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= -0.0388 X(o=-0.039,f=-0.33) USER MOD Single : A 31 HIS : no HD1:sc= -0.824 K(o=-0.82,f=-2.3) USER MOD ----------------------------------------------------------------- ATOM 17 N HIS A 24 -5.273 0.193 9.765 1.00 0.00 N ATOM 18 CA HIS A 24 -4.352 0.370 10.878 1.00 0.00 C ATOM 19 C HIS A 24 -2.921 0.339 10.345 1.00 0.00 C ATOM 20 O HIS A 24 -2.643 -0.325 9.347 1.00 0.00 O ATOM 21 CB HIS A 24 -4.574 -0.719 11.936 1.00 0.00 C ATOM 22 CG HIS A 24 -4.211 -2.111 11.481 1.00 0.00 C ATOM 23 ND1 HIS A 24 -5.147 -3.003 10.984 1.00 0.00 N ATOM 24 CD2 HIS A 24 -3.012 -2.785 11.442 1.00 0.00 C ATOM 25 CE1 HIS A 24 -4.492 -4.132 10.665 1.00 0.00 C ATOM 26 NE2 HIS A 24 -3.185 -4.066 10.928 1.00 0.00 N ATOM 0 HA HIS A 24 -4.532 1.332 11.357 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.987 -0.474 12.821 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.622 -0.709 12.236 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.067 -2.376 11.766 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -4.972 -5.001 10.241 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -2.478 -4.787 10.785 1.00 0.00 H new ATOM 34 N TRP A 25 -2.012 1.056 11.011 1.00 0.00 N ATOM 35 CA TRP A 25 -0.610 1.087 10.634 1.00 0.00 C ATOM 36 C TRP A 25 0.089 -0.171 11.146 1.00 0.00 C ATOM 37 O TRP A 25 0.224 -0.351 12.356 1.00 0.00 O ATOM 38 CB TRP A 25 0.052 2.343 11.203 1.00 0.00 C ATOM 39 CG TRP A 25 1.517 2.464 10.915 1.00 0.00 C ATOM 40 CD1 TRP A 25 2.508 2.375 11.828 1.00 0.00 C ATOM 41 CD2 TRP A 25 2.177 2.697 9.636 1.00 0.00 C ATOM 42 NE1 TRP A 25 3.731 2.554 11.215 1.00 0.00 N ATOM 43 CE2 TRP A 25 3.582 2.769 9.861 1.00 0.00 C ATOM 44 CE3 TRP A 25 1.730 2.864 8.307 1.00 0.00 C ATOM 45 CZ2 TRP A 25 4.495 3.018 8.826 1.00 0.00 C ATOM 46 CZ3 TRP A 25 2.635 3.127 7.264 1.00 0.00 C ATOM 47 CH2 TRP A 25 4.014 3.207 7.520 1.00 0.00 C ATOM 0 H TRP A 25 -2.234 1.629 11.825 1.00 0.00 H new ATOM 0 HA TRP A 25 -0.526 1.114 9.548 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -0.457 3.219 10.801 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -0.094 2.357 12.283 1.00 0.00 H new ATOM 0 HD1 TRP A 25 2.364 2.191 12.882 1.00 0.00 H new ATOM 0 HE1 TRP A 25 4.628 2.530 11.700 1.00 0.00 H new ATOM 0 HE3 TRP A 25 0.675 2.788 8.088 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 5.554 3.064 9.031 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 2.267 3.269 6.258 1.00 0.00 H new ATOM 0 HH2 TRP A 25 4.703 3.413 6.714 1.00 0.00 H new ATOM 58 N ASP A 26 0.552 -1.021 10.225 1.00 0.00 N ATOM 59 CA ASP A 26 1.401 -2.155 10.548 1.00 0.00 C ATOM 60 C ASP A 26 2.849 -1.671 10.484 1.00 0.00 C ATOM 61 O ASP A 26 3.436 -1.592 9.407 1.00 0.00 O ATOM 62 CB ASP A 26 1.136 -3.311 9.578 1.00 0.00 C ATOM 63 CG ASP A 26 2.100 -4.468 9.820 1.00 0.00 C ATOM 64 OD1 ASP A 26 1.827 -5.252 10.754 1.00 0.00 O ATOM 65 OD2 ASP A 26 3.100 -4.545 9.073 1.00 0.00 O ATOM 0 H ASP A 26 0.343 -0.935 9.230 1.00 0.00 H new ATOM 0 HA ASP A 26 1.189 -2.537 11.547 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.110 -3.659 9.695 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.238 -2.958 8.552 1.00 0.00 H new ATOM 70 N LEU A 27 3.405 -1.343 11.655 1.00 0.00 N ATOM 71 CA LEU A 27 4.761 -0.836 11.817 1.00 0.00 C ATOM 72 C LEU A 27 5.819 -1.894 11.485 1.00 0.00 C ATOM 73 O LEU A 27 6.947 -1.537 11.160 1.00 0.00 O ATOM 74 CB LEU A 27 4.909 -0.297 13.250 1.00 0.00 C ATOM 75 CG LEU A 27 6.237 0.441 13.501 1.00 0.00 C ATOM 76 CD1 LEU A 27 5.994 1.682 14.368 1.00 0.00 C ATOM 77 CD2 LEU A 27 7.254 -0.459 14.217 1.00 0.00 C ATOM 0 H LEU A 27 2.904 -1.428 12.540 1.00 0.00 H new ATOM 0 HA LEU A 27 4.931 -0.027 11.107 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.082 