USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=2 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 : amide:sc= -0.0661 X(o=-0.066,f=0) USER MOD Single : B 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 GLN :FLIP amide:sc= -0.556 F(o=-1.7,f=-0.56) USER MOD Single : B 16 ASN : amide:sc= -5.34! C(o=-5.3!,f=-6.1!) USER MOD Single : B 22 LYS NZ :NH3+ 172:sc= -0.761 (180deg=-0.965) USER MOD Single : B 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 87 N ARG B 8 2.530 4.723 1.830 1.00 0.00 N ATOM 88 CA ARG B 8 2.051 5.181 0.531 1.00 0.00 C ATOM 89 C ARG B 8 2.914 4.650 -0.616 1.00 0.00 C ATOM 90 O ARG B 8 2.442 4.536 -1.744 1.00 0.00 O ATOM 91 CB ARG B 8 1.996 6.706 0.495 1.00 0.00 C ATOM 92 CG ARG B 8 1.568 7.272 -0.851 1.00 0.00 C ATOM 93 CD ARG B 8 2.754 7.799 -1.641 1.00 0.00 C ATOM 94 NE ARG B 8 2.976 9.227 -1.410 1.00 0.00 N ATOM 95 CZ ARG B 8 3.899 9.717 -0.581 1.00 0.00 C ATOM 96 NH1 ARG B 8 4.694 8.905 0.105 1.00 0.00 N ATOM 97 NH2 ARG B 8 4.026 11.029 -0.439 1.00 0.00 N ATOM 0 HA ARG B 8 1.045 4.784 0.393 1.00 0.00 H new ATOM 0 HB2 ARG B 8 1.304 7.054 1.262 1.00 0.00 H new ATOM 0 HB3 ARG B 8 2.979 7.102 0.750 1.00 0.00 H new ATOM 0 HG2 ARG B 8 1.062 6.497 -1.427 1.00 0.00 H new ATOM 0 HG3 ARG B 8 0.848 8.075 -0.696 1.00 0.00 H new ATOM 0 HD2 ARG B 8 3.650 7.243 -1.364 1.00 0.00 H new ATOM 0 HD3 ARG B 8 2.587 7.625 -2.704 1.00 0.00 H new ATOM 0 HE ARG B 8 2.388 9.890 -1.915 1.00 0.00 H new ATOM 0 HH11 ARG B 8 4.603 7.894 0.001 1.00 0.00 H new ATOM 0 HH12 ARG B 8 5.396 9.292 0.736 1.00 0.00 H new ATOM 0 HH21 ARG B 8 3.419 11.660 -0.963 1.00 0.00 H new ATOM 0 HH22 ARG B 8 4.731 11.408 0.194 1.00 0.00 H new ATOM 111 N GLN B 9 4.171 4.313 -0.334 1.00 0.00 N ATOM 112 CA GLN B 9 5.064 3.780 -1.366 1.00 0.00 C ATOM 113 C GLN B 9 4.348 2.707 -2.168 1.00 0.00 C ATOM 114 O GLN B 9 4.003 2.919 -3.330 1.00 0.00 O ATOM 115 CB GLN B 9 6.322 3.203 -0.728 1.00 0.00 C ATOM 116 CG GLN B 9 7.216 2.458 -1.709 1.00 0.00 C ATOM 117 CD GLN B 9 7.958 3.390 -2.646 1.00 0.00 C ATOM 118 OE1 GLN B 9 9.130 3.701 -2.431 1.00 0.00 O ATOM 119 NE2 GLN B 9 7.279 3.839 -3.694 1.00 0.00 N ATOM 0 H GLN B 9 4.593 4.398 0.591 1.00 0.00 H new ATOM 0 HA GLN B 9 5.351 4.591 -2.035 1.00 0.00 H new ATOM 0 HB2 GLN B 9 6.892 4.013 -0.272 1.00 0.00 H new ATOM 0 HB3 GLN B 9 6.034 2.525 0.075 1.00 0.00 H new ATOM 0 HG2 GLN B 9 7.937 1.858 -1.154 1.00 0.00 H new ATOM 0 HG3 GLN B 9 6.610 1.767 -2.295 1.00 0.00 H new ATOM 0 HE21 GLN B 9 6.309 3.555 -3.833 1.00 0.00 H new ATOM 0 HE22 GLN B 9 7.727 4.468 -4.361 1.00 0.00 H new ATOM 128 N ILE B 10 4.084 1.575 -1.530 1.00 0.00 N ATOM 129 CA ILE B 10 3.356 0.502 -2.179 1.00 0.00 C ATOM 130 C ILE B 10 1.892 0.916 -2.256 1.00 0.00 C ATOM 131 O ILE B 10 0.995 0.248 -1.743 1.00 0.00 O ATOM 132 CB ILE B 10 3.571 -0.864 -1.455 1.00 0.00 C ATOM 133 CG1 ILE B 10 4.757 -1.589 -2.092 1.00 0.00 C ATOM 134 CG2 ILE B 10 2.343 -1.768 -1.525 1.00 0.00 C ATOM 135 CD1 ILE B 10 5.184 -2.828 -1.339 1.00 0.00 C ATOM 0 H ILE B 10 4.363 1.380 -0.569 1.00 0.00 H new ATOM 0 HA ILE B 10 3.733 0.342 -3.189 1.00 0.00 H new ATOM 0 HB ILE B 10 3.760 -0.647 -0.404 1.00 0.00 H new ATOM 0 HG12 ILE B 10 4.496 -1.866 -3.113 1.00 0.00 H new ATOM 0 HG13 ILE B 10 5.601 -0.902 -2.154 1.00 0.00 H new ATOM 0 HG21 ILE B 10 2.550 -2.704 -1.005 1.00 0.00 H new ATOM 0 HG22 ILE B 10 1.497 -1.270 -1.052 1.00 0.00 H new ATOM 0 HG23 ILE B 10 2.104 -1.977 -2.568 1.00 0.00 H new ATOM 0 HD11 ILE B 10 6.030 -3.290 -1.848 1.00 0.00 H new ATOM 0 HD12 ILE B 10 5.476 -2.555 -0.325 1.00 0.00 H new ATOM 0 HD13 ILE B 10 4.354 -3.534 -1.300 1.00 0.00 H new ATOM 147 N LYS B 11 1.659 2.046 -2.931 1.00 0.00 N ATOM 148 CA LYS B 11 0.318 2.564 -3.116 1.00 0.00 C ATOM 149 C LYS B 11 -0.338 1.795 -4.235 1.00 0.00 C ATOM 150 O LYS B 11 -1.039 2.343 -5.087 1.00 0.00 O ATOM 151 CB LYS B 11 0.334 4.060 -3.411 1.00 0.00 C ATOM 152 CG LYS B 11 1.282 4.456 -4.530 1.00 0.00 C ATOM 153 CD LYS B 11 0.597 5.355 -5.549 1.00 0.00 C ATOM 154 CE LYS B 11 1.295 6.701 -5.667 1.00 0.00 C ATOM 155 NZ LYS B 11 2.327 6.699 -6.740 1.00 0.00 N ATOM 0 H LYS B 11 2.391 2.615 -3.356 1.00 0.00 H new ATOM 0 HA LYS B 11 -0.252 2.435 -2.196 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -0.675 4.380 -3.672 1.00 0.00 H new ATOM 0 HB3 LYS B 11 0.614 4.596 -2.504 1.00 0.00 H new ATOM 0 HG2 LYS B 11 2.146 4.972 -4.111 1.00 0.00 H new ATOM 0 HG3 LYS B 11 1.655 3.560 -5.026 1.00 0.00 H new ATOM 0 HD2 LYS B 11 0.588 4.863 -6.521 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -0.443 5.508 -5.259 1.00 0.00 H new ATOM 0 HE2 LYS B 11 0.557 7.476 -5.875 1.00 0.00 H new ATOM 0 HE3 LYS B 11 1.762 6.953 -4.715 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 2.779 7.634 -6.788 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 3.045 5.977 -6.529 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 1.878 6.484 -7.653 1.00 0.00 H new ATOM 169 N ILE B 12 -0.093 0.501 -4.191 1.00 0.00 N ATOM 170 CA ILE B 12 -0.619 -0.438 -5.135 1.00 0.00 C ATOM 171 C ILE B 12 -1.567 -1.383 -4.392 1.00 0.00 C ATOM 172 O ILE B 12 -2.538 -1.880 -4.960 1.00 0.00 O ATOM 173 CB ILE B 12 0.520 -1.240 -5.808 1.00 0.00 C ATOM 174 CG1 ILE B 12 1.894 -0.588 -5.552 1.00 0.00 C ATOM 175 CG2 ILE B 12 0.266 -1.376 -7.300 1.00 0.00 C ATOM 176 CD1 ILE B 12 1.980 0.877 -5.939 1.00 0.00 C ATOM 0 H ILE B 12 0.494 0.072 -3.475 1.00 0.00 H new ATOM 0 HA ILE B 12 -1.156 0.093 -5.921 1.00 0.00 H new ATOM 0 HB ILE B 12 0.535 -2.235 -5.363 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.136 -0.686 -4.494 1.00 0.00 H new ATOM 0 HG13 ILE B 12 2.653 -1.142 -6.105 1.00 0.00 H new ATOM 0 HG21 ILE B 12 1.077 -1.943 -7.757 1.00 0.00 H new ATOM 0 HG22 ILE B 12 -0.677 -1.897 -7.462 1.00 0.00 H new ATOM 0 HG23 ILE B 12 0.216 -0.386 -7.752 1.00 0.00 H new ATOM 0 HD11 ILE B 12 2.981 1.252 -5.724 1.00 0.00 H new ATOM 0 HD12 ILE B 12 1.773 0.985 -7.004 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.248 1.448 -5.367 1.00 0.00 H new ATOM 214 N PHE B 14 -0.953 -2.597 -0.074 1.00 0.00 N ATOM 215 CA PHE B 14 -0.764 -2.304 1.353 1.00 0.00 C ATOM 216 C PHE B 14 -0.694 -0.816 1.603 1.00 0.00 C ATOM 217 O PHE B 14 -1.503 -0.267 2.340 1.00 0.00 O ATOM 218 CB PHE B 14 0.489 -2.984 1.888 1.00 0.00 C ATOM 219 CG PHE B 14 0.191 -4.238 2.648 1.00 0.00 C ATOM 220 CD1 PHE B 14 -0.331 -5.345 2.000 1.00 0.00 C ATOM 221 CD2 PHE B 14 0.430 -4.312 4.010 1.00 0.00 C ATOM 222 CE1 PHE B 14 -0.609 -6.504 2.695 1.00 0.00 C ATOM 223 CE2 PHE B 14 0.153 -5.468 4.713 1.00 0.00 C ATOM 224 CZ PHE B 14 -0.367 -6.566 4.055 1.00 0.00 C ATOM 0 HA PHE B 14 -1.629 -2.700 1.884 1.00 0.00 H new ATOM 0 HB2 PHE B 14 1.153 -3.218 1.056 1.00 0.00 H new ATOM 0 HB3 PHE B 14 1.024 -2.290 2.537 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -0.523 -5.301 0.938 1.00 0.00 H new ATOM 0 HD2 PHE B 14 0.837 -3.456 4.528 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -1.015 -7.361 2.178 1.00 0.00 H new ATOM 0 HE2 PHE B 14 0.343 -5.514 5.775 1.00 0.00 H new ATOM 0 HZ PHE B 14 -0.584 -7.471 4.602 1.00 0.00 H new ATOM 234 N GLN B 15 0.250 -0.158 0.964 1.00 0.00 N ATOM 235 CA GLN B 15 0.377 1.276 1.097 1.00 0.00 C ATOM 236 C GLN B 15 -0.581 1.944 0.116 1.00 0.00 C ATOM 237 O GLN B 15 -0.397 3.098 -0.269 1.00 0.00 O ATOM 238 CB GLN B 15 1.823 1.700 0.853 1.00 0.00 C ATOM 239 CG GLN B 15 2.667 1.719 2.122 1.00 0.00 C ATOM 240 CD GLN B 15 2.388 0.546 3.049 1.00 0.00 C ATOM 241 OE1 GLN B 15 1.349 0.667 3.867 1.00 0.00 O flip ATOM 242 NE2 GLN B 15 3.103 -0.452 3.037 1.00 0.00 N flip ATOM 0 H GLN B 15 0.938 -0.592 0.349 1.00 0.00 H new ATOM 0 HA GLN B 15 0.116 1.588 2.108 1.00 0.00 H new ATOM 0 HB2 GLN B 15 2.277 1.020 0.133 1.00 0.00 H new ATOM 0 HB3 GLN B 15 1.832 2.693 0.404 1.00 0.00 H new ATOM 0 HG2 GLN B 15 3.722 1.714 1.848 1.00 0.00 H new ATOM 0 HG3 GLN B 15 2.482 2.649 2.659 1.00 0.00 H new ATOM 0 HE21 GLN B 15 3.892 -0.506 2.393 1.00 0.00 H new ATOM 0 HE22 GLN B 15 2.908 -1.227 3.671 1.00 0.00 H new ATOM 251 N ASN B 16 -1.613 1.178 -0.278 1.00 0.00 N ATOM 252 CA ASN B 16 -2.632 1.630 -1.212 1.00 0.00 C ATOM 253 C ASN B 16 -4.041 1.476 -0.643 1.00 0.00 C ATOM 254 O ASN B 16 -4.971 2.075 -1.142 1.00 0.00 O ATOM 255 CB ASN B 16 -2.551 0.809 -2.487 1.00 0.00 C ATOM 256 CG ASN B 16 -3.190 1.509 -3.671 1.00 0.00 C ATOM 257 OD1 ASN B 16 -3.106 2.729 -3.803 1.00 0.00 O ATOM 258 ND2 ASN B 16 -3.833 0.737 -4.539 1.00 0.00 N ATOM 0 H ASN B 16 -1.755 0.223 0.051 1.00 0.00 H new ATOM 0 HA ASN B 16 -2.445 2.686 -1.406 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.506 0.599 -2.714 1.00 0.00 H