USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 180 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 3 LYS NZ :NH3+ -105:sc= -0.0705 (180deg=-1.32!) USER MOD Single : A 4 SER OG : rot 26:sc= 0.0542 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0498 K(o=-0.05,f=-0.84) USER MOD Single : A 26 SER OG : rot 63:sc= 0.443 USER MOD Single : A 28 SER OG : rot 180:sc= 0.0494 USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 34 GLN : amide:sc= -1.79 K(o=-1.8,f=-0.53) USER MOD Single : A 35 LYS NZ :NH3+ -135:sc= -2.2 (180deg=-6.48!) USER MOD Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.113 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N LYS A 3 1.031 -10.738 -5.374 1.00 0.00 N ATOM 33 CA LYS A 3 1.570 -11.398 -4.190 1.00 0.00 C ATOM 34 C LYS A 3 0.495 -12.220 -3.487 1.00 0.00 C ATOM 35 O LYS A 3 0.590 -13.445 -3.405 1.00 0.00 O ATOM 36 CB LYS A 3 2.150 -10.360 -3.226 1.00 0.00 C ATOM 37 CG LYS A 3 3.500 -10.752 -2.650 1.00 0.00 C ATOM 38 CD LYS A 3 3.925 -9.808 -1.536 1.00 0.00 C ATOM 39 CE LYS A 3 4.827 -8.700 -2.056 1.00 0.00 C ATOM 40 NZ LYS A 3 6.032 -8.518 -1.201 1.00 0.00 N ATOM 0 HA LYS A 3 2.364 -12.073 -4.509 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.249 -9.408 -3.747 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.447 -10.203 -2.408 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.451 -11.771 -2.266 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.250 -10.745 -3.441 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.041 -9.371 -1.072 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.447 -10.370 -0.761 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.137 -8.932 -3.075 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.267 -7.766 -2.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.923 -7.659 -0.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.142 -9.342 -0.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.875 -8.426 -1.804 1.00 0.00 H new ATOM 54 N SER A 4 -0.528 -11.539 -2.982 1.00 0.00 N ATOM 55 CA SER A 4 -1.622 -12.206 -2.285 1.00 0.00 C ATOM 56 C SER A 4 -2.947 -11.493 -2.541 1.00 0.00 C ATOM 57 O SER A 4 -3.852 -12.050 -3.161 1.00 0.00 O ATOM 58 CB SER A 4 -1.339 -12.260 -0.782 1.00 0.00 C ATOM 59 OG SER A 4 -0.566 -13.399 -0.450 1.00 0.00 O ATOM 0 H SER A 4 -0.623 -10.525 -3.042 1.00 0.00 H new ATOM 0 HA SER A 4 -1.698 -13.223 -2.670 1.00 0.00 H new ATOM 0 HB2 SER A 4 -0.812 -11.357 -0.475 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.280 -12.282 -0.232 1.00 0.00 H new ATOM 0 HG SER A 4 -0.036 -13.673 -1.228 1.00 0.00 H new ATOM 65 N GLY A 5 -3.053 -10.259 -2.058 1.00 0.00 N ATOM 66 CA GLY A 5 -4.268 -9.492 -2.243 1.00 0.00 C ATOM 67 C GLY A 5 -4.160 -8.507 -3.389 1.00 0.00 C ATOM 68 O GLY A 5 -3.691 -8.853 -4.473 1.00 0.00 O ATOM 0 H GLY A 5 -2.317 -9.777 -1.541 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.099 -10.172 -2.429 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.497 -8.952 -1.324 1.00 0.00 H new ATOM 72 N SER A 6 -4.597 -7.280 -3.146 1.00 0.00 N ATOM 73 CA SER A 6 -4.551 -6.239 -4.162 1.00 0.00 C ATOM 74 C SER A 6 -4.388 -4.860 -3.525 1.00 0.00 C ATOM 75 O SER A 6 -4.015 -4.741 -2.358 1.00 0.00 O ATOM 76 CB SER A 6 -5.821 -6.280 -5.015 1.00 0.00 C ATOM 77 OG SER A 6 -5.512 -6.189 -6.395 1.00 0.00 O ATOM 0 H SER A 6 -4.988 -6.981 -2.253 1.00 0.00 H new ATOM 0 HA SER A 6 -3.687 -6.423 -4.800 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.363 -7.205 -4.821 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.480 -5.459 -4.732 1.00 0.00 H new ATOM 0 HG SER A 6 -6.340 -6.219 -6.918 1.00 0.00 H new ATOM 83 N CYS A 7 -4.672 -3.822 -4.306 1.00 0.00 N ATOM 84 CA CYS A 7 -4.561 -2.446 -3.834 1.00 0.00 C ATOM 85 C CYS A 7 -5.865 -1.994 -3.175 1.00 0.00 C ATOM 86 O CYS A 7 -6.953 -2.285 -3.673 1.00 0.00 O ATOM 87 CB CYS A 7 -4.212 -1.518 -5.004 1.00 0.00 C ATOM 88 SG CYS A 7 -4.263 0.261 -4.600 1.00 0.00 S ATOM 0 H CYS A 7 -4.982 -3.909 -5.274 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.766 -2.398 -3.090 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.214 -1.767 -5.364 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.904 -1.712 -5.824 1.00 0.00 H new ATOM 93 N PRO A 8 -5.775 -1.272 -2.043 1.00 0.00 N ATOM 94 CA PRO A 8 -6.957 -0.784 -1.324 1.00 0.00 C ATOM 95 C PRO A 8 -7.727 0.266 -2.119 1.00 0.00 C ATOM 96 O PRO A 8 -7.215 0.821 -3.091 1.00 0.00 O ATOM 97 CB PRO A 8 -6.375 -0.168 -0.048 1.00 0.00 C ATOM 98 CG PRO A 8 -4.968 0.174 -0.398 1.00 0.00 C ATOM 99 CD PRO A 8 -4.521 -0.876 -1.375 1.00 0.00 C ATOM 0 HA PRO A 8 -7.675 -1.583 -1.136 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.934 0.718 0.254 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.416 -0.870 0.785 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.906 1.169 -0.838 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.334 0.178 0.489 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.794 -0.482 -2.085 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.049 -1.720 -0.871 1.00 0.00 H new ATOM 316 N LEU A 23 9.230 4.806 -4.501 1.00 0.00 N ATOM 317 CA LEU A 23 10.062 3.901 -3.717 1.00 0.00 C ATOM 318 C LEU A 23 10.009 2.483 -4.274 1.00 0.00 C ATOM 319 O LEU A 23 11.040 1.835 -4.449 1.00 0.00 O ATOM 320 CB LEU A 23 9.623 3.911 -2.259 1.00 0.00 C ATOM 321 CG LEU A 23 10.681 4.396 -1.265 1.00 0.00 C ATOM 322 CD1 LEU A 23 10.023 4.920 0.002 1.00 0.00 C ATOM 323 CD2 LEU A 23 11.657 3.276 -0.938 1.00 