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 Set 1.1: A 32 SER OG : rot 180:sc= 0.246 USER MOD Set 1.2: A 35 LYS NZ :NH3+ -162:sc= -0.117 (180deg=-2.17!) USER MOD Set 2.1: A 28 THR OG1 : rot -56:sc= 1.3 USER MOD Set 2.2: A 29 GLN : amide:sc= -0.91 K(o=0.39,f=-1.2!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.025) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.049 K(o=-0.049,f=-2.6) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -159:sc= -0.0868 (180deg=-0.557) 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 ----------------------------------------------------------------- ATOM 222 N GLY A 14 7.292 13.846 4.231 1.00 61.21 N ATOM 223 CA GLY A 14 7.830 12.722 3.488 1.00 62.32 C ATOM 224 C GLY A 14 7.850 11.444 4.304 1.00 15.10 C ATOM 225 O GLY A 14 7.631 10.355 3.772 1.00 44.33 O ATOM 0 HA2 GLY A 14 7.234 12.566 2.589 1.00 62.32 H new ATOM 0 HA3 GLY A 14 8.843 12.957 3.162 1.00 62.32 H new ATOM 229 N VAL A 15 8.118 11.575 5.599 1.00 42.34 N ATOM 230 CA VAL A 15 8.167 10.422 6.491 1.00 11.05 C ATOM 231 C VAL A 15 6.952 9.525 6.297 1.00 34.32 C ATOM 232 O VAL A 15 7.063 8.299 6.304 1.00 54.31 O ATOM 233 CB VAL A 15 8.241 10.858 7.967 1.00 75.33 C ATOM 234 CG1 VAL A 15 8.377 9.644 8.873 1.00 4.11 C ATOM 235 CG2 VAL A 15 9.396 11.823 8.179 1.00 51.44 C ATOM 0 H VAL A 15 8.305 12.468 6.054 1.00 42.34 H new ATOM 0 HA VAL A 15 9.069 9.864 6.239 1.00 11.05 H new ATOM 0 HB VAL A 15 7.316 11.373 8.224 1.00 75.33 H new ATOM 0 HG11 VAL A 15 8.428 9.969 9.912 1.00 4.11 H new ATOM 0 HG12 VAL A 15 7.514 8.992 8.739 1.00 4.11 H new ATOM 0 HG13 VAL A 15 9.286 9.100 8.618 1.00 4.11 H new ATOM 0 HG21 VAL A 15 9.434 12.121 9.227 1.00 51.44 H new ATOM 0 HG22 VAL A 15 10.332 11.336 7.906 1.00 51.44 H new ATOM 0 HG23 VAL A 15 9.252 12.706 7.556 1.00 51.44 H new ATOM 245 N LEU A 16 5.788 10.144 6.124 1.00 23.21 N ATOM 246 CA LEU A 16 4.548 9.401 5.927 1.00 3.41 C ATOM 247 C LEU A 16 4.725 8.315 4.870 1.00 12.33 C ATOM 248 O LEU A 16 4.432 7.145 5.114 1.00 14.34 O ATOM 249 CB LEU A 16 3.421 10.351 5.515 1.00 54.20 C ATOM 250 CG LEU A 16 2.012 9.762 5.518 1.00 21.11 C ATOM 251 CD1 LEU A 16 1.675 9.192 6.887 1.00 61.52 C ATOM 252 CD2 LEU A 16 0.991 10.816 5.111 1.00 42.12 C ATOM 0 H LEU A 16 5.678 11.158 6.116 1.00 23.21 H new ATOM 0 HA LEU A 16 4.286 8.923 6.871 1.00 3.41 H new ATOM 0 HB2 LEU A 16 3.435 11.211 6.185 1.00 54.20 H new ATOM 0 HB3 LEU A 16 3.635 10.724 4.513 1.00 54.20 H new ATOM 0 HG LEU A 16 1.977 8.951 4.790 1.00 21.11 H new ATOM 0 HD11 LEU A 16 0.667 8.777 6.870 1.00 61.52 H new ATOM 0 HD12 LEU A 16 2.387 8.406 7.139 1.00 61.52 H