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+ -154:sc= 0.0515 (180deg=0.00178) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.07 USER MOD Single : A 25 ASN : amide:sc= -0.122 X(o=-0.12,f=-0.0059) USER MOD Single : A 26 SER OG : rot 61:sc= 0.514 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -0.0531 X(o=-0.053,f=0) USER MOD Single : A 34 GLN : amide:sc= -0.117 X(o=-0.12,f=-0.0099) USER MOD Single : A 35 LYS NZ :NH3+ -111:sc= -2.31! (180deg=-5.74!) USER MOD Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.399 USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.183 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N LYS A 3 0.769 -10.716 -5.151 1.00 0.00 N ATOM 33 CA LYS A 3 1.439 -11.415 -4.060 1.00 0.00 C ATOM 34 C LYS A 3 0.443 -12.239 -3.250 1.00 0.00 C ATOM 35 O LYS A 3 0.565 -13.460 -3.153 1.00 0.00 O ATOM 36 CB LYS A 3 2.154 -10.413 -3.150 1.00 0.00 C ATOM 37 CG LYS A 3 3.580 -10.811 -2.809 1.00 0.00 C ATOM 38 CD LYS A 3 4.151 -9.942 -1.699 1.00 0.00 C ATOM 39 CE LYS A 3 5.000 -8.810 -2.257 1.00 0.00 C ATOM 40 NZ LYS A 3 6.327 -8.730 -1.585 1.00 0.00 N ATOM 0 HA LYS A 3 2.176 -12.093 -4.491 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.164 -9.437 -3.635 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.585 -10.304 -2.226 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.604 -11.857 -2.502 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.205 -10.725 -3.698 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.337 -9.528 -1.104 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.755 -10.555 -1.030 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.143 -8.957 -3.328 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.472 -7.865 -2.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.687 -7.756 -1.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.228 -9.004 -0.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.994 -9.374 -2.056 1.00 0.00 H new ATOM 54 N SER A 4 -0.543 -11.561 -2.673 1.00 0.00 N ATOM 55 CA SER A 4 -1.565 -12.226 -1.872 1.00 0.00 C ATOM 56 C SER A 4 -2.917 -11.543 -2.048 1.00 0.00 C ATOM 57 O SER A 4 -3.933 -12.200 -2.272 1.00 0.00 O ATOM 58 CB SER A 4 -1.166 -12.223 -0.395 1.00 0.00 C ATOM 59 OG SER A 4 -2.125 -12.905 0.394 1.00 0.00 O ATOM 0 H SER A 4 -0.657 -10.550 -2.745 1.00 0.00 H new ATOM 0 HA SER A 4 -1.650 -13.257 -2.215 1.00 0.00 H new ATOM 0 HB2 SER A 4 -0.191 -12.696 -0.278 1.00 0.00 H new ATOM 0 HB3 SER A 4 -1.066 -11.196 -0.044 1.00 0.00 H new ATOM 0 HG SER A 4 -1.846 -12.890 1.333 1.00 0.00 H new ATOM 65 N GLY A 5 -2.918 -10.217 -1.949 1.00 0.00 N ATOM 66 CA GLY A 5 -4.145 -9.460 -2.103 1.00 0.00 C ATOM 67 C GLY A 5 -4.079 -8.492 -3.265 1.00 0.00 C ATOM 68 O GLY A 5 -3.636 -8.850 -4.356 1.00 0.00 O ATOM 0 H GLY A 5 -2.088 -9.653 -1.764 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.978 -10.148 -2.252 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.347 -8.909 -1.185 1.00 0.00 H new ATOM 72 N SER A 6 -4.520 -7.263 -3.030 1.00 0.00 N ATOM 73 CA SER A 6 -4.509 -6.238 -4.062 1.00 0.00 C ATOM 74 C SER A 6 -4.338 -4.853 -3.445 1.00 0.00 C ATOM 75 O SER A 6 -3.975 -4.720 -2.276 1.00 0.00 O ATOM 76 CB SER A 6 -5.802 -6.296 -4.880 1.00 0.00 C ATOM 77 OG SER A 6 -6.473 -7.529 -4.690 1.00 0.00 O ATOM 0 H SER A 6 -4.890 -6.953 -2.132 1.00 0.00 H new ATOM 0 HA SER A 6 -3.664 -6.427 -4.724 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.456 -5.474 -4.590 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.573 -6.163 -5.937 1.00 0.00 H new ATOM 0 HG SER A 6 -7.296 -7.539 -5.222 1.00 0.00 H new ATOM 83 N CYS A 7 -4.602 -3.827 -4.245 1.00 0.00 N ATOM 84 CA CYS A 7 -4.481 -2.445 -3.794 1.00 0.00 C ATOM 85 C CYS A 7 -5.765 -1.979 -3.108 1.00 0.00 C ATOM 86 O CYS A 7 -6.866 -2.264 -3.580 1.00 0.00 O ATOM 87 CB CYS A 7 -4.162 -1.535 -4.984 1.00 0.00 C ATOM 88 SG CYS A 7 -4.094 0.240 -4.577 1.00 0.00 S ATOM 0 H CYS A 7 -4.903 -3.927 -5.215 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.669 -2.390 -3.069 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.204 -1.835 -5.409 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.915 -1.690 -5.756 1.00 0.00 H new ATOM 93 N PRO A 8 -5.643 -1.252 -1.982 1.00 0.00 N ATOM 94 CA PRO A 8 -6.797 -0.750 -1.238 1.00 0.00 C ATOM 95 C PRO A 8 -7.342 0.551 -1.818 1.00 0.00 C ATOM 96 O PRO A 8 -6.979 1.639 -1.374 1.00 0.00 O ATOM 97 CB PRO A 8 -6.221 -0.515 0.154 1.00 0.00 C ATOM 98 CG PRO A 8 -4.799 -0.137 -0.090 1.00 0.00 C ATOM 99 CD PRO A 8 -4.369 -0.863 -1.342 1.00 0.00 C ATOM 0 HA PRO A 8 -7.640 -1.441 -1.263 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.758 0.276 0.677 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.294 -1.411 0.770 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.701 0.941 -0.214 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.172 -0.419 0.756 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.775 -0.221 -1.992 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.757 -1.734 -1.109 1.00 0.00 H new ATOM 316 N LEU A 23 9.224 4.861 -4.408 1.00 0.00 N ATOM 317 CA LEU A 23 10.151 3.943 -3.754 1.00 0.00 C ATOM 318 C LEU A 23 10.058 2.545 -4.360 1.00 0.00 C ATOM 319 O LEU A 23 11.076 1.917 -4.651 1.00 0.00 O ATOM 320 CB LEU A 23 9.869 3.879 -2.251 1.00 0.00 C ATOM 321 CG LEU A 23 8.396 4.017 -1.858 1.00 0.00 C ATOM 322 CD1 LEU A 23 8.034 3.018 -0.769 1.00 0.00 C ATOM 323 CD2 LEU A 23 8.097 5.436 -1.401 1.00 0.00 C ATOM 0 HA LEU A 23 11.162 4.320 -3.911 1.00 0.00 H new ATOM 0 HB2 LEU A 23 10.243 2.930 -1.867 1.00 0.00 H new ATOM 0 HB3 LEU A 23 10.436 4.668 -1.757 1.00 0.00 H new ATOM 0 HG LEU A 23 7.786 3.802 -2.736 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.983 3.133 -0.504 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.208 2.005 -1.132 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.651 3.199 0.111 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.045 5.516 -1.126 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.717 5.679 -0.538 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.314 6.132 -2.211 1.00 0.00 H new ATOM 335 N CYS A 24 8.833 2.062 -4.545 1.00 0.00 N ATOM 336 CA CYS A 24 8.614 0.736 -5.113 1.00 0.00 C ATOM 337 C CYS A 24 8.160 0.830 -6.565 1.00 0.00 C ATOM 338 O CYS A 24 7.709 1.882 -7.020 1.00 0.00 O ATOM 339 CB CYS A 24 7.575 -0.031 -4.294 1.00 0.00 C ATOM 340 SG CYS A 24 5.958 0.802 -4.181 1.00 0.00 S ATOM 0 H CYS A 24 7.979 2.568 -4.310 1.00 0.00 H new ATOM 0 HA CYS A 24 9.562 0.199 -5.081 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.434 -1.017 -4.737 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.963 -0.186 -3.287 1.00 0.00 H new ATOM 345 N ASN A 25 8.281 -0.279 -7.287 1.00 0.00 N ATOM 346 CA ASN A 25 7.882 -0.330 -8.689 1.00 0.00 C ATOM 347 C ASN A 25 6.695 -1.273 -8.891 1.00 0.00 C ATOM 348 O ASN A 25 6.054 -1.256 -9.942 1.00 0.00 O ATOM 349 CB ASN A 25 9.058 -0.781 -9.556 1.00 0.00 C ATOM 350 CG ASN A 25 9.108 -0.055 -10.885 1.00 0.00 C ATOM 351 OD1 ASN A 25 9.057 -0.675 -11.947 1.00 0.00 O ATOM 352 ND2 ASN A 25 9.207 1.268 -10.834 1.00 0.00 N ATOM 0 H ASN A 25 8.653 -1.156 -6.923 1.00 0.00 H new ATOM 0 HA ASN A 25 7.577 0.673 -8.989 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.990 -0.610 -9.017 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.984 -1.854 -9.734 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.244 1.810 -11.697 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.246 1.742 -9.932 1.00 0.00 H new ATOM 359 N SER A 26 6.406 -2.093 -7.883 1.00 0.00 N ATOM 360 CA SER A 26 5.302 -3.035 -7.953 1.00 0.00 C ATOM 361 C SER A 26 5.222 -3.877 -6.687 1.00 0.00 C ATOM 362 O SER A 26 6.003 -3.695 -5.749 1.00 0.00 O ATOM 363 CB SER A 26 5.450 -3.944 -9.176 1.00 0.00 C ATOM 364 OG SER A 26 4.541 -3.577 -10.199 1.00 0.00 O ATOM 0 H SER A 26 6.926 -2.120 -7.006 1.00 0.00 H new ATOM 0 HA SER A 26 4.379 -2.463 -8.046 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.471 -3.886 -9.554 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.276 -4.980 -8.886 1.00 0.00 H new ATOM 0 HG SER A 26 4.722 -2.657 -10.483 1.00 0.00 H new ATOM 370 N ASP A 27 4.272 -4.802 -6.671 1.00 0.00 N ATOM 371 CA ASP A 27 4.075 -5.686 -5.527 