USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 114 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 1 HIS : no HE2:sc= -1.06 K(o=-1.7,f=-2.9!) USER MOD Set 1.2: A 5 GLN : amide:sc= -0.622 X(o=-1.7,f=-2.1) USER MOD Single : A 1 HIS N :NH3+ 174:sc= -0.136 (180deg=-0.192) USER MOD Single : A 4 LYS NZ :NH3+ -165:sc= -3.18! (180deg=-3.28!) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -12.151 1.418 -0.647 1.00 0.00 N ATOM 2 CA HIS A 1 -11.110 1.292 -1.701 1.00 0.00 C ATOM 3 C HIS A 1 -9.986 0.355 -1.257 1.00 0.00 C ATOM 4 O HIS A 1 -9.550 0.404 -0.108 1.00 0.00 O ATOM 5 CB HIS A 1 -10.549 2.685 -2.000 1.00 0.00 C ATOM 6 CG HIS A 1 -9.954 3.357 -0.803 1.00 0.00 C ATOM 7 ND1 HIS A 1 -10.677 3.647 0.336 1.00 0.00 N ATOM 8 CD2 HIS A 1 -8.695 3.797 -0.569 1.00 0.00 C ATOM 9 CE1 HIS A 1 -9.889 4.236 1.218 1.00 0.00 C ATOM 10 NE2 HIS A 1 -8.682 4.338 0.694 1.00 0.00 N ATOM 0 H1 HIS A 1 -12.848 2.136 -0.931 1.00 0.00 H new ATOM 0 H2 HIS A 1 -12.629 0.503 -0.520 1.00 0.00 H new ATOM 0 H3 HIS A 1 -11.706 1.704 0.248 1.00 0.00 H new ATOM 0 HA HIS A 1 -11.558 0.866 -2.599 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -9.788 2.603 -2.777 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -11.346 3.311 -2.400 1.00 0.00 H new ATOM 0 HD1 HIS A 1 -11.666 3.439 0.475 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -7.858 3.734 -1.248 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -10.183 4.576 2.200 1.00 0.00 H new ATOM 21 N PRO A 2 -9.504 -0.516 -2.163 1.00 0.00 N ATOM 22 CA PRO A 2 -8.439 -1.472 -1.874 1.00 0.00 C ATOM 23 C PRO A 2 -7.281 -0.857 -1.120 1.00 0.00 C ATOM 24 O PRO A 2 -7.151 0.362 -1.014 1.00 0.00 O ATOM 25 CB PRO A 2 -7.972 -1.933 -3.264 1.00 0.00 C ATOM 26 CG PRO A 2 -8.665 -1.028 -4.219 1.00 0.00 C ATOM 27 CD PRO A 2 -9.948 -0.669 -3.543 1.00 0.00 C ATOM 0 HA PRO A 2 -8.799 -2.278 -1.235 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.889 -1.857 -3.362 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.236 -2.975 -3.444 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.067 -0.141 -4.429 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -8.846 -1.523 -5.173 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -10.381 0.249 -3.941 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -10.702 -1.449 -3.649 1.00 0.00 H new ATOM 35 N LEU A 3 -6.444 -1.730 -0.605 1.00 0.00 N ATOM 36 CA LEU A 3 -5.268 -1.315 0.151 1.00 0.00 C ATOM 37 C LEU A 3 -4.034 -1.158 -0.731 1.00 0.00 C ATOM 38 O LEU A 3 -2.923 -1.005 -0.220 1.00 0.00 O ATOM 39 CB LEU A 3 -4.973 -2.299 1.286 1.00 0.00 C ATOM 40 CG LEU A 3 -4.791 -3.758 0.863 1.00 0.00 C ATOM 41 CD1 LEU A 3 -3.580 -3.916 -0.043 1.00 0.00 C ATOM 42 CD2 LEU A 3 -4.665 -4.653 2.087 1.00 0.00 C ATOM 0 H LEU A 3 -6.551 -2.740 -0.693 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.500 -0.337 0.573 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.069 -1.973 1.800 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.787 -2.247 2.009 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.674 -4.062 0.300 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.474 -4.962 -0.329 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.713 -3.307 -0.937 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.684 -3.592 0.487 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.536 -5.688 1.769 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.802 -4.344 