USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 97 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 6 ASN : amide:sc= -0.0335 X(o=-0.034,f=0.28) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= 0.00029 X(o=0.00029,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 6 -10.252 -3.836 6.689 1.00 0.00 N ATOM 84 CA ASN A 6 -8.989 -3.323 7.136 1.00 0.00 C ATOM 85 C ASN A 6 -7.972 -3.974 6.246 1.00 0.00 C ATOM 86 O ASN A 6 -7.270 -3.298 5.497 1.00 0.00 O ATOM 87 CB ASN A 6 -8.722 -3.672 8.628 1.00 0.00 C ATOM 88 CG ASN A 6 -7.415 -3.042 9.135 1.00 0.00 C ATOM 89 OD1 ASN A 6 -6.487 -3.744 9.550 1.00 0.00 O ATOM 90 ND2 ASN A 6 -7.366 -1.677 9.082 1.00 0.00 N ATOM 0 HA ASN A 6 -8.956 -2.235 7.078 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.555 -3.322 9.238 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.673 -4.755 8.745 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -6.530 -1.184 9.396 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -8.166 -1.151 8.729 1.00 0.00 H new ATOM 97 N PHE A 7 -7.894 -5.324 6.317 1.00 0.00 N ATOM 98 CA PHE A 7 -6.901 -6.132 5.646 1.00 0.00 C ATOM 99 C PHE A 7 -7.286 -6.398 4.214 1.00 0.00 C ATOM 100 O PHE A 7 -6.495 -6.962 3.460 1.00 0.00 O ATOM 101 CB PHE A 7 -6.704 -7.503 6.338 1.00 0.00 C ATOM 102 CG PHE A 7 -6.208 -7.292 7.744 1.00 0.00 C ATOM 103 CD1 PHE A 7 -4.863 -6.950 7.972 1.00 0.00 C ATOM 104 CD2 PHE A 7 -7.075 -7.413 8.845 1.00 0.00 C ATOM 105 CE1 PHE A 7 -4.394 -6.730 9.274 1.00 0.00 C ATOM 106 CE2 PHE A 7 -6.609 -7.193 10.147 1.00 0.00 C ATOM 107 CZ PHE A 7 -5.268 -6.852 10.361 1.00 0.00 C ATOM 0 H PHE A 7 -8.551 -5.879 6.866 1.00 0.00 H new ATOM 0 HA PHE A 7 -5.974 -5.560 5.691 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.645 -8.053 6.352 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.991 -8.106 5.776 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.186 -6.856 7.136 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -8.110 -7.678 8.685 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.360 -6.467 9.439 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -7.283 -7.286 10.985 1.00 0.00 H new ATOM 0 HZ PHE A 7 -4.908 -6.683 11.365 1.00 0.00 H new ATOM 117 N GLY A 8 -8.501 -5.964 3.798 1.00 0.00 N ATOM 118 CA GLY A 8 -8.981 -6.083 2.443 1.00 0.00 C ATOM 119 C GLY A 8 -8.507 -4.936 1.593 1.00 0.00 C ATOM 120 O GLY A 8 -8.856 -4.853 0.418 1.00 0.00 O ATOM 0 H GLY A 8 -9.170 -5.516 4.424 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.636 -7.024 2.014 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -10.071 -6.113 2.442 1.00 0.00 H new ATOM 124 N HIS A 9 -7.694 -4.026 2.180 1.00 0.00 N ATOM 125 CA HIS A 9 -7.067 -2.917 1.508 1.00 0.00 C ATOM 126 C HIS A 9 -5.584 -3.160 1.479 1.00 0.00 C ATOM 127 O HIS A 9 -4.884 -2.672 0.593 1.00 0.00 O ATOM 128 CB HIS A 9 -7.324 -1.589 2.250 1.00 0.00 C ATOM 129 CG HIS A 9 -8.794 -1.305 2.370 1.00 0.00 C ATOM 130 ND1 HIS A 9 -9.458 -1.088 3.559 1.00 0.00 N ATOM 131 CD2 HIS A 9 -9.742 -1.217 1.398 1.00 0.00 C ATOM 132 CE1 HIS A 9 -10.762 -0.880 3.246 1.00 0.00 C ATOM 133 NE2 HIS A 9 -10.982 -0.948 1.947 1.00 0.00 N ATOM 0 H HIS A 9 -7.463 -4.066 3.173 1.00 0.00 H new ATOM 0 HA HIS A 9 -7.483 -2.840 0.504 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -6.878 -1.633 3.244 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.836 -0.772 1.718 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -9.552 -1.340 0.342 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -11.532 -0.681 3.977 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -11.869 -0.829 1.457 1.00 0.00 H new ATOM 141 N ILE A 10 -5.078 -3.937 2.469 1.00 0.00 N ATOM 142 CA ILE A 10 -3.677 -4.232 2.672 1.00 0.00 C ATOM 143 C ILE A 10 -3.215 -5.245 1.659 1.00 0.00 C ATOM 144 O ILE A 10 -2.086 -5.191 1.178 1.00 0.00 O ATOM 145 CB ILE A 10 -3.403 -4.673 4.096 1.00 0.00 C ATOM 146 CG1 ILE A 10 -3.760 -3.461 4.993 1.00 0.00 C ATOM 147 CG2 ILE A 10 -1.934 -5.137 4.262 1.00 0.00 C ATOM 148 CD1 ILE A 10 -3.305 -3.593 6.440 1.00 0.00 C ATOM 0 H ILE A 10 -5.676 -4.383 3.164 