USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 99 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 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N MET A 4 9.144 -1.351 1.968 1.00 0.00 N ATOM 54 CA MET A 4 8.279 -0.174 1.665 1.00 0.00 C ATOM 55 C MET A 4 8.160 0.217 0.144 1.00 0.00 C ATOM 56 O MET A 4 7.698 1.301 -0.201 1.00 0.00 O ATOM 57 CB MET A 4 8.698 1.052 2.529 1.00 0.00 C ATOM 58 CG MET A 4 8.981 0.794 4.021 1.00 0.00 C ATOM 59 SD MET A 4 9.031 2.363 4.923 1.00 0.00 S ATOM 60 CE MET A 4 9.392 1.777 6.590 1.00 0.00 C ATOM 0 HA MET A 4 7.273 -0.495 1.935 1.00 0.00 H new ATOM 0 HB2 MET A 4 9.593 1.489 2.085 1.00 0.00 H new ATOM 0 HB3 MET A 4 7.909 1.801 2.459 1.00 0.00 H new ATOM 0 HG2 MET A 4 8.209 0.149 4.440 1.00 0.00 H new ATOM 0 HG3 MET A 4 9.930 0.270 4.134 1.00 0.00 H new ATOM 0 HE1 MET A 4 9.455 2.627 7.269 1.00 0.00 H new ATOM 0 HE2 MET A 4 8.598 1.107 6.920 1.00 0.00 H new ATOM 0 HE3 MET A 4 10.341 1.242 6.590 1.00 0.00 H new ATOM 70 N LEU A 5 8.518 -0.697 -0.767 1.00 0.00 N ATOM 71 CA LEU A 5 8.443 -0.559 -2.230 1.00 0.00 C ATOM 72 C LEU A 5 6.993 -0.934 -2.619 1.00 0.00 C ATOM 73 O LEU A 5 6.184 -0.043 -2.892 1.00 0.00 O ATOM 74 CB LEU A 5 9.577 -1.414 -2.853 1.00 0.00 C ATOM 75 CG LEU A 5 11.035 -1.001 -2.535 1.00 0.00 C ATOM 76 CD1 LEU A 5 11.940 -1.974 -3.288 1.00 0.00 C ATOM 77 CD2 LEU A 5 11.388 0.458 -2.885 1.00 0.00 C ATOM 0 H LEU A 5 8.889 -1.605 -0.488 1.00 0.00 H new ATOM 0 HA LEU A 5 8.618 0.445 -2.616 1.00 0.00 H new ATOM 0 HB2 LEU A 5 9.440 -2.445 -2.527 1.00 0.00 H new ATOM 0 HB3 LEU A 5 9.452 -1.403 -3.936 1.00 0.00 H new ATOM 0 HG LEU A 5 11.175 -1.051 -1.455 1.00 0.00 H new ATOM 0 HD11 LEU A 5 12.983 -1.724 -3.095 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.742 -2.991 -2.949 1.00 0.00 H new ATOM 0 HD13 LEU A 5 11.741 -1.903 -4.357 1.00 0.00 H new ATOM 0 HD21 LEU A 5 12.429 0.653 -2.626 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.243 0.621 -3.953 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.742 1.133 -2.324 1.00 0.00 H new ATOM 89 N LYS A 6 6.674 -2.245 -2.602 1.00 0.00 N ATOM 90 CA LYS A 6 5.315 -2.761 -2.884 1.00 0.00 C ATOM 91 C LYS A 6 4.338 -2.435 -1.711 1.00 0.00 C ATOM 92 O LYS A 6 3.163 -2.185 -1.987 1.00 0.00 O ATOM 93 CB LYS A 6 5.333 -4.276 -3.215 1.00 0.00 C ATOM 94 CG LYS A 6 5.996 -4.640 -4.563 1.00 0.00 C ATOM 95 CD LYS A 6 5.960 -6.151 -4.861 1.00 0.00 C ATOM 96 CE LYS A 6 6.620 -6.506 -6.206 1.00 0.00 C ATOM 97 NZ LYS A 6 6.571 -7.956 -6.465 1.00 0.00 N ATOM 0 H LYS A 6 7.352 -2.978 -2.392 1.00 0.00 H new ATOM 0 HA LYS A 6 4.945 -2.249 -3.772 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.856 -4.801 -2.416 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.307 -4.644 -3.220 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.491 -4.104 -5.367 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.032 -4.301 -4.556 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.467 -6.688 -4.059 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.925 -6.492 -4.868 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.115 -5.974 -7.012 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.657 -6.171 -6.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.024 -8.161 -7.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.074 -8.461 -5.