USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=0 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=-0.13) USER MOD Single : B 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 GLN : amide:sc= -0.0108 K(o=-0.011,f=-0.98) USER MOD Single : B 16 ASN : amide:sc= -3.11! K(o=-3.1!,f=-2) 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 2.936 4.613 1.732 1.00 0.00 N ATOM 88 CA ARG B 8 2.536 5.178 0.450 1.00 0.00 C ATOM 89 C ARG B 8 3.443 4.730 -0.705 1.00 0.00 C ATOM 90 O ARG B 8 3.170 5.041 -1.863 1.00 0.00 O ATOM 91 CB ARG B 8 2.507 6.702 0.539 1.00 0.00 C ATOM 92 CG ARG B 8 2.065 7.382 -0.748 1.00 0.00 C ATOM 93 CD ARG B 8 3.249 7.947 -1.516 1.00 0.00 C ATOM 94 NE ARG B 8 3.932 9.002 -0.771 1.00 0.00 N ATOM 95 CZ ARG B 8 5.140 9.468 -1.084 1.00 0.00 C ATOM 96 NH1 ARG B 8 5.799 8.975 -2.125 1.00 0.00 N ATOM 97 NH2 ARG B 8 5.689 10.428 -0.353 1.00 0.00 N ATOM 0 HA ARG B 8 1.537 4.802 0.230 1.00 0.00 H new ATOM 0 HB2 ARG B 8 1.835 6.997 1.345 1.00 0.00 H new ATOM 0 HB3 ARG B 8 3.501 7.060 0.806 1.00 0.00 H new ATOM 0 HG2 ARG B 8 1.532 6.666 -1.374 1.00 0.00 H new ATOM 0 HG3 ARG B 8 1.365 8.184 -0.515 1.00 0.00 H new ATOM 0 HD2 ARG B 8 3.953 7.145 -1.737 1.00 0.00 H new ATOM 0 HD3 ARG B 8 2.906 8.342 -2.472 1.00 0.00 H new ATOM 0 HE ARG B 8 3.456 9.405 0.036 1.00 0.00 H new ATOM 0 HH11 ARG B 8 5.381 8.236 -2.690 1.00 0.00 H new ATOM 0 HH12 ARG B 8 6.724 9.335 -2.360 1.00 0.00 H new ATOM 0 HH21 ARG B 8 5.186 10.809 0.449 1.00 0.00 H new ATOM 0 HH22 ARG B 8 6.614 10.785 -0.592 1.00 0.00 H new ATOM 111 N GLN B 9 4.506 3.987 -0.402 1.00 0.00 N ATOM 112 CA GLN B 9 5.405 3.493 -1.443 1.00 0.00 C ATOM 113 C GLN B 9 4.674 2.456 -2.269 1.00 0.00 C ATOM 114 O GLN B 9 4.305 2.708 -3.416 1.00 0.00 O ATOM 115 CB GLN B 9 6.654 2.892 -0.815 1.00 0.00 C ATOM 116 CG GLN B 9 7.515 2.108 -1.796 1.00 0.00 C ATOM 117 CD GLN B 9 8.300 3.007 -2.732 1.00 0.00 C ATOM 118 OE1 GLN B 9 8.986 3.930 -2.294 1.00 0.00 O ATOM 119 NE2 GLN B 9 8.201 2.739 -4.029 1.00 0.00 N ATOM 0 H GLN B 9 4.764 3.716 0.547 1.00 0.00 H new ATOM 0 HA GLN B 9 5.713 4.317 -2.087 1.00 0.00 H new ATOM 0 HB2 GLN B 9 7.252 3.692 -0.379 1.00 0.00 H new ATOM 0 HB3 GLN B 9 6.359 2.234 0.002 1.00 0.00 H new ATOM 0 HG2 GLN B 9 8.207 1.475 -1.241 1.00 0.00 H new ATOM 0 HG3 GLN B 9 6.879 1.446 -2.383 1.00 0.00 H new ATOM 0 HE21 GLN B 9 7.620 1.963 -4.347 1.00 0.00 H new ATOM 0 HE22 GLN B 9 8.706 3.309 -4.708 1.00 0.00 H new ATOM 128 N ILE B 10 4.414 1.309 -1.653 1.00 0.00 N ATOM 129 CA ILE B 10 3.649 0.252 -2.291 1.00 0.00 C ATOM 130 C ILE B 10 2.199 0.720 -2.340 1.00 0.00 C ATOM 131 O ILE B 10 1.276 0.021 -1.923 1.00 0.00 O ATOM 132 CB ILE B 10 3.814 -1.107 -1.534 1.00 0.00 C ATOM 133 CG1 ILE B 10 5.057 -1.830 -2.053 1.00 0.00 C ATOM 134 CG2 ILE B 10 2.595 -2.013 -1.696 1.00 0.00 C ATOM 135 CD1 ILE B 