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= -0.233 X(o=-0.23,f=-0.005) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 MET CE :methyl -151:sc= -0.253 (180deg=-0.985) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N HIS A 3 1.504 -4.714 -3.727 1.00 53.25 N ATOM 30 CA HIS A 3 1.877 -6.056 -3.295 1.00 42.22 C ATOM 31 C HIS A 3 2.134 -6.962 -4.496 1.00 2.52 C ATOM 32 O HIS A 3 1.700 -6.688 -5.615 1.00 0.41 O ATOM 33 CB HIS A 3 0.780 -6.655 -2.415 1.00 73.03 C ATOM 34 CG HIS A 3 0.980 -6.402 -0.953 1.00 31.23 C ATOM 35 ND1 HIS A 3 0.032 -5.794 -0.157 1.00 73.33 N ATOM 36 CD2 HIS A 3 2.027 -6.681 -0.141 1.00 50.53 C ATOM 37 CE1 HIS A 3 0.487 -5.708 1.080 1.00 65.04 C ATOM 38 NE2 HIS A 3 1.696 -6.239 1.116 1.00 23.13 N ATOM 0 HA HIS A 3 2.797 -5.981 -2.715 1.00 42.22 H new ATOM 0 HB2 HIS A 3 -0.183 -6.243 -2.718 1.00 73.03 H new ATOM 0 HB3 HIS A 3 0.735 -7.731 -2.586 1.00 73.03 H new ATOM 0 HD2 HIS A 3 2.950 -7.162 -0.429 1.00 50.53 H new ATOM 0 HE1 HIS A 3 -0.040 -5.277 1.919 1.00 65.04 H new ATOM 0 HE2 HIS A 3 2.288 -6.309 1.944 1.00 23.13 H new ATOM 46 N PRO A 4 2.857 -8.066 -4.260 1.00 65.34 N ATOM 47 CA PRO A 4 3.189 -9.034 -5.310 1.00 73.33 C ATOM 48 C PRO A 4 1.968 -9.816 -5.784 1.00 41.22 C ATOM 49 O PRO A 4 1.778 -10.974 -5.414 1.00 43.32 O ATOM 50 CB PRO A 4 4.190 -9.969 -4.628 1.00 23.13 C ATOM 51 CG PRO A 4 3.874 -9.867 -3.175 1.00 63.43 C ATOM 52 CD PRO A 4 3.407 -8.456 -2.951 1.00 41.10 C ATOM 0 HA PRO A 4 3.580 -8.547 -6.203 1.00 73.33 H new ATOM 0 HB2 PRO A 4 4.082 -10.993 -4.986 1.00 23.13 H new ATOM 0 HB3 PRO A 4 5.217 -9.666 -4.832 1.00 23.13 H new ATOM 0 HG2 PRO A 4 3.102 -10.583 -2.892 1.00 63.43 H new ATOM 0 HG3 PRO A 4 4.752 -10.088 -2.568 1.00 63.43 H new ATOM 0 HD2 PRO A 4 2.652 -8.402 -2.166 1.00 41.10 H new ATOM 0 HD3 PRO A 4 4.227 -7.804 -2.650 1.00 41.10 H new ATOM 60 N GLY A 5 1.143 -9.175 -6.606 1.00 53.50 N ATOM 61 CA GLY A 5 -0.049 -9.826 -7.117 1.00 52.22 C ATOM 62 C GLY A 5 0.169 -10.445 -8.483 1.00 41.04 C ATOM 63 O GLY A 5 -0.450 -11.454 -8.822 1.00 20.31 O ATOM 0 H GLY A 5 1.279 -8.216 -6.927 1.00 53.50 H new ATOM 0 HA2 GLY A 5 -0.365 -10.600 -6.417 1.00 52.22 H new ATOM 0 HA3 