1.00 0.00 C ATOM 372 C ASP A 27 5.386 -6.351 -5.121 1.00 0.00 C ATOM 373 O ASP A 27 5.790 -6.291 -3.959 1.00 0.00 O ATOM 374 CB ASP A 27 3.029 -6.748 -5.855 1.00 0.00 C ATOM 375 CG ASP A 27 2.229 -7.170 -4.639 1.00 0.00 C ATOM 376 OD1 ASP A 27 2.826 -7.292 -3.549 1.00 0.00 O ATOM 377 OD2 ASP A 27 1.006 -7.378 -4.776 1.00 0.00 O ATOM 0 H ASP A 27 3.622 -4.961 -7.441 1.00 0.00 H new ATOM 0 HA ASP A 27 3.721 -5.085 -4.689 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.351 -6.362 -6.616 1.00 0.00 H new ATOM 0 HB3 ASP A 27 3.523 -7.621 -6.281 1.00 0.00 H new ATOM 382 N SER A 28 6.049 -6.976 -6.086 1.00 0.00 N ATOM 383 CA SER A 28 7.319 -7.643 -5.830 1.00 0.00 C ATOM 384 C SER A 28 8.389 -6.634 -5.421 1.00 0.00 C ATOM 385 O SER A 28 9.408 -6.999 -4.835 1.00 0.00 O ATOM 386 CB SER A 28 7.774 -8.413 -7.070 1.00 0.00 C ATOM 387 OG SER A 28 7.818 -7.569 -8.208 1.00 0.00 O ATOM 0 H SER A 28 5.728 -7.035 -7.053 1.00 0.00 H new ATOM 0 HA SER A 28 7.174 -8.345 -5.009 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.760 -8.842 -6.894 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.093 -9.244 -7.256 1.00 0.00 H new ATOM 0 HG SER A 28 8.113 -8.085 -8.987 1.00 0.00 H new ATOM 393 N GLY A 29 8.152 -5.361 -5.734 1.00 0.00 N ATOM 394 CA GLY A 29 9.105 -4.324 -5.390 1.00 0.00 C ATOM 395 C GLY A 29 9.065 -3.966 -3.923 1.00 0.00 C ATOM 396 O GLY A 29 10.094 -3.661 -3.319 1.00 0.00 O ATOM 0 H GLY A 29 7.317 -5.032 -6.219 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.109 -4.656 -5.652 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.899 -3.434 -5.984 1.00 0.00 H new ATOM 400 N CYS A 30 7.873 -4.003 -3.350 1.00 0.00 N ATOM 401 CA CYS A 30 7.690 -3.682 -1.939 1.00 0.00 C ATOM 402 C CYS A 30 8.185 -4.810 -1.052 1.00 0.00 C ATOM 403 O CYS A 30 8.095 -5.983 -1.413 1.00 0.00 O ATOM 404 CB CYS A 30 6.224 -3.382 -1.645 1.00 0.00 C ATOM 405 SG CYS A 30 5.751 -1.643 -1.916 1.00 0.00 S ATOM 0 H CYS A 30 7.014 -4.253 -3.840 1.00 0.00 H new ATOM 0 HA CYS A 30 8.281 -2.793 -1.718 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.601 -4.019 -2.273 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.010 -3.648 -0.610 1.00 0.00 H new ATOM 410 N PRO A 31 8.738 -4.465 0.120 1.00 0.00 N ATOM 411 CA PRO A 31 9.269 -5.449 1.046 1.00 0.00 C ATOM 412 C PRO A 31 8.199 -6.075 1.935 1.00 0.00 C ATOM 413 O PRO A 31 7.011 -5.788 1.797 1.00 0.00 O ATOM 414 CB PRO A 31 10.249 -4.635 1.882 1.00 0.00 C ATOM 415 CG PRO A 31 9.660 -3.266 1.921 1.00 0.00 C ATOM 416 CD PRO A 31 8.909 -3.087 0.623 1.00 0.00 C ATOM 0 HA PRO A 31 9.717 -6.295 0.525 1.00 0.00 H new ATOM 0 HB2 PRO A 31 10.355 -5.050 2.884 1.00 0.00 H new ATOM 0 HB3 PRO A 31 11.242 -4.627 1.433 1.00 0.00 H new ATOM 0 HG2 PRO A 