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+ 150:sc= 0.589 (180deg=0.311) USER MOD Set 1.2: A 14 CYS SG : rot 180:sc= -0.121 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 12:sc= 0.74 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.101 K(o=-0.1,f=-0.71) USER MOD ----------------------------------------------------------------- ATOM 6 N TRP A 1 2.406 1.835 -2.773 1.00 30.03 N ATOM 7 CA TRP A 1 1.959 2.784 -3.786 1.00 73.11 C ATOM 8 C TRP A 1 2.039 2.171 -5.179 1.00 52.10 C ATOM 9 O TRP A 1 2.260 0.969 -5.329 1.00 21.51 O ATOM 10 CB TRP A 1 2.802 4.059 -3.727 1.00 0.05 C ATOM 11 CG TRP A 1 3.035 4.553 -2.331 1.00 43.43 C ATOM 12 CD1 TRP A 1 2.089 4.763 -1.368 1.00 51.24 C ATOM 13 CD2 TRP A 1 4.292 4.903 -1.745 1.00 20.13 C ATOM 14 NE1 TRP A 1 2.684 5.221 -0.217 1.00 21.13 N ATOM 15 CE2 TRP A 1 4.035 5.314 -0.422 1.00 44.20 C ATOM 16 CE3 TRP A 1 5.612 4.906 -2.206 1.00 55.03 C ATOM 17 CZ2 TRP A 1 5.048 5.726 0.439 1.00 24.45 C ATOM 18 CZ3 TRP A 1 6.616 5.315 -1.349 1.00 51.41 C ATOM 19 CH2 TRP A 1 6.330 5.719 -0.039 1.00 34.22 C ATOM 0 H1 TRP A 1 2.824 2.352 -1.973 1.00 30.03 H new ATOM 0 H2 TRP A 1 1.595 1.277 -2.438 1.00 30.03 H new ATOM 0 H3 TRP A 1 3.118 1.198 -3.184 1.00 30.03 H new ATOM 0 HA TRP A 1 0.919 3.035 -3.579 1.00 73.11 H new ATOM 0 HB2 TRP A 1 3.764 3.872 -4.204 1.00 0.05 H new ATOM 0 HB3 TRP A 1 2.307 4.840 -4.303 1.00 0.05 H new ATOM 0 HD1 TRP A 1 1.030 4.594 -1.493 1.00 51.24 H new ATOM 0 HE1 TRP A 1 2.198 5.454 0.649 1.00 21.13 H new ATOM 0 HE3 TRP A 1 5.843 4.594 -3.214 1.00 55.03 H new ATOM 0 HZ2 TRP A 1 4.830 6.040 1.449 1.00 24.45 H new ATOM 0 HZ3 TRP A 1 7.639 5.323 -1.696 1.00 51.41 H new ATOM 0 HH2 TRP A 1 7.137 6.031 0.607 1.00 34.22 H new ATOM 30 N LYS A 2 1.858 3.004 -6.199 1.00 24.10 N ATOM 31 CA LYS A 2 1.911 2.545 -7.582 1.00 50.50 C ATOM 32 C LYS A 2 3.277 2.830 -8.198 1.00 32.35 C ATOM 33 O LYS A 2 3.947 3.796 -7.830 1.00 54.50 O ATOM 34 CB LYS A 2 0.815 3.222 -8.408 1.00 32.41 C ATOM 35 CG LYS A 2 0.731 2.716 -9.838 1.00 4.13 C ATOM 36 CD LYS A 2 -0.711 2.571 -10.293 1.00 41.14 C ATOM 37 CE LYS A 2 -0.862 1.462 -11.324 1.00 52.24 C ATOM 38 NZ LYS A 2 -2.136 1.581 -12.085 1.00 64.30 N1+ ATOM 0 H LYS A 2 1.673 4.002 -6.093 1.00 24.10 H new ATOM 0 HA LYS A 2 1.748 1.467 -7.588 1.00 50.50 H new ATOM 0 HB2 LYS A 2 -0.146 3.065 -7.919 1.00 32.41 H new ATOM 0 HB3 LYS A 2 0.994 4.297 -8.422 1.00 32.41 H new ATOM 0 HG2 LYS A 2 1.255 3.405 -10.500 1.00 4.13 H new ATOM 0 HG3 LYS A 2 1.236 1.753 -9.915 1.00 4.13 H new ATOM 0 HD2 LYS A 2 -1.345 2.358 -9.433 