USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 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= -0.0397 X(o=-0.04,f=-0.04) USER MOD Single : A 1 HIS N :NH3+ -168:sc= 0 (180deg=-0.103) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.539 K(o=-0.54,f=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -4.104 6.398 5.326 1.00 0.00 N ATOM 2 CA HIS A 1 -3.427 5.085 5.162 1.00 0.00 C ATOM 3 C HIS A 1 -4.400 4.021 4.661 1.00 0.00 C ATOM 4 O HIS A 1 -5.102 3.391 5.452 1.00 0.00 O ATOM 5 CB HIS A 1 -2.839 4.668 6.511 1.00 0.00 C ATOM 6 CG HIS A 1 -1.836 5.638 7.054 1.00 0.00 C ATOM 7 ND1 HIS A 1 -0.673 5.968 6.391 1.00 0.00 N ATOM 8 CD2 HIS A 1 -1.826 6.352 8.205 1.00 0.00 C ATOM 9 CE1 HIS A 1 0.009 6.842 7.110 1.00 0.00 C ATOM 10 NE2 HIS A 1 -0.669 7.092 8.214 1.00 0.00 N ATOM 0 H1 HIS A 1 -3.390 7.141 5.468 1.00 0.00 H new ATOM 0 H2 HIS A 1 -4.660 6.611 4.473 1.00 0.00 H new ATOM 0 H3 HIS A 1 -4.736 6.362 6.151 1.00 0.00 H new ATOM 0 HA HIS A 1 -2.635 5.182 4.420 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -3.649 4.555 7.231 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -2.367 3.691 6.406 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -2.586 6.341 8.972 1.00 0.00 H new ATOM 0 HE1 HIS A 1 0.960 7.278 6.840 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -0.380 7.731 8.954 1.00 0.00 H new ATOM 21 N PRO A 2 -4.456 3.803 3.334 1.00 0.00 N ATOM 22 CA PRO A 2 -5.349 2.807 2.734 1.00 0.00 C ATOM 23 C PRO A 2 -5.277 1.460 3.446 1.00 0.00 C ATOM 24 O PRO A 2 -4.308 1.170 4.148 1.00 0.00 O ATOM 25 CB PRO A 2 -4.827 2.684 1.304 1.00 0.00 C ATOM 26 CG PRO A 2 -4.217 4.012 1.012 1.00 0.00 C ATOM 27 CD PRO A 2 -3.653 4.509 2.316 1.00 0.00 C ATOM 0 HA PRO A 2 -6.396 3.105 2.797 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -4.093 1.883 1.217 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -5.632 2.455 0.606 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -3.435 3.924 0.258 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -4.962 4.705 0.620 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.592 4.275 2.409 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -3.750 5.591 2.408 1.00 0.00 H new ATOM 35 N LEU A 3 -6.307 0.641 3.262 1.00 0.00 N ATOM 36 CA LEU A 3 -6.357 -0.674 3.890 1.00 0.00 C ATOM 37 C LEU A 3 -6.792 -1.758 2.903 1.00 0.00 C ATOM 38 O LEU A 3 -7.066 -2.890 3.299 1.00 0.00 O ATOM 39 CB LEU A 3 -7.295 -0.640 5.102 1.00 0.00 C ATOM 40 CG LEU A 3 -8.745 -0.242 4.808 1.00 0.00 C ATOM 41 CD1 LEU A 3 -9.402 -1.213 3.839 1.00 0.00 C ATOM 42 CD2 LEU A 3 -9.543 -0.155 6.100 1.00 0.00 C ATOM 0 H LEU A 3 -7.117 0.864 2.684 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.350 -0.925 4.223 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -7.295 -1.626 5.566 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.888 0.057 5.834 1.00 0.00 H new ATOM 0 HG LEU A 3 -8.733 0.740 4.336 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -10.430 -0.901 3.652 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.849 -1.220 2.900 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -9.399 -2.214 4.269 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.571 0.129 5.874 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -9.535 -1.124 6.598 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -9.095 0.593 6.754 1.00 0.00 H new ATOM 54 N LYS A 4 -6.861 -1.407 1.621 1.00 0.00 N ATOM 55 CA LYS A 4 -7.269 -2.358 0.592 1.00 0.00 C ATOM 56 C LYS A 4 -6.259 -2.419 -0.556 1.00 0.00 C ATOM 57 O LYS A 4 -6.310 -3.328 -1.385 1.00 0.00 O ATOM 58 CB LYS A 4 -8.652 -1.988 0.052 1.00 0.00 C ATOM 59 CG LYS A 4 -9.159 -2.932 -1.028 1.00 0.00 C ATOM 60 CD LYS A 4 -10.536 -2.523 -1.525 1.00 0.00 C ATOM 61 CE LYS A 4 -11.043 -3.467 -2.603 1.00 0.00 C ATOM 62 NZ LYS A 4 -12.392 -3.076 -3.095 1.00 0.00 N ATOM 0 H LYS A 4 -6.640 -0.474 1.272 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.310 -3.345 1.052 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -9.364 -1.978 0.877 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.616 -0.976 -0.350 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -8.458 -2.941 -1.863 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.200 -3.948 -0.635 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -11.237 -2.513 -0.690 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -10.495 -1.508 -1.919 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.341 -3.476 -3.437 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.081 -4.482 -2.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.701 -3.745 -3.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.068 -3.092 -2.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.351 -2.117 -3.496 1.00 0.00 H new ATOM 76 N GLN A 5 -5.346 -1.453 -0.606 1.00 0.00 N ATOM 77 CA GLN A 5 -4.338 -1.412 -1.660 1.00 0.00 C ATOM 78 C GLN A 5 -3.321 -2.535 -1.492 1.00 0.00 C ATOM 79 O GLN A 5 -2.775 -3.046 -2.471 1.00 0.00 O ATOM 80 CB GLN A 5 -3.628 -0.057 -1.663 1.00 0.00 C ATOM 81 CG GLN A 5 -2.558 0.069 -2.736 1.00 0.00 C ATOM 82 CD GLN A 5 -1.871 1.420 -2.716 1.00 0.00 C ATOM 83 OE1 GLN A 5 -2.512 2.457 -2.887 1.00 0.00 O ATOM 84 NE2 GLN A 5 -0.560 1.414 -2.508 1.00 0.00 N ATOM 0 H GLN A 5 -5.284 -0.691 0.069 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.844 -1.551 -2.615 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.368 0.731 -1.806 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.172 0.107 -0.687 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.814 -0.715 -2.596 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.010 -0.091 -3.715 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.069 0.530 -2.371 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.043 2.293 -2.485 1.00 0.00 H new ATOM 93 N TYR A 6 -3.074 -2.912 -0.247 1.00 0.00 N ATOM 94 CA TYR A 6 -2.123 -3.978 0.060 1.00 0.00 C ATOM 95 C TYR A 6 -0.758 -3.691 -0.562 1.00 0.00 C ATOM 96 O