USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=4 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+ -134:sc= 0.00892 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 THR OG1 : rot -151:sc= -2.01! USER MOD Single : A 8 HIS :FLIP no HD1:sc= -1.19 F(o=-2.9!,f=-1.2) USER MOD Single : A 10 MET CE :methyl -98:sc= -0.697 (180deg=-1.43) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.880 0.599 -5.338 1.00 0.00 N ATOM 2 CA GLY A 1 -7.260 -0.716 -5.009 1.00 0.00 C ATOM 3 C GLY A 1 -6.801 -0.713 -3.549 1.00 0.00 C ATOM 4 O GLY A 1 -7.501 -0.252 -2.670 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.771 0.444 -5.852 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.073 1.121 -4.460 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.229 1.151 -5.932 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.977 -1.520 -5.174 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.412 -0.905 -5.667 1.00 0.00 H new ATOM 10 N ASN A 2 -5.623 -1.211 -3.288 1.00 0.00 N ATOM 11 CA ASN A 2 -5.114 -1.224 -1.897 1.00 0.00 C ATOM 12 C ASN A 2 -4.024 -0.177 -1.747 1.00 0.00 C ATOM 13 O ASN A 2 -2.846 -0.473 -1.768 1.00 0.00 O ATOM 14 CB ASN A 2 -4.546 -2.623 -1.656 1.00 0.00 C ATOM 15 CG ASN A 2 -5.666 -3.551 -1.187 1.00 0.00 C ATOM 16 OD1 ASN A 2 -6.328 -4.180 -1.987 1.00 0.00 O ATOM 17 ND2 ASN A 2 -5.903 -3.663 0.090 1.00 0.00 N ATOM 0 H ASN A 2 -4.993 -1.610 -3.984 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.900 -0.995 -1.177 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -4.099 -3.009 -2.572 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.755 -2.582 -0.907 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -6.646 -4.280 0.419 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.346 -3.134 0.760 1.00 0.00 H new ATOM 24 N LEU A 3 -4.414 1.039 -1.532 1.00 0.00 N ATOM 25 CA LEU A 3 -3.403 2.115 -1.302 1.00 0.00 C ATOM 26 C LEU A 3 -2.492 1.568 -0.224 1.00 0.00 C ATOM 27 O LEU A 3 -1.306 1.823 -0.161 1.00 0.00 O ATOM 28 CB LEU A 3 -4.191 3.329 -0.803 1.00 0.00 C ATOM 29 CG LEU A 3 -4.610 4.191 -1.996 1.00 0.00 C ATOM 30 CD1 LEU A 3 -5.970 3.720 -2.514 1.00 0.00 C ATOM 31 CD2 LEU A 3 -4.713 5.654 -1.555 1.00 0.00 C ATOM 0 H LEU A 3 -5.387 1.343 -1.504 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.819 2.401 -2.177 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.072 3.002 -0.250 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.581 3.914 -0.115 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.868 4.100 -2.789 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.268 4.334 -3.364 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.899 2.678 -2.826 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -6.713 3.812 -1.722 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.011 6.270 -2.404 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.456 5.744 -0.763 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.745 5.991 -1.185 1.00 0.00 H new ATOM 43 N TRP A 4 -3.087 0.736 0.574 1.00 0.00 N ATOM 44 CA TRP A 4 -2.390 0.014 1.642 1.00 0.00 C ATOM 45 C TRP A 4 -0.967 -0.307 1.229 1.00 0.00 C ATOM 46 O TRP A 4 0.002 0.210 1.748 1.00 0.00 O ATOM 47 CB TRP A 4 -3.180 -1.281 1.641 1.00 0.00 C ATOM 48 CG TRP A 4 -3.977 -1.398 2.848 1.00 0.00 C ATOM 49 CD1 TRP A 4 -3.625 -2.009 3.971 1.00 0.00 C ATOM 50 CD2 TRP A 4 -5.285 -0.901 3.016 1.00 0.00 C ATOM 51 NE1 TRP A 4 -4.678 -1.894 4.871 1.00 0.00 N ATOM 52 CE2 TRP A 4 -5.740 -1.203 4.305 1.00 0.00 C ATOM 53 CE3 TRP A 4 -6.089 -0.208 2.143 1.00 0.00 C ATOM 54 CZ2 TRP A 4 -7.012 -0.809 4.728 1.00 0.00 C ATOM 55 CZ3 TRP A 4 -7.374 0.200 2.538 1.00 0.00 C ATOM 56 CH2 TRP A 4 -7.836 -0.101 3.837 1.00 0.00 C ATOM 0 H TRP A 4 -4.083 0.523 0.517 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.335 0.554 2.587 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -3.829 -1.316 0.766 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.498 -2.128 1.566 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -2.685 -2.508 4.154 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -4.671 -2.267 5.820 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.732 0.024 1.150 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.356 -1.045 5.724 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -8.006 0.742 1.850 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -8.822 0.213 4.146 1.00 0.00 H new ATOM 67 N ALA A 5 -0.873 -1.192 0.289 1.00 0.00 N ATOM 68 CA ALA A 5 0.429 -1.642 -0.229 1.00 0.00 C ATOM 69 C ALA A 5 1.320 -0.453 -0.600 1.00 0.00 C ATOM 70 O ALA A 5 2.524 -0.579 -0.705 1.00 0.00 O ATOM 71 CB ALA A 5 0.028 -2.439 -1.461 1.00 0.00 C ATOM 0 H ALA A 5 -1.677 -1.636 -0.155 1.00 0.00 H new ATOM 0 HA ALA A 5 1.012 -2.216 0.491 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.921 -2.834 -1.945 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.620 -3.264 -1.166 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.505 -1.790 -2.156 1.00 0.00 H new ATOM 77 N THR A 6 0.744 0.700 -0.785 1.00 0.00 N ATOM 78 CA THR A 6 1.557 1.889 -1.132 1.00 0.00 C ATOM 79 C THR A 6 2.277 2.388 0.116 1.00 0.00 C ATOM 80 O THR A 6 3.142 3.238 0.054 1.00 0.00 O ATOM 81 CB THR A 6 0.541 2.922 -1.609 1.00 0.00 C ATOM 82 OG1 THR A 6 -0.505 2.267 -2.314 1.00 0.00 O ATOM 83 CG2 THR A 6 1.229 3.925 -2.530 1.00 0.00 C ATOM 0 H THR A 6 -0.259 0.868 -0.710 1.00 0.00 H new ATOM 0 HA THR A 6 2.315 1.683 -1.888 1.00 0.00 H new ATOM 0 HB THR A 6 0.125 3.447 -0.749 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.880 2.876 -2.984 1.00 0.00 H new ATOM 0 HG21 THR A 6 0.503 4.663 -2.871 1.00 0.00 H new ATOM 0 HG22 THR A 6 2.030 4.427 -1.987 1.00 0.00 H new ATOM 0 HG23 THR A 6 1.646 3.402 -3.391 1.00 0.00 H new ATOM 91 N GLY A 7 1.922 1.858 1.254 1.00 0.00 N ATOM 92 CA GLY A 7 2.582 2.294 2.510 1.00 0.00 C ATOM 93 C GLY A 7 3.290 1.100 3.148 1.00 0.00 C ATOM 94 O GLY A 7 4.109 1.249 4.033 1.00 0.00 O ATOM 0 H GLY A 7 1.204 1.143 1.365 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.299 3.088 2.301 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.844 2.705 3.199 1.00 0.00 H new ATOM 98 N HIS A 8 2.979 -0.086 2.702 1.00 0.00 N ATOM 99 CA HIS A 8 