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 91:sc= 0.69 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 -6.814 -0.579 0.375 1.00 0.00 N ATOM 104 CA LYS A 7 -5.677 -1.538 0.291 1.00 0.00 C ATOM 105 C LYS A 7 -4.363 -0.903 -0.267 1.00 0.00 C ATOM 106 O LYS A 7 -3.300 -1.126 0.320 1.00 0.00 O ATOM 107 CB LYS A 7 -6.071 -2.807 -0.526 1.00 0.00 C ATOM 108 CG LYS A 7 -7.306 -3.638 -0.091 1.00 0.00 C ATOM 109 CD LYS A 7 -7.248 -4.189 1.349 1.00 0.00 C ATOM 110 CE LYS A 7 -8.500 -5.008 1.713 1.00 0.00 C ATOM 111 NZ LYS A 7 -8.424 -5.537 3.086 1.00 0.00 N ATOM 0 HA LYS A 7 -5.459 -1.833 1.318 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.233 -2.495 -1.558 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.210 -3.476 -0.527 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -8.196 -3.017 -0.191 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.423 -4.475 -0.780 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.362 -4.815 1.461 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.143 -3.360 2.049 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -9.387 -4.382 1.613 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.612 -5.834 1.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -9.284 -6.083 3.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.592 -6.154 3.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.342 -4.748 3.758 1.00 0.00 H new ATOM 124 N MET A 8 -4.429 -0.115 -1.362 1.00 0.00 N ATOM 125 CA MET A 8 -3.249 0.575 -1.947 1.00 0.00 C ATOM 126 C MET A 8 -2.655 1.762 -1.120 1.00 0.00 C ATOM 127 O MET A 8 -1.503 2.126 -1.380 1.00 0.00 O ATOM 128 CB MET A 8 -3.492 0.965 -3.418 1.00 0.00 C ATOM 129 CG MET A 8 -3.764 -0.179 -4.420 1.00 0.00 C ATOM 130 SD MET A 8 -2.757 -1.652 -4.097 1.00 0.00 S ATOM 131 CE MET A 8 -1.130 -1.139 -4.689 1.00 0.00 C ATOM 0 H MET A 8 -5.297 0.063 -1.867 1.00 0.00 H new ATOM 0 HA MET A 8 -2.463 -0.179 -1.903 1.00 0.00 H new ATOM 0 HB2 MET A 8 -4.340 1.649 -3.450 1.00 0.00 H new ATOM 0 HB3 MET A 8 -2.621 1.520 -3.768 1.00 0.00 H new ATOM 0 HG2 MET A 8 -4.819 -0.450 -4.378 1.00 0.00 H new ATOM 0 HG3 MET A 8 -3.566 0.176 -5.432 1.00 0.00 H new ATOM 0 HE1 MET A 8 -0.418 -1.953 -4.548 1.00 0.00 H new ATOM 0 HE2 MET A 8 -1.190 -0.889 -5.748 1.00 0.00 H new ATOM 0 HE3 MET A 8 -0.798 -0.265 -4.128 1.00 0.00 H new ATOM 141 N PHE A 9 -3.384 2.358 -0.145 1.00 0.00 N ATOM 142 CA PHE A 9 -2.860 3.458 0.713 1.00 0.00 C ATOM 143 C PHE A 9 -1.709 2.946 1.635 1.00 0.00 C ATOM 144 O PHE A 9 -0.587 3.441 1.517 1.00 0.00 O ATOM 145 CB PHE A 9 -4.034 4.149 1.469 1.00 0.00 C ATOM 146 CG PHE A 9 -3.631 5.393 2.287 1.00 0.00 C ATOM 147 CD1 PHE A 9 -3.516 6.642 1.667 1.00 0.00 C ATOM 148 CD2 PHE A 9 -3.334 5.275 3.651 1.00 0.00 C ATOM 149 CE1 PHE A 9 -3.109 7.755 2.400 1.00 0.00 C ATOM 150 CE2 PHE A 9 -2.923 6.388 4.380 1.00 0.00 C ATOM 151 CZ PHE A 9 -2.813 7.628 3.755 1.00 0.00 C ATOM 0 H PHE A 9 -4.346 2.095 0.071 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.404 4.230 0.093 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.795 4.439 0.744 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.493 3.423 2.140 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.744 6.744 0.616 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.424 4.316 4.140 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.023 8.717 1.917 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.690 6.290 5.430 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.498 8.492 4.322 1.00 0.00 H new ATOM 161 N LYS A 10 -1.986 1.956 2.507 1.00 0.00 N ATOM 162 CA LYS A 10 -0.957 1.348 3.410 1.00 0.00 C ATOM 163 C LYS A 10 0.160 0.530 2.690 1.00 0.00 C ATOM 164 O LYS A 10 1.296 0.539 3.174 1.00 0.00 O ATOM 165 CB LYS A 10 -1.611 0.463 4.530 1.00 0.00 C ATOM 166 CG LYS A 10 -2.539 1.208 5.522 1.00 0.00 C ATOM 167 CD LYS A 10 -3.257 0.253 6.496 1.00 0.00 C ATOM 168 CE LYS A 10 -4.161 0.994 7.498 1.00 0.00 C ATOM 169 NZ LYS A 10 -4.829 0.057 8.419 1.00 0.00 N ATOM 0 H LYS A 10 -2.916 1.551 2.614 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.465 2.213 3.855 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.185 -0.330 4.051 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.815 -0.018 5.098 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.952 1.928 6.092 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.282 1.775 4.962 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.858 -0.456 5.926 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.514 -0.327 7.043 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.565 1.705 8.070 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.911 1.570 6.