USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 106 hydrogens (0 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 8 HIS :FLIP no HD1:sc= -1.51 F(o=-2.8,f=-1.5) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 49 N ARG A 6 3.489 -2.142 -3.207 1.00 0.00 N ATOM 50 CA ARG A 6 2.152 -1.592 -3.400 1.00 0.00 C ATOM 51 C ARG A 6 1.844 -0.520 -2.361 1.00 0.00 C ATOM 52 O ARG A 6 2.059 -0.720 -1.166 1.00 0.00 O ATOM 53 CB ARG A 6 1.104 -2.705 -3.325 1.00 0.00 C ATOM 54 CG ARG A 6 1.189 -3.700 -4.470 1.00 0.00 C ATOM 55 CD ARG A 6 -0.192 -4.147 -4.926 1.00 0.00 C ATOM 56 NE ARG A 6 -0.236 -5.578 -5.217 1.00 0.00 N ATOM 57 CZ ARG A 6 -0.348 -6.522 -4.285 1.00 0.00 C ATOM 58 NH1 ARG A 6 -0.425 -6.191 -3.002 1.00 0.00 N ATOM 59 NH2 ARG A 6 -0.382 -7.799 -4.637 1.00 0.00 N ATOM 0 HA ARG A 6 2.118 -1.133 -4.388 1.00 0.00 H new ATOM 0 HB2 ARG A 6 1.220 -3.239 -2.382 1.00 0.00 H new ATOM 0 HB3 ARG A 6 0.110 -2.257 -3.317 1.00 0.00 H new ATOM 0 HG2 ARG A 6 1.721 -3.248 -5.307 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.768 -4.568 -4.156 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.923 -3.912 -4.152 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.479 -3.587 -5.816 1.00 0.00 H new ATOM 0 HE ARG A 6 -0.177 -5.871 -6.192 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -0.398 -5.209 -2.726 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.511 -6.918 -2.292 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.322 -8.058 -5.622 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.468 -8.523 -3.923 1.00 0.00 H new ATOM 73 N ILE A 7 1.335 0.617 -2.825 1.00 0.00 N ATOM 74 CA ILE A 7 0.993 1.720 -1.935 1.00 0.00 C ATOM 75 C ILE A 7 -0.305 2.392 -2.370 1.00 0.00 C ATOM 76 O ILE A 7 -0.361 3.038 -3.415 1.00 0.00 O ATOM 77 CB ILE A 7 2.112 2.778 -1.892 1.00 0.00 C ATOM 78 CG1 ILE A 7 3.472 2.109 -1.681 1.00 0.00 C ATOM 79 CG2 ILE A 7 1.837 3.794 -0.793 1.00 0.00 C ATOM 80 CD1 ILE A 7 4.251 1.911 -2.964 1.00 0.00 C ATOM 0 H ILE A 7 1.151 0.798 -3.812 1.00 0.00 H new ATOM 0 HA ILE A 7 0.867 1.294 -0.939 1.00 0.00 H new ATOM 0 HB ILE A 7 2.133 3.302 -2.848 1.00 0.00 H new ATOM 0 HG12 ILE A 7 4.064 2.715 -0.995 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.322 1.141 -1.203 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.636 4.535 -0.775 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.886 4.290 -0.986 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.792 3.285 0.170 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.204 1.432 -2.741 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.678 1.280 -3.644 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.432 2.878 -3.433 1.00 0.00 H new ATOM 92 N HIS A 8 -1.346 2.236 -1.558 1.00 0.00 N ATOM 93 CA HIS A 8 -2.646 2.830 -1.855 1.00 0.00 C ATOM 94 C HIS A 8 -3.361 3.230 -0.569 1.00 0.00 C ATOM 95 O HIS A 8 -3.526 2.417 0.340 1.00 0.00 O ATOM 96 CB HIS A 8 -3.518 1.852 -2.650 1.00 0.00 C ATOM 97 CG HIS A 8 -2.748 0.992 -3.605 1.00 0.00 C ATOM 98 ND1 HIS A 8 -2.028 1.314 -4.706 1.00 0.00 N flip ATOM 99 CD2 HIS A 8 -2.661 -0.380 -3.482 1.00 0.00 C flip ATOM 100 CE1 HIS A 8 -1.526 0.145 -5.221 1.00 0.00 C flip