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=-0.25) USER MOD Single : A 31 HIS : no HE2:sc= -0.784 K(o=-0.78,f=-2.5) USER MOD ----------------------------------------------------------------- ATOM 17 N HIS A 24 -5.288 0.207 9.824 1.00 0.00 N ATOM 18 CA HIS A 24 -4.347 0.412 10.915 1.00 0.00 C ATOM 19 C HIS A 24 -2.921 0.355 10.372 1.00 0.00 C ATOM 20 O HIS A 24 -2.647 -0.358 9.406 1.00 0.00 O ATOM 21 CB HIS A 24 -4.570 -0.639 12.008 1.00 0.00 C ATOM 22 CG HIS A 24 -4.281 -2.053 11.570 1.00 0.00 C ATOM 23 ND1 HIS A 24 -5.217 -2.838 10.918 1.00 0.00 N ATOM 24 CD2 HIS A 24 -3.157 -2.838 11.672 1.00 0.00 C ATOM 25 CE1 HIS A 24 -4.642 -4.028 10.679 1.00 0.00 C ATOM 26 NE2 HIS A 24 -3.384 -4.094 11.119 1.00 0.00 N ATOM 0 HA HIS A 24 -4.508 1.394 11.361 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.938 -0.398 12.863 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.604 -0.580 12.349 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.226 -2.523 12.120 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -5.145 -4.845 10.183 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -2.739 -4.882 11.063 1.00 0.00 H new ATOM 34 N TRP A 25 -2.015 1.113 10.997 1.00 0.00 N ATOM 35 CA TRP A 25 -0.622 1.176 10.598 1.00 0.00 C ATOM 36 C TRP A 25 0.135 -0.027 11.155 1.00 0.00 C ATOM 37 O TRP A 25 0.358 -0.112 12.363 1.00 0.00 O ATOM 38 CB TRP A 25 -0.004 2.485 11.092 1.00 0.00 C ATOM 39 CG TRP A 25 1.446 2.655 10.765 1.00 0.00 C ATOM 40 CD1 TRP A 25 2.460 2.678 11.658 1.00 0.00 C ATOM 41 CD2 TRP A 25 2.068 2.829 9.457 1.00 0.00 C ATOM 42 NE1 TRP A 25 3.660 2.874 11.006 1.00 0.00 N ATOM 43 CE2 TRP A 25 3.472 2.985 9.643 1.00 0.00 C ATOM 44 CE3 TRP A 25 1.587 2.886 8.133 1.00 0.00 C ATOM 45 CZ2 TRP A 25 4.348 3.207 8.571 1.00 0.00 C ATOM 46 CZ3 TRP A 25 2.457 3.111 7.050 1.00 0.00 C ATOM 47 CH2 TRP A 25 3.837 3.266 7.267 1.00 0.00 C ATOM 0 H TRP A 25 -2.238 1.702 11.800 1.00 0.00 H new ATOM 0 HA TRP A 25 -0.554 1.148 9.510 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -0.560 3.318 10.662 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -0.128 2.544 12.173 1.00 0.00 H new ATOM 0 HD1 TRP A 25 2.348 2.560 12.726 1.00 0.00 H new ATOM 0 HE1 TRP A 25 4.567 2.930 11.470 1.00 0.00 H new ATOM 0 HE3 TRP A 25 0.531 2.755 7.946 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 5.406 3.331 8.748 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 2.062 3.165 6.046 1.00 0.00 H new ATOM 0 HH2 TRP A 25 4.502 3.430 6.432 1.00 0.00 H new ATOM 58 N ASP A 26 0.550 -0.940 10.271 1.00 0.00 N ATOM 59 CA ASP A 26 1.430 -2.042 10.619 1.00 0.00 C ATOM 60 C ASP A 26 2.867 -1.564 10.429 1.00 0.00 C ATOM 61 O ASP A 26 3.426 -1.667 9.337 1.00 0.00 O ATOM 62 CB ASP A 26 1.108 -3.266 9.759 1.00 0.00 C ATOM 63 CG ASP A 26 2.057 -4.422 10.062 1.00 0.00 C ATOM 64 OD1 ASP A 26 1.814 -5.108 11.078 1.00 0.00 O ATOM 65 OD2 ASP A 26 3.015 -4.595 9.277 1.00 0.00 O ATOM 0 H ASP A 26 0.278 -0.928 9.288 1.00 0.00 H new ATOM 0 HA ASP A 26 1.290 -2.347 11.656 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.080 -3.580 9.940 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.180 -3.001 8.704 1.00 0.00 H new ATOM 70 N LEU A 27 3.455 -1.039 11.508 1.00 0.00 N ATOM 71 CA LEU A 27 4.833 -0.571 11.551 1.00 0.00 C ATOM 72 C LEU A 27 5.855 -1.680 11.270 1.00 0.00 C ATOM 73 O LEU A 27 6.949 -1.386 10.792 1.00 0.00 O ATOM 74 CB LEU A 27 5.119 0.143 12.884 1.00 0.00 C ATOM 75 CG LEU A 27 5.286 -0.757 14.124 1.00 0.00 C ATOM 76 CD1 LEU A 27 5.703 0.121 15.310 1.00 0.00 C ATOM 77 CD2 LEU A 27 4.007 -1.516 14.504 1.00 0.00 C ATOM 0 H LEU A 27 2.968 -0.927 12.397 1.00 0.00 H new ATOM 0 HA LEU A 27 4.950 0.149 10.741 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.027 0.734 