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.100 -3.320 2.521 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.003 -5.538 4.379 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.313 -2.564 4.565 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.840 -3.318 4.976 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.765 -5.448 5.293 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.740 -5.976 3.594 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.263 -4.314 4.016 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.596 -2.701 6.996 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.772 -4.469 6.890 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.221 -3.703 6.472 1.00 0.00 H new ATOM 160 N GLN A 11 -4.109 -6.182 1.288 1.00 0.00 N ATOM 161 CA GLN A 11 -3.824 -7.234 0.339 1.00 0.00 C ATOM 162 C GLN A 11 -3.848 -6.732 -1.087 1.00 0.00 C ATOM 163 O GLN A 11 -3.431 -7.446 -1.996 1.00 0.00 O ATOM 164 CB GLN A 11 -4.822 -8.411 0.471 1.00 0.00 C ATOM 165 CG GLN A 11 -6.287 -8.044 0.160 1.00 0.00 C ATOM 166 CD GLN A 11 -7.197 -9.253 0.408 1.00 0.00 C ATOM 167 OE1 GLN A 11 -7.717 -9.851 -0.542 1.00 0.00 O ATOM 168 NE2 GLN A 11 -7.390 -9.606 1.715 1.00 0.00 N ATOM 0 H GLN A 11 -5.060 -6.215 1.655 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.820 -7.585 0.575 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.511 -9.212 -0.200 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.767 -8.806 1.486 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.601 -7.208 0.785 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.376 -7.718 -0.876 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.935 -9.076 2.459 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.989 -10.399 1.946 1.00 0.00 H new ATOM 177 N VAL A 12 -4.341 -5.488 -1.309 1.00 0.00 N ATOM 178 CA VAL A 12 -4.518 -4.895 -2.613 1.00 0.00 C ATOM 179 C VAL A 12 -3.344 -3.997 -2.905 1.00 0.00 C ATOM 180 O VAL A 12 -2.945 -3.830 -4.056 1.00 0.00 O ATOM 181 CB VAL A 12 -5.814 -4.092 -2.698 1.00 0.00 C ATOM 182 CG1 VAL A 12 -6.028 -3.533 -4.124 1.00 0.00 C ATOM 183 CG2 VAL A 12 -6.987 -5.011 -2.294 1.00 0.00 C ATOM 0 H VAL A 12 -4.628 -4.871 -0.549 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.578 -5.696 -3.350 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.759 -3.240 -2.020 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.958 -2.965 -4.157 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.195 -2.881 -4.388 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.082 -4.358 -4.834 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.922 -4.453 -2.349 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.032 -5.863 -2.973 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.836 -5.367 -1.275 1.00 0.00 H new ATOM 193 N LYS A 13 -2.759 -3.384 -1.853 1.00 0.00 N ATOM 194 CA LYS A 13 -1.805 -2.303 -1.983 1.00 0.00 C ATOM 195 C LYS A 13 -0.449 -2.721 -2.386 1.00 0.00 C ATOM 196 O LYS A 13 0.339 -1.920 -2.879 1.00 0.00 O ATOM 197 CB LYS A 13 -1.716 -1.464 -0.698 1.00 0.00 C ATOM 198 CG LYS A 13 -0.955 -2.068 0.493 1.00 0.00 C ATOM 199 CD LYS A 13 0.497 -1.575 0.536 1.00 0.00 C ATOM 200 CE LYS A 13 1.374 -2.339 1.533 1.00 0.00 C ATOM 201 NZ LYS A 13 2.777 -1.869 1.468 1.00 0.00 N ATOM 0 H LYS A 13 -2.950 -3.642 -0.885 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.202 -1.698 -2.798 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.247 -0.513 -0.949 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.732 -1.242 -0.370 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.459 -1.802 1.422 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.970 -3.156 0.423 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.932 -1.663 -0.460 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.505 -0.516 0.795 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.987 -2.203 2.543 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.333 -3.407 1.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.353 -2.400 2.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.150 -2.021 0.