USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 112 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 HIS : no HD1:sc= -0.0241 X(o=-0.024,f=-0.098) USER MOD Single : A 6 HIS : no HD1:sc= -3.24! C(o=-3.2!,f=-3!) USER MOD Single : A 8 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0316) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N HIS A 3 2.280 -4.438 -3.994 1.00 23.44 N ATOM 30 CA HIS A 3 2.669 -5.770 -3.544 1.00 23.30 C ATOM 31 C HIS A 3 2.593 -6.774 -4.690 1.00 62.41 C ATOM 32 O HIS A 3 1.929 -6.549 -5.702 1.00 31.11 O ATOM 33 CB HIS A 3 1.773 -6.225 -2.392 1.00 14.21 C ATOM 34 CG HIS A 3 2.345 -5.937 -1.038 1.00 70.31 C ATOM 35 ND1 HIS A 3 3.164 -4.859 -0.781 1.00 45.40 N ATOM 36 CD2 HIS A 3 2.211 -6.594 0.138 1.00 75.33 C ATOM 37 CE1 HIS A 3 3.511 -4.865 0.494 1.00 72.42 C ATOM 38 NE2 HIS A 3 2.945 -5.908 1.074 1.00 73.43 N ATOM 0 HA HIS A 3 3.700 -5.721 -3.194 1.00 23.30 H new ATOM 0 HB2 HIS A 3 0.804 -5.733 -2.480 1.00 14.21 H new ATOM 0 HB3 HIS A 3 1.596 -7.297 -2.482 1.00 14.21 H new ATOM 0 HD2 HIS A 3 1.634 -7.491 0.308 1.00 75.33 H new ATOM 0 HE1 HIS A 3 4.149 -4.141 0.979 1.00 72.42 H new ATOM 0 HE2 HIS A 3 3.038 -6.162 2.057 1.00 73.43 H new ATOM 46 N PRO A 4 3.290 -7.910 -4.530 1.00 54.44 N ATOM 47 CA PRO A 4 3.317 -8.970 -5.542 1.00 30.53 C ATOM 48 C PRO A 4 1.979 -9.693 -5.660 1.00 42.45 C ATOM 49 O PRO A 4 1.818 -10.807 -5.165 1.00 1.14 O ATOM 50 CB PRO A 4 4.396 -9.925 -5.025 1.00 20.30 C ATOM 51 CG PRO A 4 4.429 -9.699 -3.553 1.00 33.11 C ATOM 52 CD PRO A 4 4.104 -8.245 -3.350 1.00 73.00 C ATOM 0 HA PRO A 4 3.517 -8.577 -6.539 1.00 30.53 H new ATOM 0 HB2 PRO A 4 4.153 -10.961 -5.261 1.00 20.30 H new ATOM 0 HB3 PRO A 4 5.364 -9.713 -5.480 1.00 20.30 H new ATOM 0 HG2 PRO A 4 3.705 -10.335 -3.044 1.00 33.11 H new ATOM 0 HG3 PRO A 4 5.410 -9.941 -3.143 1.00 33.11 H new ATOM 0 HD2 PRO A 4 3.554 -8.082 -2.423 1.00 73.00 H new ATOM 0 HD3 PRO A 4 5.006 -7.635 -3.298 1.00 73.00 H new ATOM 60 N GLY A 5 1.021 -9.050 -6.322 1.00 44.01 N ATOM 61 CA GLY A 5 -0.290 -9.647 -6.494 1.00 51.12 C ATOM 62 C GLY A 5 -0.431 -10.363 -7.822 1.00 72.55 C ATOM 63 O GLY A 5 -1.162 -11.348 -7.930 1.00 74.53 O ATOM 0 H GLY A 5 1.130 -8.127 -6.742 1.00 44.01 H new ATOM 0 HA2 GLY A 5 -0.474 -10.352 -5.683 1.00 51.12 H new ATOM 0 HA3 GLY A 5 -1.052 -8.871 -6.420 1.00 51.12 H new ATOM 67 N HIS A 6 0.269 -9.868 -8.838 1.00 1.21 N ATOM 68 CA HIS A 6 0.218 -10.467 -10.167 1.00 34.03 C ATOM 69 C HIS A 6 1.011 -11.770 -10.206 1.00 54.23 C ATOM 70 O HIS A 6 0.622 -12.725 -10.879 1.00 74.51 O ATOM 71 CB HIS A 6 0.764 -9.492 -11.210 1.00 74.13 C ATOM 72 CG HIS A 6 2.228 -9.215 -11.063 1.00 61.31 C ATOM 73 ND1 HIS A 6 2.736 -8.312 -10.153 1.00 34.30 N ATOM 74 CD2 HIS A 6 3.296 -9.730 -11.716 1.00 24.12 C ATOM 75 CE1 HIS A 6 4.052 -8.282 -10.253 1.00 65.24 C ATOM 76 NE2 HIS A 6 4.418 -9.134 -11.194 1.00 42.14 N ATOM 0 H HIS A 6 0.878 -9.053 -8.766 1.00 1.21 H new ATOM 0 HA HIS A 6 -0.824 -10.689 -10.399 1.00 34.03 H new ATOM 0 HB2 HIS A 6 0.577 -9.895 -12.205 1.00 74.13 H new ATOM 0 HB3 HIS A 6 0.216 -8.552 -11.139 1.00 74.13 H new ATOM 0 HD2 HIS A 6 3.271 -10.471 -12.501 1.00 24.12 H new ATOM 0 HE1 HIS A 6 4.716 -7.666 -9.665 1.00 65.24 H new ATOM 0 HE2 HIS A 6 5.378 -9.319 -11.485 1.00 42.14 H new ATOM 84 N LEU A 7 2.124 -11.801 -9.482 1.00 70.14 N ATOM 85 CA LEU A 7 2.973 -12.987 -9.435 1.00 53.31 C ATOM 86 C LEU A 7 2.459 -13.983 -8.401 1.00 20.31 C ATOM 87 O LEU A 7 2.893 -15.135 -8.363 1.00 4.33 O ATOM 88 CB LEU A 7 4.414 -12.593 -9.109 1.00 25.22 C ATOM 89 CG LEU A 7 4.617 -11.797 -7.819 1.00 65.30 C ATOM 90 CD1 LEU A 7 5.377 -12.626 -6.794 1.00 53.14 C ATOM 91 CD2 LEU A 7 5.352 -10.496 -8.105 1.00 42.14 C ATOM 0 H LEU A 7 2.460 -11.019 -8.920 1.00 70.14 H new ATOM 0 HA LEU A 7 2.946 -13.463 -10.415 1.00 53.31 H new ATOM 0 HB2 LEU A 7 5.013 -13.502 -9.050 1.00 25.22 H new ATOM 0 HB3 LEU A 7 4.806 -12.006 -9.940 1.00 25.22 H new ATOM 0 HG LEU A 7 3.638 -11.555 -7.407 1.00 65.30 H new ATOM 0 HD11 LEU A 7 5.512 -12.043 -5.883 1.00 53.14 H new ATOM 0 HD12 LEU A 7 4.812 -13.530 -6.566 1.00 53.14 H new ATOM 0 HD13 LEU A 7 6.352 -12.899 -7.198 1.00 53.14 H new ATOM 0 HD21 LEU A 7 5.488 -9.943 -7.176 1.00 42.14 H new ATOM 0 HD22 LEU A 7 6.326 -10.717 -8.541 1.00 42.14 H new ATOM 0 HD23 LEU A 7 4.770 -9.895 -8.803 1.00 42.14 H new ATOM 103 N LYS A 8 1.530 -13.534 -7.564 1.00 51.33 N ATOM 104 CA LYS