USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=3 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= -0.0354 X(o=-0.035,f=-0.035) USER MOD Single : A 1 HIS N :NH3+ -145:sc= 0 (180deg=-0.47) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -5.210 6.418 2.600 1.00 0.00 N ATOM 2 CA HIS A 1 -4.951 5.096 3.226 1.00 0.00 C ATOM 3 C HIS A 1 -5.989 4.064 2.787 1.00 0.00 C ATOM 4 O HIS A 1 -6.894 3.719 3.546 1.00 0.00 O ATOM 5 CB HIS A 1 -4.983 5.263 4.747 1.00 0.00 C ATOM 6 CG HIS A 1 -3.960 6.225 5.265 1.00 0.00 C ATOM 7 ND1 HIS A 1 -2.604 6.053 5.083 1.00 0.00 N ATOM 8 CD2 HIS A 1 -4.101 7.377 5.964 1.00 0.00 C ATOM 9 CE1 HIS A 1 -1.955 7.057 5.649 1.00 0.00 C ATOM 10 NE2 HIS A 1 -2.841 7.873 6.189 1.00 0.00 N ATOM 0 H1 HIS A 1 -4.305 6.889 2.397 1.00 0.00 H new ATOM 0 H2 HIS A 1 -5.738 6.285 1.714 1.00 0.00 H new ATOM 0 H3 HIS A 1 -5.768 7.007 3.251 1.00 0.00 H new ATOM 0 HA HIS A 1 -3.973 4.734 2.907 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -5.974 5.604 5.046 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -4.825 4.291 5.214 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -5.031 7.822 6.284 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -0.883 7.187 5.666 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -2.624 8.733 6.692 1.00 0.00 H new ATOM 21 N PRO A 2 -5.869 3.556 1.547 1.00 0.00 N ATOM 22 CA PRO A 2 -6.801 2.560 1.009 1.00 0.00 C ATOM 23 C PRO A 2 -6.619 1.190 1.653 1.00 0.00 C ATOM 24 O PRO A 2 -5.495 0.713 1.815 1.00 0.00 O ATOM 25 CB PRO A 2 -6.438 2.505 -0.476 1.00 0.00 C ATOM 26 CG PRO A 2 -5.007 2.909 -0.529 1.00 0.00 C ATOM 27 CD PRO A 2 -4.817 3.912 0.576 1.00 0.00 C ATOM 0 HA PRO A 2 -7.840 2.827 1.199 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.582 1.504 -0.882 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.062 3.180 -1.062 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -4.353 2.048 -0.391 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -4.760 3.344 -1.497 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -3.823 3.840 1.017 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -4.933 4.934 0.215 1.00 0.00 H new ATOM 35 N LEU A 3 -7.730 0.560 2.023 1.00 0.00 N ATOM 36 CA LEU A 3 -7.688 -0.756 2.649 1.00 0.00 C ATOM 37 C LEU A 3 -7.756 -1.876 1.611 1.00 0.00 C ATOM 38 O LEU A 3 -7.778 -3.056 1.961 1.00 0.00 O ATOM 39 CB LEU A 3 -8.826 -0.896 3.666 1.00 0.00 C ATOM 40 CG LEU A 3 -10.240 -0.737 3.100 1.00 0.00 C ATOM 41 CD1 LEU A 3 -10.527 -1.789 2.040 1.00 0.00 C ATOM 42 CD2 LEU A 3 -11.270 -0.808 4.218 1.00 0.00 C ATOM 0 H LEU A 3 -8.669 0.939 1.900 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.734 -0.848 3.169 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -8.750 -1.876 4.137 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -8.682 -0.153 4.451 1.00 0.00 H new ATOM 0 HG LEU A 3 -10.307 0.242 2.626 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -11.538 -1.652 1.656 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -9.812 -1.688 1.224 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -10.438 -2.782 2.480 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -12.270 -0.693 3.799 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -11.195 -1.772 4.721 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -11.083 -0.009 4.936 1.00 0.00 H new ATOM 54 N LYS A 4 -7.793 -1.506 0.334 1.00 0.00 N ATOM 55 CA LYS A 4 -7.857 -2.488 -0.741 1.00 0.00 C ATOM 56 C LYS A 4 -6.458 -2.885 -1.203 1.00 0.00 C ATOM 57 O LYS A 4 -6.280 -3.902 -1.874 1.00 0.00 O ATOM 58 CB LYS A 4 -8.663 -1.935 -1.919 1.00 0.00 C ATOM 59 CG LYS A 4 -8.780 -2.903 -3.085 1.00 0.00 C ATOM 60 CD LYS A 4 -9.590 -2.307 -4.225 1.00 0.00 C ATOM 61 CE LYS A 4 -9.706 -3.276 -5.391 1.00 0.00 C ATOM 62 NZ LYS A 4 -10.498 -2.701 -6.514 1.00 0.00 N ATOM 0 H LYS A 4 -7.780 -0.536 0.020 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.356 -3.378 -0.357 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -9.663 -1.674 -1.573 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.195 -1.014 -2.268 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.784 -3.165 -3.443 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.250 -3.826 -2.747 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -10.586 -2.045 -3.867 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -9.120 -1.384 -4.563 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.709 -3.538 -5.746 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -10.176 -4.199 -5.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -10.554 -3.392 -7.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -11.457 -2.475 -6.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -10.037 -1.834 -6.856 1.00 0.00 H new ATOM 76 N GLN A 5 -5.466 -2.075 -0.843 1.00 0.00 N ATOM 77 CA GLN A 5 -4.085 -2.344 -1.222 1.00 0.00 C ATOM 78 C GLN A 5 -3.127 -1.951 -0.100 1.00 0.00 C ATOM 79 O GLN A 5 -2.885 -0.768 0.135 1.00 0.00 O ATOM 80 CB GLN A 5 -3.732 -1.586 -2.504 1.00 0.00 C ATOM 81 CG GLN A 5 -2.303 -1.811 -2.971 1.00 0.00 C ATOM 82 CD GLN A 5 -1.980 -1.050 -4.242 1.00 0.00 C ATOM 83 OE1 GLN A 5 -2.611 -1.254 -5.279 1.00 0.00 O ATOM 84 NE2 GLN A 5 -0.989 -0.168 -4.167 1.00 0.00 N ATOM 0 H GLN A 5 -5.594 -1.228 -0.290 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.983 -3.414 -1.402 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.416 -1.890 -3.296 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.888 -0.520 -2.340 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.615 -1.505 -2.183 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.143 -2.876 -3.138 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.493 -0.032 -3.286 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.724 0.373 -4.990 1.00 0.00 H new ATOM 93 N TYR A 6 -2.581 -2.953 0.585 1.00 0.00 N ATOM 94 CA TYR A 6 -1.645 -2.713 1.679 1.00 0.00 C ATOM 95 C TYR A 6 -0.210 -2.573 1.169 1.00 0.00 C ATOM 96 O TYR A 6 0.731 -2.547 1.959 1.00 0.00 O ATOM 97 CB TYR A 6 -1.718 -3.848 2.705 1.00 0.00 C ATOM 98 CG TYR A 6 -3.077 -4.026 3.358 1.00 0.00 C ATOM 99 CD1 TYR A 6 -4.152 -3.197 3.046 1.00 0.00 C ATOM 100 CD2 TYR A 6 -3.278 -5.026 4.301 1.00 0.00 C ATOM 101 CE1 TYR A 6 -5.382 -3.364 3.654 1.00 0.00 C ATOM 102 CE2 TYR A 6 -4.505 -5.198 4.913 1.00 0.00 C ATOM 103 CZ TYR A 6 -5.553 -4.364 4.587 1.00 0.00 C ATOM 104 OH TYR A 6 -6.776 -4.532 5.194 1.00 0.00 O ATOM 0 H TYR A 6 -2.771 -3.938 0.401 1.00 0.00 H new ATOM 0 HA TYR A 6 -1.932 -1.775 2.155 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.441 -4.781 2.215 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.977 -3.664 3.483 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.022 -2.411 2.317 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -2.460 -5.681 4.561 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -6.206 -2.714 3.399 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.642 -5.982 5.643 1.00 0.00 H new ATOM 0 HH TYR A 6 -6.728 -5.281 5.825 1.00 0.00 H new ATOM 114 N TRP A 7 -0.051 -2.485 -0.153 1.00 0.00 N ATOM 115 CA TRP A 7 1.265 -2.345 -0.782 1.00 0.00 C ATOM 116 C TRP A 7 2.288 -3.295 -0.161 1.00 0.00 C ATOM 117 O TRP A 7 1.937 -4.178 0.622 1.00 0.00 O ATOM 118 CB TRP A 7 1.758 -0.896 -0.682 1.00 0.00 C ATOM 119 CG TRP A 7 1.919 -0.400 0.724 1.00 0.00 C ATOM 120 CD1 TRP A 7 2.743 -0.912 1.685 1.00 0.00 C ATOM 121 CD2 TRP A 7 1.238 0.707 1.326 1.00 0.00 C ATOM 122 NE1 TRP A 7 2.616 -0.191 2.847 1.00 0.00 N ATOM 123 CE2 TRP A 7 1.698 0.808 2.653 1.00 0.00 C ATOM 124 CE3 TRP A 7 0.284 1.624 0.873 1.00 0.00 C ATOM 125 CZ2 TRP A 7 1.237 1.787 3.529 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -0.173 2.595 1.745 1.00 0.00 C ATOM 127 CH2 TRP A 7 0.303 2.670 3.060 1.00 0.00 C ATOM 0 H TRP A 7 -0.826 -2.509 -0.815 1.00 0.00 H new ATOM 0 HA TRP A 7 1.157 -2.610 -1.834 1.00 0.00 H new ATOM 0 HB2 TRP A 7 2.715 -0.813 -1.197 1.00 0.00 H new ATOM 0 HB3 TRP A 7 1.056 -0.248 -1.207 1.00 0.00 H new ATOM 0 HD1 TRP A 7 3.399 -1.760 1.551 1.00 0.00 H new ATOM 0 HE1 TRP A 7 3.123 -0.370 3.714 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.089 1.575 -0.139 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 1.604 1.847 4.543 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -0.910 3.308 1.406 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -0.075 3.440 3.717 1.00 0.00 H new ATOM 138 N TRP A 8 3.555 -3.111 -0.519 1.00 0.00 N ATOM 139 CA TRP A 8 4.627 -3.950 -0.001 1.00 0.00 C ATOM 140 C TRP A 8 5.888 -3.104 0.207 1.00 0.00 C ATOM 141 O TRP A 8 6.031 -2.439 1.233 1.00 0.00 O ATOM 142 CB TRP A 8 4.896 -5.108 -0.973 1.00 0.00 C ATOM 143 CG TRP A 8 5.964 -6.075 -0.535 1.00 0.00 C ATOM 144 CD1 TRP A 8 6.405 -7.153 -1.248 1.00 0.00 C ATOM 145 CD2 TRP A 8 6.665 -6.118 0.725 1.00 0.00 C ATOM 146 NE1 TRP A 8 7.378 -7.822 -0.547 1.00 0.00 N ATOM 147 CE2 TRP A 8 7.549 -7.216 0.667 1.00 0.00 C ATOM 148 CE3 TRP A 8 6.654 -5.334 1.886 1.00 0.00 C ATOM 149 CZ2 TRP A 8 8.403 -7.546 1.716 1.00 0.00 C ATOM 150 CZ3 TRP A 8 7.500 -5.667 2.928 1.00 0.00 C ATOM 151 CH2 TRP A 8 8.366 -6.762 2.835 1.00 0.00 C ATOM 0 H TRP A 8 3.864 -2.386 -1.167 1.00 0.00 H new ATOM 0 HA TRP A 8 4.332 -4.371 0.960 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.968 -5.659 -1.122 1.00 0.00 H new ATOM 0 HB3 TRP A 8 5.179 -4.692 -1.940 1.00 0.00 H new ATOM 0 HD1 TRP A 8 6.041 -7.439 -2.224 1.00 0.00 H new ATOM 0 HE1 TRP A 8 7.891 -8.639 -0.878 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.995 -4.482 1.966 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 9.071 -8.392 1.648 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.492 -5.072 3.829 1.00 0.00 H new ATOM 0 HH2 TRP A 8 9.018 -6.992 3.664 1.00 0.00 H new ATOM 162 N ARG A 9 6.792 -3.125 -0.765 1.00 0.00 N ATOM 163 CA ARG A 9 8.027 -2.356 -0.676 1.00 0.00 C ATOM 164 C ARG A 9 7.743 -0.854 -0.611 1.00 0.00 C ATOM 165 O ARG A 9 8.261 -0.160 0.264 1.00 0.00 O ATOM 166 CB ARG A 9 8.939 -2.668 -1.865 1.00 0.00 C ATOM 167 CG ARG A 9 9.338 -4.133 -1.955 1.00 0.00 C ATOM 168 CD ARG A 9 10.091 -4.584 -0.714 1.00 0.00 C ATOM 169 NE ARG A 9 10.480 -5.989 -0.790 1.00 0.00 N ATOM 170 CZ ARG A 9 11.148 -6.627 0.168 1.00 0.00 C ATOM 171 NH1 ARG A 9 11.508 -5.987 1.274 1.00 0.00 N ATOM 172 