USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 127 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 LYS NZ :NH3+ -156:sc= -1.16 (180deg=-3.03) USER MOD Single : A 5 THR OG1 : rot 180:sc= -5.13! USER MOD Single : A 8 LYS NZ :NH3+ -119:sc= -0.0566 (180deg=-0.474) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -114:sc= 0 (180deg=-0.83) USER MOD ----------------------------------------------------------------- ATOM 13 N LEU A 2 -1.935 3.517 1.640 1.00 0.00 N ATOM 14 CA LEU A 2 -3.140 3.801 0.798 1.00 0.00 C ATOM 15 C LEU A 2 -2.825 4.312 -0.583 1.00 0.00 C ATOM 16 O LEU A 2 -3.730 4.595 -1.341 1.00 0.00 O ATOM 17 CB LEU A 2 -4.028 4.806 1.533 1.00 0.00 C ATOM 18 CG LEU A 2 -3.291 5.629 2.609 1.00 0.00 C ATOM 19 CD1 LEU A 2 -3.181 4.834 3.904 1.00 0.00 C ATOM 20 CD2 LEU A 2 -1.897 6.041 2.117 1.00 0.00 C ATOM 0 HA LEU A 2 -3.651 2.850 0.650 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -4.465 5.489 0.805 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -4.853 4.270 2.003 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.868 6.533 2.802 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -2.658 5.429 4.653 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.179 4.590 4.267 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -2.626 3.914 3.720 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -1.394 6.621 2.891 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -1.312 5.149 1.894 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -1.993 6.646 1.216 1.00 0.00 H new ATOM 32 N TRP A 3 -1.595 4.377 -0.940 1.00 0.00 N ATOM 33 CA TRP A 3 -1.230 4.829 -2.307 1.00 0.00 C ATOM 34 C TRP A 3 0.275 5.045 -2.379 1.00 0.00 C ATOM 35 O TRP A 3 0.879 4.939 -3.424 1.00 0.00 O ATOM 36 CB TRP A 3 -1.985 6.127 -2.525 1.00 0.00 C ATOM 37 CG TRP A 3 -1.481 7.135 -1.548 1.00 0.00 C ATOM 38 CD1 TRP A 3 -0.250 7.690 -1.572 1.00 0.00 C ATOM 39 CD2 TRP A 3 -2.159 7.687 -0.396 1.00 0.00 C ATOM 40 NE1 TRP A 3 -0.119 8.525 -0.485 1.00 0.00 N ATOM 41 CE2 TRP A 3 -1.273 8.563 0.265 1.00 0.00 C ATOM 42 CE3 TRP A 3 -3.445 7.510 0.137 1.00 0.00 C ATOM 43 CZ2 TRP A 3 -1.645 9.236 1.424 1.00 0.00 C ATOM 44 CZ3 TRP A 3 -3.829 8.194 1.301 1.00 0.00 C ATOM 45 CH2 TRP A 3 -2.929 9.054 1.945 1.00 0.00 C ATOM 0 H TRP A 3 -0.805 4.135 -0.342 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.488 4.100 -3.075 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.841 6.483 -3.545 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -3.055 5.970 -2.390 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.507 7.509 -2.321 1.00 0.00 H new ATOM 0 HE1 TRP A 3 0.727 9.050 -0.263 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -4.142 6.845 -0.350 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -0.946 9.895 1.918 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.822 8.057 1.702 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -3.227 9.575 2.843 1.00 0.00 H new ATOM 56 N LYS A 4 0.880 5.306 -1.254 1.00 0.00 N ATOM 57 CA LYS A 4 2.363 5.468 -1.214 1.00 0.00 C ATOM 58 C LYS A 4 2.944 4.246 -0.478 1.00 0.00 C ATOM 59 O LYS A 4 4.140 4.091 -0.333 1.00 0.00 O ATOM 60 CB LYS A 4 2.608 6.802 -0.476 1.00 0.00 C ATOM 61 CG LYS A 4 3.281 6.614 0.897 1.00 0.00 C ATOM 62 CD LYS A 4 2.573 7.500 1.926 1.00 0.00 C ATOM 63 CE LYS A 4 1.132 7.013 2.121 1.00 0.00 C ATOM 64 NZ LYS A 4 1.068 6.570 3.542 1.00 0.00 N ATOM 0 H LYS A 4 0.410 5.415 -0.355 1.00 0.00 H new ATOM 0 HA LYS A 4 2.845 5.508 -2.191 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.233 7.445 -1.096 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.657 7.317 -0.341 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.229 5.569 1.201 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.337 6.877 0.837 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.109 7.471 2.875 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.575 8.537 1.590 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.415 7.810 1.923 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.896 6.195 1.