USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 36 N LYS A 3 2.053 2.771 -4.269 1.00 3.12 N ATOM 37 CA LYS A 3 0.927 2.822 -5.193 1.00 72.11 C ATOM 38 C LYS A 3 -0.392 2.942 -4.437 1.00 35.40 C ATOM 39 O LYS A 3 -1.373 3.473 -4.960 1.00 25.52 O ATOM 40 CB LYS A 3 0.909 1.573 -6.077 1.00 31.53 C ATOM 41 CG LYS A 3 0.486 1.847 -7.510 1.00 24.14 C ATOM 42 CD LYS A 3 1.215 0.942 -8.489 1.00 20.11 C ATOM 43 CE LYS A 3 1.957 1.746 -9.545 1.00 41.41 C ATOM 44 NZ LYS A 3 2.492 0.878 -10.630 1.00 74.40 N ATOM 0 HA LYS A 3 1.046 3.704 -5.823 1.00 72.11 H new ATOM 0 HB2 LYS A 3 1.903 1.126 -6.080 1.00 31.53 H new ATOM 0 HB3 LYS A 3 0.231 0.839 -5.641 1.00 31.53 H new ATOM 0 HG2 LYS A 3 -0.589 1.699 -7.608 1.00 24.14 H new ATOM 0 HG3 LYS A 3 0.688 2.889 -7.757 1.00 24.14 H new ATOM 0 HD2 LYS A 3 1.921 0.312 -7.947 1.00 20.11 H new ATOM 0 HD3 LYS A 3 0.500 0.277 -8.973 1.00 20.11 H new ATOM 0 HE2 LYS A 3 1.285 2.490 -9.973 1.00 41.41 H new ATOM 0 HE3 LYS A 3 2.778 2.290 -9.077 1.00 41.41 H new ATOM 0 HZ1 LYS A 3 2.991 1.464 -11.329 1.00 74.40 H new ATOM 0 HZ2 LYS A 3 3.153 0.184 -10.226 1.00 74.40 H new ATOM 0 HZ3 LYS A 3 1.707 0.378 -11.094 1.00 74.40 H new ATOM 58 N ASP A 4 -0.410 2.446 -3.204 1.00 44.44 N ATOM 59 CA ASP A 4 -1.608 2.500 -2.375 1.00 50.43 C ATOM 60 C ASP A 4 -1.865 3.922 -1.884 1.00 75.52 C ATOM 61 O ASP A 4 -3.013 4.321 -1.681 1.00 43.41 O ATOM 62 CB ASP A 4 -1.472 1.552 -1.183 1.00 12.21 C ATOM 63 CG ASP A 4 -2.611 0.555 -1.103 1.00 54.05 C ATOM 64 OD1 ASP A 4 -2.702 -0.315 -1.995 1.00 51.01 O ATOM 65 OD2 ASP A 4 -3.412 0.644 -0.149 1.00 42.03 O ATOM 0 H ASP A 4 0.392 2.002 -2.757 1.00 44.44 H new ATOM 0 HA ASP A 4 -2.456 2.186 -2.984 1.00 50.43 H new ATOM 0 HB2 ASP A 4 -0.527 1.014 -1.256 1.00 12.21 H new ATOM 0 HB3 ASP A 4 -1.437 2.134 -0.262 1.00 12.21 H new ATOM 70 N LEU A 5 -0.791 4.680 -1.694 1.00 75.20 N ATOM 71 CA LEU A 5 -0.901 6.057 -1.225 1.00 45.04 C ATOM 72 C LEU A 5 -1.384 6.976 -2.343 1.00 22.12 C ATOM 73 O LEU A 5 -2.011 8.004 -2.087 1.00 72.20 O ATOM 74 CB LEU A 5 0.449 6.545 -0.696 1.00 64.14 C ATOM 75 CG LEU A 5 0.530 6.794 0.810 1.00 34.11 C ATOM 76 CD1 LEU A 5 -0.319 7.994 1.199 1.00 54.33 C ATOM 77 CD2 LEU A 5 0.091 5.556 1.579 1.00 13.44 C ATOM 0 H LEU A 5 0.165 4.365 -1.857 1.00 75.20 H new ATOM 0 HA LEU A 5 -1.632 6.083 -0.417 1.00 45.04 H new ATOM 0 HB2 LEU A 5 1.208 5.810 -0.964 1.00 64.14 H new ATOM 0 HB3 LEU A 5 0.705 7.471 -1.211 1.00 64.14 H new ATOM 0 HG LEU A 5 1.567 7.010 1.068 1.00 34.11 H new ATOM 0 HD11 LEU A 5 -0.249 8.156 2.275 1.00 54.33 H new ATOM 0 HD12 LEU A 5 0.040 8.879 0.675 1.00 54.33 H new ATOM 0 HD13 LEU A 5 -1.358 7.808 0.927 1.00 54.33 H new ATOM 0 HD21 LEU A 5 0.155 5.751 2.650 1.00 13.44 H new ATOM 0 HD22 LEU A 5 -0.938 5.310 1.316 1.00 13.44 H new ATOM 0 HD23 LEU A 5 0.741 4.719 1.323 1.00 13.44 H new ATOM 89 N ARG A 6 -1.089 6.597 -3.582 1.00 52.22 N ATOM 90 CA ARG A 6 -1.495 7.387 -4.739 1.00 24.40 C ATOM 91 C ARG A 6 -3.005 7.601 -4.749 1.00 34.24 C ATOM 92 O ARG A 6 -3.494 8.629 -5.218 1.00 13.25 O ATOM 93 CB ARG A 6 -1.058 6.696 -6.033 1.00 14.25 C ATOM 94 CG ARG A 6 -0.459 7.645 -7.057 1.00 42.32 C ATOM 95 CD ARG A 6 1.042 7.796 -6.865 1.00 41.53 C ATOM 96 NE ARG A 6 1.779 7.558 -8.103 1.00 70.25 N ATOM 97 CZ ARG A 6 3.098 7.408 -8.157 1.00 32.24 C ATOM 98 NH1 ARG A 6 3.821 7.471 -7.047 1.00 13.21 N ATOM 99 NH2 ARG A 6 3.696 7.193 -9.321 1.00 50.54 N ATOM 0 H ARG A 6 -0.571 5.749 -3.811 1.00 52.22 H new ATOM 0 HA ARG A 6 -1.009 8.360 -4.672 1.00 24.40 H new ATOM 0 HB2 ARG A 6 -0.326 5.924 -5.794 1.00 14.25 H new ATOM 0 HB3 ARG A 6 -1.918 6.194 -6.475 1.00 14.25 H new ATOM 0 HG2 ARG A 6 -0.663 7.274 -8.061 1.00 42.32 H new ATOM 0 HG3 ARG A 6 -0.938 8.621 -6.974 1.00 42.32 H new ATOM 0 HD2 ARG A 6 1.262 8.799 -6.500 1.00 41.53 H new ATOM 0 HD3 ARG A 6 1.382 7.097 -6.101 1.00 41.53 H new ATOM 0 HE ARG A 6 1.252 7.504 -8.975 1.00 70.25 H new ATOM 0 HH11 ARG A 6 3.365 7.635 -6.150 1.00 13.21 H new ATOM 0 HH12 ARG A 6 4.834 7.356 -7.091 1.00 13.21 H new ATOM 0 HH21 ARG A 6 3.143 7.143 -10.177 1.00 50.54 H new ATOM 0 HH22 ARG A 6 4.709 7.078 -9.361 1.00 50.54 H new ATOM 113 N HIS A 7 -3.740 6.623 -4.228 1.00 61.43 N ATOM 114 CA HIS A 7 -5.195 6.704 -4.177 1.00 33.01 C ATOM 115 C HIS A 7 -5.648 7.652 -3.071 1.00 3.52 C ATOM 116 O HIS A 7 -6.781 8.131 -3.076 1.00 14.13 O ATOM 117 CB HIS A 7 -5.797 5.316 -3.953 1.00 11.43 C ATOM 118 CG HIS A 7 -6.775 4.909 -5.012 1.00 0.43 C ATOM 119 ND1 HIS A 7 -8.141 4.949 -4.830 1.00 13.12 N ATOM 120 CD2 HIS A 7 -6.578 4.454 -6.271 1.00 43.10 C ATOM 121 CE1 HIS A 7 -8.742 4.534 -5.931 1.00 10.13 C ATOM 122 NE2 HIS A 7 -7.816 4.228 -6.821 1.00 5.11 N ATOM 0 H HIS A 7 -3.351 5.766 -3.835 1.00 61.43 H new ATOM 0 HA HIS A 7 -5.546 7.094 -5.132 1.00 33.01 H new ATOM 0 HB2 HIS A 7 -4.992 4.582 -3.912 1.00 11.43 H new ATOM 0 HB3 HIS A 7 -6.295 