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 -36:sc= 0.355 USER MOD Single : A 19 THR OG1 : rot -108:sc= 1.1 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N GLY A 6 2.318 -15.923 -3.219 1.00 0.00 N ATOM 54 CA GLY A 6 1.432 -14.721 -3.330 1.00 0.00 C ATOM 55 C GLY A 6 1.534 -13.927 -2.017 1.00 0.00 C ATOM 56 O GLY A 6 1.465 -12.714 -1.993 1.00 0.00 O ATOM 0 HA2 GLY A 6 1.736 -14.101 -4.174 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.401 -15.024 -3.512 1.00 0.00 H new ATOM 60 N ALA A 7 1.694 -14.631 -0.927 1.00 0.00 N ATOM 61 CA ALA A 7 1.802 -13.991 0.419 1.00 0.00 C ATOM 62 C ALA A 7 3.053 -13.105 0.506 1.00 0.00 C ATOM 63 O ALA A 7 3.086 -12.123 1.220 1.00 0.00 O ATOM 64 CB ALA A 7 1.965 -15.119 1.452 1.00 0.00 C ATOM 0 H ALA A 7 1.756 -15.649 -0.913 1.00 0.00 H new ATOM 0 HA ALA A 7 0.917 -13.381 0.599 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.047 -14.689 2.450 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.098 -15.778 1.411 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.866 -15.690 1.228 1.00 0.00 H new ATOM 70 N LEU A 8 4.086 -13.459 -0.212 1.00 0.00 N ATOM 71 CA LEU A 8 5.353 -12.669 -0.180 1.00 0.00 C ATOM 72 C LEU A 8 5.197 -11.397 -1.020 1.00 0.00 C ATOM 73 O LEU A 8 5.506 -10.313 -0.560 1.00 0.00 O ATOM 74 CB LEU A 8 6.502 -13.535 -0.746 1.00 0.00 C ATOM 75 CG LEU A 8 7.007 -14.532 0.317 1.00 0.00 C ATOM 76 CD1 LEU A 8 5.838 -15.363 0.873 1.00 0.00 C ATOM 77 CD2 LEU A 8 8.043 -15.463 -0.325 1.00 0.00 C ATOM 0 H LEU A 8 4.106 -14.272 -0.827 1.00 0.00 H new ATOM 0 HA LEU A 8 5.580 -12.385 0.847 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.156 -14.078 -1.626 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.322 -12.894 -1.069 1.00 0.00 H new ATOM 0 HG LEU A 8 7.461 -13.980 1.140 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.212 -16.061 1.622 1.00 0.00 H new ATOM 0 HD12 LEU A 8 5.105 -14.699 1.330 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.368 -15.918 0.061 1.00 0.00 H new ATOM 0 HD21 LEU A 8 8.406 -16.172 0.419 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.582 -16.007 -1.149 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.878 -14.873 -0.702 1.00 0.00 H new ATOM 89 N PHE A 9 4.685 -11.501 -2.225 1.00 0.00 N ATOM 90 CA PHE A 9 4.494 -10.241 -3.007 1.00 0.00 C ATOM 91 C PHE A 9 3.458 -9.397 -2.245 1.00 0.00 C ATOM 92 O PHE A 9 3.658 -8.214 -2.057 1.00 0.00 O ATOM 93 CB PHE A 9 3.994 -10.509 -4.447 1.00 0.00 C ATOM 94 CG PHE A 9 4.316 -9.336 -5.361 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.651 -9.065 -5.687 1.00 0.00 C ATOM 96 CD2 PHE A 9 3.292 -8.532 -5.889 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.964 -7.996 -6.537 1.00 0.00 C ATOM 98 CE2 PHE A 9 3.608 -7.464 -6.737 1.00 0.00 C ATOM 99 CZ PHE A 9 4.944 -7.196 -7.061 1.00 0.00 C ATOM 0 H PHE A 9 4.402 -12.367 -2.684 1.00 0.00 H new ATOM 0 HA PHE A 9 5.450 -9.727 -3.104 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.459 -11.416 -4.835 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.918 -10.682 -4.436 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.440 -9.681 -5.282 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.261 -8.738 -5.641 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.994 -7.790 -6.788 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.820 -6.846 -7.142 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.186 -6.372 -7.715 1.00 0.00 H new ATOM 109 N LEU A 10 2.359 -9.959 -1.810 1.00 0.00 N ATOM 110 CA LEU A 10 1.344 -9.132 -1.088 1.00 0.00 C ATOM 111 C LEU A 10 1.991 -8.454 0.127 1.00 0.00 C ATOM 112 O LEU A 10 1.758 -7.294 0.400 1.00 0.00 O ATOM 113 CB LEU A 10 0.186 -10.045 -0.644 1.00 0.00 C ATOM 114 CG LEU A 10 -0.818 -9.294 0.257 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.301 -7.998 -0.423 1.00 0.00 C ATOM 116 CD2 LEU A 10 -2.019 -10.212 0.527 1.00 0.00 C ATOM 0 H LEU A 10 2.121 -10.945 -1.922 1.00 