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=-0.16) USER MOD Single : A 31 HIS : no HD1:sc= -0.433 X(o=-0.43,f=-0.066) USER MOD ----------------------------------------------------------------- ATOM 17 N HIS A 24 -5.243 0.246 9.738 1.00 0.00 N ATOM 18 CA HIS A 24 -4.325 0.393 10.860 1.00 0.00 C ATOM 19 C HIS A 24 -2.890 0.205 10.377 1.00 0.00 C ATOM 20 O HIS A 24 -2.613 -0.684 9.573 1.00 0.00 O ATOM 21 CB HIS A 24 -4.688 -0.597 11.974 1.00 0.00 C ATOM 22 CG HIS A 24 -4.642 -2.045 11.559 1.00 0.00 C ATOM 23 ND1 HIS A 24 -5.699 -2.669 10.916 1.00 0.00 N ATOM 24 CD2 HIS A 24 -3.675 -3.013 11.689 1.00 0.00 C ATOM 25 CE1 HIS A 24 -5.335 -3.942 10.693 1.00 0.00 C ATOM 26 NE2 HIS A 24 -4.111 -4.219 11.148 1.00 0.00 N ATOM 0 HA HIS A 24 -4.410 1.397 11.276 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.005 -0.450 12.811 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.690 -0.367 12.336 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.710 -2.859 12.148 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -5.966 -4.665 10.198 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -3.612 -5.107 11.108 1.00 0.00 H new ATOM 34 N TRP A 25 -1.979 1.054 10.862 1.00 0.00 N ATOM 35 CA TRP A 25 -0.583 1.035 10.465 1.00 0.00 C ATOM 36 C TRP A 25 0.143 -0.131 11.132 1.00 0.00 C ATOM 37 O TRP A 25 0.273 -0.160 12.355 1.00 0.00 O ATOM 38 CB TRP A 25 0.077 2.364 10.839 1.00 0.00 C ATOM 39 CG TRP A 25 1.531 2.465 10.494 1.00 0.00 C ATOM 40 CD1 TRP A 25 2.557 2.352 11.366 1.00 0.00 C ATOM 41 CD2 TRP A 25 2.143 2.701 9.193 1.00 0.00 C ATOM 42 NE1 TRP A 25 3.756 2.530 10.707 1.00 0.00 N ATOM 43 CE2 TRP A 25 3.556 2.759 9.361 1.00 0.00 C ATOM 44 CE3 TRP A 25 1.646 2.884 7.885 1.00 0.00 C ATOM 45 CZ2 TRP A 25 4.430 3.008 8.293 1.00 0.00 C ATOM 46 CZ3 TRP A 25 2.511 3.140 6.806 1.00 0.00 C ATOM 47 CH2 TRP A 25 3.901 3.205 7.008 1.00 0.00 C ATOM 0 H TRP A 25 -2.200 1.777 11.547 1.00 0.00 H new ATOM 0 HA TRP A 25 -0.521 0.902 9.385 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -0.457 3.172 10.339 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -0.039 2.521 11.911 1.00 0.00 H new ATOM 0 HD1 TRP A 25 2.454 2.152 12.422 1.00 0.00 H new ATOM 0 HE1 TRP A 25 4.671 2.497 11.156 1.00 0.00 H new ATOM 0 HE3 TRP A 25 0.582 2.826 7.709 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 5.497 3.048 8.457 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 2.105 3.288 5.816 1.00 0.00 H new ATOM 0 HH2 TRP A 25 4.560 3.406 6.176 1.00 0.00 H new ATOM 58 N ASP A 26 0.638 -1.070 10.321 1.00 0.00 N ATOM 59 CA ASP A 26 1.530 -2.126 10.767 1.00 0.00 C ATOM 60 C ASP A 26 2.959 -1.607 10.631 1.00 0.00 C ATOM 61 O ASP A 26 3.484 -1.505 9.524 1.00 0.00 O ATOM 62 CB ASP A 26 1.298 -3.393 9.942 1.00 0.00 C ATOM 63 CG ASP A 26 2.307 -4.480 10.300 1.00 0.00 C ATOM 64 OD1 ASP A 26 2.044 -5.200 11.287 1.00 0.00 O ATOM 65 OD2 ASP A 26 3.330 -4.568 9.586 1.00 0.00 O ATOM 0 H ASP A 26 0.423 -1.112 9.325 1.00 0.00 H new ATOM 0 HA ASP A 26 1.341 -2.391 11.807 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.287 -3.762 10.114 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.375 -3.158 8.881 1.00 0.00 H new ATOM 70 N LEU A 27 3.575 -1.276 11.771 1.00 0.00 N ATOM 71 CA LEU A 27 4.919 -0.723 11.857 1.00 0.00 C ATOM 72 C LEU A 27 5.989 -1.741 11.446 1.00 0.00 C ATOM 73 O LEU A 27 7.040 -1.344 10.951 1.00 0.00 O ATOM 74 CB LEU A 27 5.140 -0.220 13.293 1.00 0.00 C ATOM 75 CG LEU A 27 6.506 0.442 13.550 1.00 0.00 C ATOM 76 CD1 LEU A 27 6.704 1.709 12.708 1.00 0.00 C ATOM 77 CD2 LEU A 27 6.611 0.808 15.034 1.00 0.00 C ATOM 0 H LEU A 27 3.134 -1.391 12.683 1.00 0.00 H new ATOM 0 HA LEU A 27 5.013 0.106 11.155 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.355 