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+ -140:sc= 0.263 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=0.6) USER MOD Single : A 4 GLN : amide:sc= -0.0212 K(o=-0.021,f=-0.57) USER MOD Single : A 6 ASN : amide:sc= 0 K(o=0,f=-0.89) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.398 0.802 -0.176 1.00 0.00 N ATOM 2 CA PHE A 1 2.323 0.543 -1.337 1.00 0.00 C ATOM 3 C PHE A 1 2.565 -0.909 -1.876 1.00 0.00 C ATOM 4 O PHE A 1 2.935 -1.086 -3.037 1.00 0.00 O ATOM 5 CB PHE A 1 3.677 1.230 -0.990 1.00 0.00 C ATOM 6 CG PHE A 1 4.424 0.814 0.303 1.00 0.00 C ATOM 7 CD1 PHE A 1 5.218 -0.338 0.338 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.285 1.585 1.463 1.00 0.00 C ATOM 9 CE1 PHE A 1 5.848 -0.720 1.521 1.00 0.00 C ATOM 10 CE2 PHE A 1 4.918 1.203 2.643 1.00 0.00 C ATOM 11 CZ PHE A 1 5.698 0.050 2.672 1.00 0.00 C ATOM 0 H1 PHE A 1 0.847 1.665 -0.357 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.751 -0.004 -0.061 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.957 0.924 0.693 1.00 0.00 H new ATOM 0 HA PHE A 1 1.784 0.955 -2.190 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.354 1.064 -1.828 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.496 2.303 -0.934 1.00 0.00 H new ATOM 0 HD1 PHE A 1 5.343 -0.933 -0.555 1.00 0.00 H new ATOM 0 HD2 PHE A 1 3.683 2.482 1.443 1.00 0.00 H new ATOM 0 HE1 PHE A 1 6.453 -1.614 1.545 1.00 0.00 H new ATOM 0 HE2 PHE A 1 4.804 1.801 3.535 1.00 0.00 H new ATOM 0 HZ PHE A 1 6.187 -0.248 3.588 1.00 0.00 H new ATOM 21 N GLN A 2 2.360 -1.931 -1.043 1.00 0.00 N ATOM 22 CA GLN A 2 2.351 -3.366 -1.438 1.00 0.00 C ATOM 23 C GLN A 2 1.266 -3.809 -2.472 1.00 0.00 C ATOM 24 O GLN A 2 1.523 -4.727 -3.255 1.00 0.00 O ATOM 25 CB GLN A 2 2.325 -4.199 -0.117 1.00 0.00 C ATOM 26 CG GLN A 2 1.350 -3.752 1.016 1.00 0.00 C ATOM 27 CD GLN A 2 1.242 -4.677 2.232 1.00 0.00 C ATOM 28 OE1 GLN A 2 0.239 -5.341 2.466 1.00 0.00 O ATOM 29 NE2 GLN A 2 2.243 -4.729 3.078 1.00 0.00 N ATOM 0 H GLN A 2 2.190 -1.794 -0.047 1.00 0.00 H new ATOM 0 HA GLN A 2 3.256 -3.555 -2.015 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.083 -5.229 -0.378 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.334 -4.203 0.294 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.661 -2.767 1.364 1.00 0.00 H new ATOM 0 HG3 GLN A 2 0.355 -3.639 0.585 1.00 0.00 H new ATOM 0 HE21 GLN A 2 3.088 -4.184 2.903 1.00 0.00 H new ATOM 0 HE22 GLN A 2 2.177 -5.314 3.911 1.00 0.00 H new ATOM 38 N TRP A 3 0.076 -3.181 -2.488 1.00 0.00 N ATOM 39 CA TRP A 3 -1.022 -3.538 -3.426 1.00 0.00 C ATOM 40 C TRP A 3 -2.055 -2.405 -3.749 1.00 0.00 C ATOM 41 O TRP A 3 -3.201 -2.710 -4.088 1.00 0.00 O ATOM 42 CB TRP A 3 -1.689 -4.884 -3.000 1.00 0.00 C ATOM 43 CG TRP A 3 -1.951 -5.200 -1.518 1.00 0.00 C ATOM 44 CD1 TRP A 3 -1.389 -6.303 -0.856 1.00 0.00 C ATOM 45 CD2 TRP A 3 -2.754 -4.580 -0.581 1.00 0.00 C ATOM 46 NE1 TRP A 3 -1.862 -6.431 0.461 1.00 0.00 N ATOM 47 CE2 TRP A 3 -2.710 -5.349 0.609 1.00 0.00 C ATOM 48 CE3 TRP A 3 -3.528 -3.400 -0.637 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -3.478 -4.964 1.731 1.00 0.00 C ATOM 50 CZ3 TRP A 3 -4.297 -3.051 0.470 1.00 0.00 C ATOM 51 CH2 TRP A 3 -4.269 -3.817 1.641 1.00 0.00 C ATOM 0 H TRP A 3 -0.158 -2.414 -1.857 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.539 -3.678 -4.393 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.648 -4.942 -3.514 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.067 -5.688 -3.393 