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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0.0184 K(o=0.018,f=-0.75) USER MOD Single : A 3 HIS : no HD1:sc= -0.209 X(o=-0.21,f=-0.051) USER MOD Single : A 8 HIS : no HD1:sc= -0.409 K(o=-0.41,f=-1.5) USER MOD Single : A 10 MET CE :methyl -147:sc= -1.3 (180deg=-1.66) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.148 9.207 -1.313 1.00 43.44 N ATOM 2 CA GLY A 1 8.146 8.026 -2.157 1.00 70.20 C ATOM 3 C GLY A 1 6.754 7.648 -2.623 1.00 11.34 C ATOM 4 O GLY A 1 6.102 8.412 -3.332 1.00 71.14 O ATOM 0 H1 GLY A 1 9.122 9.423 -1.021 1.00 43.44 H new ATOM 0 H2 GLY A 1 7.758 10.013 -1.842 1.00 43.44 H new ATOM 0 H3 GLY A 1 7.565 9.032 -0.470 1.00 43.44 H new ATOM 0 HA2 GLY A 1 8.781 8.203 -3.025 1.00 70.20 H new ATOM 0 HA3 GLY A 1 8.581 7.191 -1.609 1.00 70.20 H new ATOM 10 N ASN A 2 6.299 6.464 -2.225 1.00 13.11 N ATOM 11 CA ASN A 2 4.976 5.985 -2.608 1.00 3.34 C ATOM 12 C ASN A 2 3.990 6.127 -1.453 1.00 63.54 C ATOM 13 O ASN A 2 4.376 6.090 -0.285 1.00 22.14 O ATOM 14 CB ASN A 2 5.050 4.523 -3.055 1.00 51.42 C ATOM 15 CG ASN A 2 5.337 3.581 -1.903 1.00 21.43 C ATOM 16 OD1 ASN A 2 6.456 3.531 -1.391 1.00 14.35 O ATOM 17 ND2 ASN A 2 4.326 2.827 -1.490 1.00 75.15 N ATOM 0 H ASN A 2 6.827 5.819 -1.637 1.00 13.11 H new ATOM 0 HA ASN A 2 4.623 6.595 -3.440 1.00 3.34 H new ATOM 0 HB2 ASN A 2 4.108 4.241 -3.525 1.00 51.42 H new ATOM 0 HB3 ASN A 2 5.828 4.416 -3.811 1.00 51.42 H new ATOM 0 HD21 ASN A 2 4.459 2.173 -0.719 1.00 75.15 H new ATOM 0 HD22 ASN A 2 3.416 2.902 -1.944 1.00 75.15 H new ATOM 24 N HIS A 3 2.714 6.287 -1.788 1.00 60.01 N ATOM 25 CA HIS A 3 1.671 6.433 -0.778 1.00 2.30 C ATOM 26 C HIS A 3 0.657 5.297 -0.878 1.00 34.33 C ATOM 27 O HIS A 3 0.477 4.530 0.067 1.00 74.54 O ATOM 28 CB HIS A 3 0.965 7.778 -0.935 1.00 64.55 C ATOM 29 CG HIS A 3 0.398 8.323 0.348 1.00 35.42 C ATOM 30 ND1 HIS A 3 -0.631 9.250 0.372 1.00 72.12 N ATOM 31 CD2 HIS A 3 0.740 8.050 1.639 1.00 22.30 C ATOM 32 CE1 HIS A 3 -0.888 9.514 1.644 1.00 74.33 C ATOM 33 NE2 HIS A 3 -0.083 8.812 2.447 1.00 61.52 N ATOM 0 H HIS A 3 2.377 6.319 -2.750 1.00 60.01 H new ATOM 0 HA HIS A 3 2.141 6.392 0.204 1.00 2.30 H new ATOM 0 HB2 HIS A 3 1.670 8.501 -1.345 1.00 64.55 H new ATOM 0 HB3 HIS A 3 0.159 7.671 -1.661 1.00 64.55 H new ATOM 0 HD2 HIS A 3 1.509 7.367 1.968 1.00 22.30 H new ATOM 0 HE1 HIS A 3 -1.646 10.203 1.986 1.00 74.33 H new ATOM 0 HE2 HIS A 3 -0.077 8.834 3.467 1.00 61.52 H new ATOM 41 N TRP A 4 -0.002 5.198 -2.025 1.00 42.43 N ATOM 42 CA TRP A 4 -0.999 4.156 -2.247 1.00 54.20 C ATOM 43 C TRP A 4 -0.333 2.836 -2.619 1.00 10.23 C ATOM 44 O TRP A 4 0.882 2.687 -2.497 1.00 51.21 O ATOM 45 CB TRP A 4 -1.972 4.578 -3.348 1.00 51.15 C ATOM 46 CG TRP A 4 -1.426 4.388 -4.731 1.00 33.12 C ATOM 47 CD1 TRP A 4 -0.165 4.693 -5.162 