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= 0.387 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 0.461 -1.772 -2.245 1.00 54.35 N ATOM 18 CA ALA A 2 -0.345 -2.581 -3.151 1.00 70.12 C ATOM 19 C ALA A 2 -1.805 -2.609 -2.711 1.00 62.31 C ATOM 20 O ALA A 2 -2.119 -3.026 -1.596 1.00 3.52 O ATOM 21 CB ALA A 2 0.211 -3.995 -3.232 1.00 4.01 C ATOM 0 HA ALA A 2 -0.300 -2.127 -4.141 1.00 70.12 H new ATOM 0 HB1 ALA A 2 -0.401 -4.588 -3.912 1.00 4.01 H new ATOM 0 HB2 ALA A 2 1.236 -3.962 -3.601 1.00 4.01 H new ATOM 0 HB3 ALA A 2 0.196 -4.449 -2.241 1.00 4.01 H new ATOM 27 N ARG A 3 -2.693 -2.163 -3.594 1.00 22.43 N ATOM 28 CA ARG A 3 -4.119 -2.136 -3.295 1.00 35.02 C ATOM 29 C ARG A 3 -4.631 -3.533 -2.956 1.00 61.20 C ATOM 30 O ARG A 3 -5.591 -3.688 -2.203 1.00 32.12 O ATOM 31 CB ARG A 3 -4.900 -1.570 -4.482 1.00 52.51 C ATOM 32 CG ARG A 3 -5.190 -2.595 -5.565 1.00 74.45 C ATOM 33 CD ARG A 3 -5.441 -1.930 -6.910 1.00 24.21 C ATOM 34 NE ARG A 3 -6.866 -1.807 -7.203 1.00 10.44 N ATOM 35 CZ ARG A 3 -7.343 -1.353 -8.357 1.00 23.05 C ATOM 36 NH1 ARG A 3 -6.512 -0.982 -9.321 1.00 22.40 N ATOM 37 NH2 ARG A 3 -8.653 -1.270 -8.548 1.00 11.13 N ATOM 0 H ARG A 3 -2.450 -1.816 -4.522 1.00 22.43 H new ATOM 0 HA ARG A 3 -4.270 -1.492 -2.428 1.00 35.02 H new ATOM 0 HB2 ARG A 3 -5.843 -1.158 -4.122 1.00 52.51 H new ATOM 0 HB3 ARG A 3 -4.336 -0.745 -4.917 1.00 52.51 H new ATOM 0 HG2 ARG A 3 -4.349 -3.284 -5.650 1.00 74.45 H new ATOM 0 HG3 ARG A 3 -6.060 -3.187 -5.283 1.00 74.45 H new ATOM 0 HD2 ARG A 3 -4.983 -0.941 -6.916 1.00 24.21 H new ATOM 0 HD3 ARG A 3 -4.958 -2.510 -7.697 1.00 24.21 H new ATOM 0 HE ARG A 3 -7.532 -2.085 -6.482 1.00 10.44 H new ATOM 0 HH11 ARG A 3 -5.504 -1.045 -9.178 1.00 22.40 H new ATOM 0 HH12 ARG A 3 -6.881 -0.634 -10.206 1.00 22.40 H new ATOM 0 HH21 ARG A 3 -9.295 -1.555 -7.809 1.00 11.13 H new ATOM 0 HH22 ARG A 3 -9.018 -0.921 -9.434 1.00 11.13 H new ATOM 51 N GLY A 4 -3.982 -4.548 -3.519 1.00 30.11 N ATOM 52 CA GLY A 4 -4.386 -5.919 -3.265 1.00 42.22 C ATOM 53 C GLY A 4 -3.377 -6.674 -2.423 1.00 2.11 C ATOM 54 O GLY A 4 -2.365 -7.153 -2.935 1.00 73.15 O ATOM 0 H GLY A 4 -3.184 -4.445 -4.146 1.00 30.11 H new ATOM 0 HA2 GLY A 4 -5.352 -5.922 -2.759 1.00 42.22 H new ATOM 0 HA3 GLY A 4 -4.522 -6.436 -4.215 1.00 42.22 H new ATOM 58 N TRP A 5 -3.651 -6.779 -1.128 1.00 23.13 N ATOM 59 CA TRP A 5 -2.757 -7.480 -0.212 1.00 75.13 C ATOM 60 C TRP A 5 -3.496 -8.593 0.523 1.00 63.42 C ATOM 61 O TRP A 5 -3.378 -9.768 0.172 1.00 50.45 O ATOM 62 CB