USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 96 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 Set 1.1: A 4 ASN : amide:sc= 0.923 X(o=1.7,f=1.8) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= 0.802 USER MOD Single : A 1 LYS N :NH3+ 133:sc= 0.069 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 147:sc= 0.745 (180deg=0.266) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0281) USER MOD Single : A 11 THR OG1 : rot -47:sc= 0.0539 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.403 2.265 -1.914 1.00 0.00 N ATOM 2 CA LYS A 1 -8.037 1.717 -1.776 1.00 0.00 C ATOM 3 C LYS A 1 -7.004 2.835 -1.802 1.00 0.00 C ATOM 4 O LYS A 1 -7.246 3.854 -2.444 1.00 0.00 O ATOM 5 CB LYS A 1 -7.733 0.653 -2.843 1.00 0.00 C ATOM 6 CG LYS A 1 -7.866 1.073 -4.316 1.00 0.00 C ATOM 7 CD LYS A 1 -7.512 -0.124 -5.216 1.00 0.00 C ATOM 8 CE LYS A 1 -7.722 0.190 -6.701 1.00 0.00 C ATOM 9 NZ LYS A 1 -6.628 1.024 -7.253 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.928 1.715 -2.623 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.894 2.208 -0.999 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.350 3.259 -2.217 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.980 1.220 -0.808 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.715 0.298 -2.684 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.397 -0.195 -2.673 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.882 1.409 -4.521 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.204 1.912 -4.529 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.473 -0.408 -5.049 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.125 -0.981 -4.937 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.786 -0.742 -7.263 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.673 0.707 -6.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.469 0.773 -8.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.890 2.028 -7.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.757 0.857 -6.710 1.00 0.00 H new ATOM 25 N THR A 2 -5.869 2.632 -1.137 1.00 0.00 N ATOM 26 CA THR A 2 -4.738 3.572 -1.064 1.00 0.00 C ATOM 27 C THR A 2 -3.470 2.857 -1.534 1.00 0.00 C ATOM 28 O THR A 2 -3.313 1.667 -1.275 1.00 0.00 O ATOM 29 CB THR A 2 -4.552 4.092 0.375 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.798 4.408 0.960 1.00 0.00 O ATOM 31 CG2 THR A 2 -3.710 5.368 0.430 1.00 0.00 C ATOM 0 H THR A 2 -5.699 1.775 -0.611 1.00 0.00 H new ATOM 0 HA THR A 2 -4.940 4.429 -1.707 1.00 0.00 H new ATOM 0 HB THR A 2 -4.048 3.289 0.913 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.657 4.734 1.873 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.609 5.693 1.466 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.722 5.170 0.014 1.00 0.00 H new ATOM 0 HG23 THR A 2 -4.198 6.151 -0.150 1.00 0.00 H new ATOM 39 N TRP A 3 -2.582 3.542 -2.259 1.00 0.00 N ATOM 40 CA TRP A 3 -1.302 2.973 -2.687 1.00 0.00 C ATOM 41 C TRP A 3 -0.237 3.175 -1.604 1.00 0.00 C ATOM 42 O TRP A 3 -0.176 4.245 -0.998 1.00 0.00 O ATOM 43 CB TRP A 3 -0.869 3.642 -3.996 1.00 0.00 C ATOM 44 CG TRP A 3 0.457 3.191 -4.529 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.581 3.940 -4.558 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.816 1.908 -5.125 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.611 3.212 -5.122 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.187 1.960 -5.514 1.00 0.00 C ATOM 49 CE3 TRP A 3 0.117 0.713 -5.392 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.824 0.893 -6.164 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.743 -0.364 -6.048 1.00 0.00 C ATOM 52 CH2 TRP A 3 2.089 -0.271 -6.444 1.00 0.00 C ATOM 0 H TRP A 3 -2.730 4.504 -2.565 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.418 1.901 -2.849 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.631 3.453 -4.752 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.834 4.720 -3.841 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.662 4.954 -4.195 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.564 3.557 -5.234 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.915 0.622 -5.088 