USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=1 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=-0.00731 X(o=-0.0073,f=-0.0063) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 1.001 -4.575 -4.303 1.00 54.12 N ATOM 30 CA HIS A 3 1.376 -5.877 -3.763 1.00 51.21 C ATOM 31 C HIS A 3 1.745 -6.844 -4.884 1.00 4.13 C ATOM 32 O HIS A 3 1.389 -6.650 -6.046 1.00 61.42 O ATOM 33 CB HIS A 3 0.232 -6.456 -2.930 1.00 51.13 C ATOM 34 CG HIS A 3 0.344 -6.155 -1.467 1.00 53.44 C ATOM 35 ND1 HIS A 3 0.034 -7.071 -0.484 1.00 42.25 N ATOM 36 CD2 HIS A 3 0.736 -5.031 -0.822 1.00 54.04 C ATOM 37 CE1 HIS A 3 0.229 -6.523 0.702 1.00 61.22 C ATOM 38 NE2 HIS A 3 0.655 -5.286 0.525 1.00 43.44 N ATOM 0 HA HIS A 3 2.248 -5.740 -3.123 1.00 51.21 H new ATOM 0 HB2 HIS A 3 -0.713 -6.061 -3.302 1.00 51.13 H new ATOM 0 HB3 HIS A 3 0.203 -7.537 -3.069 1.00 51.13 H new ATOM 0 HD2 HIS A 3 1.053 -4.106 -1.281 1.00 54.04 H new ATOM 0 HE1 HIS A 3 0.067 -7.005 1.655 1.00 61.22 H new ATOM 0 HE2 HIS A 3 0.886 -4.627 1.268 1.00 43.44 H new ATOM 46 N PRO A 4 2.478 -7.910 -4.529 1.00 35.24 N ATOM 47 CA PRO A 4 2.911 -8.928 -5.490 1.00 24.31 C ATOM 48 C PRO A 4 1.750 -9.773 -6.003 1.00 24.53 C ATOM 49 O PRO A 4 1.612 -10.941 -5.640 1.00 10.10 O ATOM 50 CB PRO A 4 3.883 -9.790 -4.680 1.00 1.12 C ATOM 51 CG PRO A 4 3.457 -9.612 -3.263 1.00 50.24 C ATOM 52 CD PRO A 4 2.938 -8.204 -3.161 1.00 72.31 C ATOM 0 HA PRO A 4 3.354 -8.484 -6.381 1.00 24.31 H new ATOM 0 HB2 PRO A 4 3.829 -10.836 -4.981 1.00 1.12 H new ATOM 0 HB3 PRO A 4 4.914 -9.468 -4.827 1.00 1.12 H new ATOM 0 HG2 PRO A 4 2.685 -10.333 -2.994 1.00 50.24 H new ATOM 0 HG3 PRO A 4 4.293 -9.770 -2.581 1.00 50.24 H new ATOM 0 HD2 PRO A 4 2.126 -8.127 -2.439 1.00 72.31 H new ATOM 0 HD3 PRO A 4 3.716 -7.511 -2.841 1.00 72.31 H new ATOM 60 N GLY A 5 0.918 -9.176 -6.850 1.00 14.34 N ATOM 61 CA GLY A 5 -0.221 -9.889 -7.399 1.00 24.14 C ATOM 62 C GLY A 5 0.066 -10.473 -8.768 1.00 4.32 C ATOM 63 O GLY A 5 -0.550 -11.460 -9.172 1.00 4.43 O ATOM 0 H GLY A 5 1.012 -8.211 -7.166 1.00 14.34 H new ATOM 0 HA2 GLY A 5 -0.507 -10.691 -6.718 1.00 24.14 H new ATOM 0 HA3 GLY A 5 -1.072 -9.211 -7.468 1.00 24.14 H