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 Set 1.1: A 25 ASN : amide:sc= -0.548 X(o=-0.86,f=-0.59) USER MOD Set 1.2: A 26 SER OG : rot 180:sc= -0.307 USER MOD Set 2.1: A 4 SER OG : rot 180:sc= 0.218 USER MOD Set 2.2: A 35 LYS NZ :NH3+ -131:sc= -2.63! (180deg=-8.73!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= -0.0512 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 GLN :FLIP amide:sc= -0.8 F(o=-1.5,f=-0.8) 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 170:sc= -0.397 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N LYS A 3 0.698 -10.242 -5.267 1.00 0.00 N ATOM 33 CA LYS A 3 1.253 -11.132 -4.255 1.00 0.00 C ATOM 34 C LYS A 3 0.167 -12.021 -3.655 1.00 0.00 C ATOM 35 O LYS A 3 0.292 -13.245 -3.638 1.00 0.00 O ATOM 36 CB LYS A 3 1.934 -10.320 -3.151 1.00 0.00 C ATOM 37 CG LYS A 3 3.359 -10.762 -2.859 1.00 0.00 C ATOM 38 CD LYS A 3 3.993 -9.911 -1.772 1.00 0.00 C ATOM 39 CE LYS A 3 4.790 -8.755 -2.357 1.00 0.00 C ATOM 40 NZ LYS A 3 6.211 -8.778 -1.914 1.00 0.00 N ATOM 0 HA LYS A 3 1.994 -11.771 -4.736 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.940 -9.268 -3.437 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.344 -10.398 -2.238 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.361 -11.808 -2.552 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.955 -10.696 -3.769 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.216 -9.521 -1.115 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.647 -10.531 -1.159 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.749 -8.800 -3.445 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.332 -7.812 -2.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.719 -7.974 -2.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.253 -8.709 -0.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.656 -9.667 -2.220 1.00 0.00 H new ATOM 54 N SER A 4 -0.896 -11.394 -3.162 1.00 0.00 N ATOM 55 CA SER A 4 -2.003 -12.127 -2.559 1.00 0.00 C ATOM 56 C SER A 4 -3.321 -11.384 -2.754 1.00 0.00 C ATOM 57 O SER A 4 -4.243 -11.892 -3.394 1.00 0.00 O ATOM 58 CB SER A 4 -1.744 -12.344 -1.067 1.00 0.00 C ATOM 59 OG SER A 4 -1.173 -11.191 -0.475 1.00 0.00 O ATOM 0 H SER A 4 -1.014 -10.381 -3.168 1.00 0.00 H new ATOM 0 HA SER A 4 -2.077 -13.095 -3.054 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.680 -12.589 -0.564 1.00 0.00 H new ATOM 0 HB3 SER A 4 -1.077 -13.195 -0.931 1.00 0.00 H new ATOM 0 HG SER A 4 -1.019 -11.355 0.479 1.00 0.00 H new ATOM 65 N GLY A 5 -3.405 -10.180 -2.198 1.00 0.00 N ATOM 66 CA GLY A 5 -4.614 -9.389 -2.321 1.00 0.00 C ATOM 67 C GLY A 5 -4.507 -8.329 -3.395 1.00 0.00 C ATOM 68 O GLY A 5 -4.055 -8.602 -4.508 1.00 0.00 O ATOM 0 H GLY A 5 -2.657 -9.738 -1.664 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.453 -10.047 -2.547 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.831 -8.912 -1.365 1.00 0.00 H new ATOM 72 N SER A 6 -4.925 -7.116 -3.061 1.00 0.00 N ATOM 73 CA SER A 6 -4.881 -6.005 -3.997 1.00 0.00 C ATOM 74 C SER A 6 -4.687 -4.682 -3.259 1.00 0.00 C ATOM 75 O SER A 6 -4.314 -4.660 -2.087 1.00 0.00 O ATOM 76 CB SER A 6 -6.166 -5.962 -4.830 1.00 0.00 C ATOM 77 OG SER A 6 -6.932 -7.142 -4.654 1.00 0.00 O ATOM 0 H SER A 6 -5.300 -6.877 -2.143 1.00 0.00 H new ATOM 0 HA SER A 6 -4.032 -6.154 -4.664 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.760 -5.094 -4.543 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.915 -5.842 -5.884 1.00 0.00 H new ATOM 0 HG SER A 6 -7.747 -7.087 -5.196 1.00 0.00 H new ATOM 83 N CYS A 7 -4.942 -3.584 -3.961 1.00 0.00 N ATOM 84 CA CYS A 7 -4.798 -2.249 -3.387 1.00 0.00 C ATOM 85 C CYS A 7 -6.019 -1.883 -2.542 1.00 0.00 C ATOM 86 O CYS A 7 -7.150 -2.210 -2.903 1.00 0.00 O ATOM 87 CB CYS A 7 -4.609 -1.220 -4.502 1.00 0.00 C ATOM 88 SG CYS A 7 -4.321 0.479 -3.912 1.00 0.00 S ATOM 0 H CYS A 7 -5.251 -3.591 -4.933 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.920 -2.247 -2.740 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.766 -1.525 -5.123 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.493 -1.226 -5.140 1.00 0.00 H new ATOM 93 N PRO A 8 -5.811 -1.197 -1.401 1.00 0.00 N ATOM 94 CA PRO A 8 -6.905 -0.792 -0.512 1.00 0.00 C ATOM 95 C PRO A 8 -7.792 0.279 -1.139 1.00 0.00 C ATOM 96 O PRO A 8 -9.002 0.098 -1.274 1.00 0.00 O ATOM 97 CB PRO A 8 -6.190 -0.231 0.727 1.00 0.00 C ATOM 98 CG PRO A 8 -4.766 -0.653 0.592 1.00 0.00 C ATOM 99 CD PRO A 8 -4.506 -0.763 -0.881 1.00 0.00 C ATOM 0 HA PRO A 8 -7.570 -1.627 -0.290 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.275 0.855 0.771 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.630 -0.622 1.644 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.098 0.075 1.053 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.592 -1.606 1.091 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.194 0.189 -1.311 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.720 -1.485 -1.102 1.00 0.00 H new ATOM 316 N LEU A 23 9.059 4.854 -4.508 1.00 0.00 N ATOM 317 CA LEU A 23 9.955 4.069 -3.669 1.00 0.00 C ATOM 318 C LEU A 23 10.111 2.647 -4.204 1.00 0.00 C ATOM 319 O LEU A 23 11.223 2.123 -4.283 1.00 0.00 O ATOM 320 CB LEU A 23 9.444 4.039 -2.235 1.00 0.00 C ATOM 321 CG LEU A 23 10.381 4.666 -1.201 1.00 0.00 C ATOM 322 CD1 LEU A 23 9.605 5.557 -0.244 1.00 0.00 C ATOM 323 CD2 LEU A 23 11.130 3.586 -0.435 1.00 0.00 C ATOM 0 HA LEU A 23 10.935 4.545 -3.687 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.486 