ATOM 101 NE2 HIS A 8 -1.921 -0.862 -4.464 1.00 0.00 N flip ATOM 0 H HIS A 8 -1.315 1.703 -0.689 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.478 3.723 -2.457 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -4.057 1.211 -1.952 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -4.266 2.417 -3.207 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -3.126 -0.968 -2.704 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -0.908 0.062 -6.103 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -1.693 -1.845 -4.612 1.00 0.00 H new ATOM 110 N ILE A 9 -3.782 4.489 -0.497 1.00 0.00 N ATOM 111 CA ILE A 9 -4.476 4.994 0.680 1.00 0.00 C ATOM 112 C ILE A 9 -5.796 5.656 0.301 1.00 0.00 C ATOM 113 O ILE A 9 -5.816 6.680 -0.381 1.00 0.00 O ATOM 114 CB ILE A 9 -3.610 6.007 1.454 1.00 0.00 C ATOM 115 CG1 ILE A 9 -2.215 5.430 1.700 1.00 0.00 C ATOM 116 CG2 ILE A 9 -4.277 6.382 2.769 1.00 0.00 C ATOM 117 CD1 ILE A 9 -2.206 4.241 2.637 1.00 0.00 C ATOM 0 H ILE A 9 -3.654 5.177 -1.240 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.675 4.134 1.320 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.509 6.911 0.854 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.781 5.133 0.745 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.576 6.211 2.112 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.652 7.098 3.303 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.251 6.829 2.569 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.407 5.488 3.379 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.183 3.886 2.764 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.610 4.538 3.605 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.818 3.443 2.218 1.00 0.00 H new ATOM 129 N GLY A 10 -6.897 5.065 0.753 1.00 0.00 N ATOM 130 CA GLY A 10 -8.210 5.607 0.456 1.00 0.00 C ATOM 131 C GLY A 10 -9.014 5.885 1.713 1.00 0.00 C ATOM 132 O GLY A 10 -8.445 6.237 2.747 1.00 0.00 O ATOM 0 H GLY A 10 -6.903 4.218 1.321 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.100 6.530 -0.114 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.756 4.906 -0.175 1.00 0.00 H new ATOM 136 N PRO A 11 -10.347 5.730 1.660 1.00 0.00 N ATOM 137 CA PRO A 11 -11.210 5.967 2.817 1.00 0.00 C ATOM 138 C PRO A 11 -11.099 4.847 3.843 1.00 0.00 C ATOM 139 O PRO A 11 -12.054 4.105 4.076 1.00 0.00 O ATOM 140 CB PRO A 11 -12.612 6.013 2.209 1.00 0.00 C ATOM 141 CG PRO A 11 -12.527 5.179 0.977 1.00 0.00 C ATOM 142 CD PRO A 11 -11.113 5.306 0.472 1.00 0.00 C ATOM 0 HA PRO A 11 -10.944 6.876 3.357 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -13.355 5.619 2.902 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -12.906 7.036 1.973 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -12.769 4.139 1.195 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -13.239 5.522 0.227 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -10.744 4.360 0.076 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -11.040 6.038 -0.332 1.00 0.00 H new ATOM 150 N GLY A 12 -9.920 4.721 4.440 1.00 0.00 N ATOM 151 CA GLY A 12 -9.691 3.679 5.420 1.00 0.00 C ATOM 152 C GLY A 12 -9.165 2.408 4.782 1.00 0.00 C ATOM 153 O GLY A 12 -9.281 