USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 95 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 3 THR OG1 : rot -48:sc= 0.987 USER MOD Single : A 6 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N THR A 3 -9.260 0.246 3.450 1.00 0.00 N ATOM 31 CA THR A 3 -7.809 0.022 3.715 1.00 0.00 C ATOM 32 C THR A 3 -7.082 -0.338 2.420 1.00 0.00 C ATOM 33 O THR A 3 -6.242 -1.215 2.389 1.00 0.00 O ATOM 34 CB THR A 3 -7.755 -1.143 4.709 1.00 0.00 C ATOM 35 OG1 THR A 3 -6.399 -1.466 4.983 1.00 0.00 O ATOM 36 CG2 THR A 3 -8.463 -2.365 4.118 1.00 0.00 C ATOM 0 HA THR A 3 -7.323 0.913 4.112 1.00 0.00 H new ATOM 0 HB THR A 3 -8.256 -0.852 5.632 1.00 0.00 H new ATOM 0 HG1 THR A 3 -5.902 -1.532 4.141 1.00 0.00 H new ATOM 0 HG21 THR A 3 -8.421 -3.189 4.830 1.00 0.00 H new ATOM 0 HG22 THR A 3 -9.504 -2.117 3.911 1.00 0.00 H new ATOM 0 HG23 THR A 3 -7.969 -2.659 3.192 1.00 0.00 H new ATOM 44 N LEU A 4 -7.399 0.339 1.351 1.00 0.00 N ATOM 45 CA LEU A 4 -6.731 0.047 0.056 1.00 0.00 C ATOM 46 C LEU A 4 -5.398 0.789 -0.016 1.00 0.00 C ATOM 47 O LEU A 4 -4.366 0.198 -0.267 1.00 0.00 O ATOM 48 CB LEU A 4 -7.695 0.556 -1.021 1.00 0.00 C ATOM 49 CG LEU A 4 -8.755 -0.510 -1.330 1.00 0.00 C ATOM 50 CD1 LEU A 4 -8.080 -1.770 -1.874 1.00 0.00 C ATOM 51 CD2 LEU A 4 -9.528 -0.855 -0.054 1.00 0.00 C ATOM 0 H LEU A 4 -8.095 1.084 1.321 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.516 -1.014 -0.071 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.178 1.473 -0.683 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.142 0.803 -1.927 1.00 0.00 H new ATOM 0 HG LEU A 4 -9.446 -0.120 -2.078 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -8.837 -2.523 -2.092 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -7.537 -1.527 -2.787 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.384 -2.159 -1.131 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -10.280 -1.612 -0.277 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -8.838 -1.239 0.697 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -10.018 0.041 0.328 1.00 0.00 H new ATOM 63 N GLU A 5 -5.404 2.075 0.214 1.00 0.00 N ATOM 64 CA GLU A 5 -4.124 2.838 0.168 1.00 0.00 C ATOM 65 C GLU A 5 -3.143 2.232 1.163 1.00 0.00 C ATOM 66 O GLU A 5 -1.955 2.154 0.914 1.00 0.00 O ATOM 67 CB GLU A 5 -4.486 4.275 0.554 1.00 0.00 C ATOM 68 CG GLU A 5 -3.892 5.248 -0.468 1.00 0.00 C ATOM 69 CD GLU A 5 -4.914 6.341 -0.790 1.00 0.00 C ATOM 70 OE1 GLU A 5 -6.043 5.995 -1.100 1.00 0.00 O ATOM 71 OE2 GLU A 5 -4.550 7.503 -0.725 1.00 0.00 O ATOM 0 H GLU A 5 -6.234 2.627 0.430 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.651 2.808 -0.814 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.569 4.390 0.593 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.106 4.501 1.550 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.979 5.694 -0.073 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.617 4.713 -1.377 1.00 0.00 H new ATOM 78 N LYS A 6 -3.638 1.768 2.277 1.00 0.00 N ATOM 79 CA LYS A 6 -2.742 1.128 3.271 1.00 0.00 C ATOM 80 C LYS A 6 -2.150 -0.146 2.659 1.00 0.00 C ATOM 81 O LYS A 6 -1.203 -0.712 3.170 1.00 0.00 O ATOM 82 CB LYS A 6 -3.640 0.787 4.461 1.00 0.00 C ATOM 83 CG LYS A 6 -2.898 1.091 5.766 1.00 0.00 C ATOM 84 CD LYS A 6 -3.908 1.458 6.855 1.00 0.00 C ATOM 85 CE LYS A 6 -4.727 0.221 7.233 1.00 0.00 C ATOM 86 NZ LYS A 6 -4.159 -0.235 8.531 1.00 0.00 N ATOM 0 H LYS A 6 -4.623 1.806 2.539 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.913 1.769 3.571 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.562 1.366 4.412 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.922 -0.265 4.427 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.314 0.224 6.075 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.196 1.911 5.615 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.388 1.845 7.732 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.568 2.250 6.501 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.786 0.463 7.329 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.645 -0.555 6.