USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 128 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 7 -5.994 1.814 -1.675 1.00 0.00 N ATOM 105 CA PRO A 7 -4.893 0.902 -1.971 1.00 0.00 C ATOM 106 C PRO A 7 -3.592 1.636 -2.304 1.00 0.00 C ATOM 107 O PRO A 7 -2.514 1.049 -2.229 1.00 0.00 O ATOM 108 CB PRO A 7 -5.389 0.096 -3.176 1.00 0.00 C ATOM 109 CG PRO A 7 -6.443 0.941 -3.786 1.00 0.00 C ATOM 110 CD PRO A 7 -7.086 1.675 -2.656 1.00 0.00 C ATOM 0 HA PRO A 7 -4.648 0.280 -1.110 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.581 -0.100 -3.881 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.786 -0.872 -2.869 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.016 1.635 -4.510 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.172 0.331 -4.320 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.468 2.646 -2.973 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.929 1.120 -2.244 1.00 0.00 H new ATOM 118 N LYS A 8 -3.689 2.923 -2.643 1.00 0.00 N ATOM 119 CA LYS A 8 -2.509 3.713 -2.955 1.00 0.00 C ATOM 120 C LYS A 8 -1.601 3.856 -1.738 1.00 0.00 C ATOM 121 O LYS A 8 -0.390 3.701 -1.846 1.00 0.00 O ATOM 122 CB LYS A 8 -2.867 5.094 -3.544 1.00 0.00 C ATOM 123 CG LYS A 8 -3.669 6.014 -2.623 1.00 0.00 C ATOM 124 CD LYS A 8 -4.008 7.312 -3.327 1.00 0.00 C ATOM 125 CE LYS A 8 -4.853 8.225 -2.457 1.00 0.00 C ATOM 126 NZ LYS A 8 -5.185 9.492 -3.152 1.00 0.00 N1+ ATOM 0 H LYS A 8 -4.570 3.433 -2.707 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.962 3.170 -3.725 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.943 5.602 -3.821 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.435 4.942 -4.462 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.586 5.514 -2.310 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.095 6.223 -1.720 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.087 7.825 -3.605 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.543 7.094 -4.251 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.773 7.712 -2.177 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.317 8.446 -1.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.763 10.090 -2.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.308 9.994 -3.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.718 9.282 -4.020 1.00 0.00 H new ATOM 140 N ILE A 9 -2.189 4.081 -0.561 1.00 0.00 N ATOM 141 CA ILE A 9 -1.381 4.250 0.635 1.00 0.00 C ATOM 142 C ILE A 9 -0.814 2.903 1.049 1.00 0.00 C ATOM 143 O ILE A 9 0.323 2.805 1.501 1.00 0.00 O ATOM 144 CB ILE A 9 -2.146 4.924 1.832 1.00 0.00 C ATOM 145 CG1 ILE A 9 -3.271 4.032 2.385 1.00 0.00 C ATOM 146 CG2 ILE A 9 -2.715 6.271 1.398 1.00 0.00 C ATOM 147 CD1 ILE A 9 -3.967 4.601 3.607 1.00 0.00 C ATOM 0 H ILE A 9 -3.197 4.148 -0.417 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.577 4.940 0.382 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.423 5.071 2.635 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.011 3.870 1.601 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.856 3.056 2.638 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.243 6.729 2.234 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.902 6.924 1.080 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -3.407 6.124 0.569 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.746 3.913 3.935 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.241 4.736 4.409 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.414 