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= -0.0594 X(o=-0.059,f=-0.059) 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 2.063 2.534 -5.681 1.00 73.22 N ATOM 37 CA LYS A 3 0.952 2.563 -6.626 1.00 2.34 C ATOM 38 C LYS A 3 -0.385 2.601 -5.892 1.00 62.22 C ATOM 39 O LYS A 3 -1.354 3.184 -6.378 1.00 40.03 O ATOM 40 CB LYS A 3 1.007 1.342 -7.547 1.00 15.43 C ATOM 41 CG LYS A 3 -0.095 1.320 -8.592 1.00 70.23 C ATOM 42 CD LYS A 3 0.050 0.132 -9.529 1.00 53.32 C ATOM 43 CE LYS A 3 -1.003 0.157 -10.627 1.00 32.44 C ATOM 44 NZ LYS A 3 -1.400 -1.216 -11.045 1.00 34.34 N ATOM 0 HA LYS A 3 1.042 3.468 -7.227 1.00 2.34 H new ATOM 0 HB2 LYS A 3 1.974 1.320 -8.050 1.00 15.43 H new ATOM 0 HB3 LYS A 3 0.941 0.438 -6.942 1.00 15.43 H new ATOM 0 HG2 LYS A 3 -1.066 1.279 -8.098 1.00 70.23 H new ATOM 0 HG3 LYS A 3 -0.070 2.245 -9.168 1.00 70.23 H new ATOM 0 HD2 LYS A 3 1.044 0.139 -9.976 1.00 53.32 H new ATOM 0 HD3 LYS A 3 -0.037 -0.794 -8.961 1.00 53.32 H new ATOM 0 HE2 LYS A 3 -1.882 0.698 -10.276 1.00 32.44 H new ATOM 0 HE3 LYS A 3 -0.617 0.702 -11.489 1.00 32.44 H new ATOM 0 HZ1 LYS A 3 -2.119 -1.157 -11.794 1.00 34.34 H new ATOM 0 HZ2 LYS A 3 -0.567 -1.724 -11.404 1.00 34.34 H new ATOM 0 HZ3 LYS A 3 -1.792 -1.728 -10.229 1.00 34.34 H new ATOM 58 N ASP A 4 -0.429 1.977 -4.720 1.00 72.13 N ATOM 59 CA ASP A 4 -1.647 1.941 -3.919 1.00 2.34 C ATOM 60 C ASP A 4 -1.860 3.267 -3.195 1.00 40.31 C ATOM 61 O ASP A 4 -2.991 3.643 -2.886 1.00 15.22 O ATOM 62 CB ASP A 4 -1.582 0.798 -2.905 1.00 74.31 C ATOM 63 CG ASP A 4 -2.600 -0.289 -3.193 1.00 1.34 C ATOM 64 OD1 ASP A 4 -3.811 -0.018 -3.057 1.00 11.35 O ATOM 65 OD2 ASP A 4 -2.185 -1.410 -3.553 1.00 20.41 O ATOM 0 H ASP A 4 0.364 1.489 -4.304 1.00 72.13 H new ATOM 0 HA ASP A 4 -2.489 1.774 -4.590 1.00 2.34 H new ATOM 0 HB2 ASP A 4 -0.581 0.366 -2.912 1.00 74.31 H new ATOM 0 HB3 ASP A 4 -1.751 1.194 -1.904 1.00 74.31 H new ATOM 70 N LEU A 5 -0.766 3.972 -2.927 1.00 60.42 N ATOM 71 CA LEU A 5 -0.832 5.256 -2.239 1.00 14.12 C ATOM 72 C LEU A 5 -1.339 6.349 -3.174 1.00 13.52 C ATOM 73 O LEU A 5 -1.938 7.330 -2.731 1.00 72.23 O ATOM 74 CB LEU A 5 0.545 5.635 -1.691 1.00 54.32 C ATOM 75 CG LEU A 5 0.758 5.406 -0.194 1.00 41.25 C ATOM 76 CD1 LEU A 5 2.242 5.389 0.136 1.00 4.15 C ATOM 77 CD2 LEU A 5 0.041 6.476 0.616 1.00 22.25 C ATOM 0 H LEU A 5 0.178 3.675 -3.176 1.00 60.42 H new ATOM 0 HA LEU A 5 -1.532 5.160 -1.409 1.00 14.12 H new ATOM 0 HB2 LEU A 5 1.299 