USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 91 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 24 HIS : no HD1:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 31 HIS : no HE2:sc= -0.493 K(o=-0.49,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 17 N HIS A 24 -5.210 0.214 9.785 1.00 0.00 N ATOM 18 CA HIS A 24 -4.321 0.393 10.924 1.00 0.00 C ATOM 19 C HIS A 24 -2.875 0.268 10.449 1.00 0.00 C ATOM 20 O HIS A 24 -2.570 -0.554 9.584 1.00 0.00 O ATOM 21 CB HIS A 24 -4.650 -0.623 12.023 1.00 0.00 C ATOM 22 CG HIS A 24 -4.433 -2.060 11.625 1.00 0.00 C ATOM 23 ND1 HIS A 24 -5.372 -2.787 10.912 1.00 0.00 N ATOM 24 CD2 HIS A 24 -3.383 -2.924 11.827 1.00 0.00 C ATOM 25 CE1 HIS A 24 -4.870 -4.019 10.733 1.00 0.00 C ATOM 26 NE2 HIS A 24 -3.657 -4.170 11.271 1.00 0.00 N ATOM 0 HA HIS A 24 -4.460 1.385 11.354 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.038 -0.404 12.898 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.691 -0.494 12.321 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.470 -2.671 12.346 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -5.392 -4.806 10.209 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -3.069 -5.003 11.274 1.00 0.00 H new ATOM 34 N TRP A 25 -1.988 1.093 11.010 1.00 0.00 N ATOM 35 CA TRP A 25 -0.590 1.135 10.620 1.00 0.00 C ATOM 36 C TRP A 25 0.165 -0.051 11.216 1.00 0.00 C ATOM 37 O TRP A 25 0.393 -0.096 12.424 1.00 0.00 O ATOM 38 CB TRP A 25 0.035 2.455 11.075 1.00 0.00 C ATOM 39 CG TRP A 25 1.487 2.608 10.738 1.00 0.00 C ATOM 40 CD1 TRP A 25 2.506 2.622 11.625 1.00 0.00 C ATOM 41 CD2 TRP A 25 2.101 2.770 9.426 1.00 0.00 C ATOM 42 NE1 TRP A 25 3.703 2.803 10.963 1.00 0.00 N ATOM 43 CE2 TRP A 25 3.508 2.913 9.601 1.00 0.00 C ATOM 44 CE3 TRP A 25 1.611 2.824 8.105 1.00 0.00 C ATOM 45 CZ2 TRP A 25 4.380 3.123 8.524 1.00 0.00 C ATOM 46 CZ3 TRP A 25 2.475 3.045 7.017 1.00 0.00 C ATOM 47 CH2 TRP A 25 3.857 3.193 7.223 1.00 0.00 C ATOM 0 H TRP A 25 -2.228 1.752 11.751 1.00 0.00 H new ATOM 0 HA TRP A 25 -0.522 1.070 9.534 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -0.518 3.278 10.623 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -0.085 2.545 12.155 1.00 0.00 H new ATOM 0 HD1 TRP A 25 2.399 2.508 12.694 1.00 0.00 H new ATOM 0 HE1 TRP A 25 4.613 2.849 11.421 1.00 0.00 H new ATOM 0 HE3 TRP A 25 0.554 2.693 7.925 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 5.441 3.230 8.693 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 2.073 3.101 6.016 1.00 0.00 H new ATOM 0 HH2 TRP A 25 4.515 3.360 6.383 1.00 0.00 H new ATOM 58 N ASP A 26 0.574 -0.992 10.359 1.00 0.00 N ATOM 59 CA ASP A 26 1.484 -2.060 10.729 1.00 0.00 C ATOM 60 C ASP A 26 2.900 -1.550 10.476 1.00 0.00 C ATOM 61 O ASP A 26 3.382 -1.583 9.344 1.00 0.00 O ATOM 62 CB ASP A 26 1.178 -3.322 9.918 1.00 0.00 C ATOM 63 CG ASP A 26 2.180 -4.432 10.221 1.00 0.00 C ATOM 64 OD1 ASP A 26 1.957 -5.141 11.226 1.00 0.00 O ATOM 65 OD2 ASP A 26 3.155 -4.548 9.448 1.00 0.00 O ATOM 0 H ASP A 26 0.276 -1.027 9.384 1.00 0.00 H new ATOM 0 HA ASP A 26 1.373 -2.332 11.779 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.170 -3.667 10.145 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.202 -3.088 8.854 1.00 0.00 H new ATOM 70 N LEU A 27 3.551 -1.074 11.540 1.00 0.00 N ATOM 71 CA LEU A 27 4.915 -0.563 11.515 1.00 0.00 C ATOM 72 C LEU A 27 5.919 -1.671 11.180 1.00 0.00 C ATOM 73 O LEU A 27 6.931 -1.395 10.538 1.00 0.00 O ATOM 74 CB LEU A 27 5.212 0.094 12.872 1.00 0.00 C ATOM 75 CG LEU A 27 6.573 0.814 12.927 1.00 0.00 C ATOM 76 CD1 LEU A 27 6.456 2.084 13.778 1.00 0.00 C ATOM 77 CD2 LEU A 27 7.662 -0.077 13.539 1.00 0.00 C ATOM 0 H LEU A 27 3.128 -1.034 12.467 1.00 0.00 H new ATOM 0 HA LEU A 27 5.016 0.184 10.727 