USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 88 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 7 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 10 CYS SG : rot 10:sc= 0.429 USER MOD Single : A 12 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00285) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 54 N PRO A 5 -1.780 6.806 -0.828 1.00 0.00 N ATOM 55 CA PRO A 5 -0.423 6.735 -0.303 1.00 0.00 C ATOM 56 C PRO A 5 0.153 5.317 -0.297 1.00 0.00 C ATOM 57 O PRO A 5 1.181 5.083 -0.930 1.00 0.00 O ATOM 58 CB PRO A 5 -0.489 7.349 1.100 1.00 0.00 C ATOM 59 CG PRO A 5 -1.941 7.137 1.526 1.00 0.00 C ATOM 60 CD PRO A 5 -2.708 7.231 0.207 1.00 0.00 C ATOM 0 HA PRO A 5 0.265 7.284 -0.946 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.204 6.858 1.784 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.227 8.407 1.086 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -2.083 6.169 2.006 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -2.267 7.896 2.237 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -3.592 6.594 0.224 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.052 8.250 0.028 1.00 0.00 H new ATOM 68 N LEU A 6 -0.476 4.382 0.428 1.00 0.00 N ATOM 69 CA LEU A 6 0.043 3.030 0.622 1.00 0.00 C ATOM 70 C LEU A 6 -0.652 2.044 -0.321 1.00 0.00 C ATOM 71 O LEU A 6 -0.823 0.873 0.011 1.00 0.00 O ATOM 72 CB LEU A 6 -0.121 2.613 2.094 1.00 0.00 C ATOM 73 CG LEU A 6 0.390 3.640 3.118 1.00 0.00 C ATOM 74 CD1 LEU A 6 0.247 3.040 4.522 1.00 0.00 C ATOM 75 CD2 LEU A 6 1.850 4.038 2.869 1.00 0.00 C ATOM 0 H LEU A 6 -1.366 4.548 0.898 1.00 0.00 H new ATOM 0 HA LEU A 6 1.106 3.018 0.381 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.177 2.423 2.287 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.406 1.672 2.251 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.207 4.547 3.019 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.605 3.756 5.262 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.801 2.812 4.715 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.835 2.125 4.588 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.162 4.765 3.619 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.484 3.154 2.934 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.943 4.479 1.876 1.00 0.00 H new ATOM 87 N GLN A 7 -1.042 2.522 -1.507 1.00 0.00 N ATOM 88 CA GLN A 7 -1.740 1.744 -2.516 1.00 0.00 C ATOM 89 C GLN A 7 -0.772 0.743 -3.140 1.00 0.00 C ATOM 90 O GLN A 7 -1.065 -0.450 -3.195 1.00 0.00 O ATOM 91 CB GLN A 7 -2.322 2.718 -3.542 1.00 0.00 C ATOM 92 CG GLN A 7 -3.211 2.032 -4.585 1.00 0.00 C ATOM 93 CD GLN A 7 -3.857 3.051 -5.523 1.00 0.00 C ATOM 94 OE1 GLN A 7 -3.829 4.253 -5.264 1.00 0.00 O ATOM 95 NE2 GLN A 7 -4.446 2.577 -6.621 1.00 0.00 N ATOM 0 H GLN A 7 -0.873 3.487 -1.792 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.559 1.168 -2.086 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.903 3.480 -3.022 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.506 3.232 -4.050 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.616 1.327 -5.165 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.987 1.455 -4.081 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.450 1.574 -6.805 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.892 3.218 -7.277 1.00 0.00 H new ATOM 104 N TRP A 8 0.397 1.233 -3.570 1.00 0.00 N ATOM 105 CA TRP A 8 1.495 0.402 -4.046 1.00 0.00 C ATOM 106 C TRP A 8 1.950 -0.578 -2.960 1.00 0.00 C ATOM 107 O TRP A 8 2.262 -1.730 -3.248 1.00 0.00 O ATOM 108 CB TRP A 8 2.669 1.288 -4.484 1.00 0.00 C ATOM 109 CG TRP A 8 3.380 2.015 -3.379 1.00 0.00 C ATOM 110 CD1 TRP A 8 3.015 3.210 -2.864 1.00 0.00 C ATOM 111 CD2 TRP A 8 4.532 1.580 -2.592 1.00 0.00 C ATOM 112 NE1 