5.068 -2.236 1.00 54.32 H new ATOM 0 HB3 LEU A 5 0.722 6.689 -1.906 1.00 54.32 H new ATOM 0 HG LEU A 5 0.337 4.436 0.070 1.00 41.25 H new ATOM 0 HD11 LEU A 5 2.375 5.225 1.205 1.00 4.15 H new ATOM 0 HD12 LEU A 5 2.729 4.586 -0.418 1.00 4.15 H new ATOM 0 HD13 LEU A 5 2.688 6.344 -0.143 1.00 4.15 H new ATOM 0 HD21 LEU A 5 0.203 6.297 1.679 1.00 22.25 H new ATOM 0 HD22 LEU A 5 0.432 7.458 0.349 1.00 22.25 H new ATOM 0 HD23 LEU A 5 -1.027 6.440 0.401 1.00 22.25 H new ATOM 89 N ARG A 6 -1.097 6.173 -4.468 1.00 43.05 N ATOM 90 CA ARG A 6 -1.529 7.144 -5.466 1.00 55.11 C ATOM 91 C ARG A 6 -3.035 7.375 -5.383 1.00 15.04 C ATOM 92 O ARG A 6 -3.522 8.472 -5.660 1.00 34.40 O ATOM 93 CB ARG A 6 -1.153 6.667 -6.870 1.00 41.10 C ATOM 94 CG ARG A 6 0.029 7.412 -7.470 1.00 34.22 C ATOM 95 CD ARG A 6 -0.017 7.397 -8.990 1.00 11.33 C ATOM 96 NE ARG A 6 1.102 8.129 -9.578 1.00 32.40 N ATOM 97 CZ ARG A 6 1.436 8.053 -10.861 1.00 71.44 C ATOM 98 NH1 ARG A 6 0.740 7.282 -11.686 1.00 44.24 N ATOM 99 NH2 ARG A 6 2.467 8.749 -11.322 1.00 64.40 N ATOM 0 H ARG A 6 -0.604 5.366 -4.851 1.00 43.05 H new ATOM 0 HA ARG A 6 -1.021 8.087 -5.262 1.00 55.11 H new ATOM 0 HB2 ARG A 6 -0.920 5.603 -6.833 1.00 41.10 H new ATOM 0 HB3 ARG A 6 -2.015 6.782 -7.527 1.00 41.10 H new ATOM 0 HG2 ARG A 6 0.029 8.443 -7.115 1.00 34.22 H new ATOM 0 HG3 ARG A 6 0.959 6.957 -7.128 1.00 34.22 H new ATOM 0 HD2 ARG A 6 -0.001 6.366 -9.343 1.00 11.33 H new ATOM 0 HD3 ARG A 6 -0.955 7.836 -9.329 1.00 11.33 H new ATOM 0 HE ARG A 6 1.657 8.731 -8.970 1.00 32.40 H new ATOM 0 HH11 ARG A 6 -0.054 6.746 -11.335 1.00 44.24 H new ATOM 0 HH12 ARG A 6 0.998 7.225 -12.671 1.00 44.24 H new ATOM 0 HH21 ARG A 6 3.004 9.343 -10.691 1.00 64.40 H new ATOM 0 HH22 ARG A 6 2.723 8.690 -12.308 1.00 64.40 H new ATOM 113 N HIS A 7 -3.768 6.334 -4.999 1.00 52.32 N ATOM 114 CA HIS A 7 -5.219 6.424 -4.879 1.00 71.41 C ATOM 115 C HIS A 7 -5.614 7.185 -3.618 1.00 0.45 C ATOM 116 O HIS A 7 -6.738 7.672 -3.501 1.00 34.31 O ATOM 117 CB HIS A 7 -5.837 5.025 -4.859 1.00 54.42 C ATOM 118 CG HIS A 7 -7.311 5.026 -4.594 1.00 34.05 C ATOM 119 ND1 HIS A 7 -8.252 5.272 -5.571 1.00 72.22 N ATOM 120 CD2 HIS A 7 -8.005 4.807 -3.452 1.00 53.02 C ATOM 121 CE1 HIS A 7 -9.461 5.206 -5.042 1.00 70.24 C ATOM 122 NE2 HIS A 7 -9.339 4.925 -3.758 1.00 20.44 N ATOM 0 H HIS A 7 -3.381 5.419 -4.766 1.00 52.32 H new ATOM 0 HA HIS A 7 -5.598 6.969 -5.744 1.00 71.41 H new ATOM 0 HB2 HIS A 7 -5.649 4.540 -5.817 1.00 54.42 H new ATOM 0 HB3 HIS A 7 -5.339 4.428 -4.095 1.00 54.42 H new ATOM 0 HD2 HIS A 7 -7.588 4.582 -2.482 1.00 53.02 H new ATOM 0 HE1 HIS A 7 -10.391 5.356 -5.570 1.00 70.24 H new ATOM 0 HE2 HIS A 7 -10.110 4.814 -3.100 1.00 20.44 H new ATOM 130 N ALA A 8 -4.682 7.284 -2.676 1.00 3.15 N ATOM 131 CA ALA A 8 -4.932 7.987 -1.424 1.00 12.34 C ATOM 132 C ALA A 8 -4.903 9.498 -1.627 1.00 51.33 C ATOM 133 O ALA A 8 -5.483 10.252 -0.845 1.00 24.43 O ATOM 134 CB ALA A 8 -3.912 7.575 -0.373 1.00 63.32 C ATOM 0 H ALA A 8 -3.746 6.886 -2.756 1.00 3.15 H new ATOM 0 HA ALA A 8 -5.928 7.712 -1.076 1.00 12.34 H new ATOM 0 HB1 ALA A 8 -4.112 8.108 0.556 1.00 63.32 H new ATOM 0 HB2 ALA A 8 -3.983 6.502 -0.198 1.00 63.32 H new ATOM 0 HB3 ALA A 8 -2.909 7.820 -0.724 1.00 63.32 H new ATOM 140 N PHE A 9 -4.224 9.935 -2.683 1.00 12.31 N ATOM 141 CA PHE A 9 -4.118 11.357 -2.988 1.00 52.34 C ATOM 142 C PHE A 9 -5.487 11.946 -3.318 1.00 43.24 C ATOM 143 O PHE A 9 -5.724 13.139 -3.126 1.00 64.14 O ATOM 144 CB PHE A 9 -3.159 11.579 -4.160 1.00 32.22 C ATOM 145 CG PHE A 9 -1.917 12.335 -3.783 1.00 53.02 C ATOM 146 CD1 PHE A 9 -1.964 13.701 -3.558 1.00 10.43 C ATOM 147 CD2 PHE A 9 -0.704 11.680 -3.654 1.00 65.40 C ATOM 148 CE1 PHE A 9 -0.823 14.400 -3.212 1.00 24.42 C ATOM 149 CE2 PHE A 9 0.441 12.373 -3.308 1.00 23.41 C ATOM 150 CZ PHE A 9 0.381 13.734 -3.086 1.00 3.35 C ATOM 0 H PHE A 9 -3.739 9.325 -3.341 1.00 12.31 H new ATOM 0 HA PHE A 9 -3.727 11.864 -2.106 1.00 52.34 H new ATOM 0 HB2 PHE A 9 -2.874 10.612 -4.574 1.00 32.22 H new ATOM 0 HB3 PHE A 9 -3.680 12.122 -4.948 1.00 32.22 H new ATOM 0 HD1 PHE A 9 -2.903 14.226 -3.654 1.00 10.43 H new ATOM 0 HD2 PHE A 9 -0.652 10.615 -3.826 1.00 65.40 H new ATOM 0 HE1 PHE A 9 -0.872 15.465 -3.040 1.00 24.42 H new ATOM 0 HE2 PHE A 9 1.381 11.850 -3.212 1.00 23.41 H new ATOM 0 HZ PHE A 9 1.274 14.278 -2.814 1.00 3.35 H new ATOM 160 N ARG A 10 -6.383 11.101 -3.816 1.00 53.14 N ATOM 161 CA ARG A 10 -7.727 11.537 -4.175 1.00 55.21 C ATOM 162 C ARG A 10 -8.578 11.759 -2.928 1.00 11.02 C ATOM 163 O ARG A 10 -9.507 12.564 -2.968 1.00 74.21 O ATOM 164 CB ARG A 10 -8.396 10.504 -5.084 1.00 51.43 C ATOM 165 CG ARG A 10 -8.489 10.941 -6.537 1.00 44.22 C ATOM 166 CD ARG A 10 -7.124 10.935 -7.209 1.00 12.54 C ATOM 167 NE ARG A 10 -6.730 12.268 -7.659 1.00 31.32 N ATOM 168 CZ ARG A 10 -7.328 12.914 -8.654 1.00 24.21 C ATOM 169 NH1 ARG A 10 -8.341 12.353 -9.299 1.00 14.04 N