USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=2 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+ -173:sc= 0 (180deg=-0.0355) 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= -0.0155 K(o=-0.015,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.993 4.091 -3.391 1.00 65.50 N ATOM 2 CA GLY A 1 -8.150 2.822 -2.705 1.00 44.34 C ATOM 3 C GLY A 1 -6.836 2.081 -2.553 1.00 12.53 C ATOM 4 O GLY A 1 -6.558 1.504 -1.500 1.00 73.14 O ATOM 0 H1 GLY A 1 -8.892 4.613 -3.366 1.00 65.50 H new ATOM 0 H2 GLY A 1 -7.255 4.651 -2.920 1.00 65.50 H new ATOM 0 H3 GLY A 1 -7.719 3.920 -4.380 1.00 65.50 H new ATOM 0 HA2 GLY A 1 -8.582 2.996 -1.720 1.00 44.34 H new ATOM 0 HA3 GLY A 1 -8.854 2.199 -3.256 1.00 44.34 H new ATOM 8 N CYS A 2 -6.025 2.093 -3.606 1.00 34.11 N ATOM 9 CA CYS A 2 -4.735 1.415 -3.586 1.00 53.32 C ATOM 10 C CYS A 2 -3.611 2.373 -3.973 1.00 24.33 C ATOM 11 O CYS A 2 -3.768 3.196 -4.874 1.00 73.54 O ATOM 12 CB CYS A 2 -4.749 0.217 -4.538 1.00 15.22 C ATOM 13 SG CYS A 2 -5.689 -1.215 -3.916 1.00 52.42 S ATOM 0 H CYS A 2 -6.239 2.565 -4.484 1.00 34.11 H new ATOM 0 HA CYS A 2 -4.555 1.061 -2.571 1.00 53.32 H new ATOM 0 HB2 CYS A 2 -5.173 0.530 -5.492 1.00 15.22 H new ATOM 0 HB3 CYS A 2 -3.722 -0.092 -4.731 1.00 15.22 H new ATOM 18 N TRP A 3 -2.481 2.256 -3.287 1.00 72.25 N ATOM 19 CA TRP A 3 -1.330 3.112 -3.560 1.00 13.14 C ATOM 20 C TRP A 3 -0.079 2.575 -2.873 1.00 61.34 C ATOM 21 O TRP A 3 -0.144 1.919 -1.833 1.00 23.52 O ATOM 22 CB TRP A 3 -1.610 4.541 -3.093 1.00 71.13 C ATOM 23 CG TRP A 3 -1.634 4.685 -1.601 1.00 22.23 C ATOM 24 CD1 TRP A 3 -0.632 5.164 -0.807 1.00 74.15 C ATOM 25 CD2 TRP A 3 -2.714 4.343 -0.724 1.00 61.33 C ATOM 26 NE1 TRP A 3 -1.023 5.142 0.510 1.00 25.51 N ATOM 27 CE2 TRP A 3 -2.297 4.644 0.587 1.00 34.32 C ATOM 28 CE3 TRP A 3 -3.993 3.816 -0.920 1.00 63.42 C ATOM 29 CZ2 TRP A 3 -3.114 4.433 1.694 1.00 0.44 C ATOM 30 CZ3 TRP A 3 -4.803 3.606 0.179 1.00 53.20 C ATOM 31 CH2 TRP A 3 -4.362 3.915 1.473 1.00 1.45 C ATOM 0 H TRP A 3 -2.336 1.578 -2.539 1.00 72.25 H new ATOM 0 HA TRP A 3 -1.158 3.116 -4.636 1.00 13.14 H new ATOM 0 HB2 TRP A 3 -0.849 5.205 -3.503 1.00 71.13 H new ATOM 0 HB3 TRP A 3 -2.568 4.867 -3.498 1.00 71.13 H new ATOM 0 HD1 TRP A 3 0.328 5.510 -1.162 1.00 74.15 H new ATOM 0 HE1 