1.00 41.34 C ATOM 48 CD2 TRP A 4 -2.121 3.852 -5.862 1.00 32.31 C ATOM 49 NE1 TRP A 4 -0.037 4.378 -6.493 1.00 5.12 N ATOM 50 CE2 TRP A 4 -1.222 3.861 -6.945 1.00 3.51 C ATOM 51 CE3 TRP A 4 -3.415 3.366 -6.064 1.00 14.01 C ATOM 52 CZ2 TRP A 4 -1.578 3.402 -8.211 1.00 72.52 C ATOM 53 CZ3 TRP A 4 -3.768 2.911 -7.320 1.00 10.24 C ATOM 54 CH2 TRP A 4 -2.852 2.931 -8.380 1.00 4.32 C ATOM 0 H TRP A 4 0.135 5.826 -2.817 1.00 42.43 H new ATOM 0 HA TRP A 4 -1.552 4.014 -1.319 1.00 54.20 H new ATOM 0 HB2 TRP A 4 -2.894 4.005 -3.247 1.00 51.15 H new ATOM 0 HB3 TRP A 4 -2.233 5.627 -3.209 1.00 51.15 H new ATOM 0 HD1 TRP A 4 0.615 5.118 -4.547 1.00 41.34 H new ATOM 0 HE1 TRP A 4 0.805 4.508 -7.054 1.00 5.12 H new ATOM 0 HE3 TRP A 4 -4.127 3.346 -5.252 1.00 14.01 H new ATOM 0 HZ2 TRP A 4 -0.874 3.417 -9.030 1.00 72.52 H new ATOM 0 HZ3 TRP A 4 -4.766 2.534 -7.487 1.00 10.24 H new ATOM 0 HH2 TRP A 4 -3.157 2.567 -9.350 1.00 4.32 H new ATOM 65 N ALA A 5 -1.137 1.881 -3.074 1.00 64.32 N ATOM 66 CA ALA A 5 -0.624 0.573 -3.467 1.00 14.44 C ATOM 67 C ALA A 5 -0.049 -0.173 -2.268 1.00 73.44 C ATOM 68 O ALA A 5 0.894 -0.953 -2.404 1.00 74.04 O ATOM 69 CB ALA A 5 0.431 0.725 -4.552 1.00 23.14 C ATOM 0 H ALA A 5 -2.146 1.988 -3.180 1.00 64.32 H new ATOM 0 HA ALA A 5 -1.454 -0.012 -3.862 1.00 14.44 H new ATOM 0 HB1 ALA A 5 0.805 -0.259 -4.836 1.00 23.14 H new ATOM 0 HB2 ALA A 5 -0.010 1.211 -5.423 1.00 23.14 H new ATOM 0 HB3 ALA A 5 1.255 1.332 -4.176 1.00 23.14 H new ATOM 75 N VAL A 6 -0.623 0.071 -1.094 1.00 14.11 N ATOM 76 CA VAL A 6 -0.169 -0.579 0.130 1.00 22.54 C ATOM 77 C VAL A 6 -0.994 -1.825 0.429 1.00 40.15 C ATOM 78 O VAL A 6 -1.082 -2.263 1.575 1.00 74.42 O ATOM 79 CB VAL A 6 -0.245 0.377 1.333 1.00 73.25 C ATOM 80 CG1 VAL A 6 0.590 1.622 1.083 1.00 1.42 C ATOM 81 CG2 VAL A 6 -1.691 0.745 1.631 1.00 71.21 C ATOM 0 H VAL A 6 -1.404 0.714 -0.965 1.00 14.11 H new ATOM 0 HA VAL A 6 0.870 -0.866 -0.030 1.00 22.54 H new ATOM 0 HB VAL A 6 0.163 -0.134 2.205 1.00 73.25 H new ATOM 0 HG11 VAL A 6 0.522 2.285 1.946 1.00 1.42 H new ATOM 0 HG12 VAL A 6 1.630 1.337 0.925 1.00 1.42 H new ATOM 0 HG13 VAL A 6 0.217 2.139 0.199 1.00 1.42 H new ATOM 0 HG21 VAL A 6 -1.726 1.422 2.485 1.00 71.21 H new ATOM 0 HG22 VAL A 6 -2.128 1.235 0.761 1.00 71.21 H new ATOM 0 HG23 VAL A 6 -2.256 -0.158 1.861 1.00 71.21 H new ATOM 91 N GLY A 7 -1.599 -2.392 -0.610 1.00 22.51 N ATOM 92 CA GLY A 7 -2.410 -3.584 -0.437 1.00 13.34 C ATOM 93 C GLY A 7 -2.092 -4.656 -1.462 1.00 54.41 C ATOM 94 O GLY A 7 -2.988 -5.348 -1.945 1.00 74.13 O ATOM 0 H GLY A 7 -1.542 -2.048 -1.568 1.00 22.51 H new ATOM 0 HA2 GLY A 7 -2.252 -3.985 0.564 1.00 13.34 H new ATOM 0 HA3 GLY A 7 -3.464 -3.316 -0.511 1.00 13.34 H new ATOM 98 N HIS A 8 -0.812 -4.791 -1.796 1.00 62.22 N ATOM 99 CA HIS A 8 -0.379 -5.785 -2.772 1.00 20.12 C