USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 131 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 : B 9 GLN :FLIP amide:sc=-0.00507 F(o=-0.62,f=-0.0051) USER MOD Single : B 11 LYS NZ :NH3+ -153:sc= -0.437 (180deg=-1.27!) USER MOD Single : B 15 GLN : amide:sc= -4.24! C(o=-4.2!,f=-12!) USER MOD Single : B 16 ASN :FLIP amide:sc= -4.72! C(o=-6.1!,f=-4.7!) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 23 LYS NZ :NH3+ 144:sc= 0.156 (180deg=-0.162) USER MOD ----------------------------------------------------------------- ATOM 87 N ARG B 8 2.589 4.513 1.806 1.00 0.00 N ATOM 88 CA ARG B 8 2.186 5.107 0.537 1.00 0.00 C ATOM 89 C ARG B 8 3.019 4.591 -0.637 1.00 0.00 C ATOM 90 O ARG B 8 2.509 4.477 -1.748 1.00 0.00 O ATOM 91 CB ARG B 8 2.267 6.627 0.624 1.00 0.00 C ATOM 92 CG ARG B 8 1.836 7.337 -0.650 1.00 0.00 C ATOM 93 CD ARG B 8 0.480 8.005 -0.486 1.00 0.00 C ATOM 94 NE ARG B 8 0.591 9.321 0.136 1.00 0.00 N ATOM 95 CZ ARG B 8 0.975 10.418 -0.513 1.00 0.00 C ATOM 96 NH1 ARG B 8 1.282 10.361 -1.803 1.00 0.00 N ATOM 97 NH2 ARG B 8 1.050 11.575 0.129 1.00 0.00 N ATOM 0 HA ARG B 8 1.154 4.810 0.349 1.00 0.00 H new ATOM 0 HB2 ARG B 8 1.642 6.969 1.449 1.00 0.00 H new ATOM 0 HB3 ARG B 8 3.292 6.914 0.861 1.00 0.00 H new ATOM 0 HG2 ARG B 8 2.581 8.086 -0.920 1.00 0.00 H new ATOM 0 HG3 ARG B 8 1.793 6.620 -1.470 1.00 0.00 H new ATOM 0 HD2 ARG B 8 0.004 8.104 -1.462 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -0.166 7.370 0.121 1.00 0.00 H new ATOM 0 HE ARG B 8 0.361 9.405 1.126 1.00 0.00 H new ATOM 0 HH11 ARG B 8 1.224 9.473 -2.302 1.00 0.00 H new ATOM 0 HH12 ARG B 8 1.576 11.205 -2.295 1.00 0.00 H new ATOM 0 HH21 ARG B 8 0.814 11.625 1.120 1.00 0.00 H new ATOM 0 HH22 ARG B 8 1.344 12.416 -0.368 1.00 0.00 H new ATOM 111 N GLN B 9 4.290 4.268 -0.399 1.00 0.00 N ATOM 112 CA GLN B 9 5.151 3.752 -1.467 1.00 0.00 C ATOM 113 C GLN B 9 4.417 2.674 -2.247 1.00 0.00 C ATOM 114 O GLN B 9 4.071 2.863 -3.413 1.00 0.00 O ATOM 115 CB GLN B 9 6.445 3.185 -0.889 1.00 0.00 C ATOM 116 CG GLN B 9 7.288 2.430 -1.909 1.00 0.00 C ATOM 117 CD GLN B 9 8.039 3.355 -2.847 1.00 0.00 C ATOM 118 OE1 GLN B 9 7.309 4.015 -3.739 1.00 0.00 O flip ATOM 119 NE2 GLN B 9 9.262 3.476 -2.770 1.00 0.00 N flip ATOM 0 H GLN B 9 4.743 4.352 0.511 1.00 0.00 H new ATOM 0 HA GLN B 9 5.402 4.574 -2.137 1.00 0.00 H new ATOM 0 HB2 GLN B 9 7.036 4.001 -0.474 1.00 0.00 H new ATOM 0 HB3 GLN B 9 6.202 2.516 -0.064 1.00 0.00 H new ATOM 0 HG2 GLN B 9 8.001 1.793 -1.385 1.00 0.00 H new ATOM 0 HG3 GLN B 9 6.643 1.773 -2.492 1.00 0.00 H new ATOM 0 HE21 GLN B 9 9.783 2.949 -2.069 1.00 0.00 H new ATOM 0 HE22 GLN B 9 9.754 4.103 -3.407 1.00 0.00 H new ATOM 128 N ILE B 10 4.142 1.563 -1.580 1.00 0.00 N ATOM 129 CA ILE B 10 3.400 0.478 -2.193 1.00 0.00 C ATOM 130 C ILE B 10 1.933 0.893 -2.275 1.00 0.00 C ATOM 131 O ILE B 10 1.032 0.193 -1.818 