USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 66 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= -0.0862 (180deg=-0.665) USER MOD Single : A 4 HIS : no HD1:sc= -0.239 K(o=-0.24,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.988 0.182 -0.089 1.00 0.00 N ATOM 2 CA VAL A 1 3.270 0.303 0.594 1.00 0.00 C ATOM 3 C VAL A 1 4.368 -0.433 -0.165 1.00 0.00 C ATOM 4 O VAL A 1 5.318 0.180 -0.653 1.00 0.00 O ATOM 5 CB VAL A 1 3.196 -0.250 2.030 1.00 0.00 C ATOM 6 CG1 VAL A 1 4.513 -0.029 2.757 1.00 0.00 C ATOM 7 CG2 VAL A 1 2.044 0.392 2.789 1.00 0.00 C ATOM 0 H1 VAL A 1 1.339 0.918 0.257 1.00 0.00 H new ATOM 0 H2 VAL A 1 2.128 0.298 -1.113 1.00 0.00 H new ATOM 0 H3 VAL A 1 1.581 -0.756 0.101 1.00 0.00 H new ATOM 0 HA VAL A 1 3.508 1.366 0.634 1.00 0.00 H new ATOM 0 HB VAL A 1 3.014 -1.323 1.978 1.00 0.00 H new ATOM 0 HG11 VAL A 1 4.441 -0.426 3.769 1.00 0.00 H new ATOM 0 HG12 VAL A 1 5.314 -0.540 2.223 1.00 0.00 H new ATOM 0 HG13 VAL A 1 4.730 1.038 2.801 1.00 0.00 H new ATOM 0 HG21 VAL A 1 2.006 -0.010 3.801 1.00 0.00 H new ATOM 0 HG22 VAL A 1 2.193 1.471 2.832 1.00 0.00 H new ATOM 0 HG23 VAL A 1 1.106 0.176 2.278 1.00 0.00 H new ATOM 17 N ASP A 2 4.232 -1.751 -0.263 1.00 0.00 N ATOM 18 CA ASP A 2 5.212 -2.571 -0.965 1.00 0.00 C ATOM 19 C ASP A 2 4.720 -2.926 -2.365 1.00 0.00 C ATOM 20 O ASP A 2 3.586 -3.373 -2.540 1.00 0.00 O ATOM 21 CB ASP A 2 5.501 -3.848 -0.174 1.00 0.00 C ATOM 22 CG ASP A 2 6.443 -3.607 0.989 1.00 0.00 C ATOM 23 OD1 ASP A 2 6.950 -2.473 1.118 1.00 0.00 O ATOM 24 OD2 ASP A 2 6.672 -4.553 1.772 1.00 0.00 O ATOM 0 H ASP A 2 3.452 -2.274 0.135 1.00 0.00 H new ATOM 0 HA ASP A 2 6.132 -1.994 -1.058 1.00 0.00 H new ATOM 0 HB2 ASP A 2 4.564 -4.260 0.200 1.00 0.00 H new ATOM 0 HB3 ASP A 2 5.934 -4.594 -0.840 1.00 0.00 H new ATOM 29 N ILE A 3 5.580 -2.722 -3.358 1.00 0.00 N ATOM 30 CA ILE A 3 5.232 -3.020 -4.741 1.00 0.00 C ATOM 31 C ILE A 3 6.275 -3.926 -5.387 1.00 0.00 C ATOM 32 O ILE A 3 6.535 -3.835 -6.587 1.00 0.00 O ATOM 33 CB ILE A 3 5.097 -1.734 -5.578 1.00 0.00 C ATOM 34 CG1 ILE A 3 6.380 -0.905 -5.488 1.00 0.00 C ATOM 35 CG2 ILE A 3 3.900 -0.921 -5.109 1.00 0.00 C ATOM 36 CD1 ILE A 3 6.539 0.087 -6.619 1.00 0.00 C ATOM 0 H ILE A 3 6.522 -2.352 -3.230 1.00 0.00 H new ATOM 0 HA ILE A 3 4.270 -3.533 -4.721 1.00 0.00 H new ATOM 0 HB ILE A 3 4.938 -2.010 -6.620 1.00 0.00 H new ATOM 0 HG12 ILE A 3 6.390 -0.367 -4.540 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.238 -1.577 -5.482 1.00 0.00 H new ATOM 0 HG21 ILE A 3 3.817 -0.015 -5.710 1.00 0.00 H new ATOM 0 HG22 ILE A 3 2.992 -1.514 -5.219 1.00 0.00 H new ATOM 0 HG23 ILE A 3 4.032 -0.651 -4.061 1.00 0.00 