USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 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+ -115:sc= 0.0876 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.0566 K(o=-0.057,f=-1.8!) USER MOD Single : A 3 HIS : no HD1:sc= -0.451 X(o=-0.45,f=-0.024) USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.614 8.631 -5.299 1.00 2.23 N ATOM 2 CA GLY A 1 -1.515 8.779 -4.171 1.00 50.52 C ATOM 3 C GLY A 1 -0.785 8.800 -2.843 1.00 52.04 C ATOM 4 O GLY A 1 0.428 8.605 -2.792 1.00 14.25 O ATOM 0 H1 GLY A 1 -0.646 9.490 -5.884 1.00 2.23 H new ATOM 0 H2 GLY A 1 0.355 8.484 -4.952 1.00 2.23 H new ATOM 0 H3 GLY A 1 -0.905 7.812 -5.871 1.00 2.23 H new ATOM 0 HA2 GLY A 1 -2.084 9.702 -4.284 1.00 50.52 H new ATOM 0 HA3 GLY A 1 -2.233 7.959 -4.174 1.00 50.52 H new ATOM 10 N ASN A 2 -1.526 9.039 -1.766 1.00 53.25 N ATOM 11 CA ASN A 2 -0.941 9.088 -0.432 1.00 30.43 C ATOM 12 C ASN A 2 -1.064 7.737 0.266 1.00 41.51 C ATOM 13 O ASN A 2 -1.471 7.660 1.426 1.00 45.43 O ATOM 14 CB ASN A 2 -1.621 10.171 0.407 1.00 21.52 C ATOM 15 CG ASN A 2 -1.124 11.563 0.068 1.00 70.21 C ATOM 16 OD1 ASN A 2 -0.020 11.730 -0.452 1.00 54.13 O ATOM 17 ND2 ASN A 2 -1.937 12.571 0.362 1.00 42.41 N ATOM 0 H ASN A 2 -2.533 9.202 -1.791 1.00 53.25 H new ATOM 0 HA ASN A 2 0.117 9.329 -0.536 1.00 30.43 H new ATOM 0 HB2 ASN A 2 -2.699 10.125 0.250 1.00 21.52 H new ATOM 0 HB3 ASN A 2 -1.444 9.972 1.464 1.00 21.52 H new ATOM 0 HD21 ASN A 2 -1.655 13.530 0.157 1.00 42.41 H new ATOM 0 HD22 ASN A 2 -2.843 12.386 0.792 1.00 42.41 H new ATOM 24 N HIS A 3 -0.709 6.673 -0.448 1.00 31.52 N ATOM 25 CA HIS A 3 -0.778 5.324 0.103 1.00 75.35 C ATOM 26 C HIS A 3 0.001 4.342 -0.767 1.00 25.24 C ATOM 27 O HIS A 3 -0.490 3.891 -1.802 1.00 31.21 O ATOM 28 CB HIS A 3 -2.233 4.873 0.223 1.00 24.04 C ATOM 29 CG HIS A 3 -2.496 3.968 1.394 1.00 41.14 C ATOM 30 ND1 HIS A 3 -3.706 3.957 2.069 1.00 22.31 N ATOM 31 CD2 HIS A 3 -1.682 3.051 1.989 1.00 42.10 C ATOM 32 CE1 HIS A 3 -3.605 3.057 3.036 1.00 1.00 C ATOM 33 NE2 HIS A 3 -2.399 2.483 3.026 1.00 21.02 N ATOM 0 H HIS A 3 -0.371 6.719 -1.409 1.00 31.52 H new ATOM 0 HA HIS A 3 -0.328 5.340 1.096 1.00 75.35 H new ATOM 0 HB2 HIS A 3 -2.870 5.753 0.307 1.00 24.04 H new ATOM 0 HB3 HIS A 3 -2.520 4.358 -0.694 1.00 24.04 H new ATOM 0 HD2 HIS A 3 -0.668 2.813 1.704 1.00 42.10 H new ATOM 0 HE1 HIS A 3 -4.391 2.820 3.737 1.00 1.00 H new ATOM 0 HE2 HIS A 3 -2.068 1.760 3.665 1.00 21.02 H new ATOM 41 N TRP A 4 1.215 4.015 -0.339 1.00 61.52 N ATOM 42 CA TRP A 4 2.062 3.087 -1.079 1.00 42.15 C ATOM 43 C TRP A 4 2.037 1.702 -0.443 1.00 30.04 C ATOM 44 O TRP A 4 2.139 0.690 -1.134 1.00 13.32 O ATOM 45 CB TRP A 4 3.498 3.610 -1.137 1.00 60.31 C ATOM 46 CG TRP A 4 4.396 2.784 -2.008 1.00 11.42 C ATOM 47 CD1 TRP A 4 4.716 3.022 -3.314 1.00 4.01 C ATOM 48 