USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 104 hydrogens (5 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 24 HIS : no HD1:sc=-0.00771 X(o=-0.0077,f=-0.084) USER MOD Single : A 31 HIS : no HE2:sc= -0.504 K(o=-0.5,f=-2.3) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 22 -9.511 0.563 7.993 1.00 0.00 C HETATM 2 O ACE A 22 -9.503 -0.552 7.472 1.00 0.00 O HETATM 3 CH3 ACE A 22 -10.830 1.293 8.218 1.00 0.00 C HETATM 0 H1 ACE A 22 -10.962 1.487 9.283 1.00 0.00 H new HETATM 0 H2 ACE A 22 -10.820 2.238 7.676 1.00 0.00 H new HETATM 0 H3 ACE A 22 -11.653 0.677 7.857 1.00 0.00 H new ATOM 7 N CYS A 23 -8.403 1.204 8.388 1.00 0.00 N ATOM 8 CA CYS A 23 -7.058 0.658 8.269 1.00 0.00 C ATOM 9 C CYS A 23 -6.247 0.996 9.517 1.00 0.00 C ATOM 10 O CYS A 23 -6.565 1.951 10.224 1.00 0.00 O ATOM 11 CB CYS A 23 -6.354 1.206 7.018 1.00 0.00 C ATOM 12 SG CYS A 23 -7.310 1.256 5.472 1.00 0.00 S ATOM 0 H CYS A 23 -8.424 2.134 8.806 1.00 0.00 H new ATOM 0 HA CYS A 23 -7.133 -0.425 8.172 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -6.017 2.219 7.238 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.462 0.604 6.843 1.00 0.00 H new ATOM 17 N HIS A 24 -5.195 0.209 9.773 1.00 0.00 N ATOM 18 CA HIS A 24 -4.266 0.416 10.874 1.00 0.00 C ATOM 19 C HIS A 24 -2.835 0.286 10.358 1.00 0.00 C ATOM 20 O HIS A 24 -2.557 -0.544 9.494 1.00 0.00 O ATOM 21 CB HIS A 24 -4.550 -0.577 12.007 1.00 0.00 C ATOM 22 CG HIS A 24 -4.303 -2.019 11.641 1.00 0.00 C ATOM 23 ND1 HIS A 24 -5.237 -2.789 10.968 1.00 0.00 N ATOM 24 CD2 HIS A 24 -3.226 -2.849 11.842 1.00 0.00 C ATOM 25 CE1 HIS A 24 -4.708 -4.014 10.819 1.00 0.00 C ATOM 26 NE2 HIS A 24 -3.481 -4.117 11.332 1.00 0.00 N ATOM 0 H HIS A 24 -4.967 -0.606 9.204 1.00 0.00 H new ATOM 0 HA HIS A 24 -4.396 1.419 11.281 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.929 -0.320 12.865 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.588 -0.466 12.321 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.308 -2.556 12.329 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -5.222 -4.831 10.334 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -2.872 -4.935 11.347 1.00 0.00 H new ATOM 34 N TRP A 25 -1.933 1.115 10.888 1.00 0.00 N ATOM 35 CA TRP A 25 -0.537 1.124 10.496 1.00 0.00 C ATOM 36 C TRP A 25 0.196 -0.046 11.149 1.00 0.00 C ATOM 37 O TRP A 25 0.357 -0.071 12.369 1.00 0.00 O ATOM 38 CB TRP A 25 0.102 2.455 10.897 1.00 0.00 C ATOM 39 CG TRP A 25 1.563 2.565 10.589 1.00 0.00 C ATOM 40 CD1 TRP A 25 2.564 2.530 11.497 1.00 0.00 C ATOM 41 CD2 TRP A 25 2.210 2.718 9.293 1.00 0.00 C ATOM 42 NE1 TRP A 25 3.781 2.672 10.862 1.00 0.00 N ATOM 43 CE2 TRP A 25 3.618 2.804 9.498 1.00 0.00 C ATOM 44 CE3 TRP A 25 1.749 2.804 7.963 1.00 0.00 C ATOM 45 CZ2 TRP A 25 4.519 2.988 8.440 1.00 0.00 C ATOM 46 CZ3 TRP A 25 2.642 3.005 6.895 1.00 0.00 C ATOM 47 CH2 TRP A 25 4.025 3.099 7.131 1.00 0.00 C ATOM 0 H TRP A 25 -2.161 1.802 11.607 1.00 0.00 H new ATOM 0 HA TRP A 25 -0.464 1.014 9.414 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -0.424 3.263 10.389 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -0.042 2.604 11.967 1.00 0.00 H new ATOM 0 HD1 TRP A 25 2.431 2.409 12.562 1.00 0.00 H new ATOM 0 HE1 TRP A 25 