USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=1 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+ -134:sc= 0.289 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 4 GLN : amide:sc= -0.0513 K(o=-0.051,f=-1.2) USER MOD Single : A 6 ASN : amide:sc= -0.0653 K(o=-0.065,f=-0.76) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.572 0.291 -0.099 1.00 0.00 N ATOM 2 CA PHE A 1 2.403 0.183 -1.350 1.00 0.00 C ATOM 3 C PHE A 1 2.603 -1.192 -2.072 1.00 0.00 C ATOM 4 O PHE A 1 2.871 -1.230 -3.274 1.00 0.00 O ATOM 5 CB PHE A 1 3.781 0.826 -1.019 1.00 0.00 C ATOM 6 CG PHE A 1 4.662 0.190 0.086 1.00 0.00 C ATOM 7 CD1 PHE A 1 5.540 -0.857 -0.214 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.576 0.654 1.404 1.00 0.00 C ATOM 9 CE1 PHE A 1 6.308 -1.441 0.792 1.00 0.00 C ATOM 10 CE2 PHE A 1 5.344 0.070 2.409 1.00 0.00 C ATOM 11 CZ PHE A 1 6.209 -0.977 2.101 1.00 0.00 C ATOM 0 H1 PHE A 1 0.932 1.107 -0.177 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.013 -0.577 0.022 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.197 0.418 0.723 1.00 0.00 H new ATOM 0 HA PHE A 1 1.805 0.693 -2.105 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.366 0.841 -1.938 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.601 1.864 -0.739 1.00 0.00 H new ATOM 0 HD1 PHE A 1 5.623 -1.214 -1.230 1.00 0.00 H new ATOM 0 HD2 PHE A 1 3.910 1.470 1.643 1.00 0.00 H new ATOM 0 HE1 PHE A 1 6.980 -2.253 0.556 1.00 0.00 H new ATOM 0 HE2 PHE A 1 5.269 0.429 3.425 1.00 0.00 H new ATOM 0 HZ PHE A 1 6.805 -1.430 2.880 1.00 0.00 H new ATOM 21 N GLN A 2 2.478 -2.306 -1.347 1.00 0.00 N ATOM 22 CA GLN A 2 2.418 -3.681 -1.910 1.00 0.00 C ATOM 23 C GLN A 2 1.256 -3.995 -2.908 1.00 0.00 C ATOM 24 O GLN A 2 1.440 -4.814 -3.812 1.00 0.00 O ATOM 25 CB GLN A 2 2.457 -4.656 -0.695 1.00 0.00 C ATOM 26 CG GLN A 2 1.479 -4.384 0.487 1.00 0.00 C ATOM 27 CD GLN A 2 1.370 -5.533 1.499 1.00 0.00 C ATOM 28 OE1 GLN A 2 1.181 -6.697 1.163 1.00 0.00 O ATOM 29 NE2 GLN A 2 1.474 -5.261 2.777 1.00 0.00 N ATOM 0 H GLN A 2 2.413 -2.290 -0.329 1.00 0.00 H new ATOM 0 HA GLN A 2 3.277 -3.805 -2.569 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.262 -5.662 -1.067 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.472 -4.655 -0.297 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.803 -3.485 1.011 1.00 0.00 H new ATOM 0 HG3 GLN A 2 0.488 -4.178 0.082 1.00 0.00 H new ATOM 0 HE21 GLN A 2 1.631 -4.301 3.083 1.00 0.00 H new ATOM 0 HE22 GLN A 2 1.398 -6.010 3.466 1.00 0.00 H new ATOM 38 N TRP A 3 0.077 -3.366 -2.752 1.00 0.00 N ATOM 39 CA TRP A 3 -1.103 -3.615 -3.617 1.00 0.00 C ATOM 40 C TRP A 3 -2.134 -2.443 -3.743 1.00 0.00 C ATOM 41 O TRP A 3 -3.306 -2.698 -4.027 1.00 0.00 O ATOM 42 CB TRP A 3 -1.755 -4.987 -3.257 1.00 0.00 C ATOM 43 CG TRP A 3 -1.920 -5.431 -1.793 1.00 0.00 C ATOM 44 CD1 TRP A 3 -1.347 -6.605 -1.282 1.00 0.00 C ATOM 45 CD2 TRP A 3 -2.662 -4.904 -0.757 1.00 0.00 C ATOM 46 NE1 TRP A 3 -1.756 -6.867 0.038 1.00 0.00 N ATOM 47 CE2 TRP A 3 -2.576 -5.798 0.341 1.00 0.00 C ATOM 48 CE3 TRP A 3 -3.420 -3.718 -0.650 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -3.294 -5.533 1.529 1.00 0.00 C ATOM 50 CZ3 TRP A 3 -4.137 -3.485 0.521 1.00 0.00 C ATOM 51 CH2 TRP A 3 -4.075 -4.378 1.597 1.00 0.00 C ATOM 0 H TRP A 3 -0.090 -2.670 -2.025 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.713 -3.667 -4.634 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.748 -4.995 -3.706 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.172 -5.758 -3.760 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.669 -7.236 -1.838 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.506 -7.659 0.631 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.443 -3.005 -1.461 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -3.240 -6.211 2.368 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.751 -2.600 0.600 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.640 -4.170 2.494 1.00 0.00 H new ATOM 62 N GLN A 4 -1.741 -1.157 -3.649 1.00 0.00 N ATOM 63 CA GLN A 4 -2.704 -0.003 -3.657 1.00 0.00 C ATOM 64 C GLN A 4 -3.670 0.169 -4.889 1.00 0.00 C ATOM 65 O GLN A 4 -4.732 0.786 -4.771 1.00 0.00 O ATOM 66 CB GLN A 4 -1.940 1.296 -3.257 1.00 0.00 C ATOM 67 CG GLN A 4 -1.107 2.082 -4.306 1.00 0.00 C ATOM 68 CD GLN A 4 0.043 1.329 -4.975 1.00 0.00 C ATOM 69 OE1 GLN A 4 1.145 1.199 -4.458 1.00 0.00 O ATOM 70 NE2 GLN A 4 -0.205 0.803 -6.146 1.00 0.00 N ATOM 0 H GLN A 4 -0.764 -0.876 -3.566 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.452 -0.255 -2.905 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.676 1.988 -2.849 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.264 1.033 -2.443 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.784 2.431 -5.086 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -0.697 2.967 -3.820 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -1.125 0.915 -6.571 1.00 0.00 H new ATOM 0 HE22 GLN A 4 0.522 0.280 -6.635 1.00 0.00 H new ATOM 79 N ARG A 5 -3.321 -0.422 -6.045 1.00 0.00 N ATOM 80 CA ARG A 5 -4.272 -0.666 -7.167 1.00 0.00 C ATOM 81 C ARG A 5 -4.420 -2.168 -7.623 1.00 0.00 C ATOM 82 O ARG A 5 -4.819 -2.410 -8.765 1.00 0.00 O ATOM 83 CB ARG A 5 -3.865 0.326 -8.309 1.00 0.00 C ATOM 84 CG ARG A 5 -4.657 1.660 -8.371 1.00 0.00 C ATOM 85 CD ARG A 5 -6.123 1.552 -8.850 1.00 0.00 C ATOM 86 NE ARG A 5 -7.043 1.248 -7.717 1.00 0.00 N ATOM 87 CZ ARG A 5 -8.269 0.738 -7.827 1.00 0.00 C ATOM 88 NH1 ARG A 5 -8.851 0.485 -8.974 1.00 0.00 N ATOM 89 NH2 ARG A 5 -8.927 0.479 -6.734 1.00 0.00 N ATOM 0 H ARG A 5 -2.374 -0.748 -6.237 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.290 -0.469 -6.831 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.806 0.561 -8.198 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.980 -0.186 -9.265 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.651 2.110 -7.378 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.128 2.344 -9.034 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -6.423 2.487 -9.324 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -6.204 0.771 -9.606 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.704 1.448 -6.776 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.362 0.679 -9.848 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.793 0.094 -8.993 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -8.502 0.667 -5.826 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.868 0.088 -6.786 1.00 0.00 H new ATOM 103 N ASN A 6 -4.164 -3.184 -6.764 1.00 0.00 N ATOM 104 CA ASN A 6 -4.140 -4.622 -7.181 1.00 0.00 C ATOM 105 C ASN A 6 -4.672 -5.589 -6.068 1.00 0.00 C ATOM 106 O ASN A 6 -3.915 -6.388 -5.508 1.00 0.00 O ATOM 107 CB ASN A 6 -2.694 -5.005 -7.618 1.00 0.00 C ATOM 108 CG ASN A 6 -2.285 -4.547 -9.020 1.00 0.00 C ATOM 109 OD1 ASN A 6 -2.720 -5.101 -10.022 1.00 0.00 O ATOM 110 ND2 ASN A 6 -1.429 -3.563 -9.147 1.00 0.00 N ATOM 0 H ASN A 6 -3.970 -3.041 -5.773 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.821 -4.738 -8.024 