USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 109 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 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.095) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -8.971 -4.719 0.031 1.00 0.00 C HETATM 2 O ACE A 0 -10.145 -4.364 -0.004 1.00 0.00 O HETATM 3 CH3 ACE A 0 -8.622 -6.185 0.160 1.00 0.00 C HETATM 0 H1 ACE A 0 -8.035 -6.497 -0.704 1.00 0.00 H new HETATM 0 H2 ACE A 0 -8.041 -6.342 1.069 1.00 0.00 H new HETATM 0 H3 ACE A 0 -9.538 -6.774 0.208 1.00 0.00 H new ATOM 7 N ARG A 1 -7.946 -3.874 0.015 1.00 0.00 N ATOM 8 CA ARG A 1 -8.119 -2.397 -0.125 1.00 0.00 C ATOM 9 C ARG A 1 -7.464 -1.833 -1.438 1.00 0.00 C ATOM 10 O ARG A 1 -6.401 -2.327 -1.829 1.00 0.00 O ATOM 11 CB ARG A 1 -7.536 -1.717 1.149 1.00 0.00 C ATOM 12 CG ARG A 1 -8.412 -1.890 2.419 1.00 0.00 C ATOM 13 CD ARG A 1 -7.705 -1.460 3.723 1.00 0.00 C ATOM 14 NE ARG A 1 -7.488 -2.650 4.597 1.00 0.00 N ATOM 15 CZ ARG A 1 -6.691 -2.700 5.656 1.00 0.00 C ATOM 16 NH1 ARG A 1 -6.650 -3.798 6.339 1.00 0.00 N ATOM 17 NH2 ARG A 1 -5.948 -1.702 6.045 1.00 0.00 N ATOM 0 H ARG A 1 -6.973 -4.170 0.097 1.00 0.00 H new ATOM 0 HA ARG A 1 -9.181 -2.170 -0.215 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -6.546 -2.128 1.346 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -7.407 -0.653 0.952 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -9.325 -1.307 2.302 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -8.710 -2.935 2.505 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -6.750 -0.989 3.491 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -8.308 -0.718 4.247 1.00 0.00 H new ATOM 0 HE ARG A 1 -7.998 -3.501 4.359 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -7.221 -4.595 6.058 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -6.047 -3.867 7.158 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -5.961 -0.824 5.526 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -5.354 -1.799 6.869 1.00 0.00 H new ATOM 31 N PRO A 2 -7.996 -0.768 -2.118 1.00 0.00 N ATOM 32 CA PRO A 2 -7.270 -0.105 -3.251 1.00 0.00 C ATOM 33 C PRO A 2 -5.943 0.656 -2.885 1.00 0.00 C ATOM 34 O PRO A 2 -5.010 0.730 -3.685 1.00 0.00 O ATOM 35 CB PRO A 2 -8.380 0.812 -3.799 1.00 0.00 C ATOM 36 CG PRO A 2 -9.186 1.229 -2.566 1.00 0.00 C ATOM 37 CD PRO A 2 -9.201 -0.025 -1.688 1.00 0.00 C ATOM 0 HA PRO A 2 -6.863 -0.823 -3.963 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.961 1.679 -4.310 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -9.005 0.288 -4.522 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.721 2.070 -2.052 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.196 1.539 -2.836 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.159 0.227 -0.628 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -10.108 -0.610 -1.841 1.00 0.00 H new ATOM 45 N LEU A 3 -5.854 1.172 -1.649 1.00 0.00 N ATOM 46 CA LEU A 3 -4.620 1.763 -1.064 1.00 0.00 C ATOM 47 C LEU A 3 -3.586 0.711 -0.506 1.00 0.00 C ATOM 48 O LEU A 3 -2.912 0.953 0.504 1.00 0.00 O ATOM 49 CB LEU A 3 -5.075 2.787 0.026 1.00 0.00 C ATOM 50 CG LEU A 3 -6.095 3.888 -0.397 1.00 0.00 C ATOM 51 