ATOM 170 NH2 ARG A 10 -6.912 14.124 -9.005 1.00 64.24 N ATOM 0 H ARG A 10 -6.203 10.111 -3.980 1.00 53.14 H new ATOM 0 HA ARG A 10 -7.644 12.483 -4.711 1.00 55.21 H new ATOM 0 HB2 ARG A 10 -7.838 9.569 -5.030 1.00 51.43 H new ATOM 0 HB3 ARG A 10 -9.399 10.299 -4.710 1.00 51.43 H new ATOM 0 HG2 ARG A 10 -9.164 10.276 -7.076 1.00 44.22 H new ATOM 0 HG3 ARG A 10 -8.918 11.942 -6.590 1.00 44.22 H new ATOM 0 HD2 ARG A 10 -6.378 10.552 -6.512 1.00 12.54 H new ATOM 0 HD3 ARG A 10 -7.142 10.255 -8.061 1.00 12.54 H new ATOM 0 HE ARG A 10 -5.954 12.728 -7.183 1.00 31.32 H new ATOM 0 HH11 ARG A 10 -8.663 11.423 -9.032 1.00 14.04 H new ATOM 0 HH12 ARG A 10 -8.798 12.851 -10.063 1.00 14.04 H new ATOM 0 HH21 ARG A 10 -6.133 14.559 -8.511 1.00 64.24 H new ATOM 0 HH22 ARG A 10 -7.371 14.620 -9.769 1.00 64.24 H new ATOM 198 N MET A 12 -7.664 13.124 -0.234 1.00 22.34 N ATOM 199 CA MET A 12 -7.358 14.477 0.217 1.00 72.41 C ATOM 200 C MET A 12 -8.086 15.511 -0.636 1.00 33.13 C ATOM 201 O MET A 12 -8.360 16.622 -0.182 1.00 43.41 O ATOM 202 CB MET A 12 -5.850 14.726 0.165 1.00 43.04 C ATOM 203 CG MET A 12 -5.330 15.553 1.329 1.00 41.51 C ATOM 204 SD MET A 12 -4.704 17.163 0.812 1.00 2.40 S ATOM 205 CE MET A 12 -3.848 17.686 2.296 1.00 13.42 C ATOM 0 HA MET A 12 -7.699 14.576 1.247 1.00 72.41 H new ATOM 0 HB2 MET A 12 -5.332 13.767 0.151 1.00 43.04 H new ATOM 0 HB3 MET A 12 -5.606 15.233 -0.768 1.00 43.04 H new ATOM 0 HG2 MET A 12 -6.130 15.695 2.055 1.00 41.51 H new ATOM 0 HG3 MET A 12 -4.535 15.004 1.834 1.00 41.51 H new ATOM 0 HE1 MET A 12 -3.405 18.669 2.134 1.00 13.42 H new ATOM 0 HE2 MET A 12 -4.555 17.739 3.124 1.00 13.42 H new ATOM 0 HE3 MET A 12 -3.062 16.969 2.535 1.00 13.42 H new ATOM 215 N PHE A 13 -8.397 15.138 -1.873 1.00 13.32 N ATOM 216 CA PHE A 13 -9.093 16.035 -2.789 1.00 64.32 C ATOM 217 C PHE A 13 -10.538 16.247 -2.350 1.00 13.22 C ATOM 218 O PHE A 13 -11.091 15.486 -1.555 1.00 5.20 O ATOM 219 CB PHE A 13 -9.057 15.472 -4.212 1.00 34.24 C ATOM 220 CG PHE A 13 -8.112 16.202 -5.122 1.00 55.42 C ATOM 221 CD1 PHE A 13 -6.813 16.471 -4.723 1.00 31.32 C ATOM 222 CD2 PHE A 13 -8.523 16.620 -6.378 1.00 13.44 C ATOM 223 CE1 PHE A 13 -5.942 17.144 -5.558 1.00 61.55 C ATOM 224 CE2 PHE A 13 -7.656 17.293 -7.218 1.00 13.31 C ATOM 225 CZ PHE A 13 -6.364 17.554 -6.808 1.00 45.20 C ATOM 0 H PHE A 13 -8.178 14.222 -2.264 1.00 13.32 H new ATOM 0 HA PHE A 13 -8.583 16.998 -2.773 1.00 64.32 H new ATOM 0 HB2 PHE A 