USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 123 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 140:sc= -0.138 (180deg=-0.355) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 4 0.007 0.184 -9.996 1.00 0.00 N ATOM 58 CA VAL A 4 -0.859 -0.170 -8.883 1.00 0.00 C ATOM 59 C VAL A 4 0.019 -0.457 -7.674 1.00 0.00 C ATOM 60 O VAL A 4 -0.453 -0.610 -6.547 1.00 0.00 O ATOM 61 CB VAL A 4 -1.731 -1.402 -9.195 1.00 0.00 C ATOM 62 CG1 VAL A 4 -2.724 -1.653 -8.071 1.00 0.00 C ATOM 63 CG2 VAL A 4 -2.451 -1.223 -10.523 1.00 0.00 C ATOM 0 HA VAL A 4 -1.537 0.661 -8.689 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.081 -2.274 -9.274 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.330 -2.527 -8.310 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.184 -1.829 -7.141 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.371 -0.783 -7.956 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.062 -2.102 -10.727 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.089 -0.341 -10.475 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.718 -1.097 -11.320 1.00 0.00 H new ATOM 73 N PHE A 5 1.320 -0.505 -7.951 1.00 0.00 N ATOM 74 CA PHE A 5 2.350 -0.744 -6.961 1.00 0.00 C ATOM 75 C PHE A 5 2.154 0.124 -5.728 1.00 0.00 C ATOM 76 O PHE A 5 2.574 -0.230 -4.626 1.00 0.00 O ATOM 77 CB PHE A 5 3.709 -0.465 -7.606 1.00 0.00 C ATOM 78 CG PHE A 5 4.881 -0.822 -6.736 1.00 0.00 C ATOM 79 CD1 PHE A 5 4.970 -2.074 -6.151 1.00 0.00 C ATOM 80 CD2 PHE A 5 5.893 0.096 -6.504 1.00 0.00 C ATOM 81 CE1 PHE A 5 6.047 -2.405 -5.351 1.00 0.00 C ATOM 82 CE2 PHE A 5 6.972 -0.228 -5.705 1.00 0.00 C ATOM 83 CZ PHE A 5 7.049 -1.481 -5.127 1.00 0.00 C ATOM 0 H PHE A 5 1.689 -0.375 -8.893 1.00 0.00 H new ATOM 0 HA PHE A 5 2.295 -1.781 -6.629 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.779 -1.024 -8.539 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.768 0.593 -7.862 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.189 -2.800 -6.322 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.837 1.076 -6.953 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.105 -3.385 -4.901 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.754 0.496 -5.532 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.891 -1.737 -4.501 1.00 0.00 H new ATOM 93 N LYS A 6 1.503 1.250 -5.928 1.00 0.00 N ATOM 94 CA LYS A 6 1.227 2.179 -4.842 1.00 0.00 C ATOM 95 C LYS A 6 0.218 1.572 -3.879 1.00 0.00 C ATOM 96 O LYS A 6 0.370 1.667 -2.662 1.00 0.00 O ATOM 97 CB LYS A 6 0.700 3.506 -5.390 1.00 0.00 C ATOM 98 CG LYS A 6 0.747 4.642 -4.382 1.00 0.00 C ATOM 99 CD LYS A 6 0.738 5.999 -5.069 1.00 0.00 C ATOM 100 CE LYS A 6 -0.135 6.996 -4.324 1.00 0.00 C ATOM 101 NZ LYS A 6 0.676 7.963 -3.533 1.00 0.00 N ATOM 0 H LYS A 6 1.151 1.550 -6.837 1.00 0.00 H new ATOM 0 HA LYS A 6 2.157 2.372 -4.307 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.284 3.785 -6.267 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.329 3.369 -5.723 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.107 4.568 -3.709 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.644 4.549 -3.770 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.756 6.382 -5.133 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.375 5.888 -6.091 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.754 7.540 -5.037 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.811 6.460 -3.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.043 8.625 -3.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.248 7.447 -2.