USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=1 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 X(o=0,f=-0.012) USER MOD Single : A 9 HIS : no HD1:sc=-0.000935 X(o=-0.00094,f=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 177:sc=-0.00861 (180deg=-0.0416) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 HIS : no HD1:sc=-0.00449 X(o=-0.0045,f=-0.0045) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 6 -10.390 -3.895 6.728 1.00 0.00 N ATOM 84 CA ASN A 6 -9.137 -3.312 7.139 1.00 0.00 C ATOM 85 C ASN A 6 -8.049 -3.962 6.340 1.00 0.00 C ATOM 86 O ASN A 6 -7.294 -3.285 5.646 1.00 0.00 O ATOM 87 CB ASN A 6 -8.846 -3.528 8.645 1.00 0.00 C ATOM 88 CG ASN A 6 -9.901 -2.775 9.468 1.00 0.00 C ATOM 89 OD1 ASN A 6 -9.965 -1.541 9.422 1.00 0.00 O ATOM 90 ND2 ASN A 6 -10.741 -3.542 10.227 1.00 0.00 N ATOM 0 HA ASN A 6 -9.187 -2.236 6.970 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.869 -4.591 8.885 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -7.847 -3.167 8.892 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -11.465 -3.099 10.792 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.644 -4.557 10.228 1.00 0.00 H new ATOM 97 N PHE A 7 -7.969 -5.314 6.412 1.00 0.00 N ATOM 98 CA PHE A 7 -6.955 -6.109 5.760 1.00 0.00 C ATOM 99 C PHE A 7 -7.310 -6.322 4.303 1.00 0.00 C ATOM 100 O PHE A 7 -6.475 -6.775 3.523 1.00 0.00 O ATOM 101 CB PHE A 7 -6.778 -7.480 6.472 1.00 0.00 C ATOM 102 CG PHE A 7 -5.530 -8.203 6.017 1.00 0.00 C ATOM 103 CD1 PHE A 7 -4.258 -7.677 6.304 1.00 0.00 C ATOM 104 CD2 PHE A 7 -5.622 -9.387 5.263 1.00 0.00 C ATOM 105 CE1 PHE A 7 -3.102 -8.314 5.838 1.00 0.00 C ATOM 106 CE2 PHE A 7 -4.466 -10.024 4.793 1.00 0.00 C ATOM 107 CZ PHE A 7 -3.206 -9.486 5.079 1.00 0.00 C ATOM 0 H PHE A 7 -8.635 -5.874 6.944 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.011 -5.568 5.820 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.733 -7.325 7.550 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.650 -8.105 6.276 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.172 -6.773 6.889 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.592 -9.809 5.045 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.130 -7.901 6.064 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.547 -10.930 4.210 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.314 -9.975 4.714 1.00 0.00 H new ATOM 117 N GLY A 8 -8.550 -5.956 3.893 1.00 0.00 N ATOM 118 CA GLY A 8 -9.012 -6.063 2.528 1.00 0.00 C ATOM 119 C GLY A 8 -8.539 -4.911 1.680 1.00 0.00 C ATOM 120 O GLY A 8 -8.892 -4.825 0.505 1.00 0.00 O ATOM 0 H GLY A 8 -9.251 -5.575 4.528 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.657 -7.000 2.098 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -10.101 -6.099 2.516 1.00 0.00 H new ATOM 124 N HIS A 9 -7.721 -4.007 2.266 1.00 0.00 N ATOM 125 CA HIS A 9 -7.074 -2.911 1.589 1.00 0.00 C ATOM 126 C HIS A 9 -5.607 -3.222 1.511 1.00 0.00 C ATOM 127 O HIS A 9 -4.933 -2.827 0.564 1.00 0.00 O ATOM 128 CB HIS A 9 -7.236 -1.584 2.364 1.00 0.00 C ATOM 129 CG HIS A 9 -8.669 -1.129 2.448 1.00 0.00 C ATOM 130 ND1 HIS A 9 -9.144 -0.245 3.393 1.00 0.00 N ATOM 131 CD2 HIS A 9 -9.724 -1.397 1.630 1.00 0.00 C ATOM 132 CE1 HIS A 9 -10.452 -0.033 3.108 1.00 0.00 C ATOM 133 NE2 HIS A 9 -10.848 -0.709 2.047 1.00 0.00 N ATOM 0 H HIS A 9 -7.499 -4.041 3.261 1.00 0.00 H new ATOM 0 HA HIS A 9 -7.527 -2.795 0.605 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -6.839 -1.706 3.372 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.642 -0.810 1.879 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -9.688 -2.055 0.775 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -11.096 0.615 3.684 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -11.778 -0.721 1.627 1.00 0.00 H new ATOM 141 N ILE A 10 -5.089 -3.943 2.531 1.00 0.00 N ATOM 142 CA ILE A 10 -3.686 -4.226 2.741 1.00 0.00 C ATOM 143 C ILE A 10 -3.218 -5.306 1.802 1.00 0.00 C ATOM 144 O ILE A 10 -2.080 -5.296 1.335 1.00 0.00 O ATOM 145 CB ILE A 10 -3.415 -4.577 4.191 1.00 0.00 C ATOM 146 CG1 ILE A 10 -3.781 -3.315 5.010 1.00 0.00 C ATOM 147 CG2 ILE