0.381 13.461 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.827 -1.128 13.951 1.00 0.00 H new ATOM 0 HG LEU A 27 6.638 0.728 12.529 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.939 2.197 14.540 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.303 2.353 13.858 1.00 0.00 H new ATOM 0 HD13 LEU A 27 5.567 1.380 15.324 1.00 0.00 H new ATOM 0 HD21 LEU A 27 8.179 0.094 14.378 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.848 -0.774 15.178 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.458 -1.337 13.604 1.00 0.00 H new ATOM 89 N LEU A 28 5.469 -3.185 11.561 1.00 0.00 N ATOM 90 CA LEU A 28 6.386 -4.286 11.292 1.00 0.00 C ATOM 91 C LEU A 28 6.958 -4.159 9.877 1.00 0.00 C ATOM 92 O LEU A 28 8.176 -4.120 9.704 1.00 0.00 O ATOM 93 CB LEU A 28 5.672 -5.635 11.471 1.00 0.00 C ATOM 94 CG LEU A 28 5.460 -6.057 12.937 1.00 0.00 C ATOM 95 CD1 LEU A 28 4.533 -5.117 13.717 1.00 0.00 C ATOM 96 CD2 LEU A 28 4.864 -7.469 12.958 1.00 0.00 C ATOM 0 H LEU A 28 4.530 -3.491 11.814 1.00 0.00 H new ATOM 0 HA LEU A 28 7.210 -4.241 12.004 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.702 -5.586 10.976 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.250 -6.408 10.964 1.00 0.00 H new ATOM 0 HG LEU A 28 6.434 -6.018 13.426 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.429 -5.475 14.741 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.956 -4.113 13.725 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.553 -5.094 13.240 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.708 -7.783 13.990 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.910 -7.469 12.430 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.550 -8.161 12.468 1.00 0.00 H new ATOM 108 N VAL A 29 6.075 -4.082 8.877 1.00 0.00 N ATOM 109 CA VAL A 29 6.440 -3.917 7.474 1.00 0.00 C ATOM 110 C VAL A 29 6.534 -2.427 7.119 1.00 0.00 C ATOM 111 O VAL A 29 7.254 -2.072 6.189 1.00 0.00 O ATOM 112 CB VAL A 29 5.420 -4.650 6.589 1.00 0.00 C ATOM 113 CG1 VAL A 29 5.768 -4.536 5.098 1.00 0.00 C ATOM 114 CG2 VAL A 29 5.337 -6.139 6.955 1.00 0.00 C ATOM 0 H VAL A 29 5.067 -4.134 9.027 1.00 0.00 H new ATOM 0 HA VAL A 29 7.422 -4.356 7.296 1.00 0.00 H new ATOM 0 HB VAL A 29 4.459 -4.169 6.769 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.021 -5.068 4.508 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.780 -3.486 4.806 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.750 -4.973 4.919 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.607 -6.632 6.312 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.314 -6.603 6.817 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.031 -6.241 7.996 1.00 0.00 H new ATOM 124 N ARG A 30 5.812 -1.568 7.856 1.00 0.00 N ATOM 125 CA ARG A 30 5.715 -0.126 7.663 1.00 0.00 C ATOM 126 C ARG A 30 4.813 0.180 6.471 1.00 0.00 C ATOM 127 O ARG A 30 5.229 0.823 5.509 1.00 0.00 O ATOM 128 CB ARG A 30 7.088 0.570 7.598 1.00 0.00 C ATOM 129 CG ARG A 30 7.870 0.303 8.886 1.00 0.00 C ATOM 130 CD ARG A 30 9.246 0.972 8.882 1.00 0.00 C ATOM 131 NE ARG A 30 9.906 0.818 10.185 1.00 0.00 N ATOM 132 CZ ARG A 30 10.406 -0.329 10.680 1.00 0.00 C ATOM 133 NH1 ARG A 30 10.388 -1.462 9.963 1.00 0.00 N ATOM 134 NH2 ARG A 30 10.930 -0.339 11.912 1.00 0.00 N ATOM 0 H ARG A 30 5.251 -1.887 8.646 1.00 0.00 H new ATOM 0 HA ARG A 30 5.246 0.305 8.547 1.00 0.00 H new ATOM 0 HB2 ARG A 30 7.650 0.204 6.739 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.955 1.643 7.459 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.295 0.665 9.738 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.992 -0.772 9.018 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.867 0.532 8.101 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.140 