USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=4 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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -165:sc=-0.00212 (180deg=-0.233) USER MOD Single : A 2 ASN : amide:sc= -3.14! K(o=-3.1!,f=-1.2) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -81:sc= 0.164 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 4.167 2.476 10.667 1.00 0.00 N ATOM 8 CA MET A 1 4.613 3.070 9.412 1.00 0.00 C ATOM 9 C MET A 1 4.866 1.996 8.358 1.00 0.00 C ATOM 10 O MET A 1 5.882 1.301 8.398 1.00 0.00 O ATOM 11 CB MET A 1 5.886 3.890 9.635 1.00 0.00 C ATOM 12 CG MET A 1 5.681 5.102 10.528 1.00 0.00 C ATOM 13 SD MET A 1 7.213 6.001 10.838 1.00 0.00 S ATOM 14 CE MET A 1 6.619 7.327 11.888 1.00 0.00 C ATOM 0 H1 MET A 1 3.763 3.215 11.277 1.00 0.00 H new ATOM 0 H2 MET A 1 3.444 1.754 10.472 1.00 0.00 H new ATOM 0 H3 MET A 1 4.976 2.034 11.149 1.00 0.00 H new ATOM 0 HA MET A 1 3.822 3.728 9.051 1.00 0.00 H new ATOM 0 HB2 MET A 1 6.648 3.249 10.077 1.00 0.00 H new ATOM 0 HB3 MET A 1 6.268 4.221 8.670 1.00 0.00 H new ATOM 0 HG2 MET A 1 4.958 5.773 10.064 1.00 0.00 H new ATOM 0 HG3 MET A 1 5.254 4.781 11.478 1.00 0.00 H new ATOM 0 HE1 MET A 1 7.452 7.972 12.166 1.00 0.00 H new ATOM 0 HE2 MET A 1 5.872 7.910 11.350 1.00 0.00 H new ATOM 0 HE3 MET A 1 6.171 6.906 12.788 1.00 0.00 H new ATOM 24 N ASN A 2 3.934 1.865 7.419 1.00 0.00 N ATOM 25 CA ASN A 2 4.058 0.879 6.352 1.00 0.00 C ATOM 26 C ASN A 2 4.178 1.555 4.996 1.00 0.00 C ATOM 27 O ASN A 2 4.628 0.938 4.030 1.00 0.00 O ATOM 28 CB ASN A 2 2.847 -0.057 6.334 1.00 0.00 C ATOM 29 CG ASN A 2 2.899 -1.043 5.176 1.00 0.00 C ATOM 30 OD1 ASN A 2 3.201 -2.220 5.366 1.00 0.00 O ATOM 31 ND2 ASN A 2 2.623 -0.559 3.965 1.00 0.00 N ATOM 0 H ASN A 2 3.085 2.429 7.376 1.00 0.00 H new ATOM 0 HA ASN A 2 4.962 0.302 6.547 1.00 0.00 H new ATOM 0 HB2 ASN A 2 2.800 -0.606 7.274 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.934 0.534 6.265 1.00 0.00 H new ATOM 0 HD21 ASN A 2 2.658 -1.172 3.151 1.00 0.00 H new ATOM 0 HD22 ASN A 2 2.377 0.424 3.853 1.00 0.00 H new ATOM 38 N TRP A 3 3.783 2.827 4.930 1.00 0.00 N ATOM 39 CA TRP A 3 3.821 3.572 3.684 1.00 0.00 C ATOM 40 C TRP A 3 5.004 3.159 2.830 1.00 0.00 C ATOM 41 O TRP A 3 4.826 2.457 1.835 1.00 0.00 O ATOM 42 CB TRP A 3 3.827 5.080 3.950 1.00 0.00 C ATOM 43 CG TRP A 3 4.896 5.552 4.885 1.00 0.00 C ATOM 44 CD1 TRP A 3 4.894 5.491 6.243 1.00 0.00 C ATOM 45 CD2 TRP A 3 6.122 6.171 4.515 1.00 0.00 C ATOM 46 NE1 TRP A 3 6.044 6.056 6.743 1.00 0.00 N ATOM 47 CE2 TRP A 3 6.817 6.479 5.695 1.00 0.00 C ATOM 48 CE3 TRP A 3 6.690 6.493 3.293 1.00 0.00 C ATOM 49 CZ2 TRP A 3 8.060 7.103 5.680 1.00 0.00 C ATOM 50 CZ3 TRP A 3 7.925 7.109 3.271 1.00 0.00 C ATOM 51 CH2 TRP A 3 8.598 7.412 4.461 1.00 0.00 C ATOM 0 H TRP A 3 3.434 3.358 5.728 1.00 0.00 H new ATOM 0 HA TRP A 3 2.916 3.334 3.125 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.940 5.601 2.999 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.857 5.366 4.357 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.105 5.062 6.842 1.00 0.00 H new ATOM 0 HE1 TRP A 3 6.282 6.145 7.731 1.00 0.00 H new ATOM 0 HE3 TRP A 3 6.174 6.265 2.372 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.581 7.335 6.597 