USER MOD reduce.3.24.130724 H: found=0, std=0, add=60, rem=0, adj=1 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+ 178:sc= -0.482 (180deg=-0.488) USER MOD Single : A 4 HIS : no HD1:sc= -0.0193 K(o=-0.019,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 3.538 0.580 -0.872 1.00 0.00 N ATOM 2 CA VAL A 1 3.526 -0.548 0.051 1.00 0.00 C ATOM 3 C VAL A 1 3.733 -1.865 -0.689 1.00 0.00 C ATOM 4 O VAL A 1 4.290 -2.817 -0.140 1.00 0.00 O ATOM 5 CB VAL A 1 2.204 -0.616 0.839 1.00 0.00 C ATOM 6 CG1 VAL A 1 1.028 -0.805 -0.107 1.00 0.00 C ATOM 7 CG2 VAL A 1 2.255 -1.734 1.869 1.00 0.00 C ATOM 0 H1 VAL A 1 3.361 1.460 -0.347 1.00 0.00 H new ATOM 0 H2 VAL A 1 4.465 0.636 -1.340 1.00 0.00 H new ATOM 0 H3 VAL A 1 2.796 0.450 -1.589 1.00 0.00 H new ATOM 0 HA VAL A 1 4.348 -0.394 0.750 1.00 0.00 H new ATOM 0 HB VAL A 1 2.067 0.328 1.367 1.00 0.00 H new ATOM 0 HG11 VAL A 1 0.103 -0.851 0.467 1.00 0.00 H new ATOM 0 HG12 VAL A 1 0.982 0.033 -0.803 1.00 0.00 H new ATOM 0 HG13 VAL A 1 1.155 -1.733 -0.665 1.00 0.00 H new ATOM 0 HG21 VAL A 1 1.313 -1.768 2.416 1.00 0.00 H new ATOM 0 HG22 VAL A 1 2.416 -2.687 1.364 1.00 0.00 H new ATOM 0 HG23 VAL A 1 3.073 -1.550 2.565 1.00 0.00 H new ATOM 17 N ASP A 2 3.280 -1.913 -1.937 1.00 0.00 N ATOM 18 CA ASP A 2 3.417 -3.114 -2.754 1.00 0.00 C ATOM 19 C ASP A 2 4.500 -2.931 -3.812 1.00 0.00 C ATOM 20 O ASP A 2 4.234 -3.027 -5.010 1.00 0.00 O ATOM 21 CB ASP A 2 2.085 -3.454 -3.423 1.00 0.00 C ATOM 22 CG ASP A 2 2.108 -4.810 -4.102 1.00 0.00 C ATOM 23 OD1 ASP A 2 1.936 -5.829 -3.400 1.00 0.00 O ATOM 24 OD2 ASP A 2 2.298 -4.852 -5.336 1.00 0.00 O ATOM 0 H ASP A 2 2.815 -1.135 -2.405 1.00 0.00 H new ATOM 0 HA ASP A 2 3.708 -3.937 -2.102 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.292 -3.439 -2.676 1.00 0.00 H new ATOM 0 HB3 ASP A 2 1.845 -2.686 -4.159 1.00 0.00 H new ATOM 29 N ILE A 3 5.722 -2.666 -3.361 1.00 0.00 N ATOM 30 CA ILE A 3 6.845 -2.470 -4.269 1.00 0.00 C ATOM 31 C ILE A 3 7.705 -3.726 -4.359 1.00 0.00 C ATOM 32 O ILE A 3 8.904 -3.652 -4.627 1.00 0.00 O ATOM 33 CB ILE A 3 7.727 -1.288 -3.825 1.00 0.00 C ATOM 34 CG1 ILE A 3 8.247 -1.516 -2.405 1.00 0.00 C ATOM 35 CG2 ILE A 3 6.947 0.016 -3.907 1.00 0.00 C ATOM 36 CD1 ILE A 3 9.528 -0.771 -2.103 1.00 0.00 C ATOM 0 H ILE A 3 5.959 -2.582 -2.372 1.00 0.00 H new ATOM 0 HA ILE A 3 6.424 -2.250 -5.250 1.00 0.00 H new ATOM 0 HB ILE