USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 122 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -0.173 X(o=-0.17,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 21 N GLU A 2 -14.741 0.214 -1.470 1.00 0.00 N ATOM 22 CA GLU A 2 -13.690 0.673 -2.425 1.00 0.00 C ATOM 23 C GLU A 2 -12.511 1.522 -1.849 1.00 0.00 C ATOM 24 O GLU A 2 -11.364 1.327 -2.264 1.00 0.00 O ATOM 25 CB GLU A 2 -14.406 1.405 -3.604 1.00 0.00 C ATOM 26 CG GLU A 2 -13.556 1.554 -4.887 1.00 0.00 C ATOM 27 CD GLU A 2 -14.305 2.276 -6.010 1.00 0.00 C ATOM 28 OE1 GLU A 2 -14.248 3.493 -6.188 1.00 0.00 O ATOM 29 OE2 GLU A 2 -15.039 1.414 -6.784 1.00 0.00 O ATOM 0 HA GLU A 2 -13.168 -0.227 -2.749 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -15.318 0.861 -3.850 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -14.707 2.397 -3.268 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -12.644 2.103 -4.652 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -13.253 0.566 -5.234 1.00 0.00 H new ATOM 37 N VAL A 3 -12.791 2.446 -0.910 1.00 0.00 N ATOM 38 CA VAL A 3 -11.763 3.292 -0.240 1.00 0.00 C ATOM 39 C VAL A 3 -10.845 2.419 0.674 1.00 0.00 C ATOM 40 O VAL A 3 -9.626 2.447 0.500 1.00 0.00 O ATOM 41 CB VAL A 3 -12.434 4.502 0.502 1.00 0.00 C ATOM 42 CG1 VAL A 3 -11.396 5.450 1.136 1.00 0.00 C ATOM 43 CG2 VAL A 3 -13.373 5.359 -0.382 1.00 0.00 C ATOM 0 H VAL A 3 -13.740 2.634 -0.587 1.00 0.00 H new ATOM 0 HA VAL A 3 -11.108 3.732 -0.992 1.00 0.00 H new ATOM 0 HB VAL A 3 -13.035 4.018 1.272 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.910 6.270 1.637 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.797 4.900 1.862 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.746 5.851 0.358 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.792 6.171 0.213 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.808 5.774 -1.217 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -14.181 4.736 -0.765 1.00 0.00 H new ATOM 53 N SER A 4 -11.437 1.641 1.603 1.00 0.00 N ATOM 54 CA SER A 4 -10.691 0.722 2.515 1.00 0.00 C ATOM 55 C SER A 4 -9.723 -0.276 1.797 1.00 0.00 C ATOM 56 O SER A 4 -8.548 -0.350 2.170 1.00 0.00 O ATOM 57 CB SER A 4 -11.688 -0.040 3.420 1.00 0.00 C ATOM 58 OG SER A 4 -12.450 0.850 4.229 1.00 0.00 O ATOM 0 H SER A 4 -12.446 1.625 1.750 1.00 0.00 H new ATOM 0 HA SER A 4 -10.041 1.360 3.114 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.360 -0.635 2.801 1.00 0.00 H new ATOM 0 HB3 SER A 4 -11.142 -0.735 4.058 1.00 0.00 H new ATOM 0 HG SER A 4 -13.070 0.335 4.786 1.00 0.00 H new ATOM 64 N GLU A 5 -10.210 -0.991 0.756 1.00 0.00 N ATOM 65 CA GLU A 5 -9.384 -1.945 -0.047 1.00 0.00 C ATOM 66 C GLU A 5 -8.153 -1.318 -0.776 1.00 0.00 C ATOM 67 O GLU A 5 -7.063 -1.894 -0.709 1.00 0.00 O ATOM 68 CB GLU A 5 -10.273 -2.801 -1.001 1.00 0.00 C ATOM 69 CG GLU A 5 -11.045 -2.065 -2.115 1.00 0.00 C ATOM 70 CD GLU A 5 -12.065 -2.954 -2.828 1.00 0.00 C ATOM 71 OE1 GLU A 5 -13.241 -3.053 -2.476 1.00 0.00 O ATOM 72 OE2 GLU A 5 -11.518 -3.620 -3.895 1.00 0.00 O ATOM 0 H GLU A 5 -11.179 -0.929 0.444 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.931 -2.610 0.688 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -9.635 -3.549 -1.473 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -10.998 -3.340 -0.391 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.559 -1.205 -1.685 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -10.335 -1.679 -2.846 1.00 0.00 H new ATOM 80 N ARG A 6 -8.322 -0.152 -1.439 1.00 0.00 N ATOM 81 CA ARG A 6 -7.208 0.558 -2.129 1.00 0.00 C ATOM 82 C ARG A 6 -6.166 1.195 -1.157 1.00 0.00 C ATOM 83 O ARG A 6 -4.973 1.074 -1.442 1.00 0.00 O ATOM 84 CB ARG