USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 84 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 Set 1.1: A 4 THR OG1 : rot -57:sc= 0.26 USER MOD Set 1.2: A 7 TYR OH : rot 29:sc= 0.259 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -4.32! K(o=-4.3!,f=-1.4) USER MOD Single : A 8 THR OG1 : rot -80:sc= 0.0904 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 3.058 1.836 10.969 1.00 0.00 N ATOM 8 CA MET A 1 2.563 2.490 9.764 1.00 0.00 C ATOM 9 C MET A 1 3.276 1.952 8.527 1.00 0.00 C ATOM 10 O MET A 1 4.443 2.265 8.289 1.00 0.00 O ATOM 11 CB MET A 1 2.764 4.006 9.861 1.00 0.00 C ATOM 12 CG MET A 1 1.982 4.792 8.822 1.00 0.00 C ATOM 13 SD MET A 1 0.199 4.586 8.992 1.00 0.00 S ATOM 14 CE MET A 1 -0.389 5.594 7.634 1.00 0.00 C ATOM 0 H1 MET A 1 2.560 2.216 11.800 1.00 0.00 H new ATOM 0 H2 MET A 1 2.889 0.812 10.903 1.00 0.00 H new ATOM 0 H3 MET A 1 4.078 2.013 11.066 1.00 0.00 H new ATOM 0 HA MET A 1 1.498 2.276 9.674 1.00 0.00 H new ATOM 0 HB2 MET A 1 2.468 4.340 10.855 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.825 4.231 9.752 1.00 0.00 H new ATOM 0 HG2 MET A 1 2.231 5.850 8.909 1.00 0.00 H new ATOM 0 HG3 MET A 1 2.287 4.473 7.825 1.00 0.00 H new ATOM 0 HE1 MET A 1 -1.478 5.568 7.607 1.00 0.00 H new ATOM 0 HE2 MET A 1 -0.054 6.622 7.772 1.00 0.00 H new ATOM 0 HE3 MET A 1 0.007 5.207 6.695 1.00 0.00 H new ATOM 24 N ASN A 2 2.573 1.139 7.743 1.00 0.00 N ATOM 25 CA ASN A 2 3.153 0.568 6.534 1.00 0.00 C ATOM 26 C ASN A 2 2.869 1.439 5.321 1.00 0.00 C ATOM 27 O ASN A 2 1.721 1.769 5.025 1.00 0.00 O ATOM 28 CB ASN A 2 2.627 -0.849 6.283 1.00 0.00 C ATOM 29 CG ASN A 2 2.858 -1.319 4.850 1.00 0.00 C ATOM 30 OD1 ASN A 2 2.096 -2.132 4.327 1.00 0.00 O ATOM 31 ND2 ASN A 2 3.910 -0.809 4.205 1.00 0.00 N ATOM 0 H ASN A 2 1.608 0.863 7.923 1.00 0.00 H new ATOM 0 HA ASN A 2 4.231 0.522 6.688 1.00 0.00 H new ATOM 0 HB2 ASN A 2 3.115 -1.540 6.970 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.560 -0.880 6.503 1.00 0.00 H new ATOM 0 HD21 ASN A 2 4.105 -1.091 3.244 1.00 0.00 H new ATOM 0 HD22 ASN A 2 4.518 -0.137 4.673 1.00 0.00 H new ATOM 38 N TRP A 3 3.937 1.802 4.627 1.00 0.00 N ATOM 39 CA TRP A 3 3.845 2.610 3.429 1.00 0.00 C ATOM 40 C TRP A 3 5.146 2.536 2.657 1.00 0.00 C ATOM 41 O TRP A 3 5.212 1.885 1.615 1.00 0.00 O ATOM 42 CB TRP A 3 3.482 4.058 3.765 1.00 0.00 C ATOM 43 CG TRP A 3 4.324 4.683 4.834 1.00 0.00 C ATOM 44 CD1 TRP A 3 4.217 4.502 6.177 1.00 0.00 C ATOM 45 CD2 TRP A 3 5.395 5.602 4.639 1.00 0.00 C ATOM 46 NE1 TRP A 3 5.148 5.270 6.834 1.00 0.00 N ATOM 47 CE2 TRP A 3 5.886 5.953 5.907 1.00 0.00 C ATOM 48 CE3 TRP A 3 5.980 6.161 3.509 1.00 0.00 C ATOM 49 CZ2 TRP A 3 6.936 6.847 6.073 1.00 0.00 C ATOM 50 CZ3 TRP A 3 7.028 7.046 3.670 1.00 0.00 C ATOM 51 CH2 TRP A 3 7.496 7.385 4.946 1.00 0.00 C ATOM 0 H TRP A 3 4.890 1.543 4.882 1.00 0.00 H new ATOM 0 HA TRP A 3 3.046 2.214 2.802 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.565 4.658 2.859 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.438 4.093 4.077 1.00 0.00 H new ATOM 0 HD1 TRP A 3 3.504 3.849 6.658 1.00 0.00 H new ATOM 0 HE1 TRP A 3 5.269 5.322 7.845 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.621 5.908 2.522 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 7.298 7.108 7.057 