USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 113 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 PHE N :NH3+ -131:sc= 0.327 (180deg=0) USER MOD Single : A 2 GLN :FLIP amide:sc= 0.74 F(o=0,f=0.74) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 ASN : amide:sc= -0.0566 X(o=-0.057,f=-0.1) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.765 0.398 -0.516 1.00 0.00 N ATOM 2 CA PHE A 1 2.542 0.201 -1.792 1.00 0.00 C ATOM 3 C PHE A 1 2.575 -1.173 -2.548 1.00 0.00 C ATOM 4 O PHE A 1 2.668 -1.190 -3.777 1.00 0.00 O ATOM 5 CB PHE A 1 3.989 0.700 -1.504 1.00 0.00 C ATOM 6 CG PHE A 1 4.787 0.097 -0.319 1.00 0.00 C ATOM 7 CD1 PHE A 1 5.456 -1.126 -0.443 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.827 0.775 0.907 1.00 0.00 C ATOM 9 CE1 PHE A 1 6.137 -1.669 0.645 1.00 0.00 C ATOM 10 CE2 PHE A 1 5.513 0.234 1.991 1.00 0.00 C ATOM 11 CZ PHE A 1 6.165 -0.989 1.860 1.00 0.00 C ATOM 0 H1 PHE A 1 1.185 1.258 -0.592 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.147 -0.423 -0.356 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.426 0.495 0.281 1.00 0.00 H new ATOM 0 HA PHE A 1 1.964 0.766 -2.523 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.576 0.538 -2.408 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.937 1.777 -1.347 1.00 0.00 H new ATOM 0 HD1 PHE A 1 5.444 -1.652 -1.386 1.00 0.00 H new ATOM 0 HD2 PHE A 1 4.322 1.724 1.012 1.00 0.00 H new ATOM 0 HE1 PHE A 1 6.643 -2.618 0.546 1.00 0.00 H new ATOM 0 HE2 PHE A 1 5.539 0.763 2.932 1.00 0.00 H new ATOM 0 HZ PHE A 1 6.693 -1.411 2.702 1.00 0.00 H new ATOM 21 N GLN A 2 2.516 -2.303 -1.834 1.00 0.00 N ATOM 22 CA GLN A 2 2.459 -3.675 -2.411 1.00 0.00 C ATOM 23 C GLN A 2 1.199 -4.044 -3.258 1.00 0.00 C ATOM 24 O GLN A 2 1.321 -4.799 -4.227 1.00 0.00 O ATOM 25 CB GLN A 2 2.734 -4.674 -1.248 1.00 0.00 C ATOM 26 CG GLN A 2 1.946 -4.483 0.083 1.00 0.00 C ATOM 27 CD GLN A 2 2.136 -5.599 1.114 1.00 0.00 C ATOM 28 OE1 GLN A 2 3.184 -5.557 1.903 1.00 0.00 O flip ATOM 29 NE2 GLN A 2 1.341 -6.523 1.233 1.00 0.00 N flip ATOM 0 H GLN A 2 2.506 -2.302 -0.814 1.00 0.00 H new ATOM 0 HA GLN A 2 3.229 -3.732 -3.181 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.529 -5.679 -1.616 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.798 -4.631 -1.015 1.00 0.00 H new ATOM 0 HG2 GLN A 2 2.248 -3.538 0.534 1.00 0.00 H new ATOM 0 HG3 GLN A 2 0.884 -4.401 -0.150 1.00 0.00 H new ATOM 0 HE21 GLN A 2 0.521 -6.571 0.628 1.00 0.00 H new ATOM 0 HE22 GLN A 2 1.499 -7.244 1.937 1.00 0.00 H new ATOM 38 N TRP A 3 0.009 -3.531 -2.910 1.00 0.00 N ATOM 39 CA TRP A 3 -1.246 -3.784 -3.674 1.00 0.00 C ATOM 40 C TRP A 3 -2.316 -2.643 -3.706 1.00 0.00 C ATOM 41 O TRP A 3 -3.440 -2.888 -4.142 1.00 0.00 O ATOM 42 CB TRP A 3 -1.842 -5.174 -3.305 1.00 0.00 C ATOM 43 CG TRP A 3 -1.915 -5.610 -1.835 1.00 0.00 C ATOM 44 CD1 TRP A 3 -1.210 -6.708 -1.325 1.00 0.00 C ATOM 45 CD2 TRP A 3 -2.575 -5.064 -0.757 1.00 0.00 C ATOM 46 NE1 TRP A 3 -1.462 -6.915 0.043 1.00 0.00 N ATOM 47 CE2 TRP A 3 -2.312 -5.877 0.374 1.00 0.00 C ATOM 48 CE3 TRP A 3 -3.334 -3.882 -0.622 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -2.852 -5.532 1.633 1.00 0.00 C ATOM 50 CZ3 TRP A 3 -3.856 -3.560 0.625 1.00 0.00 C ATOM 51 CH2 TRP A 3 -3.624 -4.374 1.738 1.00 0.00 C ATOM 0 H TRP A 3 -0.122 -2.930 -2.096 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.925 -3.793 -4.716 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.856 -5.209 -3.705 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.263 -5.928 -3.839 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.549 -7.325 -1.915 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.103 -7.655 0.647 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.506 -3.239 -1.473 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -2.671 -6.153 2.498 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.451 -2.666 0.736 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.049 -4.103 2.693 1.00 0.00 H new ATOM 62 N GLN A 4 -1.983 -1.397 -3.337 1.00 0.00 N ATOM 63 CA GLN A 4 -2.854 -0.184 -3.447 1.00 0.00 C ATOM 64 C GLN A 4 -3.849 -0.035 -4.649 1.00 0.00 C ATOM 65 O GLN A 4 -4.993 0.376 -4.442 1.00 0.00 O ATOM 66 CB GLN A 4 -1.932 1.063 -3.306 1.00 0.00 C ATOM 67 CG GLN A 4 -0.677 1.114 -4.233 1.00 0.00 C ATOM 68 CD GLN A 4 -0.298 2.489 -4.767 1.00 0.00 C ATOM 69 OE1 GLN A 4 0.218 3.352 -4.068 1.00 0.00 O ATOM 70 NE2 GLN A 4 -0.521 2.711 -6.038 1.00 0.00 N ATOM 0 H GLN A 4 -1.069 -1.183 -2.937 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.576 -0.299 -2.639 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.532 1.953 -3.496 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.594 1.121 -2.271 1.00 0.00 H new ATOM 0 HG2 GLN A 4 0.174 0.713 -3.682 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -0.849 0.451 -5.081 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -0.951 1.988 -6.614 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -0.265 3.607 -6.452 1.00 0.00 H new ATOM 79 N ARG A 5 -3.436 -0.402 -5.875 1.00 0.00 N ATOM 80 CA ARG A 5 -4.380 -0.611 -7.011 1.00 0.00 C ATOM 81 C ARG A 5 -4.220 -2.052 -7.638 1.00 0.00 C ATOM 82 O ARG A 5 -4.048 -2.194 -8.853 1.00 0.00 O ATOM 83 CB ARG A 5 -4.175 0.591 -7.992 1.00 0.00 C ATOM 84 CG ARG A 5 -5.427 1.201 -8.689 1.00 0.00 C ATOM 85 CD ARG A 5 -6.542 0.300 -9.270 1.00 0.00 C ATOM 86 NE ARG A 5 -5.989 -0.729 -10.187 1.00 0.00 N ATOM 87 CZ ARG A 5 -6.697 -1.603 -10.893 1.00 0.00 C ATOM 88 NH1 ARG A 5 -7.981 -1.480 -11.122 1.00 0.00 N ATOM 89 NH2 ARG A 5 -6.072 -2.635 -11.381 1.00 0.00 N ATOM 0 H ARG A 5 -2.458 -0.562 -6.114 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.423 -0.606 -6.695 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.681 1.390 -7.439 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.485 0.269 -8.772 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.900 1.866 -7.967 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.064 1.824 -9.506 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -7.078 -0.187 -8.456 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -7.266 0.915 -9.805 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.974 -0.768 -10.283 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.491 -0.679 -10.750 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.471 -2.185 -11.672 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.072 -2.751 -11.216 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.582 -3.328 -11.929 1.00 0.00 H new ATOM 103 N ASN A 6 -4.291 -3.128 -6.819 1.00 0.00 N ATOM 104 CA ASN A 6 -4.103 -4.549 -7.270 1.00 0.00 C ATOM 105 C ASN A 6 -4.681 -5.631 -6.274 1.00 0.00 C ATOM 106 O ASN A 6 -4.065 -6.681 -6.065 1.00 0.00 O ATOM 107 CB ASN A 6 -2.591 -4.811 -7.596 1.00 0.00 C ATOM 108 CG ASN A 6 -2.188 -4.578 -9.057 1.00 0.00 C ATOM 109 OD1 ASN A 6 -2.828 -5.057 -9.987 1.00 0.00 O ATOM 110 ND2 ASN A 6 -1.110 -3.879 -9.317 1.00 0.00 N ATOM 0 H ASN A 6 -4.481 -3.046 -5.820 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.696 -4.667 -8.177 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -1.982 -4.167 -6.961 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.352 -5.840 -7.330 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.813 -3.739 -10.283 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.568 -3.475 -8.553 1.00 0.00 H new ATOM 117 N ILE A 7 -5.903 -5.459 -5.726 1.00 0.00 N ATOM 118 CA ILE A 7 -6.578 -6.507 -4.874 1.00 0.00 C ATOM 119 C ILE A 7 -7.553 -7.451 -5.655 1.00 0.00 C ATOM 120 O ILE A 7 -7.841 -8.542 -5.163 1.00 0.00 O ATOM 121 CB ILE A 7 -7.244 -6.009 -3.527 1.00 0.00 C ATOM 122 CG1 ILE A 7 -7.253 -4.483 -3.222 1.00 0.00 C ATOM 123 CG2 ILE A 7 -6.720 -6.836 -2.318 1.00 0.00 C ATOM 124 CD1 ILE A 7 -5.970 -3.927 -2.588 1.00 0.00 C ATOM 0 H ILE A 7 -6.456 -4.611 -5.848 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.713 -7.095 -4.566 1.00 0.00 H new ATOM 0 HB ILE A 7 -8.304 -6.198 -3.699 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.440 -3.946 -4.152 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.089 -4.268 -2.556 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.190 -6.478 -1.402 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -6.964 -7.888 -2.464 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.639 -6.722 -2.240 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -6.083 -2.856 -2.417 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.787 -4.429 -1.638 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.128 -4.101 -3.258 1.00 0.00 H new ATOM 136 N ARG A 8 -8.059 -7.094 -6.852 1.00 0.00 N ATOM 137 CA ARG A 8 -8.843 -8.046 -7.694 1.00 0.00 C ATOM 138 C ARG A 8 -8.007 -9.144 -8.440 1.00 0.00 C ATOM 139 O ARG A 8 -8.565 -10.192 -8.773 1.00 0.00 O ATOM 140 CB ARG A 8 -9.819 -7.303 -8.635 1.00 0.00 C ATOM 141 CG ARG A 8 -10.943 -6.558 -7.879 1.00 0.00 C ATOM 142 CD ARG A 8 -12.098 -6.082 -8.774 1.00 0.00 C ATOM 143 NE ARG A 8 -13.199 -5.609 -7.889 1.00 0.00 N ATOM 144 CZ ARG A 8 -14.255 -6.327 -7.496 1.00 0.00 C ATOM 145 NH1 ARG A 8 -14.502 -7.545 -7.911 1.00 0.00 N ATOM 146 NH2 ARG A 8 -15.080 -5.793 -6.643 1.00 0.00 N ATOM 0 H ARG A 8 -7.946 -6.167 -7.262 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.430 -8.621 -6.978 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.259 -6.588 -9.238 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -10.266 -8.020 -9.324 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -11.344 -7.215 -7.107 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -10.513 -5.695 -7.371 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -11.765 -5.279 -9.431 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -12.445 -6.894 -9.413 1.00 0.00 H new ATOM 0 HE ARG A 8 -13.141 -4.648 -7.552 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -13.870 -7.997 -8.572 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -15.326 -8.042 -7.573 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -14.912 -4.850 -6.293 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -15.895 -6.317 -6.325 1.00 0.00 H new ATOM 160 N LYS A 9 -6.686 -8.961 -8.649 1.00 0.00 N ATOM 161 CA LYS A 9 -5.751 -10.106 -8.828 1.00 0.00 C ATOM 162 C LYS A 9 -5.496 -10.976 -7.545 1.00 0.00 C ATOM 163 O LYS A 9 -5.518 -12.205 -7.645 1.00 0.00 O ATOM 164 CB LYS A 9 -4.445 -9.674 -9.552 1.00 0.00 C ATOM 165 CG LYS A 9 -3.554 -8.597 -8.876 1.00 0.00 C ATOM 166 CD LYS A 9 -2.104 -8.554 -9.407 1.00 0.00 C ATOM 167 CE LYS A 9 -1.197 -9.643 -8.795 1.00 0.00 C ATOM 168 NZ LYS A 9 0.179 -9.532 -9.349 1.00 0.00 N ATOM 0 H LYS A 9 -6.241 -8.045 -8.699 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.276 -10.797 -9.488 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.836 -10.566 -9.700 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.718 -9.307 -10.541 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.012 -7.619 -9.021 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.531 -8.782 -7.802 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.118 -8.669 -10.491 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.676 -7.574 -9.196 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.170 -9.538 -7.710 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.605 -10.631 -9.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.782 -10.269 -8.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.148 -9.654 -10.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.570 -8.595 -9.122 1.00 0.00 H new ATOM 182 N VAL A 10 -5.293 -10.376 -6.351 1.00 0.00 N ATOM 183 CA VAL A 10 -5.179 -11.138 -5.062 1.00 0.00 C ATOM 184 C VAL A 10 -6.613 -11.312 -4.436 1.00 0.00 C ATOM 185 O VAL A 10 -6.962 -10.684 -3.433 1.00 0.00 O ATOM 186 CB VAL A 10 -4.121 -10.466 -4.109 1.00 0.00 C ATOM 187 CG1 VAL A 10 -3.891 -11.270 -2.805 1.00 0.00 C ATOM 188 CG2 VAL A 10 -2.721 -10.255 -4.738 1.00 0.00 C ATOM 0 H VAL A 10 -5.203 -9.366 -6.241 1.00 0.00 H new ATOM 0 HA VAL A 10 -4.795 -12.143 -5.238 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.576 -9.497 -3.906 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.152 -10.759 -2.188 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -4.829 -11.350 -2.256 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.529 -12.268 -3.052 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.061 -9.787 -4.008 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.307 -11.218 -5.036 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.809 -9.611 -5.613 1.00 0.00 H new ATOM 198 N ARG A 11 -7.450 -12.171 -5.051 1.00 0.00 N ATOM 199 CA ARG A 11 -8.900 -12.286 -4.700 1.00 0.00 C ATOM 200 C ARG A 11 -9.231 -12.959 -3.324 1.00 0.00 C ATOM 201 O ARG A 11 -10.108 -12.507 -2.595 1.00 0.00 O ATOM 202 CB ARG A 11 -9.651 -12.974 -5.887 1.00 0.00 C ATOM 203 CG ARG A 11 -10.489 -11.996 -6.746 1.00 0.00 C ATOM 204 CD ARG A 11 -10.942 -12.532 -8.120 1.00 0.00 C ATOM 205 NE ARG A 11 -12.039 -13.542 -8.020 1.00 0.00 N ATOM 206 CZ ARG A 11 -11.913 -14.859 -8.198 1.00 0.00 C ATOM 207 NH1 ARG A 11 -10.770 -15.458 -8.420 1.00 0.00 N ATOM 208 NH2 ARG A 11 -12.987 -15.592 -8.146 1.00 0.00 N ATOM 0 H ARG A 11 -7.156 -12.802 -5.797 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.257 -11.267 -4.552 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.922 -13.472 -6.527 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -10.307 -13.748 -5.490 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -11.374 -11.710 -6.178 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -9.905 -11.089 -6.905 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.278 -11.698 -8.736 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.088 -12.980 -8.628 1.00 0.00 H new ATOM 0 HE ARG A 11 -12.970 -13.193 -7.795 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.909 -14.913 -8.465 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -10.741 -16.470 -8.548 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -13.893 -15.157 -7.973 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.922 -16.601 -8.278 1.00 0.00 H new