new ATOM 0 HB3 ASN B 16 -3.042 -0.151 -2.329 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -4.283 1.152 -5.355 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -3.877 -0.271 -4.390 1.00 0.00 H new ATOM 265 N ARG B 17 -4.221 0.629 0.363 1.00 0.00 N ATOM 266 CA ARG B 17 -5.561 0.388 0.910 1.00 0.00 C ATOM 267 C ARG B 17 -6.488 -0.001 -0.232 1.00 0.00 C ATOM 268 O ARG B 17 -7.700 0.196 -0.168 1.00 0.00 O ATOM 269 CB ARG B 17 -6.146 1.635 1.587 1.00 0.00 C ATOM 270 CG ARG B 17 -7.534 1.433 2.179 1.00 0.00 C ATOM 271 CD ARG B 17 -7.862 2.501 3.212 1.00 0.00 C ATOM 272 NE ARG B 17 -9.101 3.207 2.891 1.00 0.00 N ATOM 273 CZ ARG B 17 -10.316 2.726 3.146 1.00 0.00 C ATOM 274 NH1 ARG B 17 -10.461 1.548 3.740 1.00 0.00 N ATOM 275 NH2 ARG B 17 -11.390 3.428 2.811 1.00 0.00 N ATOM 0 H ARG B 17 -3.473 0.103 0.814 1.00 0.00 H new ATOM 0 HA ARG B 17 -5.477 -0.401 1.657 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -5.469 1.956 2.379 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -6.189 2.444 0.858 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -8.277 1.456 1.382 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -7.593 0.448 2.642 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -7.951 2.040 4.195 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -7.041 3.216 3.269 1.00 0.00 H new ATOM 0 HE ARG B 17 -9.031 4.122 2.445 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -9.639 1.005 4.004 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -11.395 1.185 3.932 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -11.285 4.336 2.358 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -12.321 3.060 3.006 1.00 0.00 H new ATOM 289 N ARG B 18 -5.878 -0.472 -1.313 1.00 0.00 N ATOM 290 CA ARG B 18 -6.585 -0.806 -2.532 1.00 0.00 C ATOM 291 C ARG B 18 -6.543 0.424 -3.448 1.00 0.00 C ATOM 292 O ARG B 18 -6.626 0.306 -4.670 1.00 0.00 O ATOM 293 CB ARG B 18 -8.033 -1.235 -2.267 1.00 0.00 C ATOM 294 CG ARG B 18 -8.596 -2.162 -3.333 1.00 0.00 C ATOM 295 CD ARG B 18 -7.912 -3.522 -3.311 1.00 0.00 C ATOM 296 NE ARG B 18 -7.410 -3.902 -4.628 1.00 0.00 N ATOM 297 CZ ARG B 18 -8.192 -4.209 -5.661 1.00 0.00 C ATOM 298 NH1 ARG B 18 -9.513 -4.185 -5.532 1.00 0.00 N ATOM 299 NH2 ARG B 18 -7.652 -4.541 -6.826 1.00 0.00 N ATOM 0 H ARG B 18 -4.872 -0.632 -1.363 1.00 0.00 H new ATOM 0 HA ARG B 18 -6.099 -1.659 -3.005 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -8.084 -1.734 -1.299 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -8.661 -0.346 -2.201 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -9.667 -2.290 -3.176 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -8.470 -1.707 -4.315 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -7.086 -3.501 -2.600 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -8.616 -4.276 -2.960 1.00 0.00 H new ATOM 0 HE ARG B 