USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=4 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 Single : A 1 HIS : no HD1:sc= 0.328 K(o=0.33,f=-3!) USER MOD Single : A 1 HIS N :NH3+ 146:sc= 1.11 (180deg=0.607) USER MOD Single : A 4 LYS NZ :NH3+ 145:sc= -3.3! (180deg=-5.49!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) 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 -10.901 1.919 -3.513 1.00 0.00 N ATOM 2 CA HIS A 1 -10.049 0.736 -3.808 1.00 0.00 C ATOM 3 C HIS A 1 -9.405 0.187 -2.536 1.00 0.00 C ATOM 4 O HIS A 1 -9.264 0.901 -1.543 1.00 0.00 O ATOM 5 CB HIS A 1 -8.971 1.151 -4.811 1.00 0.00 C ATOM 6 CG HIS A 1 -9.525 1.652 -6.107 1.00 0.00 C ATOM 7 ND1 HIS A 1 -10.361 2.745 -6.196 1.00 0.00 N ATOM 8 CD2 HIS A 1 -9.357 1.205 -7.375 1.00 0.00 C ATOM 9 CE1 HIS A 1 -10.683 2.950 -7.462 1.00 0.00 C ATOM 10 NE2 HIS A 1 -10.087 2.030 -8.196 1.00 0.00 N ATOM 0 H1 HIS A 1 -10.855 2.587 -4.309 1.00 0.00 H new ATOM 0 H2 HIS A 1 -11.885 1.612 -3.375 1.00 0.00 H new ATOM 0 H3 HIS A 1 -10.559 2.386 -2.649 1.00 0.00 H new ATOM 0 HA HIS A 1 -10.669 -0.056 -4.228 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -8.351 1.928 -4.365 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -8.321 0.298 -5.008 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -8.761 0.359 -7.683 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -11.324 3.736 -7.832 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -10.157 1.945 -9.210 1.00 0.00 H new ATOM 21 N PRO A 2 -9.013 -1.100 -2.551 1.00 0.00 N ATOM 22 CA PRO A 2 -8.388 -1.768 -1.405 1.00 0.00 C ATOM 23 C PRO A 2 -7.185 -1.012 -0.859 1.00 0.00 C ATOM 24 O PRO A 2 -6.999 0.176 -1.122 1.00 0.00 O ATOM 25 CB PRO A 2 -7.941 -3.126 -1.979 1.00 0.00 C ATOM 26 CG PRO A 2 -8.014 -2.960 -3.455 1.00 0.00 C ATOM 27 CD PRO A 2 -9.156 -2.026 -3.677 1.00 0.00 C ATOM 0 HA PRO A 2 -9.079 -1.843 -0.565 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.930 -3.377 -1.659 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.592 -3.932 -1.639 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -7.085 -2.551 -3.854 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -8.181 -3.915 -3.953 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.085 -1.515 -4.637 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -10.115 -2.543 -3.661 1.00 0.00 H new ATOM 35 N LEU A 3 -6.372 -1.726 -0.098 1.00 0.00 N ATOM 36 CA LEU A 3 -5.170 -1.157 0.503 1.00 0.00 C ATOM 37 C LEU A 3 -3.955 -1.314 -0.401 1.00 0.00 C ATOM 38 O LEU A 3 -2.833 -1.474 0.081 1.00 0.00 O ATOM 39 CB LEU A 3 -4.896 -1.790 1.872 1.00 0.00 C ATOM 40 CG LEU A 3 -4.890 -3.322 1.909 1.00 0.00 C ATOM 41 CD1 LEU A 3 -3.781 -3.886 1.037 1.00 0.00 C ATOM 42 CD2 LEU A 3 -4.744 -3.813 3.340 1.00 0.00 C ATOM 0 H LEU A 3 -6.522 -2.711 0.122 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.350 -0.090 0.635 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.930 -1.433 2.230 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.648 -1.431 2.574 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.841 -3.675 1.512 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.801 -4.975 1.082 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.929 -3.563 0.006 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.817 -3.525 1.396 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.741 -4.903 3.352 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.808 -3.443 3.758 