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+ -135:sc= 0.00852 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0.419 K(o=0.42,f=-3.9!) USER MOD Single : A 3 HIS : no HD1:sc= -0.372 X(o=-0.37,f=-0.065) 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 0.254 7.612 -5.172 1.00 21.11 N ATOM 2 CA GLY A 1 -0.623 8.547 -4.491 1.00 34.51 C ATOM 3 C GLY A 1 -0.232 8.757 -3.041 1.00 62.55 C ATOM 4 O GLY A 1 0.951 8.842 -2.717 1.00 2.13 O ATOM 0 H1 GLY A 1 0.511 7.993 -6.105 1.00 21.11 H new ATOM 0 H2 GLY A 1 1.116 7.470 -4.607 1.00 21.11 H new ATOM 0 H3 GLY A 1 -0.235 6.702 -5.292 1.00 21.11 H new ATOM 0 HA2 GLY A 1 -0.603 9.504 -5.012 1.00 34.51 H new ATOM 0 HA3 GLY A 1 -1.648 8.179 -4.538 1.00 34.51 H new ATOM 10 N ASN A 2 -1.231 8.845 -2.168 1.00 41.23 N ATOM 11 CA ASN A 2 -0.985 9.049 -0.745 1.00 64.54 C ATOM 12 C ASN A 2 -1.098 7.734 0.020 1.00 21.44 C ATOM 13 O ASN A 2 -1.555 7.707 1.164 1.00 1.44 O ATOM 14 CB ASN A 2 -1.976 10.069 -0.177 1.00 32.23 C ATOM 15 CG ASN A 2 -3.416 9.621 -0.327 1.00 62.01 C ATOM 16 OD1 ASN A 2 -3.871 9.312 -1.428 1.00 53.30 O ATOM 17 ND2 ASN A 2 -4.143 9.584 0.785 1.00 75.01 N ATOM 0 H ASN A 2 -2.217 8.778 -2.421 1.00 41.23 H new ATOM 0 HA ASN A 2 0.029 9.432 -0.627 1.00 64.54 H new ATOM 0 HB2 ASN A 2 -1.758 10.235 0.878 1.00 32.23 H new ATOM 0 HB3 ASN A 2 -1.841 11.024 -0.684 1.00 32.23 H new ATOM 0 HD21 ASN A 2 -5.119 9.291 0.747 1.00 75.01 H new ATOM 0 HD22 ASN A 2 -3.725 9.849 1.677 1.00 75.01 H new ATOM 24 N HIS A 3 -0.677 6.646 -0.617 1.00 75.23 N ATOM 25 CA HIS A 3 -0.728 5.328 0.004 1.00 23.14 C ATOM 26 C HIS A 3 0.049 4.308 -0.821 1.00 53.12 C ATOM 27 O HIS A 3 -0.416 3.858 -1.869 1.00 4.53 O ATOM 28 CB HIS A 3 -2.177 4.871 0.165 1.00 72.44 C ATOM 29 CG HIS A 3 -2.398 3.935 1.321 1.00 72.31 C ATOM 30 ND1 HIS A 3 -3.617 3.830 1.971 1.00 72.32 N ATOM 31 CD2 HIS A 3 -1.532 3.071 1.921 1.00 52.22 C ATOM 32 CE1 HIS A 3 -3.471 2.927 2.929 1.00 71.24 C ATOM 33 NE2 HIS A 3 -2.227 2.439 2.938 1.00 31.23 N ATOM 0 H HIS A 3 -0.297 6.652 -1.563 1.00 75.23 H new ATOM 0 HA HIS A 3 -0.267 5.401 0.989 1.00 23.14 H new ATOM 0 HB2 HIS A 3 -2.812 5.748 0.294 1.00 72.44 H new ATOM 0 HB3 HIS A 3 -2.496 4.379 -0.754 1.00 72.44 H new ATOM 0 HD2 HIS A 3 -0.498 2.910 1.654 1.00 52.22 H new ATOM 0 HE1 HIS A 3 -4.252 2.626 3.611 1.00 71.24 H new ATOM 0 HE2 HIS A 3 -1.858 1.733 3.575 1.00 31.23 H new ATOM 41 N TRP A 4 1.235 3.948 -0.344 1.00 15.34 N ATOM 42 CA TRP A 4 2.078 2.981 -1.040 1.00 24.54 C ATOM 43 C TRP A 4 2.010 1.615 -0.364 1.00 31.31 C ATOM 44 O TRP A 4 2.062 0.581 -1.029 1.00 33.33 O ATOM 45 CB TRP A 4 3.526 3.472 -1.080 1.00 62.02 C ATOM 46 CG TRP A 4 4.416 2.625 -1.939 1.00 25.34 C ATOM 47 CD1 TRP A 4 4.815 2.890 -3.217 1.00 11.13 C ATOM 48 CD2 TRP A 4 5.015 1.375 -1.580 