USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 94 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 : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.0069) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 169:sc= -0.0126 (180deg=-0.146) USER MOD Single : A 17 ASN : amide:sc= -0.247 X(o=-0.25,f=-0.2) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 101 N PHE A 8 -7.190 2.166 -0.117 1.00 0.00 N ATOM 102 CA PHE A 8 -6.186 2.352 0.903 1.00 0.00 C ATOM 103 C PHE A 8 -5.186 1.218 0.853 1.00 0.00 C ATOM 104 O PHE A 8 -4.126 1.299 1.466 1.00 0.00 O ATOM 105 CB PHE A 8 -6.842 2.429 2.312 1.00 0.00 C ATOM 106 CG PHE A 8 -5.879 2.853 3.395 1.00 0.00 C ATOM 107 CD1 PHE A 8 -5.216 4.091 3.324 1.00 0.00 C ATOM 108 CD2 PHE A 8 -5.619 2.003 4.484 1.00 0.00 C ATOM 109 CE1 PHE A 8 -4.300 4.465 4.315 1.00 0.00 C ATOM 110 CE2 PHE A 8 -4.710 2.378 5.480 1.00 0.00 C ATOM 111 CZ PHE A 8 -4.048 3.609 5.394 1.00 0.00 C ATOM 0 HA PHE A 8 -5.668 3.293 0.715 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -7.675 3.132 2.280 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -7.257 1.454 2.566 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.415 4.759 2.499 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -6.125 1.052 4.553 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -3.788 5.414 4.247 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.519 1.719 6.314 1.00 0.00 H new ATOM 0 HZ PHE A 8 -3.343 3.898 6.160 1.00 0.00 H new ATOM 121 N GLY A 9 -5.488 0.145 0.083 1.00 0.00 N ATOM 122 CA GLY A 9 -4.593 -0.965 -0.133 1.00 0.00 C ATOM 123 C GLY A 9 -3.515 -0.604 -1.119 1.00 0.00 C ATOM 124 O GLY A 9 -2.455 -1.223 -1.133 1.00 0.00 O ATOM 0 H GLY A 9 -6.379 0.047 -0.403 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.141 -1.262 0.813 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.155 -1.824 -0.501 1.00 0.00 H new ATOM 128 N HIS A 10 -3.766 0.426 -1.964 1.00 0.00 N ATOM 129 CA HIS A 10 -2.821 0.931 -2.933 1.00 0.00 C ATOM 130 C HIS A 10 -1.924 1.945 -2.273 1.00 0.00 C ATOM 131 O HIS A 10 -0.780 2.128 -2.683 1.00 0.00 O ATOM 132 CB HIS A 10 -3.512 1.639 -4.123 1.00 0.00 C ATOM 133 CG HIS A 10 -4.427 0.737 -4.901 1.00 0.00 C ATOM 134 ND1 HIS A 10 -5.716 0.418 -4.528 1.00 0.00 N ATOM 135 CD2 HIS A 10 -4.202 0.061 -6.062 1.00 0.00 C ATOM 136 CE1 HIS A 10 -6.199 -0.426 -5.474 1.00 0.00 C ATOM 137 NE2 HIS A 10 -5.318 -0.671 -6.423 1.00 0.00 N ATOM 0 H HIS A 10 -4.656 0.924 -1.974 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.265 0.071 -3.307 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -4.083 2.489 -3.749 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.749 2.037 -4.793 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.280 0.092 -6.623 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.192 -0.849 -5.452 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.434 -1.268 -7.242 1.00 0.00 H new ATOM 145 N ILE A 11 -2.443 2.620 -1.219 1.00 0.00 N ATOM 146 CA ILE A 11 -1.779 3.683 -0.495 1.00 0.00 C ATOM 147 C ILE A 11 -0.846 3.047 0.514 1.00 0.00 C ATOM 148 O ILE A 11 0.183 3.619 0.868 1.00 0.00 O ATOM 149 CB ILE A 11 -2.795 4.630 0.156 1.00 0.00 C ATOM 150 CG1 ILE A 11 -3.576 5.388 -0.955 1.00 0.00 C ATOM 151 CG2 ILE A 11 -2.107 5.619 1.129 1.00 0.00 C ATOM 152 CD1 ILE A 11 -4.742 6.246 -0.445 1.00 0.00 C ATOM 0 H ILE A 11 -3.372 2.416 -0.851 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.196 4.303 -1.176 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.496 4.041 0.748 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.880 6.029 -1.497 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.962 4.661 -1.669 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.857 6.275 1.572 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.601 5.061 1.917 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.378 6.218 0.584 