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= -0.105 X(o=-0.11,f=-0.026) 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 -14.782 -0.779 -1.706 1.00 0.00 N ATOM 22 CA GLU A 2 -13.466 -0.910 -2.408 1.00 0.00 C ATOM 23 C GLU A 2 -12.305 0.080 -2.016 1.00 0.00 C ATOM 24 O GLU A 2 -11.145 -0.202 -2.337 1.00 0.00 O ATOM 25 CB GLU A 2 -13.698 -1.050 -3.947 1.00 0.00 C ATOM 26 CG GLU A 2 -12.556 -1.721 -4.742 1.00 0.00 C ATOM 27 CD GLU A 2 -12.890 -1.888 -6.226 1.00 0.00 C ATOM 28 OE1 GLU A 2 -12.604 -1.052 -7.083 1.00 0.00 O ATOM 29 OE2 GLU A 2 -13.539 -3.069 -6.483 1.00 0.00 O ATOM 0 HA GLU A 2 -13.038 -1.832 -2.015 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -14.611 -1.623 -4.107 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -13.868 -0.056 -4.361 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -11.650 -1.124 -4.643 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -12.343 -2.698 -4.309 1.00 0.00 H new ATOM 37 N VAL A 3 -12.576 1.186 -1.290 1.00 0.00 N ATOM 38 CA VAL A 3 -11.552 2.165 -0.826 1.00 0.00 C ATOM 39 C VAL A 3 -10.636 1.542 0.274 1.00 0.00 C ATOM 40 O VAL A 3 -9.413 1.569 0.121 1.00 0.00 O ATOM 41 CB VAL A 3 -12.228 3.512 -0.382 1.00 0.00 C ATOM 42 CG1 VAL A 3 -11.195 4.591 0.007 1.00 0.00 C ATOM 43 CG2 VAL A 3 -13.178 4.136 -1.434 1.00 0.00 C ATOM 0 H VAL A 3 -13.523 1.433 -1.002 1.00 0.00 H new ATOM 0 HA VAL A 3 -10.896 2.410 -1.662 1.00 0.00 H new ATOM 0 HB VAL A 3 -12.820 3.214 0.483 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.715 5.501 0.306 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.588 4.231 0.837 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.552 4.804 -0.847 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.598 5.062 -1.041 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.621 4.349 -2.346 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.984 3.437 -1.656 1.00 0.00 H new ATOM 53 N SER A 4 -11.231 0.975 1.343 1.00 0.00 N ATOM 54 CA SER A 4 -10.484 0.303 2.448 1.00 0.00 C ATOM 55 C SER A 4 -9.464 -0.791 1.986 1.00 0.00 C ATOM 56 O SER A 4 -8.296 -0.731 2.380 1.00 0.00 O ATOM 57 CB SER A 4 -11.509 -0.244 3.469 1.00 0.00 C ATOM 58 OG SER A 4 -10.857 -0.726 4.638 1.00 0.00 O ATOM 0 H SER A 4 -12.243 0.965 1.473 1.00 0.00 H new ATOM 0 HA SER A 4 -9.847 1.054 2.915 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.213 0.543 3.739 1.00 0.00 H new ATOM 0 HB3 SER A 4 -12.088 -1.048 3.014 1.00 0.00 H new ATOM 0 HG SER A 4 -11.526 -1.065 5.269 1.00 0.00 H new ATOM 64 N GLU A 5 -9.903 -1.739 1.128 1.00 0.00 N ATOM 65 CA GLU A 5 -9.031 -2.815 0.571 1.00 0.00 C ATOM 66 C GLU A 5 -7.814 -2.327 -0.279 1.00 0.00 C ATOM 67 O GLU A 5 -6.699 -2.803 -0.051 1.00 0.00 O ATOM 68 CB GLU A 5 -9.877 -3.897 -0.167 1.00 0.00 C ATOM 69 CG GLU A 5 -10.730 -3.435 -1.368 1.00 0.00 C ATOM 70 CD GLU A 5 -11.596 -4.545 -1.965 1.00 0.00 C ATOM 71 OE1 GLU A 5 -11.232 -5.259 -2.900 1.00 0.00 O ATOM 72 OE2 GLU A 5 -12.815 -4.645 -1.345 1.00 0.00 O ATOM 0 H GLU A 5 -10.867 -1.786 0.799 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.561 -3.273 1.441 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -9.198 -4.675 -0.516 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -10.543 -4.358 0.562 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.373 -2.614 -1.052 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -10.071 -3.043 -2.143 1.00 0.00 H new ATOM 80 N ARG A 6 -8.024 -1.384 -1.223 1.00 0.00 N ATOM 81 CA ARG A 6 -6.933 -0.827 -2.075 1.00 0.00 C ATOM 82 C ARG A 6 -5.912 0.076 -1.315 1.00 0.00 C ATOM 83 O ARG A 6 -4.716 -0.051 -1.588 1.00 0.00 O ATOM 84 CB ARG A 6 -7.584 -0.122 -3.301 1.00 0.00 C ATOM 85 CG ARG A 6 -6.619 0.202 -4.467 1.00 0.00 C ATOM 86 CD ARG A 6 -7.302 0.971 -5.618 1.00 0.00 C ATOM 87 NE ARG A 6 -6.337 1.265 -6.705 1.00 0.00 N ATOM 88 CZ ARG A 6 -6.641 1.924 -7.840 1.00 0.00 C ATOM 89 NH1 ARG A 6 -7.854 2.395 -8.126 1.00 0.00 N ATOM 90 NH2 ARG A 6 -5.678 2.115 -8.724 1.00 0.00 N ATOM 0 H ARG A 6 -8.942 -0.986 -1.420 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.310 -1.655 -2.415 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.386 -0.756 -3.680 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.044 0.807 -2.963 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.785 0.792 -4.088 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.202 -0.727 -4.855 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.131 0.383 -6.012 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.723 1.902 -5.239 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.376 0.946 -6.585 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.620 2.265 -7.466 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.016 2.886 -9.005 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.738 1.767 -8.537 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.875 2.610 -9.594 1.00 0.00 H new ATOM 103 N VAL A 7 -6.342 0.961 -0.382 1.00 0.00 N ATOM 104 CA VAL A 7 -5.421 1.823 0.429 1.00 0.00 C ATOM 105 C VAL A 7 -4.409 0.944 1.257 1.00 0.00 C ATOM 106 O VAL A 7 -3.214 1.249 1.259 1.00 0.00 O ATOM 107 CB VAL A 7 -6.260 2.843 1.282 1.00 0.00 C ATOM 108 CG1 VAL A 7 -5.419 3.656 2.295 1.00 0.00 C ATOM 109 CG2 VAL A 7 -7.031 3.870 0.412 1.00 0.00 C ATOM 0 H VAL A 7 -7.328 1.103 -0.165 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.792 2.425 -0.227 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.955 2.198 1.820 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.069 4.337 2.844 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.933 2.975 2.994 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.661 4.230 1.761 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.591 4.546 1.058 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.323 4.443 -0.187 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.721 3.343 -0.247 1.00 0.00 H new ATOM 119 N HIS A 8 -4.891 -0.136 1.921 1.00 0.00 N ATOM 120 CA HIS A 8 -4.071 -1.095 2.697 1.00 0.00 C ATOM 121 C HIS A 8 -2.922 -1.749 1.867 1.00 0.00 C ATOM 122 O HIS A 8 -1.767 -1.731 2.302 1.00 0.00 O ATOM 123 CB HIS A 8 -5.037 -2.187 3.235 1.00 0.00 C ATOM 124 CG HIS A 8 -4.531 -2.821 4.521 1.00 0.00 C ATOM 125 ND1 HIS A 8 -5.204 -2.817 5.740 1.00 0.00 N ATOM 126 CD2 HIS A 8 -3.334 -3.535 4.611 1.00 0.00 C ATOM 127 CE1 HIS A 8 -4.309 -3.558 6.475 1.00 0.00 C ATOM 128 NE2 HIS A 8 -3.164 -4.029 5.890 1.00 0.00 N ATOM 0 H HIS A 8 -5.884 -0.368 1.931 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.572 -0.556 3.503 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -6.018 -1.746 3.411 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.166 -2.960 2.478 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.640 -3.680 3.796 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.509 -3.769 7.515 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -2.405 -4.584 6.285 1.00 0.00 H new ATOM 136 N VAL A 9 -3.258 -2.303 0.678 1.00 0.00 N ATOM 137 CA VAL A 9 -2.275 -2.942 -0.237 1.00 0.00 C ATOM 138 C VAL A 9 -1.246 -1.936 -0.872 1.00 0.00 C ATOM 139 O VAL A 9 -0.094 -2.322 -1.089 1.00 0.00 O ATOM 140 CB VAL A 9 -2.981 -3.891 -1.268 1.00 0.00 C ATOM 141 CG1 VAL A 9 -3.928 -4.942 -0.641 1.00 0.00 C ATOM 142 CG2 VAL A 9 -3.713 -3.214 -2.446 1.00 0.00 C ATOM 0 H VAL A 9 -4.215 -2.321 0.324 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.644 -3.583 0.378 