A 6 -7.792 1.592 -3.136 1.00 0.00 C ATOM 85 CG ARG A 6 -6.766 2.094 -4.182 1.00 0.00 C ATOM 86 CD ARG A 6 -7.231 3.317 -5.005 1.00 0.00 C ATOM 87 NE ARG A 6 -6.194 3.774 -5.968 1.00 0.00 N ATOM 88 CZ ARG A 6 -5.161 4.591 -5.671 1.00 0.00 C ATOM 89 NH1 ARG A 6 -4.935 5.098 -4.460 1.00 0.00 N ATOM 90 NH2 ARG A 6 -4.318 4.903 -6.638 1.00 0.00 N ATOM 0 H ARG A 6 -9.221 0.323 -1.514 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.637 -0.190 -2.680 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.637 1.141 -3.657 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.179 2.447 -2.581 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.839 2.349 -3.669 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.536 1.278 -4.867 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.141 3.063 -5.548 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.481 4.134 -4.328 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.269 3.444 -6.930 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.563 4.874 -3.688 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -4.134 5.710 -4.305 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.458 4.529 -7.577 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -3.527 5.518 -6.446 1.00 0.00 H new ATOM 103 N VAL A 7 -6.573 1.848 -0.039 1.00 0.00 N ATOM 104 CA VAL A 7 -5.634 2.441 0.971 1.00 0.00 C ATOM 105 C VAL A 7 -4.608 1.374 1.506 1.00 0.00 C ATOM 106 O VAL A 7 -3.410 1.666 1.554 1.00 0.00 O ATOM 107 CB VAL A 7 -6.466 3.184 2.081 1.00 0.00 C ATOM 108 CG1 VAL A 7 -5.637 3.635 3.305 1.00 0.00 C ATOM 109 CG2 VAL A 7 -7.193 4.444 1.542 1.00 0.00 C ATOM 0 H VAL A 7 -7.557 1.983 0.195 1.00 0.00 H new ATOM 0 HA VAL A 7 -5.003 3.196 0.503 1.00 0.00 H new ATOM 0 HB VAL A 7 -7.183 2.425 2.394 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.288 4.138 4.020 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -5.183 2.764 3.778 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.855 4.321 2.982 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.751 4.916 2.351 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.459 5.147 1.149 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.881 4.155 0.747 1.00 0.00 H new ATOM 119 N HIS A 8 -5.081 0.155 1.864 1.00 0.00 N ATOM 120 CA HIS A 8 -4.238 -0.969 2.332 1.00 0.00 C ATOM 121 C HIS A 8 -3.146 -1.392 1.299 1.00 0.00 C ATOM 122 O HIS A 8 -1.964 -1.432 1.648 1.00 0.00 O ATOM 123 CB HIS A 8 -5.179 -2.165 2.656 1.00 0.00 C ATOM 124 CG HIS A 8 -4.595 -3.079 3.723 1.00 0.00 C ATOM 125 ND1 HIS A 8 -5.241 -3.454 4.899 1.00 0.00 N ATOM 126 CD2 HIS A 8 -3.337 -3.684 3.628 1.00 0.00 C ATOM 127 CE1 HIS A 8 -4.270 -4.278 5.419 1.00 0.00 C ATOM 128 NE2 HIS A 8 -3.099 -4.476 4.735 1.00 0.00 N ATOM 0 H HIS A 8 -6.074 -0.077 1.835 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.691 -0.646 3.218 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -6.144 -1.786 2.992 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.361 -2.739 1.747 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.649 -3.551 2.806 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.431 -4.769 6.367 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -2.286 -5.044 4.974 1.00 0.00 H new ATOM 136 N VAL A 9 -3.555 -1.675 0.041 1.00 0.00 N ATOM 137 CA VAL A 9 -2.631 -2.093 -1.049 1.00 0.00 C ATOM 138 C VAL A 9 -1.613 -0.983 -1.504 1.00 0.00 C ATOM 139 O VAL A 9 -0.488 -1.322 -1.885 1.00 0.00 O ATOM 140 CB VAL A 9 -3.407 -2.779 -2.230 1.00 0.00 C ATOM 141 CG1 VAL A 9 -4.385 -3.901 -1.805 1.00 0.00 C ATOM 142 CG2 VAL A 9 -4.141 -1.839 -3.212 1.00 0.00 C ATOM 0 H VAL A 9 -4.531 -1.622 -0.251 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.982 -2.856 -0.620 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.566 -3.219 -2.766 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.872 -4.313 -2.689 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.833 -4.690 -1.294 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.139 -3.491 -1.133 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.637 -2.431 -3.981 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -4.883 -1.254 -2.669 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.421 -1.168 -3.680 1.00 0.00 H new ATOM 152 N TYR A 10 -2.002 0.314 -1.461 1.00 0.00 N ATOM 153 CA TYR A 10 -1.125 1.466 -1.813 1.00 0.00 C ATOM 154 C TYR A 10 0.041 1.660 -0.783 1.00 0.00 C ATOM 155 O TYR A 10 1.178 1.871 -1.211 1.00 0.00 O ATOM 156 CB TYR A 10 -2.031 2.724 -1.998 1.00 0.00 C ATOM 157 CG TYR A 10 -1.420 3.878 -2.813 1.00 0.00 C ATOM 158 CD1 TYR A 10 -1.175 3.724 -4.184 1.00 0.00 C ATOM 159 CD2 TYR A 10 -1.174 5.116 -2.211 1.00 0.00 C ATOM 160 CE1 TYR A 10 -0.675 4.787 -4.934 1.00 0.00 C ATOM 161 CE2 TYR A 10 -0.674 6.178 -2.962 1.00 0.00 C ATOM 162 CZ TYR A 10 -0.425 6.013 -4.323 1.00 0.00 C ATOM 163 OH TYR A 10 0.061 7.062 -5.062 1.00 0.00 O ATOM 0 H TYR A 10 -2.941 0.597 -1.179 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.609 1.276 -2.754 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.957 2.413 -2.482 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.299 3.103 -1.012 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.375 2.776 -4.662 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.373 5.250 -1.158 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.481 4.660 -5.989 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.479 7.129 -2.489 1.00 0.00 H new ATOM 0 HH TYR A 10 0.178 7.844 -4.483 1.00 0.00 H new ATOM 173 N HIS A 11 -0.232 1.579 0.543 1.00 0.00 N ATOM 174 CA HIS A 11 0.801 1.689 1.618 1.00 0.00 C ATOM 175 C HIS A 11 1.860 0.533 1.596 1.00 0.00 C ATOM 176 O HIS A 11 3.031 0.797 1.888 1.00 0.00 O ATOM 177 CB HIS A 11 0.113 1.832 3.001 1.00 0.00 C ATOM 178 CG HIS A 11 -0.234 3.285 3.333 1.00 0.00 C ATOM 179 ND1 HIS A 11 0.477 4.067 4.241 1.00 0.00 N ATOM 180 CD2 HIS A 11 -1.278 4.026 2.753 1.00 0.00 C ATOM 181 CE1 HIS A 11 -0.234 5.237 4.120 1.00 0.00 C ATOM 182 NE2 HIS A 11 -1.299 5.309 3.263 1.00 0.00 N ATOM 0 H HIS A 11 -1.175 1.435 0.904 1.00 0.00 H new ATOM 0 HA HIS A 11 1.378 2.592 1.419 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.797 1.232 3.015 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.770 1.433 3.774 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.967 3.646 2.013 1.00 0.00 H new ATOM 0 HE1 HIS A 11 0.048 6.102 4.702 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -1.927 6.086 3.060 1.00 0.00 H new ATOM 190 N ILE A 12 1.468 -0.726 1.259 1.00 0.00 N ATOM 191 CA ILE A 12 2.403 -1.896 1.146 1.00 0.00 C ATOM 192 C ILE A 12 3.508 -1.597 0.062 1.00 0.00 C ATOM 193 O ILE A 12 4.686 -1.851 0.327 1.00 0.00 O ATOM 194 CB ILE A 12 1.608 -3.238 0.917 1.00 0.00 C ATOM 195 CG1 ILE A 12 0.701 -3.613 2.132 1.00 0.00 C ATOM 196 CG2 ILE A 12 2.531 -4.445 0.590 1.00 0.00 C ATOM 197 CD1 ILE A 12 -0.349 -4.705 1.864 1.00 0.00 C ATOM 0 H ILE A 12 0.497 -0.965 1.057 1.00 0.00 H new ATOM 0 HA ILE A 12 2.932 -2.042 2.088 1.00 0.00 H new ATOM 0 HB ILE A 12 0.979 -3.037 0.050 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.340 -3.941 2.952 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.186 -2.714 2.470 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.924 -5.338 0.443 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.095 -4.236 -0.319 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.223 -4.608 1.416 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.923 -4.888 2.772 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.020 -4.377 1.070 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.152 -5.624 1.560 1.00 0.00 H new ATOM 209 N LEU A 13 3.127 -1.062 -1.125 1.00 0.00 N ATOM 210 CA LEU A 13 4.074 -0.677 -2.212 1.00 0.00 C ATOM 211 C LEU A 13 5.112 0.402 -1.744 1.00 0.00 C ATOM 212 O LEU A 13 6.297 0.232 -2.036 1.00 0.00 O ATOM 213 CB LEU A 13 3.282 -0.178 -3.463 1.00 0.00 C ATOM 214 CG LEU A 13 2.387 -1.222 -4.192 1.00 0.00 C ATOM 215 CD1 LEU A 13 1.416 -0.525 -5.166 1.00 0.00 C ATOM 216 CD2 LEU A 13 3.210 -2.294 -4.935 1.00 0.00 C ATOM 0 H LEU A 13 2.151 -0.883 -1.360 1.00 0.00 H new ATOM 0 HA LEU A 13 4.644 -1.567 -2.481 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.650 0.654 -3.154 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.999 0.216 -4.183 1.00 0.00 H new ATOM 0 HG LEU A 13 1.813 -1.734 -3.419 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.800 -1.274 -5.664 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.775 0.161 -4.612 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.985 0.031 -5.911 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.535 -2.996 -5.425 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.841 -1.814 -5.683 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.836 -2.831 -4.222 1.00 0.00 H new ATOM 228 N LYS A 14 4.681 1.462 -1.007 1.00 0.00 N ATOM 229 CA LYS A 14 5.574 2.531 -0.455 1.00 0.00 C ATOM 230 C LYS A 14 6.770 2.004 0.401 1.00 0.00 C ATOM 231 O LYS A 14 7.907 2.433 0.190 1.00 0.00 O ATOM 232 CB LYS A 14 4.764 3.554 0.395 1.00 0.00 C ATOM 233 CG LYS A 14 3.640 4.331 -0.320 1.00 0.00 C ATOM 234 CD LYS A 14 2.892 5.281 0.637 1.00 0.00 C ATOM 235 CE LYS A 14 1.649 5.912 -0.009 1.00 0.00 C ATOM 236 NZ LYS A 14 0.987 6.866 0.897 1.00 0.00 N ATOM 0 H LYS A 14 3.698 1.604 -0.775 1.00 0.00 H new ATOM 0 HA LYS A 14 6.000 3.010 -1.337 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.323 3.020 1.236 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.465 4.279 0.810 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.064 4.906 -1.143 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.933 3.625 -0.756 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.593 4.731 1.529 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.569 6.071 0.961 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.937 6.423 -0.928 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.946 5.127 -0.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.153 7.271 0.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.690 6.373 1.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.650 7.629 1.143 1.00 0.00 H new ATOM 249 N HIS A 15 6.495 1.085 1.352 1.00 0.00 N ATOM 250 CA HIS A 15 7.531 0.449 2.218 1.00 0.00 C ATOM 251 C HIS A 15 8.570 -0.433 1.445 1.00 0.00 C ATOM 252 O HIS A 15 9.755 -0.401 1.787 1.00 0.00 O ATOM 253 CB HIS A 15 6.806 -0.322 3.357 1.00 0.00 C ATOM 254 CG HIS A 15 7.731 -0.942 4.405 1.00 0.00 C ATOM 255 ND1 HIS A 15 8.121 -0.315 5.584 1.00 0.00 N ATOM 256 CD2 HIS A 15 8.290 -2.230 4.313 1.00 0.00 C ATOM 257 CE1 HIS A 15 8.901 -1.318 6.109 1.00 0.00 C ATOM 258 NE2 HIS A 15 9.064 -2.494 5.425 1.00 0.00 N ATOM 0 H HIS A 15 5.549 0.758 1.547 1.00 0.00 H new ATOM 0 HA HIS A 15 8.151 1.238 2.643 1.00 0.00 H new ATOM 0 HB2 HIS A 15 6.119 0.360 3.858 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.202 -1.113 2.913 1.00 0.00 H new ATOM 0 HD2 HIS A 15 8.136 -2.913 3.491 1.00 0.00 H new ATOM 0 HE1 HIS A 15 9.387 -1.179 7.063 1.00 0.00 H new ATOM 0 HE2 HIS A 15 9.603 -3.326 5.668 1.00 0.00 H new