31 8.991 -3.155 2.775 1.00 0.00 H new ATOM 0 HG3 PRO A 31 10.439 -2.511 2.026 1.00 0.00 H new ATOM 0 HD2 PRO A 31 7.948 -2.597 0.781 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.469 -2.471 -0.081 1.00 0.00 H new ATOM 424 N ASN A 32 8.643 -6.931 2.852 1.00 0.00 N ATOM 425 CA ASN A 32 7.751 -7.613 3.786 1.00 0.00 C ATOM 426 C ASN A 32 6.567 -8.255 3.061 1.00 0.00 C ATOM 427 O ASN A 32 6.640 -9.412 2.646 1.00 0.00 O ATOM 428 CB ASN A 32 7.262 -6.636 4.858 1.00 0.00 C ATOM 429 CG ASN A 32 8.364 -6.237 5.820 1.00 0.00 C ATOM 430 OD1 ASN A 32 8.481 -6.791 6.912 1.00 0.00 O ATOM 431 ND2 ASN A 32 9.180 -5.268 5.416 1.00 0.00 N ATOM 0 H ASN A 32 9.628 -7.171 2.968 1.00 0.00 H new ATOM 0 HA ASN A 32 8.314 -8.412 4.268 1.00 0.00 H new ATOM 0 HB2 ASN A 32 6.862 -5.743 4.377 1.00 0.00 H new ATOM 0 HB3 ASN A 32 6.444 -7.092 5.415 1.00 0.00 H new ATOM 0 HD21 ASN A 32 9.940 -4.956 6.020 1.00 0.00 H new ATOM 0 HD22 ASN A 32 9.046 -4.836 4.502 1.00 0.00 H new ATOM 438 N VAL A 33 5.481 -7.503 2.913 1.00 0.00 N ATOM 439 CA VAL A 33 4.291 -8.005 2.239 1.00 0.00 C ATOM 440 C VAL A 33 3.380 -6.851 1.833 1.00 0.00 C ATOM 441 O VAL A 33 2.164 -7.008 1.732 1.00 0.00 O ATOM 442 CB VAL A 33 3.510 -8.985 3.137 1.00 0.00 C ATOM 443 CG1 VAL A 33 2.982 -8.279 4.378 1.00 0.00 C ATOM 444 CG2 VAL A 33 2.375 -9.636 2.360 1.00 0.00 C ATOM 0 H VAL A 33 5.401 -6.544 3.251 1.00 0.00 H new ATOM 0 HA VAL A 33 4.620 -8.538 1.347 1.00 0.00 H new ATOM 0 HB VAL A 33 4.194 -9.769 3.461 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.434 -8.991 4.996 1.00 0.00 H new ATOM 0 HG12 VAL A 33 3.817 -7.871 4.947 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.316 -7.469 4.080 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.836 -10.324 3.011 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.692 -8.866 2.000 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.783 -10.184 1.511 1.00 0.00 H new ATOM 454 N GLN A 34 3.983 -5.688 1.609 1.00 0.00 N ATOM 455 CA GLN A 34 3.236 -4.501 1.222 1.00 0.00 C ATOM 456 C GLN A 34 3.074 -4.418 -0.290 1.00 0.00 C ATOM 457 O GLN A 34 3.971 -4.792 -1.044 1.00 0.00 O ATOM 458 CB GLN A 34 3.942 -3.254 1.742 1.00 0.00 C ATOM 459 CG GLN A 34 4.114 -3.259 3.248 1.00 0.00 C ATOM 460 CD GLN A 34 4.746 -1.984 3.769 1.00 0.00 C ATOM 461 OE1 GLN A 34 5.868 -1.995 4.276 1.00 0.00 O ATOM 462 NE2 GLN A 34 4.026 -0.876 3.645 1.00 0.00 N ATOM 0 H GLN A 34 4.990 -5.544 1.690 1.00 0.00 H new ATOM 0 HA GLN A 34 2.241 -4.566 1.663 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.921 -3.173 1.270 1.00 0.00 H new ATOM 0 HB3 GLN A 34 3.373 -2.372 1.449 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.141 -3.397 3.720 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.731 -4.110 3.536 1.00 0.00 H new ATOM 0 HE21 GLN A 34 3.100 -0.914 3.218 1.00 0.00 H new ATOM 0 HE22 GLN A 34 4.398 0.014 3.977 1.00 0.00 H new ATOM 471 N LYS A 35 1.922 -3.921 -0.726 1.00 0.00 N ATOM 472 CA LYS A 35 1.634 -3.779 -2.136 1.00 0.00 C ATOM 473 C LYS A 35 2.094 -2.416 -2.628 1.00 0.00 C ATOM 474 O LYS A 35 2.124 -1.453 -1.870 1.00 0.00 O ATOM 475 CB LYS A 35 0.135 -3.945 -2.366 1.00 0.00 C ATOM 476 CG LYS A 35 -0.256 -5.337 -2.826 1.00 0.00 C ATOM 477 CD LYS A 35 0.215 -6.392 -1.841 1.00 0.00 C ATOM 478 CE LYS A 35 -0.704 -7.600 -1.840 1.00 0.00 C ATOM 479 NZ LYS A 35 -0.300 -8.609 -0.822 1.00 0.00 N ATOM 0 H LYS A 35 1.170 -3.609 -0.111 1.00 0.00 H new ATOM 0 HA LYS A 35 2.170 -4.547 -2.694 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.394 -3.714 -1.441 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.193 -3.219 -3.110 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.339 -5.396 -2.936 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.175 -5.533 -3.808 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.228 -6.704 -2.096 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.256 -5.964 -0.839 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.727 -7.277 -1.644 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.699 -8.060 -2.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.063 -9.458 -1.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.443 -8.210 -0.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.124 -8.864 -0.240 1.00 0.00 H new ATOM 493 N CYS A 36 2.457 -2.334 -3.894 1.00 0.00 N ATOM 494 CA CYS A 36 2.920 -1.075 -4.460 1.00 0.00 C ATOM 495 C CYS A 36 1.805 -0.386 -5.240 1.00 0.00 C ATOM 496 O CYS A 36 1.470 -0.788 -6.353 1.00 0.00 O ATOM 497 CB CYS A 36 4.128 -1.310 -5.369 1.00 0.00 C ATOM 498 SG CYS A 36 4.992 0.215 -5.868 1.00 0.00 S ATOM 0 H CYS A 36 2.442 -3.116 -4.548 1.00 0.00 H new ATOM 0 HA CYS A 36 3.218 -0.425 -3.637 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.834 -1.963 -4.856 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.798 -1.838 -6.264 1.00 0.00 H new ATOM 503 N CYS A 37 1.233 0.654 -4.640 1.00 0.00 N ATOM 504 CA CYS A 37 0.153 1.402 -5.270 1.00 0.00 C ATOM 505 C CYS A 37 0.418 2.901 -5.200 1.00 0.00 C ATOM 506 O CYS A 37 1.475 3.336 -4.744 1.00 0.00 O ATOM 507 CB CYS A 37 -1.178 1.074 -4.593 1.00 0.00 C ATOM 508 SG CYS A 37 -2.588 0.944 -5.740 1.00 0.00 S ATOM 0 H CYS A 37 1.501 0.997 -3.717 1.00 0.00 H new ATOM 0 HA CYS A 37 0.102 1.111 -6.319 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.076 0.133 -4.053 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.396 1.844 -3.853 1.00 0.00 H new ATOM 593 N MET A 44 4.665 5.714 -6.445 1.00 0.00 N ATOM 594 CA MET A 44 4.464 