USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 115 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.380 3.732 -1.749 1.00 52.21 N ATOM 2 CA GLY A 1 -8.087 2.852 -2.865 1.00 43.40 C ATOM 3 C GLY A 1 -6.774 2.115 -2.692 1.00 44.41 C ATOM 4 O GLY A 1 -6.488 1.583 -1.619 1.00 65.34 O ATOM 0 H1 GLY A 1 -9.287 4.213 -1.915 1.00 52.21 H new ATOM 0 H2 GLY A 1 -8.439 3.174 -0.873 1.00 52.21 H new ATOM 0 H3 GLY A 1 -7.624 4.441 -1.658 1.00 52.21 H new ATOM 0 HA2 GLY A 1 -8.895 2.128 -2.975 1.00 43.40 H new ATOM 0 HA3 GLY A 1 -8.054 3.435 -3.785 1.00 43.40 H new ATOM 8 N CYS A 2 -5.973 2.079 -3.752 1.00 63.42 N ATOM 9 CA CYS A 2 -4.684 1.401 -3.715 1.00 45.11 C ATOM 10 C CYS A 2 -3.555 2.355 -4.094 1.00 44.12 C ATOM 11 O CYS A 2 -3.700 3.176 -5.000 1.00 34.13 O ATOM 12 CB CYS A 2 -4.690 0.199 -4.663 1.00 54.31 C ATOM 13 SG CYS A 2 -5.635 -1.230 -4.045 1.00 21.15 S ATOM 0 H CYS A 2 -6.195 2.512 -4.648 1.00 63.42 H new ATOM 0 HA CYS A 2 -4.514 1.053 -2.696 1.00 45.11 H new ATOM 0 HB2 CYS A 2 -5.105 0.508 -5.622 1.00 54.31 H new ATOM 0 HB3 CYS A 2 -3.661 -0.111 -4.846 1.00 54.31 H new ATOM 18 N TRP A 3 -2.432 2.241 -3.394 1.00 1.33 N ATOM 19 CA TRP A 3 -1.279 3.093 -3.657 1.00 44.43 C ATOM 20 C TRP A 3 -0.036 2.560 -2.951 1.00 75.14 C ATOM 21 O TRP A 3 -0.116 1.914 -1.906 1.00 4.53 O ATOM 22 CB TRP A 3 -1.562 4.526 -3.204 1.00 34.24 C ATOM 23 CG TRP A 3 -1.605 4.680 -1.714 1.00 34.54 C ATOM 24 CD1 TRP A 3 -0.613 5.164 -0.911 1.00 52.20 C ATOM 25 CD2 TRP A 3 -2.698 4.348 -0.849 1.00 3.40 C ATOM 26 NE1 TRP A 3 -1.021 5.151 0.402 1.00 60.41 N ATOM 27 CE2 TRP A 3 -2.297 4.656 0.466 1.00 71.01 C ATOM 28 CE3 TRP A 3 -3.976 3.821 -1.058 1.00 54.42 C ATOM 29 CZ2 TRP A 3 -3.129 4.453 1.564 1.00 51.43 C ATOM 30 CZ3 TRP A 3 -4.799 3.620 0.033 1.00 53.23 C ATOM 31 CH2 TRP A 3 -4.374 3.936 1.331 1.00 12.22 C ATOM 0 H TRP A 3 -2.296 1.567 -2.640 1.00 1.33 H new ATOM 0 HA TRP A 3 -1.094 3.089 -4.731 1.00 44.43 H new ATOM 0 HB2 TRP A 3 -0.794 5.186 -3.608 1.00 34.24 H new ATOM 0 HB3 TRP A 3 -2.514 4.851 -3.623 1.00 34.24 H new ATOM 0 HD1 TRP A 3 0.351 5.507 -1.256 1.00 52.20 H new ATOM 0 HE1 TRP A 3 -0.464 5.460 1.199 1.00 60.41 H new ATOM 0 HE3 TRP A 3 -4.314 3.576 -2.054 1.00 54.42 H new ATOM 0 HZ2 TRP A 3 -2.803 4.695 