0.00 C ATOM 0 HA LEU A 23 11.093 4.250 -3.780 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.741 4.545 -2.166 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.320 2.902 -1.980 1.00 0.00 H new ATOM 0 HG LEU A 23 11.237 5.213 -1.725 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.791 5.260 0.697 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.365 5.752 -0.247 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.441 4.124 0.466 1.00 0.00 H new ATOM 0 HD21 LEU A 23 12.402 3.638 -0.230 1.00 0.00 H new ATOM 0 HD22 LEU A 23 11.116 2.438 -0.498 1.00 0.00 H new ATOM 0 HD23 LEU A 23 12.153 2.948 -1.851 1.00 0.00 H new ATOM 335 N CYS A 24 8.799 2.004 -4.546 1.00 0.00 N ATOM 336 CA CYS A 24 8.611 0.660 -5.080 1.00 0.00 C ATOM 337 C CYS A 24 8.251 0.699 -6.561 1.00 0.00 C ATOM 338 O CYS A 24 7.847 1.737 -7.086 1.00 0.00 O ATOM 339 CB CYS A 24 7.516 -0.071 -4.303 1.00 0.00 C ATOM 340 SG CYS A 24 5.967 0.876 -4.132 1.00 0.00 S ATOM 0 H CYS A 24 7.934 2.527 -4.405 1.00 0.00 H new ATOM 0 HA CYS A 24 9.553 0.123 -4.969 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.299 -1.015 -4.803 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.892 -0.315 -3.309 1.00 0.00 H new ATOM 345 N ASN A 25 8.394 -0.442 -7.223 1.00 0.00 N ATOM 346 CA ASN A 25 8.078 -0.551 -8.642 1.00 0.00 C ATOM 347 C ASN A 25 6.854 -1.436 -8.864 1.00 0.00 C ATOM 348 O ASN A 25 6.243 -1.409 -9.932 1.00 0.00 O ATOM 349 CB ASN A 25 9.274 -1.114 -9.409 1.00 0.00 C ATOM 350 CG ASN A 25 9.238 -0.756 -10.882 1.00 0.00 C ATOM 351 OD1 ASN A 25 8.863 0.356 -11.254 1.00 0.00 O ATOM 352 ND2 ASN A 25 9.630 -1.700 -11.730 1.00 0.00 N ATOM 0 H ASN A 25 8.728 -1.308 -6.799 1.00 0.00 H new ATOM 0 HA ASN A 25 7.852 0.448 -9.015 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.196 -0.734 -8.968 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.293 -2.199 -9.302 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.628 -1.517 -12.733 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.933 -2.608 -11.378 1.00 0.00 H new ATOM 359 N SER A 26 6.497 -2.219 -7.846 1.00 0.00 N ATOM 360 CA SER A 26 5.350 -3.107 -7.925 1.00 0.00 C ATOM 361 C SER A 26 5.217 -3.936 -6.654 1.00 0.00 C ATOM 362 O SER A 26 5.991 -3.781 -5.708 1.00 0.00 O ATOM 363 CB SER A 26 5.465 -4.029 -9.141 1.00 0.00 C ATOM 364 OG SER A 26 4.567 -3.639 -10.165 1.00 0.00 O ATOM 0 H SER A 26 6.992 -2.252 -6.955 1.00 0.00 H new ATOM 0 HA SER A 26 4.457 -2.492 -8.033 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.486 -4.008 -9.522 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.257 -5.057 -8.843 1.00 0.00 H new ATOM 0 HG SER A 26 4.803 -2.743 -10.483 1.00 0.00 H new ATOM 370 N ASP A 27 4.227 -4.818 -6.644 1.00 0.00 N ATOM 371 CA