USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 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 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 74:sc= 1.13 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N GLY A 6 2.308 -16.131 -3.261 1.00 0.00 N ATOM 54 CA GLY A 6 1.481 -14.888 -3.417 1.00 0.00 C ATOM 55 C GLY A 6 1.570 -14.086 -2.109 1.00 0.00 C ATOM 56 O GLY A 6 1.473 -12.875 -2.087 1.00 0.00 O ATOM 0 HA2 GLY A 6 1.844 -14.292 -4.254 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.445 -15.146 -3.635 1.00 0.00 H new ATOM 60 N ALA A 7 1.754 -14.788 -1.025 1.00 0.00 N ATOM 61 CA ALA A 7 1.858 -14.159 0.324 1.00 0.00 C ATOM 62 C ALA A 7 3.086 -13.246 0.421 1.00 0.00 C ATOM 63 O ALA A 7 3.092 -12.271 1.146 1.00 0.00 O ATOM 64 CB ALA A 7 2.061 -15.290 1.334 1.00 0.00 C ATOM 0 H ALA A 7 1.839 -15.804 -1.018 1.00 0.00 H new ATOM 0 HA ALA A 7 0.960 -13.571 0.512 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.142 -14.872 2.337 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.211 -15.972 1.293 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.974 -15.834 1.093 1.00 0.00 H new ATOM 70 N LEU A 8 4.132 -13.565 -0.294 1.00 0.00 N ATOM 71 CA LEU A 8 5.377 -12.736 -0.243 1.00 0.00 C ATOM 72 C LEU A 8 5.194 -11.450 -1.062 1.00 0.00 C ATOM 73 O LEU A 8 5.495 -10.372 -0.585 1.00 0.00 O ATOM 74 CB LEU A 8 6.559 -13.560 -0.809 1.00 0.00 C ATOM 75 CG LEU A 8 7.141 -14.485 0.273 1.00 0.00 C ATOM 76 CD1 LEU A 8 6.042 -15.392 0.844 1.00 0.00 C ATOM 77 CD2 LEU A 8 8.250 -15.345 -0.345 1.00 0.00 C ATOM 0 H LEU A 8 4.180 -14.371 -0.917 1.00 0.00 H new ATOM 0 HA LEU A 8 5.585 -12.460 0.791 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.222 -14.153 -1.659 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.335 -12.888 -1.177 1.00 0.00 H new ATOM 0 HG LEU A 8 7.550 -13.879 1.082 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.467 -16.042 1.609 1.00 0.00 H new ATOM 0 HD12 LEU A 8 5.256 -14.778 1.285 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.621 -16.001 0.044 1.00 0.00 H new ATOM 0 HD21 LEU A 8 8.667 -16.003 0.417 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.836 -15.945 -1.156 1.00 0.00 H new ATOM 0 HD23 LEU A 8 9.036 -14.699 -0.736 1.00 0.00 H new ATOM 89 N PHE A 9 4.663 -11.533 -2.260 1.00 0.00 N ATOM 90 CA PHE A 9 4.447 -10.254 -3.008 1.00 0.00 C ATOM 91 C PHE A 9 3.421 -9.438 -2.217 1.00 0.00 C ATOM 92 O PHE A 9 3.607 -8.255 -2.020 1.00 0.00 O ATOM 93 CB PHE A 9 3.918 -10.478 -4.428 1.00 0.00 C ATOM 94 CG PHE A 9 4.943 -11.251 -5.232 1.00 0.00 C ATOM 95 CD1 PHE A 9 4.917 -12.654 -5.237 1.00 0.00 C ATOM 96 CD2 PHE A 9 5.919 -10.569 -5.972 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.866 -13.368 -5.981 1.00 0.00 C ATOM 98 CE2 PHE A 9 6.866 -11.285 -6.713 1.00 0.00 C ATOM 99 CZ PHE A 9 6.839 -12.685 -6.718 1.00 0.00 C ATOM 0 H PHE A 9 4.381 -12.390 -2.735 1.00 0.00 H new ATOM 0 HA PHE A 9 5.404 -9.741 -3.106 1.00 0.00 H new ATOM 0 HB2 PHE A 9 2.977 -11.027 -4.395 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.712 -9.520 -4.906 1.00 0.00 H new ATOM 0 HD1 PHE A 9 4.167 -13.183 -4.668 1.00 0.00 H new ATOM 0 HD2 PHE A 9 5.940 -9.489 -5.970 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.846 -14.448 -5.985 1.00 0.00 H new ATOM 0 HE2 PHE A 9 7.618 -10.758 -7.281 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.569 -13.237 -7.291 1.00 0.00 H new ATOM 109 N LEU A 10 2.338 -10.016 -1.774 1.00 0.00 N ATOM 110 CA LEU A 10 1.326 -9.210 -1.026 1.00 0.00 C ATOM 111 C LEU A 10 1.985 -8.518 0.175 1.00 0.00 C ATOM 112 O LEU A 10 1.740 -7.361 0.450 1.00 0.00 O ATOM 113 CB LEU A 10 0.198 -10.147 -0.553 1.00 0.00 C ATOM 114 CG LEU A 10 -0.799 -9.417 0.374 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.325 -8.132 -0.293 1.00 0.00 C ATOM 116 CD2 LEU A 10 -1.973 -10.361 0.673 1.00 0.00 C ATOM 0 H LEU A 10 2.109 -11.003 -1.895 1.00 0.00 H new ATOM 