USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 68 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 90:sc= 0.809 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 103 N LYS A 7 -6.683 -1.655 1.541 1.00 0.00 N ATOM 104 CA LYS A 7 -5.450 -2.423 1.878 1.00 0.00 C ATOM 105 C LYS A 7 -4.237 -2.132 0.934 1.00 0.00 C ATOM 106 O LYS A 7 -3.112 -2.059 1.434 1.00 0.00 O ATOM 107 CB LYS A 7 -5.725 -3.942 2.054 1.00 0.00 C ATOM 108 CG LYS A 7 -6.189 -4.739 0.809 1.00 0.00 C ATOM 109 CD LYS A 7 -6.386 -6.251 1.047 1.00 0.00 C ATOM 110 CE LYS A 7 -5.075 -7.048 1.202 1.00 0.00 C ATOM 111 NZ LYS A 7 -5.336 -8.489 1.364 1.00 0.00 N ATOM 0 HA LYS A 7 -5.139 -2.047 2.853 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.813 -4.407 2.429 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.483 -4.058 2.828 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.128 -4.316 0.453 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.456 -4.603 0.014 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.989 -6.390 1.944 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.953 -6.667 0.214 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.445 -6.887 0.327 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.523 -6.678 2.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.434 -8.996 1.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.917 -8.643 2.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.842 -8.846 0.528 1.00 0.00 H new ATOM 124 N MET A 8 -4.445 -1.944 -0.390 1.00 0.00 N ATOM 125 CA MET A 8 -3.357 -1.620 -1.351 1.00 0.00 C ATOM 126 C MET A 8 -2.727 -0.194 -1.233 1.00 0.00 C ATOM 127 O MET A 8 -1.599 -0.019 -1.704 1.00 0.00 O ATOM 128 CB MET A 8 -3.752 -1.965 -2.801 1.00 0.00 C ATOM 129 CG MET A 8 -4.129 -3.431 -3.107 1.00 0.00 C ATOM 130 SD MET A 8 -3.097 -4.603 -2.194 1.00 0.00 S ATOM 131 CE MET A 8 -3.844 -6.167 -2.691 1.00 0.00 C ATOM 0 H MET A 8 -5.366 -2.011 -0.824 1.00 0.00 H new ATOM 0 HA MET A 8 -2.542 -2.276 -1.046 1.00 0.00 H new ATOM 0 HB2 MET A 8 -4.597 -1.335 -3.078 1.00 0.00 H new ATOM 0 HB3 MET A 8 -2.922 -1.688 -3.451 1.00 0.00 H new ATOM 0 HG2 MET A 8 -5.176 -3.596 -2.853 1.00 0.00 H new ATOM 0 HG3 MET A 8 -4.027 -3.615 -4.176 1.00 0.00 H new ATOM 0 HE1 MET A 8 -3.317 -6.991 -2.210 1.00 0.00 H new ATOM 0 HE2 MET A 8 -4.892 -6.181 -2.391 1.00 0.00 H new ATOM 0 HE3 MET A 8 -3.775 -6.275 -3.773 1.00 0.00 H new ATOM 141 N PHE A 9 -3.404 0.810 -0.626 1.00 0.00 N ATOM 142 CA PHE A 9 -2.843 2.178 -0.432 1.00 0.00 C ATOM 143 C PHE A 9 -1.678 2.161 0.609 1.00 0.00 C ATOM 144 O PHE A 9 -0.567 2.580 0.276 1.00 0.00 O ATOM 145 CB PHE A 9 -3.999 3.164 -0.094 1.00 0.00 C ATOM 146 CG PHE A 9 -3.593 4.647 0.006 1.00 0.00 C ATOM 147 CD1 PHE A 9 -3.461 5.425 -1.150 1.00 0.00 C ATOM 148 CD2 PHE A 9 -3.344 5.228 1.256 1.00 0.00 C ATOM 149 CE1 PHE A 9 -3.084 6.763 -1.057 1.00 0.00 C ATOM 150 CE2 PHE A 9 -2.966 6.565 1.345 1.00 0.00 C ATOM 151 CZ PHE A 9 -2.837 7.332 0.190 1.00 0.00 C ATOM 0 H PHE A 9 -4.349 0.700 -0.258 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.386 2.539 -1.354 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.772 3.067 -0.857 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.446 2.862 0.853 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.652 4.986 -2.118 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.446 4.637 2.154 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.983 7.359 -1.952 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.773 7.008 2.311 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.545 8.369 0.261 1.00 0.00 H new ATOM 161 N LYS A 10 -1.938 1.662 1.835 1.00 0.00 N ATOM 162 CA LYS A 10 -0.903 1.541 2.910 1.00 0.00 C ATOM 163 C LYS A 10 0.203 0.472 2.642 1.00 0.00 C ATOM 164 O LYS A 10 1.349 0.705 3.040 1.00 0.00 O ATOM 165 CB LYS A 10 -1.545 1.285 4.319 1.00 0.00 C ATOM 166 CG LYS A 10 -2.466 2.410 4.853 1.00 0.00 C ATOM 167 CD LYS A 10 -3.185 2.020 6.159 1.00 0.00 C ATOM 168 CE LYS A 10 -4.091 3.142 6.698 1.00 0.00 C ATOM 169 NZ LYS A 10 -4.768 2.738 7.943 1.00 0.00 N ATOM 0 H LYS A 10 -2.861 1.331 2.117 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.407 2.512 2.900 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.121 0.361 4.273 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.743 1.125 5.039 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.873 3.309 5.024 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.208 2.657 4.094 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.785 1.126 5.986 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.443 1.764 6.915 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.495 4.036 6.880 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.836 3.403 5.