new ATOM 0 HD13 LEU A 16 1.729 9.984 7.634 1.00 61.52 H new ATOM 0 HD21 LEU A 16 -0.007 10.378 5.119 1.00 42.12 H new ATOM 0 HD22 LEU A 16 1.027 11.648 5.814 1.00 42.12 H new ATOM 0 HD23 LEU A 16 1.221 11.177 4.109 1.00 42.12 H new ATOM 264 N VAL A 17 5.210 8.711 3.697 1.00 14.33 N ATOM 265 CA VAL A 17 5.429 7.772 2.605 1.00 54.20 C ATOM 266 C VAL A 17 6.179 6.536 3.086 1.00 60.12 C ATOM 267 O VAL A 17 5.743 5.406 2.864 1.00 35.31 O ATOM 268 CB VAL A 17 6.221 8.424 1.455 1.00 4.11 C ATOM 269 CG1 VAL A 17 6.351 7.461 0.284 1.00 54.23 C ATOM 270 CG2 VAL A 17 5.555 9.720 1.018 1.00 20.12 C ATOM 0 H VAL A 17 5.458 9.676 3.480 1.00 14.33 H new ATOM 0 HA VAL A 17 4.446 7.477 2.238 1.00 54.20 H new ATOM 0 HB VAL A 17 7.223 8.660 1.814 1.00 4.11 H new ATOM 0 HG11 VAL A 17 6.913 7.938 -0.519 1.00 54.23 H new ATOM 0 HG12 VAL A 17 6.875 6.562 0.609 1.00 54.23 H new ATOM 0 HG13 VAL A 17 5.359 7.192 -0.078 1.00 54.23 H new ATOM 0 HG21 VAL A 17 6.127 10.167 0.205 1.00 20.12 H new ATOM 0 HG22 VAL A 17 4.541 9.511 0.676 1.00 20.12 H new ATOM 0 HG23 VAL A 17 5.518 10.412 1.859 1.00 20.12 H new ATOM 280 N ASN A 18 7.311 6.756 3.747 1.00 24.50 N ATOM 281 CA ASN A 18 8.122 5.659 4.262 1.00 31.40 C ATOM 282 C ASN A 18 7.259 4.652 5.017 1.00 42.55 C ATOM 283 O ASN A 18 7.233 3.468 4.681 1.00 51.50 O ATOM 284 CB ASN A 18 9.222 6.196 5.179 1.00 4.15 C ATOM 285 CG ASN A 18 10.602 5.722 4.769 1.00 54.43 C ATOM 286 OD1 ASN A 18 10.827 4.527 4.573 1.00 45.33 O ATOM 287 ND2 ASN A 18 11.534 6.658 4.633 1.00 20.24 N ATOM 0 H ASN A 18 7.687 7.684 3.939 1.00 24.50 H new ATOM 0 HA ASN A 18 8.582 5.152 3.414 1.00 31.40 H new ATOM 0 HB2 ASN A 18 9.198 7.286 5.170 1.00 4.15 H new ATOM 0 HB3 ASN A 18 9.023 5.881 6.203 1.00 4.15 H new ATOM 0 HD21 ASN A 18 12.481 6.399 4.356 1.00 20.24 H new ATOM 0 HD22 ASN A 18 11.303 7.636 4.806 1.00 20.24 H new ATOM 294 N GLU A 19 6.557 5.131 6.038 1.00 24.12 N ATOM 295 CA GLU A 19 5.695 4.273 6.841 1.00 14.33 C ATOM 296 C GLU A 19 4.807 3.410 5.952 1.00 20.32 C ATOM 297 O GLU A 19 4.741 2.190 6.116 1.00 0.35 O ATOM 298 CB GLU A 19 4.830 5.117 7.780 1.00 43.12 C ATOM 299 CG GLU A 19 5.628 5.856 8.842 1.00 64.14 C ATOM 300 CD GLU A 19 4.761 6.751 9.707 1.00 60.32 C ATOM 301 OE1 GLU A 19 3.929 7.493 9.144 1.00 5.21 O ATOM 302 OE2 GLU A 19 4.913 6.706 10.945 1.00 31.42 O ATOM 0 H GLU A 19 6.568 6.109 6.329 1.00 24.12 H new ATOM 0 HA GLU A 19 6.331 3.617 7.436 1.00 14.33 H new ATOM 0 HB2 GLU A 19 4.268 5.841 7.190 1.00 43.12 H new ATOM 0 HB3 GLU A 19 4.102 4.470 8.269 1.00 43.12 H new ATOM 0 HG2 GLU A 19 6.141 5.132 9.475 1.00 64.14 H new ATOM 0 HG3 GLU A 19 6.397 