USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 90 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 Set 1.1: A 1 TRP N :NH3+ 152:sc= 0.587 (180deg=0.315) USER MOD Set 1.2: A 14 CYS SG : rot 180:sc= -0.119 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 5:sc= 0.729 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.0261 X(o=-0.026,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 6 N TRP A 1 2.352 1.778 -2.843 1.00 30.03 N ATOM 7 CA TRP A 1 1.915 2.750 -3.839 1.00 73.11 C ATOM 8 C TRP A 1 1.990 2.161 -5.244 1.00 52.10 C ATOM 9 O TRP A 1 2.199 0.959 -5.414 1.00 21.51 O ATOM 10 CB TRP A 1 2.769 4.016 -3.757 1.00 0.05 C ATOM 11 CG TRP A 1 3.004 4.484 -2.353 1.00 43.43 C ATOM 12 CD1 TRP A 1 2.059 4.683 -1.387 1.00 51.24 C ATOM 13 CD2 TRP A 1 4.264 4.812 -1.757 1.00 20.13 C ATOM 14 NE1 TRP A 1 2.656 5.116 -0.228 1.00 21.13 N ATOM 15 CE2 TRP A 1 4.008 5.203 -0.428 1.00 44.20 C ATOM 16 CE3 TRP A 1 5.584 4.812 -2.218 1.00 55.03 C ATOM 17 CZ2 TRP A 1 5.024 5.590 0.442 1.00 24.45 C ATOM 18 CZ3 TRP A 1 6.590 5.196 -1.353 1.00 51.41 C ATOM 19 CH2 TRP A 1 6.306 5.581 -0.035 1.00 34.22 C ATOM 0 H1 TRP A 1 2.744 2.277 -2.019 1.00 30.03 H new ATOM 0 H2 TRP A 1 1.541 1.199 -2.544 1.00 30.03 H new ATOM 0 H3 TRP A 1 3.083 1.164 -3.255 1.00 30.03 H new ATOM 0 HA TRP A 1 0.877 3.007 -3.628 1.00 73.11 H new ATOM 0 HB2 TRP A 1 3.730 3.829 -4.236 1.00 0.05 H new ATOM 0 HB3 TRP A 1 2.282 4.811 -4.321 1.00 0.05 H new ATOM 0 HD1 TRP A 1 0.999 4.523 -1.515 1.00 51.24 H new ATOM 0 HE1 TRP A 1 2.171 5.337 0.641 1.00 21.13 H new ATOM 0 HE3 TRP A 1 5.813 4.517 -3.232 1.00 55.03 H new ATOM 0 HZ2 TRP A 1 4.807 5.887 1.458 1.00 24.45 H new ATOM 0 HZ3 TRP A 1 7.613 5.200 -1.698 1.00 51.41 H new ATOM 0 HH2 TRP A 1 7.115 5.876 0.616 1.00 34.22 H new ATOM 30 N LYS A 2 1.818 3.014 -6.248 1.00 24.10 N ATOM 31 CA LYS A 2 1.868 2.578 -7.639 1.00 50.50 C ATOM 32 C LYS A 2 3.243 2.845 -8.244 1.00 32.35 C ATOM 33 O LYS A 2 3.927 3.795 -7.860 1.00 54.50 O ATOM 34 CB LYS A 2 0.792 3.293 -8.458 1.00 32.41 C ATOM 35 CG LYS A 2 0.709 2.820 -9.899 1.00 4.13 C ATOM 36 CD LYS A 2 -0.724 2.515 -10.304 1.00 41.14 C ATOM 37 CE LYS A 2 -0.776 1.592 -11.511 1.00 52.24 C ATOM 38 NZ LYS A 2 -2.135 1.013 -11.708 1.00 64.30 N1+ ATOM 0 H LYS A 2 1.643 4.011 -6.125 1.00 24.10 H new ATOM 0 HA LYS A 2 1.682 1.504 -7.664 1.00 50.50 H new ATOM 0 HB2 LYS A 2 -0.176 3.144 -7.979 1.00 32.41 H new ATOM 0 HB3 LYS A 2 0.991 4.365 -8.447 1.00 32.41 H new ATOM 0 HG2 LYS A 2 1.119 3.585 -10.558 1.00 4.13 H new ATOM 0 HG3 LYS A 2 1.322 1.928 -10.026 1.00 4.13 H new