TRP A 8 3.859 3.558 -1.832 1.00 0.00 N ATOM 113 CE2 TRP A 8 4.819 2.588 -1.624 1.00 0.00 C ATOM 114 CE3 TRP A 8 5.347 0.423 -2.573 1.00 0.00 C ATOM 115 CZ2 TRP A 8 5.875 2.470 -0.708 1.00 0.00 C ATOM 116 CZ3 TRP A 8 6.412 0.299 -1.661 1.00 0.00 C ATOM 117 CH2 TRP A 8 6.677 1.319 -0.732 1.00 0.00 C ATOM 0 H TRP A 8 0.604 2.232 -3.595 1.00 0.00 H new ATOM 0 HA TRP A 8 1.144 -0.177 -4.900 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.393 0.667 -5.011 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.299 2.023 -5.199 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.183 3.805 -3.211 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.784 4.420 -1.292 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.148 -0.378 -3.270 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.068 3.256 0.007 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.030 -0.587 -1.676 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.497 1.217 -0.037 1.00 0.00 H new ATOM 128 N LEU A 9 2.008 -0.110 -1.708 1.00 0.00 N ATOM 129 CA LEU A 9 2.493 -0.889 -0.580 1.00 0.00 C ATOM 130 C LEU A 9 1.529 -2.045 -0.313 1.00 0.00 C ATOM 131 O LEU A 9 1.963 -3.166 -0.066 1.00 0.00 O ATOM 132 CB LEU A 9 2.691 0.041 0.632 1.00 0.00 C ATOM 133 CG LEU A 9 4.010 -0.227 1.375 1.00 0.00 C ATOM 134 CD1 LEU A 9 4.380 0.963 2.268 1.00 0.00 C ATOM 135 CD2 LEU A 9 3.907 -1.477 2.247 1.00 0.00 C ATOM 0 H LEU A 9 1.714 0.833 -1.454 1.00 0.00 H new ATOM 0 HA LEU A 9 3.464 -1.334 -0.796 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.672 1.078 0.296 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.857 -0.086 1.323 1.00 0.00 H new ATOM 0 HG LEU A 9 4.781 -0.376 0.619 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.316 0.753 2.785 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.497 1.856 1.654 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.590 1.127 3.001 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.854 -1.642 2.760 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.114 -1.343 2.983 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.679 -2.340 1.621 1.00 0.00 H new ATOM 147 N CYS A 10 0.221 -1.789 -0.424 1.00 0.00 N ATOM 148 CA CYS A 10 -0.793 -2.823 -0.313 1.00 0.00 C ATOM 149 C CYS A 10 -0.710 -3.812 -1.477 1.00 0.00 C ATOM 150 O CYS A 10 -0.642 -5.016 -1.242 1.00 0.00 O ATOM 151 CB CYS A 10 -2.191 -2.209 -0.206 1.00 0.00 C ATOM 152 SG CYS A 10 -3.482 -3.464 -0.019 1.00 0.00 S ATOM 0 H CYS A 10 -0.156 -0.857 -0.593 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.601 -3.380 0.604 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.222 -1.529 0.646 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.393 -1.614 -1.096 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.933 -4.621 0.203 1.00 0.00 H new ATOM 157 N GLU A 11 -0.706 -3.317 -2.724 1.00 0.00 N ATOM 158 CA GLU A 11 -0.690 -4.172 -3.907 1.00 0.00 C ATOM 159 C GLU A 11 0.568 -5.047 -3.953 1.00 0.00 C ATOM 160 O GLU A 11 0.542 -6.129 -4.537 1.00 0.00 O ATOM 161 CB GLU A 11 -0.916 -3.344 -5.189 1.00 0.00 C ATOM 162 CG GLU A 11 0.344 -2.843 -5.912 1.00 0.00 C ATOM 163 CD GLU A 11 1.059 -3.915 -6.735 1.00 0.00 C ATOM 164 OE1 GLU A 11 0.381 -4.538 -7.581 1.00 0.00 O ATOM 165 OE2 GLU A 11 2.277 -4.086 -6.510 1.00 0.00 O ATOM 0 H GLU A 11 -0.714 -2.319 -2.934 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.527 -4.868 -3.843 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.493 -3.949 -5.889 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.529 -2.480 -4.933 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.069 -2.019 -6.570 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.039 -2.443 -5.174 1.00 0.00 H new ATOM 172 N LYS A 12 1.661 -4.579 -3.338 1.00 0.00 N ATOM 