12.766 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.306 0.843 13.077 1.00 0.00 H new ATOM 0 HG LEU A 27 6.041 -1.504 13.880 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.826 -0.500 16.197 1.00 0.00 H new ATOM 0 HD12 LEU A 27 6.646 0.617 15.081 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.934 0.871 15.496 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.196 -2.130 15.385 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.212 -0.803 14.722 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.703 -2.155 13.675 1.00 0.00 H new ATOM 89 N LEU A 28 5.504 -2.940 11.567 1.00 0.00 N ATOM 90 CA LEU A 28 6.373 -4.102 11.418 1.00 0.00 C ATOM 91 C LEU A 28 6.901 -4.213 9.986 1.00 0.00 C ATOM 92 O LEU A 28 8.110 -4.294 9.782 1.00 0.00 O ATOM 93 CB LEU A 28 5.601 -5.361 11.843 1.00 0.00 C ATOM 94 CG LEU A 28 6.397 -6.669 11.696 1.00 0.00 C ATOM 95 CD1 LEU A 28 7.658 -6.678 12.567 1.00 0.00 C ATOM 96 CD2 LEU A 28 5.499 -7.846 12.091 1.00 0.00 C ATOM 0 H LEU A 28 4.580 -3.178 11.927 1.00 0.00 H new ATOM 0 HA LEU A 28 7.245 -3.992 12.063 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.293 -5.251 12.883 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.691 -5.434 11.247 1.00 0.00 H new ATOM 0 HG LEU A 28 6.714 -6.755 10.657 1.00 0.00 H new ATOM 0 HD11 LEU A 28 8.188 -7.621 12.431 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.307 -5.852 12.276 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.377 -6.568 13.615 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.055 -8.778 11.990 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.176 -7.726 13.125 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.626 -7.872 11.439 1.00 0.00 H new ATOM 108 N VAL A 29 5.992 -4.196 9.005 1.00 0.00 N ATOM 109 CA VAL A 29 6.334 -4.179 7.588 1.00 0.00 C ATOM 110 C VAL A 29 6.481 -2.726 7.116 1.00 0.00 C ATOM 111 O VAL A 29 7.205 -2.467 6.157 1.00 0.00 O ATOM 112 CB VAL A 29 5.264 -4.939 6.788 1.00 0.00 C ATOM 113 CG1 VAL A 29 5.582 -4.960 5.286 1.00 0.00 C ATOM 114 CG2 VAL A 29 5.134 -6.388 7.278 1.00 0.00 C ATOM 0 H VAL A 29 4.987 -4.194 9.180 1.00 0.00 H new ATOM 0 HA VAL A 29 7.287 -4.682 7.424 1.00 0.00 H new ATOM 0 HB VAL A 29 4.325 -4.408 6.947 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.802 -5.507 4.756 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.628 -3.938 4.910 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.542 -5.450 5.124 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.370 -6.902 6.695 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.089 -6.900 7.157 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.851 -6.392 8.331 1.00 0.00 H new ATOM 124 N ARG A 30 5.812 -1.787 7.802 1.00 0.00 N ATOM 125 CA ARG A 30 5.872 -0.349 7.584 1.00 0.00 C ATOM 126 C ARG A 30 4.917 0.045 6.455 1.00 0.00 C ATOM 127 O ARG A 30 5.308 0.710 5.497 1.00 0.00 O ATOM 128 CB ARG A 30 7.325 0.129 7.400 1.00 0.00 C ATOM 129 CG ARG A 30 7.477 1.622 7.715 1.00 0.00 C ATOM 130 CD ARG A 30 8.933 2.078 7.581 1.00 0.00 C ATOM 131 NE ARG A 30 9.786 1.455 8.601 1.00 0.00 N ATOM 132 CZ ARG A 30 11.113 1.631 8.700 1.00 0.00 C ATOM 133 NH1 ARG A 30 11.767 2.428 7.843 1.00 0.00 N ATOM 134 NH2 ARG A 30 11.793 1.002 9.668 1.00 0.00 N ATOM 0 H ARG A 30 5.181 -2.033 8.565 1.00 0.00 H new ATOM 0 HA ARG A 30 5.523 0.178 8.472 1.00 0.00 H new ATOM 0 HB2 ARG A 30 7.983 -0.448 8.050 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.643 -0.061 6.375 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.849 2.203 7.040 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.124 1.819 8.727 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.305 1.824 6.589 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.986 3.163 7.673 