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=-0.31) USER MOD Single : A 31 HIS : no HD1:sc= -0.545 K(o=-0.54,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 17 N HIS A 24 -5.194 0.305 9.684 1.00 0.00 N ATOM 18 CA HIS A 24 -4.315 0.502 10.827 1.00 0.00 C ATOM 19 C HIS A 24 -2.871 0.276 10.386 1.00 0.00 C ATOM 20 O HIS A 24 -2.585 -0.660 9.640 1.00 0.00 O ATOM 21 CB HIS A 24 -4.717 -0.427 11.979 1.00 0.00 C ATOM 22 CG HIS A 24 -4.606 -1.898 11.664 1.00 0.00 C ATOM 23 ND1 HIS A 24 -5.590 -2.590 10.977 1.00 0.00 N ATOM 24 CD2 HIS A 24 -3.631 -2.827 11.935 1.00 0.00 C ATOM 25 CE1 HIS A 24 -5.181 -3.865 10.872 1.00 0.00 C ATOM 26 NE2 HIS A 24 -3.992 -4.077 11.440 1.00 0.00 N ATOM 0 HA HIS A 24 -4.407 1.523 11.198 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.091 -0.205 12.843 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.745 -0.206 12.265 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.711 -2.617 12.460 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -5.754 -4.637 10.380 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -3.470 -4.951 11.498 1.00 0.00 H new ATOM 34 N TRP A 25 -1.962 1.145 10.836 1.00 0.00 N ATOM 35 CA TRP A 25 -0.562 1.097 10.457 1.00 0.00 C ATOM 36 C TRP A 25 0.144 -0.058 11.164 1.00 0.00 C ATOM 37 O TRP A 25 0.168 -0.105 12.394 1.00 0.00 O ATOM 38 CB TRP A 25 0.105 2.430 10.807 1.00 0.00 C ATOM 39 CG TRP A 25 1.556 2.526 10.453 1.00 0.00 C ATOM 40 CD1 TRP A 25 2.586 2.477 11.327 1.00 0.00 C ATOM 41 CD2 TRP A 25 2.160 2.716 9.140 1.00 0.00 C ATOM 42 NE1 TRP A 25 3.781 2.637 10.657 1.00 0.00 N ATOM 43 CE2 TRP A 25 3.574 2.811 9.304 1.00 0.00 C ATOM 44 CE3 TRP A 25 1.657 2.840 7.830 1.00 0.00 C ATOM 45 CZ2 TRP A 25 4.438 3.039 8.224 1.00 0.00 C ATOM 46 CZ3 TRP A 25 2.514 3.079 6.740 1.00 0.00 C ATOM 47 CH2 TRP A 25 3.902 3.183 6.936 1.00 0.00 C ATOM 0 H TRP A 25 -2.187 1.905 11.478 1.00 0.00 H new ATOM 0 HA TRP A 25 -0.487 0.931 9.382 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -0.431 3.231 10.298 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -0.004 2.603 11.878 1.00 0.00 H new ATOM 0 HD1 TRP A 25 2.488 2.334 12.393 1.00 0.00 H new ATOM 0 HE1 TRP A 25 4.698 2.628 11.103 1.00 0.00 H new ATOM 0 HE3 TRP A 25 0.594 2.750 7.659 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 5.504 3.103 8.382 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 2.103 3.183 5.747 1.00 0.00 H new ATOM 0 HH2 TRP A 25 4.554 3.373 6.097 1.00 0.00 H new ATOM 58 N ASP A 26 0.732 -0.972 10.385 1.00 0.00 N ATOM 59 CA ASP A 26 1.612 -2.014 10.889 1.00 0.00 C ATOM 60 C ASP A 26 3.045 -1.491 10.838 1.00 0.00 C ATOM 61 O ASP A 26 3.569 -1.235 9.756 1.00 0.00 O ATOM 62 CB ASP A 26 1.459 -3.283 10.047 1.00 0.00 C ATOM 63 CG ASP A 26 2.526 -4.315 10.401 1.00 0.00 C ATOM 64 OD1 ASP A 26 2.540 -4.747 11.573 1.00 0.00 O ATOM 65 OD2 ASP A 26 3.317 -4.646 9.492 1.00 0.00 O ATOM 0 H ASP A 26 0.604 -1.003 9.374 1.00 0.00 H new ATOM 0 HA ASP A 26 1.354 -2.268 11.917 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.469 -3.711 10.206 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.531 -3.031 8.989 1.00 0.00 H new ATOM 70 N LEU A 27 3.671 -1.345 12.010 1.00 0.00 N ATOM 71 CA LEU A 27 5.021 -0.820 12.159 1.00 0.00 C ATOM 72 C LEU A 27 6.071 -1.795 11.614 1.00 0.00 C ATOM 73 O LEU A 27 7.135 -1.359 11.183 1.00 0.00 O ATOM 74 CB LEU A 27 5.321 -0.521 13.637 1.00 0.00 C ATOM 75 CG LEU A 27 4.577 0.696 14.217 1.00 0.00 C ATOM 76 CD1 LEU A 27 3.097 0.416 14.512 1.00 0.00 C ATOM 77 CD2 LEU A 27 5.257 1.116 15.525 1.00 0.00 C ATOM 0 H LEU A 27 3.238 -1.596 12.899 1.00 0.00 H new ATOM 0 HA LEU A 27 5.075 0.102 11.580 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.066 -1.400 14.229 