USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 72 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -1.11 X(o=-1.1,f=-1) USER MOD Single : A 3 HIS : no HD1:sc= -1 X(o=-1,f=-0.87) USER MOD Single : A 8 HIS : no HD1:sc=-0.00378 X(o=-0.0038,f=-0.0038) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.560 10.378 -4.870 1.00 23.30 N ATOM 2 CA GLY A 1 -2.927 9.463 -3.805 1.00 44.21 C ATOM 3 C GLY A 1 -1.791 9.218 -2.833 1.00 4.33 C ATOM 4 O GLY A 1 -0.679 8.884 -3.239 1.00 42.42 O ATOM 0 H1 GLY A 1 -3.371 10.512 -5.507 1.00 23.30 H new ATOM 0 H2 GLY A 1 -2.286 11.294 -4.461 1.00 23.30 H new ATOM 0 H3 GLY A 1 -1.760 9.984 -5.406 1.00 23.30 H new ATOM 0 HA2 GLY A 1 -3.783 9.865 -3.264 1.00 44.21 H new ATOM 0 HA3 GLY A 1 -3.241 8.513 -4.238 1.00 44.21 H new ATOM 10 N ASN A 2 -2.070 9.386 -1.544 1.00 61.41 N ATOM 11 CA ASN A 2 -1.061 9.184 -0.511 1.00 15.15 C ATOM 12 C ASN A 2 -1.229 7.820 0.153 1.00 22.54 C ATOM 13 O ASN A 2 -1.814 7.710 1.230 1.00 22.33 O ATOM 14 CB ASN A 2 -1.150 10.291 0.542 1.00 33.32 C ATOM 15 CG ASN A 2 -2.571 10.531 1.009 1.00 64.23 C ATOM 16 OD1 ASN A 2 -3.312 11.308 0.407 1.00 14.45 O ATOM 17 ND2 ASN A 2 -2.960 9.862 2.089 1.00 71.45 N ATOM 0 H ASN A 2 -2.986 9.661 -1.190 1.00 61.41 H new ATOM 0 HA ASN A 2 -0.080 9.220 -0.984 1.00 15.15 H new ATOM 0 HB2 ASN A 2 -0.529 10.025 1.398 1.00 33.32 H new ATOM 0 HB3 ASN A 2 -0.745 11.215 0.129 1.00 33.32 H new ATOM 0 HD21 ASN A 2 -3.906 9.983 2.450 1.00 71.45 H new ATOM 0 HD22 ASN A 2 -2.312 9.228 2.557 1.00 71.45 H new ATOM 24 N HIS A 3 -0.709 6.784 -0.498 1.00 45.51 N ATOM 25 CA HIS A 3 -0.801 5.427 0.030 1.00 23.45 C ATOM 26 C HIS A 3 -0.009 4.452 -0.837 1.00 65.42 C ATOM 27 O HIS A 3 -0.426 4.113 -1.944 1.00 21.21 O ATOM 28 CB HIS A 3 -2.260 4.984 0.111 1.00 14.32 C ATOM 29 CG HIS A 3 -2.537 3.993 1.207 1.00 22.51 C ATOM 30 ND1 HIS A 3 -3.770 3.901 1.831 1.00 71.13 N ATOM 31 CD2 HIS A 3 -1.717 3.062 1.770 1.00 43.43 C ATOM 32 CE1 HIS A 3 -3.677 2.939 2.738 1.00 43.54 C ATOM 33 NE2 HIS A 3 -2.454 2.402 2.738 1.00 55.13 N ATOM 0 H HIS A 3 -0.220 6.858 -1.390 1.00 45.51 H new ATOM 0 HA HIS A 3 -0.374 5.426 1.033 1.00 23.45 H new ATOM 0 HB2 HIS A 3 -2.888 5.862 0.262 1.00 14.32 H new ATOM 0 HB3 HIS A 3 -2.550 4.545 -0.844 1.00 14.32 H new ATOM 0 HD2 HIS A 3 -0.686 2.874 1.510 1.00 43.43 H new ATOM 0 HE1 HIS A 3 -4.482 2.631 3.389 1.00 43.54 H new ATOM 0 HE2 HIS A 3 -2.125 1.647 3.339 1.00 55.13 H new ATOM 41 N TRP A 4 1.134 4.008 -0.325 1.00 74.25 N ATOM 42 CA TRP A 4 1.983 3.074 -1.055 1.00 13.21 C ATOM 43 C TRP A 4 1.953 1.693 -0.409 1.00 10.13 C ATOM 44 O TRP A 4 1.952 0.674 -1.099 1.00 43.13 O ATOM 45 CB TRP A 4 3.421 3.595 -1.108 1.00 4.43 C ATOM 46 CG TRP A 4 4.280 2.865 -2.095 1.00 44.31 C ATOM 47 CD1 TRP A 4 4.637 3.291 -3.343 1.00 5.44 C ATOM 48 