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.580 -8.271 -6.492 1.00 0.00 H new ATOM 110 N GLU A 7 4.794 -2.435 -0.430 1.00 0.00 N ATOM 111 CA GLU A 7 3.944 -2.075 0.739 1.00 0.00 C ATOM 112 C GLU A 7 3.533 -0.582 0.692 1.00 0.00 C ATOM 113 O GLU A 7 2.385 -0.319 1.056 1.00 0.00 O ATOM 114 CB GLU A 7 4.559 -2.476 2.103 1.00 0.00 C ATOM 115 CG GLU A 7 4.708 -3.999 2.318 1.00 0.00 C ATOM 116 CD GLU A 7 5.348 -4.350 3.662 1.00 0.00 C ATOM 117 OE1 GLU A 7 6.536 -4.640 3.791 1.00 0.00 O ATOM 118 OE2 GLU A 7 4.445 -4.309 4.695 1.00 0.00 O ATOM 0 H GLU A 7 5.751 -2.682 -0.179 1.00 0.00 H new ATOM 0 HA GLU A 7 3.037 -2.673 0.655 1.00 0.00 H new ATOM 0 HB2 GLU A 7 5.541 -2.012 2.195 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.938 -2.069 2.901 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.726 -4.468 2.255 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.312 -4.417 1.513 1.00 0.00 H new ATOM 126 N ASN A 8 4.400 0.390 0.292 1.00 0.00 N ATOM 127 CA ASN A 8 3.954 1.819 0.181 1.00 0.00 C ATOM 128 C ASN A 8 2.846 1.968 -0.916 1.00 0.00 C ATOM 129 O ASN A 8 1.827 2.618 -0.681 1.00 0.00 O ATOM 130 CB ASN A 8 5.125 2.775 -0.142 1.00 0.00 C ATOM 131 CG ASN A 8 4.810 4.284 -0.052 1.00 0.00 C ATOM 132 OD1 ASN A 8 4.555 4.821 1.025 1.00 0.00 O ATOM 133 ND2 ASN A 8 4.823 4.992 -1.171 1.00 0.00 N ATOM 0 H ASN A 8 5.377 0.226 0.048 1.00 0.00 H new ATOM 0 HA ASN A 8 3.549 2.097 1.154 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.947 2.554 0.539 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.479 2.557 -1.150 1.00 0.00 H new ATOM 0 HD21 ASN A 8 4.621 5.991 -1.145 1.00 0.00 H new ATOM 0 HD22 ASN A 8 5.036 4.538 -2.059 1.00 0.00 H new ATOM 140 N VAL A 9 3.066 1.348 -2.093 1.00 0.00 N ATOM 141 CA VAL A 9 2.122 1.319 -3.233 1.00 0.00 C ATOM 142 C VAL A 9 0.759 0.555 -2.940 1.00 0.00 C ATOM 143 O VAL A 9 -0.176 0.640 -3.738 1.00 0.00 O ATOM 144 CB VAL A 9 3.021 0.885 -4.455 1.00 0.00 C ATOM 145 CG1 VAL A 9 2.721 -0.498 -5.072 1.00 0.00 C ATOM 146 CG2 VAL A 9 2.999 1.961 -5.548 1.00 0.00 C ATOM 0 H VAL A 9 3.929 0.839 -2.284 1.00 0.00 H new ATOM 0 HA VAL A 9 1.665 2.280 -3.468 1.00 0.00 H new ATOM 0 HB VAL A 9 4.016 0.782 -4.023 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.403 -0.682 -5.902 1.00 0.00 H new ATOM 0 HG12 VAL A 9 2.854 -1.271 -4.315 1.00 0.00 H new ATOM 0 HG13 VAL A 9 1.694 -0.519 -5.435 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.624 1.645 -6.383 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.976 2.106 -5.895 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.381 2.898 -5.144 1.00 0.00 H new ATOM 156 N ASP A 10 0.690 -0.207 -1.824 1.00 0.00 N ATOM 157 CA ASP A 10 -0.469 -0.947 -1.313 1.00 0.00 C ATOM 158 C ASP A 10 -1.158 -0.035 -0.233 1.00 0.00 C ATOM 159 O ASP A 10 -2.381 -0.027 -0.183 1.00 0.00 O ATOM 160 CB ASP A 10 -0.018 -2.304 -0.734 1.00 0.00 C ATOM 161 CG ASP A 10 -1.126 -3.363 -0.667 1.00 0.00 C ATOM 162 OD1 ASP A 10 -1.339 -4.177 -1.565 1.00 0.00 O ATOM 163 OD2 ASP A 10 -1.844 -3.293 0.500 1.00 0.00 O ATOM 0 H ASP A 10 1.504 -0.324 -1.220 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.183 -1.174 -2.104 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.801 -2.690 -1.341 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.377 -2.144 0.269 1.00 0.00 H new ATOM 169 N TYR A 11 -0.381 0.688 0.618 1.00 0.00 N ATOM 170 CA TYR A 11 -0.853 1.634 1.660 1.00 0.00 C ATOM 171 C TYR A 11 -1.606 2.892 1.120 1.00 0.00 C ATOM 172 O TYR A 11 -2.614 3.292 1.708 1.00 0.00 O ATOM 173 CB TYR A 11 0.354 2.041 2.543 1.00 0.00 C ATOM 174 CG TYR A 11 -0.062 2.531 3.940 1.00 0.00 C ATOM 175 CD1 TYR A 11 -0.336 1.604 4.950 1.00 0.00 C ATOM 176 CD2 TYR A 11 -0.252 3.895 4.185 1.00 0.00 C ATOM 177 CE1 TYR A 11 -0.751 2.040 6.207 1.00 0.00 C ATOM 178 CE2 TYR A 11 -0.666 4.329 5.443 1.00 0.00 C ATOM 179 CZ TYR A 11 -0.910 3.403 6.456 1.00 0.00 C ATOM 180 OH TYR A 11 -1.329 3.830 7.690 1.00 0.00 O ATOM 0 H TYR A 11 0.637 0.623 0.593 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.606 1.107 2.245 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.024 1.188 2.648 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.916 2.828 2.040 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.226 0.547 4.756 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.078 4.613 