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.370 3.516 8.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.355 1.899 7.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.057 2.513 8.668 1.00 0.00 H new ATOM 182 N THR A 11 -0.109 -0.673 1.990 1.00 0.00 N ATOM 183 CA THR A 11 0.884 -1.727 1.644 1.00 0.00 C ATOM 184 C THR A 11 1.960 -1.199 0.639 1.00 0.00 C ATOM 185 O THR A 11 3.156 -1.285 0.924 1.00 0.00 O ATOM 186 CB THR A 11 0.144 -3.021 1.180 1.00 0.00 C ATOM 187 OG1 THR A 11 -0.743 -3.472 2.201 1.00 0.00 O ATOM 188 CG2 THR A 11 1.069 -4.204 0.853 1.00 0.00 C ATOM 0 H THR A 11 -1.057 -0.896 1.687 1.00 0.00 H new ATOM 0 HA THR A 11 1.453 -1.999 2.533 1.00 0.00 H new ATOM 0 HB THR A 11 -0.374 -2.728 0.267 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.624 -3.062 2.073 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.470 -5.059 0.540 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.749 -3.923 0.048 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.646 -4.470 1.739 1.00 0.00 H new ATOM 196 N ASN A 12 1.515 -0.642 -0.505 1.00 0.00 N ATOM 197 CA ASN A 12 2.393 -0.046 -1.542 1.00 0.00 C ATOM 198 C ASN A 12 3.199 1.209 -1.057 1.00 0.00 C ATOM 199 O ASN A 12 4.381 1.316 -1.399 1.00 0.00 O ATOM 200 CB ASN A 12 1.511 0.246 -2.795 1.00 0.00 C ATOM 201 CG ASN A 12 2.303 0.528 -4.087 1.00 0.00 C ATOM 202 OD1 ASN A 12 2.845 -0.381 -4.715 1.00 0.00 O ATOM 203 ND2 ASN A 12 2.386 1.781 -4.509 1.00 0.00 N ATOM 0 H ASN A 12 0.524 -0.591 -0.741 1.00 0.00 H new ATOM 0 HA ASN A 12 3.178 -0.760 -1.792 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.853 -0.606 -2.966 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.873 1.103 -2.582 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.902 1.999 -5.361 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.933 2.528 -3.982 1.00 0.00 H new ATOM 210 N GLU A 13 2.587 2.134 -0.274 1.00 0.00 N ATOM 211 CA GLU A 13 3.270 3.334 0.276 1.00 0.00 C ATOM 212 C GLU A 13 4.444 2.985 1.240 1.00 0.00 C ATOM 213 O GLU A 13 5.567 3.433 1.005 1.00 0.00 O ATOM 214 CB GLU A 13 2.208 4.292 0.892 1.00 0.00 C ATOM 215 CG GLU A 13 2.712 5.666 1.391 1.00 0.00 C ATOM 216 CD GLU A 13 3.276 6.578 0.294 1.00 0.00 C ATOM 217 OE1 GLU A 13 2.576 7.315 -0.400 1.00 0.00 O ATOM 218 OE2 GLU A 13 4.639 6.472 0.181 1.00 0.00 O ATOM 0 H GLU A 13 1.605 2.069 -0.006 1.00 0.00 H new ATOM 0 HA GLU A 13 3.762 3.862 -0.541 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.434 4.466 0.145 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.734 3.780 1.729 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.889 6.182 1.886 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.485 5.503 2.142 1.00 0.00 H new ATOM 226 N ASN A 14 4.178 2.175 2.283 1.00 0.00 N ATOM 227 CA ASN A 14 5.202 1.713 3.262 1.00 0.00 C ATOM 228 C ASN A 14 6.393 0.916 2.630 1.00 0.00 C ATOM 229 O ASN A 14 7.550 1.191 2.959 1.00 0.00 O ATOM 230 CB ASN A 14 4.480 0.939 4.402 1.00 0.00 C ATOM 231 CG ASN A 14 5.338 0.679 5.658 1.00 0.00 C ATOM 232 OD1 ASN A 14 5.592 1.581 6.456 1.00 0.00 O ATOM 233 ND2 ASN A 14 5.799 -0.547 5.858 1.00 0.00 N ATOM 0 H ASN A 14 3.243 1.816 2.478 1.00 0.00 H new ATOM 0 HA ASN A 14 5.696 2.592 3.676 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.593 1.500 4.696 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.137 -0.018 4.010 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.370 -0.750 6.679 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.583 -1.288 5.191 1.00 0.00 H new