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 -30:sc= 0.119 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 -9.241 -0.340 3.162 1.00 0.00 N ATOM 31 CA THR A 3 -7.784 -0.127 3.446 1.00 0.00 C ATOM 32 C THR A 3 -6.942 -0.406 2.199 1.00 0.00 C ATOM 33 O THR A 3 -5.906 -1.037 2.264 1.00 0.00 O ATOM 34 CB THR A 3 -7.438 -1.115 4.565 1.00 0.00 C ATOM 35 OG1 THR A 3 -7.631 -2.445 4.107 1.00 0.00 O ATOM 36 CG2 THR A 3 -8.334 -0.854 5.778 1.00 0.00 C ATOM 0 HA THR A 3 -7.576 0.903 3.737 1.00 0.00 H new ATOM 0 HB THR A 3 -6.395 -0.981 4.852 1.00 0.00 H new ATOM 0 HG1 THR A 3 -8.347 -2.460 3.438 1.00 0.00 H new ATOM 0 HG21 THR A 3 -8.086 -1.558 6.572 1.00 0.00 H new ATOM 0 HG22 THR A 3 -8.177 0.164 6.134 1.00 0.00 H new ATOM 0 HG23 THR A 3 -9.378 -0.982 5.493 1.00 0.00 H new ATOM 44 N LEU A 4 -7.384 0.064 1.065 1.00 0.00 N ATOM 45 CA LEU A 4 -6.616 -0.167 -0.187 1.00 0.00 C ATOM 46 C LEU A 4 -5.329 0.654 -0.173 1.00 0.00 C ATOM 47 O LEU A 4 -4.251 0.134 -0.382 1.00 0.00 O ATOM 48 CB LEU A 4 -7.539 0.289 -1.318 1.00 0.00 C ATOM 49 CG LEU A 4 -8.647 -0.746 -1.521 1.00 0.00 C ATOM 50 CD1 LEU A 4 -9.890 -0.058 -2.087 1.00 0.00 C ATOM 51 CD2 LEU A 4 -8.168 -1.818 -2.502 1.00 0.00 C ATOM 0 H LEU A 4 -8.245 0.599 0.953 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.324 -1.211 -0.305 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.973 1.260 -1.078 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -6.969 0.413 -2.239 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.891 -1.209 -0.565 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -10.680 -0.795 -2.232 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -10.231 0.707 -1.390 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.646 0.405 -3.043 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.957 -2.556 -2.648 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.924 -1.354 -3.458 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.281 -2.309 -2.100 1.00 0.00 H new ATOM 63 N GLU A 5 -5.424 1.933 0.079 1.00 0.00 N ATOM 64 CA GLU A 5 -4.191 2.771 0.112 1.00 0.00 C ATOM 65 C GLU A 5 -3.223 2.205 1.145 1.00 0.00 C ATOM 66 O GLU A 5 -2.026 2.173 0.937 1.00 0.00 O ATOM 67 CB GLU A 5 -4.658 4.173 0.509 1.00 0.00 C ATOM 68 CG GLU A 5 -4.683 5.074 -0.728 1.00 0.00 C ATOM 69 CD GLU A 5 -5.059 6.498 -0.314 1.00 0.00 C ATOM 70 OE1 GLU A 5 -5.915 6.639 0.543 1.00 0.00 O ATOM 71 OE2 GLU A 5 -4.485 7.424 -0.862 1.00 0.00 O ATOM 0 H GLU A 5 -6.296 2.430 0.262 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.671 2.789 -0.846 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.651 4.124 0.956 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.990 4.590 1.262 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.707 5.071 -1.213 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.401 4.693 -1.454 1.00 0.00 H new ATOM 78 N LYS A 6 -3.738 1.728 2.243 1.00 0.00 N ATOM 79 CA LYS A 6 -2.853 1.129 3.271 1.00 0.00 C ATOM 80 C LYS A 6 -2.197 -0.131 2.698 1.00 0.00 C ATOM 81 O LYS A 6 -1.262 -0.667 3.260 1.00 0.00 O ATOM 82 CB LYS A 6 -3.778 0.770 4.436 1.00 0.00 C ATOM 83 CG LYS A 6 -3.058 1.025 5.765 1.00 0.00 C ATOM 84 CD LYS A 6 -3.155 -0.218 6.657 1.00 0.00 C ATOM 85 CE LYS A 6 -3.915 0.127 7.940 1.00 0.00 C ATOM 86 NZ LYS A 6 -5.345 -0.147 7.625 1.00 0.00 N ATOM 0 H LYS A 6 -4.732 1.728 2.470 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.056 1.802 3.586 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.690 1.365 4.385 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.076 -0.276 4.368 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.012 1.271 5.581 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.502 1.882 6.271 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.666 -1.021 6.125 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.157 -0.582 6.901 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.572 -0.480 8.778 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.765 1.170 8.