ASP A 27 3.978 -5.683 -5.497 1.00 0.00 C ATOM 372 C ASP A 27 5.256 -6.386 -5.052 1.00 0.00 C ATOM 373 O ASP A 27 5.629 -6.335 -3.880 1.00 0.00 O ATOM 374 CB ASP A 27 2.906 -6.714 -5.837 1.00 0.00 C ATOM 375 CG ASP A 27 2.077 -7.108 -4.630 1.00 0.00 C ATOM 376 OD1 ASP A 27 2.522 -6.846 -3.493 1.00 0.00 O ATOM 377 OD2 ASP A 27 0.983 -7.679 -4.822 1.00 0.00 O ATOM 0 H ASP A 27 3.580 -4.954 -7.421 1.00 0.00 H new ATOM 0 HA ASP A 27 3.627 -5.060 -4.674 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.250 -6.311 -6.608 1.00 0.00 H new ATOM 0 HB3 ASP A 27 3.380 -7.602 -6.254 1.00 0.00 H new ATOM 382 N SER A 28 5.925 -7.039 -5.995 1.00 0.00 N ATOM 383 CA SER A 28 7.165 -7.746 -5.700 1.00 0.00 C ATOM 384 C SER A 28 8.268 -6.769 -5.298 1.00 0.00 C ATOM 385 O SER A 28 9.271 -7.163 -4.704 1.00 0.00 O ATOM 386 CB SER A 28 7.610 -8.563 -6.914 1.00 0.00 C ATOM 387 OG SER A 28 7.286 -7.900 -8.124 1.00 0.00 O ATOM 0 H SER A 28 5.630 -7.093 -6.970 1.00 0.00 H new ATOM 0 HA SER A 28 6.980 -8.420 -4.864 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.685 -8.734 -6.866 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.131 -9.542 -6.893 1.00 0.00 H new ATOM 0 HG SER A 28 7.583 -8.443 -8.884 1.00 0.00 H new ATOM 393 N GLY A 29 8.077 -5.492 -5.625 1.00 0.00 N ATOM 394 CA GLY A 29 9.063 -4.485 -5.291 1.00 0.00 C ATOM 395 C GLY A 29 8.970 -4.035 -3.849 1.00 0.00 C ATOM 396 O GLY A 29 9.968 -3.638 -3.248 1.00 0.00 O ATOM 0 H GLY A 29 7.255 -5.140 -6.116 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.060 -4.882 -5.480 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.933 -3.623 -5.946 1.00 0.00 H new ATOM 400 N CYS A 30 7.767 -4.093 -3.297 1.00 0.00 N ATOM 401 CA CYS A 30 7.539 -3.685 -1.916 1.00 0.00 C ATOM 402 C CYS A 30 8.048 -4.729 -0.938 1.00 0.00 C ATOM 403 O CYS A 30 7.963 -5.931 -1.195 1.00 0.00 O ATOM 404 CB CYS A 30 6.057 -3.417 -1.679 1.00 0.00 C ATOM 405 SG CYS A 30 5.535 -1.718 -2.079 1.00 0.00 S ATOM 0 H CYS A 30 6.932 -4.419 -3.784 1.00 0.00 H new ATOM 0 HA CYS A 30 8.097 -2.765 -1.744 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.472 -4.116 -2.277 1.00 0.00 H new ATOM 0 HB3 CYS A 30 5.825 -3.620 -0.634 1.00 0.00 H new ATOM 410 N PRO A 31 8.608 -4.281 0.199 1.00 0.00 N ATOM 411 CA PRO A 31 9.153 -5.180 1.207 1.00 0.00 C ATOM 412 C PRO A 31 8.073 -5.940 1.975 1.00 0.00 C ATOM 413 O PRO A 31 6.879 -5.699 1.797 1.00 0.00 O ATOM 414 CB PRO A 31 9.929 -4.256 2.160 1.00 0.00 C ATOM 415 CG PRO A 31 9.966 -2.919 1.493 1.00 0.00 C ATOM 416 CD PRO A 31 8.776 -2.873 0.582 1.00 0.00 C ATOM 0 HA PRO A 31 9.770 -5.951 0.746 1.00 0.00 H new ATOM 0 HB2 PRO A 31 9.438 -4.195 3.131 1.00 0.00 H new ATOM 0 HB3 PRO A 31 10.936 -4.633 2.336 1.00 0.00 H new ATOM 0 HG2 