USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 137 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 1 PHE N :NH3+ -136:sc= 0.304 (180deg=0.0133) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.315 -0.199 0.247 1.00 52.51 N ATOM 2 CA PHE A 1 2.141 -0.226 -0.955 1.00 14.23 C ATOM 3 C PHE A 1 3.514 0.381 -0.684 1.00 65.33 C ATOM 4 O PHE A 1 3.745 0.980 0.367 1.00 42.54 O ATOM 5 CB PHE A 1 1.451 0.532 -2.091 1.00 13.13 C ATOM 6 CG PHE A 1 1.293 2.001 -1.822 1.00 12.41 C ATOM 7 CD1 PHE A 1 0.097 2.506 -1.337 1.00 21.13 C ATOM 8 CD2 PHE A 1 2.340 2.878 -2.055 1.00 41.20 C ATOM 9 CE1 PHE A 1 -0.051 3.857 -1.088 1.00 15.41 C ATOM 10 CE2 PHE A 1 2.198 4.230 -1.808 1.00 14.53 C ATOM 11 CZ PHE A 1 1.000 4.721 -1.325 1.00 30.12 C ATOM 0 H1 PHE A 1 0.828 -1.112 0.354 1.00 52.51 H new ATOM 0 H2 PHE A 1 1.917 -0.028 1.078 1.00 52.51 H new ATOM 0 H3 PHE A 1 0.611 0.562 0.167 1.00 52.51 H new ATOM 0 HA PHE A 1 2.275 -1.267 -1.251 1.00 14.23 H new ATOM 0 HB2 PHE A 1 2.025 0.398 -3.008 1.00 13.13 H new ATOM 0 HB3 PHE A 1 0.468 0.095 -2.264 1.00 13.13 H new ATOM 0 HD1 PHE A 1 -0.729 1.836 -1.151 1.00 21.13 H new ATOM 0 HD2 PHE A 1 3.278 2.500 -2.434 1.00 41.20 H new ATOM 0 HE1 PHE A 1 -0.988 4.237 -0.708 1.00 15.41 H new ATOM 0 HE2 PHE A 1 3.023 4.903 -1.992 1.00 14.53 H new ATOM 0 HZ PHE A 1 0.886 5.778 -1.133 1.00 30.12 H new ATOM 21 N LEU A 2 4.424 0.220 -1.639 1.00 73.13 N ATOM 22 CA LEU A 2 5.776 0.751 -1.505 1.00 71.45 C ATOM 23 C LEU A 2 6.034 1.849 -2.532 1.00 13.44 C ATOM 24 O LEU A 2 5.378 1.928 -3.571 1.00 2.42 O ATOM 25 CB LEU A 2 6.804 -0.370 -1.672 1.00 73.03 C ATOM 26 CG LEU A 2 7.068 -1.228 -0.434 1.00 44.34 C ATOM 27 CD1 LEU A 2 7.620 -0.375 0.698 1.00 72.12 C ATOM 28 CD2 LEU A 2 5.797 -1.940 0.003 1.00 72.34 C ATOM 0 H LEU A 2 4.250 -0.274 -2.514 1.00 73.13 H new ATOM 0 HA LEU A 2 5.874 1.181 -0.508 1.00 71.45 H new ATOM 0 HB2 LEU A 2 6.471 -1.024 -2.478 1.00 73.03 H new ATOM 0 HB3 LEU A 2 7.747 0.074 -1.990 1.00 73.03 H new ATOM 0 HG LEU A 2 7.812 -1.982 -0.690 1.00 44.34 H new ATOM 0 HD11 LEU A 2 7.802 -1.002 1.571 1.00 72.12 H new ATOM 0 HD12 LEU A 2 8.555 0.088 0.382 1.00 72.12 H new ATOM 0 HD13 LEU A 2 6.899 0.402 0.953 1.00 72.12 H new ATOM 0 HD21 LEU A 2 6.004 -2.546 0.885 1.00 72.34 H new ATOM 0 HD22 LEU A 2 5.030 -1.203 