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+ -107:sc= 0.0461 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.0532 K(o=-0.053,f=-0.82) USER MOD Single : A 3 HIS : no HD1:sc= -0.563 X(o=-0.56,f=-0.18) USER MOD Single : A 8 HIS : no HD1:sc= -0.0059 X(o=-0.0059,f=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.458 10.251 -5.310 1.00 35.01 N ATOM 2 CA GLY A 1 -1.902 9.323 -4.286 1.00 53.33 C ATOM 3 C GLY A 1 -1.112 9.457 -3.000 1.00 4.20 C ATOM 4 O GLY A 1 0.018 9.943 -3.006 1.00 63.42 O ATOM 0 H1 GLY A 1 -2.164 11.006 -5.424 1.00 35.01 H new ATOM 0 H2 GLY A 1 -0.547 10.667 -5.030 1.00 35.01 H new ATOM 0 H3 GLY A 1 -1.344 9.745 -6.211 1.00 35.01 H new ATOM 0 HA2 GLY A 1 -2.959 9.493 -4.079 1.00 53.33 H new ATOM 0 HA3 GLY A 1 -1.811 8.303 -4.660 1.00 53.33 H new ATOM 10 N ASN A 2 -1.708 9.025 -1.894 1.00 5.54 N ATOM 11 CA ASN A 2 -1.052 9.101 -0.592 1.00 54.55 C ATOM 12 C ASN A 2 -1.142 7.765 0.140 1.00 64.14 C ATOM 13 O ASN A 2 -1.610 7.700 1.278 1.00 33.01 O ATOM 14 CB ASN A 2 -1.685 10.205 0.256 1.00 64.31 C ATOM 15 CG ASN A 2 -1.228 11.589 -0.162 1.00 54.04 C ATOM 16 OD1 ASN A 2 -0.065 11.793 -0.508 1.00 21.02 O ATOM 17 ND2 ASN A 2 -2.146 12.549 -0.133 1.00 22.20 N ATOM 0 H ASN A 2 -2.643 8.619 -1.872 1.00 5.54 H new ATOM 0 HA ASN A 2 0.000 9.336 -0.754 1.00 54.55 H new ATOM 0 HB2 ASN A 2 -2.770 10.144 0.175 1.00 64.31 H new ATOM 0 HB3 ASN A 2 -1.434 10.044 1.304 1.00 64.31 H new ATOM 0 HD21 ASN A 2 -1.898 13.500 -0.405 1.00 22.20 H new ATOM 0 HD22 ASN A 2 -3.099 12.335 0.161 1.00 22.20 H new ATOM 24 N HIS A 3 -0.691 6.703 -0.519 1.00 4.25 N ATOM 25 CA HIS A 3 -0.719 5.370 0.070 1.00 2.44 C ATOM 26 C HIS A 3 0.048 4.375 -0.797 1.00 73.42 C ATOM 27 O HIS A 3 -0.423 3.976 -1.863 1.00 3.23 O ATOM 28 CB HIS A 3 -2.161 4.898 0.252 1.00 33.35 C ATOM 29 CG HIS A 3 -2.341 3.894 1.358 1.00 43.22 C ATOM 30 ND1 HIS A 3 -3.561 3.681 1.977 1.00 75.31 N ATOM 31 CD2 HIS A 3 -1.431 3.060 1.934 1.00 14.51 C ATOM 32 CE1 HIS A 3 -3.374 2.745 2.894 1.00 51.51 C ATOM 33 NE2 HIS A 3 -2.102 2.337 2.906 1.00 52.32 N ATOM 0 H HIS A 3 -0.302 6.740 -1.461 1.00 4.25 H new ATOM 0 HA HIS A 3 -0.236 5.423 1.046 1.00 2.44 H new ATOM 0 HB2 HIS A 3 -2.793 5.763 0.454 1.00 33.35 H new ATOM 0 HB3 HIS A 3 -2.510 4.460 -0.683 1.00 33.35 H new ATOM 0 HD2 HIS A 3 -0.384 2.978 1.681 1.00 14.51 H new ATOM 0 HE1 HIS A 3 -4.146 2.362 3.545 1.00 51.51 H new ATOM 0 HE2 HIS A 3 -1.700 1.626 3.517 1.00 52.32 H new ATOM 41 N TRP A 4 1.229 3.982 -0.335 1.00 74.04 N ATOM 42 CA TRP A 4 2.061 3.036 -1.071 1.00 22.42 C ATOM 43 C TRP A 4 2.021 1.657 -0.420 1.00 72.54 C ATOM 44 O TRP A 4 2.109 0.637 -1.104 1.00 22.05 O ATOM 45 CB TRP A 4 3.503 3.540 -1.138 1.00 51.32 C ATOM 46 CG TRP A 4 4.366 2.746 -2.074 1.00 62.52 C ATOM 47 CD1 TRP A 4 4.709 3.080 -3.352 1.00 51.14 C