USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=1 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 X(o=0,f=0) USER MOD Single : B 11 LYS NZ :NH3+ -150:sc= -2.71 (180deg=-6.15!) USER MOD Single : B 15 GLN : amide:sc= -2.54! C(o=-2.5!,f=-4.4!) USER MOD Single : B 16 ASN : amide:sc= -4.16! C(o=-4.2!,f=-6!) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 87 N ARG B 8 2.684 4.870 1.521 1.00 0.00 N ATOM 88 CA ARG B 8 2.265 5.252 0.181 1.00 0.00 C ATOM 89 C ARG B 8 3.264 4.811 -0.890 1.00 0.00 C ATOM 90 O ARG B 8 3.117 5.163 -2.060 1.00 0.00 O ATOM 91 CB ARG B 8 2.032 6.756 0.115 1.00 0.00 C ATOM 92 CG ARG B 8 1.069 7.171 -0.987 1.00 0.00 C ATOM 93 CD ARG B 8 1.597 8.358 -1.778 1.00 0.00 C ATOM 94 NE ARG B 8 0.996 9.617 -1.342 1.00 0.00 N ATOM 95 CZ ARG B 8 -0.288 9.924 -1.514 1.00 0.00 C ATOM 96 NH1 ARG B 8 -1.109 9.067 -2.110 1.00 0.00 N ATOM 97 NH2 ARG B 8 -0.753 11.090 -1.088 1.00 0.00 N ATOM 0 HA ARG B 8 1.329 4.734 -0.030 1.00 0.00 H new ATOM 0 HB2 ARG B 8 1.644 7.098 1.074 1.00 0.00 H new ATOM 0 HB3 ARG B 8 2.987 7.258 -0.040 1.00 0.00 H new ATOM 0 HG2 ARG B 8 0.902 6.330 -1.660 1.00 0.00 H new ATOM 0 HG3 ARG B 8 0.104 7.426 -0.550 1.00 0.00 H new ATOM 0 HD2 ARG B 8 2.680 8.415 -1.666 1.00 0.00 H new ATOM 0 HD3 ARG B 8 1.393 8.207 -2.838 1.00 0.00 H new ATOM 0 HE ARG B 8 1.595 10.300 -0.879 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -0.757 8.168 -2.439 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -2.092 9.308 -2.239 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -0.127 11.752 -0.629 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -1.737 11.326 -1.220 1.00 0.00 H new ATOM 111 N GLN B 9 4.258 4.013 -0.506 1.00 0.00 N ATOM 112 CA GLN B 9 5.228 3.506 -1.469 1.00 0.00 C ATOM 113 C GLN B 9 4.556 2.417 -2.272 1.00 0.00 C ATOM 114 O GLN B 9 4.306 2.570 -3.467 1.00 0.00 O ATOM 115 CB GLN B 9 6.467 2.964 -0.759 1.00 0.00 C ATOM 116 CG GLN B 9 7.387 2.157 -1.666 1.00 0.00 C ATOM 117 CD GLN B 9 8.235 3.034 -2.566 1.00 0.00 C ATOM 118 OE1 GLN B 9 7.819 3.403 -3.664 1.00 0.00 O ATOM 119 NE2 GLN B 9 9.433 3.374 -2.104 1.00 0.00 N ATOM 0 H GLN B 9 4.411 3.707 0.455 1.00 0.00 H new ATOM 0 HA GLN B 9 5.559 4.311 -2.126 1.00 0.00 H new ATOM 0 HB2 GLN B 9 7.027 3.798 -0.337 1.00 0.00 H new ATOM 0 HB3 GLN B 9 6.152 2.337 0.075 1.00 0.00 H new ATOM 0 HG2 GLN B 9 8.039 1.533 -1.054 1.00 0.00 H new ATOM 0 HG3 GLN B 9 6.787 1.485 -2.280 1.00 0.00 H new ATOM 0 HE21 GLN B 9 9.738 3.046 -1.188 1.00 0.00 H new ATOM 0 HE22 GLN B 9 10.048 3.963 -2.665 1.00 0.00 H new ATOM 128 N ILE B 10 4.189 1.347 -1.584 1.00 0.00 N ATOM 129 CA ILE B 10 3.456 0.270 -2.209 1.00 0.00 C ATOM 130 C ILE B 10 2.014 0.744 -2.336 1.00 0.00 C ATOM 131 O ILE B 10 1.069 0.075 -1.919 1.00 0.00 O ATOM 132 CB ILE B 10 3.587 -1.059 -1.401 1.00 0.00 C ATOM 133 CG1 ILE B 10 4.850 -1.800 -1.841 1.00 0.00 C ATOM 134 CG2 ILE B 10 2.379 -1.970 -1.593 1.00 0.00 C ATOM 135 CD1 ILE B 10 5.171 -3.011 -0.991 1.00 0.00 C ATOM 0 H ILE B 10 4.389 1.206 -0.594 1.00 0.00 H new ATOM 0 HA ILE B 10 3.860 0.037 -3.194 1.00 0.00 H new ATOM 0 HB ILE B 10 3.644 -0.797 -0.344 1.00 0.00 H new ATOM 0 HG12 ILE B 10 4.733 -2.115 -2.878 1.00 0.00 H new ATOM 0 HG13 ILE B 10 5.694 -1.111 -1.810 1.00 0.00 H new ATOM 0 HG21 ILE B 10 2.515 -2.882 -1.012 1.00 0.00 H new ATOM 0 HG22 ILE B 10 1.479 -1.456 -1.256 1.00 0.00 H new ATOM 0 HG23 ILE B 10 2.279 -2.224 -2.648 1.00 0.00 H new ATOM 0 HD11 ILE B 10 6.079 -3.486 -1.362 1.00 0.00 H new ATOM 0 HD12 ILE B 10 5.320 -2.700 0.043 1.00 0.00 H new ATOM 0 HD13 ILE B 10 4.345 -3.720 -1.041 1.00 0.00 H new ATOM 147 N LYS B 11 1.860 1.940 -2.927 1.00 0.00 N ATOM 148 CA LYS B 11 0.548 2.535 -3.130 1.00 0.00 C ATOM 149 C LYS B 11 -0.158 1.795 -4.236 1.00 0.00 C ATOM 150 O LYS B 11 -0.819 2.376 -5.096 1.00 0.00 O ATOM 151 CB LYS B 11 0.655 4.026 -3.452 1.00 0.00 C ATOM 152 CG LYS B 11 1.285 4.328 -4.799 1.00 0.00 C ATOM 153 CD LYS B 11 0.718 5.608 -5.390 1.00 0.00 C ATOM 154 CE LYS B 11 1.725 6.751 -5.340 1.00 0.00 C ATOM 155 NZ LYS B 11 2.590 6.690 -4.128 1.00 0.00 N ATOM 0 H LYS B 11 2.635 2.507 -3.270 1.00 0.00 H new ATOM 0 HA LYS B 11 -0.028 2.449 -2.208 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -0.342 4.465 -3.423 1.00 0.00 H new ATOM 0 HB3 LYS B 11 1.240 4.514 -2.672 1.00 0.00 H new ATOM 0 HG2 LYS B 11 2.365 4.422 -4.686 1.00 0.00 H new ATOM 0 HG3 LYS B 11 1.107 3.498 -5.482 1.00 0.00 H new ATOM 0 HD2 LYS B 11 0.421 5.430 -6.424 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -0.182 5.893 -4.844 1.00 0.00 H new ATOM 0 HE2 LYS B 11 2.351 6.720 -6.232 1.00 0.00 H new ATOM 0 HE3 LYS B 11 1.193 7.702 -5.356 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 2.872 7.653 -3.854 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 2.064 6.248 -3.348 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 3.439 6.127 -4.336 1.00 0.00 H new ATOM 169 N ILE B 12 -0.003 0.490 -4.175 1.00 0.00 N ATOM 170 CA ILE B 12 -0.594 -0.418 -5.106 1.00 0.00 C ATOM 171 C ILE B 12 -1.580 -1.303 -4.348 1.00 0.00 C ATOM 172 O ILE B 12 -2.614 -1.699 -4.884 1.00 0.00 O ATOM 173 CB ILE B 12 0.488 -1.290 -5.790 1.00 0.00 C ATOM 174 CG1 ILE B 12 1.890 -0.665 -5.650 1.00 0.00 C ATOM 175 CG2 ILE B 12 0.146 -1.509 -7.255 1.00 0.00 C ATOM 176 CD1 ILE B 12 1.976 0.792 -6.062 1.00 0.00 C ATOM 0 H ILE B 12 0.553 0.030 -3.455 1.00 0.00 H new ATOM 0 HA ILE B 12 -1.109 0.142 -5.886 1.00 0.00 H new ATOM 0 HB ILE B 12 0.504 -2.256 -5.285 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.212 -0.755 -4.612 1.00 0.00 H new ATOM 0 HG13 ILE B 12 2.592 -1.241 -6.252 1.00 0.00 H new ATOM 0 HG21 ILE B 12 0.916 -2.124 -7.721 1.00 0.00 H new ATOM 0 HG22 ILE B 12 -0.817 -2.014 -7.332 1.00 0.00 H new ATOM 0 HG23 ILE B 12 0.093 -0.547 -7.764 1.00 0.00 H new ATOM 0 HD11 ILE B 12 2.998 1.148 -5.930 1.00 0.00 H new ATOM 0 HD12 ILE B 12 1.689 0.892 -7.109 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.303 1.385 -5.443 1.00 0.00 H new ATOM 214 N PHE B 14 -0.949 -2.506 -0.059 1.00 0.00 N ATOM 215 CA PHE B 14 -0.760 -2.204 1.364 1.00 0.00 C ATOM 216 C PHE B 14 -0.666 -0.710 1.589 1.00 0.00 C ATOM 217 O PHE B 14 -1.481 -0.134 2.304 1.00 0.00 O ATOM 218 CB PHE B 14 0.477 -2.915 1.901 1.00 0.00 C ATOM 219 CG PHE B 14 0.285 -4.398 2.046 1.00 0.00 C ATOM 220 CD1 PHE B 14 0.291 -5.222 0.932 1.00 0.00 C ATOM 221 CD2 PHE B 14 0.097 -4.965 3.295 1.00 0.00 C ATOM 222 CE1 PHE B 14 0.112 -6.587 1.062 1.00 0.00 C ATOM 223 CE2 PHE B 14 -0.082 -6.329 3.432 1.00 0.00 C ATOM 224 CZ PHE B 14 -0.074 -7.141 2.314 1.00 0.00 C ATOM 0 HA PHE B 14 -1.628 -2.571 1.911 1.00 0.00 H new ATOM 0 HB2 PHE B 14 1.317 -2.727 1.232 1.00 0.00 H new ATOM 0 HB3 PHE B 14 0.740 -2.492 2.870 1.00 0.00 H new ATOM 0 HD1 PHE B 14 0.437 -4.793 -0.049 1.00 0.00 H new ATOM 0 HD2 PHE B 14 0.090 -4.335 4.172 1.00 0.00 H new ATOM 0 HE1 PHE B 14 0.118 -7.219 0.186 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -0.228 -6.759 4.412 1.00 0.00 H new ATOM 0 HZ PHE B 14 -0.213 -8.207 2.419 1.00 0.00 H new ATOM 234 N GLN B 15 0.291 -0.073 0.941 1.00 0.00 N ATOM 235 CA GLN B 15 0.425 1.367 1.041 1.00 0.00 C ATOM 236 C GLN B 15 -0.562 2.011 0.072 1.00 0.00 C ATOM 237 O GLN B 15 -0.397 3.162 -0.334 1.00 0.00 O ATOM 238 CB GLN B 15 1.862 1.798 0.726 1.00 0.00 C ATOM 239 CG GLN B 15 2.871 1.559 1.851 1.00 0.00 C ATOM 240 CD GLN B 15 2.242 1.191 3.185 1.00 0.00 C ATOM 241 OE1 GLN B 15 1.301 1.835 3.640 1.00 0.00 O ATOM 242 NE2 GLN B 15 2.771 0.154 3.824 1.00 0.00 N ATOM 0 H GLN B 15 0.982 -0.527 0.344 1.00 0.00 H new ATOM 0 HA GLN B 15 0.204 1.691 2.058 1.00 0.00 H new ATOM 0 HB2 GLN B 15 2.199 1.264 -0.163 1.00 0.00 H new ATOM 0 HB3 GLN B 15 1.861 2.860 0.479 1.00 0.00 H new ATOM 0 HG2 GLN B 15 3.551 0.762 1.551 1.00 0.00 H new ATOM 0 HG3 GLN B 15 3.472 2.459 1.982 1.00 0.00 H new ATOM 0 HE21 GLN B 15 3.553 -0.355 3.411 1.00 0.00 H new ATOM 0 HE22 GLN B 15 2.396 -0.134 4.728 1.00 0.00 H new ATOM 251 N ASN B 16 -1.590 1.234 -0.302 1.00 0.00 N ATOM 252 CA ASN B 16 -2.612 1.679 -1.232 1.00 0.00 C ATOM 253 C ASN B 16 -4.029 1.477 -0.695 1.00 0.00 C ATOM 254 O ASN B 16 -4.963 2.038 -1.225 1.00 0.00 O ATOM 255 CB ASN B 16 -2.478 0.897 -2.521 1.00 0.00 C ATOM 256 CG ASN B 16 -3.018 1.658 -3.718 1.00 0.00 C ATOM 257 OD1 ASN B 16 -2.882 2.877 -3.805 1.00 0.00 O ATOM 258 ND2 ASN B 16 -3.637 0.938 -4.647 1.00 0.00 N ATOM 0 H ASN B 16 -1.727 0.282 0.037 1.00 0.00 H new ATOM 0 HA ASN B 16 -2.462 2.747 -1.389 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.428 0.657 -2.690 1.00 0.00 H new ATOM 0 HB3 ASN B 16 -3.010 -0.050 -2.426 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -4.022 1.395 -5.474 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -3.727 -0.072 -4.534 1.00 0.00 H new ATOM 265 N ARG B 17 -4.207 0.637 0.317 1.00 0.00 N ATOM 266 CA ARG B 17 -5.554 0.362 0.836 1.00 0.00 C ATOM 267 C ARG B 17 -6.453 -0.038 -0.326 1.00 0.00 C ATOM 268 O ARG B 17 -7.666 0.155 -0.290 1.00 0.00 O ATOM 269 CB ARG B 17 -6.165 1.602 1.511 1.00 0.00 C ATOM 270 CG ARG B 17 -7.597 1.422 2.007 1.00 0.00 C ATOM 271 CD ARG B 17 -8.149 2.708 2.597 1.00 0.00 C ATOM 272 NE ARG B 17 -9.567 2.887 2.284 1.00 0.00 N ATOM 273 CZ ARG B 17 -10.228 4.028 2.460 1.00 0.00 C ATOM 274 NH1 ARG B 17 -9.606 5.095 2.948 1.00 0.00 N ATOM 275 NH2 ARG B 17 -11.514 4.104 2.147 1.00 0.00 N ATOM 0 H ARG B 17 -3.454 0.139 0.792 1.00 0.00 H new ATOM 0 HA ARG B 17 -5.477 -0.435 1.575 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -5.536 1.885 2.355 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -6.142 2.431 0.804 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -8.231 1.098 1.181 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -7.626 0.634 2.759 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -8.014 2.698 3.679 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -7.582 3.556 2.213 1.00 0.00 H new ATOM 0 HE ARG B 17 -10.079 2.089 1.908 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -8.617 5.042 3.190 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -10.118 5.967 3.081 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -11.997 3.288 1.771 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -12.021 4.979 2.282 1.00 0.00 H new ATOM 289 N ARG B 18 -5.828 -0.509 -1.398 1.00 0.00 N ATOM 290 CA ARG B 18 -6.537 -0.834 -2.619 1.00 0.00 C ATOM 291 C ARG B 18 -6.624 0.444 -3.459 1.00 0.00 C ATOM 292 O ARG B 18 -6.742 0.394 -4.683 1.00 0.00 O ATOM 293 CB ARG B 18 -7.938 -1.387 -2.341 1.00 0.00 C ATOM 294 CG ARG B 18 -8.511 -2.198 -3.492 1.00 0.00 C ATOM 295 CD ARG B 18 -9.476 -1.373 -4.330 1.00 0.00 C ATOM 296 NE ARG B 18 -10.741 -1.141 -3.639 1.00 0.00 N ATOM 297 CZ ARG B 18 -11.698 -2.058 -3.515 1.00 0.00 C ATOM 298 NH1 ARG B 18 -11.535 -3.269 -4.032 1.00 0.00 N ATOM 299 NH2 ARG B 18 -12.819 -1.763 -2.873 1.00 0.00 N ATOM 0 H ARG B 18 -4.822 -0.674 -1.441 1.00 0.00 H new ATOM 0 HA ARG B 18 -5.997 -1.616 -3.152 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -7.902 -2.013 -1.449 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -8.610 -0.557 -2.122 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -7.699 -2.561 -4.122 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -9.026 -3.075 -3.100 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -9.016 -0.416 -4.575 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -9.667 -1.886 -5.273 1.00 0.00 H new ATOM 0 HE ARG B 18 -10.901 -0.222 -3.227 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -10.674 -3.501 -4.527 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -12.271 -3.968 -3.935 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -12.949 -0.833 -2.474 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -13.552 -2.466 -2.778 1.00 0.00 H new ATOM 380 N LYS B 22 -3.630 0.649 3.023 1.00 0.00 N ATOM 381 CA LYS B 22 -4.184 -0.205 4.052 1.00 0.00 C ATOM 382 C LYS B 22 -3.830 -1.672 3.804 1.00 0.00 C ATOM 383 O LYS B 22 -2.892 -2.201 4.399 1.00 0.00 O ATOM 384 CB LYS B 22 -5.703 -0.020 4.116 1.00 0.00 C ATOM 385 CG LYS B 22 -6.381 -0.828 5.214 1.00 0.00 C ATOM 386 CD LYS B 22 -7.000 -2.118 4.683 1.00 0.00 C ATOM 387 CE LYS B 22 -7.911 -1.867 3.487 1.00 0.00 C ATOM 388 NZ LYS B 22 -8.937 -2.934 3.338 1.00 0.00 N ATOM 0 HA LYS B 22 -3.749 0.081 5.010 1.00 0.00 H new ATOM 0 HB2 LYS B 22 -5.924 1.037 4.268 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -6.133 -0.300 3.155 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -5.652 -1.069 5.988 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -7.156 -0.222 5.683 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -6.207 -2.808 4.396 1.00 0.00 H new ATOM 0 HD3 LYS B 22 -7.570 -2.600 5.477 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -8.405 -0.902 3.603 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -7.311 -1.811 2.579 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -9.536 -2.727 2.514 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -8.467 -3.851 3.202 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -9.526 -2.971 4.194 1.00 0.00 H new ATOM 402 N LYS B 23 -4.591 -2.325 2.929 1.00 0.00 N ATOM 403 CA LYS B 23 -4.365 -3.727 2.609 1.00 0.00 C ATOM 404 C LYS B 23 -3.669 -3.870 1.258 1.00 0.00 C ATOM 405 O LYS B 23 -4.143 -3.354 0.246 1.00 0.00 O ATOM 406 CB LYS B 23 -5.704 -4.476 2.600 1.00 0.00 C ATOM 407 CG LYS B 23 -5.676 -5.793 1.839 1.00 0.00 C ATOM 408 CD LYS B 23 -5.938 -5.581 0.356 1.00 0.00 C ATOM 409 CE LYS B 23 -7.215 -6.275 -0.092 1.00 0.00 C ATOM 410 NZ LYS B 23 -7.428 -6.156 -1.562 1.00 0.00 N ATOM 0 H LYS B 23 -5.372 -1.901 2.428 1.00 0.00 H new ATOM 0 HA LYS B 23 -3.716 -4.160 3.370 1.00 0.00 H new ATOM 0 HB2 LYS B 23 -6.006 -4.670 3.629 1.00 0.00 H new ATOM 0 HB3 LYS B 23 -6.465 -3.831 2.161 1.00 0.00 H new ATOM 0 HG2 LYS B 23 -4.707 -6.273 1.974 1.00 0.00 H new ATOM 0 HG3 LYS B 23 -6.426 -6.469 2.250 1.00 0.00 H new ATOM 0 HD2 LYS B 23 -6.011 -4.514 0.148 1.00 0.00 H new ATOM 0 HD3 LYS B 23 -5.095 -5.961 -0.221 1.00 0.00 H new ATOM 0 HE2 LYS B 23 -7.171 -7.329 0.184 1.00 0.00 H new ATOM 0 HE3 LYS B 23 -8.066 -5.843 0.434 1.00 0.00 H new ATOM 0 HZ1 LYS B 23 -8.309 -6.642 -1.826 1.00 0.00 H new ATOM 0 HZ2 LYS B 23 -7.496 -5.152 -1.823 1.00 0.00 H new ATOM 0 HZ3 LYS B 23 -6.628 -6.591 -2.065 1.00 0.00 H new