4.683 2.679 11.338 1.00 0.00 H new ATOM 0 HE3 TRP A 25 0.692 2.714 7.761 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 5.581 3.044 8.630 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 2.263 3.088 5.887 1.00 0.00 H new ATOM 0 HH2 TRP A 25 4.705 3.256 6.307 1.00 0.00 H new ATOM 58 N ASP A 26 0.659 -0.995 10.332 1.00 0.00 N ATOM 59 CA ASP A 26 1.532 -2.069 10.772 1.00 0.00 C ATOM 60 C ASP A 26 2.971 -1.580 10.621 1.00 0.00 C ATOM 61 O ASP A 26 3.519 -1.598 9.522 1.00 0.00 O ATOM 62 CB ASP A 26 1.273 -3.328 9.941 1.00 0.00 C ATOM 63 CG ASP A 26 2.285 -4.424 10.263 1.00 0.00 C ATOM 64 OD1 ASP A 26 2.132 -5.043 11.337 1.00 0.00 O ATOM 65 OD2 ASP A 26 3.199 -4.617 9.431 1.00 0.00 O ATOM 0 H ASP A 26 0.432 -1.034 9.338 1.00 0.00 H new ATOM 0 HA ASP A 26 1.343 -2.330 11.813 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.264 -3.693 10.135 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.325 -3.083 8.880 1.00 0.00 H new ATOM 70 N LEU A 27 3.569 -1.143 11.734 1.00 0.00 N ATOM 71 CA LEU A 27 4.933 -0.629 11.791 1.00 0.00 C ATOM 72 C LEU A 27 6.005 -1.700 11.561 1.00 0.00 C ATOM 73 O LEU A 27 7.163 -1.351 11.343 1.00 0.00 O ATOM 74 CB LEU A 27 5.158 0.172 13.088 1.00 0.00 C ATOM 75 CG LEU A 27 5.265 -0.579 14.433 1.00 0.00 C ATOM 76 CD1 LEU A 27 4.082 -1.505 14.730 1.00 0.00 C ATOM 77 CD2 LEU A 27 6.588 -1.333 14.622 1.00 0.00 C ATOM 0 H LEU A 27 3.102 -1.139 12.641 1.00 0.00 H new ATOM 0 HA LEU A 27 5.048 0.055 10.950 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.074 0.749 12.962 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.340 0.887 13.177 1.00 0.00 H new ATOM 0 HG LEU A 27 5.238 0.228 15.166 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.235 -1.994 15.692 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.162 -0.921 14.762 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.005 -2.260 13.948 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.586 -1.834 15.590 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.701 -2.073 13.830 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.418 -0.628 14.580 1.00 0.00 H new ATOM 89 N LEU A 28 5.643 -2.989 11.611 1.00 0.00 N ATOM 90 CA LEU A 28 6.577 -4.085 11.393 1.00 0.00 C ATOM 91 C LEU A 28 7.061 -4.071 9.942 1.00 0.00 C ATOM 92 O LEU A 28 8.264 -4.009 9.690 1.00 0.00 O ATOM 93 CB LEU A 28 5.898 -5.413 11.766 1.00 0.00 C ATOM 94 CG LEU A 28 6.772 -6.655 11.520 1.00 0.00 C ATOM 95 CD1 LEU A 28 8.058 -6.629 12.353 1.00 0.00 C ATOM 96 CD2 LEU A 28 5.964 -7.909 11.870 1.00 0.00 C ATOM 0 H LEU A 28 4.689 -3.295 11.805 1.00 0.00 H new ATOM 0 HA LEU A 28 7.454 -3.968 12.030 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.617 -5.382 12.819 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.976 -5.511 11.193 1.00 0.00 H new ATOM 0 HG LEU A 28 7.061 -6.662 10.469 1.00 0.00 H new ATOM 0 HD11 LEU A 28 8.643 -7.525 12.147 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.642 -5.746 12.093 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.805 -6.597 13.413 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.575 -8.795 11.699 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.667 -7.870 12.918 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.074 -7.955 11.242 1.00 0.00 H new ATOM 108 N VAL A 29 6.116 -4.112 8.998 1.00 0.00 N ATOM 109 CA VAL A 29 6.385 -4.068 7.565 1.00 0.00 C ATOM 110 C VAL A 29 6.406 -2.613 7.078 1.00 0.00 C ATOM 111 O VAL A 29 7.025 -2.325 6.056 1.00 0.00 O ATOM 112 CB VAL A 29 5.332 -4.908 6.823 1.00 0.00 C ATOM 113 CG1 VAL A 29 5.567 -4.919 5.307 1.00 0.00 C ATOM 114 CG2 VAL A 29 5.331 -6.360 7.325 1.00 0.00 C ATOM 0 H VAL A 29 5.122 -4.178 9.218 1.00 0.00 H new ATOM 0 HA VAL A 29 7.366 -4.494 7.356 1.00 0.00 H new ATOM 0 HB VAL A 29 4.369 -4.441 7.029 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.800 -5.524 4.824 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.519 -3.900 4.924 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.549 -5.341 5.094 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.577 -6.932 6.784 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.312 -6.804 7.157 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.103 -6.376 8.391 1.00 0.00 H new ATOM 124 N ARG A 30 5.743 -1.706 7.811 1.00 0.00 N ATOM 125 CA ARG A 30 5.641 -0.279 7.534 1.00 0.00 C ATOM 126 C ARG A 30 4.700 -0.044 6.355 1.00 0.00 C ATOM 127 O ARG A 30 5.093 0.516 5.333 1.00 0.00 O ATOM 128 CB ARG A 30 7.016 0.396 7.385 1.00 0.00 C ATOM 129 CG ARG A 30 7.827 0.218 8.672 1.00 0.00 C ATOM 130 CD ARG A 30 9.227 0.824 8.550 1.00 0.00 C ATOM 131 NE ARG A 30 9.957 0.728 9.820 1.00 0.00 N ATOM 132 CZ ARG A 30 10.458 -0.402 10.350 1.00 0.00 C ATOM 133 NH1 ARG A 30 10.358 -1.575 9.708 1.00 0.00 N ATOM 134 NH2 ARG A 30 11.068 -0.356 11.542 1.00 0.00 N ATOM 0 H ARG A 30 5.239 -1.970 8.657 1.00 0.00 H new ATOM 0 HA ARG A 30 5.199 0.214 8.400 1.00 0.00 H new ATOM 0 HB2 ARG A 30 7.554 -0.038 6.543 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.888 1.457 7.169 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.299 0.687 9.502 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.909 -0.843 8.906 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.783 0.308 7.767 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.149 1.869 8.250 1.00 0.00 H new ATOM 0 HE ARG A 30 10.096 1.591 10.345 1.00 0.00 H new ATOM 0 HH11 ARG A 30 9.895 -1.622 8.800 1.00 0.00 H new ATOM 0 HH12 ARG A 30 10.745 -2.421 10.127 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.149 0.531 12.039 1.00 0.00 H new ATOM 0 HH22 ARG A 30 11.451 -1.208 11.952 1.00 0.00 H new ATOM 148 N HIS A 31 3.445 -0.475 6.522 1.00 0.00 N ATOM 149 CA HIS A 31 2.363 -0.236 5.578 1.00 0.00 C ATOM 150 C HIS A 31 1.022 -0.177 6.307 1.00 0.00 C ATOM 151 O HIS A 31 0.905 -0.642 7.442 1.00 0.00 O ATOM 152 CB HIS A 31 2.363 -1.286 4.456 1.00 0.00 C ATOM 153 CG HIS A 31 2.212 -2.728 4.882 1.00 0.00 C ATOM 154 ND1 HIS A 31 1.865 -3.117 6.168 1.00 0.00 N ATOM 155 CD2 HIS A 31 2.332 -3.901 4.177 1.00 0.00 C ATOM 156 CE1 HIS A 31 1.792 -4.458 6.178 1.00 0.00 C ATOM 157 NE2 HIS A 31 2.067 -4.999 4.991 1.00 0.00 N ATOM 0 H HIS A 31 3.153 -1.012 7.339 1.00 0.00 H new ATOM 0 HA HIS A 31 2.524 0.732 5.104 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.554 -1.048 3.766 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.295 -1.191 3.899 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.696 -2.498 6.961 