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.430 0.589 9.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.417 -0.606 7.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.112 -0.474 8.954 1.00 0.00 H new ATOM 182 N THR A 11 -0.134 -0.162 1.565 1.00 0.00 N ATOM 183 CA THR A 11 0.867 -0.932 0.776 1.00 0.00 C ATOM 184 C THR A 11 1.973 0.001 0.180 1.00 0.00 C ATOM 185 O THR A 11 3.158 -0.208 0.442 1.00 0.00 O ATOM 186 CB THR A 11 0.137 -1.821 -0.279 1.00 0.00 C ATOM 187 OG1 THR A 11 -0.820 -2.666 0.357 1.00 0.00 O ATOM 188 CG2 THR A 11 1.067 -2.740 -1.085 1.00 0.00 C ATOM 0 H THR A 11 -1.075 -0.205 1.174 1.00 0.00 H new ATOM 0 HA THR A 11 1.408 -1.611 1.434 1.00 0.00 H new ATOM 0 HB THR A 11 -0.324 -1.109 -0.963 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.689 -2.213 0.385 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.478 -3.322 -1.794 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.795 -2.136 -1.627 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.589 -3.415 -0.407 1.00 0.00 H new ATOM 196 N ASN A 12 1.563 1.029 -0.586 1.00 0.00 N ATOM 197 CA ASN A 12 2.469 2.035 -1.189 1.00 0.00 C ATOM 198 C ASN A 12 3.177 2.974 -0.149 1.00 0.00 C ATOM 199 O ASN A 12 4.352 3.290 -0.343 1.00 0.00 O ATOM 200 CB ASN A 12 1.654 2.819 -2.264 1.00 0.00 C ATOM 201 CG ASN A 12 2.515 3.646 -3.241 1.00 0.00 C ATOM 202 OD1 ASN A 12 2.888 4.784 -2.958 1.00 0.00 O ATOM 203 ND2 ASN A 12 2.847 3.097 -4.400 1.00 0.00 N ATOM 0 H ASN A 12 0.581 1.190 -0.809 1.00 0.00 H new ATOM 0 HA ASN A 12 3.307 1.517 -1.656 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.056 2.110 -2.837 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.958 3.488 -1.758 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.417 3.618 -5.067 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.533 2.153 -4.626 1.00 0.00 H new ATOM 210 N GLU A 13 2.492 3.416 0.932 1.00 0.00 N ATOM 211 CA GLU A 13 3.084 4.271 1.995 1.00 0.00 C ATOM 212 C GLU A 13 4.220 3.600 2.835 1.00 0.00 C ATOM 213 O GLU A 13 5.213 4.264 3.140 1.00 0.00 O ATOM 214 CB GLU A 13 1.921 4.826 2.864 1.00 0.00 C ATOM 215 CG GLU A 13 2.297 5.936 3.870 1.00 0.00 C ATOM 216 CD GLU A 13 1.072 6.513 4.587 1.00 0.00 C ATOM 217 OE1 GLU A 13 0.531 7.568 4.259 1.00 0.00 O ATOM 218 OE2 GLU A 13 0.656 5.722 5.628 1.00 0.00 O ATOM 0 H GLU A 13 1.511 3.191 1.094 1.00 0.00 H new ATOM 0 HA GLU A 13 3.616 5.090 1.512 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.149 5.213 2.198 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.479 3.997 3.417 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.991 5.534 4.608 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.818 6.737 3.345 1.00 0.00 H new ATOM 226 N ASN A 14 4.065 2.315 3.204 1.00 0.00 N ATOM 227 CA ASN A 14 5.058 1.548 3.988 1.00 0.00 C ATOM 228 C ASN A 14 6.172 0.897 3.109 1.00 0.00 C ATOM 229 O ASN A 14 7.347 1.247 3.249 1.00 0.00 O ATOM 230 CB ASN A 14 4.294 0.546 4.905 1.00 0.00 C ATOM 231 CG ASN A 14 5.161 -0.156 5.970 1.00 0.00 C ATOM 232 OD1 ASN A 14 5.528 0.434 6.986 1.00 0.00 O ATOM 233 ND2 ASN A 14 5.505 -1.419 5.764 1.00 0.00 N ATOM 0 H ASN A 14 3.236 1.771 2.964 1.00 0.00 H new ATOM 0 HA ASN A 14 5.622 2.230 4.624 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.488 1.080 5.409 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.829 -0.215 4.278 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.078 -1.910 6.450 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.196 -1.900 4.919 1.00 0.00 H new