TRP A 5 -2.154 -6.500 0.795 1.00 52.21 C ATOM 63 CG TRP A 5 -0.918 -5.818 0.292 1.00 0.54 C ATOM 64 CD1 TRP A 5 -0.622 -4.487 0.382 1.00 72.23 C ATOM 65 CD2 TRP A 5 0.187 -6.432 -0.379 1.00 23.11 C ATOM 66 NE1 TRP A 5 0.600 -4.238 -0.194 1.00 4.23 N ATOM 67 CE2 TRP A 5 1.118 -5.414 -0.667 1.00 32.51 C ATOM 68 CE3 TRP A 5 0.482 -7.743 -0.763 1.00 5.13 C ATOM 69 CZ2 TRP A 5 2.320 -5.669 -1.322 1.00 31.15 C ATOM 70 CZ3 TRP A 5 1.676 -7.994 -1.413 1.00 11.14 C ATOM 71 CH2 TRP A 5 2.583 -6.962 -1.686 1.00 41.41 C ATOM 0 H TRP A 5 -4.484 -6.388 -0.688 1.00 23.13 H new ATOM 0 HA TRP A 5 -1.954 -7.927 -0.798 1.00 75.13 H new ATOM 0 HB2 TRP A 5 -2.899 -5.746 1.048 1.00 52.21 H new ATOM 0 HB3 TRP A 5 -1.917 -7.035 1.715 1.00 52.21 H new ATOM 0 HD1 TRP A 5 -1.255 -3.741 0.839 1.00 72.23 H new ATOM 0 HE1 TRP A 5 1.049 -3.324 -0.259 1.00 4.23 H new ATOM 0 HE3 TRP A 5 -0.210 -8.546 -0.556 1.00 5.13 H new ATOM 0 HZ2 TRP A 5 3.020 -4.875 -1.535 1.00 31.15 H new ATOM 0 HZ3 TRP A 5 1.914 -9.003 -1.716 1.00 11.14 H new ATOM 0 HH2 TRP A 5 3.508 -7.191 -2.194 1.00 41.41 H new ATOM 82 N LYS A 6 -4.257 -8.218 1.545 1.00 73.12 N ATOM 83 CA LYS A 6 -5.017 -9.185 2.329 1.00 4.42 C ATOM 84 C LYS A 6 -5.416 -10.384 1.476 1.00 54.02 C ATOM 85 O LYS A 6 -5.190 -11.532 1.858 1.00 62.35 O ATOM 86 CB LYS A 6 -6.266 -8.525 2.918 1.00 22.33 C ATOM 87 CG LYS A 6 -6.847 -7.430 2.041 1.00 61.33 C ATOM 88 CD LYS A 6 -6.418 -6.051 2.512 1.00 24.13 C ATOM 89 CE LYS A 6 -7.605 -5.233 2.997 1.00 22.22 C ATOM 90 NZ LYS A 6 -8.431 -4.730 1.865 1.00 34.51 N ATOM 0 H LYS A 6 -4.364 -7.251 1.850 1.00 73.12 H new ATOM 0 HA LYS A 6 -4.382 -9.536 3.142 1.00 4.42 H new ATOM 0 HB2 LYS A 6 -7.026 -9.288 3.083 1.00 22.33 H new ATOM 0 HB3 LYS A 6 -6.019 -8.105 3.893 1.00 22.33 H new ATOM 0 HG2 LYS A 6 -6.526 -7.580 1.010 1.00 61.33 H new ATOM 0 HG3 LYS A 6 -7.935 -7.496 2.048 1.00 61.33 H new ATOM 0 HD2 LYS A 6 -5.690 -6.151 3.317 1.00 24.13 H new ATOM 0 HD3 LYS A 6 -5.921 -5.525 1.697 1.00 24.13 H new ATOM 0 HE2 LYS A 6 -8.223 -5.845 3.654 1.00 22.22 H new ATOM 0 HE3 LYS A 6 -7.248 -4.390 3.589 1.00 22.22 H new ATOM 0 HZ1 LYS A 6 -9.230 -4.177 2.237 1.00 34.51 H new ATOM 0 HZ2 LYS A 6 -7.848 -4.126 1.251 1.00 34.51 H new ATOM 0 HZ3 LYS A 6 -8.793 -5.535 1.315 1.00 34.51 H new ATOM 104 N ARG A 7 -6.011 -10.110 0.319 1.00 4.31 N ATOM 105 CA ARG A 7 -6.441 -11.167 -0.588 1.00 52.31 C ATOM 106 C ARG A 7 -5.304 -11.582 -1.517 1.00 74.31 C ATOM 107 O ARG A 7 -4.699 -12.640 -1.341 1.00 1.20 O ATOM 108 CB ARG A 