1.00 12.13 C ATOM 49 NE1 TRP A 4 5.627 1.880 -3.675 1.00 3.32 N ATOM 50 CE2 TRP A 4 5.765 0.939 -2.689 1.00 11.11 C ATOM 51 CE3 TRP A 4 4.992 0.582 -0.429 1.00 62.24 C ATOM 52 CZ2 TRP A 4 6.483 -0.254 -2.679 1.00 11.44 C ATOM 53 CZ3 TRP A 4 5.704 -0.601 -0.421 1.00 14.31 C ATOM 54 CH2 TRP A 4 6.442 -1.010 -1.539 1.00 34.24 C ATOM 0 H TRP A 4 1.635 4.311 0.521 1.00 15.34 H new ATOM 0 HA TRP A 4 1.708 2.880 -2.060 1.00 24.54 H new ATOM 0 HB2 TRP A 4 3.545 4.497 -1.450 1.00 62.02 H new ATOM 0 HB3 TRP A 4 3.924 3.492 -0.065 1.00 62.02 H new ATOM 0 HD1 TRP A 4 4.534 3.765 -3.785 1.00 11.13 H new ATOM 0 HE1 TRP A 4 6.057 1.838 -4.599 1.00 3.32 H new ATOM 0 HE3 TRP A 4 4.427 0.889 0.439 1.00 62.24 H new ATOM 0 HZ2 TRP A 4 7.052 -0.571 -3.540 1.00 11.44 H new ATOM 0 HZ3 TRP A 4 5.692 -1.222 0.463 1.00 14.31 H new ATOM 0 HH2 TRP A 4 6.989 -1.940 -1.501 1.00 34.24 H new ATOM 65 N ALA A 5 1.893 1.620 0.960 1.00 62.05 N ATOM 66 CA ALA A 5 1.816 0.381 1.724 1.00 43.24 C ATOM 67 C ALA A 5 0.636 -0.472 1.267 1.00 10.15 C ATOM 68 O ALA A 5 0.652 -1.695 1.407 1.00 3.45 O ATOM 69 CB ALA A 5 1.706 0.684 3.211 1.00 54.33 C ATOM 0 H ALA A 5 1.850 2.468 1.525 1.00 62.05 H new ATOM 0 HA ALA A 5 2.731 -0.185 1.547 1.00 43.24 H new ATOM 0 HB1 ALA A 5 1.649 -0.250 3.769 1.00 54.33 H new ATOM 0 HB2 ALA A 5 2.582 1.247 3.533 1.00 54.33 H new ATOM 0 HB3 ALA A 5 0.808 1.273 3.397 1.00 54.33 H new ATOM 75 N VAL A 6 -0.384 0.180 0.722 1.00 64.35 N ATOM 76 CA VAL A 6 -1.573 -0.520 0.244 1.00 74.22 C ATOM 77 C VAL A 6 -1.225 -1.485 -0.882 1.00 0.13 C ATOM 78 O VAL A 6 -1.854 -2.532 -1.033 1.00 72.11 O ATOM 79 CB VAL A 6 -2.643 0.468 -0.251 1.00 24.21 C ATOM 80 CG1 VAL A 6 -2.100 1.319 -1.390 1.00 71.32 C ATOM 81 CG2 VAL A 6 -3.897 -0.278 -0.685 1.00 21.14 C ATOM 0 H VAL A 6 -0.413 1.192 0.599 1.00 64.35 H new ATOM 0 HA VAL A 6 -1.972 -1.082 1.088 1.00 74.22 H new ATOM 0 HB VAL A 6 -2.908 1.131 0.573 1.00 24.21 H new ATOM 0 HG11 VAL A 6 -2.872 2.012 -1.727 1.00 71.32 H new ATOM 0 HG12 VAL A 6 -1.234 1.882 -1.043 1.00 71.32 H new ATOM 0 HG13 VAL A 6 -1.805 0.674 -2.218 1.00 71.32 H new ATOM 0 HG21 VAL A 6 -4.643 0.436 -1.032 1.00 21.14 H new ATOM 0 HG22 VAL A 6 -3.650 -0.966 -1.493 1.00 21.14 H new ATOM 0 HG23 VAL A 6 -4.297 -0.839 0.159 1.00 21.14 H new ATOM 91 N GLY A 7 -0.218 -1.127 -1.673 1.00 71.34 N ATOM 92 CA GLY A 7 0.195 -1.972 -2.778 1.00 33.55 C ATOM 93 C GLY A 7 1.006 -3.168 -2.319 1.00 32.02 C ATOM 94 O GLY A 7 1.109 -4.167 -3.032 1.00 35.53 O ATOM 0 H GLY A 7 0.319 -0.266 -1.568 1.00 71.34 H new ATOM 0 HA2 GLY A 7 -0.687 -2.319 -3.316 1.00 33.55 H new ATOM 0 HA3 GLY A 7 0.786 -1.384 -3.481 1.00 33.55 H new ATOM 98 N HIS A 8 1.583 -3.067 -1.126 1.00 11.45 N ATOM 99 CA HIS A 8 2.390 -4.151 -0.574 1.00 70.11 C ATOM 100 C HIS A 8 1.504 -5.223 