USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=2 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 92:sc= 0.741 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN :FLIP amide:sc= 0.735 F(o=0,f=0.73) USER MOD ----------------------------------------------------------------- ATOM 103 N LYS A 7 -5.571 -2.995 -1.403 1.00 0.00 N ATOM 104 CA LYS A 7 -4.690 -2.241 -2.338 1.00 0.00 C ATOM 105 C LYS A 7 -3.639 -1.337 -1.619 1.00 0.00 C ATOM 106 O LYS A 7 -2.469 -1.358 -2.010 1.00 0.00 O ATOM 107 CB LYS A 7 -5.529 -1.410 -3.356 1.00 0.00 C ATOM 108 CG LYS A 7 -6.585 -2.129 -4.236 1.00 0.00 C ATOM 109 CD LYS A 7 -6.030 -3.269 -5.116 1.00 0.00 C ATOM 110 CE LYS A 7 -7.105 -3.897 -6.020 1.00 0.00 C ATOM 111 NZ LYS A 7 -6.548 -4.979 -6.850 1.00 0.00 N ATOM 0 HA LYS A 7 -4.121 -2.996 -2.880 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.045 -0.631 -2.796 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.830 -0.910 -4.026 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.361 -2.535 -3.588 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.062 -1.391 -4.881 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.220 -2.883 -5.735 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.602 -4.041 -4.476 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.915 -4.289 -5.405 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.535 -3.129 -6.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.299 -5.380 -7.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.792 -4.599 -7.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.160 -5.723 -6.236 1.00 0.00 H new ATOM 124 N MET A 8 -4.035 -0.573 -0.577 1.00 0.00 N ATOM 125 CA MET A 8 -3.112 0.289 0.207 1.00 0.00 C ATOM 126 C MET A 8 -2.088 -0.439 1.139 1.00 0.00 C ATOM 127 O MET A 8 -1.105 0.198 1.529 1.00 0.00 O ATOM 128 CB MET A 8 -3.879 1.396 0.957 1.00 0.00 C ATOM 129 CG MET A 8 -4.691 2.400 0.107 1.00 0.00 C ATOM 130 SD MET A 8 -3.865 2.835 -1.448 1.00 0.00 S ATOM 131 CE MET A 8 -2.556 3.947 -0.888 1.00 0.00 C ATOM 0 H MET A 8 -5.001 -0.534 -0.253 1.00 0.00 H new ATOM 0 HA MET A 8 -2.475 0.738 -0.555 1.00 0.00 H new ATOM 0 HB2 MET A 8 -4.563 0.917 1.657 1.00 0.00 H new ATOM 0 HB3 MET A 8 -3.160 1.961 1.550 1.00 0.00 H new ATOM 0 HG2 MET A 8 -5.670 1.974 -0.114 1.00 0.00 H new ATOM 0 HG3 MET A 8 -4.862 3.306 0.688 1.00 0.00 H new ATOM 0 HE1 MET A 8 -1.975 4.286 -1.746 1.00 0.00 H new ATOM 0 HE2 MET A 8 -2.999 4.808 -0.387 1.00 0.00 H new ATOM 0 HE3 MET A 8 -1.903 3.419 -0.193 1.00 0.00 H new ATOM 141 N PHE A 9 -2.277 -1.733 1.492 1.00 0.00 N ATOM 142 CA PHE A 9 -1.322 -2.509 2.334 1.00 0.00 C ATOM 143 C PHE A 9 0.046 -2.719 1.607 1.00 0.00 C ATOM 144 O PHE A 9 1.079 -2.291 2.127 1.00 0.00 O ATOM 145 CB PHE A 9 -2.019 -3.820 2.805 1.00 0.00 C ATOM 146 CG PHE A 9 -1.213 -4.674 3.802 1.00 0.00 C ATOM 147 CD1 PHE A 9 -1.205 -4.354 5.165 1.00 0.00 C ATOM 148 CD2 PHE A 9 -0.472 -5.774 3.352 1.00 0.00 C ATOM 149 CE1 PHE A 9 -0.467 -5.123 6.063 1.00 0.00 C ATOM 150 CE2 PHE A 9 0.266 -6.539 4.251 1.00 0.00 C ATOM 151 CZ PHE A 9 0.268 -6.214 5.605 1.00 0.00 C ATOM 0 H PHE A 9 -3.094 -2.272 1.204 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.060 -1.947 3.231 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.973 -3.560 3.263 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.242 -4.428 1.928 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.773 -3.508 5.522 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.473 -6.030 2.303 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.465 -4.873 7.114 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.837 -7.385 3.898 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.840 -6.809 6.301 1.00 0.00 H new ATOM 161 N LYS A 10 0.029 -3.350 0.416 1.00 0.00 N ATOM 162 CA LYS A 10 1.258 -3.574 -0.410 1.00 0.00 C ATOM 163 C LYS A 10 1.846 -2.284 -1.064 1.00 0.00 C ATOM 164 O LYS A 10 3.070 -2.194 -1.184 1.00 0.00 O ATOM 165 CB LYS A 10 1.037 -4.665 -1.518 1.00 0.00 C ATOM 166 CG LYS A 10 0.715 -6.089 -1.002 1.00 0.00 C ATOM 167 CD LYS A 10 0.335 -7.062 -2.139 1.00 0.00 C ATOM 168 CE LYS A 10 -0.007 -8.495 -1.683 1.00 0.00 C ATOM 169 NZ LYS A 10 1.169 -9.256 -1.215 