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 92:sc= 0.725 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 -7.242 -0.250 0.451 1.00 0.00 N ATOM 104 CA LYS A 7 -6.180 -1.236 0.111 1.00 0.00 C ATOM 105 C LYS A 7 -4.917 -0.590 -0.541 1.00 0.00 C ATOM 106 O LYS A 7 -3.802 -0.916 -0.123 1.00 0.00 O ATOM 107 CB LYS A 7 -6.746 -2.388 -0.777 1.00 0.00 C ATOM 108 CG LYS A 7 -7.970 -3.202 -0.276 1.00 0.00 C ATOM 109 CD LYS A 7 -7.776 -3.920 1.078 1.00 0.00 C ATOM 110 CE LYS A 7 -9.035 -4.633 1.611 1.00 0.00 C ATOM 111 NZ LYS A 7 -10.049 -3.693 2.130 1.00 0.00 N ATOM 0 HA LYS A 7 -5.846 -1.659 1.059 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.012 -1.957 -1.742 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.934 -3.093 -0.955 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -8.823 -2.529 -0.193 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -8.224 -3.947 -1.030 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.976 -4.653 0.975 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.447 -3.190 1.818 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -9.475 -5.230 0.812 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.748 -5.324 2.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -10.873 -4.226 2.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -9.642 -3.141 2.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -10.347 -3.049 1.370 1.00 0.00 H new ATOM 124 N MET A 8 -5.077 0.319 -1.529 1.00 0.00 N ATOM 125 CA MET A 8 -3.941 1.024 -2.181 1.00 0.00 C ATOM 126 C MET A 8 -3.208 2.104 -1.320 1.00 0.00 C ATOM 127 O MET A 8 -2.072 2.442 -1.665 1.00 0.00 O ATOM 128 CB MET A 8 -4.326 1.564 -3.572 1.00 0.00 C ATOM 129 CG MET A 8 -4.762 0.533 -4.637 1.00 0.00 C ATOM 130 SD MET A 8 -3.802 -1.004 -4.564 1.00 0.00 S ATOM 131 CE MET A 8 -2.226 -0.504 -5.290 1.00 0.00 C ATOM 0 H MET A 8 -5.990 0.586 -1.898 1.00 0.00 H new ATOM 0 HA MET A 8 -3.190 0.243 -2.300 1.00 0.00 H new ATOM 0 HB2 MET A 8 -5.138 2.280 -3.443 1.00 0.00 H new ATOM 0 HB3 MET A 8 -3.474 2.117 -3.967 1.00 0.00 H new ATOM 0 HG2 MET A 8 -5.819 0.302 -4.501 1.00 0.00 H new ATOM 0 HG3 MET A 8 -4.657 0.975 -5.628 1.00 0.00 H new ATOM 0 HE1 MET A 8 -1.546 -1.356 -5.305 1.00 0.00 H new ATOM 0 HE2 MET A 8 -2.390 -0.153 -6.309 1.00 0.00 H new ATOM 0 HE3 MET A 8 -1.790 0.299 -4.695 1.00 0.00 H new ATOM 141 N PHE A 9 -3.805 2.639 -0.225 1.00 0.00 N ATOM 142 CA PHE A 9 -3.143 3.632 0.666 1.00 0.00 C ATOM 143 C PHE A 9 -1.939 2.989 1.422 1.00 0.00 C ATOM 144 O PHE A 9 -0.812 3.456 1.253 1.00 0.00 O ATOM 145 CB PHE A 9 -4.202 4.304 1.591 1.00 0.00 C ATOM 146 CG PHE A 9 -3.652 5.436 2.483 1.00 0.00 C ATOM 147 CD1 PHE A 9 -3.478 6.725 1.967 1.00 0.00 C ATOM 148 CD2 PHE A 9 -3.276 5.171 3.806 1.00 0.00 C ATOM 149 CE1 PHE A 9 -2.935 7.733 2.762 1.00 0.00 C ATOM 150 CE2 PHE A 9 -2.730 6.179 4.597 1.00 0.00 C ATOM 151 CZ PHE A 9 -2.562 7.459 4.075 1.00 0.00 C ATOM 0 H PHE A 9 -4.752 2.398 0.066 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.706 4.434 0.071 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -5.004 4.705 0.971 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.645 3.539 2.229 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.766 6.940 0.948 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.410 4.180 4.215 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.804 8.727 2.359 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.437 5.968 5.615 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.141 8.241 4.690 1.00 0.00 H new ATOM 161 N LYS A 10 -2.180 1.924 2.212 1.00 0.00 N ATOM 162 CA LYS A 10 -1.103 1.191 2.950 1.00 0.00 C ATOM 163 C LYS A 10 -0.093 0.412 2.050 1.00 0.00 C ATOM 164 O LYS A 10 1.080 0.332 2.422 1.00 0.00 O ATOM 165 CB LYS A 10 -1.691 0.219 4.033 1.00 0.00 C ATOM 166 CG LYS A 10 -2.497 0.889 5.174 1.00 0.00 C ATOM 167 CD LYS A 10 -3.169 -0.137 6.108 1.00 0.00 C ATOM 168 CE LYS A 10 -3.961 0.527 7.249 1.00 0.00 C ATOM 169 NZ LYS A 10 -4.591 -0.478 8.124 1.00 0.00 N ATOM 0 H LYS A 10 -3.113 1.542 2.363 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.536 1.988 3.431 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.336 -0.503 3.533 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.868 -0.342 4.476 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.832 1.525 5.758 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.260 1.536 4.743 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.840 -0.768 5.525 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.406 -0.790 6.533 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.294 1.157 7.838 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.728 1.179 6.