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= 0.407 K(o=0.41,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.597 3.768 -2.005 1.00 1.41 N ATOM 2 CA GLY A 1 -8.099 2.998 -3.131 1.00 52.15 C ATOM 3 C GLY A 1 -6.841 2.224 -2.792 1.00 32.23 C ATOM 4 O GLY A 1 -6.719 1.670 -1.699 1.00 44.40 O ATOM 0 H1 GLY A 1 -9.458 4.279 -2.287 1.00 1.41 H new ATOM 0 H2 GLY A 1 -8.818 3.127 -1.217 1.00 1.41 H new ATOM 0 H3 GLY A 1 -7.872 4.450 -1.704 1.00 1.41 H new ATOM 0 HA2 GLY A 1 -8.871 2.304 -3.462 1.00 52.15 H new ATOM 0 HA3 GLY A 1 -7.895 3.670 -3.965 1.00 52.15 H new ATOM 8 N CYS A 2 -5.902 2.182 -3.732 1.00 21.42 N ATOM 9 CA CYS A 2 -4.648 1.468 -3.531 1.00 13.04 C ATOM 10 C CYS A 2 -3.465 2.296 -4.022 1.00 60.23 C ATOM 11 O CYS A 2 -3.423 2.711 -5.180 1.00 61.40 O ATOM 12 CB CYS A 2 -4.681 0.122 -4.259 1.00 51.52 C ATOM 13 SG CYS A 2 -6.197 -0.845 -3.966 1.00 45.15 S ATOM 0 H CYS A 2 -5.987 2.635 -4.642 1.00 21.42 H new ATOM 0 HA CYS A 2 -4.526 1.293 -2.462 1.00 13.04 H new ATOM 0 HB2 CYS A 2 -4.576 0.297 -5.330 1.00 51.52 H new ATOM 0 HB3 CYS A 2 -3.820 -0.469 -3.947 1.00 51.52 H new ATOM 18 N TRP A 3 -2.506 2.532 -3.134 1.00 62.22 N ATOM 19 CA TRP A 3 -1.322 3.312 -3.478 1.00 1.31 C ATOM 20 C TRP A 3 -0.078 2.732 -2.814 1.00 10.23 C ATOM 21 O TRP A 3 -0.142 2.120 -1.747 1.00 24.44 O ATOM 22 CB TRP A 3 -1.506 4.771 -3.058 1.00 21.54 C ATOM 23 CG TRP A 3 -1.526 4.963 -1.571 1.00 3.10 C ATOM 24 CD1 TRP A 3 -0.514 5.451 -0.794 1.00 22.44 C ATOM 25 CD2 TRP A 3 -2.611 4.670 -0.684 1.00 10.44 C ATOM 26 NE1 TRP A 3 -0.905 5.477 0.523 1.00 72.54 N ATOM 27 CE2 TRP A 3 -2.187 5.005 0.617 1.00 51.42 C ATOM 28 CE3 TRP A 3 -3.899 4.158 -0.862 1.00 55.45 C ATOM 29 CZ2 TRP A 3 -3.006 4.843 1.731 1.00 42.32 C ATOM 30 CZ3 TRP A 3 -4.710 3.998 0.246 1.00 22.30 C ATOM 31 CH2 TRP A 3 -4.262 4.340 1.528 1.00 12.11 C ATOM 0 H TRP A 3 -2.525 2.195 -2.171 1.00 62.22 H new ATOM 0 HA TRP A 3 -1.189 3.267 -4.559 1.00 1.31 H new ATOM 0 HB2 TRP A 3 -0.700 5.369 -3.484 1.00 21.54 H new ATOM 0 HB3 TRP A 3 -2.438 5.148 -3.478 1.00 21.54 H new ATOM 0 HD1 TRP A 3 0.451 5.769 -1.161 1.00 22.44 H new ATOM 0 HE1 TRP A 3 -0.333 5.796 1.305 1.00 72.54 H new ATOM 0 HE3 TRP A 3 -4.254 3.892 -1.847 1.00 55.45 H new ATOM 0 HZ2 TRP A 3 -2.662 