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.393 -0.360 13.750 1.00 0.00 H new ATOM 0 HG LEU A 27 4.619 1.483 13.464 1.00 0.00 H new ATOM 0 HD11 LEU A 27 2.631 1.314 14.918 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.590 0.129 13.591 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.017 -0.394 15.237 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.738 1.978 15.945 1.00 0.00 H new ATOM 0 HD22 LEU A 27 5.222 0.290 16.235 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.296 1.380 15.327 1.00 0.00 H new ATOM 89 N LEU A 28 5.789 -3.104 11.652 1.00 0.00 N ATOM 90 CA LEU A 28 6.745 -4.141 11.283 1.00 0.00 C ATOM 91 C LEU A 28 7.126 -4.030 9.805 1.00 0.00 C ATOM 92 O LEU A 28 8.305 -3.903 9.479 1.00 0.00 O ATOM 93 CB LEU A 28 6.175 -5.531 11.603 1.00 0.00 C ATOM 94 CG LEU A 28 5.744 -5.719 13.069 1.00 0.00 C ATOM 95 CD1 LEU A 28 5.157 -7.124 13.240 1.00 0.00 C ATOM 96 CD2 LEU A 28 6.913 -5.533 14.044 1.00 0.00 C ATOM 0 H LEU A 28 4.882 -3.470 11.943 1.00 0.00 H new ATOM 0 HA LEU A 28 7.652 -4.000 11.871 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.316 -5.715 10.958 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.925 -6.283 11.358 1.00 0.00 H new ATOM 0 HG LEU A 28 4.999 -4.958 13.301 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.849 -7.266 14.276 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.293 -7.240 12.585 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.911 -7.867 12.981 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.561 -5.675 15.066 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.691 -6.264 13.823 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.320 -4.527 13.937 1.00 0.00 H new ATOM 108 N VAL A 29 6.125 -4.072 8.919 1.00 0.00 N ATOM 109 CA VAL A 29 6.309 -4.005 7.475 1.00 0.00 C ATOM 110 C VAL A 29 6.280 -2.547 6.996 1.00 0.00 C ATOM 111 O VAL A 29 6.821 -2.254 5.933 1.00 0.00 O ATOM 112 CB VAL A 29 5.239 -4.865 6.779 1.00 0.00 C ATOM 113 CG1 VAL A 29 5.395 -4.856 5.252 1.00 0.00 C ATOM 114 CG2 VAL A 29 5.302 -6.322 7.261 1.00 0.00 C ATOM 0 H VAL A 29 5.147 -4.155 9.197 1.00 0.00 H new ATOM 0 HA VAL A 29 7.287 -4.407 7.211 1.00 0.00 H new ATOM 0 HB VAL A 29 4.277 -4.424 7.042 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.619 -5.476 4.803 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.302 -3.835 4.883 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.375 -5.251 4.984 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.535 -6.907 6.753 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.284 -6.738 7.036 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.132 -6.357 8.337 1.00 0.00 H new ATOM 124 N ARG A 30 5.665 -1.644 7.774 1.00 0.00 N ATOM 125 CA ARG A 30 5.552 -0.219 7.483 1.00 0.00 C ATOM 126 C ARG A 30 4.588 0.002 6.321 1.00 0.00 C ATOM 127 O ARG A 30 4.959 0.555 5.287 1.00 0.00 O ATOM 128 CB ARG A 30 6.928 0.447 7.286 1.00 0.00 C ATOM 129 CG ARG A 30 7.784 0.275 8.544 1.00 0.00 C ATOM 130 CD ARG A 30 9.171 0.899 8.371 1.00 0.00 C ATOM 131 NE ARG A 30 9.953 0.801 9.610 1.00 0.00 N ATOM 132 CZ ARG A 30 10.500 -0.324 10.102 1.00 0.00 C ATOM 133 NH1 ARG A 30 10.389 -1.493 9.453 1.00 0.00 N ATOM 134 NH2 ARG A 30 11.167 -0.279 11.263 1.00 0.00 N ATOM 0 H ARG A 30 5.218 -1.902 8.654 1.00 0.00 H new ATOM 0 HA ARG A 30 5.126 0.284 8.351 1.00 0.00 H new ATOM 0 HB2 ARG A 30 7.435 0.004 6.429 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.799 1.507 7.067 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.280 0.736 9.393 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.887 -0.786 8.772 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.701 0.396 7.562 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.069 1.945 8.083 1.00 