TRP A 3 -0.457 5.447 1.302 1.00 25.51 H new ATOM 0 HE3 TRP A 3 -4.342 3.577 -1.914 1.00 63.42 H new ATOM 0 HZ2 TRP A 3 -2.775 4.670 2.692 1.00 0.44 H new ATOM 0 HZ3 TRP A 3 -5.793 3.197 0.039 1.00 53.20 H new ATOM 0 HH2 TRP A 3 -5.019 3.741 2.312 1.00 1.45 H new ATOM 42 N PRO A 4 1.090 2.859 -3.466 1.00 65.24 N ATOM 43 CA PRO A 4 2.380 2.415 -2.929 1.00 32.14 C ATOM 44 C PRO A 4 2.748 3.136 -1.637 1.00 42.22 C ATOM 45 O PRO A 4 2.185 4.183 -1.317 1.00 51.52 O ATOM 46 CB PRO A 4 3.370 2.770 -4.041 1.00 33.13 C ATOM 47 CG PRO A 4 2.723 3.892 -4.779 1.00 51.44 C ATOM 48 CD PRO A 4 1.243 3.635 -4.708 1.00 71.35 C ATOM 0 HA PRO A 4 2.371 1.356 -2.671 1.00 32.14 H new ATOM 0 HB2 PRO A 4 4.335 3.069 -3.632 1.00 33.13 H new ATOM 0 HB3 PRO A 4 3.552 1.918 -4.696 1.00 33.13 H new ATOM 0 HG2 PRO A 4 2.974 4.852 -4.328 1.00 51.44 H new ATOM 0 HG3 PRO A 4 3.064 3.927 -5.814 1.00 51.44 H new ATOM 0 HD2 PRO A 4 0.675 4.565 -4.673 1.00 71.35 H new ATOM 0 HD3 PRO A 4 0.890 3.078 -5.576 1.00 71.35 H new ATOM 56 N VAL A 5 3.697 2.569 -0.899 1.00 15.05 N ATOM 57 CA VAL A 5 4.142 3.159 0.359 1.00 23.23 C ATOM 58 C VAL A 5 5.653 3.036 0.519 1.00 4.11 C ATOM 59 O VAL A 5 6.280 2.096 0.029 1.00 1.03 O ATOM 60 CB VAL A 5 3.453 2.496 1.565 1.00 12.03 C ATOM 61 CG1 VAL A 5 2.006 2.954 1.674 1.00 60.43 C ATOM 62 CG2 VAL A 5 3.533 0.980 1.457 1.00 75.54 C ATOM 0 H VAL A 5 4.173 1.702 -1.150 1.00 15.05 H new ATOM 0 HA VAL A 5 3.867 4.213 0.329 1.00 23.23 H new ATOM 0 HB VAL A 5 3.975 2.802 2.472 1.00 12.03 H new ATOM 0 HG11 VAL A 5 1.536 2.474 2.533 1.00 60.43 H new ATOM 0 HG12 VAL A 5 1.975 4.036 1.801 1.00 60.43 H new ATOM 0 HG13 VAL A 5 1.468 2.680 0.766 1.00 60.43 H new ATOM 0 HG21 VAL A 5 3.041 0.527 2.318 1.00 75.54 H new ATOM 0 HG22 VAL A 5 3.037 0.654 0.543 1.00 75.54 H new ATOM 0 HG23 VAL A 5 4.578 0.672 1.433 1.00 75.54 H new ATOM 72 N PRO A 6 6.255 4.006 1.223 1.00 11.24 N ATOM 73 CA PRO A 6 7.700 4.028 1.466 1.00 14.13 C ATOM 74 C PRO A 6 8.144 2.925 2.421 1.00 31.00 C ATOM 75 O PRO A 6 8.856 3.181 3.392 1.00 14.33 O ATOM 76 CB PRO A 6 7.934 5.404 2.093 1.00 34.31 C ATOM 77 CG PRO A 6 6.628 5.763 2.715 1.00 71.03 C ATOM 78 CD PRO A 6 5.570 5.156 1.836 1.00 75.54 C ATOM 0 HA PRO A 6 8.269 3.859 0.552 1.00 14.13 H new ATOM 0 HB2 PRO A 6 8.731 5.370 