USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 118 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 180:sc= -0.12 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 1.172 -1.562 -2.160 1.00 42.53 N ATOM 18 CA ALA A 2 0.286 -2.182 -3.138 1.00 24.15 C ATOM 19 C ALA A 2 -1.177 -1.955 -2.774 1.00 71.10 C ATOM 20 O ALA A 2 -1.626 -2.343 -1.695 1.00 61.34 O ATOM 21 CB ALA A 2 0.581 -3.671 -3.246 1.00 15.11 C ATOM 0 HA ALA A 2 0.468 -1.715 -4.106 1.00 24.15 H new ATOM 0 HB1 ALA A 2 -0.087 -4.122 -3.979 1.00 15.11 H new ATOM 0 HB2 ALA A 2 1.615 -3.815 -3.560 1.00 15.11 H new ATOM 0 HB3 ALA A 2 0.427 -4.144 -2.276 1.00 15.11 H new ATOM 27 N ARG A 3 -1.916 -1.324 -3.680 1.00 50.34 N ATOM 28 CA ARG A 3 -3.329 -1.044 -3.454 1.00 3.54 C ATOM 29 C ARG A 3 -4.072 -2.307 -3.030 1.00 13.34 C ATOM 30 O ARG A 3 -5.058 -2.242 -2.296 1.00 23.52 O ATOM 31 CB ARG A 3 -3.965 -0.465 -4.719 1.00 11.44 C ATOM 32 CG ARG A 3 -4.359 -1.519 -5.740 1.00 21.43 C ATOM 33 CD ARG A 3 -4.475 -0.927 -7.136 1.00 20.44 C ATOM 34 NE ARG A 3 -4.650 -1.959 -8.155 1.00 5.22 N ATOM 35 CZ ARG A 3 -5.812 -2.546 -8.414 1.00 54.05 C ATOM 36 NH1 ARG A 3 -6.898 -2.205 -7.734 1.00 3.14 N ATOM 37 NH2 ARG A 3 -5.891 -3.476 -9.357 1.00 73.24 N ATOM 0 H ARG A 3 -1.560 -0.997 -4.578 1.00 50.34 H new ATOM 0 HA ARG A 3 -3.405 -0.312 -2.650 1.00 3.54 H new ATOM 0 HB2 ARG A 3 -4.850 0.108 -4.441 1.00 11.44 H new ATOM 0 HB3 ARG A 3 -3.266 0.232 -5.181 1.00 11.44 H new ATOM 0 HG2 ARG A 3 -3.618 -2.319 -5.743 1.00 21.43 H new ATOM 0 HG3 ARG A 3 -5.310 -1.967 -5.453 1.00 21.43 H new ATOM 0 HD2 ARG A 3 -5.319 -0.238 -7.169 1.00 20.44 H new ATOM 0 HD3 ARG A 3 -3.580 -0.346 -7.359 1.00 20.44 H new ATOM 0 HE ARG A 3 -3.834 -2.244 -8.697 1.00 5.22 H new ATOM 0 HH11 ARG A 3 -6.842 -1.489 -7.009 1.00 3.14 H new ATOM 0 HH12 ARG A 3 -7.789 -2.658 -7.936 1.00 3.14 H new ATOM 0 HH21 ARG A 3 -5.058 -3.740 -9.884 1.00 73.24 H new ATOM 0 HH22 ARG A 3 -6.784 -3.927 -9.555 1.00 73.24 H new ATOM 51 N GLY A 4 -3.593 -3.455 -3.498 1.00 23.13 N ATOM 52 CA GLY A 4 -4.224 -4.717 -3.157 1.00 53.42 C ATOM 53 C GLY A 4 -3.295 -5.645 -2.401 1.00 3.20 C ATOM 54 O GLY A 4 -2.390 -6.240 -2.986 1.00 41.24 O ATOM 0 H GLY A 4 -2.779 -3.534 -4.107 1.00 23.13 H new ATOM 0 HA2 GLY A 4 -5.111 -4.525 -2.553 1.00 53.42 H new ATOM 0 HA3 GLY A 4 -4.561 -5.209 -4.069 1.00 53.42 H new ATOM 58 N TRP A 5 -3.516 -5.768 -1.097 1.00 52.33 N ATOM 59 CA TRP A 5 -2.690 -6.629 -0.260 1.00 25.24 C ATOM 60 C TRP A 5 -3.540 -7.678 0.449 1.00 1.42 C ATOM 61 O TRP