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.302 5.876 3.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.973 6.134 3.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.884 7.391 4.154 1.00 0.00 H new ATOM 78 N THR A 5 2.071 3.389 -0.009 1.00 0.00 N ATOM 79 CA THR A 5 2.472 2.164 0.741 1.00 0.00 C ATOM 80 C THR A 5 1.434 1.074 0.486 1.00 0.00 C ATOM 81 O THR A 5 1.763 -0.070 0.282 1.00 0.00 O ATOM 82 CB THR A 5 2.443 2.604 2.210 1.00 0.00 C ATOM 83 OG1 THR A 5 2.024 1.527 3.021 1.00 0.00 O ATOM 84 CG2 THR A 5 1.470 3.776 2.385 1.00 0.00 C ATOM 0 H THR A 5 1.063 3.495 -0.121 1.00 0.00 H new ATOM 0 HA THR A 5 3.445 1.767 0.452 1.00 0.00 H new ATOM 0 HB THR A 5 3.444 2.917 2.505 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.008 1.811 3.959 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.455 4.083 3.431 1.00 0.00 H new ATOM 0 HG22 THR A 5 1.793 4.613 1.766 1.00 0.00 H new ATOM 0 HG23 THR A 5 0.469 3.466 2.083 1.00 0.00 H new ATOM 92 N LEU A 6 0.181 1.444 0.468 1.00 0.00 N ATOM 93 CA LEU A 6 -0.903 0.463 0.184 1.00 0.00 C ATOM 94 C LEU A 6 -0.560 -0.308 -1.074 1.00 0.00 C ATOM 95 O LEU A 6 -0.999 -1.388 -1.268 1.00 0.00 O ATOM 96 CB LEU A 6 -2.119 1.348 -0.037 1.00 0.00 C ATOM 97 CG LEU A 6 -3.069 0.818 -1.119 1.00 0.00 C ATOM 98 CD1 LEU A 6 -4.468 0.736 -0.529 1.00 0.00 C ATOM 99 CD2 LEU A 6 -3.097 1.787 -2.305 1.00 0.00 C ATOM 0 H LEU A 6 -0.140 2.397 0.640 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.058 -0.273 0.973 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.666 1.443 0.901 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.786 2.348 -0.314 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.731 -0.161 -1.457 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.160 0.361 -1.283 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.463 0.061 0.327 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.786 1.728 -0.207 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.773 1.406 -3.070 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.444 2.764 -1.968 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.094 1.882 -2.721 1.00 0.00 H new ATOM 111 N LEU A 7 0.246 0.268 -1.901 1.00 0.00 N ATOM 112 CA LEU A 7 0.672 -0.402 -3.159 1.00 0.00 C ATOM 113 C LEU A 7 1.622 -1.496 -2.753 1.00 0.00 C ATOM 114 O LEU A 7 1.606 -2.598 -3.259 1.00 0.00 O ATOM 115 CB LEU A 7 1.402 0.639 -4.033 1.00 0.00 C ATOM 116 CG LEU A 7 0.903 2.069 -3.766 1.00 0.00 C ATOM 117 CD1 LEU A 7 -0.608 2.068 -3.506 1.00 0.00 C ATOM 118 CD2 LEU A 7 1.626 2.638 -2.540 1.00 0.00 C ATOM 0 H LEU A 7 0.641 1.198 -1.761 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.167 -0.810 -3.722 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.473 0.587 -3.839 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.256 0.395 -5.085 1.00 0.00 H new ATOM 0 HG LEU A 7 1.111 2.684 -4.641 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.946 3.087 -3.319 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.127 1.668 -4.377 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.827 1.448 -2.637 