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.423 0.810 13.099 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.183 -0.669 13.649 1.00 0.00 H new ATOM 0 HG LEU A 27 6.852 1.059 11.902 1.00 0.00 H new ATOM 0 HD11 LEU A 27 7.421 2.589 13.813 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.714 2.750 13.337 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.149 1.817 14.789 1.00 0.00 H new ATOM 0 HD21 LEU A 27 8.607 0.466 13.560 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.379 -0.352 14.555 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.775 -0.979 12.937 1.00 0.00 H new ATOM 89 N LEU A 28 5.637 -2.908 11.616 1.00 0.00 N ATOM 90 CA LEU A 28 6.512 -4.069 11.484 1.00 0.00 C ATOM 91 C LEU A 28 7.009 -4.228 10.045 1.00 0.00 C ATOM 92 O LEU A 28 8.210 -4.369 9.824 1.00 0.00 O ATOM 93 CB LEU A 28 5.789 -5.346 11.944 1.00 0.00 C ATOM 94 CG LEU A 28 5.545 -5.498 13.459 1.00 0.00 C ATOM 95 CD1 LEU A 28 6.853 -5.532 14.259 1.00 0.00 C ATOM 96 CD2 LEU A 28 4.597 -4.447 14.048 1.00 0.00 C ATOM 0 H LEU A 28 4.759 -3.129 12.087 1.00 0.00 H new ATOM 0 HA LEU A 28 7.379 -3.907 12.125 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.825 -5.392 11.438 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.368 -6.205 11.605 1.00 0.00 H new ATOM 0 HG LEU A 28 5.048 -6.463 13.556 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.628 -5.640 15.320 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.460 -6.375 13.929 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.403 -4.605 14.097 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.478 -4.623 15.117 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.012 -3.452 13.888 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.626 -4.518 13.558 1.00 0.00 H new ATOM 108 N VAL A 29 6.090 -4.178 9.075 1.00 0.00 N ATOM 109 CA VAL A 29 6.422 -4.142 7.657 1.00 0.00 C ATOM 110 C VAL A 29 6.582 -2.678 7.242 1.00 0.00 C ATOM 111 O VAL A 29 7.543 -2.326 6.562 1.00 0.00 O ATOM 112 CB VAL A 29 5.330 -4.848 6.838 1.00 0.00 C ATOM 113 CG1 VAL A 29 5.645 -4.796 5.337 1.00 0.00 C ATOM 114 CG2 VAL A 29 5.181 -6.315 7.264 1.00 0.00 C ATOM 0 H VAL A 29 5.087 -4.161 9.260 1.00 0.00 H new ATOM 0 HA VAL A 29 7.356 -4.671 7.468 1.00 0.00 H new ATOM 0 HB VAL A 29 4.396 -4.320 7.029 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.856 -5.303 4.782 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.706 -3.757 5.014 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.597 -5.291 5.148 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.402 -6.790 6.668 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.125 -6.837 7.108 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.910 -6.362 8.319 1.00 0.00 H new ATOM 124 N ARG A 30 5.644 -1.827 7.666 1.00 0.00 N ATOM 125 CA ARG A 30 5.704 -0.395 7.439 1.00 0.00 C ATOM 126 C ARG A 30 4.682 -0.011 6.366 1.00 0.00 C ATOM 127 O ARG A 30 5.018 0.639 5.378 1.00 0.00 O ATOM 128 CB ARG A 30 7.151 0.000 7.098 1.00 0.00 C ATOM 129 CG ARG A 30 7.391 1.498 7.315 1.00 0.00 C ATOM 130 CD ARG A 30 8.837 1.875 6.992 1.00 0.00 C ATOM 131 NE ARG A 30 9.074 3.300 7.252 1.00 0.00 N ATOM 132 CZ ARG A 30 10.250 3.925 7.077 1.00 0.00 C ATOM 133 NH1 ARG A 30 11.323 3.254 6.635 1.00 0.00 N ATOM 134 NH2 ARG A 30 10.350 5.232 7.346 1.00 0.00 N ATOM 0 H ARG A 30 4.816 -2.124 8.182 1.00 0.00 H new ATOM 0 HA ARG A 30 5.433 0.165 8.334 1.00 0.00 H new ATOM 0 HB2 ARG A 30 7.841 -0.573 7.717 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.364 -0.257 6.060 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.712 2.073 6.685 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.166 1.760 8.349 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.518 1.273 7.594 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.051 