A 3 8.582 -1.220 -4.498 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.481 -1.209 -1.693 1.00 0.00 H new ATOM 0 HG13 ILE A 3 8.413 -2.583 -2.254 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.584 0.842 -3.590 1.00 0.00 H new ATOM 0 HG22 ILE A 3 6.622 0.182 -4.934 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.075 -0.040 -3.256 1.00 0.00 H new ATOM 0 HD11 ILE A 3 9.838 -0.980 -1.079 1.00 0.00 H new ATOM 0 HD12 ILE A 3 10.308 -1.095 -2.791 1.00 0.00 H new ATOM 0 HD13 ILE A 3 9.363 0.300 -2.221 1.00 0.00 H new ATOM 48 N HIS A 4 7.083 -4.879 -4.136 1.00 0.00 N ATOM 49 CA HIS A 4 7.791 -6.153 -4.195 1.00 0.00 C ATOM 50 C HIS A 4 7.392 -6.940 -5.440 1.00 0.00 C ATOM 51 O HIS A 4 6.207 -7.123 -5.717 1.00 0.00 O ATOM 52 CB HIS A 4 7.503 -6.979 -2.941 1.00 0.00 C ATOM 53 CG HIS A 4 8.607 -7.923 -2.578 1.00 0.00 C ATOM 54 ND1 HIS A 4 9.323 -8.639 -3.515 1.00 0.00 N ATOM 55 CD2 HIS A 4 9.119 -8.266 -1.373 1.00 0.00 C ATOM 56 CE1 HIS A 4 10.226 -9.383 -2.901 1.00 0.00 C ATOM 57 NE2 HIS A 4 10.123 -9.175 -1.601 1.00 0.00 N ATOM 0 H HIS A 4 6.091 -4.958 -3.913 1.00 0.00 H new ATOM 0 HA HIS A 4 8.860 -5.944 -4.246 1.00 0.00 H new ATOM 0 HB2 HIS A 4 7.324 -6.304 -2.104 1.00 0.00 H new ATOM 0 HB3 HIS A 4 6.586 -7.548 -3.093 1.00 0.00 H new ATOM 0 HD2 HIS A 4 8.798 -7.894 -0.411 1.00 0.00 H new ATOM 0 HE1 HIS A 4 10.929 -10.048 -3.381 1.00 0.00 H new ATOM 0 HE2 HIS A 4 10.696 -9.618 -0.883 1.00 0.00 H new ATOM 65 N VAL A 5 8.389 -7.401 -6.187 1.00 0.00 N ATOM 66 CA VAL A 5 8.143 -8.168 -7.402 1.00 0.00 C ATOM 67 C VAL A 5 7.491 -9.509 -7.083 1.00 0.00 C ATOM 68 O VAL A 5 7.115 -9.771 -5.941 1.00 0.00 O ATOM 69 CB VAL A 5 9.446 -8.417 -8.184 1.00 0.00 C ATOM 70 CG1 VAL A 5 10.151 -7.102 -8.479 1.00 0.00 C ATOM 71 CG2 VAL A 5 10.358 -9.358 -7.412 1.00 0.00 C ATOM 0 H VAL A 5 9.376 -7.257 -5.972 1.00 0.00 H new ATOM 0 HA VAL A 5 7.467 -7.575 -8.018 1.00 0.00 H new ATOM 0 HB VAL A 5 9.195 -8.888 -9.134 1.00 0.00 H new ATOM 0 HG11 VAL A 5 11.070 -7.298 -9.032 1.00 0.00 H new ATOM 0 HG12 VAL A 5 9.498 -6.465 -9.075 1.00 0.00 H new ATOM 0 HG13 VAL A 5 10.392 -6.600 -7.542 1.00 0.00 H new ATOM 0 HG21 VAL A 5 11.274 -9.523 -7.979 1.00 0.00 H new ATOM 0 HG22 VAL A 5 10.603 -8.916 -6.446 1.00 0.00 H new ATOM 0 HG23 VAL A 5 9.851 -10.310 -7.257 1.00 0.00 H new ATOM 81 N TRP A 6 7.361 -10.354 -8.099 1.00 0.00 N ATOM 82 CA TRP