USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 117 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 31 HIS : no HE2:sc= -8.23! C(o=-8.2!,f=-9.4!) USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 20 -9.239 9.843 -3.401 1.00 0.00 N ATOM 40 CA VAL A 20 -10.545 9.203 -3.516 1.00 0.00 C ATOM 41 C VAL A 20 -10.626 7.976 -2.611 1.00 0.00 C ATOM 42 O VAL A 20 -9.608 7.347 -2.320 1.00 0.00 O ATOM 43 CB VAL A 20 -10.830 8.777 -4.973 1.00 0.00 C ATOM 44 CG1 VAL A 20 -11.239 9.976 -5.816 1.00 0.00 C ATOM 45 CG2 VAL A 20 -9.614 8.088 -5.571 1.00 0.00 C ATOM 0 HA VAL A 20 -11.294 9.932 -3.207 1.00 0.00 H new ATOM 0 HB VAL A 20 -11.659 8.070 -4.968 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -11.435 9.652 -6.838 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -12.141 10.424 -5.398 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -10.435 10.712 -5.816 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -9.831 7.794 -6.598 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -8.766 8.773 -5.561 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.372 7.202 -4.983 1.00 0.00 H new ATOM 55 N PRO A 21 -11.835 7.614 -2.147 1.00 0.00 N ATOM 56 CA PRO A 21 -12.028 6.457 -1.275 1.00 0.00 C ATOM 57 C PRO A 21 -11.122 5.286 -1.648 1.00 0.00 C ATOM 58 O PRO A 21 -10.840 4.419 -0.820 1.00 0.00 O ATOM 59 CB PRO A 21 -13.495 6.108 -1.509 1.00 0.00 C ATOM 60 CG PRO A 21 -14.150 7.425 -1.760 1.00 0.00 C ATOM 61 CD PRO A 21 -13.113 8.299 -2.432 1.00 0.00 C ATOM 0 HA PRO A 21 -11.781 6.670 -0.235 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -13.614 5.436 -2.359 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -13.928 5.607 -0.643 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -15.028 7.307 -2.395 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -14.490 7.874 -0.826 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -13.293 8.380 -3.504 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -13.122 9.312 -2.029 1.00 0.00 H new ATOM 69 N ALA A 22 -10.666 5.270 -2.896 1.00 0.00 N ATOM 70 CA ALA A 22 -9.789 4.206 -3.375 1.00 0.00 C ATOM 71 C ALA A 22 -8.356 4.425 -2.898 1.00 0.00 C ATOM 72 O ALA A 22 -7.769 3.560 -2.247 1.00 0.00 O ATOM 73 CB ALA A 22 -9.835 4.126 -4.894 1.00 0.00 C ATOM 0 H ALA A 22 -10.888 5.980 -3.594 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.144 3.261 -2.963 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -9.176 3.328 -5.236 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.855 3.918 -5.217 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.507 5.075 -5.318 1.00 0.00 H new ATOM 79 N GLU A 23 -7.801 5.590 -3.222 1.00 0.00 N ATOM 80 CA GLU A 23 -6.436 5.931 -2.826 1.00 0.00 C ATOM 81 C GLU A 23 -6.443 6.910 -1.657 1.00 0.00 C ATOM 82 O GLU A 23 -7.204 7.878 -1.648 1.00 0.00 O ATOM 83 CB GLU A 23 -5.673 6.533 -4.008 1.00 0.00 C ATOM 84 CG GLU A 23 -6.461 7.588 -4.769 1.00 0.00 C ATOM 85 CD GLU A 23 -5.568 8.542 -5.539 1.00 0.00 C ATOM 86 OE1 GLU A 23 -4.423 8.159 -5.856 1.00 0.00 O ATOM 87 OE2 GLU A 23 -6.016 9.674 -5.824 1.00 0.00 O ATOM 0 H GLU A 23 -8.276 6.316 -3.759 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.934 5.016 -2.510 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.747 6.977 -3.643 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.395 5.734 -4.695 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.144 7.096 -5.462 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.073 8.155 -4.067 1.00 0.00 H new ATOM 94 N CYS A 24 -5.588 6.651 -0.671 1.00 0.00 N ATOM 95 CA CYS A 24 -5.488 7.505 0.509 1.00 0.00 C ATOM 