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= -0.0434 X(o=-0.043,f=-0.043) USER MOD Single : A 1 HIS N :NH3+ -130:sc= -0.109 (180deg=-1.37) 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 ----------------------------------------------------------------- ATOM 1 N HIS A 1 -3.815 6.570 -3.081 1.00 0.00 N ATOM 2 CA HIS A 1 -3.450 5.944 -1.781 1.00 0.00 C ATOM 3 C HIS A 1 -4.394 4.793 -1.436 1.00 0.00 C ATOM 4 O HIS A 1 -5.188 4.888 -0.499 1.00 0.00 O ATOM 5 CB HIS A 1 -3.504 7.015 -0.686 1.00 0.00 C ATOM 6 CG HIS A 1 -2.565 8.160 -0.915 1.00 0.00 C ATOM 7 ND1 HIS A 1 -1.198 8.005 -1.012 1.00 0.00 N ATOM 8 CD2 HIS A 1 -2.804 9.484 -1.068 1.00 0.00 C ATOM 9 CE1 HIS A 1 -0.636 9.185 -1.212 1.00 0.00 C ATOM 10 NE2 HIS A 1 -1.589 10.098 -1.251 1.00 0.00 N ATOM 0 H1 HIS A 1 -2.969 6.643 -3.681 1.00 0.00 H new ATOM 0 H2 HIS A 1 -4.529 5.985 -3.560 1.00 0.00 H new ATOM 0 H3 HIS A 1 -4.202 7.520 -2.912 1.00 0.00 H new ATOM 0 HA HIS A 1 -2.443 5.534 -1.856 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -4.521 7.400 -0.617 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -3.272 6.553 0.273 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -3.770 9.967 -1.050 1.00 0.00 H new ATOM 0 HE1 HIS A 1 0.422 9.370 -1.324 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -1.446 11.098 -1.394 1.00 0.00 H new ATOM 21 N PRO A 2 -4.321 3.683 -2.191 1.00 0.00 N ATOM 22 CA PRO A 2 -5.174 2.512 -1.959 1.00 0.00 C ATOM 23 C PRO A 2 -4.808 1.775 -0.675 1.00 0.00 C ATOM 24 O PRO A 2 -3.878 0.968 -0.655 1.00 0.00 O ATOM 25 CB PRO A 2 -4.905 1.628 -3.178 1.00 0.00 C ATOM 26 CG PRO A 2 -3.539 2.013 -3.628 1.00 0.00 C ATOM 27 CD PRO A 2 -3.405 3.480 -3.330 1.00 0.00 C ATOM 0 HA PRO A 2 -6.222 2.788 -1.840 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -4.953 0.570 -2.919 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -5.643 1.798 -3.962 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -2.778 1.437 -3.102 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -3.409 1.817 -4.692 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.380 3.746 -3.073 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -3.688 4.092 -4.187 1.00 0.00 H new ATOM 35 N LEU A 3 -5.545 2.057 0.395 1.00 0.00 N ATOM 36 CA LEU A 3 -5.298 1.420 1.683 1.00 0.00 C ATOM 37 C LEU A 3 -5.766 -0.035 1.690 1.00 0.00 C ATOM 38 O LEU A 3 -5.455 -0.790 2.611 1.00 0.00 O ATOM 39 CB LEU A 3 -5.976 2.215 2.805 1.00 0.00 C ATOM 40 CG LEU A 3 -7.496 2.371 2.687 1.00 0.00 C ATOM 41 CD1 LEU A 3 -8.196 1.020 2.700 1.00 0.00 C ATOM 42 CD2 LEU A 3 -8.028 3.257 3.804 1.00 0.00 C ATOM 0 H LEU A 3 -6.318 2.722 0.395 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.222 1.416 1.855 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.752 1.730 3.755 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.529 3.209 2.842 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.709 2.847 1.730 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.273 1.167 