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.675 -6.976 -1.307 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.634 -7.152 1.146 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.523 -2.780 -1.521 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -3.454 -5.546 2.641 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.926 -2.174 0.424 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.868 -3.516 2.488 1.00 0.00 H new ATOM 62 N GLN A 4 -1.682 -1.109 -3.760 1.00 0.00 N ATOM 63 CA GLN A 4 -2.657 0.020 -3.934 1.00 0.00 C ATOM 64 C GLN A 4 -3.546 0.067 -5.231 1.00 0.00 C ATOM 65 O GLN A 4 -4.580 0.739 -5.239 1.00 0.00 O ATOM 66 CB GLN A 4 -1.946 1.371 -3.613 1.00 0.00 C ATOM 67 CG GLN A 4 -1.088 2.083 -4.693 1.00 0.00 C ATOM 68 CD GLN A 4 0.155 1.339 -5.180 1.00 0.00 C ATOM 69 OE1 GLN A 4 1.236 1.408 -4.610 1.00 0.00 O ATOM 70 NE2 GLN A 4 0.021 0.602 -6.252 1.00 0.00 N ATOM 0 H GLN A 4 -0.715 -0.804 -3.651 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.440 -0.189 -3.205 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.717 2.074 -3.299 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.301 1.199 -2.751 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.724 2.284 -5.555 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -0.774 3.048 -4.296 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -0.882 0.547 -6.724 1.00 0.00 H new ATOM 0 HE22 GLN A 4 0.819 0.082 -6.616 1.00 0.00 H new ATOM 79 N ARG A 5 -3.171 -0.668 -6.293 1.00 0.00 N ATOM 80 CA ARG A 5 -4.073 -0.978 -7.438 1.00 0.00 C ATOM 81 C ARG A 5 -4.260 -2.517 -7.757 1.00 0.00 C ATOM 82 O ARG A 5 -4.628 -2.853 -8.890 1.00 0.00 O ATOM 83 CB ARG A 5 -3.547 -0.145 -8.657 1.00 0.00 C ATOM 84 CG ARG A 5 -4.526 0.909 -9.242 1.00 0.00 C ATOM 85 CD ARG A 5 -5.968 0.490 -9.618 1.00 0.00 C ATOM 86 NE ARG A 5 -5.992 -0.780 -10.397 1.00 0.00 N ATOM 87 CZ ARG A 5 -6.896 -1.133 -11.307 1.00 0.00 C ATOM 88 NH1 ARG A 5 -7.887 -0.366 -11.688 1.00 0.00 N ATOM 89 NH2 ARG A 5 -6.784 -2.311 -11.846 1.00 0.00 N ATOM 0 H ARG A 5 -2.238 -1.067 -6.390 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.091 -0.690 -7.177 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.634 0.367 -8.353 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.274 -0.838 -9.453 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.601 1.721 -8.519 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.063 1.322 -10.138 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -6.560 0.370 -8.710 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -6.436 1.283 -10.202 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.240 -1.445 -10.214 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.999 0.563 -11.281 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.547 -0.697 -12.392 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.022 -2.929 -11.567 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.458 -2.617 -12.548 1.00 0.00 H new ATOM 103 N ASN A 6 -4.044 -3.452 -6.801 1.00 0.00 N ATOM 104 CA ASN A 6 -3.988 -4.922 -7.082 1.00 0.00 C ATOM 105 C ASN A 6 -4.585 -5.780 -5.911 1.00 0.00 C ATOM 106 O ASN A 6 -3.843 -6.421 -5.162 1.00 0.00 O ATOM 107 CB ASN A 6 -2.510 -5.327 -7.385 1.00 0.00 C ATOM 108 CG ASN A 6 -1.987 -4.975 -8.783 1.00 0.00 C ATOM 109 OD1 ASN A 6 -2.575 -5.324 -9.803 1.00 0.00 O ATOM 110 ND2 ASN A 6 -0.855 -4.325 -8.892 1.00 0.00 N ATOM 0 H ASN A 6 -3.904 -3.219 -5.818 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.610 -5.129 -7.953 