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -1.992 -4.584 -6.898 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.592 -6.089 -7.565 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -1.130 -3.264 -10.075 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -1.062 -3.096 -8.318 1.00 0.00 H new ATOM 117 N ILE A 7 -5.992 -5.582 -5.802 1.00 0.00 N ATOM 118 CA ILE A 7 -6.639 -6.550 -4.846 1.00 0.00 C ATOM 119 C ILE A 7 -7.583 -7.588 -5.535 1.00 0.00 C ATOM 120 O ILE A 7 -7.722 -8.697 -5.020 1.00 0.00 O ATOM 121 CB ILE A 7 -7.341 -5.930 -3.571 1.00 0.00 C ATOM 122 CG1 ILE A 7 -7.291 -4.388 -3.362 1.00 0.00 C ATOM 123 CG2 ILE A 7 -6.895 -6.691 -2.293 1.00 0.00 C ATOM 124 CD1 ILE A 7 -5.964 -3.831 -2.831 1.00 0.00 C ATOM 0 H ILE A 7 -6.645 -4.924 -6.227 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.763 -7.075 -4.464 1.00 0.00 H new ATOM 0 HB ILE A 7 -8.400 -6.081 -3.781 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.512 -3.904 -4.313 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.085 -4.108 -2.669 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.384 -6.256 -1.421 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.174 -7.741 -2.379 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.814 -6.610 -2.180 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -6.041 -2.749 -2.723 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.744 -4.278 -1.861 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.163 -4.070 -3.531 1.00 0.00 H new ATOM 136 N ARG A 8 -8.250 -7.272 -6.663 1.00 0.00 N ATOM 137 CA ARG A 8 -9.113 -8.256 -7.380 1.00 0.00 C ATOM 138 C ARG A 8 -8.341 -9.304 -8.253 1.00 0.00 C ATOM 139 O ARG A 8 -8.864 -10.406 -8.432 1.00 0.00 O ATOM 140 CB ARG A 8 -10.266 -7.534 -8.129 1.00 0.00 C ATOM 141 CG ARG A 8 -11.238 -6.750 -7.205 1.00 0.00 C ATOM 142 CD ARG A 8 -12.481 -6.193 -7.920 1.00 0.00 C ATOM 143 NE ARG A 8 -13.290 -5.423 -6.933 1.00 0.00 N ATOM 144 CZ ARG A 8 -14.488 -4.884 -7.159 1.00 0.00 C ATOM 145 NH1 ARG A 8 -15.127 -4.988 -8.298 1.00 0.00 N ATOM 146 NH2 ARG A 8 -15.056 -4.218 -6.195 1.00 0.00 N ATOM 0 H ARG A 8 -8.214 -6.352 -7.102 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.565 -8.883 -6.611 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.836 -6.843 -8.854 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -10.836 -8.273 -8.693 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -11.562 -7.407 -6.397 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -10.696 -5.923 -6.746 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -12.185 -5.551 -8.750 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -13.072 -7.006 -8.341 1.00 0.00 H new ATOM 0 HE ARG A 8 -12.892 -5.297 -6.002 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -14.709 -5.504 -9.072 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -16.043 -4.553 -8.411 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -14.584 -4.120 -5.296 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -15.973 -3.794 -6.339 1.00 0.00 H new ATOM 160 N LYS A 9 -7.096 -9.034 -8.718 1.00 0.00 N ATOM 161 CA LYS A 9 -6.137 -10.124 -9.065 1.00 0.00 C ATOM 162 C LYS A 9 -5.575 -10.958 -7.856 1.00 0.00 C ATOM 163 O LYS A 9 -5.467 -12.181 -7.972 1.00 0.00 O ATOM 164 CB LYS A 9 -5.046 -9.657 -10.068 1.00 0.00 C ATOM 165 CG LYS A 9 -3.890 -8.752 -9.555 1.00 0.00 C ATOM 166 CD LYS A 9 -2.529 -9.141 -10.175 1.00 0.00 C ATOM 167 CE LYS A 9 -1.359 -8.313 -9.619 1.00 0.00 C ATOM 168 NZ LYS A 9 -0.071 -8.796 -10.186 