0.00 H new ATOM 0 HE ARG A 30 10.093 1.660 10.143 1.00 0.00 H new ATOM 0 HH11 ARG A 30 9.882 -1.539 8.569 1.00 0.00 H new ATOM 0 HH12 ARG A 30 10.812 -2.335 9.844 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.256 0.604 11.766 1.00 0.00 H new ATOM 0 HH22 ARG A 30 11.585 -1.128 11.644 1.00 0.00 H new ATOM 148 N HIS A 31 3.338 -0.436 6.512 1.00 0.00 N ATOM 149 CA HIS A 31 2.243 -0.223 5.576 1.00 0.00 C ATOM 150 C HIS A 31 0.910 -0.161 6.319 1.00 0.00 C ATOM 151 O HIS A 31 0.811 -0.595 7.467 1.00 0.00 O ATOM 152 CB HIS A 31 2.237 -1.295 4.476 1.00 0.00 C ATOM 153 CG HIS A 31 2.074 -2.727 4.929 1.00 0.00 C ATOM 154 ND1 HIS A 31 1.755 -3.092 6.228 1.00 0.00 N ATOM 155 CD2 HIS A 31 2.158 -3.913 4.239 1.00 0.00 C ATOM 156 CE1 HIS A 31 1.672 -4.432 6.264 1.00 0.00 C ATOM 157 NE2 HIS A 31 1.906 -4.994 5.078 1.00 0.00 N ATOM 0 H HIS A 31 3.060 -0.959 7.342 1.00 0.00 H new ATOM 0 HA HIS A 31 2.392 0.737 5.082 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.431 -1.064 3.779 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.171 -1.218 3.920 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.389 -3.995 3.187 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.441 -4.993 7.157 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.901 -5.986 4.841 1.00 0.00 H new ATOM 165 N TRP A 32 -0.113 0.366 5.641 1.00 0.00 N ATOM 166 CA TRP A 32 -1.479 0.412 6.137 1.00 0.00 C ATOM 167 C TRP A 32 -2.172 -0.915 5.838 1.00 0.00 C ATOM 168 O TRP A 32 -2.299 -1.301 4.679 1.00 0.00 O ATOM 169 CB TRP A 32 -2.227 1.582 5.493 1.00 0.00 C ATOM 170 CG TRP A 32 -1.782 2.929 5.968 1.00 0.00 C ATOM 171 CD1 TRP A 32 -0.938 3.763 5.320 1.00 0.00 C ATOM 172 CD2 TRP A 32 -2.112 3.594 7.222 1.00 0.00 C ATOM 173 NE1 TRP A 32 -0.722 4.894 6.079 1.00 0.00 N ATOM 174 CE2 TRP A 32 -1.421 4.840 7.268 1.00 0.00 C ATOM 175 CE3 TRP A 32 -2.919 3.264 8.331 1.00 0.00 C ATOM 176 CZ2 TRP A 32 -1.527 5.714 8.361 1.00 0.00 C ATOM 177 CZ3 TRP A 32 -3.040 4.136 9.429 1.00 0.00 C ATOM 178 CH2 TRP A 32 -2.343 5.357 9.447 1.00 0.00 C ATOM 0 H TRP A 32 -0.006 0.779 4.715 1.00 0.00 H new ATOM 0 HA TRP A 32 -1.475 0.566 7.216 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -2.099 1.530 4.412 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.293 1.472 5.694 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -0.498 3.572 4.352 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -0.123 5.670 5.798 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -3.453 2.326 8.338 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.988 6.650 8.367 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -3.672 3.866 10.262 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -2.435 6.020 10.295 1.00 0.00 H new ATOM 189 N VAL A 33 -2.622 -1.599 6.895 1.00 0.00 N ATOM 190 CA VAL A 33 -3.335 -2.863 6.816 1.00 0.00 C ATOM 191 C VAL A 33 -4.821 -2.546 6.958 1.00 0.00 C ATOM 192 O VAL A 33 -5.291 -2.269 8.058 1.00 0.00 O ATOM 193 CB VAL A 33 -2.838 -3.813 7.919 1.00 0.00 C ATOM 194 CG1 VAL A 33 -3.594 -5.147 7.878 1.00 0.00 C ATOM 195 CG2 VAL A 33 -1.341 -4.092 7.750 1.00 0.00 C ATOM 0 H VAL A 33 -2.493 -1.273 7.853 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.159 -3.368 5.866 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.019 -3.326 8.877 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.223 -5.800 8.668 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.659 -4.967 8.026 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -3.438 -5.624 6.910 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.005 -4.766 8.538 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.164 -4.554 6.779 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.787 -3.155 7.813 1.00 0.00 H new