USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=0 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 X(o=0,f=-0.013) USER MOD Single : A 7 ASN : amide:sc= -0.138 X(o=-0.14,f=-0.14) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 9.796 1.037 -10.283 1.00 0.00 C HETATM 2 O ACE A 1 9.648 -0.050 -9.731 1.00 0.00 O HETATM 3 CH3 ACE A 1 11.107 1.379 -10.960 1.00 0.00 C HETATM 0 H1 ACE A 1 10.930 1.575 -12.018 1.00 0.00 H new HETATM 0 H2 ACE A 1 11.537 2.266 -10.494 1.00 0.00 H new HETATM 0 H3 ACE A 1 11.799 0.543 -10.856 1.00 0.00 H new ATOM 7 N CYS A 2 8.839 1.965 -10.350 1.00 0.00 N ATOM 8 CA CYS A 2 7.527 1.828 -9.733 1.00 0.00 C ATOM 9 C CYS A 2 6.400 2.044 -10.752 1.00 0.00 C ATOM 10 O CYS A 2 6.573 2.775 -11.727 1.00 0.00 O ATOM 11 CB CYS A 2 7.403 2.837 -8.583 1.00 0.00 C ATOM 12 SG CYS A 2 8.601 2.713 -7.224 1.00 0.00 S ATOM 0 H CYS A 2 8.961 2.848 -10.845 1.00 0.00 H new ATOM 0 HA CYS A 2 7.429 0.813 -9.348 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.477 3.839 -9.006 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.403 2.743 -8.159 1.00 0.00 H new ATOM 17 N HIS A 3 5.233 1.447 -10.499 1.00 0.00 N ATOM 18 CA HIS A 3 4.040 1.534 -11.340 1.00 0.00 C ATOM 19 C HIS A 3 2.753 1.322 -10.533 1.00 0.00 C ATOM 20 O HIS A 3 2.770 0.753 -9.446 1.00 0.00 O ATOM 21 CB HIS A 3 4.145 0.494 -12.468 1.00 0.00 C ATOM 22 CG HIS A 3 4.391 -0.924 -11.997 1.00 0.00 C ATOM 23 ND1 HIS A 3 5.625 -1.479 -11.727 1.00 0.00 N ATOM 24 CD2 HIS A 3 3.452 -1.912 -11.855 1.00 0.00 C ATOM 25 CE1 HIS A 3 5.433 -2.780 -11.440 1.00 0.00 C ATOM 26 NE2 HIS A 3 4.128 -3.091 -11.514 1.00 0.00 N ATOM 0 H HIS A 3 5.089 0.868 -9.671 1.00 0.00 H new ATOM 0 HA HIS A 3 3.988 2.538 -11.762 1.00 0.00 H new ATOM 0 HB2 HIS A 3 3.224 0.515 -13.050 1.00 0.00 H new ATOM 0 HB3 HIS A 3 4.953 0.785 -13.139 1.00 0.00 H new ATOM 0 HD2 HIS A 3 2.385 -1.802 -11.983 1.00 0.00 H new ATOM 0 HE1 HIS A 3 6.218 -3.477 -11.186 1.00 0.00 H new ATOM 0 HE2 HIS A 3 3.710 -4.008 -11.353 1.00 0.00 H new ATOM 34 N TRP A 4 1.621 1.755 -11.093 1.00 0.00 N ATOM 35 CA TRP A 4 0.290 1.553 -10.518 1.00 0.00 C ATOM 36 C TRP A 4 -0.385 0.307 -11.112 1.00 0.00 C ATOM 37 O TRP A 4 -0.304 0.051 -12.312 1.00 0.00 O ATOM 38 CB TRP A 4 -0.562 2.809 -10.736 1.00 0.00 C ATOM 39 CG TRP A 4 -0.107 4.023 -9.983 1.00 0.00 C ATOM 40 CD1 TRP A 4 0.884 4.865 -10.353 1.00 0.00 C ATOM 41 CD2 TRP A 4 -0.615 4.539 -8.715 1.00 0.00 C ATOM 42 NE1 TRP A 4 1.007 5.874 -9.414 1.00 0.00 N ATOM 43 CE2 TRP A 4 0.097 5.729 -8.390 1.00 0.00 C ATOM 44 CE3 TRP A 4 -1.614 4.121 -7.811 1.00 0.00 C ATOM 45 CZ2 TRP A 4 -0.196 6.491 -7.247 1.00 0.00 C ATOM 46 CZ3 TRP A 4 -1.894 4.855 -6.644 1.00 0.00 C ATOM 47 CH2 TRP A 4 -1.199 6.047 -6.369 1.00 0.00 C ATOM 0 H TRP A 4 1.604 2.266 -11.976 1.00 0.00 H new ATOM 0 HA TRP A 4 0.390 1.383 -9.446 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.571 3.043 -11.801 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.590 2.587 -10.449 1.00 0.00 H new ATOM 0 HD1 TRP A 4 1.487 4.765 -11.244 1.00 0.00 H new ATOM 0 HE1 TRP A 4 1.687 6.632 -9.473 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.174 3.221 -8.019 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.342 