USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 104 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 VAL N :NH3+ 168:sc= -1.36 (180deg=-1.81) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 180:sc= -0.0588 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.342 -0.018 -0.121 1.00 13.33 N ATOM 2 CA VAL A 1 2.099 -0.024 -1.367 1.00 21.44 C ATOM 3 C VAL A 1 3.026 -1.233 -1.440 1.00 13.22 C ATOM 4 O VAL A 1 3.013 -1.979 -2.418 1.00 71.21 O ATOM 5 CB VAL A 1 2.935 1.260 -1.522 1.00 70.12 C ATOM 6 CG1 VAL A 1 3.773 1.201 -2.790 1.00 4.10 C ATOM 7 CG2 VAL A 1 2.033 2.485 -1.526 1.00 20.11 C ATOM 0 H1 VAL A 1 0.877 0.905 -0.002 1.00 13.33 H new ATOM 0 H2 VAL A 1 0.622 -0.768 -0.149 1.00 13.33 H new ATOM 0 H3 VAL A 1 1.987 -0.187 0.678 1.00 13.33 H new ATOM 0 HA VAL A 1 1.373 -0.076 -2.179 1.00 21.44 H new ATOM 0 HB VAL A 1 3.612 1.338 -0.671 1.00 70.12 H new ATOM 0 HG11 VAL A 1 4.357 2.117 -2.883 1.00 4.10 H new ATOM 0 HG12 VAL A 1 4.446 0.345 -2.742 1.00 4.10 H new ATOM 0 HG13 VAL A 1 3.118 1.099 -3.655 1.00 4.10 H new ATOM 0 HG21 VAL A 1 2.640 3.384 -1.636 1.00 20.11 H new ATOM 0 HG22 VAL A 1 1.331 2.417 -2.357 1.00 20.11 H new ATOM 0 HG23 VAL A 1 1.481 2.533 -0.587 1.00 20.11 H new ATOM 17 N ALA A 2 3.829 -1.420 -0.398 1.00 11.34 N ATOM 18 CA ALA A 2 4.761 -2.539 -0.342 1.00 72.13 C ATOM 19 C ALA A 2 4.481 -3.427 0.865 1.00 31.32 C ATOM 20 O ALA A 2 4.218 -4.621 0.722 1.00 74.33 O ATOM 21 CB ALA A 2 6.194 -2.031 -0.305 1.00 65.13 C ATOM 0 H ALA A 2 3.853 -0.810 0.419 1.00 11.34 H new ATOM 0 HA ALA A 2 4.623 -3.139 -1.241 1.00 72.13 H new ATOM 0 HB1 ALA A 2 6.879 -2.878 -0.263 1.00 65.13 H new ATOM 0 HB2 ALA A 2 6.396 -1.445 -1.202 1.00 65.13 H new ATOM 0 HB3 ALA A 2 6.336 -1.406 0.577 1.00 65.13 H new ATOM 27 N ARG A 3 4.540 -2.837 2.054 1.00 22.05 N ATOM 28 CA ARG A 3 4.295 -3.576 3.287 1.00 11.22 C ATOM 29 C ARG A 3 3.134 -2.964 4.066 1.00 40.11 C ATOM 30 O ARG A 3 2.055 -3.548 4.152 1.00 54.32 O ATOM 31 CB ARG A 3 5.554 -3.592 4.156 1.00 33.03 C ATOM 32 CG ARG A 3 6.629 -2.625 3.689 1.00 11.40 C ATOM 33 CD ARG A 3 7.754 -2.509 4.705 1.00 1.04 C ATOM 34 NE ARG A 3 8.737 -3.579 4.558 1.00 34.43 N ATOM 35 CZ ARG A 3 9.941 -3.553 5.118 1.00 62.33 C ATOM 36 NH1 ARG A 3 10.310 -2.517 5.858 1.00 