USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=1 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 3 HIS : no HD1:sc= -0.0227 X(o=-0.023,f=-0.24) USER MOD Single : A 7 ASN : amide:sc= -0.463 X(o=-0.46,f=-0.07) USER MOD Single : A 8 LYS NZ :NH3+ 160:sc= 1.21 (180deg=0.889) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 9.452 0.683 -10.554 1.00 0.00 C HETATM 2 O ACE A 1 9.138 -0.345 -9.956 1.00 0.00 O HETATM 3 CH3 ACE A 1 10.737 0.732 -11.351 1.00 0.00 C HETATM 0 H1 ACE A 1 10.509 0.944 -12.396 1.00 0.00 H new HETATM 0 H2 ACE A 1 11.382 1.516 -10.954 1.00 0.00 H new HETATM 0 H3 ACE A 1 11.247 -0.229 -11.278 1.00 0.00 H new ATOM 7 N CYS A 2 8.699 1.784 -10.554 1.00 0.00 N ATOM 8 CA CYS A 2 7.469 1.919 -9.785 1.00 0.00 C ATOM 9 C CYS A 2 6.286 2.149 -10.720 1.00 0.00 C ATOM 10 O CYS A 2 6.309 3.073 -11.532 1.00 0.00 O ATOM 11 CB CYS A 2 7.604 3.045 -8.755 1.00 0.00 C ATOM 12 SG CYS A 2 8.857 2.779 -7.470 1.00 0.00 S ATOM 0 H CYS A 2 8.933 2.616 -11.096 1.00 0.00 H new ATOM 0 HA CYS A 2 7.286 0.994 -9.238 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.839 3.970 -9.282 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.638 3.190 -8.272 1.00 0.00 H new ATOM 17 N HIS A 3 5.275 1.289 -10.601 1.00 0.00 N ATOM 18 CA HIS A 3 4.107 1.211 -11.474 1.00 0.00 C ATOM 19 C HIS A 3 2.806 1.112 -10.665 1.00 0.00 C ATOM 20 O HIS A 3 2.797 0.688 -9.513 1.00 0.00 O ATOM 21 CB HIS A 3 4.278 0.023 -12.436 1.00 0.00 C ATOM 22 CG HIS A 3 4.614 -1.296 -11.773 1.00 0.00 C ATOM 23 ND1 HIS A 3 5.863 -1.707 -11.350 1.00 0.00 N ATOM 24 CD2 HIS A 3 3.739 -2.315 -11.518 1.00 0.00 C ATOM 25 CE1 HIS A 3 5.730 -2.943 -10.840 1.00 0.00 C ATOM 26 NE2 HIS A 3 4.458 -3.358 -10.931 1.00 0.00 N ATOM 0 H HIS A 3 5.248 0.594 -9.855 1.00 0.00 H new ATOM 0 HA HIS A 3 4.033 2.128 -12.059 1.00 0.00 H new ATOM 0 HB2 HIS A 3 3.357 -0.099 -13.006 1.00 0.00 H new ATOM 0 HB3 HIS A 3 5.065 0.264 -13.150 1.00 0.00 H new ATOM 0 HD2 HIS A 3 2.680 -2.313 -11.732 1.00 0.00 H new ATOM 0 HE1 HIS A 3 6.536 -3.522 -10.415 1.00 0.00 H new ATOM 0 HE2 HIS A 3 4.088 -4.260 -10.630 1.00 0.00 H new ATOM 34 N TRP A 4 1.699 1.511 -11.294 1.00 0.00 N ATOM 35 CA TRP A 4 0.363 1.589 -10.703 1.00 0.00 C ATOM 36 C TRP A 4 -0.490 0.409 -11.198 1.00 0.00 C ATOM 37 O TRP A 4 -0.608 0.189 -12.401 1.00 0.00 O ATOM 38 CB TRP A 4 -0.263 2.944 -11.067 1.00 0.00 C ATOM 39 CG TRP A 4 0.113 4.095 -10.179 1.00 0.00 C ATOM 40 CD1 TRP A 4 1.030 5.045 -10.469 1.00 0.00 C ATOM 41 CD2 TRP A 4 -0.432 4.458 -8.871 1.00 0.00 C ATOM 42 NE1 TRP A 4 1.077 5.976 -9.449 1.00 0.00 N ATOM 43 CE2 TRP A 4 0.211 5.650 -8.427 1.00 0.00 C ATOM 44 CE3 TRP A 4 -1.413 3.907 -8.019 1.00 0.00 C ATOM 45 CZ2 TRP A 4 -0.085 6.255 -7.196 1.00 0.00 C ATOM 46 CZ3 TRP A 4 -1.719 4.500 -6.776 1.00 0.00 C ATOM 47 CH2 TRP A 4 -1.051 5.668 -6.362 1.00 0.00 C ATOM 0 H TRP A 4 1.710 1.801 -12.272 1.00 0.00 H new ATOM 0 HA TRP A 4 0.418 1.520 -9.617 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.020 3.191 -12.090 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.348 2.838 -11.053 1.00 0.00 H new ATOM 0 HD1 TRP A 4 1.635 5.072 -11.363 1.00 0.00 H new ATOM 0 HE1 TRP A 4 1.677 6.801 -9.452 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.939 