1.323 5.350 1.00 0.00 O ATOM 0 H GLY A 12 -9.117 5.324 4.262 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.979 4.032 6.166 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.622 3.463 5.945 1.00 0.00 H new ATOM 157 N ARG A 13 -8.586 2.547 3.591 1.00 0.00 N ATOM 158 CA ARG A 13 -8.041 1.406 2.862 1.00 0.00 C ATOM 159 C ARG A 13 -6.522 1.510 2.756 1.00 0.00 C ATOM 160 O ARG A 13 -5.992 1.995 1.756 1.00 0.00 O ATOM 161 CB ARG A 13 -8.659 1.307 1.458 1.00 0.00 C ATOM 162 CG ARG A 13 -9.685 2.389 1.148 1.00 0.00 C ATOM 163 CD ARG A 13 -10.951 2.211 1.969 1.00 0.00 C ATOM 164 NE ARG A 13 -11.922 1.345 1.303 1.00 0.00 N ATOM 165 CZ ARG A 13 -11.990 0.026 1.480 1.00 0.00 C ATOM 166 NH1 ARG A 13 -11.144 -0.590 2.296 1.00 0.00 N ATOM 167 NH2 ARG A 13 -12.910 -0.680 0.835 1.00 0.00 N ATOM 0 H ARG A 13 -8.483 3.441 3.110 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.294 0.503 3.418 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.860 1.357 0.718 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -9.133 0.331 1.350 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.254 3.369 1.351 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.932 2.363 0.087 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.696 1.788 2.941 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.402 3.186 2.154 1.00 0.00 H new ATOM 0 HE ARG A 13 -12.589 1.777 0.663 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -10.434 -0.053 2.794 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -11.204 -1.600 2.425 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.563 -0.213 0.206 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -12.964 -1.690 0.969 1.00 0.00 H new ATOM 181 N ALA A 14 -5.826 1.054 3.792 1.00 0.00 N ATOM 182 CA ALA A 14 -4.369 1.097 3.810 1.00 0.00 C ATOM 183 C ALA A 14 -3.775 -0.017 2.955 1.00 0.00 C ATOM 184 O ALA A 14 -4.153 -1.182 3.084 1.00 0.00 O ATOM 185 CB ALA A 14 -3.855 0.999 5.238 1.00 0.00 C ATOM 0 H ALA A 14 -6.247 0.651 4.629 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.054 2.051 3.387 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.766 1.032 5.236 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.242 1.834 5.822 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.188 0.061 5.681 1.00 0.00 H new ATOM 191 N PHE A 15 -2.842 0.349 2.082 1.00 0.00 N ATOM 192 CA PHE A 15 -2.193 -0.619 1.205 1.00 0.00 C ATOM 193 C PHE A 15 -0.716 -0.284 1.026 1.00 0.00 C ATOM 194 O PHE A 15 -0.156 -0.458 -0.056 1.00 0.00 O ATOM 195 CB PHE A 15 -2.889 -0.652 -0.156 1.00 0.00 C ATOM 196 CG PHE A 15 -4.265 -1.254 -0.113 1.00 0.00 C ATOM 197 CD1 PHE A 15 -4.434 -2.610 0.119 1.00 0.00 C ATOM 198 CD2 PHE A 15 -5.388 -0.466 -0.305 1.00 0.00 C ATOM 199 CE1 PHE A 15 -5.698 -3.167 0.160 1.00 0.00 C ATOM 200 CE2 PHE A 15 -6.654 -1.017 -0.266 1.00 0.00 C ATOM 201 CZ PHE A 15 -6.809 -2.369 -0.033 1.00 0.00 C ATOM 0 H PHE A 15 -2.518 1.309 1.963 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.271 -1.602 1.669 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.958 0.364 -0.544 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.275 -1.219 -0.855 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.568 -3.238 0.269 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.272 0.592 -0.487 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.817 -4.225 0.343 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -7.521 -0.391 -0.418 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.798 -2.802 -0.002 1.00 0.00 H new ATOM 211 N TYR A 16 -0.093 0.198 2.096 1.00 0.00 N ATOM 212 CA TYR A 16 1.319 0.560 2.061 1.00 0.00 C ATOM 213 C TYR A 16 2.193 -0.632 2.440 1.00 0.00 C ATOM 214 O TYR A 16 2.160 -1.100 3.578 1.00 0.00 O ATOM 215 CB TYR A 16 1.587 1.728 3.012 1.00 0.00 C ATOM 216 CG TYR A 16 3.000 2.259 2.941 1.00 0.00 C ATOM 217 CD1 TYR A 16 4.026 1.650 3.653 1.00 0.00 C ATOM 218 CD2 TYR A 16 3.308 3.370 2.166 1.00 0.00 C ATOM 219 CE1 TYR A 16 5.320 2.134 3.593 1.00 0.00 C ATOM 220 CE2 TYR A 16 4.598 3.859 2.100 1.00 0.00 C ATOM 221 CZ TYR A 16 5.600 3.238 2.815 1.00 0.00 C ATOM 222 OH TYR A 16 6.886 3.723 2.754 1.00 0.00 O ATOM 0 H TYR A 16 -0.544 0.347 2.999 1.00 0.00 H new ATOM 0 HA TYR A 16 1.570 0.862 1.044 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.893 2.537 2.784 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.380 1.408 4.033 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.810 0.785 4.263 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.525 3.860 1.606 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.107 1.650 4.152 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.821 4.723 1.492 1.00 0.00 H new ATOM 0 HH TYR A 16 6.914 4.503 2.162 1.00 0.00 H new ATOM 232 N THR A 17 2.970 -1.121 1.479 1.00 0.00 N ATOM 233 CA THR A 17 3.847 -2.262 1.714 1.00 0.00 C ATOM 234 C THR A 17 5.120 -2.156 0.880 1.00 0.00 C ATOM 235 O THR A 17 5.095 -2.348 -0.337 1.00 0.00 O ATOM 236 CB THR A 17 3.119 -3.566 1.388 1.00 0.00 C ATOM 237 OG1 THR A 17 3.977 -4.678 1.572 1.00 0.00 O ATOM 238 CG2 THR A 17 2.596 -3.620 -0.031 1.00 0.00 C ATOM 0 H THR A 17 3.010 -0.746 0.531 1.00 0.00 H new ATOM 0 HA THR A 17 4.125 -2.261 2.768 1.00 0.00 H new ATOM 0 HB THR A 17 2.271 -3.603 2.072 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.493 -5.503 1.360 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.090 -4.571 -0.196 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.893 -2.803 -0.191 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.428 -3.525 -0.729 1.00 0.00 H new ATOM 246 N THR A 18 6.231 -1.851 1.544 1.00 0.00 N ATOM 247 CA THR A 18 7.517 -1.721 0.870 1.00 0.00 C ATOM 248 C THR A 18 8.426 -2.901 1.201 1.00 0.00 C ATOM 249 O THR A 18 8.727 -3.725 0.339 1.00 0.00 O ATOM 250 CB THR A 18 8.193 -0.408 1.269 1.00 0.00 C ATOM 251 OG1 THR A 18 8.545 -0.423 2.642 1.00 0.00 O ATOM 252 CG2 THR A 18 7.326 0.808 1.030 1.00 0.00 C ATOM 0 H THR A 18 6.266 -1.689 2.550 1.00 0.00 H new ATOM 0 HA THR A 18 7.339 -1.716 -0.205 1.00 0.00 H new ATOM 0 HB THR A 18 9.077 -0.333 0.635 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.978 0.424 2.878 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.865 1.705 1.334 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.078 0.875 -0.029 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.409 0.721 1.613 1.00 0.00 H new