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 45:sc= 0.0159 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 0.673 -1.580 -2.274 1.00 52.52 N ATOM 18 CA ALA A 2 -0.191 -2.277 -3.219 1.00 43.53 C ATOM 19 C ALA A 2 -1.642 -2.261 -2.751 1.00 61.32 C ATOM 20 O ALA A 2 -1.961 -2.759 -1.671 1.00 61.24 O ATOM 21 CB ALA A 2 0.288 -3.708 -3.415 1.00 52.51 C ATOM 0 HA ALA A 2 -0.140 -1.755 -4.174 1.00 43.53 H new ATOM 0 HB1 ALA A 2 -0.366 -4.217 -4.123 1.00 52.51 H new ATOM 0 HB2 ALA A 2 1.307 -3.701 -3.803 1.00 52.51 H new ATOM 0 HB3 ALA A 2 0.267 -4.233 -2.460 1.00 52.51 H new ATOM 27 N ARG A 3 -2.517 -1.687 -3.570 1.00 1.51 N ATOM 28 CA ARG A 3 -3.934 -1.605 -3.238 1.00 52.01 C ATOM 29 C ARG A 3 -4.483 -2.977 -2.858 1.00 54.11 C ATOM 30 O ARG A 3 -5.408 -3.086 -2.054 1.00 1.22 O ATOM 31 CB ARG A 3 -4.724 -1.037 -4.418 1.00 52.34 C ATOM 32 CG ARG A 3 -4.948 -2.038 -5.540 1.00 12.21 C ATOM 33 CD ARG A 3 -3.661 -2.321 -6.299 1.00 55.23 C ATOM 34 NE ARG A 3 -3.903 -2.542 -7.723 1.00 32.15 N ATOM 35 CZ ARG A 3 -4.448 -3.650 -8.212 1.00 35.23 C ATOM 36 NH1 ARG A 3 -4.807 -4.632 -7.396 1.00 71.34 N ATOM 37 NH2 ARG A 3 -4.637 -3.777 -9.519 1.00 65.31 N ATOM 0 H ARG A 3 -2.269 -1.272 -4.468 1.00 1.51 H new ATOM 0 HA ARG A 3 -4.043 -0.939 -2.382 1.00 52.01 H new ATOM 0 HB2 ARG A 3 -5.691 -0.683 -4.060 1.00 52.34 H new ATOM 0 HB3 ARG A 3 -4.195 -0.171 -4.815 1.00 52.34 H new ATOM 0 HG2 ARG A 3 -5.340 -2.967 -5.127 1.00 12.21 H new ATOM 0 HG3 ARG A 3 -5.700 -1.653 -6.228 1.00 12.21 H new ATOM 0 HD2 ARG A 3 -2.974 -1.484 -6.174 1.00 55.23 H new ATOM 0 HD3 ARG A 3 -3.175 -3.199 -5.873 1.00 55.23 H new ATOM 0 HE ARG A 3 -3.639 -1.805 -8.377 1.00 32.15 H new ATOM 0 HH11 ARG A 3 -4.665 -4.537 -6.390 1.00 71.34 H new ATOM 0 HH12 ARG A 3 -5.225 -5.482 -7.774 1.00 71.34 H new ATOM 0 HH21 ARG A 3 -4.364 -3.023 -10.149 1.00 65.31 H new ATOM 0 HH22 ARG A 3 -5.056 -4.628 -9.893 1.00 65.31 H new ATOM 51 N GLY A 4 -3.907 -4.023 -3.443 1.00 51.54 N ATOM 52 CA GLY A 4 -4.352 -5.373 -3.154 1.00 72.22 C ATOM 53 C GLY A 4 -3.299 -6.188 -2.430 1.00 14.05 C ATOM 54 O GLY A 4 -2.343 -6.664 -3.042 1.00 13.12 O ATOM 0 H GLY A 4 -3.140 -3.959 -4.112 1.00 51.54 H new ATOM 0 HA2 GLY A 4 -5.256 -5.332 -2.547 1.00 72.22 H new ATOM 0 HA3 GLY A 4 -4.616 -5.872 -4.086 1.00 72.22 H new ATOM 58 N TRP A 5 -3.473 -6.348 -1.123 1.00 14.33 N ATOM 59 CA TRP A 5 -2.529 -7.109 -0.314 1.00 22.45 C ATOM 60 C TRP A 5 -3.225 -8.270 0.389 1.00 53.25 C ATOM 61 O TRP A 5 -3.157 -9.413 -0.063 1.00 74.13 O ATOM 