10 5.420 -3.061 -1.252 1.00 0.00 C ATOM 0 H ILE B 10 4.725 1.089 -0.707 1.00 0.00 H new ATOM 0 HA ILE B 10 4.011 0.064 -3.302 1.00 0.00 H new ATOM 0 HB ILE B 10 3.917 -0.882 -0.473 1.00 0.00 H new ATOM 0 HG12 ILE B 10 4.893 -2.118 -3.091 1.00 0.00 H new ATOM 0 HG13 ILE B 10 5.900 -1.139 -2.043 1.00 0.00 H new ATOM 0 HG21 ILE B 10 2.758 -2.944 -1.152 1.00 0.00 H new ATOM 0 HG22 ILE B 10 1.713 -1.511 -1.299 1.00 0.00 H new ATOM 0 HG23 ILE B 10 2.442 -2.232 -2.753 1.00 0.00 H new ATOM 0 HD11 ILE B 10 6.311 -3.522 -1.678 1.00 0.00 H new ATOM 0 HD12 ILE B 10 5.617 -2.777 -0.218 1.00 0.00 H new ATOM 0 HD13 ILE B 10 4.594 -3.772 -1.282 1.00 0.00 H new ATOM 147 N LYS B 11 2.011 1.946 -2.857 1.00 0.00 N ATOM 148 CA LYS B 11 0.695 2.547 -2.978 1.00 0.00 C ATOM 149 C LYS B 11 -0.049 1.857 -4.086 1.00 0.00 C ATOM 150 O LYS B 11 -0.674 2.481 -4.942 1.00 0.00 O ATOM 151 CB LYS B 11 0.792 4.048 -3.249 1.00 0.00 C ATOM 152 CG LYS B 11 1.637 4.398 -4.464 1.00 0.00 C ATOM 153 CD LYS B 11 0.841 5.194 -5.488 1.00 0.00 C ATOM 154 CE LYS B 11 1.641 6.371 -6.029 1.00 0.00 C ATOM 155 NZ LYS B 11 2.055 6.159 -7.443 1.00 0.00 N ATOM 0 H LYS B 11 2.770 2.536 -3.198 1.00 0.00 H new ATOM 0 HA LYS B 11 0.158 2.424 -2.037 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -0.212 4.448 -3.389 1.00 0.00 H new ATOM 0 HB3 LYS B 11 1.212 4.540 -2.372 1.00 0.00 H new ATOM 0 HG2 LYS B 11 2.507 4.975 -4.149 1.00 0.00 H new ATOM 0 HG3 LYS B 11 2.011 3.483 -4.924 1.00 0.00 H new ATOM 0 HD2 LYS B 11 0.551 4.541 -6.311 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -0.079 5.558 -5.031 1.00 0.00 H new ATOM 0 HE2 LYS B 11 1.043 7.279 -5.958 1.00 0.00 H new ATOM 0 HE3 LYS B 11 2.526 6.523 -5.411 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 2.597 6.983 -7.773 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 2.647 5.306 -7.507 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 1.210 6.039 -8.038 1.00 0.00 H new ATOM 169 N ILE B 12 0.047 0.547 -4.048 1.00 0.00 N ATOM 170 CA ILE B 12 -0.579 -0.301 -5.008 1.00 0.00 C ATOM 171 C ILE B 12 -1.561 -1.229 -4.296 1.00 0.00 C ATOM 172 O ILE B 12 -2.568 -1.644 -4.869 1.00 0.00 O ATOM 173 CB ILE B 12 0.477 -1.130 -5.778 1.00 0.00 C ATOM 174 CG1 ILE B 12 1.888 -0.536 -5.615 1.00 0.00 C ATOM 175 CG2 ILE B 12 0.108 -1.231 -7.249 1.00 0.00 C ATOM 176 CD1 ILE B 12 2.005 0.930 -5.986 1.00 0.00 C ATOM 0 H ILE B 12 0.573 0.044 -3.334 1.00 0.00 H new ATOM 0 HA ILE B 12 -1.116 0.315 -5.729 1.00 0.00 H new ATOM 0 HB ILE B 12 0.487 -2.133 -5.351 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.203 -0.661 -4.579 1.00 0.00 H new ATOM 0 HG13 ILE B 12 2.582 -1.109 -6.230 1.00 0.00 H new ATOM 0 HG21 ILE B 12 0.862 -1.817 -7.774 1.00 0.00 H new ATOM 0 HG22 ILE B 12 -0.863 -1.716 -7.348 1.00 0.00 H new ATOM 0 HG23 ILE B 12 0.060 -0.232 -7.681 1.00 