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.274 3.652 -2.348 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.419 2.012 -1.672 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.700 2.656 -2.727 1.00 0.00 H new ATOM 130 N LYS A 8 2.414 -1.205 -1.782 1.00 0.00 N ATOM 131 CA LYS A 8 3.312 -2.226 -1.260 1.00 0.00 C ATOM 132 C LYS A 8 2.443 -3.154 -0.427 1.00 0.00 C ATOM 133 O LYS A 8 2.642 -4.346 -0.362 1.00 0.00 O ATOM 134 CB LYS A 8 4.330 -1.453 -0.417 1.00 0.00 C ATOM 135 CG LYS A 8 5.514 -1.068 -1.298 1.00 0.00 C ATOM 136 CD LYS A 8 5.001 -0.284 -2.507 1.00 0.00 C ATOM 137 CE LYS A 8 4.507 1.090 -2.053 1.00 0.00 C ATOM 138 NZ LYS A 8 5.745 1.866 -1.763 1.00 0.00 N ATOM 0 H LYS A 8 2.474 -0.294 -1.327 1.00 0.00 H new ATOM 0 HA LYS A 8 3.838 -2.824 -2.004 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.869 -0.560 0.005 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.667 -2.064 0.420 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.224 -0.465 -0.732 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.045 -1.961 -1.626 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.796 -0.171 -3.244 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.192 -0.831 -2.992 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.911 1.572 -2.828 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.875 1.010 -1.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.751 2.148 -0.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.579 1.277 -1.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.770 2.716 -2.362 1.00 0.00 H new ATOM 152 N LYS A 9 1.427 -2.583 0.150 1.00 0.00 N ATOM 153 CA LYS A 9 0.444 -3.353 0.931 1.00 0.00 C ATOM 154 C LYS A 9 -0.682 -3.751 0.028 1.00 0.00 C ATOM 155 O LYS A 9 -1.752 -4.114 0.472 1.00 0.00 O ATOM 156 CB LYS A 9 -0.080 -2.363 1.942 1.00 0.00 C ATOM 157 CG LYS A 9 0.622 -2.584 3.270 1.00 0.00 C ATOM 158 CD LYS A 9 2.087 -2.201 3.106 1.00 0.00 C ATOM 159 CE LYS A 9 2.330 -0.869 3.799 1.00 0.00 C ATOM 160 NZ LYS A 9 2.889 -1.216 5.133 1.00 0.00 N ATOM 0 H LYS A 9 1.238 -1.582 0.107 1.00 0.00 H new ATOM 0 HA LYS A 9 0.868 -4.249 1.385 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.090 -1.345 1.593 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.157 -2.483 2.062 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.157 -1.981 4.050 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.534 -3.626 3.577 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.728 -2.971 3.535 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.341 -2.127 2.049 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.025 -0.251 3.230 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.404 -0.302 3.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.081 -0.344 5.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.204 -1.798 5.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.774 -1.749 5.011 1.00 0.00 H new ATOM 174 N VAL A 10 -0.480 -3.629 -1.233 1.00 0.00 N ATOM 175 CA VAL A 10 -1.565 -3.938 -2.143 1.00 0.00 C ATOM 176 C VAL A 10 -1.504 -5.419 -2.499 1.00 0.00 C ATOM 177 O VAL A 10 -2.518 -6.079 -2.605 1.00 0.00 O ATOM 178 CB VAL A 10 -1.334 -3.024 -3.326 1.00 0.00 C ATOM 179 CG1 VAL A 10 -1.436 -3.810 -4.622 1.00 0.00 C ATOM 180 CG2 VAL A 10 -2.400 -1.925 -3.283 1.00 0.00 C ATOM 0 H VAL A 10 0.393 -3.328 -1.667 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.561 -3.775 -1.733 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.338 -2.584 -3.279 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.268 -3.142 -5.467 