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 K(o=0,f=-1.3) USER MOD Single : A 3 HIS : no HD1:sc= -0.0147 X(o=-0.015,f=0) USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 MET CE :methyl -165:sc=-0.00164 (180deg=-0.172) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.895 10.637 -3.067 1.00 43.00 N ATOM 2 CA GLY A 1 2.360 9.354 -2.650 1.00 53.21 C ATOM 3 C GLY A 1 1.339 9.485 -1.537 1.00 35.23 C ATOM 4 O GLY A 1 1.642 10.015 -0.468 1.00 53.40 O ATOM 0 H1 GLY A 1 3.588 10.493 -3.829 1.00 43.00 H new ATOM 0 H2 GLY A 1 2.121 11.240 -3.412 1.00 43.00 H new ATOM 0 H3 GLY A 1 3.360 11.098 -2.259 1.00 43.00 H new ATOM 0 HA2 GLY A 1 1.899 8.861 -3.506 1.00 53.21 H new ATOM 0 HA3 GLY A 1 3.177 8.715 -2.316 1.00 53.21 H new ATOM 10 N ASN A 2 0.127 9.002 -1.787 1.00 10.24 N ATOM 11 CA ASN A 2 -0.943 9.070 -0.798 1.00 30.55 C ATOM 12 C ASN A 2 -0.999 7.790 0.030 1.00 43.31 C ATOM 13 O ASN A 2 -1.351 7.816 1.211 1.00 75.33 O ATOM 14 CB ASN A 2 -2.289 9.306 -1.486 1.00 34.14 C ATOM 15 CG ASN A 2 -2.414 10.710 -2.045 1.00 11.35 C ATOM 16 OD1 ASN A 2 -1.467 11.496 -1.996 1.00 43.14 O ATOM 17 ND2 ASN A 2 -3.585 11.031 -2.580 1.00 41.44 N ATOM 0 H ASN A 2 -0.139 8.559 -2.666 1.00 10.24 H new ATOM 0 HA ASN A 2 -0.734 9.905 -0.130 1.00 30.55 H new ATOM 0 HB2 ASN A 2 -2.413 8.584 -2.293 1.00 34.14 H new ATOM 0 HB3 ASN A 2 -3.094 9.129 -0.773 1.00 34.14 H new ATOM 0 HD21 ASN A 2 -3.728 11.961 -2.973 1.00 41.44 H new ATOM 0 HD22 ASN A 2 -4.342 10.347 -2.599 1.00 41.44 H new ATOM 24 N HIS A 3 -0.651 6.670 -0.596 1.00 34.43 N ATOM 25 CA HIS A 3 -0.661 5.380 0.083 1.00 10.31 C ATOM 26 C HIS A 3 0.031 4.315 -0.763 1.00 60.24 C ATOM 27 O HIS A 3 -0.534 3.819 -1.738 1.00 44.04 O ATOM 28 CB HIS A 3 -2.094 4.950 0.388 1.00 23.22 C ATOM 29 CG HIS A 3 -2.228 4.109 1.629 1.00 4.35 C ATOM 30 ND1 HIS A 3 -3.298 4.234 2.500 1.00 50.30 N ATOM 31 CD2 HIS A 3 -1.407 3.137 2.117 1.00 54.14 C ATOM 32 CE1 HIS A 3 -3.109 3.357 3.475 1.00 12.15 C ATOM 33 NE2 HIS A 3 -1.980 2.672 3.286 1.00 43.13 N ATOM 0 H HIS A 3 -0.359 6.630 -1.572 1.00 34.43 H new ATOM 0 HA HIS A 3 -0.115 5.488 1.020 1.00 10.31 H new ATOM 0 HB2 HIS A 3 -2.715 5.840 0.495 1.00 23.22 H new ATOM 0 HB3 HIS A 3 -2.484 4.390 -0.462 1.00 23.22 H new ATOM 0 HD2 HIS A 3 -0.483 2.795 1.674 1.00 54.14 H new ATOM 0 HE1 HIS A 3 -3.779 3.216 4.310 1.00 12.15 H new ATOM 0 HE2 HIS A 3 -1.608 1.940 3.892 1.00 43.13 H new ATOM 41 N TRP A 4 1.256 3.970 -0.384 1.00 54.13 N ATOM 42 CA TRP A 4 2.024 2.965 -1.109 1.00 15.31 C ATOM 43 C TRP A 4 1.963 1.616 -0.400 1.00 33.25 C ATOM 44 O TRP A 4 2.013 0.566 -1.040 1.00 2.44 O ATOM 45 CB TRP A 4 3.480 3.412 -1.255 1.00 23.53 C ATOM 46 CG TRP A 4 4.326 2.442 -2.021 1.00 53.32 C ATOM 47 CD1 TRP A 4 4.651 2.507 -3.347 1.00 1.12 C ATOM 48 CD2 TRP A 4 4.953 