0 HG2 GLN A 29 5.614 -8.792 3.669 1.00 12.33 H new ATOM 0 HG3 GLN A 29 6.403 -9.239 5.169 1.00 12.33 H new ATOM 0 HE21 GLN A 29 7.450 -8.170 2.557 1.00 43.33 H new ATOM 0 HE22 GLN A 29 8.712 -9.309 2.073 1.00 43.33 H new ATOM 482 N ILE A 30 2.359 -12.019 2.822 1.00 31.41 N ATOM 483 CA ILE A 30 1.184 -12.866 2.994 1.00 75.13 C ATOM 484 C ILE A 30 0.537 -13.184 1.649 1.00 21.43 C ATOM 485 O ILE A 30 -0.573 -12.742 1.347 1.00 65.33 O ATOM 486 CB ILE A 30 0.141 -12.203 3.910 1.00 74.45 C ATOM 487 CG1 ILE A 30 0.787 -11.779 5.231 1.00 34.54 C ATOM 488 CG2 ILE A 30 -1.022 -13.153 4.164 1.00 45.51 C ATOM 489 CD1 ILE A 30 -0.123 -10.948 6.109 1.00 34.23 C ATOM 0 H ILE A 30 2.182 -11.149 2.320 1.00 31.41 H new ATOM 0 HA ILE A 30 1.525 -13.791 3.459 1.00 75.13 H new ATOM 0 HB ILE A 30 -0.244 -11.313 3.413 1.00 74.45 H new ATOM 0 HG12 ILE A 30 1.093 -12.670 5.779 1.00 34.54 H new ATOM 0 HG13 ILE A 30 1.692 -11.210 5.018 1.00 34.54 H new ATOM 0 HG21 ILE A 30 -1.752 -12.670 4.814 1.00 45.51 H new ATOM 0 HG22 ILE A 30 -1.495 -13.411 3.216 1.00 45.51 H new ATOM 0 HG23 ILE A 30 -0.653 -14.059 4.644 1.00 45.51 H new ATOM 0 HD11 ILE A 30 0.400 -10.683 7.028 1.00 34.23 H new ATOM 0 HD12 ILE A 30 -0.409 -10.039 5.580 1.00 34.23 H new ATOM 0 HD13 ILE A 30 -1.017 -11.522 6.353 1.00 34.23 H new ATOM 501 N PRO A 31 1.242 -13.972 0.823 1.00 22.15 N ATOM 502 CA PRO A 31 0.754 -14.368 -0.500 1.00 70.42 C ATOM 503 C PRO A 31 -0.421 -15.340 -0.418 1.00 41.32 C ATOM 504 O PRO A 31 -0.929 -15.801 -1.440 1.00 53.30 O ATOM 505 CB PRO A 31 1.966 -15.051 -1.137 1.00 51.32 C ATOM 506 CG PRO A 31 2.776 -15.536 0.017 1.00 52.03 C ATOM 507 CD PRO A 31 2.568 -14.535 1.119 1.00 4.31 C ATOM 0 HA PRO A 31 0.381 -13.515 -1.067 1.00 70.42 H new ATOM 0 HB2 PRO A 31 1.662 -15.875 -1.782 1.00 51.32 H new ATOM 0 HB3 PRO A 31 2.534 -14.355 -1.755 1.00 51.32 H new ATOM 0 HG2 PRO A 31 2.456 -16.531 0.328 1.00 52.03 H new ATOM 0 HG3 PRO A 31 3.830 -15.609 -0.250 1.00 52.03 H new ATOM 0 HD2 PRO A 31 2.594 -15.007 2.101 1.00 4.31 H new ATOM 0 HD3 PRO A 31 3.341 -13.766 1.115 1.00 4.31 H new ATOM 515 N SER A 32 -0.846 -15.645 0.803 1.00 51.15 N ATOM 516 CA SER A 32 -1.956 -16.565 1.019 1.00 3.15 C ATOM 517 C SER A 32 -3.142 -16.197 0.133 1.00 31.51 C ATOM 518 O SER A 32 -3.807 -17.070 -0.429 1.00 64.23 O ATOM 519 CB SER A 32 -2.380 -16.551 2.490 1.00 33.32 C ATOM 520 OG SER A 32 -3.531 -15.746 2.681 1.00 2.11 O ATOM 0 H SER A 32 -0.438 -15.268 1.659 1.00 51.15 H new ATOM 0 HA SER A 32 -1.622 -17.569 0.755 1.00 3.15 H new ATOM 0 HB2 SER A 32 -2.585 -17.569 2.822 1.00 33.32 H new ATOM 0 HB3 SER A 32 -1.562 -16.174 3.104 1.00 33.32 H new ATOM 0 HG SER A 32 -3.783 -15.755 3.628 1.00 2.11 H new ATOM 526 N TYR A 33 -3.406 -14.902 0.012 1.00 53.22 N ATOM 527 CA TYR A 33 -4.514 -14.418 -0.803 1.00 51.44 C ATOM 528 C TYR A 33 -4.504 -15.076 -2.181 1.00 31.03 C ATOM 529 O TYR A 33 -5.545 -15.218 -2.821 1.00 10.11 O ATOM 530 CB TYR A 33 -4.439 -12.897 -0.953 1.00 4.41 C ATOM 531 CG TYR A 33 -3.163 -12.414 -1.599 1.00 52.31 C ATOM 532 CD1 TYR A 33 -2.965 -12.534 -2.969 1.00 62.43 C ATOM 533 CD2 TYR A 33 -2.149 -11.837 -0.840 1.00 31.05 C ATOM 534 CE1 TYR A 33 -1.800 -12.094 -3.566 1.00 44.13 C ATOM 