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=-0.035) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 9.862 0.806 -9.916 1.00 0.00 C HETATM 2 O ACE A 1 9.625 -0.192 -9.245 1.00 0.00 O HETATM 3 CH3 ACE A 1 11.223 0.944 -10.579 1.00 0.00 C HETATM 0 H1 ACE A 1 11.096 1.017 -11.659 1.00 0.00 H new HETATM 0 H2 ACE A 1 11.718 1.843 -10.211 1.00 0.00 H new HETATM 0 H3 ACE A 1 11.833 0.072 -10.343 1.00 0.00 H new ATOM 7 N CYS A 2 8.970 1.775 -10.139 1.00 0.00 N ATOM 8 CA CYS A 2 7.634 1.809 -9.544 1.00 0.00 C ATOM 9 C CYS A 2 6.578 2.110 -10.613 1.00 0.00 C ATOM 10 O CYS A 2 6.795 2.974 -11.462 1.00 0.00 O ATOM 11 CB CYS A 2 7.590 2.872 -8.443 1.00 0.00 C ATOM 12 SG CYS A 2 8.687 2.644 -7.019 1.00 0.00 S ATOM 0 H CYS A 2 9.160 2.570 -10.748 1.00 0.00 H new ATOM 0 HA CYS A 2 7.414 0.833 -9.111 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.822 3.836 -8.896 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.566 2.932 -8.073 1.00 0.00 H new ATOM 17 N HIS A 3 5.431 1.422 -10.553 1.00 0.00 N ATOM 18 CA HIS A 3 4.278 1.574 -11.446 1.00 0.00 C ATOM 19 C HIS A 3 2.943 1.450 -10.682 1.00 0.00 C ATOM 20 O HIS A 3 2.926 1.136 -9.500 1.00 0.00 O ATOM 21 CB HIS A 3 4.361 0.542 -12.578 1.00 0.00 C ATOM 22 CG HIS A 3 4.376 -0.899 -12.117 1.00 0.00 C ATOM 23 ND1 HIS A 3 5.465 -1.587 -11.622 1.00 0.00 N ATOM 24 CD2 HIS A 3 3.329 -1.778 -12.177 1.00 0.00 C ATOM 25 CE1 HIS A 3 5.078 -2.854 -11.398 1.00 0.00 C ATOM 26 NE2 HIS A 3 3.788 -3.018 -11.722 1.00 0.00 N ATOM 0 H HIS A 3 5.275 0.707 -9.842 1.00 0.00 H new ATOM 0 HA HIS A 3 4.307 2.576 -11.874 1.00 0.00 H new ATOM 0 HB2 HIS A 3 3.513 0.687 -13.247 1.00 0.00 H new ATOM 0 HB3 HIS A 3 5.262 0.733 -13.160 1.00 0.00 H new ATOM 0 HD2 HIS A 3 2.328 -1.554 -12.515 1.00 0.00 H new ATOM 0 HE1 HIS A 3 5.718 -3.633 -11.010 1.00 0.00 H new ATOM 0 HE2 HIS A 3 3.247 -3.879 -11.651 1.00 0.00 H new ATOM 34 N TRP A 4 1.824 1.703 -11.365 1.00 0.00 N ATOM 35 CA TRP A 4 0.460 1.660 -10.814 1.00 0.00 C ATOM 36 C TRP A 4 -0.313 0.461 -11.375 1.00 0.00 C ATOM 37 O TRP A 4 -0.313 0.236 -12.588 1.00 0.00 O ATOM 38 CB TRP A 4 -0.257 2.980 -11.149 1.00 0.00 C ATOM 39 CG TRP A 4 0.086 4.151 -10.279 1.00 0.00 C ATOM 40 CD1 TRP A 4 1.076 5.050 -10.494 1.00 0.00 C ATOM 41 CD2 TRP A 4 -0.576 4.569 -9.047 1.00 0.00 C ATOM 42 NE1 TRP A 4 1.061 5.998 -9.488 1.00 0.00 N ATOM 43 CE2 TRP A 4 0.072 5.741 -8.561 1.00 0.00 C ATOM 44 CE3 TRP A 4 -1.668 4.080 -8.302 1.00 0.00 C ATOM 45 CZ2 TRP A 4 -0.336 6.393 -7.387 1.00 0.00 C ATOM 46 CZ3 TRP A 4 -2.085 4.717 -7.116 1.00 0.00 C ATOM 47 CH2 TRP A 4 -1.424 5.873 -6.662 1.00 0.00 C ATOM 0 H TRP A 4 1.839 1.953 -12.354 1.00 0.00 H new ATOM 0 HA TRP A 4 0.509 1.542 -9.732 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.031 3.242 -12.183 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.332 2.812 -11.091 1.00 0.00 H new ATOM 0 HD1 TRP A 4 1.769 5.029 -11.322 1.00 0.00 H new ATOM 0 HE1 TRP A 4 1.702 6.790 -9.437 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.194 3.202 -8.646 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.177 7.280 -7.045 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -2.915 4.316 -6.553 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -1.752 6.362 -5.756 1.00 0.00 H new ATOM 58 N GLU A 5 -1.013 -0.289 -10.517 1.00 0.00 N ATOM 59 CA GLU A 5 -1.912 -1.372 -10.918 1.00 0.00 C ATOM 60 C GLU A 5 -3.250 -1.234 -10.178 1.00 0.00 C ATOM 61 O GLU A 5 -3.295 -1.272 -8.947 1.00 0.00 O ATOM 62 CB GLU A 5 -1.306 -2.772 -10.693 1.00 0.00 C ATOM 63 CG GLU A 5 0.110 -2.947 -11.259 1.00 0.00 C ATOM 64 CD GLU A 5 0.525 -4.418 -11.283 1.00 0.00 C ATOM 65 OE1 GLU A 5 0.220 -5.076 -12.302 1.00 0.00 O ATOM 66 OE2 GLU A 5 1.132 -4.862 -10.283 1.00 0.00 O ATOM 0 H GLU A 5 -0.968 -0.156 -9.507 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.074 -1.279 -11.992 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.285 -2.978 -9.623 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.961 -3.516 -11.148 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.152 -2.539 -12.269 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.817 -2.378 -10.656 1.00 0.00 H new ATOM 73 N GLY A 6 -4.341 -1.033 -10.932 1.00 0.00 N ATOM 74 CA GLY A 6 -5.673 -0.752 -10.393 1.00 0.00 C ATOM 75 C GLY A 6 -5.667 0.472 -9.476 1.00 0.00 C ATOM 76 O GLY A 6 -5.626 1.603 -9.956 1.00 0.00 O ATOM 0 H GLY A 6 -4.318 -1.062 -11.951 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -6.370 -0.588 -11.214 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.032 -1.620 -9.839 1.00 0.00 H new ATOM 80 N ASN A 7 -5.650 0.242 -8.158 1.00 0.00 N ATOM 81 CA ASN A 7 -5.687 1.287 -7.130 1.00 0.00 C ATOM 82 C ASN A 7 -4.403 1.369 -6.277 1.00 0.00 C ATOM 83 O ASN A 7 -4.395 2.136 -5.313 1.00 0.00 O ATOM 84 CB ASN A 7 -6.930 1.093 -6.240 1.00 0.00 C ATOM 85 CG ASN A 7 -8.190 0.715 -7.002 1.00 0.00 C ATOM 86 OD1 ASN A 7 -8.641 -0.418 -6.960 1.00 0.00 O ATOM 87 ND2 ASN A 7 -8.787 1.634 -7.734 1.00 0.00 N ATOM 0 H ASN A 7 -5.609 -0.700 -7.768 1.00 0.00 H new ATOM 0 HA ASN A 7 -5.748 2.242 -7.652 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -6.718 0.318 -5.504 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -7.115 2.015 -5.688 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -9.625 1.398 -8.265 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -8.411 2.581 -7.770 1.00 0.00 H new ATOM 94 N LYS A 8 -3.334 0.612 -6.596 1.00 0.00 N ATOM 95 CA LYS A 8 -2.091 0.594 -5.800 1.00 0.00 C ATOM 96 C LYS A 8 -0.837 0.870 -6.640 1.00 0.00 C ATOM 97 O LYS A 8 -0.737 0.476 -7.798 1.00 0.00 O ATOM 98 CB LYS A 8 -1.992 -0.743 -5.036 1.00 0.00 C ATOM 99 CG LYS A 8 -0.838 -0.899 -4.018 1.00 0.00 C ATOM 100 CD LYS A 8 -0.976 -0.102 -2.706 1.00 0.00 C ATOM 101 CE LYS A 8 -0.578 1.375 -2.812 1.00 0.00 C ATOM 102 NZ LYS A 8 -0.865 2.109 -1.569 1.00 0.00 N ATOM 0 H LYS A 8 -3.308 -0.002 -7.410 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.139 1.413 -5.082 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.932 -0.898 -4.506 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.904 -1.544 -5.770 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.742 -1.956 -3.769 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.091 -0.600 -4.504 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.010 -0.163 -2.366 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.361 -0.577 -1.941 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.485 1.449 -3.041 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.115 1.838 -3.