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= -0.117 X(o=-0.12,f=-0.023) 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 -14.363 -0.396 -1.962 1.00 0.00 N ATOM 22 CA GLU A 2 -13.352 0.216 -2.880 1.00 0.00 C ATOM 23 C GLU A 2 -12.239 1.086 -2.206 1.00 0.00 C ATOM 24 O GLU A 2 -11.068 0.978 -2.587 1.00 0.00 O ATOM 25 CB GLU A 2 -14.037 0.880 -4.113 1.00 0.00 C ATOM 26 CG GLU A 2 -13.116 1.120 -5.328 1.00 0.00 C ATOM 27 CD GLU A 2 -13.853 1.764 -6.505 1.00 0.00 C ATOM 28 OE1 GLU A 2 -13.910 2.980 -6.685 1.00 0.00 O ATOM 29 OE2 GLU A 2 -14.436 0.832 -7.326 1.00 0.00 O ATOM 0 HA GLU A 2 -12.761 -0.622 -3.250 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -14.870 0.251 -4.428 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -14.459 1.836 -3.803 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -12.286 1.760 -5.029 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -12.687 0.170 -5.648 1.00 0.00 H new ATOM 37 N VAL A 3 -12.593 1.920 -1.213 1.00 0.00 N ATOM 38 CA VAL A 3 -11.649 2.777 -0.448 1.00 0.00 C ATOM 39 C VAL A 3 -10.747 1.917 0.489 1.00 0.00 C ATOM 40 O VAL A 3 -9.522 1.989 0.371 1.00 0.00 O ATOM 41 CB VAL A 3 -12.434 3.920 0.292 1.00 0.00 C ATOM 42 CG1 VAL A 3 -11.506 4.869 1.078 1.00 0.00 C ATOM 43 CG2 VAL A 3 -13.316 4.792 -0.634 1.00 0.00 C ATOM 0 H VAL A 3 -13.561 2.025 -0.908 1.00 0.00 H new ATOM 0 HA VAL A 3 -10.963 3.272 -1.136 1.00 0.00 H new ATOM 0 HB VAL A 3 -13.082 3.370 0.974 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -12.103 5.638 1.568 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.957 4.301 1.830 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.801 5.339 0.392 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.822 5.555 -0.042 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.690 5.272 -1.386 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -14.058 4.164 -1.126 1.00 0.00 H new ATOM 53 N SER A 4 -11.354 1.109 1.382 1.00 0.00 N ATOM 54 CA SER A 4 -10.608 0.215 2.319 1.00 0.00 C ATOM 55 C SER A 4 -9.600 -0.763 1.633 1.00 0.00 C ATOM 56 O SER A 4 -8.438 -0.819 2.043 1.00 0.00 O ATOM 57 CB SER A 4 -11.603 -0.558 3.216 1.00 0.00 C ATOM 58 OG SER A 4 -12.364 0.329 4.030 1.00 0.00 O ATOM 0 H SER A 4 -12.367 1.051 1.481 1.00 0.00 H new ATOM 0 HA SER A 4 -9.987 0.874 2.926 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.274 -1.149 2.593 1.00 0.00 H new ATOM 0 HB3 SER A 4 -11.057 -1.258 3.849 1.00 0.00 H new ATOM 0 HG SER A 4 -12.985 -0.188 4.585 1.00 0.00 H new ATOM 64 N GLU A 5 -10.044 -1.479 0.576 1.00 0.00 N ATOM 65 CA GLU A 5 -9.182 -2.416 -0.203 1.00 0.00 C ATOM 66 C GLU A 5 -7.952 -1.769 -0.915 1.00 0.00 C ATOM 67 O GLU A 5 -6.844 -2.297 -0.790 1.00 0.00 O ATOM 68 CB GLU A 5 -10.039 -3.293 -1.165 1.00 0.00 C ATOM 69 CG GLU A 5 -10.906 -2.566 -2.218 1.00 0.00 C ATOM 70 CD GLU A 5 -11.735 -3.522 -3.077 1.00 0.00 C ATOM 71 OE1 GLU A 5 -11.328 -4.010 -4.131 1.00 0.00 O ATOM 72 OE2 GLU A 5 -12.973 -3.764 -2.539 1.00 0.00 O ATOM 0 H GLU A 5 -11.004 -1.429 0.235 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.722 -3.065 0.543 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -9.366 -3.968 -1.693 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -10.699 -3.912 -0.557 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.575 -1.870 -1.711 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -10.260 -1.973 -2.865 1.00 0.00 H new ATOM 80 N ARG A 6 -8.142 -0.635 -1.623 1.00 0.00 N ATOM 81 CA ARG A 6 -7.038 0.096 -2.308 1.00 0.00 C ATOM 82 C ARG A 6 -6.004 0.769 -1.350 1.00 0.00 C ATOM 83 O ARG A 6 -4.810 0.708 -1.653 1.00 0.00 O ATOM 84 CB ARG A 6 -7.672 1.095 -3.320 1.00 0.00 C ATOM 85 CG ARG A 