6.459 8.359 1.00 64.14 H new ATOM 309 N ILE A 20 4.122 4.051 5.009 1.00 23.15 N ATOM 310 CA ILE A 20 3.237 3.343 4.093 1.00 22.32 C ATOM 311 C ILE A 20 3.928 2.122 3.494 1.00 11.25 C ATOM 312 O ILE A 20 3.354 1.033 3.442 1.00 61.21 O ATOM 313 CB ILE A 20 2.758 4.259 2.950 1.00 52.42 C ATOM 314 CG1 ILE A 20 2.002 5.462 3.516 1.00 42.31 C ATOM 315 CG2 ILE A 20 1.881 3.482 1.981 1.00 53.11 C ATOM 316 CD1 ILE A 20 0.733 5.088 4.248 1.00 72.20 C ATOM 0 H ILE A 20 4.164 5.059 4.860 1.00 23.15 H new ATOM 0 HA ILE A 20 2.374 3.021 4.675 1.00 22.32 H new ATOM 0 HB ILE A 20 3.629 4.624 2.406 1.00 52.42 H new ATOM 0 HG12 ILE A 20 2.658 6.005 4.196 1.00 42.31 H new ATOM 0 HG13 ILE A 20 1.755 6.142 2.701 1.00 42.31 H new ATOM 0 HG21 ILE A 20 1.551 4.143 1.179 1.00 53.11 H new ATOM 0 HG22 ILE A 20 2.451 2.655 1.558 1.00 53.11 H new ATOM 0 HG23 ILE A 20 1.012 3.091 2.510 1.00 53.11 H new ATOM 0 HD11 ILE A 20 0.249 5.990 4.622 1.00 72.20 H new ATOM 0 HD12 ILE A 20 0.058 4.571 3.566 1.00 72.20 H new ATOM 0 HD13 ILE A 20 0.975 4.433 5.085 1.00 72.20 H new ATOM 328 N LEU A 21 5.164 2.309 3.047 1.00 74.51 N ATOM 329 CA LEU A 21 5.935 1.222 2.453 1.00 44.40 C ATOM 330 C LEU A 21 5.881 -0.026 3.328 1.00 54.34 C ATOM 331 O LEU A 21 5.589 -1.119 2.849 1.00 13.20 O ATOM 332 CB LEU A 21 7.389 1.654 2.250 1.00 41.32 C ATOM 333 CG LEU A 21 7.599 3.028 1.615 1.00 20.33 C ATOM 334 CD1 LEU A 21 9.072 3.258 1.313 1.00 41.22 C ATOM 335 CD2 LEU A 21 6.766 3.163 0.348 1.00 45.33 C ATOM 0 H LEU A 21 5.654 3.203 3.084 1.00 74.51 H new ATOM 0 HA LEU A 21 5.494 0.983 1.485 1.00 44.40 H new ATOM 0 HB2 LEU A 21 7.889 1.644 3.219 1.00 41.32 H new ATOM 0 HB3 LEU A 21 7.885 0.909 1.628 1.00 41.32 H new ATOM 0 HG LEU A 21 7.272 3.788 2.324 1.00 20.33 H new ATOM 0 HD11 LEU A 21 9.202 4.241 0.861 1.00 41.22 H new ATOM 0 HD12 LEU A 21 9.646 3.205 2.238 1.00 41.22 H new ATOM 0 HD13 LEU A 21 9.426 2.492 0.623 1.00 41.22 H new ATOM 0 HD21 LEU A 21 6.928 4.148 -0.091 1.00 45.33 H new ATOM 0 HD22 LEU A 21 7.062 2.394 -0.366 1.00 45.33 H new ATOM 0 HD23 LEU A 21 5.710 3.044 0.592 1.00 45.33 H new ATOM 347 N ASN A 22 6.163 0.147 4.615 1.00 12.44 N ATOM 348 CA ASN A 22 6.144 -0.964 5.559 1.00 21.25 C ATOM 349 C ASN A 22 4.862 -1.780 5.413 1.00 1.11 C ATOM 350 O ASN A 22 4.905 -2.977 5.133 1.00 65.01 O ATOM 351 CB ASN A 22 6.271 -0.446 6.993 1.00 34.53 C ATOM 352 CG ASN A 22 7.606 -0.798 7.619 1.00 21.42 C ATOM 353 OD1 ASN A 22 7.715 -1.773 8.364 1.00 10.55 O ATOM 354 ND2 ASN A 22 8.629 -0.007 7.318 1.00 21.35 N ATOM 0 H ASN A 22 6.408 1.047 5.028 1.00 12.44 H new ATOM 0 HA ASN A 22 6.993 -1.610 5.337 1.00 