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.303 8.493 -4.171 1.00 0.00 H new ATOM 115 N ARG A 7 -0.806 0.930 -4.434 1.00 0.00 N ATOM 116 CA ARG A 7 -1.828 0.291 -3.618 1.00 0.00 C ATOM 117 C ARG A 7 -1.203 -0.805 -2.766 1.00 0.00 C ATOM 118 O ARG A 7 -1.625 -1.047 -1.635 1.00 0.00 O ATOM 119 CB ARG A 7 -2.931 -0.296 -4.499 1.00 0.00 C ATOM 120 CG ARG A 7 -4.155 0.598 -4.620 1.00 0.00 C ATOM 121 CD ARG A 7 -4.926 0.670 -3.311 1.00 0.00 C ATOM 122 NE ARG A 7 -5.115 2.048 -2.863 1.00 0.00 N ATOM 123 CZ ARG A 7 -5.812 2.386 -1.781 1.00 0.00 C ATOM 124 NH1 ARG A 7 -6.388 1.452 -1.034 1.00 0.00 N ATOM 125 NH2 ARG A 7 -5.935 3.663 -1.443 1.00 0.00 N ATOM 0 H ARG A 7 -0.948 0.840 -5.440 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.271 1.043 -2.965 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.528 -0.483 -5.494 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.235 -1.260 -4.092 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.846 1.600 -4.917 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.807 0.219 -5.407 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.898 0.193 -3.436 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.392 0.109 -2.544 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.688 2.794 -3.412 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.298 0.468 -1.288 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.921 1.718 -0.206 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.495 4.386 -2.013 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.469 3.922 -0.614 1.00 0.00 H new ATOM 139 N LEU A 8 -0.184 -1.460 -3.317 1.00 0.00 N ATOM 140 CA LEU A 8 0.509 -2.523 -2.606 1.00 0.00 C ATOM 141 C LEU A 8 1.189 -1.969 -1.362 1.00 0.00 C ATOM 142 O LEU A 8 1.212 -2.616 -0.314 1.00 0.00 O ATOM 143 CB LEU A 8 1.542 -3.191 -3.516 1.00 0.00 C ATOM 144 CG LEU A 8 1.890 -4.635 -3.151 1.00 0.00 C ATOM 145 CD1 LEU A 8 2.324 -4.729 -1.697 1.00 0.00 C ATOM 146 CD2 LEU A 8 0.704 -5.551 -3.416 1.00 0.00 C ATOM 0 H LEU A 8 0.177 -1.271 -4.252 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.224 -3.271 -2.304 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.168 -3.171 -4.540 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.456 -2.598 -3.499 1.00 0.00 H new ATOM 0 HG LEU A 8 2.721 -4.958 -3.778 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.567 -5.764 -1.456 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.202 -4.103 -1.538 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.514 -4.387 -1.053 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.969 -6.575 -3.151 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.146 -5.229 -2.815 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.439 -5.507 -4.472 1.00 0.00 H new ATOM 158 N GLU A 9 1.732 -0.761 -1.479 1.00 0.00 N ATOM 159 CA GLU A 9 2.398 -0.118 -0.355 1.00 0.00 C ATOM 160 C GLU A 9 1.385 0.233 0.725 1.00 0.00 C ATOM 161 O GLU A 9 1.699 0.212 1.915 1.00 0.00 O ATOM 162 CB GLU A 9 3.137 1.139 -0.817 1.00 0.00 C ATOM 163 CG GLU A 9 4.343 1.485 0.041 1.00 0.00 C ATOM 164 CD GLU A 9 4.473 2.975 0.291 1.00 0.00 C ATOM 165 OE1 GLU A 9 3.430 3.659 0.357 1.00 0.00 O ATOM 166 OE2 GLU A 9 5.617 3.458 0.421 1.00 0.00 O ATOM 0 H GLU A 9 1.723 -0.211 -2.338 1.00 0.00 H new ATOM 0 HA GLU A 9 3.127 -0.814 0.060 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.463 1.001 -1.848 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.444 1.980 -0.812 