ATOM 0 HD2 LYS A 2 -1.249 2.053 -9.468 1.00 41.14 H new ATOM 0 HD3 LYS A 2 -1.245 3.445 -10.533 1.00 41.14 H new ATOM 0 HE2 LYS A 2 -0.484 2.145 -12.404 1.00 52.24 H new ATOM 0 HE3 LYS A 2 -0.053 0.786 -11.384 1.00 52.24 H new ATOM 0 HZ1 LYS A 2 -2.129 0.390 -12.540 1.00 64.30 H new ATOM 0 HZ2 LYS A 2 -2.404 0.464 -10.866 1.00 64.30 H new ATOM 0 HZ3 LYS A 2 -2.821 1.780 -11.855 1.00 64.30 H new ATOM 52 N THR A 3 3.642 2.004 -9.192 1.00 41.33 N ATOM 53 CA THR A 3 4.934 2.150 -9.850 1.00 30.24 C ATOM 54 C THR A 3 4.787 2.117 -11.366 1.00 65.04 C ATOM 55 O THR A 3 4.248 1.161 -11.926 1.00 55.11 O ATOM 56 CB THR A 3 5.914 1.043 -9.416 1.00 4.10 C ATOM 57 OG1 THR A 3 5.963 0.964 -7.988 1.00 12.45 O ATOM 58 CG2 THR A 3 7.309 1.309 -9.963 1.00 64.14 C ATOM 0 H THR A 3 3.088 1.213 -9.522 1.00 41.33 H new ATOM 0 HA THR A 3 5.334 3.118 -9.548 1.00 30.24 H new ATOM 0 HB THR A 3 5.558 0.095 -9.820 1.00 4.10 H new ATOM 0 HG1 THR A 3 6.587 0.257 -7.721 1.00 12.45 H new ATOM 0 HG21 THR A 3 7.983 0.514 -9.643 1.00 64.14 H new ATOM 0 HG22 THR A 3 7.273 1.338 -11.052 1.00 64.14 H new ATOM 0 HG23 THR A 3 7.671 2.265 -9.586 1.00 64.14 H new ATOM 66 N ILE A 4 5.268 3.165 -12.026 1.00 32.41 N ATOM 67 CA ILE A 4 5.190 3.254 -13.479 1.00 71.33 C ATOM 68 C ILE A 4 6.404 3.977 -14.051 1.00 71.42 C ATOM 69 O ILE A 4 6.717 5.098 -13.652 1.00 52.21 O ATOM 70 CB ILE A 4 3.912 3.985 -13.931 1.00 74.15 C ATOM 71 CG1 ILE A 4 2.682 3.363 -13.267 1.00 62.12 C ATOM 72 CG2 ILE A 4 3.784 3.939 -15.446 1.00 30.41 C ATOM 73 CD1 ILE A 4 1.383 4.038 -13.650 1.00 11.41 C ATOM 0 H ILE A 4 5.716 3.964 -11.578 1.00 32.41 H new ATOM 0 HA ILE A 4 5.167 2.232 -13.857 1.00 71.33 H new ATOM 0 HB ILE A 4 3.979 5.029 -13.624 1.00 74.15 H new ATOM 0 HG12 ILE A 4 2.628 2.308 -13.537 1.00 62.12 H new ATOM 0 HG13 ILE A 4 2.801 3.409 -12.184 1.00 62.12 H new ATOM 0 HG21 ILE A 4 2.876 4.460 -15.750 1.00 30.41 H new ATOM 0 HG22 ILE A 4 4.649 4.423 -15.899 1.00 30.41 H new ATOM 0 HG23 ILE A 4 3.735 2.901 -15.776 1.00 30.41 H new ATOM 0 HD11 ILE A 4 0.554 3.545 -13.143 1.00 11.41 H new ATOM 0 HD12 ILE A 4 1.417 5.087 -13.355 1.00 11.41 H new ATOM 0 HD13 ILE A 4 1.241 3.969 -14.729 1.00 11.41 H new ATOM 144 N THR A 8 8.492 7.093 -8.582 1.00 22.11 N ATOM 145 CA THR A 8 7.625 7.111 -7.410 1.00 25.22 C ATOM 146 C THR A 8 6.821 8.405 -7.341 1.00 43.01 C ATOM 147 O THR A 8 6.899 9.243 -8.239 1.00 74.23 O ATOM 148 CB THR A 8 8.435 6.954 -6.109 1.00 3.42 C ATOM 149 OG1 THR A 8 9.794 6.623 -6.416 1.00 13.10 O ATOM 150 CG2 THR A 8 7.832 5.875 -5.223 1.00 53.44 C ATOM 0 HA THR A 8 6.943 