1.00 41.14 H new ATOM 0 HD3 LYS A 2 -1.056 3.514 -10.718 1.00 41.14 H new ATOM 0 HE2 LYS A 2 -0.021 1.493 -12.017 1.00 52.24 H new ATOM 0 HE3 LYS A 2 -0.827 0.494 -10.824 1.00 52.24 H new ATOM 0 HZ1 LYS A 2 -2.201 0.807 -12.777 1.00 64.30 H new ATOM 0 HZ2 LYS A 2 -2.940 1.525 -11.427 1.00 64.30 H new ATOM 0 HZ3 LYS A 2 -2.159 2.494 -12.583 1.00 64.30 H new ATOM 52 N THR A 3 3.685 1.985 -9.140 1.00 41.33 N ATOM 53 CA THR A 3 4.970 2.147 -9.806 1.00 30.24 C ATOM 54 C THR A 3 4.814 2.092 -11.322 1.00 65.04 C ATOM 55 O THR A 3 4.283 1.123 -11.867 1.00 55.11 O ATOM 56 CB THR A 3 5.972 1.062 -9.367 1.00 4.10 C ATOM 57 OG1 THR A 3 5.975 0.949 -7.939 1.00 12.45 O ATOM 58 CG2 THR A 3 7.374 1.390 -9.859 1.00 64.14 C ATOM 0 H THR A 3 3.143 1.182 -9.458 1.00 41.33 H new ATOM 0 HA THR A 3 5.354 3.125 -9.517 1.00 30.24 H new ATOM 0 HB THR A 3 5.664 0.113 -9.806 1.00 4.10 H new ATOM 0 HG1 THR A 3 6.613 0.256 -7.667 1.00 12.45 H new ATOM 0 HG21 THR A 3 8.064 0.610 -9.537 1.00 64.14 H new ATOM 0 HG22 THR A 3 7.373 1.448 -10.947 1.00 64.14 H new ATOM 0 HG23 THR A 3 7.690 2.348 -9.445 1.00 64.14 H new ATOM 66 N ILE A 4 5.279 3.138 -11.998 1.00 32.41 N ATOM 67 CA ILE A 4 5.191 3.207 -13.451 1.00 71.33 C ATOM 68 C ILE A 4 6.394 3.938 -14.040 1.00 71.42 C ATOM 69 O ILE A 4 6.699 5.065 -13.651 1.00 52.21 O ATOM 70 CB ILE A 4 3.901 3.917 -13.904 1.00 74.15 C ATOM 71 CG1 ILE A 4 2.682 3.289 -13.226 1.00 62.12 C ATOM 72 CG2 ILE A 4 3.765 3.854 -15.418 1.00 30.41 C ATOM 73 CD1 ILE A 4 1.376 3.960 -13.590 1.00 11.41 C ATOM 0 H ILE A 4 5.720 3.948 -11.563 1.00 32.41 H new ATOM 0 HA ILE A 4 5.178 2.180 -13.816 1.00 71.33 H new ATOM 0 HB ILE A 4 3.957 4.965 -13.608 1.00 74.15 H new ATOM 0 HG12 ILE A 4 2.628 2.235 -13.498 1.00 62.12 H new ATOM 0 HG13 ILE A 4 2.815 3.333 -12.145 1.00 62.12 H new ATOM 0 HG21 ILE A 4 2.849 4.360 -15.722 1.00 30.41 H new ATOM 0 HG22 ILE A 4 4.621 4.344 -15.881 1.00 30.41 H new ATOM 0 HG23 ILE A 4 3.727 2.812 -15.737 1.00 30.41 H new ATOM 0 HD11 ILE A 4 0.555 3.463 -13.073 1.00 11.41 H new ATOM 0 HD12 ILE A 4 1.410 5.008 -13.293 1.00 11.41 H new ATOM 0 HD13 ILE A 4 1.220 3.893 -14.667 1.00 11.41 H new ATOM 144 N THR A 8 8.473 7.140 -8.610 1.00 22.11 N ATOM 145 CA THR A 8 7.608 7.164 -7.438 1.00 25.22 C ATOM 146 C THR A 8 6.789 8.448 -7.385 1.00 43.01 C ATOM 147 O THR A 8 6.852 9.273 -8.296 1.00 74.23 O ATOM 148 CB THR A 8 8.422 7.032 -6.137 1.00 3.42 C ATOM 149 OG1 THR A 8 9.786 6.722 -6.442 1.00 13.10 O ATOM 150 CG2 THR A 8 7.838 5.950 -5.240 1.00 53.44 C ATOM 0 HA THR A 8 6.935 6.311 -7.524 1.00 25.22 H