7 -7.644 -10.702 -1.412 1.00 64.30 C ATOM 109 CG ARG A 7 -7.733 -9.192 -1.562 1.00 65.41 C ATOM 110 CD ARG A 7 -8.604 -8.801 -2.745 1.00 43.53 C ATOM 111 NE ARG A 7 -9.639 -7.841 -2.369 1.00 23.30 N ATOM 112 CZ ARG A 7 -10.540 -7.362 -3.219 1.00 12.23 C ATOM 113 NH1 ARG A 7 -10.534 -7.751 -4.486 1.00 50.42 N ATOM 114 NH2 ARG A 7 -11.451 -6.492 -2.801 1.00 3.23 N ATOM 0 H ARG A 7 -6.206 -9.165 -0.012 1.00 4.31 H new ATOM 0 HA ARG A 7 -6.731 -12.030 0.011 1.00 52.31 H new ATOM 0 HB2 ARG A 7 -7.592 -11.154 -2.402 1.00 64.30 H new ATOM 0 HB3 ARG A 7 -8.558 -11.066 -0.943 1.00 64.30 H new ATOM 0 HG2 ARG A 7 -8.141 -8.758 -0.649 1.00 65.41 H new ATOM 0 HG3 ARG A 7 -6.733 -8.779 -1.692 1.00 65.41 H new ATOM 0 HD2 ARG A 7 -7.980 -8.372 -3.529 1.00 43.53 H new ATOM 0 HD3 ARG A 7 -9.071 -9.693 -3.162 1.00 43.53 H new ATOM 0 HE ARG A 7 -9.671 -7.521 -1.401 1.00 23.30 H new ATOM 0 HH11 ARG A 7 -9.836 -8.420 -4.811 1.00 50.42 H new ATOM 0 HH12 ARG A 7 -11.227 -7.381 -5.136 1.00 50.42 H new ATOM 0 HH21 ARG A 7 -11.459 -6.191 -1.826 1.00 3.23 H new ATOM 0 HH22 ARG A 7 -12.143 -6.124 -3.454 1.00 3.23 H new ATOM 128 N LYS A 8 -5.020 -10.743 -2.507 1.00 63.44 N ATOM 129 CA LYS A 8 -3.956 -11.022 -3.465 1.00 3.24 C ATOM 130 C LYS A 8 -2.585 -10.864 -2.815 1.00 44.43 C ATOM 131 O LYS A 8 -2.191 -9.760 -2.435 1.00 60.21 O ATOM 132 CB LYS A 8 -4.071 -10.088 -4.672 1.00 23.40 C ATOM 133 CG LYS A 8 -5.456 -10.066 -5.294 1.00 33.13 C ATOM 134 CD LYS A 8 -5.877 -11.447 -5.768 1.00 11.02 C ATOM 135 CE LYS A 8 -4.982 -11.948 -6.891 1.00 4.34 C ATOM 136 NZ LYS A 8 -5.495 -13.211 -7.488 1.00 73.22 N ATOM 0 H LYS A 8 -5.512 -9.864 -2.667 1.00 63.44 H new ATOM 0 HA LYS A 8 -4.063 -12.054 -3.800 1.00 3.24 H new ATOM 0 HB2 LYS A 8 -3.804 -9.077 -4.365 1.00 23.40 H new ATOM 0 HB3 LYS A 8 -3.347 -10.394 -5.428 1.00 23.40 H new ATOM 0 HG2 LYS A 8 -6.177 -9.695 -4.566 1.00 33.13 H new ATOM 0 HG3 LYS A 8 -5.467 -9.373 -6.135 1.00 33.13 H new ATOM 0 HD2 LYS A 8 -5.840 -12.146 -4.933 1.00 11.02 H new ATOM 0 HD3 LYS A 8 -6.911 -11.415 -6.112 1.00 11.02 H new ATOM 0 HE2 LYS A 8 -4.909 -11.184 -7.665 1.00 4.34 H new ATOM 0 HE3 LYS A 8 -3.975 -12.111 -6.507 1.00 4.34 H new ATOM 0 HZ1 LYS A 8 -4.857 -13.519 -8.249 1.00 73.22 H new ATOM 0 HZ2 LYS A 8 -5.541 -13.948 -6.755 1.00 73.22 H new ATOM 0 HZ3 LYS A 8 -6.446 -13.050 -7.877 1.00 73.22 H new ATOM 150 N CYS A 9 -1.862 -11.971 -2.693 1.00 21.42 N ATOM 151 CA CYS A 9 -0.534 -11.955 -2.090 1.00 22.11 C ATOM 152 C CYS A 9 0.536 -12.301 -3.121 1.00 