CD2 TRP A 4 5.086 1.587 -1.634 1.00 53.43 C ATOM 49 NE1 TRP A 4 5.565 2.044 -3.775 1.00 33.34 N ATOM 50 CE2 TRP A 4 5.808 1.153 -2.764 1.00 44.33 C ATOM 51 CE3 TRP A 4 5.167 0.840 -0.456 1.00 40.54 C ATOM 52 CZ2 TRP A 4 6.597 0.006 -2.747 1.00 14.24 C ATOM 53 CZ3 TRP A 4 5.950 -0.298 -0.441 1.00 41.42 C ATOM 54 CH2 TRP A 4 6.657 -0.706 -1.579 1.00 54.40 C ATOM 0 H TRP A 4 1.635 4.379 0.517 1.00 61.52 H new ATOM 0 HA TRP A 4 1.671 3.007 -2.093 1.00 42.15 H new ATOM 0 HB2 TRP A 4 3.489 4.636 -1.506 1.00 60.31 H new ATOM 0 HB3 TRP A 4 3.908 3.638 -0.127 1.00 60.31 H new ATOM 0 HD1 TRP A 4 4.355 3.856 -3.898 1.00 4.01 H new ATOM 0 HE1 TRP A 4 5.951 1.991 -4.717 1.00 33.34 H new ATOM 0 HE3 TRP A 4 4.627 1.147 0.427 1.00 40.54 H new ATOM 0 HZ2 TRP A 4 7.142 -0.311 -3.624 1.00 14.24 H new ATOM 0 HZ3 TRP A 4 6.018 -0.883 0.464 1.00 41.42 H new ATOM 0 HH2 TRP A 4 7.261 -1.600 -1.534 1.00 54.40 H new ATOM 65 N ALA A 5 1.901 1.665 0.879 1.00 74.33 N ATOM 66 CA ALA A 5 1.860 0.404 1.608 1.00 30.31 C ATOM 67 C ALA A 5 0.691 -0.460 1.147 1.00 21.32 C ATOM 68 O ALA A 5 0.743 -1.687 1.226 1.00 2.34 O ATOM 69 CB ALA A 5 1.770 0.662 3.105 1.00 32.21 C ATOM 0 H ALA A 5 1.817 2.495 1.467 1.00 74.33 H new ATOM 0 HA ALA A 5 2.782 -0.138 1.398 1.00 30.31 H new ATOM 0 HB1 ALA A 5 1.740 -0.289 3.637 1.00 32.21 H new ATOM 0 HB2 ALA A 5 2.641 1.232 3.429 1.00 32.21 H new ATOM 0 HB3 ALA A 5 0.864 1.228 3.323 1.00 32.21 H new ATOM 75 N VAL A 6 -0.365 0.190 0.666 1.00 31.11 N ATOM 76 CA VAL A 6 -1.548 -0.519 0.191 1.00 70.44 C ATOM 77 C VAL A 6 -1.194 -1.481 -0.936 1.00 65.14 C ATOM 78 O VAL A 6 -1.864 -2.495 -1.133 1.00 43.23 O ATOM 79 CB VAL A 6 -2.627 0.460 -0.302 1.00 11.24 C ATOM 80 CG1 VAL A 6 -2.126 1.247 -1.504 1.00 44.15 C ATOM 81 CG2 VAL A 6 -3.909 -0.286 -0.641 1.00 24.12 C ATOM 0 H VAL A 6 -0.425 1.206 0.595 1.00 31.11 H new ATOM 0 HA VAL A 6 -1.941 -1.084 1.036 1.00 70.44 H new ATOM 0 HB VAL A 6 -2.845 1.166 0.500 1.00 11.24 H new ATOM 0 HG11 VAL A 6 -2.903 1.934 -1.839 1.00 44.15 H new ATOM 0 HG12 VAL A 6 -1.237 1.813 -1.224 1.00 44.15 H new ATOM 0 HG13 VAL A 6 -1.878 0.559 -2.312 1.00 44.15 H new ATOM 0 HG21 VAL A 6 -4.661 0.422 -0.988 1.00 24.12 H new ATOM 0 HG22 VAL A 6 -3.709 -1.016 -1.425 1.00 24.12 H new ATOM 0 HG23 VAL A 6 -4.277 -0.800 0.247 1.00 24.12 H new ATOM 91 N GLY A 7 -0.140 -1.158 -1.676 1.00 52.42 N ATOM 92 CA GLY A 7 0.284 -2.004 -2.776 1.00 74.23 C ATOM 93 C GLY A 7 1.034 -3.235 -2.306 1.00 23.40 C ATOM 94 O GLY A 7 1.137 -4.224 -3.032 1.00 41.23 O ATOM 0 H GLY A 7 0.430 -0.324 -1.534 1.00 52.42 H new ATOM 0 HA2 GLY A 7 -0.589 -2.312 -3.351 1.00 74.23 H new ATOM 0 HA3 GLY A 7 0.921 -1.429 -3.448 1.00 74.23 H new ATOM 98 N HIS A 8 1.560 -3.175 -1.086 1.00 21.11 N ATOM 99 CA HIS A 8 2.306 -4.294 -0.519 1.00 71.25 C ATOM 100 C HIS