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -1.865 -4.849 -6.647 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.413 -6.403 -7.244 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.474 -4.116 -9.815 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.355 -4.028 -8.054 1.00 0.00 H new ATOM 117 N ILE A 7 -5.926 -5.852 -5.785 1.00 0.00 N ATOM 118 CA ILE A 7 -6.607 -6.709 -4.745 1.00 0.00 C ATOM 119 C ILE A 7 -7.581 -7.750 -5.381 1.00 0.00 C ATOM 120 O ILE A 7 -7.514 -8.933 -5.055 1.00 0.00 O ATOM 121 CB ILE A 7 -7.302 -5.973 -3.529 1.00 0.00 C ATOM 122 CG1 ILE A 7 -7.232 -4.421 -3.461 1.00 0.00 C ATOM 123 CG2 ILE A 7 -6.884 -6.627 -2.184 1.00 0.00 C ATOM 124 CD1 ILE A 7 -5.905 -3.837 -2.964 1.00 0.00 C ATOM 0 H ILE A 7 -6.573 -5.335 -6.380 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.757 -7.217 -4.290 1.00 0.00 H new ATOM 0 HB ILE A 7 -8.362 -6.130 -3.728 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.433 -4.023 -4.455 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.030 -4.068 -2.808 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.372 -6.107 -1.360 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.184 -7.675 -2.180 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.802 -6.558 -2.067 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.967 -2.749 -2.956 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.705 -4.196 -1.955 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.099 -4.150 -3.627 1.00 0.00 H new ATOM 136 N ARG A 8 -8.495 -7.337 -6.280 1.00 0.00 N ATOM 137 CA ARG A 8 -9.422 -8.279 -6.981 1.00 0.00 C ATOM 138 C ARG A 8 -8.732 -9.233 -8.025 1.00 0.00 C ATOM 139 O ARG A 8 -9.245 -10.328 -8.281 1.00 0.00 O ATOM 140 CB ARG A 8 -10.584 -7.464 -7.614 1.00 0.00 C ATOM 141 CG ARG A 8 -11.459 -6.623 -6.636 1.00 0.00 C ATOM 142 CD ARG A 8 -12.325 -5.535 -7.303 1.00 0.00 C ATOM 143 NE ARG A 8 -13.570 -6.096 -7.899 1.00 0.00 N ATOM 144 CZ ARG A 8 -14.434 -5.415 -8.656 1.00 0.00 C ATOM 145 NH1 ARG A 8 -14.241 -4.179 -9.048 1.00 0.00 N ATOM 146 NH2 ARG A 8 -15.530 -6.009 -9.029 1.00 0.00 N ATOM 0 H ARG A 8 -8.620 -6.360 -6.545 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.810 -8.964 -6.228 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -10.161 -6.790 -8.359 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -11.237 -8.157 -8.145 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -12.113 -7.299 -6.086 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -10.805 -6.147 -5.905 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -12.587 -4.777 -6.564 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -11.745 -5.036 -8.079 1.00 0.00 H new ATOM 0 HE ARG A 8 -13.779 -7.077 -7.714 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -13.392 -3.684 -8.775 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -14.940 -3.712 -9.626 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -15.711 -6.971 -8.743 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -16.208 -5.513 -9.608 1.00 0.00 H new ATOM 160 N LYS A 9 -7.570 -8.836 -8.588 1.00 0.00 N ATOM 161 CA LYS A 9 -6.599 -9.773 -9.215 1.00 0.00 C ATOM 162 C LYS A 9 -5.737 -10.648 -8.231 1.00 0.00 C ATOM 163 O LYS A 9 -5.500 -11.820 -8.530 1.00 0.00 O ATOM 164 CB LYS A 9 -5.759 -8.991 -10.269 1.00 0.00 C ATOM 165 CG LYS A 9 -4.637 -8.036 -9.757 1.00 0.00 C ATOM 166 CD LYS A 9 -3.200 -8.577 -9.942 1.00 0.00 C ATOM 167 CE LYS A 9 -2.665 -8.426 -11.379 1.00 0.00 C ATOM 168 NZ LYS A 9 -1.295 -9.000 -11.477 1.00 0.00 N ATOM 0 