0.241 1.00 72.34 H new ATOM 0 HD23 LEU A 2 5.444 -2.583 -0.804 1.00 72.34 H new ATOM 40 N PRO A 3 7.013 2.717 -2.236 1.00 54.42 N ATOM 41 CA PRO A 3 7.382 3.826 -3.122 1.00 34.22 C ATOM 42 C PRO A 3 8.060 3.345 -4.400 1.00 53.23 C ATOM 43 O PRO A 3 7.885 3.934 -5.467 1.00 40.04 O ATOM 44 CB PRO A 3 8.357 4.647 -2.275 1.00 64.40 C ATOM 45 CG PRO A 3 8.931 3.671 -1.306 1.00 13.54 C ATOM 46 CD PRO A 3 7.835 2.683 -1.015 1.00 40.42 C ATOM 0 HA PRO A 3 6.510 4.388 -3.457 1.00 34.22 H new ATOM 0 HB2 PRO A 3 9.135 5.097 -2.892 1.00 64.40 H new ATOM 0 HB3 PRO A 3 7.846 5.461 -1.761 1.00 64.40 H new ATOM 0 HG2 PRO A 3 9.805 3.172 -1.726 1.00 13.54 H new ATOM 0 HG3 PRO A 3 9.257 4.172 -0.394 1.00 13.54 H new ATOM 0 HD2 PRO A 3 8.233 1.686 -0.826 1.00 40.42 H new ATOM 0 HD3 PRO A 3 7.259 2.969 -0.135 1.00 40.42 H new ATOM 54 N LYS A 4 8.834 2.272 -4.286 1.00 61.51 N ATOM 55 CA LYS A 4 9.538 1.710 -5.433 1.00 32.31 C ATOM 56 C LYS A 4 8.555 1.276 -6.515 1.00 74.34 C ATOM 57 O LYS A 4 8.736 1.588 -7.693 1.00 13.35 O ATOM 58 CB LYS A 4 10.393 0.517 -4.998 1.00 43.53 C ATOM 59 CG LYS A 4 11.656 0.342 -5.824 1.00 30.20 C ATOM 60 CD LYS A 4 12.246 -1.048 -5.651 1.00 42.35 C ATOM 61 CE LYS A 4 13.690 -1.103 -6.127 1.00 51.10 C ATOM 62 NZ LYS A 4 14.155 -2.504 -6.326 1.00 3.54 N ATOM 0 H LYS A 4 8.990 1.773 -3.410 1.00 61.51 H new ATOM 0 HA LYS A 4 10.186 2.483 -5.845 1.00 32.31 H new ATOM 0 HB2 LYS A 4 10.668 0.640 -3.950 1.00 43.53 H new ATOM 0 HB3 LYS A 4 9.795 -0.392 -5.066 1.00 43.53 H new ATOM 0 HG2 LYS A 4 11.431 0.514 -6.876 1.00 30.20 H new ATOM 0 HG3 LYS A 4 12.392 1.090 -5.529 1.00 30.20 H new ATOM 0 HD2 LYS A 4 12.196 -1.338 -4.601 1.00 42.35 H new ATOM 0 HD3 LYS A 4 11.650 -1.770 -6.209 1.00 42.35 H new ATOM 0 HE2 LYS A 4 13.785 -0.552 -7.063 1.00 51.10 H new ATOM 0 HE3 LYS A 4 14.332 -0.607 -5.399 1.00 51.10 H new ATOM 0 HZ1 LYS A 4 15.143 -2.499 -6.650 1.00 3.54 H new ATOM 0 HZ2 LYS A 4 14.088 -3.023 -5.427 1.00 3.54 H new ATOM 0 HZ3 LYS A 4 13.559 -2.970 -7.040 1.00 3.54 H new ATOM 76 N ILE A 5 7.514 0.556 -6.109 1.00 63.22 N ATOM 77 CA ILE A 5 6.502 0.082 -7.045 1.00 31.04 C ATOM 78 C ILE A 5 5.508 1.187 -7.385 1.00 51.12 C ATOM 79 O ILE A 5 4.951 1.219 -8.483 1.00 55.32 O ATOM 80 CB ILE A 5 5.734 -1.127 -6.478 1.00 61.14 C ATOM 81 CG1 ILE A 5 5.152 -0.791 -5.104 1.00 20.01 C ATOM 82 CG2 ILE A 5 6.647 -2.341 -6.391 1.00 3.43 C ATOM 83 CD1 ILE A 5 4.091 -1.766 -4.642 1.00 43.42 C ATOM 0 H ILE A 5 7.350 0.288 -5.139 1.00 63.22 H new ATOM 0 HA ILE A 5 7.027 -0.223 -7.950 1.00 31.04 H new ATOM 0 HB ILE A 5 4.910 -1.364 -7.152 1.00 61.14 H new ATOM 0 HG12 ILE A 5 5.959 -0.771 -4.372 1.00 20.01 H new ATOM 0 HG13 ILE A 5 4.724 0.211 -5.135 1.00 20.01 H new ATOM 0 HG21 ILE A 5 6.090 -3.187 -5.989 1.00 3.43 H new ATOM 0 HG22 ILE A 5 7.017 -2.590 -7.386 1.00 3.43 H new ATOM 0 HG23 ILE A 5 7.489 -2.117 -5.736 1.00 3.43 H new ATOM 0 HD11 ILE A 5 3.723 -1.466 -3.661 1.00 43.42 H new ATOM 0 HD12 ILE A 5 3.265 -1.769 -5.353 1.00 43.42 H new ATOM 0 HD13 ILE A 5 4.519 -2.766 -4.578 1.00 43.42 H new ATOM 95 N LEU A 6 5.291 2.093 -6.438 1.00 23.22 N ATOM 96 CA LEU A 6 4.365 3.202 -6.637 1.00 44.34 C ATOM 97 C LEU A 6 4.907 4.184 -7.672 1.00 11.03 C ATOM 98 O LEU A 6 4.198 4.580 -8.597 1.00 12.01 O ATOM 99 CB LEU A 6 4.113 3.926 -5.314 1.00 0.23 C ATOM 100 CG LEU A 6 3.083 5.056 -5.352 1.00 63.12 C ATOM 101 CD1 LEU A 6 3.695 6.316 -5.945 1.00 70.32 C ATOM 102 CD2 LEU A 6 1.856 4.632 -6.146 1.00 0.12 C ATOM 0 H LEU A 6 5.744 2.081 -5.524 1.00 23.22 H new ATOM 0 HA LEU A 6 3.423 2.795 -7.006 1.00 44.34 H new ATOM 0 HB2 LEU A 6 3.789 3.191 -4.577 1.00 0.23 H new ATOM 0 HB3 LEU A 6 5.059 4.336 -4.961 1.00 0.23 H new ATOM 0 HG LEU A 6 2.772 5.274 -4.330 1.00 63.12 H new ATOM 0 HD11 LEU A 6 2.948 7.109 -5.964 1.00 70.32 H new ATOM 0 HD12 LEU A 6 4.542 6.630 -5.336 1.00 70.32 H new ATOM 0 HD13 LEU A 6 4.034 6.112 -6.961 1.00 70.32 H new ATOM 0 HD21 LEU A 6 1.134 5.448 -6.163 1.00 0.12 H new ATOM 0 HD22 LEU A 6 2.150 4.387 -7.167 1.00 0.12 H new ATOM 0 HD23 LEU A 6 1.404 3.757 -5.678 1.00 0.12 H new ATOM 114 N ARG A 7 6.168 4.571 -7.509 1.00 51.04 N ATOM 115 CA ARG A 7 6.805 5.505 -8.430 1.00 12.45 C ATOM 116 C ARG A 7 6.618 5.056 -9.876 1.00 4.41 C ATOM 117 O ARG A 7 6.428 5.878 -10.773 1.00 62.11 O ATOM 118 CB ARG A 7 8.296 5.631 -8.111 1.00 51.15 C ATOM 119 CG ARG A 7 8.926 6.910 -8.640 1.00 34.34 C ATOM 120 CD ARG A 7 8.531 8.114 -7.799 1.00 35.30 C ATOM 121 NE ARG A 7 9.429 9.246 -8.008 1.00 23.31 N ATOM 122 CZ ARG A 7 10.619 9.356 -7.427 1.00 51.52 C ATOM 123 NH1 ARG A 7 11.051 8.409 -6.607 1.00 34.33 N ATOM 