USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 111 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 1 GLY N :NH3+ -178:sc= 0 (180deg=-0.00422) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.535 -1.934 -10.627 1.00 0.00 N ATOM 2 CA GLY A 1 -6.183 -0.594 -10.578 1.00 0.00 C ATOM 3 C GLY A 1 -5.231 0.494 -10.118 1.00 0.00 C ATOM 4 O GLY A 1 -5.197 1.583 -10.695 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.216 -2.636 -10.979 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.713 -1.899 -11.264 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.222 -2.203 -9.672 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.566 -0.343 -11.567 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.039 -0.632 -9.904 1.00 0.00 H new ATOM 10 N ALA A 2 -4.458 0.201 -9.079 1.00 0.00 N ATOM 11 CA ALA A 2 -3.501 1.161 -8.543 1.00 0.00 C ATOM 12 C ALA A 2 -4.205 2.421 -8.052 1.00 0.00 C ATOM 13 O ALA A 2 -3.641 3.514 -8.090 1.00 0.00 O ATOM 14 CB ALA A 2 -2.459 1.511 -9.592 1.00 0.00 C ATOM 0 H ALA A 2 -4.475 -0.694 -8.591 1.00 0.00 H new ATOM 0 HA ALA A 2 -3.001 0.700 -7.691 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -1.752 2.229 -9.177 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -1.927 0.608 -9.891 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -2.950 1.947 -10.462 1.00 0.00 H new ATOM 20 N ALA A 3 -5.441 2.261 -7.590 1.00 0.00 N ATOM 21 CA ALA A 3 -6.221 3.388 -7.091 1.00 0.00 C ATOM 22 C ALA A 3 -6.324 3.352 -5.571 1.00 0.00 C ATOM 23 O ALA A 3 -5.734 4.182 -4.879 1.00 0.00 O ATOM 24 CB ALA A 3 -7.608 3.386 -7.716 1.00 0.00 C ATOM 0 H ALA A 3 -5.923 1.363 -7.551 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.708 4.308 -7.373 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -8.180 4.232 -7.335 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -7.519 3.466 -8.799 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -8.120 2.458 -7.462 1.00 0.00 H new ATOM 30 N ILE A 4 -7.076 2.384 -5.055 1.00 0.00 N ATOM 31 CA ILE A 4 -7.254 2.240 -3.616 1.00 0.00 C ATOM 32 C ILE A 4 -7.304 0.773 -3.210 1.00 0.00 C ATOM 33 O ILE A 4 -6.713 0.372 -2.208 1.00 0.00 O ATOM 34 CB ILE A 4 -8.537 2.946 -3.132 1.00 0.00 C ATOM 35 CG1 ILE A 4 -8.685 2.808 -1.615 1.00 0.00 C ATOM 36 CG2 ILE A 4 -9.756 2.374 -3.842 1.00 0.00 C ATOM 37 CD1 ILE A 4 -7.536 3.415 -0.840 1.00 0.00 C ATOM 0 H ILE A 4 -7.571 1.688 -5.613 1.00 0.00 H new ATOM 0 HA ILE A 4 -6.392 2.712 -3.144 1.00 0.00 H new ATOM 0 HB ILE A 4 -8.462 4.006 -3.374 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -9.615 3.284 -1.304 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -8.767 1.751 -1.360 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -10.654 2.882 -3.490 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -9.653 2.522 -4.917 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.835 1.308 -3.628 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -7.707 3.281 0.228 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -6.606 2.923 -1.123 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -7.467 4.479 -1.066 1.00 0.00 H new ATOM 49 N GLY A 5 -8.014 -0.018 -3.998 1.00 0.00 N ATOM 50 CA GLY A 5 -8.137 -1.438 -3.717 1.00 0.00 C ATOM 51 C GLY A 5 -6.790 -2.119 -3.561 1.00 0.00 C ATOM 52 O GLY A 5 -6.687 -3.163 -2.917 1.00 0.00 O ATOM 0 H GLY A 5 -8.511 0.297 -4.832 