0.00 H new ATOM 0 HD11 ILE B 12 3.033 1.261 -5.840 1.00 0.00 H new ATOM 0 HD12 ILE B 12 1.726 1.064 -7.031 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.340 1.519 -5.354 1.00 0.00 H new ATOM 214 N PHE B 14 -0.924 -2.530 -0.075 1.00 0.00 N ATOM 215 CA PHE B 14 -0.724 -2.266 1.355 1.00 0.00 C ATOM 216 C PHE B 14 -0.607 -0.779 1.612 1.00 0.00 C ATOM 217 O PHE B 14 -1.232 -0.244 2.523 1.00 0.00 O ATOM 218 CB PHE B 14 0.520 -2.989 1.869 1.00 0.00 C ATOM 219 CG PHE B 14 0.207 -4.266 2.591 1.00 0.00 C ATOM 220 CD1 PHE B 14 -0.384 -5.326 1.924 1.00 0.00 C ATOM 221 CD2 PHE B 14 0.505 -4.408 3.937 1.00 0.00 C ATOM 222 CE1 PHE B 14 -0.673 -6.502 2.583 1.00 0.00 C ATOM 223 CE2 PHE B 14 0.218 -5.584 4.603 1.00 0.00 C ATOM 224 CZ PHE B 14 -0.372 -6.633 3.925 1.00 0.00 C ATOM 0 HA PHE B 14 -1.593 -2.645 1.893 1.00 0.00 H new ATOM 0 HB2 PHE B 14 1.179 -3.207 1.028 1.00 0.00 H new ATOM 0 HB3 PHE B 14 1.067 -2.325 2.539 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -0.621 -5.230 0.875 1.00 0.00 H new ATOM 0 HD2 PHE B 14 0.967 -3.591 4.471 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -1.134 -7.320 2.050 1.00 0.00 H new ATOM 0 HE2 PHE B 14 0.455 -5.683 5.652 1.00 0.00 H new ATOM 0 HZ PHE B 14 -0.597 -7.554 4.443 1.00 0.00 H new ATOM 234 N GLN B 15 0.171 -0.113 0.782 1.00 0.00 N ATOM 235 CA GLN B 15 0.336 1.323 0.891 1.00 0.00 C ATOM 236 C GLN B 15 -0.693 2.003 0.004 1.00 0.00 C ATOM 237 O GLN B 15 -0.589 3.194 -0.288 1.00 0.00 O ATOM 238 CB GLN B 15 1.747 1.721 0.476 1.00 0.00 C ATOM 239 CG GLN B 15 2.815 0.828 1.076 1.00 0.00 C ATOM 240 CD GLN B 15 3.286 1.310 2.430 1.00 0.00 C ATOM 241 OE1 GLN B 15 4.214 2.112 2.525 1.00 0.00 O ATOM 242 NE2 GLN B 15 2.648 0.817 3.486 1.00 0.00 N ATOM 0 H GLN B 15 0.700 -0.544 0.024 1.00 0.00 H new ATOM 0 HA GLN B 15 0.186 1.636 1.924 1.00 0.00 H new ATOM 0 HB2 GLN B 15 1.823 1.689 -0.611 1.00 0.00 H new ATOM 0 HB3 GLN B 15 1.931 2.752 0.778 1.00 0.00 H new ATOM 0 HG2 GLN B 15 2.424 -0.185 1.171 1.00 0.00 H new ATOM 0 HG3 GLN B 15 3.666 0.779 0.396 1.00 0.00 H new ATOM 0 HE21 GLN B 15 1.884 0.154 3.356 1.00 0.00 H new ATOM 0 HE22 GLN B 15 2.922 1.102 4.426 1.00 0.00 H new ATOM 251 N ASN B 16 -1.687 1.217 -0.429 1.00 0.00 N ATOM 252 CA ASN B 16 -2.747 1.699 -1.294 1.00 0.00 C ATOM 253 C ASN B 16 -4.131 1.481 -0.693 1.00 0.00 C ATOM 254 O ASN B 16 -5.095 2.043 -1.169 1.00 0.00 O ATOM 255 CB ASN B 16 -2.681 0.978 -2.632 1.00 0.00 C ATOM 256 CG ASN B 16 -3.244 1.807 -3.771 1.00 0.00 C ATOM 257 OD1 ASN B 16 -4.030 1.313 -4.581 1.00 0.00 O ATOM 258 ND2 ASN B 16 -2.848 3.073 -3.843 1.00 0.00 N ATOM 0 H ASN B 16 -1.770 0.230 -0.184 1.00 0.00 H new ATOM 0 HA ASN B 16 -2.596 2.771 -1.419 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.644 0.722 -2.852 1.00 0.00 H new ATOM 0 HB3 ASN B 16 -3.233 0.041 -2.563 