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 7.494 7.483 2.799 1.00 0.00 H new ATOM 0 HH2 TRP A 3 8.314 8.084 5.042 1.00 0.00 H new ATOM 62 N THR A 4 6.186 3.159 3.206 1.00 0.00 N ATOM 63 CA THR A 4 7.496 3.199 2.590 1.00 0.00 C ATOM 64 C THR A 4 7.409 3.134 1.065 1.00 0.00 C ATOM 65 O THR A 4 8.316 2.633 0.400 1.00 0.00 O ATOM 66 CB THR A 4 8.384 2.057 3.116 1.00 0.00 C ATOM 67 OG1 THR A 4 9.747 2.343 2.813 1.00 0.00 O ATOM 68 CG2 THR A 4 7.986 0.714 2.515 1.00 0.00 C ATOM 0 H THR A 4 6.136 3.652 4.098 1.00 0.00 H new ATOM 0 HA THR A 4 7.948 4.153 2.861 1.00 0.00 H new ATOM 0 HB THR A 4 8.249 1.987 4.195 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.848 2.467 1.846 1.00 0.00 H new ATOM 0 HG21 THR A 4 8.635 -0.068 2.910 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.951 0.492 2.774 1.00 0.00 H new ATOM 0 HG23 THR A 4 8.087 0.756 1.431 1.00 0.00 H new ATOM 76 N GLY A 5 6.322 3.672 0.515 1.00 0.00 N ATOM 77 CA GLY A 5 6.128 3.633 -0.917 1.00 0.00 C ATOM 78 C GLY A 5 5.044 4.581 -1.404 1.00 0.00 C ATOM 79 O GLY A 5 4.374 4.302 -2.396 1.00 0.00 O ATOM 0 H GLY A 5 5.577 4.132 1.038 1.00 0.00 H new ATOM 0 HA2 GLY A 5 7.067 3.882 -1.411 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.872 2.616 -1.214 1.00 0.00 H new ATOM 83 N LEU A 6 4.859 5.694 -0.704 1.00 0.00 N ATOM 84 CA LEU A 6 3.847 6.679 -1.091 1.00 0.00 C ATOM 85 C LEU A 6 4.481 7.960 -1.623 1.00 0.00 C ATOM 86 O LEU A 6 3.880 9.034 -1.571 1.00 0.00 O ATOM 87 CB LEU A 6 2.953 7.007 0.091 1.00 0.00 C ATOM 88 CG LEU A 6 3.685 7.190 1.421 1.00 0.00 C ATOM 89 CD1 LEU A 6 4.457 8.501 1.451 1.00 0.00 C ATOM 90 CD2 LEU A 6 2.711 7.123 2.581 1.00 0.00 C ATOM 0 H LEU A 6 5.392 5.939 0.131 1.00 0.00 H new ATOM 0 HA LEU A 6 3.251 6.238 -1.890 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.401 7.920 -0.132 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.218 6.210 0.204 1.00 0.00 H new ATOM 0 HG LEU A 6 4.402 6.375 1.520 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.966 8.601 2.409 1.00 0.00 H new ATOM 0 HD12 LEU A 6 5.193 8.509 0.647 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.766 9.333 1.318 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.252 7.255 3.518 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.966 7.912 2.477 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.214 6.153 2.583 1.00 0.00 H new ATOM 102 N TYR A 7 5.687 7.830 -2.139 1.00 0.00 N ATOM 103 CA TYR A 7 6.418 8.961 -2.694 1.00 0.00 C ATOM 104 C TYR A 7 6.974 8.627 -4.074 1.00 0.00 C ATOM 105 O TYR A 7 7.024 9.483 -4.957 1.00 0.00 O ATOM 106 CB TYR A 7 7.553 9.372 -1.757 1.00 0.00 C ATOM 107 CG TYR A 7 8.338 8.200 -1.226 1.00 0.00 C ATOM 108 CD1 TYR A 7 7.697 7.212 -0.506 1.00 0.00 C ATOM 109 CD2 TYR A 7 9.701 8.070 -1.454 1.00 0.00 C ATOM 110 CE1 TYR A 7 8.371 6.129 -0.025 1.00 0.00 C ATOM 111 CE2 TYR A 7 10.398 6.978 -0.968 1.00 0.00 C ATOM 112 CZ TYR A 7 9.726 6.008 -0.253 1.00 0.00 C ATOM 113 OH TYR A 7 10.409 4.914 0.230 1.00 0.00 O ATOM 0 H TYR A 7 6.189 6.944 -2.187 1.00 0.00 H new ATOM 0 HA TYR A 7 5.723 9.795 -2.796 1.00 0.00 H new ATOM 0 HB2 TYR A 7 8.228 10.043 -2.287 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.139 9.933 -0.919 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.637 7.299 -0.319 1.00 0.00 H new ATOM 0 