USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 73 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 3 HIS : no HD1:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 7 ASN : amide:sc= 0.285 X(o=0.29,f=0) USER MOD Single : A 8 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.0129) USER MOD ----------------------------------------------------------------- ATOM 7 N CYS A 2 8.807 1.493 -10.526 1.00 0.00 N ATOM 8 CA CYS A 2 7.511 1.549 -9.871 1.00 0.00 C ATOM 9 C CYS A 2 6.413 1.816 -10.901 1.00 0.00 C ATOM 10 O CYS A 2 6.652 2.476 -11.912 1.00 0.00 O ATOM 11 CB CYS A 2 7.517 2.632 -8.783 1.00 0.00 C ATOM 12 SG CYS A 2 8.733 2.430 -7.450 1.00 0.00 S ATOM 0 HA CYS A 2 7.308 0.589 -9.397 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.691 3.596 -9.261 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.524 2.673 -8.336 1.00 0.00 H new ATOM 17 N HIS A 3 5.218 1.292 -10.638 1.00 0.00 N ATOM 18 CA HIS A 3 4.034 1.459 -11.469 1.00 0.00 C ATOM 19 C HIS A 3 2.765 1.528 -10.617 1.00 0.00 C ATOM 20 O HIS A 3 2.707 1.037 -9.487 1.00 0.00 O ATOM 21 CB HIS A 3 3.945 0.313 -12.494 1.00 0.00 C ATOM 22 CG HIS A 3 3.957 -1.082 -11.908 1.00 0.00 C ATOM 23 ND1 HIS A 3 5.037 -1.721 -11.338 1.00 0.00 N ATOM 24 CD2 HIS A 3 2.906 -1.959 -11.893 1.00 0.00 C ATOM 25 CE1 HIS A 3 4.643 -2.959 -10.993 1.00 0.00 C ATOM 26 NE2 HIS A 3 3.354 -3.147 -11.309 1.00 0.00 N ATOM 0 H HIS A 3 5.044 0.720 -9.811 1.00 0.00 H new ATOM 0 HA HIS A 3 4.120 2.404 -12.005 1.00 0.00 H new ATOM 0 HB2 HIS A 3 3.031 0.437 -13.075 1.00 0.00 H new ATOM 0 HB3 HIS A 3 4.779 0.404 -13.189 1.00 0.00 H new ATOM 0 HD2 HIS A 3 1.910 -1.767 -12.265 1.00 0.00 H new ATOM 0 HE1 HIS A 3 5.277 -3.699 -10.526 1.00 0.00 H new ATOM 0 HE2 HIS A 3 2.806 -3.993 -11.153 1.00 0.00 H new ATOM 34 N TRP A 4 1.730 2.134 -11.196 1.00 0.00 N ATOM 35 CA TRP A 4 0.374 2.132 -10.667 1.00 0.00 C ATOM 36 C TRP A 4 -0.363 0.898 -11.197 1.00 0.00 C ATOM 37 O TRP A 4 -0.411 0.655 -12.402 1.00 0.00 O ATOM 38 CB TRP A 4 -0.292 3.463 -11.016 1.00 0.00 C ATOM 39 CG TRP A 4 0.153 4.554 -10.096 1.00 0.00 C ATOM 40 CD1 TRP A 4 1.157 5.434 -10.307 1.00 0.00 C ATOM 41 CD2 TRP A 4 -0.348 4.831 -8.759 1.00 0.00 C ATOM 42 NE1 TRP A 4 1.281 6.263 -9.207 1.00 0.00 N ATOM 43 CE2 TRP A 4 0.355 5.950 -8.232 1.00 0.00 C ATOM 44 CE3 TRP A 4 -1.325 4.229 -7.939 1.00 0.00 C ATOM 45 CZ2 TRP A 4 0.067 6.483 -6.967 1.00 0.00 C ATOM 46 CZ3 TRP A 4 -1.614 4.745 -6.663 1.00 0.00 C ATOM 47 CH2 TRP A 4 -0.931 5.877 -6.183 1.00 0.00 C ATOM 0 H TRP A 4 1.817 2.653 -12.070 1.00 0.00 H new ATOM 0 HA TRP A 4 0.357 2.055 -9.580 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.053 3.732 -12.045 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.375 3.356 -10.958 1.00 0.00 H new ATOM 0 HD1 TRP A 4 1.768 5.482 -11.197 1.00 0.00 H new ATOM 0 HE1 TRP A 4 1.970 7.011 -9.126 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.858 3.360 -8.296 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.604 7.346 -6.601 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -2.364 4.270 -6.049 