USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 74 hydrogens (2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 THR OG1 : rot -160:sc= -1.36! USER MOD Single : A 8 HIS :FLIP no HD1:sc= -1.49 F(o=-3.5!,f=-1.5) USER MOD Single : A 10 MET CE :methyl 149:sc= -2.24 (180deg=-5.51!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.823 0.527 -5.375 1.00 0.00 N ATOM 2 CA GLY A 1 -7.697 -0.845 -4.808 1.00 0.00 C ATOM 3 C GLY A 1 -7.201 -0.758 -3.364 1.00 0.00 C ATOM 4 O GLY A 1 -7.840 -0.173 -2.512 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.160 0.467 -6.357 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.501 1.076 -4.809 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.896 0.997 -5.356 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.660 -1.354 -4.843 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.003 -1.435 -5.407 1.00 0.00 H new ATOM 10 N ASN A 2 -6.057 -1.321 -3.084 1.00 0.00 N ATOM 11 CA ASN A 2 -5.513 -1.257 -1.708 1.00 0.00 C ATOM 12 C ASN A 2 -4.344 -0.286 -1.667 1.00 0.00 C ATOM 13 O ASN A 2 -3.193 -0.673 -1.682 1.00 0.00 O ATOM 14 CB ASN A 2 -5.045 -2.670 -1.359 1.00 0.00 C ATOM 15 CG ASN A 2 -6.218 -3.470 -0.794 1.00 0.00 C ATOM 16 OD1 ASN A 2 -6.949 -4.107 -1.527 1.00 0.00 O ATOM 17 ND2 ASN A 2 -6.429 -3.460 0.493 1.00 0.00 N ATOM 0 H ASN A 2 -5.477 -1.824 -3.756 1.00 0.00 H new ATOM 0 HA ASN A 2 -6.261 -0.909 -0.996 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -4.649 -3.163 -2.247 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -4.236 -2.627 -0.630 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -7.209 -3.987 0.886 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.814 -2.925 1.106 1.00 0.00 H new ATOM 24 N LEU A 3 -4.638 0.970 -1.552 1.00 0.00 N ATOM 25 CA LEU A 3 -3.545 1.982 -1.435 1.00 0.00 C ATOM 26 C LEU A 3 -2.654 1.462 -0.327 1.00 0.00 C ATOM 27 O LEU A 3 -1.452 1.634 -0.303 1.00 0.00 O ATOM 28 CB LEU A 3 -4.230 3.291 -1.036 1.00 0.00 C ATOM 29 CG LEU A 3 -4.613 4.071 -2.293 1.00 0.00 C ATOM 30 CD1 LEU A 3 -6.074 3.788 -2.646 1.00 0.00 C ATOM 31 CD2 LEU A 3 -4.433 5.570 -2.037 1.00 0.00 C ATOM 0 H LEU A 3 -5.585 1.348 -1.533 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.960 2.146 -2.340 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.119 3.082 -0.440 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.563 3.888 -0.414 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.973 3.762 -3.120 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.346 4.345 -3.543 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.204 2.721 -2.828 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -6.714 4.096 -1.819 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.706 6.127 -2.933 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.073 5.877 -1.210 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.392 5.774 -1.786 1.00 0.00 H new ATOM 43 N TRP A 4 -3.292 0.749 0.550 1.00 0.00 N ATOM 44 CA TRP A 4 -2.627 0.072 1.668 1.00 0.00 C ATOM 45 C TRP A 4 -1.239 -0.382 1.265 1.00 0.00 