0.496 13.535 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.027 -1.061 13.977 1.00 0.00 H new ATOM 0 HG LEU A 27 7.280 -0.271 13.266 1.00 0.00 H new ATOM 0 HD11 LEU A 27 7.682 2.140 12.924 1.00 0.00 H new ATOM 0 HD12 LEU A 27 6.645 1.455 11.650 1.00 0.00 H new ATOM 0 HD13 LEU A 27 5.926 2.433 12.952 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.576 1.278 15.226 1.00 0.00 H new ATOM 0 HD22 LEU A 27 5.812 1.501 15.295 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.520 -0.094 15.639 1.00 0.00 H new ATOM 89 N LEU A 28 5.734 -3.040 11.652 1.00 0.00 N ATOM 90 CA LEU A 28 6.696 -4.103 11.382 1.00 0.00 C ATOM 91 C LEU A 28 7.128 -4.079 9.913 1.00 0.00 C ATOM 92 O LEU A 28 8.322 -4.057 9.622 1.00 0.00 O ATOM 93 CB LEU A 28 6.106 -5.475 11.752 1.00 0.00 C ATOM 94 CG LEU A 28 5.930 -5.769 13.255 1.00 0.00 C ATOM 95 CD1 LEU A 28 7.260 -5.736 14.016 1.00 0.00 C ATOM 96 CD2 LEU A 28 4.905 -4.865 13.950 1.00 0.00 C ATOM 0 H LEU A 28 4.843 -3.380 12.015 1.00 0.00 H new ATOM 0 HA LEU A 28 7.577 -3.932 12.000 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.133 -5.568 11.271 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.747 -6.247 11.327 1.00 0.00 H new ATOM 0 HG LEU A 28 5.533 -6.784 13.287 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.082 -5.949 15.070 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.934 -6.486 13.603 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.711 -4.749 13.917 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.838 -5.134 15.004 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.217 -3.825 13.860 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.930 -4.993 13.481 1.00 0.00 H new ATOM 108 N VAL A 29 6.153 -4.073 8.997 1.00 0.00 N ATOM 109 CA VAL A 29 6.378 -4.004 7.557 1.00 0.00 C ATOM 110 C VAL A 29 6.420 -2.541 7.088 1.00 0.00 C ATOM 111 O VAL A 29 7.056 -2.247 6.079 1.00 0.00 O ATOM 112 CB VAL A 29 5.293 -4.828 6.842 1.00 0.00 C ATOM 113 CG1 VAL A 29 5.368 -4.708 5.314 1.00 0.00 C ATOM 114 CG2 VAL A 29 5.397 -6.310 7.227 1.00 0.00 C ATOM 0 H VAL A 29 5.165 -4.117 9.247 1.00 0.00 H new ATOM 0 HA VAL A 29 7.347 -4.434 7.304 1.00 0.00 H new ATOM 0 HB VAL A 29 4.337 -4.419 7.168 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.579 -5.310 4.863 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.240 -3.665 5.024 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.339 -5.064 4.968 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.621 -6.875 6.711 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.376 -6.693 6.940 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.267 -6.416 8.304 1.00 0.00 H new ATOM 124 N ARG A 30 5.754 -1.632 7.815 1.00 0.00 N ATOM 125 CA ARG A 30 5.645 -0.209 7.513 1.00 0.00 C ATOM 126 C ARG A 30 4.668 0.020 6.360 1.00 0.00 C ATOM 127 O ARG A 30 5.036 0.571 5.324 1.00 0.00 O ATOM 128 CB ARG A 30 7.010 0.455 7.261 1.00 0.00 C ATOM 129 CG ARG A 30 7.933 0.350 8.481 1.00 0.00 C ATOM 130 CD ARG A 30 9.205 1.183 8.298 1.00 0.00 C ATOM 131 NE ARG A 30 8.909 2.622 8.278 1.00 0.00 N ATOM 132 CZ ARG A 30 9.822 3.589 8.090 1.00 0.00 C ATOM 133 NH1 ARG A 30 11.114 3.286 7.907 1.00 0.00 N ATOM 134 NH2 ARG A 30 9.435 4.871 8.086 1.00 0.00 N ATOM 0 H ARG A 30 5.256 -1.887 8.668 1.00 0.00 H new ATOM 0 HA ARG A 30 5.243 0.282 8.399 1.00 0.00 H new ATOM 0 HB2 ARG A 30 7.489 -0.015 6.402 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.861 1.505 7.008 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.401 0.687 9.371 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.201 -0.693 8.647 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.903 0.965 9.106 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.696 0.899 7.368 