4.557 -2.196 1.00 0.00 H new ATOM 0 HB3 LEU A 23 9.258 3.003 -1.953 1.00 0.00 H new ATOM 0 HG LEU A 23 11.109 5.282 -1.729 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.290 5.993 0.483 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.115 6.353 -0.804 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.853 4.964 0.276 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.792 4.051 0.296 1.00 0.00 H new ATOM 0 HD22 LEU A 23 10.416 2.943 0.079 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.720 2.989 -1.131 1.00 0.00 H new ATOM 335 N CYS A 24 8.993 2.027 -4.567 1.00 0.00 N ATOM 336 CA CYS A 24 9.011 0.665 -5.091 1.00 0.00 C ATOM 337 C CYS A 24 8.733 0.647 -6.589 1.00 0.00 C ATOM 338 O CYS A 24 8.363 1.664 -7.177 1.00 0.00 O ATOM 339 CB CYS A 24 7.979 -0.200 -4.365 1.00 0.00 C ATOM 340 SG CYS A 24 6.249 0.297 -4.662 1.00 0.00 S ATOM 0 H CYS A 24 8.064 2.445 -4.508 1.00 0.00 H new ATOM 0 HA CYS A 24 10.007 0.257 -4.920 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.106 -1.237 -4.676 1.00 0.00 H new ATOM 0 HB3 CYS A 24 8.178 -0.162 -3.294 1.00 0.00 H new ATOM 345 N ASN A 25 8.911 -0.519 -7.199 1.00 0.00 N ATOM 346 CA ASN A 25 8.678 -0.682 -8.628 1.00 0.00 C ATOM 347 C ASN A 25 7.457 -1.566 -8.882 1.00 0.00 C ATOM 348 O ASN A 25 6.846 -1.504 -9.949 1.00 0.00 O ATOM 349 CB ASN A 25 9.910 -1.287 -9.302 1.00 0.00 C ATOM 350 CG ASN A 25 10.413 -2.523 -8.583 1.00 0.00 C ATOM 351 OD1 ASN A 25 10.089 -3.650 -8.960 1.00 0.00 O ATOM 352 ND2 ASN A 25 11.209 -2.319 -7.540 1.00 0.00 N ATOM 0 H ASN A 25 9.217 -1.368 -6.724 1.00 0.00 H new ATOM 0 HA ASN A 25 8.487 0.303 -9.055 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.668 -1.543 -10.333 1.00 0.00 H new ATOM 0 HB3 ASN A 25 10.705 -0.542 -9.337 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.578 -3.113 -7.017 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.452 -1.368 -7.262 1.00 0.00 H new ATOM 359 N SER A 26 7.107 -2.387 -7.894 1.00 0.00 N ATOM 360 CA SER A 26 5.970 -3.277 -8.006 1.00 0.00 C ATOM 361 C SER A 26 5.752 -4.051 -6.709 1.00 0.00 C ATOM 362 O SER A 26 6.508 -3.899 -5.746 1.00 0.00 O ATOM 363 CB SER A 26 6.173 -4.245 -9.168 1.00 0.00 C ATOM 364 OG SER A 26 7.548 -4.401 -9.468 1.00 0.00 O ATOM 0 H SER A 26 7.603 -2.449 -7.005 1.00 0.00 H new ATOM 0 HA SER A 26 5.082 -2.674 -8.196 1.00 0.00 H new ATOM 0 HB2 SER A 26 5.740 -5.214 -8.918 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.645 -3.877 -10.048 1.00 0.00 H new ATOM 0 HG SER A 26 7.651 -5.027 -10.215 1.00 0.00 H new ATOM 370 N ASP A 27 4.714 -4.882 -6.695 1.00 0.00 N ATOM 371 CA ASP A 27 4.385 -5.688 -5.521 1.00 0.00 C ATOM 372 C ASP A 27 5.636 -6.328 -4.924 1.00 0.00 C ATOM 373 O ASP A 