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.578 -3.446 3.938 1.00 0.00 H new ATOM 54 N LYS A 4 -4.173 -1.263 -1.707 1.00 0.00 N ATOM 55 CA LYS A 4 -3.077 -1.397 -2.655 1.00 0.00 C ATOM 56 C LYS A 4 -2.277 -0.111 -2.734 1.00 0.00 C ATOM 57 O LYS A 4 -1.086 -0.122 -3.046 1.00 0.00 O ATOM 58 CB LYS A 4 -3.605 -1.769 -4.037 1.00 0.00 C ATOM 59 CG LYS A 4 -4.399 -3.062 -4.049 1.00 0.00 C ATOM 60 CD LYS A 4 -3.577 -4.257 -3.575 1.00 0.00 C ATOM 61 CE LYS A 4 -2.448 -4.616 -4.537 1.00 0.00 C ATOM 62 NZ LYS A 4 -1.381 -3.579 -4.587 1.00 0.00 N ATOM 0 H LYS A 4 -5.091 -1.131 -2.132 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.422 -2.194 -2.304 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.235 -0.960 -4.407 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.766 -1.860 -4.726 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.276 -2.952 -3.411 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.762 -3.252 -5.059 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.156 -4.037 -2.594 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.233 -5.119 -3.454 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.010 -5.568 -4.236 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.859 -4.756 -5.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.457 -4.038 -4.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.563 -2.932 -5.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.377 -3.042 -3.696 1.00 0.00 H new ATOM 76 N GLN A 5 -2.933 0.991 -2.425 1.00 0.00 N ATOM 77 CA GLN A 5 -2.282 2.287 -2.434 1.00 0.00 C ATOM 78 C GLN A 5 -1.661 2.580 -1.072 1.00 0.00 C ATOM 79 O GLN A 5 -1.172 3.681 -0.824 1.00 0.00 O ATOM 80 CB GLN A 5 -3.281 3.378 -2.807 1.00 0.00 C ATOM 81 CG GLN A 5 -4.525 3.389 -1.935 1.00 0.00 C ATOM 82 CD GLN A 5 -5.489 4.496 -2.317 1.00 0.00 C ATOM 83 OE1 GLN A 5 -5.975 4.549 -3.445 1.00 0.00 O ATOM 84 NE2 GLN A 5 -5.768 5.386 -1.373 1.00 0.00 N ATOM 0 H GLN A 5 -3.919 1.015 -2.164 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.488 2.271 -3.180 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.790 4.348 -2.736 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.578 3.246 -3.847 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.031 2.427 -2.016 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.233 3.509 -0.892 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.341 5.302 -0.451 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -6.410 6.154 -1.570 1.00 0.00 H new ATOM 93 N TYR A 6 -1.686 1.579 -0.191 1.00 0.00 N ATOM 94 CA TYR A 6 -1.128 1.726 1.145 1.00 0.00 C ATOM 95 C TYR A 6 0.341 1.324 1.151 1.00 0.00 C ATOM 96 O TYR A 6 1.117 1.759 2.003 1.00 0.00 O ATOM 97 CB TYR A 6 -1.898 0.876 2.165 1.00 0.00 C ATOM 98 CG TYR A 6 -3.386 1.178 2.260 1.00 0.00 C ATOM 99 CD1 TYR A 6 -4.051 1.909 1.280 1.00 0.00 C ATOM 100 CD2 TYR A 6 -4.125 0.713 3.339 1.00 0.00 C ATOM 101 CE1 TYR A 6 -5.404 2.173 1.380 1.00 0.00 C ATOM 102 CE2 TYR A 6 -5.479 0.971 3.446 1.00 0.00 C ATOM 103 CZ TYR A 6 -6.112 1.703 2.465 1.00 0.00 C ATOM 104 OH TYR A 6 -7.460 1.964 2.568 1.00 0.00 O ATOM 0 H TYR A 6 -2.087 0.661 -0.382 1.00 0.00 H new ATOM 0 HA TYR A 6 -1.219 2.774 1.430 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.772 -0.176 1.908 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.450 1.020 3.148 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -3.500 2.276 0.427 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -3.633 