5.297 -2.984 1.00 11.43 H new ATOM 0 HD2 HIS A 7 -5.625 4.298 -6.754 1.00 43.10 H new ATOM 0 HE1 HIS A 7 -9.809 4.458 -6.078 1.00 10.13 H new ATOM 0 HE2 HIS A 7 -7.992 3.880 -7.764 1.00 5.11 H new ATOM 130 N ALA A 8 -4.754 7.919 -2.124 1.00 21.30 N ATOM 131 CA ALA A 8 -5.061 8.810 -1.013 1.00 0.43 C ATOM 132 C ALA A 8 -5.042 10.269 -1.458 1.00 22.14 C ATOM 133 O ALA A 8 -5.660 11.128 -0.829 1.00 52.32 O ATOM 134 CB ALA A 8 -4.077 8.591 0.127 1.00 12.32 C ATOM 0 H ALA A 8 -3.811 7.530 -2.105 1.00 21.30 H new ATOM 0 HA ALA A 8 -6.066 8.578 -0.660 1.00 0.43 H new ATOM 0 HB1 ALA A 8 -4.318 9.263 0.950 1.00 12.32 H new ATOM 0 HB2 ALA A 8 -4.142 7.559 0.471 1.00 12.32 H new ATOM 0 HB3 ALA A 8 -3.065 8.794 -0.222 1.00 12.32 H new ATOM 140 N PHE A 9 -4.327 10.542 -2.545 1.00 35.35 N ATOM 141 CA PHE A 9 -4.226 11.897 -3.073 1.00 14.24 C ATOM 142 C PHE A 9 -5.593 12.412 -3.515 1.00 61.35 C ATOM 143 O PHE A 9 -5.847 13.616 -3.508 1.00 2.32 O ATOM 144 CB PHE A 9 -3.248 11.938 -4.248 1.00 71.43 C ATOM 145 CG PHE A 9 -1.883 12.441 -3.875 1.00 51.24 C ATOM 146 CD1 PHE A 9 -1.718 13.715 -3.355 1.00 35.33 C ATOM 147 CD2 PHE A 9 -0.765 11.641 -4.045 1.00 3.20 C ATOM 148 CE1 PHE A 9 -0.463 14.181 -3.011 1.00 75.25 C ATOM 149 CE2 PHE A 9 0.493 12.102 -3.703 1.00 71.31 C ATOM 150 CZ PHE A 9 0.643 13.373 -3.185 1.00 24.13 C ATOM 0 H PHE A 9 -3.809 9.842 -3.077 1.00 35.35 H new ATOM 0 HA PHE A 9 -3.854 12.543 -2.278 1.00 14.24 H new ATOM 0 HB2 PHE A 9 -3.155 10.936 -4.668 1.00 71.43 H new ATOM 0 HB3 PHE A 9 -3.660 12.575 -5.031 1.00 71.43 H new ATOM 0 HD1 PHE A 9 -2.580 14.351 -3.217 1.00 35.33 H new ATOM 0 HD2 PHE A 9 -0.877 10.646 -4.449 1.00 3.20 H new ATOM 0 HE1 PHE A 9 -0.348 15.176 -2.607 1.00 75.25 H new ATOM 0 HE2 PHE A 9 1.357 11.469 -3.841 1.00 71.31 H new ATOM 0 HZ PHE A 9 1.624 13.735 -2.916 1.00 24.13 H new ATOM 160 N ARG A 10 -6.469 11.490 -3.902 1.00 21.25 N ATOM 161 CA ARG A 10 -7.809 11.849 -4.350 1.00 1.34 C ATOM 162 C ARG A 10 -8.691 12.240 -3.167 1.00 42.34 C ATOM 163 O ARG A 10 -9.627 13.018 -3.346 1.00 73.40 O ATOM 164 CB ARG A 10 -8.445 10.685 -5.111 1.00 22.42 C ATOM 165 CG ARG A 10 -9.496 11.118 -6.119 1.00 72.33 C ATOM 166 CD ARG A 10 -10.843 10.471 -5.833 1.00 4.53 C ATOM 167 NE ARG A 10 -10.990 9.188 -6.515 1.00 11.53 N ATOM 168 CZ ARG A 10 -12.114 8.480 -6.512 1.00 63.13 C ATOM 169 NH1 ARG A 10 -13.182 8.928 -5.868 1.00 33.54 N ATOM 170 NH2 ARG A 10 -12.170 7.321 -7.156 1.00 51.13 N ATOM 0 H ARG A 10 -6.274 10.489 -3.914 1.00 21.25 H new ATOM 0 HA ARG A 10 -7.724 12.707 -5.017 1.00 1.34 H new ATOM 0 HB2 ARG A 10 -7.663 10.131 -5.630 1.00 22.42 H new ATOM 0 HB3 ARG A 10 -8.900 10.000 -4.396 1.00 22.42 H new ATOM 0 HG2 ARG A 10 -9.600 12.203 -6.095 1.00 72.33 H new ATOM 0 HG3 ARG A 10 -9.169 10.851 -7.124 1.00 72.33 H new ATOM 0 HD2 ARG A 10 -10.954 10.325 -4.759 1.00 4.53 H new ATOM 0 HD3 ARG A 10 -11.642 11.142 -6.148 1.00 4.53 H new ATOM 0 HE ARG A 10 -10.186 8.816 -7.021 1.00 11.53 H new ATOM 0 HH11 ARG A 10 -13.142 9.819 -5.373 1.00 33.54 H new ATOM 0 HH12 ARG A 10 -14.044 8.382 -5.868 1.00 33.54 H new ATOM 0 HH21 ARG A 10 -11.350 6.974 -7.653 1.00 51.13 H new ATOM 0 HH22 ARG A 10 -13.033 6.777 -7.154 1.00 51.13 H new ATOM 198 N MET A 12 -7.776 13.940 -0.620 1.00 5.31 N ATOM 199 CA MET A 12 -7.440 15.329 -0.327 1.00 52.00 C ATOM 200 C MET A 12 -8.159 16.275 -1.284 1.00 3.22 C ATOM 201 O MET A 12 -8.402 17.437 -0.957 1.00 75.02 O ATOM 202 CB MET A 12 -5.928 15.542 -0.421 1.00 31.43 C ATOM 203 CG MET A 12 -5.122 14.533 0.381 1.00 22.12 C ATOM 204 SD MET A 12 -3.765 15.295 1.292 1.00 61.10 S ATOM 205 CE MET A 12 -4.220 14.892 2.977 1.00 64.41 C ATOM 0 HA MET A 12 -7.768 15.549 0.689 1.00 52.00 H new ATOM 0 HB2 MET A 12 -5.626 15.487 -1.467 1.00 31.43 H new ATOM 0 HB3 MET A 12 -5.688 16.546 -0.072 1.00 31.43 H new ATOM 0 HG2 MET A 12 -5.782 14.021 1.081 1.00 22.12 H new ATOM 0 HG3 MET A 12 -4.722 13.775 -0.293 1.00 22.12 H new ATOM 0 HE1 MET A 12 -3.475 15.297 3.662 1.00 64.41 H new ATOM 0 HE2 MET A 12 -5.194 15.324 3.204 1.00 64.41 H new ATOM 0 HE3 MET A 12 -4.268 13.809 3.092 1.00 64.41 H new ATOM 215 N PHE A 13 -8.495 15.771 -2.466 1.00 71.23 N ATOM 216 CA PHE A 13 -9.185 16.572 -3.471 1.00 64.20 C ATOM 217 C PHE A 13 -10.619 16.865 -3.042 1.00 11.52 C ATOM 218 O PHE A 13 -11.176 16.213 -2.159 1.00 23.43 O ATOM 219 CB PHE A 13 -9.182 15.850 -4.820 1.00 24.51 C ATOM 220 CG PHE A 13 -8.148 16.371 -5.777 1.00 12.21 C ATOM 221 CD1 PHE A 13 -6.811 16.412 -5.418 1.00 65.01 C ATOM 222 CD2 PHE A 13 -8.514 16.820 -7.035 1.00 54.25 C ATOM 223 CE1 PHE A 13 -5.858 16.892 -6.297 1.00 1.33 C ATOM 224 CE2 PHE A 13 -7.566 17.301 -7.919 1.00 10.35 C ATOM 225 CZ PHE A 13 -6.236 17.336 -7.549 1.00 2.32 C ATOM 0 H PHE A 13 -8.301 14.811 -2.752 1.00 71.23 H new ATOM 0 HA PHE A 13 -8.654 17.518 -3.572 1.00 64.20 H new ATOM 0 HB2 PHE A 13 -9.008 14.787 -4.654 1.00 24.51 H new ATOM 0 HB3 PHE A 13 -10.168 15.945 -5.276 1.00 24.51 H new ATOM 0 HD1 PHE A 13 -6.510 16.065 -4.441 1.00 65.01 H new ATOM 0 HD2 PHE A 13 -9.553 16.794 -7.329 1.00 54.25 H new ATOM 0 HE1 PHE A 13 -4.819 16.920 -6.005 1.00 1.33 H new ATOM 0 HE2 PHE A 13 -7.865 17.649 -8.897 1.00 10.35 H new ATOM 0 HZ PHE A 13 -5.493 17.710 -8.238 1.00 2.32 H new ATOM 235 N PRO A 14 -11.233 17.872 -3.681 1.00 1.53 N ATOM 236 CA PRO A 14 -12.610 18.277 -3.383 1.00 31.54 C ATOM 237 C PRO A 14 -13.636 17.298 -3.945 1.00 1.23 C ATOM 238 O PRO A 14 -14.804 17.317 -3.556 1.00 42.32 O ATOM 239 CB PRO A 14 -12.737 19.638 -4.070 1.00 51.23 C ATOM 240 CG PRO A 14 -11.735 19.601 -5.172 1.00 72.12 C ATOM 241 CD PRO A 14 -10.630 18.694 -4.744 1.00 20.31 C ATOM 0 HA PRO A 14 -12.803 18.307 -2.311 1.00 31.54 H new ATOM 0 HB2 PRO A 14 -13.744 19.794 -4.456 1.00 51.23 H new ATOM 0 HB3 PRO A 14 -12.532 20.453 -3.376 1.00 51.23 H new ATOM 0 HG2 PRO A 14 -12.192 19.240 -6.093 1.00 72.12 H new ATOM 0 HG3 PRO A 14 -11.353 20.601 -5.376 1.00 72.12 H new ATOM 0 HD2 PRO A 14 -10.276 18.079 -5.571 1.00 20.31 H new ATOM 0 HD3 PRO A 14 -9.772 19.257 -4.375 1.00 20.31 H new ATOM 249 N SER A 15 -13.192 16.444 -4.861 1.00 22.32 N ATOM 250 CA SER A 15 -14.073 15.460 -5.479 1.00 23.52 C ATOM 251 C SER A 15 -14.471 14.381 -4.476 1.00 24.12 C ATOM 252 O SER A 15 -15.526 13.761 -4.601 1.00 35.32 O ATOM 253 CB SER A 15 -13.388 14.820 -6.688 1.00 74.33 C ATOM 254 OG SER A 15 -12.864 13.544 -6.362 1.00 4.51 O ATOM 0 H SER A 15 -12.228 16.413 -5.192 1.00 22.32 H new ATOM 0 HA SER A 15 -14.975 15.974 -5.811 1.00 23.52 H new ATOM 0 HB2 SER A 15 -14.102 14.725 -7.506 1.00 74.33 H new ATOM 0 HB3 SER A 15 -12.585 15.467 -7.039 1.00 74.33 H new ATOM 0 HG SER A 15 -12.433 13.156 -7.152 1.00 4.51 H new ATOM 260 N SER A 16 -13.617 14.163 -3.481 1.00 2.13 N ATOM 261 CA SER A 16 -13.876 13.157 -2.457 1.00 51.24 C ATOM 262 C SER A 16 -14.807 13.706 -1.380 1.00 62.50 C ATOM 263 O SER A 16 -15.608 12.970 -0.805 1.00 14.10 O ATOM 264 CB SER A 16 -12.563 12.693 -1.825 1.00 21.53 C ATOM 265 OG SER A 16 -12.660 11.352 -1.374 1.00 40.43 O ATOM 0 H SER A 16 -12.740 14.669 -3.362 1.00 2.13 H new ATOM 0 HA SER A 16 -14.362 12.305 -2.933 1.00 51.24 H new ATOM 0 HB2 SER A 16 -11.756 12.778 -2.552 1.00 21.53 H new ATOM 0 HB3 SER A 16 -12.308 13.344 -0.989 1.00 21.53 H new ATOM 0 HG SER A 16 -11.807 11.078 -0.976 1.00 40.43 H new