USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 61 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 3 HIS : no HD1:sc= -0.327 X(o=-0.33,f=-0.022) USER MOD Single : A 8 HIS : no HD1:sc= -0.414 K(o=-0.41,f=-1.5) USER MOD Single : A 10 MET CE :methyl -149:sc= -1.06 (180deg=-1.29) USER MOD ----------------------------------------------------------------- ATOM 24 N HIS A 3 2.697 6.308 -1.806 1.00 52.13 N ATOM 25 CA HIS A 3 1.672 6.450 -0.777 1.00 10.50 C ATOM 26 C HIS A 3 0.649 5.323 -0.869 1.00 2.53 C ATOM 27 O HIS A 3 0.436 4.586 0.094 1.00 41.42 O ATOM 28 CB HIS A 3 0.971 7.802 -0.909 1.00 14.41 C ATOM 29 CG HIS A 3 -0.035 8.077 0.173 1.00 23.30 C ATOM 30 ND1 HIS A 3 -0.941 9.122 0.099 1.00 0.34 N ATOM 31 CD2 HIS A 3 -0.254 7.421 1.348 1.00 31.25 C ATOM 32 CE1 HIS A 3 -1.674 9.082 1.202 1.00 73.20 C ATOM 33 NE2 HIS A 3 -1.295 8.071 1.988 1.00 35.14 N ATOM 0 HA HIS A 3 2.160 6.395 0.196 1.00 10.50 H new ATOM 0 HB2 HIS A 3 1.722 8.592 -0.901 1.00 14.41 H new ATOM 0 HB3 HIS A 3 0.471 7.847 -1.876 1.00 14.41 H new ATOM 0 HD2 HIS A 3 0.283 6.557 1.711 1.00 31.25 H new ATOM 0 HE1 HIS A 3 -2.470 9.774 1.434 1.00 73.20 H new ATOM 0 HE2 HIS A 3 -1.698 7.824 2.892 1.00 35.14 H new ATOM 41 N TRP A 4 0.020 5.195 -2.032 1.00 71.35 N ATOM 42 CA TRP A 4 -0.982 4.156 -2.249 1.00 14.41 C ATOM 43 C TRP A 4 -0.322 2.833 -2.619 1.00 43.23 C ATOM 44 O TRP A 4 0.893 2.680 -2.499 1.00 72.40 O ATOM 45 CB TRP A 4 -1.956 4.581 -3.349 1.00 64.42 C ATOM 46 CG TRP A 4 -1.412 4.387 -4.732 1.00 33.11 C ATOM 47 CD1 TRP A 4 -0.152 4.685 -5.166 1.00 64.44 C ATOM 48 CD2 TRP A 4 -2.113 3.851 -5.860 1.00 11.11 C ATOM 49 NE1 TRP A 4 -0.028 4.366 -6.497 1.00 2.33 N ATOM 50 CE2 TRP A 4 -1.216 3.853 -6.946 1.00 20.35 C ATOM 51 CE3 TRP A 4 -3.409 3.370 -6.058 1.00 63.52 C ATOM 52 CZ2 TRP A 4 -1.576 3.393 -8.209 1.00 44.14 C ATOM 53 CZ3 TRP A 4 -3.766 2.913 -7.314 1.00 34.33 C ATOM 54 CH2 TRP A 4 -2.852 2.927 -8.375 1.00 42.23 C ATOM 0 H TRP A 4 0.185 5.797 -2.839 1.00 71.35 H new ATOM 0 HA TRP A 4 -1.534 4.017 -1.319 1.00 14.41 H new ATOM 0 HB2 TRP A 4 -2.880 4.011 -3.246 1.00 64.42 H new ATOM 0 HB3 TRP A 4 -2.212 5.631 -3.211 1.00 64.42 H new ATOM 0 HD1 TRP A 4 0.631 5.108 -4.554 1.00 64.44 H new ATOM 0 HE1 TRP A 4 0.813 4.491 -7.060 1.00 2.33 H new ATOM 0 HE3 TRP A 4 -4.120 3.355 -5.245 1.00 63.52 H new ATOM 0 HZ2 TRP A 4 -0.873 3.403 -9.029 1.00 44.14 H new ATOM 