A 5 -3.611 -8.829 0.018 1.00 0.25 O ATOM 62 CB TRP A 5 -1.925 -5.794 0.769 1.00 55.20 C ATOM 63 CG TRP A 5 -0.601 -5.302 0.269 1.00 23.52 C ATOM 64 CD1 TRP A 5 -0.084 -4.047 0.416 1.00 24.12 C ATOM 65 CD2 TRP A 5 0.374 -6.057 -0.460 1.00 33.03 C ATOM 66 NE1 TRP A 5 1.154 -3.976 -0.177 1.00 54.34 N ATOM 67 CE2 TRP A 5 1.457 -5.196 -0.721 1.00 43.30 C ATOM 68 CE3 TRP A 5 0.437 -7.377 -0.915 1.00 43.41 C ATOM 69 CZ2 TRP A 5 2.588 -5.613 -1.418 1.00 0.10 C ATOM 70 CZ3 TRP A 5 1.560 -7.789 -1.607 1.00 21.00 C ATOM 71 CH2 TRP A 5 2.623 -6.910 -1.852 1.00 65.14 C ATOM 0 H TRP A 5 -4.260 -5.282 -0.597 1.00 52.33 H new ATOM 0 HA TRP A 5 -1.976 -7.142 -0.904 1.00 25.24 H new ATOM 0 HB2 TRP A 5 -2.536 -4.939 1.059 1.00 55.20 H new ATOM 0 HB3 TRP A 5 -1.767 -6.392 1.666 1.00 55.20 H new ATOM 0 HD1 TRP A 5 -0.575 -3.230 0.924 1.00 24.12 H new ATOM 0 HE1 TRP A 5 1.750 -3.149 -0.207 1.00 54.34 H new ATOM 0 HE3 TRP A 5 -0.377 -8.062 -0.729 1.00 43.41 H new ATOM 0 HZ2 TRP A 5 3.408 -4.937 -1.609 1.00 0.10 H new ATOM 0 HZ3 TRP A 5 1.619 -8.806 -1.965 1.00 21.00 H new ATOM 0 HH2 TRP A 5 3.488 -7.263 -2.394 1.00 65.14 H new ATOM 82 N LYS A 6 -4.184 -7.273 1.538 1.00 12.24 N ATOM 83 CA LYS A 6 -5.032 -8.177 2.307 1.00 43.31 C ATOM 84 C LYS A 6 -5.643 -9.246 1.407 1.00 31.02 C ATOM 85 O LYS A 6 -5.545 -10.440 1.691 1.00 3.11 O ATOM 86 CB LYS A 6 -6.141 -7.393 3.012 1.00 51.01 C ATOM 87 CG LYS A 6 -6.614 -6.176 2.235 1.00 31.43 C ATOM 88 CD LYS A 6 -7.714 -5.435 2.976 1.00 12.02 C ATOM 89 CE LYS A 6 -9.089 -5.988 2.632 1.00 43.35 C ATOM 90 NZ LYS A 6 -9.799 -5.131 1.643 1.00 52.55 N ATOM 0 H LYS A 6 -4.135 -6.324 1.909 1.00 12.24 H new ATOM 0 HA LYS A 6 -4.411 -8.669 3.056 1.00 43.31 H new ATOM 0 HB2 LYS A 6 -6.989 -8.055 3.185 1.00 51.01 H new ATOM 0 HB3 LYS A 6 -5.782 -7.072 3.990 1.00 51.01 H new ATOM 0 HG2 LYS A 6 -5.773 -5.504 2.063 1.00 31.43 H new ATOM 0 HG3 LYS A 6 -6.979 -6.487 1.256 1.00 31.43 H new ATOM 0 HD2 LYS A 6 -7.547 -5.514 4.050 1.00 12.02 H new ATOM 0 HD3 LYS A 6 -7.674 -4.375 2.724 1.00 12.02 H new ATOM 0 HE2 LYS A 6 -8.985 -6.996 2.231 1.00 43.35 H new ATOM 0 HE3 LYS A 6 -9.687 -6.066 3.540 1.00 43.35 H new ATOM 0 HZ1 LYS A 6 -10.732 -5.541 1.435 1.00 52.55 H new ATOM 0 HZ2 LYS A 6 -9.921 -4.176 2.036 1.00 52.55 H new ATOM 0 HZ3 LYS A 6 -9.241 -5.077 0.767 1.00 52.55 H new ATOM 104 N ARG A 7 -6.273 -8.810 0.321 1.00 0.22 N ATOM 105 CA ARG A 7 -6.900 -9.730 -0.620 1.00 22.11 C ATOM 106 C ARG A 7 -5.872 -10.292 -1.598 1.00 3.52 C ATOM 107 O ARG A 7 -5.468 -11.450 -1.494 1.00 61.02 O ATOM 108 CB ARG A 7 -8.018 -9.024 -1.389 1.00 11.24 C ATOM 109 CG ARG A 7 -8.732 -9.921 -2.386 1.00 35.32 C ATOM 110 CD ARG A 7 -9.450 -11.067 -1.690 1.00 21.24 C ATOM 111 NE ARG A 7 -9.135 -12.358 -2.295 1.00 75.43 N ATOM 112 CZ ARG A 7 -9.369 -13.524 -1.703 1.00 61.20 C ATOM 113 NH1 ARG A 7 -9.917 -13.561 -0.496 1.00 44.41 N ATOM 114 NH2 ARG A 7 -9.055 -14.657 -2.319 1.00 21.15 N ATOM 0 H ARG A 7 -6.363 -7.825 0.071 1.00 0.22 H new ATOM 0 HA ARG A 7 -7.326 -10.557 -0.051 1.00 22.11 H new ATOM 0 HB2 ARG A 7 -8.746 -8.634 -0.678 1.00 11.24 H new ATOM 0 HB3 ARG A 7 -7.599 -8.168 -1.918 1.00 11.24 H new ATOM 0 HG2 ARG A 7 -9.451 -9.333 -2.956 1.00 35.32 H new ATOM 0 HG3 ARG A 7 -8.011 -10.321 -3.098 1.00 35.32 H new ATOM 0 HD2 ARG A 7 -9.171 -11.083 -0.636 1.00 21.24 H new ATOM 0 HD3 ARG A 7 -10.526 -10.900 -1.733 1.00 21.24 H new ATOM 0 HE ARG A 7 -8.712 -12.365 -3.223 1.00 75.43 H new ATOM 0 HH11 ARG A 7 -10.160 -12.693 -0.019 1.00 44.41 H new ATOM 0 HH12 ARG A 7 -10.095 -14.458 -0.044 1.00 44.41 H new ATOM 0 HH21 ARG A 7 -8.634 -14.633 -3.248 1.00 21.15 H new ATOM 0 HH22 ARG A 7 -9.235 -15.552 -1.864 1.00 21.15 H new ATOM 128 N LYS A 8 -5.452 -9.463 -2.548 1.00 13.32 N ATOM 129 CA LYS A 8 -4.471 -9.874 -3.545 1.00 30.44 C ATOM 130 C LYS A 8 -3.065 -9.884 -2.953 1.00 33.45 C ATOM 131 O LYS A 8 -2.522 -8.836 -2.602 1.00 21.31 O ATOM 132 CB LYS A 8 -4.520 -8.939 -4.755 1.00 5.13 C ATOM 133 CG LYS A 8 -5.753 -9.129 -5.621 1.00 44.41 C ATOM 134 CD LYS A 8 -5.476 -10.063 -6.787 1.00 53.43 C ATOM 135 CE LYS A 8 -5.611 -11.521 -6.377 1.00 64.12 C ATOM 136 NZ LYS A 8 -5.525 -12.437 -7.548 1.00 40.24 N ATOM 0 H LYS A 8 -5.776 -8.501 -2.648 1.00 13.32 H new ATOM 0 HA LYS A 8 -4.718 -10.886 -3.866 1.00 30.44 H new ATOM 0 HB2 LYS A 8 -4.486 -7.906 -4.407 1.00 5.13 H new ATOM 0 HB3 LYS A 8 -3.630 -9.100 -5.364 1.00 5.13 H new ATOM 0 HG2 LYS A 8 -6.565 -9.532 -5.016 1.00 44.41 H new ATOM 0 HG3 LYS A 8 -6.086 -8.162 -5.999 1.00 44.41 H new ATOM 0 HD2 LYS A 8 -6.169 -9.847 -7.600 1.00 53.43 H new ATOM 0 HD3 LYS A 8 -4.471 -9.883 -7.168 1.00 53.43 H new ATOM 0 HE2 LYS A 8 -4.827 -11.771 -5.662 1.00 64.12 H new ATOM 0 HE3 LYS A 8 -6.564 -11.669 -5.870 1.00 64.12 H new ATOM 0 HZ1 LYS A 8 -5.621 -13.421 -7.227 1.00 40.24 H new ATOM 0 HZ2 LYS A 8 -6.288 -12.215 -8.219 1.00 40.24 H new ATOM 0 HZ3 LYS A 8 -4.605 -12.315 -8.018 1.00 40.24 H new ATOM 150 N CYS A 9 -2.482 -11.073 -2.845 1.00 71.04 N ATOM 151 CA CYS A 9 -1.139 -11.219 -2.296 1.00 44.23 C ATOM 152 C CYS A 