H LYS A 9 -7.275 -7.860 -8.623 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.183 -10.547 -9.713 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.297 -9.721 -10.934 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.448 -8.401 -10.873 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.723 -7.083 -10.279 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.803 -7.836 -8.698 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.533 -8.053 -9.258 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.179 -9.631 -9.664 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.331 -8.932 -12.078 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.648 -7.373 -11.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.943 -8.893 -12.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.661 -8.499 -10.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.323 -10.009 -11.228 1.00 0.00 H new ATOM 182 N VAL A 10 -5.276 -10.114 -7.075 1.00 0.00 N ATOM 183 CA VAL A 10 -4.547 -10.910 -6.031 1.00 0.00 C ATOM 184 C VAL A 10 -5.617 -11.531 -5.067 1.00 0.00 C ATOM 185 O VAL A 10 -5.887 -11.021 -3.977 1.00 0.00 O ATOM 186 CB VAL A 10 -3.455 -10.032 -5.315 1.00 0.00 C ATOM 187 CG1 VAL A 10 -2.657 -10.812 -4.241 1.00 0.00 C ATOM 188 CG2 VAL A 10 -2.405 -9.418 -6.271 1.00 0.00 C ATOM 0 H VAL A 10 -5.392 -9.130 -6.831 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.985 -11.731 -6.475 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.051 -9.239 -4.863 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.920 -10.151 -3.784 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -3.340 -11.178 -3.475 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.148 -11.656 -4.707 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.690 -8.829 -5.696 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.879 -10.216 -6.795 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.905 -8.776 -6.996 1.00 0.00 H new ATOM 198 N ARG A 11 -6.264 -12.617 -5.522 1.00 0.00 N ATOM 199 CA ARG A 11 -7.619 -13.010 -5.032 1.00 0.00 C ATOM 200 C ARG A 11 -7.769 -13.426 -3.530 1.00 0.00 C ATOM 201 O ARG A 11 -8.733 -13.059 -2.865 1.00 0.00 O ATOM 202 CB ARG A 11 -8.133 -14.134 -5.983 1.00 0.00 C ATOM 203 CG ARG A 11 -9.668 -14.237 -6.157 1.00 0.00 C ATOM 204 CD ARG A 11 -10.242 -13.085 -7.005 1.00 0.00 C ATOM 205 NE ARG A 11 -11.598 -13.427 -7.512 1.00 0.00 N ATOM 206 CZ ARG A 11 -12.162 -12.892 -8.596 1.00 0.00 C ATOM 207 NH1 ARG A 11 -11.641 -11.891 -9.270 1.00 0.00 N ATOM 208 NH2 ARG A 11 -13.292 -13.390 -9.009 1.00 0.00 N ATOM 0 H ARG A 11 -5.880 -13.245 -6.228 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.223 -12.103 -5.059 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.687 -13.981 -6.966 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.766 -15.091 -5.612 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -9.914 -15.189 -6.628 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.143 -14.234 -5.176 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.292 -12.176 -6.406 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -9.577 -12.878 -7.843 1.00 0.00 H new ATOM 0 HE ARG A 11 -12.136 -14.121 -6.993 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.757 -11.480 -8.971 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -12.121 -11.525 -10.092 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -13.721 -14.167 -8.507 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -13.748 -13.003 -9.835 1.00 0.00 H new