2.565 1.00 51.43 H new ATOM 0 HZ3 TRP A 3 -5.788 3.212 -0.117 1.00 53.23 H new ATOM 0 HH2 TRP A 3 -5.042 3.768 2.163 1.00 12.22 H new ATOM 42 N PRO A 4 1.141 2.838 -3.531 1.00 30.41 N ATOM 43 CA PRO A 4 2.422 2.397 -2.972 1.00 23.20 C ATOM 44 C PRO A 4 2.775 3.128 -1.681 1.00 44.10 C ATOM 45 O PRO A 4 2.216 4.182 -1.381 1.00 32.43 O ATOM 46 CB PRO A 4 3.427 2.742 -4.074 1.00 72.33 C ATOM 47 CG PRO A 4 2.792 3.859 -4.829 1.00 74.34 C ATOM 48 CD PRO A 4 1.311 3.606 -4.776 1.00 41.23 C ATOM 0 HA PRO A 4 2.407 1.340 -2.704 1.00 23.20 H new ATOM 0 HB2 PRO A 4 4.387 3.043 -3.654 1.00 72.33 H new ATOM 0 HB3 PRO A 4 3.616 1.885 -4.720 1.00 72.33 H new ATOM 0 HG2 PRO A 4 3.039 4.822 -4.382 1.00 74.34 H new ATOM 0 HG3 PRO A 4 3.147 3.885 -5.859 1.00 74.34 H new ATOM 0 HD2 PRO A 4 0.745 4.537 -4.754 1.00 41.23 H new ATOM 0 HD3 PRO A 4 0.968 3.044 -5.645 1.00 41.23 H new ATOM 56 N VAL A 5 3.707 2.562 -0.921 1.00 23.00 N ATOM 57 CA VAL A 5 4.136 3.160 0.337 1.00 24.50 C ATOM 58 C VAL A 5 5.644 3.037 0.518 1.00 75.33 C ATOM 59 O VAL A 5 6.276 2.094 0.042 1.00 54.31 O ATOM 60 CB VAL A 5 3.429 2.506 1.539 1.00 0.30 C ATOM 61 CG1 VAL A 5 1.981 2.965 1.623 1.00 41.21 C ATOM 62 CG2 VAL A 5 3.512 0.990 1.444 1.00 55.42 C ATOM 0 H VAL A 5 4.180 1.689 -1.155 1.00 23.00 H new ATOM 0 HA VAL A 5 3.864 4.215 0.295 1.00 24.50 H new ATOM 0 HB VAL A 5 3.937 2.819 2.451 1.00 0.30 H new ATOM 0 HG11 VAL A 5 1.498 2.492 2.478 1.00 41.21 H new ATOM 0 HG12 VAL A 5 1.949 4.048 1.741 1.00 41.21 H new ATOM 0 HG13 VAL A 5 1.457 2.684 0.710 1.00 41.21 H new ATOM 0 HG21 VAL A 5 3.008 0.544 2.301 1.00 55.42 H new ATOM 0 HG22 VAL A 5 3.030 0.656 0.525 1.00 55.42 H new ATOM 0 HG23 VAL A 5 4.558 0.683 1.438 1.00 55.42 H new ATOM 72 N PRO A 6 6.236 4.012 1.224 1.00 1.30 N ATOM 73 CA PRO A 6 7.679 4.035 1.486 1.00 0.12 C ATOM 74 C PRO A 6 8.109 2.938 2.455 1.00 24.03 C ATOM 75 O PRO A 6 8.807 3.200 3.433 1.00 52.43 O ATOM 76 CB PRO A 6 7.905 5.415 2.108 1.00 21.54 C ATOM 77 CG PRO A 6 6.591 5.779 2.710 1.00 44.15 C ATOM 78 CD PRO A 6 5.545 5.167 1.820 1.00 31.24 C ATOM 0 HA PRO A 6 8.260 3.860 0.581 1.00 0.12 H new ATOM 0 HB2 PRO A 6 8.691 5.385 2.862 1.00 21.54 H new ATOM 0 HB3 PRO A 6 8.211 6.143 1.356 1.00 21.54 H new ATOM 0 HG2 PRO A 6 6.509 5.398 