USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 81 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 5 THR OG1 : rot 180:sc= 0.00933 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc=-0.00555 X(o=-0.0056,f=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= -1.37 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N LYS A 3 -1.924 -1.762 -4.029 1.00 0.00 N ATOM 33 CA LYS A 3 -2.952 -2.738 -3.707 1.00 0.00 C ATOM 34 C LYS A 3 -2.289 -4.077 -3.371 1.00 0.00 C ATOM 35 O LYS A 3 -1.411 -4.538 -4.097 1.00 0.00 O ATOM 36 CB LYS A 3 -3.979 -2.826 -4.837 1.00 0.00 C ATOM 37 CG LYS A 3 -4.660 -1.476 -5.066 1.00 0.00 C ATOM 38 CD LYS A 3 -5.746 -1.585 -6.138 1.00 0.00 C ATOM 39 CE LYS A 3 -5.762 -0.342 -7.031 1.00 0.00 C ATOM 40 NZ LYS A 3 -4.977 -0.578 -8.263 1.00 0.00 N ATOM 0 HA LYS A 3 -3.511 -2.428 -2.824 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.488 -3.150 -5.755 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.729 -3.579 -4.594 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -5.099 -1.123 -4.133 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.918 -0.737 -5.369 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.573 -2.472 -6.747 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -6.719 -1.709 -5.663 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -6.789 -0.087 -7.291 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.350 0.508 -6.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -4.999 0.275 -8.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -3.993 -0.799 -8.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.387 -1.376 -8.789 1.00 0.00 H new ATOM 54 N TRP A 4 -2.738 -4.662 -2.270 1.00 0.00 N ATOM 55 CA TRP A 4 -2.200 -5.938 -1.829 1.00 0.00 C ATOM 56 C TRP A 4 -3.377 -6.872 -1.540 1.00 0.00 C ATOM 57 O TRP A 4 -4.325 -6.490 -0.855 1.00 0.00 O ATOM 58 CB TRP A 4 -1.273 -5.756 -0.627 1.00 0.00 C ATOM 59 CG TRP A 4 -1.409 -4.398 0.065 1.00 0.00 C ATOM 60 CD1 TRP A 4 -1.134 -3.185 -0.436 1.00 0.00 C ATOM 61 CD2 TRP A 4 -1.869 -4.162 1.412 1.00 0.00 C ATOM 62 NE1 TRP A 4 -1.382 -2.190 0.486 1.00 0.00 N ATOM 63 CE2 TRP A 4 -1.844 -2.802 1.646 1.00 0.00 C ATOM 64 CE3 TRP A 4 -2.294 -5.067 2.401 1.00 0.00 C ATOM 65 CZ2 TRP A 4 -2.230 -2.226 2.862 1.00 0.00 C ATOM 66 CZ3 TRP A 4 -2.676 -4.475 3.611 1.00 0.00 C ATOM 67 CH2 TRP A 4 -2.656 -3.109 3.862 1.00 0.00 C ATOM 0 H TRP A 4 -3.468 -4.276 -1.671 1.00 0.00 H new ATOM 0 HA TRP A 4 -1.582 -6.386 -2.607 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.477 -6.544 0.098 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.241 -5.883 -0.955 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -0.765 -3.009 -1.436 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -1.251 -1.189 0.343 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.323 -6.135 2.240 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.201 -1.158 3.020 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.010 -5.126 4.405 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.968 -2.730 4.824 1.00 0.00 H new ATOM 78 N THR A 5 -3.279 -8.079 -2.077 1.00 0.00 N ATOM 79 CA THR A 5 -4.323 -9.071 -1.885 1.00 0.00 C ATOM 80 C THR A 5 -3.752 -10.324 -1.218 1.00 0.00 C ATOM 81 O THR A 5 -2.798 -10.918 -1.719 1.00 0.00 O ATOM 82 CB THR A 5 -4.969 -9.347 -3.245 1.00 0.00 C ATOM 83 OG1 THR A 5 -3.993 -8.911 -4.187 1.00 0.00 O ATOM 84 CG2 THR A 5 -6.175 -8.445 -3.513 1.00 0.00 C ATOM 0 H THR A 5 -2.492 -8.393 -2.645 1.00 0.00 H new ATOM 0 HA THR A 