A 8 0.953 -14.386 -6.531 1.00 40.32 C ATOM 105 C LYS A 8 0.742 -15.804 -7.051 1.00 22.22 C ATOM 106 O LYS A 8 0.845 -16.773 -6.299 1.00 45.33 O ATOM 107 CB LYS A 8 -0.378 -13.806 -6.047 1.00 42.50 C ATOM 108 CG LYS A 8 -1.530 -14.041 -7.008 1.00 62.25 C ATOM 109 CD LYS A 8 -2.279 -15.321 -6.678 1.00 62.32 C ATOM 110 CE LYS A 8 -3.747 -15.223 -7.062 1.00 52.22 C ATOM 111 NZ LYS A 8 -4.517 -14.384 -6.102 1.00 23.43 N ATOM 0 H LYS A 8 1.160 -12.584 -7.581 1.00 51.33 H new ATOM 0 HA LYS A 8 1.651 -14.424 -5.695 1.00 40.32 H new ATOM 0 HB2 LYS A 8 -0.626 -14.246 -5.081 1.00 42.50 H new ATOM 0 HB3 LYS A 8 -0.261 -12.734 -5.889 1.00 42.50 H new ATOM 0 HG2 LYS A 8 -2.217 -13.196 -6.968 1.00 62.25 H new ATOM 0 HG3 LYS A 8 -1.149 -14.094 -8.028 1.00 62.25 H new ATOM 0 HD2 LYS A 8 -1.820 -16.158 -7.203 1.00 62.32 H new ATOM 0 HD3 LYS A 8 -2.194 -15.529 -5.611 1.00 62.32 H new ATOM 0 HE2 LYS A 8 -3.833 -14.801 -8.063 1.00 52.22 H new ATOM 0 HE3 LYS A 8 -4.180 -16.223 -7.099 1.00 52.22 H new ATOM 0 HZ1 LYS A 8 -5.533 -14.465 -6.308 1.00 23.43 H new ATOM 0 HZ2 LYS A 8 -4.333 -14.710 -5.132 1.00 23.43 H new ATOM 0 HZ3 LYS A 8 -4.223 -13.391 -6.195 1.00 23.43 H new ATOM 125 N GLY A 9 0.447 -15.919 -8.342 1.00 65.04 N ATOM 126 CA GLY A 9 0.228 -17.223 -8.940 1.00 64.11 C ATOM 127 C GLY A 9 1.462 -18.102 -8.883 1.00 44.43 C ATOM 128 O GLY A 9 1.944 -18.437 -7.801 1.00 63.22 O ATOM 0 H GLY A 9 0.356 -15.132 -8.985 1.00 65.04 H new ATOM 0 HA2 GLY A 9 -0.594 -17.722 -8.426 1.00 64.11 H new ATOM 0 HA3 GLY A 9 -0.076 -17.096 -9.979 1.00 64.11 H new ATOM 132 N ARG A 10 1.974 -18.476 -10.051 1.00 63.50 N ATOM 133 CA ARG A 10 3.158 -19.324 -10.130 1.00 30.04 C ATOM 134 C ARG A 10 4.431 -18.491 -10.014 1.00 25.44 C ATOM 135 O ARG A 10 5.420 -18.932 -9.429 1.00 5.43 O ATOM 136 CB ARG A 10 3.165 -20.106 -11.444 1.00 61.04 C ATOM 137 CG ARG A 10 4.023 -21.360 -11.403 1.00 2.14 C ATOM 138 CD ARG A 10 4.390 -21.831 -12.801 1.00 43.52 C ATOM 139 NE ARG A 10 5.642 -21.239 -13.267 1.00 30.43 N ATOM 140 CZ ARG A 10 6.255 -21.604 -14.388 1.00 14.33 C ATOM 141 NH1 ARG A 10 5.733 -22.552 -15.154 1.00 3.20 N ATOM 142 NH2 ARG A 10 7.391 -21.019 -14.744 1.00 50.34 N ATOM 0 H ARG A 10 1.588 -18.205 -10.955 1.00 63.50 H new ATOM 0 HA ARG A 10 3.127 -20.027 -9.298 1.00 30.04 H new ATOM 0 HB2 ARG A 10 2.142 -20.384 -11.697 1.00 61.04 H new ATOM 0 HB3 ARG A 10 3.525 -19.456 -12.242 1.00 61.04 H new ATOM 0 HG2 ARG A 10 4.932 -21.162 -10.835 1.00 2.14 H new ATOM 0 HG3 ARG A 10 3.487 -22.152 -10.880 1.00 2.14 H new ATOM 0 HD2 ARG A 10 4.479 -22.917 -12.806 1.00 43.52 H new ATOM 0 HD3 ARG A 10 3.588 -21.574 -13.493 1.00 43.52 H new ATOM 0 HE ARG A 10 6.069 -20.506 -12.701 1.00 30.43 H new ATOM 0 HH11 ARG A 10 4.859 -23.003 -14.883 1.00 3.20 H new ATOM 0 HH12 ARG A 10 6.205 -22.830 -16.014 1.00 3.20 H new ATOM 0 HH21 ARG A 10 7.794 -20.289 -14.157 1.00 50.34 H new ATOM 0 HH22 ARG A 10 7.861 -21.299 -15.605 1.00 50.34 H new ATOM 156 N GLU A 11 4.398 -17.287 -10.576 1.00 23.14 N ATOM 157 CA GLU A 11 5.551 -16.394 -10.536 1.00 34.41 C ATOM 158 C GLU A 11 6.022 -16.179 -9.101 1.00 4.42 C ATOM 159 O GLU A 11 7.174 -15.812 -8.863 1.00 72.25 O ATOM 160 CB GLU A 11 5.204 -15.050 -11.178 1.00 42.52 C ATOM 161 CG GLU A 11 5.525 -14.983 -12.662 1.00 4.12 C ATOM 162 CD GLU A 11 5.018 -16.192 -13.423 1.00 63.14 C ATOM 163 OE1 GLU A 11 3.835 -16.550 -13.250 1.00 13.22 O ATOM 164 OE2 GLU A 11 5.806 -16.780 -14.194 1.00 30.43 O ATOM 0 H GLU A 11 3.587 -16.907 -11.064 1.00 23.14 H new ATOM 0 HA GLU A 11 6.360 -16.859 -11.099 1.00 34.41 H new ATOM 0 HB2 GLU A 11 4.142 -14.852 -11.035 1.00 42.52 H new ATOM 0 HB3 GLU A 11 5.748 -14.259 -10.661 1.00 42.52 H new ATOM 0 HG2 GLU A 11 5.084 -14.081 -13.085 1.00 4.12 H new ATOM 0 HG3 GLU A 11 6.604 -14.902 -12.793 1.00 4.12 H new ATOM 171 N ILE A 12 5.125 -16.408 -8.148 1.00 53.34 N ATOM 172 CA ILE A 12 5.449 -16.239 -6.737 1.00 72.13 C ATOM 173 C ILE A 12 6.748 -16.954 -6.382 1.00 70.34 C ATOM 174 O ILE A 12 7.435 -16.581 -5.433 1.00 1.33 O ATOM 175 CB ILE A 12 4.320 -16.769 -5.833 1.00 64.43 C ATOM 176 CG1 ILE A 12 4.584 -16.388 -4.375 1.00 71.20 C ATOM 177 CG2 ILE A 12 4.192 -18.278 -5.977 1.00 74.50 C ATOM 178 CD1 ILE A 12 3.330 -16.320 -3.532 1.00 74.32 C ATOM 0 H ILE A 12 4.168 -16.711 -8.327 1.00 53.34 H new ATOM 0 HA ILE A 12 5.568 -15.169 -6.566 1.00 72.13 H new ATOM 0 HB ILE A 12 3.380 -16.313 -6.144 1.00 64.43 