GLY A 5 -0.859 -9.099 -7.176 1.00 52.22 H new ATOM 67 N HIS A 6 1.051 -9.839 -9.272 1.00 51.22 N ATOM 68 CA HIS A 6 1.348 -10.337 -10.611 1.00 5.35 C ATOM 69 C HIS A 6 2.216 -11.590 -10.543 1.00 43.35 C ATOM 70 O HIS A 6 2.047 -12.518 -11.336 1.00 4.33 O ATOM 71 CB HIS A 6 2.053 -9.258 -11.434 1.00 13.11 C ATOM 72 CG HIS A 6 1.943 -9.466 -12.913 1.00 74.10 C ATOM 73 ND1 HIS A 6 2.977 -9.953 -13.684 1.00 21.45 N ATOM 74 CD2 HIS A 6 0.911 -9.252 -13.763 1.00 2.31 C ATOM 75 CE1 HIS A 6 2.587 -10.028 -14.944 1.00 24.14 C ATOM 76 NE2 HIS A 6 1.337 -9.608 -15.019 1.00 23.54 N ATOM 0 H HIS A 6 1.572 -9.003 -9.008 1.00 51.22 H new ATOM 0 HA HIS A 6 0.406 -10.594 -11.095 1.00 5.35 H new ATOM 0 HB2 HIS A 6 1.632 -8.285 -11.180 1.00 13.11 H new ATOM 0 HB3 HIS A 6 3.107 -9.231 -11.156 1.00 13.11 H new ATOM 0 HD2 HIS A 6 -0.066 -8.872 -13.502 1.00 2.31 H new ATOM 0 HE1 HIS A 6 3.188 -10.374 -15.772 1.00 24.14 H new ATOM 0 HE2 HIS A 6 0.779 -9.556 -15.871 1.00 23.54 H new ATOM 84 N LEU A 7 3.145 -11.610 -9.594 1.00 44.23 N ATOM 85 CA LEU A 7 4.041 -12.749 -9.424 1.00 51.20 C ATOM 86 C LEU A 7 3.380 -13.841 -8.590 1.00 33.32 C ATOM 87 O LEU A 7 3.873 -14.967 -8.517 1.00 45.21 O ATOM 88 CB LEU A 7 5.345 -12.303 -8.760 1.00 13.10 C ATOM 89 CG LEU A 7 5.203 -11.581 -7.419 1.00 74.15 C ATOM 90 CD1 LEU A 7 5.819 -12.406 -6.301 1.00 23.42 C ATOM 91 CD2 LEU A 7 5.845 -10.203 -7.485 1.00 23.31 C ATOM 0 H LEU A 7 3.298 -10.851 -8.930 1.00 44.23 H new ATOM 0 HA LEU A 7 4.264 -13.155 -10.411 1.00 51.20 H new ATOM 0 HB2 LEU A 7 5.973 -13.182 -8.612 1.00 13.10 H new ATOM 0 HB3 LEU A 7 5.874 -11.645 -9.450 1.00 13.10 H new ATOM 0 HG LEU A 7 4.141 -11.455 -7.206 1.00 74.15 H new ATOM 0 HD11 LEU A 7 5.708 -11.876 -5.355 1.00 23.42 H new ATOM 0 HD12 LEU A 7 5.313 -13.370 -6.239 1.00 23.42 H new ATOM 0 HD13 LEU A 7 6.878 -12.564 -6.507 1.00 23.42 H new ATOM 0 HD21 LEU A 7 5.735 -9.704 -6.522 1.00 23.31 H new ATOM 0 HD22 LEU A 7 6.904 -10.306 -7.721 1.00 23.31 H new ATOM 0 HD23 LEU A 7 5.357 -9.611 -8.259 1.00 23.31 H new ATOM 103 N LYS A 8 2.258 -13.503 -7.963 1.00 2.31 N ATOM 104 CA LYS A 8 1.526 -14.455 -7.136 1.00 51.41 C ATOM 105 C LYS A 8 1.541 -15.845 -7.764 1.00 11.31 C ATOM 106 O LYS A 8 1.545 -16.854 -7.060 1.00 43.04 O ATOM 107 CB LYS A 8 0.082 -13.987 -6.941 1.00 52.03 C ATOM 108 CG LYS A 8 -0.802 -14.222 -8.154 1.00 14.52 C ATOM 109 CD LYS A 8 -1.512 -15.563 -8.076 1.00 25.13 C ATOM 110 CE LYS A 8 -2.884 -15.507 -8.728 1.00 52.24 C ATOM 111 NZ LYS A 8 -2.791 -15.461 -10.214 1.00 5.11 N ATOM 0 H LYS A 8 1.836 -12.576 -8.012 1.00 2.31 H new ATOM 0 HA LYS A 8 2.018 -14.509 -6.165 1.00 51.41 H new ATOM 0 HB2 LYS A 8 -0.347 -14.506 -6.083 1.00 52.03 H new ATOM 0 HB3 LYS A 8 0.083 -12.923 -6.703 1.00 52.03 H new ATOM 0 HG2 LYS A 8 -1.539 -13.423 -8.228 1.00 14.52 H new ATOM 0 HG3 LYS A 8 -0.197 -14.182 -9.060 1.00 14.52 H new ATOM 0 HD2 LYS A 8 -0.906 -16.325 -8.566 1.00 25.13 H new ATOM 0 HD3 LYS A 8 -1.616 -15.860 -7.033 1.00 25.13 H new ATOM 0 HE2 LYS A 8 -3.465 -16.379 -8.427 1.00 52.24 H new ATOM 0 HE3 LYS A 8 -3.420 -14.628 -8.370 1.00 52.24 H new ATOM 0 HZ1 LYS A 8 -3.747 -15.424 -10.621 1.00 5.11 H new ATOM 0 HZ2 LYS A 8 -2.259 -14.615 -10.503 1.00 5.11 H new ATOM 0 HZ3 LYS A 8 -2.302 -16.312 -10.558 1.00 5.11 H new ATOM 125 N GLY A 9 1.550 -15.889 -9.093 1.00 21.22 N ATOM 126 CA GLY A 9 1.566 -17.161 -9.792 1.00 41.43 C ATOM 127 C GLY A 9 2.819 -17.964 -9.506 1.00 61.11 C ATOM 128 O GLY A 9 3.079 -18.335 -8.361 1.00 52.22 O ATOM 0 H GLY A 9 1.547 -15.067 -9.697 1.00 21.22 H new ATOM 0 HA2 GLY A 9 0.691 -17.743 -9.501 1.00 41.43 H new ATOM 0 HA3 GLY A 9 1.489 -16.984 -10.865 1.00 41.43 H new ATOM 132 N ARG A 10 3.597 -18.236 -10.549 1.00 2.52 N ATOM 133 CA ARG A 10 4.828 -19.003 -10.404 1.00 62.11 C ATOM 134 C ARG A 10 5.982 -18.103 -9.971 1.00 62.43 C ATOM 135 O ARG A 10 6.858 -18.522 -9.215 1.00 72.30 O ATOM 136 CB ARG A 10 5.177 -19.700 -11.720 1.00 62.43 C ATOM 137 CG ARG A 10 4.844 -21.183 -11.731 1.00 31.31 C ATOM 138 CD ARG A 10 3.381 -21.423 -12.071 1.00 22.15 C ATOM 139 NE ARG A 10 3.092 -21.143 -13.474 1.00 42.14 N ATOM 140 CZ ARG A 10 1.897 -21.316 -14.027 1.00 52.43 C ATOM 141 NH1 ARG A 10 0.884 -21.765 -13.299 1.00 3.13 N ATOM 142 NH2 ARG A 10 1.712 -21.038 -15.312 1.00 22.23 N ATOM 0 H ARG A 10 3.396 -17.937 -11.503 1.00 2.52 H new ATOM 0 HA ARG A 10 