3.631 -1.296 3.279 1.00 0.00 C ATOM 100 C HIS A 8 4.906 -1.632 2.500 1.00 0.00 C ATOM 101 O HIS A 8 5.826 -2.229 3.022 1.00 0.00 O ATOM 102 CB HIS A 8 2.600 -2.413 3.127 1.00 0.00 C ATOM 103 CG HIS A 8 3.254 -3.741 3.391 1.00 0.00 C ATOM 104 ND1 HIS A 8 4.231 -4.432 2.718 1.00 0.00 N flip ATOM 105 CD2 HIS A 8 2.911 -4.531 4.478 1.00 0.00 C flip ATOM 106 CE1 HIS A 8 4.492 -5.632 3.375 1.00 0.00 C flip ATOM 107 NE2 HIS A 8 3.671 -5.641 4.428 1.00 0.00 N flip ATOM 0 H HIS A 8 2.301 -0.270 1.962 1.00 0.00 H new ATOM 0 HA HIS A 8 3.923 -1.151 4.319 1.00 0.00 H new ATOM 0 HB2 HIS A 8 1.775 -2.258 3.822 1.00 0.00 H new ATOM 0 HB3 HIS A 8 2.177 -2.398 2.122 1.00 0.00 H new ATOM 0 HD2 HIS A 8 2.169 -4.298 5.228 1.00 0.00 H new ATOM 0 HE1 HIS A 8 5.205 -6.392 3.093 1.00 0.00 H new ATOM 0 HE2 HIS A 8 3.625 -6.397 5.111 1.00 0.00 H new ATOM 115 N PHE A 9 4.966 -1.252 1.253 1.00 0.00 N ATOM 116 CA PHE A 9 6.181 -1.549 0.441 1.00 0.00 C ATOM 117 C PHE A 9 7.200 -0.418 0.580 1.00 0.00 C ATOM 118 O PHE A 9 8.330 -0.629 0.973 1.00 0.00 O ATOM 119 CB PHE A 9 5.680 -1.646 -1.000 1.00 0.00 C ATOM 120 CG PHE A 9 5.064 -3.005 -1.231 1.00 0.00 C ATOM 121 CD1 PHE A 9 5.784 -4.163 -0.910 1.00 0.00 C ATOM 122 CD2 PHE A 9 3.774 -3.109 -1.763 1.00 0.00 C ATOM 123 CE1 PHE A 9 5.213 -5.423 -1.124 1.00 0.00 C ATOM 124 CE2 PHE A 9 3.203 -4.369 -1.977 1.00 0.00 C ATOM 125 CZ PHE A 9 3.923 -5.526 -1.657 1.00 0.00 C ATOM 0 H PHE A 9 4.227 -0.749 0.761 1.00 0.00 H new ATOM 0 HA PHE A 9 6.678 -2.464 0.762 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.945 -0.865 -1.194 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.505 -1.487 -1.694 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.779 -4.084 -0.498 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.218 -2.216 -2.009 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.768 -6.316 -0.878 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.208 -4.448 -2.389 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.483 -6.498 -1.821 1.00 0.00 H new ATOM 135 N MET A 10 6.802 0.782 0.270 1.00 0.00 N ATOM 136 CA MET A 10 7.735 1.935 0.393 1.00 0.00 C ATOM 137 C MET A 10 7.336 2.768 1.605 1.00 0.00 C ATOM 138 O MET A 10 8.135 3.500 2.154 1.00 0.00 O ATOM 139 CB MET A 10 7.554 2.735 -0.898 1.00 0.00 C ATOM 140 CG MET A 10 8.766 2.519 -1.807 1.00 0.00 C ATOM 141 SD MET A 10 9.057 0.744 -2.010 1.00 0.00 S ATOM 142 CE MET A 10 10.629 0.668 -1.116 1.00 0.00 C ATOM 0 H MET A 10 5.867 1.015 -0.065 1.00 0.00 H new ATOM 0 HA MET A 10 8.773 1.631 0.528 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.643 2.421 -1.408 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.442 3.795 -0.669 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.594 2.984 -2.778 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.647 2.996 -1.377 1.00 0.00 H new ATOM 0 HE1 MET A 10 11.454 0.694 -1.828 1.00 0.00 H new ATOM 0 HE2 MET A 10 10.705 1.521 -0.441 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.676 -0.256 -0.540 1.00 0.00 H new HETATM 152 N NH2 A 11 6.113 2.679 2.045 1.00 0.00 N TER 155 NH2 A 11