1.00 0.00 O ATOM 132 CB ILE B 10 3.613 -0.867 -1.422 1.00 0.00 C ATOM 133 CG1 ILE B 10 4.743 -1.660 -2.074 1.00 0.00 C ATOM 134 CG2 ILE B 10 2.363 -1.739 -1.391 1.00 0.00 C ATOM 135 CD1 ILE B 10 5.140 -2.887 -1.284 1.00 0.00 C ATOM 0 H ILE B 10 4.423 1.392 -0.614 1.00 0.00 H new ATOM 0 HA ILE B 10 3.767 0.290 -3.202 1.00 0.00 H new ATOM 0 HB ILE B 10 3.860 -0.602 -0.394 1.00 0.00 H new ATOM 0 HG12 ILE B 10 4.435 -1.963 -3.075 1.00 0.00 H new ATOM 0 HG13 ILE B 10 5.613 -1.013 -2.190 1.00 0.00 H new ATOM 0 HG21 ILE B 10 2.573 -2.657 -0.843 1.00 0.00 H new ATOM 0 HG22 ILE B 10 1.555 -1.199 -0.898 1.00 0.00 H new ATOM 0 HG23 ILE B 10 2.066 -1.985 -2.410 1.00 0.00 H new ATOM 0 HD11 ILE B 10 5.947 -3.407 -1.800 1.00 0.00 H new ATOM 0 HD12 ILE B 10 5.477 -2.587 -0.292 1.00 0.00 H new ATOM 0 HD13 ILE B 10 4.282 -3.553 -1.190 1.00 0.00 H new ATOM 147 N LYS B 11 1.694 2.056 -2.890 1.00 0.00 N ATOM 148 CA LYS B 11 0.340 2.546 -3.058 1.00 0.00 C ATOM 149 C LYS B 11 -0.293 1.811 -4.209 1.00 0.00 C ATOM 150 O LYS B 11 -0.898 2.388 -5.113 1.00 0.00 O ATOM 151 CB LYS B 11 0.286 4.057 -3.266 1.00 0.00 C ATOM 152 CG LYS B 11 1.295 4.595 -4.258 1.00 0.00 C ATOM 153 CD LYS B 11 1.147 6.098 -4.398 1.00 0.00 C ATOM 154 CE LYS B 11 2.403 6.745 -4.962 1.00 0.00 C ATOM 155 NZ LYS B 11 3.647 6.132 -4.421 1.00 0.00 N ATOM 0 H LYS B 11 2.418 2.663 -3.273 1.00 0.00 H new ATOM 0 HA LYS B 11 -0.218 2.355 -2.141 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -0.715 4.328 -3.603 1.00 0.00 H new ATOM 0 HB3 LYS B 11 0.443 4.548 -2.306 1.00 0.00 H new ATOM 0 HG2 LYS B 11 2.305 4.352 -3.928 1.00 0.00 H new ATOM 0 HG3 LYS B 11 1.153 4.117 -5.227 1.00 0.00 H new ATOM 0 HD2 LYS B 11 0.301 6.320 -5.049 1.00 0.00 H new ATOM 0 HD3 LYS B 11 0.922 6.532 -3.424 1.00 0.00 H new ATOM 0 HE2 LYS B 11 2.399 6.655 -6.048 1.00 0.00 H new ATOM 0 HE3 LYS B 11 2.395 7.810 -4.731 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 4.416 6.832 -4.441 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 3.484 5.824 -3.441 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 3.911 5.311 -5.003 1.00 0.00 H new ATOM 169 N ILE B 12 -0.143 0.504 -4.126 1.00 0.00 N ATOM 170 CA ILE B 12 -0.675 -0.419 -5.083 1.00 0.00 C ATOM 171 C ILE B 12 -1.615 -1.375 -4.344 1.00 0.00 C ATOM 172 O ILE B 12 -2.589 -1.870 -4.911 1.00 0.00 O ATOM 173 CB ILE B 12 0.454 -1.215 -5.781 1.00 0.00 C ATOM 174 CG1 ILE B 12 1.833 -0.579 -5.525 1.00 0.00 C ATOM 175 CG2 ILE B 12 0.184 -1.320 -7.274 1.00 0.00 C ATOM 176 CD1 ILE B 12 1.941 0.874 -5.945 1.00 0.00 C ATOM 0 H ILE B 12 0.367 0.052 -3.367 1.00 0.00 H new ATOM 0 HA ILE B 12 -1.214 0.128 -5.857 1.00 0.00 H new ATOM 0 HB ILE B 12 0.467 -2.218 -5.355 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.063 -0.655 -4.462 1.00 0.00 H new ATOM 0 HG13 ILE B 12 2.590 -1.155 -6.057 1.00 0.00 H new ATOM 0 HG21 ILE B 12 0.987 -1.883 -7.750 1.00 0.00 H new ATOM 0 HG22 ILE B 12 -0.764 -1.832 -7.437 1.00 0.00 H new ATOM 0 HG23 ILE B 12 0.135 -0.321 -7.706 1.00 0.00 H new ATOM 0 HD11 ILE B 12 2.944 1.242 -5.729 1.00 0.00 H new ATOM 0 HD12 ILE B 12 1.746 0.959 -7.014 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.211 1.467 -5.394 1.00 0.00 H new ATOM 214 N PHE B 14 -0.920 -2.600 -0.072 1.00 0.00 N ATOM 215 CA PHE B 14 -0.697 -2.332 1.355 1.00 0.00 C ATOM 216 C PHE B 14 -0.614 -0.851 1.640 1.00 0.00 C ATOM 217 O PHE B 14 -1.334 -0.330 2.486 1.00 0.00 O ATOM 218 CB PHE B 14 0.566 -3.034 1.845 1.00 0.00 C ATOM 219 CG PHE B 14 0.281 -4.339 2.520 1.00 0.00 C ATOM 220 CD1 PHE B 14 -0.221 -5.412 1.802 1.00 0.00 C ATOM 221 CD2 PHE B 14 0.508 -4.490 3.877 1.00 0.00 C ATOM 222 CE1 PHE B 14 -0.487 -6.616 2.426 1.00 0.00 C ATOM 223 CE2 PHE B 14 0.244 -5.692 4.508 1.00 0.00 C ATOM 224 CZ PHE B 14 -0.254 -6.756 3.781 1.00 0.00 C ATOM 0 HA PHE B 14 -1.555 -2.729 1.897 1.00 0.00 H new ATOM 0 HB2 PHE B 14 1.232 -3.206 0.999 1.00 0.00 H new ATOM 0 HB3 PHE B 14 1.094 -2.379 2.538 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -0.406 -5.307 0.743 1.00 0.00 H new ATOM 0 HD2 PHE B 14 0.896 -3.660 4.449 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -0.876 -7.446 1.856 1.00 0.00 H new ATOM 0 HE2 PHE B 14 0.427 -5.799 5.567 1.00 0.00 H new ATOM 0 HZ PHE B 14 -0.461 -7.696 4.271 1.00 0.00 H new ATOM 234 N GLN B 15 0.241 -0.174 0.913 1.00 0.00 N ATOM 235 CA GLN B 15 0.387 1.252 1.064 1.00 0.00 C ATOM 236 C GLN B 15 -0.574 1.942 0.104 1.00 0.00 C ATOM 237 O GLN B 15 -0.408 3.112 -0.240 1.00 0.00 O ATOM 238 CB GLN B 15 1.838 1.649 0.813 1.00 0.00 C ATOM 239 CG GLN B 15 2.667 1.660 2.085 1.00 0.00 C ATOM 240 CD GLN B 15 2.704 0.310 2.771 1.00 0.00 C ATOM 241 OE1 GLN B 15 2.293 -0.697 2.201 1.00 0.00 O ATOM 242 NE2 GLN B 15 3.200 0.282 4.001 1.00 0.00 N ATOM 0 H GLN B 15 0.849 -0.591 0.208 1.00 0.00 H new ATOM 0 HA GLN B 15 0.140 1.564 2.079 1.00 0.00 H new ATOM 0 HB2 GLN B 15 2.283 0.955 0.100 1.00 0.00 H new ATOM 0 HB3 GLN B 15 1.867 2.638 0.356 1.00 0.00 H new ATOM 0 HG2 GLN B 15 3.685 1.970 1.848 1.00 0.00 H new ATOM 0 HG3 GLN B 15 2.260 2.401 2.773 1.00 0.00 H new ATOM 0 HE21 GLN B 15 3.531 1.143 4.437 1.00 0.00 H new ATOM 0 HE22 GLN B 15 3.251 -0.600 4.510 1.00 0.00 H new ATOM 251 N ASN B 16 -1.594 1.176 -0.320 1.00 0.00 N ATOM 252 CA ASN B 16 -2.614 1.651 -1.240 1.00 0.00 C ATOM 253 C ASN B 16 -4.023 1.496 -0.667 1.00 0.00 C ATOM 254 O ASN B 16 -4.949 2.108 -1.154 1.00 0.00 O ATOM 255 CB ASN B 16 -2.551 0.853 -2.533 1.00 0.00 C ATOM 256 CG ASN B 16 -3.205 1.571 -3.700 1.00 0.00 C ATOM 257 OD1 ASN B 16 -2.967 2.873 -3.811 1.00 0.00 O flip ATOM 258 ND2 ASN B 16 -3.918 0.959 -4.495 1.00 0.00 N flip ATOM 0 H ASN B 16 -1.725 0.208 -0.027 1.00 0.00 H new ATOM 0 HA ASN B 16 -2.416 2.709 -1.415 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.509 