7.405 -7.046 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -2.647 4.501 -5.955 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -1.436 6.620 -5.485 1.00 0.00 H new ATOM 58 N GLU A 5 -1.069 -0.459 -10.259 1.00 0.00 N ATOM 59 CA GLU A 5 -1.893 -1.619 -10.602 1.00 0.00 C ATOM 60 C GLU A 5 -3.326 -1.361 -10.115 1.00 0.00 C ATOM 61 O GLU A 5 -3.630 -1.529 -8.931 1.00 0.00 O ATOM 62 CB GLU A 5 -1.304 -2.905 -9.991 1.00 0.00 C ATOM 63 CG GLU A 5 -0.174 -3.497 -10.848 1.00 0.00 C ATOM 64 CD GLU A 5 0.411 -4.795 -10.277 1.00 0.00 C ATOM 65 OE1 GLU A 5 -0.315 -5.504 -9.545 1.00 0.00 O ATOM 66 OE2 GLU A 5 1.587 -5.072 -10.601 1.00 0.00 O ATOM 0 H GLU A 5 -1.062 -0.276 -9.256 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.907 -1.763 -11.682 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -0.924 -2.688 -8.993 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.096 -3.645 -9.877 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.553 -3.689 -11.852 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.623 -2.760 -10.944 1.00 0.00 H new ATOM 73 N GLY A 6 -4.195 -0.886 -11.020 1.00 0.00 N ATOM 74 CA GLY A 6 -5.600 -0.554 -10.755 1.00 0.00 C ATOM 75 C GLY A 6 -5.780 0.669 -9.850 1.00 0.00 C ATOM 76 O GLY A 6 -6.259 1.711 -10.287 1.00 0.00 O ATOM 0 H GLY A 6 -3.928 -0.717 -11.990 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -6.107 -0.372 -11.703 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.087 -1.413 -10.293 1.00 0.00 H new ATOM 80 N ASN A 7 -5.391 0.519 -8.581 1.00 0.00 N ATOM 81 CA ASN A 7 -5.623 1.449 -7.475 1.00 0.00 C ATOM 82 C ASN A 7 -4.462 1.505 -6.458 1.00 0.00 C ATOM 83 O ASN A 7 -4.608 2.152 -5.422 1.00 0.00 O ATOM 84 CB ASN A 7 -6.939 1.034 -6.785 1.00 0.00 C ATOM 85 CG ASN A 7 -8.165 1.236 -7.662 1.00 0.00 C ATOM 86 OD1 ASN A 7 -8.835 0.293 -8.049 1.00 0.00 O ATOM 87 ND2 ASN A 7 -8.493 2.466 -8.006 1.00 0.00 N ATOM 0 H ASN A 7 -4.873 -0.307 -8.281 1.00 0.00 H new ATOM 0 HA ASN A 7 -5.690 2.458 -7.882 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -6.875 -0.015 -6.497 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -7.058 1.610 -5.867 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -9.308 2.630 -8.597 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -7.932 3.253 -7.681 1.00 0.00 H new ATOM 94 N LYS A 8 -3.332 0.821 -6.713 1.00 0.00 N ATOM 95 CA LYS A 8 -2.205 0.713 -5.771 1.00 0.00 C ATOM 96 C LYS A 8 -0.847 0.800 -6.475 1.00 0.00 C ATOM 97 O LYS A 8 -0.709 0.328 -7.600 1.00 0.00 O ATOM 98 CB LYS A 8 -2.352 -0.619 -5.012 1.00 0.00 C ATOM 99 CG LYS A 8 -1.460 -0.712 -3.760 1.00 0.00 C ATOM 100 CD LYS A 8 -0.473 -1.886 -3.826 1.00 0.00 C ATOM 101 CE LYS A 8 0.396 -1.908 -2.565 1.00 0.00 C ATOM 102 NZ LYS A 8 -0.329 -2.469 -1.411 1.00 0.00 N ATOM 0 H LYS A 8 -3.175 0.322 -7.589 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.234 1.553 -5.078 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.393 -0.747 -4.717 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.107 -1.441 -5.685 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.905 0.219 -3.644 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.090 -0.820 -2.877 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.018 -2.826 -3.919 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.157 -1.794 -4.711 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.293 -2.498 -2.752 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.723 -0.895 -2.