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= -0.0607 X(o=-0.061,f=-0.061) USER MOD Single : A 1 HIS N :NH3+ -142:sc= -0.0295 (180deg=-0.42) USER MOD Single : A 4 LYS NZ :NH3+ 156:sc= -2.12 (180deg=-4.25!) USER MOD Single : A 5 GLN : amide:sc=-0.000982 X(o=-0.00098,f=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot -88:sc= 1.91 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -11.488 -1.275 -4.348 1.00 0.00 N ATOM 2 CA HIS A 1 -10.454 -0.313 -3.884 1.00 0.00 C ATOM 3 C HIS A 1 -9.652 -0.890 -2.720 1.00 0.00 C ATOM 4 O HIS A 1 -9.794 -0.449 -1.578 1.00 0.00 O ATOM 5 CB HIS A 1 -11.150 0.981 -3.459 1.00 0.00 C ATOM 6 CG HIS A 1 -11.938 1.624 -4.557 1.00 0.00 C ATOM 7 ND1 HIS A 1 -11.372 2.045 -5.742 1.00 0.00 N ATOM 8 CD2 HIS A 1 -13.257 1.916 -4.647 1.00 0.00 C ATOM 9 CE1 HIS A 1 -12.309 2.570 -6.512 1.00 0.00 C ATOM 10 NE2 HIS A 1 -13.461 2.504 -5.872 1.00 0.00 N ATOM 0 H1 HIS A 1 -11.562 -1.232 -5.384 1.00 0.00 H new ATOM 0 H2 HIS A 1 -11.221 -2.238 -4.060 1.00 0.00 H new ATOM 0 H3 HIS A 1 -12.406 -1.029 -3.925 1.00 0.00 H new ATOM 0 HA HIS A 1 -9.756 -0.113 -4.697 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -11.815 0.768 -2.622 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -10.401 1.686 -3.100 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -14.009 1.723 -3.896 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -12.157 2.983 -7.498 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -14.357 2.836 -6.229 1.00 0.00 H new ATOM 21 N PRO A 2 -8.796 -1.889 -2.992 1.00 0.00 N ATOM 22 CA PRO A 2 -7.969 -2.536 -1.971 1.00 0.00 C ATOM 23 C PRO A 2 -7.078 -1.552 -1.233 1.00 0.00 C ATOM 24 O PRO A 2 -7.288 -0.340 -1.271 1.00 0.00 O ATOM 25 CB PRO A 2 -7.106 -3.521 -2.779 1.00 0.00 C ATOM 26 CG PRO A 2 -7.162 -3.002 -4.169 1.00 0.00 C ATOM 27 CD PRO A 2 -8.557 -2.485 -4.311 1.00 0.00 C ATOM 0 HA PRO A 2 -8.579 -3.007 -1.200 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.082 -3.551 -2.406 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.498 -4.536 -2.717 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -6.427 -2.214 -4.330 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -6.952 -3.787 -4.896 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.641 -1.750 -5.112 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.267 -3.282 -4.534 1.00 0.00 H new ATOM 35 N LEU A 3 -6.075 -2.100 -0.572 1.00 0.00 N ATOM 36 CA LEU A 3 -5.116 -1.310 0.184 1.00 0.00 C ATOM 37 C LEU A 3 -3.914 -0.926 -0.679 1.00 0.00 C ATOM 38 O LEU A 3 -2.811 -0.736 -0.170 1.00 0.00 O ATOM 39 CB LEU A 3 -4.665 -2.079 1.432 1.00 0.00 C ATOM 40 CG LEU A 3 -4.105 -3.486 1.186 1.00 0.00 C ATOM 41 CD1 LEU A 3 -2.844 -3.437 0.338 1.00 0.00 C ATOM 42 CD2 LEU A 3 -3.829 -4.186 2.508 1.00 0.00 C ATOM 0 H LEU A 3 -5.901 -3.105 -0.543 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.605 -0.388 0.498 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.903 -1.490 1.943 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.513 -2.160 2.111 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.856 -4.055 0.638 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.471 -4.449 0.181 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.071 -2.981 -0.625 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.084 -2.846 0.849 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.432 -5.183 2.316 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.102 -3.610 3.080 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.755 -4.268 3.077 1.00 0.00 H new ATOM 54 N LYS A 4 -4.132 -0.823 -1.985 1.00 0.00 N ATOM 55 CA LYS A 4 -3.078 -0.477 -2.918 1.00 0.00 C ATOM 56 C LYS A 4 -2.394 0.815 -2.519 1.00 0.00 C ATOM 57 O LYS A 4 -1.202 1.011 -2.759 1.00 0.00 O ATOM 58 CB LYS A 4 -3.686 -0.327 -4.298 1.00 0.00 C ATOM 59 CG LYS A 4 -4.469 0.965 -4.496 1.00 0.00 C ATOM 60 CD LYS A 4 -5.014 1.079 -5.912 1.00 0.00 C ATOM 61 CE LYS A 4 -6.073 0.026 -6.191 1.00 0.00 C ATOM 62 NZ LYS A 4 -7.267 0.201 -5.318 1.00 0.00 N ATOM 0 H LYS A 4 -5.041 -0.977 -2.421 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.327 -1.267 -2.914 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.890 -0.374 -5.041 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.348 -1.173 -4.486 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.293 1.004 -3.784 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.824 1.818 -4.284 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.439 2.072 -6.060 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.198 0.973 -6.626 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.375 0.082 -7.237 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.650 -0.966 -6.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.097 -0.230 -5.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.097 -0.260 -4.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.442 1.215 -5.168 1.00 0.00 H new ATOM 76 N GLN A 5 -3.164 1.690 -1.907 1.00 0.00 N ATOM 77 CA GLN A 5 -2.642 2.971 -1.463 1.00 0.00 C ATOM 78 C GLN A 5 -1.982 2.837 -0.095 1.00 0.00 C ATOM 79 O GLN A 5 -1.472 3.811 0.457 1.00 0.00 O ATOM 80 CB GLN A 5 -3.759 4.012 -1.407 1.00 0.00 C ATOM 81 CG GLN A 5 -3.288 5.376 -0.935 1.00 0.00 C ATOM 82 CD GLN A 5 -4.397 6.408 -0.930 1.00 0.00 C ATOM 83 OE1 GLN A 5 -5.404 6.253 -0.239 1.00 0.00 O ATOM 84 NE2 GLN A 5 -4.219 7.471 -1.707 1.00 0.00 N ATOM 0 H GLN A 5 -4.152 1.541 -1.705 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.891 3.300 -2.181 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.203 4.112 -2.398 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.544 3.656 -0.740 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.877 5.286 0.070 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.480 5.720 -1.580 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.369 7.559 -2.263 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.933 8.199 -1.747 1.00 0.00 H new ATOM 93 N TYR A 6 -1.992 1.626 0.449 1.00 0.00 N ATOM 94 CA TYR A 6 -1.387 1.390 1.759 1.00 0.00 C ATOM 95 C TYR A 6 0.084 1.007 1.648 1.00 0.00 C ATOM 96 O TYR A 6 0.835 1.116 2.617 1.00 0.00 O ATOM 97 CB TYR A 6 -2.156 0.317 2.530 1.00 0.00 C ATOM 98 CG TYR A 6 -3.557 0.738 2.916 1.00 0.00 C ATOM 99 CD1 TYR A 6 -4.485 1.107 1.952 1.00 0.00 C ATOM 100 CD2 TYR A 6 -3.949 0.764 4.249 1.00 0.00 C ATOM 101 CE1 TYR A 6 -5.765 1.491 2.304 1.00 0.00 C ATOM 102 CE2 TYR A 6 -5.226 1.148 4.609 1.00 0.00 C ATOM 103 CZ TYR A 6 -6.130 1.511 3.634 1.00 0.00 C ATOM 104 OH TYR A 6 -7.403 1.892 3.989 1.00 0.00 O ATOM 0 H TYR A 6 -2.405 0.802 0.013 1.00 0.00 H new ATOM 0 HA TYR A 6 -1.444 2.329 2.310 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -2.211 -0.586 1.922 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.601 0.061 3.432 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.202 1.094 0.910 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -3.244 