A 6 6.755 -11.669 -7.927 1.00 0.00 C ATOM 83 C TRP A 6 7.756 -12.657 -7.338 1.00 0.00 C ATOM 84 O TRP A 6 8.930 -12.660 -7.709 1.00 0.00 O ATOM 85 CB TRP A 6 6.231 -12.192 -9.265 1.00 0.00 C ATOM 86 CG TRP A 6 4.830 -11.752 -9.567 1.00 0.00 C ATOM 87 CD1 TRP A 6 3.713 -12.537 -9.595 1.00 0.00 C ATOM 88 CD2 TRP A 6 4.398 -10.425 -9.885 1.00 0.00 C ATOM 89 NE1 TRP A 6 2.612 -11.778 -9.911 1.00 0.00 N ATOM 90 CE2 TRP A 6 3.006 -10.479 -10.093 1.00 0.00 C ATOM 91 CE3 TRP A 6 5.051 -9.196 -10.012 1.00 0.00 C ATOM 92 CZ2 TRP A 6 2.259 -9.351 -10.423 1.00 0.00 C ATOM 93 CZ3 TRP A 6 4.308 -8.078 -10.339 1.00 0.00 C ATOM 94 CH2 TRP A 6 2.924 -8.161 -10.541 1.00 0.00 C ATOM 0 H TRP A 6 7.667 -10.152 -9.051 1.00 0.00 H new ATOM 0 HA TRP A 6 5.921 -11.568 -7.233 1.00 0.00 H new ATOM 0 HB2 TRP A 6 6.891 -11.852 -10.063 1.00 0.00 H new ATOM 0 HB3 TRP A 6 6.269 -13.281 -9.261 1.00 0.00 H new ATOM 0 HD1 TRP A 6 3.697 -13.599 -9.398 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.657 -12.125 -9.996 1.00 0.00 H new ATOM 0 HE3 TRP A 6 6.117 -9.121 -9.857 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 1.192 -9.413 -10.580 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 4.803 -7.123 -10.441 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.371 -7.268 -10.795 1.00 0.00 H new ATOM 105 N ASP A 7 7.285 -13.494 -6.421 1.00 0.00 N ATOM 106 CA ASP A 7 8.140 -14.489 -5.782 1.00 0.00 C ATOM 107 C ASP A 7 8.820 -15.370 -6.824 1.00 0.00 C ATOM 108 O ASP A 7 8.188 -16.236 -7.428 1.00 0.00 O ATOM 109 CB ASP A 7 7.323 -15.352 -4.820 1.00 0.00 C ATOM 110 CG ASP A 7 8.162 -15.909 -3.686 1.00 0.00 C ATOM 111 OD1 ASP A 7 9.113 -15.221 -3.260 1.00 0.00 O ATOM 112 OD2 ASP A 7 7.868 -17.032 -3.226 1.00 0.00 O ATOM 0 H ASP A 7 6.316 -13.504 -6.103 1.00 0.00 H new ATOM 0 HA ASP A 7 8.911 -13.963 -5.219 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.508 -14.758 -4.407 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.870 -16.176 -5.371 1.00 0.00 H new ATOM 117 N GLY A 8 10.114 -15.143 -7.032 1.00 0.00 N ATOM 118 CA GLY A 8 10.858 -15.923 -8.002 1.00 0.00 C ATOM 119 C GLY A 8 10.884 -15.273 -9.372 1.00 0.00 C ATOM 120 O GLY A 8 11.096 -15.945 -10.382 1.00 0.00 O ATOM 0 H GLY A 8 10.660 -14.432 -6.545 1.00 0.00 H new ATOM 0 HA2 GLY A 8 11.880 -16.058 -7.648 1.00 0.00 H new ATOM 0 HA3 GLY A 8 10.415 -16.916 -8.083 1.00 0.00 H new