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -5.228 6.737 -1.288 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -5.463 5.611 0.070 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.364 7.000 0.245 1.00 0.00 H new ATOM 164 N GLN A 12 -1.168 1.813 0.963 1.00 0.00 N ATOM 165 CA GLN A 12 -0.383 1.037 1.894 1.00 0.00 C ATOM 166 C GLN A 12 0.886 0.550 1.238 1.00 0.00 C ATOM 167 O GLN A 12 1.957 0.569 1.844 1.00 0.00 O ATOM 168 CB GLN A 12 -1.200 -0.180 2.391 1.00 0.00 C ATOM 169 CG GLN A 12 -0.498 -1.039 3.459 1.00 0.00 C ATOM 170 CD GLN A 12 -1.456 -2.128 3.959 1.00 0.00 C ATOM 171 OE1 GLN A 12 -1.866 -2.113 5.126 1.00 0.00 O ATOM 172 NE2 GLN A 12 -1.811 -3.085 3.049 1.00 0.00 N ATOM 0 H GLN A 12 -2.016 1.331 0.664 1.00 0.00 H new ATOM 0 HA GLN A 12 -0.126 1.675 2.740 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.146 0.177 2.797 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.439 -0.813 1.536 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.399 -1.495 3.041 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.179 -0.412 4.291 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -1.442 -3.047 2.099 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -2.445 -3.836 3.320 1.00 0.00 H new ATOM 181 N VAL A 13 0.783 0.124 -0.045 1.00 0.00 N ATOM 182 CA VAL A 13 1.874 -0.419 -0.826 1.00 0.00 C ATOM 183 C VAL A 13 2.748 0.703 -1.339 1.00 0.00 C ATOM 184 O VAL A 13 3.916 0.497 -1.659 1.00 0.00 O ATOM 185 CB VAL A 13 1.347 -1.314 -1.950 1.00 0.00 C ATOM 186 CG1 VAL A 13 2.472 -1.835 -2.872 1.00 0.00 C ATOM 187 CG2 VAL A 13 0.612 -2.506 -1.298 1.00 0.00 C ATOM 0 H VAL A 13 -0.096 0.158 -0.562 1.00 0.00 H new ATOM 0 HA VAL A 13 2.493 -1.052 -0.190 1.00 0.00 H new ATOM 0 HB VAL A 13 0.678 -0.726 -2.578 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.042 -2.464 -3.651 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.987 -0.991 -3.331 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.182 -2.418 -2.286 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.224 -3.164 -2.076 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.307 -3.061 -0.667 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.214 -2.136 -0.690 1.00 0.00 H new ATOM 197 N LYS A 14 2.214 1.944 -1.363 1.00 0.00 N ATOM 198 CA LYS A 14 2.912 3.147 -1.753 1.00 0.00 C ATOM 199 C LYS A 14 4.054 3.472 -0.816 1.00 0.00 C ATOM 200 O LYS A 14 5.092 3.974 -1.243 1.00 0.00 O ATOM 201 CB LYS A 14 1.951 4.362 -1.773 1.00 0.00 C ATOM 202 CG LYS A 14 2.340 5.453 -2.782 1.00 0.00 C ATOM 203 CD LYS A 14 2.065 5.052 -4.244 1.00 0.00 C ATOM 204 CE LYS A 14 0.578 5.016 -4.642 1.00 0.00 C ATOM 205 NZ LYS A 14 -0.066 6.340 -4.474 1.00 0.00 N ATOM 0 H LYS A 14 1.245 2.121 -1.097 1.00 0.00 H new ATOM 0 HA LYS A 14 3.309 2.958 -2.751 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.945 4.012 -2.003 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.916 4.800 -0.776 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.789 6.365 -2.552 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.399 5.683 -2.668 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.584 5.751 -4.900 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.497 4.067 -4.422 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.487 4.696 -5.680 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.056 4.277 -4.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.005 6.329 -4.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.168 6.550 -3.