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= -0.545 K(o=-0.54,f=-0.0074) USER MOD Single : B 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 GLN : amide:sc= -4.78! C(o=-4.8!,f=-11!) USER MOD Single : B 16 ASN : amide:sc= -3.78! C(o=-3.8!,f=-5.9!) 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 2.662 4.587 1.555 1.00 0.00 N ATOM 88 CA ARG B 8 2.282 5.096 0.247 1.00 0.00 C ATOM 89 C ARG B 8 3.189 4.563 -0.864 1.00 0.00 C ATOM 90 O ARG B 8 2.787 4.517 -2.023 1.00 0.00 O ATOM 91 CB ARG B 8 2.284 6.620 0.263 1.00 0.00 C ATOM 92 CG ARG B 8 1.302 7.241 -0.719 1.00 0.00 C ATOM 93 CD ARG B 8 2.012 7.814 -1.935 1.00 0.00 C ATOM 94 NE ARG B 8 1.068 8.353 -2.911 1.00 0.00 N ATOM 95 CZ ARG B 8 1.415 8.768 -4.127 1.00 0.00 C ATOM 96 NH1 ARG B 8 2.682 8.709 -4.519 1.00 0.00 N ATOM 97 NH2 ARG B 8 0.492 9.243 -4.952 1.00 0.00 N ATOM 0 HA ARG B 8 1.275 4.741 0.030 1.00 0.00 H new ATOM 0 HB2 ARG B 8 2.046 6.965 1.269 1.00 0.00 H new ATOM 0 HB3 ARG B 8 3.288 6.976 0.034 1.00 0.00 H new ATOM 0 HG2 ARG B 8 0.582 6.488 -1.039 1.00 0.00 H new ATOM 0 HG3 ARG B 8 0.738 8.030 -0.221 1.00 0.00 H new ATOM 0 HD2 ARG B 8 2.697 8.601 -1.619 1.00 0.00 H new ATOM 0 HD3 ARG B 8 2.615 7.036 -2.404 1.00 0.00 H new ATOM 0 HE ARG B 8 0.085 8.415 -2.645 1.00 0.00 H new ATOM 0 HH11 ARG B 8 3.395 8.344 -3.887 1.00 0.00 H new ATOM 0 HH12 ARG B 8 2.943 9.028 -5.452 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -0.482 9.290 -4.654 1.00 0.00 H new ATOM 0 HH22 ARG B 8 0.756 9.561 -5.884 1.00 0.00 H new ATOM 111 N GLN B 9 4.404 4.136 -0.521 1.00 0.00 N ATOM 112 CA GLN B 9 5.313 3.584 -1.524 1.00 0.00 C ATOM 113 C GLN B 9 4.586 2.501 -2.302 1.00 0.00 C ATOM 114 O GLN B 9 4.310 2.651 -3.492 1.00 0.00 O ATOM 115 CB GLN B 9 6.564 3.010 -0.860 1.00 0.00 C ATOM 116 CG GLN B 9 7.448 2.212 -1.808 1.00 0.00 C ATOM 117 CD GLN B 9 8.232 3.097 -2.759 1.00 0.00 C ATOM 118 OE1 GLN B 9 9.444 3.254 -2.622 1.00 0.00 O ATOM 119 NE2 GLN B 9 7.539 3.680 -3.731 1.00 0.00 N ATOM 0 H GLN B 9 4.777 4.161 0.428 1.00 0.00 H new ATOM 0 HA GLN B 9 5.627 4.377 -2.202 1.00 0.00 H new ATOM 0 HB2 GLN B 9 7.147 3.827 -0.435 1.00 0.00 H new ATOM 0 HB3 GLN B 9 6.263 2.369 -0.031 1.00 0.00 H new ATOM 0 HG2 GLN B 9 8.142 1.605 -1.227 1.00 0.00 H new ATOM 0 HG3 GLN B 9 6.829 1.525 -2.384 1.00 0.00 H new ATOM 0 HE21 GLN B 9 6.534 3.521 -3.807 1.00 0.00 H new ATOM 0 HE22 GLN B 9 8.012 4.286 -4.401 1.00 0.00 H new ATOM 128 N ILE B 10 4.221 1.438 -1.600 1.00 0.00 N ATOM 129 CA ILE B 10 3.459 0.362 -2.201 1.00 0.00 C ATOM 130 C ILE B 10 2.013 0.828 -2.321 1.00 0.00 C ATOM 131 O ILE B 10 1.080 0.165 -1.869 1.00 0.00 O ATOM 132 CB ILE B 10 3.590 -0.955 -1.381 1.00 0.00 C ATOM 133 CG1 ILE B 10 4.902 -1.649 -1.743 1.00 0.00 C ATOM 134 CG2 ILE B 10 2.423 -1.904 -1.641 1.00 0.00 C ATOM 135 CD1 ILE B 10 5.217 -2.846 -0.873 