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 93:sc= 0.782 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 -7.216 -1.122 -0.351 1.00 0.00 N ATOM 104 CA LYS A 7 -6.100 -1.846 -1.022 1.00 0.00 C ATOM 105 C LYS A 7 -4.816 -0.990 -1.266 1.00 0.00 C ATOM 106 O LYS A 7 -3.717 -1.499 -1.031 1.00 0.00 O ATOM 107 CB LYS A 7 -6.575 -2.587 -2.304 1.00 0.00 C ATOM 108 CG LYS A 7 -7.302 -1.754 -3.386 1.00 0.00 C ATOM 109 CD LYS A 7 -7.617 -2.565 -4.661 1.00 0.00 C ATOM 110 CE LYS A 7 -8.452 -1.810 -5.714 1.00 0.00 C ATOM 111 NZ LYS A 7 -9.869 -1.657 -5.327 1.00 0.00 N ATOM 0 HA LYS A 7 -5.784 -2.602 -0.303 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.703 -3.050 -2.766 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.241 -3.394 -1.998 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -8.231 -1.363 -2.972 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.685 -0.896 -3.651 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.678 -2.878 -5.118 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -8.150 -3.472 -4.376 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.017 -0.824 -5.875 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.396 -2.342 -6.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -10.379 -1.142 -6.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -10.297 -2.596 -5.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -9.930 -1.125 -4.436 1.00 0.00 H new ATOM 124 N MET A 8 -4.933 0.280 -1.710 1.00 0.00 N ATOM 125 CA MET A 8 -3.767 1.166 -1.971 1.00 0.00 C ATOM 126 C MET A 8 -3.025 1.740 -0.719 1.00 0.00 C ATOM 127 O MET A 8 -1.867 2.140 -0.868 1.00 0.00 O ATOM 128 CB MET A 8 -4.099 2.269 -2.997 1.00 0.00 C ATOM 129 CG MET A 8 -4.603 1.823 -4.387 1.00 0.00 C ATOM 130 SD MET A 8 -3.750 0.339 -4.972 1.00 0.00 S ATOM 131 CE MET A 8 -4.625 0.034 -6.519 1.00 0.00 C ATOM 0 H MET A 8 -5.832 0.723 -1.898 1.00 0.00 H new ATOM 0 HA MET A 8 -3.034 0.486 -2.405 1.00 0.00 H new ATOM 0 HB2 MET A 8 -4.855 2.920 -2.558 1.00 0.00 H new ATOM 0 HB3 MET A 8 -3.204 2.874 -3.142 1.00 0.00 H new ATOM 0 HG2 MET A 8 -5.675 1.630 -4.339 1.00 0.00 H new ATOM 0 HG3 MET A 8 -4.456 2.632 -5.103 1.00 0.00 H new ATOM 0 HE1 MET A 8 -4.213 -0.853 -7.001 1.00 0.00 H new ATOM 0 HE2 MET A 8 -5.684 -0.124 -6.313 1.00 0.00 H new ATOM 0 HE3 MET A 8 -4.508 0.894 -7.179 1.00 0.00 H new ATOM 141 N PHE A 9 -3.640 1.785 0.487 1.00 0.00 N ATOM 142 CA PHE A 9 -2.976 2.271 1.731 1.00 0.00 C ATOM 143 C PHE A 9 -1.819 1.320 2.174 1.00 0.00 C ATOM 144 O PHE A 9 -0.679 1.775 2.296 1.00 0.00 O ATOM 145 CB PHE A 9 -4.061 2.520 2.822 1.00 0.00 C ATOM 146 CG PHE A 9 -3.545 3.092 4.157 1.00 0.00 C ATOM 147 CD1 PHE A 9 -3.306 4.464 4.296 1.00 0.00 C ATOM 148 CD2 PHE A 9 -3.294 2.239 5.239 1.00 0.00 C ATOM 149 CE1 PHE A 9 -2.821 4.973 5.499 1.00 0.00 C ATOM 150 CE2 PHE A 9 -2.806 2.750 6.439 1.00 0.00 C ATOM 151 CZ PHE A 9 -2.571 4.117 6.568 1.00 0.00 C ATOM 0 H PHE A 9 -4.605 1.488 0.630 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.483 3.225 1.547 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.806 3.205 2.418 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.570 1.578 3.024 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.498 5.130 3.468 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.480 1.180 5.142 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.639 6.033 5.602 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.610 2.087 7.269 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.194 4.514 7.499 1.00 0.00 H new ATOM 161 N LYS A 10 -2.119 0.024 2.389 1.00 0.00 N ATOM 162 CA LYS A 10 -1.091 -0.996 2.771 1.00 0.00 C ATOM 163 C LYS A 10 -0.091 -1.394 1.644 1.00 0.00 C ATOM 164 O LYS A 10 1.066 -1.682 1.964 1.00 0.00 O ATOM 165 CB LYS A 10 -1.709 -2.265 3.434 1.00 0.00 C ATOM 166 CG LYS A 10 -2.383 -1.992 4.795 1.00 0.00 C ATOM 167 CD LYS A 10 -1.483 -1.449 5.932 1.00 0.00 C ATOM 168 CE LYS A 10 -2.183 -1.304 7.298 1.00 0.00 C ATOM 169 NZ LYS A 10 -2.478 -2.597 7.946 1.00 0.00 N ATOM 0 H LYS A 10 -3.063 -0.353 2.307 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.495 -0.472 3.518 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.445 -2.696 2.755 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.925 -3.010 3.570 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.192 -1.280 4.635 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.839 -2.920 5.139 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.627 -2.114 6.047 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.093 -0.476 5.634 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.553 -0.710 7.960 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.114 -0.752 7.