USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 67:sc= 0.78 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 4 -0.215 -0.367 -10.160 1.00 0.00 N ATOM 58 CA VAL A 4 -0.952 -0.942 -9.046 1.00 0.00 C ATOM 59 C VAL A 4 -0.006 -1.041 -7.858 1.00 0.00 C ATOM 60 O VAL A 4 -0.410 -1.275 -6.719 1.00 0.00 O ATOM 61 CB VAL A 4 -1.517 -2.337 -9.383 1.00 0.00 C ATOM 62 CG1 VAL A 4 -0.398 -3.284 -9.789 1.00 0.00 C ATOM 63 CG2 VAL A 4 -2.303 -2.899 -8.206 1.00 0.00 C ATOM 0 HA VAL A 4 -1.803 -0.301 -8.818 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.199 -2.235 -10.227 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -0.817 -4.263 -10.023 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.113 -2.889 -10.667 1.00 0.00 H new ATOM 0 HG13 VAL A 4 0.313 -3.380 -8.968 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.693 -3.883 -8.465 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -1.648 -2.985 -7.339 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.132 -2.232 -7.970 1.00 0.00 H new ATOM 73 N PHE A 5 1.268 -0.827 -8.168 1.00 0.00 N ATOM 74 CA PHE A 5 2.347 -0.841 -7.204 1.00 0.00 C ATOM 75 C PHE A 5 2.028 0.036 -6.004 1.00 0.00 C ATOM 76 O PHE A 5 2.538 -0.176 -4.904 1.00 0.00 O ATOM 77 CB PHE A 5 3.620 -0.356 -7.901 1.00 0.00 C ATOM 78 CG PHE A 5 4.872 -0.563 -7.097 1.00 0.00 C ATOM 79 CD1 PHE A 5 5.339 -1.841 -6.834 1.00 0.00 C ATOM 80 CD2 PHE A 5 5.582 0.521 -6.604 1.00 0.00 C ATOM 81 CE1 PHE A 5 6.490 -2.035 -6.095 1.00 0.00 C ATOM 82 CE2 PHE A 5 6.734 0.333 -5.864 1.00 0.00 C ATOM 83 CZ PHE A 5 7.189 -0.946 -5.609 1.00 0.00 C ATOM 0 H PHE A 5 1.580 -0.635 -9.120 1.00 0.00 H new ATOM 0 HA PHE A 5 2.486 -1.856 -6.831 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.722 -0.876 -8.853 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.517 0.705 -8.127 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.797 -2.695 -7.211 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.231 1.523 -6.800 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.843 -3.036 -5.897 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.278 1.186 -5.485 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.089 -1.095 -5.031 1.00 0.00 H new ATOM 93 N LYS A 6 1.170 1.009 -6.231 1.00 0.00 N ATOM 94 CA LYS A 6 0.753 1.926 -5.181 1.00 0.00 C ATOM 95 C LYS A 6 -0.084 1.188 -4.148 1.00 0.00 C ATOM 96 O LYS A 6 0.032 1.436 -2.947 1.00 0.00 O ATOM 97 CB LYS A 6 -0.044 3.091 -5.771 1.00 0.00 C ATOM 98 CG LYS A 6 -0.507 4.099 -4.732 1.00 0.00 C ATOM 99 CD LYS A 6 -0.668 5.485 -5.334 1.00 0.00 C ATOM 100 CE LYS A 6 0.603 6.306 -5.191 1.00 0.00 C ATOM 101 NZ LYS A 6 0.615 7.478 -6.109 1.00 0.00 N ATOM 0 H LYS A 6 0.743 1.189 -7.140 1.00 0.00 H new ATOM 0 HA LYS A 6 1.643 2.327 -4.696 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.570 3.602 -6.512 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.914 2.696 -6.295 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.456 3.774 -4.306 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.213 4.138 -3.915 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.928 5.397 -6.389 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.493 6.002 -4.844 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.698 6.651 -4.161 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.468 5.675 -5.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.499 8.011 -5.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.550 7.149 -7.