new ATOM 67 N HIS A 6 1.003 -9.861 -9.486 1.00 24.25 N ATOM 68 CA HIS A 6 1.370 -10.326 -10.819 1.00 0.24 C ATOM 69 C HIS A 6 2.243 -11.574 -10.738 1.00 21.42 C ATOM 70 O HIS A 6 2.132 -12.477 -11.568 1.00 62.15 O ATOM 71 CB HIS A 6 2.105 -9.224 -11.582 1.00 5.45 C ATOM 72 CG HIS A 6 2.556 -9.639 -12.948 1.00 72.22 C ATOM 73 ND1 HIS A 6 3.814 -10.142 -13.205 1.00 74.45 N ATOM 74 CD2 HIS A 6 1.907 -9.626 -14.136 1.00 44.42 C ATOM 75 CE1 HIS A 6 3.920 -10.419 -14.493 1.00 10.41 C ATOM 76 NE2 HIS A 6 2.777 -10.115 -15.080 1.00 54.42 N ATOM 0 H HIS A 6 1.521 -9.043 -9.167 1.00 24.25 H new ATOM 0 HA HIS A 6 0.454 -10.579 -11.353 1.00 0.24 H new ATOM 0 HB2 HIS A 6 1.450 -8.357 -11.672 1.00 5.45 H new ATOM 0 HB3 HIS A 6 2.973 -8.909 -11.002 1.00 5.45 H new ATOM 0 HD2 HIS A 6 0.894 -9.293 -14.309 1.00 44.42 H new ATOM 0 HE1 HIS A 6 4.793 -10.825 -14.982 1.00 10.41 H new ATOM 0 HE2 HIS A 6 2.573 -10.225 -16.073 1.00 54.42 H new ATOM 84 N LEU A 7 3.111 -11.619 -9.733 1.00 63.13 N ATOM 85 CA LEU A 7 4.004 -12.757 -9.544 1.00 45.11 C ATOM 86 C LEU A 7 3.289 -13.897 -8.826 1.00 5.10 C ATOM 87 O LEU A 7 3.793 -15.019 -8.763 1.00 40.32 O ATOM 88 CB LEU A 7 5.241 -12.333 -8.749 1.00 35.44 C ATOM 89 CG LEU A 7 4.974 -11.683 -7.390 1.00 63.35 C ATOM 90 CD1 LEU A 7 5.602 -12.503 -6.274 1.00 44.10 C ATOM 91 CD2 LEU A 7 5.503 -10.256 -7.369 1.00 70.55 C ATOM 0 H LEU A 7 3.215 -10.881 -9.037 1.00 63.13 H new ATOM 0 HA LEU A 7 4.315 -13.111 -10.527 1.00 45.11 H new ATOM 0 HB2 LEU A 7 5.867 -13.212 -8.593 1.00 35.44 H new ATOM 0 HB3 LEU A 7 5.817 -11.635 -9.356 1.00 35.44 H new ATOM 0 HG LEU A 7 3.897 -11.652 -7.228 1.00 63.35 H new ATOM 0 HD11 LEU A 7 5.402 -12.026 -5.315 1.00 44.10 H new ATOM 0 HD12 LEU A 7 5.176 -13.506 -6.276 1.00 44.10 H new ATOM 0 HD13 LEU A 7 6.679 -12.566 -6.430 1.00 44.10 H new ATOM 0 HD21 LEU A 7 5.305 -9.809 -6.395 1.00 70.55 H new ATOM 0 HD22 LEU A 7 6.577 -10.263 -7.553 1.00 70.55 H new ATOM 0 HD23 LEU A 7 5.006 -9.672 -8.144 1.00 70.55 H new ATOM 103 N LYS A 8 2.111 -13.603 -8.287 1.00 2.12 N ATOM 104 CA LYS A 8 1.324 -14.603 -7.576 1.00 13.02 C ATOM 105 C LYS A 8 1.430 -15.964 -8.257 1.00 12.15 C ATOM 106 O LYS A 