C ATOM 46 O TRP A 4 -0.227 0.119 1.712 1.00 0.00 O ATOM 47 CB TRP A 4 -3.508 -1.158 1.788 1.00 0.00 C ATOM 48 CG TRP A 4 -4.289 -1.113 3.009 1.00 0.00 C ATOM 49 CD1 TRP A 4 -3.967 -1.656 4.175 1.00 0.00 C ATOM 50 CD2 TRP A 4 -5.553 -0.504 3.150 1.00 0.00 C ATOM 51 NE1 TRP A 4 -4.992 -1.386 5.074 1.00 0.00 N ATOM 52 CE2 TRP A 4 -6.007 -0.662 4.464 1.00 0.00 C ATOM 53 CE3 TRP A 4 -6.317 0.176 2.231 1.00 0.00 C ATOM 54 CZ2 TRP A 4 -7.236 -0.138 4.867 1.00 0.00 C ATOM 55 CZ3 TRP A 4 -7.559 0.713 2.605 1.00 0.00 C ATOM 56 CH2 TRP A 4 -8.020 0.557 3.929 1.00 0.00 C ATOM 0 H TRP A 4 -4.302 0.607 0.526 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.516 0.684 2.563 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.174 -1.220 0.927 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.890 -2.056 1.779 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -3.066 -2.211 4.389 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -4.998 -1.680 6.051 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.961 0.297 1.219 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.580 -0.264 5.883 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -8.160 1.244 1.881 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -8.974 0.971 4.222 1.00 0.00 H new ATOM 67 N ALA A 5 -1.222 -1.357 0.413 1.00 0.00 N ATOM 68 CA ALA A 5 0.037 -1.933 -0.079 1.00 0.00 C ATOM 69 C ALA A 5 1.028 -0.836 -0.474 1.00 0.00 C ATOM 70 O ALA A 5 2.224 -1.045 -0.496 1.00 0.00 O ATOM 71 CB ALA A 5 -0.424 -2.729 -1.292 1.00 0.00 C ATOM 0 H ALA A 5 -2.061 -1.790 0.027 1.00 0.00 H new ATOM 0 HA ALA A 5 0.563 -2.535 0.661 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.434 -3.215 -1.756 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.143 -3.486 -0.979 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.893 -2.057 -2.011 1.00 0.00 H new ATOM 77 N THR A 6 0.543 0.335 -0.773 1.00 0.00 N ATOM 78 CA THR A 6 1.454 1.443 -1.147 1.00 0.00 C ATOM 79 C THR A 6 2.141 1.972 0.107 1.00 0.00 C ATOM 80 O THR A 6 3.059 2.764 0.042 1.00 0.00 O ATOM 81 CB THR A 6 0.541 2.508 -1.742 1.00 0.00 C ATOM 82 OG1 THR A 6 -0.512 1.881 -2.462 1.00 0.00 O ATOM 83 CG2 THR A 6 1.344 3.400 -2.683 1.00 0.00 C ATOM 0 H THR A 6 -0.449 0.571 -0.774 1.00 0.00 H new ATOM 0 HA THR A 6 2.233 1.138 -1.846 1.00 0.00 H new ATOM 0 HB THR A 6 0.120 3.115 -0.940 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.903 2.521 -3.093 1.00 0.00 H new ATOM 0 HG21 THR A 6 0.690 4.162 -3.108 1.00 0.00 H new ATOM 0 HG22 THR A 6 2.150 3.881 -2.129 1.00 0.00 H new ATOM 0 HG23 THR A 6 1.767 2.795 -3.485 1.00 0.00 H new ATOM 91 N GLY A 7 1.698 1.532 1.253 1.00 0.00 N ATOM 92 CA GLY A 7 2.318 2.002 2.516 1.00 0.00 C ATOM 93 C GLY A 7 3.078 0.847 3.166 1.00 0.00 C ATOM 94 O GLY A 7 3.800 1.025 4.126 1.00 0.00 O ATOM 0 H GLY A 7 0.933 0.867 1.365 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.996 2.831 2.315 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.551 2.375 3.194 1.00 0.00 H new ATOM 98 N HIS A 8 2.918 -0.340 2.648 1.00 0.00 N ATOM 