0.647 -2.777 1.00 0.00 H new ATOM 0 HB3 ASN B 16 -3.040 -0.110 -2.385 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -4.075 -0.041 -4.373 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -4.352 1.452 -5.275 1.00 0.00 H new ATOM 265 N ARG B 17 -4.206 0.634 0.324 1.00 0.00 N ATOM 266 CA ARG B 17 -5.548 0.399 0.871 1.00 0.00 C ATOM 267 C ARG B 17 -6.475 -0.001 -0.267 1.00 0.00 C ATOM 268 O ARG B 17 -7.689 0.171 -0.194 1.00 0.00 O ATOM 269 CB ARG B 17 -6.114 1.664 1.533 1.00 0.00 C ATOM 270 CG ARG B 17 -7.523 1.521 2.094 1.00 0.00 C ATOM 271 CD ARG B 17 -7.917 2.745 2.907 1.00 0.00 C ATOM 272 NE ARG B 17 -8.842 2.415 3.987 1.00 0.00 N ATOM 273 CZ ARG B 17 -9.420 3.322 4.771 1.00 0.00 C ATOM 274 NH1 ARG B 17 -9.182 4.615 4.589 1.00 0.00 N ATOM 275 NH2 ARG B 17 -10.241 2.935 5.737 1.00 0.00 N ATOM 0 H ARG B 17 -3.462 0.092 0.763 1.00 0.00 H new ATOM 0 HA ARG B 17 -5.478 -0.387 1.623 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -5.446 1.963 2.341 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -6.111 2.472 0.801 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -8.230 1.381 1.277 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -7.579 0.631 2.721 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -7.022 3.205 3.325 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -8.377 3.483 2.250 1.00 0.00 H new ATOM 0 HE ARG B 17 -9.058 1.432 4.150 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -8.553 4.918 3.845 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -9.628 5.306 5.193 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -10.429 1.943 5.879 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -10.684 3.630 6.338 1.00 0.00 H new ATOM 289 N ARG B 18 -5.864 -0.459 -1.356 1.00 0.00 N ATOM 290 CA ARG B 18 -6.574 -0.802 -2.573 1.00 0.00 C ATOM 291 C ARG B 18 -6.562 0.435 -3.480 1.00 0.00 C ATOM 292 O ARG B 18 -6.673 0.328 -4.700 1.00 0.00 O ATOM 293 CB ARG B 18 -8.013 -1.259 -2.300 1.00 0.00 C ATOM 294 CG ARG B 18 -8.636 -2.033 -3.452 1.00 0.00 C ATOM 295 CD ARG B 18 -9.994 -1.466 -3.837 1.00 0.00 C ATOM 296 NE ARG B 18 -11.048 -1.896 -2.922 1.00 0.00 N ATOM 297 CZ ARG B 18 -11.670 -3.070 -3.005 1.00 0.00 C ATOM 298 NH1 ARG B 18 -11.347 -3.937 -3.957 1.00 0.00 N ATOM 299 NH2 ARG B 18 -12.620 -3.380 -2.132 1.00 0.00 N ATOM 0 H ARG B 18 -4.856 -0.602 -1.414 1.00 0.00 H new ATOM 0 HA ARG B 18 -6.076 -1.644 -3.054 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -8.024 -1.883 -1.406 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -8.628 -0.385 -2.086 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -7.970 -2.002 -4.314 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -8.745 -3.080 -3.171 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -9.943 -0.377 -3.845 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -10.244 -1.780 -4.850 1.00 0.00 H new