CD1 LEU A 3 -7.516 3.549 0.092 1.00 0.00 C ATOM 52 CD2 LEU A 3 -5.709 5.278 0.122 1.00 0.00 C ATOM 0 H LEU A 3 -6.648 1.195 -1.009 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.059 2.257 -1.858 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.510 2.226 0.853 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.185 3.284 0.412 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.076 3.911 -1.487 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.205 4.335 -0.218 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.832 2.599 -0.339 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.518 3.473 1.179 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.453 6.006 -0.201 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.667 5.261 1.211 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.732 5.556 -0.274 1.00 0.00 H new ATOM 64 N ASP A 4 -3.382 -0.412 -1.220 1.00 0.00 N ATOM 65 CA ASP A 4 -2.214 -1.322 -1.018 1.00 0.00 C ATOM 66 C ASP A 4 -0.808 -0.743 -1.464 1.00 0.00 C ATOM 67 O ASP A 4 0.242 -1.291 -1.132 1.00 0.00 O ATOM 68 CB ASP A 4 -2.587 -2.672 -1.708 1.00 0.00 C ATOM 69 CG ASP A 4 -2.167 -3.907 -0.906 1.00 0.00 C ATOM 70 OD1 ASP A 4 -1.404 -4.740 -1.434 1.00 0.00 O ATOM 71 OD2 ASP A 4 -2.593 -4.053 0.266 1.00 0.00 O ATOM 0 H ASP A 4 -4.016 -0.723 -1.956 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.048 -1.459 0.051 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.665 -2.703 -1.869 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.117 -2.710 -2.691 1.00 0.00 H new ATOM 76 N THR A 5 -0.799 0.404 -2.171 1.00 0.00 N ATOM 77 CA THR A 5 0.425 1.116 -2.659 1.00 0.00 C ATOM 78 C THR A 5 0.656 2.560 -2.047 1.00 0.00 C ATOM 79 O THR A 5 1.557 3.285 -2.473 1.00 0.00 O ATOM 80 CB THR A 5 0.514 1.063 -4.236 1.00 0.00 C ATOM 81 OG1 THR A 5 0.067 2.275 -4.834 1.00 0.00 O ATOM 82 CG2 THR A 5 -0.250 -0.055 -4.982 1.00 0.00 C ATOM 0 H THR A 5 -1.661 0.884 -2.432 1.00 0.00 H new ATOM 0 HA THR A 5 1.275 0.560 -2.264 1.00 0.00 H new ATOM 0 HB THR A 5 1.579 0.864 -4.353 1.00 0.00 H new ATOM 0 HG1 THR A 5 0.139 2.205 -5.809 1.00 0.00 H new ATOM 0 HG21 THR A 5 -0.088 0.047 -6.055 1.00 0.00 H new ATOM 0 HG22 THR A 5 0.114 -1.028 -4.651 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.315 0.026 -4.767 1.00 0.00 H new ATOM 90 N VAL A 6 -0.145 2.958 -1.046 1.00 0.00 N ATOM 91 CA VAL A 6 -0.044 4.250 -0.292 1.00 0.00 C ATOM 92 C VAL A 6 0.649 4.030 1.097 1.00 0.00 C ATOM 93 O VAL A 6 1.649 4.677 1.412 1.00 0.00 O ATOM 94 CB VAL A 6 -1.494 4.882 -0.241 1.00 0.00 C ATOM 95 CG1 VAL A 6 -1.864 5.711 1.015 1.00 0.00 C ATOM 96 CG2 VAL A 6 -1.768 5.757 -1.483 1.00 0.00 C ATOM 0 H VAL A 6 -0.915 2.377 -0.715 1.00 0.00 H new ATOM 0 HA VAL A 6 0.604 4.972 -0.789 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.126 3.994 -0.208 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.884 6.084 0.918 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.791 5.081 1.901 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -1.178 6.552 1.111 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.772 6.177 -1.418 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.039 