1.00 0.00 H new ATOM 0 HE ARG A 30 9.338 0.844 9.284 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.256 2.910 7.104 1.00 0.00 H new ATOM 0 HH12 ARG A 30 12.776 2.552 7.930 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.302 0.394 10.324 1.00 0.00 H new ATOM 0 HH22 ARG A 30 12.802 1.131 9.749 1.00 0.00 H new ATOM 148 N HIS A 31 3.653 -0.381 6.581 1.00 0.00 N ATOM 149 CA HIS A 31 2.582 -0.064 5.646 1.00 0.00 C ATOM 150 C HIS A 31 1.232 -0.042 6.361 1.00 0.00 C ATOM 151 O HIS A 31 1.112 -0.523 7.487 1.00 0.00 O ATOM 152 CB HIS A 31 2.586 -1.045 4.463 1.00 0.00 C ATOM 153 CG HIS A 31 2.374 -2.503 4.797 1.00 0.00 C ATOM 154 ND1 HIS A 31 1.982 -2.958 6.047 1.00 0.00 N ATOM 155 CD2 HIS A 31 2.477 -3.636 4.026 1.00 0.00 C ATOM 156 CE1 HIS A 31 1.850 -4.293 5.969 1.00 0.00 C ATOM 157 NE2 HIS A 31 2.143 -4.770 4.760 1.00 0.00 N ATOM 0 H HIS A 31 3.347 -0.969 7.356 1.00 0.00 H new ATOM 0 HA HIS A 31 2.755 0.934 5.243 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.809 -0.739 3.763 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.539 -0.949 3.943 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.823 -2.384 6.875 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.777 -3.645 2.989 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.540 -4.913 6.797 1.00 0.00 H new ATOM 165 N TRP A 32 0.211 0.496 5.686 1.00 0.00 N ATOM 166 CA TRP A 32 -1.169 0.443 6.147 1.00 0.00 C ATOM 167 C TRP A 32 -1.776 -0.915 5.797 1.00 0.00 C ATOM 168 O TRP A 32 -1.491 -1.467 4.735 1.00 0.00 O ATOM 169 CB TRP A 32 -1.977 1.582 5.519 1.00 0.00 C ATOM 170 CG TRP A 32 -1.632 2.940 6.042 1.00 0.00 C ATOM 171 CD1 TRP A 32 -0.791 3.824 5.462 1.00 0.00 C ATOM 172 CD2 TRP A 32 -2.076 3.568 7.281 1.00 0.00 C ATOM 173 NE1 TRP A 32 -0.677 4.952 6.250 1.00 0.00 N ATOM 174 CE2 TRP A 32 -1.444 4.842 7.393 1.00 0.00 C ATOM 175 CE3 TRP A 32 -2.941 3.186 8.328 1.00 0.00 C ATOM 176 CZ2 TRP A 32 -1.654 5.688 8.491 1.00 0.00 C ATOM 177 CZ3 TRP A 32 -3.157 4.026 9.437 1.00 0.00 C ATOM 178 CH2 TRP A 32 -2.515 5.273 9.520 1.00 0.00 C ATOM 0 H TRP A 32 0.326 0.983 4.797 1.00 0.00 H new ATOM 0 HA TRP A 32 -1.195 0.566 7.230 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -1.822 1.570 4.440 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.037 1.398 5.691 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -0.283 3.671 4.521 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -0.101 5.761 6.018 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -3.446 2.233 8.278 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -1.160 6.647 8.545 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -3.820 3.710 10.229 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -2.683 5.912 10.374 1.00 0.00 H new ATOM 189 N VAL A 33 -2.609 -1.441 6.701 1.00 0.00 N ATOM 190 CA VAL A 33 -3.307 -2.708 6.553 1.00 0.00 C ATOM 191 C VAL A 33 -4.780 -2.458 6.868 1.00 0.00 C ATOM 192 O VAL A 33 -5.121 -2.176 8.015 1.00 0.00 O ATOM 193 CB VAL A 33 -2.694 -3.757 7.496 1.00 0.00 C ATOM 194 CG1 VAL A 33 -3.461 -5.085 7.427 1.00 0.00 C ATOM 195 CG2 VAL A 33 -1.230 -4.022 7.129 1.00 0.00 C ATOM 0 H VAL A 33 -2.818 -0.975 7.584 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.212 -3.097 5.539 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.758 -3.356 8.507 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.003 -5.805 8.105 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.499 -4.921 7.718 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -3.427 -5.472 6.409 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.814 -4.767 7.807 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.173 -4.392 6.105 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.661 -3.096 7.213 1.00 0.00 H new