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.105 -4.392 -1.680 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.369 -5.551 -1.430 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.364 -5.581 0.038 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -4.719 -4.435 -0.089 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.158 -3.977 -3.085 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -4.496 -2.561 -2.061 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.002 -2.625 -3.026 1.00 0.00 H new ATOM 152 N TYR A 10 -1.649 -0.672 -1.156 1.00 0.00 N ATOM 153 CA TYR A 10 -0.752 0.382 -1.709 1.00 0.00 C ATOM 154 C TYR A 10 0.328 0.858 -0.680 1.00 0.00 C ATOM 155 O TYR A 10 1.483 1.014 -1.077 1.00 0.00 O ATOM 156 CB TYR A 10 -1.621 1.565 -2.246 1.00 0.00 C ATOM 157 CG TYR A 10 -0.857 2.562 -3.140 1.00 0.00 C ATOM 158 CD1 TYR A 10 -0.676 2.296 -4.502 1.00 0.00 C ATOM 159 CD2 TYR A 10 -0.326 3.738 -2.596 1.00 0.00 C ATOM 160 CE1 TYR A 10 0.028 3.191 -5.306 1.00 0.00 C ATOM 161 CE2 TYR A 10 0.377 4.631 -3.401 1.00 0.00 C ATOM 162 CZ TYR A 10 0.555 4.358 -4.755 1.00 0.00 C ATOM 163 OH TYR A 10 1.250 5.238 -5.545 1.00 0.00 O ATOM 0 H TYR A 10 -2.606 -0.351 -1.009 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.186 -0.046 -2.537 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.459 1.157 -2.811 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.042 2.105 -1.398 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.084 1.393 -4.932 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.462 3.954 -1.547 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.165 2.980 -6.356 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.784 5.536 -2.975 1.00 0.00 H new ATOM 0 HH TYR A 10 1.547 5.999 -5.004 1.00 0.00 H new ATOM 173 N HIS A 11 -0.033 1.094 0.604 1.00 0.00 N ATOM 174 CA HIS A 11 0.924 1.504 1.674 1.00 0.00 C ATOM 175 C HIS A 11 2.005 0.433 2.019 1.00 0.00 C ATOM 176 O HIS A 11 3.157 0.817 2.248 1.00 0.00 O ATOM 177 CB HIS A 11 0.137 1.964 2.931 1.00 0.00 C ATOM 178 CG HIS A 11 -0.333 3.420 2.870 1.00 0.00 C ATOM 179 ND1 HIS A 11 0.142 4.421 3.716 1.00 0.00 N ATOM 180 CD2 HIS A 11 -1.329 3.929 2.016 1.00 0.00 C ATOM 181 CE1 HIS A 11 -0.636 5.465 3.275 1.00 0.00 C ATOM 182 NE2 HIS A 11 -1.538 5.271 2.265 1.00 0.00 N ATOM 0 H HIS A 11 -0.995 1.007 0.933 1.00 0.00 H new ATOM 0 HA HIS A 11 1.498 2.342 1.278 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.731 1.317 3.061 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.767 1.832 3.811 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.856 3.351 1.271 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.535 6.441 3.727 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.180 5.929 1.823 1.00 0.00 H new ATOM 190 N ILE A 12 1.659 -0.877 2.067 1.00 0.00 N ATOM 191 CA ILE A 12 2.639 -1.982 2.333 1.00 0.00 C ATOM 192 C ILE A 12 3.702 -2.018 1.172 1.00 0.00 C ATOM 193 O ILE A 12 4.901 -2.018 1.461 1.00 0.00 O ATOM 194 CB ILE A 12 1.909 -3.350 2.609 1.00 0.00 C ATOM 195 CG1 ILE A 12 1.019 -3.298 3.892 1.00 0.00 C ATOM 196 CG2 ILE A 12 2.895 -4.545 2.716 1.00 0.00 C ATOM 197 CD1 ILE A 12 0.064 -4.486 4.092 1.00 0.00 C ATOM 0 H ILE A 12 0.704 -1.205 1.925 1.00 0.00 H new ATOM 0 HA ILE A 12 3.189 -1.789 3.254 1.00 0.00 H new ATOM 0 HB ILE A 12 1.268 -3.511 1.742 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.672 -3.231 4.762 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.429 -2.382 3.865 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.337 -5.461 2.907 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.448 -4.645 1.782 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.593 -4.369 3.534 