2.676 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.567 -4.569 2.693 1.00 0.00 H new ATOM 54 N LYS A 4 -4.209 -1.206 -2.049 1.00 0.00 N ATOM 55 CA LYS A 4 -3.074 -1.077 -2.959 1.00 0.00 C ATOM 56 C LYS A 4 -2.274 0.183 -2.666 1.00 0.00 C ATOM 57 O LYS A 4 -1.088 0.273 -2.978 1.00 0.00 O ATOM 58 CB LYS A 4 -3.527 -1.051 -4.413 1.00 0.00 C ATOM 59 CG LYS A 4 -4.340 -2.263 -4.824 1.00 0.00 C ATOM 60 CD LYS A 4 -4.595 -2.285 -6.325 1.00 0.00 C ATOM 61 CE LYS A 4 -5.271 -1.010 -6.801 1.00 0.00 C ATOM 62 NZ LYS A 4 -6.555 -0.768 -6.092 1.00 0.00 N ATOM 0 H LYS A 4 -5.112 -1.331 -2.506 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.441 -1.950 -2.799 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.121 -0.153 -4.583 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.650 -0.979 -5.056 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.814 -3.171 -4.531 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.292 -2.260 -4.293 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.650 -2.414 -6.852 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.219 -3.143 -6.575 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.603 -0.163 -6.642 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.455 -1.075 -7.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.105 -0.049 -6.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.099 -1.653 -6.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.361 -0.432 -5.127 1.00 0.00 H new ATOM 76 N GLN A 5 -2.931 1.156 -2.069 1.00 0.00 N ATOM 77 CA GLN A 5 -2.280 2.411 -1.736 1.00 0.00 C ATOM 78 C GLN A 5 -1.608 2.349 -0.371 1.00 0.00 C ATOM 79 O GLN A 5 -1.097 3.355 0.121 1.00 0.00 O ATOM 80 CB GLN A 5 -3.295 3.541 -1.753 1.00 0.00 C ATOM 81 CG GLN A 5 -4.509 3.274 -0.879 1.00 0.00 C ATOM 82 CD GLN A 5 -5.487 4.433 -0.866 1.00 0.00 C ATOM 83 OE1 GLN A 5 -6.014 4.827 -1.905 1.00 0.00 O ATOM 84 NE2 GLN A 5 -5.733 4.985 0.317 1.00 0.00 N ATOM 0 H GLN A 5 -3.915 1.104 -1.804 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.509 2.595 -2.485 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.811 4.459 -1.420 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.624 3.708 -2.778 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.018 2.378 -1.235 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.180 3.070 0.140 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.273 4.625 1.153 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -6.382 5.769 0.389 1.00 0.00 H new ATOM 93 N TYR A 6 -1.604 1.171 0.242 1.00 0.00 N ATOM 94 CA TYR A 6 -0.982 1.013 1.548 1.00 0.00 C ATOM 95 C TYR A 6 0.481 0.629 1.428 1.00 0.00 C ATOM 96 O TYR A 6 1.285 0.928 2.313 1.00 0.00 O ATOM 97 CB TYR A 6 -1.730 -0.018 2.399 1.00 0.00 C ATOM 98 CG TYR A 6 -3.080 0.460 2.881 1.00 0.00 C ATOM 99 CD1 TYR A 6 -4.078 0.813 1.982 1.00 0.00 C ATOM 100 CD2 TYR A 6 -3.353 0.566 4.239 1.00 0.00 C ATOM 101 CE1 TYR A 6 -5.310 1.256 2.425 1.00 0.00 C ATOM 102 CE2 TYR A 6 -4.584 1.008 4.687 1.00 0.00 C ATOM 103 CZ TYR A 6 -5.558 1.351 3.777 1.00 0.00 C ATOM 104 OH TYR A 6 -6.785 1.791 4.220 1.00 0.00 O ATOM 0 H TYR A 6 -2.020 0.321 -0.140 1.00 0.00 H new ATOM 0 HA TYR A 6 -1.039 1.981 2.046 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.863 -0.929 1.816 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.117 -0.278 3.262 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -3.889 0.740 0.921 