1.00 0.00 H new ATOM 0 HE ARG A 30 7.940 2.907 8.417 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.415 2.311 7.909 1.00 0.00 H new ATOM 0 HH12 ARG A 30 11.797 4.030 7.765 1.00 0.00 H new ATOM 0 HH21 ARG A 30 8.453 5.108 8.225 1.00 0.00 H new ATOM 0 HH22 ARG A 30 10.123 5.611 7.944 1.00 0.00 H new ATOM 148 N HIS A 31 3.412 -0.401 6.551 1.00 0.00 N ATOM 149 CA HIS A 31 2.324 -0.156 5.615 1.00 0.00 C ATOM 150 C HIS A 31 0.987 -0.088 6.348 1.00 0.00 C ATOM 151 O HIS A 31 0.890 -0.467 7.514 1.00 0.00 O ATOM 152 CB HIS A 31 2.300 -1.213 4.502 1.00 0.00 C ATOM 153 CG HIS A 31 1.939 -2.605 4.955 1.00 0.00 C ATOM 154 ND1 HIS A 31 1.269 -3.499 4.133 1.00 0.00 N ATOM 155 CD2 HIS A 31 2.144 -3.286 6.130 1.00 0.00 C ATOM 156 CE1 HIS A 31 1.124 -4.643 4.821 1.00 0.00 C ATOM 157 NE2 HIS A 31 1.638 -4.579 6.050 1.00 0.00 N ATOM 0 H HIS A 31 3.125 -0.929 7.375 1.00 0.00 H new ATOM 0 HA HIS A 31 2.496 0.811 5.141 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.588 -0.899 3.739 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.282 -1.244 4.029 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.633 -2.873 7.000 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.642 -5.523 4.421 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.656 -5.307 6.764 1.00 0.00 H new ATOM 165 N TRP A 32 -0.042 0.380 5.638 1.00 0.00 N ATOM 166 CA TRP A 32 -1.415 0.401 6.115 1.00 0.00 C ATOM 167 C TRP A 32 -2.079 -0.935 5.795 1.00 0.00 C ATOM 168 O TRP A 32 -2.179 -1.316 4.629 1.00 0.00 O ATOM 169 CB TRP A 32 -2.175 1.563 5.470 1.00 0.00 C ATOM 170 CG TRP A 32 -1.783 2.911 5.987 1.00 0.00 C ATOM 171 CD1 TRP A 32 -0.954 3.787 5.378 1.00 0.00 C ATOM 172 CD2 TRP A 32 -2.162 3.534 7.250 1.00 0.00 C ATOM 173 NE1 TRP A 32 -0.790 4.906 6.170 1.00 0.00 N ATOM 174 CE2 TRP A 32 -1.511 4.798 7.343 1.00 0.00 C ATOM 175 CE3 TRP A 32 -2.982 3.152 8.333 1.00 0.00 C ATOM 176 CZ2 TRP A 32 -1.665 5.640 8.455 1.00 0.00 C ATOM 177 CZ3 TRP A 32 -3.147 3.989 9.451 1.00 0.00 C ATOM 178 CH2 TRP A 32 -2.489 5.230 9.515 1.00 0.00 C ATOM 0 H TRP A 32 0.064 0.761 4.698 1.00 0.00 H new ATOM 0 HA TRP A 32 -1.430 0.549 7.195 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -2.011 1.537 4.393 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.243 1.420 5.633 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -0.489 3.635 4.415 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -0.211 5.708 5.921 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -3.492 2.200 8.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -1.156 6.592 8.495 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -3.783 3.677 10.266 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -2.617 5.867 10.378 1.00 0.00 H new ATOM 189 N VAL A 33 -2.539 -1.633 6.839 1.00 0.00 N ATOM 190 CA VAL A 33 -3.271 -2.884 6.737 1.00 0.00 C ATOM 191 C VAL A 33 -4.753 -2.552 6.892 1.00 0.00 C ATOM 192 O VAL A 33 -5.186 -2.116 7.957 1.00 0.00 O ATOM 193 CB VAL A 33 -2.782 -3.868 7.812 1.00 0.00 C ATOM 194 CG1 VAL A 33 -3.593 -5.171 7.779 1.00 0.00 C ATOM 195 CG2 VAL A 33 -1.305 -4.208 7.585 1.00 0.00 C ATOM 0 H VAL A 33 -2.404 -1.328 7.803 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.106 -3.368 5.774 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.913 -3.388 8.782 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.225 -5.848 8.550 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.645 -4.950 7.962 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -3.486 -5.642 6.802 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.970 -4.906 8.353 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.183 -4.664 6.602 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.709 -3.297 7.638 1.00 0.00 H new