NH2 ARG A 9 11.459 -7.907 0.021 1.00 0.00 N ATOM 0 H ARG A 9 6.693 -3.666 -1.624 1.00 0.00 H new ATOM 0 HA ARG A 9 8.533 -2.646 0.245 1.00 0.00 H new ATOM 0 HB2 ARG A 9 8.433 -2.380 -2.786 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.839 -2.058 -1.792 1.00 0.00 H new ATOM 0 HG2 ARG A 9 8.446 -4.747 -2.083 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.961 -4.288 -2.836 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.981 -3.968 -0.586 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.466 -4.428 0.166 1.00 0.00 H new ATOM 0 HE ARG A 9 10.225 -6.513 -1.627 1.00 0.00 H new ATOM 0 HH11 ARG A 9 11.273 -5.002 1.393 1.00 0.00 H new ATOM 0 HH12 ARG A 9 12.020 -6.481 2.005 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.186 -8.404 -0.827 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.971 -8.395 0.756 1.00 0.00 H new ATOM 186 N PRO A 10 6.914 -0.323 -1.532 1.00 0.00 N ATOM 187 CA PRO A 10 6.579 1.104 -1.553 1.00 0.00 C ATOM 188 C PRO A 10 5.618 1.489 -0.434 1.00 0.00 C ATOM 189 O PRO A 10 4.402 1.494 -0.620 1.00 0.00 O ATOM 190 CB PRO A 10 5.914 1.290 -2.916 1.00 0.00 C ATOM 191 CG PRO A 10 5.318 -0.038 -3.226 1.00 0.00 C ATOM 192 CD PRO A 10 6.241 -1.062 -2.621 1.00 0.00 C ATOM 0 HA PRO A 10 7.457 1.732 -1.402 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.152 2.069 -2.883 1.00 0.00 H new ATOM 0 HB3 PRO A 10 6.639 1.586 -3.674 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.315 -0.122 -2.808 1.00 0.00 H new ATOM 0 HG3 PRO A 10 5.228 -0.183 -4.303 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.691 -1.923 -2.241 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.957 -1.438 -3.352 1.00 0.00 H new ATOM 200 N SER A 11 6.173 1.811 0.730 1.00 0.00 N ATOM 201 CA SER A 11 5.365 2.198 1.881 1.00 0.00 C ATOM 202 C SER A 11 5.057 3.694 1.863 1.00 0.00 C ATOM 203 O SER A 11 4.134 4.154 2.535 1.00 0.00 O ATOM 204 CB SER A 11 6.083 1.829 3.180 1.00 0.00 C ATOM 205 OG SER A 11 6.321 0.434 3.254 1.00 0.00 O ATOM 0 H SER A 11 7.179 1.812 0.901 1.00 0.00 H new ATOM 0 HA SER A 11 4.421 1.655 1.825 1.00 0.00 H new ATOM 0 HB2 SER A 11 7.030 2.366 3.241 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.482 2.144 4.033 1.00 0.00 H new ATOM 0 HG SER A 11 6.782 0.225 4.093 1.00 0.00 H new ATOM 211 N ILE A 12 5.835 4.448 1.092 1.00 0.00 N ATOM 212 CA ILE A 12 5.642 5.890 0.991 1.00 0.00 C ATOM 213 C ILE A 12 5.882 6.567 2.337 1.00 0.00 C ATOM 214 O ILE A 12 5.697 5.899 3.376 1.00 0.00 O ATOM 215 CB ILE A 12 4.221 6.233 0.494 1.00 0.00 C ATOM 216 CG1 ILE A 12 3.980 5.617 -0.885 1.00 0.00 C ATOM 217 CG2 ILE A 12 4.020 7.742 0.441 1.00 0.00 C ATOM 218 CD1 ILE A 12 4.946 6.103 -1.944 1.00 0.00 C ATOM 219 OXT ILE A 12 6.253 7.760 2.341 1.00 0.00 O ATOM 0 H ILE A 12 6.604 4.085 0.529 1.00 0.00 H new ATOM 0 HA ILE A 12 6.367 6.261 0.267 1.00 0.00 H new ATOM 0 HB ILE A 12 3.500 5.815 1.196 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.055 4.532 -0.807 1.00 0.00 H new ATOM 0 HG13 ILE A 12 2.962 5.844 -1.202 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.013 7.963 0.088 1.00 0.00 H new ATOM 0 HG22 ILE A 12 4.156 8.162 1.437 1.00 0.00 H new ATOM 0 HG23 ILE A 12 4.748 8.182 -0.241 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.714 5.624 -2.895 1.00 0.00 H new ATOM 0 HD12 ILE A 12 4.855 7.184 -2.051 1.00 0.00 H new ATOM 0 HD13 ILE A 12 5.965 5.852 -1.650 1.00 0.00 H new TER 231 ILE A 12