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -2.591 0.299 4.956 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -6.076 1.527 1.714 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.780 1.084 5.746 1.00 0.00 H new ATOM 0 HH TYR A 6 -6.796 1.798 5.200 1.00 0.00 H new ATOM 114 N TRP A 7 0.830 -0.024 0.332 1.00 0.00 N ATOM 115 CA TRP A 7 2.207 -0.428 0.112 1.00 0.00 C ATOM 116 C TRP A 7 2.973 0.625 -0.660 1.00 0.00 C ATOM 117 O TRP A 7 3.513 0.364 -1.735 1.00 0.00 O ATOM 118 CB TRP A 7 2.290 -1.780 -0.578 1.00 0.00 C ATOM 119 CG TRP A 7 1.566 -1.838 -1.872 1.00 0.00 C ATOM 120 CD1 TRP A 7 0.224 -1.856 -2.062 1.00 0.00 C ATOM 121 CD2 TRP A 7 2.160 -1.852 -3.156 1.00 0.00 C ATOM 122 NE1 TRP A 7 -0.054 -1.930 -3.412 1.00 0.00 N ATOM 123 CE2 TRP A 7 1.129 -1.919 -4.104 1.00 0.00 C ATOM 124 CE3 TRP A 7 3.475 -1.824 -3.584 1.00 0.00 C ATOM 125 CZ2 TRP A 7 1.381 -1.961 -5.473 1.00 0.00 C ATOM 126 CZ3 TRP A 7 3.737 -1.862 -4.940 1.00 0.00 C ATOM 127 CH2 TRP A 7 2.692 -1.932 -5.872 1.00 0.00 C ATOM 0 H TRP A 7 0.184 -0.284 -0.413 1.00 0.00 H new ATOM 0 HA TRP A 7 2.675 -0.530 1.091 1.00 0.00 H new ATOM 0 HB2 TRP A 7 3.338 -2.027 -0.747 1.00 0.00 H new ATOM 0 HB3 TRP A 7 1.886 -2.543 0.088 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.516 -1.818 -1.276 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -0.985 -1.984 -3.826 1.00 0.00 H new ATOM 0 HE3 TRP A 7 4.284 -1.773 -2.870 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.576 -2.014 -6.191 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 4.760 -1.837 -5.286 1.00 0.00 H new ATOM 0 HH2 TRP A 7 2.925 -1.964 -6.926 1.00 0.00 H new ATOM 138 N TRP A 8 3.015 1.818 -0.097 1.00 0.00 N ATOM 139 CA TRP A 8 3.712 2.928 -0.713 1.00 0.00 C ATOM 140 C TRP A 8 5.156 2.984 -0.238 1.00 0.00 C ATOM 141 O TRP A 8 6.049 3.371 -0.991 1.00 0.00 O ATOM 142 CB TRP A 8 3.000 4.234 -0.383 1.00 0.00 C ATOM 143 CG TRP A 8 3.590 5.432 -1.064 1.00 0.00 C ATOM 144 CD1 TRP A 8 3.736 5.621 -2.409 1.00 0.00 C ATOM 145 CD2 TRP A 8 4.107 6.611 -0.434 1.00 0.00 C ATOM 146 NE1 TRP A 8 4.317 6.843 -2.653 1.00 0.00 N ATOM 147 CE2 TRP A 8 4.553 7.470 -1.458 1.00 0.00 C ATOM 148 CE3 TRP A 8 4.234 7.024 0.895 1.00 0.00 C ATOM 149 CZ2 TRP A 8 5.117 8.714 -1.192 1.00 0.00 C ATOM 150 CZ3 TRP A 8 4.796 8.260 1.157 1.00 0.00 C ATOM 151 CH2 TRP A 8 5.230 9.093 0.118 1.00 0.00 C ATOM 0 H TRP A 8 2.570 2.043 0.793 1.00 0.00 H new ATOM 0 HA TRP A 8 3.711 2.784 -1.793 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.951 4.147 -0.666 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.028 4.390 0.695 1.00 0.00 H new ATOM 0 HD1 TRP A 8 3.439 4.914 -3.169 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.537 7.221 -3.574 1.00 0.00 H new ATOM 0 HE3 TRP A 8 3.899 6.390 1.702 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.454 9.358 -1.991 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 4.902 8.589 2.180 1.00 0.00 H new ATOM 0 HH2 TRP A 8 5.663 10.054 0.356 1.00 0.00 H new ATOM 162 N ARG A 9 5.381 2.603 1.018 1.00 0.00 N ATOM 163 CA ARG A 9 6.727 2.626 1.588 1.00 0.00 C ATOM 164 C ARG A 9 7.135 1.309 2.270 1.00 0.00 C ATOM 165 O ARG A 9 8.143 1.286 2.977 1.00 0.00 O ATOM 166 CB ARG A 9 6.846 3.772 2.596 1.00 0.00 C ATOM 167 CG ARG A 9 6.687 5.169 2.001 1.00 0.00 C ATOM 168 CD ARG A 9 7.878 5.573 1.138 1.00 0.00 C ATOM 169 NE ARG A 9 7.973 4.802 -0.097 1.00 0.00 N ATOM 170 CZ ARG A 9 8.961 4.933 -0.980 1.00 0.00 