1.651 5.947 1.00 0.00 H new ATOM 0 HE ARG A 30 8.289 3.856 7.590 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.252 2.258 6.428 1.00 0.00 H new ATOM 0 HH12 ARG A 30 12.211 3.740 6.506 1.00 0.00 H new ATOM 0 HH21 ARG A 30 9.536 5.747 7.682 1.00 0.00 H new ATOM 0 HH22 ARG A 30 11.240 5.713 7.215 1.00 0.00 H new ATOM 148 N HIS A 31 3.426 -0.434 6.561 1.00 0.00 N ATOM 149 CA HIS A 31 2.323 -0.159 5.648 1.00 0.00 C ATOM 150 C HIS A 31 0.988 -0.106 6.392 1.00 0.00 C ATOM 151 O HIS A 31 0.873 -0.605 7.510 1.00 0.00 O ATOM 152 CB HIS A 31 2.300 -1.181 4.502 1.00 0.00 C ATOM 153 CG HIS A 31 2.186 -2.634 4.903 1.00 0.00 C ATOM 154 ND1 HIS A 31 1.856 -3.052 6.184 1.00 0.00 N ATOM 155 CD2 HIS A 31 2.341 -3.793 4.180 1.00 0.00 C ATOM 156 CE1 HIS A 31 1.822 -4.395 6.173 1.00 0.00 C ATOM 157 NE2 HIS A 31 2.109 -4.909 4.977 1.00 0.00 N ATOM 0 H HIS A 31 3.149 -0.986 7.373 1.00 0.00 H new ATOM 0 HA HIS A 31 2.481 0.826 5.208 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.464 -0.940 3.846 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.211 -1.058 3.916 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.673 -2.450 6.987 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.607 -3.832 3.134 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.587 -4.994 7.040 1.00 0.00 H new ATOM 165 N TRP A 32 -0.021 0.485 5.744 1.00 0.00 N ATOM 166 CA TRP A 32 -1.394 0.514 6.228 1.00 0.00 C ATOM 167 C TRP A 32 -2.093 -0.787 5.843 1.00 0.00 C ATOM 168 O TRP A 32 -2.239 -1.083 4.657 1.00 0.00 O ATOM 169 CB TRP A 32 -2.131 1.722 5.641 1.00 0.00 C ATOM 170 CG TRP A 32 -1.709 3.040 6.206 1.00 0.00 C ATOM 171 CD1 TRP A 32 -0.839 3.906 5.640 1.00 0.00 C ATOM 172 CD2 TRP A 32 -2.102 3.643 7.474 1.00 0.00 C ATOM 173 NE1 TRP A 32 -0.660 4.998 6.466 1.00 0.00 N ATOM 174 CE2 TRP A 32 -1.416 4.884 7.616 1.00 0.00 C ATOM 175 CE3 TRP A 32 -2.964 3.262 8.523 1.00 0.00 C ATOM 176 CZ2 TRP A 32 -1.576 5.703 8.743 1.00 0.00 C ATOM 177 CZ3 TRP A 32 -3.139 4.078 9.655 1.00 0.00 C ATOM 178 CH2 TRP A 32 -2.446 5.296 9.768 1.00 0.00 C ATOM 0 H TRP A 32 0.102 0.964 4.852 1.00 0.00 H new ATOM 0 HA TRP A 32 -1.398 0.608 7.314 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -1.976 1.737 4.562 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.201 1.595 5.808 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -0.356 3.765 4.684 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -0.049 5.787 6.254 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -3.500 2.327 8.456 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -1.037 6.635 8.822 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -3.810 3.767 10.442 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -2.582 5.917 10.641 1.00 0.00 H new ATOM 189 N VAL A 33 -2.529 -1.553 6.848 1.00 0.00 N ATOM 190 CA VAL A 33 -3.257 -2.800 6.677 1.00 0.00 C ATOM 191 C VAL A 33 -4.738 -2.496 6.881 1.00 0.00 C ATOM 192 O VAL A 33 -5.166 -2.245 8.006 1.00 0.00 O ATOM 193 CB VAL A 33 -2.741 -3.847 7.677 1.00 0.00 C ATOM 194 CG1 VAL A 33 -3.535 -5.156 7.573 1.00 0.00 C ATOM 195 CG2 VAL A 33 -1.264 -4.149 7.409 1.00 0.00 C ATOM 0 H VAL A 33 -2.378 -1.310 7.827 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.108 -3.215 5.680 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.866 -3.434 8.678 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.146 -5.876 8.293 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.586 -4.962 7.786 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -3.438 -5.561 6.566 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.909 -4.892 8.123 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.150 -4.536 6.396 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.680 -3.235 7.516 1.00 0.00 H new