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.195 8.094 -5.896 1.00 0.00 H new ATOM 115 N ARG A 7 -0.919 0.266 -4.620 1.00 0.00 N ATOM 116 CA ARG A 7 -1.761 -0.518 -3.729 1.00 0.00 C ATOM 117 C ARG A 7 -0.897 -1.339 -2.780 1.00 0.00 C ATOM 118 O ARG A 7 -1.228 -1.500 -1.605 1.00 0.00 O ATOM 119 CB ARG A 7 -2.682 -1.440 -4.529 1.00 0.00 C ATOM 120 CG ARG A 7 -4.100 -0.908 -4.672 1.00 0.00 C ATOM 121 CD ARG A 7 -4.423 -0.552 -6.115 1.00 0.00 C ATOM 122 NE ARG A 7 -3.844 0.730 -6.505 1.00 0.00 N ATOM 123 CZ ARG A 7 -4.374 1.910 -6.190 1.00 0.00 C ATOM 124 NH1 ARG A 7 -5.493 1.975 -5.480 1.00 0.00 N ATOM 125 NH2 ARG A 7 -3.782 3.029 -6.586 1.00 0.00 N ATOM 0 H ARG A 7 -1.029 0.046 -5.610 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.378 0.167 -3.147 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.258 -1.592 -5.522 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.716 -2.416 -4.044 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.807 -1.656 -4.314 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.223 -0.026 -4.043 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.048 -1.335 -6.774 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.504 -0.516 -6.246 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.983 0.721 -7.051 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.952 1.118 -5.172 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.894 2.882 -5.242 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -2.921 2.985 -7.132 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.188 3.933 -6.345 1.00 0.00 H new ATOM 139 N LEU A 8 0.219 -1.848 -3.296 1.00 0.00 N ATOM 140 CA LEU A 8 1.134 -2.641 -2.487 1.00 0.00 C ATOM 141 C LEU A 8 1.706 -1.792 -1.361 1.00 0.00 C ATOM 142 O LEU A 8 1.797 -2.238 -0.217 1.00 0.00 O ATOM 143 CB LEU A 8 2.262 -3.208 -3.353 1.00 0.00 C ATOM 144 CG LEU A 8 2.154 -4.705 -3.656 1.00 0.00 C ATOM 145 CD1 LEU A 8 2.428 -4.975 -5.128 1.00 0.00 C ATOM 146 CD2 LEU A 8 3.114 -5.497 -2.780 1.00 0.00 C ATOM 0 H LEU A 8 0.509 -1.725 -4.266 1.00 0.00 H new ATOM 0 HA LEU A 8 0.582 -3.475 -2.053 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.285 -2.662 -4.296 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.213 -3.021 -2.853 1.00 0.00 H new ATOM 0 HG LEU A 8 1.137 -5.028 -3.432 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.346 -6.044 -5.323 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.701 -4.438 -5.738 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.433 -4.636 -5.379 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.024 -6.559 -3.009 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.136 -5.170 -2.972 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.871 -5.330 -1.731 1.00 0.00 H new ATOM 158 N GLU A 9 2.075 -0.557 -1.688 1.00 0.00 N ATOM 159 CA GLU A 9 2.618 0.357 -0.694 1.00 0.00 C ATOM 160 C GLU A 9 1.549 0.700 0.335 1.00 0.00 C ATOM 161 O GLU A 9 1.854 0.971 1.496 1.00 0.00 O ATOM 162 CB GLU A 9 3.137 1.631 -1.363 1.00 0.00 C ATOM 163 CG GLU A 9 4.555 1.504 -1.895 1.00 0.00 C ATOM 164 CD GLU A 9 5.602 1.782 -0.835 1.00 0.00 C ATOM 165 OE1 GLU A 9 5.308 2.554 0.102 1.00 0.00 O ATOM 166 OE2 GLU A 9 6.716 1.228 -0.942 1.00 0.00 O ATOM 0 H GLU A 9 2.008 -0.170 -2.629 1.00 0.00 H new ATOM 0 HA GLU A 9 3.452 -0.131 -0.190 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.472 1.897 -2.185 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.099 2.450 -0.645 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.702 