ATOM 100 C HIS A 8 0.897 -6.481 -2.308 1.00 73.13 C ATOM 101 O HIS A 8 0.945 -7.708 -2.204 1.00 22.32 O ATOM 102 CB HIS A 8 -0.148 -5.127 -4.134 1.00 53.22 C ATOM 103 CG HIS A 8 -1.243 -4.175 -4.528 1.00 35.04 C ATOM 104 ND1 HIS A 8 -2.571 -4.560 -4.605 1.00 62.24 N ATOM 105 CD2 HIS A 8 -1.174 -2.856 -4.864 1.00 53.34 C ATOM 106 CE1 HIS A 8 -3.266 -3.494 -4.976 1.00 41.31 C ATOM 107 NE2 HIS A 8 -2.464 -2.440 -5.145 1.00 13.33 N ATOM 0 H HIS A 8 -0.058 -4.226 -1.406 1.00 62.22 H new ATOM 0 HA HIS A 8 -1.167 -6.532 -2.867 1.00 20.12 H new ATOM 0 HB2 HIS A 8 0.801 -4.591 -4.114 1.00 53.22 H new ATOM 0 HB3 HIS A 8 -0.060 -5.903 -4.894 1.00 53.22 H new ATOM 0 HD2 HIS A 8 -0.281 -2.250 -4.904 1.00 53.34 H new ATOM 0 HE1 HIS A 8 -4.336 -3.480 -5.122 1.00 41.31 H new ATOM 0 HE2 HIS A 8 -2.749 -1.503 -5.428 1.00 13.33 H new ATOM 115 N LEU A 9 1.928 -5.692 -2.031 1.00 35.21 N ATOM 116 CA LEU A 9 3.206 -6.231 -1.578 1.00 72.44 C ATOM 117 C LEU A 9 3.056 -6.926 -0.228 1.00 12.03 C ATOM 118 O LEU A 9 3.652 -7.975 0.011 1.00 2.12 O ATOM 119 CB LEU A 9 4.247 -5.116 -1.478 1.00 14.43 C ATOM 120 CG LEU A 9 5.611 -5.413 -2.102 1.00 14.34 C ATOM 121 CD1 LEU A 9 5.671 -4.884 -3.527 1.00 31.42 C ATOM 122 CD2 LEU A 9 6.726 -4.809 -1.260 1.00 41.32 C ATOM 0 H LEU A 9 1.905 -4.675 -2.112 1.00 35.21 H new ATOM 0 HA LEU A 9 3.541 -6.966 -2.309 1.00 72.44 H new ATOM 0 HB2 LEU A 9 3.840 -4.223 -1.952 1.00 14.43 H new ATOM 0 HB3 LEU A 9 4.396 -4.879 -0.425 1.00 14.43 H new ATOM 0 HG LEU A 9 5.749 -6.494 -2.130 1.00 14.34 H new ATOM 0 HD11 LEU A 9 6.649 -5.104 -3.956 1.00 31.42 H new ATOM 0 HD12 LEU A 9 4.896 -5.363 -4.126 1.00 31.42 H new ATOM 0 HD13 LEU A 9 5.511 -3.806 -3.522 1.00 31.42 H new ATOM 0 HD21 LEU A 9 7.689 -5.030 -1.719 1.00 41.32 H new ATOM 0 HD22 LEU A 9 6.592 -3.729 -1.200 1.00 41.32 H new ATOM 0 HD23 LEU A 9 6.696 -5.235 -0.257 1.00 41.32 H new ATOM 134 N MET A 10 2.255 -6.332 0.651 1.00 63.11 N ATOM 135 CA MET A 10 2.024 -6.895 1.976 1.00 35.40 C ATOM 136 C MET A 10 0.535 -6.910 2.309 1.00 34.54 C ATOM 137 O MET A 10 0.140 -7.269 3.419 1.00 10.14 O ATOM 138 CB MET A 10 2.788 -6.096 3.034 1.00 2.32 C ATOM 139 CG MET A 10 2.375 -4.635 3.106 1.00 20.01 C ATOM 140 SD MET A 10 3.432 -3.564 2.112 1.00 25.52 S ATOM 141 CE MET A 10 2.229 -2.834 1.004 1.00 15.03 C ATOM 0 H MET A 10 1.755 -5.461 0.469 1.00 63.11 H new ATOM 0 HA MET A 10 2.388 -7.922 1.975 1.00 35.40 H new ATOM 0 HB2 MET A 10 2.632 -6.558 4.009 1.00 2.32 H new ATOM 0 HB3 MET A 10 3.855 -6.154 2.821 1.00 2.32 H new ATOM 0 HG2 MET A 10 1.344 -4.536 2.768 1.00 20.01 H new ATOM 0 HG3 MET A 10 2.403 -4.304 4.144 1.00 20.01 H new ATOM 0 HE1 MET A 10 2.692 -2.650 0.034 1.00 15.03 H new ATOM 0 HE2 MET A 10 1.387 -3.515 0.881 1.00 15.03 H new ATOM 0 HE3 MET A 10 1.875 -1.892 1.422 1.00 15.03 H new TER 151 MET A 10