USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 113 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 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 110:sc= -0.573 USER MOD Single : A 19 CYS SG : rot 180:sc= -0.106 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -85:sc= 0.0988 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 -5.712 -3.367 -1.477 1.00 0.00 N ATOM 88 CA VAL A 8 -6.229 -4.721 -1.828 1.00 0.00 C ATOM 89 C VAL A 8 -5.663 -5.751 -0.850 1.00 0.00 C ATOM 90 O VAL A 8 -5.034 -5.410 0.132 1.00 0.00 O ATOM 91 CB VAL A 8 -5.800 -5.077 -3.251 1.00 0.00 C ATOM 92 CG1 VAL A 8 -6.569 -4.210 -4.250 1.00 0.00 C ATOM 93 CG2 VAL A 8 -4.298 -4.823 -3.409 1.00 0.00 C ATOM 0 HA VAL A 8 -7.317 -4.722 -1.767 1.00 0.00 H new ATOM 0 HB VAL A 8 -6.015 -6.128 -3.442 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -6.262 -4.465 -5.264 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -7.639 -4.388 -4.139 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -6.355 -3.158 -4.059 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -3.991 -5.077 -4.424 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.085 -3.771 -3.217 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -3.748 -5.440 -2.699 1.00 0.00 H new ATOM 103 N ALA A 9 -5.881 -7.010 -1.110 1.00 0.00 N ATOM 104 CA ALA A 9 -5.357 -8.061 -0.192 1.00 0.00 C ATOM 105 C ALA A 9 -3.858 -8.249 -0.431 1.00 0.00 C ATOM 106 O ALA A 9 -3.434 -8.632 -1.504 1.00 0.00 O ATOM 107 CB ALA A 9 -6.083 -9.381 -0.461 1.00 0.00 C ATOM 0 H ALA A 9 -6.399 -7.357 -1.917 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.525 -7.755 0.841 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.700 -10.150 0.210 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.152 -9.250 -0.291 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.915 -9.685 -1.494 1.00 0.00 H new ATOM 113 N GLY A 10 -3.051 -7.982 0.561 1.00 0.00 N ATOM 114 CA GLY A 10 -1.580 -8.147 0.389 1.00 0.00 C ATOM 115 C GLY A 10 -0.926 -6.778 0.206 1.00 0.00 C ATOM 116 O GLY A 10 0.222 -6.674 -0.173 1.00 0.00 O ATOM 0 H GLY A 10 -3.347 -7.657 1.481 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.157 -8.650 1.259 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.374 -8.778 -0.476 1.00 0.00 H new ATOM 120 N TYR A 11 -1.649 -5.723 0.472 1.00 0.00 N ATOM 121 CA TYR A 11 -1.064 -4.364 0.315 1.00 0.00 C ATOM 122 C TYR A 11 -1.071 -3.645 1.665 1.00 0.00 C ATOM 123 O TYR A 11 -2.063 -3.066 2.066 1.00 0.00 O ATOM 124 CB TYR A 11 -1.891 -3.566 -0.697 1.00 0.00 C ATOM 125 CG TYR A 11 -1.360 -3.813 -2.088 1.00 0.00 C ATOM 126 CD1 TYR A 11 -1.387 -5.104 -2.628 1.00 0.00 C ATOM 127 CD2 TYR A 11 -0.841 -2.753 -2.839 1.00 0.00 C ATOM 128 CE1 TYR A 11 -0.894 -5.336 -3.919 1.00 0.00 C ATOM 129 CE2 TYR A 11 -0.348 -2.983 -4.129 1.00 0.00 C ATOM 130 CZ TYR A 11 -0.374 -4.273 -4.668 1.00 0.00 C ATOM 131 OH TYR A 11 0.110 -4.499 -5.941 1.00 0.00 O ATOM 0 H TYR A 11 -2.618 -5.745 0.791 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.038 -4.449 -0.043 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.939 -3.860 -0.639 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.845 -2.503 -0.462 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.788 -5.922 -2.049 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.821 -1.756 -2.423 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.915 -6.332 -4.335 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.052 -2.164 -4.708 1.00 0.00 H new ATOM 0 HH TYR A 11 0.433 -3.656 -6.323 1.00 0.00 H new ATOM 141 N MET A 12 0.025 -3.679 2.371 1.00 0.00 N ATOM 142 CA MET A 12 0.082 -3.000 3.698 1.00 0.00 C ATOM 143 C MET A 12 -0.575 -1.621 3.596 1.00 0.00 C ATOM 144 O MET A 12 -0.604 -1.014 2.544 1.00 0.00 O ATOM 145 CB MET A 12 1.542 -2.838 4.126 1.00 0.00 C ATOM 146 CG MET A 12 1.630 -2.818 5.653 1.00 0.00 C ATOM 147 SD MET A 12 2.783 -1.524 6.172 1.00 0.00 S ATOM 148 CE MET A 12 3.297 -2.287 7.730 1.00 0.00 C ATOM 0 H MET A 12 0.885 -4.148 2.087 1.00 0.00 H new ATOM 0 HA MET A 12 -0.449 -3.601 4.436 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.141 -3.657 3.728 1.00 0.00 H new ATOM 0 HB3 MET A 12 1.951 -1.915 3.716 1.00 0.00 H new ATOM 0 HG2 MET A 12 0.645 -2.636 6.083 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.965 -3.788 6.022 1.00 0.00 H new ATOM 0 HE1 MET A 12 4.023 -1.644 8.228 1.00 0.00 H new ATOM 0 HE2 MET A 12 2.428 -2.419 8.374 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.750 -3.258 7.528 1.00 0.00 H new ATOM 158 N ARG A 13 -1.097 -1.124 4.682 1.00 0.00 N ATOM 159 CA ARG A 13 -1.749 0.215 4.649 1.00 0.00 C ATOM 160 C ARG A 13 -0.822 1.246 5.297 1.00 0.00 C ATOM 161 O ARG A 13 0.183 0.907 5.887 1.00 0.00 O ATOM 162 CB ARG A 13 -3.070 0.159 5.421 1.00 0.00 C ATOM 163 CG ARG A 13 -4.220 0.558 4.493 1.00 0.00 C ATOM 164 CD ARG A 13 -4.931 1.786 5.063 1.00 0.00 C ATOM 165 NE ARG A 13 -6.402 1.643 4.865 1.00 0.00 N ATOM 166 CZ ARG A 13 -7.072 2.587 4.266 1.00 0.00 C ATOM 167 NH1 ARG A 13 -6.646 3.073 3.131 1.00 0.00 N ATOM 168 NH2 ARG A 13 -8.170 3.047 4.802 1.00 0.00 N ATOM 0 H ARG A 13 -1.101 -1.587 5.591 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.946 0.500 3.615 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.234 -0.846 5.810 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.031 0.830 6.279 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.838 0.776 3.496 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.923 -0.268 4.392 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.704 1.891 6.124 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.573 2.689 4.569 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.883 0.808 5.198 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.788 2.714 2.712 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.171 3.812 2.663 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.503 2.668 5.689 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.695 3.786 4.334 1.00 0.00 H new ATOM 182 N THR A 14 -1.152 2.503 5.192 1.00 0.00 N ATOM 183 CA THR A 14 -0.286 3.551 5.801 1.00 0.00 C ATOM 184 C THR A 14 -1.151 4.721 6.280 1.00 0.00 C ATOM 185 O THR A 14 -2.232 4.940 5.770 1.00 0.00 O ATOM 186 CB THR A 14 0.717 4.051 4.759 1.00 0.00 C ATOM 187 OG1 THR A 14 0.020 4.471 3.596 1.00 0.00 O ATOM 188 CG2 THR A 14 1.684 2.923 4.398 1.00 0.00 C ATOM 0 H THR A 14 -1.982 2.850 4.712 1.00 0.00 H new ATOM 0 HA THR A 14 0.250 3.128 6.650 1.00 0.00 H new ATOM 0 HB THR A 14 1.279 4.891 5.168 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.071 5.447 3.518 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.398 3.280 3.656 1.00 0.00 H new ATOM 0 HG22 THR A 14 2.219 2.603 5.292 1.00 0.00 H new ATOM 0 HG23 THR A 14 1.125 2.082 3.989 1.00 0.00 H new ATOM 196 N PRO A 15 -0.641 5.440 7.247 1.00 0.00 N ATOM 197 CA PRO A 15 -1.335 6.605 7.824 1.00 0.00 C