ATOM 0 HE ARG B 18 -11.324 -1.259 -2.175 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -10.618 -3.706 -4.631 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -11.828 -4.835 -4.014 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -12.873 -2.719 -1.398 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -13.097 -4.279 -2.195 1.00 0.00 H new ATOM 380 N LYS B 22 -3.513 0.673 2.972 1.00 0.00 N ATOM 381 CA LYS B 22 -4.056 -0.203 3.990 1.00 0.00 C ATOM 382 C LYS B 22 -3.708 -1.666 3.692 1.00 0.00 C ATOM 383 O LYS B 22 -2.709 -2.185 4.191 1.00 0.00 O ATOM 384 CB LYS B 22 -5.573 -0.012 4.086 1.00 0.00 C ATOM 385 CG LYS B 22 -6.233 -0.858 5.163 1.00 0.00 C ATOM 386 CD LYS B 22 -7.687 -1.149 4.828 1.00 0.00 C ATOM 387 CE LYS B 22 -7.814 -1.941 3.536 1.00 0.00 C ATOM 388 NZ LYS B 22 -9.146 -2.596 3.415 1.00 0.00 N ATOM 0 HA LYS B 22 -3.609 0.056 4.950 1.00 0.00 H new ATOM 0 HB2 LYS B 22 -5.785 1.039 4.282 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -6.022 -0.253 3.122 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -5.689 -1.796 5.275 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -6.175 -0.340 6.120 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -8.145 -1.707 5.645 1.00 0.00 H new ATOM 0 HD3 LYS B 22 -8.235 -0.211 4.736 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -7.658 -1.277 2.686 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -7.032 -2.699 3.496 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -9.192 -3.126 2.521 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -9.285 -3.249 4.212 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -9.892 -1.871 3.427 1.00 0.00 H new ATOM 402 N LYS B 23 -4.530 -2.326 2.876 1.00 0.00 N ATOM 403 CA LYS B 23 -4.297 -3.721 2.516 1.00 0.00 C ATOM 404 C LYS B 23 -3.969 -3.850 1.032 1.00 0.00 C ATOM 405 O LYS B 23 -4.541 -3.153 0.195 1.00 0.00 O ATOM 406 CB LYS B 23 -5.525 -4.570 2.843 1.00 0.00 C ATOM 407 CG LYS B 23 -5.809 -4.687 4.333 1.00 0.00 C ATOM 408 CD LYS B 23 -4.692 -5.419 5.059 1.00 0.00 C ATOM 409 CE LYS B 23 -4.661 -6.896 4.699 1.00 0.00 C ATOM 410 NZ LYS B 23 -3.336 -7.310 4.163 1.00 0.00 N ATOM 0 H LYS B 23 -5.362 -1.915 2.453 1.00 0.00 H new ATOM 0 HA LYS B 23 -3.448 -4.079 3.098 1.00 0.00 H new ATOM 0 HB2 LYS B 23 -6.396 -4.139 2.349 1.00 0.00 H new ATOM 0 HB3 LYS B 23 -5.386 -5.569 2.429 1.00 0.00 H new ATOM 0 HG2 LYS B 23 -5.930 -3.692 4.760 1.00 0.00 H new ATOM 0 HG3 LYS B 23 -6.750 -5.216 4.484 1.00 0.00 H new ATOM 0 HD2 LYS B 23 -3.734 -4.963 4.808 1.00 0.00 H new ATOM 0 HD3 LYS B 23 -4.824 -5.309 6.135 1.00 0.00 H new ATOM 0 HE2 LYS B 23 -4.897 -7.490 5.582 1.00 0.00 H new ATOM 0 HE3 LYS B 23 -5.433 -7.105 3.959 1.00 0.00 H new ATOM 0 HZ1 LYS B 23 -3.118 -8.275 4.484 1.00 0.00 H new ATOM 0 HZ2 LYS B 23 -3.360 -7.288 3.123 1.00 0.00 H new ATOM 0 HZ3 LYS B 23 -2.603 -6.657 4.506 1.00 0.00 H new