96 C CYS A 24 -4.244 8.386 0.440 1.00 0.00 C ATOM 97 O CYS A 24 -3.431 8.256 -0.473 1.00 0.00 O ATOM 98 CB CYS A 24 -5.450 6.650 1.777 1.00 0.00 C ATOM 99 SG CYS A 24 -6.902 5.569 1.989 1.00 0.00 S ATOM 0 H CYS A 24 -4.952 5.853 -0.666 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.366 8.150 0.537 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.551 6.034 1.760 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.370 7.307 2.643 1.00 0.00 H new ATOM 104 N PHE A 25 -4.106 9.283 1.411 1.00 0.00 N ATOM 105 CA PHE A 25 -2.962 10.188 1.459 1.00 0.00 C ATOM 106 C PHE A 25 -1.702 9.453 1.907 1.00 0.00 C ATOM 107 O PHE A 25 -1.776 8.431 2.589 1.00 0.00 O ATOM 108 CB PHE A 25 -3.250 11.354 2.407 1.00 0.00 C ATOM 109 CG PHE A 25 -2.339 12.533 2.201 1.00 0.00 C ATOM 110 CD1 PHE A 25 -2.364 13.241 1.010 1.00 0.00 C ATOM 111 CD2 PHE A 25 -1.460 12.935 3.197 1.00 0.00 C ATOM 112 CE1 PHE A 25 -1.530 14.326 0.814 1.00 0.00 C ATOM 113 CE2 PHE A 25 -0.624 14.020 3.005 1.00 0.00 C ATOM 114 CZ PHE A 25 -0.659 14.715 1.813 1.00 0.00 C ATOM 0 H PHE A 25 -4.771 9.403 2.175 1.00 0.00 H new ATOM 0 HA PHE A 25 -2.795 10.576 0.454 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.283 11.675 2.272 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.156 11.007 3.436 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.043 12.942 0.225 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -1.428 12.395 4.132 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.559 14.869 -0.119 1.00 0.00 H new ATOM 0 HE2 PHE A 25 0.056 14.323 3.787 1.00 0.00 H new ATOM 0 HZ PHE A 25 -0.006 15.562 1.662 1.00 0.00 H new ATOM 124 N ASP A 26 -0.545 9.983 1.518 1.00 0.00 N ATOM 125 CA ASP A 26 0.735 9.381 1.878 1.00 0.00 C ATOM 126 C ASP A 26 1.846 10.426 1.873 1.00 0.00 C ATOM 127 O ASP A 26 1.946 11.236 0.952 1.00 0.00 O ATOM 128 CB ASP A 26 1.080 8.247 0.911 1.00 0.00 C ATOM 129 CG ASP A 26 2.464 7.679 1.156 1.00 0.00 C ATOM 130 OD1 ASP A 26 3.437 8.463 1.157 1.00 0.00 O ATOM 131 OD2 ASP A 26 2.576 6.450 1.348 1.00 0.00 O ATOM 0 H ASP A 26 -0.468 10.829 0.953 1.00 0.00 H new ATOM 0 HA ASP A 26 0.647 8.974 2.885 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.341 7.452 1.010 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.017 8.615 -0.113 1.00 0.00 H new ATOM 136 N LEU A 27 2.678 10.404 2.911 1.00 0.00 N ATOM 137 CA LEU A 27 3.782 11.351 3.030 1.00 0.00 C ATOM 138 C LEU A 27 5.024 10.841 2.307 1.00 0.00 C ATOM 139 O LEU A 27 5.756 11.614 1.689 1.00 0.00 O ATOM 140 CB LEU A 27 4.104 11.603 4.506 1.00 0.00 C ATOM 141 CG LEU A 27 2.884 11.797 5.410 1.00 0.00 C ATOM 142 CD1 LEU A 27 3.317 12.167 6.819 1.00 0.00 C ATOM 143 CD2 LEU A 27 1.962 12.863 4.837 1.00 0.00 C ATOM 0 H LEU A 27 2.608 9.740 3.682 1.00 0.00 H new ATOM 0 HA LEU A 27 3.475 12.287 2.563 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.687 10.763 4.884 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.736 12.488 4.579 1.00 0.00 H new ATOM 0 HG LEU A 27 2.336 10.856 5.456 1.00 0.00 H new ATOM 0 HD11 LEU A 27 2.436 12.301 7.447 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.938 11.371 7.230 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.888 13.095 6.792 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.100 12.988 5.492 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.501 13.808 4.761 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.624 12.558 3.847 1.00 0.00 H new ATOM 155 N LEU A 28 5.260 9.535 2.390 1.00 0.00 N ATOM 156 CA LEU A 28 6.416 8.922 1.745 1.00 0.00 C ATOM 157 C LEU A 28 6.501 9.326 0.276 1.00 0.00 C ATOM 158 O LEU A 