6 -6.698 1.679 -4.371 1.00 0.00 C ATOM 86 CD ARG A 6 -7.364 2.715 -5.304 1.00 0.00 C ATOM 87 NE ARG A 6 -6.404 3.298 -6.276 1.00 0.00 N ATOM 88 CZ ARG A 6 -6.154 2.814 -7.510 1.00 0.00 C ATOM 89 NH1 ARG A 6 -6.739 1.731 -8.019 1.00 0.00 N ATOM 90 NH2 ARG A 6 -5.273 3.451 -8.259 1.00 0.00 N ATOM 0 H ARG A 6 -9.056 -0.198 -1.739 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.428 -0.635 -2.839 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.485 0.590 -3.843 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.115 1.920 -2.762 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.858 2.148 -3.858 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.291 0.866 -4.972 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.182 2.240 -5.845 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.800 3.514 -4.704 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.892 4.132 -5.987 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.423 1.214 -7.467 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -6.503 1.419 -8.961 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.805 4.283 -7.900 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.061 3.111 -9.197 1.00 0.00 H new ATOM 103 N VAL A 7 -6.423 1.392 -0.221 1.00 0.00 N ATOM 104 CA VAL A 7 -5.491 2.013 0.776 1.00 0.00 C ATOM 105 C VAL A 7 -4.492 0.942 1.356 1.00 0.00 C ATOM 106 O VAL A 7 -3.293 1.221 1.431 1.00 0.00 O ATOM 107 CB VAL A 7 -6.312 2.802 1.859 1.00 0.00 C ATOM 108 CG1 VAL A 7 -5.449 3.347 3.021 1.00 0.00 C ATOM 109 CG2 VAL A 7 -7.090 4.009 1.273 1.00 0.00 C ATOM 0 H VAL A 7 -7.407 1.482 0.031 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.855 2.751 0.287 1.00 0.00 H new ATOM 0 HB VAL A 7 -7.005 2.050 2.237 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.085 3.879 3.728 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.957 2.518 3.529 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.696 4.029 2.626 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.636 4.512 2.071 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.388 4.708 0.817 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.793 3.657 0.518 1.00 0.00 H new ATOM 119 N HIS A 8 -4.989 -0.262 1.732 1.00 0.00 N ATOM 120 CA HIS A 8 -4.182 -1.395 2.244 1.00 0.00 C ATOM 121 C HIS A 8 -3.040 -1.838 1.278 1.00 0.00 C ATOM 122 O HIS A 8 -1.886 -1.942 1.703 1.00 0.00 O ATOM 123 CB HIS A 8 -5.163 -2.574 2.498 1.00 0.00 C ATOM 124 CG HIS A 8 -4.667 -3.510 3.588 1.00 0.00 C ATOM 125 ND1 HIS A 8 -5.345 -3.801 4.769 1.00 0.00 N ATOM 126 CD2 HIS A 8 -3.475 -4.234 3.502 1.00 0.00 C ATOM 127 CE1 HIS A 8 -4.458 -4.708 5.301 1.00 0.00 C ATOM 128 NE2 HIS A 8 -3.314 -5.029 4.620 1.00 0.00 N ATOM 0 H HIS A 8 -5.985 -0.476 1.686 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.677 -1.078 3.157 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -6.139 -2.178 2.778 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.300 -3.136 1.574 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.779 -4.180 2.678 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.664 -5.167 6.257 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -2.560 -5.670 4.867 1.00 0.00 H new ATOM 136 N VAL A 9 -3.379 -2.076 -0.011 1.00 0.00 N ATOM 137 CA VAL A 9 -2.401 -2.485 -1.055 1.00 0.00 C ATOM 138 C VAL A 9 -1.360 -1.367 -1.426 1.00 0.00 C ATOM 139 O VAL A 9 -0.215 -1.703 -1.741 1.00 0.00 O ATOM 140 CB VAL A 9 -3.119 -3.145 -2.285 1.00 0.00 C ATOM 141 CG1 VAL A 9 -4.092 -4.296 -1.930 1.00 0.00 C ATOM 142 CG2 VAL A 9 -3.828 -2.185 -3.262 1.00 0.00 C ATOM 0 H VAL A 9 -4.334 -1.991 -0.359 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.777 -3.264 -0.617 