USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 116 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 10 GLN : amide:sc= -1.96! C(o=-2!,f=-3.7!) USER MOD Single : A 14 GLN : amide:sc= -0.0735 K(o=-0.073,f=-0.8) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 98 N PHE A 7 -19.436 -15.104 7.636 1.00 0.00 N ATOM 99 CA PHE A 7 -18.965 -15.279 8.985 1.00 0.00 C ATOM 100 C PHE A 7 -19.954 -14.637 9.902 1.00 0.00 C ATOM 101 O PHE A 7 -21.023 -15.157 10.144 1.00 0.00 O ATOM 102 CB PHE A 7 -17.534 -14.696 9.324 1.00 0.00 C ATOM 103 CG PHE A 7 -17.336 -14.368 10.802 1.00 0.00 C ATOM 104 CD1 PHE A 7 -18.008 -15.094 11.787 1.00 0.00 C ATOM 105 CD2 PHE A 7 -16.614 -13.255 11.185 1.00 0.00 C ATOM 106 CE1 PHE A 7 -17.951 -14.724 13.108 1.00 0.00 C ATOM 107 CE2 PHE A 7 -16.539 -12.901 12.520 1.00 0.00 C ATOM 108 CZ PHE A 7 -17.207 -13.633 13.477 1.00 0.00 C ATOM 0 HA PHE A 7 -18.866 -16.357 9.113 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -16.776 -15.417 9.017 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -17.371 -13.793 8.736 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -18.584 -15.963 11.505 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -16.107 -12.660 10.440 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -18.490 -15.290 13.853 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -15.952 -12.044 12.815 1.00 0.00 H new ATOM 0 HZ PHE A 7 -17.145 -13.348 14.517 1.00 0.00 H new ATOM 118 N PHE A 8 -19.604 -13.422 10.330 1.00 0.00 N ATOM 119 CA PHE A 8 -20.294 -12.730 11.338 1.00 0.00 C ATOM 120 C PHE A 8 -21.648 -12.340 10.921 1.00 0.00 C ATOM 121 O PHE A 8 -22.578 -12.648 11.648 1.00 0.00 O ATOM 122 CB PHE A 8 -19.436 -11.555 11.846 1.00 0.00 C ATOM 123 CG PHE A 8 -19.510 -10.352 11.062 1.00 0.00 C ATOM 124 CD1 PHE A 8 -20.055 -9.232 11.601 1.00 0.00 C ATOM 125 CD2 PHE A 8 -19.064 -10.359 9.784 1.00 0.00 C ATOM 126 CE1 PHE A 8 -20.163 -8.122 10.872 1.00 0.00 C ATOM 127 CE2 PHE A 8 -19.155 -9.252 9.039 1.00 0.00 C ATOM 128 CZ PHE A 8 -19.712 -8.115 9.576 1.00 0.00 C ATOM 0 H PHE A 8 -18.807 -12.908 9.954 1.00 0.00 H new ATOM 0 HA PHE A 8 -20.453 -13.402 12.182 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -19.738 -11.322 12.867 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -18.396 -11.878 11.887 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -20.402 -9.241 12.624 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -18.635 -11.258 9.366 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -20.603 -7.233 11.299 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -18.793 -9.251 8.021 1.00 0.00 H new ATOM 0 HZ PHE A 8 -19.794 -7.219 8.979 1.00 0.00 H new ATOM 138 N ARG A 9 -21.863 -11.791 9.726 1.00 0.00 N ATOM 139 CA ARG A 9 -23.208 -11.377 9.411 1.00 0.00 C ATOM 140 C ARG A 9 -24.132 -12.570 9.358 1.00 0.00 C ATOM 141 O ARG A 9 -25.312 -12.434 9.039 1.00 0.00 O ATOM 142 CB ARG A 9 -23.354 -10.566 8.106 1.00 0.00 C ATOM 143 CG ARG A 9 -22.368 -10.990 7.017 1.00 0.00 C ATOM 144 CD ARG A 9 -21.205 -10.006 6.884 1.00 0.00 C ATOM 145 NE ARG A 9 -21.248 -9.399 5.517 1.00 0.00 N ATOM 146 CZ ARG A 9 -20.633 -8.205 5.258 1.00 0.00 C ATOM 147 NH1 ARG A 9 -19.977 -7.538 6.250 1.00 0.00 N ATOM 148 NH2 ARG A 9 -20.679 -7.679 4.000 1.00 0.00 N ATOM 0 H ARG A 9 -21.160 -11.633 9.004 1.00 0.00 H new ATOM 0 HA ARG A 9 -23.485 -10.702 10.221 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -24.371 -10.677 7.729 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -23.209 -9.508 8.326 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -21.979 -11.982 7.246 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -22.891 -11.065 6.063 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -21.277 -9.229 7.645 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -20.256 -10.518 7.041 1.00 0.00 H new ATOM 0 HE ARG A 9 -21.743 -9.883 4.768 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -19.943 -7.929 7.191 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -19.520 -6.648 6.051 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -21.171 -8.176 3.257 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -20.222 -6.789 3.802 1.00 0.00 H new ATOM 162 N GLN A 10 -23.618 -13.775 9.658 1.00 0.00 N ATOM 163 CA GLN A 10 -24.471 -14.902 9.716 1.00 0.00 C ATOM 164 C GLN A 10 -23.941 -15.831 10.764 1.00 0.00 C ATOM 165 O GLN A 10 -24.234 -17.026 10.775 1.00 0.00 O ATOM 166 CB GLN A 10 -24.611 -15.633 8.378 1.00 0.00 C ATOM 167 CG GLN A 10 -23.312 -16.310 7.884 1.00 0.00 C ATOM 168 CD GLN A 10 -22.565 -15.400 6.898 1.00 0.00 C ATOM 169 OE1 GLN A 10 -22.875 -14.220 6.758 1.00 0.00 O ATOM 170 NE2 GLN A 10 -21.536 -16.000 6.209 1.00 0.00 N ATOM 0 H GLN A 10 -22.634 -13.960 9.855 1.00 0.00 H new ATOM 0 HA GLN A 10 -25.473 -14.553 9.965 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -25.389 -16.391 8.471 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -24.947 -14.923 7.623 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -22.669 -16.538 8.734 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -23.551 -17.258 7.402 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -21.323 -16.985 6.366 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -20.986 -15.460 5.541 1.00 0.00 H new ATOM 178 N PHE A 11 -23.140 -15.268 11.683 1.00 0.00 N ATOM 179 CA PHE A 11 -22.592 -16.024 12.764 1.00 0.00 C ATOM 180 C PHE A 11 -22.974 -15.309 13.996 1.00 0.00 C ATOM 181 O PHE A 11 -23.536 -15.893 14.897 1.00 0.00 O ATOM 182 CB PHE A 11 -21.068 -16.153 12.732 1.00 0.00 C ATOM 183 CG PHE A 11 -20.505 -16.779 13.945 1.00 0.00 C ATOM 184 CD1 PHE A 11 -20.099 -18.084 13.923 1.00 0.00 C ATOM 185 CD2 PHE A 11 -20.406 -16.048 15.105 1.00 0.00 C ATOM 186 CE1 PHE A 11 -19.589 -18.667 15.054 1.00 0.00 C ATOM 187 CE2 PHE A 11 -19.894 -16.626 16.241 1.00 0.00 C ATOM 188 CZ PHE A 11 -19.484 -17.939 16.215 1.00 0.00 C ATOM 0 H PHE A 11 -22.870 -14.284 11.677 1.00 0.00 H new ATOM 0 HA PHE A 11 -22.979 -17.041 12.701 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -20.779 -16.742 11.861 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -20.630 -15.163 12.607 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -20.180 -18.658 13.012 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -20.731 -15.018 15.123 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -19.270 -19.698 15.033 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -19.814 -16.051 17.152 1.00 0.00 H new ATOM 0 HZ PHE A 11 -19.080 -18.397 17.106 1.00 0.00 H new ATOM 198 N ILE A 12 -22.704 -13.994 14.039 1.00 0.00 N ATOM 199 CA ILE A 12 -23.035 -13.224 15.212 1.00 0.00 C ATOM 200 C ILE A 12 -24.440 -12.869 15.068 1.00 0.00 C ATOM 201 O ILE A 12 -25.146 -12.506 16.007 1.00 0.00 O ATOM 202 CB ILE A 12 -22.318 -11.899 15.364 1.00 0.00 C ATOM 203 CG1 ILE A 12 -21.504 -11.529 14.165 1.00 0.00 C ATOM 204 CG2 ILE A 12 -21.480 -11.908 16.645 1.00 0.00 C ATOM 205 CD1 ILE A 12 -22.348 -10.688 13.240 1.00 0.00 C ATOM 0 H ILE A 12 -22.266 -13.466 13.284 1.00 0.00 H new ATOM 0 HA ILE A 12 -22.759 -13.840 16.068 1.00 0.00 H new ATOM 0 HB ILE A 12 -23.077 -11.121 15.444 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -20.615 -10.977 14.469 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -21.162 -12.427 13.650 