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -3.196 3.675 -4.589 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -2.196 3.443 -3.152 1.00 0.00 H new ATOM 265 N ARG B 17 -4.252 0.632 0.320 1.00 0.00 N ATOM 266 CA ARG B 17 -5.570 0.348 0.896 1.00 0.00 C ATOM 267 C ARG B 17 -6.506 -0.076 -0.228 1.00 0.00 C ATOM 268 O ARG B 17 -7.721 0.064 -0.132 1.00 0.00 O ATOM 269 CB ARG B 17 -6.176 1.592 1.568 1.00 0.00 C ATOM 270 CG ARG B 17 -7.548 1.378 2.201 1.00 0.00 C ATOM 271 CD ARG B 17 -8.257 2.700 2.447 1.00 0.00 C ATOM 272 NE ARG B 17 -9.045 2.675 3.677 1.00 0.00 N ATOM 273 CZ ARG B 17 -9.953 3.593 3.996 1.00 0.00 C ATOM 274 NH1 ARG B 17 -10.192 4.614 3.182 1.00 0.00 N ATOM 275 NH2 ARG B 17 -10.626 3.490 5.134 1.00 0.00 N ATOM 0 H ARG B 17 -3.475 0.135 0.755 1.00 0.00 H new ATOM 0 HA ARG B 17 -5.452 -0.434 1.646 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -5.488 1.942 2.337 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -6.255 2.386 0.825 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -8.158 0.752 1.549 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -7.436 0.842 3.144 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -7.521 3.502 2.504 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -8.909 2.925 1.603 1.00 0.00 H new ATOM 0 HE ARG B 17 -8.889 1.907 4.330 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -9.678 4.698 2.305 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -10.890 5.314 3.433 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -10.447 2.708 5.763 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -11.323 4.193 5.380 1.00 0.00 H new ATOM 289 N ARG B 18 -5.906 -0.504 -1.334 1.00 0.00 N ATOM 290 CA ARG B 18 -6.639 -0.844 -2.535 1.00 0.00 C ATOM 291 C ARG B 18 -6.710 0.419 -3.402 1.00 0.00 C ATOM 292 O ARG B 18 -6.811 0.341 -4.625 1.00 0.00 O ATOM 293 CB ARG B 18 -8.047 -1.367 -2.226 1.00 0.00 C ATOM 294 CG ARG B 18 -8.625 -2.244 -3.326 1.00 0.00 C ATOM 295 CD ARG B 18 -9.915 -2.917 -2.885 1.00 0.00 C ATOM 296 NE ARG B 18 -9.739 -4.352 -2.673 1.00 0.00 N ATOM 297 CZ ARG B 18 -9.470 -5.218 -3.647 1.00 0.00 C ATOM 298 NH1 ARG B 18 -9.343 -4.799 -4.900 1.00 0.00 N ATOM 299 NH2 ARG B 18 -9.326 -6.506 -3.367 1.00 0.00 N ATOM 0 H ARG B 18 -4.896 -0.623 -1.417 1.00 0.00 H new ATOM 0 HA ARG B 18 -6.124 -1.650 -3.058 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -8.019 -1.936 -1.297 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -8.712 -0.520 -2.061 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -8.814 -1.639 -4.213 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -7.896 -3.003 -3.608 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -10.268 -2.455 -1.963 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -10.685 -2.754 -3.639 1.00 0.00 H new ATOM 0 HE ARG B 18 -9.828 -4.711 -1.722 