3.728 1.00 44.15 H new ATOM 0 HG3 PRO A 6 6.473 6.861 2.764 1.00 44.15 H new ATOM 0 HD2 PRO A 6 4.665 4.860 2.386 1.00 31.24 H new ATOM 0 HD3 PRO A 6 5.205 5.869 1.058 1.00 31.24 H new ATOM 86 N TYR A 7 7.689 1.710 2.173 1.00 14.43 N ATOM 87 CA TYR A 7 8.030 0.573 3.021 1.00 62.12 C ATOM 88 C TYR A 7 7.281 -0.680 2.579 1.00 63.10 C ATOM 89 O TYR A 7 6.176 -0.617 2.039 1.00 55.11 O ATOM 90 CB TYR A 7 7.707 0.885 4.483 1.00 1.14 C ATOM 91 CG TYR A 7 6.383 1.592 4.673 1.00 72.22 C ATOM 92 CD1 TYR A 7 5.182 0.908 4.531 1.00 12.11 C ATOM 93 CD2 TYR A 7 6.334 2.943 4.992 1.00 11.31 C ATOM 94 CE1 TYR A 7 3.971 1.550 4.703 1.00 34.42 C ATOM 95 CE2 TYR A 7 5.128 3.593 5.167 1.00 33.14 C ATOM 96 CZ TYR A 7 3.949 2.891 5.022 1.00 63.54 C ATOM 97 OH TYR A 7 2.744 3.535 5.194 1.00 41.32 O ATOM 0 H TYR A 7 7.112 1.476 1.365 1.00 14.43 H new ATOM 0 HA TYR A 7 9.100 0.388 2.924 1.00 62.12 H new ATOM 0 HB2 TYR A 7 7.697 -0.045 5.051 1.00 1.14 H new ATOM 0 HB3 TYR A 7 8.503 1.504 4.898 1.00 1.14 H new ATOM 0 HD1 TYR A 7 5.195 -0.143 4.282 1.00 12.11 H new ATOM 0 HD2 TYR A 7 7.255 3.495 5.105 1.00 11.31 H new ATOM 0 HE1 TYR A 7 3.046 1.004 4.588 1.00 34.42 H new ATOM 0 HE2 TYR A 7 5.108 4.644 5.416 1.00 33.14 H new ATOM 0 HH TYR A 7 2.905 4.476 5.416 1.00 41.32 H new ATOM 107 N PRO A 8 7.896 -1.849 2.813 1.00 32.24 N ATOM 108 CA PRO A 8 7.306 -3.141 2.448 1.00 70.13 C ATOM 109 C PRO A 8 6.099 -3.491 3.312 1.00 63.32 C ATOM 110 O PRO A 8 6.134 -3.394 4.538 1.00 2.03 O ATOM 111 CB PRO A 8 8.446 -4.133 2.694 1.00 33.23 C ATOM 112 CG PRO A 8 9.304 -3.477 3.719 1.00 50.45 C ATOM 113 CD PRO A 8 9.214 -2.000 3.452 1.00 23.33 C ATOM 0 HA PRO A 8 6.933 -3.145 1.424 1.00 70.13 H new ATOM 0 HB2 PRO A 8 8.067 -5.091 3.049 1.00 33.23 H new ATOM 0 HB3 PRO A 8 9.004 -4.330 1.778 1.00 33.23 H new ATOM 0 HG2 PRO A 8 8.959 -3.713 4.726 1.00 50.45 H new ATOM 0 HG3 PRO A 8 10.334 -3.825 3.646 1.00 50.45 H new ATOM 0 HD2 PRO A 8 9.283 -1.420 4.372 1.00 23.33 H new ATOM 0 HD3 PRO A 8 10.018 -1.660 2.800 1.00 23.33 H new ATOM 121 N PRO A 9 5.005 -3.910 2.658 1.00 74.14 N ATOM 122 CA PRO A 9 4.951 -4.029 1.198 1.00 51.22 C ATOM 123 C PRO A 9 4.966 -2.671 0.504 1.00 73.31 C ATOM 124 O PRO A 9 4.239 -1.757 0.893 1.00 72.24 O ATOM 125 CB PRO A 9 3.620 -4.742 0.948 1.00 52.34 C ATOM 126 CG PRO A 9 2.784 -4.409 2.136 1.00 23.33 C ATOM 127 CD PRO A 9 3.735 -4.298 3.295 1.00 72.31 C ATOM 0 HA PRO A 9 5.816 -4.561 0.801 1.00 51.22 H new ATOM 0 HB2 PRO A 9 3.153 -4.397 0.026 1.00 52.34 H new ATOM 0 HB3 PRO A 9 3.760 -5.819 0.851 1.00 52.34 H new ATOM 0 HG2 PRO A 9 2.244 -3.474 1.983 1.00 23.33 H new ATOM 0 HG3 PRO A 9 2.037 -5.182 2.317 1.00 23.33 H new ATOM 0 HD2 PRO A 9 3.403 -3.552 4.017 1.00 72.31 H new ATOM 0 HD3 PRO A 9 3.827 -5.242 3.832 1.00 72.31 H new ATOM 135 N PHE A 10 5.799 -2.546 -0.524 1.00 31.02 N ATOM 136 CA PHE A 10 5.908 -1.298 -1.272 1.00 51.00 C ATOM 137 C PHE A 10 4.568 -0.919 -1.895 1.00 11.21 C ATOM 138 O PHE A 10 4.349 0.233 -2.270 1.00 54.11 O ATOM 139 CB PHE A 10 6.973 -1.425 -2.362 1.00 62.05 C ATOM 140 CG PHE A 10 8.371 -1.536 -1.825 1.00 51.21 C ATOM 141 CD1 PHE A 10 9.133 -0.401 -1.598 1.00 55.11 C ATOM 142 CD2 PHE A 10 8.923 -2.775 -1.546 1.00 14.40 C ATOM 143 CE1 PHE A 10 10.420 -0.501 -1.104 1.00 31.32 C ATOM 144 CE2 PHE A 10 10.210 -2.882 -1.051 1.00 41.22 C ATOM 145 CZ PHE A 10 10.958 -1.742 -0.829 1.00 43.52 C ATOM 0 H PHE A 10 6.408 -3.293 -0.858 1.00 31.02 H new ATOM 0 HA PHE A 10 6.201 -0.511 -0.578 1.00 51.00 H new ATOM 0 HB2 PHE A 10 6.756 -2.303 -2.971 1.00 62.05 H new ATOM 0 HB3 PHE A 10 6.913 -0.558 -3.020 1.00 62.05 H new ATOM 0 HD1 PHE A 10 8.716 0.573 -1.809 1.00 55.11 H new ATOM 0 HD2 PHE A 10 8.341 -3.669 -1.717 1.00 14.40 H new ATOM 0 HE1 PHE A 10 11.004 0.391 -0.933 1.00 31.32 H new ATOM 0 HE2 PHE A 10 10.629 -3.854 -0.839 1.00 41.22 H new ATOM 0 HZ PHE A 10 11.963 -1.822 -0.441 1.00 43.52 H new ATOM 155 N PHE A 11 3.675 -1.896 -2.004 1.00 15.15 N ATOM 156 CA PHE A 11 2.355 -1.667 -2.583 1.00 52.13 C ATOM 157 C PHE A 11 1.263 -1.830 -1.530 1.00 22.30 C ATOM 158 O PHE A 11 1.156 -2.874 -0.888 1.00 11.43 O ATOM 159 CB PHE A 11 2.110 -2.633 -3.743 1.00 62.21 C ATOM 160 CG PHE A 11 2.567 -4.036 -3.463 1.00 14.40 C ATOM 161 CD1 PHE A 11 1.713 -4.952 -2.869 1.00 71.13 C ATOM 162 CD2 PHE A 11 3.851 -4.439 -3.792 1.00 62.31 C ATOM 163 CE1 PHE A 11 2.131 -6.243 -2.608 1.00 63.22 C ATOM 164 CE2 PHE A 11 4.275 -5.729 -3.534 1.00 4.12 C ATOM 165 CZ PHE A 11 3.414 -6.633 -2.943 1.00 55.01 C ATOM 0 H PHE A 11 3.841 -2.855 -1.699 1.00 15.15 H new ATOM 0 HA PHE A 11 2.322 -0.644 -2.958 1.00 52.13 H new ATOM 0 HB2 PHE A 11 1.045 -2.646 -3.975 1.00 62.21 H new ATOM 0 HB3 PHE A 11 2.625 -2.262 -4.629 1.00 62.21 H new ATOM 0 HD1 PHE A 11 0.709 -4.653 -2.607 1.00 71.13 H new ATOM 0 HD2 PHE A 11 4.528 -3.737 -4.255 1.00 62.31 H new ATOM 0 HE1 PHE A 11 1.456 -6.946 -2.143 1.00 63.22 H new ATOM 0 HE2 PHE A 11 5.279 -6.030 -3.794 1.00 4.12 H new ATOM 0 HZ PHE A 11 3.743 -7.642 -2.743 1.00 55.01 H new ATOM 175 N ASP A 12 0.455 -0.789 -1.358 1.00 25.25 N ATOM 176 CA ASP A 12 -0.630 -0.816 -0.385 1.00 10.20 C ATOM 177 C ASP A 12 -1.985 -0.867 -1.083 1.00 73.21 C ATOM 178 O ASP A 12 -2.109 -0.496 -2.251 1.00 73.42 O ATOM 179 CB ASP A 12 -0.557 0.411 0.526 1.00 23.32 C ATOM 180 CG ASP A 12 -1.104 0.136 1.912 1.00 51.00 C ATOM 181 OD1 ASP A 12 -0.870 -0.974 2.433 1.00 40.44 O ATOM 182 OD2 ASP A 12 -1.768 1.031 2.477 1.00 70.41 O ATOM 0 H ASP A 12 0.531 0.084 -1.880 1.00 25.25 H new ATOM 0 HA ASP A 12 -0.520 -1.716 0.221 1.00 10.20 H new ATOM 0 HB2 ASP A 12 0.479 0.739 0.606 1.00 23.32 H new ATOM 0 HB3 ASP A 12 -1.117 1.230 0.074 1.00 23.32 H new ATOM 187 N CYS A 13 -3.000 -1.329 -0.360 1.00 33.34 N ATOM 188 CA CYS A 13 -4.347 -1.430 -0.910 1.00 14.23 C ATOM 189 C CYS A 13 -5.391 -1.391 0.202 1.00 33.43 C ATOM 190 O CYS A 13 -5.171 -1.908 1.297 1.00 71.11 O ATOM 191 CB CYS A 13 -4.495 -2.721 -1.718 1.00 12.54 C ATOM 192 SG CYS A 13 -4.077 -2.546 -3.482 1.00 32.10 S ATOM 0 H CYS A 13 -2.915 -1.639 0.608 1.00 33.34 H new ATOM 0 HA CYS A 13 -4.510 -0.577 -1.568 1.00 14.23 H new ATOM 0 HB2 CYS A 13 -3.856 -3.487 -1.279 1.00 12.54 H new ATOM 0 HB3 CYS A 13 -5.522 -3.075 -1.632 1.00 12.54 H new ATOM 197 N LYS A 14 -6.532 -0.773 -0.088 1.00 72.31 N ATOM 198 CA LYS A 14 -7.613 -0.665 0.885 1.00 50.31 C ATOM 199 C LYS A 14 -8.944 -0.392 0.191 1.00 73.12 C ATOM 200 O LYS A 14 -9.512 0.696 0.294 1.00 4.03 O ATOM 201 CB LYS A 14 -7.312 0.447 1.892 1.00 21.24 C ATOM 202 CG LYS A 14 -8.292 0.498 3.051 1.00 74.51 C ATOM 203 CD LYS A 14 -8.186 -0.739 3.927 1.00 75.34 C ATOM 204 CE LYS A 14 -7.643 -0.401 5.307 1.00 61.13 C ATOM 205 NZ LYS A 14 -8.137 -1.347 6.345 1.00 45.40 N ATOM 0 H LYS A 14 -6.732 -0.339 -0.989 1.00 72.31 H new ATOM 0 HA LYS A 14 -7.688 -1.615 1.415 1.00 50.31 H new ATOM 0 HB2 LYS A 14 -6.305 0.308 2.284 1.00 21.24 H new ATOM 0 HB3 LYS A 14 -7.323 1.407 1.375 1.00 21.24 H new ATOM 0 HG2 LYS A 14 -8.101 1.387 3.651 1.00 74.51 H new ATOM 0 HG3 LYS A 14 -9.308 0.586 2.666 1.00 74.51 H new ATOM 0 HD2 LYS A 14 -9.168 -1.202 4.025 1.00 75.34 H new ATOM 0 HD3 LYS A 14 -7.535 -1.470 3.448 1.00 75.34 H new ATOM 0 HE2 LYS A 14 -6.553 -0.424 5.284 1.00 61.13 H new ATOM 0 HE3 LYS A 14 -7.935 0.615 5.573 1.00 61.13 H new ATOM 0 HZ1 LYS A 14 -7.744 -1.082 7.271 1.00 45.40 H new ATOM 0 HZ2 LYS A 14 -9.175 -1.307 6.385 1.00 45.40 H new ATOM 0 HZ3 LYS A 14 -7.837 -2.313 6.105 1.00 45.40 H new ATOM 219 N PRO A 15 -9.454 -1.400 -0.531 1.00 3.30 N ATOM 220 CA PRO A 15 -10.725 -1.293 -1.254 1.00 73.24 C ATOM 221 C PRO A 15 -11.924 -1.230 -0.313 1.00 71.13 C ATOM 222 O PRO A 15 -11.881 -1.757 0.797 1.00 53.52 O ATOM 223 CB PRO A 15 -10.768 -2.574 -2.090 1.00 75.25 C ATOM 224 CG PRO A 15 -9.914 -3.541 -1.344 1.00 10.10 C ATOM 225 CD PRO A 15 -8.830 -2.724 -0.697 1.00 70.31 C ATOM 0 HA PRO A 15 -10.781 -0.380 -1.846 1.00 73.24 H new ATOM 0 HB2 PRO A 15 -11.788 -2.945 -2.194 1.00 75.25 H new ATOM 0 HB3 PRO A 15 -10.386 -2.403 -3.097 1.00 75.25 H new ATOM 0 HG2 PRO A 15 -10.496 -4.079 -0.596 1.00 10.10 H new ATOM 0 HG3 PRO A 15 -9.491 -4.288 -2.016 1.00 10.10 H new ATOM 0 HD2 PRO A 15 -8.525 -3.147 0.260 1.00 70.31 H new ATOM 0 HD3 PRO A 15 -7.938 -2.673 -1.322 1.00 70.31 H new ATOM 233 N ASN A 16 -12.992 -0.581 -0.766 1.00 41.12 N ATOM 234 CA ASN A 16 -14.203 -0.449 0.037 1.00 1.12 C ATOM 235 C ASN A 16 -15.411 -1.008 -0.708 1.00 34.50 C ATOM 236 O ASN A 16 -16.139 -1.852 -0.185 1.00 63.33 O ATOM 237 CB ASN A 16 -14.444 1.018 0.396 1.00 53.22 C ATOM 238 CG ASN A 16 -15.770 1.229 1.100 1.00 15.22 C ATOM 239 OD1 ASN A 16 -16.741 1.685 0.496 1.00 71.53 O ATOM 240 ND2 ASN A 16 -15.817 0.898 2.386 1.00 44.12 N ATOM 0 H ASN A 16 -13.044 -0.139 -1.684 1.00 41.12 H new ATOM 0 HA ASN A 16 -14.067 -1.022 0.954 1.00 1.12 H new ATOM 0 HB2 ASN A 16 -13.635 1.370 1.036 1.00 53.22 H new ATOM 0 HB3 ASN A 16 -14.417 1.621 -0.512 1.00 53.22 H new ATOM 0 HD21 ASN A 16 -16.682 1.019 2.912 1.00 44.12 H new ATOM 0 HD22 ASN A 16 -14.988 0.523 2.847 1.00 44.12 H new TER 247 ASN A 16