6.267 -7.509 1.00 25.22 H new ATOM 0 HB THR A 8 8.405 7.901 -5.571 1.00 3.42 H new ATOM 0 HG1 THR A 8 9.926 6.648 -7.387 1.00 13.10 H new ATOM 0 HG21 THR A 8 8.421 5.782 -4.310 1.00 53.44 H new ATOM 0 HG22 THR A 8 6.807 6.145 -4.968 1.00 53.44 H new ATOM 0 HG23 THR A 8 7.835 4.924 -5.755 1.00 53.44 H new ATOM 158 N TRP A 9 6.050 8.560 -6.272 1.00 71.44 N ATOM 159 CA TRP A 9 5.232 9.753 -6.086 1.00 31.23 C ATOM 160 C TRP A 9 4.468 9.689 -4.768 1.00 71.24 C ATOM 161 O TRP A 9 4.247 10.712 -4.118 1.00 51.54 O ATOM 162 CB TRP A 9 4.252 9.910 -7.250 1.00 74.52 C ATOM 163 CG TRP A 9 3.601 8.623 -7.657 1.00 41.23 C ATOM 164 CD1 TRP A 9 2.621 7.951 -6.983 1.00 54.12 C ATOM 165 CD2 TRP A 9 3.885 7.853 -8.830 1.00 40.14 C ATOM 166 NE1 TRP A 9 2.279 6.810 -7.665 1.00 15.22 N ATOM 167 CE2 TRP A 9 3.039 6.726 -8.802 1.00 51.12 C ATOM 168 CE3 TRP A 9 4.768 8.005 -9.900 1.00 43.43 C ATOM 169 CZ2 TRP A 9 3.054 5.760 -9.804 1.00 22.35 C ATOM 170 CZ3 TRP A 9 4.783 7.045 -10.894 1.00 42.10 C ATOM 171 CH2 TRP A 9 3.930 5.935 -10.841 1.00 10.22 C ATOM 0 H TRP A 9 5.974 7.875 -5.520 1.00 71.44 H new ATOM 0 HA TRP A 9 5.895 10.618 -6.059 1.00 31.23 H new ATOM 0 HB2 TRP A 9 3.480 10.627 -6.971 1.00 74.52 H new ATOM 0 HB3 TRP A 9 4.781 10.328 -8.107 1.00 74.52 H new ATOM 0 HD1 TRP A 9 2.180 8.271 -6.050 1.00 54.12 H new ATOM 0 HE1 TRP A 9 1.573 6.134 -7.373 1.00 15.22 H new ATOM 0 HE3 TRP A 9 5.428 8.858 -9.950 1.00 43.43 H new ATOM 0 HZ2 TRP A 9 2.398 4.903 -9.765 1.00 22.35 H new ATOM 0 HZ3 TRP A 9 5.464 7.152 -11.726 1.00 42.10 H new ATOM 0 HH2 TRP A 9 3.964 5.203 -11.634 1.00 10.22 H new ATOM 182 N ARG A 10 4.068 8.484 -4.378 1.00 15.41 N ATOM 183 CA ARG A 10 3.328 8.289 -3.137 1.00 63.43 C ATOM 184 C ARG A 10 1.973 8.990 -3.195 1.00 23.11 C ATOM 185 O ARG A 10 1.894 10.217 -3.135 1.00 2.32 O ATOM 186 CB ARG A 10 4.135 8.815 -1.949 1.00 14.11 C ATOM 187 CG ARG A 10 3.587 8.378 -0.600 1.00 21.01 C ATOM 188 CD ARG A 10 2.821 9.503 0.080 1.00 75.32 C ATOM 189 NE ARG A 10 3.698 10.363 0.869 1.00 11.51 N ATOM 190 CZ ARG A 10 3.255 11.297 1.704 1.00 52.11 C ATOM 191 NH1 ARG A 10 1.952 11.488 1.860 1.00 42.42 N1+ ATOM 192 NH2 ARG A 10 4.116 12.040 2.388 1.00 54.31 N ATOM 0 H ARG A 10 4.244 7.628 -4.903 1.00 15.41 H new ATOM 0 HA ARG A 10 3.159 7.220 -3.009 1.00 63.43 H new ATOM 0 HB2 ARG A 10 5.166 8.473 -2.041 1.00 14.11 H new ATOM 0 HB3 ARG A 10 4.155 9.904 -1.988 1.00 14.11 H new ATOM 0 HG2 ARG A 10 2.931 7.518 -0.734 1.00 21.01 H new ATOM 0 HG3 ARG A 10 4.408 8.056 0.041 1.00 21.01 H new ATOM 0 HD2 ARG A 10 2.310 10.101 -0.674 1.00 75.32 H