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=-0.00181 X(o=-0.0018,f=-0.07) USER MOD Single : A 31 HIS : no HD1:sc= -0.565 K(o=-0.56,f=-2.1) USER MOD ----------------------------------------------------------------- ATOM 17 N HIS A 24 -5.453 0.201 9.787 1.00 0.00 N ATOM 18 CA HIS A 24 -4.570 0.417 10.924 1.00 0.00 C ATOM 19 C HIS A 24 -3.124 0.276 10.459 1.00 0.00 C ATOM 20 O HIS A 24 -2.828 -0.540 9.588 1.00 0.00 O ATOM 21 CB HIS A 24 -4.897 -0.568 12.052 1.00 0.00 C ATOM 22 CG HIS A 24 -4.617 -2.010 11.710 1.00 0.00 C ATOM 23 ND1 HIS A 24 -5.512 -2.795 11.001 1.00 0.00 N ATOM 24 CD2 HIS A 24 -3.539 -2.824 11.962 1.00 0.00 C ATOM 25 CE1 HIS A 24 -4.962 -4.015 10.882 1.00 0.00 C ATOM 26 NE2 HIS A 24 -3.757 -4.099 11.449 1.00 0.00 N ATOM 0 HA HIS A 24 -4.716 1.421 11.322 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.320 -0.297 12.936 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.950 -0.466 12.315 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.646 -2.517 12.486 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -5.444 -4.841 10.380 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -3.139 -4.909 11.496 1.00 0.00 H new ATOM 34 N TRP A 25 -2.227 1.079 11.036 1.00 0.00 N ATOM 35 CA TRP A 25 -0.821 1.064 10.676 1.00 0.00 C ATOM 36 C TRP A 25 -0.133 -0.177 11.244 1.00 0.00 C ATOM 37 O TRP A 25 -0.412 -0.583 12.371 1.00 0.00 O ATOM 38 CB TRP A 25 -0.145 2.335 11.194 1.00 0.00 C ATOM 39 CG TRP A 25 1.324 2.417 10.915 1.00 0.00 C ATOM 40 CD1 TRP A 25 2.308 2.323 11.836 1.00 0.00 C ATOM 41 CD2 TRP A 25 1.998 2.578 9.633 1.00 0.00 C ATOM 42 NE1 TRP A 25 3.538 2.436 11.224 1.00 0.00 N ATOM 43 CE2 TRP A 25 3.405 2.597 9.860 1.00 0.00 C ATOM 44 CE3 TRP A 25 1.564 2.714 8.297 1.00 0.00 C ATOM 45 CZ2 TRP A 25 4.331 2.761 8.821 1.00 0.00 C ATOM 46 CZ3 TRP A 25 2.484 2.892 7.247 1.00 0.00 C ATOM 47 CH2 TRP A 25 3.864 2.917 7.506 1.00 0.00 C ATOM 0 H TRP A 25 -2.462 1.754 11.764 1.00 0.00 H new ATOM 0 HA TRP A 25 -0.734 1.031 9.590 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -0.635 3.200 10.747 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -0.301 2.401 12.271 1.00 0.00 H new ATOM 0 HD1 TRP A 25 2.154 2.180 12.895 1.00 0.00 H new ATOM 0 HE1 TRP A 25 4.431 2.405 11.716 1.00 0.00 H new ATOM 0 HE3 TRP A 25 0.507 2.681 8.077 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 5.391 2.767 9.029 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 2.126 3.010 6.235 1.00 0.00 H new ATOM 0 HH2 TRP A 25 4.564 3.056 6.696 1.00 0.00 H new ATOM 58 N ASP A 26 0.780 -0.752 10.457 1.00 0.00 N ATOM 59 CA ASP A 26 1.684 -1.811 10.871 1.00 0.00 C ATOM 60 C ASP A 26 3.107 -1.356 10.558 1.00 0.00 C ATOM 61 O ASP A 26 3.513 -1.343 9.398 1.00 0.00 O ATOM 62 CB ASP A 26 1.338 -3.114 10.146 1.00 0.00 C ATOM 63 CG ASP A 26 2.370 -4.199 10.442 1.00 0.00 C ATOM 64 OD1 ASP A 26 2.270 -4.801 11.532 1.00 0.00 O ATOM 65 OD2 ASP A 26 3.249 -4.399 9.576 1.00 0.00 O ATOM 0 H ASP A 26 0.909 -0.479 9.483 1.00 0.00 H new ATOM 0 HA ASP A 26 1.591 -2.006 11.939 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.350 -3.454 10.455 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.292 -2.935 9.072 1.00 0.00 H new ATOM 70 N LEU A 27 3.852 -0.987 11.606 1.00 0.00 N ATOM 71 CA LEU A 27 5.243 -0.559 11.530 1.00 0.00 C ATOM 72 C LEU A 27 6.148 -1.722 11.113 1.00 0.00 C ATOM 73 O LEU A 27 7.095 -1.510 10.358 1.00 0.00 O ATOM 74 CB LEU A 27 5.632 0.025 12.902 1.00 0.00 C ATOM 75 CG LEU A 27 7.018 0.684 13.033 1.00 0.00 C ATOM 76 CD1 LEU A 27 8.152 -0.318 13.289 1.00 0.00 C ATOM 77 CD2 LEU A 27 7.362 1.611 11.860 1.00 0.00 C ATOM 0 H LEU A 27 3.487 -0.980 12.558 1.00 0.00 H new ATOM 0 HA LEU A 27 5.370 0.209 10.767 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.881 