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.931 0.066 8.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.646 0.450 6.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.458 -1.149 7.369 1.00 0.00 H new ATOM 100 N LEU A 7 -2.688 -0.608 1.578 1.00 0.00 N ATOM 101 CA LEU A 7 -2.105 -1.828 0.969 1.00 0.00 C ATOM 102 C LEU A 7 -1.204 -1.447 -0.216 1.00 0.00 C ATOM 103 O LEU A 7 -0.302 -2.176 -0.583 1.00 0.00 O ATOM 104 CB LEU A 7 -3.327 -2.661 0.534 1.00 0.00 C ATOM 105 CG LEU A 7 -3.531 -2.597 -0.985 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.612 -3.609 -1.668 1.00 0.00 C ATOM 107 CD2 LEU A 7 -4.990 -2.929 -1.319 1.00 0.00 C ATOM 0 H LEU A 7 -3.469 -0.198 1.065 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.468 -2.391 1.651 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.192 -3.698 0.842 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.220 -2.293 1.039 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.294 -1.594 -1.340 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.758 -3.563 -2.747 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.574 -3.375 -1.432 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.848 -4.612 -1.313 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.136 -2.884 -2.398 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.226 -3.932 -0.963 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.648 -2.208 -0.834 1.00 0.00 H new ATOM 119 N MET A 8 -1.447 -0.310 -0.816 1.00 0.00 N ATOM 120 CA MET A 8 -0.616 0.123 -1.971 1.00 0.00 C ATOM 121 C MET A 8 0.649 0.821 -1.474 1.00 0.00 C ATOM 122 O MET A 8 1.755 0.438 -1.804 1.00 0.00 O ATOM 123 CB MET A 8 -1.496 1.098 -2.754 1.00 0.00 C ATOM 124 CG MET A 8 -0.799 1.478 -4.062 1.00 0.00 C ATOM 125 SD MET A 8 -1.508 3.015 -4.700 1.00 0.00 S ATOM 126 CE MET A 8 -0.808 2.916 -6.365 1.00 0.00 C ATOM 0 H MET A 8 -2.189 0.338 -0.552 1.00 0.00 H new ATOM 0 HA MET A 8 -0.296 -0.717 -2.588 1.00 0.00 H new ATOM 0 HB2 MET A 8 -2.464 0.642 -2.964 1.00 0.00 H new ATOM 0 HB3 MET A 8 -1.687 1.991 -2.159 1.00 0.00 H new ATOM 0 HG2 MET A 8 0.271 1.601 -3.894 1.00 0.00 H new ATOM 0 HG3 MET A 8 -0.917 0.679 -4.794 1.00 0.00 H new ATOM 0 HE1 MET A 8 -1.124 3.783 -6.945 1.00 0.00 H new ATOM 0 HE2 MET A 8 0.280 2.898 -6.302 1.00 0.00 H new ATOM 0 HE3 MET A 8 -1.158 2.006 -6.853 1.00 0.00 H new ATOM 136 N LYS A 9 0.492 1.841 -0.671 1.00 0.00 N ATOM 137 CA LYS A 9 1.680 2.570 -0.134 1.00 0.00 C ATOM 138 C LYS A 9 2.657 1.576 0.509 1.00 0.00 C ATOM 139 O LYS A 9 3.841 1.829 0.601 1.00 0.00 O ATOM 140 CB LYS A 9 1.096 3.545 0.903 1.00 0.00 C ATOM 141 CG LYS A 9 2.100 3.800 2.034 1.00 0.00 C ATOM 142 CD LYS A 9 1.887 2.766 3.145 1.00 0.00 C ATOM 143 CE LYS A 9 1.517 3.480 4.448 1.00 0.00 C ATOM 144 NZ LYS A 9 1.407 2.396 5.462 1.00 0.00 N ATOM 0 H LYS A 9 -0.411 2.202 -0.363 1.00 0.00 H new ATOM 0 HA LYS A 9 2.245 3.096 -0.903 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.839 4.487 0.419 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.173 3.136 1.315 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.119 3.736 1.652 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.971 4.807 2.430 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.096 2.071 2.862 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.793 2.177 3.286 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.278 4.208 4.729 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.578 4.024 4.