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= -0.719 K(o=-0.72,f=-0.044) USER MOD Single : B 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 GLN : amide:sc= -3.44! C(o=-3.4!,f=-9.1!) USER MOD Single : B 16 ASN : amide:sc= -4.31! C(o=-4.3!,f=-5.7!) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 23 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0361) USER MOD ----------------------------------------------------------------- ATOM 87 N ARG B 8 2.656 4.722 1.713 1.00 0.00 N ATOM 88 CA ARG B 8 2.314 5.219 0.385 1.00 0.00 C ATOM 89 C ARG B 8 3.263 4.724 -0.713 1.00 0.00 C ATOM 90 O ARG B 8 3.032 4.989 -1.890 1.00 0.00 O ATOM 91 CB ARG B 8 2.270 6.744 0.396 1.00 0.00 C ATOM 92 CG ARG B 8 1.817 7.352 -0.923 1.00 0.00 C ATOM 93 CD ARG B 8 2.989 7.915 -1.712 1.00 0.00 C ATOM 94 NE ARG B 8 2.565 8.469 -2.996 1.00 0.00 N ATOM 95 CZ ARG B 8 3.391 8.697 -4.014 1.00 0.00 C ATOM 96 NH1 ARG B 8 4.684 8.421 -3.904 1.00 0.00 N ATOM 97 NH2 ARG B 8 2.921 9.201 -5.147 1.00 0.00 N ATOM 0 HA ARG B 8 1.330 4.818 0.144 1.00 0.00 H new ATOM 0 HB2 ARG B 8 1.597 7.074 1.188 1.00 0.00 H new ATOM 0 HB3 ARG B 8 3.261 7.126 0.640 1.00 0.00 H new ATOM 0 HG2 ARG B 8 1.308 6.594 -1.518 1.00 0.00 H new ATOM 0 HG3 ARG B 8 1.094 8.144 -0.730 1.00 0.00 H new ATOM 0 HD2 ARG B 8 3.481 8.691 -1.126 1.00 0.00 H new ATOM 0 HD3 ARG B 8 3.724 7.128 -1.881 1.00 0.00 H new ATOM 0 HE ARG B 8 1.578 8.694 -3.119 1.00 0.00 H new ATOM 0 HH11 ARG B 8 5.050 8.032 -3.035 1.00 0.00 H new ATOM 0 HH12 ARG B 8 5.312 8.598 -4.688 1.00 0.00 H new ATOM 0 HH21 ARG B 8 1.927 9.413 -5.237 1.00 0.00 H new ATOM 0 HH22 ARG B 8 3.553 9.376 -5.928 1.00 0.00 H new ATOM 111 N GLN B 9 4.315 3.993 -0.351 1.00 0.00 N ATOM 112 CA GLN B 9 5.236 3.470 -1.357 1.00 0.00 C ATOM 113 C GLN B 9 4.525 2.405 -2.162 1.00 0.00 C ATOM 114 O GLN B 9 4.278 2.577 -3.356 1.00 0.00 O ATOM 115 CB GLN B 9 6.489 2.895 -0.710 1.00 0.00 C ATOM 116 CG GLN B 9 7.406 2.191 -1.700 1.00 0.00 C ATOM 117 CD GLN B 9 8.166 3.162 -2.582 1.00 0.00 C ATOM 118 OE1 GLN B 9 9.369 3.362 -2.414 1.00 0.00 O ATOM 119 NE2 GLN B 9 7.465 3.775 -3.529 1.00 0.00 N ATOM 0 H GLN B 9 4.548 3.753 0.612 1.00 0.00 H new ATOM 0 HA GLN B 9 5.549 4.284 -2.011 1.00 0.00 H new ATOM 0 HB2 GLN B 9 7.040 3.699 -0.223 1.00 0.00 H new ATOM 0 HB3 GLN B 9 6.197 2.191 0.069 1.00 0.00 H new ATOM 0 HG2 GLN B 9 8.116 1.570 -1.154 1.00 0.00 H new ATOM 0 HG3 GLN B 9 6.814 1.523 -2.326 1.00 0.00 H new ATOM 0 HE21 GLN B 9 6.469 3.580 -3.634 1.00 0.00 H new ATOM 0 HE22 GLN B 9 7.922 4.441 -4.152 1.00 0.00 H new ATOM 128 N ILE B 10 4.143 1.329 -1.490 1.00 0.00 N ATOM 129 CA ILE B 10 3.392 0.271 -2.134 1.00 0.00 C ATOM 130 C ILE B 10 1.965 0.766 -2.300 1.00 0.00 C ATOM 131 O ILE B 10 1.002 0.129 -1.875 1.00 0.00 O ATOM 132 CB ILE B 10 3.456 -1.058 -1.331 1.00 0.00 C ATOM 133 CG1 ILE B 10 4.784 -1.761 -1.614 1.00 0.00 C ATOM 134 CG2 ILE B 10 2.299 -1.990 -1.683 1.00 0.00 C ATOM 135 CD1 ILE B 10 5.106 -2.861 -0.630 1.00 0.00 C ATOM 0 H ILE B 10 4.342 1.169 -0.502 1.00 0.00 H new ATOM 0 HA ILE B 10 3.825 0.041 -3.107 1.00 0.00 H new ATOM 0 HB ILE B 10 3.377 -0.814 -0.272 1.00 0.00 H new ATOM 0 HG12 ILE B 10 4.757 -2.181 -2.620 1.00 0.00 H new ATOM 0 HG13 ILE B 10 5.587 -1.024 -1.598 1.00 0.00 H new ATOM 0 HG21 ILE B 10 2.381 -2.907 -1.100 1.00 0.00 H new ATOM 0 HG22 ILE B 10 1.353 -1.498 -1.455 1.00 0.00 H new ATOM 0 HG23 ILE B 10 2.336 -2.231 -2.745 1.00 0.00 H new ATOM 0 HD11 ILE B 10 6.062 -3.315 -0.892 1.00 0.00 H new ATOM 0 HD12 ILE B 10 5.166 -2.444 0.375 1.00 0.00 H new ATOM 0 HD13 ILE B 10 4.323 -3.619 -0.662 1.00 0.00 H new ATOM 147 N LYS B 11 1.845 1.934 -2.934 1.00 0.00 N ATOM 148 CA LYS B 11 0.557 2.545 -3.182 1.00 0.00 C ATOM 149 C LYS B 11 -0.126 1.792 -4.297 1.00 0.00 C ATOM 150 O LYS B 11 -0.738 2.364 -5.198 1.00 0.00 O ATOM 151 CB LYS B 11 0.727 4.016 -3.527 1.00 0.00 C ATOM 152 CG LYS B 11 1.500 4.260 -4.814 1.00 0.00 C ATOM 153 CD LYS B 11 0.611 4.852 -5.898 1.00 0.00 C ATOM 154 CE LYS B 11 0.908 6.327 -6.120 1.00 0.00 C ATOM 155 NZ LYS B 11 2.144 6.530 -6.926 1.00 0.00 N ATOM 0 H LYS B 11 2.638 2.472 -3.284 1.00 0.00 H new ATOM 0 HA LYS B 11 -0.062 2.493 -2.286 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -0.258 4.475 -3.613 1.00 0.00 H new ATOM 0 HB3 LYS B 11 1.241 4.515 -2.705 1.00 0.00 H new ATOM 0 HG2 LYS B 11 2.333 4.935 -4.617 1.00 0.00 H new ATOM 0 HG3 LYS B 11 1.928 3.321 -5.166 1.00 0.00 H new ATOM 0 HD2 LYS B 11 0.759 4.306 -6.830 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -0.435 4.729 -5.619 1.00 0.00 H new ATOM 0 HE2 LYS B 11 0.064 6.795 -6.626 1.00 0.00 H new ATOM 0 HE3 LYS B 11 1.017 6.824 -5.156 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 2.311 7.548 -7.055 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 2.955 6.106 -6.431 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 2.030 6.078 -7.856 1.00 0.00 H new ATOM 169 N ILE B 12 0.000 0.484 -4.191 1.00 0.00 N ATOM 170 CA ILE B 12 -0.566 -0.447 -5.117 1.00 0.00 C ATOM 171 C ILE B 12 -1.559 -1.328 -4.362 1.00 0.00 C ATOM 172 O ILE B 12 -2.588 -1.728 -4.905 1.00 0.00 O ATOM 173 CB ILE B 12 0.540 -1.322 -5.759 1.00 0.00 C ATOM 174 CG1 ILE B 12 1.937 -0.704 -5.555 1.00 0.00 C ATOM 175 CG2 ILE B 12 0.261 -1.532 -7.239 1.00 0.00 C ATOM 176 CD1 ILE B 12 2.065 0.739 -6.008 1.00 0.00 C ATOM 0 H ILE B 12 0.516 0.038 -3.433 1.00 0.00 H new ATOM 0 HA ILE B 12 -1.072 0.093 -5.918 1.00 0.00 H new ATOM 0 HB ILE B 12 0.529 -2.291 -5.260 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.194 -0.763 -4.497 1.00 0.00 H new ATOM 0 HG13 ILE B 12 2.668 -1.306 -6.095 1.00 0.00 H new ATOM 0 HG21 ILE B 12 1.048 -2.149 -7.674 1.00 0.00 H new ATOM 0 HG22 ILE B 12 -0.700 -2.031 -7.361 1.00 0.00 H new ATOM 0 HG23 ILE B 12 0.235 -0.567 -7.745 1.00 0.00 H new ATOM 0 HD11 ILE B 12 3.081 1.089 -5.826 1.00 0.00 H new ATOM 0 HD12 ILE B 12 1.843 0.807 -7.073 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.362 1.359 -5.451 1.00 0.00 H new ATOM 214 N PHE B 14 -0.926 -2.527 -0.081 1.00 0.00 N ATOM 215 CA PHE B 14 -0.727 -2.233 1.342 1.00 0.00 C ATOM 216 C PHE B 14 -0.628 -0.741 1.585 1.00 0.00 C ATOM 217 O PHE B 14 -1.385 -0.185 2.376 1.00 0.00 O ATOM 218 CB PHE B 14 0.513 -2.947 1.873 1.00 0.00 C ATOM 219 CG PHE B 14 0.185 -4.178 2.664 1.00 0.00 C ATOM 220 CD1 PHE B 14 -0.369 -5.285 2.044 1.00 0.00 C ATOM 221 CD2 PHE B 14 0.425 -4.223 4.026 1.00 0.00 C ATOM 222 CE1 PHE B 14 -0.675 -6.420 2.770 1.00 0.00 C ATOM 223 CE2 PHE B 14 0.121 -5.356 4.759 1.00 0.00 C ATOM 224 CZ PHE B 14 -0.430 -6.456 4.129 1.00 0.00 C ATOM 0 HA PHE B 14 -1.597 -2.604 1.884 1.00 0.00 H new ATOM 0 HB2 PHE B 14 1.155 -3.220 1.036 1.00 0.00 H new ATOM 0 HB3 PHE B 14 1.081 -2.260 2.500 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -0.564 -5.261 0.982 1.00 0.00 H new ATOM 0 HD2 PHE B 14 0.854 -3.365 4.522 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -1.105 -7.278 2.275 1.00 0.00 H new ATOM 0 HE2 PHE B 14 0.314 -5.381 5.821 1.00 0.00 H new ATOM 0 HZ PHE B 14 -0.669 -7.342 4.698 1.00 0.00 H new ATOM 234 N GLN B 15 0.273 -0.083 0.880 1.00 0.00 N ATOM 235 CA GLN B 15 0.408 1.355 1.004 1.00 0.00 C ATOM 236 C GLN B 15 -0.579 2.020 0.047 1.00 0.00 C ATOM 237 O GLN B 15 -0.419 3.179 -0.336 1.00 0.00 O ATOM 238 CB GLN B 15 1.850 1.781 0.711 1.00 0.00 C ATOM 239 CG GLN B 15 2.751 1.739 1.936 1.00 0.00 C ATOM 240 CD GLN B 15 2.525 0.504 2.785 1.00 0.00 C ATOM 241 OE1 GLN B 15 2.353 -0.595 2.265 1.00 0.00 O ATOM 242 NE2 GLN B 15 2.521 0.683 4.100 1.00 0.00 N ATOM 0 H GLN B 15 0.918 -0.518 0.220 1.00 0.00 H new ATOM 0 HA GLN B 15 0.180 1.669 2.023 1.00 0.00 H new ATOM 0 HB2 GLN B 15 2.264 1.130 -0.059 1.00 0.00 H new ATOM 0 HB3 GLN B 15 1.847 2.793 0.305 1.00 0.00 H new ATOM 0 HG2 GLN B 15 3.793 1.770 1.617 1.00 0.00 H new ATOM 0 HG3 GLN B 15 2.576 2.628 2.541 1.00 0.00 H new ATOM 0 HE21 GLN B 15 2.668 1.615 4.488 1.00 0.00 H new ATOM 0 HE22 GLN B 15 2.371 -0.111 4.722 1.00 0.00 H new ATOM 251 N ASN B 16 -1.608 1.247 -0.335 1.00 0.00 N ATOM 252 CA ASN B 16 -2.639 1.705 -1.250 1.00 0.00 C ATOM 253 C ASN B 16 -4.048 1.465 -0.713 1.00 0.00 C ATOM 254 O ASN B 16 -5.002 1.961 -1.274 1.00 0.00 O ATOM 255 CB ASN B 16 -2.494 0.972 -2.571 1.00 0.00 C ATOM 256 CG ASN B 16 -2.977 1.795 -3.750 1.00 0.00 C ATOM 257 OD1 ASN B 16 -2.701 2.991 -3.843 1.00 0.00 O ATOM 258 ND2 ASN B 16 -3.705 1.156 -4.659 1.00 0.00 N ATOM 0 H ASN B 16 -1.739 0.288 -0.012 1.00 0.00 H new ATOM 0 HA ASN B 16 -2.507 2.780 -1.375 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.448 0.706 -2.722 1.00 0.00 H new ATOM 0 