2.031 8.646 1.00 0.00 H new ATOM 0 HE ARG A 30 9.993 1.653 10.765 1.00 0.00 H new ATOM 0 HH11 ARG A 30 9.990 -1.465 9.024 1.00 0.00 H new ATOM 0 HH12 ARG A 30 10.772 -2.321 10.357 1.00 0.00 H new ATOM 0 HH21 ARG A 30 10.947 0.517 12.466 1.00 0.00 H new ATOM 0 HH22 ARG A 30 11.312 -1.203 12.297 1.00 0.00 H new ATOM 148 N HIS A 31 3.561 -0.285 6.558 1.00 0.00 N ATOM 149 CA HIS A 31 2.504 0.023 5.607 1.00 0.00 C ATOM 150 C HIS A 31 1.144 -0.010 6.302 1.00 0.00 C ATOM 151 O HIS A 31 1.018 -0.540 7.406 1.00 0.00 O ATOM 152 CB HIS A 31 2.561 -0.913 4.390 1.00 0.00 C ATOM 153 CG HIS A 31 2.413 -2.391 4.669 1.00 0.00 C ATOM 154 ND1 HIS A 31 2.041 -2.906 5.901 1.00 0.00 N ATOM 155 CD2 HIS A 31 2.566 -3.490 3.858 1.00 0.00 C ATOM 156 CE1 HIS A 31 1.974 -4.242 5.778 1.00 0.00 C ATOM 157 NE2 HIS A 31 2.287 -4.663 4.552 1.00 0.00 N ATOM 0 H HIS A 31 3.255 -0.900 7.312 1.00 0.00 H new ATOM 0 HA HIS A 31 2.656 1.033 5.227 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.776 -0.617 3.695 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.513 -0.755 3.882 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.863 -3.449 2.821 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.697 -4.904 6.585 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.315 -5.621 4.204 1.00 0.00 H new ATOM 165 N TRP A 32 0.126 0.546 5.640 1.00 0.00 N ATOM 166 CA TRP A 32 -1.251 0.527 6.108 1.00 0.00 C ATOM 167 C TRP A 32 -1.914 -0.791 5.712 1.00 0.00 C ATOM 168 O TRP A 32 -1.722 -1.269 4.594 1.00 0.00 O ATOM 169 CB TRP A 32 -2.002 1.729 5.533 1.00 0.00 C ATOM 170 CG TRP A 32 -1.562 3.044 6.096 1.00 0.00 C ATOM 171 CD1 TRP A 32 -0.678 3.895 5.531 1.00 0.00 C ATOM 172 CD2 TRP A 32 -1.940 3.649 7.367 1.00 0.00 C ATOM 173 NE1 TRP A 32 -0.481 4.984 6.356 1.00 0.00 N ATOM 174 CE2 TRP A 32 -1.233 4.879 7.509 1.00 0.00 C ATOM 175 CE3 TRP A 32 -2.800 3.276 8.421 1.00 0.00 C ATOM 176 CZ2 TRP A 32 -1.372 5.695 8.642 1.00 0.00 C ATOM 177 CZ3 TRP A 32 -2.949 4.089 9.561 1.00 0.00 C ATOM 178 CH2 TRP A 32 -2.237 5.296 9.673 1.00 0.00 C ATOM 0 H TRP A 32 0.244 1.029 4.749 1.00 0.00 H new ATOM 0 HA TRP A 32 -1.276 0.600 7.195 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -1.869 1.745 4.451 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.068 1.603 5.721 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -0.197 3.746 4.576 1.00 0.00 H new ATOM 0 HE1 TRP A 32 0.139 5.765 6.142 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -3.354 2.351 8.352 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.820 6.620 8.720 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -3.615 3.783 10.355 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -2.355 5.915 10.550 1.00 0.00 H new ATOM 189 N VAL A 33 -2.681 -1.376 6.640 1.00 0.00 N ATOM 190 CA VAL A 33 -3.346 -2.661 6.483 1.00 0.00 C ATOM 191 C VAL A 33 -4.784 -2.535 6.982 1.00 0.00 C ATOM 192 O VAL A 33 -5.008 -2.185 8.138 1.00 0.00 O ATOM 193 CB VAL A 33 -2.582 -3.739 7.274 1.00 0.00 C ATOM 194 CG1 VAL A 33 -3.280 -5.103 7.177 1.00 0.00 C ATOM 195 CG2 VAL A 33 -1.147 -3.888 6.762 1.00 0.00 C ATOM 0 H VAL A 33 -2.857 -0.948 7.549 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.359 -2.955 5.433 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.567 -3.413 8.314 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -2.716 -5.842 7.746 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.289 -5.025 7.583 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -3.332 -5.412 6.133 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.633 -4.656 7.340 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.164 -4.175 5.711 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.622 -2.939 6.871 1.00 0.00 H new