1.00 0.00 N ATOM 0 H LYS A 9 -6.733 -8.092 -8.861 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.749 -10.859 -9.587 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.597 -10.549 -10.505 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.548 -9.124 -10.876 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.112 -7.712 -9.792 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.827 -8.825 -8.469 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.340 -10.198 -9.989 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.578 -9.011 -11.256 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.500 -7.260 -9.864 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.336 -8.387 -8.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.712 -8.229 -9.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.068 -9.795 -9.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.091 -8.703 -11.222 1.00 0.00 H new ATOM 182 N VAL A 10 -5.257 -10.335 -6.699 1.00 0.00 N ATOM 183 CA VAL A 10 -4.869 -11.073 -5.450 1.00 0.00 C ATOM 184 C VAL A 10 -6.174 -11.417 -4.637 1.00 0.00 C ATOM 185 O VAL A 10 -6.447 -10.847 -3.576 1.00 0.00 O ATOM 186 CB VAL A 10 -3.786 -10.260 -4.645 1.00 0.00 C ATOM 187 CG1 VAL A 10 -3.270 -11.018 -3.397 1.00 0.00 C ATOM 188 CG2 VAL A 10 -2.527 -9.861 -5.456 1.00 0.00 C ATOM 0 H VAL A 10 -5.258 -9.321 -6.592 1.00 0.00 H new ATOM 0 HA VAL A 10 -4.389 -12.023 -5.685 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.337 -9.360 -4.370 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.527 -10.409 -2.883 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -4.103 -11.219 -2.723 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.817 -11.960 -3.705 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.842 -9.306 -4.815 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.032 -10.759 -5.824 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.821 -9.237 -6.300 1.00 0.00 H new ATOM 198 N ARG A 11 -7.007 -12.333 -5.170 1.00 0.00 N ATOM 199 CA ARG A 11 -8.433 -12.462 -4.744 1.00 0.00 C ATOM 200 C ARG A 11 -8.655 -13.318 -3.456 1.00 0.00 C ATOM 201 O ARG A 11 -9.370 -12.920 -2.541 1.00 0.00 O ATOM 202 CB ARG A 11 -9.251 -12.962 -5.973 1.00 0.00 C ATOM 203 CG ARG A 11 -10.771 -12.649 -5.991 1.00 0.00 C ATOM 204 CD ARG A 11 -11.648 -13.575 -5.124 1.00 0.00 C ATOM 205 NE ARG A 11 -13.086 -13.236 -5.317 1.00 0.00 N ATOM 206 CZ ARG A 11 -14.113 -13.900 -4.787 1.00 0.00 C ATOM 207 NH1 ARG A 11 -13.977 -14.954 -4.020 1.00 0.00 N ATOM 208 NH2 ARG A 11 -15.318 -13.481 -5.045 1.00 0.00 N ATOM 0 H ARG A 11 -6.728 -12.996 -5.893 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.793 -11.482 -4.432 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.807 -12.532 -6.871 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.128 -14.043 -6.043 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -10.917 -11.622 -5.657 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -11.123 -12.703 -7.021 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.471 -14.616 -5.394 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.378 -13.468 -4.073 1.00 0.00 H new ATOM 0 HE ARG A 11 -13.302 -12.430 -5.903 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -13.046 -15.308 -3.800 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -14.802 -15.420 -3.643 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -15.457 -12.664 -5.639 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -16.123 -13.970 -4.653 1.00 0.00 H new