HB3 ASN B 16 -3.057 0.039 -2.529 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -4.059 1.658 -5.474 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -3.910 0.164 -4.542 1.00 0.00 H new ATOM 265 N ARG B 17 -4.199 0.664 0.338 1.00 0.00 N ATOM 266 CA ARG B 17 -5.536 0.354 0.862 1.00 0.00 C ATOM 267 C ARG B 17 -6.450 0.000 -0.301 1.00 0.00 C ATOM 268 O ARG B 17 -7.646 0.284 -0.282 1.00 0.00 O ATOM 269 CB ARG B 17 -6.155 1.544 1.606 1.00 0.00 C ATOM 270 CG ARG B 17 -7.537 1.272 2.190 1.00 0.00 C ATOM 271 CD ARG B 17 -8.409 2.517 2.155 1.00 0.00 C ATOM 272 NE ARG B 17 -8.538 3.124 3.478 1.00 0.00 N ATOM 273 CZ ARG B 17 -9.177 2.549 4.495 1.00 0.00 C ATOM 274 NH1 ARG B 17 -9.766 1.370 4.336 1.00 0.00 N ATOM 275 NH2 ARG B 17 -9.230 3.157 5.672 1.00 0.00 N ATOM 0 H ARG B 17 -3.429 0.222 0.840 1.00 0.00 H new ATOM 0 HA ARG B 17 -5.432 -0.475 1.562 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -5.485 1.841 2.413 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -6.223 2.389 0.921 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -8.020 0.472 1.629 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -7.437 0.925 3.218 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -7.981 3.242 1.462 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -9.397 2.258 1.775 1.00 0.00 H new ATOM 0 HE ARG B 17 -8.115 4.039 3.631 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -9.730 0.900 3.431 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -10.254 0.934 5.118 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -8.782 4.064 5.798 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -9.719 2.717 6.452 1.00 0.00 H new ATOM 289 N ARG B 18 -5.847 -0.530 -1.356 1.00 0.00 N ATOM 290 CA ARG B 18 -6.554 -0.827 -2.587 1.00 0.00 C ATOM 291 C ARG B 18 -6.546 0.441 -3.446 1.00 0.00 C ATOM 292 O ARG B 18 -6.521 0.376 -4.675 1.00 0.00 O ATOM 293 CB ARG B 18 -7.993 -1.297 -2.332 1.00 0.00 C ATOM 294 CG ARG B 18 -8.623 -1.997 -3.525 1.00 0.00 C ATOM 295 CD ARG B 18 -10.023 -1.471 -3.806 1.00 0.00 C ATOM 296 NE ARG B 18 -10.348 -1.505 -5.230 1.00 0.00 N ATOM 297 CZ ARG B 18 -10.817 -2.579 -5.860 1.00 0.00 C ATOM 298 NH1 ARG B 18 -11.002 -3.716 -5.202 1.00 0.00 N ATOM 299 NH2 ARG B 18 -11.097 -2.517 -7.154 1.00 0.00 N ATOM 0 H ARG B 18 -4.855 -0.765 -1.379 1.00 0.00 H new ATOM 0 HA ARG B 18 -6.052 -1.647 -3.100 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -7.999 -1.975 -1.478 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -8.605 -0.437 -2.061 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -7.996 -1.853 -4.405 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -8.667 -3.070 -3.337 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -10.751 -2.066 -3.254 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -10.105 -0.447 -3.440 1.00 0.00 H new ATOM 0 HE ARG B 18 -10.207 -0.654 -5.774 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -10.784 -3.771 -4.207 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -11.362 -4.536 -5.691 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -10.953 -1.647 -7.666 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -11.457 -3.340 -7.638 1.00 0.00 H new ATOM 380 N LYS B 22 -3.536 0.660 3.018 1.00 0.00 N ATOM 381 CA LYS B 22 -4.058 -0.215 4.047 1.00 0.00 C ATOM 382 C LYS B 22 -3.648 -1.667 3.778 1.00 0.00 C ATOM 383 O LYS B 22 -2.697 -2.169 4.376 1.00 0.00 O ATOM 384 CB LYS B 22 -5.578 -0.075 4.111 1.00 0.00 C ATOM 385 CG LYS B 22 -6.225 -0.826 5.265 1.00 0.00 C ATOM 386 CD LYS B 22 -6.656 -2.228 4.861 1.00 0.00 C ATOM 387 CE LYS B 22 -7.557 -2.208 3.632 1.00 0.00 C ATOM 388 NZ LYS B 22 -8.686 -3.174 3.753 1.00 0.00 N ATOM 0 HA LYS B 22 -3.639 0.072 5.011 1.00 0.00 H new ATOM 0 HB2 LYS B 22 -5.831 0.982 4.193 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -6.005 -0.434 3.174 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -5.523 -0.888 6.097 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -7.092 -0.268 5.620 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -5.774 -2.835 4.656 1.00 0.00 H new ATOM 0 HD3 LYS B 22 -7.182 -2.700 5.691 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -7.953 -1.203 3.489 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -6.968 -2.447 2.747 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -9.275 -3.129 2.897 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -8.309 -4.137 3.864 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -9.263 -2.931 4.583 1.00 0.00 H new ATOM 402 N LYS B 23 -4.359 -2.333 2.868 1.00 0.00 N ATOM 403 CA LYS B 23 -4.053 -3.718 2.517 1.00 0.00 C ATOM 404 C LYS B 23 -3.626 -3.820 1.056 1.00 0.00 C ATOM 405 O LYS B 23 -2.565 -4.357 0.742 1.00 0.00 O ATOM 406 CB LYS B 23 -5.264 -4.624 2.766 1.00 0.00 C ATOM 407 CG LYS B 23 -4.920 -5.908 3.501 1.00 0.00 C ATOM 408 CD LYS B 23 -4.257 -5.624 4.838 1.00 0.00 C ATOM 409 CE LYS B 23 -4.643 -6.659 5.882 1.00 0.00 C ATOM 410 NZ LYS B 23 -4.224 -8.031 5.484 1.00 0.00 N ATOM 0 H LYS B 23 -5.150 -1.935 2.361 1.00 0.00 H new ATOM 0 HA LYS B 23 -3.231 -4.049 3.151 1.00 0.00 H new ATOM 0 HB2 LYS B 23 -6.007 -4.073 3.342 1.00 0.00 H new ATOM 0 HB3 LYS B 23 -5.723 -4.874 1.810 1.00 0.00 H new ATOM 0 HG2 LYS B 23 -5.827 -6.491 3.660 1.00 0.00 H new ATOM 0 HG3 LYS B 23 -4.255 -6.514 2.885 1.00 0.00 H new ATOM 0 HD2 LYS B 23 -3.174 -5.617 4.714 1.00 0.00 H new ATOM 0 HD3 LYS B 23 -4.545 -4.631 5.184 1.00 0.00 H new ATOM 0 HE2 LYS B 23 -4.183 -6.401 6.836 1.00 0.00 H new ATOM 0 HE3 LYS B 23 -5.722 -6.638 6.032 1.00 0.00 H new ATOM 0 HZ1 LYS B 23 -4.398 -8.689 6.271 1.00 0.00 H new ATOM 0 HZ2 LYS B 23 -4.771 -8.333 4.653 1.00 0.00 H new ATOM 0 HZ3 LYS B 23 -3.211 -8.030 5.250 1.00 0.00 H new