USER MOD reduce.3.24.130724 H: found=0, std=0, add=60, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 57 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 1 VAL N :NH3+ -162:sc= -0.122 (180deg=-0.63) USER MOD Single : A 4 HIS : no HE2:sc= 0.299 K(o=0.3,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.119 -0.694 -2.689 1.00 0.00 N ATOM 2 CA VAL A 1 0.625 -2.059 -2.560 1.00 0.00 C ATOM 3 C VAL A 1 1.775 -3.048 -2.406 1.00 0.00 C ATOM 4 O VAL A 1 1.808 -3.834 -1.460 1.00 0.00 O ATOM 5 CB VAL A 1 -0.228 -2.465 -3.777 1.00 0.00 C ATOM 6 CG1 VAL A 1 -0.850 -3.836 -3.560 1.00 0.00 C ATOM 7 CG2 VAL A 1 -1.300 -1.421 -4.048 1.00 0.00 C ATOM 0 H1 VAL A 1 0.348 -0.025 -2.488 1.00 0.00 H new ATOM 0 H2 VAL A 1 1.895 -0.541 -2.014 1.00 0.00 H new ATOM 0 H3 VAL A 1 1.466 -0.541 -3.657 1.00 0.00 H new ATOM 0 HA VAL A 1 0.004 -2.087 -1.665 1.00 0.00 H new ATOM 0 HB VAL A 1 0.421 -2.521 -4.651 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -1.449 -4.106 -4.430 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -0.061 -4.575 -3.419 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -1.486 -3.811 -2.675 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -1.893 -1.724 -4.911 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -1.948 -1.330 -3.176 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -0.828 -0.460 -4.251 1.00 0.00 H new ATOM 17 N ASP A 2 2.716 -3.002 -3.342 1.00 0.00 N ATOM 18 CA ASP A 2 3.870 -3.893 -3.311 1.00 0.00 C ATOM 19 C ASP A 2 5.165 -3.100 -3.174 1.00 0.00 C ATOM 20 O ASP A 2 5.422 -2.173 -3.943 1.00 0.00 O ATOM 21 CB ASP A 2 3.914 -4.751 -4.577 1.00 0.00 C ATOM 22 CG ASP A 2 2.664 -5.590 -4.751 1.00 0.00 C ATOM 23 OD1 ASP A 2 1.706 -5.103 -5.387 1.00 0.00 O ATOM 24 OD2 ASP A 2 2.644 -6.735 -4.252 1.00 0.00 O ATOM 0 H ASP A 2 2.703 -2.357 -4.132 1.00 0.00 H new ATOM 0 HA ASP A 2 3.771 -4.545 -2.443 1.00 0.00 H new ATOM 0 HB2 ASP A 2 4.038 -4.105 -5.446 1.00 0.00 H new ATOM 0 HB3 ASP A 2 4.785 -5.405 -4.539 1.00 0.00 H new ATOM 29 N ILE A 3 5.977 -3.468 -2.188 1.00 0.00 N ATOM 30 CA ILE A 3 7.246 -2.790 -1.951 1.00 0.00 C ATOM 31 C ILE A 3 8.423 -3.731 -2.181 1.00 0.00 C ATOM 32 O ILE A 3 9.457 -3.623 -1.520 1.00 0.00 O ATOM 33 CB ILE A 3 7.324 -2.228 -0.519 1.00 0.00 C ATOM 34 CG1 ILE A 3 7.023 -3.328 0.501 1.00 0.00 C ATOM 35 CG2 ILE A 3 6.358 -1.065 -0.353 1.00 0.00 C ATOM 36 CD1 ILE A 3 7.444 -2.977 1.911 1.00 