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -1.173 6.281 -5.211 1.00 0.00 H new ATOM 58 N GLU A 5 -0.875 0.081 -10.276 1.00 0.00 N ATOM 59 CA GLU A 5 -1.423 -1.246 -10.530 1.00 0.00 C ATOM 60 C GLU A 5 -2.863 -1.324 -10.014 1.00 0.00 C ATOM 61 O GLU A 5 -3.112 -1.504 -8.819 1.00 0.00 O ATOM 62 CB GLU A 5 -0.476 -2.280 -9.906 1.00 0.00 C ATOM 63 CG GLU A 5 -0.795 -3.734 -10.289 1.00 0.00 C ATOM 64 CD GLU A 5 -1.701 -4.448 -9.282 1.00 0.00 C ATOM 65 OE1 GLU A 5 -1.333 -4.470 -8.086 1.00 0.00 O ATOM 66 OE2 GLU A 5 -2.736 -4.988 -9.730 1.00 0.00 O ATOM 0 H GLU A 5 -0.920 0.340 -9.290 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.484 -1.462 -11.597 1.00 0.00 H new ATOM 0 HB2 GLU A 5 0.546 -2.051 -10.210 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.515 -2.184 -8.821 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.274 -3.746 -11.268 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.138 -4.289 -10.383 1.00 0.00 H new ATOM 73 N GLY A 6 -3.820 -1.107 -10.926 1.00 0.00 N ATOM 74 CA GLY A 6 -5.249 -1.003 -10.637 1.00 0.00 C ATOM 75 C GLY A 6 -5.570 0.229 -9.791 1.00 0.00 C ATOM 76 O GLY A 6 -5.991 1.259 -10.313 1.00 0.00 O ATOM 0 H GLY A 6 -3.609 -0.996 -11.918 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.806 -0.956 -11.573 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -5.580 -1.900 -10.113 1.00 0.00 H new ATOM 80 N ASN A 7 -5.346 0.111 -8.481 1.00 0.00 N ATOM 81 CA ASN A 7 -5.580 1.143 -7.475 1.00 0.00 C ATOM 82 C ASN A 7 -4.511 1.128 -6.355 1.00 0.00 C ATOM 83 O ASN A 7 -4.805 1.511 -5.219 1.00 0.00 O ATOM 84 CB ASN A 7 -7.037 1.018 -6.983 1.00 0.00 C ATOM 85 CG ASN A 7 -7.340 -0.269 -6.228 1.00 0.00 C ATOM 86 OD1 ASN A 7 -7.970 -1.182 -6.733 1.00 0.00 O ATOM 87 ND2 ASN A 7 -6.903 -0.363 -4.990 1.00 0.00 N ATOM 0 H ASN A 7 -4.979 -0.750 -8.075 1.00 0.00 H new ATOM 0 HA ASN A 7 -5.464 2.134 -7.914 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.263 1.866 -6.336 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -7.704 1.086 -7.842 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -7.091 -1.205 -4.445 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -6.377 0.406 -4.575 1.00 0.00 H new ATOM 94 N LYS A 8 -3.289 0.658 -6.662 1.00 0.00 N ATOM 95 CA LYS A 8 -2.148 0.564 -5.737 1.00 0.00 C ATOM 96 C LYS A 8 -0.845 1.016 -6.412 1.00 0.00 C ATOM 97 O LYS A 8 -0.677 0.809 -7.612 1.00 0.00 O ATOM 98 CB LYS A 8 -2.042 -0.903 -5.268 1.00 0.00 C ATOM 99 CG LYS A 8 -1.247 -1.038 -3.957 1.00 0.00 C ATOM 100 CD LYS A 8 -1.311 -2.432 -3.303 1.00 0.00 C ATOM 101 CE LYS A 8 -2.719 -3.008 -3.077 1.00 0.00 C ATOM 102 NZ LYS A 8 -3.653 -2.038 -2.473 1.00 0.00 N ATOM 0 H LYS A 8 -3.061 0.321 -7.597 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.306 1.224 -4.884 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.043 -1.311 -5.128 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.562 -1.497 -6.045 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.204 -0.792 -4.154 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.619 -0.301 -3.245 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.751 -3.129 -3.926 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.801 -2.384 -2.341 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.123 -3.347 -4.031 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.647 -3.884 -2.