4.668 -19.756 -9.633 1.00 62.11 H new ATOM 0 HB2 ARG A 10 4.642 -19.210 -12.534 1.00 62.43 H new ATOM 0 HB3 ARG A 10 6.242 -19.574 -11.917 1.00 62.43 H new ATOM 0 HG2 ARG A 10 5.476 -21.694 -12.458 1.00 31.31 H new ATOM 0 HG3 ARG A 10 5.067 -21.614 -10.755 1.00 31.31 H new ATOM 0 HD2 ARG A 10 3.122 -22.458 -11.847 1.00 22.15 H new ATOM 0 HD3 ARG A 10 2.754 -20.794 -11.439 1.00 22.15 H new ATOM 0 HE ARG A 10 3.849 -20.795 -14.062 1.00 42.14 H new ATOM 0 HH11 ARG A 10 1.021 -21.979 -12.311 1.00 3.13 H new ATOM 0 HH12 ARG A 10 -0.033 -21.897 -13.727 1.00 3.13 H new ATOM 0 HH21 ARG A 10 2.488 -20.691 -15.876 1.00 22.23 H new ATOM 0 HH22 ARG A 10 0.794 -21.171 -15.736 1.00 22.23 H new ATOM 156 N GLU A 11 5.975 -16.866 -10.457 1.00 45.10 N ATOM 157 CA GLU A 11 7.023 -15.908 -10.121 1.00 34.41 C ATOM 158 C GLU A 11 7.158 -15.758 -8.608 1.00 74.53 C ATOM 159 O GLU A 11 8.198 -15.332 -8.107 1.00 2.02 O ATOM 160 CB GLU A 11 6.723 -14.548 -10.755 1.00 22.24 C ATOM 161 CG GLU A 11 7.372 -14.354 -12.115 1.00 23.34 C ATOM 162 CD GLU A 11 7.093 -15.504 -13.063 1.00 42.25 C ATOM 163 OE1 GLU A 11 5.914 -15.704 -13.423 1.00 64.21 O ATOM 164 OE2 GLU A 11 8.055 -16.203 -13.446 1.00 52.24 O ATOM 0 H GLU A 11 5.257 -16.504 -11.084 1.00 45.10 H new ATOM 0 HA GLU A 11 7.966 -16.285 -10.517 1.00 34.41 H new ATOM 0 HB2 GLU A 11 5.644 -14.434 -10.857 1.00 22.24 H new ATOM 0 HB3 GLU A 11 7.064 -13.760 -10.083 1.00 22.24 H new ATOM 0 HG2 GLU A 11 7.009 -13.427 -12.558 1.00 23.34 H new ATOM 0 HG3 GLU A 11 8.449 -14.246 -11.988 1.00 23.34 H new ATOM 171 N ILE A 12 6.098 -16.111 -7.888 1.00 24.41 N ATOM 172 CA ILE A 12 6.098 -16.017 -6.433 1.00 45.24 C ATOM 173 C ILE A 12 7.346 -16.664 -5.840 1.00 54.45 C ATOM 174 O ILE A 12 7.781 -16.309 -4.746 1.00 34.44 O ATOM 175 CB ILE A 12 4.850 -16.683 -5.826 1.00 30.22 C ATOM 176 CG1 ILE A 12 4.767 -16.390 -4.326 1.00 42.04 C ATOM 177 CG2 ILE A 12 4.875 -18.184 -6.077 1.00 3.50 C ATOM 178 CD1 ILE A 12 3.384 -16.591 -3.747 1.00 5.21 C ATOM 0 H ILE A 12 5.229 -16.464 -8.288 1.00 24.41 H new ATOM 0 HA ILE A 12 6.090 -14.956 -6.185 1.00 45.24 H new ATOM 0 HB ILE A 12 3.965 -16.268 -6.308 1.00 30.22 H new ATOM 0 HG12 ILE