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.948 -2.429 8.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.103 -3.158 7.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.591 -3.117 8.104 1.00 0.00 H new ATOM 182 N THR A 11 -0.505 -1.411 0.354 1.00 0.00 N ATOM 183 CA THR A 11 0.385 -1.727 -0.795 1.00 0.00 C ATOM 184 C THR A 11 1.514 -0.657 -0.961 1.00 0.00 C ATOM 185 O THR A 11 2.694 -1.013 -0.971 1.00 0.00 O ATOM 186 CB THR A 11 -0.467 -1.974 -2.078 1.00 0.00 C ATOM 187 OG1 THR A 11 -1.413 -3.016 -1.849 1.00 0.00 O ATOM 188 CG2 THR A 11 0.351 -2.390 -3.312 1.00 0.00 C ATOM 0 H THR A 11 -1.465 -1.206 0.078 1.00 0.00 H new ATOM 0 HA THR A 11 0.918 -2.657 -0.598 1.00 0.00 H new ATOM 0 HB THR A 11 -0.939 -1.014 -2.284 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.264 -2.627 -1.556 1.00 0.00 H new ATOM 0 HG21 THR A 11 -0.319 -2.541 -4.158 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.069 -1.607 -3.553 1.00 0.00 H new ATOM 0 HG23 THR A 11 0.883 -3.317 -3.100 1.00 0.00 H new ATOM 196 N ASN A 12 1.140 0.632 -1.064 1.00 0.00 N ATOM 197 CA ASN A 12 2.088 1.768 -1.175 1.00 0.00 C ATOM 198 C ASN A 12 2.987 1.996 0.089 1.00 0.00 C ATOM 199 O ASN A 12 4.139 2.398 -0.080 1.00 0.00 O ATOM 200 CB ASN A 12 1.278 3.039 -1.575 1.00 0.00 C ATOM 201 CG ASN A 12 2.136 4.223 -2.067 1.00 0.00 C ATOM 202 OD1 ASN A 12 2.513 5.103 -1.293 1.00 0.00 O ATOM 203 ND2 ASN A 12 2.463 4.267 -3.350 1.00 0.00 N ATOM 0 H ASN A 12 0.162 0.922 -1.073 1.00 0.00 H new ATOM 0 HA ASN A 12 2.815 1.526 -1.951 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.571 2.770 -2.359 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.692 3.365 -0.716 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.032 5.035 -3.705 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.145 3.533 -3.983 1.00 0.00 H new ATOM 210 N GLU A 13 2.493 1.757 1.328 1.00 0.00 N ATOM 211 CA GLU A 13 3.288 1.900 2.575 1.00 0.00 C ATOM 212 C GLU A 13 4.414 0.827 2.710 1.00 0.00 C ATOM 213 O GLU A 13 5.576 1.180 2.915 1.00 0.00 O ATOM 214 CB GLU A 13 2.308 1.962 3.785 1.00 0.00 C ATOM 215 CG GLU A 13 2.897 2.418 5.141 1.00 0.00 C ATOM 216 CD GLU A 13 3.703 1.354 5.896 1.00 0.00 C ATOM 217 OE1 GLU A 13 3.202 0.337 6.375 1.00 0.00 O ATOM 218 OE2 GLU A 13 5.037 1.667 5.971 1.00 0.00 O ATOM 0 H GLU A 13 1.531 1.459 1.492 1.00 0.00 H new ATOM 0 HA GLU A 13 3.845 2.836 2.545 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.492 2.636 3.526 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.873 0.972 3.920 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.539 3.281 4.968 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.079 2.752 5.780 1.00 0.00 H new ATOM 226 N ASN A 14 4.066 -0.466 2.593 1.00 0.00 N ATOM 227 CA ASN A 14 5.025 -1.591 2.700 1.00 0.00 C ATOM 228 C ASN A 14 5.998 -1.726 1.485 1.00 0.00 C ATOM 229 O ASN A 14 7.217 -1.655 1.665 1.00 0.00 O ATOM 230 CB ASN A 14 4.222 -2.888 3.018 1.00 0.00 C ATOM 231 CG ASN A 14 5.074 -4.123 3.376 1.00 0.00 C ATOM 232 OD1 ASN A 14 5.403 -4.941 2.517 1.00 0.00 O ATOM 233 ND2 ASN A 14 5.448 -4.280 4.637 1.00 0.00 N ATOM 0 H ASN A 14 3.107 -0.767 2.420 1.00 0.00 H new ATOM 0 HA ASN A 14 5.712 -1.388 3.522 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.545 -2.682 3.847 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.603 -3.133 2.155 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.014 -5.085 4.905 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.170 -3.596 5.340 1.00 0.00 H new