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -20.966 -10.953 16.750 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -22.131 -12.066 17.505 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -20.745 -12.712 16.594 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -21.763 -10.413 12.362 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -23.224 -11.257 12.928 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -22.668 -9.785 13.760 1.00 0.00 H new ATOM 217 N LEU A 13 -24.847 -12.996 13.840 1.00 0.00 N ATOM 218 CA LEU A 13 -26.112 -12.613 13.435 1.00 0.00 C ATOM 219 C LEU A 13 -26.989 -13.823 13.395 1.00 0.00 C ATOM 220 O LEU A 13 -28.159 -13.762 13.024 1.00 0.00 O ATOM 221 CB LEU A 13 -25.907 -11.943 12.108 1.00 0.00 C ATOM 222 CG LEU A 13 -26.062 -10.411 12.210 1.00 0.00 C ATOM 223 CD1 LEU A 13 -25.279 -9.842 13.419 1.00 0.00 C ATOM 224 CD2 LEU A 13 -25.632 -9.714 10.912 1.00 0.00 C ATOM 0 H LEU A 13 -24.271 -13.383 13.092 1.00 0.00 H new ATOM 0 HA LEU A 13 -26.617 -11.918 14.106 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -24.914 -12.183 11.729 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -26.626 -12.334 11.388 1.00 0.00 H new ATOM 0 HG LEU A 13 -27.121 -10.206 12.367 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -25.410 -8.761 13.461 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -25.655 -10.289 14.339 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -24.220 -10.075 13.309 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -25.755 -8.636 11.020 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -24.586 -9.941 10.706 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -26.250 -10.069 10.087 1.00 0.00 H new ATOM 236 N GLN A 14 -26.404 -14.959 13.817 1.00 0.00 N ATOM 237 CA GLN A 14 -27.116 -16.199 13.907 1.00 0.00 C ATOM 238 C GLN A 14 -26.370 -16.948 14.945 1.00 0.00 C ATOM 239 O GLN A 14 -26.099 -18.143 14.837 1.00 0.00 O ATOM 240 CB GLN A 14 -27.155 -17.027 12.610 1.00 0.00 C ATOM 241 CG GLN A 14 -27.971 -16.342 11.508 1.00 0.00 C ATOM 242 CD GLN A 14 -28.017 -17.253 10.289 1.00 0.00 C ATOM 243 OE1 GLN A 14 -28.130 -18.469 10.409 1.00 0.00 O ATOM 244 NE2 GLN A 14 -27.943 -16.652 9.076 1.00 0.00 N ATOM 0 H GLN A 14 -25.426 -15.019 14.099 1.00 0.00 H new ATOM 0 HA GLN A 14 -28.166 -16.007 14.128 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -26.137 -17.192 12.256 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -27.583 -18.007 12.820 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -28.981 -16.134 11.861 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -27.521 -15.384 11.246 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -27.849 -15.638 9.014 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -27.981 -17.214 8.225 1.00 0.00 H new ATOM 253 N ARG A 15 -26.042 -16.203 16.007 1.00 0.00 N ATOM 254 CA ARG A 15 -25.258 -16.720 17.078 1.00 0.00 C ATOM 255 C ARG A 15 -26.161 -17.328 18.106 1.00 0.00 C ATOM 256 O ARG A 15 -26.585 -16.670 19.055 1.00 0.00 O ATOM 257 CB ARG A 15 -24.426 -15.604 17.726 1.00 0.00 C ATOM 258 CG ARG A 15 -22.941 -15.968 17.834 1.00 0.00 C ATOM 259 CD ARG A 15 -22.154 -14.911 18.601 1.00 0.00 C ATOM 260 NE ARG A 15 -22.180 -15.254 20.055 1.00 0.00 N ATOM 261 CZ ARG A 15 -21.498 -14.486 20.957 1.00 0.00 C ATOM 262 NH1 ARG A 15 -20.792 -13.398 20.534 1.00 0.00 N ATOM 263 NH2 ARG A 15 -21.526 -14.809 22.282 1.00 0.00 N ATOM 0 H ARG A 15 -26.323 -15.230 16.126 1.00 0.00 H new ATOM 0 HA ARG A 15 -24.581 -17.477 16.683 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -24.531 -14.690 17.141 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -24.819 -15.393 18.721 