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=-0.00781 X(o=-0.0078,f=-0.069) USER MOD Single : A 31 HIS : no HD1:sc= -0.525 K(o=-0.52,f=-2.5) USER MOD ----------------------------------------------------------------- ATOM 17 N HIS A 24 -5.207 0.222 9.770 1.00 0.00 N ATOM 18 CA HIS A 24 -4.282 0.426 10.875 1.00 0.00 C ATOM 19 C HIS A 24 -2.851 0.278 10.366 1.00 0.00 C ATOM 20 O HIS A 24 -2.575 -0.567 9.515 1.00 0.00 O ATOM 21 CB HIS A 24 -4.582 -0.557 12.013 1.00 0.00 C ATOM 22 CG HIS A 24 -4.353 -2.003 11.658 1.00 0.00 C ATOM 23 ND1 HIS A 24 -5.289 -2.763 10.974 1.00 0.00 N ATOM 24 CD2 HIS A 24 -3.292 -2.849 11.881 1.00 0.00 C ATOM 25 CE1 HIS A 24 -4.776 -3.997 10.838 1.00 0.00 C ATOM 26 NE2 HIS A 24 -3.559 -4.116 11.373 1.00 0.00 N ATOM 0 HA HIS A 24 -4.404 1.432 11.277 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.960 -0.303 12.871 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.619 -0.431 12.323 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.377 -2.568 12.382 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -5.294 -4.808 10.347 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -2.963 -4.944 11.402 1.00 0.00 H new ATOM 34 N TRP A 25 -1.943 1.108 10.886 1.00 0.00 N ATOM 35 CA TRP A 25 -0.547 1.104 10.491 1.00 0.00 C ATOM 36 C TRP A 25 0.180 -0.068 11.145 1.00 0.00 C ATOM 37 O TRP A 25 0.324 -0.100 12.366 1.00 0.00 O ATOM 38 CB TRP A 25 0.104 2.431 10.887 1.00 0.00 C ATOM 39 CG TRP A 25 1.561 2.535 10.558 1.00 0.00 C ATOM 40 CD1 TRP A 25 2.578 2.483 11.447 1.00 0.00 C ATOM 41 CD2 TRP A 25 2.186 2.704 9.252 1.00 0.00 C ATOM 42 NE1 TRP A 25 3.782 2.640 10.794 1.00 0.00 N ATOM 43 CE2 TRP A 25 3.597 2.792 9.435 1.00 0.00 C ATOM 44 CE3 TRP A 25 1.704 2.803 7.931 1.00 0.00 C ATOM 45 CZ2 TRP A 25 4.481 2.994 8.365 1.00 0.00 C ATOM 46 CZ3 TRP A 25 2.579 3.014 6.850 1.00 0.00 C ATOM 47 CH2 TRP A 25 3.965 3.113 7.065 1.00 0.00 C ATOM 0 H TRP A 25 -2.166 1.804 11.598 1.00 0.00 H new ATOM 0 HA TRP A 25 -0.479 0.989 9.409 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -0.426 3.243 10.389 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -0.024 2.577 11.960 1.00 0.00 H new ATOM 0 HD1 TRP A 25 2.464 2.340 12.511 1.00 0.00 H new ATOM 0 HE1 TRP A 25 4.692 2.643 11.256 1.00 0.00 H new ATOM 0 HE3 TRP A 25 0.644 2.715 7.746 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 5.545 3.057 8.539 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 2.184 3.100 5.849 1.00 0.00 H new ATOM 0 HH2 TRP A 25 4.631 3.280 6.232 1.00 0.00 H new ATOM 58 N ASP A 26 0.657 -1.009 10.326 1.00 0.00 N ATOM 59 CA ASP A 26 1.541 -2.072 10.767 1.00 0.00 C ATOM 60 C ASP A 26 2.975 -1.568 10.624 1.00 0.00 C ATOM 61 O ASP A 26 3.511 -1.521 9.518 1.00 0.00 O ATOM 62 CB ASP A 26 1.296 -3.337 9.941 1.00 0.00 C ATOM 63 CG ASP A 26 2.310 -4.425 10.280 1.00 0.00 C ATOM 64 OD1 ASP A 26 2.119 -5.077 11.329 1.00 0.00 O ATOM 65 OD2 ASP A 26 3.265 -4.577 9.490 1.00 0.00 O ATOM 0 H ASP A 26 0.434 -1.048 9.331 1.00 0.00 H new ATOM 0 HA ASP A 26 1.352 -2.334 11.808 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.287 -3.706 10.127 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.357 -3.098 8.879 1.00 0.00 H new ATOM 70 N LEU A 27 3.580 -1.192 11.755 1.00 0.00 N ATOM 71 CA LEU A 27 4.937 -0.670 11.841 1.00 0.00 C ATOM 72 C LEU A 27 5.983 -1.720 11.451 1.00 0.00 C ATOM 73 O LEU A 27 7.050 -1.356 10.965 1.00 0.00 O ATOM 74 CB LEU A 27 5.161 -0.152 13.271 1.00 0.00 C ATOM 75 CG LEU A 27 6.546 0.470 13.533 1.00 0.00 C ATOM 76 CD1 LEU A 27 6.788 1.725 12.685 1.00 0.00 C ATOM 77 CD2 LEU A 27 6.654 0.842 15.015 1.00 0.00 C ATOM 0 H LEU A 27 3.119 -1.247 12.663 1.00 0.00 H new ATOM 0 HA LEU A 27 5.057 0.146 11.129 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.397 