ATOM 48 CD2 TRP A 4 4.990 1.487 -1.803 1.00 55.21 C ATOM 49 NE1 TRP A 4 5.510 2.104 -3.893 1.00 14.01 N ATOM 50 CE2 TRP A 4 5.698 1.116 -2.963 1.00 15.24 C ATOM 51 CE3 TRP A 4 5.022 0.637 -0.695 1.00 63.31 C ATOM 52 CZ2 TRP A 4 6.427 -0.068 -3.043 1.00 72.52 C ATOM 53 CZ3 TRP A 4 5.746 -0.537 -0.776 1.00 43.12 C ATOM 54 CH2 TRP A 4 6.440 -0.880 -1.942 1.00 53.25 C ATOM 0 H TRP A 4 1.632 4.303 0.545 1.00 74.04 H new ATOM 0 HA TRP A 4 1.666 2.952 -2.083 1.00 22.42 H new ATOM 0 HB2 TRP A 4 3.502 4.583 -1.453 1.00 51.32 H new ATOM 0 HB3 TRP A 4 3.938 3.509 -0.139 1.00 51.32 H new ATOM 0 HD1 TRP A 4 4.397 3.979 -3.863 1.00 51.14 H new ATOM 0 HE1 TRP A 4 5.901 2.113 -4.835 1.00 14.01 H new ATOM 0 HE3 TRP A 4 4.490 0.893 0.209 1.00 63.31 H new ATOM 0 HZ2 TRP A 4 6.963 -0.335 -3.942 1.00 72.52 H new ATOM 0 HZ3 TRP A 4 5.777 -1.201 0.075 1.00 43.12 H new ATOM 0 HH2 TRP A 4 6.997 -1.805 -1.973 1.00 53.25 H new ATOM 65 N ALA A 5 1.886 1.634 0.901 1.00 4.21 N ATOM 66 CA ALA A 5 1.832 0.380 1.642 1.00 74.25 C ATOM 67 C ALA A 5 0.644 -0.468 1.199 1.00 2.22 C ATOM 68 O ALA A 5 0.662 -1.693 1.324 1.00 61.42 O ATOM 69 CB ALA A 5 1.760 0.652 3.137 1.00 31.12 C ATOM 0 H ALA A 5 1.812 2.470 1.481 1.00 4.21 H new ATOM 0 HA ALA A 5 2.744 -0.178 1.429 1.00 74.25 H new ATOM 0 HB1 ALA A 5 1.720 -0.294 3.677 1.00 31.12 H new ATOM 0 HB2 ALA A 5 2.643 1.211 3.448 1.00 31.12 H new ATOM 0 HB3 ALA A 5 0.865 1.234 3.358 1.00 31.12 H new ATOM 75 N VAL A 6 -0.388 0.191 0.682 1.00 60.51 N ATOM 76 CA VAL A 6 -1.585 -0.503 0.219 1.00 11.32 C ATOM 77 C VAL A 6 -1.255 -1.475 -0.906 1.00 2.42 C ATOM 78 O VAL A 6 -1.925 -2.493 -1.077 1.00 73.24 O ATOM 79 CB VAL A 6 -2.654 0.491 -0.269 1.00 43.35 C ATOM 80 CG1 VAL A 6 -2.162 1.244 -1.496 1.00 61.31 C ATOM 81 CG2 VAL A 6 -3.958 -0.236 -0.568 1.00 25.30 C ATOM 0 H VAL A 6 -0.420 1.205 0.573 1.00 60.51 H new ATOM 0 HA VAL A 6 -1.979 -1.059 1.069 1.00 11.32 H new ATOM 0 HB VAL A 6 -2.840 1.216 0.523 1.00 43.35 H new ATOM 0 HG11 VAL A 6 -2.931 1.942 -1.827 1.00 61.31 H new ATOM 0 HG12 VAL A 6 -1.255 1.795 -1.246 1.00 61.31 H new ATOM 0 HG13 VAL A 6 -1.947 0.535 -2.296 1.00 61.31 H new ATOM 0 HG21 VAL A 6 -4.704 0.481 -0.912 1.00 25.30 H new ATOM 0 HG22 VAL A 6 -3.788 -0.983 -1.343 1.00 25.30 H new ATOM 0 HG23 VAL A 6 -4.317 -0.727 0.337 1.00 25.30 H new ATOM 91 N GLY A 7 -0.217 -1.156 -1.673 1.00 62.43 N ATOM 92 CA GLY A 7 0.183 -2.011 -2.774 1.00 13.43 C ATOM 93 C GLY A 7 1.244 -3.017 -2.371 1.00 3.22 C ATOM 94 O GLY A 7 1.967 -3.541 -3.218 1.00 60.13 O ATOM 0 H GLY A 7 0.354 -0.320 -1.551 1.00 62.43 H new ATOM 0 HA2 GLY A 7 -0.690 -2.541 -3.154 1.00 13.43 H new ATOM 0 HA3 GLY A 7 0.562 -1.395 -3.589 1.00 13.43 H new ATOM 98 N HIS A 8 1.339 -3.286 -1.073 1.00 11.21 N ATOM 99 CA HIS A 8 2.320 -4.234 -0.558 1.00 0.41 C ATOM 100 C