2.836 1.00 34.31 H new ATOM 0 HB3 PRO A 6 8.230 6.136 1.342 1.00 34.31 H new ATOM 0 HG2 PRO A 6 6.560 5.376 3.732 1.00 71.03 H new ATOM 0 HG3 PRO A 6 6.510 6.845 2.778 1.00 71.03 H new ATOM 0 HD2 PRO A 6 4.699 4.844 2.412 1.00 75.54 H new ATOM 0 HD3 PRO A 6 5.219 5.862 1.084 1.00 75.54 H new ATOM 86 N TYR A 7 7.720 1.699 2.138 1.00 15.44 N ATOM 87 CA TYR A 7 8.073 0.556 2.974 1.00 63.53 C ATOM 88 C TYR A 7 7.318 -0.694 2.533 1.00 11.44 C ATOM 89 O TYR A 7 6.206 -0.628 2.010 1.00 70.24 O ATOM 90 CB TYR A 7 7.769 0.859 4.443 1.00 23.43 C ATOM 91 CG TYR A 7 6.447 1.564 4.654 1.00 4.10 C ATOM 92 CD1 TYR A 7 5.244 0.879 4.526 1.00 62.34 C ATOM 93 CD2 TYR A 7 6.402 2.912 4.981 1.00 34.43 C ATOM 94 CE1 TYR A 7 4.035 1.519 4.717 1.00 74.10 C ATOM 95 CE2 TYR A 7 5.197 3.560 5.176 1.00 33.10 C ATOM 96 CZ TYR A 7 4.017 2.859 5.044 1.00 62.11 C ATOM 97 OH TYR A 7 2.815 3.502 5.235 1.00 13.25 O ATOM 0 H TYR A 7 7.132 1.470 1.337 1.00 15.44 H new ATOM 0 HA TYR A 7 9.141 0.371 2.862 1.00 63.53 H new ATOM 0 HB2 TYR A 7 7.767 -0.075 5.005 1.00 23.43 H new ATOM 0 HB3 TYR A 7 8.570 1.476 4.852 1.00 23.43 H new ATOM 0 HD1 TYR A 7 5.255 -0.171 4.273 1.00 62.34 H new ATOM 0 HD2 TYR A 7 7.324 3.464 5.085 1.00 34.43 H new ATOM 0 HE1 TYR A 7 3.109 0.973 4.611 1.00 74.10 H new ATOM 0 HE2 TYR A 7 5.180 4.609 5.430 1.00 33.10 H new ATOM 0 HH TYR A 7 2.979 4.442 5.460 1.00 13.25 H new ATOM 107 N PRO A 8 7.937 -1.864 2.751 1.00 44.43 N ATOM 108 CA PRO A 8 7.344 -3.154 2.385 1.00 22.40 C ATOM 109 C PRO A 8 6.149 -3.512 3.263 1.00 61.33 C ATOM 110 O PRO A 8 6.200 -3.422 4.490 1.00 44.41 O ATOM 111 CB PRO A 8 8.487 -4.147 2.608 1.00 61.21 C ATOM 112 CG PRO A 8 9.359 -3.497 3.625 1.00 41.34 C ATOM 113 CD PRO A 8 9.264 -2.018 3.370 1.00 4.53 C ATOM 0 HA PRO A 8 6.958 -3.150 1.366 1.00 22.40 H new ATOM 0 HB2 PRO A 8 8.113 -5.108 2.962 1.00 61.21 H new ATOM 0 HB3 PRO A 8 9.032 -4.338 1.683 1.00 61.21 H new ATOM 0 HG2 PRO A 8 9.029 -3.741 4.635 1.00 41.34 H new ATOM 0 HG3 PRO A 8 10.389 -3.843 3.534 1.00 41.34 H new ATOM 0 HD2 PRO A 8 9.346 -1.445 4.294 1.00 4.53 H new ATOM 0 HD3 PRO A 8 10.059 -1.672 2.709 1.00 4.53 H new ATOM 121 N PRO A 9 5.046 -3.927 2.622 1.00 61.13 N ATOM 122 CA PRO A 9 4.973 -4.036 1.161 1.00 53.42 C ATOM 123 C PRO A 9 4.976 -2.674 0.478 1.00 