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.504 -4.346 5.012 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.623 -4.547 3.248 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.640 -5.409 4.159 1.00 0.00 H new ATOM 209 N LEU A 13 3.264 -2.024 -0.110 1.00 0.00 N ATOM 210 CA LEU A 13 4.168 -2.001 -1.294 1.00 0.00 C ATOM 211 C LEU A 13 5.040 -0.702 -1.383 1.00 0.00 C ATOM 212 O LEU A 13 6.236 -0.823 -1.657 1.00 0.00 O ATOM 213 CB LEU A 13 3.333 -2.188 -2.602 1.00 0.00 C ATOM 214 CG LEU A 13 2.668 -3.579 -2.815 1.00 0.00 C ATOM 215 CD1 LEU A 13 1.630 -3.522 -3.953 1.00 0.00 C ATOM 216 CD2 LEU A 13 3.696 -4.696 -3.094 1.00 0.00 C ATOM 0 H LEU A 13 2.274 -2.045 -0.356 1.00 0.00 H new ATOM 0 HA LEU A 13 4.866 -2.830 -1.176 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.549 -1.431 -2.616 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.985 -1.989 -3.453 1.00 0.00 H new ATOM 0 HG LEU A 13 2.166 -3.827 -1.880 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.179 -4.506 -4.083 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.855 -2.797 -3.703 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.121 -3.223 -4.879 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.175 -5.643 -3.234 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.260 -4.455 -3.995 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.380 -4.780 -2.250 1.00 0.00 H new ATOM 228 N LYS A 14 4.480 0.508 -1.119 1.00 0.00 N ATOM 229 CA LYS A 14 5.239 1.794 -1.135 1.00 0.00 C ATOM 230 C LYS A 14 6.463 1.840 -0.164 1.00 0.00 C ATOM 231 O LYS A 14 7.559 2.208 -0.593 1.00 0.00 O ATOM 232 CB LYS A 14 4.224 2.949 -0.895 1.00 0.00 C ATOM 233 CG LYS A 14 4.771 4.371 -1.155 1.00 0.00 C ATOM 234 CD LYS A 14 3.695 5.461 -0.987 1.00 0.00 C ATOM 235 CE LYS A 14 4.228 6.875 -1.279 1.00 0.00 C ATOM 236 NZ LYS A 14 3.171 7.891 -1.126 1.00 0.00 N ATOM 0 H LYS A 14 3.493 0.623 -0.889 1.00 0.00 H new ATOM 0 HA LYS A 14 5.708 1.905 -2.113 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.357 2.788 -1.535 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.873 2.895 0.136 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.595 4.570 -0.469 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.178 4.420 -2.165 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.860 5.247 -1.655 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.306 5.427 0.031 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.053 7.101 -0.603 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.627 6.913 -2.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.563 8.833 -1.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.396 7.688 -1.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.808 7.870 -0.152 1.00 0.00 H new ATOM 249 N HIS A 15 6.263 1.450 1.112 1.00 0.00 N ATOM 250 CA HIS A 15 7.335 1.390 2.149 1.00 0.00 C ATOM 251 C HIS A 15 8.503 0.399 1.825 1.00 0.00 C ATOM 252 O HIS A 15 9.667 0.750 2.035 1.00 0.00 O ATOM 253 CB HIS A 15 6.664 1.111 3.524 1.00 0.00 C ATOM 254 CG HIS A 15 7.617 1.124 4.720 1.00 0.00 C ATOM 255 ND1 HIS A 15 7.898 2.249 5.490 1.00 0.00 N ATOM 256 CD2 HIS A 15 8.319 0.002 5.197 1.00 0.00 C ATOM 257 CE1 HIS A 15 8.768 1.677 6.388 1.00 0.00 C ATOM 258 NE2 HIS A 15 9.083 0.347 6.294 1.00 0.00 N ATOM 0 H HIS A 15 5.349 1.164 1.463 1.00 0.00 H new ATOM 0 HA HIS A 15 7.840 2.356 2.171 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.886 1.856 3.690 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.171 0.140 3.481 1.00 0.00 H new ATOM 0 HD2 HIS A 15 8.268 -0.987 4.767 1.00 0.00 H new ATOM 0 HE1 HIS A 15 9.205 2.279 7.171 1.00 0.00 H new ATOM 0 HE2 HIS A 15 9.703 -0.224 6.869 1.00 0.00 H new