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -9.452 -3.809 -5.120 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -9.137 -5.467 -5.643 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -9.421 -6.833 -2.405 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -9.120 -7.170 -4.113 1.00 0.00 H new ATOM 380 N LYS B 22 -3.469 0.670 2.975 1.00 0.00 N ATOM 381 CA LYS B 22 -3.961 -0.217 4.010 1.00 0.00 C ATOM 382 C LYS B 22 -3.574 -1.666 3.703 1.00 0.00 C ATOM 383 O LYS B 22 -2.540 -2.151 4.164 1.00 0.00 O ATOM 384 CB LYS B 22 -5.481 -0.075 4.139 1.00 0.00 C ATOM 385 CG LYS B 22 -6.127 -1.078 5.082 1.00 0.00 C ATOM 386 CD LYS B 22 -7.634 -1.138 4.877 1.00 0.00 C ATOM 387 CE LYS B 22 -7.996 -1.737 3.523 1.00 0.00 C ATOM 388 NZ LYS B 22 -9.464 -1.706 3.274 1.00 0.00 N ATOM 0 HA LYS B 22 -3.504 0.060 4.960 1.00 0.00 H new ATOM 0 HB2 LYS B 22 -5.712 0.932 4.486 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -5.929 -0.182 3.151 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -5.696 -2.065 4.917 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -5.909 -0.803 6.114 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -8.086 -1.733 5.671 1.00 0.00 H new ATOM 0 HD3 LYS B 22 -8.052 -0.134 4.954 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -7.483 -1.187 2.734 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -7.642 -2.767 3.476 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -9.667 -2.123 2.343 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -9.953 -2.252 4.012 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -9.799 -0.722 3.293 1.00 0.00 H new ATOM 402 N LYS B 23 -4.405 -2.352 2.918 1.00 0.00 N ATOM 403 CA LYS B 23 -4.143 -3.738 2.548 1.00 0.00 C ATOM 404 C LYS B 23 -3.721 -3.833 1.084 1.00 0.00 C ATOM 405 O LYS B 23 -2.624 -4.293 0.770 1.00 0.00 O ATOM 406 CB LYS B 23 -5.388 -4.596 2.788 1.00 0.00 C ATOM 407 CG LYS B 23 -5.311 -5.439 4.050 1.00 0.00 C ATOM 408 CD LYS B 23 -5.186 -4.572 5.292 1.00 0.00 C ATOM 409 CE LYS B 23 -4.661 -5.370 6.474 1.00 0.00 C ATOM 410 NZ LYS B 23 -3.183 -5.251 6.612 1.00 0.00 N ATOM 0 H LYS B 23 -5.265 -1.968 2.527 1.00 0.00 H new ATOM 0 HA LYS B 23 -3.330 -4.110 3.171 1.00 0.00 H new ATOM 0 HB2 LYS B 23 -6.261 -3.946 2.848 1.00 0.00 H new ATOM 0 HB3 LYS B 23 -5.537 -5.253 1.931 1.00 0.00 H new ATOM 0 HG2 LYS B 23 -6.202 -6.062 4.128 1.00 0.00 H new ATOM 0 HG3 LYS B 23 -4.456 -6.112 3.987 1.00 0.00 H new ATOM 0 HD2 LYS B 23 -4.516 -3.737 5.089 1.00 0.00 H new ATOM 0 HD3 LYS B 23 -6.159 -4.147 5.541 1.00 0.00 H new ATOM 0 HE2 LYS B 23 -5.140 -5.021 7.389 1.00 0.00 H new ATOM 0 HE3 LYS B 23 -4.931 -6.419 6.352 1.00 0.00 H new ATOM 0 HZ1 LYS B 23 -2.865 -5.810 7.429 1.00 0.00 H new ATOM 0 HZ2 LYS B 23 -2.724 -5.607 5.749 1.00 0.00 H new ATOM 0 HZ3 LYS B 23 -2.927 -4.253 6.754 1.00 0.00 H new