USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 78 hydrogens (5 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 7 ASN : amide:sc= 0 X(o=0,f=-0.033) USER MOD Single : A 8 LYS NZ :NH3+ 169:sc=-0.00162 (180deg=-0.113) USER MOD Single : A 10 HIS : no HE2:sc= -0.184 K(o=-0.18,f=-1.6) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 9.784 2.445 -9.676 1.00 0.00 C HETATM 2 O ACE A 1 10.034 1.334 -9.212 1.00 0.00 O HETATM 3 CH3 ACE A 1 10.912 3.407 -9.987 1.00 0.00 C HETATM 0 H1 ACE A 1 10.897 3.654 -11.049 1.00 0.00 H new HETATM 0 H2 ACE A 1 10.786 4.317 -9.401 1.00 0.00 H new HETATM 0 H3 ACE A 1 11.866 2.943 -9.736 1.00 0.00 H new ATOM 7 N CYS A 2 8.548 2.887 -9.919 1.00 0.00 N ATOM 8 CA CYS A 2 7.334 2.150 -9.572 1.00 0.00 C ATOM 9 C CYS A 2 6.370 1.990 -10.756 1.00 0.00 C ATOM 10 O CYS A 2 6.427 2.731 -11.737 1.00 0.00 O ATOM 11 CB CYS A 2 6.641 2.850 -8.391 1.00 0.00 C ATOM 12 SG CYS A 2 7.669 3.222 -6.940 1.00 0.00 S ATOM 0 H CYS A 2 8.361 3.783 -10.370 1.00 0.00 H new ATOM 0 HA CYS A 2 7.627 1.139 -9.288 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.214 3.785 -8.754 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.809 2.225 -8.066 1.00 0.00 H new ATOM 17 N VAL A 3 5.441 1.043 -10.607 1.00 0.00 N ATOM 18 CA VAL A 3 4.274 0.798 -11.462 1.00 0.00 C ATOM 19 C VAL A 3 3.001 0.985 -10.630 1.00 0.00 C ATOM 20 O VAL A 3 3.051 0.919 -9.401 1.00 0.00 O ATOM 21 CB VAL A 3 4.306 -0.619 -12.085 1.00 0.00 C ATOM 22 CG1 VAL A 3 5.495 -0.794 -13.039 1.00 0.00 C ATOM 23 CG2 VAL A 3 4.335 -1.741 -11.038 1.00 0.00 C ATOM 0 H VAL A 3 5.486 0.381 -9.833 1.00 0.00 H new ATOM 0 HA VAL A 3 4.291 1.511 -12.286 1.00 0.00 H new ATOM 0 HB VAL A 3 3.374 -0.704 -12.643 1.00 0.00 H new ATOM 0 HG11 VAL A 3 5.482 -1.801 -13.455 1.00 0.00 H new ATOM 0 HG12 VAL A 3 5.423 -0.066 -13.847 1.00 0.00 H new ATOM 0 HG13 VAL A 3 6.426 -0.639 -12.493 1.00 0.00 H new ATOM 0 HG21 VAL A 3 4.357 -2.708 -11.541 1.00 0.00 H new ATOM 0 HG22 VAL A 3 5.224 -1.636 -10.416 1.00 0.00 H new ATOM 0 HG23 VAL A 3 3.445 -1.678 -10.412 1.00 0.00 H new ATOM 33 N TRP A 4 1.859 1.170 -11.298 1.00 0.00 N ATOM 34 CA TRP A 4 0.533 1.250 -10.675 1.00 0.00 C ATOM 35 C TRP A 4 -0.417 0.219 -11.294 1.00 0.00 C ATOM 36 O TRP A 4 -0.350 -0.080 -12.486 1.00 0.00 O ATOM 37 CB TRP A 4 -0.032 2.675 -10.791 1.00 0.00 C ATOM 38 CG TRP A 4 0.458 3.684 -9.790 1.00 0.00 C ATOM 39 CD1 TRP A 4 1.562 4.457 -9.911 1.00 0.00 C ATOM 40 CD2 TRP A 4 -0.164 4.078 -8.527 1.00 0.00 C ATOM 41 NE1 TRP A 4 1.662 5.302 -8.820 1.00 0.00 N ATOM 42 CE2 TRP A 4 0.621 5.112 -7.935 1.00 0.00 C ATOM 43 CE3 TRP A 4 -1.316 3.669 -7.820 1.00 0.00 C ATOM 44 CZ2 TRP A 4 0.286 5.708 -6.707 1.00 0.00 C ATOM 45 CZ3 TRP A 4 -1.657 4.250 -6.582 1.00 0.00 C ATOM 46 CH2 TRP A 4 -0.861 5.266 -6.026 1.00 0.00 C ATOM 0 H TRP A 4 1.829 1.271 -12.313 1.00 0.00 H new ATOM 0 HA TRP A 4 0.631 1.016 -9.615 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.195 3.050 -11.789 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.118 2.617 -10.711 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.260 4.420 -10.735 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.412 5.981 -8.687 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.947 