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.254 -3.556 -2.805 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.540 -4.689 -2.843 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.545 -5.091 -1.423 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -4.877 -3.920 -1.274 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.285 -2.759 -4.068 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -4.599 -1.628 -2.730 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.101 -1.488 -3.680 1.00 0.00 H new ATOM 152 N TYR A 10 -1.744 -0.066 -1.382 1.00 0.00 N ATOM 153 CA TYR A 10 -0.831 1.079 -1.661 1.00 0.00 C ATOM 154 C TYR A 10 0.253 1.271 -0.547 1.00 0.00 C ATOM 155 O TYR A 10 1.411 1.506 -0.894 1.00 0.00 O ATOM 156 CB TYR A 10 -1.682 2.368 -1.893 1.00 0.00 C ATOM 157 CG TYR A 10 -0.905 3.535 -2.534 1.00 0.00 C ATOM 158 CD1 TYR A 10 -0.762 3.608 -3.925 1.00 0.00 C ATOM 159 CD2 TYR A 10 -0.322 4.525 -1.733 1.00 0.00 C ATOM 160 CE1 TYR A 10 -0.046 4.655 -4.504 1.00 0.00 C ATOM 161 CE2 TYR A 10 0.394 5.569 -2.314 1.00 0.00 C ATOM 162 CZ TYR A 10 0.532 5.634 -3.699 1.00 0.00 C ATOM 163 OH TYR A 10 1.238 6.663 -4.269 1.00 0.00 O ATOM 0 H TYR A 10 -2.695 0.222 -1.152 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.268 0.861 -2.569 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.531 2.119 -2.530 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.087 2.699 -0.937 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.208 2.850 -4.552 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.428 4.479 -0.659 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.061 4.707 -5.577 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.842 6.328 -1.691 1.00 0.00 H new ATOM 0 HH TYR A 10 1.573 7.258 -3.566 1.00 0.00 H new ATOM 173 N HIS A 11 -0.108 1.188 0.756 1.00 0.00 N ATOM 174 CA HIS A 11 0.851 1.307 1.894 1.00 0.00 C ATOM 175 C HIS A 11 1.919 0.171 1.960 1.00 0.00 C ATOM 176 O HIS A 11 3.074 0.470 2.278 1.00 0.00 O ATOM 177 CB HIS A 11 0.066 1.447 3.227 1.00 0.00 C ATOM 178 CG HIS A 11 -0.388 2.877 3.534 1.00 0.00 C ATOM 179 ND1 HIS A 11 0.099 3.629 4.601 1.00 0.00 N ATOM 180 CD2 HIS A 11 -1.377 3.594 2.836 1.00 0.00 C ATOM 181 CE1 HIS A 11 -0.666 4.759 4.437 1.00 0.00 C ATOM 182 NE2 HIS A 11 -1.571 4.834 3.413 1.00 0.00 N ATOM 0 H HIS A 11 -1.072 1.037 1.054 1.00 0.00 H new ATOM 0 HA HIS A 11 1.435 2.211 1.720 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.809 0.798 3.191 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.693 1.092 4.045 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.909 3.227 1.971 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.553 5.590 5.118 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.206 5.588 3.151 1.00 0.00 H new ATOM 190 N ILE A 12 1.557 -1.105 1.675 1.00 0.00 N ATOM 191 CA ILE A 12 2.521 -2.255 1.654 1.00 0.00 C ATOM 192 C ILE A 12 3.591 -2.010 0.525 1.00 0.00 C ATOM 193 O ILE A 12 4.788 -2.104 0.808 1.00 0.00 O ATOM 194 CB ILE A 12 1.770 -3.637 1.570 1.00 0.00 C ATOM 195 CG1 ILE A 12 0.873 -3.901 2.821 1.00 0.00 C ATOM 196 CG2 ILE A 12 2.737 -4.835 1.370 1.00 0.00 C ATOM 197 CD1 ILE A 12 -0.106 -5.081 2.704 1.00 0.00 C ATOM 0 H ILE A 12 0.598 -1.374 1.454 1.00 0.00 H new ATOM 0 HA ILE A 12 3.068 -2.310 2.595 1.00 0.00 H new ATOM 0 HB ILE A 12 1.132 -3.560 0.689 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.521 -4.075 3.680 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.301 -2.998 3.032 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.164 -5.761 1.319 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.294 -4.702 0.443 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.433 -4.885 2.207 