TYR A 6 -0.422 -4.230 -1.616 1.00 0.00 O ATOM 97 CB TYR A 6 -2.648 -5.325 -0.446 1.00 0.00 C ATOM 98 CG TYR A 6 -3.970 -5.757 0.164 1.00 0.00 C ATOM 99 CD1 TYR A 6 -4.622 -4.979 1.117 1.00 0.00 C ATOM 100 CD2 TYR A 6 -4.562 -6.956 -0.215 1.00 0.00 C ATOM 101 CE1 TYR A 6 -5.822 -5.384 1.669 1.00 0.00 C ATOM 102 CE2 TYR A 6 -5.762 -7.366 0.333 1.00 0.00 C ATOM 103 CZ TYR A 6 -6.388 -6.576 1.273 1.00 0.00 C ATOM 104 OH TYR A 6 -7.583 -6.982 1.821 1.00 0.00 O ATOM 0 H TYR A 6 -3.518 -2.496 0.572 1.00 0.00 H new ATOM 0 HA TYR A 6 -2.009 -4.021 1.143 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -2.762 -5.272 -1.529 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.901 -6.092 -0.241 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.182 -4.043 1.430 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.075 -7.578 -0.951 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -6.314 -4.769 2.408 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -6.207 -8.301 0.026 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.845 -7.843 1.433 1.00 0.00 H new ATOM 114 N TRP A 7 0.024 -2.843 0.097 1.00 0.00 N ATOM 115 CA TRP A 7 1.351 -2.489 -0.397 1.00 0.00 C ATOM 116 C TRP A 7 2.433 -3.202 0.408 1.00 0.00 C ATOM 117 O TRP A 7 2.184 -3.680 1.515 1.00 0.00 O ATOM 118 CB TRP A 7 1.558 -0.976 -0.325 1.00 0.00 C ATOM 119 CG TRP A 7 1.447 -0.425 1.063 1.00 0.00 C ATOM 120 CD1 TRP A 7 2.218 -0.757 2.140 1.00 0.00 C ATOM 121 CD2 TRP A 7 0.506 0.549 1.527 1.00 0.00 C ATOM 122 NE1 TRP A 7 1.816 -0.046 3.244 1.00 0.00 N ATOM 123 CE2 TRP A 7 0.767 0.763 2.894 1.00 0.00 C ATOM 124 CE3 TRP A 7 -0.530 1.265 0.920 1.00 0.00 C ATOM 125 CZ2 TRP A 7 0.029 1.660 3.662 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -1.262 2.155 1.684 1.00 0.00 C ATOM 127 CH2 TRP A 7 -0.978 2.346 3.042 1.00 0.00 C ATOM 0 H TRP A 7 -0.236 -2.389 0.972 1.00 0.00 H new ATOM 0 HA TRP A 7 1.424 -2.808 -1.437 1.00 0.00 H new ATOM 0 HB2 TRP A 7 2.541 -0.732 -0.727 1.00 0.00 H new ATOM 0 HB3 TRP A 7 0.822 -0.486 -0.962 1.00 0.00 H new ATOM 0 HD1 TRP A 7 3.026 -1.474 2.126 1.00 0.00 H new ATOM 0 HE1 TRP A 7 2.231 -0.110 4.174 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.755 1.125 -0.127 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.244 1.808 4.710 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -2.066 2.712 1.226 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -1.567 3.050 3.611 1.00 0.00 H new ATOM 138 N TRP A 8 3.636 -3.272 -0.153 1.00 0.00 N ATOM 139 CA TRP A 8 4.751 -3.929 0.518 1.00 0.00 C ATOM 140 C TRP A 8 5.796 -2.871 0.898 1.00 0.00 C ATOM 141 O TRP A 8 5.650 -2.185 1.909 1.00 0.00 O ATOM 142 CB TRP A 8 5.353 -4.993 -0.408 1.00 0.00 C ATOM 143 CG TRP A 8 6.478 -5.792 0.192 1.00 0.00 C ATOM 144 CD1 TRP A 8 7.201 -6.759 -0.445 1.00 0.00 C ATOM 145 CD2 TRP A 8 6.938 -5.783 1.557 1.00 0.00 C ATOM 146 NE1 TRP A 8 8.125 -7.302 0.411 1.00 0.00 N ATOM 147 CE2 TRP A 8 7.979 -6.730 1.646 1.00 0.00 C ATOM 148 CE3 