99 CA HIS A 8 3.629 -1.514 3.233 1.00 0.00 C ATOM 100 C HIS A 8 4.992 -1.695 2.560 1.00 0.00 C ATOM 101 O HIS A 8 5.901 -2.272 3.124 1.00 0.00 O ATOM 102 CB HIS A 8 2.723 -2.710 2.943 1.00 0.00 C ATOM 103 CG HIS A 8 3.483 -3.985 3.181 1.00 0.00 C ATOM 104 ND1 HIS A 8 4.583 -4.526 2.562 1.00 0.00 N flip ATOM 105 CD2 HIS A 8 3.128 -4.884 4.175 1.00 0.00 C flip ATOM 106 CE1 HIS A 8 4.908 -5.740 3.160 1.00 0.00 C flip ATOM 107 NE2 HIS A 8 3.999 -5.908 4.125 1.00 0.00 N flip ATOM 0 H HIS A 8 2.325 -0.549 1.844 1.00 0.00 H new ATOM 0 HA HIS A 8 3.816 -1.395 4.300 1.00 0.00 H new ATOM 0 HB2 HIS A 8 1.841 -2.675 3.583 1.00 0.00 H new ATOM 0 HB3 HIS A 8 2.371 -2.671 1.912 1.00 0.00 H new ATOM 0 HD2 HIS A 8 2.303 -4.781 4.864 1.00 0.00 H new ATOM 0 HE1 HIS A 8 5.720 -6.403 2.900 1.00 0.00 H new ATOM 0 HE2 HIS A 8 3.969 -6.715 4.748 1.00 0.00 H new ATOM 115 N PHE A 9 5.141 -1.209 1.358 1.00 0.00 N ATOM 116 CA PHE A 9 6.447 -1.356 0.651 1.00 0.00 C ATOM 117 C PHE A 9 7.385 -0.210 1.034 1.00 0.00 C ATOM 118 O PHE A 9 8.583 -0.385 1.142 1.00 0.00 O ATOM 119 CB PHE A 9 6.101 -1.293 -0.836 1.00 0.00 C ATOM 120 CG PHE A 9 5.590 -2.638 -1.293 1.00 0.00 C ATOM 121 CD1 PHE A 9 6.332 -3.795 -1.026 1.00 0.00 C ATOM 122 CD2 PHE A 9 4.375 -2.729 -1.980 1.00 0.00 C ATOM 123 CE1 PHE A 9 5.859 -5.043 -1.448 1.00 0.00 C ATOM 124 CE2 PHE A 9 3.901 -3.977 -2.403 1.00 0.00 C ATOM 125 CZ PHE A 9 4.644 -5.134 -2.137 1.00 0.00 C ATOM 0 H PHE A 9 4.417 -0.717 0.835 1.00 0.00 H new ATOM 0 HA PHE A 9 6.957 -2.284 0.911 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.346 -0.527 -1.012 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.982 -1.012 -1.413 1.00 0.00 H new ATOM 0 HD1 PHE A 9 7.269 -3.725 -0.494 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.802 -1.836 -2.184 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.431 -5.935 -1.242 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.963 -4.047 -2.934 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.279 -6.097 -2.464 1.00 0.00 H new ATOM 135 N MET A 10 6.848 0.957 1.247 1.00 0.00 N ATOM 136 CA MET A 10 7.701 2.114 1.635 1.00 0.00 C ATOM 137 C MET A 10 7.485 2.416 3.113 1.00 0.00 C ATOM 138 O MET A 10 8.316 3.026 3.756 1.00 0.00 O ATOM 139 CB MET A 10 7.215 3.276 0.767 1.00 0.00 C ATOM 140 CG MET A 10 8.146 4.475 0.953 1.00 0.00 C ATOM 141 SD MET A 10 7.214 5.861 1.652 1.00 0.00 S ATOM 142 CE MET A 10 7.782 5.677 3.360 1.00 0.00 C ATOM 0 H MET A 10 5.852 1.161 1.169 1.00 0.00 H new ATOM 0 HA MET A 10 8.765 1.928 1.489 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.194 2.977 -0.281 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.196 3.547 1.041 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.972 4.209 1.613 1.00 0.00 H new ATOM 0 HG3 MET A 10 8.582 4.762 -0.004 1.00 0.00 H new ATOM 0 HE1 MET A 10 7.811 6.655 3.841 1.00 0.00 H new ATOM 0 HE2 MET A 10 7.097 5.025 3.903 1.00 0.00 H new ATOM 0 HE3 MET A 10 8.781 5.240 3.366 1.00 0.00 H new HETATM 152 N NH2 A 11 6.385 2.005 3.679 1.00 0.00 N TER 155 NH2 A 11