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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.614 K(o=-0.61,f=-4!) USER MOD Single : A 3 HIS : no HD1:sc= -0.259 X(o=-0.26,f=-0.087) USER MOD Single : A 8 HIS : no HD1:sc= -0.429 K(o=-0.43,f=-1.5) USER MOD Single : A 10 MET CE :methyl 155:sc= -0.881 (180deg=-1.33) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.985 9.855 -3.676 1.00 51.50 N ATOM 2 CA GLY A 1 6.834 9.056 -4.879 1.00 75.14 C ATOM 3 C GLY A 1 5.458 8.431 -4.988 1.00 63.43 C ATOM 4 O GLY A 1 4.790 8.561 -6.013 1.00 62.14 O ATOM 0 H1 GLY A 1 7.942 10.261 -3.647 1.00 51.50 H new ATOM 0 H2 GLY A 1 6.283 10.622 -3.679 1.00 51.50 H new ATOM 0 H3 GLY A 1 6.838 9.254 -2.840 1.00 51.50 H new ATOM 0 HA2 GLY A 1 7.016 9.682 -5.753 1.00 75.14 H new ATOM 0 HA3 GLY A 1 7.589 8.270 -4.887 1.00 75.14 H new ATOM 10 N ASN A 2 5.034 7.746 -3.930 1.00 41.14 N ATOM 11 CA ASN A 2 3.729 7.095 -3.914 1.00 70.15 C ATOM 12 C ASN A 2 3.430 6.512 -2.536 1.00 42.24 C ATOM 13 O ASN A 2 4.260 5.815 -1.952 1.00 53.12 O ATOM 14 CB ASN A 2 3.673 5.990 -4.971 1.00 20.13 C ATOM 15 CG ASN A 2 4.611 4.840 -4.655 1.00 11.42 C ATOM 16 OD1 ASN A 2 5.643 5.026 -4.009 1.00 51.14 O ATOM 17 ND2 ASN A 2 4.256 3.645 -5.112 1.00 14.24 N ATOM 0 H ASN A 2 5.575 7.628 -3.073 1.00 41.14 H new ATOM 0 HA ASN A 2 2.973 7.846 -4.144 1.00 70.15 H new ATOM 0 HB2 ASN A 2 2.653 5.613 -5.045 1.00 20.13 H new ATOM 0 HB3 ASN A 2 3.930 6.408 -5.944 1.00 20.13 H new ATOM 0 HD21 ASN A 2 4.848 2.834 -4.932 1.00 14.24 H new ATOM 0 HD22 ASN A 2 3.392 3.538 -5.643 1.00 14.24 H new ATOM 24 N HIS A 3 2.237 6.802 -2.023 1.00 20.45 N ATOM 25 CA HIS A 3 1.828 6.305 -0.714 1.00 43.34 C ATOM 26 C HIS A 3 0.816 5.172 -0.856 1.00 62.52 C ATOM 27 O HIS A 3 0.698 4.318 0.024 1.00 51.11 O ATOM 28 CB HIS A 3 1.231 7.436 0.119 1.00 74.21 C ATOM 29 CG HIS A 3 2.247 8.215 0.909 1.00 2.23 C ATOM 30 ND1 HIS A 3 2.035 9.525 1.305 1.00 34.23 N ATOM 31 CD2 HIS A 3 3.476 7.838 1.361 1.00 54.32 C ATOM 32 CE1 HIS A 3 3.113 9.909 1.974 1.00 63.11 C ATOM 33 NE2 HIS A 3 4.011 8.922 2.034 1.00 13.32 N ATOM 0 H HIS A 3 1.538 7.377 -2.493 1.00 20.45 H new ATOM 0 HA HIS A 3 2.712 5.918 -0.206 1.00 43.34 H new ATOM 0 HB2 HIS A 3 0.699 8.119 -0.543 1.00 74.21 H new ATOM 0 HB3 HIS A 3 0.494 7.018 0.805 1.00 74.21 H new ATOM 0 HD2 HIS A 3 3.944 6.875 1.220 1.00 54.32 H new ATOM 0 HE1 HIS A 3 3.247 10.887 2.411 1.00 63.11 H new ATOM 0 HE2 HIS A 3 4.922 8.960 2.491 1.00 13.32 H new ATOM 41 N TRP A 4 0.089 5.170 -1.967 1.00 42.13 N ATOM 42 CA TRP A 4 -0.913 4.142 -2.223 1.00 45.24 C ATOM 43 C TRP A 4 -0.253 2.816 -2.583 1.00 62.43 C ATOM 44 O TRP A 4 0.956 2.652 -2.427 1.00 31.42 O ATOM 45 CB TRP A 4 -1.849 4.582 -3.350 1.00 51.11 C ATOM 46 CG TRP A 4 -1.264 4.390 -4.717 1.00 73.03 C ATOM 47 CD1 TRP A 4 0.011 4.679 -5.111 1.00 