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 33 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 34 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0721) USER MOD Single : A 18 ASN : amide:sc= -0.0287 X(o=-0.029,f=-0.23) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.0634 K(o=-0.063,f=-2.4) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.0373 USER MOD Single : A 29 GLN : amide:sc= -1.47 K(o=-1.5,f=-2.2) USER MOD Single : A 32 SER OG : rot 180:sc= -0.0675 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 222 N GLY A 14 6.963 13.589 4.028 1.00 3.31 N ATOM 223 CA GLY A 14 7.646 12.464 3.417 1.00 65.52 C ATOM 224 C GLY A 14 7.544 11.202 4.252 1.00 4.42 C ATOM 225 O GLY A 14 7.443 10.100 3.716 1.00 54.34 O ATOM 0 HA2 GLY A 14 7.223 12.278 2.430 1.00 65.52 H new ATOM 0 HA3 GLY A 14 8.696 12.716 3.271 1.00 65.52 H new ATOM 229 N VAL A 15 7.571 11.364 5.572 1.00 13.34 N ATOM 230 CA VAL A 15 7.482 10.227 6.483 1.00 3.44 C ATOM 231 C VAL A 15 6.337 9.301 6.094 1.00 71.35 C ATOM 232 O VAL A 15 6.456 8.078 6.185 1.00 30.02 O ATOM 233 CB VAL A 15 7.283 10.691 7.938 1.00 10.34 C ATOM 234 CG1 VAL A 15 7.273 9.498 8.881 1.00 54.21 C ATOM 235 CG2 VAL A 15 8.363 11.687 8.333 1.00 4.04 C ATOM 0 H VAL A 15 7.654 12.270 6.034 1.00 13.34 H new ATOM 0 HA VAL A 15 8.424 9.684 6.408 1.00 3.44 H new ATOM 0 HB VAL A 15 6.317 11.191 8.013 1.00 10.34 H new ATOM 0 HG11 VAL A 15 7.131 9.845 9.905 1.00 54.21 H new ATOM 0 HG12 VAL A 15 6.459 8.826 8.609 1.00 54.21 H new ATOM 0 HG13 VAL A 15 8.222 8.967 8.806 1.00 54.21 H new ATOM 0 HG21 VAL A 15 8.206 12.004 9.364 1.00 4.04 H new ATOM 0 HG22 VAL A 15 9.342 11.217 8.243 1.00 4.04 H new ATOM 0 HG23 VAL A 15 8.315 12.555 7.676 1.00 4.04 H new ATOM 245 N LEU A 16 5.227 9.889 5.662 1.00 11.23 N ATOM 246 CA LEU A 16 4.058 9.116 5.258 1.00 41.53 C ATOM 247 C LEU A 16 4.454 7.985 4.313 1.00 22.00 C ATOM 248 O LEU A 16 4.150 6.818 4.564 1.00 31.23 O ATOM 249 CB LEU A 16 3.030 10.023 4.581 1.00 60.40 C ATOM 250 CG LEU A 16 1.679 9.383 4.256 1.00 35.43 C ATOM 251 CD1 LEU A 16 1.022 8.858 5.521 1.00 23.43 C ATOM 252 CD2 LEU A 16 0.771 10.383 3.554 1.00 13.12 C ATOM 0 H LEU A 16 5.112 10.899 5.582 1.00 11.23 H new ATOM 0 HA LEU A 16 3.615 8.680 6.153 1.00 41.53 H new ATOM 0 HB2 LEU A 16 2.855 10.885 5.225 1.00 60.40 H new ATOM 0 HB3 LEU A 16 3.463 10.400 3.654 1.00 60.40 H new ATOM 0 HG LEU A 16 1.847 8.542 3.583 1.00 35.43 H new ATOM 0 HD11 LEU A 16 0.062 8.406 5.272 1.00 23.43 H new ATOM 0 HD12 LEU A 16 1.667 8.110 5.982 1.00 23.43 H new ATOM 0 HD13 LEU A 16 0.865 9.681 6.218 1.00 23.43 H new ATOM 0 