0.139 4.110 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.904 2.745 0.612 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -6.037 0.601 4.293 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.809 1.562 3.390 1.00 0.00 H new ATOM 114 N TRP A 7 0.713 0.486 0.192 1.00 0.00 N ATOM 115 CA TRP A 7 2.070 0.004 0.059 1.00 0.00 C ATOM 116 C TRP A 7 2.977 1.099 -0.461 1.00 0.00 C ATOM 117 O TRP A 7 3.638 0.954 -1.490 1.00 0.00 O ATOM 118 CB TRP A 7 2.105 -1.195 -0.880 1.00 0.00 C ATOM 119 CG TRP A 7 1.084 -2.240 -0.551 1.00 0.00 C ATOM 120 CD1 TRP A 7 -0.261 -2.190 -0.770 1.00 0.00 C ATOM 121 CD2 TRP A 7 1.333 -3.473 0.102 1.00 0.00 C ATOM 122 NE1 TRP A 7 -0.853 -3.349 -0.328 1.00 0.00 N ATOM 123 CE2 TRP A 7 0.111 -4.151 0.221 1.00 0.00 C ATOM 124 CE3 TRP A 7 2.485 -4.063 0.581 1.00 0.00 C ATOM 125 CZ2 TRP A 7 0.016 -5.411 0.810 1.00 0.00 C ATOM 126 CZ3 TRP A 7 2.403 -5.311 1.171 1.00 0.00 C ATOM 127 CH2 TRP A 7 1.174 -5.975 1.280 1.00 0.00 C ATOM 0 H TRP A 7 0.074 0.123 -0.516 1.00 0.00 H new ATOM 0 HA TRP A 7 2.428 -0.301 1.042 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.945 -0.851 -1.902 1.00 0.00 H new ATOM 0 HB3 TRP A 7 3.097 -1.644 -0.846 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.784 -1.361 -1.224 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -1.845 -3.574 -0.397 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.436 -3.558 0.496 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -0.932 -5.922 0.893 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.298 -5.780 1.553 1.00 0.00 H new ATOM 0 HH2 TRP A 7 1.138 -6.950 1.743 1.00 0.00 H new ATOM 138 N TRP A 8 2.995 2.192 0.268 1.00 0.00 N ATOM 139 CA TRP A 8 3.809 3.340 -0.084 1.00 0.00 C ATOM 140 C TRP A 8 5.265 3.131 0.320 1.00 0.00 C ATOM 141 O TRP A 8 6.178 3.570 -0.380 1.00 0.00 O ATOM 142 CB TRP A 8 3.253 4.580 0.605 1.00 0.00 C ATOM 143 CG TRP A 8 3.949 5.850 0.216 1.00 0.00 C ATOM 144 CD1 TRP A 8 4.112 6.343 -1.046 1.00 0.00 C ATOM 145 CD2 TRP A 8 4.564 6.798 1.098 1.00 0.00 C ATOM 146 NE1 TRP A 8 4.801 7.531 -1.006 1.00 0.00 N ATOM 147 CE2 TRP A 8 5.087 7.833 0.300 1.00 0.00 C ATOM 148 CE3 TRP A 8 4.725 6.871 2.485 1.00 0.00 C ATOM 149 CZ2 TRP A 8 5.760 8.926 0.842 1.00 0.00 C ATOM 150 CZ3 TRP A 8 5.391 7.956 3.022 1.00 0.00 C ATOM 151 CH2 TRP A 8 5.901 8.971 2.202 1.00 0.00 C ATOM 0 H TRP A 8 2.448 2.313 1.120 1.00 0.00 H new ATOM 0 HA TRP A 8 3.777 3.469 -1.166 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.193 4.671 0.370 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.330 4.450 1.684 1.00 0.00 H new ATOM 0 HD1 TRP A 8 3.751 5.868 -1.946 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.058 8.096 -1.816 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.336 6.093 3.125 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.156 9.709 0.212 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 5.521 8.023 4.092 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.416 9.806 2.653 1.00 0.00 H new ATOM 162 N ARG A 9 5.480 2.489 1.467 1.00 0.00 N ATOM 163 CA ARG A 9 6.843 2.269 1.967 1.00 0.00 C ATOM 164 C ARG A 9 7.213 0.793 2.221 1.00 0.00 C ATOM 165 O ARG A 9 8.341 0.526 2.634 1.00 0.00 O ATOM 166 CB ARG A 9 7.050 3.064 3.257 1.00 0.00 C ATOM 167 CG ARG A 9 6.945 4.577 3.094 1.00 0.00 C ATOM 168 CD ARG A 9 8.119 5.162 2.316 1.00 0.00 C ATOM 169 NE ARG A 9 8.110 4.788 0.905 1.00 0.00 N ATOM 170 CZ ARG A 9 9.069 5.121 0.044 1.00 0.00 