USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=0 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=-0.18) USER MOD Single : A 31 HIS : no HD1:sc= -0.424 X(o=-0.42,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 17 N HIS A 24 -5.282 0.269 9.805 1.00 0.00 N ATOM 18 CA HIS A 24 -4.326 0.520 10.871 1.00 0.00 C ATOM 19 C HIS A 24 -2.910 0.448 10.306 1.00 0.00 C ATOM 20 O HIS A 24 -2.654 -0.285 9.352 1.00 0.00 O ATOM 21 CB HIS A 24 -4.520 -0.501 11.998 1.00 0.00 C ATOM 22 CG HIS A 24 -4.216 -1.923 11.597 1.00 0.00 C ATOM 23 ND1 HIS A 24 -5.153 -2.743 10.989 1.00 0.00 N ATOM 24 CD2 HIS A 24 -3.075 -2.682 11.686 1.00 0.00 C ATOM 25 CE1 HIS A 24 -4.560 -3.925 10.761 1.00 0.00 C ATOM 26 NE2 HIS A 24 -3.288 -3.955 11.166 1.00 0.00 N ATOM 0 HA HIS A 24 -4.487 1.515 11.285 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.881 -0.226 12.837 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.550 -0.446 12.351 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.140 -2.338 12.103 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -5.059 -4.764 10.299 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -2.627 -4.730 11.108 1.00 0.00 H new ATOM 34 N TRP A 25 -1.989 1.210 10.902 1.00 0.00 N ATOM 35 CA TRP A 25 -0.595 1.214 10.500 1.00 0.00 C ATOM 36 C TRP A 25 0.114 -0.008 11.082 1.00 0.00 C ATOM 37 O TRP A 25 0.259 -0.119 12.298 1.00 0.00 O ATOM 38 CB TRP A 25 0.082 2.506 10.962 1.00 0.00 C ATOM 39 CG TRP A 25 1.538 2.590 10.621 1.00 0.00 C ATOM 40 CD1 TRP A 25 2.560 2.433 11.490 1.00 0.00 C ATOM 41 CD2 TRP A 25 2.155 2.818 9.321 1.00 0.00 C ATOM 42 NE1 TRP A 25 3.764 2.559 10.829 1.00 0.00 N ATOM 43 CE2 TRP A 25 3.570 2.801 9.484 1.00 0.00 C ATOM 44 CE3 TRP A 25 1.661 3.040 8.018 1.00 0.00 C ATOM 45 CZ2 TRP A 25 4.451 3.008 8.411 1.00 0.00 C ATOM 46 CZ3 TRP A 25 2.534 3.270 6.939 1.00 0.00 C ATOM 47 CH2 TRP A 25 3.925 3.256 7.134 1.00 0.00 C ATOM 0 H TRP A 25 -2.197 1.840 11.677 1.00 0.00 H new ATOM 0 HA TRP A 25 -0.533 1.167 9.413 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -0.435 3.355 10.513 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -0.033 2.597 12.042 1.00 0.00 H new ATOM 0 HD1 TRP A 25 2.451 2.238 12.547 1.00 0.00 H new ATOM 0 HE1 TRP A 25 4.678 2.483 11.276 1.00 0.00 H new ATOM 0 HE3 TRP A 25 0.595 3.033 7.846 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 5.519 2.977 8.566 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 2.132 3.459 5.954 1.00 0.00 H new ATOM 0 HH2 TRP A 25 4.589 3.436 6.302 1.00 0.00 H new ATOM 58 N ASP A 26 0.572 -0.907 10.206 1.00 0.00 N ATOM 59 CA ASP A 26 1.415 -2.030 10.570 1.00 0.00 C ATOM 60 C ASP A 26 2.869 -1.570 10.477 1.00 0.00 C ATOM 61 O ASP A 26 3.452 -1.547 9.393 1.00 0.00 O ATOM 62 CB ASP A 26 1.128 -3.217 9.646 1.00 0.00 C ATOM 63 CG ASP A 26 2.052 -4.394 9.950 1.00 0.00 C ATOM 64 OD1 ASP A 26 1.724 -5.146 10.892 1.00 0.00 O ATOM 65 OD2 ASP A 26 3.075 -4.515 9.243 1.00 0.00 O ATOM 0 H ASP A 26 0.359 -0.867 9.209 1.00 0.00 H new ATOM 0 HA ASP A 26 1.211 -2.364 11.588 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.090 -3.528 9.762 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.255 -2.911 8.608 1.00 0.00 H new ATOM 70 N LEU A 27 3.444 -1.202 11.626 1.00 0.00 N ATOM 71 CA LEU A 27 4.819 -0.735 11.749 1.00 0.00 C ATOM 72 C LEU A 27 5.851 -1.834 11.484 1.00 0.00 C ATOM 73 O LEU A 27 7.001 -1.517 11.190 1.00 0.00 O ATOM 74 CB LEU A 27 5.019 -0.072 13.121 1.00 0.00 C ATOM 75 CG LEU A 27 4.866 -1.022 14.327 1.00 0.00 C ATOM 76 CD1 LEU A 27 6.210 -1.616 14.769 1.00 0.00 C ATOM 77 CD2 LEU A 27 4.266 -0.253 15.510 1.00 0.00 C ATOM 0 H LEU A 27 2.949 -1.223 12.517 1.00 0.00 H new ATOM 0 HA LEU A 27 4.990 0.009 10.971 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.013 