5.105 2.721 1.00 42.32 H new ATOM 0 HZ3 TRP A 3 -5.707 3.602 0.121 1.00 22.30 H new ATOM 0 HH2 TRP A 3 -4.921 4.204 2.373 1.00 12.11 H new ATOM 42 N PRO A 4 1.083 2.927 -3.457 1.00 54.44 N ATOM 43 CA PRO A 4 2.365 2.432 -2.946 1.00 33.05 C ATOM 44 C PRO A 4 2.818 3.179 -1.696 1.00 13.42 C ATOM 45 O PRO A 4 2.297 4.247 -1.376 1.00 33.03 O ATOM 46 CB PRO A 4 3.332 2.689 -4.103 1.00 71.00 C ATOM 47 CG PRO A 4 2.723 3.818 -4.862 1.00 23.45 C ATOM 48 CD PRO A 4 1.234 3.648 -4.732 1.00 43.24 C ATOM 0 HA PRO A 4 2.307 1.386 -2.646 1.00 33.05 H new ATOM 0 HB2 PRO A 4 4.326 2.948 -3.738 1.00 71.00 H new ATOM 0 HB3 PRO A 4 3.443 1.804 -4.730 1.00 71.00 H new ATOM 0 HG2 PRO A 4 3.043 4.778 -4.457 1.00 23.45 H new ATOM 0 HG3 PRO A 4 3.029 3.795 -5.908 1.00 23.45 H new ATOM 0 HD2 PRO A 4 0.720 4.609 -4.714 1.00 43.24 H new ATOM 0 HD3 PRO A 4 0.820 3.081 -5.566 1.00 43.24 H new ATOM 56 N VAL A 5 3.793 2.611 -0.993 1.00 35.15 N ATOM 57 CA VAL A 5 4.318 3.224 0.222 1.00 24.31 C ATOM 58 C VAL A 5 5.820 3.000 0.345 1.00 45.24 C ATOM 59 O VAL A 5 6.362 1.991 -0.107 1.00 64.23 O ATOM 60 CB VAL A 5 3.621 2.667 1.477 1.00 40.11 C ATOM 61 CG1 VAL A 5 2.218 3.237 1.607 1.00 22.33 C ATOM 62 CG2 VAL A 5 3.587 1.147 1.437 1.00 2.33 C ATOM 0 H VAL A 5 4.236 1.727 -1.244 1.00 35.15 H new ATOM 0 HA VAL A 5 4.119 4.293 0.150 1.00 24.31 H new ATOM 0 HB VAL A 5 4.193 2.972 2.354 1.00 40.11 H new ATOM 0 HG11 VAL A 5 1.742 2.832 2.500 1.00 22.33 H new ATOM 0 HG12 VAL A 5 2.272 4.323 1.686 1.00 22.33 H new ATOM 0 HG13 VAL A 5 1.632 2.966 0.729 1.00 22.33 H new ATOM 0 HG21 VAL A 5 3.091 0.770 2.332 1.00 2.33 H new ATOM 0 HG22 VAL A 5 3.040 0.818 0.553 1.00 2.33 H new ATOM 0 HG23 VAL A 5 4.606 0.761 1.397 1.00 2.33 H new ATOM 72 N PRO A 6 6.512 3.963 0.972 1.00 11.52 N ATOM 73 CA PRO A 6 7.963 3.893 1.171 1.00 51.21 C ATOM 74 C PRO A 6 8.359 2.816 2.176 1.00 11.02 C ATOM 75 O PRO A 6 9.117 3.075 3.111 1.00 55.11 O ATOM 76 CB PRO A 6 8.314 5.281 1.710 1.00 70.34 C ATOM 77 CG PRO A 6 7.060 5.770 2.346 1.00 15.31 C ATOM 78 CD PRO A 6 5.932 5.192 1.536 1.00 14.51 C ATOM 0 HA PRO A 6 8.488 3.632 0.252 1.00 51.21 H new ATOM 0 HB2 PRO A 6 9.130 5.231 2.431 1.00 70.34 H new ATOM 0 HB3 PRO A 6 8.637 5.946 0.909 1.00 70.34 H new ATOM 0 HG2 PRO A 6 6.999 