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.718 -1.575 -2.805 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -8.692 -1.918 -4.523 1.00 0.00 H new ATOM 56 N LEU A 6 -5.755 -1.524 -4.148 1.00 0.00 N ATOM 57 CA LEU A 6 -4.410 -2.076 -4.069 1.00 0.00 C ATOM 58 C LEU A 6 -3.454 -1.077 -3.422 1.00 0.00 C ATOM 59 O LEU A 6 -2.504 -0.611 -4.050 1.00 0.00 O ATOM 60 CB LEU A 6 -3.910 -2.455 -5.467 1.00 0.00 C ATOM 61 CG LEU A 6 -2.518 -3.088 -5.514 1.00 0.00 C ATOM 62 CD1 LEU A 6 -2.489 -4.370 -4.697 1.00 0.00 C ATOM 63 CD2 LEU A 6 -2.108 -3.362 -6.953 1.00 0.00 C ATOM 0 H LEU A 6 -5.824 -0.659 -4.684 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.443 -2.973 -3.450 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.622 -3.149 -5.914 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.905 -1.559 -6.088 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.804 -2.388 -5.080 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.492 -4.807 -4.741 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.742 -4.147 -3.660 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.213 -5.076 -5.103 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.115 -3.812 -6.969 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.824 -4.045 -7.412 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.091 -2.426 -7.511 1.00 0.00 H new ATOM 75 N ALA A 7 -3.719 -0.744 -2.162 1.00 0.00 N ATOM 76 CA ALA A 7 -2.884 0.205 -1.433 1.00 0.00 C ATOM 77 C ALA A 7 -2.292 -0.428 -0.180 1.00 0.00 C ATOM 78 O ALA A 7 -2.274 0.180 0.891 1.00 0.00 O ATOM 79 CB ALA A 7 -3.688 1.441 -1.069 1.00 0.00 C ATOM 0 H ALA A 7 -4.503 -1.116 -1.626 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.059 0.496 -2.084 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.053 2.141 -0.525 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.057 1.916 -1.978 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.532 1.154 -0.442 1.00 0.00 H new ATOM 85 N TRP A 8 -1.801 -1.652 -0.324 1.00 0.00 N ATOM 86 CA TRP A 8 -1.196 -2.375 0.791 1.00 0.00 C ATOM 87 C TRP A 8 0.208 -2.828 0.424 1.00 0.00 C ATOM 88 O TRP A 8 1.105 -2.886 1.266 1.00 0.00 O ATOM 89 CB TRP A 8 -2.027 -3.606 1.146 1.00 0.00 C ATOM 90 CG TRP A 8 -2.178 -4.546 -0.009 1.00 0.00 C ATOM 91 CD1 TRP A 8 -3.052 -4.436 -1.052 1.00 0.00 C ATOM 92 CD2 TRP A 8 -1.373 -5.697 -0.279 1.00 0.00 C ATOM 93 NE1 TRP A 8 -2.874 -5.480 -1.927 1.00 0.00 N ATOM 94 CE2 TRP A 8 -1.843 -6.263 -1.478 1.00 0.00 C ATOM 95 CE3 TRP A 8 -0.311 -6.313 0.387 1.00 0.00 C ATOM 96 CZ2 TRP A 8 -1.281 -7.413 -2.027 1.00 0.00 C ATOM 97 CZ3 TRP A 8 0.248 -7.451 -0.159 1.00 0.00 C ATOM 98 CH2 TRP A 8 -0.238 -7.991 -1.358 1.00 0.00 C ATOM 0 H TRP A 8 -1.809 -2.168 -1.204 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.157 -1.701 1.647 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.557 -4.130 1.978 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.014 -3.290 1.485 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -3.777 -3.644 -1.172 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.420 -5.645 -2.773 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.066 -5.906 1.313 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.656 -7.833 -2.949 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.073 -7.933 0.345 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.221 -8.882 -1.761 1.00 0.00 H new ATOM 109 N ILE A 