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.522 7.071 -4.922 1.00 0.00 H new ATOM 219 N VAL A 15 3.872 3.161 0.493 1.00 0.00 N ATOM 220 CA VAL A 15 4.837 3.388 1.548 1.00 0.00 C ATOM 221 C VAL A 15 5.954 2.377 1.428 1.00 0.00 C ATOM 222 O VAL A 15 7.113 2.685 1.702 1.00 0.00 O ATOM 223 CB VAL A 15 4.201 3.287 2.934 1.00 0.00 C ATOM 224 CG1 VAL A 15 5.225 3.631 4.038 1.00 0.00 C ATOM 225 CG2 VAL A 15 2.990 4.242 2.999 1.00 0.00 C ATOM 0 H VAL A 15 3.012 2.731 0.833 1.00 0.00 H new ATOM 0 HA VAL A 15 5.227 4.400 1.436 1.00 0.00 H new ATOM 0 HB VAL A 15 3.869 2.263 3.103 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.748 3.552 5.015 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.063 2.936 3.986 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.588 4.648 3.893 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.528 4.178 3.984 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.323 5.264 2.820 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.262 3.959 2.238 1.00 0.00 H new ATOM 235 N PHE A 16 5.619 1.141 0.980 1.00 0.00 N ATOM 236 CA PHE A 16 6.552 0.052 0.797 1.00 0.00 C ATOM 237 C PHE A 16 7.484 0.342 -0.362 1.00 0.00 C ATOM 238 O PHE A 16 8.667 0.015 -0.296 1.00 0.00 O ATOM 239 CB PHE A 16 5.803 -1.288 0.551 1.00 0.00 C ATOM 240 CG PHE A 16 6.734 -2.475 0.555 1.00 0.00 C ATOM 241 CD1 PHE A 16 7.309 -2.928 1.756 1.00 0.00 C ATOM 242 CD2 PHE A 16 7.062 -3.131 -0.646 1.00 0.00 C ATOM 243 CE1 PHE A 16 8.194 -4.013 1.757 1.00 0.00 C ATOM 244 CE2 PHE A 16 7.948 -4.214 -0.647 1.00 0.00 C ATOM 245 CZ PHE A 16 8.514 -4.657 0.555 1.00 0.00 C ATOM 0 H PHE A 16 4.661 0.890 0.736 1.00 0.00 H new ATOM 0 HA PHE A 16 7.139 -0.043 1.710 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.043 -1.423 1.320 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.283 -1.240 -0.406 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.066 -2.435 2.685 1.00 0.00 H new ATOM 0 HD2 PHE A 16 6.626 -2.796 -1.575 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.630 -4.353 2.685 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.195 -4.708 -1.575 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.196 -5.494 0.555 1.00 0.00 H new ATOM 255 N ASN A 17 6.963 0.979 -1.440 1.00 0.00 N ATOM 256 CA ASN A 17 7.716 1.298 -2.635 1.00 0.00 C ATOM 257 C ASN A 17 8.586 2.507 -2.411 1.00 0.00 C ATOM 258 O ASN A 17 9.592 2.679 -3.096 1.00 0.00 O ATOM 259 CB ASN A 17 6.817 1.615 -3.861 1.00 0.00 C ATOM 260 CG ASN A 17 5.899 0.441 -4.238 1.00 0.00 C ATOM 261 OD1 ASN A 17 4.709 0.651 -4.505 1.00 0.00 O ATOM 262 ND2 ASN A 17 6.468 -0.801 -4.280 1.00 0.00 N ATOM 0 H ASN A 17 5.990 1.282 -1.484 1.00 0.00 H new ATOM 0 HA ASN A 17 8.307 0.406 -2.844 1.00 0.00 H new ATOM 0 HB2 ASN A 17 6.208 2.493 -3.644 1.00 0.00 H new ATOM 0 HB3 ASN A 17 7.447 1.867 -4.714 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.906 -1.611 -4.541 1.00 0.00 H new ATOM 0 HD22 ASN A 17 7.455 -0.918 -4.050 1.00 0.00 H new ATOM 269 N HIS A 18 8.225 3.364 -1.426 1.00 0.00 N ATOM 270 CA HIS A 18 8.986 4.533 -1.059 1.00 0.00 C ATOM 271 C HIS A 18 10.227 4.104 -0.319 1.00 0.00 C ATOM 272 O HIS A 18 11.324 4.569 -0.621 1.00 0.00 O ATOM 273 CB HIS A 18 8.169 5.504 -0.179 1.00 0.00 C ATOM 274 CG HIS A 18 8.865 6.814 0.054 1.00 0.00 C ATOM 275 ND1 HIS A 18 8.921 7.850 -0.854 1.00 0.00 N ATOM 276 CD2 HIS A 18 9.596 7.221 1.124 1.00 0.00 C ATOM 277 CE1 HIS A 18 9.668 8.829 -0.283 1.00 0.00 C ATOM 278 NE2 HIS A 18 10.099 8.493 0.919 1.00 0.00 N ATOM 0 H HIS A 18 7.380 3.241 -0.869 1.00 0.00 H new ATOM 0 HA HIS A 18 9.251 5.062 -1.974 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.205 5.691 -0.652 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.966 5.031 0.782 1.00 0.00 H new ATOM 0 HD2 HIS A 18 9.762 6.632 2.014 1.00 0.00 H new ATOM 0 HE1 HIS A 18 9.885 9.775 -0.758 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.674 9.047 1.554 1.00 0.00 H new ATOM 286 N GLY A 19 10.070 3.165 0.645 1.00 0.00 N ATOM 287 CA GLY A 19 11.153 2.655 1.452 1.00 0.00 C ATOM 288 C GLY A 19 11.791 1.440 0.838 1.00 0.00 C ATOM 289 O GLY A 19 12.463 0.678 1.533 1.00 0.00 O ATOM 0 H GLY A 19 9.166 2.749 0.870 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.906 3.433 1.582 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.779 2.405 2.445 1.00 0.00 H new