27 5.972 -6.092 -3.764 1.00 0.00 O ATOM 374 CB ASP A 27 3.373 -6.767 -5.887 1.00 0.00 C ATOM 375 CG ASP A 27 2.508 -7.175 -4.711 1.00 0.00 C ATOM 376 OD1 ASP A 27 2.937 -6.961 -3.558 1.00 0.00 O ATOM 377 OD2 ASP A 27 1.403 -7.708 -4.943 1.00 0.00 O ATOM 0 H ASP A 27 4.084 -5.016 -7.486 1.00 0.00 H new ATOM 0 HA ASP A 27 3.948 -5.027 -4.772 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.736 -6.404 -6.694 1.00 0.00 H new ATOM 0 HB3 ASP A 27 3.901 -7.642 -6.266 1.00 0.00 H new ATOM 382 N SER A 28 6.325 -7.132 -5.728 1.00 0.00 N ATOM 383 CA SER A 28 7.543 -7.795 -5.278 1.00 0.00 C ATOM 384 C SER A 28 8.595 -6.768 -4.867 1.00 0.00 C ATOM 385 O SER A 28 9.527 -7.080 -4.126 1.00 0.00 O ATOM 386 CB SER A 28 8.097 -8.698 -6.382 1.00 0.00 C ATOM 387 OG SER A 28 7.626 -10.027 -6.239 1.00 0.00 O ATOM 0 H SER A 28 6.061 -7.339 -6.691 1.00 0.00 H new ATOM 0 HA SER A 28 7.297 -8.408 -4.411 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.804 -8.308 -7.357 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.187 -8.690 -6.350 1.00 0.00 H new ATOM 0 HG SER A 28 7.993 -10.583 -6.958 1.00 0.00 H new ATOM 393 N GLY A 29 8.437 -5.539 -5.355 1.00 0.00 N ATOM 394 CA GLY A 29 9.374 -4.482 -5.028 1.00 0.00 C ATOM 395 C GLY A 29 9.344 -4.117 -3.564 1.00 0.00 C ATOM 396 O GLY A 29 10.374 -4.125 -2.889 1.00 0.00 O ATOM 0 H GLY A 29 7.675 -5.259 -5.972 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.381 -4.797 -5.300 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.144 -3.599 -5.624 1.00 0.00 H new ATOM 400 N CYS A 30 8.159 -3.797 -3.075 1.00 0.00 N ATOM 401 CA CYS A 30 7.986 -3.425 -1.673 1.00 0.00 C ATOM 402 C CYS A 30 8.418 -4.556 -0.755 1.00 0.00 C ATOM 403 O CYS A 30 8.330 -5.729 -1.113 1.00 0.00 O ATOM 404 CB CYS A 30 6.537 -3.035 -1.394 1.00 0.00 C ATOM 405 SG CYS A 30 6.164 -1.279 -1.709 1.00 0.00 S ATOM 0 H CYS A 30 7.299 -3.786 -3.624 1.00 0.00 H new ATOM 0 HA CYS A 30 8.621 -2.562 -1.472 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.881 -3.651 -2.010 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.304 -3.264 -0.354 1.00 0.00 H new ATOM 410 N PRO A 31 8.917 -4.211 0.440 1.00 0.00 N ATOM 411 CA PRO A 31 9.391 -5.200 1.398 1.00 0.00 C ATOM 412 C PRO A 31 8.263 -5.903 2.149 1.00 0.00 C ATOM 413 O PRO A 31 7.085 -5.616 1.941 1.00 0.00 O ATOM 414 CB PRO A 31 10.241 -4.375 2.362 1.00 0.00 C ATOM 415 CG PRO A 31 9.635 -3.015 2.329 1.00 0.00 C ATOM 416 CD PRO A 31 9.085 -2.831 0.939 1.00 0.00 C ATOM 0 HA PRO A 31 9.931 -6.007 0.903 1.00 0.00 H new ATOM 0 HB2 PRO A 31 10.219 -4.794 3.368 1.00 0.00 H new ATOM 0 HB3 PRO A 31 11.285 -4.351 2.049 1.00 0.00 H new ATOM 0 HG2 PRO A 31 8.846 -2.923 3.075 1.00 0.00 H new ATOM 0 HG3 PRO A 31 10.379 -2.252 2.557 1.00 0.00 H new ATOM 0 HD2 PRO A 31 8.137 -2.292 0.952 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.768 -2.259 0.311 1.00 0.00 H new ATOM 424 N ASN A 32 8.650 -6.825 3.027 1.00 0.00 N ATOM 425 CA ASN A 32 7.702 -7.588 3.830 1.00 0.00 C ATOM 426 C ASN A 32 6.641 -8.255 2.955 1.00 0.00 C ATOM 427 O ASN A 32 6.810 -9.395 2.524 1.00 0.00 O ATOM 428 CB ASN A 32 7.047 -6.681 4.875 1.00 0.00 C ATOM 429 CG ASN A 32 8.016 -6.256 5.960 1.00 0.00 C ATOM 430 OD1 ASN A 32 8.308 -7.017 6.883 1.00 0.00 O ATOM 431 ND2 ASN A 32 8.522 -5.032 5.855 1.00 0.00 N ATOM 0 H ASN A 32 9.627 -7.063 3.201 1.00 0.00 H new ATOM 0 HA ASN A 32 8.251 -8.378 4.342 1.00 0.00 H new ATOM 0 HB2 ASN A 32 6.646 -5.795 4.383 1.00 0.00 H new ATOM 0 HB3 ASN A 32 6.204 -7.203 5.328 1.00 0.00 H new ATOM 0 HD21 ASN A 32 9.180 -4.690 6.556 1.00 0.00 H new ATOM 0 HD22 ASN A 32 8.253 -4.434 5.074 1.00 0.00 H new ATOM 438 N VAL A 33 5.553 -7.539 2.694 1.00 0.00 N ATOM 439 CA VAL A 33 4.473 -8.060 1.871 1.00 0.00 C ATOM 440 C VAL A 33 3.531 -6.935 1.461 1.00 0.00 C ATOM 441 O VAL A 33 2.335 -7.147 1.263 1.00 0.00 O ATOM 442 CB VAL A 33 3.676 -9.153 2.614 1.00 0.00 C ATOM 443 CG1 VAL A 33 2.995 -8.579 3.849 1.00 0.00 C ATOM 444 CG2 VAL A 33 2.659 -9.806 1.687 1.00 0.00 C ATOM 0 H VAL A 33 5.397 -6.593 3.043 1.00 0.00 H new ATOM 0 HA VAL A 33 4.921 -8.504 0.982 1.00 0.00 H new ATOM 0 HB VAL A 33 4.377 -9.921 2.941 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.439 -9.367 4.357 1.00 0.00 H new ATOM 0 HG12 VAL A 33 3.748 -8.173 4.524 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.310 -7.786 3.551 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.109 -10.573 2.233 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.963 -9.051 1.321 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.176 -10.262 0.843 1.00 0.00 H new ATOM 454 N GLN A 34 4.084 -5.733 1.346 1.00 0.00 N ATOM 455 CA GLN A 34 3.301 -4.565 0.971 1.00 0.00 C ATOM 456 C GLN A 34 3.180 -4.442 -0.543 1.00 0.00 C ATOM 457 O GLN A 34 4.123 -4.729 -1.278 1.00 0.00 O ATOM 458 CB GLN A 34 3.942 -3.306 1.547 1.00 0.00 C ATOM 459 CG GLN A 34 4.043 -3.328 3.059 1.00 0.00 C ATOM 460 CD GLN A 34 4.602 -2.039 3.627 1.00 0.00 C ATOM 461 OE1 GLN A 34 3.855 -0.952 3.468 1.00 0.00 O flip ATOM 462 NE2 GLN A 34 5.689 -2.020 4.202 1.00 0.00 N flip ATOM 0 H GLN A 34 5.073 -5.543 1.508 1.00 0.00 H new ATOM 0 HA GLN A 34 2.298 -4.683 1.380 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.940 -3.187 1.124 1.00 0.00 H new ATOM 0 HB3 GLN A 34 3.360 -2.437 1.240 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.055 -3.508 3.482 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.677 -4.160 3.365 1.00 0.00 H new ATOM 0 HE21 