4.296 -6.179 1.00 0.00 C ATOM 595 C MET A 44 5.096 3.911 -4.845 1.00 0.00 C ATOM 596 O MET A 44 6.292 3.626 -4.774 1.00 0.00 O ATOM 597 CB MET A 44 5.061 3.453 -7.309 1.00 0.00 C ATOM 598 CG MET A 44 4.023 2.918 -8.282 1.00 0.00 C ATOM 599 SD MET A 44 4.619 2.884 -9.983 1.00 0.00 S ATOM 600 CE MET A 44 3.107 2.494 -10.863 1.00 0.00 C ATOM 0 HA MET A 44 3.393 4.102 -6.126 1.00 0.00 H new ATOM 0 HB2 MET A 44 5.785 4.056 -7.858 1.00 0.00 H new ATOM 0 HB3 MET A 44 5.607 2.615 -6.876 1.00 0.00 H new ATOM 0 HG2 MET A 44 3.734 1.911 -7.982 1.00 0.00 H new ATOM 0 HG3 MET A 44 3.127 3.536 -8.227 1.00 0.00 H new ATOM 0 HE1 MET A 44 3.312 2.438 -11.932 1.00 0.00 H new ATOM 0 HE2 MET A 44 2.722 1.535 -10.517 1.00 0.00 H new ATOM 0 HE3 MET A 44 2.366 3.272 -10.676 1.00 0.00 H new ATOM 610 N THR A 45 4.288 3.910 -3.789 1.00 0.00 N ATOM 611 CA THR A 45 4.772 3.565 -2.458 1.00 0.00 C ATOM 612 C THR A 45 4.149 2.262 -1.970 1.00 0.00 C ATOM 613 O THR A 45 3.308 1.670 -2.650 1.00 0.00 O ATOM 614 CB THR A 45 4.462 4.693 -1.471 1.00 0.00 C ATOM 615 OG1 THR A 45 4.861 4.336 -0.160 1.00 0.00 O ATOM 616 CG2 THR A 45 2.994 5.059 -1.421 1.00 0.00 C ATOM 0 H THR A 45 3.296 4.144 -3.830 1.00 0.00 H new ATOM 0 HA THR A 45 5.852 3.429 -2.517 1.00 0.00 H new ATOM 0 HB THR A 45 5.022 5.555 -1.833 1.00 0.00 H new ATOM 0 HG1 THR A 45 4.656 5.070 0.456 1.00 0.00 H new ATOM 0 HG21 THR A 45 2.844 5.864 -0.702 1.00 0.00 H new ATOM 0 HG22 THR A 45 2.667 5.388 -2.408 1.00 0.00 H new ATOM 0 HG23 THR A 45 2.412 4.189 -1.117 1.00 0.00 H new ATOM 624 N CYS A 46 4.567 1.818 -0.789 1.00 0.00 N ATOM 625 CA CYS A 46 4.051 0.585 -0.212 1.00 0.00 C ATOM 626 C CYS A 46 2.826 0.854 0.650 1.00 0.00 C ATOM 627 O CYS A 46 2.746 1.867 1.345 1.00 0.00 O ATOM 628 CB CYS A 46 5.128 -0.108 0.621 1.00 0.00 C ATOM 629 SG CYS A 46 6.573 -0.660 -0.342 1.00 0.00 S ATOM 0 H CYS A 46 5.262 2.295 -0.214 1.00 0.00 H new ATOM 0 HA CYS A 46 3.759 -0.069 -1.033 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.464 0.575 1.401 1.00 0.00 H new ATOM 0 HB3 CYS A 46 4.687 -0.970 1.121 1.00 0.00 H new ATOM 634 N THR A 47 1.875 -0.064 0.592 1.00 0.00 N ATOM 635 CA THR A 47 0.640 0.051 1.357 1.00 0.00 C ATOM 636 C THR A 47 0.220 -1.304 1.915 1.00 0.00 C ATOM 637 O THR A 47 0.861 -2.322 1.649 1.00 0.00 O ATOM 638 CB THR A 47 -0.473 0.622 0.478 1.00 0.00 C ATOM 639 OG1 THR A 47 -1.637 0.876 1.245 1.00 0.00 O ATOM 640 CG2 THR A 47 -0.865 -0.290 -0.665 1.00 0.00 C ATOM 0 H THR A 47 1.934 -0.905 0.018 1.00 0.00 H new ATOM 0 HA THR A 47 0.818 0.728 2.193 1.00 0.00 H new ATOM 0 HB THR A 47 -0.066 1.543 0.060 1.00 0.00 H new ATOM 0 HG1 THR A 47 -2.337 1.242 0.665 1.00 0.00 H new ATOM 0 HG21 THR A 47 -1.659 0.177 -1.247 1.00 0.00 H new ATOM 0 HG22 