new ATOM 0 HB THR A 8 8.376 7.984 -5.608 1.00 3.42 H new ATOM 0 HG1 THR A 8 9.943 6.846 -7.401 1.00 13.10 H new ATOM 0 HG21 THR A 8 8.430 5.875 -4.328 1.00 53.44 H new ATOM 0 HG22 THR A 8 6.809 6.204 -4.986 1.00 53.44 H new ATOM 0 HG23 THR A 8 7.856 4.994 -5.764 1.00 53.44 H new ATOM 158 N TRP A 9 6.024 8.612 -6.312 1.00 71.44 N ATOM 159 CA TRP A 9 5.194 9.799 -6.140 1.00 31.23 C ATOM 160 C TRP A 9 4.436 9.747 -4.818 1.00 71.24 C ATOM 161 O TRP A 9 4.206 10.776 -4.183 1.00 51.54 O ATOM 162 CB TRP A 9 4.206 9.928 -7.301 1.00 74.52 C ATOM 163 CG TRP A 9 3.568 8.628 -7.686 1.00 41.23 C ATOM 164 CD1 TRP A 9 2.601 7.954 -6.996 1.00 54.12 C ATOM 165 CD2 TRP A 9 3.853 7.845 -8.850 1.00 40.14 C ATOM 166 NE1 TRP A 9 2.268 6.800 -7.661 1.00 15.22 N ATOM 167 CE2 TRP A 9 3.021 6.710 -8.802 1.00 51.12 C ATOM 168 CE3 TRP A 9 4.728 7.993 -9.930 1.00 43.43 C ATOM 169 CZ2 TRP A 9 3.041 5.730 -9.791 1.00 22.35 C ATOM 170 CZ3 TRP A 9 4.747 7.020 -10.910 1.00 42.10 C ATOM 171 CH2 TRP A 9 3.907 5.900 -10.836 1.00 10.22 C ATOM 0 H TRP A 9 5.961 7.939 -5.548 1.00 71.44 H new ATOM 0 HA TRP A 9 5.849 10.670 -6.129 1.00 31.23 H new ATOM 0 HB2 TRP A 9 3.427 10.640 -7.028 1.00 74.52 H new ATOM 0 HB3 TRP A 9 4.725 10.340 -8.166 1.00 74.52 H new ATOM 0 HD1 TRP A 9 2.163 8.281 -6.064 1.00 54.12 H new ATOM 0 HE1 TRP A 9 1.572 6.120 -7.355 1.00 15.22 H new ATOM 0 HE3 TRP A 9 5.378 8.853 -9.997 1.00 43.43 H new ATOM 0 HZ2 TRP A 9 2.395 4.866 -9.735 1.00 22.35 H new ATOM 0 HZ3 TRP A 9 5.421 7.124 -11.748 1.00 42.10 H new ATOM 0 HH2 TRP A 9 3.944 5.157 -11.619 1.00 10.22 H new ATOM 182 N ARG A 10 4.053 8.542 -4.407 1.00 15.41 N ATOM 183 CA ARG A 10 3.321 8.357 -3.160 1.00 63.43 C ATOM 184 C ARG A 10 1.958 9.041 -3.223 1.00 23.11 C ATOM 185 O ARG A 10 1.865 10.268 -3.177 1.00 2.32 O ATOM 186 CB ARG A 10 4.128 8.910 -1.984 1.00 14.11 C ATOM 187 CG ARG A 10 3.591 8.490 -0.625 1.00 21.01 C ATOM 188 CD ARG A 10 2.817 9.616 0.040 1.00 75.32 C ATOM 189 NE ARG A 10 2.658 9.398 1.476 1.00 11.51 N ATOM 190 CZ ARG A 10 3.612 9.644 2.367 1.00 52.11 C ATOM 191 NH1 ARG A 10 4.786 10.115 1.972 1.00 42.42 N1+ ATOM 192 NH2 ARG A 10 3.391 9.419 3.656 1.00 54.31 N ATOM 0 H ARG A 10 4.238 7.680 -4.920 1.00 15.41 H new ATOM 0 HA ARG A 10 3.165 7.288 -3.014 1.00 63.43 H new ATOM 0 HB2 ARG A 10 5.162 8.577 -2.075 1.00 14.11 H new ATOM 0 HB3 ARG A 10 4.138 9.998 -2.041 1.00 14.11 H new ATOM 0 HG2 ARG A 10 2.943 7.621 -0.741 1.00 21.01 H new ATOM 0 HG3 ARG A 10 4.418 8.187 0.017 1.00 21.01 H new ATOM 0 HD2 ARG A 10 3.335 10.560 -0.128 1.00 75.32 H new ATOM 0 