GLN A 34 6.229 -2.880 4.301 1.00 0.00 H new ATOM 0 HE22 GLN A 34 6.051 -1.144 4.580 1.00 0.00 H new ATOM 471 N LYS A 35 2.011 -4.007 -1.000 1.00 0.00 N ATOM 472 CA LYS A 35 1.756 -3.837 -2.414 1.00 0.00 C ATOM 473 C LYS A 35 2.143 -2.430 -2.850 1.00 0.00 C ATOM 474 O LYS A 35 2.403 -1.567 -2.018 1.00 0.00 O ATOM 475 CB LYS A 35 0.277 -4.082 -2.695 1.00 0.00 C ATOM 476 CG LYS A 35 -0.023 -5.479 -3.203 1.00 0.00 C ATOM 477 CD LYS A 35 0.174 -6.515 -2.109 1.00 0.00 C ATOM 478 CE LYS A 35 -0.805 -7.665 -2.253 1.00 0.00 C ATOM 479 NZ LYS A 35 -0.731 -8.610 -1.103 1.00 0.00 N ATOM 0 H LYS A 35 1.222 -3.765 -0.400 1.00 0.00 H new ATOM 0 HA LYS A 35 2.355 -4.554 -2.976 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.291 -3.907 -1.781 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.070 -3.355 -3.430 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.049 -5.523 -3.569 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.627 -5.709 -4.047 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.194 -6.897 -2.147 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.045 -6.046 -1.134 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.818 -7.271 -2.333 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.598 -8.203 -3.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.659 -9.585 -1.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.106 -8.390 -0.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.588 -8.516 -0.521 1.00 0.00 H new ATOM 493 N CYS A 36 2.179 -2.201 -4.153 1.00 0.00 N ATOM 494 CA CYS A 36 2.534 -0.887 -4.675 1.00 0.00 C ATOM 495 C CYS A 36 1.334 -0.225 -5.343 1.00 0.00 C ATOM 496 O CYS A 36 0.836 -0.705 -6.362 1.00 0.00 O ATOM 497 CB CYS A 36 3.690 -0.998 -5.669 1.00 0.00 C ATOM 498 SG CYS A 36 5.278 -1.468 -4.912 1.00 0.00 S ATOM 0 H CYS A 36 1.969 -2.900 -4.865 1.00 0.00 H new ATOM 0 HA CYS A 36 2.849 -0.267 -3.836 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.431 -1.733 -6.431 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.811 -0.042 -6.178 1.00 0.00 H new ATOM 503 N CYS A 37 0.877 0.880 -4.764 1.00 0.00 N ATOM 504 CA CYS A 37 -0.262 1.609 -5.304 1.00 0.00 C ATOM 505 C CYS A 37 0.066 3.089 -5.460 1.00 0.00 C ATOM 506 O CYS A 37 1.195 3.517 -5.217 1.00 0.00 O ATOM 507 CB CYS A 37 -1.482 1.436 -4.398 1.00 0.00 C ATOM 508 SG CYS A 37 -3.059 1.263 -5.295 1.00 0.00 S ATOM 0 H CYS A 37 1.279 1.290 -3.921 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.490 1.200 -6.288 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.334 0.556 -3.772 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.549 2.294 -3.730 1.00 0.00 H new ATOM 593 N MET A 44 4.340 5.113 -6.756 1.00 0.00 N ATOM 594 CA MET A 44 4.331 3.700 -6.401 1.00 0.00 C ATOM 595 C MET A 44 4.910 3.488 -5.007 1.00 0.00 C ATOM 596 O MET A 44 6.099 3.211 -4.853 1.00 0.00 O ATOM 597 CB MET A 44 5.127 2.890 -7.426 1.00 0.00 C ATOM 598 CG MET A 44 4.325 2.518 -8.663 1.00 0.00 C ATOM 599 SD MET A 44 3.016 1.328 -8.310 1.00 0.00 S ATOM 600 CE MET A 44 2.030 1.456 -9.800 1.00 0.00 C ATOM 0 HA MET A 44 3.297 3.356 -6.402 1.00 0.00 H new ATOM 0 HB2 MET A 44 6.002 3.464 -7.730 1.00 0.00 H new ATOM 0 HB3 MET A 44 5.492 1.979 -6.952 1.00 0.00 H new ATOM 0 HG2 MET A 44 3.886 3.419 -9.091 1.00 0.00 H new ATOM 0 HG3 MET A 44 4.996 2.102 -9.415 1.00 0.00 H new ATOM 0 HE1 MET A 44 1.180 0.778 -9.733 1.00 0.00 H new ATOM 0 HE2 MET A 44 1.670 2.479 -9.911 1.00 0.00 H new ATOM 0 HE3 MET A 44 2.639 1.190 -10.664 1.00 0.00 H new ATOM 610 N THR A 45 4.061 3.621 -3.993 1.00 0.00 N ATOM 611 CA THR A 45 4.488 3.447 -2.609 1.00 0.00 C ATOM 612 C THR A 45 3.905 2.167 -2.019 1.00 0.00 C ATOM 613 O THR A 45 2.986 1.575 -2.586 1.00 0.00 O ATOM 614 CB THR A 45 4.062 4.651 -1.767 1.00 0.00 C ATOM 615 OG1 THR A 45 2.710 4.986 -2.020 1.00 0.00 O ATOM 616 CG2 THR A 45 4.898 5.886 -2.024 1.00 0.00 C ATOM 0 H THR A 45 3.073 3.849 -4.104 1.00 0.00 H new ATOM 0 HA THR A 45 5.575 3.370 -2.596 1.00 0.00 H new ATOM 0 HB THR A 45 4.205 4.345 -0.731 1.00 0.00 H new ATOM 0 HG1 THR A 45 2.456 5.757 -1.471 1.00 0.00 H new ATOM 0 HG21 THR A 45 4.543 6.703 -1.395 1.00 0.00 H new ATOM 0 HG22 THR A 45 5.941 5.674 -1.790 1.00 0.00 H new ATOM 0 HG23 THR A 45 4.812 6.172 -3.072 1.00 0.00 H new ATOM 624 N CYS A 46 4.442 1.744 -0.877 1.00 0.00 N ATOM 625 CA CYS A 46 3.968 0.536 -0.219 1.00 0.00 C ATOM 626 C CYS A 46 2.652 0.789 0.503 1.00 0.00 C ATOM 627 O CYS A 46 2.471 1.818 1.154 1.00 0.00 O ATOM 628 CB CYS A 46 5.005 0.016 0.775 1.00 0.00 C ATOM 629 SG CYS A 46 6.630 -0.350 0.035 1.00 0.00 S ATOM 0 H CYS A 46 5.203 2.220 -0.392 1.00 0.00 H new ATOM 0 HA CYS A 46 3.807 -0.217 -0.991 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.136 0.755 1.566 1.00 0.00 H new ATOM 0 HB3 CYS A 46 4.620 -0.889 1.245 1.00 0.00 H new ATOM 634 N THR A 47 1.742 -0.161 0.375 1.00 0.00 N ATOM 635 CA THR A 47 0.433 -0.065 1.006 1.00 0.00 C ATOM 636 C THR A 47 0.003 -1.417 1.568 1.00 0.00 C ATOM 637 O THR A 47 0.354 -2.465 1.025 1.00 0.00 O ATOM 638 CB THR A 47 -0.603 0.436 -0.001 1.00 0.00 C ATOM 639 OG1 THR A 47 -1.850 0.661 0.630 1.00 0.00 O ATOM 640 CG2 THR A 47 -0.835 -0.521 -1.150 1.00 0.00 C ATOM 0 H THR A 47 1.886 -1.015 -0.164 1.00 0.00 H new ATOM 0 HA THR A 47 0.502 0.646 1.830 1.00 0.00 H new ATOM 0 HB THR A 47 -0.190 1.363 -0.400 1.00 0.00 H new ATOM 0 HG1 THR A 47 -2.449 1.130 0.012 1.00 0.00 H new ATOM 0 HG21 THR A 47 -1.581 -0.104 -1.826 1.00 0.00 H new ATOM 0 