USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 117 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 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 152:sc=-0.00401 (180deg=-0.249) USER MOD Single : A 14 THR OG1 : rot -97:sc= 0.52 USER MOD Single : A 20 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0393) USER MOD Single : A 22 THR OG1 : rot 167:sc= 0.909 USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 -2.825 -2.616 14.316 1.00 0.00 N ATOM 79 CA CYS A 7 -3.733 -1.482 14.264 1.00 0.00 C ATOM 80 C CYS A 7 -4.945 -1.796 15.144 1.00 0.00 C ATOM 81 O CYS A 7 -5.054 -2.895 15.687 1.00 0.00 O ATOM 82 CB CYS A 7 -4.142 -1.149 12.828 1.00 0.00 C ATOM 83 SG CYS A 7 -2.783 -0.532 11.767 1.00 0.00 S ATOM 0 HA CYS A 7 -3.230 -0.593 14.644 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.566 -2.042 12.369 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.933 -0.399 12.855 1.00 0.00 H new ATOM 88 N LEU A 8 -5.825 -0.812 15.257 1.00 0.00 N ATOM 89 CA LEU A 8 -7.024 -0.971 16.062 1.00 0.00 C ATOM 90 C LEU A 8 -8.094 -1.689 15.237 1.00 0.00 C ATOM 91 O LEU A 8 -8.614 -2.723 15.654 1.00 0.00 O ATOM 92 CB LEU A 8 -7.479 0.381 16.616 1.00 0.00 C ATOM 93 CG LEU A 8 -8.825 0.388 17.344 1.00 0.00 C ATOM 94 CD1 LEU A 8 -8.796 -0.540 18.559 1.00 0.00 C ATOM 95 CD2 LEU A 8 -9.238 1.813 17.720 1.00 0.00 C ATOM 0 H LEU A 8 -5.732 0.098 14.805 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.820 -1.594 16.933 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.715 0.746 17.303 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.531 1.091 15.790 1.00 0.00 H new ATOM 0 HG LEU A 8 -9.584 0.002 16.663 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.765 -0.516 19.058 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.580 -1.558 18.234 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.023 -0.208 19.252 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.198 1.789 18.236 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -8.484 2.249 18.375 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.326 2.417 16.817 1.00 0.00 H new ATOM 107 N ALA A 9 -8.394 -1.112 14.083 1.00 0.00 N ATOM 108 CA ALA A 9 -9.393 -1.684 13.197 1.00 0.00 C ATOM 109 C ALA A 9 -9.845 -0.623 12.191 1.00 0.00 C ATOM 110 O ALA A 9 -10.631 0.261 12.528 1.00 0.00 O ATOM 111 CB ALA A 9 -10.555 -2.235 14.025 1.00 0.00 C ATOM 0 H ALA A 9 -7.962 -0.254 13.741 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.973 -2.516 12.632 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.304 -2.664 13.360 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.186 -3.006 14.702 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -11.004 -1.428 14.604 1.00 0.00 H new ATOM 117 N GLY A 10 -9.328 -0.746 10.977 1.00 0.00 N ATOM 118 CA GLY A 10 -9.668 0.192 9.921 1.00 0.00 C ATOM 119 C GLY A 10 -8.441 0.992 9.481 1.00 0.00 C ATOM 120 O GLY A 10 -8.248 1.236 8.290 1.00 0.00 O ATOM 0 H GLY A 10 -8.676 -1.481 10.702 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.079 -0.349 9.068 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.444 0.873 10.271 1.00 0.00 H new ATOM 124 N TYR A 11 -7.641 1.376 10.465 1.00 0.00 N ATOM 125 CA TYR A 11 -6.437 2.143 10.194 1.00 0.00 C ATOM 126 C TYR A 11 -5.538 1.416 9.192 1.00 0.00 C ATOM 127 O TYR A 11 -5.639 0.201 9.028 1.00 0.00 O ATOM 128 CB TYR A 11 -5.701 2.259 11.530 1.00 0.00 C ATOM 129 CG TYR A 11 -6.417 3.135 12.560 1.00 0.00 C ATOM 130 CD1 TYR A 11 -6.428 4.507 12.412 1.00 0.00 C ATOM 131 CD2 TYR A 11 -7.054 2.553 13.638 1.00 0.00 C ATOM 132 CE1 TYR