0.051 1.00 2.31 C ATOM 101 O HIS A 8 1.843 -6.408 0.040 1.00 44.23 O ATOM 102 CB HIS A 8 3.365 -3.607 0.472 1.00 43.24 C ATOM 103 CG HIS A 8 4.243 -4.665 1.080 1.00 1.52 C ATOM 104 ND1 HIS A 8 5.341 -5.192 0.419 1.00 4.04 N ATOM 105 CD2 HIS A 8 4.160 -5.276 2.295 1.00 45.05 C ATOM 106 CE1 HIS A 8 5.888 -6.089 1.225 1.00 52.31 C ATOM 107 NE2 HIS A 8 5.208 -6.176 2.371 1.00 11.04 N ATOM 0 H HIS A 8 1.507 -2.248 -0.523 1.00 11.45 H new ATOM 0 HA HIS A 8 2.956 -4.601 -1.389 1.00 70.11 H new ATOM 0 HB2 HIS A 8 3.994 -2.846 0.010 1.00 43.24 H new ATOM 0 HB3 HIS A 8 2.799 -3.116 1.264 1.00 43.24 H new ATOM 0 HD2 HIS A 8 3.416 -5.092 3.056 1.00 45.05 H new ATOM 0 HE1 HIS A 8 6.766 -6.672 0.988 1.00 52.31 H new ATOM 0 HE2 HIS A 8 5.421 -6.791 3.156 1.00 11.04 H new ATOM 115 N LEU A 9 0.367 -4.802 0.596 1.00 15.04 N ATOM 116 CA LEU A 9 -0.568 -5.727 1.227 1.00 21.03 C ATOM 117 C LEU A 9 -1.617 -6.206 0.229 1.00 61.11 C ATOM 118 O LEU A 9 -1.754 -7.404 -0.015 1.00 22.23 O ATOM 119 CB LEU A 9 -1.250 -5.057 2.421 1.00 61.43 C ATOM 120 CG LEU A 9 -0.337 -4.273 3.365 1.00 14.10 C ATOM 121 CD1 LEU A 9 -1.160 -3.462 4.353 1.00 0.41 C ATOM 122 CD2 LEU A 9 0.605 -5.216 4.099 1.00 73.51 C ATOM 0 H LEU A 9 0.071 -3.826 0.613 1.00 15.04 H new ATOM 0 HA LEU A 9 -0.005 -6.593 1.577 1.00 21.03 H new ATOM 0 HB2 LEU A 9 -2.016 -4.379 2.043 1.00 61.43 H new ATOM 0 HB3 LEU A 9 -1.762 -5.826 2.999 1.00 61.43 H new ATOM 0 HG LEU A 9 0.262 -3.582 2.771 1.00 14.10 H new ATOM 0 HD11 LEU A 9 -0.493 -2.911 5.016 1.00 0.41 H new ATOM 0 HD12 LEU A 9 -1.793 -2.760 3.810 1.00 0.41 H new ATOM 0 HD13 LEU A 9 -1.785 -4.133 4.942 1.00 0.41 H new ATOM 0 HD21 LEU A 9 1.248 -4.642 4.766 1.00 73.51 H new ATOM 0 HD22 LEU A 9 0.023 -5.931 4.681 1.00 73.51 H new ATOM 0 HD23 LEU A 9 1.220 -5.752 3.376 1.00 73.51 H new ATOM 134 N MET A 10 -2.353 -5.260 -0.346 1.00 5.54 N ATOM 135 CA MET A 10 -3.389 -5.586 -1.320 1.00 12.35 C ATOM 136 C MET A 10 -2.831 -5.544 -2.740 1.00 4.34 C ATOM 137 O MET A 10 -3.389 -6.152 -3.655 1.00 74.11 O ATOM 138 CB MET A 10 -4.563 -4.616 -1.192 1.00 50.11 C ATOM 139 CG MET A 10 -5.215 -4.628 0.181 1.00 15.21 C ATOM 140 SD MET A 10 -6.000 -6.206 0.564 1.00 74.42 S ATOM 141 CE MET A 10 -5.080 -6.696 2.020 1.00 44.15 C ATOM 0 H MET A 10 -2.252 -4.263 -0.155 1.00 5.54 H new ATOM 0 HA MET A 10 -3.740 -6.597 -1.116 1.00 12.35 H new ATOM 0 HB2 MET A 10 -4.215 -3.607 -1.411 1.00 50.11 H new ATOM 0 HB3 MET A 10 -5.313 -4.865 -1.943 1.00 50.11 H new ATOM 0 HG2 MET A 10 -4.462 -4.408 0.938 1.00 15.21 H new ATOM 0 HG3 MET A 10 -5.960 -3.834 0.232 1.00 15.21 H new ATOM 0 HE1 MET A 10 -5.450 -7.657 2.378 1.00 44.15 H new ATOM 0 HE2 MET A 10 -4.023 -6.784 1.770 1.00 44.15 H new ATOM 0 HE3 MET A 10 -5.207 -5.945 2.800 1.00 44.15 H new TER 151 MET A 10