HD21 LEU A 16 -0.186 9.911 3.330 1.00 13.12 H new ATOM 0 HD22 LEU A 16 0.608 11.244 4.202 1.00 13.12 H new ATOM 0 HD23 LEU A 16 1.240 10.711 2.626 1.00 13.12 H new ATOM 264 N VAL A 17 5.135 8.338 3.227 1.00 23.41 N ATOM 265 CA VAL A 17 5.574 7.352 2.247 1.00 52.14 C ATOM 266 C VAL A 17 6.254 6.167 2.926 1.00 31.31 C ATOM 267 O VAL A 17 5.887 5.014 2.700 1.00 14.41 O ATOM 268 CB VAL A 17 6.547 7.970 1.227 1.00 55.52 C ATOM 269 CG1 VAL A 17 6.942 6.945 0.175 1.00 4.15 C ATOM 270 CG2 VAL A 17 5.927 9.199 0.580 1.00 11.52 C ATOM 0 H VAL A 17 5.394 9.299 3.004 1.00 23.41 H new ATOM 0 HA VAL A 17 4.682 7.006 1.725 1.00 52.14 H new ATOM 0 HB VAL A 17 7.450 8.280 1.753 1.00 55.52 H new ATOM 0 HG11 VAL A 17 7.630 7.401 -0.537 1.00 4.15 H new ATOM 0 HG12 VAL A 17 7.428 6.097 0.658 1.00 4.15 H new ATOM 0 HG13 VAL A 17 6.051 6.601 -0.351 1.00 4.15 H new ATOM 0 HG21 VAL A 17 6.628 9.624 -0.139 1.00 11.52 H new ATOM 0 HG22 VAL A 17 5.008 8.916 0.067 1.00 11.52 H new ATOM 0 HG23 VAL A 17 5.701 9.939 1.348 1.00 11.52 H new ATOM 280 N ASN A 18 7.246 6.459 3.762 1.00 33.04 N ATOM 281 CA ASN A 18 7.977 5.420 4.474 1.00 64.53 C ATOM 282 C ASN A 18 7.016 4.427 5.126 1.00 72.21 C ATOM 283 O ASN A 18 7.074 3.226 4.861 1.00 3.23 O ATOM 284 CB ASN A 18 8.884 6.040 5.538 1.00 14.45 C ATOM 285 CG ASN A 18 10.325 5.586 5.405 1.00 34.30 C ATOM 286 OD1 ASN A 18 10.597 4.420 5.122 1.00 42.34 O ATOM 287 ND2 ASN A 18 11.257 6.512 5.609 1.00 62.44 N ATOM 0 H ASN A 18 7.561 7.408 3.962 1.00 33.04 H new ATOM 0 HA ASN A 18 8.591 4.884 3.750 1.00 64.53 H new ATOM 0 HB2 ASN A 18 8.840 7.126 5.461 1.00 14.45 H new ATOM 0 HB3 ASN A 18 8.512 5.775 6.528 1.00 14.45 H new ATOM 0 HD21 ASN A 18 12.244 6.267 5.533 1.00 62.44 H new ATOM 0 HD22 ASN A 18 10.985 7.467 5.842 1.00 62.44 H new ATOM 294 N GLU A 19 6.134 4.940 5.978 1.00 34.15 N ATOM 295 CA GLU A 19 5.161 4.101 6.666 1.00 62.22 C ATOM 296 C GLU A 19 4.461 3.161 5.687 1.00 61.01 C ATOM 297 O GLU A 19 4.396 1.953 5.910 1.00 32.32 O ATOM 298 CB GLU A 19 4.126 4.966 7.387 1.00 24.00 C ATOM 299 CG GLU A 19 4.705 5.785 8.528 1.00 63.12 C ATOM 300 CD GLU A 19 4.755 5.016 9.833 1.00 63.51 C ATOM 301 OE1 GLU A 19 5.327 3.907 9.848 1.00 55.35 O ATOM 302 OE2 GLU A 19 4.219 5.523 10.842 1.00 14.34 O ATOM 0 H GLU A 19 6.074 5.932 6.208 1.00 34.15 H new ATOM 0 HA GLU A 19 5.696 3.499 7.401 1.00 62.22 H new ATOM 0 HB2 GLU A 19 3.663 5.640 6.666 1.00 24.00 H new ATOM 0 HB3 GLU A 19 3.336 4.324 7.776 1.00 24.00 H new ATOM 0 HG2 GLU A 19 5.711 6.109 8.263 1.00 63.12 H new ATOM 0 HG3 GLU A 19 4.106 6.685 8.664 1.00 63.12 H new ATOM 309 N ILE A 20 3.942 