HIS A 8 1.636 -5.356 0.218 1.00 23.22 C ATOM 101 O HIS A 8 2.053 -6.513 0.154 1.00 62.10 O ATOM 102 CB HIS A 8 3.330 -3.519 0.342 1.00 54.35 C ATOM 103 CG HIS A 8 4.295 -4.453 1.017 1.00 62.52 C ATOM 104 ND1 HIS A 8 5.180 -5.248 0.309 1.00 10.15 N ATOM 105 CD2 HIS A 8 4.491 -4.698 2.344 1.00 43.30 C ATOM 106 CE1 HIS A 8 5.878 -5.942 1.197 1.00 42.12 C ATOM 107 NE2 HIS A 8 5.495 -5.642 2.441 1.00 65.05 N ATOM 0 H HIS A 8 0.748 -2.861 -0.358 1.00 11.21 H new ATOM 0 HA HIS A 8 2.846 -4.670 -1.407 1.00 0.41 H new ATOM 0 HB2 HIS A 8 3.890 -2.798 -0.254 1.00 54.35 H new ATOM 0 HB3 HIS A 8 2.791 -2.954 1.102 1.00 54.35 H new ATOM 0 HD2 HIS A 8 3.961 -4.240 3.166 1.00 43.30 H new ATOM 0 HE1 HIS A 8 6.651 -6.654 0.948 1.00 42.12 H new ATOM 0 HE2 HIS A 8 5.873 -6.036 3.302 1.00 65.05 H new ATOM 115 N LEU A 9 0.585 -5.006 0.951 1.00 41.12 N ATOM 116 CA LEU A 9 -0.157 -5.983 1.741 1.00 14.40 C ATOM 117 C LEU A 9 -1.288 -6.599 0.923 1.00 61.41 C ATOM 118 O LEU A 9 -1.563 -7.793 1.027 1.00 50.21 O ATOM 119 CB LEU A 9 -0.721 -5.326 3.001 1.00 40.11 C ATOM 120 CG LEU A 9 0.190 -4.315 3.697 1.00 30.22 C ATOM 121 CD1 LEU A 9 -0.561 -3.593 4.805 1.00 44.52 C ATOM 122 CD2 LEU A 9 1.428 -5.005 4.250 1.00 31.25 C ATOM 0 H LEU A 9 0.227 -4.053 1.015 1.00 41.12 H new ATOM 0 HA LEU A 9 0.531 -6.778 2.031 1.00 14.40 H new ATOM 0 HB2 LEU A 9 -1.653 -4.825 2.739 1.00 40.11 H new ATOM 0 HB3 LEU A 9 -0.971 -6.111 3.715 1.00 40.11 H new ATOM 0 HG LEU A 9 0.509 -3.576 2.962 1.00 30.22 H new ATOM 0 HD11 LEU A 9 0.104 -2.877 5.289 1.00 44.52 H new ATOM 0 HD12 LEU A 9 -1.416 -3.065 4.381 1.00 44.52 H new ATOM 0 HD13 LEU A 9 -0.910 -4.318 5.540 1.00 44.52 H new ATOM 0 HD21 LEU A 9 2.065 -4.270 4.742 1.00 31.25 H new ATOM 0 HD22 LEU A 9 1.129 -5.766 4.971 1.00 31.25 H new ATOM 0 HD23 LEU A 9 1.978 -5.474 3.434 1.00 31.25 H new ATOM 134 N MET A 10 -1.939 -5.773 0.109 1.00 42.02 N ATOM 135 CA MET A 10 -3.038 -6.237 -0.729 1.00 54.23 C ATOM 136 C MET A 10 -2.513 -6.860 -2.019 1.00 43.32 C ATOM 137 O MET A 10 -3.287 -7.338 -2.849 1.00 55.02 O ATOM 138 CB MET A 10 -3.982 -5.079 -1.056 1.00 42.45 C ATOM 139 CG MET A 10 -4.590 -4.424 0.174 1.00 14.10 C ATOM 140 SD MET A 10 -5.956 -5.376 0.866 1.00 71.00 S ATOM 141 CE MET A 10 -5.785 -4.996 2.607 1.00 24.53 C ATOM 0 H MET A 10 -1.724 -4.781 0.013 1.00 42.02 H new ATOM 0 HA MET A 10 -3.587 -6.999 -0.176 1.00 54.23 H new ATOM 0 HB2 MET A 10 -3.437 -4.327 -1.626 1.00 42.45 H new ATOM 0 HB3 MET A 10 -4.784 -5.445 -1.697 1.00 42.45 H new ATOM 0 HG2 MET A 10 -3.818 -4.299 0.933 1.00 14.10 H new ATOM 0 HG3 MET A 10 -4.943 -3.427 -0.088 1.00 14.10 H new ATOM 0 HE1 MET A 10 -6.562 -5.513 3.170 1.00 24.53 H new ATOM 0 HE2 MET A 10 -4.805 -5.322 2.956 1.00 24.53 H new ATOM 0 HE3 MET A 10 -5.884 -3.921 2.756 1.00 24.53 H new TER 151 MET A 10