2.615 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.844 0.420 1.861 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.973 0.504 3.634 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -9.109 3.357 3.705 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -7.792 2.808 4.769 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.565 4.242 3.739 1.00 0.00 H new ATOM 54 N LYS A 4 -6.516 -0.424 0.662 1.00 0.00 N ATOM 55 CA LYS A 4 -7.024 -1.787 0.558 1.00 0.00 C ATOM 56 C LYS A 4 -6.120 -2.651 -0.318 1.00 0.00 C ATOM 57 O LYS A 4 -6.165 -3.879 -0.250 1.00 0.00 O ATOM 58 CB LYS A 4 -8.445 -1.778 -0.008 1.00 0.00 C ATOM 59 CG LYS A 4 -9.056 -3.164 -0.150 1.00 0.00 C ATOM 60 CD LYS A 4 -10.464 -3.095 -0.716 1.00 0.00 C ATOM 61 CE LYS A 4 -11.076 -4.480 -0.859 1.00 0.00 C ATOM 62 NZ LYS A 4 -12.456 -4.424 -1.414 1.00 0.00 N ATOM 0 H LYS A 4 -6.785 0.186 -0.110 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.037 -2.217 1.559 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -9.081 -1.175 0.640 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.435 -1.294 -0.984 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -8.430 -3.774 -0.801 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.077 -3.655 0.823 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -11.090 -2.485 -0.064 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -10.443 -2.603 -1.689 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.448 -5.089 -1.509 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.096 -4.970 0.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.837 -5.388 -1.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.062 -3.865 -0.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.434 -3.980 -2.354 1.00 0.00 H new ATOM 76 N GLN A 5 -5.303 -2.003 -1.139 1.00 0.00 N ATOM 77 CA GLN A 5 -4.391 -2.714 -2.029 1.00 0.00 C ATOM 78 C GLN A 5 -3.312 -3.447 -1.237 1.00 0.00 C ATOM 79 O GLN A 5 -2.720 -4.411 -1.722 1.00 0.00 O ATOM 80 CB GLN A 5 -3.745 -1.742 -3.017 1.00 0.00 C ATOM 81 CG GLN A 5 -2.779 -2.408 -3.983 1.00 0.00 C ATOM 82 CD GLN A 5 -2.152 -1.425 -4.951 1.00 0.00 C ATOM 83 OE1 GLN A 5 -2.848 -0.764 -5.721 1.00 0.00 O ATOM 84 NE2 GLN A 5 -0.828 -1.324 -4.918 1.00 0.00 N ATOM 0 H GLN A 5 -5.253 -0.987 -1.208 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.971 -3.452 -2.584 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.528 -1.242 -3.587 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.214 -0.970 -2.460 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.992 -2.907 -3.418 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.306 -3.179 -4.545 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.289 -1.891 -4.263 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.350 -0.679 -5.547 1.00 0.00 H new ATOM 93 N TYR A 6 -3.058 -2.982 -0.020 1.00 0.00 N ATOM 94 CA TYR A 6 -2.048 -3.593 0.837 1.00 0.00 C ATOM 95 C TYR A 6 -0.672 -3.536 0.178 1.00 0.00 C ATOM 96 O TYR A 6 -0.164 -4.544 -0.312 1.00 0.00 O ATOM 97 CB TYR A 6 -2.419 -5.048 1.146 1.00 0.00 C ATOM 98 CG TYR A 6 -3.745 -5.218 1.866 1.00 0.00 C ATOM 99 CD1 TYR A 6 -4.532 -4.124 2.213 1.00 0.00 C ATOM 100 CD2 TYR A 6 -4.205 -6.486 2.202 1.00 0.00 C ATOM 101 CE1 TYR A 6 -5.736 -4.290 2.871 1.00 0.00 C ATOM 102 CE2 TYR A 6 -5.408 -6.659 2.860 1.00 0.00 C ATOM 103 CZ TYR A 6 -6.169 -5.559 3.192 1.00 0.00 C ATOM 104 OH TYR A 6 -7.368 -5.727 3.848 1.00 0.00 O ATOM 0 H TYR A 6 -3.537 -2.184 0.396 1.00 0.00 H new ATOM 0 HA TYR A 6 -2.010 -3.031 1.770 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -2.453 -5.608 0.211 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.630 -5.490 1.754 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.196 -3.128 1.964 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -3.612 -7.351 1.944 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -6.335 -3.430 3.132 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.750 -7.652 3.113 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.527 -6.682 3.999 1.00 0.00 H new ATOM 114 N TRP A 7 -0.075 -2.349 0.170 1.00 0.00 N ATOM 115 CA TRP A 7 1.241 -2.159 -0.429 1.00 0.00 C ATOM 116 C TRP A 7 2.286 -3.027 0.265 1.00 0.00 C ATOM 117 O TRP A 7 1.987 -3.720 1.236 1.00 0.00 O ATOM 118 CB TRP A 7 1.652 -0.688 -0.353 1.00 0.00 C ATOM 119 CG TRP A 7 1.729 -0.164 1.048 1.00 0.00 C ATOM 120 CD1 TRP A 7 2.531 -0.623 2.053 1.00 0.00 C ATOM 121 CD2 TRP A 7 0.972 0.919 1.601 1.00 0.00 C ATOM 122 NE1 TRP A 7 2.319 0.108 3.197 1.00 0.00 N ATOM 123 CE2 TRP A 7 1.367 1.061 2.945 1.00 0.00 C ATOM 124 CE3 TRP A 7 -0.001 1.783 1.091 1.00 0.00 C ATOM 125 CZ2 TRP A 7 0.824 2.032 3.782 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -0.539 2.746 1.923 1.00 0.00 C ATOM 127 CH2 TRP A 7 -0.126 2.864 3.256 1.00 0.00 C ATOM 0 H TRP A 7 -0.482 -1.504 0.572 1.00 0.00 H new ATOM 0 HA TRP A 7 1.182 -2.459 -1.475 1.00 0.00 H new ATOM 0 HB2 TRP A 7 2.623 -0.564 -0.833 1.00 0.00 H new ATOM 0 HB3 TRP A 7 0.938 -0.089 -0.918 1.00 0.00 H new ATOM 0 HD1 TRP A 7 3.230 -1.441 1.962 1.00 0.00 H new ATOM 0 HE1 TRP A 7 2.793 -0.035 4.089 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.327 1.699 0.065 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 1.142 2.125 4.810 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -1.291 3.419 1.539 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -0.566 3.627 3.881 1.00 0.00 H new ATOM 138 N TRP A 8 3.514 -2.980 -0.241 1.00 0.00 N ATOM 139 CA TRP A 8 4.606 -3.758 0.330 1.00 0.00 C ATOM 140 C TRP A 8 5.874 -2.900 0.386 1.00 0.00 C ATOM 141 O TRP A 8 6.070 -2.134 1.329 1.00 0.00 O ATOM 142 CB TRP A 8 4.835 -5.023 -0.508 1.00 0.00 C ATOM 143 CG TRP A 8 5.920 -5.938 -0.002 1.00 0.00 C ATOM 144 CD1 TRP A 8 6.332 -7.095 -0.600 1.00 0.00 C ATOM 145 CD2 TRP A 8 6.669 -5.838 1.226 1.00 0.00 C ATOM 146 NE1 TRP A 8 7.329 -7.683 0.135 1.00 0.00 N ATOM 147 CE2 TRP A 8 7.549 -6.940 1.263 1.00 0.00 C ATOM 148 CE3 TRP A 8 6.705 -4.923 2.287 1.00 