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=-0.04) USER MOD Single : A 12 GLN : amide:sc= -0.0736 X(o=-0.074,f=-0.074) USER MOD Single : A 14 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00121) USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 101 N PHE A 8 -7.383 1.781 -0.579 1.00 0.00 N ATOM 102 CA PHE A 8 -6.867 1.772 0.774 1.00 0.00 C ATOM 103 C PHE A 8 -5.564 1.016 0.795 1.00 0.00 C ATOM 104 O PHE A 8 -4.607 1.432 1.444 1.00 0.00 O ATOM 105 CB PHE A 8 -7.789 1.039 1.787 1.00 0.00 C ATOM 106 CG PHE A 8 -9.136 1.690 1.959 1.00 0.00 C ATOM 107 CD1 PHE A 8 -9.270 3.068 2.213 1.00 0.00 C ATOM 108 CD2 PHE A 8 -10.292 0.891 1.950 1.00 0.00 C ATOM 109 CE1 PHE A 8 -10.534 3.632 2.436 1.00 0.00 C ATOM 110 CE2 PHE A 8 -11.555 1.452 2.168 1.00 0.00 C ATOM 111 CZ PHE A 8 -11.676 2.822 2.410 1.00 0.00 C ATOM 0 HA PHE A 8 -6.775 2.819 1.064 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -7.932 0.010 1.456 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -7.289 0.996 2.755 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -8.392 3.696 2.236 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -10.204 -0.171 1.772 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -10.627 4.691 2.628 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -12.435 0.826 2.149 1.00 0.00 H new ATOM 0 HZ PHE A 8 -12.650 3.257 2.577 1.00 0.00 H new ATOM 121 N GLY A 9 -5.513 -0.117 0.054 1.00 0.00 N ATOM 122 CA GLY A 9 -4.367 -0.989 -0.021 1.00 0.00 C ATOM 123 C GLY A 9 -3.341 -0.480 -0.992 1.00 0.00 C ATOM 124 O GLY A 9 -2.201 -0.933 -0.976 1.00 0.00 O ATOM 0 H GLY A 9 -6.298 -0.437 -0.513 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.917 -1.083 0.967 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.688 -1.986 -0.321 1.00 0.00 H new ATOM 128 N HIS A 10 -3.719 0.494 -1.857 1.00 0.00 N ATOM 129 CA HIS A 10 -2.828 1.121 -2.809 1.00 0.00 C ATOM 130 C HIS A 10 -1.941 2.110 -2.096 1.00 0.00 C ATOM 131 O HIS A 10 -0.807 2.341 -2.510 1.00 0.00 O ATOM 132 CB HIS A 10 -3.612 1.853 -3.927 1.00 0.00 C ATOM 133 CG HIS A 10 -2.753 2.451 -5.013 1.00 0.00 C ATOM 134 ND1 HIS A 10 -2.236 3.730 -4.988 1.00 0.00 N ATOM 135 CD2 HIS A 10 -2.300 1.893 -6.168 1.00 0.00 C ATOM 136 CE1 HIS A 10 -1.502 3.877 -6.119 1.00 0.00 C ATOM 137 NE2 HIS A 10 -1.512 2.790 -6.866 1.00 0.00 N ATOM 0 H HIS A 10 -4.671 0.857 -1.897 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.227 0.338 -3.270 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -4.311 1.151 -4.381 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.207 2.647 -3.475 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.525 0.888 -6.495 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -0.970 4.781 -6.378 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -1.043 2.644 -7.760 1.00 0.00 H new ATOM 145 N ILE A 11 -2.447 2.691 -0.980 1.00 0.00 N ATOM 146 CA ILE A 11 -1.756 3.660 -0.157 1.00 0.00 C ATOM 147 C ILE A 11 -0.694 2.938 0.641 1.00 0.00 C ATOM 148 O ILE A 11 0.388 3.477 0.858 1.00 0.00 O ATOM 149 CB ILE A 11 -2.729 4.424 0.746 1.00 0.00 C ATOM 150 CG1 ILE A 11 -3.607 5.369 -0.118 1.00 0.00 C ATOM 151 CG2 ILE A 11 -1.989 5.219 1.850 1.00 0.00 C ATOM 152 CD1 ILE A 11 -4.853 5.887 0.611 1.00 0.00 C ATOM 0 H ILE A 11 -3.382 2.476 -0.634 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.282 4.409 -0.791 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.367 3.698 1.251 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.004 6.219 -0.439 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.917 4.840 -1.019 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.716 5.746 2.468 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.416 4.531 2.471 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.314 5.940 1.389 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -5.418 6.541 -0.054 