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.670 -1.081 8.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.152 -0.464 8.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.258 0.521 9.238 1.00 0.00 H new ATOM 100 N LEU A 7 -2.705 -0.598 1.557 1.00 0.00 N ATOM 101 CA LEU A 7 -2.186 -1.822 0.905 1.00 0.00 C ATOM 102 C LEU A 7 -1.265 -1.435 -0.263 1.00 0.00 C ATOM 103 O LEU A 7 -0.361 -2.164 -0.623 1.00 0.00 O ATOM 104 CB LEU A 7 -3.447 -2.577 0.439 1.00 0.00 C ATOM 105 CG LEU A 7 -3.661 -2.423 -1.071 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.823 -3.464 -1.814 1.00 0.00 C ATOM 107 CD2 LEU A 7 -5.142 -2.633 -1.400 1.00 0.00 C ATOM 0 H LEU A 7 -3.498 -0.162 1.087 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.583 -2.446 1.564 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.354 -3.634 0.690 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.319 -2.198 0.973 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.357 -1.423 -1.381 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.975 -3.355 -2.888 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.769 -3.317 -1.580 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.127 -4.464 -1.505 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.295 -2.524 -2.474 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.445 -3.633 -1.090 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.741 -1.892 -0.871 1.00 0.00 H new ATOM 119 N MET A 8 -1.495 -0.288 -0.851 1.00 0.00 N ATOM 120 CA MET A 8 -0.647 0.159 -1.988 1.00 0.00 C ATOM 121 C MET A 8 0.636 0.806 -1.459 1.00 0.00 C ATOM 122 O MET A 8 1.730 0.410 -1.808 1.00 0.00 O ATOM 123 CB MET A 8 -1.497 1.185 -2.739 1.00 0.00 C ATOM 124 CG MET A 8 -0.797 1.572 -4.044 1.00 0.00 C ATOM 125 SD MET A 8 -2.036 1.946 -5.309 1.00 0.00 S ATOM 126 CE MET A 8 -2.383 3.645 -4.792 1.00 0.00 C ATOM 0 H MET A 8 -2.239 0.359 -0.588 1.00 0.00 H new ATOM 0 HA MET A 8 -0.347 -0.667 -2.633 1.00 0.00 H new ATOM 0 HB2 MET A 8 -2.482 0.771 -2.952 1.00 0.00 H new ATOM 0 HB3 MET A 8 -1.650 2.069 -2.120 1.00 0.00 H new ATOM 0 HG2 MET A 8 -0.155 2.438 -3.881 1.00 0.00 H new ATOM 0 HG3 MET A 8 -0.154 0.758 -4.379 1.00 0.00 H new ATOM 0 HE1 MET A 8 -3.137 4.079 -5.449 1.00 0.00 H new ATOM 0 HE2 MET A 8 -2.752 3.645 -3.766 1.00 0.00 H new ATOM 0 HE3 MET A 8 -1.469 4.236 -4.849 1.00 0.00 H new ATOM 136 N LYS A 9 0.506 1.796 -0.613 1.00 0.00 N ATOM 137 CA LYS A 9 1.717 2.469 -0.050 1.00 0.00 C ATOM 138 C LYS A 9 2.668 1.426 0.540 1.00 0.00 C ATOM 139 O LYS A 9 3.866 1.622 0.590 1.00 0.00 O ATOM 140 CB LYS A 9 1.184 3.391 1.048 1.00 0.00 C ATOM 141 CG LYS A 9 1.093 4.826 0.519 1.00 0.00 C ATOM 142 CD LYS A 9 -0.299 5.393 0.810 1.00 0.00 C ATOM 143 CE LYS A 9 -0.311 6.896 0.522 1.00 0.00 C ATOM 144 NZ LYS A 9 -0.234 7.545 1.860 1.00 0.00 N ATOM 0 H LYS A 9 -0.386 2.168 -0.287 1.00 0.00 H new ATOM 0 HA LYS A 9 2.276 3.020 -0.807 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.202 3.051 1.376 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.841 3.355 1.917 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.855 5.447 0.990 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.286 4.842 -0.554 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.044 4.889 0.195 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.567 5.210 1.850 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.532 7.184 -0.106 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.218 7.189 -0.