62.53 C ATOM 48 CD2 TRP A 4 -1.934 3.866 -5.869 1.00 4.23 C ATOM 49 NE1 TRP A 4 0.174 4.367 -6.439 1.00 41.02 N ATOM 50 CE2 TRP A 4 -1.004 3.867 -6.927 1.00 24.52 C ATOM 51 CE3 TRP A 4 -3.228 3.397 -6.110 1.00 3.12 C ATOM 52 CZ2 TRP A 4 -1.329 3.416 -8.204 1.00 65.41 C ATOM 53 CZ3 TRP A 4 -3.549 2.951 -7.378 1.00 32.11 C ATOM 54 CH2 TRP A 4 -2.603 2.963 -8.412 1.00 13.41 C ATOM 0 H TRP A 4 0.174 5.869 -2.705 1.00 42.13 H new ATOM 0 HA TRP A 4 -1.494 4.002 -1.311 1.00 45.24 H new ATOM 0 HB2 TRP A 4 -2.781 4.020 -3.279 1.00 51.11 H new ATOM 0 HB3 TRP A 4 -2.100 5.634 -3.214 1.00 51.11 H new ATOM 0 HD1 TRP A 4 0.778 5.092 -4.473 1.00 62.53 H new ATOM 0 HE1 TRP A 4 1.033 4.488 -6.975 1.00 41.02 H new ATOM 0 HE3 TRP A 4 -3.964 3.383 -5.320 1.00 3.12 H new ATOM 0 HZ2 TRP A 4 -0.601 3.424 -9.002 1.00 65.41 H new ATOM 0 HZ3 TRP A 4 -4.546 2.587 -7.576 1.00 32.11 H new ATOM 0 HH2 TRP A 4 -2.885 2.608 -9.392 1.00 13.41 H new ATOM 65 N ALA A 5 -1.055 1.872 -3.064 1.00 60.21 N ATOM 66 CA ALA A 5 -0.548 0.560 -3.448 1.00 34.24 C ATOM 67 C ALA A 5 -0.014 -0.197 -2.236 1.00 64.32 C ATOM 68 O ALA A 5 0.922 -0.989 -2.350 1.00 65.24 O ATOM 69 CB ALA A 5 0.538 0.702 -4.504 1.00 12.20 C ATOM 0 H ALA A 5 -2.059 1.991 -3.197 1.00 60.21 H new ATOM 0 HA ALA A 5 -1.374 -0.013 -3.868 1.00 34.24 H new ATOM 0 HB1 ALA A 5 0.907 -0.285 -4.781 1.00 12.20 H new ATOM 0 HB2 ALA A 5 0.127 1.196 -5.384 1.00 12.20 H new ATOM 0 HB3 ALA A 5 1.359 1.297 -4.104 1.00 12.20 H new ATOM 75 N VAL A 6 -0.615 0.051 -1.078 1.00 34.41 N ATOM 76 CA VAL A 6 -0.200 -0.610 0.157 1.00 74.41 C ATOM 77 C VAL A 6 -1.048 -1.846 0.428 1.00 34.14 C ATOM 78 O VAL A 6 -1.171 -2.286 1.571 1.00 63.52 O ATOM 79 CB VAL A 6 -0.297 0.343 1.360 1.00 13.33 C ATOM 80 CG1 VAL A 6 0.531 1.597 1.121 1.00 4.43 C ATOM 81 CG2 VAL A 6 -1.750 0.700 1.643 1.00 24.24 C ATOM 0 H VAL A 6 -1.391 0.704 -0.967 1.00 34.41 H new ATOM 0 HA VAL A 6 0.840 -0.910 0.025 1.00 74.41 H new ATOM 0 HB VAL A 6 0.106 -0.167 2.235 1.00 13.33 H new ATOM 0 HG11 VAL A 6 0.448 2.258 1.984 1.00 4.43 H new ATOM 0 HG12 VAL A 6 1.575 1.321 0.974 1.00 4.43 H new ATOM 0 HG13 VAL A 6 0.163 2.112 0.233 1.00 4.43 H new ATOM 0 HG21 VAL A 6 -1.799 1.375 2.497 1.00 24.24 H new ATOM 0 HG22 VAL A 6 -2.181 1.189 0.769 1.00 24.24 H new ATOM 0 HG23 VAL A 6 -2.311 -0.208 1.865 1.00 24.24 H new ATOM 91 N GLY A 7 -1.631 -2.403 -0.628 1.00 14.50 N ATOM 92 CA GLY A 7 -2.460 -3.585 -0.481 1.00 72.20 C ATOM 93 C GLY A 7 -2.129 -4.656 -1.502 1.00 52.24 C ATOM 94 O GLY A 7 -3.023 -5.334 -2.012 1.00 32.34 O ATOM 0 H GLY A 7 -1.544 -2.057 -1.584 1.00 14.50 H new ATOM 0 HA2 GLY A 7 -2.333 -3.992 0.522 1.00 72.20 H new ATOM 0 HA3 GLY A 7 -3.509 -3.304 -0.580 1.00 72.20 H new ATOM 98 N HIS A 8 -0.844 -4.808 -1.802 1.00 60.32 N ATOM 99 CA HIS A 8 -0.397 -5.804 -2.770 1.00 71.22 C ATOM 