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -5.477 5.044 0.908 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.550 6.445 1.497 1.00 0.00 H new ATOM 164 N GLN A 12 -0.966 1.679 1.062 1.00 0.00 N ATOM 165 CA GLN A 12 -0.040 0.875 1.829 1.00 0.00 C ATOM 166 C GLN A 12 1.148 0.469 0.995 1.00 0.00 C ATOM 167 O GLN A 12 2.279 0.501 1.473 1.00 0.00 O ATOM 168 CB GLN A 12 -0.689 -0.416 2.387 1.00 0.00 C ATOM 169 CG GLN A 12 -1.931 -0.169 3.263 1.00 0.00 C ATOM 170 CD GLN A 12 -1.575 0.726 4.457 1.00 0.00 C ATOM 171 OE1 GLN A 12 -0.772 0.340 5.315 1.00 0.00 O ATOM 172 NE2 GLN A 12 -2.190 1.948 4.500 1.00 0.00 N ATOM 0 H GLN A 12 -1.849 1.207 0.866 1.00 0.00 H new ATOM 0 HA GLN A 12 0.272 1.505 2.662 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -0.969 -1.059 1.552 1.00 0.00 H new ATOM 0 HB3 GLN A 12 0.053 -0.959 2.973 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -2.715 0.301 2.669 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -2.328 -1.120 3.619 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.845 2.216 3.765 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.994 2.591 5.267 1.00 0.00 H new ATOM 181 N VAL A 13 0.904 0.109 -0.290 1.00 0.00 N ATOM 182 CA VAL A 13 1.907 -0.339 -1.235 1.00 0.00 C ATOM 183 C VAL A 13 2.804 0.799 -1.641 1.00 0.00 C ATOM 184 O VAL A 13 3.981 0.596 -1.926 1.00 0.00 O ATOM 185 CB VAL A 13 1.268 -1.022 -2.445 1.00 0.00 C ATOM 186 CG1 VAL A 13 2.277 -1.298 -3.584 1.00 0.00 C ATOM 187 CG2 VAL A 13 0.644 -2.348 -1.957 1.00 0.00 C ATOM 0 H VAL A 13 -0.034 0.130 -0.691 1.00 0.00 H new ATOM 0 HA VAL A 13 2.528 -1.087 -0.741 1.00 0.00 H new ATOM 0 HB VAL A 13 0.515 -0.355 -2.864 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.764 -1.784 -4.414 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.708 -0.356 -3.924 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.071 -1.949 -3.217 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.178 -2.862 -2.798 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.422 -2.981 -1.531 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.109 -2.138 -1.198 1.00 0.00 H new ATOM 197 N LYS A 14 2.267 2.034 -1.626 1.00 0.00 N ATOM 198 CA LYS A 14 2.964 3.248 -1.972 1.00 0.00 C ATOM 199 C LYS A 14 4.053 3.572 -0.975 1.00 0.00 C ATOM 200 O LYS A 14 5.119 4.058 -1.350 1.00 0.00 O ATOM 201 CB LYS A 14 1.984 4.445 -2.044 1.00 0.00 C ATOM 202 CG LYS A 14 2.512 5.662 -2.817 1.00 0.00 C ATOM 203 CD LYS A 14 2.694 5.370 -4.315 1.00 0.00 C ATOM 204 CE LYS A 14 3.091 6.597 -5.148 1.00 0.00 C ATOM 205 NZ LYS A 14 4.414 7.121 -4.734 1.00 0.00 N ATOM 0 H LYS A 14 1.297 2.200 -1.359 1.00 0.00 H new ATOM 0 HA LYS A 14 3.417 3.081 -2.949 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.057 4.110 -2.510 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.737 4.756 -1.029 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.821 6.496 -2.693 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.466 5.973 -2.392 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.457 4.601 -4.434 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.764 4.961 -4.710 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.117 6.330 -6.204 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.337 7.376 -5.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.664 7.939 -5.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.375 7.413 -3.