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.266 0.966 0.996 1.00 0.00 H new ATOM 0 HG3 GLU A 9 5.248 1.122 -0.447 1.00 0.00 H new ATOM 173 N LYS A 10 0.163 0.542 0.303 1.00 0.00 N ATOM 174 CA LYS A 10 -0.899 0.880 1.238 1.00 0.00 C ATOM 175 C LYS A 10 -1.319 -0.360 2.014 1.00 0.00 C ATOM 176 O LYS A 10 -1.646 -0.285 3.199 1.00 0.00 O ATOM 177 CB LYS A 10 -2.098 1.477 0.497 1.00 0.00 C ATOM 178 CG LYS A 10 -2.337 2.945 0.813 1.00 0.00 C ATOM 179 CD LYS A 10 -2.669 3.740 -0.440 1.00 0.00 C ATOM 180 CE LYS A 10 -2.182 5.176 -0.333 1.00 0.00 C ATOM 181 NZ LYS A 10 -0.890 5.379 -1.046 1.00 0.00 N ATOM 0 H LYS A 10 -0.114 0.565 -0.678 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.525 1.626 1.939 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.944 1.365 -0.576 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.992 0.908 0.752 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.154 3.035 1.529 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.450 3.365 1.287 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.212 3.263 -1.307 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.747 3.731 -0.603 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.935 5.846 -0.748 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.063 5.442 0.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.905 6.295 -1.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.109 5.367 -0.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.753 4.616 -1.740 1.00 0.00 H new ATOM 195 N LEU A 11 -1.292 -1.506 1.340 1.00 0.00 N ATOM 196 CA LEU A 11 -1.654 -2.766 1.971 1.00 0.00 C ATOM 197 C LEU A 11 -0.648 -3.115 3.058 1.00 0.00 C ATOM 198 O LEU A 11 -0.999 -3.712 4.076 1.00 0.00 O ATOM 199 CB LEU A 11 -1.718 -3.887 0.932 1.00 0.00 C ATOM 200 CG LEU A 11 -2.786 -4.950 1.191 1.00 0.00 C ATOM 201 CD1 LEU A 11 -3.307 -5.514 -0.122 1.00 0.00 C ATOM 202 CD2 LEU A 11 -2.228 -6.062 2.067 1.00 0.00 C ATOM 0 H LEU A 11 -1.024 -1.586 0.359 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.640 -2.657 2.423 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.898 -3.444 -0.047 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.745 -4.375 0.887 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.618 -4.482 1.717 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.066 -6.269 0.082 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.744 -4.711 -0.715 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.484 -5.967 -0.675 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.001 -6.810 2.242 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.379 -6.528 1.567 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.904 -5.646 3.021 1.00 0.00 H new ATOM 214 N PHE A 12 0.606 -2.726 2.842 1.00 0.00 N ATOM 215 CA PHE A 12 1.659 -2.988 3.813 1.00 0.00 C ATOM 216 C PHE A 12 1.396 -2.210 5.095 1.00 0.00 C ATOM 217 O PHE A 12 1.684 -2.687 6.193 1.00 0.00 O ATOM 218 CB PHE A 12 3.025 -2.611 3.238 1.00 0.00 C ATOM 219 CG PHE A 12 4.174 -2.953 4.145 1.00 0.00 C ATOM 220 CD1 PHE A 12 4.305 -4.229 4.667 1.00 0.00 C ATOM 221 CD2 PHE A 12 5.122 -1.997 4.473 1.00 0.00 C ATOM 222 CE1 PHE A 12 5.361 -4.546 5.501 1.00 0.00 C ATOM 223 CE2 PHE A 12 6.180 -2.308 5.306 1.00 0.00 C ATOM 224 CZ PHE A 12 6.299 -3.585 5.820 1.00 0.00 C ATOM 0 H PHE A 12 0.915 -2.230 2.006 1.00 0.00 H new ATOM 0 HA PHE A 12 1.662 -4.054 4.041 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.162 -3.120 2.284 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.041 -1.541 3.033 