0.374 13.152 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.301 0.742 13.224 1.00 0.00 H new ATOM 0 HG LEU A 27 4.214 -1.838 14.016 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.053 -2.278 15.620 1.00 0.00 H new ATOM 0 HD12 LEU A 27 6.646 -2.181 13.946 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.887 -0.811 15.055 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.158 -0.924 16.362 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.925 0.572 15.779 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.288 0.140 15.231 1.00 0.00 H new ATOM 89 N LEU A 28 5.460 -3.112 11.592 1.00 0.00 N ATOM 90 CA LEU A 28 6.351 -4.246 11.387 1.00 0.00 C ATOM 91 C LEU A 28 6.911 -4.232 9.962 1.00 0.00 C ATOM 92 O LEU A 28 8.125 -4.257 9.775 1.00 0.00 O ATOM 93 CB LEU A 28 5.593 -5.547 11.696 1.00 0.00 C ATOM 94 CG LEU A 28 6.417 -6.825 11.466 1.00 0.00 C ATOM 95 CD1 LEU A 28 7.661 -6.879 12.362 1.00 0.00 C ATOM 96 CD2 LEU A 28 5.534 -8.046 11.750 1.00 0.00 C ATOM 0 H LEU A 28 4.505 -3.382 11.827 1.00 0.00 H new ATOM 0 HA LEU A 28 7.202 -4.178 12.065 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.261 -5.524 12.734 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.697 -5.589 11.076 1.00 0.00 H new ATOM 0 HG LEU A 28 6.756 -6.824 10.430 1.00 0.00 H new ATOM 0 HD11 LEU A 28 8.212 -7.799 12.165 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.299 -6.021 12.150 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.357 -6.855 13.408 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.110 -8.957 11.589 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.188 -8.013 12.783 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.675 -8.037 11.080 1.00 0.00 H new ATOM 108 N VAL A 29 6.018 -4.179 8.968 1.00 0.00 N ATOM 109 CA VAL A 29 6.374 -4.114 7.556 1.00 0.00 C ATOM 110 C VAL A 29 6.524 -2.650 7.121 1.00 0.00 C ATOM 111 O VAL A 29 7.309 -2.374 6.216 1.00 0.00 O ATOM 112 CB VAL A 29 5.321 -4.876 6.732 1.00 0.00 C ATOM 113 CG1 VAL A 29 5.556 -4.751 5.221 1.00 0.00 C ATOM 114 CG2 VAL A 29 5.308 -6.362 7.113 1.00 0.00 C ATOM 0 H VAL A 29 5.011 -4.180 9.130 1.00 0.00 H new ATOM 0 HA VAL A 29 7.337 -4.594 7.382 1.00 0.00 H new ATOM 0 HB VAL A 29 4.359 -4.421 6.965 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.786 -5.307 4.686 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.513 -3.701 4.932 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.536 -5.157 4.970 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.557 -6.883 6.519 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.289 -6.796 6.919 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.069 -6.464 8.172 1.00 0.00 H new ATOM 124 N ARG A 30 5.796 -1.732 7.777 1.00 0.00 N ATOM 125 CA ARG A 30 5.817 -0.281 7.595 1.00 0.00 C ATOM 126 C ARG A 30 4.885 0.116 6.450 1.00 0.00 C ATOM 127 O ARG A 30 5.303 0.766 5.494 1.00 0.00 O ATOM 128 CB ARG A 30 7.237 0.291 7.427 1.00 0.00 C ATOM 129 CG ARG A 30 8.181 -0.107 8.574 1.00 0.00 C ATOM 130 CD ARG A 30 9.641 -0.055 8.122 1.00 0.00 C ATOM 131 NE ARG A 30 9.903 -1.098 7.122 1.00 0.00 N ATOM 132 CZ ARG A 30 11.102 -1.366 6.582 1.00 0.00 C ATOM 133 NH1 ARG A 30 12.189 -0.666 6.939 1.00 0.00 N ATOM 134 NH2 ARG A 30 11.209 -2.345 5.675 1.00 0.00 N ATOM 0 H ARG A 30 5.131 -2.010 8.499 1.00 0.00 H new ATOM 0 HA ARG A 30 5.444 0.171 8.514 1.00 0.00 H new ATOM 0 HB2 ARG A 30 7.654 -0.057 6.482 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.181 1.378 7.369 1.00 0.00 H new ATOM 0 HG2 ARG A 30 8.034 0.564 9.421 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.938 -1.112 8.918 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.864 0.926 7.701 1.00 0.00 H new ATOM 0 HD3 ARG A 30 10.299 -0.191 8.980 1.00 0.00 H new ATOM 0 HE ARG A 30 9.112 -1.663 6.814 1.00 0.00 H new ATOM 0 HH11 ARG A 30 12.111 0.081 7.629 1.00 0.00 H new ATOM 0 HH12 ARG A 30 13.094 -0.881 6.520 1.00 0.00 H new ATOM 0 HH21 ARG A 30 10.384 -2.879 5.401 1.00 0.00 H new ATOM 0 HH22 ARG A 30 12.115 -2.557 5.258 1.00 0.00 H new ATOM 148 N HIS A 31 3.615 -0.286 6.559 1.00 0.00 N ATOM 149 CA HIS A 31 2.560 0.055 5.613 1.00 0.00 C ATOM 150 C HIS A 31 1.209 0.089 6.323 1.00 0.00 C ATOM 151 O HIS A 31 1.106 -0.283 7.490 1.00 0.00 O ATOM 152 CB HIS A 31 2.552 -0.926 4.432 1.00 0.00 C ATOM 153 CG HIS A 31 2.135 -2.334 4.777 1.00 0.00 C ATOM 154 ND1 HIS A 31 1.461 -3.145 3.877 1.00 0.00 N ATOM 155 CD2 HIS A 31 2.286 -3.102 5.906 1.00 0.00 C ATOM 156 CE1 HIS A 31 1.265 -4.331 4.477 1.00 0.00 C ATOM 157 NE2 HIS A 31 1.747 -4.370 5.719 1.00 0.00 N ATOM 0 H HIS A 31 3.289 -0.872 7.328 1.00 0.00 H new ATOM 0 HA HIS A 31 2.754 1.049 5.210 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.880 -0.542 3.664 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.551 -0.955 3.996 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.760 -2.766 6.817 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.769 -5.165 4.003 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.725 -5.148 6.378 1.00 0.00 H new ATOM 165 N TRP A 32 0.170 0.518 5.600 1.00 0.00 N ATOM 166 CA TRP A 32 -1.208 0.458 6.062 1.00 0.00 C ATOM 167 C TRP A 32 -1.795 -0.916 5.743 1.00 0.00 C ATOM 168 O TRP A 32 -1.530 -1.474 4.679 1.00 0.00 O ATOM 169 CB TRP A 32 -2.027 1.575 5.411 1.00 0.00 C ATOM 170 CG TRP A 32 -1.676 2.947 5.894 1.00 0.00 C ATOM 171 CD1 TRP A 32 -0.852 3.820 5.274 1.00 0.00 C ATOM 172 CD2 TRP A 32 -2.091 3.600 7.129 1.00 0.00 C ATOM 173 NE1 TRP A 32 -0.727 4.967 6.032 1.00 0.00 N ATOM 174 CE2 TRP A 32 -1.466 4.879 7.196 1.00 0.00 C ATOM 175 CE3 TRP A 32 -2.925 3.235 8.208 1.00 0.00 C ATOM 176 CZ2 TRP A 32 -1.651 5.747 8.281 1.00 0.00 C ATOM 177 CZ3 TRP A 32 -3.115 4.097 9.304 1.00 0.00 C ATOM 178 CH2 TRP A 32 -2.479 5.351 9.343 1.00 0.00 C ATOM 0 H TRP A 32 0.270 0.920 4.668 1.00 0.00 H new ATOM 0 HA TRP A 32 -1.240 0.603 7.142 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -1.885 1.534 4.331 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.085 1.394 5.601 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -0.364 3.646 4.326 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -0.163 5.774 5.767 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -3.426 2.278 8.192 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -1.162 6.710 8.300 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -3.753 3.794 10.121 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -2.627 6.007 10.188 1.00 0.00 H new ATOM 189 N VAL A 33 -2.589 -1.450 6.677 1.00 0.00 N ATOM 190 CA VAL A 33 -3.273 -2.728 6.565 1.00 0.00 C ATOM 191 C VAL A 33 -4.740 -2.492 6.917 1.00 0.00 C ATOM 192 O VAL A 33 -5.051 -2.159 8.059 1.00 0.00 O ATOM 193 CB VAL A 33 -2.618 -3.757 7.502 1.00 0.00 C ATOM 194 CG1 VAL A 33 -3.391 -5.083 7.507 1.00 0.00 C ATOM 195 CG2 VAL A 33 -1.179 -4.039 7.057 1.00 0.00 C ATOM 0 H VAL A 33 -2.775 -0.980 7.563 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.202 -3.130 5.554 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.629 -3.333 8.506 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -2.901 -5.787 8.179 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.412 -4.908 7.846 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -3.410 -5.497 6.499 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.727 -4.769 7.729 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.183 -4.434 6.041 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.602 -3.115 7.084 1.00 0.00 H new