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=0.47) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N MET A 4 9.058 -0.773 1.716 1.00 0.00 N ATOM 54 CA MET A 4 8.144 0.208 1.063 1.00 0.00 C ATOM 55 C MET A 4 7.825 -0.074 -0.455 1.00 0.00 C ATOM 56 O MET A 4 7.336 0.791 -1.176 1.00 0.00 O ATOM 57 CB MET A 4 8.660 1.662 1.274 1.00 0.00 C ATOM 58 CG MET A 4 9.142 2.035 2.688 1.00 0.00 C ATOM 59 SD MET A 4 9.294 3.831 2.846 1.00 0.00 S ATOM 60 CE MET A 4 9.873 3.965 4.549 1.00 0.00 C ATOM 0 HA MET A 4 7.185 0.083 1.566 1.00 0.00 H new ATOM 0 HB2 MET A 4 9.483 1.834 0.580 1.00 0.00 H new ATOM 0 HB3 MET A 4 7.860 2.349 0.997 1.00 0.00 H new ATOM 0 HG2 MET A 4 8.440 1.656 3.431 1.00 0.00 H new ATOM 0 HG3 MET A 4 10.104 1.563 2.888 1.00 0.00 H new ATOM 0 HE1 MET A 4 10.016 5.015 4.803 1.00 0.00 H new ATOM 0 HE2 MET A 4 9.134 3.527 5.220 1.00 0.00 H new ATOM 0 HE3 MET A 4 10.819 3.434 4.654 1.00 0.00 H new ATOM 70 N LEU A 5 8.045 -1.312 -0.919 1.00 0.00 N ATOM 71 CA LEU A 5 7.781 -1.811 -2.277 1.00 0.00 C ATOM 72 C LEU A 5 6.303 -2.266 -2.287 1.00 0.00 C ATOM 73 O LEU A 5 5.452 -1.555 -2.829 1.00 0.00 O ATOM 74 CB LEU A 5 8.847 -2.890 -2.603 1.00 0.00 C ATOM 75 CG LEU A 5 10.325 -2.430 -2.673 1.00 0.00 C ATOM 76 CD1 LEU A 5 11.150 -3.660 -3.044 1.00 0.00 C ATOM 77 CD2 LEU A 5 10.599 -1.272 -3.651 1.00 0.00 C ATOM 0 H LEU A 5 8.437 -2.038 -0.319 1.00 0.00 H new ATOM 0 HA LEU A 5 7.882 -1.076 -3.076 1.00 0.00 H new ATOM 0 HB2 LEU A 5 8.773 -3.675 -1.851 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.588 -3.341 -3.561 1.00 0.00 H new ATOM 0 HG LEU A 5 10.600 -2.021 -1.701 1.00 0.00 H new ATOM 0 HD11 LEU A 5 12.203 -3.386 -3.106 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.019 -4.429 -2.283 1.00 0.00 H new ATOM 0 HD13 LEU A 5 10.817 -4.044 -4.008 1.00 0.00 H new ATOM 0 HD21 LEU A 5 11.660 -1.021 -3.630 1.00 0.00 H new ATOM 0 HD22 LEU A 5 10.317 -1.573 -4.660 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.014 -0.401 -3.356 1.00 0.00 H new ATOM 89 N LYS A 6 6.010 -3.425 -1.660 1.00 0.00 N ATOM 90 CA LYS A 6 4.632 -3.957 -1.527 1.00 0.00 C ATOM 91 C LYS A 6 3.788 -3.077 -0.549 1.00 0.00 C ATOM 92 O LYS A 6 2.588 -2.932 -0.785 1.00 0.00 O ATOM 93 CB LYS A 6 4.617 -5.452 -1.115 1.00 0.00 C ATOM 94 CG LYS A 6 5.184 -6.429 -2.170 1.00 0.00 C ATOM 95 CD LYS A 6 5.121 -7.904 -1.717 1.00 0.00 C ATOM 96 CE LYS A 6 5.657 -8.923 -2.744 1.00 0.00 C ATOM 97 NZ LYS A 6 7.123 -8.870 -2.909 1.00 0.00 N ATOM 0 H LYS A 6 6.719 -4.020 -1.231 1.00 0.00 H new ATOM 0 HA LYS A 6 4.166 -3.905 -2.511 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.189 -5.565 -0.194 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.590 -5.741 -0.890 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.627 -6.315 -3.100 1.00 0.00 H new ATOM 0 HG3 LYS A 6 6.219 -6.164 -2.384 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.689 -8.009 -0.792 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.086 -8.154 -1.486 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.369 -9.927 -2.433 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.183 -8.740 -3.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.419 -9.578 -3.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.402 -7.922 -3.