USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 72 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 GLY N :NH3+ 139:sc= 0.0116 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.2 X(o=-0.2,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.104 X(o=-0.1,f=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.646 12.051 3.918 1.00 25.14 N ATOM 2 CA GLY A 1 -0.615 10.932 2.995 1.00 52.34 C ATOM 3 C GLY A 1 -0.388 9.608 3.696 1.00 72.24 C ATOM 4 O GLY A 1 0.365 9.532 4.666 1.00 4.32 O ATOM 0 H1 GLY A 1 -0.131 12.855 3.506 1.00 25.14 H new ATOM 0 H2 GLY A 1 -1.633 12.326 4.097 1.00 25.14 H new ATOM 0 H3 GLY A 1 -0.196 11.775 4.814 1.00 25.14 H new ATOM 0 HA2 GLY A 1 -1.556 10.892 2.446 1.00 52.34 H new ATOM 0 HA3 GLY A 1 0.176 11.092 2.262 1.00 52.34 H new ATOM 10 N ASN A 2 -1.040 8.560 3.204 1.00 24.21 N ATOM 11 CA ASN A 2 -0.907 7.232 3.791 1.00 24.32 C ATOM 12 C ASN A 2 0.180 6.429 3.082 1.00 31.22 C ATOM 13 O ASN A 2 0.809 6.913 2.142 1.00 52.43 O ATOM 14 CB ASN A 2 -2.239 6.483 3.719 1.00 34.31 C ATOM 15 CG ASN A 2 -3.099 6.711 4.947 1.00 64.11 C ATOM 16 OD1 ASN A 2 -3.978 7.573 4.952 1.00 14.41 O ATOM 17 ND2 ASN A 2 -2.848 5.938 5.997 1.00 10.03 N ATOM 0 H ASN A 2 -1.666 8.605 2.400 1.00 24.21 H new ATOM 0 HA ASN A 2 -0.622 7.352 4.836 1.00 24.32 H new ATOM 0 HB2 ASN A 2 -2.785 6.804 2.832 1.00 34.31 H new ATOM 0 HB3 ASN A 2 -2.047 5.416 3.607 1.00 34.31 H new ATOM 0 HD21 ASN A 2 -3.394 6.046 6.852 1.00 10.03 H new ATOM 0 HD22 ASN A 2 -2.110 5.236 5.949 1.00 10.03 H new ATOM 24 N HIS A 3 0.393 5.199 3.539 1.00 4.52 N ATOM 25 CA HIS A 3 1.402 4.329 2.947 1.00 75.44 C ATOM 26 C HIS A 3 0.855 3.625 1.709 1.00 61.51 C ATOM 27 O HIS A 3 -0.230 3.951 1.227 1.00 11.13 O ATOM 28 CB HIS A 3 1.876 3.292 3.968 1.00 74.13 C ATOM 29 CG HIS A 3 3.373 3.187 4.066 1.00 41.24 C ATOM 30 ND1 HIS A 3 4.134 4.080 4.801 1.00 4.12 N ATOM 31 CD2 HIS A 3 4.223 2.279 3.508 1.00 12.52 C ATOM 32 CE1 HIS A 3 5.400 3.706 4.678 1.00 34.52 C ATOM 33 NE2 HIS A 3 5.502 2.623 3.906 1.00 1.02 N ATOM 0 H HIS A 3 -0.119 4.783 4.317 1.00 4.52 H new ATOM 0 HA HIS A 3 2.248 4.948 2.648 1.00 75.44 H new ATOM 0 HB2 HIS A 3 1.473 3.548 4.948 1.00 74.13 H new ATOM 0 HB3 HIS A 3 1.468 2.317 3.700 1.00 74.13 H new ATOM 0 HD2 HIS A 3 3.949 1.448 2.875 1.00 12.52 H new ATOM 0 HE1 HIS A 3 6.236 4.210 5.140 1.00 34.52 H new ATOM 0 HE2 HIS A 3 6.364 2.138 3.656 1.00 1.02 H new ATOM 41 N TRP A 4 1.611 2.659 1.200 1.00 51.32 N ATOM 42 CA TRP A 4 1.202 1.911 0.018 1.00 31.12 C ATOM 43 C TRP A 4 0.849 0.472 0.380 1.00 13.21 C ATOM 44 O TRP A 4 -0.176 -0.053 -0.056 1.00 71.54 O ATOM 45 CB TRP A 4 2.313 1.927 -1.032 1.00 42.41 C ATOM 46 CG TRP A 4 3.644 1.494 -0.496 1.00 75.12 C ATOM 47 CD1 TRP A 4 4.566 2.275 0.139 1.00 14.53 C ATOM 48 CD2 TRP A 4 4.202 0.176 -0.549 1.00 15.42 C ATOM 49 NE1 TRP A 4 5.663 1.523 0.484 1.00 13.31 N ATOM 50 CE2 TRP A 4 5.464 0.231 0.073 1.00 55.40 C ATOM 51 CE3 TRP A 4 3.757 -1.046 -1.062 1.00 24.03 C ATOM 52 CZ2 TRP A 4 6.284 -0.887 0.195 1.00 23.12 C ATOM 53 CZ3 TRP A 4 4.571 -2.155 -0.940 1.00 74.25 C ATOM 54 CH2 TRP A 4 5.823 -2.071 -0.316 1.00 11.22 C ATOM 0 H TRP A 4 2.511 2.376 1.588 1.00 51.32 H new ATOM 0 HA TRP A 4 0.315 2.391 -0.395 1.00 31.12 H new ATOM 0 HB2 TRP A 4 2.032 1.273 -1.858 1.00 42.41 H new ATOM 0 HB3 TRP A 4 2.404 2.934 -1.439 1.00 42.41 H new ATOM 0 HD1 TRP A 4 4.450 3.330 0.341 1.00 14.53 H new ATOM 0 HE1 TRP A 4 6.491 1.870 0.968 1.00 13.31 H new ATOM 0 HE3 TRP A 4 2.794 -1.121 -1.545 1.00 24.03 H new ATOM 0 HZ2 TRP A 4 7.249 -0.823 0.675 1.00 23.12 H new ATOM 0 HZ3 TRP A 4 4.237 -3.104 -1.333 1.00 74.25 H new ATOM 0 HH2 TRP A 4 6.436 -2.957 -0.237 1.00 11.22 H new ATOM 65 N ALA A 5 1.703 -0.160 1.178 1.00 43.11 N ATOM 66 CA ALA A 5 1.480 -1.536 1.599 1.00 31.31 C ATOM 67 C ALA A 5 0.094 -1.705 2.213 1.00 55.30 C ATOM 68 O ALA A 5 -0.494 -2.784 2.156 1.00 34.22 O ATOM 69 CB ALA A 5 2.553 -1.967 2.589 1.00 42.11 C ATOM 0 H ALA A 5 2.556 0.260 1.546 1.00 43.11 H new ATOM 0 HA ALA A 5 1.539 -2.173 0.716 1.00 31.31 H new ATOM 0 HB1 ALA A 5 2.373 -2.998 2.895 1.00 42.11 H new ATOM 0 HB2 ALA A 5 3.533 -1.894 2.118 1.00 42.11 H new ATOM 0 HB3 ALA A 5 2.522 -1.318 3.464 1.00 42.11 H new ATOM 75 N VAL A 6 -0.422 -0.630 2.800 1.00 65.31 N ATOM 76 CA VAL A 6 -1.741 -0.659 3.424 1.00 45.20 C ATOM 77 C VAL A 6 -2.789 -1.214 2.469 1.00 13.03 C ATOM 78 O VAL A 6 -3.771 -1.821 2.892 1.00 32.13 O ATOM 79 CB VAL A 6 -2.172 0.744 3.887 1.00 54.01 C ATOM 80 CG1 VAL A 6 -1.220 1.276 4.947 1.00 11.44 C ATOM 81 CG2 VAL A 6 -2.248 1.695 2.701 1.00 51.44 C ATOM 0 H VAL A 6 0.052 0.271 2.857 1.00 65.31 H new ATOM 0 HA VAL A 6 -1.667 -1.313 4.293 1.00 45.20 H new ATOM 0 HB VAL A 6 -3.165 0.671 4.331 1.00 54.01 H new ATOM 0 HG11 VAL A 6 -1.543 2.269 5.261 1.00 11.44 H new ATOM 0 HG12 VAL A 6 -1.221 0.606 5.807 1.00 11.44 H new ATOM 0 HG13 VAL A 6 -0.213 1.335 4.535 1.00 11.44 H new ATOM 0 HG21 VAL A 6 -2.554 2.683 3.046 1.00 51.44 H new ATOM 0 HG22 VAL A 6 -1.269 1.764 2.226 1.00 51.44 H new ATOM 0 HG23 VAL A 6 -2.975 1.321 1.980 1.00 51.44 H new ATOM 91 N GLY A 7 -2.574 -1.001 1.174 1.00 13.43 N ATOM 92 CA GLY A 7 -3.510 -1.486 0.176 1.00 54.12 C ATOM 93 C GLY A 7 -2.861 -2.431 -0.815 1.00 54.24 C ATOM 94 O GLY A 7 -3.510 -3.342 -1.332 1.00 61.12 O ATOM 0 H GLY A 7 -1.768 -0.501 0.798 1.00 13.43 H new ATOM 0 HA2 GLY A 7 -4.335 -1.996 0.673 1.00 54.12 H new ATOM 0 HA3 GLY A 7 -3.936 -0.638 -0.360 1.00 54.12 H new ATOM 98 N HIS A 8 -1.577 -2.215 -1.084 1.00 71.13 N ATOM 99 CA HIS A 8 -0.841 -3.055 -2.022 1.00 71.22 C ATOM 100 C HIS A 8 -0.466 -4.388 -1.380 1.00 45.34 C ATOM 101 O HIS A 8 -0.176 -5.363 -2.073 1.00 12.31 O ATOM 102 CB HIS A 8 0.418 -2.334 -2.504 1.00 10.14 C ATOM 103 CG HIS A 8 0.421 -2.033 -3.977 1.00 10.32 C ATOM 104 ND1 HIS A 8 1.547 -2.196 -4.767 1.00 64.25 N ATOM 105 CD2 HIS A 8 -0.585 -1.579 -4.776 1.00 41.04 C ATOM 106 CE1 HIS A 8 1.210 -1.846 -6.000 1.00 22.13 C ATOM 107 NE2 HIS A 8 -0.067 -1.466 -6.055 1.00 54.22 N ATOM 0 H HIS A 8 -1.025 -1.466 -0.666 1.00 71.13 H new ATOM 0 HA HIS A 8 -1.486 -3.254 -2.878 1.00 71.22 H new ATOM 0 HB2 HIS A 8 0.524 -1.400 -1.952 1.00 10.14 H new ATOM 0 HB3 HIS A 8 1.289 -2.945 -2.266 1.00 10.14 H new ATOM 0 HD2 HIS A 8 -1.595 -1.351 -4.470 1.00 41.04 H new ATOM 0 HE1 HIS A 8 1.880 -1.866 -6.847 1.00 22.13 H new ATOM 0 HE2 HIS A 8 -0.569 -1.151 -6.885 1.00 54.22 H new ATOM 115 N LEU A 9 -0.473 -4.421 -0.052 1.00 21.42 N ATOM 116 CA LEU A 9 -0.134 -5.634 0.685 1.00 41.31 C ATOM 117 C LEU A 9 -1.283 -6.059 1.593 1.00 31.44 C ATOM 118 O LEU A 9 -1.954 -7.058 1.335 1.00 71.31 O ATOM 119 CB LEU A 9 1.131 -5.413 1.514 1.00 41.42 C ATOM 120 CG LEU A 9 2.459 -5.637 0.788 1.00 23.42 C ATOM 121 CD1 LEU A 9 3.630 -5.333 1.709 1.00 23.12 C ATOM 122 CD2 LEU A 9 2.545 -7.064 0.266 1.00 13.41 C ATOM 0 H LEU A 9 -0.710 -3.622 0.537 1.00 21.42 H new ATOM 0 HA LEU A 9 0.047 -6.430 -0.037 1.00 41.31 H new ATOM 0 HB2 LEU A 9 1.117 -4.392 1.896 1.00 41.42 H new ATOM 0 HB3 LEU A 9 1.096 -6.077 2.378 1.00 41.42 H new ATOM 0 HG LEU A 9 2.507 -4.956 -0.061 1.00 23.42 H new ATOM 0 HD11 LEU A 9 4.566 -5.498 1.175 1.00 23.12 H new ATOM 0 HD12 LEU A 9 3.577 -4.294 2.035 1.00 23.12 H new ATOM 0 HD13 LEU A 9 3.588 -5.988 2.579 1.00 23.12 H new ATOM 0 HD21 LEU A 9 3.496 -7.207 -0.248 1.00 13.41 H new ATOM 0 HD22 LEU A 9 2.475 -7.762 1.101 1.00 13.41 H new ATOM 0 HD23 LEU A 9 1.726 -7.247 -0.429 1.00 13.41 H new ATOM 134 N MET A 10 -1.507 -5.293 2.655 1.00 55.43 N ATOM 135 CA MET A 10 -2.578 -5.588 3.599 1.00 61.35 C ATOM 136 C MET A 10 -3.804 -4.728 3.317 1.00 33.05 C ATOM 137 O MET A 10 -4.815 -4.820 4.017 1.00 55.04 O ATOM 138 CB MET A 10 -2.099 -5.359 5.035 1.00 54.11 C ATOM 139 CG MET A 10 -1.948 -3.890 5.397 1.00 32.32 C ATOM 140 SD MET A 10 -1.024 -3.644 6.926 1.00 33.13 S ATOM 141 CE MET A 10 0.491 -2.929 6.294 1.00 44.11 C ATOM 0 H MET A 10 -0.961 -4.463 2.884 1.00 55.43 H new ATOM 0 HA MET A 10 -2.856 -6.635 3.479 1.00 61.35 H new ATOM 0 HB2 MET A 10 -2.805 -5.824 5.723 1.00 54.11 H new ATOM 0 HB3 MET A 10 -1.141 -5.860 5.174 1.00 54.11 H new ATOM 0 HG2 MET A 10 -1.443 -3.369 4.584 1.00 32.32 H new ATOM 0 HG3 MET A 10 -2.936 -3.441 5.498 1.00 32.32 H new ATOM 0 HE1 MET A 10 1.168 -2.720 7.122 1.00 44.11 H new ATOM 0 HE2 MET A 10 0.965 -3.630 5.606 1.00 44.11 H new ATOM 0 HE3 MET A 10 0.264 -2.002 5.768 1.00 44.11 H new TER 151 MET A 10