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.155 2.807 6.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.671 1.722 5.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.318 1.901 5.541 1.00 0.00 H new ATOM 158 N ALA A 10 2.166 0.448 0.947 1.00 0.00 N ATOM 159 CA ALA A 10 3.062 -0.561 1.575 1.00 0.00 C ATOM 160 C ALA A 10 4.016 -1.142 0.529 1.00 0.00 C ATOM 161 O ALA A 10 5.182 -1.361 0.793 1.00 0.00 O ATOM 162 CB ALA A 10 2.127 -1.646 2.105 1.00 0.00 C ATOM 0 H ALA A 10 1.182 0.183 0.896 1.00 0.00 H new ATOM 0 HA ALA A 10 3.678 -0.131 2.365 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.714 -2.430 2.584 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.440 -1.211 2.831 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.559 -2.072 1.278 1.00 0.00 H new ATOM 168 N PHE A 11 3.527 -1.395 -0.656 1.00 0.00 N ATOM 169 CA PHE A 11 4.398 -1.964 -1.721 1.00 0.00 C ATOM 170 C PHE A 11 5.363 -0.899 -2.250 1.00 0.00 C ATOM 171 O PHE A 11 6.327 -1.204 -2.924 1.00 0.00 O ATOM 172 CB PHE A 11 3.434 -2.396 -2.830 1.00 0.00 C ATOM 173 CG PHE A 11 2.367 -3.329 -2.288 1.00 0.00 C ATOM 174 CD1 PHE A 11 2.574 -4.045 -1.099 1.00 0.00 C ATOM 175 CD2 PHE A 11 1.163 -3.475 -2.988 1.00 0.00 C ATOM 176 CE1 PHE A 11 1.578 -4.902 -0.616 1.00 0.00 C ATOM 177 CE2 PHE A 11 0.169 -4.333 -2.504 1.00 0.00 C ATOM 178 CZ PHE A 11 0.376 -5.046 -1.318 1.00 0.00 C ATOM 0 H PHE A 11 2.559 -1.231 -0.931 1.00 0.00 H new ATOM 0 HA PHE A 11 5.005 -2.791 -1.353 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.964 -1.517 -3.271 1.00 0.00 H new ATOM 0 HB3 PHE A 11 3.988 -2.894 -3.625 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.501 -3.935 -0.557 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.001 -2.925 -3.903 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.737 -5.453 0.299 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.758 -4.445 -3.046 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.392 -5.707 -0.944 1.00 0.00 H new ATOM 188 N GLU A 12 5.109 0.350 -1.960 1.00 0.00 N ATOM 189 CA GLU A 12 6.010 1.429 -2.459 1.00 0.00 C ATOM 190 C GLU A 12 6.861 1.987 -1.315 1.00 0.00 C ATOM 191 O GLU A 12 8.044 2.222 -1.469 1.00 0.00 O ATOM 192 CB GLU A 12 5.069 2.508 -3.004 1.00 0.00 C ATOM 193 CG GLU A 12 5.465 2.854 -4.443 1.00 0.00 C ATOM 194 CD GLU A 12 4.208 3.158 -5.259 1.00 0.00 C ATOM 195 OE1 GLU A 12 3.546 2.217 -5.665 1.00 0.00 O ATOM 196 OE2 GLU A 12 3.927 4.328 -5.464 1.00 0.00 O ATOM 0 H GLU A 12 4.318 0.669 -1.400 1.00 0.00 H new ATOM 0 HA GLU A 12 6.703 1.068 -3.219 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.038 2.155 -2.974 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.119 3.399 -2.378 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.133 3.715 -4.450 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.010 2.023 -4.891 1.00 0.00 H new ATOM 203 N SER A 13 6.267 2.211 -0.175 1.00 0.00 N ATOM 204 CA SER A 13 7.036 2.760 0.973 1.00 0.00 C ATOM 205 C SER A 13 7.427 1.649 1.951 1.00 0.00 C ATOM 206 O SER A 13 8.358 1.787 2.719 1.00 0.00 O ATOM 207 CB SER A 13 6.092 3.758 1.642 1.00 0.00 C ATOM 208 OG SER A 13 6.857 4.775 2.275 1.00 0.00 O ATOM 0 H SER A 13 5.279 2.036 0.009 1.00 0.00 H new ATOM 0 HA SER A 13 7.967 3.227 0.651 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.424 4.197 0.901 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.465 3.249 2.374 1.00 0.00 H new ATOM 0 HG SER A 13 6.255 5.418 2.704 1.00 0.00 H new