8 1.408 -17.002 -7.597 1.00 21.10 O ATOM 107 CB LYS A 8 -0.142 -14.170 -7.503 1.00 74.20 C ATOM 108 CG LYS A 8 -0.470 -13.333 -6.278 1.00 65.35 C ATOM 109 CD LYS A 8 -1.091 -14.176 -5.177 1.00 53.42 C ATOM 110 CE LYS A 8 -1.844 -13.315 -4.175 1.00 15.42 C ATOM 111 NZ LYS A 8 -0.919 -12.572 -3.276 1.00 4.33 N ATOM 0 H LYS A 8 1.680 -12.679 -8.329 1.00 2.12 H new ATOM 0 HA LYS A 8 1.722 -14.691 -6.565 1.00 13.02 H new ATOM 0 HB2 LYS A 8 -0.389 -13.600 -8.399 1.00 74.20 H new ATOM 0 HB3 LYS A 8 -0.775 -15.058 -7.506 1.00 74.20 H new ATOM 0 HG2 LYS A 8 0.438 -12.859 -5.906 1.00 65.35 H new ATOM 0 HG3 LYS A 8 -1.156 -12.533 -6.556 1.00 65.35 H new ATOM 0 HD2 LYS A 8 -1.772 -14.906 -5.616 1.00 53.42 H new ATOM 0 HD3 LYS A 8 -0.311 -14.737 -4.663 1.00 53.42 H new ATOM 0 HE2 LYS A 8 -2.478 -12.607 -4.709 1.00 15.42 H new ATOM 0 HE3 LYS A 8 -2.503 -13.945 -3.578 1.00 15.42 H new ATOM 0 HZ1 LYS A 8 -1.471 -11.997 -2.608 1.00 4.33 H new ATOM 0 HZ2 LYS A 8 -0.331 -13.248 -2.747 1.00 4.33 H new ATOM 0 HZ3 LYS A 8 -0.307 -11.951 -3.844 1.00 4.33 H new ATOM 125 N GLY A 9 1.546 -15.951 -9.581 1.00 42.31 N ATOM 126 CA GLY A 9 1.655 -17.190 -10.328 1.00 44.25 C ATOM 127 C GLY A 9 2.904 -17.973 -9.973 1.00 74.11 C ATOM 128 O GLY A 9 3.097 -18.355 -8.819 1.00 2.12 O ATOM 0 H GLY A 9 1.566 -15.104 -10.150 1.00 42.31 H new ATOM 0 HA2 GLY A 9 0.777 -17.806 -10.135 1.00 44.25 H new ATOM 0 HA3 GLY A 9 1.660 -16.968 -11.395 1.00 44.25 H new ATOM 132 N ARG A 10 3.752 -18.215 -10.967 1.00 53.13 N ATOM 133 CA ARG A 10 4.986 -18.961 -10.754 1.00 42.41 C ATOM 134 C ARG A 10 6.088 -18.048 -10.225 1.00 45.52 C ATOM 135 O ARG A 10 6.941 -18.475 -9.447 1.00 54.31 O ATOM 136 CB ARG A 10 5.439 -19.622 -12.057 1.00 32.41 C ATOM 137 CG ARG A 10 5.169 -21.117 -12.106 1.00 61.44 C ATOM 138 CD ARG A 10 5.435 -21.686 -13.492 1.00 12.15 C ATOM 139 NE ARG A 10 4.561 -21.096 -14.502 1.00 74.40 N ATOM 140 CZ ARG A 10 4.525 -21.498 -15.768 1.00 34.44 C ATOM 141 NH1 ARG A 10 5.309 -22.486 -16.175 1.00 65.14 N ATOM 142 NH2 ARG A 10 3.702 -20.912 -16.628 1.00 70.31 N ATOM 0 H ARG A 10 3.607 -17.905 -11.928 1.00 53.13 H new ATOM 0 HA ARG A 10 4.790 -19.734 -10.011 1.00 