A 10 -1.948 -5.033 4.397 1.00 0.00 C ATOM 148 CD1 ILE A 10 -3.318 -3.355 6.459 1.00 0.00 C ATOM 0 H ILE A 10 -5.681 -4.354 3.253 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.112 -3.327 2.517 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.014 -5.425 4.523 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.345 -2.442 4.525 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.863 -3.184 4.990 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.787 -5.277 5.447 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.751 -5.914 3.785 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.273 -4.229 4.104 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.614 -2.434 6.961 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.775 -4.207 6.964 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.233 -3.453 6.492 1.00 0.00 H new ATOM 160 N GLN A 11 -4.110 -6.262 1.484 1.00 0.00 N ATOM 161 CA GLN A 11 -3.814 -7.367 0.601 1.00 0.00 C ATOM 162 C GLN A 11 -3.835 -6.940 -0.846 1.00 0.00 C ATOM 163 O GLN A 11 -3.304 -7.640 -1.707 1.00 0.00 O ATOM 164 CB GLN A 11 -4.797 -8.548 0.801 1.00 0.00 C ATOM 165 CG GLN A 11 -6.262 -8.236 0.440 1.00 0.00 C ATOM 166 CD GLN A 11 -7.161 -9.426 0.799 1.00 0.00 C ATOM 167 OE1 GLN A 11 -7.652 -10.133 -0.090 1.00 0.00 O ATOM 168 NE2 GLN A 11 -7.380 -9.636 2.133 1.00 0.00 N ATOM 0 H GLN A 11 -5.064 -6.274 1.846 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.810 -7.703 0.859 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.460 -9.390 0.196 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.754 -8.866 1.843 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.594 -7.346 0.974 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.343 -8.018 -0.625 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.949 -9.021 2.824 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.974 -10.407 2.437 1.00 0.00 H new ATOM 177 N VAL A 12 -4.447 -5.765 -1.139 1.00 0.00 N ATOM 178 CA VAL A 12 -4.615 -5.251 -2.476 1.00 0.00 C ATOM 179 C VAL A 12 -3.441 -4.381 -2.818 1.00 0.00 C ATOM 180 O VAL A 12 -2.923 -4.467 -3.926 1.00 0.00 O ATOM 181 CB VAL A 12 -5.906 -4.457 -2.641 1.00 0.00 C ATOM 182 CG1 VAL A 12 -6.058 -3.962 -4.099 1.00 0.00 C ATOM 183 CG2 VAL A 12 -7.089 -5.363 -2.239 1.00 0.00 C ATOM 0 H VAL A 12 -4.837 -5.154 -0.422 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.675 -6.103 -3.153 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.886 -3.576 -2.000 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.985 -3.398 -4.197 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.214 -3.321 -4.356 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.082 -4.818 -4.773 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -8.023 -4.812 -2.350 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.108 -6.243 -2.882 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.973 -5.674 -1.201 1.00 0.00 H new ATOM 193 N LYS A 13 -3.012 -3.526 -1.859 1.00 0.00 N ATOM 194 CA LYS A 13 -2.138 -2.377 -2.043 1.00 0.00 C ATOM 195 C LYS A 13 -0.756 -2.660 -2.512 1.00 0.00 C ATOM 196 O LYS A 13 -0.071 -1.792 -3.053 1.00 0.00 O ATOM 197 CB LYS A 13 -2.074 -1.516 -0.771 1.00 0.00 C ATOM 198 CG LYS A 13 -1.357 -2.124 0.441 1.00 0.00 C ATOM 199 CD LYS A 13 0.098 -1.657 0.511 1.00 0.00 C ATOM 200 CE LYS A 13 0.971 -2.451 1.486 1.00 0.00 C ATOM 201 NZ LYS A 13 0.484 -2.310 2.878 1.00 0.00 N ATOM 0 H LYS A 13 -3.292 -3.640 -0.885 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.614 -1.838 -2.862 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.581 -0.577 -1.021 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.094 -1.272 -0.475 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.878 -1.840 1.356 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.391 -3.212 0.379 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.536 -1.722 -0.485 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.116 -0.606 0.799 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.972 -3.504 1.203 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.002 -2.103 1.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.063 -2.899 3.