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.582 -9.073 -1.998 1.00 0.00 H new ATOM 110 N GLU A 7 4.388 -2.501 0.528 1.00 0.00 N ATOM 111 CA GLU A 7 3.676 -1.597 1.473 1.00 0.00 C ATOM 112 C GLU A 7 3.260 -0.283 0.764 1.00 0.00 C ATOM 113 O GLU A 7 2.160 0.180 1.073 1.00 0.00 O ATOM 114 CB GLU A 7 4.453 -1.336 2.787 1.00 0.00 C ATOM 115 CG GLU A 7 4.643 -2.575 3.688 1.00 0.00 C ATOM 116 CD GLU A 7 5.441 -2.258 4.955 1.00 0.00 C ATOM 117 OE1 GLU A 7 6.662 -2.386 5.036 1.00 0.00 O ATOM 118 OE2 GLU A 7 4.639 -1.819 5.977 1.00 0.00 O ATOM 0 H GLU A 7 5.369 -2.648 0.764 1.00 0.00 H new ATOM 0 HA GLU A 7 2.770 -2.118 1.783 1.00 0.00 H new ATOM 0 HB2 GLU A 7 5.434 -0.933 2.537 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.928 -0.568 3.356 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.667 -2.972 3.967 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.155 -3.355 3.125 1.00 0.00 H new ATOM 126 N ASN A 8 4.077 0.338 -0.133 1.00 0.00 N ATOM 127 CA ASN A 8 3.621 1.566 -0.865 1.00 0.00 C ATOM 128 C ASN A 8 2.384 1.239 -1.769 1.00 0.00 C ATOM 129 O ASN A 8 1.390 1.966 -1.746 1.00 0.00 O ATOM 130 CB ASN A 8 4.742 2.183 -1.736 1.00 0.00 C ATOM 131 CG ASN A 8 4.422 3.551 -2.378 1.00 0.00 C ATOM 132 OD1 ASN A 8 4.215 4.550 -1.688 1.00 0.00 O ATOM 133 ND2 ASN A 8 4.376 3.624 -3.699 1.00 0.00 N ATOM 0 H ASN A 8 5.021 0.027 -0.364 1.00 0.00 H new ATOM 0 HA ASN A 8 3.343 2.298 -0.106 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.635 2.292 -1.121 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.987 1.479 -2.531 1.00 0.00 H new ATOM 0 HD21 ASN A 8 4.168 4.513 -4.154 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.549 2.791 -4.262 1.00 0.00 H new ATOM 140 N VAL A 9 2.468 0.133 -2.536 1.00 0.00 N ATOM 141 CA VAL A 9 1.395 -0.381 -3.416 1.00 0.00 C ATOM 142 C VAL A 9 0.077 -0.836 -2.657 1.00 0.00 C ATOM 143 O VAL A 9 -0.946 -1.058 -3.306 1.00 0.00 O ATOM 144 CB VAL A 9 2.143 -1.392 -4.370 1.00 0.00 C ATOM 145 CG1 VAL A 9 1.764 -2.882 -4.221 1.00 0.00 C ATOM 146 CG2 VAL A 9 1.987 -0.963 -5.836 1.00 0.00 C ATOM 0 H VAL A 9 3.308 -0.445 -2.562 1.00 0.00 H new ATOM 0 HA VAL A 9 0.912 0.379 -4.030 1.00 0.00 H new ATOM 0 HB VAL A 9 3.183 -1.335 -4.048 1.00 0.00 H new ATOM 0 HG11 VAL A 9 2.343 -3.477 -4.928 1.00 0.00 H new ATOM 0 HG12 VAL A 9 1.981 -3.213 -3.205 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.701 -3.009 -4.425 1.00 0.00 H new ATOM 0 HG21 VAL A 9 2.509 -1.671 -6.480 1.00 0.00 H new ATOM 0 HG22 VAL A 9 0.929 -0.945 -6.099 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.412 0.032 -5.971 1.00 0.00 H new ATOM 156 N ASP A 10 0.139 -1.000 -1.314 1.00 0.00 N ATOM 157 CA ASP A 10 -0.957 -1.348 -0.403 1.00 0.00 C ATOM 158 C ASP A 10 -1.518 0.003 0.181 1.00 0.00 C ATOM 159 O ASP A 10 -2.726 0.104 0.362 1.00 0.00 O ATOM 160 CB ASP A 10 -0.448 -2.298 0.700 1.00 0.00 C ATOM 161 CG ASP A 10 -1.549 -3.146 1.350 1.00 0.00 C ATOM 162 OD1 ASP A 10 -2.146 -2.812 2.373 1.00 0.00 O ATOM 163 OD2 ASP A 10 -1.787 -4.306 0.657 1.00 0.00 O ATOM 0 H ASP A 10 1.020 -0.883 -0.813 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.757 -1.879 -0.919 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.304 -2.962 0.275 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.047 -1.709 1.473 1.00 0.00 H new ATOM 169 N TYR A 11 -0.645 1.001 0.485 1.00 0.00 N ATOM 170 CA TYR A 11 -0.987 2.351 0.993 1.00 0.00 C ATOM 171 C TYR A 11 -1.834 3.236 0.026 1.00 0.00 C ATOM 172 O TYR A 11 -2.713 3.960 0.499 1.00 0.00 O ATOM 173 CB TYR A 11 0.319 3.076 1.404 1.00 0.00 C ATOM 174 CG TYR A 11 0.090 4.228 2.397 1.00 0.00 C ATOM 175 CD1 TYR A 11 -0.045 3.958 3.762 1.00 0.00 C ATOM 176 CD2 TYR A 11 -0.070 5.539 1.936 1.00 0.00 C ATOM 177 CE1 TYR A 11 -0.294 4.993 4.661 1.00 0.00 C ATOM 178 CE2 TYR A 11 -0.320 6.573 2.835 1.00 0.00 C ATOM 179 CZ TYR A 11 -0.425 6.302 4.198 1.00 0.00 C ATOM 180 OH TYR A 11 -0.681 7.319 5.082 1.00 0.00 O ATOM 0 H TYR A 11 0.362 0.877 0.376 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.641 2.198 1.851 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.003 2.353 1.849 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.806 3.467 0.511 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.044 2.943 4.121 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.001 5.750 0.879 