28 7.539 9.159 -0.364 1.00 0.00 O ATOM 159 CB LEU A 28 6.345 7.398 1.861 1.00 0.00 C ATOM 160 CG LEU A 28 6.405 6.849 3.290 1.00 0.00 C ATOM 161 CD1 LEU A 28 7.694 7.275 3.976 1.00 0.00 C ATOM 162 CD2 LEU A 28 5.194 7.310 4.092 1.00 0.00 C ATOM 0 H LEU A 28 4.665 8.880 2.898 1.00 0.00 H new ATOM 0 HA LEU A 28 7.312 9.278 2.254 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.420 7.057 1.396 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.167 6.967 1.289 1.00 0.00 H new ATOM 0 HG LEU A 28 6.389 5.760 3.238 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.716 6.875 4.990 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.548 6.893 3.416 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.743 8.363 4.015 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.254 6.910 5.104 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.178 8.399 4.132 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.283 6.951 3.614 1.00 0.00 H new ATOM 174 N VAL A 29 5.401 9.854 -0.253 1.00 0.00 N ATOM 175 CA VAL A 29 5.346 10.280 -1.649 1.00 0.00 C ATOM 176 C VAL A 29 4.569 11.587 -1.793 1.00 0.00 C ATOM 177 O VAL A 29 4.295 12.040 -2.904 1.00 0.00 O ATOM 178 CB VAL A 29 4.702 9.190 -2.534 1.00 0.00 C ATOM 179 CG1 VAL A 29 5.763 8.245 -3.080 1.00 0.00 C ATOM 180 CG2 VAL A 29 3.655 8.417 -1.743 1.00 0.00 C ATOM 0 H VAL A 29 4.534 9.998 0.265 1.00 0.00 H new ATOM 0 HA VAL A 29 6.371 10.443 -1.982 1.00 0.00 H new ATOM 0 HB VAL A 29 4.212 9.676 -3.377 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.289 7.485 -3.701 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.478 8.808 -3.679 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.283 7.764 -2.251 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.210 7.652 -2.379 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.126 7.943 -0.882 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.879 9.102 -1.401 1.00 0.00 H new ATOM 190 N ARG A 30 4.228 12.191 -0.660 1.00 0.00 N ATOM 191 CA ARG A 30 3.495 13.454 -0.647 1.00 0.00 C ATOM 192 C ARG A 30 2.410 13.489 -1.723 1.00 0.00 C ATOM 193 O ARG A 30 2.364 14.412 -2.535 1.00 0.00 O ATOM 194 CB ARG A 30 4.461 14.629 -0.841 1.00 0.00 C ATOM 195 CG ARG A 30 5.820 14.423 -0.188 1.00 0.00 C ATOM 196 CD ARG A 30 5.729 14.486 1.329 1.00 0.00 C ATOM 197 NE ARG A 30 6.919 13.933 1.970 1.00 0.00 N ATOM 198 CZ ARG A 30 8.129 14.473 1.869 1.00 0.00 C ATOM 199 NH1 ARG A 30 8.305 15.580 1.162 1.00 0.00 N ATOM 200 NH2 ARG A 30 9.162 13.909 2.478 1.00 0.00 N ATOM 0 H ARG A 30 4.448 11.825 0.266 1.00 0.00 H new ATOM 0 HA ARG A 30 3.007 13.542 0.324 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.603 14.797 -1.908 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.006 15.532 -0.434 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.226 13.457 -0.489 1.00 0.00 H new ATOM 0 HG3 ARG A 30 6.514 15.185 -0.543 1.00 0.00 H new ATOM 0 HD2 ARG A 30 5.596 15.522 1.642 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.849 13.937 1.663 1.00 0.00 H new ATOM 0 HE ARG A 30 6.816 13.085 2.527 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.511 16.018 0.695 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.234 15.994 1.085 1.00 0.00 H new ATOM 0 HH21 ARG A 30 9.029 13.059 3.026 1.00 0.00 H new ATOM 0 HH22 ARG A 30 10.090 14.325 2.399 1.00 0.00 H new ATOM 214 N HIS A 31 1.535 12.489 -1.715 1.00 0.00 N ATOM 215 CA HIS A 31 0.446 12.417 -2.684 1.00 0.00 C ATOM 216 C HIS A 31 -0.498 11.262 -2.357 1.00 0.00 C ATOM 217 O HIS A 31 -0.370 10.624 -1.313 1.00 0.00 O ATOM 218 CB HIS A 31 0.995 12.270 -4.108 1.00 0.00 C ATOM 