ATOM 198 C PRO A 15 -1.210 7.813 6.892 1.00 0.00 C ATOM 199 O PRO A 15 -1.969 8.758 6.980 1.00 0.00 O ATOM 200 CB PRO A 15 -0.595 6.849 9.141 1.00 0.00 C ATOM 201 CG PRO A 15 0.802 6.202 8.983 1.00 0.00 C ATOM 202 CD PRO A 15 0.677 5.161 7.855 1.00 0.00 C ATOM 0 HA PRO A 15 -2.403 6.442 7.968 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.508 7.916 9.346 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.135 6.407 9.978 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.552 6.954 8.736 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.118 5.730 9.913 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.481 5.265 7.127 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.729 4.144 8.244 1.00 0.00 H new ATOM 210 N ASP A 16 -0.260 7.787 5.998 1.00 0.00 N ATOM 211 CA ASP A 16 -0.089 8.932 5.059 1.00 0.00 C ATOM 212 C ASP A 16 -1.297 9.007 4.126 1.00 0.00 C ATOM 213 O ASP A 16 -2.024 9.981 4.112 1.00 0.00 O ATOM 214 CB ASP A 16 1.184 8.730 4.232 1.00 0.00 C ATOM 215 CG ASP A 16 2.406 9.110 5.070 1.00 0.00 C ATOM 216 OD1 ASP A 16 2.220 9.518 6.205 1.00 0.00 O ATOM 217 OD2 ASP A 16 3.510 8.988 4.563 1.00 0.00 O ATOM 0 H ASP A 16 0.405 7.023 5.877 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.008 9.859 5.626 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.260 7.691 3.910 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.145 9.341 3.330 1.00 0.00 H new ATOM 222 N GLY A 17 -1.521 7.984 3.347 1.00 0.00 N ATOM 223 CA GLY A 17 -2.684 7.996 2.417 1.00 0.00 C ATOM 224 C GLY A 17 -2.317 7.254 1.130 1.00 0.00 C ATOM 225 O GLY A 17 -2.194 7.844 0.074 1.00 0.00 O ATOM 0 H GLY A 17 -0.948 7.141 3.315 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.545 7.523 2.889 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.970 9.023 2.188 1.00 0.00 H new ATOM 229 N ARG A 18 -2.140 5.962 1.207 1.00 0.00 N ATOM 230 CA ARG A 18 -1.781 5.187 -0.013 1.00 0.00 C ATOM 231 C ARG A 18 -1.661 3.705 0.339 1.00 0.00 C ATOM 232 O ARG A 18 -1.991 3.285 1.430 1.00 0.00 O ATOM 233 CB ARG A 18 -0.444 5.692 -0.560 1.00 0.00 C ATOM 234 CG ARG A 18 0.587 5.728 0.567 1.00 0.00 C ATOM 235 CD ARG A 18 1.958 5.324 0.020 1.00 0.00 C ATOM 236 NE ARG A 18 2.741 6.548 -0.309 1.00 0.00 N ATOM 237 CZ ARG A 18 3.755 6.894 0.435 1.00 0.00 C ATOM 238 NH1 ARG A 18 3.554 7.537 1.553 1.00 0.00 N ATOM 239 NH2 ARG A 18 4.969 6.597 0.061 1.00 0.00 N ATOM 0 H ARG A 18 -2.229 5.412 2.061 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.557 5.317 -0.768 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.098 5.041 -1.363 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.566 6.687 -0.987 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.636 6.728 0.997 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.290 5.051 1.368 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.493 4.724 0.756 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.839 4.705 -0.870 1.00 0.00 H new ATOM 0 HE ARG A 18 2.484 7.116 -1.116 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.604 7.769 1.844 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.347 7.808 2.135 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.125 6.094 -0.813 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.762 6.867 0.642 1.00 0.00 H new ATOM 253 N CYS A 19 -1.187 2.906 -0.579 1.00 0.00 N ATOM 254 CA CYS A 19 -1.046 1.451 -0.299 1.00 0.00 C ATOM 255 C CYS A 19 0.364 0.996 -0.685 1.00 0.00 C