5 -5.097 -8.705 -1.210 1.00 0.00 H new ATOM 0 HB THR A 5 -5.278 -10.391 -3.296 1.00 0.00 H new ATOM 0 HG1 THR A 5 -4.329 -9.055 -5.096 1.00 0.00 H new ATOM 0 HG21 THR A 5 -6.596 -8.681 -4.490 1.00 0.00 H new ATOM 0 HG22 THR A 5 -6.930 -8.608 -2.744 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.860 -7.402 -3.497 1.00 0.00 H new ATOM 92 N TYR A 6 -4.361 -10.690 -0.101 1.00 0.00 N ATOM 93 CA TYR A 6 -3.926 -11.862 0.640 1.00 0.00 C ATOM 94 C TYR A 6 -5.121 -12.717 1.067 1.00 0.00 C ATOM 95 O TYR A 6 -5.984 -12.254 1.812 1.00 0.00 O ATOM 96 CB TYR A 6 -3.220 -11.333 1.890 1.00 0.00 C ATOM 97 CG TYR A 6 -3.202 -12.320 3.059 1.00 0.00 C ATOM 98 CD1 TYR A 6 -2.243 -13.311 3.112 1.00 0.00 C ATOM 99 CD2 TYR A 6 -4.145 -12.218 4.062 1.00 0.00 C ATOM 100 CE1 TYR A 6 -2.227 -14.239 4.213 1.00 0.00 C ATOM 101 CE2 TYR A 6 -4.128 -13.146 5.163 1.00 0.00 C ATOM 102 CZ TYR A 6 -3.170 -14.111 5.184 1.00 0.00 C ATOM 103 OH TYR A 6 -3.155 -14.987 6.223 1.00 0.00 O ATOM 0 H TYR A 6 -5.153 -10.196 0.310 1.00 0.00 H new ATOM 0 HA TYR A 6 -3.277 -12.485 0.025 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -2.194 -11.072 1.632 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -3.711 -10.414 2.211 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -1.505 -13.391 2.328 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.895 -11.442 4.021 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -1.482 -15.019 4.266 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.860 -13.077 5.954 1.00 0.00 H new ATOM 0 HH TYR A 6 -3.886 -14.774 6.841 1.00 0.00 H new ATOM 113 N ASN A 7 -5.133 -13.948 0.579 1.00 0.00 N ATOM 114 CA ASN A 7 -6.208 -14.870 0.901 1.00 0.00 C ATOM 115 C ASN A 7 -7.496 -14.404 0.218 1.00 0.00 C ATOM 116 O ASN A 7 -8.592 -14.788 0.626 1.00 0.00 O ATOM 117 CB ASN A 7 -6.462 -14.916 2.408 1.00 0.00 C ATOM 118 CG ASN A 7 -6.198 -16.315 2.967 1.00 0.00 C ATOM 119 OD1 ASN A 7 -5.067 -16.740 3.140 1.00 0.00 O ATOM 120 ND2 ASN A 7 -7.301 -17.007 3.238 1.00 0.00 N ATOM 0 H ASN A 7 -4.415 -14.329 -0.037 1.00 0.00 H new ATOM 0 HA ASN A 7 -5.916 -15.861 0.555 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -5.820 -14.193 2.911 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -7.492 -14.626 2.616 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -7.230 -17.953 3.614 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -8.218 -16.592 3.070 1.00 0.00 H new ATOM 127 N GLY A 8 -7.321 -13.585 -0.808 1.00 0.00 N ATOM 128 CA GLY A 8 -8.456 -13.063 -1.550 1.00 0.00 C ATOM 129 C GLY A 8 -8.945 -11.744 -0.948 1.00 0.00 C ATOM 130 O GLY A 8 -9.921 -11.165 -1.421 1.00 0.00 O ATOM 0 H GLY A 8 -6.411 -13.270 -1.143 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.174 -12.909 -2.592 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.266 -13.792 -1.543 1.00 0.00 H new ATOM 134 N ILE A 9 -8.244 -11.308 0.089 1.00 0.00 N ATOM 135 CA ILE A 9 -8.595 -10.068 0.762 1.00 0.00 C ATOM 136 C ILE A 9 -7.787 -8.919 0.157 1.00 0.00 C ATOM 137 O ILE A 9 -6.576 -8.834 0.358 1.00 0.00 O ATOM 138 CB ILE A 9 -8.423 -10.213 2.274 1.00 0.00 C ATOM 139 CG1 ILE A 9 -9.161 -11.448 2.795 1.00 0.00 C ATOM 140 CG2 ILE A 9 -8.858 -8.937 3.000 1.00 0.00 C ATOM 141 CD1 ILE A 9 -10.660 -11.175 2.931 1.00 0.00 C ATOM 0 H ILE A 9 -7.435 -11.791 0.480 1.00 0.00 H new ATOM 0 HA ILE A 9 -9.648 -9.833 0.606 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.363 -10.359 2.484 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -9.001 -12.285 2.116 