1.00 0.00 C ATOM 0 H ILE B 10 4.442 1.301 -0.614 1.00 0.00 H new ATOM 0 HA ILE B 10 3.848 0.129 -3.192 1.00 0.00 H new ATOM 0 HB ILE B 10 3.579 -0.694 -0.323 1.00 0.00 H new ATOM 0 HG12 ILE B 10 4.858 -1.969 -2.784 1.00 0.00 H new ATOM 0 HG13 ILE B 10 5.717 -0.929 -1.665 1.00 0.00 H new ATOM 0 HG21 ILE B 10 2.553 -2.811 -1.050 1.00 0.00 H new ATOM 0 HG22 ILE B 10 1.489 -1.418 -1.360 1.00 0.00 H new ATOM 0 HG23 ILE B 10 2.393 -2.162 -2.700 1.00 0.00 H new ATOM 0 HD11 ILE B 10 6.162 -3.287 -1.189 1.00 0.00 H new ATOM 0 HD12 ILE B 10 5.294 -2.530 0.167 1.00 0.00 H new ATOM 0 HD13 ILE B 10 4.422 -3.585 -0.970 1.00 0.00 H new ATOM 147 N LYS B 11 1.835 1.996 -2.956 1.00 0.00 N ATOM 148 CA LYS B 11 0.511 2.561 -3.162 1.00 0.00 C ATOM 149 C LYS B 11 -0.183 1.788 -4.255 1.00 0.00 C ATOM 150 O LYS B 11 -0.861 2.344 -5.121 1.00 0.00 O ATOM 151 CB LYS B 11 0.588 4.044 -3.515 1.00 0.00 C ATOM 152 CG LYS B 11 1.469 4.346 -4.717 1.00 0.00 C ATOM 153 CD LYS B 11 0.638 4.707 -5.939 1.00 0.00 C ATOM 154 CE LYS B 11 0.793 6.174 -6.310 1.00 0.00 C ATOM 155 NZ LYS B 11 1.566 6.351 -7.571 1.00 0.00 N ATOM 0 H LYS B 11 2.597 2.561 -3.332 1.00 0.00 H new ATOM 0 HA LYS B 11 -0.058 2.481 -2.236 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -0.418 4.413 -3.713 1.00 0.00 H new ATOM 0 HB3 LYS B 11 0.966 4.594 -2.653 1.00 0.00 H new ATOM 0 HG2 LYS B 11 2.143 5.168 -4.478 1.00 0.00 H new ATOM 0 HG3 LYS B 11 2.091 3.479 -4.941 1.00 0.00 H new ATOM 0 HD2 LYS B 11 0.940 4.085 -6.781 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -0.412 4.490 -5.742 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -0.193 6.626 -6.422 1.00 0.00 H new ATOM 0 HE3 LYS B 11 1.295 6.702 -5.499 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 1.649 7.365 -7.788 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 2.516 5.943 -7.456 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 1.074 5.869 -8.350 1.00 0.00 H new ATOM 169 N ILE B 12 0.003 0.486 -4.182 1.00 0.00 N ATOM 170 CA ILE B 12 -0.569 -0.446 -5.107 1.00 0.00 C ATOM 171 C ILE B 12 -1.556 -1.333 -4.351 1.00 0.00 C ATOM 172 O ILE B 12 -2.568 -1.765 -4.900 1.00 0.00 O ATOM 173 CB ILE B 12 0.532 -1.314 -5.764 1.00 0.00 C ATOM 174 CG1 ILE B 12 1.927 -0.681 -5.589 1.00 0.00 C ATOM 175 CG2 ILE B 12 0.228 -1.533 -7.238 1.00 0.00 C ATOM 176 CD1 ILE B 12 2.020 0.773 -6.015 1.00 0.00 C ATOM 0 H ILE B 12 0.571 0.045 -3.458 1.00 0.00 H new ATOM 0 HA ILE B 12 -1.083 0.097 -5.900 1.00 0.00 H new ATOM 0 HB ILE B 12 0.539 -2.280 -5.260 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.217 -0.758 -4.541 1.00 0.00 H new ATOM 0 HG13 ILE B 12 2.649 -1.261 -6.164 1.00 0.00 H new ATOM 0 HG21 ILE B 12 1.012 -2.145 -7.684 1.00 0.00 H new ATOM 0 HG22 ILE B 12 -0.731 -2.041 -7.340 1.00 0.00 H new ATOM 0 HG23 ILE B 12 0.185 -0.570 -7.748 1.00 0.00 