CD2 TRP A 4 4.891 1.581 -1.918 1.00 63.01 C ATOM 49 NE1 TRP A 4 5.432 2.349 -3.952 1.00 2.13 N ATOM 50 CE2 TRP A 4 5.603 1.291 -3.098 1.00 61.12 C ATOM 51 CE3 TRP A 4 4.904 0.650 -0.876 1.00 13.01 C ATOM 52 CZ2 TRP A 4 6.319 0.109 -3.262 1.00 53.20 C ATOM 53 CZ3 TRP A 4 5.616 -0.524 -1.041 1.00 34.51 C ATOM 54 CH2 TRP A 4 6.315 -0.785 -2.226 1.00 54.55 C ATOM 0 H TRP A 4 1.493 4.279 0.590 1.00 74.25 H new ATOM 0 HA TRP A 4 1.597 2.988 -2.071 1.00 13.21 H new ATOM 0 HB2 TRP A 4 3.407 4.655 -1.363 1.00 4.43 H new ATOM 0 HB3 TRP A 4 3.867 3.511 -0.117 1.00 4.43 H new ATOM 0 HD1 TRP A 4 4.339 4.230 -3.786 1.00 5.44 H new ATOM 0 HE1 TRP A 4 5.830 2.425 -4.888 1.00 2.13 H new ATOM 0 HE3 TRP A 4 4.368 0.844 0.041 1.00 13.01 H new ATOM 0 HZ2 TRP A 4 6.859 -0.096 -4.175 1.00 53.20 H new ATOM 0 HZ3 TRP A 4 5.633 -1.251 -0.243 1.00 34.51 H new ATOM 0 HH2 TRP A 4 6.862 -1.711 -2.324 1.00 54.55 H new ATOM 65 N ALA A 5 1.930 1.666 0.920 1.00 31.10 N ATOM 66 CA ALA A 5 1.898 0.411 1.659 1.00 41.43 C ATOM 67 C ALA A 5 0.744 -0.471 1.193 1.00 21.22 C ATOM 68 O ALA A 5 0.815 -1.697 1.272 1.00 22.01 O ATOM 69 CB ALA A 5 1.789 0.680 3.152 1.00 1.33 C ATOM 0 H ALA A 5 1.933 2.500 1.507 1.00 31.10 H new ATOM 0 HA ALA A 5 2.829 -0.121 1.464 1.00 41.43 H new ATOM 0 HB1 ALA A 5 1.766 -0.267 3.692 1.00 1.33 H new ATOM 0 HB2 ALA A 5 2.649 1.264 3.480 1.00 1.33 H new ATOM 0 HB3 ALA A 5 0.874 1.236 3.356 1.00 1.33 H new ATOM 75 N VAL A 6 -0.320 0.163 0.708 1.00 1.14 N ATOM 76 CA VAL A 6 -1.491 -0.565 0.228 1.00 13.23 C ATOM 77 C VAL A 6 -1.120 -1.515 -0.905 1.00 20.51 C ATOM 78 O VAL A 6 -1.750 -2.554 -1.088 1.00 45.41 O ATOM 79 CB VAL A 6 -2.587 0.398 -0.259 1.00 12.05 C ATOM 80 CG1 VAL A 6 -2.071 1.265 -1.398 1.00 14.50 C ATOM 81 CG2 VAL A 6 -3.825 -0.378 -0.688 1.00 35.33 C ATOM 0 H VAL A 6 -0.396 1.178 0.637 1.00 1.14 H new ATOM 0 HA VAL A 6 -1.874 -1.142 1.069 1.00 13.23 H new ATOM 0 HB VAL A 6 -2.863 1.053 0.567 1.00 12.05 H new ATOM 0 HG11 VAL A 6 -2.861 1.939 -1.729 1.00 14.50 H new ATOM 0 HG12 VAL A 6 -1.217 1.848 -1.053 1.00 14.50 H new ATOM 0 HG13 VAL A 6 -1.765 0.630 -2.229 1.00 14.50 H new ATOM 0 HG21 VAL A 6 -4.591 0.318 -1.030 1.00 35.33 H new ATOM 0 HG22 VAL A 6 -3.565 -1.058 -1.499 1.00 35.33 H new ATOM 0 HG23 VAL A 6 -4.207 -0.951 0.157 1.00 35.33 H new ATOM 91 N GLY A 7 -0.092 -1.149 -1.666 1.00 25.35 N ATOM 92 CA GLY A 7 0.344 -1.979 -2.773 1.00 25.43 C ATOM 93 C GLY A 7 1.050 -3.238 -2.309 1.00 74.12 C ATOM 94 O GLY A 7 1.138 -4.217 -3.051 1.00 12.44 O ATOM 0 H GLY A 7 0.446 -0.292 -1.535 1.00 25.35 H new ATOM 0 HA2 GLY A 7 -0.519 -2.253 -3.380 1.00 25.43 H new ATOM 0 HA3 GLY A 7 1.014 -1.404 -3.412 1.00 25.43 H new ATOM 98 N HIS A 8 1.557 -3.213 -1.081 1.00 53.11 N ATOM 99 CA HIS A 8 2.260 -4.362 -0.520 1.00 73.44 C ATOM 100 C HIS A 8 