0.593 13.494 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.014 -0.978 13.967 1.00 0.00 H new ATOM 0 HG LEU A 27 7.299 -0.268 13.258 1.00 0.00 H new ATOM 0 HD11 LEU A 27 7.777 2.127 12.905 1.00 0.00 H new ATOM 0 HD12 LEU A 27 6.728 1.467 11.628 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.031 2.474 12.919 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.632 1.283 15.209 1.00 0.00 H new ATOM 0 HD22 LEU A 27 5.875 1.561 15.267 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.532 -0.053 15.625 1.00 0.00 H new ATOM 89 N LEU A 28 5.692 -3.011 11.665 1.00 0.00 N ATOM 90 CA LEU A 28 6.624 -4.103 11.404 1.00 0.00 C ATOM 91 C LEU A 28 7.076 -4.091 9.941 1.00 0.00 C ATOM 92 O LEU A 28 8.275 -4.070 9.669 1.00 0.00 O ATOM 93 CB LEU A 28 5.972 -5.432 11.830 1.00 0.00 C ATOM 94 CG LEU A 28 6.880 -6.677 11.862 1.00 0.00 C ATOM 95 CD1 LEU A 28 7.127 -7.298 10.483 1.00 0.00 C ATOM 96 CD2 LEU A 28 8.212 -6.424 12.578 1.00 0.00 C ATOM 0 H LEU A 28 4.792 -3.324 12.028 1.00 0.00 H new ATOM 0 HA LEU A 28 7.531 -3.977 11.995 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.546 -5.297 12.824 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.142 -5.635 11.153 1.00 0.00 H new ATOM 0 HG LEU A 28 6.315 -7.405 12.444 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.774 -8.169 10.587 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.176 -7.603 10.046 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.607 -6.565 9.834 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.809 -7.336 12.569 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.755 -5.630 12.066 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.020 -6.126 13.609 1.00 0.00 H new ATOM 108 N VAL A 29 6.118 -4.079 9.007 1.00 0.00 N ATOM 109 CA VAL A 29 6.381 -4.019 7.572 1.00 0.00 C ATOM 110 C VAL A 29 6.458 -2.561 7.103 1.00 0.00 C ATOM 111 O VAL A 29 7.118 -2.282 6.105 1.00 0.00 O ATOM 112 CB VAL A 29 5.289 -4.795 6.813 1.00 0.00 C ATOM 113 CG1 VAL A 29 5.530 -4.782 5.297 1.00 0.00 C ATOM 114 CG2 VAL A 29 5.218 -6.256 7.278 1.00 0.00 C ATOM 0 H VAL A 29 5.124 -4.111 9.235 1.00 0.00 H new ATOM 0 HA VAL A 29 7.344 -4.484 7.361 1.00 0.00 H new ATOM 0 HB VAL A 29 4.348 -4.291 7.033 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.738 -5.340 4.798 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.531 -3.753 4.938 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.493 -5.244 5.078 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.438 -6.777 6.723 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.177 -6.742 7.098 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.989 -6.288 8.343 1.00 0.00 H new ATOM 124 N ARG A 30 5.787 -1.643 7.815 1.00 0.00 N ATOM 125 CA ARG A 30 5.657 -0.227 7.495 1.00 0.00 C ATOM 126 C ARG A 30 4.689 -0.040 6.328 1.00 0.00 C ATOM 127 O ARG A 30 5.058 0.496 5.285 1.00 0.00 O ATOM 128 CB ARG A 30 7.012 0.472 7.275 1.00 0.00 C ATOM 129 CG ARG A 30 7.899 0.348 8.516 1.00 0.00 C ATOM 130 CD ARG A 30 9.176 1.177 8.375 1.00 0.00 C ATOM 131 NE ARG A 30 9.985 1.084 9.597 1.00 0.00 N ATOM 132 CZ ARG A 30 11.144 1.732 9.800 1.00 0.00 C ATOM 133 NH1 ARG A 30 11.656 2.534 8.856 1.00 0.00 N ATOM 134 NH2 ARG A 30 11.794 1.573 10.959 1.00 0.00 N ATOM 0 H ARG A 30 5.297 -1.890 8.675 1.00 0.00 H new ATOM 0 HA ARG A 30 5.233 0.274 8.365 1.00 0.00 H new ATOM 0 HB2 ARG A 30 7.518 0.031 6.416 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.849 1.525 7.043 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.345 0.677 9.395 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.159 -0.698 8.676 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.754 0.824 7.521 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.921 2.218 8.178 