6.566 -1.526 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.687 5.147 -2.383 1.00 0.00 H new ATOM 106 N GLN A 7 0.102 3.129 1.928 1.00 0.00 N ATOM 107 CA GLN A 7 0.723 2.724 3.221 1.00 0.00 C ATOM 108 C GLN A 7 2.007 1.831 3.133 1.00 0.00 C ATOM 109 O GLN A 7 2.858 1.877 4.022 1.00 0.00 O ATOM 110 CB GLN A 7 -0.417 2.066 4.065 1.00 0.00 C ATOM 111 CG GLN A 7 -0.978 2.989 5.177 1.00 0.00 C ATOM 112 CD GLN A 7 -0.046 3.137 6.388 1.00 0.00 C ATOM 113 OE1 GLN A 7 0.497 2.173 6.915 1.00 0.00 O ATOM 114 NE2 GLN A 7 0.161 4.329 6.880 1.00 0.00 N ATOM 0 H GLN A 7 -0.780 2.656 1.733 1.00 0.00 H new ATOM 0 HA GLN A 7 1.128 3.617 3.698 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.230 1.778 3.399 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.038 1.151 4.521 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.170 3.976 4.755 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -1.937 2.595 5.514 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.284 5.141 6.453 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.767 4.448 7.692 1.00 0.00 H new ATOM 123 N ARG A 8 2.122 0.991 2.096 1.00 0.00 N ATOM 124 CA ARG A 8 3.254 0.050 1.914 1.00 0.00 C ATOM 125 C ARG A 8 3.332 -0.397 0.410 1.00 0.00 C ATOM 126 O ARG A 8 2.887 -1.508 0.098 1.00 0.00 O ATOM 127 CB ARG A 8 3.133 -1.137 2.913 1.00 0.00 C ATOM 128 CG ARG A 8 1.812 -1.952 2.823 1.00 0.00 C ATOM 129 CD ARG A 8 2.038 -3.452 2.577 1.00 0.00 C ATOM 130 NE ARG A 8 0.760 -4.198 2.755 1.00 0.00 N ATOM 131 CZ ARG A 8 0.189 -4.464 3.922 1.00 0.00 C ATOM 132 NH1 ARG A 8 -0.920 -5.121 3.917 1.00 0.00 N ATOM 133 NH2 ARG A 8 0.688 -4.074 5.066 1.00 0.00 N ATOM 0 H ARG A 8 1.430 0.939 1.349 1.00 0.00 H new ATOM 0 HA ARG A 8 4.199 0.543 2.144 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.970 -1.815 2.748 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.232 -0.748 3.927 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.250 -1.823 3.748 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.198 -1.548 2.018 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.423 -3.609 1.569 1.00 0.00 H new ATOM 0 HD3 ARG A 8 2.790 -3.833 3.268 1.00 0.00 H new ATOM 0 HE ARG A 8 0.288 -4.530 1.914 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.332 -5.420 3.033 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.386 -5.342 4.797 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.556 -3.539 5.088 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.209 -4.305 5.937 1.00 0.00 H new ATOM 147 N PRO A 9 3.888 0.375 -0.565 1.00 0.00 N ATOM 148 CA PRO A 9 4.025 -0.117 -1.964 1.00 0.00 C ATOM 149 C PRO A 9 5.013 -1.309 -2.136 1.00 0.00 C ATOM 150 O PRO A 9 5.672 -1.772 -1.195 1.00 0.00 O ATOM 151 CB PRO A 9 4.432 1.192 -2.677 1.00 0.00 C ATOM 152 CG PRO A 9 5.228 1.973 -1.631 1.00 0.00 C ATOM 153 CD PRO A 9 4.473 1.712 -0.329 1.00 0.00 C ATOM 0 HA PRO A 9 3.126 -0.577 -2.374 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.034 0.990 -3.563 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.557 1.751 -3.007 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.259 1.626 -1.572 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.263 