535 CE2 TYR A 33 -0.982 -11.393 -1.427 1.00 74.24 C ATOM 536 CZ TYR A 33 -0.811 -11.523 -2.791 1.00 13.21 C ATOM 537 OH TYR A 33 0.353 -11.085 -3.379 1.00 4.32 O ATOM 0 H TYR A 33 -2.867 -14.166 0.469 1.00 53.22 H new ATOM 0 HA TYR A 33 -5.444 -14.682 -0.299 1.00 51.44 H new ATOM 0 HB2 TYR A 33 -5.288 -12.557 -1.546 1.00 4.41 H new ATOM 0 HB3 TYR A 33 -4.534 -12.438 0.031 1.00 4.41 H new ATOM 0 HD1 TYR A 33 -3.737 -12.980 -3.579 1.00 62.43 H new ATOM 0 HD2 TYR A 33 -2.278 -11.735 0.227 1.00 31.05 H new ATOM 0 HE1 TYR A 33 -1.664 -12.196 -4.632 1.00 44.13 H new ATOM 0 HE2 TYR A 33 -0.206 -10.946 -0.823 1.00 74.24 H new ATOM 0 HH TYR A 33 0.944 -10.708 -2.694 1.00 4.32 H new ATOM 547 N LYS A 34 -3.319 -15.477 -2.628 1.00 55.32 N ATOM 548 CA LYS A 34 -3.171 -16.121 -3.928 1.00 74.05 C ATOM 549 C LYS A 34 -4.173 -17.260 -4.088 1.00 64.22 C ATOM 550 O LYS A 34 -4.612 -17.564 -5.198 1.00 4.41 O ATOM 551 CB LYS A 34 -1.746 -16.655 -4.096 1.00 51.41 C ATOM 552 CG LYS A 34 -0.718 -15.568 -4.354 1.00 51.31 C ATOM 553 CD LYS A 34 -0.771 -15.079 -5.793 1.00 44.12 C ATOM 554 CE LYS A 34 0.031 -15.982 -6.719 1.00 21.31 C ATOM 555 NZ LYS A 34 1.481 -15.652 -6.696 1.00 43.44 N ATOM 0 H LYS A 34 -2.447 -15.368 -2.110 1.00 55.32 H new ATOM 0 HA LYS A 34 -3.367 -15.376 -4.699 1.00 74.05 H new ATOM 0 HB2 LYS A 34 -1.464 -17.205 -3.198 1.00 51.41 H new ATOM 0 HB3 LYS A 34 -1.728 -17.365 -4.923 1.00 51.41 H new ATOM 0 HG2 LYS A 34 -0.894 -14.731 -3.678 1.00 51.31 H new ATOM 0 HG3 LYS A 34 0.279 -15.950 -4.135 1.00 51.31 H new ATOM 0 HD2 LYS A 34 -1.808 -15.042 -6.128 1.00 44.12 H new ATOM 0 HD3 LYS A 34 -0.382 -14.062 -5.847 1.00 44.12 H new ATOM 0 HE2 LYS A 34 -0.109 -17.022 -6.423 1.00 21.31 H new ATOM 0 HE3 LYS A 34 -0.347 -15.886 -7.737 1.00 21.31 H new ATOM 0 HZ1 LYS A 34 1.992 -16.289 -7.340 1.00 43.44 H new ATOM 0 HZ2 LYS A 34 1.618 -14.668 -7.002 1.00 43.44 H new ATOM 0 HZ3 LYS A 34 1.848 -15.768 -5.730 1.00 43.44 H new ATOM 569 N LYS A 35 -4.532 -17.887 -2.972 1.00 32.22 N ATOM 570 CA LYS A 35 -5.485 -18.990 -2.987 1.00 22.21 C ATOM 571 C LYS A 35 -6.920 -18.471 -2.992 1.00 40.41 C ATOM 572 O LYS A 35 -7.809 -19.080 -3.589 1.00 23.43 O ATOM 573 CB LYS A 35 -5.265 -19.897 -1.774 1.00 72.44 C ATOM 574 CG LYS A 35 -5.801 -19.321 -0.477 1.00 62.21 C ATOM 575 CD LYS A 35 -4.985 -19.781 0.719 1.00 64.15 C ATOM 576 CE LYS A 35 -5.738 -19.570 2.024 1.00 73.22 C ATOM 577 NZ LYS A 35 -5.209 -20.434 3.114 1.00 24.42 N ATOM 0 H LYS A 35 -4.177 -17.649 -2.046 1.00 32.22 H new ATOM 0 HA LYS A 35 -5.322 -19.565 -3.899 1.00 22.21 H new ATOM 0 HB2 LYS A 35 -5.743 -20.859 -1.959 1.00 72.44 H new ATOM 0 HB3 LYS A 35 -4.198 -20.088 -1.663 1.00 72.44 H new ATOM 0 HG2 LYS A 35 -5.789 -18.232 -0.529 1.00 62.21 H new ATOM 0 HG3 LYS A 35 -6.840 -19.622 -0.347 1.00 62.21 H new ATOM 0 HD2 LYS A 35 -4.738 -20.837 0.607 1.00 64.15 H new ATOM 0 HD3 LYS A 35 -4.043 -19.234 0.749 1.00 64.15 H new ATOM 0 HE2 LYS A 35 -5.664 -18.524 2.321 1.00 73.22 H new ATOM 0 HE3 LYS A 35 -6.796 -19.784 1.872 1.00 73.22 H new ATOM 0 HZ1 LYS A 35 -5.748 -20.261 3.987 1.00 24.42 H new ATOM 0 HZ2 LYS A 35 -5.303 -21.433 2.841 1.00 24.42 H new ATOM 0 HZ3 LYS A 35 -4.206 -20.212 3.277 1.00 24.42 H new