2.897 -8.235 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.901 6.494 -6.293 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -2.538 3.912 -6.056 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -1.130 5.706 -5.077 1.00 0.00 H new ATOM 57 N GLU A 5 -1.314 -0.305 -10.459 1.00 0.00 N ATOM 58 CA GLU A 5 -2.268 -1.376 -10.730 1.00 0.00 C ATOM 59 C GLU A 5 -3.630 -1.005 -10.126 1.00 0.00 C ATOM 60 O GLU A 5 -3.814 -1.079 -8.907 1.00 0.00 O ATOM 61 CB GLU A 5 -1.769 -2.694 -10.105 1.00 0.00 C ATOM 62 CG GLU A 5 -0.570 -3.349 -10.808 1.00 0.00 C ATOM 63 CD GLU A 5 -0.809 -3.689 -12.282 1.00 0.00 C ATOM 64 OE1 GLU A 5 -1.960 -4.043 -12.624 1.00 0.00 O ATOM 65 OE2 GLU A 5 0.179 -3.611 -13.044 1.00 0.00 O ATOM 0 H GLU A 5 -1.397 0.036 -9.501 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.367 -1.508 -11.807 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.499 -2.503 -9.066 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.594 -3.406 -10.094 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.287 -2.680 -10.737 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.307 -4.263 -10.275 1.00 0.00 H new ATOM 72 N GLY A 6 -4.584 -0.580 -10.968 1.00 0.00 N ATOM 73 CA GLY A 6 -5.966 -0.275 -10.576 1.00 0.00 C ATOM 74 C GLY A 6 -6.083 0.973 -9.694 1.00 0.00 C ATOM 75 O GLY A 6 -6.544 2.015 -10.151 1.00 0.00 O ATOM 0 H GLY A 6 -4.411 -0.436 -11.963 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -6.569 -0.135 -11.473 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.382 -1.129 -10.042 1.00 0.00 H new ATOM 79 N ASN A 7 -5.670 0.849 -8.431 1.00 0.00 N ATOM 80 CA ASN A 7 -5.620 1.911 -7.426 1.00 0.00 C ATOM 81 C ASN A 7 -4.469 1.752 -6.402 1.00 0.00 C ATOM 82 O ASN A 7 -4.468 2.468 -5.401 1.00 0.00 O ATOM 83 CB ASN A 7 -6.991 2.013 -6.734 1.00 0.00 C ATOM 84 CG ASN A 7 -7.249 0.877 -5.753 1.00 0.00 C ATOM 85 OD1 ASN A 7 -7.362 -0.281 -6.120 1.00 0.00 O ATOM 86 ND2 ASN A 7 -7.337 1.174 -4.473 1.00 0.00 N ATOM 0 H ASN A 7 -5.344 -0.044 -8.063 1.00 0.00 H new ATOM 0 HA ASN A 7 -5.398 2.844 -7.945 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.055 2.964 -6.205 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -7.775 2.016 -7.492 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -7.500 0.436 -3.788 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -7.242 2.142 -4.166 1.00 0.00 H new ATOM 93 N LYS A 8 -3.504 0.843 -6.625 1.00 0.00 N ATOM 94 CA LYS A 8 -2.324 0.633 -5.763 1.00 0.00 C ATOM 95 C LYS A 8 -1.034 0.619 -6.591 1.00 0.00 C ATOM 96 O LYS A 8 -1.091 0.433 -7.804 1.00 0.00 O ATOM 97 CB LYS A 8 -2.475 -0.692 -4.987 1.00 0.00 C ATOM 98 CG LYS A 8 -3.616 -0.723 -3.956 1.00 0.00 C ATOM 99 CD LYS A 8 -3.380 0.228 -2.771 1.00 0.00 C ATOM 100 CE LYS A 8 -4.426 0.038 -1.668 1.00 0.00 C ATOM 101 NZ LYS A 8 -4.269 -1.254 -0.974 1.00 0.00 N ATOM 0 H LYS A 8 -3.522 0.217 -7.430 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.261 1.460 -5.055 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.633 -1.498 -5.704 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.537 -0.902 -4.473 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.551 -0.456 -4.449 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.732 -1.740 -3.581 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.385 0.057 -2.361 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.407 1.259 -3.123 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.343 0.850 -0.946 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.424 0.098 -2.