3.015 -8.324 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.423 7.159 -6.894 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -2.469 4.056 -6.139 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -1.281 6.112 -5.405 1.00 0.00 H new ATOM 58 N GLU A 5 -1.056 -0.377 -10.277 1.00 0.00 N ATOM 59 CA GLU A 5 -1.909 -1.535 -10.567 1.00 0.00 C ATOM 60 C GLU A 5 -3.346 -1.239 -10.130 1.00 0.00 C ATOM 61 O GLU A 5 -3.757 -1.551 -9.010 1.00 0.00 O ATOM 62 CB GLU A 5 -1.330 -2.818 -9.944 1.00 0.00 C ATOM 63 CG GLU A 5 -0.077 -3.304 -10.693 1.00 0.00 C ATOM 64 CD GLU A 5 -0.363 -3.646 -12.159 1.00 0.00 C ATOM 65 OE1 GLU A 5 -1.198 -4.550 -12.387 1.00 0.00 O ATOM 66 OE2 GLU A 5 0.252 -2.991 -13.028 1.00 0.00 O ATOM 0 H GLU A 5 -0.929 -0.220 -9.277 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.932 -1.716 -11.642 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.080 -2.633 -8.899 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.087 -3.602 -9.957 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.692 -2.532 -10.647 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.324 -4.184 -10.190 1.00 0.00 H new ATOM 73 N GLY A 6 -4.089 -0.576 -11.028 1.00 0.00 N ATOM 74 CA GLY A 6 -5.468 -0.104 -10.864 1.00 0.00 C ATOM 75 C GLY A 6 -5.625 0.939 -9.755 1.00 0.00 C ATOM 76 O GLY A 6 -5.851 2.112 -10.037 1.00 0.00 O ATOM 0 H GLY A 6 -3.716 -0.341 -11.948 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.813 0.323 -11.806 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.112 -0.956 -10.646 1.00 0.00 H new ATOM 80 N ASN A 7 -5.459 0.510 -8.502 1.00 0.00 N ATOM 81 CA ASN A 7 -5.597 1.320 -7.292 1.00 0.00 C ATOM 82 C ASN A 7 -4.436 1.150 -6.287 1.00 0.00 C ATOM 83 O ASN A 7 -4.567 1.606 -5.150 1.00 0.00 O ATOM 84 CB ASN A 7 -6.977 1.040 -6.662 1.00 0.00 C ATOM 85 CG ASN A 7 -7.125 -0.380 -6.135 1.00 0.00 C ATOM 86 OD1 ASN A 7 -7.832 -1.200 -6.694 1.00 0.00 O ATOM 87 ND2 ASN A 7 -6.455 -0.711 -5.050 1.00 0.00 N ATOM 0 H ASN A 7 -5.213 -0.458 -8.295 1.00 0.00 H new ATOM 0 HA ASN A 7 -5.536 2.370 -7.580 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.144 1.742 -5.845 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -7.752 1.226 -7.406 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -6.527 -1.657 -4.675 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -5.864 -0.022 -4.585 1.00 0.00 H new ATOM 94 N LYS A 8 -3.325 0.491 -6.663 1.00 0.00 N ATOM 95 CA LYS A 8 -2.130 0.330 -5.812 1.00 0.00 C ATOM 96 C LYS A 8 -0.843 0.778 -6.520 1.00 0.00 C ATOM 97 O LYS A 8 -0.725 0.595 -7.726 1.00 0.00 O ATOM 98 CB LYS A 8 -2.039 -1.148 -5.373 1.00 0.00 C ATOM 99 CG LYS A 8 -0.929 -1.448 -4.348 1.00 0.00 C ATOM 100 CD LYS A 8 -1.165 -0.761 -2.990 1.00 0.00 C ATOM 101 CE LYS A 8 0.100 -0.724 -2.126 1.00 0.00 C ATOM 102 NZ LYS A 8 0.950 0.435 -2.446 1.00 0.00 N ATOM 0 H LYS A 8 -3.230 0.050 -7.578 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.231 0.975 -4.939 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.997 -1.446 -4.948 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.876 -1.766 -6.256 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.862 -2.525 -4.198 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.029 -1.123 -4.752 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.517 0.257 -3.157 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.954 -1.287 -2.452 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.180 -0.689 -1.073 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.668 -1.643 -2.