53.22 N ATOM 37 NH2 ARG A 3 10.780 -4.566 4.938 1.00 53.24 N ATOM 0 H ARG A 3 4.755 -1.849 2.190 1.00 22.05 H new ATOM 0 HA ARG A 3 4.032 -4.600 3.021 1.00 11.22 H new ATOM 0 HB2 ARG A 3 5.280 -3.349 5.183 1.00 33.03 H new ATOM 0 HB3 ARG A 3 5.965 -4.601 4.167 1.00 33.03 H new ATOM 0 HG2 ARG A 3 7.033 -2.962 2.734 1.00 11.40 H new ATOM 0 HG3 ARG A 3 6.188 -1.643 3.520 1.00 11.40 H new ATOM 0 HD2 ARG A 3 8.248 -1.544 4.590 1.00 1.04 H new ATOM 0 HD3 ARG A 3 7.337 -2.535 5.712 1.00 1.04 H new ATOM 0 HE ARG A 3 8.485 -4.391 3.994 1.00 34.43 H new ATOM 0 HH11 ARG A 3 9.669 -1.737 5.999 1.00 53.22 H new ATOM 0 HH12 ARG A 3 11.235 -2.500 6.287 1.00 53.22 H new ATOM 0 HH21 ARG A 3 10.500 -5.365 4.369 1.00 53.24 H new ATOM 0 HH22 ARG A 3 11.704 -4.545 5.368 1.00 53.24 H new ATOM 51 N GLY A 4 3.365 -1.783 4.633 1.00 61.53 N ATOM 52 CA GLY A 4 2.330 -1.112 5.397 1.00 21.53 C ATOM 53 C GLY A 4 1.984 0.251 4.832 1.00 34.25 C ATOM 54 O GLY A 4 1.195 0.991 5.420 1.00 73.01 O ATOM 0 H GLY A 4 4.250 -1.280 4.577 1.00 61.53 H new ATOM 0 HA2 GLY A 4 1.434 -1.733 5.413 1.00 21.53 H new ATOM 0 HA3 GLY A 4 2.660 -1.001 6.430 1.00 21.53 H new ATOM 58 N TRP A 5 2.575 0.584 3.691 1.00 3.02 N ATOM 59 CA TRP A 5 2.326 1.869 3.048 1.00 52.01 C ATOM 60 C TRP A 5 0.845 2.039 2.729 1.00 53.54 C ATOM 61 O TRP A 5 0.411 1.797 1.603 1.00 34.14 O ATOM 62 CB TRP A 5 3.154 1.991 1.767 1.00 35.25 C ATOM 63 CG TRP A 5 3.787 3.338 1.596 1.00 43.12 C ATOM 64 CD1 TRP A 5 4.935 3.623 0.912 1.00 74.01 C ATOM 65 CD2 TRP A 5 3.310 4.583 2.119 1.00 61.43 C ATOM 66 NE1 TRP A 5 5.199 4.970 0.978 1.00 24.33 N ATOM 67 CE2 TRP A 5 4.217 5.581 1.712 1.00 23.42 C ATOM 68 CE3 TRP A 5 2.204 4.951 2.889 1.00 51.31 C ATOM 69 CZ2 TRP A 5 4.051 6.921 2.052 1.00 72.51 C ATOM 70 CZ3 TRP A 5 2.040 6.282 3.225 1.00 23.45 C ATOM 71 CH2 TRP A 5 2.959 7.253 2.807 1.00 50.22 C ATOM 0 H TRP A 5 3.230 -0.018 3.192 1.00 3.02 H new ATOM 0 HA TRP A 5 2.623 2.657 3.740 1.00 52.01 H new ATOM 0 HB2 TRP A 5 3.934 1.229 1.773 1.00 35.25 H new ATOM 0 HB3 TRP A 5 2.514 1.786 0.908 1.00 35.25 H new ATOM 0 HD1 TRP A 5 5.545 2.897 0.396 1.00 74.01 H new ATOM 0 HE1 TRP A 5 5.997 5.439 0.550 1.00 24.33 H new ATOM 0 HE3 TRP A 5 1.490 4.209 3.216 1.00 51.31 H new ATOM 0 HZ2 TRP A 5 4.759 7.671 