9 -0.173 -11.745 -3.353 1.00 73.14 C ATOM 153 O CYS A 9 0.237 -12.906 -3.332 1.00 54.23 O ATOM 154 CB CYS A 9 -1.157 -12.160 -1.091 1.00 71.22 C ATOM 155 SG CYS A 9 -2.007 -13.727 -1.392 1.00 34.42 S ATOM 0 H CYS A 9 -2.918 -11.950 -3.130 1.00 71.04 H new ATOM 0 HA CYS A 9 -0.797 -10.235 -1.974 1.00 44.23 H new ATOM 0 HB2 CYS A 9 -0.130 -12.368 -0.790 1.00 71.22 H new ATOM 0 HB3 CYS A 9 -1.638 -11.653 -0.254 1.00 71.22 H new ATOM 0 HG CYS A 9 -1.968 -14.456 -0.316 1.00 34.42 H new ATOM 161 N PRO A 10 0.198 -10.873 -4.302 1.00 43.04 N ATOM 162 CA PRO A 10 1.119 -11.228 -5.387 1.00 13.43 C ATOM 163 C PRO A 10 2.544 -11.444 -4.890 1.00 30.33 C ATOM 164 O PRO A 10 3.236 -12.360 -5.336 1.00 73.45 O ATOM 165 CB PRO A 10 1.056 -10.014 -6.317 1.00 15.41 C ATOM 166 CG PRO A 10 0.652 -8.882 -5.436 1.00 3.01 C ATOM 167 CD PRO A 10 -0.251 -9.473 -4.389 1.00 71.45 C ATOM 0 HA PRO A 10 0.840 -12.166 -5.868 1.00 13.43 H new ATOM 0 HB2 PRO A 10 2.021 -9.825 -6.787 1.00 15.41 H new ATOM 0 HB3 PRO A 10 0.335 -10.167 -7.120 1.00 15.41 H new ATOM 0 HG2 PRO A 10 1.523 -8.413 -4.980 1.00 3.01 H new ATOM 0 HG3 PRO A 10 0.136 -8.109 -6.006 1.00 3.01 H new ATOM 0 HD2 PRO A 10 -0.149 -8.958 -3.434 1.00 71.45 H new ATOM 0 HD3 PRO A 10 -1.300 -9.405 -4.678 1.00 71.45 H new ATOM 175 N LEU A 11 2.978 -10.597 -3.963 1.00 54.12 N ATOM 176 CA LEU A 11 4.322 -10.696 -3.404 1.00 75.14 C ATOM 177 C LEU A 11 4.269 -10.922 -1.897 1.00 22.21 C ATOM 178 O LEU A 11 4.451 -12.043 -1.420 1.00 5.41 O ATOM 179 CB LEU A 11 5.119 -9.428 -3.714 1.00 53.20 C ATOM 180 CG LEU A 11 4.384 -8.352 -4.514 1.00 50.32 C ATOM 181 CD1 LEU A 11 5.106 -7.018 -4.404 1.00 3.00 C ATOM 182 CD2 LEU A 11 4.250 -8.769 -5.972 1.00 21.05 C ATOM 0 H LEU A 11 2.419 -9.834 -3.582 1.00 54.12 H new ATOM 0 HA LEU A 11 4.818 -11.551 -3.863 1.00 75.14 H new ATOM 0 HB2 LEU A 11 5.448 -8.990 -2.772 1.00 53.20 H new ATOM 0 HB3 LEU A 11 6.016 -9.712 -4.264 1.00 53.20 H new ATOM 0 HG LEU A 11 3.384 -8.236 -4.096 1.00 50.32 H new ATOM 0 HD11 LEU A 11 4.568 -6.265 -4.980 1.00 3.00 H new ATOM 0 HD12 LEU A 11 5.149 -6.713 -3.358 1.00 3.00 H new ATOM 0 HD13 LEU A 11 6.118 -7.119 -4.795 1.00 3.00 H new ATOM 0 HD21 LEU A 11 3.724 -7.991 -6.526 1.00 21.05 H new ATOM 0 HD22 LEU A 11 5.241 -8.914 -6.402 1.00 21.05 H new ATOM 0 HD23 LEU A 11 3.688 -9.701 -6.034 1.00 21.05 H new ATOM 194 N PHE A 12 4.017 -9.851 -1.152 1.00 31.34 N ATOM 195 CA PHE A 12 3.939 -9.933 0.302 1.00 11.13 C ATOM 196 C PHE A 12 2.585 -9.437 0.803 1.00 25.21 C ATOM 197 O PHE A 12 