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=-0.09) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N MET A 4 10.090 -1.763 1.152 1.00 0.00 N ATOM 54 CA MET A 4 8.869 -0.948 1.395 1.00 0.00 C ATOM 55 C MET A 4 8.755 0.299 0.427 1.00 0.00 C ATOM 56 O MET A 4 8.105 1.292 0.747 1.00 0.00 O ATOM 57 CB MET A 4 8.799 -0.518 2.891 1.00 0.00 C ATOM 58 CG MET A 4 9.078 -1.604 3.949 1.00 0.00 C ATOM 59 SD MET A 4 8.555 -1.049 5.594 1.00 0.00 S ATOM 60 CE MET A 4 6.806 -1.498 5.596 1.00 0.00 C ATOM 0 HA MET A 4 8.009 -1.579 1.169 1.00 0.00 H new ATOM 0 HB2 MET A 4 9.511 0.293 3.043 1.00 0.00 H new ATOM 0 HB3 MET A 4 7.806 -0.110 3.079 1.00 0.00 H new ATOM 0 HG2 MET A 4 8.550 -2.520 3.684 1.00 0.00 H new ATOM 0 HG3 MET A 4 10.142 -1.841 3.961 1.00 0.00 H new ATOM 0 HE1 MET A 4 6.359 -1.214 6.548 1.00 0.00 H new ATOM 0 HE2 MET A 4 6.296 -0.977 4.786 1.00 0.00 H new ATOM 0 HE3 MET A 4 6.706 -2.574 5.455 1.00 0.00 H new ATOM 70 N LEU A 5 9.348 0.229 -0.783 1.00 0.00 N ATOM 71 CA LEU A 5 9.311 1.273 -1.829 1.00 0.00 C ATOM 72 C LEU A 5 7.954 1.146 -2.585 1.00 0.00 C ATOM 73 O LEU A 5 7.126 2.059 -2.549 1.00 0.00 O ATOM 74 CB LEU A 5 10.653 1.314 -2.594 1.00 0.00 C ATOM 75 CG LEU A 5 10.949 0.162 -3.574 1.00 0.00 C ATOM 76 CD1 LEU A 5 10.521 0.469 -5.019 1.00 0.00 C ATOM 77 CD2 LEU A 5 12.436 -0.165 -3.526 1.00 0.00 C ATOM 0 H LEU A 5 9.887 -0.588 -1.070 1.00 0.00 H new ATOM 0 HA LEU A 5 9.280 2.299 -1.462 1.00 0.00 H new ATOM 0 HB2 LEU A 5 10.693 2.249 -3.152 1.00 0.00 H new ATOM 0 HB3 LEU A 5 11.458 1.346 -1.860 1.00 0.00 H new ATOM 0 HG LEU A 5 10.357 -0.696 -3.255 1.00 0.00 H new ATOM 0 HD11 LEU A 5 10.757 -0.382 -5.657 1.00 0.00 H new ATOM 0 HD12 LEU A 5 9.448 0.658 -5.048 1.00 0.00 H new ATOM 0 HD13 LEU A 5 11.054 1.350 -5.377 1.00 0.00 H new ATOM 0 HD21 LEU A 5 12.652 -0.980 -4.217 1.00 0.00 H new ATOM 0 HD22 LEU A 5 13.012 0.716 -3.812 1.00 0.00 H new ATOM 0 HD23 LEU A 5 12.710 -0.465 -2.515 1.00 0.00 H new ATOM 89 N LYS A 6 7.749 -0.024 -3.219 1.00 0.00 N ATOM 90 CA LYS A 6 6.524 -0.403 -3.943 1.00 0.00 C ATOM 91 C LYS A 6 5.504 -1.033 -2.946 1.00 0.00 C ATOM 92 O LYS A 6 4.309 -0.786 -3.109 1.00 0.00 O ATOM 93 CB LYS A 6 6.899 -1.332 -5.127 1.00 0.00 C ATOM 94 CG LYS A 6 5.751 -1.588 -6.131 1.00 0.00 C ATOM 95 CD LYS A 6 6.139 -2.442 -7.356 1.00 0.00 C ATOM 96 CE LYS A 6 6.398 -3.930 -7.044 1.00 0.00 C ATOM 97 NZ LYS A 6 6.720 -4.689 -8.265 1.00 0.00 N ATOM 0 H LYS A 6 8.458 -0.757 -3.241 1.00 0.00 H new ATOM 0 HA LYS A 6 6.033 0.470 -4.373 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.742 -0.895 -5.662 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.236 -2.289 -4.729 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.932 -2.081 -5.607 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.373 -0.628 -6.481 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.343 -2.373 -8.098 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.035 -2.018 -7.809 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.220 -4.016 -6.333 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.518 -4.362 -6.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.888 -5.686 -8.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.925 -4.626 -8.