3.398 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.950 1.322 6.989 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.798 5.384 5.633 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.387 4.808 7.695 1.00 0.00 H new ATOM 190 N ILE A 12 -1.080 3.534 0.051 1.00 0.00 N ATOM 191 CA ILE A 12 -1.700 4.715 -0.623 1.00 0.00 C ATOM 192 C ILE A 12 -3.054 4.246 -1.240 1.00 0.00 C ATOM 193 O ILE A 12 -4.086 4.874 -0.984 1.00 0.00 O ATOM 194 CB ILE A 12 -0.672 5.474 -1.532 1.00 0.00 C ATOM 195 CG1 ILE A 12 0.255 6.467 -0.759 1.00 0.00 C ATOM 196 CG2 ILE A 12 -1.302 6.262 -2.709 1.00 0.00 C ATOM 197 CD1 ILE A 12 1.208 5.874 0.289 1.00 0.00 C ATOM 0 H ILE A 12 -0.201 3.248 -0.379 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.967 5.515 0.068 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.084 4.646 -1.927 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.854 7.008 -1.491 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.379 7.201 -0.261 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.515 6.753 -3.281 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.846 5.575 -3.357 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -1.989 7.013 -2.318 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.790 6.674 0.746 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.630 5.361 1.058 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.882 5.165 -0.192 1.00 0.00 H new ATOM 209 N GLN A 13 -3.032 3.144 -2.023 1.00 0.00 N ATOM 210 CA GLN A 13 -4.241 2.537 -2.612 1.00 0.00 C ATOM 211 C GLN A 13 -5.220 2.037 -1.491 1.00 0.00 C ATOM 212 O GLN A 13 -6.431 2.110 -1.699 1.00 0.00 O ATOM 213 CB GLN A 13 -3.890 1.445 -3.638 1.00 0.00 C ATOM 214 CG GLN A 13 -3.040 1.856 -4.866 1.00 0.00 C ATOM 215 CD GLN A 13 -3.744 2.816 -5.844 1.00 0.00 C ATOM 216 OE1 GLN A 13 -4.598 2.412 -6.633 1.00 0.00 O ATOM 217 NE2 GLN A 13 -3.402 4.096 -5.819 1.00 0.00 N ATOM 0 H GLN A 13 -2.172 2.651 -2.263 1.00 0.00 H new ATOM 0 HA GLN A 13 -4.771 3.308 -3.170 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.359 0.651 -3.114 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.823 1.017 -4.004 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -2.122 2.326 -4.514 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.750 0.956 -5.408 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -2.693 4.422 -5.162 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -3.847 4.755 -6.457 1.00 0.00 H new ATOM 226 N LYS A 14 -4.719 1.563 -0.316 1.00 0.00 N ATOM 227 CA LYS A 14 -5.582 1.129 0.817 1.00 0.00 C ATOM 228 C LYS A 14 -6.371 2.313 1.482 1.00 0.00 C ATOM 229 O LYS A 14 -7.527 2.124 1.866 1.00 0.00 O ATOM 230 CB LYS A 14 -4.742 0.315 1.838 1.00 0.00 C ATOM 231 CG LYS A 14 -5.528 -0.325 3.004 1.00 0.00 C ATOM 232 CD LYS A 14 -4.683 -1.203 3.952 1.00 0.00 C ATOM 233 CE LYS A 14 -3.668 -0.426 4.814 1.00 0.00 C ATOM 234 NZ LYS A 14 -2.939 -1.320 5.731 1.00 0.00 N ATOM 0 H LYS A 14 -3.720 1.472 -0.130 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.357 0.476 0.416 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.220 -0.476 1.300 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.980 0.972 2.257 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.995 0.469 3.587 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.333 -0.933 2.590 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.355 -1.752 4.612 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.145 -1.942 3.358 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.959 0.089 4.166 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.189 0.340 5.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.265 -0.764 6.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.614 -1.792 6.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.422 -2.035 5.181 1.00 0.00 H new