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -22.838 -16.931 18.333 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -22.521 -16.080 16.835 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -21.126 -14.870 18.241 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -22.588 -13.925 18.438 1.00 0.00 H new ATOM 0 HE ARG A 15 -22.709 -16.065 20.376 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -20.772 -13.156 19.543 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -20.284 -12.826 21.209 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -22.055 -15.622 22.598 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -21.018 -14.238 22.957 1.00 0.00 H new ATOM 277 N LYS A 16 -26.480 -18.624 17.932 1.00 0.00 N ATOM 278 CA LYS A 16 -27.309 -19.299 18.891 1.00 0.00 C ATOM 279 C LYS A 16 -26.387 -20.103 19.756 1.00 0.00 C ATOM 280 O LYS A 16 -26.530 -21.316 19.899 1.00 0.00 O ATOM 281 CB LYS A 16 -28.345 -20.242 18.258 1.00 0.00 C ATOM 282 CG LYS A 16 -29.367 -20.733 19.283 1.00 0.00 C ATOM 283 CD LYS A 16 -30.436 -21.640 18.668 1.00 0.00 C ATOM 284 CE LYS A 16 -31.461 -22.117 19.698 1.00 0.00 C ATOM 285 NZ LYS A 16 -32.476 -22.979 19.053 1.00 0.00 N ATOM 0 H LYS A 16 -26.173 -19.197 17.146 1.00 0.00 H new ATOM 0 HA LYS A 16 -27.879 -18.552 19.443 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -28.861 -19.725 17.449 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -27.835 -21.097 17.815 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -28.849 -21.275 20.075 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -29.850 -19.874 19.748 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -30.950 -21.102 17.871 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -29.955 -22.505 18.211 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -30.958 -22.668 20.493 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -31.946 -21.259 20.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -33.165 -23.295 19.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -32.967 -22.441 18.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -32.010 -23.807 18.630 1.00 0.00 H new ATOM 299 N LYS A 17 -25.380 -19.415 20.332 1.00 0.00 N ATOM 300 CA LYS A 17 -24.436 -20.066 21.214 1.00 0.00 C ATOM 301 C LYS A 17 -23.743 -21.209 20.450 1.00 0.00 C ATOM 302 O LYS A 17 -23.248 -20.950 19.317 1.00 0.00 O ATOM 303 CB LYS A 17 -25.115 -20.639 22.477 1.00 0.00 C ATOM 304 CG LYS A 17 -25.845 -19.558 23.282 1.00 0.00 C ATOM 305 CD LYS A 17 -27.123 -20.082 23.933 1.00 0.00 C ATOM 306 CE LYS A 17 -27.821 -19.025 24.790 1.00 0.00 C ATOM 307 NZ LYS A 17 -29.096 -19.552 25.321 1.00 0.00 N ATOM 308 OXT LYS A 17 -23.686 -22.346 20.996 1.00 0.00 O ATOM 0 H LYS A 17 -25.214 -18.418 20.193 1.00 0.00 H new ATOM 0 HA LYS A 17 -23.712 -19.318 21.539 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -25.824 -21.414 22.186 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -24.364 -21.114 23.108 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -25.179 -19.171 24.054 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -26.091 -18.723 22.625 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -27.807 -20.426 23.157 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -26.883 -20.946 24.552 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -27.172 -18.729 25.614 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -28.009 -18.131 24.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -29.558 -18.823 25.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -29.720 -19.813 24.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -28.908 -20.391 25.905 1.00 0.00 H new