USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=2 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= -0.343 K(o=-0.34,f=-3.3!) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS :FLIP no HD1:sc= -10.2! C(o=-14!,f=-10!) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.787 -0.217 4.165 1.00 0.00 N ATOM 2 CA GLY A 1 9.862 0.868 3.731 1.00 0.00 C ATOM 3 C GLY A 1 8.668 0.260 2.992 1.00 0.00 C ATOM 4 O GLY A 1 8.569 0.338 1.783 1.00 0.00 O ATOM 0 H1 GLY A 1 11.598 0.198 4.667 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.284 -0.869 4.800 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.126 -0.738 3.331 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.517 1.433 4.597 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.386 1.568 3.081 1.00 0.00 H new ATOM 10 N ASN A 2 7.759 -0.343 3.707 1.00 0.00 N ATOM 11 CA ASN A 2 6.570 -0.953 3.044 1.00 0.00 C ATOM 12 C ASN A 2 5.690 0.134 2.428 1.00 0.00 C ATOM 13 O ASN A 2 4.964 0.826 3.115 1.00 0.00 O ATOM 14 CB ASN A 2 5.818 -1.677 4.160 1.00 0.00 C ATOM 15 CG ASN A 2 6.626 -2.894 4.615 1.00 0.00 C ATOM 16 OD1 ASN A 2 7.822 -2.954 4.412 1.00 0.00 O ATOM 17 ND2 ASN A 2 6.018 -3.874 5.225 1.00 0.00 N ATOM 0 H ASN A 2 7.787 -0.440 4.722 1.00 0.00 H new ATOM 0 HA ASN A 2 6.853 -1.629 2.237 1.00 0.00 H new ATOM 0 HB2 ASN A 2 5.654 -1.002 5.000 1.00 0.00 H new ATOM 0 HB3 ASN A 2 4.836 -1.991 3.807 1.00 0.00 H new ATOM 0 HD21 ASN A 2 6.547 -4.690 5.531 1.00 0.00 H new ATOM 0 HD22 ASN A 2 5.014 -3.824 5.396 1.00 0.00 H new ATOM 24 N LEU A 3 5.733 0.274 1.133 1.00 0.00 N ATOM 25 CA LEU A 3 4.885 1.296 0.466 1.00 0.00 C ATOM 26 C LEU A 3 3.694 0.591 -0.180 1.00 0.00 C ATOM 27 O LEU A 3 2.693 1.197 -0.506 1.00 0.00 O ATOM 28 CB LEU A 3 5.796 1.956 -0.585 1.00 0.00 C ATOM 29 CG LEU A 3 5.660 1.253 -1.943 1.00 0.00 C ATOM 30 CD1 LEU A 3 6.350 2.087 -3.024 1.00 0.00 C ATOM 31 CD2 LEU A 3 6.310 -0.126 -1.876 1.00 0.00 C ATOM 0 H LEU A 3 6.321 -0.277 0.508 1.00 0.00 H new ATOM 0 HA LEU A 3 4.487 2.046 1.150 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.536 3.009 -0.688 1.00 0.00 H new ATOM 0 HB3 LEU A 3 6.833 1.915 -0.251 1.00 0.00 H new ATOM 0 HG LEU A 3 4.603 1.144 -2.186 1.00 0.00 H new ATOM 0 HD11 LEU A 3 6.252 1.586 -3.987 1.00 0.00 H new ATOM 0 HD12 LEU A 3 5.884 3.071 -3.077 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.406 2.199 -2.779 1.00 0.00 H new ATOM 0 HD21 LEU A 3 6.211 -0.622 -2.842 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.366 -0.019 -1.629 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.817 -0.724 -1.109 1.00 0.00 H new ATOM 43 N TRP A 4 3.806 -0.699 -0.355 1.00 0.00 N ATOM 44 CA TRP A 4 2.697 -1.469 -0.968 1.00 0.00 C ATOM 45 C TRP A 4 1.641 -1.764 0.080 1.00 0.00 C ATOM 46 O TRP A 4 0.718 -2.523 -0.145 1.00 0.00 O ATOM 47 CB TRP A 4 3.338 -2.752 -1.471 1.00 0.00 C ATOM 48 CG TRP A 4 3.819 -3.594 -0.336 1.00 0.00 C ATOM 49 CD1 TRP A 4 3.821 -3.247 0.971 