34.32 C ATOM 153 O CYS A 9 1.114 -13.388 -3.110 1.00 44.01 O ATOM 154 CB CYS A 9 -0.470 -12.939 -0.921 1.00 3.34 C ATOM 155 SG CYS A 9 -1.881 -12.840 0.205 1.00 1.25 S ATOM 0 H CYS A 9 -2.173 -12.891 -3.004 1.00 21.42 H new ATOM 0 HA CYS A 9 -0.343 -10.948 -1.719 1.00 22.11 H new ATOM 0 HB2 CYS A 9 -0.405 -13.953 -1.316 1.00 3.34 H new ATOM 0 HB3 CYS A 9 0.445 -12.757 -0.357 1.00 3.34 H new ATOM 0 HG CYS A 9 -2.982 -12.781 -0.483 1.00 1.25 H new ATOM 161 N PRO A 10 0.804 -11.357 -4.035 1.00 24.22 N ATOM 162 CA PRO A 10 1.805 -11.540 -5.091 1.00 13.22 C ATOM 163 C PRO A 10 3.228 -11.555 -4.545 1.00 2.15 C ATOM 164 O PRO A 10 4.030 -12.422 -4.895 1.00 74.13 O ATOM 165 CB PRO A 10 1.592 -10.323 -5.995 1.00 72.21 C ATOM 166 CG PRO A 10 0.993 -9.290 -5.105 1.00 11.41 C ATOM 167 CD PRO A 10 0.153 -10.039 -4.107 1.00 40.44 C ATOM 0 HA PRO A 10 1.688 -12.495 -5.603 1.00 13.22 H new ATOM 0 HB2 PRO A 10 2.533 -9.979 -6.424 1.00 72.21 H new ATOM 0 HB3 PRO A 10 0.930 -10.560 -6.828 1.00 72.21 H new ATOM 0 HG2 PRO A 10 1.768 -8.709 -4.605 1.00 11.41 H new ATOM 0 HG3 PRO A 10 0.386 -8.587 -5.676 1.00 11.41 H new ATOM 0 HD2 PRO A 10 0.143 -9.542 -3.137 1.00 40.44 H new ATOM 0 HD3 PRO A 10 -0.884 -10.120 -4.434 1.00 40.44 H new ATOM 175 N LEU A 11 3.537 -10.591 -3.684 1.00 71.10 N ATOM 176 CA LEU A 11 4.865 -10.494 -3.088 1.00 51.11 C ATOM 177 C LEU A 11 4.800 -10.692 -1.577 1.00 74.12 C ATOM 178 O LEU A 11 5.114 -11.768 -1.067 1.00 41.15 O ATOM 179 CB LEU A 11 5.491 -9.136 -3.409 1.00 43.22 C ATOM 180 CG LEU A 11 4.639 -8.185 -4.250 1.00 74.34 C ATOM 181 CD1 LEU A 11 5.163 -6.762 -4.143 1.00 54.33 C ATOM 182 CD2 LEU A 11 4.611 -8.638 -5.703 1.00 42.31 C ATOM 0 H LEU A 11 2.886 -9.866 -3.383 1.00 71.10 H new ATOM 0 HA LEU A 11 5.485 -11.283 -3.513 1.00 51.11 H new ATOM 0 HB2 LEU A 11 5.734 -8.639 -2.470 1.00 43.22 H new ATOM 0 HB3 LEU A 11 6.432 -9.307 -3.932 1.00 43.22 H new ATOM 0 HG LEU A 11 3.620 -8.204 -3.865 1.00 74.34 H new ATOM 0 HD11 LEU A 11 4.544 -6.100 -4.748 1.00 54.33 H new ATOM 0 HD12 LEU A 11 5.130 -6.439 -3.102 1.00 54.33 H new ATOM 0 HD13 LEU A 11 6.192 -6.725 -4.502 1.00 54.33 H new ATOM 0 HD21 LEU A 11 4.000 -7.950 -6.287 1.00 42.31 H new ATOM 0 HD22 LEU A 11 5.626 -8.649 -6.100 1.00 42.31 H new ATOM 0 HD23 LEU A 11 4.187 -9.640 -5.764 1.00 42.31 H new ATOM 194 N PHE A 12 4.387 -9.648 -0.866 1.00 23.11 N ATOM 195 CA PHE A 12 4.279 -9.708 0.587 1.00 2.41 C ATOM 196 C PHE A 12 2.855 -9.399 1.040 1.00 40.13 C ATOM 197 O PHE A 12 2.520 -8.252 1.332 