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -8.752 -11.739 3.762 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -8.726 -9.066 4.074 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -8.251 -8.099 2.658 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -9.908 -8.736 2.785 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -11.160 -12.069 3.303 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -10.818 -10.353 3.630 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -11.071 -10.908 1.957 1.00 0.00 H new ATOM 153 N THR A 10 -8.489 -8.063 -0.570 1.00 0.00 N ATOM 154 CA THR A 10 -7.852 -6.922 -1.205 1.00 0.00 C ATOM 155 C THR A 10 -7.606 -5.810 -0.182 1.00 0.00 C ATOM 156 O THR A 10 -8.490 -5.483 0.609 1.00 0.00 O ATOM 157 CB THR A 10 -8.728 -6.482 -2.379 1.00 0.00 C ATOM 158 OG1 THR A 10 -8.898 -7.670 -3.149 1.00 0.00 O ATOM 159 CG2 THR A 10 -8.003 -5.525 -3.326 1.00 0.00 C ATOM 0 H THR A 10 -9.493 -8.137 -0.734 1.00 0.00 H new ATOM 0 HA THR A 10 -6.869 -7.186 -1.595 1.00 0.00 H new ATOM 0 HB THR A 10 -9.629 -6.001 -1.998 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.456 -7.476 -3.931 1.00 0.00 H new ATOM 0 HG21 THR A 10 -8.670 -5.245 -4.141 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.702 -4.631 -2.780 1.00 0.00 H new ATOM 0 HG23 THR A 10 -7.119 -6.016 -3.733 1.00 0.00 H new ATOM 167 N TYR A 11 -6.401 -5.261 -0.231 1.00 0.00 N ATOM 168 CA TYR A 11 -6.028 -4.194 0.683 1.00 0.00 C ATOM 169 C TYR A 11 -5.293 -3.073 -0.056 1.00 0.00 C ATOM 170 O TYR A 11 -4.102 -3.189 -0.339 1.00 0.00 O ATOM 171 CB TYR A 11 -5.078 -4.825 1.702 1.00 0.00 C ATOM 172 CG TYR A 11 -5.787 -5.488 2.886 1.00 0.00 C ATOM 173 CD1 TYR A 11 -6.837 -4.844 3.509 1.00 0.00 C ATOM 174 CD2 TYR A 11 -5.376 -6.728 3.330 1.00 0.00 C ATOM 175 CE1 TYR A 11 -7.503 -5.467 4.623 1.00 0.00 C ATOM 176 CE2 TYR A 11 -6.042 -7.352 4.443 1.00 0.00 C ATOM 177 CZ TYR A 11 -7.074 -6.690 5.036 1.00 0.00 C ATOM 178 OH TYR A 11 -7.703 -7.279 6.088 1.00 0.00 O ATOM 0 H TYR A 11 -5.671 -5.535 -0.889 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.913 -3.760 1.149 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.462 -5.569 1.197 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.404 -4.056 2.079 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -7.159 -3.874 3.161 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -4.554 -7.231 2.842 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.325 -4.974 5.120 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -5.731 -8.323 4.800 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.290 -8.149 6.270 1.00 0.00 H new ATOM 188 N GLU A 12 -6.035 -2.014 -0.346 1.00 0.00 N ATOM 189 CA GLU A 12 -5.468 -0.873 -1.046 1.00 0.00 C ATOM 190 C GLU A 12 -4.862 0.114 -0.047 1.00 0.00 C ATOM 191 O GLU A 12 -5.498 1.101 0.320 1.00 0.00 O ATOM 192 CB GLU A 12 -6.520 -0.190 -1.922 1.00 0.00 C ATOM 193 CG GLU A 12 -7.155 -1.187 -2.893 1.00 0.00 C ATOM 194 CD GLU A 12 -8.626 -1.429 -2.549 1.00 0.00 C ATOM 195 OE1 GLU A 12 -9.351 -0.418 -2.413 1.00 0.00 O ATOM 196 OE2 GLU A 12 -8.994 -2.617 -2.428 1.00 0.00 O ATOM 0 H GLU A 12 -7.023 -1.922 -0.109 1.00 0.00 H new ATOM 0 HA GLU A 12 -4.674 -1.231 -1.701 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.292 0.252 -1.292 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -6.060 0.625 -2.481 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.074 -0.809 -3.912 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -6.610 -2.130 -2.859 1.00 0.00 H new