new ATOM 0 HD3 ARG A 10 2.052 9.079 0.726 1.00 75.32 H new ATOM 0 HE ARG A 10 4.706 10.240 0.774 1.00 11.51 H new ATOM 0 HH11 ARG A 10 1.287 10.917 1.338 1.00 42.42 H new ATOM 0 HH12 ARG A 10 1.615 12.206 2.502 1.00 42.42 H new ATOM 0 HH21 ARG A 10 5.119 11.894 2.273 1.00 54.31 H new ATOM 0 HH22 ARG A 10 3.775 12.757 3.029 1.00 54.31 H new ATOM 206 N THR A 11 0.909 8.201 -3.314 1.00 21.04 N ATOM 207 CA THR A 11 -0.441 8.745 -3.383 1.00 13.24 C ATOM 208 C THR A 11 -1.235 8.405 -2.127 1.00 61.00 C ATOM 209 O THR A 11 -1.990 9.232 -1.615 1.00 23.33 O ATOM 210 CB THR A 11 -1.198 8.214 -4.615 1.00 55.54 C ATOM 211 OG1 THR A 11 -2.583 8.568 -4.528 1.00 10.33 O ATOM 212 CG2 THR A 11 -1.060 6.704 -4.725 1.00 25.31 C ATOM 0 H THR A 11 0.957 7.183 -3.365 1.00 21.04 H new ATOM 0 HA THR A 11 -0.342 9.827 -3.465 1.00 13.24 H new ATOM 0 HB THR A 11 -0.763 8.668 -5.506 1.00 55.54 H new ATOM 0 HG1 THR A 11 -3.058 8.228 -5.315 1.00 10.33 H new ATOM 0 HG21 THR A 11 -1.603 6.352 -5.602 1.00 25.31 H new ATOM 0 HG22 THR A 11 -0.007 6.441 -4.820 1.00 25.31 H new ATOM 0 HG23 THR A 11 -1.472 6.235 -3.831 1.00 25.31 H new ATOM 246 N GLN A 13 -1.300 5.692 1.702 1.00 43.14 N ATOM 247 CA GLN A 13 -0.467 5.237 2.810 1.00 11.11 C ATOM 248 C GLN A 13 -0.276 3.725 2.761 1.00 14.44 C ATOM 249 O GLN A 13 -1.009 2.975 3.407 1.00 41.43 O ATOM 250 CB GLN A 13 -1.094 5.641 4.146 1.00 72.13 C ATOM 251 CG GLN A 13 -0.756 7.061 4.571 1.00 34.30 C ATOM 252 CD GLN A 13 -0.210 7.133 5.983 1.00 55.41 C ATOM 253 OE1 GLN A 13 -0.635 6.385 6.865 1.00 41.13 O ATOM 254 NE2 GLN A 13 0.738 8.036 6.207 1.00 22.21 N ATOM 0 HA GLN A 13 0.510 5.712 2.717 1.00 11.11 H new ATOM 0 HB2 GLN A 13 -2.177 5.540 4.075 1.00 72.13 H new ATOM 0 HB3 GLN A 13 -0.759 4.950 4.919 1.00 72.13 H new ATOM 0 HG2 GLN A 13 -0.023 7.478 3.880 1.00 34.30 H new ATOM 0 HG3 GLN A 13 -1.650 7.680 4.499 1.00 34.30 H new ATOM 0 HE21 GLN A 13 1.061 8.636 5.448 1.00 22.21 H new ATOM 0 HE22 GLN A 13 1.143 8.130 7.138 1.00 22.21 H new ATOM 263 N CYS A 14 0.713 3.283 1.993 1.00 74.43 N ATOM 264 CA CYS A 14 1.002 1.859 1.859 1.00 61.11 C ATOM 265 C CYS A 14 1.152 1.204 3.228 1.00 74.43 C ATOM 266 O CYS A 14 1.690 1.805 4.159 1.00 21.50 O ATOM 267 CB CYS A 14 2.276 1.650 1.039 1.00 32.13 C ATOM 268 SG CYS A 14 2.242 0.169 -0.021 1.00 52.11 S ATOM 0 H CYS A 14 1.329 3.890 1.453 1.00 74.43 H new ATOM 0 HA CYS A 14 0.165 1.391 1.341 1.00 61.11 H new ATOM 0 HB2 CYS A 14 2.441 2.528 0.414 1.00 32.13 H new ATOM 0 HB3 CYS A 14 3.125 1.578 1.719 1.00 32.13 H new ATOM 0 HG CYS A 14 3.361 0.079 -0.676 1.00 52.11 H new