USER MOD reduce.3.24.130724 H: found=0, std=0, add=48, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 47 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 TRP N :NH3+ -162:sc= -0.0191 (180deg=-0.434) USER MOD Single : A 3 GLN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 6 THR OG1 : rot 91:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 7 N TRP A 1 -9.146 3.839 4.860 1.00 0.00 N ATOM 8 CA TRP A 1 -7.775 4.301 4.728 1.00 0.00 C ATOM 9 C TRP A 1 -6.848 3.117 5.008 1.00 0.00 C ATOM 10 O TRP A 1 -5.850 2.928 4.314 1.00 0.00 O ATOM 11 CB TRP A 1 -7.509 5.497 5.645 1.00 0.00 C ATOM 12 CG TRP A 1 -7.866 6.849 5.023 1.00 0.00 C ATOM 13 CD1 TRP A 1 -8.907 7.640 5.311 1.00 0.00 C ATOM 14 CD2 TRP A 1 -7.132 7.540 3.991 1.00 0.00 C ATOM 15 NE1 TRP A 1 -8.900 8.787 4.542 1.00 0.00 N ATOM 16 CE2 TRP A 1 -7.785 8.723 3.714 1.00 0.00 C ATOM 17 CE3 TRP A 1 -5.954 7.178 3.313 1.00 0.00 C ATOM 18 CZ2 TRP A 1 -7.338 9.641 2.755 1.00 0.00 C ATOM 19 CZ3 TRP A 1 -5.521 8.105 2.357 1.00 0.00 C ATOM 20 CH2 TRP A 1 -6.167 9.301 2.066 1.00 0.00 C ATOM 0 H1 TRP A 1 -9.786 4.511 4.390 1.00 0.00 H new ATOM 0 H2 TRP A 1 -9.241 2.903 4.417 1.00 0.00 H new ATOM 0 H3 TRP A 1 -9.394 3.771 5.868 1.00 0.00 H new ATOM 0 HA TRP A 1 -7.585 4.661 3.717 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -8.079 5.370 6.565 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -6.455 5.503 5.921 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -9.658 7.410 6.052 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -9.586 9.541 4.575 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -5.425 6.258 3.514 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -7.868 10.561 2.558 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -4.621 7.874 1.806 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -5.768 9.964 1.313 1.00 0.00 H new ATOM 31 N ILE A 2 -7.211 2.349 6.024 1.00 0.00 N ATOM 32 CA ILE A 2 -6.376 1.244 6.463 1.00 0.00 C ATOM 33 C ILE A 2 -6.326 0.180 5.364 1.00 0.00 C ATOM 34 O ILE A 2 -5.309 -0.488 5.188 1.00 0.00 O ATOM 35 CB ILE A 2 -6.859 0.709 7.813 1.00 0.00 C ATOM 36 CG1 ILE A 2 -6.312 1.556 8.965 1.00 0.00 C ATOM 37 CG2 ILE A 2 -6.510 -0.771 7.974 1.00 0.00 C ATOM 38 CD1 ILE A 2 -4.867 1.171 9.291 1.00 0.00 C ATOM 0 H ILE A 2 -8.073 2.470 6.556 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.353 1.583 6.628 1.00 0.00 H new ATOM 0 HB ILE A 2 -7.946 0.787 7.842 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -6.360 2.612 8.699 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.936 1.421 9.848 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -6.865 -1.125 8.942 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.987 -1.346 7.180 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.429 -0.898 7.915 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -4.503 1.788 10.113 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.827 0.121 9.580 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.241 1.330 8.413 1.00 0.00 H new ATOM 50 N GLN A 3 -7.437 0.057 4.653 1.00 0.00 N ATOM 51 CA GLN A 3 -7.549 -0.946 3.607 1.00 0.00 C ATOM 52 C GLN A 3 -6.766 -0.510 2.367 1.00 0.00 C ATOM 53 O GLN A 3 -5.948 -1.267 1.847 1.00 0.00 O ATOM 54 CB GLN A 3 -9.015 -1.216 3.263 1.00 0.00 C ATOM 55 CG GLN A 3 -9.645 -2.181 4.270 1.00 0.00 C ATOM 56 CD GLN A 3 -11.160 -2.267 4.073 1.00 0.00 C ATOM 57 OE1 GLN A 3 -11.715 -1.773 3.104 1.00 0.00 O ATOM 58 NE2 GLN A 3 -11.796 -2.919 5.041 1.00 0.00 N ATOM 0 H GLN A 3 -8.268 0.635 4.780 1.00 0.00 H new ATOM 0 HA GLN A 3 -7.118 -1.877 3.975 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -9.570 -0.278 3.257 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -9.086 -1.635 2.259 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -9.203 -3.171 4.156 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -9.425 -1.849 5.284 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -11.271 -3.308 5.824 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -12.809 -3.030 5.001 1.00 0.00 H new ATOM 83 N ILE A 5 -4.344 1.495 2.430 1.00 0.00 N ATOM 84 CA ILE A 5 -2.951 1.405 2.831 1.00 0.00 C ATOM 85 C ILE A 5 -2.478 -0.044 2.697 1.00 0.00 C ATOM 86 O ILE A 5 -1.498 -0.320 2.006 1.00 0.00 O ATOM 87 CB ILE A 5 -2.758 1.988 4.233 1.00 0.00 C ATOM 88 CG1 ILE A 5 -2.800 3.517 4.201 1.00 0.00 C ATOM 89 CG2 ILE A 5 -1.470 1.463 4.871 1.00 0.00 C ATOM 90 CD1 ILE A 5 -3.057 4.087 5.598 1.00 0.00 C ATOM 0 HA ILE A 5 -2.326 2.007 2.172 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.586 1.656 4.859 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.856 3.902 3.815 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.583 3.849 3.519 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -1.356 1.892 5.866 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -1.518 0.377 4.947 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.617 1.746 4.254 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -3.082 5.176 5.548 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.013 3.719 5.971 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -2.259 3.773 6.271 1.00 0.00 H new ATOM 102 N THR A 6 -3.196 -0.931 3.369 1.00 0.00 N ATOM 103 CA THR A 6 -2.770 -2.317 3.471 1.00 0.00 C ATOM 104 C THR A 6 -2.545 -2.909 2.079 1.00 0.00 C ATOM 105 O THR A 6 -1.557 -3.604 1.848 1.00 0.00 O ATOM 106 CB THR A 6 -3.815 -3.074 4.293 1.00 0.00 C ATOM 107 OG1 THR A 6 -3.724 -2.494 5.591 1.00 0.00 O ATOM 108 CG2 THR A 6 -3.437 -4.540 4.512 1.00 0.00 C ATOM 0 H THR A 6 -4.070 -0.717 3.849 1.00 0.00 H new ATOM 0 HA THR A 6 -1.811 -2.400 3.983 1.00 0.00 H new ATOM 0 HB THR A 6 -4.781 -3.019 3.791 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.353 -1.745 5.660 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.212 -5.031 5.101 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.342 -5.039 3.548 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.487 -4.595 5.044 1.00 0.00 H new