A 11 -7.102 5.331 13.381 1.00 0.00 C ATOM 133 CE2 TYR A 11 -7.727 3.377 14.608 1.00 0.00 C ATOM 134 CZ TYR A 11 -7.718 4.727 14.432 1.00 0.00 C ATOM 135 OH TYR A 11 -8.354 5.504 15.347 1.00 0.00 O ATOM 0 H TYR A 11 -7.803 1.170 11.451 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.689 3.115 9.770 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.567 1.261 11.947 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.706 2.666 11.351 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.931 4.963 11.569 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.047 1.479 13.754 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.118 6.406 13.275 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -8.228 2.934 15.456 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.749 4.936 16.041 1.00 0.00 H new ATOM 145 N MET A 12 -4.677 2.190 8.547 1.00 0.00 N ATOM 146 CA MET A 12 -3.759 1.635 7.566 1.00 0.00 C ATOM 147 C MET A 12 -2.315 1.705 8.064 1.00 0.00 C ATOM 148 O MET A 12 -2.017 2.429 9.013 1.00 0.00 O ATOM 149 CB MET A 12 -3.886 2.410 6.254 1.00 0.00 C ATOM 150 CG MET A 12 -3.714 3.913 6.486 1.00 0.00 C ATOM 151 SD MET A 12 -2.547 4.583 5.313 1.00 0.00 S ATOM 152 CE MET A 12 -3.114 6.274 5.242 1.00 0.00 C ATOM 0 H MET A 12 -4.596 3.197 8.685 1.00 0.00 H new ATOM 0 HA MET A 12 -4.016 0.588 7.406 1.00 0.00 H new ATOM 0 HB2 MET A 12 -3.135 2.059 5.546 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.861 2.217 5.806 1.00 0.00 H new ATOM 0 HG2 MET A 12 -4.675 4.417 6.384 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.365 4.095 7.503 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.279 6.928 4.990 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.889 6.366 4.481 1.00 0.00 H new ATOM 0 HE3 MET A 12 -3.521 6.562 6.211 1.00 0.00 H new ATOM 162 N ARG A 13 -1.457 0.943 7.402 1.00 0.00 N ATOM 163 CA ARG A 13 -0.051 0.910 7.766 1.00 0.00 C ATOM 164 C ARG A 13 0.780 1.693 6.747 1.00 0.00 C ATOM 165 O ARG A 13 0.980 1.237 5.623 1.00 0.00 O ATOM 166 CB ARG A 13 0.466 -0.529 7.837 1.00 0.00 C ATOM 167 CG ARG A 13 -0.261 -1.319 8.927 1.00 0.00 C ATOM 168 CD ARG A 13 0.562 -1.360 10.216 1.00 0.00 C ATOM 169 NE ARG A 13 0.416 -2.680 10.868 1.00 0.00 N ATOM 170 CZ ARG A 13 1.326 -3.215 11.693 1.00 0.00 C ATOM 171 NH1 ARG A 13 2.453 -2.546 11.972 1.00 0.00 N ATOM 172 NH2 ARG A 13 1.110 -4.419 12.240 1.00 0.00 N ATOM 0 H ARG A 13 -1.708 0.344 6.616 1.00 0.00 H new ATOM 0 HA ARG A 13 0.047 1.369 8.750 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.325 -1.018 6.873 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.537 -0.525 8.039 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.231 -0.864 9.125 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.450 -2.335 8.580 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.612 -1.169 9.993 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.232 -0.572 10.893 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.430 -3.216 10.677 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.618 -1.629 11.556 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.146 -2.953 12.600 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.252 -4.929 12.028 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.803 -4.826 12.868 1.00 0.00 H new ATOM 186 N THR A 14 1.241 2.858 7.177 1.00 0.00 N ATOM 187 CA THR A 14 2.045 3.709 6.317 1.00 0.00 C ATOM 188 C THR A 14 3.385 3.037 6.005 1.00 0.00 C ATOM 189 O THR A 14 3.568 1.853 6.281 1.00 0.00 O ATOM 190 CB THR A 14 2.193 5.070 6.999 1.00 0.00 C ATOM 191 OG1 THR A 14 2.437 4.747 