HG22 THR A 47 0.099 -0.674 -1.690 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.191 -1.476 -0.762 1.00 0.00 H new ATOM 648 N THR A 48 -0.757 -1.387 2.658 1.00 0.00 N ATOM 649 CA THR A 48 -1.231 -2.612 3.291 1.00 0.00 C ATOM 650 C THR A 48 -2.055 -3.448 2.312 1.00 0.00 C ATOM 651 O THR A 48 -2.972 -2.938 1.672 1.00 0.00 O ATOM 652 CB THR A 48 -2.069 -2.280 4.524 1.00 0.00 C ATOM 653 OG1 THR A 48 -1.329 -1.484 5.433 1.00 0.00 O ATOM 654 CG2 THR A 48 -2.551 -3.504 5.271 1.00 0.00 C ATOM 0 H THR A 48 -1.057 -0.529 3.121 1.00 0.00 H new ATOM 0 HA THR A 48 -0.361 -3.194 3.596 1.00 0.00 H new ATOM 0 HB THR A 48 -2.938 -1.743 4.145 1.00 0.00 H new ATOM 0 HG1 THR A 48 -1.883 -1.280 6.215 1.00 0.00 H new ATOM 0 HG21 THR A 48 -3.139 -3.195 6.135 1.00 0.00 H new ATOM 0 HG22 THR A 48 -3.168 -4.114 4.611 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.693 -4.087 5.606 1.00 0.00 H new ATOM 662 N PRO A 49 -1.740 -4.750 2.181 1.00 0.00 N ATOM 663 CA PRO A 49 -2.462 -5.646 1.271 1.00 0.00 C ATOM 664 C PRO A 49 -3.880 -5.937 1.752 1.00 0.00 C ATOM 665 O PRO A 49 -4.086 -6.352 2.892 1.00 0.00 O ATOM 666 CB PRO A 49 -1.620 -6.922 1.288 1.00 0.00 C ATOM 667 CG PRO A 49 -0.924 -6.898 2.604 1.00 0.00 C ATOM 668 CD PRO A 49 -0.660 -5.449 2.903 1.00 0.00 C ATOM 0 HA PRO A 49 -2.581 -5.211 0.278 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -2.244 -7.810 1.186 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -0.907 -6.937 0.463 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -1.540 -7.351 3.380 1.00 0.00 H new ATOM 0 HG3 PRO A 49 0.006 -7.465 2.564 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -0.695 -5.246 3.973 1.00 0.00 H new ATOM 0 HD3 PRO A 49 0.324 -5.139 2.552 1.00 0.00 H new ATOM 676 N VAL A 50 -4.854 -5.719 0.875 1.00 0.00 N ATOM 677 CA VAL A 50 -6.252 -5.961 1.213 1.00 0.00 C ATOM 678 C VAL A 50 -6.777 -7.216 0.516 1.00 0.00 C ATOM 679 O VAL A 50 -6.527 -7.424 -0.671 1.00 0.00 O ATOM 680 CB VAL A 50 -7.138 -4.758 0.830 1.00 0.00 C ATOM 681 CG1 VAL A 50 -7.102 -4.518 -0.672 1.00 0.00 C ATOM 682 CG2 VAL A 50 -8.566 -4.971 1.309 1.00 0.00 C ATOM 0 H VAL A 50 -4.702 -5.376 -0.073 1.00 0.00 H new ATOM 0 HA VAL A 50 -6.299 -6.105 2.292 1.00 0.00 H new ATOM 0 HB VAL A 50 -6.741 -3.871 1.324 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -7.734 -3.665 -0.919 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -6.078 -4.313 -0.983 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -7.469 -5.404 -1.191 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -9.176 -4.112 1.029 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -8.974 -5.871 0.848 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -8.573 -5.084 2.393 1.00 0.00 H new