3.729 4.603 1.00 50.42 N ATOM 310 CA ILE A 20 3.249 2.943 3.590 1.00 55.03 C ATOM 311 C ILE A 20 4.060 1.713 3.196 1.00 52.12 C ATOM 312 O ILE A 20 3.530 0.607 3.108 1.00 23.10 O ATOM 313 CB ILE A 20 2.960 3.779 2.329 1.00 12.34 C ATOM 314 CG1 ILE A 20 2.088 4.987 2.679 1.00 42.05 C ATOM 315 CG2 ILE A 20 2.287 2.923 1.267 1.00 33.43 C ATOM 316 CD1 ILE A 20 0.712 4.611 3.183 1.00 33.43 C ATOM 0 H ILE A 20 3.988 4.728 4.404 1.00 50.42 H new ATOM 0 HA ILE A 20 2.304 2.625 4.030 1.00 55.03 H new ATOM 0 HB ILE A 20 3.906 4.142 1.928 1.00 12.34 H new ATOM 0 HG12 ILE A 20 2.594 5.583 3.438 1.00 42.05 H new ATOM 0 HG13 ILE A 20 1.983 5.618 1.796 1.00 42.05 H new ATOM 0 HG21 ILE A 20 2.090 3.529 0.383 1.00 33.43 H new ATOM 0 HG22 ILE A 20 2.942 2.093 1.000 1.00 33.43 H new ATOM 0 HG23 ILE A 20 1.347 2.533 1.656 1.00 33.43 H new ATOM 0 HD11 ILE A 20 0.149 5.516 3.412 1.00 33.43 H new ATOM 0 HD12 ILE A 20 0.187 4.041 2.417 1.00 33.43 H new ATOM 0 HD13 ILE A 20 0.808 4.005 4.084 1.00 33.43 H new ATOM 328 N LEU A 21 5.354 1.916 2.960 1.00 62.41 N ATOM 329 CA LEU A 21 6.241 0.824 2.578 1.00 73.25 C ATOM 330 C LEU A 21 6.058 -0.375 3.503 1.00 75.54 C ATOM 331 O LEU A 21 5.880 -1.504 3.044 1.00 50.31 O ATOM 332 CB LEU A 21 7.697 1.289 2.608 1.00 43.10 C ATOM 333 CG LEU A 21 7.987 2.632 1.937 1.00 40.52 C ATOM 334 CD1 LEU A 21 9.484 2.892 1.887 1.00 51.05 C ATOM 335 CD2 LEU A 21 7.389 2.670 0.538 1.00 62.14 C ATOM 0 H LEU A 21 5.810 2.826 3.027 1.00 62.41 H new ATOM 0 HA LEU A 21 5.985 0.519 1.563 1.00 73.25 H new ATOM 0 HB2 LEU A 21 8.017 1.349 3.648 1.00 43.10 H new ATOM 0 HB3 LEU A 21 8.311 0.526 2.129 1.00 43.10 H new ATOM 0 HG LEU A 21 7.523 3.420 2.530 1.00 40.52 H new ATOM 0 HD11 LEU A 21 9.671 3.852 1.406 1.00 51.05 H new ATOM 0 HD12 LEU A 21 9.884 2.910 2.901 1.00 51.05 H new ATOM 0 HD13 LEU A 21 9.972 2.100 1.318 1.00 51.05 H new ATOM 0 HD21 LEU A 21 7.605 3.633 0.076 1.00 62.14 H new ATOM 0 HD22 LEU A 21 7.823 1.873 -0.065 1.00 62.14 H new ATOM 0 HD23 LEU A 21 6.310 2.532 0.600 1.00 62.14 H new ATOM 347 N ASN A 22 6.104 -0.123 4.805 1.00 65.32 N ATOM 348 CA ASN A 22 5.943 -1.183 5.796 1.00 33.55 C ATOM 349 C ASN A 22 4.725 -2.044 5.475 1.00 62.54 C ATOM 350 O ASN A 22 4.844 -3.256 5.279 1.00 4.21 O ATOM 351 CB ASN A 22 5.801 -0.583 7.196 1.00 11.11 C ATOM 352 CG ASN A 22 7.012 -0.859 8.068 1.00 23.35 C ATOM 353 OD1 ASN A 22 7.004 -1.780 8.884 1.00 45.40 O ATOM 354 ND2 ASN A 22 8.057 -0.059 7.897 1.00 43.33 N ATOM 0 H ASN A 22 6.251 0.805 5.201 1.00 65.32 H new ATOM 0 HA ASN A 22 6.832 -1.813 5.766 1.00 33.55 H new ATOM 0 HB2 ASN A 22 5.653 0.494 