H new ATOM 0 HD11 ILE B 12 3.036 1.134 -5.857 1.00 0.00 H new ATOM 0 HD12 ILE B 12 1.765 0.860 -7.071 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.326 1.370 -5.424 1.00 0.00 H new ATOM 214 N PHE B 14 -0.968 -2.570 -0.038 1.00 0.00 N ATOM 215 CA PHE B 14 -0.763 -2.266 1.384 1.00 0.00 C ATOM 216 C PHE B 14 -0.674 -0.772 1.614 1.00 0.00 C ATOM 217 O PHE B 14 -1.445 -0.207 2.383 1.00 0.00 O ATOM 218 CB PHE B 14 0.496 -2.952 1.906 1.00 0.00 C ATOM 219 CG PHE B 14 0.225 -4.238 2.628 1.00 0.00 C ATOM 220 CD1 PHE B 14 -0.345 -5.314 1.967 1.00 0.00 C ATOM 221 CD2 PHE B 14 0.544 -4.368 3.968 1.00 0.00 C ATOM 222 CE1 PHE B 14 -0.594 -6.498 2.633 1.00 0.00 C ATOM 223 CE2 PHE B 14 0.297 -5.549 4.641 1.00 0.00 C ATOM 224 CZ PHE B 14 -0.272 -6.617 3.972 1.00 0.00 C ATOM 0 HA PHE B 14 -1.624 -2.648 1.933 1.00 0.00 H new ATOM 0 HB2 PHE B 14 1.165 -3.149 1.069 1.00 0.00 H new ATOM 0 HB3 PHE B 14 1.018 -2.271 2.578 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -0.597 -5.226 0.921 1.00 0.00 H new ATOM 0 HD2 PHE B 14 0.991 -3.537 4.494 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -1.040 -7.330 2.108 1.00 0.00 H new ATOM 0 HE2 PHE B 14 0.548 -5.638 5.688 1.00 0.00 H new ATOM 0 HZ PHE B 14 -0.464 -7.542 4.495 1.00 0.00 H new ATOM 234 N GLN B 15 0.245 -0.132 0.922 1.00 0.00 N ATOM 235 CA GLN B 15 0.399 1.305 1.024 1.00 0.00 C ATOM 236 C GLN B 15 -0.581 1.971 0.066 1.00 0.00 C ATOM 237 O GLN B 15 -0.411 3.127 -0.322 1.00 0.00 O ATOM 238 CB GLN B 15 1.841 1.694 0.707 1.00 0.00 C ATOM 239 CG GLN B 15 2.755 1.660 1.923 1.00 0.00 C ATOM 240 CD GLN B 15 2.568 0.415 2.767 1.00 0.00 C ATOM 241 OE1 GLN B 15 2.233 -0.647 2.255 1.00 0.00 O ATOM 242 NE2 GLN B 15 2.782 0.545 4.071 1.00 0.00 N ATOM 0 H GLN B 15 0.898 -0.584 0.282 1.00 0.00 H new ATOM 0 HA GLN B 15 0.181 1.640 2.038 1.00 0.00 H new ATOM 0 HB2 GLN B 15 2.234 1.018 -0.053 1.00 0.00 H new ATOM 0 HB3 GLN B 15 1.854 2.697 0.279 1.00 0.00 H new ATOM 0 HG2 GLN B 15 3.792 1.717 1.593 1.00 0.00 H new ATOM 0 HG3 GLN B 15 2.567 2.541 2.537 1.00 0.00 H new ATOM 0 HE21 GLN B 15 3.060 1.448 4.455 1.00 0.00 H new ATOM 0 HE22 GLN B 15 2.669 -0.259 4.689 1.00 0.00 H new ATOM 251 N ASN B 16 -1.613 1.207 -0.312 1.00 0.00 N ATOM 252 CA ASN B 16 -2.640 1.666 -1.229 1.00 0.00 C ATOM 253 C ASN B 16 -4.050 1.482 -0.668 1.00 0.00 C ATOM 254 O ASN B 16 -4.983 2.081 -1.158 1.00 0.00 O ATOM 255 CB ASN B 16 -2.529 0.892 -2.528 1.00 0.00 C ATOM 256 CG ASN B 16 -3.060 1.672 -3.715 1.00 0.00 C ATOM 257 OD1 ASN B 16 -2.892 2.888 -3.798 1.00 0.00 O ATOM 258 ND2 ASN B 16 -3.706 0.973 -4.642 1.00 0.00 N ATOM 0 H ASN B 16 -1.751 0.251 0.016 1.00 0.00 H new ATOM 0 HA ASN B 16 -2.481 2.732 -1.389 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.485 0.633 -2.705 1.00 0.00 H new ATOM 0 HB3 ASN B 16 -3.079 -0.045 -2.437 