5.563 3.356 1.00 0.00 H new ATOM 159 N LEU A 10 -1.599 1.858 0.806 1.00 0.00 N ATOM 160 CA LEU A 10 -1.216 0.500 1.124 1.00 0.00 C ATOM 161 C LEU A 10 -0.056 0.052 0.240 1.00 0.00 C ATOM 162 O LEU A 10 0.869 -0.605 0.704 1.00 0.00 O ATOM 163 CB LEU A 10 -2.412 -0.446 0.965 1.00 0.00 C ATOM 164 CG LEU A 10 -3.642 -0.137 1.834 1.00 0.00 C ATOM 165 CD1 LEU A 10 -4.760 -1.117 1.540 1.00 0.00 C ATOM 166 CD2 LEU A 10 -3.288 -0.172 3.318 1.00 0.00 C ATOM 0 H LEU A 10 -2.523 1.937 0.380 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.889 0.467 2.163 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.720 -0.436 -0.081 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.080 -1.459 1.190 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.982 0.869 1.588 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.622 -0.883 2.164 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.042 -1.043 0.490 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.421 -2.131 1.754 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.176 0.050 3.909 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.916 -1.162 3.580 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.518 0.571 3.526 1.00 0.00 H new ATOM 178 N LYS A 11 -0.103 0.436 -1.021 1.00 0.00 N ATOM 179 CA LYS A 11 0.952 0.122 -1.973 1.00 0.00 C ATOM 180 C LYS A 11 2.238 0.858 -1.603 1.00 0.00 C ATOM 181 O LYS A 11 3.320 0.262 -1.571 1.00 0.00 O ATOM 182 CB LYS A 11 0.509 0.488 -3.406 1.00 0.00 C ATOM 183 CG LYS A 11 1.584 0.312 -4.481 1.00 0.00 C ATOM 184 CD LYS A 11 2.055 -1.131 -4.609 1.00 0.00 C ATOM 185 CE LYS A 11 3.158 -1.244 -5.644 1.00 0.00 C ATOM 186 NZ LYS A 11 3.632 -2.625 -5.814 1.00 0.00 N1+ ATOM 0 H LYS A 11 -0.873 0.975 -1.417 1.00 0.00 H new ATOM 0 HA LYS A 11 1.147 -0.950 -1.937 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.352 -0.125 -3.671 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.176 1.526 -3.413 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.191 0.648 -5.441 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.436 0.949 -4.245 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.416 -1.488 -3.645 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.217 -1.769 -4.892 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.794 -0.868 -6.600 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.994 -0.610 -5.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.385 -2.648 -6.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.005 -2.978 -4.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.842 -3.228 -6.122 1.00 0.00 H new ATOM 200 N ARG A 12 2.114 2.139 -1.288 1.00 0.00 N ATOM 201 CA ARG A 12 3.277 2.940 -0.946 1.00 0.00 C ATOM 202 C ARG A 12 3.971 2.399 0.289 1.00 0.00 C ATOM 203 O ARG A 12 5.167 2.119 0.250 1.00 0.00 O ATOM 204 CB ARG A 12 2.931 4.417 -0.776 1.00 0.00 C ATOM 205 CG ARG A 12 2.388 5.066 -2.038 1.00 0.00 C ATOM 206 CD ARG A 12 2.192 6.553 -1.851 1.00 0.00 C ATOM 207 NE ARG A 12 3.471 7.244 -1.633 1.00 0.00 N ATOM 208 CZ ARG A 12 3.619 8.410 -0.992 1.00 0.00 C ATOM 209 NH1 ARG A 12 2.574 9.019 -0.462 1.00 0.00 N1+ ATOM 210 NH2 ARG A 12 4.818 8.955 -0.888 1.00 0.00 N ATOM 0 H ARG A 12 1.227 2.642 -1.262 1.00 0.00 H new ATOM 0 HA ARG A 12 3.969 2.868 -1.785 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.194 4.519 0.021 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.823 4.956 -0.456 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.076 