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.554 -1.315 3.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.508 -2.617 2.932 1.00 0.00 H new ATOM 215 N VAL A 14 -0.353 -3.914 -2.318 1.00 0.00 N ATOM 216 CA VAL A 14 0.894 -4.508 -2.702 1.00 0.00 C ATOM 217 C VAL A 14 1.167 -4.409 -4.173 1.00 0.00 C ATOM 218 O VAL A 14 2.310 -4.355 -4.623 1.00 0.00 O ATOM 219 CB VAL A 14 0.895 -5.984 -2.343 1.00 0.00 C ATOM 220 CG1 VAL A 14 0.731 -6.065 -0.822 1.00 0.00 C ATOM 221 CG2 VAL A 14 -0.207 -6.828 -3.033 1.00 0.00 C ATOM 0 H VAL A 14 -0.956 -4.587 -1.845 1.00 0.00 H new ATOM 0 HA VAL A 14 1.666 -3.956 -2.166 1.00 0.00 H new ATOM 0 HB VAL A 14 1.832 -6.412 -2.699 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.726 -7.110 -0.512 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.559 -5.547 -0.339 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.209 -5.596 -0.532 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.124 -7.867 -2.713 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.188 -6.441 -2.757 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.086 -6.771 -4.115 1.00 0.00 H new ATOM 231 N PHE A 15 0.050 -4.390 -4.914 1.00 0.00 N ATOM 232 CA PHE A 15 -0.056 -4.373 -6.364 1.00 0.00 C ATOM 233 C PHE A 15 0.668 -3.202 -6.987 1.00 0.00 C ATOM 234 O PHE A 15 1.277 -3.320 -8.049 1.00 0.00 O ATOM 235 CB PHE A 15 -1.523 -4.481 -6.903 1.00 0.00 C ATOM 236 CG PHE A 15 -2.368 -3.217 -7.008 1.00 0.00 C ATOM 237 CD1 PHE A 15 -2.476 -2.277 -5.965 1.00 0.00 C ATOM 238 CD2 PHE A 15 -3.107 -2.987 -8.185 1.00 0.00 C ATOM 239 CE1 PHE A 15 -3.282 -1.140 -6.094 1.00 0.00 C ATOM 240 CE2 PHE A 15 -3.915 -1.852 -8.321 1.00 0.00 C ATOM 241 CZ PHE A 15 -4.002 -0.927 -7.274 1.00 0.00 C ATOM 0 H PHE A 15 -0.869 -4.386 -4.472 1.00 0.00 H new ATOM 0 HA PHE A 15 0.449 -5.285 -6.681 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.476 -4.929 -7.896 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.058 -5.182 -6.262 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.927 -2.436 -5.049 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.049 -3.698 -8.996 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.348 -0.429 -5.284 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.471 -1.690 -9.233 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.624 -0.050 -7.377 1.00 0.00 H new ATOM 251 N ASN A 16 0.609 -2.049 -6.287 1.00 0.00 N ATOM 252 CA ASN A 16 1.216 -0.795 -6.650 1.00 0.00 C ATOM 253 C ASN A 16 2.712 -0.917 -6.514 1.00 0.00 C ATOM 254 O ASN A 16 3.448 -0.635 -7.459 1.00 0.00 O ATOM 255 CB ASN A 16 0.687 0.349 -5.738 1.00 0.00 C ATOM 256 CG ASN A 16 1.192 1.729 -6.190 1.00 0.00 C ATOM 257 OD1 ASN A 16 0.837 2.202 -7.275 1.00 0.00 O ATOM 258 ND2 ASN A 16 2.040 2.372 -5.330 1.00 0.00 N ATOM 0 H ASN A 16 0.101 -1.988 -5.405 1.00 0.00 H new ATOM 0 HA ASN A 16 0.959 -0.554 -7.682 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.403 0.342 -5.744 1.00 0.00 H new ATOM 0 HB3 ASN A 16 1.001 0.167 -4.710 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.413 3.290 -5.572 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.299 1.933 -4.446 1.00 0.00 H new ATOM 265 N HIS A 17 3.184 -1.346 -5.318 1.00 0.00 N ATOM 266 CA HIS A 17 4.563 -1.405 -4.951 1.00 0.00 C ATOM 267 C HIS A 17 5.340 -2.411 -5.755 1.00 0.00 C ATOM 268 O HIS A 17 4.802 -3.412 -6.224 1.00 0.00 O ATOM 269 CB HIS A 17 4.769 -1.691 -3.450 1.00 0.00 C ATOM 270 CG HIS A 17 4.012 -0.715 -2.596 1.00 0.00 C ATOM 271 ND1 HIS A 17 4.220 0.649 -2.599 1.00 0.00 N ATOM 272 CD2 HIS A 17 2.983 -0.930 -1.735 1.00 0.00 C ATOM 273 CE1 HIS A 17 3.312 1.183 -1.744 1.00 0.00 C ATOM 274 NE2 HIS A 17 2.539 0.265 -1.197 1.00 0.00 N ATOM 0 H HIS A 17 2.564 -1.667 -4.574 1.00 0.00 H new ATOM 0 HA HIS A 17 4.949 -0.410 -5.174 1.00 0.00 H new ATOM 0 HB2 HIS A 17 4.441 -2.705 -3.223 1.00 0.00 H new ATOM 0 HB3 HIS A 17 5.831 -1.638 -3.211 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.569 -1.900 -1.503 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.231 2.240 -1.535 1.00 0.00 H new ATOM 0 HE2 HIS A 17 1.783 0.405 -0.527 1.00 0.00 H new