21.25 H new ATOM 0 HB2 ASN A 22 6.145 0.637 6.998 1.00 34.53 H new ATOM 0 HB3 ASN A 22 5.467 -0.863 7.600 1.00 34.53 H new ATOM 0 HD21 ASN A 22 9.552 -0.196 7.709 1.00 21.35 H new ATOM 0 HD22 ASN A 22 8.492 0.790 6.696 1.00 21.35 H new ATOM 361 N HIS A 23 3.722 -1.121 5.603 1.00 50.14 N ATOM 362 CA HIS A 23 2.429 -1.784 5.490 1.00 43.03 C ATOM 363 C HIS A 23 2.337 -2.581 4.193 1.00 0.10 C ATOM 364 O HIS A 23 2.113 -3.791 4.211 1.00 71.14 O ATOM 365 CB HIS A 23 1.297 -0.757 5.553 1.00 13.54 C ATOM 366 CG HIS A 23 1.362 0.132 6.757 1.00 51.04 C ATOM 367 ND1 HIS A 23 2.067 1.318 6.779 1.00 31.14 N ATOM 368 CD2 HIS A 23 0.804 0.005 7.982 1.00 15.34 C ATOM 369 CE1 HIS A 23 1.940 1.880 7.968 1.00 33.12 C ATOM 370 NE2 HIS A 23 1.179 1.104 8.717 1.00 11.21 N ATOM 0 H HIS A 23 3.669 -0.129 5.836 1.00 50.14 H new ATOM 0 HA HIS A 23 2.330 -2.475 6.327 1.00 43.03 H new ATOM 0 HB2 HIS A 23 1.326 -0.141 4.654 1.00 13.54 H new ATOM 0 HB3 HIS A 23 0.341 -1.281 5.549 1.00 13.54 H new ATOM 0 HD2 HIS A 23 0.180 -0.809 8.320 1.00 15.34 H new ATOM 0 HE1 HIS A 23 2.384 2.816 8.275 1.00 33.12 H new ATOM 0 HE2 HIS A 23 0.913 1.290 9.684 1.00 11.21 H new ATOM 378 N MET A 24 2.510 -1.894 3.069 1.00 52.15 N ATOM 379 CA MET A 24 2.448 -2.538 1.762 1.00 62.13 C ATOM 380 C MET A 24 3.308 -3.798 1.735 1.00 10.04 C ATOM 381 O MET A 24 2.820 -4.891 1.449 1.00 20.42 O ATOM 382 CB MET A 24 2.907 -1.570 0.670 1.00 11.13 C ATOM 383 CG MET A 24 2.168 -0.242 0.687 1.00 33.13 C ATOM 384 SD MET A 24 1.055 -0.047 -0.717 1.00 71.42 S ATOM 385 CE MET A 24 -0.523 -0.419 0.045 1.00 4.33 C ATOM 0 H MET A 24 2.694 -0.891 3.037 1.00 52.15 H new ATOM 0 HA MET A 24 1.413 -2.822 1.574 1.00 62.13 H new ATOM 0 HB2 MET A 24 3.975 -1.384 0.786 1.00 11.13 H new ATOM 0 HB3 MET A 24 2.769 -2.041 -0.303 1.00 11.13 H new ATOM 0 HG2 MET A 24 1.597 -0.160 1.612 1.00 33.13 H new ATOM 0 HG3 MET A 24 2.893 0.572 0.687 1.00 33.13 H new ATOM 0 HE1 MET A 24 -1.315 -0.340 -0.700 1.00 4.33 H new ATOM 0 HE2 MET A 24 -0.503 -1.432 0.447 1.00 4.33 H new ATOM 0 HE3 MET A 24 -0.713 0.288 0.852 1.00 4.33 H new ATOM 395 N LYS A 25 4.593 -3.637 2.035 1.00 60.32 N ATOM 396 CA LYS A 25 5.523 -4.761 2.046 1.00 74.13 C ATOM 397 C LYS A 25 4.945 -5.937 2.828 1.00 0.12 C ATOM 398 O LYS A 25 4.930 -7.068 2.343 1.00 25.51 O ATOM 399 CB LYS A 25 6.860 -4.336 2.655 1.00 74.42 C ATOM 400 CG LYS A 25 7.605 -3.303 1.828 1.00 20.22 C ATOM 401 CD LYS A 25 8.780 -2.717 2.594 1.00 62.03 C ATOM 402 CE LYS A 25 9.651 -1.850 1.699 1.00 12.21 C ATOM 403 NZ LYS A 25 10.214 -2.622 0.556 1.00 21.41 N ATOM 0 H LYS A 25 5.014 -2.739 2.274 1.00 60.32 H new