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.685 -4.600 -4.629 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.429 -4.253 -4.702 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.259 -1.248 -4.126 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.390 -2.376 -3.342 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.310 -1.367 -2.351 1.00 0.00 H new ATOM 190 N LEU A 11 -0.317 -5.962 -2.635 1.00 0.00 N ATOM 191 CA LEU A 11 -0.206 -7.422 -2.925 1.00 0.00 C ATOM 192 C LEU A 11 -1.117 -8.137 -1.930 1.00 0.00 C ATOM 193 O LEU A 11 -1.789 -9.096 -2.246 1.00 0.00 O ATOM 194 CB LEU A 11 1.264 -7.795 -2.681 1.00 0.00 C ATOM 195 CG LEU A 11 2.216 -6.917 -3.523 1.00 0.00 C ATOM 196 CD1 LEU A 11 1.485 -6.305 -4.727 1.00 0.00 C ATOM 197 CD2 LEU A 11 2.778 -5.794 -2.647 1.00 0.00 C ATOM 0 H LEU A 11 0.569 -5.462 -2.558 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.495 -7.692 -3.941 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.500 -7.679 -1.623 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.420 -8.845 -2.929 1.00 0.00 H new ATOM 0 HG LEU A 11 3.025 -7.546 -3.895 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.180 -5.692 -5.301 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.096 -7.102 -5.360 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.660 -5.685 -4.375 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.450 -5.173 -3.239 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.958 -5.183 -2.268 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.326 -6.226 -1.809 1.00 0.00 H new ATOM 209 N LYS A 12 -1.181 -7.603 -0.739 1.00 0.00 N ATOM 210 CA LYS A 12 -2.092 -8.161 0.295 1.00 0.00 C ATOM 211 C LYS A 12 -3.387 -7.337 0.279 1.00 0.00 C ATOM 212 O LYS A 12 -4.439 -7.793 0.673 1.00 0.00 O ATOM 213 CB LYS A 12 -1.349 -7.990 1.624 1.00 0.00 C ATOM 214 CG LYS A 12 -1.257 -6.504 1.977 1.00 0.00 C ATOM 215 CD LYS A 12 -0.246 -6.306 3.102 1.00 0.00 C ATOM 216 CE LYS A 12 1.165 -6.585 2.578 1.00 0.00 C ATOM 217 NZ LYS A 12 2.077 -5.915 3.548 1.00 0.00 N ATOM 0 H LYS A 12 -0.634 -6.796 -0.438 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.351 -9.207 0.130 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.870 -8.530 2.415 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.350 -8.419 1.551 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.958 -5.930 1.100 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.235 -6.132 2.283 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.308 -5.288 3.485 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.475 -6.974 3.933 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.362 -7.656 2.526 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.298 -6.187 1.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.572 -5.132 3.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.523 -5.543 4.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.774 -6.602 3.901 1.00 0.00 H new ATOM 231 N ALA A 13 -3.276 -6.116 -0.185 1.00 0.00 N ATOM 232 CA ALA A 13 -4.458 -5.236 -0.293 1.00 0.00 C ATOM 233 C ALA A 13 -5.355 -5.000 0.962 1.00 0.00 C ATOM 234 O ALA A 13 -6.072 -5.861 1.306 1.00 0.00 O ATOM 235 CB ALA A 13 -5.335 -5.929 -1.309 1.00 0.00 C ATOM 0 H ALA A 13 -2.400 -5.695 -0.495 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.067 -4.244 -0.518 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.245 -5.349 -1.460 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.799 -6.015 -2.254 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.595 -6.924 -0.947 1.00 0.00 H new