124 NH2 ARG A 7 11.380 10.417 -7.667 1.00 74.13 N ATOM 0 H ARG A 7 6.768 4.253 -6.748 1.00 51.04 H new ATOM 0 HA ARG A 7 6.331 6.479 -8.307 1.00 12.45 H new ATOM 0 HB2 ARG A 7 8.433 5.589 -7.030 1.00 51.15 H new ATOM 0 HB3 ARG A 7 8.823 4.775 -8.533 1.00 51.15 H new ATOM 0 HG2 ARG A 7 10.011 6.808 -8.644 1.00 34.34 H new ATOM 0 HG3 ARG A 7 8.617 7.069 -9.673 1.00 34.34 H new ATOM 0 HD2 ARG A 7 7.511 8.410 -8.046 1.00 35.30 H new ATOM 0 HD3 ARG A 7 8.536 7.837 -6.745 1.00 35.30 H new ATOM 0 HE ARG A 7 9.127 9.993 -8.634 1.00 23.31 H new ATOM 0 HH11 ARG A 7 10.470 7.592 -6.420 1.00 34.33 H new ATOM 0 HH12 ARG A 7 11.965 8.497 -6.163 1.00 34.33 H new ATOM 0 HH21 ARG A 7 11.051 11.148 -8.298 1.00 74.13 H new ATOM 0 HH22 ARG A 7 12.293 10.501 -7.221 1.00 74.13 H new ATOM 138 N LYS A 8 6.675 3.747 -10.095 1.00 52.24 N ATOM 139 CA LYS A 8 6.512 3.187 -11.432 1.00 14.22 C ATOM 140 C LYS A 8 5.269 3.754 -12.111 1.00 71.31 C ATOM 141 O LYS A 8 5.315 4.158 -13.273 1.00 65.24 O ATOM 142 CB LYS A 8 6.416 1.662 -11.360 1.00 32.44 C ATOM 143 CG LYS A 8 7.698 0.993 -10.895 1.00 71.10 C ATOM 144 CD LYS A 8 8.625 0.694 -12.061 1.00 44.50 C ATOM 145 CE LYS A 8 9.419 1.925 -12.471 1.00 2.41 C ATOM 146 NZ LYS A 8 10.647 1.565 -13.234 1.00 15.44 N ATOM 0 H LYS A 8 6.833 3.053 -9.364 1.00 52.24 H new ATOM 0 HA LYS A 8 7.385 3.462 -12.023 1.00 14.22 H new ATOM 0 HB2 LYS A 8 5.607 1.389 -10.682 1.00 32.44 H new ATOM 0 HB3 LYS A 8 6.151 1.276 -12.344 1.00 32.44 H new ATOM 0 HG2 LYS A 8 8.208 1.639 -10.180 1.00 71.10 H new ATOM 0 HG3 LYS A 8 7.458 0.067 -10.373 1.00 71.10 H new ATOM 0 HD2 LYS A 8 9.311 -0.108 -11.786 1.00 44.50 H new ATOM 0 HD3 LYS A 8 8.041 0.337 -12.909 1.00 44.50 H new ATOM 0 HE2 LYS A 8 8.791 2.576 -13.080 1.00 2.41 H new ATOM 0 HE3 LYS A 8 9.697 2.491 -11.582 1.00 2.41 H new ATOM 0 HZ1 LYS A 8 11.160 2.431 -13.495 1.00 15.44 H new ATOM 0 HZ2 LYS A 8 11.258 0.965 -12.645 1.00 15.44 H new ATOM 0 HZ3 LYS A 8 10.381 1.047 -14.096 1.00 15.44 H new ATOM 160 N ILE A 9 4.161 3.781 -11.379 1.00 14.22 N ATOM 161 CA ILE A 9 2.907 4.301 -11.911 1.00 31.23 C ATOM 162 C ILE A 9 2.993 5.804 -12.152 1.00 1.11 C ATOM 163 O ILE A 9 2.467 6.317 -13.140 1.00 31.51 O ATOM 164 CB ILE A 9 1.729 4.011 -10.961 1.00 45.41 C ATOM 165 CG1 ILE A 9 1.551 2.503 -10.780 1.00 73.43 C