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.574 -4.985 4.420 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.033 -0.998 4.073 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.452 -5.544 5.902 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.912 -1.554 5.555 1.00 0.00 H new ATOM 0 HZ PHE A 12 7.125 -3.831 6.471 1.00 0.00 H new ATOM 234 N SER A 13 0.833 -1.015 4.949 1.00 0.00 N ATOM 235 CA SER A 13 0.517 -0.182 6.102 1.00 0.00 C ATOM 236 C SER A 13 -0.659 -0.762 6.876 1.00 0.00 C ATOM 237 O SER A 13 -0.880 -0.425 8.039 1.00 0.00 O ATOM 238 CB SER A 13 0.206 1.250 5.662 1.00 0.00 C ATOM 239 OG SER A 13 1.394 1.956 5.344 1.00 0.00 O ATOM 0 H SER A 13 0.588 -0.604 4.048 1.00 0.00 H new ATOM 0 HA SER A 13 1.388 -0.163 6.757 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.453 1.232 4.794 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.328 1.770 6.457 1.00 0.00 H new ATOM 0 HG SER A 13 1.168 2.868 5.064 1.00 0.00 H new ATOM 245 N LYS A 14 -1.400 -1.649 6.225 1.00 0.00 N ATOM 246 CA LYS A 14 -2.545 -2.295 6.852 1.00 0.00 C ATOM 247 C LYS A 14 -2.099 -3.506 7.661 1.00 0.00 C ATOM 248 O LYS A 14 -2.809 -3.969 8.554 1.00 0.00 O ATOM 249 CB LYS A 14 -3.569 -2.714 5.795 1.00 0.00 C ATOM 250 CG LYS A 14 -4.649 -1.672 5.549 1.00 0.00 C ATOM 251 CD LYS A 14 -5.064 -1.634 4.087 1.00 0.00 C ATOM 252 CE LYS A 14 -6.029 -2.759 3.752 1.00 0.00 C ATOM 253 NZ LYS A 14 -7.449 -2.319 3.843 1.00 0.00 N ATOM 0 H LYS A 14 -1.228 -1.938 5.262 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.014 -1.579 7.527 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.050 -2.916 4.858 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.039 -3.647 6.106 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.518 -1.893 6.169 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.284 -0.690 5.850 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.531 -0.675 3.865 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.180 -1.712 3.455 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.826 -3.124 2.745 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.863 -3.594 4.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.075 -3.115 3.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.651 -1.995 4.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.614 -1.539 3.175 1.00 0.00 H new ATOM 267 N ILE A 15 -0.913 -4.006 7.344 1.00 0.00 N ATOM 268 CA ILE A 15 -0.354 -5.157 8.040 1.00 0.00 C ATOM 269 C ILE A 15 0.373 -4.725 9.309 1.00 0.00 C ATOM 270 O ILE A 15 0.436 -5.472 10.285 1.00 0.00 O ATOM 271 CB ILE A 15 0.624 -5.939 7.140 1.00 0.00 C ATOM 272 CG1 ILE A 15 -0.027 -6.251 5.791 1.00 0.00 C ATOM 273 CG2 ILE A 15 1.069 -7.221 7.828 1.00 0.00 C ATOM 274 CD1 ILE A 15 0.972 -6.521 4.687 1.00 0.00 C ATOM 0 H ILE A 15 -0.317 -3.631 6.606 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.189 -5.807 8.303 1.00 0.00 H new ATOM 0 HB ILE A 15 1.504 -5.320 6.963 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.677 -7.119 5.902 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.661 -5.413 5.500 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.759 -7.761 7.180 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.568 -6.976 8.766 1.00 0.00 H new ATOM 0 HG23 ILE A 15 0.199 -7.845 8.032 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.441 -6.735 3.760 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.606 -5.646 4.548 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.590 -7.378 4.957 1.00 0.00 H new