A 12 5.470 -17.035 -3.799 1.00 42.04 H new ATOM 0 HG13 ILE A 12 5.081 -15.362 -4.147 1.00 42.04 H new ATOM 0 HG21 ILE A 12 3.986 -18.641 -5.642 1.00 3.50 H new ATOM 0 HG22 ILE A 12 4.892 -18.373 -7.150 1.00 3.50 H new ATOM 0 HG23 ILE A 12 5.765 -18.615 -5.619 1.00 3.50 H new ATOM 0 HD11 ILE A 12 3.400 -16.365 -2.681 1.00 5.21 H new ATOM 0 HD12 ILE A 12 2.680 -15.927 -4.248 1.00 5.21 H new ATOM 0 HD13 ILE A 12 3.075 -17.626 -3.894 1.00 5.21 H new ATOM 190 N GLY A 13 7.918 -17.614 -6.573 1.00 62.12 N ATOM 191 CA GLY A 13 9.111 -18.294 -6.105 1.00 23.45 C ATOM 192 C GLY A 13 10.211 -17.329 -5.708 1.00 61.43 C ATOM 193 O GLY A 13 10.967 -17.590 -4.772 1.00 54.44 O ATOM 0 H GLY A 13 7.576 -17.925 -7.482 1.00 62.12 H new ATOM 0 HA2 GLY A 13 8.856 -18.921 -5.251 1.00 23.45 H new ATOM 0 HA3 GLY A 13 9.479 -18.957 -6.888 1.00 23.45 H new ATOM 197 N MET A 14 10.302 -16.213 -6.423 1.00 45.14 N ATOM 198 CA MET A 14 11.319 -15.206 -6.141 1.00 30.10 C ATOM 199 C MET A 14 10.902 -14.328 -4.965 1.00 44.13 C ATOM 200 O MET A 14 11.744 -13.716 -4.307 1.00 72.13 O ATOM 201 CB MET A 14 11.566 -14.340 -7.377 1.00 44.43 C ATOM 202 CG MET A 14 12.293 -15.070 -8.495 1.00 52.55 C ATOM 203 SD MET A 14 14.084 -15.051 -8.288 1.00 72.41 S ATOM 204 CE MET A 14 14.428 -13.303 -8.473 1.00 63.52 C ATOM 0 H MET A 14 9.685 -15.983 -7.202 1.00 45.14 H new ATOM 0 HA MET A 14 12.243 -15.721 -5.878 1.00 30.10 H new ATOM 0 HB2 MET A 14 10.610 -13.977 -7.753 1.00 44.43 H new ATOM 0 HB3 MET A 14 12.148 -13.465 -7.087 1.00 44.43 H new ATOM 0 HG2 MET A 14 11.947 -16.103 -8.534 1.00 52.55 H new ATOM 0 HG3 MET A 14 12.037 -14.611 -9.450 1.00 52.55 H new ATOM 0 HE1 MET A 14 15.431 -13.170 -8.878 1.00 63.52 H new ATOM 0 HE2 MET A 14 13.700 -12.859 -9.152 1.00 63.52 H new ATOM 0 HE3 MET A 14 14.362 -12.814 -7.501 1.00 63.52 H new ATOM 214 N TRP A 15 9.601 -14.271 -4.708 1.00 11.42 N ATOM 215 CA TRP A 15 9.074 -13.466 -3.611 1.00 73.41 C ATOM 216 C TRP A 15 9.820 -13.759 -2.314 1.00 51.41 C ATOM 217 O TRP A 15 10.464 -12.877 -1.746 1.00 4.14 O ATOM 218 CB TRP A 15 7.579 -13.736 -3.426 1.00 65.02 C ATOM 219 CG TRP A 15 6.930 -12.825 -2.429 1.00 5.03 C ATOM 220 CD1 TRP A 15 7.319 -11.557 -2.102 1.00 62.22 C ATOM 221 CD2 TRP A 15 5.780 -13.113 -1.627 1.00 12.11 C ATOM 222 NE1 TRP A 15 6.479 -11.040 -1.146 1.00 5.43 N ATOM 223 CE2 TRP A 15 5.526 -11.974 -0.838 1.00 3.12 C ATOM 224 CE3 TRP A 15 4.938 -14.221 -1.500 1.00 53.11 C ATOM 225 CZ2 TRP A 15 4.467 -11.914 0.064 1.00 24.33 C ATOM 226 CZ3 TRP A 15 3.887 -14.160 -0.604 1.00 65.31 C ATOM 227 CH2 TRP A 15 3.659 -13.014 0.168 1.00 0.50 C ATOM 0 H TRP A 15 8.891 -14.772 -5.243 1.00 11.42 H new ATOM 0 HA TRP A 15 9.218 -12.415 -3.862 1.00 73.41 H new ATOM 0 HB2 TRP A 15 7.076 -13.628 -4.387 1.00 65.02 H new ATOM 0 HB3 TRP A 15 7.440 -14.769 -3.108 1.00 65.02 H new ATOM 0 HD1 TRP A 15 8.163 -11.038 -2.532 1.00 62.22 H new ATOM 0 HE1 TRP A 15 6.553 -10.111 -0.732 1.00 5.43 H new ATOM 0 HE3 TRP A 15 5.105 -15.109 -2.091 1.00 53.11 H new ATOM 0 HZ2 TRP A 15 4.289 -11.031 0.660 1.00 24.33 H new ATOM 0 HZ3 TRP A 15 3.230 -15.011 -0.498 1.00 65.31 H new ATOM 0 HH2 TRP A 15 2.829 -12.998 0.859 1.00 0.50 H new ATOM 238 N TYR A 16 9.729 -15.000 -1.851 1.00 71.43 N ATOM 239 CA TYR A 16 10.394 -15.408 -0.619 1.00 42.44 C ATOM 240 C TYR A 16 11.873 -15.032 -0.649 1.00 14.32 C ATOM 241 O TYR A 16 12.385 -14.409 0.281 1.00 32.30 O ATOM 242 CB TYR A 16 10.244 -16.915 -0.408 1.00 71.02 C ATOM 243 CG TYR A 16 9.996 -17.303 1.032 1.00 12.10 C ATOM 244 CD1 TYR A 16 8.855 -16.875 1.700 1.00 21.04 C ATOM 245 CD2 TYR A 16 10.902 -18.096 1.725 1.00 60.02 C ATOM 246 CE1 TYR A 16 8.624 -17.226 3.016 1.00 24.25 C ATOM 247 CE2 TYR A 16 10.679 -18.453 3.040 1.00 32.33 C ATOM 248 CZ TYR A 16 9.539 -18.016 3.682 1.00 52.21 C ATOM 249 OH TYR A 16 9.314 -18.368 4.993 1.00 75.42 O ATOM 0 H TYR A 16 9.201 -15.742 -2.310 1.00 71.43 H new ATOM 0 HA TYR A 16 9.920 -14.883 0.211 1.00 42.44 H new ATOM 0 HB2 TYR A 16 9.419 -17.279 -1.021 1.00 71.02 H new ATOM 0 HB3 TYR A 16 11.147 -17.414 -0.760 1.00 71.02 H new ATOM 0 HD1 TYR A 16 8.137 -16.257 1.181 1.00 21.04 H new ATOM 0 HD2 TYR A 16 11.796 -18.439 1.226 1.00 60.02 H new ATOM 0 HE1 TYR A 16 7.733 -16.884 3.521 1.00 24.25 H new ATOM 0 HE2 TYR A 16 11.393 -19.071 3.563 1.00 32.33 H new ATOM 0 HH TYR A 16 10.053 -18.927 5.313 1.00 75.42 H new