0 HA LEU A 10 0.912 -8.440 -1.677 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.333 -10.543 -1.418 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.629 -10.998 -0.026 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.292 -9.138 1.298 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.025 -7.634 0.378 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.490 -7.465 -0.506 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.832 -8.387 -1.224 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.686 -9.859 1.327 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.466 -10.635 -0.260 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.601 -11.260 1.164 1.00 0.00 H new ATOM 128 N GLY A 11 2.804 -9.225 0.899 1.00 0.00 N ATOM 129 CA GLY A 11 3.464 -8.630 2.094 1.00 0.00 C ATOM 130 C GLY A 11 4.193 -7.324 1.744 1.00 0.00 C ATOM 131 O GLY A 11 4.077 -6.350 2.461 1.00 0.00 O ATOM 0 H GLY A 11 3.047 -10.198 0.713 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.717 -8.436 2.864 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.174 -9.344 2.511 1.00 0.00 H new ATOM 135 N PHE A 12 4.963 -7.277 0.680 1.00 0.00 N ATOM 136 CA PHE A 12 5.713 -6.018 0.334 1.00 0.00 C ATOM 137 C PHE A 12 4.895 -5.073 -0.559 1.00 0.00 C ATOM 138 O PHE A 12 4.982 -3.867 -0.426 1.00 0.00 O ATOM 139 CB PHE A 12 7.015 -6.362 -0.404 1.00 0.00 C ATOM 140 CG PHE A 12 7.878 -5.120 -0.534 1.00 0.00 C ATOM 141 CD1 PHE A 12 7.673 -4.232 -1.597 1.00 0.00 C ATOM 142 CD2 PHE A 12 8.880 -4.854 0.413 1.00 0.00 C ATOM 143 CE1 PHE A 12 8.466 -3.084 -1.717 1.00 0.00 C ATOM 144 CE2 PHE A 12 9.672 -3.706 0.292 1.00 0.00 C ATOM 145 CZ PHE A 12 9.466 -2.821 -0.772 1.00 0.00 C ATOM 0 H PHE A 12 5.106 -8.054 0.035 1.00 0.00 H new ATOM 0 HA PHE A 12 5.920 -5.513 1.278 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.557 -7.137 0.138 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.788 -6.763 -1.392 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.902 -4.433 -2.326 1.00 0.00 H new ATOM 0 HD2 PHE A 12 9.040 -5.536 1.235 1.00 0.00 H new ATOM 0 HE1 PHE A 12 8.307 -2.401 -2.538 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.443 -3.503 1.021 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.078 -1.936 -0.865 1.00 0.00 H new ATOM 155 N LEU A 13 4.106 -5.589 -1.464 1.00 0.00 N ATOM 156 CA LEU A 13 3.301 -4.686 -2.345 1.00 0.00 C ATOM 157 C LEU A 13 2.284 -3.925 -1.481 1.00 0.00 C ATOM 158 O LEU A 13 1.698 -2.950 -1.909 1.00 0.00 O ATOM 159 CB LEU A 13 2.571 -5.529 -3.426 1.00 0.00 C ATOM 160 CG LEU A 13 3.454 -5.761 -4.690 1.00 0.00 C ATOM 161 CD1 LEU A 13 3.493 -4.501 -5.581 1.00 0.00 C ATOM 162 CD2 LEU A 13 4.895 -6.164 -4.298 1.00 0.00 C ATOM 0 H LEU A 13 3.983 -6.587 -1.632 1.00 0.00 H new ATOM 0 HA LEU A 13 3.954 -3.971 -2.845 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.287 -6.492 -3.002 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.650 -5.024 -3.717 1.00 0.00 H new ATOM 0 HG LEU A 13 3.002 -6.577 -5.254 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.116 -4.692 -6.455 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.482 -4.252 -5.904 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.909 -3.668 -5.015 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.487 -6.319 -5.200 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.345 -5.371 -3.700 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.870 -7.086 -3.717 1.00 0.00 H new ATOM 174 N GLY A 14 2.069 -4.367 -0.270 1.00 0.00 N ATOM 175 CA GLY A 14 1.089 -3.678 0.622 1.00 0.00 C ATOM 176 C GLY A 14 1.689 -2.370 1.141 1.00 0.00 C ATOM 177 O GLY A 14 1.014 -1.366 1.256 1.00 0.00 O ATOM 0 H GLY A 14 2.531 -5.178 0.141 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.168 -3.474 0.076 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.827 -4.326 1.459 1.00 0.00 H new ATOM 181 N ALA A 15 2.951 -2.381 1.475 1.00 0.00 N ATOM 182 