ATOM 0 HA LYS A 25 5.685 -5.078 1.016 1.00 74.13 H new ATOM 0 HB2 LYS A 25 6.683 -3.932 3.652 1.00 74.42 H new ATOM 0 HB3 LYS A 25 7.491 -5.217 2.775 1.00 74.42 H new ATOM 0 HG2 LYS A 25 7.963 -3.763 0.907 1.00 20.22 H new ATOM 0 HG3 LYS A 25 6.922 -2.504 1.541 1.00 20.22 H new ATOM 0 HD2 LYS A 25 8.411 -2.123 3.430 1.00 62.03 H new ATOM 0 HD3 LYS A 25 9.379 -3.524 3.016 1.00 62.03 H new ATOM 0 HE2 LYS A 25 9.063 -1.015 1.318 1.00 12.21 H new ATOM 0 HE3 LYS A 25 10.465 -1.425 2.286 1.00 12.21 H new ATOM 0 HZ1 LYS A 25 11.053 -2.131 0.185 1.00 21.41 H new ATOM 0 HZ2 LYS A 25 10.484 -3.573 0.879 1.00 21.41 H new ATOM 0 HZ3 LYS A 25 9.499 -2.701 -0.195 1.00 21.41 H new ATOM 417 N ARG A 26 4.473 -5.659 4.039 1.00 71.33 N ATOM 418 CA ARG A 26 3.895 -6.695 4.887 1.00 22.15 C ATOM 419 C ARG A 26 2.886 -7.537 4.110 1.00 10.24 C ATOM 420 O ARG A 26 2.785 -8.746 4.311 1.00 74.04 O ATOM 421 CB ARG A 26 3.217 -6.066 6.106 1.00 65.33 C ATOM 422 CG ARG A 26 2.782 -7.079 7.152 1.00 64.54 C ATOM 423 CD ARG A 26 1.731 -6.499 8.086 1.00 62.55 C ATOM 424 NE ARG A 26 1.514 -7.344 9.257 1.00 3.21 N ATOM 425 CZ ARG A 26 0.506 -7.178 10.107 1.00 34.11 C ATOM 426 NH1 ARG A 26 -0.374 -6.206 9.914 1.00 45.01 N ATOM 427 NH2 ARG A 26 0.378 -7.987 11.152 1.00 32.52 N ATOM 0 H ARG A 26 4.479 -4.727 4.454 1.00 71.33 H new ATOM 0 HA ARG A 26 4.703 -7.346 5.222 1.00 22.15 H new ATOM 0 HB2 ARG A 26 3.903 -5.354 6.565 1.00 65.33 H new ATOM 0 HB3 ARG A 26 2.345 -5.501 5.775 1.00 65.33 H new ATOM 0 HG2 ARG A 26 2.382 -7.965 6.658 1.00 64.54 H new ATOM 0 HG3 ARG A 26 3.648 -7.400 7.731 1.00 64.54 H new ATOM 0 HD2 ARG A 26 2.041 -5.505 8.409 1.00 62.55 H new ATOM 0 HD3 ARG A 26 0.792 -6.380 7.546 1.00 62.55 H new ATOM 0 HE ARG A 26 2.172 -8.103 9.432 1.00 3.21 H new ATOM 0 HH11 ARG A 26 -0.278 -5.583 9.112 1.00 45.01 H new ATOM 0 HH12 ARG A 26 -1.147 -6.081 10.568 1.00 45.01 H new ATOM 0 HH21 ARG A 26 1.054 -8.736 11.303 1.00 32.52 H new ATOM 0 HH22 ARG A 26 -0.396 -7.859 11.804 1.00 32.52 H new ATOM 441 N ALA A 27 2.142 -6.884 3.221 1.00 71.43 N ATOM 442 CA ALA A 27 1.142 -7.574 2.413 1.00 54.20 C ATOM 443 C ALA A 27 1.798 -8.575 1.466 1.00 33.24 C ATOM 444 O ALA A 27 1.355 -9.718 1.352 1.00 73.23 O ATOM 445 CB ALA A 27 0.314 -6.566 1.628 1.00 61.22 C ATOM 0 H ALA A 27 2.212 -5.882 3.043 1.00 71.43 H new ATOM 0 HA ALA A 27 0.484 -8.126 3.084 1.00 54.20 H new ATOM 0 HB1 ALA A 27 -0.429 -7.093 1.029 1.00 61.22 H new ATOM 0 HB2 ALA A 27 -0.190 -5.892 2.320 1.00 61.22 H new ATOM 0 HB3 ALA A 27 0.967 -5.991 0.972 1.00 61.22 H new ATOM 451 N THR A 28 2.853 -8.135 0.786 1.00 61.42 N ATOM 452 CA THR