THR A 47 0.000 -0.464 -1.305 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.219 -1.241 -0.267 1.00 0.00 H new ATOM 648 N THR A 48 -0.862 -1.311 2.686 1.00 0.00 N ATOM 649 CA THR A 48 -1.369 -2.544 3.277 1.00 0.00 C ATOM 650 C THR A 48 -2.150 -3.358 2.248 1.00 0.00 C ATOM 651 O THR A 48 -2.981 -2.816 1.519 1.00 0.00 O ATOM 652 CB THR A 48 -2.262 -2.227 4.475 1.00 0.00 C ATOM 653 OG1 THR A 48 -1.613 -1.337 5.365 1.00 0.00 O ATOM 654 CG2 THR A 48 -2.664 -3.455 5.264 1.00 0.00 C ATOM 0 H THR A 48 -1.404 -0.478 2.916 1.00 0.00 H new ATOM 0 HA THR A 48 -0.517 -3.136 3.613 1.00 0.00 H new ATOM 0 HB THR A 48 -3.160 -1.776 4.053 1.00 0.00 H new ATOM 0 HG1 THR A 48 -2.203 -1.146 6.124 1.00 0.00 H new ATOM 0 HG21 THR A 48 -3.297 -3.159 6.100 1.00 0.00 H new ATOM 0 HG22 THR A 48 -3.213 -4.139 4.617 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.771 -3.952 5.643 1.00 0.00 H new ATOM 662 N PRO A 49 -1.894 -4.677 2.169 1.00 0.00 N ATOM 663 CA PRO A 49 -2.581 -5.557 1.218 1.00 0.00 C ATOM 664 C PRO A 49 -4.039 -5.794 1.598 1.00 0.00 C ATOM 665 O PRO A 49 -4.345 -6.128 2.743 1.00 0.00 O ATOM 666 CB PRO A 49 -1.785 -6.859 1.304 1.00 0.00 C ATOM 667 CG PRO A 49 -1.199 -6.854 2.672 1.00 0.00 C ATOM 668 CD PRO A 49 -0.919 -5.413 2.996 1.00 0.00 C ATOM 0 HA PRO A 49 -2.616 -5.129 0.216 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -2.427 -7.726 1.151 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -1.008 -6.899 0.541 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -1.890 -7.289 3.394 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -0.285 -7.447 2.707 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -1.056 -5.206 4.057 1.00 0.00 H new ATOM 0 HD3 PRO A 49 0.106 -5.138 2.748 1.00 0.00 H new ATOM 676 N VAL A 50 -4.935 -5.618 0.632 1.00 0.00 N ATOM 677 CA VAL A 50 -6.361 -5.812 0.868 1.00 0.00 C ATOM 678 C VAL A 50 -6.857 -7.100 0.212 1.00 0.00 C ATOM 679 O VAL A 50 -6.503 -7.399 -0.929 1.00 0.00 O ATOM 680 CB VAL A 50 -7.182 -4.621 0.333 1.00 0.00 C ATOM 681 CG1 VAL A 50 -6.995 -4.470 -1.169 1.00 0.00 C ATOM 682 CG2 VAL A 50 -8.655 -4.785 0.680 1.00 0.00 C ATOM 0 H VAL A 50 -4.699 -5.342 -0.321 1.00 0.00 H new ATOM 0 HA VAL A 50 -6.500 -5.884 1.947 1.00 0.00 H new ATOM 0 HB VAL A 50 -6.818 -3.713 0.813 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -7.583 -3.624 -1.526 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -5.941 -4.298 -1.389 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -7.327 -5.379 -1.670 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -9.217 -3.934 0.294 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -9.034 -5.704 0.232 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -8.770 -4.834 1.763 1.00 0.00 H new