PRO A 31 9.924 -2.116 2.229 1.00 0.00 H new ATOM 0 HG3 PRO A 31 10.891 -2.789 0.932 1.00 0.00 H new ATOM 0 HD2 PRO A 31 7.893 -2.483 1.089 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.954 -2.236 -0.285 1.00 0.00 H new ATOM 424 N ASN A 32 8.512 -6.856 2.837 1.00 0.00 N ATOM 425 CA ASN A 32 7.609 -7.663 3.655 1.00 0.00 C ATOM 426 C ASN A 32 6.474 -8.261 2.818 1.00 0.00 C ATOM 427 O ASN A 32 6.615 -9.348 2.260 1.00 0.00 O ATOM 428 CB ASN A 32 7.045 -6.823 4.803 1.00 0.00 C ATOM 429 CG ASN A 32 8.092 -6.497 5.850 1.00 0.00 C ATOM 430 OD1 ASN A 32 8.696 -7.393 6.440 1.00 0.00 O ATOM 431 ND2 ASN A 32 8.313 -5.209 6.086 1.00 0.00 N ATOM 0 H ASN A 32 9.500 -7.059 2.987 1.00 0.00 H new ATOM 0 HA ASN A 32 8.182 -8.492 4.070 1.00 0.00 H new ATOM 0 HB2 ASN A 32 6.634 -5.896 4.403 1.00 0.00 H new ATOM 0 HB3 ASN A 32 6.221 -7.361 5.272 1.00 0.00 H new ATOM 0 HD21 ASN A 32 9.007 -4.929 6.780 1.00 0.00 H new ATOM 0 HD22 ASN A 32 7.789 -4.499 5.574 1.00 0.00 H new ATOM 438 N VAL A 33 5.354 -7.548 2.736 1.00 0.00 N ATOM 439 CA VAL A 33 4.206 -8.013 1.968 1.00 0.00 C ATOM 440 C VAL A 33 3.294 -6.847 1.602 1.00 0.00 C ATOM 441 O VAL A 33 2.110 -7.029 1.324 1.00 0.00 O ATOM 442 CB VAL A 33 3.399 -9.070 2.751 1.00 0.00 C ATOM 443 CG1 VAL A 33 2.804 -8.469 4.016 1.00 0.00 C ATOM 444 CG2 VAL A 33 2.311 -9.672 1.873 1.00 0.00 C ATOM 0 H VAL A 33 5.218 -6.646 3.193 1.00 0.00 H new ATOM 0 HA VAL A 33 4.589 -8.471 1.056 1.00 0.00 H new ATOM 0 HB VAL A 33 4.079 -9.869 3.046 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.240 -9.233 4.551 1.00 0.00 H new ATOM 0 HG12 VAL A 33 3.606 -8.097 4.654 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.140 -7.647 3.751 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.753 -10.415 2.443 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.634 -8.885 1.542 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.766 -10.148 1.004 1.00 0.00 H new ATOM 454 N GLN A 34 3.862 -5.645 1.607 1.00 0.00 N ATOM 455 CA GLN A 34 3.118 -4.442 1.281 1.00 0.00 C ATOM 456 C GLN A 34 2.914 -4.313 -0.223 1.00 0.00 C ATOM 457 O GLN A 34 3.774 -4.705 -1.011 1.00 0.00 O ATOM 458 CB GLN A 34 3.851 -3.230 1.826 1.00 0.00 C ATOM 459 CG GLN A 34 3.625 -3.041 3.311 1.00 0.00 C ATOM 460 CD GLN A 34 3.736 -1.594 3.737 1.00 0.00 C ATOM 461 OE1 GLN A 34 2.884 -1.080 4.461 1.00 0.00 O ATOM 462 NE2 GLN A 34 4.792 -0.930 3.290 1.00 0.00 N ATOM 0 H GLN A 34 4.843 -5.482 1.836 1.00 0.00 H new ATOM 0 HA GLN A 34 2.133 -4.504 1.743 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.919 -3.337 1.634 1.00 0.00 H new ATOM 0 HB3 GLN A 34 3.520 -2.338 1.294 1.00 0.00 H new ATOM 0 HG2 GLN A 34 2.637 -3.419 3.575 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.352 -3.635 