1.00 0.00 N ATOM 0 H LYS A 10 -0.822 -3.720 -0.007 1.00 0.00 H new ATOM 0 HA LYS A 10 1.994 -3.928 0.311 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.222 -4.340 -2.165 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.934 -4.716 -2.136 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.580 -6.482 -0.467 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.105 -6.035 -0.286 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.521 -6.653 -2.676 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.162 -7.110 -2.848 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.743 -8.447 -0.880 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.472 -9.031 -2.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.872 -10.209 -0.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.863 -9.330 -1.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.601 -8.765 -0.406 1.00 0.00 H new ATOM 182 N THR A 11 1.014 -1.299 -1.478 1.00 0.00 N ATOM 183 CA THR A 11 1.477 -0.012 -2.067 1.00 0.00 C ATOM 184 C THR A 11 2.347 0.817 -1.065 1.00 0.00 C ATOM 185 O THR A 11 3.476 1.186 -1.394 1.00 0.00 O ATOM 186 CB THR A 11 0.259 0.769 -2.651 1.00 0.00 C ATOM 187 OG1 THR A 11 -0.441 -0.035 -3.598 1.00 0.00 O ATOM 188 CG2 THR A 11 0.626 2.074 -3.375 1.00 0.00 C ATOM 0 H THR A 11 -0.001 -1.371 -1.414 1.00 0.00 H new ATOM 0 HA THR A 11 2.150 -0.221 -2.899 1.00 0.00 H new ATOM 0 HB THR A 11 -0.347 1.016 -1.779 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.156 -0.528 -3.144 1.00 0.00 H new ATOM 0 HG21 THR A 11 -0.281 2.550 -3.748 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.129 2.746 -2.680 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.290 1.852 -4.211 1.00 0.00 H new ATOM 196 N ASN A 12 1.818 1.071 0.147 1.00 0.00 N ATOM 197 CA ASN A 12 2.519 1.797 1.232 1.00 0.00 C ATOM 198 C ASN A 12 3.772 1.054 1.806 1.00 0.00 C ATOM 199 O ASN A 12 4.776 1.721 2.072 1.00 0.00 O ATOM 200 CB ASN A 12 1.464 2.143 2.329 1.00 0.00 C ATOM 201 CG ASN A 12 1.921 3.205 3.349 1.00 0.00 C ATOM 202 OD1 ASN A 12 1.954 4.400 3.055 1.00 0.00 O ATOM 203 ND2 ASN A 12 2.280 2.798 4.557 1.00 0.00 N ATOM 0 H ASN A 12 0.877 0.775 0.407 1.00 0.00 H new ATOM 0 HA ASN A 12 2.947 2.710 0.818 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.555 2.495 1.841 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.205 1.230 2.866 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.587 3.477 5.253 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.249 1.806 4.791 1.00 0.00 H new ATOM 210 N GLU A 13 3.728 -0.287 1.995 1.00 0.00 N ATOM 211 CA GLU A 13 4.877 -1.086 2.491 1.00 0.00 C ATOM 212 C GLU A 13 6.087 -1.123 1.508 1.00 0.00 C ATOM 213 O GLU A 13 7.200 -0.764 1.903 1.00 0.00 O ATOM 214 CB GLU A 13 4.364 -2.496 2.913 1.00 0.00 C ATOM 215 CG GLU A 13 5.391 -3.452 3.565 1.00 0.00 C ATOM 216 CD GLU A 13 5.996 -2.947 4.880 1.00 0.00 C ATOM 217 OE1 GLU A 13 7.085 -2.378 4.949 1.00 0.00 O ATOM 218 OE2 GLU A 13 5.184 -3.200 5.956 1.00 0.00 O ATOM 0 H GLU A 13 2.895 -0.846 1.808 1.00 0.00 H new ATOM 0 HA GLU A 13 5.291 -0.592 3.370 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.537 -2.361 3.610 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.958 -2.987 2.029 1.00 0.00 H new ATOM 0 HG2 GLU A 13 4.907 -4.411 3.749 1.00 0.00 H new ATOM 0 HG3 GLU A 13 6.199 -3.633 2.856 1.00 0.00 H new ATOM 226 N ASN A 14 5.853 -1.540 0.250 1.00 0.00 N ATOM 227 CA ASN A 14 6.901 -1.632 -0.803 1.00 0.00 C ATOM 228 C ASN A 14 7.551 -0.279 -1.215 1.00 0.00 C ATOM 229 O ASN A 14 8.781 -0.194 -1.274 1.00 0.00 O ATOM 230 CB ASN A 14 6.393 -2.422 -2.044 1.00 0.00 C ATOM 231 CG ASN A 14 6.132 -3.927 -1.810 1.00 0.00 C ATOM 232 OD1 ASN A 14 7.166 -4.754 -1.870 1.00 0.00 O flip ATOM 233 ND2 ASN A 14 5.003 -4.354 -1.573 1.00 0.00 N flip ATOM 0 H ASN A 14 4.929 -1.826 -0.074 1.00 0.00 H new ATOM 0 HA ASN A 14 7.711 -2.191 -0.334 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.470 -1.961 -2.394 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.125 -2.318 -2.845 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.213 -3.710 -1.529 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.857 -5.352 -1.421 1.00 0.00 H new