0.479 5.016 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -6.476 1.774 1.542 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.515 1.164 5.650 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.497 1.850 4.964 1.00 0.00 H new ATOM 114 N TRP A 7 0.495 0.557 0.469 1.00 0.00 N ATOM 115 CA TRP A 7 1.863 0.163 0.246 1.00 0.00 C ATOM 116 C TRP A 7 2.822 1.329 0.477 1.00 0.00 C ATOM 117 O TRP A 7 3.254 1.556 1.605 1.00 0.00 O ATOM 118 CB TRP A 7 1.995 -0.395 -1.167 1.00 0.00 C ATOM 119 CG TRP A 7 1.115 -1.582 -1.410 1.00 0.00 C ATOM 120 CD1 TRP A 7 -0.241 -1.613 -1.571 1.00 0.00 C ATOM 121 CD2 TRP A 7 1.550 -2.925 -1.463 1.00 0.00 C ATOM 122 NE1 TRP A 7 -0.658 -2.910 -1.770 1.00 0.00 N ATOM 123 CE2 TRP A 7 0.433 -3.737 -1.700 1.00 0.00 C ATOM 124 CE3 TRP A 7 2.795 -3.500 -1.344 1.00 0.00 C ATOM 125 CZ2 TRP A 7 0.535 -5.120 -1.821 1.00 0.00 C ATOM 126 CZ3 TRP A 7 2.912 -4.872 -1.460 1.00 0.00 C ATOM 127 CH2 TRP A 7 1.785 -5.673 -1.699 1.00 0.00 C ATOM 0 H TRP A 7 -0.110 0.459 -0.346 1.00 0.00 H new ATOM 0 HA TRP A 7 2.134 -0.612 0.963 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.748 0.387 -1.885 1.00 0.00 H new ATOM 0 HB3 TRP A 7 3.033 -0.676 -1.346 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.889 -0.749 -1.546 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -1.619 -3.206 -1.941 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.667 -2.889 -1.163 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -0.335 -5.733 -2.004 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.884 -5.334 -1.365 1.00 0.00 H new ATOM 0 HH2 TRP A 7 1.903 -6.743 -1.788 1.00 0.00 H new ATOM 138 N TRP A 8 3.156 2.056 -0.592 1.00 0.00 N ATOM 139 CA TRP A 8 4.071 3.195 -0.522 1.00 0.00 C ATOM 140 C TRP A 8 5.524 2.737 -0.592 1.00 0.00 C ATOM 141 O TRP A 8 6.373 3.456 -1.116 1.00 0.00 O ATOM 142 CB TRP A 8 3.840 4.023 0.748 1.00 0.00 C ATOM 143 CG TRP A 8 4.722 5.233 0.830 1.00 0.00 C ATOM 144 CD1 TRP A 8 4.786 6.264 -0.062 1.00 0.00 C ATOM 145 CD2 TRP A 8 5.670 5.531 1.859 1.00 0.00 C ATOM 146 NE1 TRP A 8 5.720 7.185 0.348 1.00 0.00 N ATOM 147 CE2 TRP A 8 6.276 6.757 1.526 1.00 0.00 C ATOM 148 CE3 TRP A 8 6.066 4.881 3.032 1.00 0.00 C ATOM 149 CZ2 TRP A 8 7.255 7.344 2.323 1.00 0.00 C ATOM 150 CZ3 TRP A 8 7.037 5.464 3.821 1.00 0.00 C ATOM 151 CH2 TRP A 8 7.623 6.685 3.464 1.00 0.00 C ATOM 0 H TRP A 8 2.799 1.871 -1.529 1.00 0.00 H new ATOM 0 HA TRP A 8 3.864 3.828 -1.385 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.797 4.338 0.785 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.014 3.394 1.621 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.190 6.344 -0.959 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.960 8.046 -0.143 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.620 3.939 3.316 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.708 8.286 2.050 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.350 4.970 4.729 1.00 0.00 H new ATOM 0 HH2 TRP A 8 8.381 7.115 4.102 1.00 0.00 H new ATOM 162 N ARG A 9 5.795 1.532 -0.071 1.00 0.00 N ATOM 163 CA ARG A 9 7.141 0.944 -0.068 1.00 0.00 C ATOM 164 C ARG A 9 7.378 0.032 1.145 1.00 0.00 C ATOM 165 O ARG A 9 8.015 -1.014 1.010 1.00 0.00 O ATOM 166 CB ARG A 9 8.249 2.007 -0.157 1.00 0.00 C ATOM 167 CG ARG A 9 8.185 3.074 0.920 1.00 0.00 C ATOM 168 CD ARG A 9 9.231 4.156 0.694 1.00 0.00 C ATOM 169 NE ARG A 9 10.592 3.622 0.731 1.00 0.00 N ATOM 170 