5.448 3.386 1.00 15.31 H new ATOM 0 HG3 PRO A 6 7.022 6.859 2.347 1.00 15.31 H new ATOM 0 HD2 PRO A 6 5.061 4.978 2.156 1.00 14.51 H new ATOM 0 HD3 PRO A 6 5.606 5.878 0.754 1.00 14.51 H new ATOM 86 N TYR A 7 7.843 1.608 1.976 1.00 43.23 N ATOM 87 CA TYR A 7 8.142 0.493 2.867 1.00 25.43 C ATOM 88 C TYR A 7 7.290 -0.725 2.519 1.00 73.12 C ATOM 89 O TYR A 7 6.165 -0.609 2.032 1.00 53.44 O ATOM 90 CB TYR A 7 7.904 0.897 4.322 1.00 71.22 C ATOM 91 CG TYR A 7 6.639 1.699 4.530 1.00 44.23 C ATOM 92 CD1 TYR A 7 5.392 1.090 4.479 1.00 15.14 C ATOM 93 CD2 TYR A 7 6.691 3.066 4.774 1.00 51.34 C ATOM 94 CE1 TYR A 7 4.233 1.819 4.667 1.00 54.20 C ATOM 95 CE2 TYR A 7 5.538 3.802 4.964 1.00 51.20 C ATOM 96 CZ TYR A 7 4.312 3.174 4.910 1.00 60.11 C ATOM 97 OH TYR A 7 3.161 3.904 5.098 1.00 21.41 O ATOM 0 H TYR A 7 7.216 1.376 1.205 1.00 43.23 H new ATOM 0 HA TYR A 7 9.192 0.229 2.738 1.00 25.43 H new ATOM 0 HB2 TYR A 7 7.859 -0.002 4.937 1.00 71.22 H new ATOM 0 HB3 TYR A 7 8.756 1.481 4.672 1.00 71.22 H new ATOM 0 HD1 TYR A 7 5.327 0.029 4.289 1.00 15.14 H new ATOM 0 HD2 TYR A 7 7.650 3.561 4.816 1.00 51.34 H new ATOM 0 HE1 TYR A 7 3.271 1.330 4.624 1.00 54.20 H new ATOM 0 HE2 TYR A 7 5.596 4.864 5.154 1.00 51.20 H new ATOM 0 HH TYR A 7 3.392 4.843 5.259 1.00 21.41 H new ATOM 107 N PRO A 8 7.838 -1.921 2.776 1.00 53.11 N ATOM 108 CA PRO A 8 7.147 -3.184 2.501 1.00 45.33 C ATOM 109 C PRO A 8 5.966 -3.415 3.436 1.00 11.31 C ATOM 110 O PRO A 8 6.070 -3.268 4.655 1.00 70.53 O ATOM 111 CB PRO A 8 8.230 -4.240 2.735 1.00 31.21 C ATOM 112 CG PRO A 8 9.182 -3.600 3.686 1.00 1.33 C ATOM 113 CD PRO A 8 9.175 -2.134 3.356 1.00 52.10 C ATOM 0 HA PRO A 8 6.722 -3.205 1.497 1.00 45.33 H new ATOM 0 HB2 PRO A 8 7.808 -5.154 3.152 1.00 31.21 H new ATOM 0 HB3 PRO A 8 8.725 -4.513 1.803 1.00 31.21 H new ATOM 0 HG2 PRO A 8 8.875 -3.769 4.718 1.00 1.33 H new ATOM 0 HG3 PRO A 8 10.182 -4.019 3.578 1.00 1.33 H new ATOM 0 HD2 PRO A 8 9.330 -1.521 4.244 1.00 52.10 H new ATOM 0 HD3 PRO A 8 9.965 -1.877 2.650 1.00 52.10 H new ATOM 121 N PRO A 9 4.815 -3.786 2.857 1.00 32.53 N ATOM 122 CA PRO A 9 4.678 -3.964 1.409 1.00 62.22 C ATOM 123 C PRO A 9 4.746 -2.641 0.653 1.00 75.04 C ATOM 124 O PRO A 9 4.101 -1.664 1.035 1.00 63.24 O ATOM 125 CB PRO A 9 