62 CB TRP A 5 -1.860 -6.200 0.719 1.00 55.23 C ATOM 63 CG TRP A 5 -0.634 -5.512 0.199 1.00 14.01 C ATOM 64 CD1 TRP A 5 -0.299 -4.198 0.364 1.00 33.45 C ATOM 65 CD2 TRP A 5 0.418 -6.103 -0.572 1.00 13.52 C ATOM 66 NE1 TRP A 5 0.898 -3.937 -0.257 1.00 52.22 N ATOM 67 CE2 TRP A 5 1.359 -5.089 -0.838 1.00 54.41 C ATOM 68 CE3 TRP A 5 0.658 -7.389 -1.061 1.00 73.31 C ATOM 69 CZ2 TRP A 5 2.518 -5.324 -1.573 1.00 12.55 C ATOM 70 CZ3 TRP A 5 1.809 -7.621 -1.790 1.00 54.31 C ATOM 71 CH2 TRP A 5 2.727 -6.593 -2.040 1.00 3.44 C ATOM 0 H TRP A 5 -4.259 -5.961 -0.601 1.00 14.33 H new ATOM 0 HA TRP A 5 -1.766 -7.515 -0.979 1.00 22.45 H new ATOM 0 HB2 TRP A 5 -2.577 -5.449 1.050 1.00 55.23 H new ATOM 0 HB3 TRP A 5 -1.592 -6.792 1.594 1.00 55.23 H new ATOM 0 HD1 TRP A 5 -0.889 -3.471 0.903 1.00 33.45 H new ATOM 0 HE1 TRP A 5 1.368 -3.032 -0.282 1.00 52.22 H new ATOM 0 HE3 TRP A 5 -0.044 -8.188 -0.873 1.00 73.31 H new ATOM 0 HZ2 TRP A 5 3.227 -4.533 -1.768 1.00 12.55 H new ATOM 0 HZ3 TRP A 5 2.004 -8.612 -2.173 1.00 54.31 H new ATOM 0 HH2 TRP A 5 3.617 -6.806 -2.613 1.00 3.44 H new ATOM 82 N LYS A 6 -3.896 -7.969 1.496 1.00 65.42 N ATOM 83 CA LYS A 6 -4.607 -8.987 2.260 1.00 24.23 C ATOM 84 C LYS A 6 -5.096 -10.109 1.350 1.00 54.55 C ATOM 85 O LYS A 6 -4.861 -11.287 1.618 1.00 12.34 O ATOM 86 CB LYS A 6 -5.791 -8.363 3.001 1.00 34.10 C ATOM 87 CG LYS A 6 -6.506 -7.284 2.206 1.00 61.22 C ATOM 88 CD LYS A 6 -7.563 -6.583 3.042 1.00 10.20 C ATOM 89 CE LYS A 6 -8.891 -7.324 2.998 1.00 43.31 C ATOM 90 NZ LYS A 6 -9.965 -6.579 3.711 1.00 32.54 N ATOM 0 H LYS A 6 -3.962 -7.028 1.884 1.00 65.42 H new ATOM 0 HA LYS A 6 -3.914 -9.410 2.987 1.00 24.23 H new ATOM 0 HB2 LYS A 6 -6.504 -9.147 3.256 1.00 34.10 H new ATOM 0 HB3 LYS A 6 -5.437 -7.937 3.940 1.00 34.10 H new ATOM 0 HG2 LYS A 6 -5.780 -6.553 1.848 1.00 61.22 H new ATOM 0 HG3 LYS A 6 -6.972 -7.728 1.326 1.00 61.22 H new ATOM 0 HD2 LYS A 6 -7.221 -6.508 4.074 1.00 10.20 H new ATOM 0 HD3 LYS A 6 -7.701 -5.565 2.677 1.00 10.20 H new ATOM 0 HE2 LYS A 6 -9.185 -7.481 1.960 1.00 43.31 H new ATOM 0 HE3 LYS A 6 -8.772 -8.310 3.448 1.00 43.31 H new ATOM 0 HZ1 LYS A 6 -10.854 -7.116 3.659 1.00 32.54 H new ATOM 0 HZ2 LYS A 6 -9.696 -6.451 4.707 1.00 32.54 H new ATOM 0 HZ3 LYS A 6 -10.096 -5.648 3.266 1.00 32.54 H new ATOM 104 N ARG A 7 -5.777 -9.734 0.271 1.00 20.11 N ATOM 105 CA ARG A 7 -6.299 -10.709 -0.679 1.00 53.41 C ATOM 106 C ARG A 7 -5.230 -11.106 -1.693 1.00 34.42 C ATOM 107 O ARG A 7 -4.681 -12.206 -1.633 1.00 23.53 O ATOM 108 