C ATOM 171 NH1 ARG A 9 9.945 5.796 -0.764 1.00 0.00 N ATOM 172 NH2 ARG A 9 8.963 4.200 -2.085 1.00 0.00 N ATOM 0 H ARG A 9 4.655 2.277 1.656 1.00 0.00 H new ATOM 0 HA ARG A 9 7.408 2.771 0.749 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.092 3.635 3.371 1.00 0.00 H new ATOM 0 HB3 ARG A 9 7.819 3.709 3.083 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.778 5.204 1.400 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.564 5.892 2.807 1.00 0.00 H new ATOM 0 HD2 ARG A 9 7.800 6.632 0.894 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.796 5.445 1.712 1.00 0.00 H new ATOM 0 HE ARG A 9 7.239 4.122 -0.296 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.948 6.364 0.083 1.00 0.00 H new ATOM 0 HH12 ARG A 9 10.699 5.891 -1.445 1.00 0.00 H new ATOM 0 HH21 ARG A 9 8.208 3.536 -2.258 1.00 0.00 H new ATOM 0 HH22 ARG A 9 9.720 4.300 -2.762 1.00 0.00 H new ATOM 186 N PRO A 10 6.403 0.187 2.087 1.00 0.00 N ATOM 187 CA PRO A 10 6.781 -1.083 2.721 1.00 0.00 C ATOM 188 C PRO A 10 8.020 -1.690 2.085 1.00 0.00 C ATOM 189 O PRO A 10 8.738 -2.470 2.712 1.00 0.00 O ATOM 190 CB PRO A 10 5.573 -1.978 2.471 1.00 0.00 C ATOM 191 CG PRO A 10 5.011 -1.459 1.198 1.00 0.00 C ATOM 192 CD PRO A 10 5.179 0.036 1.270 1.00 0.00 C ATOM 0 HA PRO A 10 7.025 -0.956 3.776 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.861 -3.026 2.384 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.850 -1.913 3.284 1.00 0.00 H new ATOM 0 HG2 PRO A 10 5.537 -1.873 0.338 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.961 -1.732 1.091 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.295 0.478 0.281 1.00 0.00 H new ATOM 0 HD3 PRO A 10 4.319 0.518 1.736 1.00 0.00 H new ATOM 200 N SER A 11 8.267 -1.324 0.831 1.00 0.00 N ATOM 201 CA SER A 11 9.424 -1.826 0.097 1.00 0.00 C ATOM 202 C SER A 11 10.703 -1.714 0.931 1.00 0.00 C ATOM 203 O SER A 11 11.681 -2.419 0.675 1.00 0.00 O ATOM 204 CB SER A 11 9.591 -1.057 -1.214 1.00 0.00 C ATOM 205 OG SER A 11 9.788 0.326 -0.974 1.00 0.00 O ATOM 0 H SER A 11 7.680 -0.680 0.301 1.00 0.00 H new ATOM 0 HA SER A 11 9.250 -2.880 -0.121 1.00 0.00 H new ATOM 0 HB2 SER A 11 10.440 -1.457 -1.768 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.708 -1.199 -1.837 1.00 0.00 H new ATOM 0 HG SER A 11 9.894 0.794 -1.828 1.00 0.00 H new ATOM 211 N ILE A 12 10.693 -0.829 1.927 1.00 0.00 N ATOM 212 CA ILE A 12 11.854 -0.638 2.787 1.00 0.00 C ATOM 213 C ILE A 12 12.248 -1.943 3.474 1.00 0.00 C ATOM 214 O ILE A 12 13.464 -2.181 3.638 1.00 0.00 O ATOM 215 CB ILE A 12 11.587 0.438 3.859 1.00 0.00 C ATOM 216 CG1 ILE A 12 12.829 0.650 4.731 1.00 0.00 C ATOM 217 CG2 ILE A 12 10.394 0.045 4.718 1.00 0.00 C ATOM 218 CD1 ILE A 12 14.043 1.105 3.952 1.00 0.00 C ATOM 219 OXT ILE A 12 11.338 -2.716 3.840 1.00 0.00 O ATOM 0 H ILE A 12 9.895 -0.236 2.156 1.00 0.00 H new ATOM 0 HA ILE A 12 12.673 -0.306 2.148 1.00 0.00 H new ATOM 0 HB ILE A 12 11.358 1.377 3.355 1.00 0.00 H new ATOM 0 HG12 ILE A 12 12.602 1.389 5.499 1.00 0.00 H new ATOM 0 HG13 ILE A 12 13.065 -0.282 5.245 1.00 0.00 H new ATOM 0 HG21 ILE A 12 10.218 0.814 5.470 1.00 0.00 H new ATOM 0 HG22 ILE A 12 9.510 -0.056 4.088 1.00 0.00 H new ATOM 0 HG23 ILE A 12 10.598 -0.905 5.212 1.00 0.00 H new ATOM 0 HD11 ILE A 12 14.884 1.235 4.633 1.00 0.00 H new ATOM 0 HD12 ILE A 12 14.296 0.356 3.202 1.00 0.00 H new ATOM 0 HD13 ILE A 12 13.825 2.053 3.459 1.00 0.00 H new TER 231 ILE A 12