0.766 13.176 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.571 -0.777 13.637 1.00 0.00 H new ATOM 0 HG LEU A 27 6.935 1.306 13.924 1.00 0.00 H new ATOM 0 HD11 LEU A 27 9.098 0.217 13.370 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.959 -0.857 14.217 1.00 0.00 H new ATOM 0 HD13 LEU A 27 8.205 -1.026 12.462 1.00 0.00 H new ATOM 0 HD21 LEU A 27 8.351 2.042 12.015 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.357 1.040 10.931 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.623 2.410 11.799 1.00 0.00 H new ATOM 89 N LEU A 28 5.854 -2.936 11.604 1.00 0.00 N ATOM 90 CA LEU A 28 6.666 -4.138 11.430 1.00 0.00 C ATOM 91 C LEU A 28 7.093 -4.330 9.973 1.00 0.00 C ATOM 92 O LEU A 28 8.273 -4.536 9.700 1.00 0.00 O ATOM 93 CB LEU A 28 5.909 -5.376 11.936 1.00 0.00 C ATOM 94 CG LEU A 28 5.412 -5.283 13.389 1.00 0.00 C ATOM 95 CD1 LEU A 28 4.706 -6.591 13.760 1.00 0.00 C ATOM 96 CD2 LEU A 28 6.557 -5.025 14.376 1.00 0.00 C ATOM 0 H LEU A 28 5.012 -3.108 12.153 1.00 0.00 H new ATOM 0 HA LEU A 28 7.572 -4.011 12.023 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.052 -5.551 11.285 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.561 -6.245 11.845 1.00 0.00 H new ATOM 0 HG LEU A 28 4.724 -4.440 13.455 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.351 -6.533 14.789 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.860 -6.750 13.092 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.405 -7.422 13.664 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.158 -4.967 15.389 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.279 -5.839 14.316 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.049 -4.085 14.125 1.00 0.00 H new ATOM 108 N VAL A 29 6.132 -4.235 9.047 1.00 0.00 N ATOM 109 CA VAL A 29 6.392 -4.211 7.614 1.00 0.00 C ATOM 110 C VAL A 29 6.594 -2.755 7.188 1.00 0.00 C ATOM 111 O VAL A 29 7.533 -2.445 6.459 1.00 0.00 O ATOM 112 CB VAL A 29 5.229 -4.867 6.855 1.00 0.00 C ATOM 113 CG1 VAL A 29 5.470 -4.832 5.340 1.00 0.00 C ATOM 114 CG2 VAL A 29 5.034 -6.325 7.294 1.00 0.00 C ATOM 0 H VAL A 29 5.141 -4.172 9.281 1.00 0.00 H new ATOM 0 HA VAL A 29 7.292 -4.779 7.378 1.00 0.00 H new ATOM 0 HB VAL A 29 4.331 -4.297 7.091 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.631 -5.303 4.827 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.562 -3.797 5.010 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.388 -5.371 5.105 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.204 -6.764 6.740 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.944 -6.890 7.093 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.815 -6.357 8.361 1.00 0.00 H new ATOM 124 N ARG A 30 5.713 -1.863 7.653 1.00 0.00 N ATOM 125 CA ARG A 30 5.803 -0.440 7.383 1.00 0.00 C ATOM 126 C ARG A 30 4.772 -0.074 6.314 1.00 0.00 C ATOM 127 O ARG A 30 5.103 0.529 5.295 1.00 0.00 O ATOM 128 CB ARG A 30 7.250 -0.085 7.007 1.00 0.00 C ATOM 129 CG ARG A 30 7.518 1.418 7.150 1.00 0.00 C ATOM 130 CD ARG A 30 8.973 1.745 6.806 1.00 0.00 C ATOM 131 NE ARG A 30 9.244 3.175 6.994 1.00 0.00 N ATOM 132 CZ ARG A 30 10.433 3.761 6.784 1.00 0.00 C ATOM 133 NH1 ARG A 30 11.488 3.045 6.373 1.00 0.00 N ATOM 134 NH2 ARG A 30 10.565 5.078 6.988 1.00 0.00 N ATOM 0 H ARG A 30 4.913 -2.120 8.232 1.00 0.00 H new ATOM 0 HA ARG A 30 5.564 0.154 8.265 1.00 0.00 H new ATOM 0 HB2 ARG A 30 7.939 -0.640 7.644 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.446 -0.394 5.980 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.850 1.975 6.493 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.300 1.736 8.170 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.641 1.158 7.436 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.179 