42.41 H new ATOM 0 HB2 ARG A 10 4.932 -19.142 -12.894 1.00 32.41 H new ATOM 0 HB3 ARG A 10 6.507 -19.449 -12.190 1.00 32.41 H new ATOM 0 HG2 ARG A 10 5.798 -21.626 -11.376 1.00 61.44 H new ATOM 0 HG3 ARG A 10 4.134 -21.310 -11.825 1.00 61.44 H new ATOM 0 HD2 ARG A 10 6.475 -21.507 -13.764 1.00 12.15 H new ATOM 0 HD3 ARG A 10 5.291 -22.766 -13.474 1.00 12.15 H new ATOM 0 HE ARG A 10 3.945 -20.334 -14.220 1.00 74.40 H new ATOM 0 HH11 ARG A 10 5.942 -22.940 -15.516 1.00 65.14 H new ATOM 0 HH12 ARG A 10 5.280 -22.793 -17.147 1.00 65.14 H new ATOM 0 HH21 ARG A 10 3.096 -20.152 -16.318 1.00 70.31 H new ATOM 0 HH22 ARG A 10 3.675 -21.221 -17.600 1.00 70.31 H new ATOM 156 N GLU A 11 6.064 -16.789 -10.654 1.00 23.41 N ATOM 157 CA GLU A 11 7.063 -15.817 -10.224 1.00 73.42 C ATOM 158 C GLU A 11 7.109 -15.722 -8.702 1.00 12.31 C ATOM 159 O GLU A 11 8.105 -15.281 -8.127 1.00 71.32 O ATOM 160 CB GLU A 11 6.759 -14.443 -10.824 1.00 3.45 C ATOM 161 CG GLU A 11 7.531 -14.151 -12.100 1.00 34.41 C ATOM 162 CD GLU A 11 7.466 -15.294 -13.094 1.00 71.42 C ATOM 163 OE1 GLU A 11 6.382 -15.517 -13.673 1.00 63.41 O ATOM 164 OE2 GLU A 11 8.500 -15.966 -13.293 1.00 41.13 O ATOM 0 H GLU A 11 5.365 -16.419 -11.298 1.00 23.41 H new ATOM 0 HA GLU A 11 8.037 -16.153 -10.579 1.00 73.42 H new ATOM 0 HB2 GLU A 11 5.691 -14.375 -11.032 1.00 3.45 H new ATOM 0 HB3 GLU A 11 6.990 -13.675 -10.086 1.00 3.45 H new ATOM 0 HG2 GLU A 11 7.132 -13.248 -12.563 1.00 34.41 H new ATOM 0 HG3 GLU A 11 8.573 -13.949 -11.852 1.00 34.41 H new ATOM 171 N ILE A 12 6.024 -16.137 -8.056 1.00 4.42 N ATOM 172 CA ILE A 12 5.941 -16.098 -6.601 1.00 61.31 C ATOM 173 C ILE A 12 7.168 -16.740 -5.963 1.00 62.51 C ATOM 174 O ILE A 12 7.528 -16.426 -4.830 1.00 1.44 O ATOM 175 CB ILE A 12 4.677 -16.815 -6.091 1.00 12.54 C ATOM 176 CG1 ILE A 12 4.521 -16.607 -4.583 1.00 34.33 C ATOM 177 CG2 ILE A 12 4.738 -18.298 -6.423 1.00 55.24 C ATOM 178 CD1 ILE A 12 3.189 -17.079 -4.043 1.00 14.12 C ATOM 0 H ILE A 12 5.191 -16.504 -8.517 1.00 4.42 H new ATOM 0 HA ILE A 12 5.894 -15.047 -6.315 1.00 61.31 H new ATOM 0 HB ILE A 12 3.808 -16.387 -6.590 1.00 12.54 H new ATOM 0 HG12 ILE A 12 5.322 -17.137 -4.067 1.00 34.33 H new ATOM 0 HG13 ILE A 12 4.641 -15.548 -4.356 1.00 34.33 H new ATOM 0 HG21 ILE A 12 3.837 -18.790 -6.056 1.00 55.24 H new ATOM 0 HG22 ILE A 12 4.807 -18.426 -7.503 1.00 55.24 H new ATOM 0 HG23 ILE A 12 5.613 -18.741 -5.948 1.00 55.24 H new ATOM 0 HD11 ILE A 12 3.148 -16.901 -2.968 1.00 14.12 H new ATOM 0 HD12 ILE A 12 2.383 -16.532 -4.533 1.00 14.12 H new ATOM 0 HD13 ILE A 12 3.074 -18.145 -4.238 1.00 14.12 H new ATOM 190 N GLY A 13 7.809 -17.643 -6.701 1.00 14.42 N ATOM 191 CA GLY A 13 8.990 -18.314 -6.191 1.00 40.14 C ATOM 192 C GLY A 13 10.040 -17.341 -5.692 1.00 71.14 C ATOM 193 O GLY A 13 10.750 -17.625 -4.728 1.00 51.31 O ATOM 0 H GLY A 13 7.531 -17.921 -7.642 1.00 14.42 H new ATOM 0 HA2 GLY A 13 8.702 -18.981 -5.379 1.00 40.14 H new ATOM 0 HA3 GLY A 13 9.419 -18.935 -6.977 1.00 40.14 H new ATOM 197 N MET A 14 10.140 -16.191 -6.351 1.00 72.34 N ATOM 198 CA MET A 14 11.112 -15.174 -5.969 1.00 15.53 C ATOM 199 C MET A 14 10.609 -14.363 -4.778 1.00 44.22 C ATOM 200 O MET A 14 11.398 -13.762 -4.048 1.00 54.33 O ATOM 201 CB MET A 14 11.400 -14.244 -7.149 1.00 14.41 C ATOM 202 CG MET A 14 12.689 -13.452 -6.998 1.00 72.35 C ATOM 203 SD MET A 14 14.118 -14.317 -7.677 1.00 71.31 S ATOM 204 CE MET A 14 14.324 -13.459 -9.236 1.00 21.42 C ATOM 0 H MET A 14 9.560 -15.941 -7.152 1.00 72.34 H new ATOM 0 HA MET A 14 12.034 -15.678 -5.680 1.00 15.53 H new ATOM 0 HB2 MET A 14 11.452 -14.836 -8.063 1.00 14.41 H new ATOM 0 HB3 MET A 14 10.568 -13.550 -7.265 1.00 14.41 H new ATOM 0 HG2 MET A 14 12.580 -12.489 -7.498 1.00 72.35 H new ATOM 0 HG3 MET A 14 12.862 -13.245 -5.942 1.00 72.35 H new ATOM 0 HE1 MET A 14 15.172 -13.881 -9.774 1.00 21.42 H new ATOM 0 HE2 MET A 14 13.421 -13.572 -9.836 1.00 21.42 H new ATOM 0 HE3 MET A 14 14.504 -12.401 -9.048 1.00 21.42 H new ATOM 214 N TRP A 15 9.295 -14.351 -4.589 1.00 50.40 N ATOM 215 CA TRP A 15 8.689 -13.613 -3.487 1.00 15.33 C ATOM 216 C TRP A 15 9.368 -13.953 -2.165 1.00 3.41 C ATOM 217 O TRP A 15 9.959 -13.086 -1.519 1.00 72.51 O ATOM 218 CB TRP A 15 7.193 -13.923 -3.400 1.00 2.21 C ATOM 219 CG TRP A 15 6.443 -12.985 -2.503 1.00 23.34 C ATOM 220 CD1 TRP A 15 6.782 -11.699 -2.195 1.00 51.51 C ATOM 221 CD2 TRP A 15 5.230 -13.263 -1.796 1.00 15.22 C ATOM 222 NE1 TRP A 15 5.852 -11.159 -1.340 1.00 33.35 N ATOM 223 CE2 TRP A 15 4.889 -12.098 -1.080 1.00 72.30 C ATOM 224 CE3 TRP A 15 4.396 -14.380 -1.699 1.00 63.45 C ATOM 225 CZ2 TRP A 15 3.752 -12.023 -0.279 1.00 41.15 C ATOM 226 CZ3 TRP A 15 3.269 -14.304 -0.904 1.00 73.12 C ATOM 227 CH2 TRP A 15 2.954 -13.132 -0.203 1.00 64.24 C ATOM 0 H TRP A 15 8.629 -14.844 -5.184 1.00 50.40 H new ATOM 0 HA TRP A 15 8.822 -12.548 -3.679 1.00 15.33 H new ATOM 0 HB2 TRP A 15 6.762 -13.881 -4.400 1.00 2.21 H new ATOM 0 HB3 TRP A 15 7.061 -14.943 -3.039 1.00 2.21 H new ATOM 0 HD1 TRP A 15 7.653 -11.182 -2.569 1.00 51.51 H new ATOM 0 HE1 TRP A 15 5.875 -10.213 -0.960 1.00 33.35 H new ATOM 0 HE3 TRP A 15 4.629 -15.287 -2.237 1.00 63.45 H new ATOM 0 HZ2 TRP A 15 3.509 -11.121 0.263 1.00 41.15 H new ATOM 0 HZ3 TRP A 15 2.619 -15.163 -0.821 1.00 73.12 H new ATOM 0 HH2 TRP A 15 2.064 -13.104 0.409 1.00 64.24 H new ATOM 238 N TYR A 16 9.282 -15.217 -1.768 1.00 73.32 N ATOM 239 CA TYR A 16 9.887 -15.670 -0.522 1.00 21.54 C ATOM 240 C TYR A 16 11.371 -15.321 -0.478 1.00 45.31 C ATOM 241 O TYR A 16 11.854 -14.733 0.490 1.00 61.25 O ATOM 242 CB TYR A 16 9.703 -17.180 -0.360 1.00 35.32 C ATOM 243 CG TYR A 16 9.332 -17.598 1.045 1.00 2.13 C ATOM 244 CD1 TYR A 16 8.145 -17.171 1.628 1.00 50.03 C ATOM 245 CD2 TYR A 16 10.169 -18.418 1.791 1.00 65.40 C ATOM 246 CE1 TYR A 16 7.803 -17.549 2.912 1.00 74.35 C ATOM 247 CE2 TYR A 16 9.835 -18.803 3.075 1.00 55.02 C ATOM 248 CZ TYR A 16 8.650 -18.366 3.631 1.00 44.23 C ATOM 249 OH TYR A 16 8.314 -18.745 4.910 1.00 72.51 O ATOM 0 H TYR A 16 8.799 -15.947 -2.292 1.00 73.32 H new ATOM 0 HA TYR A 16 9.387 -15.159 0.301 1.00 21.54 H new ATOM 0 HB2 TYR A 16 8.928 -17.519 -1.047 1.00 35.32 H new ATOM 0 HB3 TYR A 16 10.626 -17.683 -0.648 1.00 35.32 H new ATOM 0 HD1 TYR A 16 7.478 -16.533 1.068 1.00 50.03 H new ATOM 0 HD2 TYR A 16 11.098 -18.761 1.359 1.00 65.40 H new ATOM 0 HE1 TYR A 16 6.877 -17.207 3.350 1.00 74.35 H new ATOM 0 HE2 TYR A 16 10.497 -19.442 3.640 1.00 55.02 H new ATOM 0 HH TYR A 16 9.017 -19.321 5.276 1.00 72.51 H new