CB ARG A 7 -7.520 -10.141 -1.405 1.00 50.25 C ATOM 109 CG ARG A 7 -8.753 -10.024 -0.525 1.00 32.34 C ATOM 110 CD ARG A 7 -10.018 -9.867 -1.354 1.00 43.15 C ATOM 111 NE ARG A 7 -11.055 -10.814 -0.956 1.00 73.21 N ATOM 112 CZ ARG A 7 -12.330 -10.701 -1.312 1.00 50.22 C ATOM 113 NH1 ARG A 7 -12.722 -9.686 -2.071 1.00 31.53 N ATOM 114 NH2 ARG A 7 -13.215 -11.603 -0.910 1.00 34.52 N ATOM 0 H ARG A 7 -5.980 -8.763 0.034 1.00 20.11 H new ATOM 0 HA ARG A 7 -6.596 -11.598 -0.123 1.00 53.41 H new ATOM 0 HB2 ARG A 7 -7.271 -9.156 -1.800 1.00 50.25 H new ATOM 0 HB3 ARG A 7 -7.753 -10.777 -2.259 1.00 50.25 H new ATOM 0 HG2 ARG A 7 -8.837 -10.910 0.104 1.00 32.34 H new ATOM 0 HG3 ARG A 7 -8.645 -9.168 0.142 1.00 32.34 H new ATOM 0 HD2 ARG A 7 -10.396 -8.850 -1.249 1.00 43.15 H new ATOM 0 HD3 ARG A 7 -9.781 -10.011 -2.408 1.00 43.15 H new ATOM 0 HE ARG A 7 -10.786 -11.606 -0.372 1.00 73.21 H new ATOM 0 HH11 ARG A 7 -12.044 -8.990 -2.382 1.00 31.53 H new ATOM 0 HH12 ARG A 7 -13.701 -9.601 -2.343 1.00 31.53 H new ATOM 0 HH21 ARG A 7 -12.917 -12.385 -0.327 1.00 34.52 H new ATOM 0 HH22 ARG A 7 -14.194 -11.515 -1.184 1.00 34.52 H new ATOM 128 N LYS A 8 -4.941 -10.204 -2.624 1.00 63.22 N ATOM 129 CA LYS A 8 -3.938 -10.459 -3.651 1.00 44.02 C ATOM 130 C LYS A 8 -2.529 -10.355 -3.074 1.00 75.50 C ATOM 131 O LYS A 8 -2.104 -9.285 -2.639 1.00 11.33 O ATOM 132 CB LYS A 8 -4.100 -9.470 -4.808 1.00 61.42 C ATOM 133 CG LYS A 8 -5.468 -9.524 -5.467 1.00 4.04 C ATOM 134 CD LYS A 8 -5.357 -9.536 -6.982 1.00 21.40 C ATOM 135 CE LYS A 8 -4.825 -10.867 -7.491 1.00 60.31 C ATOM 136 NZ LYS A 8 -4.434 -10.796 -8.926 1.00 42.12 N ATOM 0 H LYS A 8 -5.387 -9.289 -2.689 1.00 63.22 H new ATOM 0 HA LYS A 8 -4.086 -11.473 -4.023 1.00 44.02 H new ATOM 0 HB2 LYS A 8 -3.923 -8.460 -4.439 1.00 61.42 H new ATOM 0 HB3 LYS A 8 -3.336 -9.673 -5.558 1.00 61.42 H new ATOM 0 HG2 LYS A 8 -5.999 -10.416 -5.133 1.00 4.04 H new ATOM 0 HG3 LYS A 8 -6.059 -8.664 -5.151 1.00 4.04 H new ATOM 0 HD2 LYS A 8 -6.336 -9.342 -7.421 1.00 21.40 H new ATOM 0 HD3 LYS A 8 -4.697 -8.731 -7.306 1.00 21.40 H new ATOM 0 HE2 LYS A 8 -3.963 -11.166 -6.894 1.00 60.31 H new ATOM 0 HE3 LYS A 8 -5.586 -11.636 -7.360 1.00 60.31 H new ATOM 0 HZ1 LYS A 8 -4.077 -11.723 -9.235 1.00 42.12 H new ATOM 0 HZ2 LYS A 8 -5.262 -10.536 -9.499 1.00 42.12 H new ATOM 0 HZ3 LYS A 8 -3.690 -10.080 -9.048 1.00 42.12 H new ATOM 150 N CYS A 9 -1.811 -11.473 -3.075 1.00 52.20 N ATOM 151 CA CYS A 9 -0.450 -11.507 -2.552 1.00 30.22 C ATOM 152 C CYS A 9 0.553 -11.791 -3.665 1.00 3.20 C ATOM 153 O CYS A 9 1.118 -12.880 -3.762 1.00 62.44 O ATOM 154 CB CYS A 9 -0.329 -12.568 -1.457 1.00 61.21 C ATOM 155 SG CYS A 9 -1.653 -12.514 -0.226 1.00 45.54 S ATOM 0 H CYS A 9 -2.148 -12.367 -3.432 1.00 52.20 H new ATOM 0 HA CYS A 9 -0.226 -10.529 -2.127 1.00 30.22 H new ATOM 0 HB2 CYS A 9 -0.319 -13.554 -1.921 1.00 61.21 H new ATOM 0 HB3 CYS A 9 0.628 -12.445 -0.951 1.00 61.21 H new ATOM 0 HG CYS A 9 -2.798 -12.371 -0.826 1.00 45.54 H new ATOM 161 N PRO A 10 0.780 -10.788 -4.527 1.00 23.42 N ATOM 162 CA PRO A 10 1.715 -10.906 -5.650 1.00 22.33 C ATOM 163 C PRO A 10 3.168 -10.971 -5.190 1.00 52.24 C ATOM 164 O PRO A 10 3.944 -11.801 -5.666 1.00 52.20 O ATOM 165 CB PRO A 10 1.465 -9.629 -6.455 1.00 3.30 C ATOM 166 CG PRO A 10 0.932 -8.654 -5.463 1.00 11.22 C ATOM 167 CD PRO A 10 0.142 -9.462 -4.471 1.00 61.41 C ATOM 0 HA PRO A 10 1.556 -11.822 -6.219 1.00 22.33 H new ATOM 0 HB2 PRO A 10 2.384 -9.264 -6.914 1.00 3.30 H new ATOM 0 HB3 PRO A 10 0.753 -9.803 -7.262 1.00 3.30 H new ATOM 0 HG2 PRO A 10 1.742 -8.116 -4.971 1.00 11.22 H new ATOM 0 HG3 PRO A 10 0.302 -7.908 -5.948 1.00 11.22 H new ATOM 0 HD2 PRO A 10 0.194 -9.033 -3.470 1.00 61.41 H new ATOM 0 HD3 PRO A 10 -0.913 -9.512 -4.742 1.00 61.41 H new ATOM 175 N LEU A 11 3.530 -10.091 -4.263 1.00 73.12 N ATOM 176 CA LEU A 11 4.890 -10.048 -3.739 1.00 23.54 C ATOM 177 C LEU A 11 4.905 -10.332 -2.240 1.00 1.21 C ATOM 178 O LEU A 11 5.236 -11.437 -1.810 1.00 11.04 O ATOM 179 CB LEU A 11 5.523 -8.684 -4.017 1.00 40.05 C ATOM 180 CG LEU A 11 4.649 -7.680 -4.771 1.00 23.42 C ATOM 181 CD1 LEU A 11 5.191 -6.269 -4.603 1.00 62.40 C ATOM 182 CD2 LEU A 11 4.564 -8.049 -6.245 1.00 15.02 C ATOM 0 H LEU A 11 2.900 -9.398 -3.859 1.00 73.12 H new ATOM 0 HA LEU A 11 5.471 -10.820 -4.243 1.00 23.54 H new ATOM 0 HB2 LEU A 11 5.813 -8.240 -3.065 1.00 40.05 H new ATOM 0 HB3 LEU A 11 6.438 -8.840 -4.588 1.00 40.05 H new ATOM 0 HG LEU A 11 3.644 -7.713 -4.350 1.00 23.42 H new ATOM 0 HD11 LEU A 11 4.557 -5.568 -5.146 1.00 62.40 H new ATOM 0 HD12 LEU A 11 5.199 -6.006 -3.545 1.00 62.40 H new ATOM 0 HD13 LEU A 11 6.206 -6.220 -4.997 1.00 62.40 H new ATOM 0 HD21 LEU A 11 3.938 -7.324 -6.766 1.00 15.02 H new ATOM 0 HD22 LEU A 11 5.564 -8.044 -6.679 1.00 15.02 H new ATOM 0 HD23 LEU A 11 4.129 -9.043 -6.347 1.00 15.02 H new ATOM 194 N PHE A 12 4.543 -9.327 -1.449 1.00 74.03 N ATOM 195 CA PHE A 12 4.513 -9.468 0.002 1.00 71.32 C ATOM 196 C PHE A 12 3.120 -9.169 0.549 1.00 63.21 C ATOM 197 O PHE A 12 2.798 -8.025 