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.238 8.579 1.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.053 7.257 2.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.642 7.253 2.338 1.00 0.00 H new ATOM 158 N ALA A 10 2.139 0.316 0.980 1.00 0.00 N ATOM 159 CA ALA A 10 3.008 -0.745 1.558 1.00 0.00 C ATOM 160 C ALA A 10 3.986 -1.252 0.496 1.00 0.00 C ATOM 161 O ALA A 10 5.143 -1.499 0.770 1.00 0.00 O ATOM 162 CB ALA A 10 2.051 -1.860 1.979 1.00 0.00 C ATOM 0 H ALA A 10 1.142 0.100 0.963 1.00 0.00 H new ATOM 0 HA ALA A 10 3.602 -0.383 2.397 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.619 -2.681 2.416 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.345 -1.475 2.715 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.505 -2.220 1.107 1.00 0.00 H new ATOM 168 N PHE A 11 3.527 -1.404 -0.717 1.00 0.00 N ATOM 169 CA PHE A 11 4.421 -1.889 -1.801 1.00 0.00 C ATOM 170 C PHE A 11 5.310 -0.745 -2.303 1.00 0.00 C ATOM 171 O PHE A 11 6.283 -0.964 -2.997 1.00 0.00 O ATOM 172 CB PHE A 11 3.476 -2.342 -2.920 1.00 0.00 C ATOM 173 CG PHE A 11 2.372 -3.230 -2.378 1.00 0.00 C ATOM 174 CD1 PHE A 11 2.569 -3.992 -1.218 1.00 0.00 C ATOM 175 CD2 PHE A 11 1.144 -3.286 -3.048 1.00 0.00 C ATOM 176 CE1 PHE A 11 1.538 -4.806 -0.731 1.00 0.00 C ATOM 177 CE2 PHE A 11 0.115 -4.099 -2.562 1.00 0.00 C ATOM 178 CZ PHE A 11 0.312 -4.860 -1.403 1.00 0.00 C ATOM 0 H PHE A 11 2.567 -1.212 -1.002 1.00 0.00 H new ATOM 0 HA PHE A 11 5.079 -2.690 -1.463 1.00 0.00 H new ATOM 0 HB2 PHE A 11 3.039 -1.470 -3.406 1.00 0.00 H new ATOM 0 HB3 PHE A 11 4.040 -2.882 -3.680 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.516 -3.952 -0.700 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.991 -2.700 -3.942 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.690 -5.392 0.163 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.832 -4.140 -3.080 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.482 -5.488 -1.028 1.00 0.00 H new ATOM 188 N GLU A 12 4.974 0.474 -1.965 1.00 0.00 N ATOM 189 CA GLU A 12 5.789 1.632 -2.436 1.00 0.00 C ATOM 190 C GLU A 12 6.767 2.088 -1.348 1.00 0.00 C ATOM 191 O GLU A 12 7.922 2.354 -1.619 1.00 0.00 O ATOM 192 CB GLU A 12 4.769 2.734 -2.734 1.00 0.00 C ATOM 193 CG GLU A 12 5.030 3.311 -4.127 1.00 0.00 C ATOM 194 CD GLU A 12 3.781 4.046 -4.617 1.00 0.00 C ATOM 195 OE1 GLU A 12 2.739 3.415 -4.698 1.00 0.00 O ATOM 196 OE2 GLU A 12 3.885 5.228 -4.901 1.00 0.00 O ATOM 0 H GLU A 12 4.171 0.716 -1.384 1.00 0.00 H new ATOM 0 HA GLU A 12 6.392 1.379 -3.308 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.757 2.332 -2.680 1.00 0.00 H new ATOM 0 HB3 GLU A 12 4.840 3.522 -1.984 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.878 3.995 -4.096 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.290 2.511 -4.821 1.00 0.00 H new ATOM 203 N SER A 13 6.317 2.199 -0.127 1.00 0.00 N ATOM 204 CA SER A 13 7.227 2.653 0.959 1.00 0.00 C ATOM 205 C SER A 13 7.541 1.513 1.934 1.00 0.00 C ATOM 206 O SER A 13 8.498 1.577 2.681 1.00 0.00 O ATOM 207 CB SER A 13 6.470 3.776 1.669 1.00 0.00 C ATOM 208 OG SER A 13 7.340 4.883 1.858 1.00 0.00 O ATOM 0 H SER A 13 5.361 1.995 0.163 1.00 0.00 H new ATOM 0 HA SER A 13 8.186 2.988 0.565 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.604 4.076 1.079 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.095 3.426 2.630 1.00 0.00 H new ATOM 0 HG SER A 13 6.857 5.605 2.311 1.00 0.00 H new