13 -8.770 14.421 -4.171 1.00 34.24 H new ATOM 0 HB3 PHE A 13 -10.061 15.512 -4.636 1.00 34.24 H new ATOM 0 HD1 PHE A 13 -6.477 16.151 -3.748 1.00 31.32 H new ATOM 0 HD2 PHE A 13 -9.532 16.417 -6.704 1.00 13.44 H new ATOM 0 HE1 PHE A 13 -4.932 17.349 -5.234 1.00 61.55 H new ATOM 0 HE2 PHE A 13 -7.989 17.614 -8.194 1.00 13.31 H new ATOM 0 HZ PHE A 13 -5.684 18.078 -7.463 1.00 45.20 H new ATOM 235 N PRO A 14 -11.167 17.308 -2.879 1.00 30.54 N ATOM 236 CA PRO A 14 -12.556 17.646 -2.556 1.00 74.01 C ATOM 237 C PRO A 14 -13.552 16.703 -3.223 1.00 14.33 C ATOM 238 O PRO A 14 -14.722 16.652 -2.843 1.00 73.25 O ATOM 239 CB PRO A 14 -12.713 19.066 -3.107 1.00 23.42 C ATOM 240 CG PRO A 14 -11.708 19.160 -4.202 1.00 64.45 C ATOM 241 CD PRO A 14 -10.570 18.257 -3.832 1.00 51.45 C ATOM 0 HA PRO A 14 -12.758 17.564 -1.488 1.00 74.01 H new ATOM 0 HB2 PRO A 14 -13.723 19.236 -3.481 1.00 23.42 H new ATOM 0 HB3 PRO A 14 -12.528 19.813 -2.335 1.00 23.42 H new ATOM 0 HG2 PRO A 14 -12.146 18.859 -5.154 1.00 64.45 H new ATOM 0 HG3 PRO A 14 -11.362 20.187 -4.321 1.00 64.45 H new ATOM 0 HD2 PRO A 14 -10.166 17.745 -4.705 1.00 51.45 H new ATOM 0 HD3 PRO A 14 -9.749 18.814 -3.380 1.00 51.45 H new ATOM 249 N SER A 15 -13.081 15.959 -4.218 1.00 23.44 N ATOM 250 CA SER A 15 -13.931 15.020 -4.939 1.00 74.44 C ATOM 251 C SER A 15 -14.305 13.834 -4.055 1.00 1.24 C ATOM 252 O SER A 15 -15.343 13.203 -4.250 1.00 34.25 O ATOM 253 CB SER A 15 -13.224 14.525 -6.202 1.00 70.15 C ATOM 254 OG SER A 15 -13.710 13.253 -6.594 1.00 61.40 O ATOM 0 H SER A 15 -12.115 15.988 -4.543 1.00 23.44 H new ATOM 0 HA SER A 15 -14.845 15.542 -5.223 1.00 74.44 H new ATOM 0 HB2 SER A 15 -13.375 15.240 -7.011 1.00 70.15 H new ATOM 0 HB3 SER A 15 -12.150 14.468 -6.023 1.00 70.15 H new ATOM 0 HG SER A 15 -13.243 12.960 -7.404 1.00 61.40 H new ATOM 260 N SER A 16 -13.450 13.538 -3.081 1.00 62.00 N ATOM 261 CA SER A 16 -13.687 12.426 -2.168 1.00 4.24 C ATOM 262 C SER A 16 -14.851 12.732 -1.230 1.00 63.11 C ATOM 263 O SER A 16 -15.521 11.824 -0.740 1.00 30.11 O ATOM 264 CB SER A 16 -12.426 12.130 -1.354 1.00 24.24 C ATOM 265 OG SER A 16 -12.349 10.756 -1.013 1.00 53.34 O ATOM 0 H SER A 16 -12.587 14.053 -2.904 1.00 62.00 H new ATOM 0 HA SER A 16 -13.942 11.548 -2.762 1.00 4.24 H new ATOM 0 HB2 SER A 16 -11.544 12.415 -1.927 1.00 24.24 H new ATOM 0 HB3 SER A 16 -12.425 12.734 -0.446 1.00 24.24 H new ATOM 0 HG SER A 16 -11.534 10.593 -0.495 1.00 53.34 H new