A 28 3.567 -8.992 -0.153 1.00 70.22 C ATOM 453 C THR A 28 4.163 -10.204 0.554 1.00 71.50 C ATOM 454 O THR A 28 4.436 -11.226 -0.076 1.00 44.45 O ATOM 455 CB THR A 28 4.692 -8.223 -0.870 1.00 41.41 C ATOM 456 OG1 THR A 28 5.771 -7.976 0.039 1.00 2.52 O ATOM 457 CG2 THR A 28 4.179 -6.905 -1.427 1.00 63.52 C ATOM 0 H THR A 28 3.231 -7.191 0.868 1.00 61.42 H new ATOM 0 HA THR A 28 2.840 -9.328 -0.892 1.00 70.22 H new ATOM 0 HB THR A 28 5.048 -8.834 -1.700 1.00 41.41 H new ATOM 0 HG1 THR A 28 5.435 -7.491 0.822 1.00 2.52 H new ATOM 0 HG21 THR A 28 4.992 -6.381 -1.929 1.00 63.52 H new ATOM 0 HG22 THR A 28 3.378 -7.099 -2.140 1.00 63.52 H new ATOM 0 HG23 THR A 28 3.798 -6.289 -0.612 1.00 63.52 H new ATOM 465 N GLN A 29 4.362 -10.083 1.862 1.00 34.42 N ATOM 466 CA GLN A 29 4.926 -11.170 2.652 1.00 43.51 C ATOM 467 C GLN A 29 3.872 -12.235 2.943 1.00 44.52 C ATOM 468 O GLN A 29 4.196 -13.329 3.409 1.00 12.55 O ATOM 469 CB GLN A 29 5.499 -10.630 3.963 1.00 62.00 C ATOM 470 CG GLN A 29 6.966 -10.239 3.871 1.00 30.55 C ATOM 471 CD GLN A 29 7.288 -9.478 2.601 1.00 35.11 C ATOM 472 OE1 GLN A 29 7.369 -10.061 1.519 1.00 53.32 O ATOM 473 NE2 GLN A 29 7.471 -8.169 2.724 1.00 45.33 N ATOM 0 H GLN A 29 4.141 -9.243 2.397 1.00 34.42 H new ATOM 0 HA GLN A 29 5.729 -11.628 2.074 1.00 43.51 H new ATOM 0 HB2 GLN A 29 4.919 -9.761 4.273 1.00 62.00 H new ATOM 0 HB3 GLN A 29 5.381 -11.385 4.740 1.00 62.00 H new ATOM 0 HG2 GLN A 29 7.230 -9.627 4.734 1.00 30.55 H new ATOM 0 HG3 GLN A 29 7.581 -11.138 3.918 1.00 30.55 H new ATOM 0 HE21 GLN A 29 7.394 -7.727 3.640 1.00 45.33 H new ATOM 0 HE22 GLN A 29 7.688 -7.605 1.902 1.00 45.33 H new ATOM 482 N ILE A 30 2.615 -11.907 2.669 1.00 50.53 N ATOM 483 CA ILE A 30 1.516 -12.836 2.900 1.00 43.33 C ATOM 484 C ILE A 30 0.766 -13.135 1.607 1.00 53.43 C ATOM 485 O ILE A 30 -0.391 -12.754 1.427 1.00 42.14 O ATOM 486 CB ILE A 30 0.523 -12.285 3.940 1.00 61.10 C ATOM 487 CG1 ILE A 30 1.261 -11.881 5.218 1.00 21.13 C ATOM 488 CG2 ILE A 30 -0.552 -13.316 4.246 1.00 51.44 C ATOM 489 CD1 ILE A 30 0.387 -11.150 6.216 1.00 71.44 C ATOM 0 H ILE A 30 2.332 -11.005 2.287 1.00 50.53 H new ATOM 0 HA ILE A 30 1.957 -13.757 3.282 1.00 43.33 H new ATOM 0 HB ILE A 30 0.041 -11.400 3.526 1.00 61.10 H new ATOM 0 HG12 ILE A 30 1.669 -12.775 5.690 1.00 21.13 H new ATOM 0 HG13 ILE A 30 2.107 -11.246 4.954 1.00 21.13 H new ATOM 0 HG21 ILE A 30 -1.246 -12.911 4.983 1.00 51.44 H new ATOM 0 HG22 ILE A 30 -1.094 -13.559 3.332 1.00 51.44 H new ATOM 0 HG23 ILE A 30 -0.088 -14.219 4.643 1.00 51.44 H new ATOM 0 HD11 ILE A 30 0.976 -10.895 7.097 1.00 71.44 H new ATOM 0 HD12 