CZ ARG A 9 11.149 3.079 1.812 1.00 0.00 C ATOM 171 NH1 ARG A 9 10.493 3.052 2.966 1.00 0.00 N ATOM 172 NH2 ARG A 9 12.376 2.577 1.743 1.00 0.00 N ATOM 0 H ARG A 9 5.087 0.938 0.360 1.00 0.00 H new ATOM 0 HA ARG A 9 7.192 0.331 -0.968 1.00 0.00 H new ATOM 0 HB2 ARG A 9 9.217 1.510 -0.101 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.194 2.490 -1.133 1.00 0.00 H new ATOM 0 HG2 ARG A 9 7.192 3.523 0.931 1.00 0.00 H new ATOM 0 HG3 ARG A 9 8.338 2.616 1.897 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.056 4.633 -0.270 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.124 4.928 1.456 1.00 0.00 H new ATOM 0 HE ARG A 9 11.148 3.668 -0.123 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.556 3.449 3.029 1.00 0.00 H new ATOM 0 HH12 ARG A 9 10.926 2.634 3.789 1.00 0.00 H new ATOM 0 HH21 ARG A 9 12.891 2.608 0.863 1.00 0.00 H new ATOM 0 HH22 ARG A 9 12.804 2.161 2.570 1.00 0.00 H new ATOM 186 N PRO A 10 6.877 0.389 2.346 1.00 0.00 N ATOM 187 CA PRO A 10 7.059 -0.440 3.546 1.00 0.00 C ATOM 188 C PRO A 10 6.341 -1.781 3.440 1.00 0.00 C ATOM 189 O PRO A 10 6.645 -2.717 4.179 1.00 0.00 O ATOM 190 CB PRO A 10 6.440 0.404 4.662 1.00 0.00 C ATOM 191 CG PRO A 10 5.458 1.272 3.960 1.00 0.00 C ATOM 192 CD PRO A 10 6.095 1.601 2.643 1.00 0.00 C ATOM 0 HA PRO A 10 8.108 -0.688 3.710 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.955 -0.221 5.412 1.00 0.00 H new ATOM 0 HB3 PRO A 10 7.195 0.995 5.180 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.507 0.758 3.820 1.00 0.00 H new ATOM 0 HG3 PRO A 10 5.250 2.175 4.534 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.350 1.801 1.872 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.729 2.485 2.710 1.00 0.00 H new ATOM 200 N SER A 11 5.390 -1.868 2.516 1.00 0.00 N ATOM 201 CA SER A 11 4.633 -3.099 2.314 1.00 0.00 C ATOM 202 C SER A 11 5.391 -4.075 1.415 1.00 0.00 C ATOM 203 O SER A 11 4.848 -5.100 1.004 1.00 0.00 O ATOM 204 CB SER A 11 3.267 -2.784 1.701 1.00 0.00 C ATOM 205 OG SER A 11 2.512 -3.965 1.498 1.00 0.00 O ATOM 0 H SER A 11 5.125 -1.103 1.896 1.00 0.00 H new ATOM 0 HA SER A 11 4.493 -3.569 3.287 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.719 -2.107 2.356 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.402 -2.268 0.751 1.00 0.00 H new ATOM 0 HG SER A 11 2.721 -4.339 0.617 1.00 0.00 H new ATOM 211 N ILE A 12 6.648 -3.755 1.112 1.00 0.00 N ATOM 212 CA ILE A 12 7.468 -4.611 0.263 1.00 0.00 C ATOM 213 C ILE A 12 8.213 -5.650 1.095 1.00 0.00 C ATOM 214 O ILE A 12 8.301 -6.813 0.648 1.00 0.00 O ATOM 215 CB ILE A 12 8.486 -3.785 -0.550 1.00 0.00 C ATOM 216 CG1 ILE A 12 7.760 -2.744 -1.406 1.00 0.00 C ATOM 217 CG2 ILE A 12 9.342 -4.693 -1.425 1.00 0.00 C ATOM 218 CD1 ILE A 12 8.692 -1.877 -2.224 1.00 0.00 C ATOM 219 OXT ILE A 12 8.704 -5.293 2.186 1.00 0.00 O ATOM 0 H ILE A 12 7.118 -2.912 1.442 1.00 0.00 H new ATOM 0 HA ILE A 12 6.794 -5.118 -0.428 1.00 0.00 H new ATOM 0 HB ILE A 12 9.144 -3.266 0.147 1.00 0.00 H new ATOM 0 HG12 ILE A 12 7.070 -3.255 -2.077 1.00 0.00 H new ATOM 0 HG13 ILE A 12 7.160 -2.106 -0.757 1.00 0.00 H new ATOM 0 HG21 ILE A 12 10.053 -4.090 -1.990 1.00 0.00 H new ATOM 0 HG22 ILE A 12 9.884 -5.399 -0.796 1.00 0.00 H new ATOM 0 HG23 ILE A 12 8.702 -5.241 -2.116 1.00 0.00 H new ATOM 0 HD11 ILE A 12 8.108 -1.163 -2.805 1.00 0.00 H new ATOM 0 HD12 ILE A 12 9.366 -1.338 -1.558 1.00 0.00 H new ATOM 0 HD13 ILE A 12 9.274 -2.505 -2.899 1.00 0.00 H new