TRP A 8 6.595 -5.058 2.707 1.00 0.00 C ATOM 149 CZ2 TRP A 8 8.670 -6.971 2.829 1.00 0.00 C ATOM 150 CZ3 TRP A 8 7.282 -5.305 3.880 1.00 0.00 C ATOM 151 CH2 TRP A 8 8.309 -6.252 3.933 1.00 0.00 C ATOM 0 H TRP A 8 3.863 -2.883 -1.068 1.00 0.00 H new ATOM 0 HA TRP A 8 4.408 -4.425 1.426 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.562 -5.678 -0.712 1.00 0.00 H new ATOM 0 HB3 TRP A 8 5.716 -4.504 -1.312 1.00 0.00 H new ATOM 0 HD1 TRP A 8 7.065 -7.054 -1.475 1.00 0.00 H new ATOM 0 HE1 TRP A 8 8.810 -8.017 0.167 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.808 -4.319 2.676 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 9.464 -7.701 2.873 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.021 -4.756 4.773 1.00 0.00 H new ATOM 0 HH2 TRP A 8 8.827 -6.419 4.866 1.00 0.00 H new ATOM 162 N ARG A 9 6.833 -2.725 0.075 1.00 0.00 N ATOM 163 CA ARG A 9 7.876 -1.731 0.318 1.00 0.00 C ATOM 164 C ARG A 9 7.520 -0.384 -0.319 1.00 0.00 C ATOM 165 O ARG A 9 7.626 0.657 0.328 1.00 0.00 O ATOM 166 CB ARG A 9 9.229 -2.215 -0.212 1.00 0.00 C ATOM 167 CG ARG A 9 9.737 -3.488 0.446 1.00 0.00 C ATOM 168 CD ARG A 9 9.935 -3.294 1.941 1.00 0.00 C ATOM 169 NE ARG A 9 10.435 -4.503 2.590 1.00 0.00 N ATOM 170 CZ ARG A 9 10.698 -4.591 3.892 1.00 0.00 C ATOM 171 NH1 ARG A 9 10.515 -3.544 4.687 1.00 0.00 N ATOM 172 NH2 ARG A 9 11.147 -5.731 4.401 1.00 0.00 N ATOM 0 H ARG A 9 6.973 -3.283 -0.767 1.00 0.00 H new ATOM 0 HA ARG A 9 7.949 -1.595 1.397 1.00 0.00 H new ATOM 0 HB2 ARG A 9 9.147 -2.382 -1.286 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.967 -1.426 -0.068 1.00 0.00 H new ATOM 0 HG2 ARG A 9 9.028 -4.298 0.273 1.00 0.00 H new ATOM 0 HG3 ARG A 9 10.680 -3.786 -0.013 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.635 -2.476 2.110 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.989 -3.003 2.397 1.00 0.00 H new ATOM 0 HE ARG A 9 10.592 -5.328 2.012 1.00 0.00 H new ATOM 0 HH11 ARG A 9 10.171 -2.665 4.301 1.00 0.00 H new ATOM 0 HH12 ARG A 9 10.719 -3.619 5.684 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.290 -6.539 3.795 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.349 -5.800 5.398 1.00 0.00 H new ATOM 186 N PRO A 10 7.099 -0.378 -1.601 1.00 0.00 N ATOM 187 CA PRO A 10 6.741 0.854 -2.302 1.00 0.00 C ATOM 188 C PRO A 10 5.310 1.294 -2.015 1.00 0.00 C ATOM 189 O PRO A 10 4.365 0.808 -2.635 1.00 0.00 O ATOM 190 CB PRO A 10 6.896 0.464 -3.767 1.00 0.00 C ATOM 191 CG PRO A 10 6.537 -0.983 -3.805 1.00 0.00 C ATOM 192 CD PRO A 10 6.939 -1.561 -2.471 1.00 0.00 C ATOM 0 HA PRO A 10 7.358 1.699 -1.996 1.00 0.00 H new ATOM 0 HB2 PRO A 10 6.239 1.053 -4.407 1.00 0.00 H new ATOM 0 HB3 PRO A 10 7.915 0.630 -4.117 1.00 0.00 H new ATOM 0 HG2 PRO A 10 5.469 -1.113 -3.978 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.055 -1.490 -4.619 1.00 0.00 H new ATOM 0 HD2 PRO A 10 6.179 -2.240 -2.085 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.866 -2.130 -2.546 1.00 0.00 H new