70.32 C ATOM 124 O PRO A 9 4.254 -1.763 0.882 1.00 74.33 O ATOM 125 CB PRO A 9 3.639 -4.750 0.926 1.00 73.25 C ATOM 126 CG PRO A 9 2.818 -4.425 2.126 1.00 74.14 C ATOM 127 CD PRO A 9 3.786 -4.320 3.273 1.00 11.55 C ATOM 0 HA PRO A 9 5.833 -4.563 0.747 1.00 53.42 H new ATOM 0 HB2 PRO A 9 3.159 -4.401 0.012 1.00 73.25 H new ATOM 0 HB3 PRO A 9 3.779 -5.826 0.822 1.00 73.25 H new ATOM 0 HG2 PRO A 9 2.275 -3.490 1.986 1.00 74.14 H new ATOM 0 HG3 PRO A 9 2.075 -5.200 2.312 1.00 74.14 H new ATOM 0 HD2 PRO A 9 3.463 -3.579 4.004 1.00 11.55 H new ATOM 0 HD3 PRO A 9 3.886 -5.268 3.802 1.00 11.55 H new ATOM 135 N PHE A 10 5.794 -2.540 -0.562 1.00 51.31 N ATOM 136 CA PHE A 10 5.891 -1.288 -1.303 1.00 51.44 C ATOM 137 C PHE A 10 4.543 -0.906 -1.905 1.00 31.31 C ATOM 138 O PHE A 10 4.317 0.249 -2.269 1.00 53.52 O ATOM 139 CB PHE A 10 6.942 -1.406 -2.409 1.00 62.32 C ATOM 140 CG PHE A 10 8.348 -1.519 -1.892 1.00 20.35 C ATOM 141 CD1 PHE A 10 8.895 -0.517 -1.108 1.00 73.42 C ATOM 142 CD2 PHE A 10 9.121 -2.630 -2.189 1.00 60.33 C ATOM 143 CE1 PHE A 10 10.188 -0.618 -0.630 1.00 24.32 C ATOM 144 CE2 PHE A 10 10.415 -2.737 -1.714 1.00 61.54 C ATOM 145 CZ PHE A 10 10.949 -1.729 -0.934 1.00 41.02 C ATOM 0 H PHE A 10 6.399 -3.284 -0.910 1.00 51.31 H new ATOM 0 HA PHE A 10 6.192 -0.505 -0.607 1.00 51.44 H new ATOM 0 HB2 PHE A 10 6.717 -2.280 -3.021 1.00 62.32 H new ATOM 0 HB3 PHE A 10 6.872 -0.535 -3.060 1.00 62.32 H new ATOM 0 HD1 PHE A 10 8.304 0.354 -0.867 1.00 73.42 H new ATOM 0 HD2 PHE A 10 8.708 -3.421 -2.798 1.00 60.33 H new ATOM 0 HE1 PHE A 10 10.602 0.171 -0.020 1.00 24.32 H new ATOM 0 HE2 PHE A 10 11.008 -3.608 -1.952 1.00 61.54 H new ATOM 0 HZ PHE A 10 11.960 -1.810 -0.563 1.00 41.02 H new ATOM 155 N PHE A 11 3.649 -1.883 -2.007 1.00 12.24 N ATOM 156 CA PHE A 11 2.322 -1.651 -2.566 1.00 31.41 C ATOM 157 C PHE A 11 1.244 -1.822 -1.499 1.00 5.52 C ATOM 158 O PHE A 11 1.147 -2.871 -0.862 1.00 11.21 O ATOM 159 CB PHE A 11 2.060 -2.610 -3.729 1.00 43.12 C ATOM 160 CG PHE A 11 2.524 -4.014 -3.464 1.00 24.25 C ATOM 161 CD1 PHE A 11 3.810 -4.408 -3.795 1.00 54.41 C ATOM 162 CD2 PHE A 11 1.671 -4.940 -2.886 1.00 15.43 C ATOM 163 CE1 PHE A 11 4.237 -5.699 -3.552 1.00 45.41 C ATOM 164 CE2 PHE A 11 2.094 -6.233 -2.641 1.00 11.44 C ATOM 165 CZ PHE A 11 