0.00 C ATOM 0 H ILE A 3 5.779 -4.231 -1.541 1.00 0.00 H new ATOM 0 HA ILE A 3 7.301 -1.964 -2.660 1.00 0.00 H new ATOM 0 HB ILE A 3 8.336 -1.862 -0.343 1.00 0.00 H new ATOM 0 HG12 ILE A 3 5.953 -3.538 0.492 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.530 -4.243 0.196 1.00 0.00 H new ATOM 0 HG21 ILE A 3 6.425 -0.679 0.664 1.00 0.00 H new ATOM 0 HG22 ILE A 3 6.615 -0.275 -1.059 1.00 0.00 H new ATOM 0 HG23 ILE A 3 5.341 -1.407 -0.545 1.00 0.00 H new ATOM 0 HD11 ILE A 3 7.200 -3.802 2.580 1.00 0.00 H new ATOM 0 HD12 ILE A 3 8.519 -2.796 1.935 1.00 0.00 H new ATOM 0 HD13 ILE A 3 6.917 -2.080 2.235 1.00 0.00 H new ATOM 48 N HIS A 4 8.261 -4.654 -3.124 1.00 0.00 N ATOM 49 CA HIS A 4 9.312 -5.613 -3.444 1.00 0.00 C ATOM 50 C HIS A 4 9.171 -6.116 -4.878 1.00 0.00 C ATOM 51 O HIS A 4 8.062 -6.249 -5.393 1.00 0.00 O ATOM 52 CB HIS A 4 9.269 -6.792 -2.471 1.00 0.00 C ATOM 53 CG HIS A 4 10.522 -7.612 -2.468 1.00 0.00 C ATOM 54 ND1 HIS A 4 10.804 -8.561 -3.429 1.00 0.00 N ATOM 55 CD2 HIS A 4 11.573 -7.620 -1.615 1.00 0.00 C ATOM 56 CE1 HIS A 4 11.972 -9.118 -3.165 1.00 0.00 C ATOM 57 NE2 HIS A 4 12.460 -8.565 -2.070 1.00 0.00 N ATOM 0 H HIS A 4 7.412 -4.758 -3.680 1.00 0.00 H new ATOM 0 HA HIS A 4 10.273 -5.107 -3.348 1.00 0.00 H new ATOM 0 HB2 HIS A 4 9.089 -6.415 -1.464 1.00 0.00 H new ATOM 0 HB3 HIS A 4 8.426 -7.433 -2.727 1.00 0.00 H new ATOM 0 HD1 HIS A 4 10.204 -8.796 -4.220 1.00 0.00 H new ATOM 0 HD2 HIS A 4 11.692 -6.999 -0.740 1.00 0.00 H new ATOM 0 HE1 HIS A 4 12.447 -9.894 -3.746 1.00 0.00 H new ATOM 65 N VAL A 5 10.304 -6.392 -5.517 1.00 0.00 N ATOM 66 CA VAL A 5 10.307 -6.880 -6.891 1.00 0.00 C ATOM 67 C VAL A 5 9.678 -8.266 -6.983 1.00 0.00 C ATOM 68 O VAL A 5 9.126 -8.774 -6.007 1.00 0.00 O ATOM 69 CB VAL A 5 11.736 -6.938 -7.463 1.00 0.00 C ATOM 70 CG1 VAL A 5 12.414 -5.582 -7.343 1.00 0.00 C ATOM 71 CG2 VAL A 5 12.548 -8.014 -6.758 1.00 0.00 C ATOM 0 H VAL A 5 11.231 -6.286 -5.105 1.00 0.00 H new ATOM 0 HA VAL A 5 9.717 -6.176 -7.478 1.00 0.00 H new ATOM 0 HB VAL A 5 11.676 -7.195 -8.521 1.00 0.00 H new ATOM 0 HG11 VAL A 5 13.423 -5.642 -7.752 1.00 0.00 H new ATOM 0 HG12 VAL A 5 11.841 -4.838 -7.897 1.00 0.00 H new ATOM 0 HG13 VAL A 5 12.465 -5.292 -6.293 1.00 0.00 H new ATOM 0 HG21 VAL A 5 13.555 -8.041 -7.174 1.00 0.00 H new ATOM 0 HG22 VAL A 5 12.602 -7.790 -5.693 1.00 0.00 H new ATOM 0 HG23 VAL A 5 12.070 -8.983 -6.901 1.00 