HD2 TYR A 7 10.223 8.830 -2.017 1.00 0.00 H new ATOM 0 HE1 TYR A 7 7.846 5.368 0.533 1.00 0.00 H new ATOM 0 HE2 TYR A 7 11.459 6.886 -1.147 1.00 0.00 H new ATOM 0 HH TYR A 7 9.802 4.146 0.282 1.00 0.00 H new ATOM 123 N THR A 8 7.390 7.377 -4.251 1.00 0.00 N ATOM 124 CA THR A 8 7.944 6.928 -5.523 1.00 0.00 C ATOM 125 C THR A 8 7.497 5.509 -5.843 1.00 0.00 C ATOM 126 O THR A 8 7.992 4.886 -6.782 1.00 0.00 O ATOM 127 CB THR A 8 9.483 6.970 -5.512 1.00 0.00 C ATOM 128 OG1 THR A 8 9.984 6.145 -4.454 1.00 0.00 O ATOM 129 CG2 THR A 8 9.988 8.394 -5.336 1.00 0.00 C ATOM 0 H THR A 8 7.354 6.657 -3.529 1.00 0.00 H new ATOM 0 HA THR A 8 7.572 7.610 -6.287 1.00 0.00 H new ATOM 0 HB THR A 8 9.842 6.594 -6.470 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.929 6.632 -3.605 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.078 8.396 -5.332 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.628 9.012 -6.158 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.621 8.796 -4.392 1.00 0.00 H new ATOM 137 N LEU A 9 6.554 5.008 -5.057 1.00 0.00 N ATOM 138 CA LEU A 9 6.037 3.657 -5.247 1.00 0.00 C ATOM 139 C LEU A 9 4.532 3.611 -5.003 1.00 0.00 C ATOM 140 O LEU A 9 3.967 2.550 -4.747 1.00 0.00 O ATOM 141 CB LEU A 9 6.748 2.685 -4.307 1.00 0.00 C ATOM 142 CG LEU A 9 8.266 2.615 -4.476 1.00 0.00 C ATOM 143 CD1 LEU A 9 8.882 1.801 -3.355 1.00 0.00 C ATOM 144 CD2 LEU A 9 8.630 2.024 -5.830 1.00 0.00 C ATOM 0 H LEU A 9 6.130 5.516 -4.281 1.00 0.00 H new ATOM 0 HA LEU A 9 6.227 3.361 -6.279 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.525 2.969 -3.279 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.334 1.688 -4.459 1.00 0.00 H new ATOM 0 HG LEU A 9 8.666 3.628 -4.430 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.963 1.759 -3.487 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.652 2.268 -2.397 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.475 0.790 -3.373 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.715 1.983 -5.930 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.220 1.017 -5.910 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.216 2.648 -6.622 1.00 0.00 H new ATOM 156 N LEU A 10 3.899 4.779 -5.072 1.00 0.00 N ATOM 157 CA LEU A 10 2.455 4.906 -4.865 1.00 0.00 C ATOM 158 C LEU A 10 1.695 3.745 -5.500 1.00 0.00 C ATOM 159 O LEU A 10 1.258 2.825 -4.808 1.00 0.00 O ATOM 160 CB LEU A 10 1.948 6.232 -5.445 1.00 0.00 C ATOM 161 CG LEU A 10 3.028 7.284 -5.722 1.00 0.00 C ATOM 162 CD1 LEU A 10 2.409 8.530 -6.338 1.00 0.00 C ATOM 163 CD2 LEU A 10 3.780 7.635 -4.448 1.00 0.00 C ATOM 0 H LEU A 10 4.368 5.662 -5.272 1.00 0.00 H new ATOM 0 HA LEU A 10 2.274 4.886 -3.790 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.420 6.024 -6.376 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.220 6.657 -4.754 1.00 0.00 H new ATOM 0 HG LEU A 10 3.741 6.864 -6.431 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.189 9.267 -6.529 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.920 8.268 -7.276 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.674 8.949 -5.651 1.00 0.00 H new ATOM 0 HD21 LEU A 10 4.541 8.383 -4.669 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.082 8.034 -3.712 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.256 6.740 -4.048 1.00 0.00 H new