ATOM 166 CG2 ILE A 9 0.452 4.642 -11.494 1.00 74.44 C ATOM 167 CD1 ILE A 9 2.392 1.924 -9.664 1.00 75.10 C ATOM 0 H ILE A 9 4.106 3.449 -10.416 1.00 14.22 H new ATOM 0 HA ILE A 9 2.732 3.793 -12.859 1.00 31.23 H new ATOM 0 HB ILE A 9 1.949 4.450 -9.988 1.00 45.41 H new ATOM 0 HG12 ILE A 9 0.501 2.291 -10.580 1.00 73.43 H new ATOM 0 HG13 ILE A 9 1.805 2.001 -11.713 1.00 73.43 H new ATOM 0 HG21 ILE A 9 -0.371 4.429 -10.812 1.00 74.44 H new ATOM 0 HG22 ILE A 9 0.586 5.721 -11.575 1.00 74.44 H new ATOM 0 HG23 ILE A 9 0.225 4.230 -12.477 1.00 74.44 H new ATOM 0 HD11 ILE A 9 2.214 0.851 -9.594 1.00 75.10 H new ATOM 0 HD12 ILE A 9 3.447 2.104 -9.872 1.00 75.10 H new ATOM 0 HD13 ILE A 9 2.122 2.399 -8.721 1.00 75.10 H new ATOM 179 N VAL A 10 3.662 6.506 -11.243 1.00 43.40 N ATOM 180 CA VAL A 10 3.821 7.951 -11.358 1.00 13.21 C ATOM 181 C VAL A 10 4.616 8.319 -12.606 1.00 12.35 C ATOM 182 O VAL A 10 4.185 9.150 -13.406 1.00 21.32 O ATOM 183 CB VAL A 10 4.526 8.539 -10.121 1.00 62.51 C ATOM 184 CG1 VAL A 10 4.601 10.055 -10.219 1.00 32.35 C ATOM 185 CG2 VAL A 10 3.811 8.112 -8.848 1.00 0.41 C ATOM 0 H VAL A 10 4.103 6.098 -10.419 1.00 43.40 H new ATOM 0 HA VAL A 10 2.819 8.375 -11.431 1.00 13.21 H new ATOM 0 HB VAL A 10 5.544 8.151 -10.086 1.00 62.51 H new ATOM 0 HG11 VAL A 10 5.102 10.452 -9.336 1.00 32.35 H new ATOM 0 HG12 VAL A 10 5.161 10.335 -11.111 1.00 32.35 H new ATOM 0 HG13 VAL A 10 3.593 10.466 -10.280 1.00 32.35 H new ATOM 0 HG21 VAL A 10 4.322 8.536 -7.984 1.00 0.41 H new ATOM 0 HG22 VAL A 10 2.781 8.469 -8.872 1.00 0.41 H new ATOM 0 HG23 VAL A 10 3.816 7.024 -8.775 1.00 0.41 H new ATOM 195 N ARG A 11 5.778 7.696 -12.765 1.00 64.51 N ATOM 196 CA ARG A 11 6.635 7.958 -13.915 1.00 73.05 C ATOM 197 C ARG A 11 5.862 7.784 -15.220 1.00 32.25 C ATOM 198 O ARG A 11 5.841 8.678 -16.065 1.00 4.14 O ATOM 199 CB ARG A 11 7.846 7.024 -13.900 1.00 4.33 C ATOM 200 CG ARG A 11 9.034 7.554 -14.687 1.00 73.02 C ATOM 201 CD ARG A 11 9.770 8.641 -13.920 1.00 43.25 C ATOM 202 NE ARG A 11 10.883 9.194 -14.688 1.00 23.22 N ATOM 203 CZ ARG A 11 11.891 9.865 -14.141 1.00 62.24 C ATOM 204 NH1 ARG A 11 11.926 10.065 -12.831 1.00 73.12 N ATOM 205 NH2 ARG A 11 12.867 10.337 -14.906 1.00 65.21 N ATOM 0 H ARG A 11 6.148 7.006 -12.112 1.00 64.51 H new ATOM 0 HA ARG A 11 6.980 