0.00 H new ATOM 81 N TRP A 6 9.765 -8.871 -8.162 1.00 0.00 N ATOM 82 CA TRP A 6 9.205 -10.200 -8.382 1.00 0.00 C ATOM 83 C TRP A 6 10.091 -11.274 -7.761 1.00 0.00 C ATOM 84 O TRP A 6 11.307 -11.275 -7.951 1.00 0.00 O ATOM 85 CB TRP A 6 9.036 -10.463 -9.879 1.00 0.00 C ATOM 86 CG TRP A 6 7.727 -9.977 -10.424 1.00 0.00 C ATOM 87 CD1 TRP A 6 6.684 -10.745 -10.857 1.00 0.00 C ATOM 88 CD2 TRP A 6 7.323 -8.614 -10.596 1.00 0.00 C ATOM 89 NE1 TRP A 6 5.656 -9.942 -11.287 1.00 0.00 N ATOM 90 CE2 TRP A 6 6.023 -8.630 -11.137 1.00 0.00 C ATOM 91 CE3 TRP A 6 7.932 -7.382 -10.343 1.00 0.00 C ATOM 92 CZ2 TRP A 6 5.324 -7.462 -11.430 1.00 0.00 C ATOM 93 CZ3 TRP A 6 7.238 -6.224 -10.635 1.00 0.00 C ATOM 94 CH2 TRP A 6 5.945 -6.270 -11.173 1.00 0.00 C ATOM 0 H TRP A 6 10.218 -8.463 -8.980 1.00 0.00 H new ATOM 0 HA TRP A 6 8.228 -10.239 -7.901 1.00 0.00 H new ATOM 0 HB2 TRP A 6 9.849 -9.978 -10.420 1.00 0.00 H new ATOM 0 HB3 TRP A 6 9.124 -11.534 -10.065 1.00 0.00 H new ATOM 0 HD1 TRP A 6 6.670 -11.825 -10.861 1.00 0.00 H new ATOM 0 HE1 TRP A 6 4.764 -10.269 -11.658 1.00 0.00 H new ATOM 0 HE3 TRP A 6 8.927 -7.336 -9.927 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.328 -7.496 -11.845 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 7.700 -5.266 -10.445 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.428 -5.347 -11.389 1.00 0.00 H new ATOM 105 N ASP A 7 9.474 -12.187 -7.018 1.00 0.00 N ATOM 106 CA ASP A 7 10.207 -13.268 -6.370 1.00 0.00 C ATOM 107 C ASP A 7 10.004 -14.584 -7.114 1.00 0.00 C ATOM 108 O ASP A 7 9.898 -15.646 -6.501 1.00 0.00 O ATOM 109 CB ASP A 7 9.760 -13.416 -4.915 1.00 0.00 C ATOM 110 CG ASP A 7 8.293 -13.778 -4.794 1.00 0.00 C ATOM 111 OD1 ASP A 7 7.450 -13.019 -5.316 1.00 0.00 O ATOM 112 OD2 ASP A 7 7.987 -14.820 -4.177 1.00 0.00 O ATOM 0 H ASP A 7 8.468 -12.200 -6.850 1.00 0.00 H new ATOM 0 HA ASP A 7 11.268 -13.019 -6.392 1.00 0.00 H new ATOM 0 HB2 ASP A 7 10.362 -14.184 -4.429 1.00 0.00 H new ATOM 0 HB3 ASP A 7 9.946 -12.482 -4.384 1.00 0.00 H new ATOM 117 N GLY A 8 9.950 -14.507 -8.440 1.00 0.00 N ATOM 118 CA GLY A 8 9.758 -15.699 -9.246 1.00 0.00 C ATOM 119 C GLY A 8 8.297 -15.966 -9.548 1.00 0.00 C ATOM 120 O GLY A 8 7.973 -16.746 -10.443 1.00 0.00 O ATOM 0 H GLY A 8 10.036 -13.640 -8.971 1.00 0.00 H new ATOM 0 HA2 GLY A 8 10.306 -15.593 -10.182 1.00 0.00 H new ATOM 0 HA3 GLY A 8 10.181 -16.558 -8.725 1.00 0.00 H new