H new ATOM 0 HD11 ILE A 3 7.470 0.639 -6.490 1.00 0.00 H new ATOM 0 HD12 ILE A 3 6.561 -0.446 -7.570 1.00 0.00 H new ATOM 0 HD13 ILE A 3 5.700 0.783 -6.613 1.00 0.00 H new ATOM 48 N HIS A 4 6.869 -4.803 -4.583 1.00 0.00 N ATOM 49 CA HIS A 4 7.883 -5.728 -5.077 1.00 0.00 C ATOM 50 C HIS A 4 7.331 -6.581 -6.215 1.00 0.00 C ATOM 51 O HIS A 4 6.122 -6.784 -6.323 1.00 0.00 O ATOM 52 CB HIS A 4 8.378 -6.627 -3.943 1.00 0.00 C ATOM 53 CG HIS A 4 9.793 -7.086 -4.117 1.00 0.00 C ATOM 54 ND1 HIS A 4 10.159 -8.081 -4.999 1.00 0.00 N ATOM 55 CD2 HIS A 4 10.936 -6.678 -3.518 1.00 0.00 C ATOM 56 CE1 HIS A 4 11.465 -8.267 -4.933 1.00 0.00 C ATOM 57 NE2 HIS A 4 11.960 -7.427 -4.042 1.00 0.00 N ATOM 0 H HIS A 4 6.666 -4.892 -3.587 1.00 0.00 H new ATOM 0 HA HIS A 4 8.720 -5.143 -5.458 1.00 0.00 H new ATOM 0 HB2 HIS A 4 8.293 -6.088 -2.999 1.00 0.00 H new ATOM 0 HB3 HIS A 4 7.728 -7.499 -3.872 1.00 0.00 H new ATOM 0 HD2 HIS A 4 11.026 -5.907 -2.767 1.00 0.00 H new ATOM 0 HE1 HIS A 4 12.031 -8.984 -5.509 1.00 0.00 H new ATOM 0 HE2 HIS A 4 12.944 -7.348 -3.785 1.00 0.00 H new ATOM 65 N VAL A 5 8.226 -7.079 -7.062 1.00 0.00 N ATOM 66 CA VAL A 5 7.829 -7.911 -8.192 1.00 0.00 C ATOM 67 C VAL A 5 7.239 -9.235 -7.720 1.00 0.00 C ATOM 68 O VAL A 5 7.020 -9.437 -6.526 1.00 0.00 O ATOM 69 CB VAL A 5 9.021 -8.196 -9.125 1.00 0.00 C ATOM 70 CG1 VAL A 5 9.667 -6.896 -9.579 1.00 0.00 C ATOM 71 CG2 VAL A 5 10.037 -9.092 -8.432 1.00 0.00 C ATOM 0 H VAL A 5 9.231 -6.921 -6.987 1.00 0.00 H new ATOM 0 HA VAL A 5 7.070 -7.355 -8.743 1.00 0.00 H new ATOM 0 HB VAL A 5 8.652 -8.718 -10.008 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.507 -7.118 -10.237 1.00 0.00 H new ATOM 0 HG12 VAL A 5 8.934 -6.294 -10.116 1.00 0.00 H new ATOM 0 HG13 VAL A 5 10.023 -6.344 -8.709 1.00 0.00 H new ATOM 0 HG21 VAL A 5 10.873 -9.283 -9.105 1.00 0.00 H new ATOM 0 HG22 VAL A 5 10.402 -8.599 -7.531 1.00 0.00 H new ATOM 0 HG23 VAL A 5 9.565 -10.037 -8.162 1.00 0.00 H new ATOM 81 N TRP A 6 6.986 -10.133 -8.664 1.00 0.00 N ATOM 82 CA TRP A 6 6.421 -11.439 -8.344 1.00 0.00 C ATOM 83 C TRP A 6 7.490 -12.373 -7.787 1.00 0.00 C ATOM 84 O TRP A 6 8.608 -12.428 -8.300 1.00 0.00 O ATOM 85 CB TRP A 6 5.782 -12.060 -9.587 1.00 0.00 C ATOM 86 CG TRP A 6 4.340 -11.692 -9.761 1.00 0.00 C ATOM 87 CD1 TRP A 6 3.263 -12.527 -9.663 1.00 0.00 C ATOM 88 CD2 TRP A 6 3.817 -10.394 -10.064 1.00 0.00 C ATOM 89 NE1 TRP A 6 2.103 -11.826 -9.887 1.00 0.00 N ATOM 90 CE2 TRP A 6 2.415 -10.516 -10.134 1.00 0.00 C ATOM 91 CE3 TRP A 6 4.396 -9.141 -10.281 1.00 0.00 C ATOM 92 CZ2 TRP A 6 1.587 -9.432 -10.414 1.00 0.00 C ATOM 93 CZ3 TRP A 6 3.573 -8.066 -10.558 1.00 0.00 C ATOM 