2.417 -8.256 1.104 1.00 22.44 O ATOM 198 CB PHE A 12 5.063 -9.114 0.941 1.00 32.42 C ATOM 199 CG PHE A 12 5.741 -8.177 -0.017 1.00 14.23 C ATOM 200 CD1 PHE A 12 5.240 -6.903 -0.231 1.00 0.21 C ATOM 201 CD2 PHE A 12 6.878 -8.570 -0.703 1.00 41.13 C ATOM 202 CE1 PHE A 12 5.862 -6.037 -1.111 1.00 74.34 C ATOM 203 CE2 PHE A 12 7.504 -7.709 -1.585 1.00 1.24 C ATOM 204 CZ PHE A 12 6.995 -6.441 -1.790 1.00 34.51 C ATOM 0 H PHE A 12 3.863 -8.916 -1.531 1.00 31.34 H new ATOM 0 HA PHE A 12 4.052 -10.979 0.589 1.00 11.13 H new ATOM 0 HB2 PHE A 12 4.655 -8.539 1.772 1.00 32.42 H new ATOM 0 HB3 PHE A 12 5.805 -9.794 1.358 1.00 32.42 H new ATOM 0 HD1 PHE A 12 4.353 -6.583 0.296 1.00 0.21 H new ATOM 0 HD2 PHE A 12 7.280 -9.560 -0.547 1.00 41.13 H new ATOM 0 HE1 PHE A 12 5.463 -5.046 -1.267 1.00 74.34 H new ATOM 0 HE2 PHE A 12 8.390 -8.027 -2.114 1.00 1.24 H new ATOM 0 HZ PHE A 12 7.482 -5.767 -2.480 1.00 34.51 H new ATOM 214 N GLY A 13 1.622 -10.350 0.889 1.00 42.14 N ATOM 215 CA GLY A 13 0.296 -9.987 1.352 1.00 33.12 C ATOM 216 C GLY A 13 0.193 -9.975 2.865 1.00 63.15 C ATOM 217 O GLY A 13 -0.774 -9.459 3.425 1.00 31.50 O ATOM 0 H GLY A 13 1.737 -11.334 0.646 1.00 42.14 H new ATOM 0 HA2 GLY A 13 0.037 -9.001 0.965 1.00 33.12 H new ATOM 0 HA3 GLY A 13 -0.432 -10.690 0.947 1.00 33.12 H new ATOM 221 N LYS A 14 1.193 -10.546 3.528 1.00 32.02 N ATOM 222 CA LYS A 14 1.212 -10.600 4.985 1.00 22.11 C ATOM 223 C LYS A 14 1.557 -9.237 5.576 1.00 51.44 C ATOM 224 O LYS A 14 0.828 -8.711 6.416 1.00 40.12 O ATOM 225 CB LYS A 14 2.223 -11.645 5.464 1.00 74.22 C ATOM 226 CG LYS A 14 2.161 -12.950 4.689 1.00 62.11 C ATOM 227 CD LYS A 14 3.412 -13.162 3.853 1.00 5.23 C ATOM 228 CE LYS A 14 4.622 -13.460 4.726 1.00 33.42 C ATOM 229 NZ LYS A 14 4.638 -14.877 5.185 1.00 64.01 N ATOM 0 H LYS A 14 2.001 -10.978 3.079 1.00 32.02 H new ATOM 0 HA LYS A 14 0.216 -10.883 5.326 1.00 22.11 H new ATOM 0 HB2 LYS A 14 3.228 -11.231 5.382 1.00 74.22 H new ATOM 0 HB3 LYS A 14 2.048 -11.850 6.520 1.00 74.22 H new ATOM 0 HG2 LYS A 14 2.041 -13.781 5.384 1.00 62.11 H new ATOM 0 HG3 LYS A 14 1.285 -12.948 4.040 1.00 62.11 H new ATOM 0 HD2 LYS A 14 3.251 -13.986 3.158 1.00 5.23 H new ATOM 0 HD3 LYS A 14 3.605 -12.273 3.253 1.00 5.23 H new ATOM 0 HE2 LYS A 14 5.534 -13.249 4.168 1.00 33.42 H new ATOM 0 HE3 LYS A 14 4.618 -12.798 5.592 1.00 33.42 H new ATOM 0 HZ1 LYS A 14 5.477 -15.041 5.777 1.00 64.01 H new ATOM 0 HZ2 LYS A 14 3.780 -15.072 5.739 1.00 64.01 H new ATOM 0 HZ3 LYS A 14 4.668 -15.509 4.360 1.00 64.01 H new