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.386 4.782 5.716 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.433 7.585 2.476 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.742 8.168 4.596 1.00 0.00 H new ATOM 190 N ILE A 12 -1.539 3.223 -1.296 1.00 0.00 N ATOM 191 CA ILE A 12 -2.299 3.978 -2.335 1.00 0.00 C ATOM 192 C ILE A 12 -3.734 3.382 -2.400 1.00 0.00 C ATOM 193 O ILE A 12 -4.699 4.140 -2.258 1.00 0.00 O ATOM 194 CB ILE A 12 -1.494 4.137 -3.671 1.00 0.00 C ATOM 195 CG1 ILE A 12 -0.425 5.277 -3.643 1.00 0.00 C ATOM 196 CG2 ILE A 12 -2.371 4.369 -4.929 1.00 0.00 C ATOM 197 CD1 ILE A 12 0.785 5.088 -2.718 1.00 0.00 C ATOM 0 H ILE A 12 -0.762 2.686 -1.680 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.432 5.027 -2.072 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.001 3.167 -3.744 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.054 5.416 -4.659 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.926 6.202 -3.357 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.731 4.468 -5.806 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -3.044 3.522 -5.065 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.955 5.280 -4.802 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.443 5.953 -2.799 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.443 4.987 -1.688 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.329 4.189 -3.009 1.00 0.00 H new ATOM 209 N GLN A 13 -3.860 2.050 -2.601 1.00 0.00 N ATOM 210 CA GLN A 13 -5.162 1.360 -2.606 1.00 0.00 C ATOM 211 C GLN A 13 -5.880 1.475 -1.210 1.00 0.00 C ATOM 212 O GLN A 13 -7.111 1.458 -1.194 1.00 0.00 O ATOM 213 CB GLN A 13 -5.045 -0.086 -3.145 1.00 0.00 C ATOM 214 CG GLN A 13 -4.243 -1.100 -2.299 1.00 0.00 C ATOM 215 CD GLN A 13 -4.188 -2.510 -2.906 1.00 0.00 C ATOM 216 OE1 GLN A 13 -3.269 -2.854 -3.648 1.00 0.00 O ATOM 217 NE2 GLN A 13 -5.163 -3.356 -2.607 1.00 0.00 N ATOM 0 H GLN A 13 -3.066 1.431 -2.763 1.00 0.00 H new ATOM 0 HA GLN A 13 -5.817 1.872 -3.311 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -6.053 -0.479 -3.275 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.591 -0.040 -4.135 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.226 -0.729 -2.173 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.686 -1.160 -1.305 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -5.921 -3.063 -1.991 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.155 -4.300 -2.993 1.00 0.00 H new ATOM 226 N LYS A 14 -5.138 1.604 -0.071 1.00 0.00 N ATOM 227 CA LYS A 14 -5.743 1.779 1.276 1.00 0.00 C ATOM 228 C LYS A 14 -6.393 3.195 1.449 1.00 0.00 C ATOM 229 O LYS A 14 -7.540 3.278 1.897 1.00 0.00 O ATOM 230 CB LYS A 14 -4.704 1.427 2.374 1.00 0.00 C ATOM 231 CG LYS A 14 -5.213 1.480 3.831 1.00 0.00 C ATOM 232 CD LYS A 14 -4.211 0.971 4.889 1.00 0.00 C ATOM 233 CE LYS A 14 -2.960 1.854 5.069 1.00 0.00 C ATOM 234 NZ LYS A 14 -2.079 1.336 6.131 1.00 0.00 N ATOM 0 H LYS A 14 -4.118 1.589 -0.064 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.571 1.079 1.386 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.325 0.424 2.179 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.860 2.111 2.280 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.480 2.510 4.070 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.126 0.889 3.903 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.724 0.892 5.847 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.893 -0.035 4.614 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.409 1.902 4.130 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.264 2.872 5.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.248 1.954 6.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.598 1.314 7.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.769 0.374 5.886 1.00 0.00 H new