1.261 -1.510 1.00 51.14 C ATOM 49 NE1 TRP A 4 5.443 1.437 -3.689 1.00 70.31 N ATOM 50 CE2 TRP A 4 5.643 0.658 -2.581 1.00 72.31 C ATOM 51 CE3 TRP A 4 5.000 0.654 -0.253 1.00 22.24 C ATOM 52 CZ2 TRP A 4 6.369 -0.520 -2.429 1.00 10.14 C ATOM 53 CZ3 TRP A 4 5.720 -0.515 -0.104 1.00 12.42 C ATOM 54 CH2 TRP A 4 6.397 -1.092 -1.187 1.00 2.15 C ATOM 0 H TRP A 4 1.738 4.371 0.420 1.00 54.13 H new ATOM 0 HA TRP A 4 1.584 2.854 -2.100 1.00 15.31 H new ATOM 0 HB2 TRP A 4 3.507 4.380 -1.755 1.00 23.53 H new ATOM 0 HB3 TRP A 4 3.910 3.554 -0.263 1.00 23.53 H new ATOM 0 HD1 TRP A 4 4.333 3.284 -4.026 1.00 1.12 H new ATOM 0 HE1 TRP A 4 5.821 1.253 -4.618 1.00 70.31 H new ATOM 0 HE3 TRP A 4 4.482 1.091 0.588 1.00 22.24 H new ATOM 0 HZ2 TRP A 4 6.892 -0.966 -3.262 1.00 10.14 H new ATOM 0 HZ3 TRP A 4 5.762 -0.993 0.864 1.00 12.42 H new ATOM 0 HH2 TRP A 4 6.952 -2.006 -1.038 1.00 2.15 H new ATOM 65 N ALA A 5 1.855 1.653 0.924 1.00 51.24 N ATOM 66 CA ALA A 5 1.784 0.433 1.718 1.00 22.15 C ATOM 67 C ALA A 5 0.616 -0.443 1.277 1.00 30.14 C ATOM 68 O ALA A 5 0.640 -1.661 1.454 1.00 51.32 O ATOM 69 CB ALA A 5 1.662 0.773 3.197 1.00 32.01 C ATOM 0 H ALA A 5 1.815 2.514 1.469 1.00 51.24 H new ATOM 0 HA ALA A 5 2.705 -0.128 1.559 1.00 22.15 H new ATOM 0 HB1 ALA A 5 1.610 -0.147 3.779 1.00 32.01 H new ATOM 0 HB2 ALA A 5 2.531 1.352 3.510 1.00 32.01 H new ATOM 0 HB3 ALA A 5 0.758 1.358 3.362 1.00 32.01 H new ATOM 75 N VAL A 6 -0.405 0.185 0.704 1.00 34.32 N ATOM 76 CA VAL A 6 -1.582 -0.538 0.236 1.00 21.04 C ATOM 77 C VAL A 6 -1.225 -1.496 -0.893 1.00 51.23 C ATOM 78 O VAL A 6 -1.870 -2.528 -1.074 1.00 44.20 O ATOM 79 CB VAL A 6 -2.677 0.429 -0.249 1.00 64.44 C ATOM 80 CG1 VAL A 6 -2.165 1.281 -1.401 1.00 50.32 C ATOM 81 CG2 VAL A 6 -3.924 -0.341 -0.660 1.00 1.44 C ATOM 0 H VAL A 6 -0.441 1.193 0.552 1.00 34.32 H new ATOM 0 HA VAL A 6 -1.962 -1.108 1.083 1.00 21.04 H new ATOM 0 HB VAL A 6 -2.941 1.093 0.574 1.00 64.44 H new ATOM 0 HG11 VAL A 6 -2.953 1.958 -1.731 1.00 50.32 H new ATOM 0 HG12 VAL A 6 -1.303 1.860 -1.070 1.00 50.32 H new ATOM 0 HG13 VAL A 6 -1.872 0.635 -2.229 1.00 50.32 H new ATOM 0 HG21 VAL A 6 -4.688 0.358 -1.000 1.00 1.44 H new ATOM 0 HG22 VAL A 6 -3.677 -1.030 -1.468 1.00 1.44 H new ATOM 0 HG23 VAL A 6 -4.302 -0.904 0.193 1.00 1.44 H new ATOM 91 N GLY A 7 -0.193 -1.147 -1.655 1.00 32.52 N ATOM 92 CA GLY A 7 0.232 -1.987 -2.759 1.00 14.25 C ATOM 93 C GLY A 7 1.039 -3.185 -2.300 1.00 1.35 C ATOM 94 O GLY A 7 1.156 -4.178 -3.020 1.00 25.24 O ATOM 0 H GLY A 7 0.356 -0.297 -1.527 1.00 32.52 H new ATOM 0 HA2 GLY A 7 -0.645 -2.332 -3.307 1.00 14.25 H new ATOM 0 HA3 GLY A 7 0.829 -1.395 -3.453 1.00 14.25 H new ATOM 98 N HIS A 8 1.599 -3.094 -1.097 1.00 62.44 N ATOM 99 CA HIS A 8 2.400 -4.179 -0.543 1.00 22.33 C ATOM 100 C HIS A 8 1.508 -5.295 -0.009 1.00 1.12 C ATOM 101 O HIS A 8 1.849 -6.475 -0.101 1.00 52.43 O ATOM 102 CB HIS A 8 3.303 -3.655 0.576 1.00 43.24 C ATOM 103 CG HIS A 8 4.055 -4.738 1.297 1.00 70.41 C ATOM 104 ND1 HIS A 8 5.189 -5.334 0.769 1.00 13.53 N ATOM 105 CD2 HIS A 8 3.811 -5.314 2.508 1.00 13.52 C ATOM 106 CE1 HIS A 8 5.599 -6.237 1.649 1.00 4.31 C ATOM 107 NE2 HIS A 8 4.799 -6.261 2.715 1.00 42.33 N ATOM 0 H HIS A 8 1.512 -2.280 -0.488 1.00 62.44 H new ATOM 0 HA HIS A 8 3.020 -4.584 -1.343 1.00 22.33 H new ATOM 0 HB2 HIS A 8 4.017 -2.947 0.155 1.00 43.24 H new ATOM 0 HB3 HIS A 8 2.695 -3.105 1.295 1.00 43.24 H new ATOM 0 HD2 HIS A 8 2.999 -5.076 3.180 1.00 13.52 H new ATOM 0 HE1 HIS A 8 6.465 -6.869 1.519 1.00 4.31 H new ATOM 0 HE2 HIS A 8 4.897 -6.865 3.531 1.00 42.33 H new ATOM 115 N LEU A 9 0.364 -4.915 0.551 1.00 52.11 N ATOM 116 CA LEU A 9 -0.578 -5.884 1.101 1.00 75.31 C ATOM 117 C LEU A 9 -1.642 -6.254 0.072 1.00 31.24 C ATOM 118 O LEU A 9 -1.796 -7.422 -0.283 1.00 65.32 O ATOM 119 CB LEU A 9 -1.242 -5.322 2.359 1.00 73.23 C ATOM 120 CG LEU A 9 -0.295 -4.838 3.458 1.00 71.35 C ATOM 121 CD1 LEU A 9 -1.058 -4.046 4.509 1.00 43.31 C ATOM 122 CD2 LEU A 9 0.429 -6.014 4.095 1.00 61.01 C ATOM 0 H LEU A 9 0.067 -3.943 0.636 1.00 52.11 H new ATOM 0 HA LEU A 9 -0.023 -6.785 1.362 1.00 75.31 H new ATOM 0 HB2 LEU A 9 -1.883 -4.490 2.067 1.00 73.23 H new ATOM 0 HB3 LEU A 9 -1.890 -6.092 2.778 1.00 73.23 H new ATOM 0 HG LEU A 9 0.449 -4.181 3.007 1.00 71.35 H new ATOM 0 HD11 LEU A 9 -0.368 -3.710 5.283 1.00 43.31 H new ATOM 0 HD12 LEU A 9 -1.529 -3.181 4.042 1.00 43.31 H new ATOM 0 HD13 LEU A 9 -1.824 -4.679 4.956 1.00 43.31 H new ATOM 0 HD21 LEU A 9 1.098 -5.650 4.875 1.00 61.01 H new ATOM 0 HD22 LEU A 9 -0.300 -6.697 4.532 1.00 61.01 H new ATOM 0 HD23 LEU A 9 1.008 -6.539 3.336 1.00 61.01 H new ATOM 134 N MET A 10 -2.370 -5.250 -0.404 1.00 41.11 N ATOM 135 CA MET A 10 -3.418 -5.469 -1.396 1.00 22.24 C ATOM 136 C MET A 10 -2.919 -5.130 -2.797 1.00 3.42 C ATOM 137 O MET A 10 -3.621 -5.346 -3.786 1.00 3.21 O ATOM 138 CB MET A 10 -4.650 -4.627 -1.062 1.00 61.41 C ATOM 139 CG MET A 10 -5.366 -5.071 0.204 1.00 74.12 C ATOM 140 SD MET A 10 -6.338 -6.570 -0.039 1.00 1.22 S ATOM 141 CE MET A 10 -7.741 -5.921 -0.944 1.00 23.33 C ATOM 0 H MET A 10 -2.255 -4.277 -0.120 1.00 41.11 H new ATOM 0 HA MET A 10 -3.692 -6.524 -1.373 1.00 22.24 H new ATOM 0 HB2 MET A 10 -4.349 -3.585 -0.953 1.00 61.41 H new ATOM 0 HB3 MET A 10 -5.348 -4.671 -1.898 1.00 61.41 H new ATOM 0 HG2 MET A 10 -4.632 -5.242 0.991 1.00 74.12 H new ATOM 0 HG3 MET A 10 -6.020 -4.270 0.547 1.00 74.12 H new ATOM 0 HE1 MET A 10 -8.548 -6.654 -0.938 1.00 23.33 H new ATOM 0 HE2 MET A 10 -8.084 -5.000 -0.473 1.00 23.33 H new ATOM 0 HE3 MET A 10 -7.446 -5.714 -1.973 1.00 23.33 H new TER 151 MET A 10