8.366 1.00 0.00 O ATOM 192 CG2 THR A 14 0.880 5.854 7.031 1.00 0.00 C ATOM 0 H THR A 14 1.073 3.233 8.111 1.00 0.00 H new ATOM 0 HA THR A 14 1.561 3.865 5.353 1.00 0.00 H new ATOM 0 HB THR A 14 2.953 5.655 6.481 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.599 4.806 8.871 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.040 6.812 7.526 1.00 0.00 H new ATOM 0 HG22 THR A 14 0.534 6.025 6.012 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.129 5.284 7.578 1.00 0.00 H new ATOM 200 N ALA A 15 4.286 3.823 5.436 1.00 0.00 N ATOM 201 CA ALA A 15 5.604 3.320 5.084 1.00 0.00 C ATOM 202 C ALA A 15 6.528 3.430 6.299 1.00 0.00 C ATOM 203 O ALA A 15 7.731 3.202 6.190 1.00 0.00 O ATOM 204 CB ALA A 15 6.137 4.088 3.874 1.00 0.00 C ATOM 0 H ALA A 15 4.130 4.805 5.209 1.00 0.00 H new ATOM 0 HA ALA A 15 5.552 2.268 4.804 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.125 3.711 3.610 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.460 3.953 3.030 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.206 5.148 4.118 1.00 0.00 H new ATOM 210 N ASP A 16 5.929 3.780 7.428 1.00 0.00 N ATOM 211 CA ASP A 16 6.684 3.923 8.661 1.00 0.00 C ATOM 212 C ASP A 16 6.236 2.850 9.656 1.00 0.00 C ATOM 213 O ASP A 16 6.962 2.526 10.594 1.00 0.00 O ATOM 214 CB ASP A 16 6.439 5.291 9.301 1.00 0.00 C ATOM 215 CG ASP A 16 7.626 6.255 9.239 1.00 0.00 C ATOM 216 OD1 ASP A 16 7.939 6.698 8.112 1.00 0.00 O ATOM 217 OD2 ASP A 16 8.193 6.528 10.319 1.00 0.00 O ATOM 0 H ASP A 16 4.930 3.969 7.515 1.00 0.00 H new ATOM 0 HA ASP A 16 7.742 3.820 8.422 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.585 5.758 8.810 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.164 5.143 10.345 1.00 0.00 H new ATOM 222 N GLY A 17 5.042 2.328 9.416 1.00 0.00 N ATOM 223 CA GLY A 17 4.489 1.298 10.278 1.00 0.00 C ATOM 224 C GLY A 17 3.489 1.893 11.272 1.00 0.00 C ATOM 225 O GLY A 17 2.904 1.171 12.078 1.00 0.00 O ATOM 0 H GLY A 17 4.442 2.599 8.637 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.996 0.538 9.672 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.294 0.801 10.820 1.00 0.00 H new ATOM 229 N ARG A 18 3.324 3.205 11.182 1.00 0.00 N ATOM 230 CA ARG A 18 2.405 3.905 12.063 1.00 0.00 C ATOM 231 C ARG A 18 0.968 3.758 11.557 1.00 0.00 C ATOM 232 O ARG A 18 0.615 4.307 10.514 1.00 0.00 O ATOM 233 CB ARG A 18 2.756 5.391 12.156 1.00 0.00 C ATOM 234 CG ARG A 18 4.250 5.586 12.423 1.00 0.00 C ATOM 235 CD ARG A 18 4.573 5.382 13.904 1.00 0.00 C ATOM 236 NE ARG A 18 6.040 5.333 14.100 1.00 0.00 N ATOM 237 CZ ARG A 18 6.636 4.802 15.176 1.00 0.00 C ATOM 238 NH1 ARG A 18 5.897 4.271 16.159 1.00 0.00 N ATOM 239 NH2 ARG A 18 7.973 4.802 15.268 1.00 0.00 N ATOM 0 H ARG A 18 3.811 3.801 10.513 1.00 0.00 H new ATOM 0 HA ARG A 18 2.492 3.460 13.054 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.480 5.892 11.228 1.00 0.00 H new ATOM 0 HB3 ARG A 18 2.177 5.856 12.954 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.825 4.883 11.821 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.550 6.588 12.116 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.146 6.194 14.493 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.119 4.457 14.260 1.00 0.00 H new ATOM 0 HE ARG A 18 6.634 5.728 13.371 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.879 4.271 16.089 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.352 3.867 16.978 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.536 5.206 14.519 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.428 4.398 16.087 1.00 0.00 H new ATOM 