ILE A 30 -0.000 -10.238 5.761 1.00 71.44 H new ATOM 0 HD13 ILE A 30 -0.445 -11.791 6.509 1.00 71.44 H new ATOM 501 N PRO A 31 1.439 -13.836 0.680 1.00 2.15 N ATOM 502 CA PRO A 31 0.856 -14.205 -0.611 1.00 75.21 C ATOM 503 C PRO A 31 -0.242 -15.253 -0.475 1.00 45.12 C ATOM 504 O PRO A 31 -0.818 -15.697 -1.468 1.00 30.22 O ATOM 505 CB PRO A 31 2.045 -14.775 -1.388 1.00 12.24 C ATOM 506 CG PRO A 31 2.986 -15.257 -0.340 1.00 3.54 C ATOM 507 CD PRO A 31 2.821 -14.323 0.827 1.00 43.41 C ATOM 0 HA PRO A 31 0.378 -13.355 -1.098 1.00 75.21 H new ATOM 0 HB2 PRO A 31 1.735 -15.587 -2.046 1.00 12.24 H new ATOM 0 HB3 PRO A 31 2.508 -14.015 -2.017 1.00 12.24 H new ATOM 0 HG2 PRO A 31 2.758 -16.284 -0.053 1.00 3.54 H new ATOM 0 HG3 PRO A 31 4.013 -15.248 -0.704 1.00 3.54 H new ATOM 0 HD2 PRO A 31 2.967 -14.837 1.777 1.00 43.41 H new ATOM 0 HD3 PRO A 31 3.541 -13.506 0.793 1.00 43.41 H new ATOM 515 N SER A 32 -0.528 -15.646 0.764 1.00 14.22 N ATOM 516 CA SER A 32 -1.556 -16.645 1.030 1.00 40.04 C ATOM 517 C SER A 32 -2.842 -16.315 0.280 1.00 50.24 C ATOM 518 O SER A 32 -3.508 -17.202 -0.256 1.00 61.32 O ATOM 519 CB SER A 32 -1.835 -16.733 2.532 1.00 45.52 C ATOM 520 OG SER A 32 -1.703 -18.064 2.999 1.00 14.01 O ATOM 0 H SER A 32 -0.062 -15.288 1.598 1.00 14.22 H new ATOM 0 HA SER A 32 -1.190 -17.610 0.679 1.00 40.04 H new ATOM 0 HB2 SER A 32 -1.144 -16.085 3.072 1.00 45.52 H new ATOM 0 HB3 SER A 32 -2.841 -16.370 2.740 1.00 45.52 H new ATOM 0 HG SER A 32 -1.885 -18.092 3.962 1.00 14.01 H new ATOM 526 N TYR A 33 -3.189 -15.033 0.248 1.00 41.31 N ATOM 527 CA TYR A 33 -4.397 -14.583 -0.433 1.00 45.10 C ATOM 528 C TYR A 33 -4.484 -15.175 -1.835 1.00 33.13 C ATOM 529 O TYR A 33 -5.572 -15.348 -2.386 1.00 3.43 O ATOM 530 CB TYR A 33 -4.428 -13.056 -0.509 1.00 44.52 C ATOM 531 CG TYR A 33 -3.249 -12.464 -1.247 1.00 1.55 C ATOM 532 CD1 TYR A 33 -3.173 -12.519 -2.635 1.00 61.24 C ATOM 533 CD2 TYR A 33 -2.210 -11.848 -0.559 1.00 52.35 C ATOM 534 CE1 TYR A 33 -2.099 -11.979 -3.312 1.00 61.21 C ATOM 535 CE2 TYR A 33 -1.131 -11.305 -1.231 1.00 63.41 C ATOM 536 CZ TYR A 33 -1.081 -11.373 -2.608 1.00 1.21 C ATOM 537 OH TYR A 33 -0.007 -10.834 -3.279 1.00 23.30 O ATOM 0 H TYR A 33 -2.650 -14.286 0.686 1.00 41.31 H new ATOM 0 HA TYR A 33 -5.257 -14.928 0.142 1.00 45.10 H new ATOM 0 HB2 TYR A 33 -5.349 -12.743 -1.002 1.00 44.52 H new ATOM 0 HB3 TYR A 33 -4.454 -12.650 0.502 1.00 44.52 H new ATOM 0 HD1 TYR A 33 -3.968 -12.992 -3.192 1.00 61.24 H new ATOM 0 HD2 TYR A 33 -2.246 -11.793 0.519 1.00 52.35 H new ATOM 0 HE1 TYR A 33 -2.056 -12.031 -4.390 1.00 61.21 H new ATOM 0 HE2 TYR A 33 -0.332 -10.830 -0.681 1.00 63.41 H new ATOM 0 HH TYR A 33 0.620 -10.445 -2.634 1.00 23.30 H new ATOM 547 N LYS A 34 -3.328 -15.487 -2.412 1.00 1.41 N ATOM 548 CA LYS A 34 -3.269 -16.062 -3.751 1.00 4.12 C ATOM 549 C LYS A 34 -4.236 -17.235 -3.881 1.00 72.00 C ATOM 550 O LYS A 34 -5.010 -17.312 -4.837 1.00 22.33 O ATOM 551 CB LYS A 34 -1.845 -16.523 -4.067 1.00 51.24 C ATOM 552 CG LYS A 34 -0.897 -15.385 -4.404 1.00 2.43 C ATOM 553 CD LYS A 34 -1.108 -14.883 -5.822 1.00 21.33 C ATOM 554 CE LYS A 34 -0.529 -15.846 -6.846 1.00 72.32 C ATOM 555 NZ LYS A 34 -0.878 -15.452 -8.238 1.00 75.25 N ATOM 0 H LYS A 34 -2.418 -15.351 -1.972 1.00 1.41 H new ATOM 0 HA LYS A 34 -3.561 -15.292 -4.465 1.00 4.12 H new ATOM 0 HB2 LYS A 34 -1.451 -17.071 -3.211 1.00 51.24 H new ATOM 0 HB3 LYS A 34 -1.875 -17.220 -4.905 1.00 51.24 H new ATOM 0 HG2 LYS A 34 -1.047 -14.565 -3.701 1.00 2.43 H new ATOM 0 HG3 LYS A 34 0.133 -15.722 -4.286 1.00 2.43 H new ATOM 0 HD2 LYS A 34 -2.174 -14.751 -6.007 1.00 21.33 H new ATOM 0 HD3 LYS A 34 -0.641 -13.905 -5.936 1.00 21.33 H new ATOM 0 HE2 LYS A 34 0.555 -15.880 -6.740 1.00 72.32 H new ATOM 0 HE3 LYS A 34 -0.901 -16.852 -6.649 1.00 72.32 H new ATOM 0 HZ1 LYS A 34 -0.465 -16.134 -8.906 1.00 75.25 H new ATOM 0 HZ2 LYS A 34 -1.912 -15.444 -8.348 1.00 75.25 H new ATOM 0 HZ3 LYS A 34 -0.501 -14.503 -8.435 1.00 75.25 H new ATOM 569 N LYS A 35 -4.186 -18.146 -2.917 1.00 64.43 N ATOM 570 CA LYS A 35 -5.060 -19.315 -2.922 1.00 44.11 C ATOM 571 C LYS A 35 -6.527 -18.898 -2.956 1.00 2.43 C ATOM 572 O LYS A 35 -7.369 -19.600 -3.514 1.00 33.11 O ATOM 573 CB LYS A 35 -4.793 -20.181 -1.689 1.00 31.33 C ATOM 574 CG LYS A 35 -5.480 -19.678 -0.431 1.00 31.13 C ATOM 575 CD LYS A 35 -4.954 -20.377 0.811 1.00 72.34 C ATOM 576 CE LYS A 35 -3.854 -19.570 1.481 1.00 12.22 C ATOM 577 NZ LYS A 35 -2.558 -19.687 0.756 1.00 60.51 N ATOM 0 H LYS A 35 -3.550 -18.099 -2.121 1.00 64.43 H new ATOM 0 HA LYS A 35 -4.845 -19.895 -3.820 1.00 44.11 H new ATOM 0 HB2 LYS A 35 -5.125 -21.199 -1.892 1.00 31.33 H new ATOM 0 HB3 LYS A 35 -3.718 -20.226 -1.513 1.00 31.33 H new ATOM 0 HG2 LYS A 35 -5.326 -18.603 -0.337 1.00 31.13 H new ATOM 0 HG3 LYS A 35 -6.555 -19.840 -0.513 1.00 31.13 H new ATOM 0 HD2 LYS A 35 -5.771 -20.534 1.515 1.00 72.34 H new ATOM 0 HD3 LYS A 35 -4.572 -21.361 0.541 1.00 72.34 H new ATOM 0 HE2 LYS A 35 -4.150 -18.522 1.528 1.00 12.22 H new ATOM 0 HE3 LYS A 35 -3.727 -19.912 2.508 1.00 12.22 H new ATOM 0 HZ1 LYS A 35 -1.782 -19.392 1.382 1.00 60.51 H new ATOM 0 HZ2 LYS A 35 -2.411 -20.675 0.465 1.00 60.51 H new ATOM 0 HZ3 LYS A 35 -2.575 -19.077 -0.086 1.00 60.51 H new