0.864 1.00 53.53 O ATOM 198 CB PHE A 12 5.538 -8.534 0.647 1.00 24.14 C ATOM 199 CG PHE A 12 6.028 -7.454 -0.274 1.00 5.33 C ATOM 200 CD1 PHE A 12 5.319 -6.272 -0.416 1.00 4.21 C ATOM 201 CD2 PHE A 12 7.198 -7.620 -0.998 1.00 21.23 C ATOM 202 CE1 PHE A 12 5.768 -5.275 -1.262 1.00 72.44 C ATOM 203 CE2 PHE A 12 7.652 -6.627 -1.845 1.00 75.13 C ATOM 204 CZ PHE A 12 6.935 -5.454 -1.979 1.00 10.12 C ATOM 0 H PHE A 12 4.266 -8.406 -1.789 1.00 74.03 H new ATOM 0 HA PHE A 12 4.766 -10.499 0.247 1.00 71.32 H new ATOM 0 HB2 PHE A 12 5.093 -8.074 1.529 1.00 24.14 H new ATOM 0 HB3 PHE A 12 6.389 -9.123 0.989 1.00 24.14 H new ATOM 0 HD1 PHE A 12 4.405 -6.128 0.141 1.00 4.21 H new ATOM 0 HD2 PHE A 12 7.761 -8.536 -0.899 1.00 21.23 H new ATOM 0 HE1 PHE A 12 5.207 -4.358 -1.362 1.00 72.44 H new ATOM 0 HE2 PHE A 12 8.567 -6.768 -2.402 1.00 75.13 H new ATOM 0 HZ PHE A 12 7.286 -4.678 -2.643 1.00 10.12 H new ATOM 214 N GLY A 13 2.298 -10.208 0.659 1.00 61.53 N ATOM 215 CA GLY A 13 0.950 -10.037 1.167 1.00 74.10 C ATOM 216 C GLY A 13 0.899 -10.016 2.682 1.00 44.32 C ATOM 217 O GLY A 13 -0.015 -9.440 3.272 1.00 4.34 O ATOM 0 H GLY A 13 2.542 -11.165 0.405 1.00 61.53 H new ATOM 0 HA2 GLY A 13 0.535 -9.107 0.780 1.00 74.10 H new ATOM 0 HA3 GLY A 13 0.320 -10.846 0.797 1.00 74.10 H new ATOM 221 N LYS A 14 1.883 -10.646 3.314 1.00 63.52 N ATOM 222 CA LYS A 14 1.949 -10.699 4.769 1.00 14.35 C ATOM 223 C LYS A 14 1.786 -9.307 5.372 1.00 51.22 C ATOM 224 O LYS A 14 0.690 -8.918 5.773 1.00 0.13 O ATOM 225 CB LYS A 14 3.278 -11.308 5.219 1.00 23.43 C ATOM 226 CG LYS A 14 3.207 -12.804 5.473 1.00 34.22 C ATOM 227 CD LYS A 14 2.161 -13.142 6.523 1.00 71.24 C ATOM 228 CE LYS A 14 1.137 -14.133 5.990 1.00 22.23 C ATOM 229 NZ LYS A 14 1.554 -15.543 6.229 1.00 53.11 N ATOM 0 H LYS A 14 2.647 -11.128 2.840 1.00 63.52 H new ATOM 0 HA LYS A 14 1.131 -11.327 5.122 1.00 14.35 H new ATOM 0 HB2 LYS A 14 4.034 -11.113 4.458 1.00 23.43 H new ATOM 0 HB3 LYS A 14 3.607 -10.808 6.130 1.00 23.43 H new ATOM 0 HG2 LYS A 14 2.971 -13.321 4.543 1.00 34.22 H new ATOM 0 HG3 LYS A 14 4.182 -13.165 5.800 1.00 34.22 H new ATOM 0 HD2 LYS A 14 2.649 -13.560 7.403 1.00 71.24 H new ATOM 0 HD3 LYS A 14 1.655 -12.230 6.841 1.00 71.24 H new ATOM 0 HE2 LYS A 14 0.174 -13.953 6.468 1.00 22.23 H new ATOM 0 HE3 LYS A 14 0.997 -13.972 4.921 1.00 22.23 H new ATOM 0 HZ1 LYS A 14 0.830 -16.188 5.852 1.00 53.11 H new ATOM 0 HZ2 LYS A 14 2.460 -15.723 5.752 1.00 53.11 H new ATOM 0 HZ3 LYS A 14 1.663 -15.704 7.251 1.00 53.11 H new