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.677 -5.173 3.628 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.788 -4.907 1.871 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.452 -6.001 2.530 1.00 0.00 H new ATOM 209 N LEU A 13 3.162 -1.683 -0.717 1.00 0.00 N ATOM 210 CA LEU A 13 4.074 -1.373 -1.853 1.00 0.00 C ATOM 211 C LEU A 13 4.955 -0.101 -1.610 1.00 0.00 C ATOM 212 O LEU A 13 6.151 -0.158 -1.905 1.00 0.00 O ATOM 213 CB LEU A 13 3.251 -1.225 -3.172 1.00 0.00 C ATOM 214 CG LEU A 13 2.604 -2.522 -3.741 1.00 0.00 C ATOM 215 CD1 LEU A 13 1.581 -2.183 -4.843 1.00 0.00 C ATOM 216 CD2 LEU A 13 3.648 -3.521 -4.282 1.00 0.00 C ATOM 0 H LEU A 13 2.174 -1.626 -0.964 1.00 0.00 H new ATOM 0 HA LEU A 13 4.766 -2.211 -1.941 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.458 -0.497 -2.999 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.906 -0.807 -3.937 1.00 0.00 H new ATOM 0 HG LEU A 13 2.094 -3.005 -2.907 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.141 -3.104 -5.227 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.796 -1.551 -4.428 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.082 -1.655 -5.654 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.140 -4.406 -4.666 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.218 -3.053 -5.085 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.325 -3.811 -3.478 1.00 0.00 H new ATOM 228 N LYS A 14 4.405 1.009 -1.050 1.00 0.00 N ATOM 229 CA LYS A 14 5.176 2.249 -0.740 1.00 0.00 C ATOM 230 C LYS A 14 6.404 2.035 0.203 1.00 0.00 C ATOM 231 O LYS A 14 7.505 2.480 -0.128 1.00 0.00 O ATOM 232 CB LYS A 14 4.173 3.313 -0.205 1.00 0.00 C ATOM 233 CG LYS A 14 4.735 4.747 -0.084 1.00 0.00 C ATOM 234 CD LYS A 14 3.678 5.766 0.395 1.00 0.00 C ATOM 235 CE LYS A 14 4.173 7.224 0.483 1.00 0.00 C ATOM 236 NZ LYS A 14 5.130 7.451 1.584 1.00 0.00 N ATOM 0 H LYS A 14 3.418 1.072 -0.800 1.00 0.00 H new ATOM 0 HA LYS A 14 5.642 2.603 -1.659 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.305 3.335 -0.865 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.820 2.995 0.776 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.574 4.746 0.612 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.125 5.062 -1.052 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.825 5.728 -0.282 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.319 5.460 1.378 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.644 7.498 -0.461 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.316 7.884 0.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.424 8.449 1.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.677 7.219 2.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.964 6.845 1.449 1.00 0.00 H new ATOM 249 N HIS A 15 6.201 1.341 1.342 1.00 0.00 N ATOM 250 CA HIS A 15 7.275 1.010 2.324 1.00 0.00 C ATOM 251 C HIS A 15 8.417 0.098 1.763 1.00 0.00 C ATOM 252 O HIS A 15 9.588 0.357 2.051 1.00 0.00 O ATOM 253 CB HIS A 15 6.603 0.430 3.600 1.00 0.00 C ATOM 254 CG HIS A 15 7.562 0.150 4.759 1.00 0.00 C ATOM 255 ND1 HIS A 15 7.859 1.057 5.772 1.00 0.00 N ATOM 256 CD2 HIS A 15 8.251 -1.061 4.953 1.00 0.00 C ATOM 257 CE1 HIS A 15 8.724 0.278 6.504 1.00 0.00 C ATOM 258 NE2 HIS A 15 9.021 -0.995 6.096 1.00 0.00 N ATOM 0 H HIS A 15 5.284 0.988 1.615 1.00 0.00 H new ATOM 0 HA HIS A 15 7.805 1.930 2.569 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.838 1.128 3.940 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.094 -0.497 3.336 1.00 0.00 H new ATOM 0 HD2 HIS A 15 8.186 -1.919 4.301 1.00 0.00 H new ATOM 0 HE1 HIS A 15 9.171 0.672 7.405 1.00 0.00 H new ATOM 0 HE2 HIS A 15 9.635 -1.693 6.516 1.00 0.00 H new