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.582 3.104 -1.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.883 2.059 -1.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.333 1.683 -0.784 1.00 0.00 H new ATOM 116 N LEU A 9 0.127 1.524 -5.988 1.00 0.00 N ATOM 117 CA LEU A 9 1.494 1.794 -6.421 1.00 0.00 C ATOM 118 C LEU A 9 2.400 0.610 -6.037 1.00 0.00 C ATOM 119 O LEU A 9 2.564 0.326 -4.849 1.00 0.00 O ATOM 120 CB LEU A 9 1.936 3.077 -5.696 1.00 0.00 C ATOM 121 CG LEU A 9 3.368 3.543 -6.031 1.00 0.00 C ATOM 122 CD1 LEU A 9 3.496 4.110 -7.448 1.00 0.00 C ATOM 123 CD2 LEU A 9 3.771 4.649 -5.049 1.00 0.00 C ATOM 0 H LEU A 9 -0.048 1.911 -5.061 1.00 0.00 H new ATOM 0 HA LEU A 9 1.559 1.922 -7.502 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.240 3.878 -5.945 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.863 2.914 -4.621 1.00 0.00 H new ATOM 0 HG LEU A 9 4.013 2.668 -5.956 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.526 4.421 -7.624 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.219 3.344 -8.173 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.834 4.969 -7.557 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.782 4.987 -5.276 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.080 5.487 -5.141 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.738 4.261 -4.031 1.00 0.00 H new ATOM 135 N VAL A 10 3.006 -0.055 -7.023 1.00 0.00 N ATOM 136 CA VAL A 10 3.861 -1.243 -6.864 1.00 0.00 C ATOM 137 C VAL A 10 5.284 -0.927 -7.341 1.00 0.00 C ATOM 138 O VAL A 10 5.474 -0.381 -8.427 1.00 0.00 O ATOM 139 CB VAL A 10 3.289 -2.454 -7.639 1.00 0.00 C ATOM 140 CG1 VAL A 10 4.073 -3.739 -7.328 1.00 0.00 C ATOM 141 CG2 VAL A 10 1.819 -2.731 -7.283 1.00 0.00 C ATOM 0 H VAL A 10 2.913 0.229 -7.998 1.00 0.00 H new ATOM 0 HA VAL A 10 3.887 -1.508 -5.807 1.00 0.00 H new ATOM 0 HB VAL A 10 3.375 -2.191 -8.693 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.646 -4.571 -7.888 1.00 0.00 H new ATOM 0 HG12 VAL A 10 5.116 -3.607 -7.614 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.014 -3.952 -6.261 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.462 -3.590 -7.852 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.736 -2.943 -6.217 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.215 -1.857 -7.527 1.00 0.00 H new ATOM 151 N CYS A 11 6.290 -1.289 -6.538 1.00 0.00 N ATOM 152 CA CYS A 11 7.707 -1.130 -6.877 1.00 0.00 C ATOM 153 C CYS A 11 8.449 -2.473 -6.956 1.00 0.00 C ATOM 154 O CYS A 11 7.944 -3.512 -6.539 1.00 0.00 O ATOM 155 CB CYS A 11 8.379 -0.183 -5.873 1.00 0.00 C ATOM 156 SG CYS A 11 7.652 1.471 -5.706 1.00 0.00 S ATOM 0 H CYS A 11 6.140 -1.707 -5.620 1.00 0.00 H new ATOM 0 HA CYS A 11 7.762 -0.693 -7.874 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.367 -0.661 -4.893 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.424 -0.069 -6.160 1.00 0.00 H new HETATM 161 N NH2 A 12 9.673 -2.463 -7.471 1.00 0.00 N TER 164 NH2 A 12