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.117 0.002 8.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.245 -1.063 7.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.856 -1.084 8.542 1.00 0.00 H new ATOM 182 N THR A 11 -0.517 -0.151 0.896 1.00 0.00 N ATOM 183 CA THR A 11 0.375 -0.871 -0.054 1.00 0.00 C ATOM 184 C THR A 11 1.460 0.082 -0.659 1.00 0.00 C ATOM 185 O THR A 11 2.657 -0.184 -0.524 1.00 0.00 O ATOM 186 CB THR A 11 -0.489 -1.623 -1.115 1.00 0.00 C ATOM 187 OG1 THR A 11 -1.400 -2.513 -0.473 1.00 0.00 O ATOM 188 CG2 THR A 11 0.318 -2.469 -2.113 1.00 0.00 C ATOM 0 H THR A 11 -1.490 -0.121 0.592 1.00 0.00 H new ATOM 0 HA THR A 11 0.947 -1.631 0.478 1.00 0.00 H new ATOM 0 HB THR A 11 -0.993 -0.829 -1.666 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.249 -2.052 -0.312 1.00 0.00 H new ATOM 0 HG21 THR A 11 -0.363 -2.955 -2.812 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.005 -1.826 -2.663 1.00 0.00 H new ATOM 0 HG23 THR A 11 0.885 -3.227 -1.572 1.00 0.00 H new ATOM 196 N ASN A 12 1.019 1.187 -1.288 1.00 0.00 N ATOM 197 CA ASN A 12 1.900 2.223 -1.878 1.00 0.00 C ATOM 198 C ASN A 12 2.735 3.049 -0.840 1.00 0.00 C ATOM 199 O ASN A 12 3.895 3.348 -1.131 1.00 0.00 O ATOM 200 CB ASN A 12 1.011 3.126 -2.789 1.00 0.00 C ATOM 201 CG ASN A 12 1.796 4.016 -3.775 1.00 0.00 C ATOM 202 OD1 ASN A 12 2.272 3.552 -4.811 1.00 0.00 O ATOM 203 ND2 ASN A 12 1.949 5.299 -3.480 1.00 0.00 N ATOM 0 H ASN A 12 0.027 1.392 -1.405 1.00 0.00 H new ATOM 0 HA ASN A 12 2.674 1.725 -2.462 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.332 2.490 -3.356 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.395 3.764 -2.155 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.464 5.910 -4.114 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.551 5.675 -2.619 1.00 0.00 H new ATOM 210 N GLU A 13 2.175 3.412 0.340 1.00 0.00 N ATOM 211 CA GLU A 13 2.896 4.159 1.403 1.00 0.00 C ATOM 212 C GLU A 13 4.063 3.354 2.053 1.00 0.00 C ATOM 213 O GLU A 13 5.198 3.836 2.057 1.00 0.00 O ATOM 214 CB GLU A 13 1.851 4.706 2.416 1.00 0.00 C ATOM 215 CG GLU A 13 2.391 5.709 3.457 1.00 0.00 C ATOM 216 CD GLU A 13 1.275 6.283 4.337 1.00 0.00 C ATOM 217 OE1 GLU A 13 0.855 5.724 5.350 1.00 0.00 O ATOM 218 OE2 GLU A 13 0.804 7.481 3.863 1.00 0.00 O ATOM 0 H GLU A 13 1.208 3.195 0.583 1.00 0.00 H new ATOM 0 HA GLU A 13 3.415 5.006 0.955 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.048 5.187 1.858 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.410 3.862 2.946 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.131 5.214 4.087 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.903 6.523 2.944 1.00 0.00 H new ATOM 226 N ASN A 14 3.781 2.139 2.561 1.00 0.00 N ATOM 227 CA ASN A 14 4.794 1.233 3.172 1.00 0.00 C ATOM 228 C ASN A 14 5.974 0.794 2.238 1.00 0.00 C ATOM 229 O ASN A 14 7.113 0.697 2.702 1.00 0.00 O ATOM 230 CB ASN A 14 4.055 0.023 3.811 1.00 0.00 C ATOM 231 CG ASN A 14 4.887 -0.797 4.820 1.00 0.00 C ATOM 232 OD1 ASN A 14 5.081 -0.389 5.965 1.00 0.00 O ATOM 233 ND2 ASN A 14 5.388 -1.959 4.428 1.00 0.00 N ATOM 0 H ASN A 14 2.839 1.748 2.563 1.00 0.00 H new ATOM 0 HA ASN A 14 5.311 1.812 3.937 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.160 0.389 4.315 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.723 -0.642 3.014 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.939 -2.522 5.077 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.223 -2.291 3.478 1.00 0.00 H new