94 CH2 TRP A 6 2.181 -8.217 -10.622 1.00 0.00 C ATOM 0 H TRP A 6 7.163 -9.981 -9.657 1.00 0.00 H new ATOM 0 HA TRP A 6 5.655 -11.298 -7.582 1.00 0.00 H new ATOM 0 HB2 TRP A 6 6.339 -11.744 -10.469 1.00 0.00 H new ATOM 0 HB3 TRP A 6 5.868 -13.145 -9.527 1.00 0.00 H new ATOM 0 HD1 TRP A 6 3.316 -13.583 -9.442 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.161 -12.218 -9.872 1.00 0.00 H new ATOM 0 HE3 TRP A 6 5.468 -9.015 -10.233 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 0.514 -9.546 -10.465 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 4.010 -7.093 -10.728 1.00 0.00 H new ATOM 0 HH2 TRP A 6 1.565 -7.357 -10.840 1.00 0.00 H new ATOM 105 N ASP A 7 7.140 -13.105 -6.735 1.00 0.00 N ATOM 106 CA ASP A 7 8.070 -14.037 -6.109 1.00 0.00 C ATOM 107 C ASP A 7 8.454 -15.154 -7.076 1.00 0.00 C ATOM 108 O ASP A 7 7.595 -15.746 -7.728 1.00 0.00 O ATOM 109 CB ASP A 7 7.454 -14.632 -4.842 1.00 0.00 C ATOM 110 CG ASP A 7 6.830 -13.577 -3.951 1.00 0.00 C ATOM 111 OD1 ASP A 7 7.457 -12.514 -3.762 1.00 0.00 O ATOM 112 OD2 ASP A 7 5.713 -13.813 -3.443 1.00 0.00 O ATOM 0 H ASP A 7 6.219 -13.071 -6.298 1.00 0.00 H new ATOM 0 HA ASP A 7 8.972 -13.487 -5.841 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.695 -15.364 -5.120 1.00 0.00 H new ATOM 0 HB3 ASP A 7 8.223 -15.166 -4.284 1.00 0.00 H new ATOM 117 N GLY A 8 9.751 -15.434 -7.164 1.00 0.00 N ATOM 118 CA GLY A 8 10.225 -16.477 -8.055 1.00 0.00 C ATOM 119 C GLY A 8 10.990 -15.924 -9.240 1.00 0.00 C ATOM 120 O GLY A 8 11.086 -16.570 -10.284 1.00 0.00 O ATOM 0 H GLY A 8 10.481 -14.958 -6.635 1.00 0.00 H new ATOM 0 HA2 GLY A 8 10.867 -17.161 -7.500 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.375 -17.058 -8.414 1.00 0.00 H new ATOM 124 N VAL A 9 11.535 -14.722 -9.082 1.00 0.00 N ATOM 125 CA VAL A 9 12.295 -14.081 -10.149 1.00 0.00 C ATOM 126 C VAL A 9 13.794 -14.164 -9.882 1.00 0.00 C ATOM 127 O VAL A 9 14.221 -14.439 -8.761 1.00 0.00 O ATOM 128 CB VAL A 9 11.896 -12.602 -10.312 1.00 0.00 C ATOM 129 CG1 VAL A 9 10.449 -12.487 -10.767 1.00 0.00 C ATOM 130 CG2 VAL A 9 12.116 -11.845 -9.011 1.00 0.00 C ATOM 0 H VAL A 9 11.464 -14.172 -8.226 1.00 0.00 H new ATOM 0 HA VAL A 9 12.062 -14.617 -11.069 1.00 0.00 H new ATOM 0 HB VAL A 9 12.530 -12.154 -11.078 1.00 0.00 H new ATOM 0 HG11 VAL A 9 10.185 -11.435 -10.877 1.00 0.00 H new ATOM 0 HG12 VAL A 9 10.327 -12.994 -11.724 1.00 0.00 H new ATOM 0 HG13 VAL A 9 9.797 -12.950 -10.026 1.00 0.00 H new ATOM 0 HG21 VAL A 9 11.829 -10.802 -9.144 1.00 0.00 H new ATOM 0 HG22 VAL A 9 11.509 -12.291 -8.223 1.00 0.00 H new ATOM 0 HG23 VAL A 9 13.168 -11.899 -8.732 1.00 0.00 H new TER 140 VAL A 9