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.404 -2.549 -1.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.138 -1.429 -1.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.076 -1.452 -3.221 1.00 0.00 H new ATOM 116 N LEU A 9 0.076 1.623 -5.657 1.00 0.00 N ATOM 117 CA LEU A 9 1.444 1.903 -6.108 1.00 0.00 C ATOM 118 C LEU A 9 2.301 0.664 -5.811 1.00 0.00 C ATOM 119 O LEU A 9 2.372 0.246 -4.654 1.00 0.00 O ATOM 120 CB LEU A 9 1.982 3.149 -5.376 1.00 0.00 C ATOM 121 CG LEU A 9 3.382 3.592 -5.866 1.00 0.00 C ATOM 122 CD1 LEU A 9 3.468 5.116 -5.987 1.00 0.00 C ATOM 123 CD2 LEU A 9 4.486 3.133 -4.908 1.00 0.00 C ATOM 0 H LEU A 9 -0.109 1.938 -4.705 1.00 0.00 H new ATOM 0 HA LEU A 9 1.472 2.111 -7.178 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.280 3.972 -5.511 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.028 2.942 -4.307 1.00 0.00 H new ATOM 0 HG LEU A 9 3.526 3.129 -6.842 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.462 5.398 -6.333 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.722 5.467 -6.700 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.280 5.569 -5.014 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.455 3.462 -5.285 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.315 3.564 -3.922 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.476 2.045 -4.835 1.00 0.00 H new ATOM 135 N VAL A 10 2.915 0.063 -6.836 1.00 0.00 N ATOM 136 CA VAL A 10 3.749 -1.143 -6.707 1.00 0.00 C ATOM 137 C VAL A 10 5.143 -0.874 -7.287 1.00 0.00 C ATOM 138 O VAL A 10 5.279 -0.298 -8.366 1.00 0.00 O ATOM 139 CB VAL A 10 3.093 -2.363 -7.397 1.00 0.00 C ATOM 140 CG1 VAL A 10 3.888 -3.646 -7.105 1.00 0.00 C ATOM 141 CG2 VAL A 10 1.651 -2.633 -6.937 1.00 0.00 C ATOM 0 H VAL A 10 2.847 0.404 -7.795 1.00 0.00 H new ATOM 0 HA VAL A 10 3.844 -1.383 -5.648 1.00 0.00 H new ATOM 0 HB VAL A 10 3.089 -2.111 -8.458 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.409 -4.491 -7.600 1.00 0.00 H new ATOM 0 HG12 VAL A 10 4.906 -3.536 -7.478 1.00 0.00 H new ATOM 0 HG13 VAL A 10 3.913 -3.822 -6.030 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.258 -3.502 -7.464 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.641 -2.824 -5.864 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.030 -1.764 -7.157 1.00 0.00 H new ATOM 151 N CYS A 11 6.190 -1.331 -6.597 1.00 0.00 N ATOM 152 CA CYS A 11 7.576 -1.261 -7.060 1.00 0.00 C ATOM 153 C CYS A 11 8.203 -2.658 -7.152 1.00 0.00 C ATOM 154 O CYS A 11 7.773 -3.596 -6.488 1.00 0.00 O ATOM 155 CB CYS A 11 8.381 -0.339 -6.136 1.00 0.00 C ATOM 156 SG CYS A 11 7.785 1.370 -5.984 1.00 0.00 S ATOM 0 H CYS A 11 6.095 -1.769 -5.681 1.00 0.00 H new ATOM 0 HA CYS A 11 7.592 -0.842 -8.066 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.400 -0.784 -5.141 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.411 -0.312 -6.493 1.00 0.00 H new