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.815 -0.855 1.697 1.00 0.00 H new ATOM 215 N VAL A 14 -0.175 -4.009 -2.188 1.00 0.00 N ATOM 216 CA VAL A 14 1.061 -4.670 -2.489 1.00 0.00 C ATOM 217 C VAL A 14 1.339 -4.657 -3.961 1.00 0.00 C ATOM 218 O VAL A 14 2.477 -4.615 -4.425 1.00 0.00 O ATOM 219 CB VAL A 14 1.004 -6.116 -2.034 1.00 0.00 C ATOM 220 CG1 VAL A 14 0.863 -6.081 -0.511 1.00 0.00 C ATOM 221 CG2 VAL A 14 -0.145 -6.953 -2.649 1.00 0.00 C ATOM 0 H VAL A 14 -0.864 -4.645 -1.787 1.00 0.00 H new ATOM 0 HA VAL A 14 1.853 -4.134 -1.965 1.00 0.00 H new ATOM 0 HB VAL A 14 1.912 -6.613 -2.374 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.817 -7.100 -0.126 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.722 -5.568 -0.078 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.050 -5.550 -0.242 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.101 -7.971 -2.262 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.103 -6.506 -2.384 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.041 -6.972 -3.734 1.00 0.00 H new ATOM 231 N PHE A 15 0.218 -4.685 -4.688 1.00 0.00 N ATOM 232 CA PHE A 15 0.136 -4.760 -6.131 1.00 0.00 C ATOM 233 C PHE A 15 0.435 -3.415 -6.733 1.00 0.00 C ATOM 234 O PHE A 15 1.049 -3.332 -7.796 1.00 0.00 O ATOM 235 CB PHE A 15 -1.254 -5.215 -6.648 1.00 0.00 C ATOM 236 CG PHE A 15 -1.571 -6.621 -6.201 1.00 0.00 C ATOM 237 CD1 PHE A 15 -0.702 -7.690 -6.489 1.00 0.00 C ATOM 238 CD2 PHE A 15 -2.768 -6.892 -5.515 1.00 0.00 C ATOM 239 CE1 PHE A 15 -1.011 -8.993 -6.078 1.00 0.00 C ATOM 240 CE2 PHE A 15 -3.083 -8.194 -5.110 1.00 0.00 C ATOM 241 CZ PHE A 15 -2.201 -9.245 -5.386 1.00 0.00 C ATOM 0 H PHE A 15 -0.703 -4.654 -4.251 1.00 0.00 H new ATOM 0 HA PHE A 15 0.869 -5.508 -6.433 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.022 -4.533 -6.282 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.274 -5.164 -7.737 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.213 -7.504 -7.032 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.453 -6.086 -5.298 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.331 -9.803 -6.295 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.006 -8.388 -4.585 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.438 -10.249 -5.066 1.00 0.00 H new ATOM 251 N ASN A 16 0.021 -2.328 -6.041 1.00 0.00 N ATOM 252 CA ASN A 16 0.272 -0.964 -6.440 1.00 0.00 C ATOM 253 C ASN A 16 1.722 -0.633 -6.164 1.00 0.00 C ATOM 254 O ASN A 16 2.391 -0.019 -6.995 1.00 0.00 O ATOM 255 CB ASN A 16 -0.655 0.019 -5.671 1.00 0.00 C ATOM 256 CG ASN A 16 -0.567 1.446 -6.239 1.00 0.00 C ATOM 257 OD1 ASN A 16 -0.984 1.693 -7.376 1.00 0.00 O ATOM 258 ND2 ASN A 16 -0.006 2.388 -5.422 1.00 0.00 N ATOM 0 H ASN A 16 -0.508 -2.400 -5.172 1.00 0.00 H new ATOM 0 HA ASN A 16 0.062 -0.859 -7.504 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.685 -0.332 -5.728 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.380 0.029 -4.616 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.085 3.352 -5.743 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.321 2.127 -4.492 1.00 0.00 H new ATOM 265 N HIS A 17 2.224 -1.054 -4.976 1.00 0.00 N ATOM 266 CA HIS A 17 3.528 -0.797 -4.451 1.00 0.00 C ATOM 267 C HIS A 17 4.624 -1.330 -5.335 1.00 0.00 C ATOM 268 O HIS A 17 4.472 -2.352 -6.004 1.00 0.00 O ATOM 269 CB HIS A 17 3.693 -1.375 -3.023 1.00 0.00 C ATOM 270 CG HIS A 17 4.864 -0.831 -2.254 1.00 0.00 C ATOM 271 ND1 HIS A 17 6.131 -1.378 -2.229 1.00 0.00 N ATOM 272 CD2 HIS A 17 4.925 0.280 -1.472 1.00 0.00 C ATOM 273 CE1 HIS A 17 6.886 -0.575 -1.438 1.00 0.00 C ATOM 274 NE2 HIS A 17 6.198 0.443 -0.956 1.00 0.00 N ATOM 0 H HIS A 17 1.664 -1.620 -4.338 1.00 0.00 H new ATOM 0 HA HIS A 17 3.621 0.288 -4.412 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.782 -1.177 -2.458 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.795 -2.458 -3.094 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.094 0.943 -1.280 1.00 0.00 H new ATOM 0 HE1 HIS A 17 7.931 -0.749 -1.227 1.00 0.00 H new ATOM 0 HE2 HIS A 17 6.531 1.185 -0.340 1.00 0.00 H new