1.731 1.00 72.51 H new ATOM 0 HZ3 TRP A 5 1.189 6.578 3.820 1.00 23.45 H new ATOM 0 HH2 TRP A 5 2.803 8.284 3.086 1.00 50.22 H new ATOM 82 N GLY A 6 0.073 2.459 3.727 1.00 73.22 N ATOM 83 CA GLY A 6 -1.352 2.654 3.531 1.00 41.50 C ATOM 84 C GLY A 6 -1.676 4.020 2.959 1.00 53.22 C ATOM 85 O GLY A 6 -1.629 4.219 1.745 1.00 52.12 O ATOM 0 H GLY A 6 0.409 2.668 4.667 1.00 73.22 H new ATOM 0 HA2 GLY A 6 -1.732 1.883 2.861 1.00 41.50 H new ATOM 0 HA3 GLY A 6 -1.867 2.531 4.484 1.00 41.50 H new ATOM 89 N ARG A 7 -2.008 4.963 3.834 1.00 12.25 N ATOM 90 CA ARG A 7 -2.345 6.316 3.409 1.00 3.41 C ATOM 91 C ARG A 7 -1.151 7.252 3.577 1.00 61.22 C ATOM 92 O ARG A 7 -0.454 7.566 2.612 1.00 52.54 O ATOM 93 CB ARG A 7 -3.536 6.844 4.210 1.00 12.33 C ATOM 94 CG ARG A 7 -4.871 6.665 3.506 1.00 32.01 C ATOM 95 CD ARG A 7 -6.021 6.602 4.499 1.00 20.23 C ATOM 96 NE ARG A 7 -6.502 7.931 4.865 1.00 2.33 N ATOM 97 CZ ARG A 7 -7.305 8.164 5.897 1.00 32.14 C ATOM 98 NH1 ARG A 7 -7.715 7.161 6.662 1.00 50.21 N ATOM 99 NH2 ARG A 7 -7.700 9.402 6.167 1.00 62.23 N ATOM 0 H ARG A 7 -2.051 4.815 4.842 1.00 12.25 H new ATOM 0 HA ARG A 7 -2.613 6.281 2.353 1.00 3.41 H new ATOM 0 HB2 ARG A 7 -3.571 6.333 5.172 1.00 12.33 H new ATOM 0 HB3 ARG A 7 -3.383 7.903 4.417 1.00 12.33 H new ATOM 0 HG2 ARG A 7 -5.032 7.491 2.813 1.00 32.01 H new ATOM 0 HG3 ARG A 7 -4.851 5.751 2.913 1.00 32.01 H new ATOM 0 HD2 ARG A 7 -6.840 6.026 4.069 1.00 20.23 H new ATOM 0 HD3 ARG A 7 -5.697 6.074 5.396 1.00 20.23 H new ATOM 0 HE ARG A 7 -6.205 8.724 4.297 1.00 2.33 H new ATOM 0 HH11 ARG A 7 -7.414 6.208 6.458 1.00 50.21 H new ATOM 0 HH12 ARG A 7 -8.332 7.343 7.454 1.00 50.21 H new ATOM 0 HH21 ARG A 7 -7.387 10.176 5.582 1.00 62.23 H new ATOM 0 HH22 ARG A 7 -8.317 9.579 6.960 1.00 62.23 H new ATOM 113 N LYS A 8 -0.921 7.694 4.808 1.00 24.25 N ATOM 114 CA LYS A 8 0.189 8.593 5.104 1.00 33.55 C ATOM 115 C LYS A 8 1.057 8.034 6.227 1.00 30.23 C ATOM 116 O LYS A 8 1.618 8.787 7.024 1.00 65.12 O ATOM 117 CB LYS A 8 -0.338 9.976 5.493 1.00 33.31 C ATOM 118 CG LYS A 8 -1.471 9.933 6.504 1.00 31.01 C ATOM 119 CD LYS A 8 -0.951 9.723 7.916 1.00 4.42 C ATOM 120 CE LYS A 8 -1.887 10.328 8.951 1.00 75.41 C ATOM 121 NZ LYS A 8 -1.413 11.660 9.418 1.00 21.41 N ATOM 0 H LYS A 8 -1.489 