3.864 1.00 0.00 H new ATOM 0 HE21 GLN A 34 5.473 -1.398 2.692 1.00 0.00 H new ATOM 0 HE22 GLN A 34 4.924 0.049 3.544 1.00 0.00 H new ATOM 471 N LYS A 35 1.772 -3.763 -0.618 1.00 0.00 N ATOM 472 CA LYS A 35 1.457 -3.581 -2.017 1.00 0.00 C ATOM 473 C LYS A 35 1.962 -2.229 -2.495 1.00 0.00 C ATOM 474 O LYS A 35 2.037 -1.280 -1.722 1.00 0.00 O ATOM 475 CB LYS A 35 -0.051 -3.686 -2.217 1.00 0.00 C ATOM 476 CG LYS A 35 -0.506 -5.049 -2.707 1.00 0.00 C ATOM 477 CD LYS A 35 -0.056 -6.148 -1.760 1.00 0.00 C ATOM 478 CE LYS A 35 -0.726 -7.472 -2.085 1.00 0.00 C ATOM 479 NZ LYS A 35 -0.452 -8.504 -1.046 1.00 0.00 N ATOM 0 H LYS A 35 1.048 -3.435 0.022 1.00 0.00 H new ATOM 0 HA LYS A 35 1.948 -4.359 -2.602 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.550 -3.463 -1.274 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.368 -2.928 -2.933 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.592 -5.063 -2.796 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.103 -5.234 -3.702 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.026 -6.262 -1.821 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.289 -5.863 -0.734 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.802 -7.322 -2.173 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.374 -7.829 -3.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.204 -9.403 -1.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.339 -8.192 -0.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.299 -8.638 -0.458 1.00 0.00 H new ATOM 493 N CYS A 36 2.311 -2.141 -3.764 1.00 0.00 N ATOM 494 CA CYS A 36 2.815 -0.891 -4.317 1.00 0.00 C ATOM 495 C CYS A 36 1.717 -0.148 -5.069 1.00 0.00 C ATOM 496 O CYS A 36 1.464 -0.411 -6.244 1.00 0.00 O ATOM 497 CB CYS A 36 4.003 -1.156 -5.243 1.00 0.00 C ATOM 498 SG CYS A 36 4.889 0.347 -5.770 1.00 0.00 S ATOM 0 H CYS A 36 2.257 -2.912 -4.430 1.00 0.00 H new ATOM 0 HA CYS A 36 3.148 -0.265 -3.489 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.704 -1.818 -4.735 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.649 -1.685 -6.128 1.00 0.00 H new ATOM 503 N CYS A 37 1.065 0.779 -4.375 1.00 0.00 N ATOM 504 CA CYS A 37 -0.012 1.564 -4.960 1.00 0.00 C ATOM 505 C CYS A 37 0.185 3.048 -4.679 1.00 0.00 C ATOM 506 O CYS A 37 1.204 3.456 -4.120 1.00 0.00 O ATOM 507 CB CYS A 37 -1.358 1.103 -4.402 1.00 0.00 C ATOM 508 SG CYS A 37 -2.699 1.040 -5.634 1.00 0.00 S ATOM 0 H CYS A 37 1.267 1.005 -3.401 1.00 0.00 H new ATOM 0 HA CYS A 37 0.001 1.413 -6.039 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.236 0.112 -3.964 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.653 1.774 -3.595 1.00 0.00 H new ATOM 593 N MET A 44 4.551 5.743 -6.422 1.00 0.00 N ATOM 594 CA MET A 44 4.402 4.327 -6.104 