HD3 ARG A 10 1.835 9.704 -0.424 1.00 75.32 H new ATOM 0 HE ARG A 10 1.765 9.037 1.813 1.00 11.51 H new ATOM 0 HH11 ARG A 10 4.959 10.289 0.982 1.00 42.42 H new ATOM 0 HH12 ARG A 10 5.517 10.303 2.658 1.00 42.42 H new ATOM 0 HH21 ARG A 10 2.488 9.057 3.963 1.00 54.31 H new ATOM 0 HH22 ARG A 10 4.124 9.608 4.340 1.00 54.31 H new ATOM 206 N THR A 11 0.903 8.239 -3.328 1.00 21.04 N ATOM 207 CA THR A 11 -0.454 8.766 -3.398 1.00 13.24 C ATOM 208 C THR A 11 -1.241 8.428 -2.138 1.00 61.00 C ATOM 209 O THR A 11 -2.003 9.250 -1.631 1.00 23.33 O ATOM 210 CB THR A 11 -1.207 8.217 -4.624 1.00 55.54 C ATOM 211 OG1 THR A 11 -2.595 8.555 -4.538 1.00 10.33 O ATOM 212 CG2 THR A 11 -1.053 6.706 -4.721 1.00 25.31 C ATOM 0 H THR A 11 0.963 7.221 -3.366 1.00 21.04 H new ATOM 0 HA THR A 11 -0.368 9.849 -3.489 1.00 13.24 H new ATOM 0 HB THR A 11 -0.778 8.669 -5.519 1.00 55.54 H new ATOM 0 HG1 THR A 11 -3.066 8.204 -5.322 1.00 10.33 H new ATOM 0 HG21 THR A 11 -1.593 6.341 -5.594 1.00 25.31 H new ATOM 0 HG22 THR A 11 0.003 6.453 -4.816 1.00 25.31 H new ATOM 0 HG23 THR A 11 -1.458 6.241 -3.823 1.00 25.31 H new ATOM 246 N GLN A 13 -1.265 5.763 1.721 1.00 43.14 N ATOM 247 CA GLN A 13 -0.425 5.341 2.836 1.00 11.11 C ATOM 248 C GLN A 13 -0.206 3.831 2.812 1.00 14.44 C ATOM 249 O GLN A 13 -0.914 3.080 3.482 1.00 41.43 O ATOM 250 CB GLN A 13 -1.059 5.755 4.165 1.00 72.13 C ATOM 251 CG GLN A 13 -1.072 7.258 4.391 1.00 34.30 C ATOM 252 CD GLN A 13 -0.311 7.667 5.637 1.00 55.41 C ATOM 253 OE1 GLN A 13 0.698 7.057 5.991 1.00 41.13 O ATOM 254 NE2 GLN A 13 -0.792 8.706 6.310 1.00 22.21 N ATOM 0 HA GLN A 13 0.543 5.832 2.735 1.00 11.11 H new ATOM 0 HB2 GLN A 13 -2.082 5.382 4.202 1.00 72.13 H new ATOM 0 HB3 GLN A 13 -0.516 5.278 4.981 1.00 72.13 H new ATOM 0 HG2 GLN A 13 -0.637 7.756 3.524 1.00 34.30 H new ATOM 0 HG3 GLN A 13 -2.104 7.601 4.471 1.00 34.30 H new ATOM 0 HE21 GLN A 13 -1.632 9.183 5.981 1.00 22.21 H new ATOM 0 HE22 GLN A 13 -0.322 9.027 7.156 1.00 22.21 H new ATOM 263 N CYS A 14 0.778 3.394 2.034 1.00 74.43 N ATOM 264 CA CYS A 14 1.091 1.975 1.921 1.00 61.11 C ATOM 265 C CYS A 14 1.277 1.347 3.299 1.00 74.43 C ATOM 266 O CYS A 14 0.806 0.239 3.556 1.00 21.50 O ATOM 267 CB CYS A 14 2.355 1.774 1.083 1.00 32.13 C ATOM 268 SG CYS A 14 2.343 0.260 0.069 1.00 52.11 S ATOM 0 H CYS A 14 1.373 4.003 1.472 1.00 74.43 H new ATOM 0 HA CYS A 14 0.253 1.483 1.427 1.00 61.11 H new ATOM 0 HB2 CYS A 14 2.485 2.636 0.428 1.00 32.13 H new ATOM 0 HB3 CYS A 14 3.218 1.746 1.748 1.00 32.13 H new ATOM 0 HG CYS A 14 3.452 0.180 -0.604 1.00 52.11 H new