3.037 -1.867 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.138 1.718 0.535 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.706 2.465 -0.146 1.00 0.00 H new ATOM 161 N LYS A 10 5.179 -1.763 -3.383 1.00 0.00 N ATOM 162 CA LYS A 10 6.287 -2.702 -3.729 1.00 0.00 C ATOM 163 C LYS A 10 7.741 -2.079 -3.808 1.00 0.00 C ATOM 164 O LYS A 10 8.583 -2.528 -4.587 1.00 0.00 O ATOM 165 CB LYS A 10 5.844 -3.478 -5.006 1.00 0.00 C ATOM 166 CG LYS A 10 5.764 -5.010 -4.803 1.00 0.00 C ATOM 167 CD LYS A 10 6.028 -5.770 -6.116 1.00 0.00 C ATOM 168 CE LYS A 10 5.496 -7.220 -6.093 1.00 0.00 C ATOM 169 NZ LYS A 10 4.855 -7.518 -7.405 1.00 0.00 N ATOM 0 H LYS A 10 4.579 -1.509 -4.168 1.00 0.00 H new ATOM 0 HA LYS A 10 6.429 -3.389 -2.894 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.868 -3.111 -5.324 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.544 -3.263 -5.813 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.492 -5.317 -4.052 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.779 -5.276 -4.420 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.562 -5.231 -6.941 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.100 -5.786 -6.311 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.312 -7.918 -5.904 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.776 -7.345 -5.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.493 -8.493 -7.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.068 -6.857 -7.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.556 -7.412 -8.166 1.00 0.00 H new ATOM 183 N GLY A 11 8.039 -1.099 -2.940 1.00 0.00 N ATOM 184 CA GLY A 11 9.421 -0.615 -2.649 1.00 0.00 C ATOM 185 C GLY A 11 9.848 -0.561 -1.154 1.00 0.00 C ATOM 186 O GLY A 11 10.795 0.151 -0.828 1.00 0.00 O ATOM 0 H GLY A 11 7.324 -0.605 -2.406 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.124 -1.257 -3.180 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.525 0.386 -3.068 1.00 0.00 H new ATOM 190 N TYR A 12 9.173 -1.304 -0.261 1.00 0.00 N ATOM 191 CA TYR A 12 9.505 -1.389 1.191 1.00 0.00 C ATOM 192 C TYR A 12 9.714 -2.884 1.605 1.00 0.00 C ATOM 193 O TYR A 12 10.826 -3.346 1.830 1.00 0.00 O ATOM 194 CB TYR A 12 8.401 -0.637 2.010 1.00 0.00 C ATOM 195 CG TYR A 12 8.822 0.736 2.545 1.00 0.00 C ATOM 196 CD1 TYR A 12 8.621 1.892 1.781 1.00 0.00 C ATOM 197 CD2 TYR A 12 9.413 0.842 3.807 1.00 0.00 C ATOM 198 CE1 TYR A 12 9.009 3.133 2.281 1.00 0.00 C ATOM 199 CE2 TYR A 12 9.806 2.083 4.302 1.00 0.00 C ATOM 200 CZ TYR A 12 9.606 3.230 3.531 1.00 0.00 C ATOM 201 OH TYR A 12 10.035 4.446 3.983 1.00 0.00 O ATOM 0 H TYR A 12 8.368 -1.874 -0.520 1.00 0.00 H new ATOM 0 HA TYR A 12 10.449 -0.891 1.412 1.00 0.00 H new ATOM 0 HB2 TYR A 12 7.522 -0.511 1.378 1.00 0.00 H new ATOM 0 HB3 TYR A 12 8.102 -1.263 2.851 1.00 0.00 H new ATOM 0 HD1 TYR A 12 8.165 1.822 0.804 1.00 0.00 H new ATOM 0 HD2 TYR A 12 9.566 -0.045 4.403 1.00 0.00 H new ATOM 0 HE1 TYR A 12 8.845 4.024 1.693 1.00 0.00 H new ATOM 0 HE2 TYR A 12 10.263 2.158 5.278 1.00 0.00 H new ATOM 0 HH TYR A 12 10.429 4.343 4.875 1.00 0.00 H new HETATM 211 N NH2 A 13 8.694 -3.716 1.735 1.00 0.00 N TER 214 NH2 A 13