1.00 0.00 C ATOM 50 CD2 TRP A 4 4.362 -4.934 -0.403 1.00 0.00 C ATOM 51 NE1 TRP A 4 4.343 -4.297 1.708 1.00 0.00 N ATOM 52 CE2 TRP A 4 4.692 -5.362 0.900 1.00 0.00 C ATOM 53 CE3 TRP A 4 4.596 -5.806 -1.472 1.00 0.00 C ATOM 54 CZ2 TRP A 4 5.244 -6.622 1.136 1.00 0.00 C ATOM 55 CZ3 TRP A 4 5.150 -7.077 -1.245 1.00 0.00 C ATOM 56 CH2 TRP A 4 5.474 -7.483 0.058 1.00 0.00 C ATOM 0 H TRP A 4 4.624 -1.251 -0.097 1.00 0.00 H new ATOM 0 HA TRP A 4 2.203 -0.927 -1.775 1.00 0.00 H new ATOM 0 HB2 TRP A 4 2.617 -3.314 -2.064 1.00 0.00 H new ATOM 0 HB3 TRP A 4 4.173 -2.511 -2.129 1.00 0.00 H new ATOM 0 HD1 TRP A 4 3.473 -2.307 1.373 1.00 0.00 H new ATOM 0 HE1 TRP A 4 4.456 -4.285 2.722 1.00 0.00 H new ATOM 0 HE3 TRP A 4 4.349 -5.500 -2.478 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 5.491 -6.929 2.141 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 5.327 -7.743 -2.076 1.00 0.00 H new ATOM 0 HH2 TRP A 4 5.901 -8.460 0.229 1.00 0.00 H new ATOM 67 N ALA A 5 1.761 -1.158 1.229 1.00 0.00 N ATOM 68 CA ALA A 5 0.762 -1.393 2.280 1.00 0.00 C ATOM 69 C ALA A 5 -0.492 -0.571 1.955 1.00 0.00 C ATOM 70 O ALA A 5 -1.401 -0.451 2.753 1.00 0.00 O ATOM 71 CB ALA A 5 1.414 -0.903 3.573 1.00 0.00 C ATOM 0 H ALA A 5 2.511 -0.512 1.475 1.00 0.00 H new ATOM 0 HA ALA A 5 0.465 -2.438 2.364 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.725 -1.047 4.405 1.00 0.00 H new ATOM 0 HB2 ALA A 5 2.328 -1.468 3.757 1.00 0.00 H new ATOM 0 HB3 ALA A 5 1.655 0.156 3.480 1.00 0.00 H new ATOM 77 N THR A 6 -0.520 0.020 0.786 1.00 0.00 N ATOM 78 CA THR A 6 -1.673 0.861 0.372 1.00 0.00 C ATOM 79 C THR A 6 -2.303 0.286 -0.890 1.00 0.00 C ATOM 80 O THR A 6 -3.498 0.093 -0.986 1.00 0.00 O ATOM 81 CB THR A 6 -1.015 2.222 0.116 1.00 0.00 C ATOM 82 OG1 THR A 6 -1.683 3.226 0.865 1.00 0.00 O ATOM 83 CG2 THR A 6 -1.025 2.599 -1.375 1.00 0.00 C ATOM 0 H THR A 6 0.224 -0.050 0.092 1.00 0.00 H new ATOM 0 HA THR A 6 -2.480 0.918 1.103 1.00 0.00 H new ATOM 0 HB THR A 6 0.026 2.148 0.432 1.00 0.00 H new ATOM 0 HG1 THR A 6 -1.259 4.094 0.700 1.00 0.00 H new ATOM 0 HG21 THR A 6 -0.549 3.570 -1.508 1.00 0.00 H new ATOM 0 HG22 THR A 6 -0.479 1.846 -1.944 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.054 2.648 -1.731 1.00 0.00 H new ATOM 91 N GLY A 7 -1.479 0.016 -1.854 1.00 0.00 N ATOM 92 CA GLY A 7 -1.977 -0.549 -3.140 1.00 0.00 C ATOM 93 C GLY A 7 -3.022 -1.620 -2.846 1.00 0.00 C ATOM 94 O GLY A 7 -3.881 -1.906 -3.656 1.00 0.00 O ATOM 0 H GLY A 7 -0.470 0.162 -1.810 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.411 0.240 -3.754 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.150 -0.977 -3.707 1.00 0.00 H new ATOM 98 N HIS A 8 -2.958 -2.211 -1.688 1.00 0.00 N ATOM 99 CA HIS A 8 -3.954 -3.261 -1.333 1.00 0.00 C ATOM 100 C HIS A 8 -5.327 -2.628 -1.107 1.00 0.00 C ATOM 101 O HIS A 8 -6.329 -3.069 -1.634 1.00 0.00 O ATOM 102 CB HIS A 8 -3.402 -3.902 -0.054 1.00 0.00 C ATOM 103 CG HIS A 8 -3.869 -3.173 1.167 1.00 0.00 C ATOM 104 ND1 HIS A 8 -3.190 -2.406 2.060 1.00 0.00 N flip ATOM 105 CD2 HIS A 8 -5.186 -3.194 1.600 1.00 0.00 C flip ATOM 106 CE1 HIS A 8 -4.057 -1.943 3.045 1.00 0.00 C flip ATOM 107 NE2 HIS A 8 -5.250 -2.449 2.720 1.00 0.00 N flip ATOM 0 H HIS A 8 -2.260 -2.014 -0.971 1.00 0.00 H new ATOM 0 HA HIS A 8 -4.092 -4.002 -2.120 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.719 -4.944 -0.001 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -2.312 -3.901 -0.086 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -6.008 -3.711 1.127 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -3.818 -1.312 3.888 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -6.104 -2.291 3.254 1.00 0.00 H new ATOM 115 N PHE A 9 -5.365 -1.590 -0.333 1.00 0.00 N ATOM 116 CA PHE A 9 -6.639 -0.894 -0.055 1.00 0.00 C ATOM 117 C PHE A 9 -7.060 -0.091 -1.272 1.00 0.00 C ATOM 118 O PHE A 9 -8.136 0.469 -1.323 1.00 0.00 O ATOM 119 CB PHE A 9 -6.275 0.051 1.068 1.00 0.00 C ATOM 120 CG PHE A 9 -7.147 -0.200 2.274 1.00 0.00 C ATOM 121 CD1 PHE A 9 -8.468 -0.633 2.110 1.00 0.00 C ATOM 122 CD2 PHE A 9 -6.632 0.003 3.560 1.00 0.00 C ATOM 123 CE1 PHE A 9 -9.273 -0.864 3.232 1.00 0.00 C ATOM 124 CE2 PHE A 9 -7.437 -0.229 4.682 1.00 0.00 C ATOM 125 CZ PHE A 9 -8.758 -0.662 4.518 1.00 0.00 C ATOM 0 H PHE A 9 -4.549 -1.187 0.128 1.00 0.00 H new ATOM 0 HA PHE A 9 -7.457 -1.571 0.190 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -5.227 -0.080 1.336 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -6.392 1.082 0.736 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -8.866 -0.789 1.118 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -5.613 0.339 3.687 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -10.292 -1.198 3.105 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -7.039 -0.074 5.674 1.00 0.00 H new ATOM 0 HZ PHE A 9 -9.380 -0.840 5.383 1.00 0.00 H new ATOM 135 N MET A 10 -6.219 -0.034 -2.258 1.00 0.00 N ATOM 136 CA MET A 10 -6.573 0.727 -3.466 1.00 0.00 C ATOM 137 C MET A 10 -6.967 -0.258 -4.533 1.00 0.00 C ATOM 138 O MET A 10 -6.947 0.038 -5.711 1.00 0.00 O ATOM 139 CB MET A 10 -5.315 1.503 -3.858 1.00 0.00 C ATOM 140 CG MET A 10 -5.650 2.990 -3.990 1.00 0.00 C ATOM 141 SD MET A 10 -6.456 3.287 -5.583 1.00 0.00 S ATOM 142 CE MET A 10 -6.278 5.088 -5.595 1.00 0.00 C ATOM 0 H MET A 10 -5.303 -0.483 -2.275 1.00 0.00 H new ATOM 0 HA MET A 10 -7.404 1.416 -3.316 1.00 0.00 H new ATOM 0 HB2 MET A 10 -4.538 1.360 -3.107 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.920 1.124 -4.801 1.00 0.00 H new ATOM 0 HG2 MET A 10 -6.305 3.300 -3.176 1.00 0.00 H new ATOM 0 HG3 MET A 10 -4.741 3.587 -3.913 1.00 0.00 H new ATOM 0 HE1 MET A 10 -6.716 5.491 -6.508 1.00 0.00 H new ATOM 0 HE2 MET A 10 -6.790 5.510 -4.730 1.00 0.00 H new ATOM 0 HE3 MET A 10 -5.221 5.349 -5.554 1.00 0.00 H new HETATM 152 N NH2 A 11 -7.321 -1.439 -4.147 1.00 0.00 N TER 155 NH2 A 11