0.00 C ATOM 149 CZ2 TRP A 8 8.444 -7.149 2.309 1.00 0.00 C ATOM 150 CZ3 TRP A 8 7.591 -5.137 3.326 1.00 0.00 C ATOM 151 CH2 TRP A 8 8.452 -6.240 3.329 1.00 0.00 C ATOM 0 H TRP A 8 3.777 -2.411 -1.046 1.00 0.00 H new ATOM 0 HA TRP A 8 4.350 -4.062 1.345 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.901 -5.583 -0.554 1.00 0.00 H new ATOM 0 HB3 TRP A 8 5.079 -4.725 -1.528 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.930 -7.490 -1.521 1.00 0.00 H new ATOM 0 HE1 TRP A 8 7.827 -8.537 -0.118 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.051 -4.064 2.293 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 9.109 -8.000 2.314 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.619 -4.440 4.151 1.00 0.00 H new ATOM 0 HH2 TRP A 8 9.136 -6.375 4.154 1.00 0.00 H new ATOM 162 N ARG A 9 6.727 -3.023 -0.625 1.00 0.00 N ATOM 163 CA ARG A 9 7.963 -2.253 -0.679 1.00 0.00 C ATOM 164 C ARG A 9 7.682 -0.749 -0.638 1.00 0.00 C ATOM 165 O ARG A 9 8.297 -0.021 0.142 1.00 0.00 O ATOM 166 CB ARG A 9 8.760 -2.606 -1.937 1.00 0.00 C ATOM 167 CG ARG A 9 9.153 -4.071 -2.017 1.00 0.00 C ATOM 168 CD ARG A 9 10.019 -4.482 -0.837 1.00 0.00 C ATOM 169 NE ARG A 9 10.402 -5.890 -0.903 1.00 0.00 N ATOM 170 CZ ARG A 9 11.159 -6.496 0.009 1.00 0.00 C ATOM 171 NH1 ARG A 9 11.615 -5.821 1.057 1.00 0.00 N ATOM 172 NH2 ARG A 9 11.462 -7.779 -0.127 1.00 0.00 N ATOM 0 H ARG A 9 6.585 -3.649 -1.418 1.00 0.00 H new ATOM 0 HA ARG A 9 8.555 -2.512 0.199 1.00 0.00 H new ATOM 0 HB2 ARG A 9 8.169 -2.349 -2.816 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.662 -1.994 -1.969 1.00 0.00 H new ATOM 0 HG2 ARG A 9 8.255 -4.689 -2.043 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.692 -4.254 -2.946 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.916 -3.863 -0.813 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.479 -4.296 0.091 1.00 0.00 H new ATOM 0 HE ARG A 9 10.070 -6.441 -1.694 1.00 0.00 H new ATOM 0 HH11 ARG A 9 11.386 -4.833 1.166 1.00 0.00 H new ATOM 0 HH12 ARG A 9 12.195 -6.290 1.753 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.115 -8.303 -0.931 1.00 0.00 H new ATOM 0 HH22 ARG A 9 12.042 -8.243 0.572 1.00 0.00 H new ATOM 186 N PRO A 10 6.749 -0.255 -1.476 1.00 0.00 N ATOM 187 CA PRO A 10 6.407 1.169 -1.515 1.00 0.00 C ATOM 188 C PRO A 10 5.494 1.578 -0.363 1.00 0.00 C ATOM 189 O PRO A 10 4.289 1.756 -0.546 1.00 0.00 O ATOM 190 CB PRO A 10 5.683 1.312 -2.851 1.00 0.00 C ATOM 191 CG PRO A 10 5.037 -0.012 -3.067 1.00 0.00 C ATOM 192 CD PRO A 10 5.956 -1.036 -2.450 1.00 0.00 C ATOM 0 HA PRO A 10 7.285 1.807 -1.417 1.00 0.00 H new ATOM 0 HB2 PRO A 10 4.945 2.113 -2.819 1.00 0.00 H new ATOM 0 HB3 PRO A 10 6.378 1.551 -3.656 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.051 -0.044 -2.603 1.00 0.00 H new ATOM 0 HG3 PRO A 10 4.895 -0.207 -4.130 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.396 -1.834 -1.962 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.593 -1.506 -3.200 1.00 0.00 H new