A 8 1.373 -5.252 0.215 1.00 62.34 C ATOM 101 O HIS A 8 1.560 -6.469 0.177 1.00 34.34 O ATOM 102 CB HIS A 8 3.384 -3.782 0.437 1.00 52.22 C ATOM 103 CG HIS A 8 4.128 -4.881 1.145 1.00 43.31 C ATOM 104 ND1 HIS A 8 5.164 -5.581 0.549 1.00 14.41 N ATOM 105 CD2 HIS A 8 3.962 -5.377 2.403 1.00 22.23 C ATOM 106 CE1 HIS A 8 5.595 -6.467 1.435 1.00 70.22 C ATOM 107 NE2 HIS A 8 4.899 -6.381 2.571 1.00 0.55 N ATOM 0 H HIS A 8 1.484 -2.364 -0.472 1.00 21.11 H new ATOM 0 HA HIS A 8 2.782 -4.834 -1.337 1.00 71.25 H new ATOM 0 HB2 HIS A 8 4.095 -3.174 -0.122 1.00 52.22 H new ATOM 0 HB3 HIS A 8 2.921 -3.131 1.179 1.00 52.22 H new ATOM 0 HD2 HIS A 8 3.236 -5.048 3.132 1.00 22.23 H new ATOM 0 HE1 HIS A 8 6.401 -7.165 1.262 1.00 70.22 H new ATOM 0 HE2 HIS A 8 5.033 -6.950 3.407 1.00 0.55 H new ATOM 115 N LEU A 9 0.368 -4.696 0.883 1.00 71.52 N ATOM 116 CA LEU A 9 -0.594 -5.501 1.627 1.00 70.15 C ATOM 117 C LEU A 9 -1.720 -5.983 0.717 1.00 31.04 C ATOM 118 O LEU A 9 -1.934 -7.185 0.562 1.00 34.42 O ATOM 119 CB LEU A 9 -1.173 -4.693 2.790 1.00 41.40 C ATOM 120 CG LEU A 9 -0.158 -3.973 3.678 1.00 71.23 C ATOM 121 CD1 LEU A 9 -0.848 -2.920 4.531 1.00 32.45 C ATOM 122 CD2 LEU A 9 0.586 -4.970 4.556 1.00 51.13 C ATOM 0 H LEU A 9 0.198 -3.691 0.925 1.00 71.52 H new ATOM 0 HA LEU A 9 -0.073 -6.373 2.022 1.00 70.15 H new ATOM 0 HB2 LEU A 9 -1.861 -3.951 2.384 1.00 41.40 H new ATOM 0 HB3 LEU A 9 -1.761 -5.365 3.416 1.00 41.40 H new ATOM 0 HG LEU A 9 0.567 -3.473 3.036 1.00 71.23 H new ATOM 0 HD11 LEU A 9 -0.110 -2.418 5.157 1.00 32.45 H new ATOM 0 HD12 LEU A 9 -1.333 -2.189 3.884 1.00 32.45 H new ATOM 0 HD13 LEU A 9 -1.596 -3.397 5.164 1.00 32.45 H new ATOM 0 HD21 LEU A 9 1.304 -4.439 5.181 1.00 51.13 H new ATOM 0 HD22 LEU A 9 -0.126 -5.499 5.190 1.00 51.13 H new ATOM 0 HD23 LEU A 9 1.113 -5.687 3.926 1.00 51.13 H new ATOM 134 N MET A 10 -2.435 -5.037 0.118 1.00 52.43 N ATOM 135 CA MET A 10 -3.537 -5.365 -0.779 1.00 51.41 C ATOM 136 C MET A 10 -3.049 -5.476 -2.221 1.00 40.52 C ATOM 137 O MET A 10 -2.640 -4.485 -2.827 1.00 2.05 O ATOM 138 CB MET A 10 -4.637 -4.307 -0.680 1.00 55.21 C ATOM 139 CG MET A 10 -5.037 -3.978 0.749 1.00 41.34 C ATOM 140 SD MET A 10 -6.523 -2.961 0.837 1.00 33.22 S ATOM 141 CE MET A 10 -6.484 -2.453 2.554 1.00 32.25 C ATOM 0 H MET A 10 -2.271 -4.037 0.237 1.00 52.43 H new ATOM 0 HA MET A 10 -3.944 -6.330 -0.476 1.00 51.41 H new ATOM 0 HB2 MET A 10 -4.299 -3.396 -1.173 1.00 55.21 H new ATOM 0 HB3 MET A 10 -5.515 -4.656 -1.223 1.00 55.21 H new ATOM 0 HG2 MET A 10 -5.203 -4.905 1.298 1.00 41.34 H new ATOM 0 HG3 MET A 10 -4.216 -3.458 1.242 1.00 41.34 H new ATOM 0 HE1 MET A 10 -7.343 -1.816 2.764 1.00 32.25 H new ATOM 0 HE2 MET A 10 -6.520 -3.334 3.195 1.00 32.25 H new ATOM 0 HE3 MET A 10 -5.565 -1.900 2.749 1.00 32.25 H new TER 151 MET A 10