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.594 0.623 -1.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.506 0.232 -3.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.352 1.269 -2.612 1.00 0.00 H new ATOM 116 N LEU A 9 0.140 1.268 -5.755 1.00 0.00 N ATOM 117 CA LEU A 9 1.512 1.570 -6.186 1.00 0.00 C ATOM 118 C LEU A 9 2.420 0.361 -5.895 1.00 0.00 C ATOM 119 O LEU A 9 2.464 -0.126 -4.766 1.00 0.00 O ATOM 120 CB LEU A 9 1.974 2.832 -5.433 1.00 0.00 C ATOM 121 CG LEU A 9 3.372 3.368 -5.819 1.00 0.00 C ATOM 122 CD1 LEU A 9 3.489 4.850 -5.443 1.00 0.00 C ATOM 123 CD2 LEU A 9 4.512 2.638 -5.102 1.00 0.00 C ATOM 0 H LEU A 9 -0.007 1.476 -4.767 1.00 0.00 H new ATOM 0 HA LEU A 9 1.561 1.759 -7.258 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.243 3.622 -5.602 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.970 2.617 -4.364 1.00 0.00 H new ATOM 0 HG LEU A 9 3.465 3.208 -6.893 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.477 5.218 -5.719 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.728 5.421 -5.974 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.346 4.965 -4.369 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.467 3.059 -5.415 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.399 2.756 -4.024 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.482 1.578 -5.356 1.00 0.00 H new ATOM 135 N VAL A 10 3.141 -0.130 -6.901 1.00 0.00 N ATOM 136 CA VAL A 10 4.008 -1.313 -6.835 1.00 0.00 C ATOM 137 C VAL A 10 5.421 -0.917 -7.299 1.00 0.00 C ATOM 138 O VAL A 10 5.592 -0.439 -8.420 1.00 0.00 O ATOM 139 CB VAL A 10 3.410 -2.445 -7.704 1.00 0.00 C ATOM 140 CG1 VAL A 10 4.210 -3.745 -7.549 1.00 0.00 C ATOM 141 CG2 VAL A 10 1.944 -2.771 -7.370 1.00 0.00 C ATOM 0 H VAL A 10 3.139 0.301 -7.825 1.00 0.00 H new ATOM 0 HA VAL A 10 4.074 -1.686 -5.813 1.00 0.00 H new ATOM 0 HB VAL A 10 3.462 -2.065 -8.724 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.766 -4.522 -8.171 1.00 0.00 H new ATOM 0 HG12 VAL A 10 5.241 -3.577 -7.859 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.192 -4.061 -6.506 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.593 -3.573 -8.019 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.869 -3.087 -6.329 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.330 -1.884 -7.525 1.00 0.00 H new ATOM 151 N CYS A 11 6.446 -1.103 -6.457 1.00 0.00 N ATOM 152 CA CYS A 11 7.844 -0.793 -6.783 1.00 0.00 C ATOM 153 C CYS A 11 8.704 -2.062 -6.788 1.00 0.00 C ATOM 154 O CYS A 11 8.805 -2.757 -5.782 1.00 0.00 O ATOM 155 CB CYS A 11 8.423 0.222 -5.792 1.00 0.00 C ATOM 156 SG CYS A 11 7.843 1.934 -5.911 1.00 0.00 S ATOM 0 H CYS A 11 6.325 -1.479 -5.516 1.00 0.00 H new ATOM 0 HA CYS A 11 7.859 -0.358 -7.782 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.212 -0.135 -4.784 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.507 0.225 -5.909 1.00 0.00 H new HETATM 161 N NH2 A 12 9.353 -2.362 -7.907 1.00 0.00 N TER 164 NH2 A 12