1.00 0.00 H new ATOM 0 HE ARG A 30 9.642 0.483 10.347 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.165 2.658 7.971 1.00 0.00 H new ATOM 0 HH12 ARG A 30 12.537 3.020 9.023 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.409 0.963 11.680 1.00 0.00 H new ATOM 0 HH22 ARG A 30 12.675 2.061 11.121 1.00 0.00 H new ATOM 148 N HIS A 31 3.441 -0.481 6.522 1.00 0.00 N ATOM 149 CA HIS A 31 2.350 -0.258 5.583 1.00 0.00 C ATOM 150 C HIS A 31 1.010 -0.197 6.314 1.00 0.00 C ATOM 151 O HIS A 31 0.896 -0.651 7.453 1.00 0.00 O ATOM 152 CB HIS A 31 2.348 -1.314 4.466 1.00 0.00 C ATOM 153 CG HIS A 31 2.178 -2.753 4.898 1.00 0.00 C ATOM 154 ND1 HIS A 31 1.851 -3.132 6.191 1.00 0.00 N ATOM 155 CD2 HIS A 31 2.261 -3.930 4.193 1.00 0.00 C ATOM 156 CE1 HIS A 31 1.758 -4.473 6.208 1.00 0.00 C ATOM 157 NE2 HIS A 31 1.996 -5.021 5.015 1.00 0.00 N ATOM 0 H HIS A 31 3.163 -1.009 7.349 1.00 0.00 H new ATOM 0 HA HIS A 31 2.506 0.709 5.104 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.547 -1.071 3.768 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.286 -1.231 3.917 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.500 -3.999 3.142 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.517 -5.045 7.092 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.986 -6.010 4.764 1.00 0.00 H new ATOM 165 N TRP A 32 -0.001 0.352 5.635 1.00 0.00 N ATOM 166 CA TRP A 32 -1.373 0.389 6.118 1.00 0.00 C ATOM 167 C TRP A 32 -2.064 -0.928 5.780 1.00 0.00 C ATOM 168 O TRP A 32 -2.174 -1.289 4.610 1.00 0.00 O ATOM 169 CB TRP A 32 -2.115 1.575 5.497 1.00 0.00 C ATOM 170 CG TRP A 32 -1.726 2.904 6.061 1.00 0.00 C ATOM 171 CD1 TRP A 32 -0.850 3.777 5.514 1.00 0.00 C ATOM 172 CD2 TRP A 32 -2.160 3.510 7.314 1.00 0.00 C ATOM 173 NE1 TRP A 32 -0.706 4.875 6.337 1.00 0.00 N ATOM 174 CE2 TRP A 32 -1.490 4.759 7.468 1.00 0.00 C ATOM 175 CE3 TRP A 32 -3.050 3.127 8.340 1.00 0.00 C ATOM 176 CZ2 TRP A 32 -1.689 5.582 8.585 1.00 0.00 C ATOM 177 CZ3 TRP A 32 -3.264 3.949 9.462 1.00 0.00 C ATOM 178 CH2 TRP A 32 -2.582 5.173 9.588 1.00 0.00 C ATOM 0 H TRP A 32 0.119 0.788 4.721 1.00 0.00 H new ATOM 0 HA TRP A 32 -1.379 0.518 7.200 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -1.932 1.581 4.422 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.187 1.433 5.637 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -0.339 3.636 4.573 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -0.099 5.670 6.136 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -3.576 2.187 8.263 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -1.161 6.520 8.673 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -3.956 3.638 10.231 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -2.745 5.797 10.455 1.00 0.00 H new ATOM 189 N VAL A 33 -2.534 -1.632 6.814 1.00 0.00 N ATOM 190 CA VAL A 33 -3.275 -2.876 6.698 1.00 0.00 C ATOM 191 C VAL A 33 -4.754 -2.528 6.846 1.00 0.00 C ATOM 192 O VAL A 33 -5.193 -2.132 7.926 1.00 0.00 O ATOM 193 CB VAL A 33 -2.800 -3.867 7.773 1.00 0.00 C ATOM 194 CG1 VAL A 33 -3.606 -5.171 7.716 1.00 0.00 C ATOM 195 CG2 VAL A 33 -1.317 -4.197 7.573 1.00 0.00 C ATOM 0 H VAL A 33 -2.401 -1.337 7.781 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.110 -3.359 5.735 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.949 -3.396 8.744 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.249 -5.854 8.487 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.661 -4.954 7.884 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -3.482 -5.633 6.737 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.994 -4.900 8.341 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.173 -4.643 6.589 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.728 -3.283 7.646 1.00 0.00 H new