8.990 -13.851 1.00 73.05 H new ATOM 0 HB2 ARG A 11 8.151 6.855 -12.867 1.00 4.33 H new ATOM 0 HB3 ARG A 11 7.553 6.057 -14.308 1.00 4.33 H new ATOM 0 HG2 ARG A 11 9.719 6.736 -14.908 1.00 73.02 H new ATOM 0 HG3 ARG A 11 8.691 7.950 -15.643 1.00 73.02 H new ATOM 0 HD2 ARG A 11 9.073 9.440 -13.665 1.00 43.25 H new ATOM 0 HD3 ARG A 11 10.145 8.232 -12.981 1.00 43.25 H new ATOM 0 HE ARG A 11 10.886 9.058 -15.699 1.00 23.22 H new ATOM 0 HH11 ARG A 11 11.178 9.703 -12.240 1.00 73.12 H new ATOM 0 HH12 ARG A 11 12.701 10.580 -12.414 1.00 73.12 H new ATOM 0 HH21 ARG A 11 12.844 10.185 -15.914 1.00 65.21 H new ATOM 0 HH22 ARG A 11 13.641 10.852 -14.486 1.00 65.21 H new ATOM 219 N ALA A 12 5.228 6.626 -15.376 1.00 12.25 N ATOM 220 CA ALA A 12 4.453 6.335 -16.575 1.00 53.42 C ATOM 221 C ALA A 12 3.331 7.351 -16.764 1.00 45.51 C ATOM 222 O ALA A 12 3.142 7.887 -17.857 1.00 65.23 O ATOM 223 CB ALA A 12 3.884 4.926 -16.507 1.00 62.33 C ATOM 0 H ALA A 12 5.236 5.874 -14.686 1.00 12.25 H new ATOM 0 HA ALA A 12 5.120 6.405 -17.434 1.00 53.42 H new ATOM 0 HB1 ALA A 12 3.307 4.723 -17.409 1.00 62.33 H new ATOM 0 HB2 ALA A 12 4.700 4.208 -16.428 1.00 62.33 H new ATOM 0 HB3 ALA A 12 3.236 4.837 -15.635 1.00 62.33 H new ATOM 229 N LEU A 13 2.590 7.613 -15.694 1.00 34.34 N ATOM 230 CA LEU A 13 1.486 8.565 -15.742 1.00 34.04 C ATOM 231 C LEU A 13 1.965 9.931 -16.221 1.00 4.33 C ATOM 232 O LEU A 13 2.684 10.633 -15.509 1.00 33.11 O ATOM 233 CB LEU A 13 0.837 8.694 -14.362 1.00 43.31 C ATOM 234 CG LEU A 13 -0.301 7.719 -14.061 1.00 61.52 C ATOM 235 CD1 LEU A 13 -0.610 7.702 -12.572 1.00 61.33 C ATOM 236 CD2 LEU A 13 -1.542 8.084 -14.861 1.00 55.24 C ATOM 0 H LEU A 13 2.733 7.180 -14.782 1.00 34.34 H new ATOM 0 HA LEU A 13 0.747 8.191 -16.451 1.00 34.04 H new ATOM 0 HB2 LEU A 13 1.611 8.563 -13.605 1.00 43.31 H new ATOM 0 HB3 LEU A 13 0.456 9.710 -14.256 1.00 43.31 H new ATOM 0 HG LEU A 13 0.016 6.719 -14.357 1.00 61.52 H new ATOM 0 HD11 LEU A 13 -1.423 7.002 -12.377 1.00 61.33 H new ATOM 0 HD12 LEU A 13 0.277 7.391 -12.020 1.00 61.33 H new ATOM 0 HD13 LEU A 13 -0.906 8.701 -12.250 1.00 61.33 H new ATOM 0 HD21 LEU A 13 -2.342 7.379 -14.634 1.00 55.24 H new ATOM 0 HD22 LEU A 13 -1.861 9.092 -14.597 1.00 55.24 H new ATOM 0 HD23 LEU A 13 -1.314 8.043 -15.926 1.00 55.24 H new