1.276 -5.364 0.073 1.00 54.21 C ATOM 101 O HIS A 8 1.551 -6.564 0.126 1.00 72.20 O ATOM 102 CB HIS A 8 3.250 -3.906 0.552 1.00 64.40 C ATOM 103 CG HIS A 8 3.949 -5.044 1.245 1.00 34.43 C ATOM 104 ND1 HIS A 8 4.926 -5.805 0.626 1.00 44.33 N ATOM 105 CD2 HIS A 8 3.787 -5.527 2.509 1.00 51.40 C ATOM 106 CE1 HIS A 8 5.329 -6.711 1.503 1.00 75.03 C ATOM 107 NE2 HIS A 8 4.669 -6.583 2.657 1.00 32.33 N ATOM 0 H HIS A 8 1.494 -2.410 -0.455 1.00 53.11 H new ATOM 0 HA HIS A 8 2.808 -4.851 -1.326 1.00 73.44 H new ATOM 0 HB2 HIS A 8 3.996 -3.257 0.094 1.00 64.40 H new ATOM 0 HB3 HIS A 8 2.720 -3.309 1.294 1.00 64.40 H new ATOM 0 HD2 HIS A 8 3.100 -5.156 3.255 1.00 51.40 H new ATOM 0 HE1 HIS A 8 6.089 -7.454 1.311 1.00 75.03 H new ATOM 0 HE2 HIS A 8 4.792 -7.156 3.492 1.00 32.33 H new ATOM 115 N LEU A 9 0.129 -4.866 0.520 1.00 3.42 N ATOM 116 CA LEU A 9 -0.897 -5.718 1.112 1.00 50.53 C ATOM 117 C LEU A 9 -1.879 -6.206 0.050 1.00 71.30 C ATOM 118 O LEU A 9 -2.202 -7.391 -0.014 1.00 34.03 O ATOM 119 CB LEU A 9 -1.648 -4.960 2.208 1.00 51.40 C ATOM 120 CG LEU A 9 -0.795 -4.076 3.117 1.00 20.31 C ATOM 121 CD1 LEU A 9 -1.678 -3.235 4.026 1.00 42.14 C ATOM 122 CD2 LEU A 9 0.165 -4.923 3.938 1.00 2.22 C ATOM 0 H LEU A 9 -0.115 -3.876 0.484 1.00 3.42 H new ATOM 0 HA LEU A 9 -0.405 -6.586 1.552 1.00 50.53 H new ATOM 0 HB2 LEU A 9 -2.407 -4.336 1.736 1.00 51.40 H new ATOM 0 HB3 LEU A 9 -2.173 -5.685 2.829 1.00 51.40 H new ATOM 0 HG LEU A 9 -0.209 -3.404 2.490 1.00 20.31 H new ATOM 0 HD11 LEU A 9 -1.053 -2.612 4.666 1.00 42.14 H new ATOM 0 HD12 LEU A 9 -2.323 -2.599 3.420 1.00 42.14 H new ATOM 0 HD13 LEU A 9 -2.291 -3.890 4.645 1.00 42.14 H new ATOM 0 HD21 LEU A 9 0.764 -4.276 4.579 1.00 2.22 H new ATOM 0 HD22 LEU A 9 -0.402 -5.621 4.555 1.00 2.22 H new ATOM 0 HD23 LEU A 9 0.822 -5.480 3.270 1.00 2.22 H new ATOM 134 N MET A 10 -2.349 -5.282 -0.782 1.00 33.11 N ATOM 135 CA MET A 10 -3.291 -5.618 -1.844 1.00 2.02 C ATOM 136 C MET A 10 -2.572 -5.772 -3.180 1.00 61.42 C ATOM 137 O MET A 10 -2.234 -4.783 -3.832 1.00 11.23 O ATOM 138 CB MET A 10 -4.373 -4.543 -1.954 1.00 41.22 C ATOM 139 CG MET A 10 -4.949 -4.121 -0.612 1.00 40.22 C ATOM 140 SD MET A 10 -6.457 -3.146 -0.779 1.00 0.11 S ATOM 141 CE MET A 10 -6.764 -2.702 0.928 1.00 25.42 C ATOM 0 H MET A 10 -2.093 -4.295 -0.741 1.00 33.11 H new ATOM 0 HA MET A 10 -3.759 -6.570 -1.592 1.00 2.02 H new ATOM 0 HB2 MET A 10 -3.955 -3.668 -2.452 1.00 41.22 H new ATOM 0 HB3 MET A 10 -5.180 -4.914 -2.586 1.00 41.22 H new ATOM 0 HG2 MET A 10 -5.159 -5.009 -0.016 1.00 40.22 H new ATOM 0 HG3 MET A 10 -4.204 -3.541 -0.068 1.00 40.22 H new ATOM 0 HE1 MET A 10 -7.667 -2.095 0.989 1.00 25.42 H new ATOM 0 HE2 MET A 10 -6.894 -3.607 1.522 1.00 25.42 H new ATOM 0 HE3 MET A 10 -5.918 -2.133 1.314 1.00 25.42 H new TER 151 MET A 10