0 HZ3 TRP A 4 -4.766 2.539 -7.479 1.00 34.33 H new ATOM 0 HH2 TRP A 4 -3.160 2.563 -9.344 1.00 42.23 H new ATOM 65 N ALA A 5 -1.131 1.880 -3.071 1.00 72.31 N ATOM 66 CA ALA A 5 -0.625 0.571 -3.461 1.00 65.42 C ATOM 67 C ALA A 5 -0.051 -0.176 -2.261 1.00 65.32 C ATOM 68 O ALA A 5 0.894 -0.954 -2.395 1.00 0.45 O ATOM 69 CB ALA A 5 0.430 0.714 -4.548 1.00 42.53 C ATOM 0 H ALA A 5 -2.140 1.991 -3.176 1.00 72.31 H new ATOM 0 HA ALA A 5 -1.459 -0.010 -3.854 1.00 65.42 H new ATOM 0 HB1 ALA A 5 0.799 -0.272 -4.829 1.00 42.53 H new ATOM 0 HB2 ALA A 5 -0.009 1.199 -5.420 1.00 42.53 H new ATOM 0 HB3 ALA A 5 1.257 1.318 -4.175 1.00 42.53 H new ATOM 75 N VAL A 6 -0.629 0.065 -1.089 1.00 22.41 N ATOM 76 CA VAL A 6 -0.175 -0.586 0.136 1.00 60.13 C ATOM 77 C VAL A 6 -1.001 -1.832 0.433 1.00 1.53 C ATOM 78 O VAL A 6 -1.092 -2.268 1.580 1.00 33.01 O ATOM 79 CB VAL A 6 -0.253 0.370 1.339 1.00 73.32 C ATOM 80 CG1 VAL A 6 0.590 1.612 1.094 1.00 4.21 C ATOM 81 CG2 VAL A 6 -1.698 0.747 1.628 1.00 60.15 C ATOM 0 H VAL A 6 -1.412 0.706 -0.961 1.00 22.41 H new ATOM 0 HA VAL A 6 0.864 -0.873 -0.022 1.00 60.13 H new ATOM 0 HB VAL A 6 0.147 -0.144 2.213 1.00 73.32 H new ATOM 0 HG11 VAL A 6 0.521 2.275 1.957 1.00 4.21 H new ATOM 0 HG12 VAL A 6 1.630 1.322 0.942 1.00 4.21 H new ATOM 0 HG13 VAL A 6 0.225 2.131 0.208 1.00 4.21 H new ATOM 0 HG21 VAL A 6 -1.734 1.424 2.482 1.00 60.15 H new ATOM 0 HG22 VAL A 6 -2.127 1.241 0.756 1.00 60.15 H new ATOM 0 HG23 VAL A 6 -2.271 -0.153 1.854 1.00 60.15 H new ATOM 91 N GLY A 7 -1.600 -2.402 -0.607 1.00 40.04 N ATOM 92 CA GLY A 7 -2.410 -3.593 -0.437 1.00 51.35 C ATOM 93 C GLY A 7 -2.094 -4.662 -1.464 1.00 73.44 C ATOM 94 O GLY A 7 -2.991 -5.354 -1.946 1.00 50.32 O ATOM 0 H GLY A 7 -1.539 -2.060 -1.566 1.00 40.04 H new ATOM 0 HA2 GLY A 7 -2.251 -3.996 0.563 1.00 51.35 H new ATOM 0 HA3 GLY A 7 -3.464 -3.325 -0.509 1.00 51.35 H new ATOM 98 N HIS A 8 -0.815 -4.797 -1.800 1.00 33.02 N ATOM 99 CA HIS A 8 -0.382 -5.789 -2.777 1.00 52.33 C ATOM 100 C HIS A 8 0.895 -6.485 -2.317 1.00 54.24 C ATOM 101 O HIS A 8 0.947 -7.712 -2.224 1.00 70.31 O ATOM 102 CB HIS A 8 -0.155 -5.128 -4.138 1.00 52.14 C ATOM 103 CG HIS A 8 -1.251 -4.175 -4.529 1.00 41.10 C ATOM 104 ND1 HIS A 8 -2.579 -4.561 -4.604 1.00 2.40 N ATOM 105 CD2 HIS A 8 -1.182 -2.856 -4.862 1.00 1.33 C ATOM 106 CE1 HIS A 8 -3.274 -3.494 -4.972 1.00 74.00 C ATOM 107 NE2 HIS A 8 -2.472 -2.439 -5.140 1.00 43.24 N ATOM 0 H HIS A 8 -0.061 -4.232 -1.410 1.00 33.02 H new ATOM 0 HA HIS A 8 -1.168 -6.538 -2.871 1.00 52.33 H new ATOM 0 HB2 HIS A 8 0.794 -4.591 -4.119 1.00 52.14 H new ATOM 0 HB3 HIS A 8 -0.068 -5.903 -4.900 1.00 52.14 H new ATOM 0 HD2 HIS A 8 -0.289 -2.250 -4.902 1.00 1.33 H new ATOM 0 HE1 HIS A 8 -4.344 -3.480 -5.117 1.00 74.00 H new ATOM 0 HE2 HIS A 8 -2.757 -1.501 -5.421 1.00 43.24 H new ATOM 115 N LEU A 9 1.923 -5.694 -2.030 1.00 10.34 N ATOM 116 CA LEU A 9 3.201 -6.234 -1.580 1.00 13.50 C ATOM 117 C LEU A 9 3.054 -6.925 -0.229 1.00 62.41 C ATOM 118 O LEU A 9 3.655 -7.971 0.013 1.00 24.43 O ATOM 119 CB LEU A 9 4.244 -5.118 -1.484 1.00 45.34 C ATOM 120 CG LEU A 9 5.606 -5.417 -2.111 1.00 72.23 C ATOM 121 CD1 LEU A 9 5.655 -4.917 -3.546 1.00 43.03 C ATOM 122 CD2 LEU A 9 6.720 -4.788 -1.287 1.00 1.11 C ATOM 0 H LEU A 9 1.896 -4.677 -2.101 1.00 10.34 H new ATOM 0 HA LEU A 9 3.533 -6.971 -2.311 1.00 13.50 H new ATOM 0 HB2 LEU A 9 3.836 -4.225 -1.958 1.00 45.34 H new ATOM 0 HB3 LEU A 9 4.395 -4.879 -0.431 1.00 45.34 H new ATOM 0 HG LEU A 9 5.752 -6.497 -2.120 1.00 72.23 H new ATOM 0 HD11 LEU A 9 6.632 -5.139 -3.975 1.00 43.03 H new ATOM 0 HD12 LEU A 9 4.880 -5.413 -4.131 1.00 43.03 H new ATOM 0 HD13 LEU A 9 5.488 -3.840 -3.562 1.00 43.03 H new ATOM 0 HD21 LEU A 9 7.683 -5.010 -1.747 1.00 1.11 H new ATOM 0 HD22 LEU A 9 6.578 -3.708 -1.247 1.00 1.11 H new ATOM 0 HD23 LEU A 9 6.699 -5.194 -0.276 1.00 1.11 H new ATOM 134 N MET A 10 2.250 -6.334 0.649 1.00 41.30 N ATOM 135 CA MET A 10 2.022 -6.896 1.975 1.00 55.24 C ATOM 136 C MET A 10 0.539 -6.867 2.329 1.00 53.15 C ATOM 137 O MET A 10 0.165 -7.003 3.495 1.00 54.02 O ATOM 138 CB MET A 10 2.823 -6.123 3.024 1.00 13.33 C ATOM 139 CG MET A 10 2.433 -4.657 3.129 1.00 53.32 C ATOM 140 SD MET A 10 3.457 -3.590 2.099 1.00 32.45 S ATOM 141 CE MET A 10 2.214 -2.814 1.071 1.00 65.24 C ATOM 0 H MET A 10 1.746 -5.466 0.466 1.00 41.30 H new ATOM 0 HA MET A 10 2.356 -7.934 1.965 1.00 55.24 H new ATOM 0 HB2 MET A 10 2.686 -6.597 3.996 1.00 13.33 H new ATOM 0 HB3 MET A 10 3.884 -6.192 2.782 1.00 13.33 H new ATOM 0 HG2 MET A 10 1.389 -4.541 2.839 1.00 53.32 H new ATOM 0 HG3 MET A 10 2.513 -4.337 4.168 1.00 53.32 H new ATOM 0 HE1 MET A 10 2.639 -2.589 0.093 1.00 65.24 H new ATOM 0 HE2 MET A 10 1.367 -3.490 0.952 1.00 65.24 H new ATOM 0 HE3 MET A 10 1.878 -1.890 1.542 1.00 65.24 H new