3.292 -4.595 1.257 1.00 0.13 C ATOM 126 CG PRO A 9 2.541 -4.156 2.467 1.00 41.24 C ATOM 127 CD PRO A 9 3.556 -4.059 3.572 1.00 2.25 C ATOM 0 HA PRO A 9 5.484 -4.570 0.996 1.00 62.22 H new ATOM 0 HB2 PRO A 9 2.802 -4.259 0.343 1.00 0.13 H new ATOM 0 HB3 PRO A 9 3.356 -5.682 1.203 1.00 0.13 H new ATOM 0 HG2 PRO A 9 2.056 -3.195 2.298 1.00 41.24 H new ATOM 0 HG3 PRO A 9 1.756 -4.869 2.719 1.00 41.24 H new ATOM 0 HD2 PRO A 9 3.311 -3.261 4.273 1.00 2.25 H new ATOM 0 HD3 PRO A 9 3.613 -4.983 4.147 1.00 2.25 H new ATOM 135 N PHE A 10 5.530 -2.616 -0.419 1.00 32.43 N ATOM 136 CA PHE A 10 5.682 -1.412 -1.228 1.00 23.44 C ATOM 137 C PHE A 10 4.339 -0.970 -1.803 1.00 15.02 C ATOM 138 O PHE A 10 4.178 0.176 -2.222 1.00 13.05 O ATOM 139 CB PHE A 10 6.679 -1.657 -2.363 1.00 34.34 C ATOM 140 CG PHE A 10 8.092 -1.840 -1.890 1.00 44.32 C ATOM 141 CD1 PHE A 10 8.832 -0.757 -1.443 1.00 43.22 C ATOM 142 CD2 PHE A 10 8.681 -3.094 -1.892 1.00 51.00 C ATOM 143 CE1 PHE A 10 10.134 -0.922 -1.008 1.00 52.10 C ATOM 144 CE2 PHE A 10 9.981 -3.266 -1.458 1.00 40.23 C ATOM 145 CZ PHE A 10 10.708 -2.178 -1.014 1.00 42.41 C ATOM 0 H PHE A 10 6.070 -3.416 -0.748 1.00 32.43 H new ATOM 0 HA PHE A 10 6.062 -0.618 -0.585 1.00 23.44 H new ATOM 0 HB2 PHE A 10 6.373 -2.543 -2.920 1.00 34.34 H new ATOM 0 HB3 PHE A 10 6.642 -0.816 -3.056 1.00 34.34 H new ATOM 0 HD1 PHE A 10 8.387 0.227 -1.434 1.00 43.22 H new ATOM 0 HD2 PHE A 10 8.117 -3.948 -2.237 1.00 51.00 H new ATOM 0 HE1 PHE A 10 10.701 -0.070 -0.664 1.00 52.10 H new ATOM 0 HE2 PHE A 10 10.428 -4.249 -1.466 1.00 40.23 H new ATOM 0 HZ PHE A 10 11.724 -2.310 -0.672 1.00 42.41 H new ATOM 155 N PHE A 11 3.377 -1.888 -1.818 1.00 74.13 N ATOM 156 CA PHE A 11 2.049 -1.593 -2.341 1.00 21.23 C ATOM 157 C PHE A 11 1.007 -1.616 -1.226 1.00 74.05 C ATOM 158 O PHE A 11 0.856 -2.615 -0.524 1.00 13.34 O ATOM 159 CB PHE A 11 1.670 -2.603 -3.428 1.00 72.02 C ATOM 160 CG PHE A 11 2.040 -4.018 -3.086 1.00 54.34 C ATOM 161 CD1 PHE A 11 3.293 -4.517 -3.405 1.00 75.10 C ATOM 162 CD2 PHE A 11 1.135 -4.849 -2.445 1.00 71.34 C ATOM 163 CE1 PHE A 11 3.635 -5.819 -3.093 1.00 54.54 C ATOM 164 CE2 PHE A 11 1.472 -6.152 -2.130 1.00 71.12 C ATOM 165 CZ PHE A 11 2.724 -6.637 -2.453 1.00 53.41 C ATOM 0 H PHE A 11 3.493 -2.841 -1.474 1.00 74.13 H new ATOM 0 HA PHE A 11 2.071 -0.593 -2.774 1.00 21.23 H new ATOM 0 HB2 PHE A 11 0.596 -2.549 -3.604 1.00 72.02 H new ATOM 0 HB3 PHE A 11 2.160 -2.323 -4.360 1.00 72.02 H new ATOM 0 HD1 PHE A 11 4.010 -3.881 -3.903 1.00 75.10 H new ATOM 0 HD2 PHE A 11 0.155 -4.474 -2.189 1.00 71.34 H new ATOM 0 HE1 PHE A 11 4.614 -6.197 -3.349 1.00 54.54 H new ATOM 0 HE2 PHE A 11 0.757 -6.790 -1.632 1.00 71.12 H new ATOM 0 HZ PHE A 11 2.991 -7.654 -2.206 1.00 53.41 H new ATOM 175 N ASP A 12 0.293 -0.507 -1.069 1.00 30.21 N ATOM 176 CA ASP A 12 -0.734 -0.398 -0.041 1.00 73.00 C ATOM 177 C ASP A 12 -2.124 -0.329 -0.665 1.00 64.32 C ATOM 178 O ASP A 12 -2.587 0.741 -1.062 1.00 51.24 O ATOM 179 CB ASP A 12 -0.489 0.839 0.826 1.00 24.25 C ATOM 180 CG ASP A 12 -0.985 0.657 2.248 1.00 65.23 C ATOM 181 OD1 ASP A 12 -1.515 -0.430 2.557 1.00 60.21 O ATOM 182 OD2 ASP A 12 -0.840 1.602 3.050 1.00 34.24 O ATOM 0 H ASP A 12 0.407 0.330 -1.641 1.00 30.21 H new ATOM 0 HA ASP A 12 -0.681 -1.288 0.586 1.00 73.00 H new ATOM 0 HB2 ASP A 12 0.578 1.062 0.842 1.00 24.25 H new ATOM 0 HB3 ASP A 12 -0.988 1.698 0.377 1.00 24.25 H new ATOM 187 N CYS A 13 -2.785 -1.478 -0.752 1.00 33.45 N ATOM 188 CA CYS A 13 -4.122 -1.550 -1.330 1.00 33.22 C ATOM 189 C CYS A 13 -5.167 -1.828 -0.252 1.00 75.23 C ATOM 190 O CYS A 13 -5.080 -2.819 0.472 1.00 53.53 O ATOM 191 CB CYS A 13 -4.179 -2.639 -2.403 1.00 13.42 C ATOM 192 SG CYS A 13 -5.731 -2.665 -3.355 1.00 12.34 S ATOM 0 H CYS A 13 -2.417 -2.373 -0.429 1.00 33.45 H new ATOM 0 HA CYS A 13 -4.345 -0.586 -1.788 1.00 33.22 H new ATOM 0 HB2 CYS A 13 -3.345 -2.500 -3.091 1.00 13.42 H new ATOM 0 HB3 CYS A 13 -4.041 -3.610 -1.928 1.00 13.42 H new ATOM 197 N LYS A 14 -6.155 -0.944 -0.153 1.00 12.32 N ATOM 198 CA LYS A 14 -7.218 -1.093 0.834 1.00 22.30 C ATOM 199 C LYS A 14 -8.557 -1.361 0.155 1.00 62.20 C ATOM 200 O LYS A 14 -9.425 -0.491 0.074 1.00 41.43 O ATOM 201 CB LYS A 14 -7.316 0.164 1.701 1.00 31.52 C ATOM 202 CG LYS A 14 -8.154 -0.025 2.954 1.00 5.32 C ATOM 203 CD LYS A 14 -8.733 1.292 3.442 1.00 62.25 C ATOM 204 CE LYS A 14 -10.132 1.522 2.894 1.00 15.03 C ATOM 205 NZ LYS A 14 -11.180 0.973 3.799 1.00 20.12 N ATOM 0 H LYS A 14 -6.241 -0.117 -0.744 1.00 12.32 H new ATOM 0 HA LYS A 14 -6.975 -1.946 1.468 1.00 22.30 H new ATOM 0 HB2 LYS A 14 -6.312 0.476 1.989 1.00 31.52 H new ATOM 0 HB3 LYS A 14 -7.743 0.972 1.107 1.00 31.52 H new ATOM 0 HG2 LYS A 14 -8.964 -0.726 2.749 1.00 5.32 H new ATOM 0 HG3 LYS A 14 -7.541 -0.467 3.739 1.00 5.32 H new ATOM 0 HD2 LYS A 14 -8.763 1.296 4.532 1.00 62.25 H new ATOM 0 HD3 LYS A 14 -8.082 2.112 3.138 1.00 62.25 H new ATOM 0 HE2 LYS A 14 -10.296 2.591 2.755 1.00 15.03 H new ATOM 0 HE3 LYS A 14 -10.219 1.055 1.913 1.00 15.03 H new ATOM 0 HZ1 LYS A 14 -12.120 1.150 3.390 1.00 20.12 H new ATOM 0 HZ2 LYS A 14 -11.039 -0.051 3.912 1.00 20.12 H new ATOM 0 HZ3 LYS A 14 -11.114 1.436 4.728 1.00 20.12 H new ATOM 219 N PRO A 15 -8.732 -2.594 -0.344 1.00 63.21 N ATOM 220 CA PRO A 15 -9.964 -3.005 -1.024 1.00 22.24 C ATOM 221 C PRO A 15 -11.145 -3.120 -0.065 1.00 42.45 C ATOM 222 O PRO A 15 -10.967 -3.385 1.123 1.00 53.23 O ATOM 223 CB PRO A 15 -9.610 -4.377 -1.602 1.00 2.12 C ATOM 224 CG PRO A 15 -8.522 -4.889 -0.722 1.00 64.45 C ATOM 225 CD PRO A 15 -7.740 -3.681 -0.285 1.00 35.24 C ATOM 0 HA PRO A 15 -10.277 -2.279 -1.774 1.00 22.24 H new ATOM 0 HB2 PRO A 15 -10.472 -5.044 -1.595 1.00 2.12 H new ATOM 0 HB3 PRO A 15 -9.278 -4.297 -2.637 1.00 2.12 H new ATOM 0 HG2 PRO A 15 -8.932 -5.420 0.137 1.00 64.45 H new ATOM 0 HG3 PRO A 15 -7.885 -5.593 -1.258 1.00 64.45 H new ATOM 0 HD2 PRO A 15 -7.338 -3.804 0.721 1.00 35.24 H new ATOM 0 HD3 PRO A 15 -6.894 -3.489 -0.945 1.00 35.24 H new ATOM 233 N ASN A 16 -12.349 -2.919 -0.589 1.00 72.25 N ATOM 234 CA ASN A 16 -13.558 -2.999 0.222 1.00 34.23 C ATOM 235 C ASN A 16 -14.043 -4.442 0.333 1.00 33.01 C ATOM 236 O ASN A 16 -13.392 -5.279 0.955 1.00 50.53 O ATOM 237 CB ASN A 16 -14.660 -2.124 -0.380 1.00 32.03 C ATOM 238 CG ASN A 16 -15.051 -2.566 -1.776 1.00 61.33 C ATOM 239 OD1 ASN A 16 -14.195 -2.768 -2.638 1.00 34.43 O ATOM 240 ND2 ASN A 16 -16.350 -2.717 -2.008 1.00 15.13 N ATOM 0 H ASN A 16 -12.514 -2.700 -1.571 1.00 72.25 H new ATOM 0 HA ASN A 16 -13.320 -2.636 1.222 1.00 34.23 H new ATOM 0 HB2 ASN A 16 -15.537 -2.153 0.266 1.00 32.03 H new ATOM 0 HB3 ASN A 16 -14.321 -1.088 -0.411 1.00 32.03 H new ATOM 0 HD21 ASN A 16 -16.673 -3.011 -2.930 1.00 15.13 H new ATOM 0 HD22 ASN A 16 -17.025 -2.539 -1.264 1.00 15.13 H new TER 247 ASN A 16