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -4.086 1.444 -5.463 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -3.822 -0.034 -4.532 1.00 0.00 H new ATOM 265 N ARG B 17 -4.221 0.622 0.326 1.00 0.00 N ATOM 266 CA ARG B 17 -5.559 0.367 0.872 1.00 0.00 C ATOM 267 C ARG B 17 -6.485 -0.039 -0.267 1.00 0.00 C ATOM 268 O ARG B 17 -7.701 0.120 -0.186 1.00 0.00 O ATOM 269 CB ARG B 17 -6.140 1.624 1.536 1.00 0.00 C ATOM 270 CG ARG B 17 -7.567 1.480 2.054 1.00 0.00 C ATOM 271 CD ARG B 17 -8.020 2.742 2.771 1.00 0.00 C ATOM 272 NE ARG B 17 -9.469 2.919 2.701 1.00 0.00 N ATOM 273 CZ ARG B 17 -10.082 4.091 2.852 1.00 0.00 C ATOM 274 NH1 ARG B 17 -9.379 5.193 3.082 1.00 0.00 N ATOM 275 NH2 ARG B 17 -11.404 4.162 2.772 1.00 0.00 N ATOM 0 H ARG B 17 -3.469 0.094 0.769 1.00 0.00 H new ATOM 0 HA ARG B 17 -5.478 -0.422 1.620 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -5.495 1.908 2.367 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -6.112 2.442 0.817 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -8.239 1.270 1.222 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -7.626 0.631 2.734 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -7.710 2.697 3.815 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -7.527 3.608 2.329 1.00 0.00 H new ATOM 0 HE ARG B 17 -10.045 2.096 2.526 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -8.362 5.145 3.144 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -9.856 6.087 3.197 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -11.950 3.319 2.595 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -11.874 5.060 2.888 1.00 0.00 H new ATOM 289 N ARG B 18 -5.881 -0.480 -1.366 1.00 0.00 N ATOM 290 CA ARG B 18 -6.610 -0.813 -2.573 1.00 0.00 C ATOM 291 C ARG B 18 -6.652 0.444 -3.453 1.00 0.00 C ATOM 292 O ARG B 18 -6.820 0.362 -4.669 1.00 0.00 O ATOM 293 CB ARG B 18 -8.031 -1.310 -2.275 1.00 0.00 C ATOM 294 CG ARG B 18 -8.649 -2.109 -3.411 1.00 0.00 C ATOM 295 CD ARG B 18 -10.121 -1.771 -3.592 1.00 0.00 C ATOM 296 NE ARG B 18 -10.308 -0.491 -4.272 1.00 0.00 N ATOM 297 CZ ARG B 18 -11.420 0.237 -4.193 1.00 0.00 C ATOM 298 NH1 ARG B 18 -12.452 -0.188 -3.473 1.00 0.00 N ATOM 299 NH2 ARG B 18 -11.502 1.393 -4.836 1.00 0.00 N ATOM 0 H ARG B 18 -4.873 -0.615 -1.439 1.00 0.00 H new ATOM 0 HA ARG B 18 -6.102 -1.630 -3.085 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -8.010 -1.928 -1.377 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -8.668 -0.453 -2.057 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -8.111 -1.904 -4.336 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -8.541 -3.175 -3.209 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -10.607 -2.561 -4.165 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -10.608 -1.739 -2.618 1.00 0.00 H new ATOM 0 HE ARG B 18 -9.541 -0.134 -4.841 