3.379 -6.613 -2.974 1.00 54.44 C ATOM 0 H PHE A 11 3.819 -2.844 -1.710 1.00 12.24 H new ATOM 0 HA PHE A 11 2.285 -0.626 -2.934 1.00 31.41 H new ATOM 0 HB2 PHE A 11 0.992 -2.623 -3.945 1.00 43.12 H new ATOM 0 HB3 PHE A 11 2.561 -2.233 -4.621 1.00 43.12 H new ATOM 0 HD1 PHE A 11 4.486 -3.698 -4.248 1.00 54.41 H new ATOM 0 HD2 PHE A 11 0.665 -4.649 -2.624 1.00 15.43 H new ATOM 0 HE1 PHE A 11 5.242 -5.993 -3.814 1.00 45.41 H new ATOM 0 HE2 PHE A 11 1.420 -6.946 -2.189 1.00 11.44 H new ATOM 0 HZ PHE A 11 3.712 -7.622 -2.783 1.00 54.44 H new ATOM 175 N ASP A 12 0.438 -0.784 -1.311 1.00 12.25 N ATOM 176 CA ASP A 12 -0.634 -0.819 -0.322 1.00 62.22 C ATOM 177 C ASP A 12 -1.999 -0.865 -1.001 1.00 42.11 C ATOM 178 O ASP A 12 -2.138 -0.491 -2.166 1.00 74.24 O ATOM 179 CB ASP A 12 -0.549 0.402 0.596 1.00 63.40 C ATOM 180 CG ASP A 12 -1.077 0.118 1.988 1.00 43.31 C ATOM 181 OD1 ASP A 12 -0.569 -0.823 2.635 1.00 51.23 O ATOM 182 OD2 ASP A 12 -1.997 0.835 2.431 1.00 32.11 O ATOM 0 H ASP A 12 0.506 0.092 -1.829 1.00 12.25 H new ATOM 0 HA ASP A 12 -0.515 -1.723 0.275 1.00 62.22 H new ATOM 0 HB2 ASP A 12 0.488 0.730 0.664 1.00 63.40 H new ATOM 0 HB3 ASP A 12 -1.115 1.223 0.157 1.00 63.40 H new ATOM 187 N CYS A 13 -3.004 -1.329 -0.267 1.00 12.33 N ATOM 188 CA CYS A 13 -4.359 -1.428 -0.798 1.00 55.25 C ATOM 189 C CYS A 13 -5.388 -1.390 0.328 1.00 3.44 C ATOM 190 O CYS A 13 -5.138 -1.879 1.430 1.00 15.11 O ATOM 191 CB CYS A 13 -4.519 -2.716 -1.608 1.00 71.50 C ATOM 192 SG CYS A 13 -4.126 -2.535 -3.377 1.00 72.04 S ATOM 0 H CYS A 13 -2.906 -1.643 0.699 1.00 12.33 H new ATOM 0 HA CYS A 13 -4.530 -0.573 -1.452 1.00 55.25 H new ATOM 0 HB2 CYS A 13 -3.875 -3.484 -1.180 1.00 71.50 H new ATOM 0 HB3 CYS A 13 -5.545 -3.070 -1.509 1.00 71.50 H new ATOM 197 N LYS A 14 -6.547 -0.807 0.043 1.00 2.12 N ATOM 198 CA LYS A 14 -7.617 -0.706 1.029 1.00 52.21 C ATOM 199 C LYS A 14 -8.982 -0.686 0.351 1.00 23.23 C ATOM 200 O LYS A 14 -9.669 0.336 0.313 1.00 42.35 O ATOM 201 CB LYS A 14 -7.438 0.554 1.878 1.00 75.21 C ATOM 202 CG LYS A 14 -8.324 0.588 3.111 1.00 14.12 C ATOM 203 CD LYS A 14 -8.595 2.012 3.566 1.00 64.31 C ATOM 204 CE LYS A 14 -8.993 2.063 5.033 1.00 34.24 C ATOM 205 NZ LYS A 14 -9.938 3.181 5.312 1.00 10.42 N ATOM 0 H LYS A 14 -6.770 -0.397 -0.864 1.00 2.12 