7.444 5.618 1.00 24.25 H new ATOM 0 HA LYS A 8 0.800 8.683 4.206 1.00 33.55 H new ATOM 0 HB2 LYS A 8 0.482 10.566 5.903 1.00 33.31 H new ATOM 0 HB3 LYS A 8 -0.682 10.490 4.596 1.00 33.31 H new ATOM 0 HG2 LYS A 8 -2.036 10.864 6.458 1.00 31.01 H new ATOM 0 HG3 LYS A 8 -2.160 9.129 6.246 1.00 31.01 H new ATOM 0 HD2 LYS A 8 -0.836 8.656 8.108 1.00 4.42 H new ATOM 0 HD3 LYS A 8 0.038 10.172 8.011 1.00 4.42 H new ATOM 0 HE2 LYS A 8 -2.885 10.427 8.524 1.00 75.41 H new ATOM 0 HE3 LYS A 8 -1.971 9.653 9.803 1.00 75.41 H new ATOM 0 HZ1 LYS A 8 -2.078 12.038 10.122 1.00 21.41 H new ATOM 0 HZ2 LYS A 8 -0.472 11.562 9.849 1.00 21.41 H new ATOM 0 HZ3 LYS A 8 -1.357 12.312 8.609 1.00 21.41 H new ATOM 135 N CYS A 9 1.164 6.711 6.284 1.00 73.03 N ATOM 136 CA CYS A 9 1.965 6.052 7.309 1.00 32.31 C ATOM 137 C CYS A 9 3.069 5.210 6.678 1.00 22.24 C ATOM 138 O CYS A 9 3.021 3.980 6.676 1.00 70.54 O ATOM 139 CB CYS A 9 1.078 5.173 8.192 1.00 73.52 C ATOM 140 SG CYS A 9 -0.082 6.097 9.226 1.00 1.11 S ATOM 0 H CYS A 9 0.706 6.074 5.632 1.00 73.03 H new ATOM 0 HA CYS A 9 2.428 6.823 7.925 1.00 32.31 H new ATOM 0 HB2 CYS A 9 0.516 4.489 7.557 1.00 73.52 H new ATOM 0 HB3 CYS A 9 1.714 4.563 8.834 1.00 73.52 H new ATOM 0 HG CYS A 9 -0.789 5.267 9.934 1.00 1.11 H new ATOM 146 N PRO A 10 4.089 5.886 6.129 1.00 53.41 N ATOM 147 CA PRO A 10 5.224 5.221 5.484 1.00 62.34 C ATOM 148 C PRO A 10 6.117 4.496 6.485 1.00 33.31 C ATOM 149 O PRO A 10 6.424 5.024 7.554 1.00 5.33 O ATOM 150 CB PRO A 10 5.985 6.375 4.827 1.00 63.14 C ATOM 151 CG PRO A 10 5.626 7.574 5.634 1.00 54.11 C ATOM 152 CD PRO A 10 4.212 7.353 6.096 1.00 53.42 C ATOM 0 HA PRO A 10 4.900 4.452 4.783 1.00 62.34 H new ATOM 0 HB2 PRO A 10 7.060 6.197 4.839 1.00 63.14 H new ATOM 0 HB3 PRO A 10 5.694 6.498 3.784 1.00 63.14 H new ATOM 0 HG2 PRO A 10 6.300 7.690 6.483 1.00 54.11 H new ATOM 0 HG3 PRO A 10 5.704 8.483 5.038 1.00 54.11 H new ATOM 0 HD2 PRO A 10 4.037 7.793 7.078 1.00 53.42 H new ATOM 0 HD3 PRO A 10 3.491 7.801 5.412 1.00 53.42 H new ATOM 160 N LEU A 11 6.530 3.283 6.133 1.00 51.42 N ATOM 161 CA LEU A 11 7.389 2.485 7.001 1.00 15.32 C ATOM 162 C LEU A 11 8.694 2.128 6.297 1.00 14.12 C ATOM 163 O LEU A 11 9.297 1.092 6.575 1.00 64.42 O ATOM 164 CB LEU A 11 6.664 1.210 