219 CG HIS A 31 1.380 10.870 -4.471 1.00 0.00 C ATOM 220 ND1 HIS A 31 1.566 10.437 -5.765 1.00 0.00 N ATOM 221 CD2 HIS A 31 1.617 9.794 -3.679 1.00 0.00 C ATOM 222 CE1 HIS A 31 1.903 9.141 -5.720 1.00 0.00 C ATOM 223 NE2 HIS A 31 1.949 8.704 -4.477 1.00 0.00 N ATOM 0 H HIS A 31 1.558 11.717 -1.049 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.118 13.348 -2.625 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.244 12.624 -4.814 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.866 12.916 -4.219 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.465 11.002 -6.608 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.557 9.785 -2.601 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.110 8.534 -6.589 1.00 0.00 H new ATOM 231 N CYS A 32 -1.448 11.002 -3.251 1.00 0.00 N ATOM 232 CA CYS A 32 -2.415 9.926 -3.047 1.00 0.00 C ATOM 233 C CYS A 32 -1.882 8.598 -3.578 1.00 0.00 C ATOM 234 O CYS A 32 -1.155 8.560 -4.570 1.00 0.00 O ATOM 235 CB CYS A 32 -3.739 10.266 -3.736 1.00 0.00 C ATOM 236 SG CYS A 32 -4.317 11.968 -3.440 1.00 0.00 S ATOM 0 H CYS A 32 -1.569 11.520 -4.121 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.582 9.825 -1.975 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.627 10.113 -4.809 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.504 9.569 -3.393 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.441 12.160 -4.065 1.00 0.00 H new ATOM 241 N VAL A 33 -2.256 7.510 -2.909 1.00 0.00 N ATOM 242 CA VAL A 33 -1.824 6.174 -3.308 1.00 0.00 C ATOM 243 C VAL A 33 -2.869 5.129 -2.934 1.00 0.00 C ATOM 244 O VAL A 33 -3.666 5.334 -2.020 1.00 0.00 O ATOM 245 CB VAL A 33 -0.484 5.792 -2.653 1.00 0.00 C ATOM 246 CG1 VAL A 33 0.647 6.651 -3.196 1.00 0.00 C ATOM 247 CG2 VAL A 33 -0.578 5.915 -1.139 1.00 0.00 C ATOM 0 H VAL A 33 -2.859 7.528 -2.086 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.697 6.195 -4.390 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.265 4.753 -2.900 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.584 6.363 -2.719 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.729 6.506 -4.273 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.440 7.700 -2.986 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.378 5.641 -0.692 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.822 6.943 -0.872 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.357 5.249 -0.767 1.00 0.00 H new ATOM 257 N ALA A 34 -2.859 4.006 -3.644 1.00 0.00 N ATOM 258 CA ALA A 34 -3.804 2.929 -3.383 1.00 0.00 C ATOM 259 C ALA A 34 -3.757 2.503 -1.919 1.00 0.00 C ATOM 260 O ALA A 34 -2.830 1.814 -1.493 1.00 0.00 O ATOM 261 CB ALA A 34 -3.516 1.741 -4.290 1.00 0.00 C ATOM 0 H ALA A 34 -2.206 3.819 -4.405 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.807 3.299 -3.596 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -4.230 0.944 -4.083 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.606 2.048 -5.332 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -2.505 1.379 -4.105 1.00 0.00 H new ATOM 267 N CYS A 35 -4.760 2.919 -1.153 1.00 0.00 N ATOM 268 CA CYS A 35 -4.830 2.581 0.264 1.00 0.00 C ATOM 269 C CYS A 35 -4.461 1.119 0.493 1.00 0.00 C ATOM 270 O CYS A 35 -5.281 0.223 0.297 1.00 0.00 O ATOM 271 CB CYS A 35 -6.234 2.855 0.808 1.00 0.00 C ATOM 272 SG CYS A 35 -6.933 4.457 0.291 1.00 0.00 S ATOM 0 H CYS A 35 -5.535 3.490 -1.489 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.113 3.207 0.796 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.901 2.057 0.481 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.204 2.818 1.897 1.00 0.00 H new