253 N CYS A 19 0.180 3.015 12.320 1.00 0.00 N ATOM 254 CA CYS A 19 -1.210 2.789 11.962 1.00 0.00 C ATOM 255 C CYS A 19 -1.896 4.148 11.816 1.00 0.00 C ATOM 256 O CYS A 19 -2.176 4.816 12.811 1.00 0.00 O ATOM 257 CB CYS A 19 -1.919 1.898 12.984 1.00 0.00 C ATOM 258 SG CYS A 19 -1.294 0.180 13.069 1.00 0.00 S ATOM 0 H CYS A 19 0.477 2.562 13.184 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.262 2.254 11.014 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.824 2.353 13.970 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.982 1.871 12.746 1.00 0.00 H new ATOM 263 N LYS A 20 -2.148 4.518 10.569 1.00 0.00 N ATOM 264 CA LYS A 20 -2.796 5.786 10.281 1.00 0.00 C ATOM 265 C LYS A 20 -4.264 5.536 9.928 1.00 0.00 C ATOM 266 O LYS A 20 -4.675 4.391 9.746 1.00 0.00 O ATOM 267 CB LYS A 20 -2.026 6.549 9.201 1.00 0.00 C ATOM 268 CG LYS A 20 -1.424 7.838 9.763 1.00 0.00 C ATOM 269 CD LYS A 20 -0.104 7.557 10.484 1.00 0.00 C ATOM 270 CE LYS A 20 0.523 8.852 11.005 1.00 0.00 C ATOM 271 NZ LYS A 20 1.542 8.556 12.036 1.00 0.00 N ATOM 0 H LYS A 20 -1.915 3.962 9.746 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.784 6.428 11.162 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.233 5.918 8.800 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.694 6.786 8.373 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.256 8.549 8.954 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.128 8.302 10.454 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.278 6.873 11.315 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.588 7.062 9.803 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.980 9.399 10.180 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.251 9.495 11.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.909 9.447 12.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.112 7.994 12.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.323 8.018 11.608 1.00 0.00 H new ATOM 285 N PRO A 21 -5.033 6.654 9.841 1.00 0.00 N ATOM 286 CA PRO A 21 -6.446 6.567 9.515 1.00 0.00 C ATOM 287 C PRO A 21 -6.648 6.271 8.027 1.00 0.00 C ATOM 288 O PRO A 21 -5.872 6.727 7.189 1.00 0.00 O ATOM 289 CB PRO A 21 -7.031 7.905 9.939 1.00 0.00 C ATOM 290 CG PRO A 21 -5.852 8.858 10.055 1.00 0.00 C ATOM 291 CD PRO A 21 -4.579 8.026 10.050 1.00 0.00 C ATOM 0 HA PRO A 21 -6.947 5.747 10.030 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.753 8.265 9.207 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.557 7.817 10.889 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -5.849 9.565 9.225 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -5.922 9.443 10.972 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.901 8.344 9.258 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -4.038 8.125 10.991 1.00 0.00 H new ATOM 299 N THR A 22 -7.694 5.508 7.745 1.00 0.00 N ATOM 300 CA THR A 22 -8.008 5.146 6.374 1.00 0.00 C ATOM 301 C THR A 22 -9.167 5.995 5.849 1.00 0.00 C ATOM 302 O THR A 22 -9.678 5.749 4.758 1.00 0.00 O ATOM 303 CB THR A 22 -8.289 3.643 6.335 1.00 0.00 C ATOM 304 OG1 THR A 22 -7.244 3.073 7.119 1.00 0.00 O ATOM 305 CG2 THR A 22 -8.078 3.043 4.943 1.00 0.00 C ATOM 0 H THR A 22 -8.335 5.131 8.443 1.00 0.00 H new ATOM 0 HA THR A 22 -7.169 5.352 5.709 1.00 0.00 H new ATOM 0 HB THR A 22 -9.313 3.458 6.659 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.463 2.141 7.328 1.00 0.00 H new ATOM 0 HG21 THR A 22 -8.291 1.974 4.971 1.00 0.00 H new ATOM 0 HG22 THR A 22 -8.748 3.528 4.233 1.00 0.00 H new ATOM 0 HG23 THR A 22 -7.045 3.199 4.632 1.00 0.00 H new