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.596 -3.963 3.132 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.538 -5.036 7.054 1.00 0.00 H new ATOM 165 N TRP A 32 0.012 0.380 5.633 1.00 0.00 N ATOM 166 CA TRP A 32 -1.358 0.418 6.116 1.00 0.00 C ATOM 167 C TRP A 32 -2.056 -0.895 5.766 1.00 0.00 C ATOM 168 O TRP A 32 -2.176 -1.239 4.592 1.00 0.00 O ATOM 169 CB TRP A 32 -2.096 1.614 5.508 1.00 0.00 C ATOM 170 CG TRP A 32 -1.703 2.933 6.093 1.00 0.00 C ATOM 171 CD1 TRP A 32 -0.812 3.804 5.568 1.00 0.00 C ATOM 172 CD2 TRP A 32 -2.150 3.529 7.347 1.00 0.00 C ATOM 173 NE1 TRP A 32 -0.671 4.893 6.405 1.00 0.00 N ATOM 174 CE2 TRP A 32 -1.472 4.770 7.523 1.00 0.00 C ATOM 175 CE3 TRP A 32 -3.057 3.142 8.356 1.00 0.00 C ATOM 176 CZ2 TRP A 32 -1.680 5.583 8.647 1.00 0.00 C ATOM 177 CZ3 TRP A 32 -3.280 3.955 9.483 1.00 0.00 C ATOM 178 CH2 TRP A 32 -2.590 5.170 9.632 1.00 0.00 C ATOM 0 H TRP A 32 0.133 0.823 4.722 1.00 0.00 H new ATOM 0 HA TRP A 32 -1.362 0.536 7.200 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -1.910 1.635 4.434 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.168 1.473 5.643 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -0.289 3.668 4.633 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -0.055 5.685 6.221 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -3.589 2.207 8.262 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -1.146 6.516 8.753 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -3.986 3.643 10.238 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -2.760 5.785 10.503 1.00 0.00 H new ATOM 189 N VAL A 33 -2.517 -1.611 6.794 1.00 0.00 N ATOM 190 CA VAL A 33 -3.254 -2.857 6.670 1.00 0.00 C ATOM 191 C VAL A 33 -4.733 -2.519 6.830 1.00 0.00 C ATOM 192 O VAL A 33 -5.166 -2.129 7.914 1.00 0.00 O ATOM 193 CB VAL A 33 -2.768 -3.855 7.733 1.00 0.00 C ATOM 194 CG1 VAL A 33 -3.571 -5.161 7.674 1.00 0.00 C ATOM 195 CG2 VAL A 33 -1.286 -4.181 7.518 1.00 0.00 C ATOM 0 H VAL A 33 -2.380 -1.325 7.763 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.094 -3.329 5.701 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.911 -3.390 8.709 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.205 -5.848 8.437 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.625 -4.948 7.852 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -3.454 -5.616 6.690 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.955 -4.889 8.278 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.150 -4.620 6.530 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.698 -3.267 7.593 1.00 0.00 H new ATOM 205 N CYS A 34 -5.492 -2.657 5.738 1.00 0.00 N ATOM 206 CA CYS A 34 -6.898 -2.289 5.658 1.00 0.00 C ATOM 207 C CYS A 34 -7.790 -3.518 5.810 1.00 0.00 C ATOM 208 O CYS A 34 -7.425 -4.617 5.399 1.00 0.00 O ATOM 209 CB CYS A 34 -7.159 -1.568 4.335 1.00 0.00 C ATOM 210 SG CYS A 34 -6.315 0.026 4.165 1.00 0.00 S ATOM 0 H CYS A 34 -5.129 -3.039 4.864 1.00 0.00 H new ATOM 0 HA CYS A 34 -7.141 -1.613 6.477 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -6.850 -2.217 3.516 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -8.232 -1.409 4.228 1.00 0.00 H new HETATM 215 N NH2 A 35 -8.969 -3.330 6.408 1.00 0.00 N TER 218 NH2 A 35