H new ATOM 0 HG12 ILE A 12 5.268 -17.114 -3.936 1.00 71.20 H new ATOM 0 HG13 ILE A 12 5.085 -15.420 -4.346 1.00 71.20 H new ATOM 0 HG21 ILE A 12 3.390 -18.638 -5.332 1.00 74.50 H new ATOM 0 HG22 ILE A 12 3.964 -18.527 -7.013 1.00 74.50 H new ATOM 0 HG23 ILE A 12 5.130 -18.752 -5.689 1.00 74.50 H new ATOM 0 HD11 ILE A 12 3.593 -16.045 -2.511 1.00 74.32 H new ATOM 0 HD12 ILE A 12 2.653 -15.573 -3.946 1.00 74.32 H new ATOM 0 HD13 ILE A 12 2.839 -17.293 -3.531 1.00 74.32 H new ATOM 190 N GLY A 13 7.080 -17.985 -7.154 1.00 72.10 N ATOM 191 CA GLY A 13 8.297 -18.736 -6.906 1.00 51.33 C ATOM 192 C GLY A 13 9.520 -17.845 -6.820 1.00 1.42 C ATOM 193 O GLY A 13 10.440 -18.115 -6.048 1.00 73.11 O ATOM 0 H GLY A 13 6.528 -18.313 -7.946 1.00 72.10 H new ATOM 0 HA2 GLY A 13 8.192 -19.295 -5.976 1.00 51.33 H new ATOM 0 HA3 GLY A 13 8.438 -19.466 -7.703 1.00 51.33 H new ATOM 197 N MET A 14 9.532 -16.780 -7.615 1.00 10.20 N ATOM 198 CA MET A 14 10.652 -15.846 -7.625 1.00 24.42 C ATOM 199 C MET A 14 10.559 -14.872 -6.455 1.00 31.54 C ATOM 200 O MET A 14 11.562 -14.298 -6.032 1.00 23.34 O ATOM 201 CB MET A 14 10.689 -15.074 -8.945 1.00 13.11 C ATOM 202 CG MET A 14 11.461 -15.785 -10.044 1.00 42.11 C ATOM 203 SD MET A 14 12.271 -14.639 -11.177 1.00 33.22 S ATOM 204 CE MET A 14 11.872 -15.385 -12.756 1.00 32.35 C ATOM 0 H MET A 14 8.779 -16.542 -8.261 1.00 10.20 H new ATOM 0 HA MET A 14 11.572 -16.421 -7.523 1.00 24.42 H new ATOM 0 HB2 MET A 14 9.668 -14.901 -9.284 1.00 13.11 H new ATOM 0 HB3 MET A 14 11.138 -14.096 -8.772 1.00 13.11 H new ATOM 0 HG2 MET A 14 12.211 -16.435 -9.594 1.00 42.11 H new ATOM 0 HG3 MET A 14 10.780 -16.425 -10.606 1.00 42.11 H new ATOM 0 HE1 MET A 14 12.305 -14.789 -13.560 1.00 32.35 H new ATOM 0 HE2 MET A 14 12.278 -16.396 -12.794 1.00 32.35 H new ATOM 0 HE3 MET A 14 10.789 -15.425 -12.877 1.00 32.35 H new ATOM 214 N TRP A 15 9.349 -14.691 -5.937 1.00 25.30 N ATOM 215 CA TRP A 15 9.126 -13.786 -4.815 1.00 61.04 C ATOM 216 C TRP A 15 10.105 -14.071 -3.682 1.00 63.31 C ATOM 217 O TRP A 15 10.918 -13.220 -3.323 1.00 4.54 O ATOM 218 CB TRP A 15 7.689 -13.914 -4.308 1.00 73.24 C ATOM 219 CG TRP A 15 7.335 -12.901 -3.262 1.00 42.34 C ATOM 220 CD1 TRP