0.00 H new ATOM 0 HA LEU A 10 0.959 -8.354 -1.748 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.331 -10.431 -1.523 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.586 -10.905 -0.106 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.327 -9.026 1.193 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.007 -7.486 0.230 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.447 -7.348 -0.615 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.790 -8.242 -1.366 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.737 -9.694 1.163 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.495 -10.476 -0.417 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.679 -11.119 1.028 1.00 0.00 H new ATOM 128 N GLY A 11 2.787 -9.178 0.862 1.00 0.00 N ATOM 129 CA GLY A 11 3.433 -8.589 2.070 1.00 0.00 C ATOM 130 C GLY A 11 4.175 -7.295 1.712 1.00 0.00 C ATOM 131 O GLY A 11 4.076 -6.313 2.421 1.00 0.00 O ATOM 0 H GLY A 11 3.019 -10.154 0.679 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.678 -8.383 2.828 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.131 -9.307 2.502 1.00 0.00 H new ATOM 135 N PHE A 12 4.929 -7.268 0.640 1.00 0.00 N ATOM 136 CA PHE A 12 5.685 -6.026 0.267 1.00 0.00 C ATOM 137 C PHE A 12 4.856 -5.093 -0.625 1.00 0.00 C ATOM 138 O PHE A 12 4.961 -3.886 -0.524 1.00 0.00 O ATOM 139 CB PHE A 12 6.963 -6.400 -0.492 1.00 0.00 C ATOM 140 CG PHE A 12 7.795 -5.156 -0.740 1.00 0.00 C ATOM 141 CD1 PHE A 12 8.744 -4.746 0.206 1.00 0.00 C ATOM 142 CD2 PHE A 12 7.616 -4.411 -1.915 1.00 0.00 C ATOM 143 CE1 PHE A 12 9.510 -3.596 -0.020 1.00 0.00 C ATOM 144 CE2 PHE A 12 8.384 -3.262 -2.141 1.00 0.00 C ATOM 145 CZ PHE A 12 9.330 -2.855 -1.194 1.00 0.00 C ATOM 0 H PHE A 12 5.055 -8.055 0.003 1.00 0.00 H new ATOM 0 HA PHE A 12 5.921 -5.506 1.196 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.539 -7.126 0.082 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.709 -6.874 -1.440 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.885 -5.318 1.111 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.885 -4.724 -2.646 1.00 0.00 H new ATOM 0 HE1 PHE A 12 10.240 -3.281 0.711 1.00 0.00 H new ATOM 0 HE2 PHE A 12 8.246 -2.690 -3.047 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.922 -1.969 -1.369 1.00 0.00 H new ATOM 155 N LEU A 13 4.035 -5.621 -1.495 1.00 0.00 N ATOM 156 CA LEU A 13 3.217 -4.732 -2.377 1.00 0.00 C ATOM 157 C LEU A 13 2.215 -3.953 -1.505 1.00 0.00 C ATOM 158 O LEU A 13 1.685 -2.935 -1.901 1.00 0.00 O ATOM 159 CB LEU A 13 2.481 -5.600 -3.439 1.00 0.00 C ATOM 160 CG LEU A 13 2.351 -4.871 -4.804 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.617 -3.530 -4.628 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.745 -4.637 -5.456 1.00 0.00 C ATOM 0 H LEU A 13 3.895 -6.622 -1.634 1.00 0.00 H new ATOM 0 HA LEU A 13 3.854 -4.019 -2.900 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.022 -6.536 -3.579 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.488 -5.858 -3.070 1.00 0.00 H new ATOM 0 HG LEU A 13 1.770 -5.510 -5.469 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.534 -3.031 -5.594 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.620 -3.711 -4.226 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.176 -2.897 -3.939 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.619 -4.125 -6.410 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.358 -4.026 -4.794 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.235 -5.596 -5.621 1.00 0.00 H new ATOM 174 N GLY A 14 1.957 -4.424 -0.315 1.00 0.00 N ATOM 175 CA GLY A 14 0.996 -3.718 0.583 1.00 0.00 C ATOM 176 C GLY A 14 1.633 -2.430 1.104 1.00 0.00 C ATOM 177 O GLY A 14 0.989 -1.405 1.210 1.00 0.00 O ATOM 0 H GLY A 14 2.371 -5.270 0.076 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.078 -3.489 0.042 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.721 -4.363 1.417 1.00 0.00 H new ATOM 181 N ALA A 15 2.892 -2.480 1.442 1.00 0.00 N ATOM 182 CA ALA A 15 3.612 -1.291 1.976 1.00 0.00 C ATOM 183 C ALA A 15 3.499 -0.133 0.982 1.00 0.00 C ATOM 184 O ALA A 15 3.507 1.024 1.350 1.00 0.00 O ATOM 185 CB ALA A 15 5.080 -1.690 2.127 1.00 0.00 C ATOM 0 H ALA A 15 3.466 -3.320 1.368 1.00 0.00 H new ATOM 0 HA ALA A 15 3.190 -0.974 2.929 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.648 -0.846 2.517 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.160 -2.531 2.816 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.480 -1.979 1.155 1.00 0.00 H new ATOM 191 N ALA A 16 3.431 -0.443 -0.284 1.00 0.00 N ATOM 192 CA ALA A 16 3.361 0.604 -1.340 1.00 0.00 C ATOM 193 C ALA A 16 2.100 1.457 -1.191 1.00 0.00 C ATOM 194 O ALA A 16 2.165 2.671 -1.203 1.00 0.00 O ATOM 195 CB ALA A 16 3.382 -0.109 -2.693 1.00 0.00 C ATOM 0 H ALA A 16 3.421 -1.400 -0.637 1.00 0.00 H new ATOM 0 HA ALA A 16 4.209 1.283 -1.254 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.332 0.629 -3.494 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.303 -0.684 -2.787 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.526 -0.780 -2.764 1.00 0.00 H new ATOM 201 N GLY A 17 0.953 0.848 -1.066 1.00 0.00 N ATOM 202 CA GLY A 17 -0.299 1.645 -0.938 1.00 0.00 C ATOM 203 C GLY A 17 -0.340 2.418 0.381 1.00 0.00 C ATOM 204 O GLY A 17 -0.817 3.532 0.467 1.00 0.00 O ATOM 0 H GLY A 17 0.829 -0.164 -1.047 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.374 2.343 -1.772 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.162 0.981 -0.999 1.00 0.00 H new ATOM 208 N SER A 18 0.119 1.774 1.420 1.00 0.00 N ATOM 209 CA SER A 18 0.092 2.361 2.791 1.00 0.00 C ATOM 210 C SER A 18 1.090 3.510 2.957 1.00 0.00 C ATOM 211 O SER A 18 0.933 4.383 3.789 1.00 0.00 O ATOM 212 CB SER A 18 0.506 1.253 3.757 1.00 0.00 C ATOM 213 OG SER A 18 1.886 0.964 3.575 1.00 0.00 O ATOM 0 H SER A 18 0.523 0.839 1.373 1.00 0.00 H new ATOM 0 HA SER A 18 -0.908 2.752 2.980 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.320 1.563 4.785 1.00 0.00 H new ATOM 0 HB3 SER A 18 -0.091 0.358 3.580 1.00 0.00 H new ATOM 0 HG SER A 18 2.115 1.046 2.626 1.00 0.00 H new ATOM 219 N THR A 19 2.117 3.503 2.149 1.00 0.00 N ATOM 220 CA THR A 19 3.165 4.568 2.198 1.00 0.00 C ATOM 221 C THR A 19 2.747 5.716 1.275 1.00 0.00 C ATOM 222 O THR A 19 2.949 6.878 1.572 1.00 0.00 O ATOM 223 CB THR A 19 4.489 3.948 1.722 1.00 0.00 C ATOM 224 OG1 THR A 19 4.254 3.189 0.543 1.00 0.00 O ATOM 225 CG2 THR A 19 5.065 3.033 2.812 1.00 0.00 C ATOM 0 H THR A 19 2.278 2.787 1.440 1.00 0.00 H new ATOM 0 HA THR A 19 3.286 4.959 3.208 1.00 0.00 H new ATOM 0 HB THR A 19 5.203 4.745 1.513 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.325 2.234 0.750 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.003 2.599 2.465 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.247 3.614 3.716 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.355 2.235 3.030 1.00 0.00 H new ATOM 233 N MET A 20 2.177 5.390 0.144 1.00 0.00 N ATOM 234 CA MET A 20 1.745 6.429 -0.836 1.00 0.00 C ATOM 235 C MET A 20 0.432 7.065 -0.375 1.00 0.00 C ATOM 236 O MET A 20 0.181 8.233 -0.596 1.00 0.00 O ATOM 237 CB MET A 20 1.562 5.741 -2.200 1.00 0.00 C ATOM 238 CG MET A 20 1.356 6.784 -3.319 1.00 0.00 C ATOM 239 SD MET A 20 -0.342 7.412 -3.265 1.00 0.00 S ATOM 240 CE MET A 20 -0.110 8.792 -4.412 1.00 0.00 C ATOM 0 H MET A 20 1.990 4.430 -0.146 1.00 0.00 H new ATOM 0 HA MET A 20 2.492 7.219 -0.914 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.436 5.129 -2.424 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.705 5.069 -2.161 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.062 7.606 -3.198 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.556 6.333 -4.291 1.00 0.00 H new ATOM 0 HE1 MET A 20 -1.051 9.330 -4.529 1.00 0.00 H new ATOM 0 HE2 MET A 20 0.648 9.469 -4.018 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.213 8.410 -5.380 1.00 0.00 H new