100 C HIS A 8 0.856 -6.518 -2.275 1.00 22.13 C ATOM 101 O HIS A 8 0.899 -7.748 -2.210 1.00 42.24 O ATOM 102 CB HIS A 8 -0.121 -5.143 -4.121 1.00 43.34 C ATOM 103 CG HIS A 8 -1.194 -4.175 -4.542 1.00 13.24 C ATOM 104 ND1 HIS A 8 -2.524 -4.544 -4.656 1.00 33.11 N ATOM 105 CD2 HIS A 8 -1.099 -2.856 -4.870 1.00 73.24 C ATOM 106 CE1 HIS A 8 -3.194 -3.466 -5.042 1.00 42.43 C ATOM 107 NE2 HIS A 8 -2.376 -2.423 -5.184 1.00 62.14 N ATOM 0 H HIS A 8 -0.093 -4.255 -1.389 1.00 60.32 H new ATOM 0 HA HIS A 8 -1.191 -6.541 -2.889 1.00 71.22 H new ATOM 0 HB2 HIS A 8 0.833 -4.618 -4.072 1.00 43.34 H new ATOM 0 HB3 HIS A 8 -0.021 -5.917 -4.882 1.00 43.34 H new ATOM 0 HD2 HIS A 8 -0.198 -2.261 -4.883 1.00 73.24 H new ATOM 0 HE1 HIS A 8 -4.259 -3.437 -5.218 1.00 42.43 H new ATOM 0 HE2 HIS A 8 -2.642 -1.481 -5.471 1.00 62.14 H new ATOM 115 N LEU A 9 1.876 -5.741 -1.928 1.00 64.33 N ATOM 116 CA LEU A 9 3.132 -6.300 -1.440 1.00 72.10 C ATOM 117 C LEU A 9 2.942 -6.959 -0.078 1.00 74.53 C ATOM 118 O LEU A 9 3.476 -8.037 0.181 1.00 14.12 O ATOM 119 CB LEU A 9 4.198 -5.206 -1.345 1.00 54.05 C ATOM 120 CG LEU A 9 5.563 -5.544 -1.943 1.00 51.35 C ATOM 121 CD1 LEU A 9 5.643 -5.075 -3.388 1.00 32.15 C ATOM 122 CD2 LEU A 9 6.677 -4.922 -1.116 1.00 14.31 C ATOM 0 H LEU A 9 1.858 -4.722 -1.975 1.00 64.33 H new ATOM 0 HA LEU A 9 3.462 -7.060 -2.148 1.00 72.10 H new ATOM 0 HB2 LEU A 9 3.818 -4.313 -1.841 1.00 54.05 H new ATOM 0 HB3 LEU A 9 4.337 -4.953 -0.294 1.00 54.05 H new ATOM 0 HG LEU A 9 5.688 -6.627 -1.926 1.00 51.35 H new ATOM 0 HD11 LEU A 9 6.622 -5.324 -3.798 1.00 32.15 H new ATOM 0 HD12 LEU A 9 4.868 -5.569 -3.974 1.00 32.15 H new ATOM 0 HD13 LEU A 9 5.496 -3.996 -3.429 1.00 32.15 H new ATOM 0 HD21 LEU A 9 7.642 -5.174 -1.557 1.00 14.31 H new ATOM 0 HD22 LEU A 9 6.557 -3.839 -1.100 1.00 14.31 H new ATOM 0 HD23 LEU A 9 6.632 -5.307 -0.097 1.00 14.31 H new ATOM 134 N MET A 10 2.174 -6.305 0.789 1.00 32.23 N ATOM 135 CA MET A 10 1.911 -6.829 2.124 1.00 64.43 C ATOM 136 C MET A 10 0.424 -6.753 2.454 1.00 43.31 C ATOM 137 O MET A 10 -0.037 -7.341 3.433 1.00 34.25 O ATOM 138 CB MET A 10 2.718 -6.057 3.168 1.00 44.23 C ATOM 139 CG MET A 10 2.372 -4.577 3.231 1.00 64.10 C ATOM 140 SD MET A 10 3.472 -3.563 2.225 1.00 24.35 S ATOM 141 CE MET A 10 2.298 -2.777 1.125 1.00 64.55 C ATOM 0 H MET A 10 1.723 -5.412 0.590 1.00 32.23 H new ATOM 0 HA MET A 10 2.216 -7.875 2.143 1.00 64.43 H new ATOM 0 HB2 MET A 10 2.550 -6.503 4.148 1.00 44.23 H new ATOM 0 HB3 MET A 10 3.780 -6.164 2.947 1.00 44.23 H new ATOM 0 HG2 MET A 10 1.345 -4.434 2.896 1.00 64.10 H new ATOM 0 HG3 MET A 10 2.420 -4.240 4.267 1.00 64.10 H new ATOM 0 HE1 MET A 10 2.712 -1.835 0.764 1.00 64.55 H new ATOM 0 HE2 MET A 10 2.097 -3.433 0.278 1.00 64.55 H new ATOM 0 HE3 MET A 10 1.369 -2.583 1.662 1.00 64.55 H new TER 151 MET A 10