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.864 0.965 -6.445 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.186 -1.267 -6.248 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.558 -1.094 -6.963 1.00 0.00 H new ATOM 63 N ASN A 4 0.635 2.180 -1.404 1.00 0.00 N ATOM 64 CA ASN A 4 1.758 2.249 -0.473 1.00 0.00 C ATOM 65 C ASN A 4 3.105 2.136 -1.217 1.00 0.00 C ATOM 66 O ASN A 4 3.589 1.016 -1.421 1.00 0.00 O ATOM 67 CB ASN A 4 1.592 1.175 0.613 1.00 0.00 C ATOM 68 CG ASN A 4 2.668 1.321 1.680 1.00 0.00 C ATOM 69 OD1 ASN A 4 2.967 2.410 2.142 1.00 0.00 O ATOM 70 ND2 ASN A 4 3.317 0.252 2.080 1.00 0.00 N ATOM 0 H ASN A 4 0.575 1.289 -1.896 1.00 0.00 H new ATOM 0 HA ASN A 4 1.763 3.222 0.017 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.606 1.261 1.069 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.650 0.184 0.164 1.00 0.00 H new ATOM 0 HD21 ASN A 4 4.063 0.337 2.770 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.075 -0.663 1.700 1.00 0.00 H new ATOM 77 N PRO A 5 3.742 3.264 -1.607 1.00 0.00 N ATOM 78 CA PRO A 5 5.039 3.270 -2.290 1.00 0.00 C ATOM 79 C PRO A 5 6.145 2.488 -1.565 1.00 0.00 C ATOM 80 O PRO A 5 7.024 1.939 -2.221 1.00 0.00 O ATOM 81 CB PRO A 5 5.434 4.745 -2.436 1.00 0.00 C ATOM 82 CG PRO A 5 4.113 5.501 -2.352 1.00 0.00 C ATOM 83 CD PRO A 5 3.260 4.628 -1.435 1.00 0.00 C ATOM 0 HA PRO A 5 4.934 2.760 -3.248 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.119 5.053 -1.646 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.938 4.929 -3.385 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.249 6.502 -1.941 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.655 5.619 -3.334 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.354 4.946 -0.397 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.205 4.704 -1.697 1.00 0.00 H new ATOM 91 N ALA A 6 6.086 2.405 -0.228 1.00 0.00 N ATOM 92 CA ALA A 6 7.049 1.677 0.597 1.00 0.00 C ATOM 93 C ALA A 6 7.067 0.157 0.341 1.00 0.00 C ATOM 94 O ALA A 6 8.130 -0.452 0.435 1.00 0.00 O ATOM 95 CB ALA A 6 6.741 1.980 2.068 1.00 0.00 C ATOM 0 H ALA A 6 5.350 2.853 0.317 1.00 0.00 H new ATOM 0 HA ALA A 6 8.048 2.019 0.327 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.447 1.447 2.705 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.830 3.052 2.245 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.727 1.657 2.301 1.00 0.00 H new ATOM 101 N THR A 7 5.920 -0.458 0.011 1.00 0.00 N ATOM 102 CA THR A 7 5.812 -1.903 -0.289 1.00 0.00 C ATOM 103 C THR A 7 5.395 -2.201 -1.732 1.00 0.00 C ATOM 104 O THR A 7 5.413 -3.363 -2.136 1.00 0.00 O ATOM 105 CB THR A 7 4.836 -2.620 0.662 1.00 0.00 C ATOM 106 OG1 THR A 7 3.537 -2.070 0.560 1.00 0.00 O ATOM 107 CG2 THR A 7 5.278 -2.569 2.125 1.00 0.00 C ATOM 0 H THR A 7 5.030 0.035 -0.057 1.00 0.00 H new ATOM 0 HA THR A 7 6.822 -2.286 -0.141 1.00 0.00 H new ATOM 0 HB THR A 7 4.831 -3.664 0.348 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.933 -2.541 1.172 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.549 -3.092 2.744 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.251 -3.049 2.228 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.350 -1.530 2.447 1.00 0.00 H new ATOM 115 N GLY A 8 4.990 -1.181 -2.499 1.00 0.00 N ATOM 116 CA GLY A 8 4.584 -1.305 -3.897 1.00 0.00 C ATOM 117 C GLY A 8 3.269 -2.065 -4.081 1.00 0.00 C ATOM 118 O GLY A 8 3.158 -2.866 -5.009 1.00 0.00 O ATOM 0 H GLY A 8 4.936 -0.224 -2.152 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.483 -0.309 -4.328 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.371 -1.815 -4.453 1.00 0.00 H new ATOM 122 N LYS A 9 2.293 -1.857 -3.181 1.00 0.00 N ATOM 123 CA LYS A 9 0.979 -2.526 -3.193 1.00 0.00 C ATOM 124 C LYS A 9 -0.142 -1.545 -2.827 1.00 0.00 C ATOM 125 O LYS A 9 0.113 -0.464 -2.292 1.00 0.00 O ATOM 126 CB LYS A 9 0.995 -3.749 -2.246 1.00 0.00 C ATOM 127 CG LYS A 9 1.943 -4.851 -2.752 1.00 0.00 C ATOM 128 CD LYS A 9 2.168 -5.996 -1.754 1.00 0.00 C ATOM 129 CE LYS A 9 3.581 -6.580 -1.924 1.00 0.00 C ATOM 130 NZ LYS A 9 3.812 -7.118 -3.287 1.00 0.00 N ATOM 0 H LYS A 9 2.398 -1.203 -2.405 1.00 0.00 H new ATOM 0 HA LYS A 9 0.778 -2.882 -4.203 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.304 -3.433 -1.250 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.014 -4.151 -2.155 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.541 -5.264 -3.677 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.906 -4.402 -2.996 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.038 -5.631 -0.735 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.423 -6.776 -1.911 1.00 0.00 H new ATOM 0 HE2 LYS A 9 4.319 -5.806 -1.712 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.733 -7.374 -1.