CA ALA A 15 3.640 -1.173 2.013 1.00 0.00 C ATOM 183 C ALA A 15 3.513 -0.010 1.023 1.00 0.00 C ATOM 184 O ALA A 15 3.495 1.145 1.400 1.00 0.00 O ATOM 185 CB ALA A 15 5.115 -1.540 2.174 1.00 0.00 C ATOM 0 H ALA A 15 3.550 -3.202 1.395 1.00 0.00 H new ATOM 0 HA ALA A 15 3.198 -0.867 2.961 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.662 -0.683 2.567 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.208 -2.378 2.865 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.528 -1.821 1.205 1.00 0.00 H new ATOM 191 N ALA A 16 3.467 -0.313 -0.244 1.00 0.00 N ATOM 192 CA ALA A 16 3.390 0.741 -1.296 1.00 0.00 C ATOM 193 C ALA A 16 2.111 1.569 -1.162 1.00 0.00 C ATOM 194 O ALA A 16 2.152 2.784 -1.171 1.00 0.00 O ATOM 195 CB ALA A 16 3.444 0.039 -2.654 1.00 0.00 C ATOM 0 H ALA A 16 3.480 -1.268 -0.603 1.00 0.00 H new ATOM 0 HA ALA A 16 4.223 1.436 -1.191 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.390 0.782 -3.450 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.378 -0.517 -2.739 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.603 -0.649 -2.742 1.00 0.00 H new ATOM 201 N GLY A 17 0.974 0.937 -1.059 1.00 0.00 N ATOM 202 CA GLY A 17 -0.296 1.708 -0.949 1.00 0.00 C ATOM 203 C GLY A 17 -0.362 2.487 0.366 1.00 0.00 C ATOM 204 O GLY A 17 -0.868 3.589 0.443 1.00 0.00 O ATOM 0 H GLY A 17 0.870 -0.078 -1.046 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.378 2.399 -1.788 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.144 1.027 -1.013 1.00 0.00 H new ATOM 208 N SER A 18 0.111 1.863 1.409 1.00 0.00 N ATOM 209 CA SER A 18 0.065 2.460 2.776 1.00 0.00 C ATOM 210 C SER A 18 1.036 3.633 2.938 1.00 0.00 C ATOM 211 O SER A 18 0.867 4.498 3.776 1.00 0.00 O ATOM 212 CB SER A 18 0.503 1.368 3.749 1.00 0.00 C ATOM 213 OG SER A 18 0.513 1.894 5.072 1.00 0.00 O ATOM 0 H SER A 18 0.540 0.938 1.370 1.00 0.00 H new ATOM 0 HA SER A 18 -0.944 2.830 2.959 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.176 0.517 3.689 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.495 1.004 3.482 1.00 0.00 H new ATOM 0 HG SER A 18 0.792 1.195 5.700 1.00 0.00 H new ATOM 219 N THR A 19 2.059 3.650 2.125 1.00 0.00 N ATOM 220 CA THR A 19 3.088 4.734 2.172 1.00 0.00 C ATOM 221 C THR A 19 2.654 5.887 1.264 1.00 0.00 C ATOM 222 O THR A 19 2.838 7.047 1.576 1.00 0.00 O ATOM 223 CB THR A 19 4.412 4.145 1.681 1.00 0.00 C ATOM 224 OG1 THR A 19 4.733 2.996 2.455 1.00 0.00 O ATOM 225 CG2 THR A 19 5.523 5.187 1.828 1.00 0.00 C ATOM 0 H THR A 19 2.229 2.941 1.412 1.00 0.00 H new ATOM 0 HA THR A 19 3.202 5.116 3.186 1.00 0.00 H new ATOM 0 HB THR A 19 4.318 3.864 0.632 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.151 2.252 2.193 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.465 4.766 1.478 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.277 6.068 1.235 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.619 5.471 2.876 1.00 0.00 H new ATOM 233 N MET A 20 2.091 5.565 0.130 1.00 0.00 N ATOM 234 CA MET A 20 1.646 6.610 -0.840 1.00 0.00 C ATOM 235 C MET A 20 0.334 7.237 -0.368 1.00 0.00 C ATOM 236 O MET A 20 -0.084 8.270 -0.852 1.00 0.00 O ATOM 237 CB MET A 20 1.453 5.933 -2.201 1.00 0.00 C ATOM 238 CG MET A 20 2.802 5.439 -2.735 1.00 0.00 C ATOM 239 SD MET A 20 3.816 6.857 -3.225 1.00 0.00 S ATOM 240 CE MET A 20 5.007 5.947 -4.238 1.00 0.00 C ATOM 0 H MET A 20 1.918 4.606 -0.171 1.00 0.00 H new ATOM 0 HA MET A 20 2.390 7.403 -0.916 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.761 5.096 -2.106 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.008 6.635 -2.906 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.317 4.858 -1.970 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.647 4.778 -3.587 1.00 0.00 H new ATOM 0 HE1 MET A 20 5.740 6.641 -4.649 1.00 0.00 H new ATOM 0 HE2 MET A 20 5.515 5.204 -3.623 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.484 5.447 -5.053 1.00 0.00 H new