7.435 1.00 21.10 C ATOM 165 CG LEU A 11 5.742 0.575 6.394 1.00 73.30 C ATOM 166 CD1 LEU A 11 5.523 -0.898 6.702 1.00 20.44 C ATOM 167 CD2 LEU A 11 4.412 1.313 6.338 1.00 21.23 C ATOM 0 H LEU A 11 6.284 2.831 5.253 1.00 51.42 H new ATOM 0 HA LEU A 11 7.626 3.079 7.883 1.00 15.32 H new ATOM 0 HB2 LEU A 11 7.412 0.472 7.727 1.00 21.10 H new ATOM 0 HB3 LEU A 11 6.075 1.436 8.324 1.00 21.10 H new ATOM 0 HG LEU A 11 6.220 0.654 5.418 1.00 73.30 H new ATOM 0 HD11 LEU A 11 4.864 -1.333 5.950 1.00 20.44 H new ATOM 0 HD12 LEU A 11 6.481 -1.418 6.690 1.00 20.44 H new ATOM 0 HD13 LEU A 11 5.067 -1.000 7.687 1.00 20.44 H new ATOM 0 HD21 LEU A 11 3.769 0.847 5.592 1.00 21.23 H new ATOM 0 HD22 LEU A 11 3.929 1.266 7.314 1.00 21.23 H new ATOM 0 HD23 LEU A 11 4.585 2.355 6.068 1.00 21.23 H new ATOM 179 N PHE A 12 9.125 2.994 5.386 1.00 13.10 N ATOM 180 CA PHE A 12 10.359 2.771 4.643 1.00 63.32 C ATOM 181 C PHE A 12 11.333 3.927 4.846 1.00 4.52 C ATOM 182 O PHE A 12 12.165 4.212 3.985 1.00 13.11 O ATOM 183 CB PHE A 12 10.058 2.598 3.153 1.00 44.54 C ATOM 184 CG PHE A 12 8.761 1.892 2.881 1.00 50.33 C ATOM 185 CD1 PHE A 12 8.751 0.624 2.323 1.00 51.12 C ATOM 186 CD2 PHE A 12 7.551 2.497 3.183 1.00 64.04 C ATOM 187 CE1 PHE A 12 7.559 -0.029 2.072 1.00 53.23 C ATOM 188 CE2 PHE A 12 6.356 1.849 2.934 1.00 22.11 C ATOM 189 CZ PHE A 12 6.360 0.585 2.377 1.00 52.11 C ATOM 0 H PHE A 12 8.638 3.857 5.145 1.00 13.10 H new ATOM 0 HA PHE A 12 10.821 1.859 5.021 1.00 63.32 H new ATOM 0 HB2 PHE A 12 10.034 3.579 2.679 1.00 44.54 H new ATOM 0 HB3 PHE A 12 10.871 2.039 2.689 1.00 44.54 H new ATOM 0 HD1 PHE A 12 9.686 0.140 2.081 1.00 51.12 H new ATOM 0 HD2 PHE A 12 7.542 3.486 3.618 1.00 64.04 H new ATOM 0 HE1 PHE A 12 7.565 -1.018 1.638 1.00 53.23 H new ATOM 0 HE2 PHE A 12 5.420 2.331 3.175 1.00 22.11 H new ATOM 0 HZ PHE A 12 5.427 0.078 2.180 1.00 52.11 H new ATOM 199 N GLY A 13 11.223 4.592 5.993 1.00 62.23 N ATOM 200 CA GLY A 13 12.099 5.710 6.289 1.00 10.42 C ATOM 201 C GLY A 13 13.518 5.272 6.589 1.00 25.43 C ATOM 202 O GLY A 13 14.408 6.104 6.766 1.00 20.34 O ATOM 0 H GLY A 13 10.543 4.376 6.722 1.00 62.23 H new ATOM 0 HA2 GLY A 13 12.105 6.396 5.442 1.00 10.42 H new ATOM 0 HA3 GLY A 13 11.704 6.261 7.143 1.00 10.42 H new TER 206 GLY A 13