18 -6.400 -3.934 -4.765 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -9.934 -3.930 -4.638 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -10.107 -4.421 -6.327 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -6.638 -4.561 -6.931 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -8.251 -4.776 -7.617 1.00 0.00 H new ATOM 380 N LYS B 22 -3.509 0.652 2.977 1.00 0.00 N ATOM 381 CA LYS B 22 -4.056 -0.226 3.992 1.00 0.00 C ATOM 382 C LYS B 22 -3.694 -1.688 3.700 1.00 0.00 C ATOM 383 O LYS B 22 -2.722 -2.211 4.245 1.00 0.00 O ATOM 384 CB LYS B 22 -5.575 -0.040 4.074 1.00 0.00 C ATOM 385 CG LYS B 22 -6.223 -0.733 5.262 1.00 0.00 C ATOM 386 CD LYS B 22 -6.698 -2.138 4.911 1.00 0.00 C ATOM 387 CE LYS B 22 -7.669 -2.141 3.732 1.00 0.00 C ATOM 388 NZ LYS B 22 -8.887 -1.330 4.005 1.00 0.00 N ATOM 0 HA LYS B 22 -3.621 0.034 4.957 1.00 0.00 H new ATOM 0 HB2 LYS B 22 -5.797 1.026 4.123 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -6.026 -0.418 3.156 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -5.510 -0.786 6.085 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -7.069 -0.140 5.611 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -5.837 -2.762 4.672 1.00 0.00 H new ATOM 0 HD3 LYS B 22 -7.183 -2.584 5.780 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -7.165 -1.751 2.848 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -7.961 -3.167 3.506 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -9.452 -1.248 3.136 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -9.454 -1.793 4.744 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -8.607 -0.381 4.327 1.00 0.00 H new ATOM 402 N LYS B 23 -4.471 -2.344 2.836 1.00 0.00 N ATOM 403 CA LYS B 23 -4.214 -3.737 2.478 1.00 0.00 C ATOM 404 C LYS B 23 -3.907 -3.868 0.989 1.00 0.00 C ATOM 405 O LYS B 23 -4.422 -3.108 0.169 1.00 0.00 O ATOM 406 CB LYS B 23 -5.415 -4.617 2.835 1.00 0.00 C ATOM 407 CG LYS B 23 -5.073 -5.764 3.770 1.00 0.00 C ATOM 408 CD LYS B 23 -4.785 -5.269 5.179 1.00 0.00 C ATOM 409 CE LYS B 23 -5.967 -5.506 6.105 1.00 0.00 C ATOM 410 NZ LYS B 23 -5.909 -6.847 6.749 1.00 0.00 N ATOM 0 H LYS B 23 -5.281 -1.933 2.373 1.00 0.00 H new ATOM 0 HA LYS B 23 -3.346 -4.072 3.047 1.00 0.00 H new ATOM 0 HB2 LYS B 23 -6.183 -3.998 3.299 1.00 0.00 H new ATOM 0 HB3 LYS B 23 -5.843 -5.022 1.918 1.00 0.00 H new ATOM 0 HG2 LYS B 23 -5.900 -6.473 3.795 1.00 0.00 H new ATOM 0 HG3 LYS B 23 -4.205 -6.300 3.387 1.00 0.00 H new ATOM 0 HD2 LYS B 23 -3.905 -5.779 5.572 1.00 0.00 H new ATOM 0 HD3 LYS B 23 -4.551 -4.205 5.151 1.00 0.00 H new ATOM 0 HE2 LYS B 23 -5.985 -4.734 6.875 1.00 0.00 H new ATOM 0 HE3 LYS B 23 -6.895 -5.415 5.540 1.00 0.00 H new ATOM 0 HZ1 LYS B 23 -6.733 -6.969 7.372 1.00 0.00 H new ATOM 0 HZ2 LYS B 23 -5.917 -7.585 6.016 1.00 0.00 H new ATOM 0 HZ3 LYS B 23 -5.036 -6.926 7.309 1.00 0.00 H new