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.574 -4.292 -8.706 1.00 0.00 H new ATOM 110 N GLU A 7 5.946 -1.835 -1.941 1.00 0.00 N ATOM 111 CA GLU A 7 5.050 -2.430 -0.912 1.00 0.00 C ATOM 112 C GLU A 7 4.359 -1.344 -0.046 1.00 0.00 C ATOM 113 O GLU A 7 3.190 -1.556 0.282 1.00 0.00 O ATOM 114 CB GLU A 7 5.756 -3.517 -0.056 1.00 0.00 C ATOM 115 CG GLU A 7 6.245 -4.782 -0.799 1.00 0.00 C ATOM 116 CD GLU A 7 5.120 -5.643 -1.387 1.00 0.00 C ATOM 117 OE1 GLU A 7 4.760 -5.576 -2.562 1.00 0.00 O ATOM 118 OE2 GLU A 7 4.567 -6.483 -0.454 1.00 0.00 O ATOM 0 H GLU A 7 6.927 -2.086 -1.821 1.00 0.00 H new ATOM 0 HA GLU A 7 4.258 -2.948 -1.453 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.614 -3.058 0.435 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.069 -3.829 0.730 1.00 0.00 H new ATOM 0 HG2 GLU A 7 6.914 -4.480 -1.604 1.00 0.00 H new ATOM 0 HG3 GLU A 7 6.830 -5.391 -0.110 1.00 0.00 H new ATOM 126 N ASN A 8 5.023 -0.222 0.345 1.00 0.00 N ATOM 127 CA ASN A 8 4.332 0.860 1.117 1.00 0.00 C ATOM 128 C ASN A 8 3.229 1.536 0.237 1.00 0.00 C ATOM 129 O ASN A 8 2.107 1.742 0.704 1.00 0.00 O ATOM 130 CB ASN A 8 5.325 1.935 1.622 1.00 0.00 C ATOM 131 CG ASN A 8 4.754 2.985 2.599 1.00 0.00 C ATOM 132 OD1 ASN A 8 4.397 4.095 2.204 1.00 0.00 O ATOM 133 ND2 ASN A 8 4.655 2.660 3.880 1.00 0.00 N ATOM 0 H ASN A 8 6.007 -0.041 0.148 1.00 0.00 H new ATOM 0 HA ASN A 8 3.872 0.392 1.987 1.00 0.00 H new ATOM 0 HB2 ASN A 8 6.158 1.429 2.111 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.733 2.458 0.757 1.00 0.00 H new ATOM 0 HD21 ASN A 8 4.280 3.332 4.549 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.954 1.738 4.197 1.00 0.00 H new ATOM 140 N VAL A 9 3.571 1.868 -1.025 1.00 0.00 N ATOM 141 CA VAL A 9 2.658 2.459 -2.029 1.00 0.00 C ATOM 142 C VAL A 9 1.459 1.504 -2.444 1.00 0.00 C ATOM 143 O VAL A 9 0.494 1.963 -3.053 1.00 0.00 O ATOM 144 CB VAL A 9 3.624 3.038 -3.132 1.00 0.00 C ATOM 145 CG1 VAL A 9 3.570 2.361 -4.519 1.00 0.00 C ATOM 146 CG2 VAL A 9 3.420 4.551 -3.283 1.00 0.00 C ATOM 0 H VAL A 9 4.515 1.729 -1.385 1.00 0.00 H new ATOM 0 HA VAL A 9 2.042 3.280 -1.662 1.00 0.00 H new ATOM 0 HB VAL A 9 4.620 2.808 -2.753 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.279 2.848 -5.189 1.00 0.00 H new ATOM 0 HG12 VAL A 9 3.829 1.307 -4.420 1.00 0.00 H new ATOM 0 HG13 VAL A 9 2.564 2.450 -4.928 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.095 4.935 -4.048 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.389 4.752 -3.574 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.631 5.043 -2.334 1.00 0.00 H new ATOM 156 N ASP A 10 1.558 0.190 -2.140 1.00 0.00 N ATOM 157 CA ASP A 10 0.555 -0.855 -2.365 1.00 0.00 C ATOM 158 C ASP A 10 -0.328 -0.940 -1.068 1.00 0.00 C ATOM 159 O ASP A 10 -1.528 -1.139 -1.197 1.00 0.00 O ATOM 160 CB ASP A 10 1.252 -2.196 -2.680 1.00 0.00 C ATOM 161 CG ASP A 10 0.355 -3.234 -3.369 1.00 0.00 C ATOM 162 OD1 ASP A 10 0.258 -3.338 -4.592 1.00 0.00 O ATOM 163 OD2 ASP A 10 -0.317 -4.022 -2.469 1.00 0.00 O ATOM 0 H ASP A 10 2.400 -0.185 -1.702 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.079 -0.623 -3.221 1.00 0.00 H new ATOM 0 HB2 ASP A 10 2.115 -2.001 -3.316 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.630 -2.621 -1.750 1.00 0.00 H new ATOM 169 N TYR A 11 0.268 -0.814 0.146 1.00 0.00 N ATOM 170 CA TYR A 11 -0.410 -0.819 1.463 1.00 0.00 C ATOM 171 C TYR A 11 -1.377 0.380 1.717 1.00 0.00 C ATOM 172 O TYR A 11 -2.489 0.167 2.205 1.00 0.00 O ATOM 173 CB TYR A 11 0.668 -0.917 2.571 1.00 0.00 C ATOM 174 CG TYR A 11 0.106 -1.461 3.893 1.00 0.00 C ATOM 175 CD1 TYR A 11 -0.053 -2.838 4.069 1.00 0.00 C ATOM 176 CD2 TYR A 11 -0.344 -0.582 4.884 1.00 0.00 C ATOM 177 CE1 TYR A 11 -0.594 -3.335 5.253 1.00 0.00 C ATOM 178 CE2 TYR A 11 -0.886 -1.080 6.067 1.00 0.00 C ATOM 179 CZ TYR A 11 -1.002 -2.457 6.257 1.00 0.00 C ATOM 180 OH TYR A 11 -1.546 -2.946 7.417 1.00 0.00 O ATOM 0 H TYR A 11 1.278 -0.701 0.234 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.066 -1.689 1.477 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.477 -1.564 2.230 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.099 0.069 2.742 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.244 -3.519 3.285 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.271 0.485 4.732 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.697 -4.401 5.393 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.217 -0.399 6.838 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.775 -2.201 8.011 1.00 0.00 H new ATOM 190 N ILE A 12 -0.925 1.624 1.440 1.00 0.00 N ATOM 191 CA ILE A 12 -1.735 2.870 1.575 1.00 0.00 C ATOM 192 C ILE A 12 -2.884 2.806 0.525 1.00 0.00 C ATOM 193 O ILE A 12 -4.047 2.988 0.897 1.00 0.00 O ATOM 194 CB ILE A 12 -0.844 4.159 1.622 1.00 0.00 C ATOM 195 CG1 ILE A 12 -0.165 4.427 3.004 1.00 0.00 C ATOM 196 CG2 ILE A 12 -1.580 5.461 1.213 1.00 0.00 C ATOM 197 CD1 ILE A 12 0.910 3.431 3.461 1.00 0.00 C ATOM 0 H ILE A 12 0.025 1.800 1.112 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.228 2.941 2.544 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.080 3.922 0.881 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.285 5.419 2.973 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.945 4.455 3.764 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.891 6.303 1.274 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.947 5.366 0.191 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.420 5.631 1.886 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.298 3.735 4.433 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.474 2.435 3.539 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.723 3.415 2.735 1.00 0.00 H new ATOM 209 N GLN A 13 -2.547 2.538 -0.758 1.00 0.00 N ATOM 210 CA GLN A 13 -3.540 2.375 -1.837 1.00 0.00 C ATOM 211 C GLN A 13 -4.520 1.190 -1.533 1.00 0.00 C ATOM 212 O GLN A 13 -5.691 1.308 -1.901 1.00 0.00 O ATOM 213 CB GLN A 13 -2.888 2.290 -3.226 1.00 0.00 C ATOM 214 CG GLN A 13 -2.164 3.574 -3.707 1.00 0.00 C ATOM 215 CD GLN A 13 -1.544 3.466 -5.114 1.00 0.00 C ATOM 216 OE1 GLN A 13 -2.108 2.875 -6.036 1.00 0.00 O ATOM 217 NE2 GLN A 13 -0.379 4.061 -5.321 1.00 0.00 N ATOM 0 H GLN A 13 -1.582 2.430 -1.070 1.00 0.00 H new ATOM 0 HA GLN A 13 -4.149 3.279 -1.865 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -2.170 1.470 -3.221 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -3.658 2.035 -3.954 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -2.874 4.401 -3.698 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -1.377 3.821 -2.994 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.087 4.550 -4.557 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.052 4.030 -6.245 1.00 0.00 H new ATOM 226 N LYS A 14 -4.080 0.095 -0.845 1.00 0.00 N ATOM 227 CA LYS A 14 -4.975 -1.034 -0.473 1.00 0.00 C ATOM 228 C LYS A 14 -6.032 -0.605 0.601 1.00 0.00 C ATOM 229 O LYS A 14 -7.233 -0.799 0.382 1.00 0.00 O ATOM 230 CB LYS A 14 -4.151 -2.286 -0.068 1.00 0.00 C ATOM 231 CG LYS A 14 -4.974 -3.568 0.179 1.00 0.00 C ATOM 232 CD LYS A 14 -4.149 -4.800 0.620 1.00 0.00 C ATOM 233 CE LYS A 14 -3.109 -5.355 -0.379 1.00 0.00 C ATOM 234 NZ LYS A 14 -3.710 -5.902 -1.610 1.00 0.00 N ATOM 0 H LYS A 14 -3.114 -0.025 -0.540 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.553 -1.320 -1.352 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.421 -2.489 -0.851 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.591 -2.054 0.838 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.723 -3.359 0.943 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.512 -3.818 -0.735 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.627 -4.543 1.542 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.846 -5.603 0.862 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.413 -4.560 -0.646 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.528 -6.136 0.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.958 -6.257 -2.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.354 -6.682 -1.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.242 -5.154 -2.098 1.00 0.00 H new