1.00 54.13 O ATOM 198 CB PHE A 12 5.256 -8.723 1.233 1.00 23.22 C ATOM 199 CG PHE A 12 5.808 -7.709 0.273 1.00 64.03 C ATOM 200 CD1 PHE A 12 5.119 -6.536 0.011 1.00 71.12 C ATOM 201 CD2 PHE A 12 7.017 -7.929 -0.369 1.00 13.02 C ATOM 202 CE1 PHE A 12 5.624 -5.601 -0.872 1.00 43.43 C ATOM 203 CE2 PHE A 12 7.527 -6.997 -1.252 1.00 43.05 C ATOM 204 CZ PHE A 12 6.830 -5.832 -1.506 1.00 13.05 C ATOM 0 H PHE A 12 4.122 -8.751 -1.272 1.00 23.11 H new ATOM 0 HA PHE A 12 4.531 -10.720 0.903 1.00 2.41 H new ATOM 0 HB2 PHE A 12 4.750 -8.203 2.047 1.00 23.22 H new ATOM 0 HB3 PHE A 12 6.082 -9.280 1.675 1.00 23.22 H new ATOM 0 HD1 PHE A 12 4.176 -6.350 0.503 1.00 71.12 H new ATOM 0 HD2 PHE A 12 7.566 -8.839 -0.177 1.00 13.02 H new ATOM 0 HE1 PHE A 12 5.077 -4.690 -1.067 1.00 43.43 H new ATOM 0 HE2 PHE A 12 8.471 -7.179 -1.744 1.00 43.05 H new ATOM 0 HZ PHE A 12 7.226 -5.104 -2.198 1.00 13.05 H new ATOM 214 N GLY A 13 2.021 -10.433 1.094 1.00 15.35 N ATOM 215 CA GLY A 13 0.642 -10.252 1.511 1.00 22.11 C ATOM 216 C GLY A 13 0.444 -10.517 2.990 1.00 22.14 C ATOM 217 O GLY A 13 -0.678 -10.460 3.495 1.00 65.13 O ATOM 0 H GLY A 13 2.275 -11.392 0.857 1.00 15.35 H new ATOM 0 HA2 GLY A 13 0.327 -9.234 1.282 1.00 22.11 H new ATOM 0 HA3 GLY A 13 0.001 -10.921 0.936 1.00 22.11 H new ATOM 221 N LYS A 14 1.536 -10.809 3.689 1.00 61.52 N ATOM 222 CA LYS A 14 1.479 -11.085 5.119 1.00 31.24 C ATOM 223 C LYS A 14 1.023 -9.852 5.893 1.00 21.33 C ATOM 224 O LYS A 14 0.151 -9.937 6.756 1.00 15.34 O ATOM 225 CB LYS A 14 2.849 -11.541 5.627 1.00 73.41 C ATOM 226 CG LYS A 14 3.414 -12.729 4.867 1.00 21.04 C ATOM 227 CD LYS A 14 4.928 -12.653 4.760 1.00 52.31 C ATOM 228 CE LYS A 14 5.447 -13.488 3.600 1.00 60.22 C ATOM 229 NZ LYS A 14 6.825 -13.993 3.853 1.00 71.11 N ATOM 0 H LYS A 14 2.472 -10.861 3.287 1.00 61.52 H new ATOM 0 HA LYS A 14 0.754 -11.883 5.281 1.00 31.24 H new ATOM 0 HB2 LYS A 14 3.549 -10.709 5.556 1.00 73.41 H new ATOM 0 HB3 LYS A 14 2.768 -11.801 6.683 1.00 73.41 H new ATOM 0 HG2 LYS A 14 3.130 -13.653 5.371 1.00 21.04 H new ATOM 0 HG3 LYS A 14 2.979 -12.764 3.868 1.00 21.04 H new ATOM 0 HD2 LYS A 14 5.233 -11.615 4.628 1.00 52.31 H new ATOM 0 HD3 LYS A 14 5.378 -13.001 5.690 1.00 52.31 H new ATOM 0 HE2 LYS A 14 4.777 -14.331 3.431 1.00 60.22 H new ATOM 0 HE3 LYS A 14 5.441 -12.888 2.690 1.00 60.22 H new ATOM 0 HZ1 LYS A 14 7.143 -14.557 3.039 1.00 71.11 H new ATOM 0 HZ2 LYS A 14 7.470 -13.189 3.989 1.00 71.11 H new ATOM 0 HZ3 LYS A 14 6.826 -14.586 4.707 1.00 71.11 H new