173 CA LYS A 12 2.927 -5.286 -3.250 1.00 0.00 C ATOM 174 C LYS A 12 2.918 -6.276 -2.079 1.00 0.00 C ATOM 175 O LYS A 12 3.003 -7.483 -2.296 1.00 0.00 O ATOM 176 CB LYS A 12 4.050 -4.250 -3.147 1.00 0.00 C ATOM 177 CG LYS A 12 5.431 -4.906 -3.194 1.00 0.00 C ATOM 178 CD LYS A 12 6.507 -3.823 -3.321 1.00 0.00 C ATOM 179 CE LYS A 12 7.905 -4.430 -3.210 1.00 0.00 C ATOM 180 NZ LYS A 12 8.241 -5.259 -4.381 1.00 0.00 N ATOM 0 H LYS A 12 1.681 -3.670 -2.877 1.00 0.00 H new ATOM 0 HA LYS A 12 3.094 -5.887 -4.144 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.960 -3.533 -3.963 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.945 -3.690 -2.218 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.597 -5.494 -2.291 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.490 -5.593 -4.038 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.403 -3.311 -4.278 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.368 -3.073 -2.542 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.640 -3.632 -3.108 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.966 -5.037 -2.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.204 -5.638 -4.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.565 -6.046 -4.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.192 -4.679 -5.243 1.00 0.00 H new ATOM 194 N TYR A 13 2.843 -5.768 -0.841 1.00 0.00 N ATOM 195 CA TYR A 13 3.026 -6.549 0.377 1.00 0.00 C ATOM 196 C TYR A 13 1.707 -7.128 0.889 1.00 0.00 C ATOM 197 O TYR A 13 1.614 -8.337 1.096 1.00 0.00 O ATOM 198 CB TYR A 13 3.689 -5.698 1.469 1.00 0.00 C ATOM 199 CG TYR A 13 5.135 -5.330 1.189 1.00 0.00 C ATOM 200 CD1 TYR A 13 5.450 -4.159 0.474 1.00 0.00 C ATOM 201 CD2 TYR A 13 6.173 -6.139 1.689 1.00 0.00 C ATOM 202 CE1 TYR A 13 6.792 -3.786 0.285 1.00 0.00 C ATOM 203 CE2 TYR A 13 7.515 -5.785 1.469 1.00 0.00 C ATOM 204 CZ TYR A 13 7.825 -4.601 0.776 1.00 0.00 C ATOM 205 OH TYR A 13 9.126 -4.244 0.578 1.00 0.00 O ATOM 0 H TYR A 13 2.649 -4.783 -0.661 1.00 0.00 H new ATOM 0 HA TYR A 13 3.680 -7.385 0.129 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.113 -4.782 1.598 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.642 -6.240 2.413 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.658 -3.546 0.070 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.937 -7.035 2.244 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.029 -2.872 -0.238 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.308 -6.422 1.832 1.00 0.00 H new ATOM 0 HH TYR A 13 9.715 -4.916 0.981 1.00 0.00 H new ATOM 215 N PHE A 14 0.699 -6.277 1.124 1.00 0.00 N ATOM 216 CA PHE A 14 -0.525 -6.682 1.811 1.00 0.00 C ATOM 217 C PHE A 14 -1.534 -7.193 0.779 1.00 0.00 C ATOM 218 O PHE A 14 -2.591 -6.601 0.570 1.00 0.00 O ATOM 219 CB PHE A 14 -1.081 -5.525 2.658 1.00 0.00 C ATOM 220 CG PHE A 14 -0.052 -4.687 3.398 1.00 0.00 C ATOM 221 CD1 PHE A 14 1.008 -5.293 4.102 1.00 0.00 C ATOM 222 CD2 PHE A 14 -0.150 -3.284 3.359 1.00 0.00 C ATOM 223 CE1 PHE A 14 1.975 -4.496 4.742 1.00 0.00 C ATOM 224 CE2 PHE A 14 0.815 -2.491 3.996 1.00 0.00 C ATOM 225 CZ PHE A 14 1.864 -3.095 4.709 1.00 0.00 C ATOM 0 H PHE A 14 0.713 -5.296 0.844 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.311 -7.495 2.505 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.655 -4.867 2.006 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.777 -5.937 3.388 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.078 -6.370 4.150 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.971 -2.816 2.837 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.802 -4.960 5.258 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.752 -1.414 3.938 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.585 -2.483 5.231 1.00 0.00 H new