7.114 1.00 11.11 H new ATOM 0 HB3 ASN A 22 4.911 -0.991 7.675 1.00 11.11 H new ATOM 0 HD21 ASN A 22 8.900 -0.195 8.455 1.00 43.33 H new ATOM 0 HD22 ASN A 22 8.017 0.692 7.208 1.00 43.33 H new ATOM 361 N HIS A 23 3.557 -1.415 5.421 1.00 14.54 N ATOM 362 CA HIS A 23 2.319 -2.126 5.122 1.00 21.45 C ATOM 363 C HIS A 23 2.475 -2.995 3.879 1.00 54.42 C ATOM 364 O HIS A 23 2.281 -4.210 3.930 1.00 54.31 O ATOM 365 CB HIS A 23 1.173 -1.133 4.923 1.00 1.11 C ATOM 366 CG HIS A 23 1.001 -0.178 6.063 1.00 23.01 C ATOM 367 ND1 HIS A 23 1.664 1.028 6.142 1.00 75.11 N ATOM 368 CD2 HIS A 23 0.232 -0.257 7.176 1.00 53.43 C ATOM 369 CE1 HIS A 23 1.313 1.649 7.254 1.00 14.31 C ATOM 370 NE2 HIS A 23 0.445 0.891 7.900 1.00 73.24 N ATOM 0 H HIS A 23 3.441 -0.414 5.580 1.00 14.54 H new ATOM 0 HA HIS A 23 2.089 -2.774 5.968 1.00 21.45 H new ATOM 0 HB2 HIS A 23 1.350 -0.566 4.009 1.00 1.11 H new ATOM 0 HB3 HIS A 23 0.245 -1.686 4.781 1.00 1.11 H new ATOM 0 HD2 HIS A 23 -0.426 -1.071 7.444 1.00 53.43 H new ATOM 0 HE1 HIS A 23 1.674 2.613 7.580 1.00 14.31 H new ATOM 0 HE2 HIS A 23 0.005 1.121 8.791 1.00 73.24 H new ATOM 378 N MET A 24 2.831 -2.365 2.763 1.00 64.33 N ATOM 379 CA MET A 24 3.015 -3.082 1.507 1.00 60.24 C ATOM 380 C MET A 24 3.897 -4.310 1.708 1.00 41.44 C ATOM 381 O MET A 24 3.494 -5.434 1.405 1.00 50.31 O ATOM 382 CB MET A 24 3.635 -2.160 0.456 1.00 74.31 C ATOM 383 CG MET A 24 2.856 -0.874 0.239 1.00 22.50 C ATOM 384 SD MET A 24 1.934 -0.869 -1.311 1.00 54.42 S ATOM 385 CE MET A 24 0.312 -0.375 -0.739 1.00 33.35 C ATOM 0 H MET A 24 2.997 -1.360 2.704 1.00 64.33 H new ATOM 0 HA MET A 24 2.037 -3.412 1.158 1.00 60.24 H new ATOM 0 HB2 MET A 24 4.653 -1.912 0.758 1.00 74.31 H new ATOM 0 HB3 MET A 24 3.705 -2.697 -0.490 1.00 74.31 H new ATOM 0 HG2 MET A 24 2.164 -0.729 1.069 1.00 22.50 H new ATOM 0 HG3 MET A 24 3.546 -0.030 0.249 1.00 22.50 H new ATOM 0 HE1 MET A 24 -0.373 -0.326 -1.585 1.00 33.35 H new ATOM 0 HE2 MET A 24 -0.056 -1.103 -0.016 1.00 33.35 H new ATOM 0 HE3 MET A 24 0.376 0.605 -0.267 1.00 33.35 H new ATOM 395 N LYS A 25 5.106 -4.090 2.217 1.00 21.44 N ATOM 396 CA LYS A 25 6.045 -5.178 2.458 1.00 64.24 C ATOM 397 C LYS A 25 5.366 -6.327 3.196 1.00 74.23 C ATOM 398 O LYS A 25 5.423 -7.477 2.757 1.00 23.41 O ATOM 399 CB LYS A 25 7.242 -4.674 3.268 1.00 44.14 C ATOM 400 CG LYS A 25 8.064 -3.620 2.546 1.00 65.22 C ATOM 401 CD LYS A 25 9.058 -4.250 1.586 1.00 14.51 C ATOM 402 CE LYS A 25 10.020 -3.214 1.024 1.00 75.23 C ATOM 403 NZ LYS A 25 11.227 -3.848 0.421 1.00 2.30 N ATOM 0 H LYS A 25 5.457 -3.167 2.470 1.00 21.44 H new ATOM 0 HA LYS A 25 6.395 -5.545 1.493 1.00 64.24 H new ATOM 0 HB2 LYS A 25 6.884 -4.261 4.211 1.00 44.14 H new ATOM 0 HB3 LYS A 25 7.885 -5.519 3.514 1.00 44.14 H new ATOM 0 HG2 LYS A 25 7.400 -2.952 1.997 1.00 65.22 H new ATOM 0 HG3 LYS A 25 8.597 -3.010 3.275 1.00 65.22 H new ATOM 0 HD2 LYS A 25 9.620 -5.029 2.101 1.00 14.51 H new ATOM 0 HD3 LYS A 25 8.521 -4.732 0.769 1.00 14.51 H new ATOM 0 HE2 LYS A 25 9.509 -2.615 0.270 1.00 75.23 H new ATOM 0 HE3 LYS A 25 10.326 -2.533 1.819 1.00 75.23 H new ATOM 0 HZ1 LYS A 25 11.858 -3.110 0.049 1.00 2.30 H new ATOM 0 HZ2 LYS A 25 11.729 -4.399 1.146 1.00 2.30 H new ATOM 0 HZ3 LYS A 25 10.938 -4.478 -0.354 1.00 2.30 H new ATOM 417 N ARG A 26 4.726 -6.012 4.316 1.00 1.24 N ATOM 418 CA ARG A 26 4.037 -7.020 5.113 1.00 11.34 C ATOM 419 C ARG A 26 3.152 -7.898 4.233 1.00 41.45 C ATOM 420 O ARG A 26 3.089 -9.113 4.416 1.00 25.44 O ATOM 421 CB ARG A 26 3.192 -6.351 6.199 1.00 65.31 C ATOM 422 CG ARG A 26 2.376 -7.332 7.025 1.00 21.32 C ATOM 423 CD ARG A 26 1.528 -6.616 8.065 1.00 0.13 C ATOM 424 NE ARG A 26 2.287 -6.312 9.276 1.00 42.11 N ATOM 425 CZ ARG A 26 1.776 -5.670 10.321 1.00 41.10 C ATOM 426 NH1 ARG A 26 0.513 -5.269 10.304 1.00 13.35 N ATOM 427 NH2 ARG A 26 2.529 -5.432 11.385 1.00 44.54 N ATOM 0 H ARG A 26 4.670 -5.066 4.693 1.00 1.24 H new ATOM 0 HA ARG A 26 4.790 -7.651 5.585 1.00 11.34 H new ATOM 0 HB2 ARG A 26 3.848 -5.788 6.863 1.00 65.31 H new ATOM 0 HB3 ARG A 26 2.518 -5.633 5.732 1.00 65.31 H new ATOM 0 HG2 ARG A 26 1.731 -7.915 6.367 1.00 21.32 H new ATOM 0 HG3 ARG A 26 3.045 -8.036 7.521 1.00 21.32 H new ATOM 0 HD2 ARG A 26 1.138 -5.691 7.640 1.00 0.13 H new ATOM 0 HD3 ARG A 26 0.669 -7.236 8.322 1.00 0.13 H new ATOM 0 HE ARG A 26 3.262 -6.609 9.322 1.00 42.11 H new ATOM 0 HH11 ARG A 26 -0.070 -5.453 9.487 1.00 13.35 H new ATOM 0 HH12 ARG A 26 0.123 -4.776 11.108 1.00 13.35 H new ATOM 0 HH21 ARG A 26 3.501 -5.742 11.402 1.00 44.54 H new ATOM 0 HH22 ARG A 26 2.137 -4.939 12.187 1.00 44.54 H new ATOM 441 N ALA A 27 2.471 -7.274 3.277 1.00 1.51 N ATOM 442 CA ALA A 27 1.591 -7.998 2.369 1.00 52.21 C ATOM 443 C ALA A 27 2.373 -9.015 1.543 1.00 40.11 C ATOM 444 O ALA A 27 1.913 -10.136 1.322 1.00 61.51 O ATOM 445 CB ALA A 27 0.860 -7.026 1.456 1.00 24.44 C ATOM 0 H ALA A 27 2.512 -6.268 3.112 1.00 1.51 H new ATOM 0 HA ALA A 27 0.858 -8.539 2.967 1.00 52.21 H new ATOM 0 HB1 ALA A 27 0.206 -7.581 0.783 1.00 24.44 H new ATOM 0 HB2 ALA A 27 0.264 -6.340 2.058 1.00 24.44 H new ATOM 0 HB3 ALA A 27 1.585 -6.460 0.872 1.00 24.44 H new ATOM 451 N THR A 28 3.558 -8.618 1.090 1.00 20.32 N ATOM 452 CA THR A 28 4.401 -9.494 0.288 