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 4.738 -7.590 -3.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.065 -7.803 -3.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.795 -6.339 -3.975 1.00 0.00 H new ATOM 144 N TRP A 10 -1.384 -1.944 -3.112 1.00 0.00 N ATOM 145 CA TRP A 10 -2.599 -1.260 -2.665 1.00 0.00 C ATOM 146 C TRP A 10 -3.065 -1.801 -1.302 1.00 0.00 C ATOM 147 O TRP A 10 -2.783 -2.947 -0.954 1.00 0.00 O ATOM 148 CB TRP A 10 -3.697 -1.427 -3.731 1.00 0.00 C ATOM 149 CG TRP A 10 -3.491 -0.619 -4.981 1.00 0.00 C ATOM 150 CD1 TRP A 10 -2.926 -1.049 -6.132 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.836 0.779 -5.211 1.00 0.00 C ATOM 152 NE1 TRP A 10 -2.865 -0.005 -7.039 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.407 1.151 -6.519 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.478 1.769 -4.444 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.586 2.448 -7.026 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.671 3.072 -4.939 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.217 3.416 -6.225 1.00 0.00 C ATOM 0 H TRP A 10 -1.577 -2.773 -3.674 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.386 -0.199 -2.537 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.762 -2.480 -4.003 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.655 -1.151 -3.291 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.576 -2.054 -6.316 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.468 -0.082 -7.976 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.830 1.523 -3.453 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.243 2.699 -8.019 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.170 3.811 -4.329 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.353 4.421 -6.596 1.00 0.00 H new ATOM 168 N THR A 11 -3.794 -0.971 -0.552 1.00 0.00 N ATOM 169 CA THR A 11 -4.443 -1.301 0.723 1.00 0.00 C ATOM 170 C THR A 11 -5.917 -0.902 0.697 1.00 0.00 C ATOM 171 O THR A 11 -6.250 0.208 0.265 1.00 0.00 O ATOM 172 CB THR A 11 -3.770 -0.587 1.911 1.00 0.00 C ATOM 173 OG1 THR A 11 -3.797 0.813 1.736 1.00 0.00 O ATOM 174 CG2 THR A 11 -2.318 -1.014 2.127 1.00 0.00 C ATOM 0 H THR A 11 -3.957 -0.003 -0.829 1.00 0.00 H new ATOM 0 HA THR A 11 -4.345 -2.379 0.853 1.00 0.00 H new ATOM 0 HB THR A 11 -4.346 -0.878 2.790 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.501 1.035 0.828 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.903 -0.474 2.978 1.00 0.00 H new ATOM 0 HG22 THR A 11 -2.279 -2.086 2.323 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.735 -0.787 1.234 1.00 0.00 H new ATOM 182 N GLU A 12 -6.767 -1.767 1.258 1.00 0.00 N ATOM 183 CA GLU A 12 -8.216 -1.615 1.419 1.00 0.00 C ATOM 184 C GLU A 12 -8.613 -1.648 2.898 1.00 0.00 C ATOM 185 O GLU A 12 -8.051 -2.505 3.626 1.00 0.00 O ATOM 186 CB GLU A 12 -8.953 -2.718 0.638 1.00 0.00 C ATOM 187 CG GLU A 12 -8.947 -2.523 -0.887 1.00 0.00 C ATOM 188 CD GLU A 12 -7.660 -3.003 -1.582 1.00 0.00 C ATOM 189 OE1 GLU A 12 -7.482 -4.237 -1.686 1.00 0.00 O ATOM 190 OE2 GLU A 12 -6.892 -2.139 -2.067 1.00 0.00 O ATOM 191 OXT GLU A 12 -9.453 -0.806 3.264 1.00 0.00 O ATOM 0 H GLU A 12 -6.437 -2.654 1.638 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.505 -0.644 1.017 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.496 -3.680 0.872 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -9.986 -2.763 0.983 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.797 -3.056 -1.313 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.092 -1.465 -1.107 1.00 0.00 H new TER 198 GLU A 12