1.00 0.00 C ATOM 595 C MET A 44 4.978 4.015 -4.726 1.00 0.00 C ATOM 596 O MET A 44 6.173 3.759 -4.587 1.00 0.00 O ATOM 597 CB MET A 44 5.090 3.469 -7.169 1.00 0.00 C ATOM 598 CG MET A 44 4.117 2.735 -8.080 1.00 0.00 C ATOM 599 SD MET A 44 4.225 3.276 -9.797 1.00 0.00 S ATOM 600 CE MET A 44 2.579 2.875 -10.382 1.00 0.00 C ATOM 0 HA MET A 44 3.338 4.091 -6.092 1.00 0.00 H new ATOM 0 HB2 MET A 44 5.734 4.105 -7.776 1.00 0.00 H new ATOM 0 HB3 MET A 44 5.734 2.740 -6.677 1.00 0.00 H new ATOM 0 HG2 MET A 44 4.315 1.664 -8.028 1.00 0.00 H new ATOM 0 HG3 MET A 44 3.100 2.889 -7.718 1.00 0.00 H new ATOM 0 HE1 MET A 44 2.489 3.152 -11.432 1.00 0.00 H new ATOM 0 HE2 MET A 44 2.405 1.805 -10.272 1.00 0.00 H new ATOM 0 HE3 MET A 44 1.841 3.425 -9.797 1.00 0.00 H new ATOM 610 N THR A 45 4.120 4.037 -3.712 1.00 0.00 N ATOM 611 CA THR A 45 4.546 3.756 -2.345 1.00 0.00 C ATOM 612 C THR A 45 3.985 2.420 -1.866 1.00 0.00 C ATOM 613 O THR A 45 3.100 1.844 -2.500 1.00 0.00 O ATOM 614 CB THR A 45 4.096 4.879 -1.410 1.00 0.00 C ATOM 615 OG1 THR A 45 2.686 4.897 -1.289 1.00 0.00 O ATOM 616 CG2 THR A 45 4.536 6.252 -1.870 1.00 0.00 C ATOM 0 H THR A 45 3.127 4.246 -3.810 1.00 0.00 H new ATOM 0 HA THR A 45 5.634 3.697 -2.332 1.00 0.00 H new ATOM 0 HB THR A 45 4.570 4.665 -0.452 1.00 0.00 H new ATOM 0 HG1 THR A 45 2.419 5.621 -0.685 1.00 0.00 H new ATOM 0 HG21 THR A 45 4.184 7.003 -1.162 1.00 0.00 H new ATOM 0 HG22 THR A 45 5.624 6.286 -1.924 1.00 0.00 H new ATOM 0 HG23 THR A 45 4.117 6.457 -2.855 1.00 0.00 H new ATOM 624 N CYS A 46 4.506 1.933 -0.744 1.00 0.00 N ATOM 625 CA CYS A 46 4.056 0.665 -0.186 1.00 0.00 C ATOM 626 C CYS A 46 2.957 0.880 0.846 1.00 0.00 C ATOM 627 O CYS A 46 2.998 1.825 1.633 1.00 0.00 O ATOM 628 CB CYS A 46 5.221 -0.087 0.451 1.00 0.00 C ATOM 629 SG CYS A 46 6.523 -0.573 -0.726 1.00 0.00 S ATOM 0 H CYS A 46 5.238 2.396 -0.206 1.00 0.00 H new ATOM 0 HA CYS A 46 3.653 0.069 -1.004 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.662 0.538 1.227 1.00 0.00 H new ATOM 0 HB3 CYS A 46 4.837 -0.981 0.942 1.00 0.00 H new ATOM 634 N THR A 47 1.977 -0.011 0.827 1.00 0.00 N ATOM 635 CA THR A 47 0.852 0.056 1.751 1.00 0.00 C ATOM 636 C THR A 47 0.456 -1.338 2.229 1.00 0.00 C ATOM 637 O THR A 47 1.142 -2.322 1.946 1.00 0.00 O ATOM 638 CB THR A 47 -0.342 0.738 1.080 1.00 0.00 C ATOM 639 OG1 THR A 47 -1.386 0.951 2.012 1.00 0.00 O ATOM 640 CG2 THR A 47 -0.912 -0.051 -0.079 1.00 0.00 C ATOM 0 H THR A 47 1.938 -0.796 0.176 1.00 0.00 H new ATOM 0 HA THR A 47 1.158 0.642 2.618 1.00 0.00 H new ATOM 0 HB THR A 47 0.044 1.683 0.697 1.00 0.00 H new ATOM 0 HG1 THR A 47 -2.140 1.389 1.565 1.00 0.00 H new ATOM 0 HG21 THR A 47 -1.755 0.490 -0.508 1.00 0.00 H new ATOM 0 HG22 THR A 47 -0.143 -0.187 -0.840 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.249 -1.025 0.275 1.00 0.00 H new ATOM 648 N THR A 48 -0.659 -1.414 2.948 1.00 0.00 N ATOM 649 CA THR A 48 -1.153 -2.686 3.462 1.00 0.00 C ATOM 650 C THR A 48 -1.954 -3.431 2.395 1.00 0.00 C ATOM 651 O THR A 48 -2.742 -2.828 1.667 1.00 0.00 O ATOM 652 CB THR A 48 -2.022 -2.453 4.695 1.00 0.00 C ATOM 653 OG1 THR A 48 -1.362 -1.612 5.624 1.00 0.00 O ATOM 654 CG2 THR A 48 -2.397 -3.730 5.416 1.00 0.00 C ATOM 0 H THR A 48 -1.238 -0.609 3.188 1.00 0.00 H new ATOM 0 HA THR A 48 -0.294 -3.298 3.738 1.00 0.00 H new ATOM 0 HB THR A 48 -2.933 -1.987 4.320 1.00 0.00 H new ATOM 0 HG1 THR A 48 -1.936 -1.474 6.406 1.00 0.00 H new ATOM 0 HG21 THR A 48 -3.014 -3.491 6.282 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.955 -4.379 4.741 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.492 -4.241 5.745 1.00 0.00 H new ATOM 662 N PRO A 49 -1.767 -4.759 2.289 1.00 0.00 N ATOM 663 CA PRO A 49 -2.481 -5.582 1.305 1.00 0.00 C ATOM 664 C PRO A 49 -3.965 -5.711 1.628 1.00 0.00 C ATOM 665 O PRO A 49 -4.342 -5.919 2.782 1.00 0.00 O ATOM 666 CB PRO A 49 -1.792 -6.944 1.415 1.00 0.00 C ATOM 667 CG PRO A 49 -1.241 -6.978 2.797 1.00 0.00 C ATOM 668 CD PRO A 49 -0.848 -5.564 3.118 1.00 0.00 C ATOM 0 HA PRO A 49 -2.442 -5.148 0.306 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -2.497 -7.759 1.250 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -1.002 -7.050 0.671 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -1.983 -7.347 3.505 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -0.382 -7.646 2.859 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -0.967 -5.345 4.179 1.00 0.00 H new ATOM 0 HD3 PRO A 49 0.195 -5.370 2.867 1.00 0.00 H new ATOM 676 N VAL A 50 -4.805 -5.588 0.604 1.00 0.00 N ATOM 677 CA VAL A 50 -6.248 -5.694 0.788 1.00 0.00 C ATOM 678 C VAL A 50 -6.752 -7.083 0.392 1.00 0.00 C ATOM 679 O VAL A 50 -6.354 -7.621 -0.642 1.00 0.00 O ATOM 680 CB VAL A 50 -7.000 -4.625 -0.033 1.00 0.00 C ATOM 681 CG1 VAL A 50 -6.894 -4.907 -1.524 1.00 0.00 C ATOM 682 CG2 VAL A 50 -8.456 -4.547 0.398 1.00 0.00 C ATOM 0 H VAL A 50 -4.512 -5.416 -0.358 1.00 0.00 H new ATOM 0 HA VAL A 50 -6.447 -5.529 1.847 1.00 0.00 H new ATOM 0 HB VAL A 50 -6.532 -3.660 0.159 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -7.433 -4.139 -2.079 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -5.845 -4.902 -1.822 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -7.328 -5.883 -1.741 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -8.970 -3.788 -0.192 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -8.934 -5.514 0.241 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -8.509 -4.283 1.454 1.00 0.00 H new