1.00 51.13 C ATOM 453 C THR A 28 4.901 -10.678 1.107 1.00 2.34 C ATOM 454 O THR A 28 5.268 -11.714 0.557 1.00 73.35 O ATOM 455 CB THR A 28 5.611 -8.734 -0.288 1.00 41.32 C ATOM 456 OG1 THR A 28 5.285 -7.352 -0.462 1.00 13.21 O ATOM 457 CG2 THR A 28 6.042 -9.333 -1.620 1.00 33.11 C ATOM 0 H THR A 28 3.955 -7.695 1.265 1.00 20.32 H new ATOM 0 HA THR A 28 3.786 -9.860 -0.534 1.00 51.13 H new ATOM 0 HB THR A 28 6.438 -8.824 0.417 1.00 41.32 H new ATOM 0 HG1 THR A 28 6.060 -6.876 -0.827 1.00 13.21 H new ATOM 0 HG21 THR A 28 6.898 -8.780 -2.008 1.00 33.11 H new ATOM 0 HG22 THR A 28 6.319 -10.377 -1.477 1.00 33.11 H new ATOM 0 HG23 THR A 28 5.218 -9.271 -2.331 1.00 33.11 H new ATOM 465 N GLN A 29 4.912 -10.517 2.426 1.00 31.31 N ATOM 466 CA GLN A 29 5.366 -11.574 3.321 1.00 4.51 C ATOM 467 C GLN A 29 4.296 -12.648 3.483 1.00 24.22 C ATOM 468 O GLN A 29 4.559 -13.723 4.022 1.00 50.21 O ATOM 469 CB GLN A 29 5.732 -10.992 4.687 1.00 4.31 C ATOM 470 CG GLN A 29 7.171 -10.510 4.778 1.00 44.43 C ATOM 471 CD GLN A 29 7.462 -9.357 3.835 1.00 31.11 C ATOM 472 OE1 GLN A 29 7.486 -8.197 4.244 1.00 50.44 O ATOM 473 NE2 GLN A 29 7.683 -9.674 2.564 1.00 43.13 N ATOM 0 H GLN A 29 4.612 -9.664 2.898 1.00 31.31 H new ATOM 0 HA GLN A 29 6.251 -12.033 2.880 1.00 4.51 H new ATOM 0 HB2 GLN A 29 5.064 -10.160 4.909 1.00 4.31 H new ATOM 0 HB3 GLN A 29 5.562 -11.749 5.452 1.00 4.31 H new ATOM 0 HG2 GLN A 29 7.382 -10.199 5.801 1.00 44.43 H new ATOM 0 HG3 GLN A 29 7.843 -11.338 4.551 1.00 44.43 H new ATOM 0 HE21 GLN A 29 7.653 -10.650 2.269 1.00 43.13 H new ATOM 0 HE22 GLN A 29 7.883 -8.941 1.883 1.00 43.13 H new ATOM 482 N ILE A 30 3.088 -12.348 3.015 1.00 42.13 N ATOM 483 CA ILE A 30 1.979 -13.289 3.109 1.00 74.50 C ATOM 484 C ILE A 30 1.151 -13.290 1.828 1.00 53.32 C ATOM 485 O ILE A 30 -0.003 -12.861 1.805 1.00 60.50 O ATOM 486 CB ILE A 30 1.061 -12.960 4.300 1.00 72.31 C ATOM 487 CG1 ILE A 30 1.879 -12.847 5.587 1.00 54.22 C ATOM 488 CG2 ILE A 30 -0.020 -14.022 4.444 1.00 45.33 C ATOM 489 CD1 ILE A 30 2.241 -11.423 5.950 1.00 73.05 C ATOM 0 H ILE A 30 2.853 -11.462 2.568 1.00 42.13 H new ATOM 0 HA ILE A 30 2.414 -14.277 3.259 1.00 74.50 H new ATOM 0 HB ILE A 30 0.578 -12.001 4.114 1.00 72.31 H new ATOM 0 HG12 ILE A 30 1.314 -13.290 6.407 1.00 54.22 H new ATOM 0 HG13 ILE A 30 2.794 -13.430 5.479 1.00 54.22 H new ATOM 0 HG21 ILE A 30 -0.661 -13.776 5.290 1.00 45.33 H new ATOM 0 HG22 ILE A 30 -0.618 -14.058 3.534 1.00 45.33 H new ATOM 0 HG23 ILE A 30 0.445 -14.994 4.611 1.00 45.33 H new ATOM 0 HD11 ILE A 30 2.820 -11.419 6.873 1.00 73.05 H new ATOM 0 HD12 ILE A 30 2.833 -10.982 5.148 1.00 73.05 H new ATOM 0 HD13 ILE A 30 1.330 -10.841 6.091 1.00 73.05 H new ATOM 501 N PRO A 31 1.752 -13.784 0.736 1.00 62.32 N ATOM 502 CA PRO A 31 1.087 -13.856 -0.570 1.00 52.34 C ATOM 503 C PRO A 31 -0.030 -14.894 -0.594 1.00 73.24 C ATOM 504 O PRO A 31 -0.667 -15.110 -1.626 1.00 75.34 O ATOM 505 CB PRO A 31 2.215 -14.262 -1.521 1.00 64.24 C ATOM 506 CG PRO A 31 3.199 -14.975 -0.658 1.00 42.12 C ATOM 507 CD PRO A 31 3.127 -14.313 0.690 1.00 62.40 C ATOM 0 HA PRO A 31 0.606 -12.914 -0.835 1.00 52.34 H new ATOM 0 HB2 PRO A 31 1.847 -14.907 -2.319 1.00 64.24 H new ATOM 0 HB3 PRO A 31 2.664 -13.391 -1.997 1.00 64.24 H new ATOM 0 HG2 PRO A 31 2.957 -16.035 -0.585 1.00 42.12 H new ATOM 0 HG3 PRO A 31 4.204 -14.905 -1.073 1.00 42.12 H new ATOM 0 HD2 PRO A 31 3.312 -15.022 1.497 1.00 62.40 H new ATOM 0 HD3 PRO A 31 3.867 -13.519 0.788 1.00 62.40 H new ATOM 515 N SER A 32 -0.264 -15.532 0.548 1.00 53.12 N ATOM 516 CA SER A 32 -1.304 -16.549 0.655 1.00 51.41 C ATOM 517 C SER A 32 -2.614 -16.052 0.054 1.00 34.03 C ATOM 518 O SER A 32 -3.316 -16.795 -0.636 1.00 61.34 O ATOM 519 CB SER A 32 -1.516 -16.938 2.119 1.00 22.40 C ATOM 520 OG SER A 32 -2.596 -16.219 2.686 1.00 22.44 O ATOM 0 H SER A 32 0.252 -15.363 1.412 1.00 53.12 H new ATOM 0 HA SER A 32 -0.979 -17.427 0.096 1.00 51.41 H new ATOM 0 HB2 SER A 32 -1.710 -18.008 2.190 1.00 22.40 H new ATOM 0 HB3 SER A 32 -0.606 -16.741 2.686 1.00 22.40 H new ATOM 0 HG SER A 32 -2.712 -16.487 3.622 1.00 22.44 H new ATOM 526 N TYR A 33 -2.939 -14.792 0.319 1.00 33.33 N ATOM 527 CA TYR A 33 -4.168 -14.196 -0.195 1.00 4.33 C ATOM 528 C TYR A 33 -4.323 -14.468 -1.687 1.00 4.54 C ATOM 529 O TYR A 33 -5.439 -14.546 -2.202 1.00 34.15 O ATOM 530 CB TYR A 33 -4.173 -12.688 0.063 1.00 43.10 C ATOM 531 CG TYR A 33 -3.021 -11.958 -0.589 1.00 73.20 C ATOM 532 CD1 TYR A 33 -3.031 -11.681 -1.952 1.00 65.12 C ATOM 533 CD2 TYR A 33 -1.922 -11.545 0.154 1.00 1.10 C ATOM 534 CE1 TYR A 33 -1.981 -11.016 -2.553 1.00 72.24 C ATOM 535 CE2 TYR A 33 -0.868 -10.878 -0.439 1.00 0.05 C ATOM 536 CZ TYR A 33 -0.903 -10.616 -1.793 1.00 11.33 C ATOM 537 OH TYR A 33 0.146 -9.951 -2.387 1.00 53.30 O ATOM 0 H TYR A 33 -2.370 -14.163 0.886 1.00 33.33 H new ATOM 0 HA TYR A 33 -5.009 -14.651 0.328 1.00 4.33 H new ATOM 0 HB2 TYR A 33 -5.111 -12.269 -0.302 1.00 43.10 H new ATOM 0 HB3 TYR A 33 -4.142 -12.512 1.138 1.00 43.10 H new ATOM 0 HD1 TYR A 33 -3.875 -11.991 -2.550 1.00 65.12 H new ATOM 0 HD2 TYR A 33 -1.891 -11.749 1.214 1.00 1.10 H new ATOM 0 HE1 TYR A 33 -2.004 -10.810 -3.613 1.00 72.24 H new ATOM 0 HE2 TYR A 33 -0.022 -10.563 