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 8.378 7.361 2.324 1.00 0.00 H new ATOM 0 HH2 TRP A 3 9.561 7.899 4.415 1.00 0.00 H new ATOM 62 N THR A 4 6.205 3.549 3.253 1.00 0.00 N ATOM 63 CA THR A 4 7.429 3.248 2.525 1.00 0.00 C ATOM 64 C THR A 4 7.142 3.027 1.040 1.00 0.00 C ATOM 65 O THR A 4 7.734 2.159 0.399 1.00 0.00 O ATOM 66 CB THR A 4 8.135 2.009 3.108 1.00 0.00 C ATOM 67 OG1 THR A 4 8.124 2.074 4.538 1.00 0.00 O ATOM 68 CG2 THR A 4 9.574 1.920 2.618 1.00 0.00 C ATOM 0 H THR A 4 6.353 4.082 4.110 1.00 0.00 H new ATOM 0 HA THR A 4 8.090 4.108 2.633 1.00 0.00 H new ATOM 0 HB THR A 4 7.598 1.122 2.773 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.572 1.284 4.905 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.050 1.037 3.044 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.584 1.848 1.530 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.120 2.811 2.928 1.00 0.00 H new ATOM 76 N GLY A 5 6.224 3.828 0.499 1.00 0.00 N ATOM 77 CA GLY A 5 5.846 3.687 -0.890 1.00 0.00 C ATOM 78 C GLY A 5 4.975 4.830 -1.386 1.00 0.00 C ATOM 79 O GLY A 5 4.132 4.638 -2.257 1.00 0.00 O ATOM 0 H GLY A 5 5.738 4.571 1.002 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.746 3.631 -1.502 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.312 2.746 -1.022 1.00 0.00 H new ATOM 83 N LEU A 6 5.165 6.016 -0.816 1.00 0.00 N ATOM 84 CA LEU A 6 4.390 7.190 -1.218 1.00 0.00 C ATOM 85 C LEU A 6 5.267 8.251 -1.873 1.00 0.00 C ATOM 86 O LEU A 6 4.924 9.433 -1.893 1.00 0.00 O ATOM 87 CB LEU A 6 3.690 7.789 -0.012 1.00 0.00 C ATOM 88 CG LEU A 6 4.549 7.878 1.251 1.00 0.00 C ATOM 89 CD1 LEU A 6 5.608 8.963 1.123 1.00 0.00 C ATOM 90 CD2 LEU A 6 3.687 8.124 2.474 1.00 0.00 C ATOM 0 H LEU A 6 5.846 6.192 -0.077 1.00 0.00 H new ATOM 0 HA LEU A 6 3.653 6.860 -1.950 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.344 8.790 -0.270 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.804 7.193 0.209 1.00 0.00 H new ATOM 0 HG LEU A 6 5.057 6.921 1.372 1.00 0.00 H new ATOM 0 HD11 LEU A 6 6.202 9.001 2.036 1.00 0.00 H new ATOM 0 HD12 LEU A 6 6.258 8.739 0.277 1.00 0.00 H new ATOM 0 HD13 LEU A 6 5.124 9.927 0.964 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.320 8.183 3.359 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.143 9.061 2.353 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.977 7.305 2.590 1.00 0.00 H new ATOM 102 N TYR A 7 6.390 7.815 -2.412 1.00 0.00 N ATOM 103 CA TYR A 7 7.328 8.710 -3.076 1.00 0.00 C ATOM 104 C TYR A 7 7.719 8.171 -4.448 1.00 0.00 C ATOM 105 O TYR A 7 7.814 8.922 -5.419 1.00 0.00 O ATOM 106 CB TYR A 7 8.575 8.907 -2.214 1.00 0.00 C ATOM 107 CG TYR A 7 9.110 7.619 -1.645 1.00 0.00 C ATOM 108 CD1 TYR A 7 8.308 6.831 -0.843 1.00 0.00 C ATOM 109 CD2 TYR A 7 10.399 7.180 -1.919 1.00 0.00 C ATOM 110 CE1 TYR A 7 8.756 5.652 -0.325 1.00 0.00 C ATOM 111 CE2 TYR A 7 10.867 5.987 -1.397 1.00 0.00 C ATOM 112 CZ TYR A 7 10.038 5.224 -0.599 1.00 0.00 C ATOM 113 OH TYR A 7 10.491 4.033 -0.078 1.00 0.00 O ATOM 0 H TYR A 7 6.680 6.837 -2.404 1.00 0.00 H new ATOM 0 HA TYR A 7 6.837 9.673 -3.214 1.00 0.00 H new ATOM 0 HB2 TYR A 7 9.352 9.383 -2.813 1.00 0.00 H new ATOM 0 HB3 TYR A 7 8.340 9.589 -1.396 1.00 0.00 H new ATOM 0 HD1 TYR A 7 7.302 7.156 -0.621 1.00 0.00 H new ATOM 0 HD2 TYR A 7 11.044 7.777 -2.547 1.00 0.00 H new ATOM 0 HE1 TYR A 7 8.108 5.054 0.299 1.00 0.00 H new ATOM 0 HE2 TYR A 7 11.872 5.656 -1.612 1.00 0.00 H new ATOM 0 HH TYR A 7 11.414 3.879 -0.368 1.00 0.00 H new ATOM 123 N THR A 8 7.946 6.863 -4.517 1.00 0.00 N ATOM 124 CA THR A 8 8.326 6.216 -5.766 1.00 0.00 C ATOM 125 C THR A 8 7.572 4.908 -5.949 1.00 0.00 C ATOM 126 O THR A 8 7.871 4.124 -6.850 1.00 0.00 O ATOM 127 CB THR A 8 9.836 5.926 -5.813 1.00 0.00 C ATOM 128 OG1 THR A 8 10.190 5.041 -4.744 1.00 0.00 O ATOM 129 CG2 THR A 8 10.641 7.212 -5.704 1.00 0.00 C ATOM 0 H THR A 8 7.873 6.230 -3.720 1.00 0.00 H new ATOM 0 HA THR A 8 8.070 6.905 -6.571 1.00 0.00 H new ATOM 0 HB THR A 8 10.067 5.457 -6.769 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.288 5.553 -3.914 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.705 6.979 -5.740 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.386 7.872 -6.533 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.409 7.707 -4.761 1.00 0.00 H new ATOM 137 N LEU A 9 6.590 4.684 -5.088 1.00 0.00 N ATOM 138 CA LEU A 9 5.789 3.468 -5.138 1.00 0.00 C ATOM 139 C LEU A 9 4.331 3.759 -4.799 1.00 0.00 C ATOM 140 O LEU A 9 3.596 2.871 -4.373 1.00 0.00 O ATOM 141 CB LEU A 9 6.354 2.426 -4.174 1.00 0.00 C ATOM 142 CG LEU A 9 7.772 1.951 -4.497 1.00 0.00 C ATOM 143 CD1 LEU A 9 8.305 1.079 -3.376 1.00 0.00 C ATOM 144 CD2 LEU A 9 7.799 1.199 -5.819 1.00 0.00 C ATOM 0 H LEU A 9 6.328 5.330 -4.344 1.00 0.00 H new ATOM 0 HA LEU A 9 5.831 3.075 -6.154 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.347 2.843 -3.167 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.690 1.562 -4.166 1.00 0.00 H new ATOM 0 HG LEU A 9 8.415 2.826 -4.590 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.315 0.749 -3.620 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.325 1.651 -2.448 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.659 0.210 -3.253 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.817 0.870 -6.030 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.142 0.331 -5.757 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.457 1.856 -6.619 1.00 0.00 H new ATOM 156 N LEU A 10 3.933 5.016 -4.975 1.00 0.00 N ATOM 157 CA LEU A 10 2.564 5.453 -4.703 1.00 0.00 C ATOM 158 C LEU A 10 1.551 4.401 -5.140 1.00 0.00 C ATOM 159 O LEU A 10 0.995 3.680 -4.311 1.00 0.00 O ATOM 160 CB LEU A 10 2.276 6.776 -5.422 1.00 0.00 C ATOM 161 CG LEU A 10 3.511 7.577 -5.847 1.00 0.00 C ATOM 162 CD1 LEU A 10 3.096 8.861 -6.551 1.00 0.00 C ATOM 163 CD2 LEU A 10 4.394 7.887 -4.649 1.00 0.00 C ATOM 0 H LEU A 10 4.547 5.759 -5.309 1.00 0.00 H new ATOM 0 HA LEU A 10 2.468 5.597 -3.627 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.678 6.565 -6.309 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.667 7.400 -4.768 1.00 0.00 H new ATOM 0 HG LEU A 10 4.087 6.970 -6.545 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.985 9.418 -6.846 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.510 8.617 -7.437 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.495 9.469 -5.875 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.264 8.456 -4.976 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.830 8.472 -3.923 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.722 6.955 -4.188 1.00 0.00 H new