ATOM 256 O CYS A 19 0.891 1.374 -1.712 1.00 0.00 O ATOM 257 CB CYS A 19 -2.077 0.671 -1.118 1.00 0.00 C ATOM 258 SG CYS A 19 -3.736 1.279 -0.730 1.00 0.00 S ATOM 0 H CYS A 19 -0.892 3.200 -1.510 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.212 1.265 0.762 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.875 0.787 -2.183 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.006 -0.393 -0.894 1.00 0.00 H new ATOM 0 HG CYS A 19 -4.614 0.619 -1.426 1.00 0.00 H new ATOM 263 N LYS A 20 0.981 0.187 0.134 1.00 0.00 N ATOM 264 CA LYS A 20 2.357 -0.290 -0.188 1.00 0.00 C ATOM 265 C LYS A 20 2.390 -1.820 -0.152 1.00 0.00 C ATOM 266 O LYS A 20 1.470 -2.449 0.334 1.00 0.00 O ATOM 267 CB LYS A 20 3.339 0.263 0.846 1.00 0.00 C ATOM 268 CG LYS A 20 4.162 1.390 0.217 1.00 0.00 C ATOM 269 CD LYS A 20 5.639 1.199 0.565 1.00 0.00 C ATOM 270 CE LYS A 20 6.300 2.564 0.751 1.00 0.00 C ATOM 271 NZ LYS A 20 7.408 2.720 -0.232 1.00 0.00 N ATOM 0 H LYS A 20 0.593 -0.163 1.010 1.00 0.00 H new ATOM 0 HA LYS A 20 2.638 0.056 -1.183 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.797 0.636 1.715 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.998 -0.530 1.198 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.030 1.391 -0.865 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.814 2.356 0.582 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.735 0.609 1.477 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.142 0.645 -0.228 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.565 3.357 0.615 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.685 2.658 1.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.857 3.649 -0.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.114 1.971 -0.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.028 2.649 -1.198 1.00 0.00 H new ATOM 285 N PRO A 21 3.457 -2.372 -0.671 1.00 0.00 N ATOM 286 CA PRO A 21 3.655 -3.831 -0.718 1.00 0.00 C ATOM 287 C PRO A 21 4.098 -4.354 0.651 1.00 0.00 C ATOM 288 O PRO A 21 4.592 -3.615 1.479 1.00 0.00 O ATOM 289 CB PRO A 21 4.766 -4.009 -1.754 1.00 0.00 C ATOM 290 CG PRO A 21 5.523 -2.662 -1.818 1.00 0.00 C ATOM 291 CD PRO A 21 4.565 -1.593 -1.260 1.00 0.00 C ATOM 0 HA PRO A 21 2.748 -4.379 -0.974 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.437 -4.819 -1.468 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.351 -4.268 -2.728 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.440 -2.705 -1.231 1.00 0.00 H new ATOM 0 HG3 PRO A 21 5.811 -2.427 -2.843 1.00 0.00 H new ATOM 0 HD2 PRO A 21 5.055 -0.970 -0.512 1.00 0.00 H new ATOM 0 HD3 PRO A 21 4.210 -0.927 -2.046 1.00 0.00 H new ATOM 299 N THR A 22 3.927 -5.624 0.892 1.00 0.00 N ATOM 300 CA THR A 22 4.341 -6.196 2.206 1.00 0.00 C ATOM 301 C THR A 22 5.725 -6.833 2.066 1.00 0.00 C ATOM 302 O THR A 22 5.920 -7.991 2.376 1.00 0.00 O ATOM 303 CB THR A 22 3.331 -7.264 2.634 1.00 0.00 C ATOM 304 OG1 THR A 22 2.731 -7.835 1.479 1.00 0.00 O ATOM 305 CG2 THR A 22 2.251 -6.626 3.509 1.00 0.00 C ATOM 0 H THR A 22 3.519 -6.291 0.237 1.00 0.00 H new ATOM 0 HA THR A 22 4.376 -5.406 2.956 1.00 0.00 H new ATOM 0 HB THR A 22 3.842 -8.042 3.201 1.00 0.00 H new ATOM 0 HG1 THR A 22 1.975 -7.280 1.195 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.532 -7.387 3.813 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.712 -6.188 4.394 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.738 -5.848 2.944 1.00 0.00 H new