C ATOM 171 NH1 ARG A 9 10.123 5.816 0.450 1.00 0.00 N ATOM 172 NH2 ARG A 9 8.973 4.756 -1.227 1.00 0.00 N ATOM 0 H ARG A 9 4.742 2.115 2.063 1.00 0.00 H new ATOM 0 HA ARG A 9 7.503 2.612 1.170 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.313 2.739 3.991 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.032 2.823 3.663 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.015 4.820 2.580 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.897 5.043 4.078 1.00 0.00 H new ATOM 0 HD2 ARG A 9 8.097 6.249 2.398 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.052 4.827 2.769 1.00 0.00 H new ATOM 0 HE ARG A 9 7.323 4.239 0.559 1.00 0.00 H new ATOM 0 HH11 ARG A 9 10.202 6.098 1.427 1.00 0.00 H new ATOM 0 HH12 ARG A 9 10.855 6.068 -0.215 1.00 0.00 H new ATOM 0 HH21 ARG A 9 8.165 4.221 -1.544 1.00 0.00 H new ATOM 0 HH22 ARG A 9 9.707 5.011 -1.888 1.00 0.00 H new ATOM 186 N PRO A 10 6.322 -0.199 1.993 1.00 0.00 N ATOM 187 CA PRO A 10 6.671 -1.604 2.231 1.00 0.00 C ATOM 188 C PRO A 10 7.489 -2.204 1.093 1.00 0.00 C ATOM 189 O PRO A 10 8.126 -3.245 1.257 1.00 0.00 O ATOM 190 CB PRO A 10 5.311 -2.281 2.314 1.00 0.00 C ATOM 191 CG PRO A 10 4.472 -1.498 1.372 1.00 0.00 C ATOM 192 CD PRO A 10 4.937 -0.067 1.497 1.00 0.00 C ATOM 0 HA PRO A 10 7.290 -1.728 3.119 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.367 -3.330 2.024 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.910 -2.252 3.327 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.590 -1.859 0.350 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.415 -1.589 1.622 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.901 0.452 0.539 1.00 0.00 H new ATOM 0 HD3 PRO A 10 4.314 0.499 2.190 1.00 0.00 H new ATOM 200 N SER A 11 7.470 -1.543 -0.060 1.00 0.00 N ATOM 201 CA SER A 11 8.213 -2.015 -1.222 1.00 0.00 C ATOM 202 C SER A 11 9.700 -2.154 -0.907 1.00 0.00 C ATOM 203 O SER A 11 10.434 -2.829 -1.631 1.00 0.00 O ATOM 204 CB SER A 11 8.018 -1.058 -2.399 1.00 0.00 C ATOM 205 OG SER A 11 8.473 0.245 -2.078 1.00 0.00 O ATOM 0 H SER A 11 6.949 -0.680 -0.214 1.00 0.00 H new ATOM 0 HA SER A 11 7.827 -2.998 -1.490 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.559 -1.431 -3.269 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.963 -1.021 -2.671 1.00 0.00 H new ATOM 0 HG SER A 11 8.339 0.837 -2.847 1.00 0.00 H new ATOM 211 N ILE A 12 10.144 -1.516 0.174 1.00 0.00 N ATOM 212 CA ILE A 12 11.545 -1.576 0.572 1.00 0.00 C ATOM 213 C ILE A 12 11.683 -1.569 2.091 1.00 0.00 C ATOM 214 O ILE A 12 11.202 -0.604 2.723 1.00 0.00 O ATOM 215 CB ILE A 12 12.345 -0.398 -0.020 1.00 0.00 C ATOM 216 CG1 ILE A 12 13.820 -0.495 0.377 1.00 0.00 C ATOM 217 CG2 ILE A 12 11.754 0.927 0.441 1.00 0.00 C ATOM 218 CD1 ILE A 12 14.669 0.630 -0.173 1.00 0.00 C ATOM 219 OXT ILE A 12 12.274 -2.524 2.636 1.00 0.00 O ATOM 0 H ILE A 12 9.554 -0.953 0.787 1.00 0.00 H new ATOM 0 HA ILE A 12 11.951 -2.509 0.181 1.00 0.00 H new ATOM 0 HB ILE A 12 12.280 -0.448 -1.107 1.00 0.00 H new ATOM 0 HG12 ILE A 12 13.896 -0.498 1.464 1.00 0.00 H new ATOM 0 HG13 ILE A 12 14.220 -1.446 0.027 1.00 0.00 H new ATOM 0 HG21 ILE A 12 12.329 1.750 0.015 1.00 0.00 H new ATOM 0 HG22 ILE A 12 10.718 0.998 0.109 1.00 0.00 H new ATOM 0 HG23 ILE A 12 11.791 0.983 1.529 1.00 0.00 H new ATOM 0 HD11 ILE A 12 15.702 0.497 0.148 1.00 0.00 H new ATOM 0 HD12 ILE A 12 14.624 0.621 -1.262 1.00 0.00 H new ATOM 0 HD13 ILE A 12 14.294 1.584 0.198 1.00 0.00 H new