9 0.376 -3.168 -0.848 1.00 0.00 N ATOM 110 CA ILE A 9 1.648 -3.643 -1.362 1.00 0.00 C ATOM 111 C ILE A 9 2.764 -2.596 -1.263 1.00 0.00 C ATOM 112 O ILE A 9 3.911 -2.958 -1.018 1.00 0.00 O ATOM 113 CB ILE A 9 1.518 -4.101 -2.821 1.00 0.00 C ATOM 114 CG1 ILE A 9 2.846 -4.675 -3.312 1.00 0.00 C ATOM 115 CG2 ILE A 9 1.064 -2.950 -3.705 1.00 0.00 C ATOM 116 CD1 ILE A 9 2.835 -5.035 -4.780 1.00 0.00 C ATOM 0 H ILE A 9 -0.365 -3.121 -1.548 1.00 0.00 H new ATOM 0 HA ILE A 9 1.925 -4.487 -0.731 1.00 0.00 H new ATOM 0 HB ILE A 9 0.762 -4.885 -2.876 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.638 -3.949 -3.129 1.00 0.00 H new ATOM 0 HG13 ILE A 9 3.088 -5.564 -2.729 1.00 0.00 H new ATOM 0 HG21 ILE A 9 0.978 -3.295 -4.735 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.095 -2.588 -3.361 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.793 -2.142 -3.653 1.00 0.00 H new ATOM 0 HD11 ILE A 9 3.808 -5.437 -5.063 1.00 0.00 H new ATOM 0 HD12 ILE A 9 2.065 -5.784 -4.965 1.00 0.00 H new ATOM 0 HD13 ILE A 9 2.624 -4.144 -5.372 1.00 0.00 H new ATOM 128 N PRO A 10 2.471 -1.284 -1.458 1.00 0.00 N ATOM 129 CA PRO A 10 3.492 -0.232 -1.381 1.00 0.00 C ATOM 130 C PRO A 10 4.486 -0.463 -0.244 1.00 0.00 C ATOM 131 O PRO A 10 5.640 -0.043 -0.320 1.00 0.00 O ATOM 132 CB PRO A 10 2.677 1.052 -1.139 1.00 0.00 C ATOM 133 CG PRO A 10 1.244 0.623 -1.068 1.00 0.00 C ATOM 134 CD PRO A 10 1.164 -0.701 -1.769 1.00 0.00 C ATOM 0 HA PRO A 10 4.102 -0.196 -2.283 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.984 1.541 -0.215 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.830 1.769 -1.945 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.916 0.535 -0.032 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.595 1.356 -1.547 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.344 -1.313 -1.394 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.012 -0.587 -2.842 1.00 0.00 H new ATOM 142 N TYR A 11 4.031 -1.150 0.798 1.00 0.00 N ATOM 143 CA TYR A 11 4.877 -1.460 1.940 1.00 0.00 C ATOM 144 C TYR A 11 6.074 -2.301 1.508 1.00 0.00 C ATOM 145 O TYR A 11 7.185 -2.123 2.007 1.00 0.00 O ATOM 146 CB TYR A 11 4.079 -2.207 3.011 1.00 0.00 C ATOM 147 CG TYR A 11 3.049 -1.355 3.726 1.00 0.00 C ATOM 148 CD1 TYR A 11 1.988 -0.769 3.040 1.00 0.00 C ATOM 149 CD2 TYR A 11 3.142 -1.134 5.093 1.00 0.00 C ATOM 150 CE1 TYR A 11 1.056 0.009 3.699 1.00 0.00 C ATOM 151 CE2 TYR A 11 2.213 -0.358 5.759 1.00 0.00 C ATOM 152 CZ TYR A 11 1.172 0.211 5.058 1.00 0.00 C ATOM 153 OH TYR A 11 0.245 0.986 5.717 1.00 0.00 O ATOM 0 H TYR A 11 3.077 -1.503 0.873 1.00 0.00 H new ATOM 0 HA TYR A 11 5.239 -0.521 2.359 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.574 -3.054 2.547 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.772 -2.613 3.747 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.892 -0.925 1.976 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.956 -1.577 5.647 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.240 0.457 3.152 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.302 -0.198 6.823 1.00 0.00 H new ATOM 0 HH TYR A 11 0.471 1.027 6.670 1.00 0.00 H new ATOM 163 N PHE A 12 5.838 -3.213 0.570 1.00 0.00 N ATOM 164 CA PHE A 12 6.895 -4.077 0.061 1.00 0.00 C ATOM 165 C PHE A 12 7.676 -3.374 -1.046 1.00 0.00 C ATOM 166 O PHE A 12 8.868 -3.617 -1.228 1.00 0.00 O ATOM 167 CB PHE A 12 6.317 -5.391 -0.472 1.00 0.00 C ATOM 168 CG PHE A 12 5.545 -6.178 0.552 1.00 0.00 C ATOM 169 CD1 PHE A 12 4.355 -5.691 1.071 1.00 0.00 C ATOM 170 CD2 PHE A 12 6.016 -7.401 0.999 1.00 0.00 C ATOM 171 CE1 PHE A 12 3.650 -6.413 2.015 1.00 0.00 C ATOM 172 CE2 PHE A 12 5.315 -8.127 1.943 1.00 0.00 C ATOM 173 CZ PHE A 12 4.131 -7.632 2.452 1.00 0.00 C ATOM 0 H PHE A 12 4.923 -3.372 0.147 1.00 0.00 H new ATOM 0 HA PHE A 12 7.570 -4.300 0.887 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.663 -5.173 -1.316 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.132 -6.008 -0.851 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.975 -4.738 0.734 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.942 -7.792 0.605 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.723 -6.024 2.411 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.693 -9.080 2.282 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.582 -8.197 3.191 1.00 0.00 H new ATOM 183 N GLY A 13 6.991 -2.505 -1.781 1.00 0.00 N ATOM 184 CA GLY A 13 7.631 -1.780 -2.864 1.00 0.00 C ATOM 185 C GLY A 13 6.759 -1.708 -4.106 1.00 0.00 C ATOM 186 O GLY A 13 6.372 -2.742 -4.650 1.00 0.00 O ATOM 0 H GLY A 13 6.003 -2.289 -1.646 1.00 0.00 H new ATOM 0 HA2 GLY A 13 7.869 -0.770 -2.531 1.00 0.00 H new ATOM 0 HA3 GLY A 13 8.575 -2.264 -3.114 1.00 0.00 H new ATOM 190 N PRO A 14 6.431 -0.494 -4.587 1.00 0.00 N ATOM 191 CA PRO A 14 5.596 -0.318 -5.780 1.00 0.00 C ATOM 192 C PRO A 14 6.095 -1.140 -6.962 1.00 0.00 C ATOM 193 O PRO A 14 5.305 -1.713 -7.712 1.00 0.00 O ATOM 194 CB PRO A 14 5.713 1.176 -6.082 1.00 0.00 C ATOM 195 CG PRO A 14 6.017 1.803 -4.764 1.00 0.00 C ATOM 196 CD PRO A 14 6.844 0.800 -4.008 1.00 0.00 C ATOM 0 HA PRO A 14 4.572 -0.652 -5.612 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.503 1.373 -6.807 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.788 1.569 -6.504 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.561 2.739 -4.893 1.00 0.00 H new ATOM 0 HG3 PRO A 14 5.100 2.039 -4.224 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.911 0.977 -4.142 1.00 0.00 H new ATOM 0 HD3 PRO A 14 6.646 0.842 -2.937 1.00 0.00 H new ATOM 204 N ALA A 15 7.414 -1.193 -7.123 1.00 0.00 N ATOM 205 CA ALA A 15 8.021 -1.945 -8.213 1.00 0.00 C ATOM 206 C ALA A 15 8.591 -3.268 -7.712 1.00 0.00 C ATOM 207 O ALA A 15 9.771 -3.561 -7.902 1.00 0.00 O ATOM 208 CB ALA A 15 9.106 -1.116 -8.884 1.00 0.00 C ATOM 0 H ALA A 15 8.082 -0.723 -6.512 1.00 0.00 H new ATOM 0 HA ALA A 15 7.247 -2.169 -8.947 1.00 0.00 H new ATOM 0 HB1 ALA A 15 9.552 -1.689 -9.697 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.670 -0.200 -9.283 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.875 -0.864 -8.154 1.00 0.00 H new ATOM 214 N ALA A 16 7.742 -4.064 -7.069 1.00 0.00 N ATOM 215 CA ALA A 16 8.159 -5.356 -6.535 1.00 0.00 C ATOM 216 C ALA A 16 8.647 -6.277 -7.649 1.00 0.00 C ATOM 217 O ALA A 16 8.589 -5.864 -8.826 1.00 0.00 O ATOM 218 CB ALA A 16 7.015 -6.006 -5.774 1.00 0.00 C ATOM 219 OXT ALA A 16 9.085 -7.404 -7.334 1.00 0.00 O ATOM 0 H ALA A 16 6.761 -3.837 -6.905 1.00 0.00 H new ATOM 0 HA ALA A 16 8.988 -5.188 -5.848 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.340 -6.969 -5.381 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.714 -5.361 -4.949 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.169 -6.155 -6.446 1.00 0.00 H new TER 225 ALA A 16