0.154 1.00 0.05 H new ATOM 0 HH TYR A 33 0.824 -9.739 -1.711 1.00 53.30 H new ATOM 547 N LYS A 34 -3.197 -14.614 -2.375 1.00 13.32 N ATOM 548 CA LYS A 34 -3.206 -14.879 -3.810 1.00 60.13 C ATOM 549 C LYS A 34 -4.173 -16.010 -4.147 1.00 71.24 C ATOM 550 O LYS A 34 -4.872 -15.960 -5.159 1.00 73.33 O ATOM 551 CB LYS A 34 -1.797 -15.238 -4.291 1.00 0.04 C ATOM 552 CG LYS A 34 -0.849 -14.052 -4.332 1.00 11.30 C ATOM 553 CD LYS A 34 -0.980 -13.278 -5.634 1.00 10.22 C ATOM 554 CE LYS A 34 0.342 -12.645 -6.042 1.00 25.32 C ATOM 555 NZ LYS A 34 0.873 -11.743 -4.983 1.00 5.53 N ATOM 0 H LYS A 34 -2.266 -14.554 -1.963 1.00 13.32 H new ATOM 0 HA LYS A 34 -3.539 -13.975 -4.320 1.00 60.13 H new ATOM 0 HB2 LYS A 34 -1.381 -16.002 -3.634 1.00 0.04 H new ATOM 0 HB3 LYS A 34 -1.862 -15.675 -5.287 1.00 0.04 H new ATOM 0 HG2 LYS A 34 -1.057 -13.390 -3.492 1.00 11.30 H new ATOM 0 HG3 LYS A 34 0.177 -14.401 -4.217 1.00 11.30 H new ATOM 0 HD2 LYS A 34 -1.323 -13.947 -6.423 1.00 10.22 H new ATOM 0 HD3 LYS A 34 -1.737 -12.502 -5.522 1.00 10.22 H new ATOM 0 HE2 LYS A 34 1.071 -13.428 -6.251 1.00 25.32 H new ATOM 0 HE3 LYS A 34 0.206 -12.081 -6.965 1.00 25.32 H new ATOM 0 HZ1 LYS A 34 1.679 -11.203 -5.359 1.00 5.53 H new ATOM 0 HZ2 LYS A 34 0.126 -11.085 -4.681 1.00 5.53 H new ATOM 0 HZ3 LYS A 34 1.186 -12.310 -4.169 1.00 5.53 H new ATOM 569 N LYS A 35 -4.208 -17.027 -3.294 1.00 64.23 N ATOM 570 CA LYS A 35 -5.091 -18.169 -3.499 1.00 44.32 C ATOM 571 C LYS A 35 -6.554 -17.743 -3.437 1.00 51.43 C ATOM 572 O LYS A 35 -7.374 -18.181 -4.246 1.00 2.50 O ATOM 573 CB LYS A 35 -4.818 -19.247 -2.448 1.00 41.25 C ATOM 574 CG LYS A 35 -3.413 -19.822 -2.518 1.00 0.51 C ATOM 575 CD LYS A 35 -3.352 -21.038 -3.427 1.00 10.31 C ATOM 576 CE LYS A 35 -3.069 -20.642 -4.869 1.00 63.02 C ATOM 577 NZ LYS A 35 -2.466 -21.762 -5.642 1.00 21.13 N ATOM 0 H LYS A 35 -3.634 -17.084 -2.453 1.00 64.23 H new ATOM 0 HA LYS A 35 -4.891 -18.578 -4.490 1.00 44.32 H new ATOM 0 HB2 LYS A 35 -4.980 -18.825 -1.456 1.00 41.25 H new ATOM 0 HB3 LYS A 35 -5.539 -20.055 -2.572 1.00 41.25 H new ATOM 0 HG2 LYS A 35 -2.725 -19.059 -2.883 1.00 0.51 H new ATOM 0 HG3 LYS A 35 -3.082 -20.098 -1.517 1.00 0.51 H new ATOM 0 HD2 LYS A 35 -2.575 -21.718 -3.076 1.00 10.31 H new ATOM 0 HD3 LYS A 35 -4.296 -21.580 -3.376 1.00 10.31 H new ATOM 0 HE2 LYS A 35 -3.996 -20.328 -5.348 1.00 63.02 H new ATOM 0 HE3 LYS A 35 -2.395 -19.785 -4.885 1.00 63.02 H new ATOM 0 HZ1 LYS A 35 -2.288 -21.453 -6.619 1.00 21.13 H new ATOM 0 HZ2 LYS A 35 -1.569 -22.046 -5.200 1.00 21.13 H new ATOM 0 HZ3 LYS A 35 -3.120 -22.571 -5.648 1.00 21.13 H new