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.133 6.378 -4.849 1.00 0.00 H new ATOM 219 N VAL A 15 3.802 3.278 0.324 1.00 0.00 N ATOM 220 CA VAL A 15 4.717 3.502 1.423 1.00 0.00 C ATOM 221 C VAL A 15 5.818 2.468 1.380 1.00 0.00 C ATOM 222 O VAL A 15 6.969 2.776 1.683 1.00 0.00 O ATOM 223 CB VAL A 15 3.994 3.461 2.770 1.00 0.00 C ATOM 224 CG1 VAL A 15 4.976 3.548 3.960 1.00 0.00 C ATOM 225 CG2 VAL A 15 2.993 4.635 2.816 1.00 0.00 C ATOM 0 H VAL A 15 2.920 2.864 0.625 1.00 0.00 H new ATOM 0 HA VAL A 15 5.149 4.497 1.316 1.00 0.00 H new ATOM 0 HB VAL A 15 3.474 2.507 2.861 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.418 3.515 4.896 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.669 2.708 3.922 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.535 4.482 3.903 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.465 4.626 3.769 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.531 5.577 2.709 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.275 4.533 2.002 1.00 0.00 H new ATOM 235 N PHE A 16 5.492 1.216 0.976 1.00 0.00 N ATOM 236 CA PHE A 16 6.430 0.112 0.930 1.00 0.00 C ATOM 237 C PHE A 16 7.380 0.264 -0.233 1.00 0.00 C ATOM 238 O PHE A 16 8.530 -0.165 -0.160 1.00 0.00 O ATOM 239 CB PHE A 16 5.737 -1.269 0.771 1.00 0.00 C ATOM 240 CG PHE A 16 4.724 -1.579 1.852 1.00 0.00 C ATOM 241 CD1 PHE A 16 4.828 -1.099 3.174 1.00 0.00 C ATOM 242 CD2 PHE A 16 3.631 -2.405 1.526 1.00 0.00 C ATOM 243 CE1 PHE A 16 3.847 -1.404 4.126 1.00 0.00 C ATOM 244 CE2 PHE A 16 2.651 -2.713 2.476 1.00 0.00 C ATOM 245 CZ PHE A 16 2.756 -2.207 3.777 1.00 0.00 C ATOM 0 H PHE A 16 4.552 0.961 0.673 1.00 0.00 H new ATOM 0 HA PHE A 16 6.956 0.142 1.884 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.240 -1.305 -0.199 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.499 -2.048 0.768 1.00 0.00 H new ATOM 0 HD1 PHE A 16 5.674 -0.489 3.456 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.548 -2.807 0.527 1.00 0.00 H new ATOM 0 HE1 PHE A 16 3.933 -1.019 5.131 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.814 -3.340 2.206 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.996 -2.436 4.510 1.00 0.00 H new ATOM 255 N ASN A 17 6.905 0.895 -1.332 1.00 0.00 N ATOM 256 CA ASN A 17 7.636 1.100 -2.560 1.00 0.00 C ATOM 257 C ASN A 17 8.588 2.262 -2.385 1.00 0.00 C ATOM 258 O ASN A 17 9.665 2.281 -2.976 1.00 0.00 O ATOM 259 CB ASN A 17 6.651 1.388 -3.728 1.00 0.00 C ATOM 260 CG ASN A 17 7.303 1.308 -5.119 1.00 0.00 C ATOM 261 OD1 ASN A 17 8.443 0.860 -5.283 1.00 0.00 O ATOM 262 ND2 ASN A 17 6.520 1.750 -6.150 1.00 0.00 N ATOM 0 H ASN A 17 5.962 1.283 -1.367 1.00 0.00 H new ATOM 0 HA ASN A 17 8.202 0.200 -2.799 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.827 0.676 -3.681 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.222 2.381 -3.594 1.00 0.00 H new ATOM 0 HD21 ASN A 17 6.871 1.718 -7.107 1.00 0.00 H new ATOM 0 HD22 ASN A 17 5.585 2.111 -5.962 1.00 0.00 H new ATOM 269 N HIS A 18 8.209 3.251 -1.543 1.00 0.00 N ATOM 270 CA HIS A 18 9.016 4.411 -1.236 1.00 0.00 C ATOM 271 C HIS A 18 10.122 4.021 -0.288 1.00 0.00 C ATOM 272 O HIS A 18 11.250 4.496 -0.410 1.00 0.00 O ATOM 273 CB HIS A 18 8.163 5.534 -0.594 1.00 0.00 C ATOM 274 CG HIS A 18 8.902 6.825 -0.346 1.00 0.00 C ATOM 275 ND1 HIS A 18 9.669 7.091 0.769 1.00 0.00 N ATOM 276 CD2 HIS A 18 8.997 7.932 -1.132 1.00 0.00 C ATOM 277 CE1 HIS A 18 10.183 8.335 0.602 1.00 0.00 C ATOM 278 NE2 HIS A 18 9.804 8.885 -0.536 1.00 0.00 N ATOM 0 H HIS A 18 7.312 3.246 -1.058 1.00 0.00 H new ATOM 0 HA HIS A 18 9.437 4.788 -2.168 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.310 5.738 -1.241 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.765 5.172 0.354 1.00 0.00 H new ATOM 0 HD2 HIS A 18 8.510 8.050 -2.089 1.00 0.00 H new ATOM 0 HE1 HIS A 18 10.829 8.820 1.319 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.051 9.807 -0.896 1.00 0.00 H new ATOM 286 N GLY A 19 9.809 3.118 0.672 1.00 0.00 N ATOM 287 CA GLY A 19 10.717 2.670 1.700 1.00 0.00 C ATOM 288 C GLY A 19 11.701 1.658 1.185 1.00 0.00 C ATOM 289 O GLY A 19 12.694 1.370 1.851 1.00 0.00 O ATOM 0 H GLY A 19 8.889 2.683 0.735 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.257 3.526 2.104 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.147 2.235 2.522 1.00 0.00 H new