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.292 -2.467 -0.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.172 -1.892 -1.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.619 -3.445 -1.624 1.00 0.00 H new ATOM 116 N LEU A 9 0.144 1.378 -5.791 1.00 0.00 N ATOM 117 CA LEU A 9 1.531 1.542 -6.227 1.00 0.00 C ATOM 118 C LEU A 9 2.374 0.292 -5.905 1.00 0.00 C ATOM 119 O LEU A 9 2.386 -0.162 -4.762 1.00 0.00 O ATOM 120 CB LEU A 9 2.089 2.772 -5.480 1.00 0.00 C ATOM 121 CG LEU A 9 3.530 3.155 -5.873 1.00 0.00 C ATOM 122 CD1 LEU A 9 3.575 3.865 -7.233 1.00 0.00 C ATOM 123 CD2 LEU A 9 4.135 4.091 -4.819 1.00 0.00 C ATOM 0 H LEU A 9 -0.012 1.767 -4.861 1.00 0.00 H new ATOM 0 HA LEU A 9 1.574 1.679 -7.307 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.435 3.624 -5.668 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.057 2.576 -4.408 1.00 0.00 H new ATOM 0 HG LEU A 9 4.103 2.230 -5.936 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.606 4.120 -7.477 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.173 3.205 -8.002 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.977 4.776 -7.188 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.153 4.354 -5.108 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.532 4.996 -4.747 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.151 3.588 -3.852 1.00 0.00 H new ATOM 135 N VAL A 10 3.151 -0.193 -6.880 1.00 0.00 N ATOM 136 CA VAL A 10 4.097 -1.316 -6.767 1.00 0.00 C ATOM 137 C VAL A 10 5.469 -0.869 -7.273 1.00 0.00 C ATOM 138 O VAL A 10 5.561 -0.200 -8.300 1.00 0.00 O ATOM 139 CB VAL A 10 3.618 -2.545 -7.583 1.00 0.00 C ATOM 140 CG1 VAL A 10 4.485 -3.782 -7.289 1.00 0.00 C ATOM 141 CG2 VAL A 10 2.172 -2.930 -7.225 1.00 0.00 C ATOM 0 H VAL A 10 3.139 0.206 -7.819 1.00 0.00 H new ATOM 0 HA VAL A 10 4.158 -1.611 -5.719 1.00 0.00 H new ATOM 0 HB VAL A 10 3.693 -2.256 -8.631 1.00 0.00 H new ATOM 0 HG11 VAL A 10 4.124 -4.627 -7.876 1.00 0.00 H new ATOM 0 HG12 VAL A 10 5.521 -3.572 -7.554 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.424 -4.025 -6.228 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.869 -3.795 -7.815 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.113 -3.176 -6.165 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.508 -2.093 -7.441 1.00 0.00 H new ATOM 151 N CYS A 11 6.542 -1.310 -6.611 1.00 0.00 N ATOM 152 CA CYS A 11 7.924 -1.021 -6.991 1.00 0.00 C ATOM 153 C CYS A 11 8.739 -2.314 -7.140 1.00 0.00 C ATOM 154 O CYS A 11 8.436 -3.333 -6.526 1.00 0.00 O ATOM 155 CB CYS A 11 8.533 -0.072 -5.952 1.00 0.00 C ATOM 156 SG CYS A 11 7.723 1.545 -5.797 1.00 0.00 S ATOM 0 H CYS A 11 6.470 -1.892 -5.776 1.00 0.00 H new ATOM 0 HA CYS A 11 7.944 -0.533 -7.966 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.511 -0.564 -4.980 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.581 0.089 -6.204 1.00 0.00 H new HETATM 161 N NH2 A 12 9.796 -2.282 -7.944 1.00 0.00 N TER 164 NH2 A 12