0.499 -2.291 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.691 2.197 -2.725 1.00 0.00 H new ATOM 173 N LYS A 10 0.292 0.671 -0.099 1.00 0.00 N ATOM 174 CA LYS A 10 -0.825 0.962 0.786 1.00 0.00 C ATOM 175 C LYS A 10 -0.985 -0.154 1.808 1.00 0.00 C ATOM 176 O LYS A 10 -1.260 0.098 2.981 1.00 0.00 O ATOM 177 CB LYS A 10 -2.116 1.128 -0.019 1.00 0.00 C ATOM 178 CG LYS A 10 -3.147 2.015 0.660 1.00 0.00 C ATOM 179 CD LYS A 10 -4.264 2.402 -0.295 1.00 0.00 C ATOM 180 CE LYS A 10 -5.482 2.919 0.452 1.00 0.00 C ATOM 181 NZ LYS A 10 -5.451 4.400 0.608 1.00 0.00 N ATOM 0 H LYS A 10 0.024 0.449 -1.058 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.620 1.896 1.310 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.874 1.548 -0.995 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.554 0.145 -0.195 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.567 1.494 1.520 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.662 2.915 1.038 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.906 3.168 -0.984 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.545 1.538 -0.897 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.386 2.629 -0.083 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.530 2.451 1.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.299 4.713 1.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.601 4.675 1.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.431 4.848 -0.331 1.00 0.00 H new ATOM 195 N LEU A 11 -0.798 -1.392 1.357 1.00 0.00 N ATOM 196 CA LEU A 11 -0.909 -2.544 2.240 1.00 0.00 C ATOM 197 C LEU A 11 0.188 -2.504 3.296 1.00 0.00 C ATOM 198 O LEU A 11 -0.030 -2.882 4.447 1.00 0.00 O ATOM 199 CB LEU A 11 -0.824 -3.845 1.436 1.00 0.00 C ATOM 200 CG LEU A 11 -1.857 -4.910 1.812 1.00 0.00 C ATOM 201 CD1 LEU A 11 -1.551 -5.490 3.185 1.00 0.00 C ATOM 202 CD2 LEU A 11 -3.262 -4.325 1.779 1.00 0.00 C ATOM 0 H LEU A 11 -0.570 -1.620 0.389 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.878 -2.508 2.738 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.938 -3.608 0.378 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.173 -4.267 1.562 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.803 -5.716 1.080 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.296 -6.245 3.435 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.561 -5.946 3.175 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.576 -4.695 3.930 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.984 -5.096 2.049 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.330 -3.500 2.489 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.480 -3.959 0.776 1.00 0.00 H new ATOM 214 N PHE A 12 1.365 -2.030 2.900 1.00 0.00 N ATOM 215 CA PHE A 12 2.488 -1.927 3.821 1.00 0.00 C ATOM 216 C PHE A 12 2.205 -0.868 4.877 1.00 0.00 C ATOM 217 O PHE A 12 2.648 -0.981 6.020 1.00 0.00 O ATOM 218 CB PHE A 12 3.773 -1.588 3.064 1.00 0.00 C ATOM 219 CG PHE A 12 5.022 -1.831 3.862 1.00 0.00 C ATOM 220 CD1 PHE A 12 5.330 -1.031 4.950 1.00 0.00 C ATOM 221 CD2 PHE A 12 5.886 -2.860 3.524 1.00 0.00 C ATOM 222 CE1 PHE A 12 6.478 -1.252 5.687 1.00 0.00 C ATOM 223 CE2 PHE A 12 7.036 -3.086 4.257 1.00 0.00 C ATOM 224 CZ PHE A 12 7.332 -2.281 5.339 1.00 0.00 C ATOM 0 H PHE A 12 1.564 -1.713 1.951 1.00 0.00 H new ATOM 0 HA PHE A 12 2.621 -2.890 4.314 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.814 -2.181 2.151 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.742 -0.541 2.763 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.666 -0.225 5.225 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.659 -3.492 2.679 1.00 0.00 H new ATOM 0 HE1 PHE A 12 6.707 -0.622 6.533 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.702 -3.891 3.984 1.00 0.00 H new ATOM 0 HZ PHE A 12 8.230 -2.455 5.913 1.00 0.00 H new ATOM 234 N SER A 13 1.452 0.158 4.490 1.00 0.00 N ATOM 235 CA SER A 13 1.098 1.230 5.410 1.00 0.00 C ATOM 236 C SER A 13 0.041 0.760 6.400 1.00 0.00 C ATOM 237 O SER A 13 -0.137 1.352 7.465 1.00 0.00 O ATOM 238 CB SER A 13 0.597 2.454 4.643 1.00 0.00 C ATOM 239 OG SER A 13 1.531 2.856 3.656 1.00 0.00 O ATOM 0 H SER A 13 1.077 0.268 3.548 1.00 0.00 H new ATOM 0 HA SER A 13 1.993 1.511 5.965 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.359 2.225 4.172 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.421 3.275 5.338 1.00 0.00 H new ATOM 0 HG SER A 13 1.588 2.169 2.960 1.00 0.00 H new ATOM 245 N LYS A 14 -0.648 -0.315 6.045 1.00 0.00 N ATOM 246 CA LYS A 14 -1.679 -0.879 6.906 1.00 0.00 C ATOM 247 C LYS A 14 -1.062 -1.805 7.944 1.00 0.00 C ATOM 248 O LYS A 14 -1.642 -2.051 9.002 1.00 0.00 O ATOM 249 CB LYS A 14 -2.717 -1.636 6.075 1.00 0.00 C ATOM 250 CG LYS A 14 -3.546 -0.737 5.171 1.00 0.00 C ATOM 251 CD LYS A 14 -4.340 0.281 5.973 1.00 0.00 C ATOM 252 CE LYS A 14 -5.530 0.804 5.186 1.00 0.00 C ATOM 253 NZ LYS A 14 -6.794 0.114 5.566 1.00 0.00 N ATOM 0 H LYS A 14 -0.512 -0.815 5.166 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.177 -0.059 7.424 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.208 -2.381 5.464 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.384 -2.176 6.747 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.890 -0.219 4.471 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.228 -1.346 4.577 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.688 -0.175 6.900 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.692 1.112 6.251 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.636 1.875 5.357 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.348 0.668 4.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.582 0.499 5.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.703 -0.905 5.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.981 0.265 6.578 1.00 0.00 H new ATOM 267 N ILE A 15 0.123 -2.308 7.632 1.00 0.00 N ATOM 268 CA ILE A 15 0.840 -3.203 8.530 1.00 0.00 C ATOM 269 C ILE A 15 1.654 -2.413 9.551 1.00 0.00 C ATOM 270 O ILE A 15 1.895 -2.882 10.663 1.00 0.00 O ATOM 271 CB ILE A 15 1.781 -4.145 7.754 1.00 0.00 C ATOM 272 CG1 ILE A 15 1.023 -4.842 6.623 1.00 0.00 C ATOM 273 CG2 ILE A 15 2.399 -5.170 8.694 1.00 0.00 C ATOM 274 CD1 ILE A 15 1.903 -5.229 5.454 1.00 0.00 C ATOM 0 H ILE A 15 0.611 -2.110 6.759 1.00 0.00 H new ATOM 0 HA ILE A 15 0.091 -3.802 9.048 1.00 0.00 H new ATOM 0 HB ILE A 15 2.584 -3.551 7.316 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.542 -5.737 7.017 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.230 -4.184 6.268 1.00 0.00 H new ATOM 0 HG21 ILE A 15 3.061 -5.828 8.131 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.970 -4.657 9.468 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.609 -5.761 9.158 1.00 0.00 H new ATOM 0 HD11 ILE A 15 1.299 -5.718 4.690 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.364 -4.335 5.034 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.681 -5.913 5.795 1.00 0.00 H new