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.867 -1.266 -0.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.555 -2.026 -1.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.274 -1.382 -0.700 1.00 0.00 H new ATOM 115 N LEU A 9 0.123 0.786 -5.937 1.00 0.00 N ATOM 116 CA LEU A 9 1.435 0.829 -6.596 1.00 0.00 C ATOM 117 C LEU A 9 2.393 -0.261 -6.098 1.00 0.00 C ATOM 118 O LEU A 9 2.268 -0.775 -4.982 1.00 0.00 O ATOM 119 CB LEU A 9 2.004 2.270 -6.565 1.00 0.00 C ATOM 120 CG LEU A 9 3.218 2.546 -5.657 1.00 0.00 C ATOM 121 CD1 LEU A 9 3.881 3.871 -6.046 1.00 0.00 C ATOM 122 CD2 LEU A 9 2.822 2.605 -4.180 1.00 0.00 C ATOM 0 H LEU A 9 0.175 0.896 -4.924 1.00 0.00 H new ATOM 0 HA LEU A 9 1.304 0.577 -7.648 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.279 2.543 -7.584 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.200 2.941 -6.262 1.00 0.00 H new ATOM 0 HG LEU A 9 3.917 1.721 -5.796 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.737 4.054 -5.397 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.216 3.820 -7.082 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.163 4.683 -5.936 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.706 2.801 -3.574 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.095 3.403 -4.030 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.383 1.653 -3.883 1.00 0.00 H new ATOM 134 N HIS A 10 3.390 -0.577 -6.932 1.00 0.00 N ATOM 135 CA HIS A 10 4.459 -1.535 -6.657 1.00 0.00 C ATOM 136 C HIS A 10 5.787 -0.942 -7.153 1.00 0.00 C ATOM 137 O HIS A 10 5.780 -0.230 -8.156 1.00 0.00 O ATOM 138 CB HIS A 10 4.160 -2.869 -7.367 1.00 0.00 C ATOM 139 CG HIS A 10 2.749 -3.396 -7.224 1.00 0.00 C ATOM 140 ND1 HIS A 10 1.972 -3.377 -6.086 1.00 0.00 N ATOM 141 CD2 HIS A 10 1.990 -3.935 -8.229 1.00 0.00 C ATOM 142 CE1 HIS A 10 0.778 -3.911 -6.397 1.00 0.00 C ATOM 143 NE2 HIS A 10 0.745 -4.268 -7.689 1.00 0.00 N ATOM 0 H HIS A 10 3.475 -0.152 -7.856 1.00 0.00 H new ATOM 0 HA HIS A 10 4.527 -1.728 -5.586 1.00 0.00 H new ATOM 0 HB2 HIS A 10 4.376 -2.749 -8.429 1.00 0.00 H new ATOM 0 HB3 HIS A 10 4.848 -3.623 -6.985 1.00 0.00 H new ATOM 0 HD1 HIS A 10 2.252 -3.022 -5.172 1.00 0.00 H new ATOM 0 HD2 HIS A 10 2.298 -4.077 -9.254 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -0.040 -4.035 -5.703 1.00 0.00 H new ATOM 151 N CYS A 11 6.924 -1.224 -6.502 1.00 0.00 N ATOM 152 CA CYS A 11 8.196 -0.548 -6.801 1.00 0.00 C ATOM 153 C CYS A 11 9.382 -1.514 -6.912 1.00 0.00 C ATOM 154 O CYS A 11 9.371 -2.607 -6.355 1.00 0.00 O ATOM 155 CB CYS A 11 8.468 0.516 -5.728 1.00 0.00 C ATOM 156 SG CYS A 11 7.208 1.809 -5.539 1.00 0.00 S ATOM 0 H CYS A 11 6.989 -1.921 -5.760 1.00 0.00 H new ATOM 0 HA CYS A 11 8.095 -0.080 -7.780 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.587 0.012 -4.769 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.419 0.996 -5.956 1.00 0.00 H new HETATM 161 N NH2 A 12 10.440 -1.092 -7.598 1.00 0.00 N TER 164 NH2 A 12