USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 97 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 4 CYS SG : rot 97:sc= -6.24! USER MOD Set 1.2: A 7 CYS SG : rot 1:sc= -0.74 USER MOD Set 1.3: A 20 HIS : no HD1:sc= -5.26! C(o=-18!,f=-19!) USER MOD Set 1.4: A 24 HIS : no HE2:sc= -6.1! C(o=-18!,f=-24!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 21:sc= 0.255 USER MOD ----------------------------------------------------------------- ATOM 59 N CYS A 4 5.487 2.257 -1.243 1.00 0.00 N ATOM 60 CA CYS A 4 5.074 0.906 -1.536 1.00 0.00 C ATOM 61 C CYS A 4 6.237 -0.059 -1.708 1.00 0.00 C ATOM 62 O CYS A 4 7.296 0.296 -2.233 1.00 0.00 O ATOM 63 CB CYS A 4 4.234 0.970 -2.770 1.00 0.00 C ATOM 64 SG CYS A 4 3.902 -0.623 -3.501 1.00 0.00 S ATOM 0 HA CYS A 4 4.512 0.510 -0.690 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.287 1.453 -2.529 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.734 1.600 -3.506 1.00 0.00 H new ATOM 0 HG CYS A 4 2.735 -1.044 -3.112 1.00 0.00 H new ATOM 69 N PRO A 5 6.014 -1.305 -1.247 1.00 0.00 N ATOM 70 CA PRO A 5 7.012 -2.381 -1.286 1.00 0.00 C ATOM 71 C PRO A 5 7.014 -3.250 -2.554 1.00 0.00 C ATOM 72 O PRO A 5 8.020 -3.899 -2.856 1.00 0.00 O ATOM 73 CB PRO A 5 6.530 -3.191 -0.094 1.00 0.00 C ATOM 74 CG PRO A 5 5.056 -3.194 -0.277 1.00 0.00 C ATOM 75 CD PRO A 5 4.753 -1.772 -0.580 1.00 0.00 C ATOM 0 HA PRO A 5 8.035 -2.005 -1.272 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.941 -4.201 -0.098 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.820 -2.732 0.851 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.752 -3.853 -1.090 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.539 -3.534 0.620 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.887 -1.672 -1.235 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.537 -1.202 0.324 1.00 0.00 H new ATOM 83 N GLU A 6 5.895 -3.255 -3.284 1.00 0.00 N ATOM 84 CA GLU A 6 5.779 -4.109 -4.476 1.00 0.00 C ATOM 85 C GLU A 6 5.458 -3.312 -5.751 1.00 0.00 C ATOM 86 O GLU A 6 5.766 -3.773 -6.854 1.00 0.00 O ATOM 87 CB GLU A 6 4.764 -5.245 -4.208 1.00 0.00 C ATOM 88 CG GLU A 6 4.424 -6.122 -5.414 1.00 0.00 C ATOM 89 CD GLU A 6 5.511 -7.132 -5.743 1.00 0.00 C ATOM 90 OE1 GLU A 6 6.413 -6.794 -6.537 1.00 0.00 O ATOM 91 OE2 GLU A 6 5.458 -8.258 -5.204 1.00 0.00 O1- ATOM 0 H GLU A 6 5.070 -2.691 -3.079 1.00 0.00 H new ATOM 0 HA GLU A 6 6.753 -4.560 -4.667 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.159 -5.882 -3.417 1.00 0.00 H new ATOM 0 HB3 GLU A 6 3.842 -4.803 -3.831 1.00 0.00 H new ATOM 0 HG2 GLU A 6 3.491 -6.652 -5.219 1.00 0.00 H new ATOM 0 HG3 GLU A 6 4.253 -5.485 -6.282 1.00 0.00 H new ATOM 98 N CYS A 7 4.851 -2.133 -5.601 1.00 0.00 N ATOM 99 CA CYS A 7 4.539 -1.285 -6.765 1.00 0.00 C ATOM 100 C CYS A 7 4.813 0.204 -6.483 1.00 0.00 C ATOM 101 O CYS A 7 4.152 0.801 -5.644 1.00 0.00 O ATOM 102 CB CYS A 7 3.120 -1.486 -7.338 1.00 0.00 C ATOM 103 SG CYS A 7 1.778 -0.534 -6.570 1.00 0.00 S ATOM 0 H CYS A 7 4.567 -1.744 -4.702 1.00 0.00 H new ATOM 0 HA CYS A 7 5.224 -1.623 -7.543 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.145 -1.240 -8.400 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.871 -2.544 -7.262 1.00 0.00 H new ATOM 0 HG CYS A 7 2.263 0.213 -5.623 1.00 0.00 H new ATOM 108 N PRO A 8 5.787 0.824 -7.214 1.00 0.00 N ATOM 109 CA PRO A 8 6.189 2.249 -7.060 1.00 0.00 C ATOM 110 C PRO A 8 5.046 3.273 -7.214 1.00 0.00 C ATOM 111 O PRO A 8 5.190 4.295 -7.897 1.00 0.00 O ATOM 112 CB PRO A 8 7.235 2.441 -8.169 1.00 0.00 C ATOM 113 CG PRO A 8 7.746 1.081 -8.461 1.00 0.00 C ATOM 114 CD PRO A 8 6.584 0.159 -8.245 1.00 0.00 C ATOM 0 HA PRO A 8 6.550 2.433 -6.048 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.790 2.893 -9.055 1.00 0.00 H new ATOM 0 HB3 PRO A 8 8.038 3.102 -7.843 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.116 1.012 -9.484 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.577 0.825 -7.804 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.012 0.018 -9.162 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.913 -0.828 -7.919 1.00 0.00 H new ATOM 122 N LYS A 9 3.918 2.993 -6.552 1.00 0.00 N ATOM 123 CA LYS A 9 2.761 3.875 -6.540 1.00 0.00 C ATOM 124 C LYS A 9 3.033 5.149 -5.733 1.00 0.00 C ATOM 125 O LYS A 9 2.638 6.227 -6.174 1.00 0.00 O ATOM 126 CB LYS A 9 1.513 3.108 -6.075 1.00 0.00 C ATOM 127 CG LYS A 9 0.289 3.286 -6.979 1.00 0.00 C ATOM 128 CD LYS A 9 -0.298 4.698 -6.935 1.00 0.00 C ATOM 129 CE LYS A 9 -1.013 5.041 -8.232 1.00 0.00 C ATOM 130 NZ LYS A 9 -1.583 6.416 -8.206 1.00 0.00 N1+ ATOM 0 H LYS A 9 3.788 2.140 -6.008 1.00 0.00 H new ATOM 0 HA LYS A 9 2.562 4.214 -7.557 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.755 2.047 -6.015 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.256 3.433 -5.067 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.567 3.048 -8.006 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.479 2.572 -6.683 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.995 4.778 -6.101 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.499 5.420 -6.755 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.316 4.953 -9.065 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.812 4.320 -8.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.062 6.610 -9.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.268 6.493 -7.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.818 7.106 -8.064 1.00 0.00 H new ATOM 260 N HIS A 16 -1.992 5.128 4.726 1.00 0.00 N ATOM 261 CA HIS A 16 -2.634 4.994 3.411 1.00 0.00 C ATOM 262 C HIS A 16 -2.062 3.811 2.634 1.00 0.00 C ATOM 263 O HIS A 16 -2.799 3.120 1.933 1.00 0.00 O ATOM 264 CB HIS A 16 -2.470 6.283 2.600 1.00 0.00 C ATOM 265 CG HIS A 16 -3.351 7.407 3.061 1.00 0.00 C ATOM 266 ND1 HIS A 16 -4.336 7.960 2.270 1.00 0.00 N ATOM 267 CD2 HIS A 16 -3.389 8.086 4.235 1.00 0.00 C ATOM 268 CE1 HIS A 16 -4.939 8.931 2.936 1.00 0.00 C ATOM 269 NE2 HIS A 16 -4.384 9.026 4.129 1.00 0.00 N ATOM 0 HA HIS A 16 -3.696 4.812 3.577 