A 15 7.862 -11.649 -3.123 1.00 44.41 C ATOM 221 CD2 TRP A 15 6.378 -13.055 -2.209 1.00 10.41 C ATOM 222 NE1 TRP A 15 7.291 -11.015 -2.046 1.00 54.13 N ATOM 223 CE2 TRP A 15 6.376 -11.856 -1.469 1.00 42.22 C ATOM 224 CE3 TRP A 15 5.521 -14.087 -1.820 1.00 32.34 C ATOM 225 CZ2 TRP A 15 5.552 -11.665 -0.364 1.00 14.23 C ATOM 226 CZ3 TRP A 15 4.703 -13.896 -0.722 1.00 62.30 C ATOM 227 CH2 TRP A 15 4.723 -12.693 -0.005 1.00 14.31 C ATOM 0 H TRP A 15 8.508 -15.158 -6.276 1.00 25.30 H new ATOM 0 HA TRP A 15 9.291 -12.767 -5.165 1.00 61.04 H new ATOM 0 HB2 TRP A 15 7.004 -13.811 -5.150 1.00 73.24 H new ATOM 0 HB3 TRP A 15 7.543 -14.914 -3.899 1.00 73.24 H new ATOM 0 HD1 TRP A 15 8.617 -11.220 -3.765 1.00 44.41 H new ATOM 0 HE1 TRP A 15 7.512 -10.072 -1.728 1.00 54.13 H new ATOM 0 HE3 TRP A 15 5.498 -15.018 -2.367 1.00 32.34 H new ATOM 0 HZ2 TRP A 15 5.566 -10.738 0.191 1.00 14.23 H new ATOM 0 HZ3 TRP A 15 4.037 -14.688 -0.412 1.00 62.30 H new ATOM 0 HH2 TRP A 15 4.071 -12.574 0.848 1.00 14.31 H new ATOM 238 N TYR A 16 10.023 -15.273 -3.123 1.00 74.53 N ATOM 239 CA TYR A 16 10.901 -15.670 -2.029 1.00 13.42 C ATOM 240 C TYR A 16 12.363 -15.427 -2.389 1.00 3.45 C ATOM 241 O TYR A 16 13.118 -14.847 -1.608 1.00 51.13 O ATOM 242 CB TYR A 16 10.687 -17.144 -1.684 1.00 21.41 C ATOM 243 CG TYR A 16 10.804 -17.444 -0.206 1.00 53.24 C ATOM 244 CD1 TYR A 16 9.867 -16.956 0.697 1.00 22.50 C ATOM 245 CD2 TYR A 16 11.851 -18.213 0.286 1.00 15.13 C ATOM 246 CE1 TYR A 16 9.970 -17.227 2.048 1.00 51.21 C ATOM 247 CE2 TYR A 16 11.960 -18.489 1.635 1.00 24.53 C ATOM 248 CZ TYR A 16 11.018 -17.994 2.512 1.00 31.10 C ATOM 249 OH TYR A 16 11.125 -18.266 3.857 1.00 74.13 O ATOM 0 H TYR A 16 9.357 -15.990 -3.410 1.00 74.53 H new ATOM 0 HA TYR A 16 10.654 -15.061 -1.159 1.00 13.42 H new ATOM 0 HB2 TYR A 16 9.700 -17.450 -2.031 1.00 21.41 H new ATOM 0 HB3 TYR A 16 11.416 -17.745 -2.227 1.00 21.41 H new ATOM 0 HD1 TYR A 16 9.045 -16.355 0.337 1.00 22.50 H new ATOM 0 HD2 TYR A 16 12.592 -18.601 -0.397 1.00 15.13 H new ATOM 0 HE1 TYR A 16 9.234 -16.840 2.737 1.00 51.21 H new ATOM 0 HE2 TYR A 16 12.779 -19.090 2.001 1.00 24.53 H new ATOM 0 HH TYR A 16 11.918 -18.819 4.017 1.00 74.13 H new