1.464 5.773 1.00 0.00 H new ATOM 0 HE ARG A 30 8.474 3.766 7.307 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.393 2.042 6.216 1.00 0.00 H new ATOM 0 HH12 ARG A 30 12.386 3.503 6.217 1.00 0.00 H new ATOM 0 HH21 ARG A 30 9.765 5.628 7.301 1.00 0.00 H new ATOM 0 HH22 ARG A 30 11.465 5.531 6.831 1.00 0.00 H new ATOM 148 N HIS A 31 3.512 -0.462 6.549 1.00 0.00 N ATOM 149 CA HIS A 31 2.395 -0.207 5.649 1.00 0.00 C ATOM 150 C HIS A 31 1.082 -0.096 6.423 1.00 0.00 C ATOM 151 O HIS A 31 1.010 -0.481 7.589 1.00 0.00 O ATOM 152 CB HIS A 31 2.323 -1.289 4.561 1.00 0.00 C ATOM 153 CG HIS A 31 2.112 -2.707 5.040 1.00 0.00 C ATOM 154 ND1 HIS A 31 1.847 -3.042 6.360 1.00 0.00 N ATOM 155 CD2 HIS A 31 2.106 -3.903 4.364 1.00 0.00 C ATOM 156 CE1 HIS A 31 1.702 -4.376 6.418 1.00 0.00 C ATOM 157 NE2 HIS A 31 1.848 -4.962 5.229 1.00 0.00 N ATOM 0 H HIS A 31 3.242 -0.972 7.390 1.00 0.00 H new ATOM 0 HA HIS A 31 2.560 0.751 5.155 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.512 -1.034 3.878 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.247 -1.257 3.984 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.278 -4.007 3.303 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.490 -4.916 7.329 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.785 -5.955 5.006 1.00 0.00 H new ATOM 165 N TRP A 32 0.042 0.402 5.748 1.00 0.00 N ATOM 166 CA TRP A 32 -1.322 0.413 6.251 1.00 0.00 C ATOM 167 C TRP A 32 -1.998 -0.910 5.899 1.00 0.00 C ATOM 168 O TRP A 32 -2.042 -1.293 4.732 1.00 0.00 O ATOM 169 CB TRP A 32 -2.093 1.596 5.661 1.00 0.00 C ATOM 170 CG TRP A 32 -1.732 2.920 6.257 1.00 0.00 C ATOM 171 CD1 TRP A 32 -0.827 3.793 5.765 1.00 0.00 C ATOM 172 CD2 TRP A 32 -2.232 3.516 7.491 1.00 0.00 C ATOM 173 NE1 TRP A 32 -0.725 4.885 6.604 1.00 0.00 N ATOM 174 CE2 TRP A 32 -1.568 4.760 7.691 1.00 0.00 C ATOM 175 CE3 TRP A 32 -3.178 3.127 8.463 1.00 0.00 C ATOM 176 CZ2 TRP A 32 -1.822 5.574 8.805 1.00 0.00 C ATOM 177 CZ3 TRP A 32 -3.446 3.939 9.581 1.00 0.00 C ATOM 178 CH2 TRP A 32 -2.767 5.156 9.756 1.00 0.00 C ATOM 0 H TRP A 32 0.133 0.815 4.820 1.00 0.00 H new ATOM 0 HA TRP A 32 -1.313 0.527 7.335 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -1.914 1.633 4.586 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.161 1.426 5.801 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -0.267 3.657 4.852 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -0.107 5.680 6.442 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -3.705 2.191 8.347 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -1.298 6.510 8.930 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -4.179 3.624 10.309 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -2.971 5.770 10.621 1.00 0.00 H new ATOM 189 N VAL A 33 -2.530 -1.591 6.918 1.00 0.00 N ATOM 190 CA VAL A 33 -3.265 -2.838 6.790 1.00 0.00 C ATOM 191 C VAL A 33 -4.750 -2.489 6.847 1.00 0.00 C ATOM 192 O VAL A 33 -5.258 -2.109 7.901 1.00 0.00 O ATOM 193 CB VAL A 33 -2.852 -3.804 7.913 1.00 0.00 C ATOM 194 CG1 VAL A 33 -3.643 -5.116 7.828 1.00 0.00 C ATOM 195 CG2 VAL A 33 -1.357 -4.125 7.822 1.00 0.00 C ATOM 0 H VAL A 33 -2.454 -1.273 7.884 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.047 -3.342 5.849 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.068 -3.314 8.862 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.332 -5.781 8.633 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.708 -4.905 7.923 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -3.452 -5.595 6.868 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.082 -4.810 8.624 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.142 -4.589 6.859 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.781 -3.205 7.917 1.00 0.00 H new