H new ATOM 0 HA LYS A 14 -7.566 -1.582 1.675 1.00 52.21 H new ATOM 0 HB2 LYS A 14 -6.396 0.628 2.188 1.00 75.21 H new ATOM 0 HB3 LYS A 14 -7.651 1.429 1.264 1.00 75.21 H new ATOM 0 HG2 LYS A 14 -9.268 0.089 2.895 1.00 14.12 H new ATOM 0 HG3 LYS A 14 -7.847 0.032 3.918 1.00 14.12 H new ATOM 0 HD2 LYS A 14 -7.705 2.621 3.408 1.00 64.31 H new ATOM 0 HD3 LYS A 14 -9.389 2.445 2.957 1.00 64.31 H new ATOM 0 HE2 LYS A 14 -9.455 1.117 5.317 1.00 34.24 H new ATOM 0 HE3 LYS A 14 -8.101 2.180 5.648 1.00 34.24 H new ATOM 0 HZ1 LYS A 14 -10.186 3.182 6.322 1.00 10.42 H new ATOM 0 HZ2 LYS A 14 -9.488 4.086 5.064 1.00 10.42 H new ATOM 0 HZ3 LYS A 14 -10.800 3.056 4.744 1.00 10.42 H new ATOM 219 N PRO A 15 -9.389 -1.841 -0.198 1.00 73.45 N ATOM 220 CA PRO A 15 -10.677 -1.981 -0.883 1.00 50.14 C ATOM 221 C PRO A 15 -11.857 -1.910 0.080 1.00 22.34 C ATOM 222 O PRO A 15 -11.850 -2.548 1.132 1.00 12.03 O ATOM 223 CB PRO A 15 -10.590 -3.370 -1.521 1.00 41.51 C ATOM 224 CG PRO A 15 -9.619 -4.116 -0.672 1.00 45.14 C ATOM 225 CD PRO A 15 -8.622 -3.098 -0.191 1.00 71.42 C ATOM 0 HA PRO A 15 -10.847 -1.177 -1.600 1.00 50.14 H new ATOM 0 HB2 PRO A 15 -11.563 -3.861 -1.535 1.00 41.51 H new ATOM 0 HB3 PRO A 15 -10.248 -3.310 -2.554 1.00 41.51 H new ATOM 0 HG2 PRO A 15 -10.123 -4.596 0.167 1.00 45.14 H new ATOM 0 HG3 PRO A 15 -9.128 -4.905 -1.242 1.00 45.14 H new ATOM 0 HD2 PRO A 15 -8.252 -3.338 0.806 1.00 71.42 H new ATOM 0 HD3 PRO A 15 -7.754 -3.043 -0.848 1.00 71.42 H new ATOM 233 N ASN A 16 -12.869 -1.130 -0.287 1.00 45.03 N ATOM 234 CA ASN A 16 -14.056 -0.976 0.545 1.00 32.23 C ATOM 235 C ASN A 16 -14.833 -2.286 0.633 1.00 4.43 C ATOM 236 O ASN A 16 -14.473 -3.183 1.394 1.00 14.43 O ATOM 237 CB ASN A 16 -14.957 0.128 -0.014 1.00 1.32 C ATOM 238 CG ASN A 16 -14.351 1.508 0.153 1.00 13.04 C ATOM 239 OD1 ASN A 16 -13.597 1.757 1.094 1.00 74.53 O ATOM 240 ND2 ASN A 16 -14.679 2.412 -0.762 1.00 23.25 N ATOM 0 H ASN A 16 -12.890 -0.595 -1.155 1.00 45.03 H new ATOM 0 HA ASN A 16 -13.732 -0.698 1.548 1.00 32.23 H new ATOM 0 HB2 ASN A 16 -15.143 -0.059 -1.072 1.00 1.32 H new ATOM 0 HB3 ASN A 16 -15.923 0.095 0.490 1.00 1.32 H new ATOM 0 HD21 ASN A 16 -14.302 3.358 -0.702 1.00 23.25 H new ATOM 0 HD22 ASN A 16 -15.308 2.161 -1.525 1.00 23.25 H new TER 247 ASN A 16