4.889 -2.865 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.439 4.603 -2.308 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.698 6.969 -2.729 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.533 6.730 -1.001 1.00 0.00 H new ATOM 0 HE ARG A 12 4.313 6.800 -1.999 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.647 8.601 -0.540 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.694 9.907 0.025 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.628 8.487 -1.296 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.934 9.843 -0.400 1.00 0.00 H new ATOM 224 N ILE A 13 3.215 2.170 1.360 1.00 0.00 N ATOM 225 CA ILE A 13 3.806 1.642 2.590 1.00 0.00 C ATOM 226 C ILE A 13 4.386 0.246 2.363 1.00 0.00 C ATOM 227 O ILE A 13 5.348 -0.141 3.006 1.00 0.00 O ATOM 228 CB ILE A 13 2.832 1.637 3.804 1.00 0.00 C ATOM 229 CG1 ILE A 13 1.623 0.724 3.546 1.00 0.00 C ATOM 230 CG2 ILE A 13 2.384 3.060 4.124 1.00 0.00 C ATOM 231 CD1 ILE A 13 0.657 0.622 4.703 1.00 0.00 C ATOM 0 H ILE A 13 2.210 2.338 1.404 1.00 0.00 H new ATOM 0 HA ILE A 13 4.611 2.330 2.849 1.00 0.00 H new ATOM 0 HB ILE A 13 3.364 1.237 4.667 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.086 1.092 2.672 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.984 -0.275 3.301 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.703 3.044 4.975 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.254 3.669 4.367 1.00 0.00 H new ATOM 0 HG23 ILE A 13 1.874 3.484 3.259 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.165 -0.042 4.434 1.00 0.00 H new ATOM 0 HD12 ILE A 13 1.175 0.223 5.575 1.00 0.00 H new ATOM 0 HD13 ILE A 13 0.263 1.611 4.936 1.00 0.00 H new ATOM 243 N LEU A 14 3.822 -0.482 1.406 1.00 0.00 N ATOM 244 CA LEU A 14 4.329 -1.789 1.036 1.00 0.00 C ATOM 245 C LEU A 14 5.678 -1.623 0.372 1.00 0.00 C ATOM 246 O LEU A 14 6.593 -2.400 0.609 1.00 0.00 O ATOM 247 CB LEU A 14 3.366 -2.499 0.077 1.00 0.00 C ATOM 248 CG LEU A 14 3.768 -3.906 -0.381 1.00 0.00 C ATOM 249 CD1 LEU A 14 3.796 -4.877 0.790 1.00 0.00 C ATOM 250 CD2 LEU A 14 2.831 -4.397 -1.467 1.00 0.00 C ATOM 0 H LEU A 14 3.007 -0.182 0.871 1.00 0.00 H new ATOM 0 HA LEU A 14 4.424 -2.398 1.935 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.390 -2.563 0.559 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.244 -1.874 -0.808 1.00 0.00 H new ATOM 0 HG LEU A 14 4.776 -3.854 -0.793 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.084 -5.867 0.435 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.518 -4.533 1.531 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.806 -4.928 1.244 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.130 -5.397 -1.781 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.812 -4.427 -1.082 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.876 -3.720 -2.320 1.00 0.00 H new ATOM 262 N ALA A 15 5.816 -0.553 -0.401 1.00 0.00 N ATOM 263 CA ALA A 15 7.045 -0.296 -1.112 1.00 0.00 C ATOM 264 C ALA A 15 8.118 0.185 -0.149 1.00 0.00 C ATOM 265 O ALA A 15 9.316 0.046 -0.406 1.00 0.00 O ATOM 266 CB ALA A 15 6.818 0.720 -2.224 1.00 0.00 C ATOM 0 H ALA A 15 5.088 0.146 -0.546 1.00 0.00 H new ATOM 0 HA ALA A 15 7.385 -1.225 -1.569 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.756 0.901 -2.749 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.079 0.333 -2.925 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.456 1.654 -1.795 1.00 0.00 H new ATOM 272 