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -12.396 -1.077 -2.976 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -13.301 0.375 -3.417 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -10.713 1.725 -5.391 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -12.354 1.951 -4.776 1.00 0.00 H new ATOM 380 N LYS B 22 -3.600 0.656 3.011 1.00 0.00 N ATOM 381 CA LYS B 22 -4.157 -0.209 4.033 1.00 0.00 C ATOM 382 C LYS B 22 -3.794 -1.675 3.766 1.00 0.00 C ATOM 383 O LYS B 22 -2.842 -2.199 4.345 1.00 0.00 O ATOM 384 CB LYS B 22 -5.677 -0.025 4.089 1.00 0.00 C ATOM 385 CG LYS B 22 -6.348 -0.744 5.250 1.00 0.00 C ATOM 386 CD LYS B 22 -6.870 -2.114 4.842 1.00 0.00 C ATOM 387 CE LYS B 22 -7.789 -2.034 3.627 1.00 0.00 C ATOM 388 NZ LYS B 22 -8.893 -3.032 3.696 1.00 0.00 N ATOM 0 HA LYS B 22 -3.731 0.065 4.998 1.00 0.00 H new ATOM 0 HB2 LYS B 22 -5.901 1.040 4.157 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -6.110 -0.383 3.155 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -5.637 -0.855 6.068 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -7.173 -0.138 5.625 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -6.029 -2.771 4.619 1.00 0.00 H new ATOM 0 HD3 LYS B 22 -7.410 -2.560 5.677 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -8.211 -1.031 3.557 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -7.207 -2.199 2.720 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -9.494 -2.944 2.852 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -8.492 -3.991 3.737 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -9.465 -2.859 4.547 1.00 0.00 H new ATOM 402 N LYS B 23 -4.551 -2.332 2.885 1.00 0.00 N ATOM 403 CA LYS B 23 -4.298 -3.730 2.545 1.00 0.00 C ATOM 404 C LYS B 23 -3.872 -3.866 1.087 1.00 0.00 C ATOM 405 O LYS B 23 -4.284 -3.082 0.232 1.00 0.00 O ATOM 406 CB LYS B 23 -5.548 -4.580 2.798 1.00 0.00 C ATOM 407 CG LYS B 23 -5.304 -5.762 3.724 1.00 0.00 C ATOM 408 CD LYS B 23 -4.638 -5.333 5.024 1.00 0.00 C ATOM 409 CE LYS B 23 -5.527 -5.611 6.226 1.00 0.00 C ATOM 410 NZ LYS B 23 -5.391 -4.559 7.272 1.00 0.00 N ATOM 0 H LYS B 23 -5.344 -1.917 2.395 1.00 0.00 H new ATOM 0 HA LYS B 23 -3.489 -4.087 3.182 1.00 0.00 H new ATOM 0 HB2 LYS B 23 -6.326 -3.948 3.226 1.00 0.00 H new ATOM 0 HB3 LYS B 23 -5.926 -4.948 1.844 1.00 0.00 H new ATOM 0 HG2 LYS B 23 -6.252 -6.252 3.946 1.00 0.00 H new ATOM 0 HG3 LYS B 23 -4.676 -6.496 3.219 1.00 0.00 H new ATOM 0 HD2 LYS B 23 -3.692 -5.861 5.140 1.00 0.00 H new ATOM 0 HD3 LYS B 23 -4.406 -4.269 4.981 1.00 0.00 H new ATOM 0 HE2 LYS B 23 -6.566 -5.670 5.903 1.00 0.00 H new ATOM 0 HE3 LYS B 23 -5.270 -6.581 6.651 1.00 0.00 H new ATOM 0 HZ1 LYS B 23 -6.013 -4.785 8.074 1.00 0.00 H new ATOM 0 HZ2 LYS B 23 -4.404 -4.520 7.599 1.00 0.00 H new ATOM 0 HZ3 LYS B 23 -5.661 -3.637 6.874 1.00 0.00 H new