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -1.430 6.604 2.653 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.685 6.072 1.553 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -2.755 7.918 5.093 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.749 9.542 2.566 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.651 9.690 4.855 1.00 0.00 H new ATOM 278 N LEU A 17 -0.737 3.598 2.755 1.00 0.00 N ATOM 279 CA LEU A 17 -0.072 2.476 2.111 1.00 0.00 C ATOM 280 C LEU A 17 -0.371 1.161 2.825 1.00 0.00 C ATOM 281 O LEU A 17 -0.430 0.130 2.178 1.00 0.00 O ATOM 282 CB LEU A 17 1.451 2.661 2.045 1.00 0.00 C ATOM 283 CG LEU A 17 2.231 1.443 1.507 1.00 0.00 C ATOM 284 CD1 LEU A 17 2.130 1.331 -0.007 1.00 0.00 C ATOM 285 CD2 LEU A 17 3.674 1.495 1.946 1.00 0.00 C ATOM 0 H LEU A 17 -0.115 4.197 3.297 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.468 2.441 1.096 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.671 3.522 1.414 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.817 2.896 3.044 1.00 0.00 H new ATOM 0 HG LEU A 17 1.773 0.549 1.931 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.693 0.461 -0.346 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.084 1.222 -0.295 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.541 2.230 -0.467 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.205 0.627 1.555 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.138 2.405 1.565 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.723 1.491 3.035 1.00 0.00 H new ATOM 297 N SER A 18 -0.486 1.191 4.161 1.00 0.00 N ATOM 298 CA SER A 18 -0.802 -0.020 4.934 1.00 0.00 C ATOM 299 C SER A 18 -2.101 -0.639 4.419 1.00 0.00 C ATOM 300 O SER A 18 -2.112 -1.791 3.975 1.00 0.00 O ATOM 301 CB SER A 18 -0.905 0.288 6.432 1.00 0.00 C ATOM 302 OG SER A 18 0.348 0.689 6.957 1.00 0.00 O ATOM 0 H SER A 18 -0.366 2.032 4.725 1.00 0.00 H new ATOM 0 HA SER A 18 0.010 -0.735 4.801 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.640 1.076 6.595 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.260 -0.594 6.964 1.00 0.00 H new ATOM 0 HG SER A 18 0.255 0.881 7.913 1.00 0.00 H new ATOM 333 N HIS A 20 -3.272 0.682 0.924 1.00 0.00 N ATOM 334 CA HIS A 20 -2.627 0.393 -0.351 1.00 0.00 C ATOM 335 C HIS A 20 -2.129 -1.058 -0.485 1.00 0.00 C ATOM 336 O HIS A 20 -2.232 -1.669 -1.549 1.00 0.00 O ATOM 337 CB HIS A 20 -1.461 1.326 -0.539 1.00 0.00 C ATOM 338 CG HIS A 20 -0.792 1.093 -1.830 1.00 0.00 C ATOM 339 ND1 HIS A 20 -1.210 1.621 -3.024 1.00 0.00 N ATOM 340 CD2 HIS A 20 0.238 0.280 -2.109 1.00 0.00 C ATOM 341 CE1 HIS A 20 -0.434 1.107 -3.975 1.00 0.00 C ATOM 342 NE2 HIS A 20 0.462 0.301 -3.455 1.00 0.00 N ATOM 0 HA HIS A 20 -3.387 0.537 -1.119 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.807 2.358 -0.487 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.747 1.188 0.273 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.798 -0.296 -1.387 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.528 1.323 -5.029 1.00 0.00 H new ATOM 0 HE2 HIS A 20 1.186 -0.211 -3.959 1.00 0.00 H new ATOM 350 N ILE A 21 -1.540 -1.570 0.576 1.00 0.00 N ATOM 351 CA ILE A 21 -0.985 -2.902 0.560 1.00 0.00 C ATOM 352 C ILE A 21 -1.924 -3.926 1.197 1.00 0.00 C ATOM 353 O ILE A 21 -1.719 -5.131 1.054 1.00 0.00 O ATOM 354 CB ILE A 21 0.451 -2.931 1.158 1.00 0.00 C ATOM 355 CG1 ILE A 21 0.486 -2.732 2.685 1.00 0.00 C ATOM 356 CG2 ILE A 21 1.311 -1.910 0.476 1.00 0.00 C ATOM 357 CD1 ILE A 21 0.579 -4.026 3.468 1.00 0.00 C ATOM 0 H ILE A 21 -1.434 -1.078 1.463 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.887 -3.203 -0.483 1.00 0.00 H new ATOM 0 HB ILE A 21 0.845 -3.931 0.975 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.338 -2.102 2.941 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.411 -2.196 2.993 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.314 -1.937 0.901 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.362 -2.131 -0.590 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.883 -0.918 0.621 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.599 -3.805 4.535 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.286 -4.650 3.243 1.00 0.00 H new ATOM 0 HD13 ILE A 21 1.491 -4.555 3.190 1.00 0.00 H new ATOM 394 N THR A 23 -4.610 -3.404 -0.359 1.00 0.00 N ATOM 395 CA THR A 23 -4.733 -3.498 -1.820 1.00 0.00 C ATOM 396 C THR A 23 -3.761 -4.527 -2.371 1.00 0.00 C ATOM 397 O THR A 23 -4.149 -5.350 -3.207 1.00 0.00 O ATOM 398 CB THR A 23 -4.558 -2.131 -2.545 1.00 0.00 C ATOM 399 OG1 THR A 23 -5.155 -1.084 -1.769 1.00 0.00 O ATOM 400 CG2 THR A 23 -5.205 -2.156 -3.923 1.00 0.00 C ATOM 0 HA THR A 23 -5.754 -3.821 -2.023 1.00 0.00 H new ATOM 0 HB THR A 23 -3.490 -1.947 -2.659 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.241 -1.375 -0.837 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.068 -1.189 -4.407 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.741 -2.934 -4.529 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.270 -2.363 -3.821 1.00 0.00 H new ATOM 408 N HIS A 24 -2.494 -4.484 -1.916 1.00 0.00 N ATOM 409 CA HIS A 24 -1.503 -5.492 -2.337 1.00 0.00 C ATOM 410 C HIS A 24 -1.955 -6.856 -1.874 1.00 0.00 C ATOM 411 O HIS A 24 -1.654 -7.898 -2.462 1.00 0.00 O ATOM 412 CB HIS A 24 -0.118 -5.185 -1.786 1.00 0.00 C ATOM 413 CG HIS A 24 0.668 -4.253 -2.645 1.00 0.00 C ATOM 414 ND1 HIS A 24 1.610 -4.651 -3.585 1.00 0.00 N ATOM 415 CD2 HIS A 24 0.604 -2.908 -2.745 1.00 0.00 C ATOM 416 CE1 HIS A 24 2.041 -3.545 -4.200 1.00 0.00 C ATOM 417 NE2 HIS A 24 1.459 -2.507 -3.740 1.00 0.00 N ATOM 0 H HIS A 24 -2.138 -3.778 -1.271 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.433 -5.471 -3.425 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -0.219 -4.752 -0.791 1.00 0.00 H new ATOM 0 HB3 HIS A 24 0.435 -6.117 -1.674 1.00 0.00 H new ATOM 0 HD1 HIS A 24 1.915 -5.606 -3.771 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.015 -2.258 -2.144 1.00 0.00 H new ATOM 0 HE1 HIS A 24 2.784 -3.532 -4.983 1.00 0.00 H new