N LYS A 16 7.680 0.738 0.952 1.00 0.00 N ATOM 273 CA LYS A 16 8.567 1.253 1.962 1.00 0.00 C ATOM 274 C LYS A 16 9.035 0.129 2.887 1.00 0.00 C ATOM 275 O LYS A 16 10.239 -0.045 3.116 1.00 0.00 O ATOM 276 CB LYS A 16 7.848 2.332 2.780 1.00 0.00 C ATOM 277 CG LYS A 16 8.730 3.045 3.805 1.00 0.00 C ATOM 278 CD LYS A 16 7.930 4.036 4.650 1.00 0.00 C ATOM 279 CE LYS A 16 7.259 5.109 3.798 1.00 0.00 C ATOM 280 NZ LYS A 16 6.468 6.057 4.612 1.00 0.00 N1+ ATOM 0 H LYS A 16 6.690 0.844 1.175 1.00 0.00 H new ATOM 0 HA LYS A 16 9.439 1.688 1.473 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.436 3.074 2.096 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.006 1.875 3.300 1.00 0.00 H new ATOM 0 HG2 LYS A 16 9.199 2.308 4.456 1.00 0.00 H new ATOM 0 HG3 LYS A 16 9.533 3.572 3.290 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.171 3.497 5.217 1.00 0.00 H new ATOM 0 HD3 LYS A 16 8.592 4.511 5.374 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.020 5.657 3.242 1.00 0.00 H new ATOM 0 HE3 LYS A 16 6.609 4.633 3.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.031 6.767 3.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.724 5.540 5.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.092 6.532 5.296 1.00 0.00 H new ATOM 294 N ILE A 17 8.089 -0.632 3.398 1.00 0.00 N ATOM 295 CA ILE A 17 8.368 -1.671 4.373 1.00 0.00 C ATOM 296 C ILE A 17 8.981 -2.923 3.725 1.00 0.00 C ATOM 297 O ILE A 17 10.031 -3.410 4.161 1.00 0.00 O ATOM 298 CB ILE A 17 7.071 -2.063 5.155 1.00 0.00 C ATOM 299 CG1 ILE A 17 6.472 -0.830 5.858 1.00 0.00 C ATOM 300 CG2 ILE A 17 7.361 -3.161 6.179 1.00 0.00 C ATOM 301 CD1 ILE A 17 5.150 -1.090 6.562 1.00 0.00 C ATOM 0 H ILE A 17 7.103 -0.549 3.150 1.00 0.00 H new ATOM 0 HA ILE A 17 9.099 -1.261 5.070 1.00 0.00 H new ATOM 0 HB ILE A 17 6.347 -2.446 4.435 1.00 0.00 H new ATOM 0 HG12 ILE A 17 7.191 -0.458 6.587 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.328 -0.040 5.120 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.443 -3.416 6.709 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.741 -4.045 5.667 1.00 0.00 H new ATOM 0 HG23 ILE A 17 8.105 -2.806 6.892 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.800 -0.170 7.030 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.412 -1.432 5.836 1.00 0.00 H new ATOM 0 HD13 ILE A 17 5.289 -1.855 7.326 1.00 0.00 H new ATOM 313 N PHE A 18 8.374 -3.390 2.663 1.00 0.00 N ATOM 314 CA PHE A 18 8.759 -4.644 2.053 1.00 0.00 C ATOM 315 C PHE A 18 9.842 -4.443 0.996 1.00 0.00 C ATOM 316 O PHE A 18 9.566 -4.045 -0.136 1.00 0.00 O ATOM 317 CB PHE A 18 7.511 -5.340 1.480 1.00 0.00 C ATOM 318 CG PHE A 18 7.745 -6.685 0.854 1.00 0.00 C ATOM 319 CD1 PHE A 18 7.622 -6.859 -0.515 1.00 0.00 C ATOM 320 CD2 PHE A 18 8.079 -7.774 1.633 1.00 0.00 C ATOM 321 CE1 PHE A 18 7.826 -8.093 -1.089 1.00 0.00 C ATOM 322 CE2 PHE A 18 8.286 -9.009 1.064 1.00 0.00 C ATOM 323 CZ PHE A 18 8.159 -9.170 -0.298 1.00 0.00 C ATOM 0 H PHE A 18 7.601 -2.916 2.196 1.00 0.00 H new ATOM 0 HA PHE A 18 9.194 -5.291 2.815 1.00 0.00 H new ATOM 0 HB2 PHE A 18 6.781 -5.455 2.282 1.00 0.00 H new ATOM 0 HB3 PHE A 18 7.063 -4.685 0.733 1.00 0.00 H new ATOM 0 HD1 PHE A 18 7.363 -6.016 -1.139 1.00 0.00 H new ATOM 0 HD2 PHE A 18 8.179 -7.655 2.702 1.00 0.00 H new ATOM 0 HE1 PHE A 18 7.725 -8.216 -2.157 1.00 0.00 H new ATOM 0 HE2 PHE A 18 8.548 -9.853 1.685 1.00 0.00 H new ATOM 0 HZ PHE A 18 8.320 -10.140 -0.745 1.00 0.00 H new