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= -0.0522 X(o=-0.052,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.403 K(o=-0.4,f=-1.5) USER MOD Single : A 10 MET CE :methyl 139:sc= -1.22 (180deg=-2.18!) USER MOD ----------------------------------------------------------------- ATOM 24 N HIS A 3 2.763 6.240 -1.757 1.00 12.22 N ATOM 25 CA HIS A 3 1.678 6.418 -0.800 1.00 32.10 C ATOM 26 C HIS A 3 0.672 5.275 -0.900 1.00 65.01 C ATOM 27 O HIS A 3 0.534 4.474 0.025 1.00 21.03 O ATOM 28 CB HIS A 3 0.974 7.753 -1.035 1.00 22.24 C ATOM 29 CG HIS A 3 0.113 8.202 0.114 1.00 63.34 C ATOM 30 ND1 HIS A 3 -0.648 9.358 0.066 1.00 5.21 N ATOM 31 CD2 HIS A 3 -0.085 7.624 1.333 1.00 41.42 C ATOM 32 CE1 HIS A 3 -1.277 9.458 1.227 1.00 54.31 C ATOM 33 NE2 HIS A 3 -0.969 8.433 2.026 1.00 35.34 N ATOM 0 HA HIS A 3 2.108 6.415 0.202 1.00 32.10 H new ATOM 0 HB2 HIS A 3 1.725 8.518 -1.233 1.00 22.24 H new ATOM 0 HB3 HIS A 3 0.356 7.674 -1.929 1.00 22.24 H new ATOM 0 HD2 HIS A 3 0.363 6.708 1.690 1.00 41.42 H new ATOM 0 HE1 HIS A 3 -1.949 10.261 1.492 1.00 54.31 H new ATOM 0 HE2 HIS A 3 -1.320 8.276 2.971 1.00 35.34 H new ATOM 41 N TRP A 4 -0.027 5.206 -2.026 1.00 11.43 N ATOM 42 CA TRP A 4 -1.021 4.162 -2.247 1.00 33.42 C ATOM 43 C TRP A 4 -0.351 2.844 -2.618 1.00 65.44 C ATOM 44 O TRP A 4 0.865 2.698 -2.496 1.00 71.41 O ATOM 45 CB TRP A 4 -1.996 4.580 -3.348 1.00 61.23 C ATOM 46 CG TRP A 4 -1.448 4.392 -4.731 1.00 72.32 C ATOM 47 CD1 TRP A 4 -0.190 4.699 -5.162 1.00 2.13 C ATOM 48 CD2 TRP A 4 -2.143 3.853 -5.861 1.00 11.53 C ATOM 49 NE1 TRP A 4 -0.060 4.384 -6.493 1.00 0.54 N ATOM 50 CE2 TRP A 4 -1.243 3.863 -6.945 1.00 52.04 C ATOM 51 CE3 TRP A 4 -3.435 3.363 -6.063 1.00 10.03 C ATOM 52 CZ2 TRP A 4 -1.598 3.402 -8.211 1.00 21.41 C ATOM 53 CZ3 TRP A 4 -3.786 2.905 -7.319 1.00 22.43 C ATOM 54 CH2 TRP A 4 -2.870 2.928 -8.379 1.00 13.41 C ATOM 0 H TRP A 4 0.076 5.861 -2.801 1.00 11.43 H new ATOM 0 HA TRP A 4 -1.574 4.019 -1.318 1.00 33.42 H new ATOM 0 HB2 TRP A 4 -2.915 4.003 -3.248 1.00 61.23 H new ATOM 0 HB3 TRP A 4 -2.261 5.628 -3.210 1.00 61.23 H new ATOM 0 HD1 TRP A 4 0.588 5.126 -4.547 1.00 2.13 H new ATOM 0 HE1 TRP A 4 0.782 4.517 -7.054 1.00 0.54 H new ATOM 0 HE3 TRP A 4 -4.148 3.342 -5.252 1.00 10.03 H new ATOM 0 HZ2 TRP A 4 -0.894 3.418 -9.030 1.00 21.41 H new ATOM 0 HZ3 TRP A 4 -4.782 2.523 -7.486 1.00 22.43 H new ATOM 0 HH2 TRP A 4 -3.175 2.564 -9.349 1.00 13.41 H new ATOM 65 N ALA A 5 -1.153 1.886 -3.073 1.00 24.42 N ATOM 66 CA ALA A 5 -0.635 0.580 -3.464 1.00 42.25 C ATOM 67 C ALA A 5 -0.060 -0.165 -2.264 1.00 2.22 C ATOM 68 O ALA A 5 0.888 -0.941 -2.399 1.00 41.31 O ATOM 69 CB ALA A 5 0.420 0.733 -4.550 1.00 75.30 C ATOM 0 H ALA A 5 -2.162 1.990 -3.180 1.00 24.42 H new ATOM 0 HA ALA A 5 -1.463 -0.008 -3.859 1.00 42.25 H new ATOM 0 HB1 ALA A 5 0.797 -0.250 -4.832 1.00 75.30 H new ATOM 0 HB2 ALA A 5 -0.022 1.215 -5.422 1.00 75.30 H new ATOM 0 HB3 ALA A 5 1.242 1.344 -4.176 1.00 75.30 H new ATOM 75 N VAL A 6 -0.636 0.077 -1.092 1.00 62.43 N ATOM 76 CA VAL A 6 -0.181 -0.572 0.134 1.00 1.23 C ATOM 77 C VAL A 6 -0.999 -1.822 0.429 1.00 24.33 C ATOM 78 O VAL A 6 -1.084 -2.264 1.576 1.00 0.41 O ATOM 79 CB VAL A 6 -0.264 0.383 1.338 1.00 33.33 C ATOM 80 CG1 VAL A 6 0.566 1.633 1.088 1.00 0.23 C ATOM 81 CG2 VAL A 6 -1.712 0.744 1.631 1.00 10.11 C ATOM 0 H VAL A 6 -1.419 0.718 -0.964 1.00 62.43 H new ATOM 0 HA VAL A 6 0.860 -0.854 -0.023 1.00 1.23 H new ATOM 0 HB VAL A 6 0.144 -0.125 2.212 1.00 33.33 H new ATOM 0 HG11 VAL A 6 0.495 2.296 1.950 1.00 0.23 H new ATOM 0 HG12 VAL A 6 1.608 1.353 0.931 1.00 0.23 H new ATOM 0 HG13 VAL A 6 0.191 2.148 0.203 1.00 0.23 H new ATOM 0 HG21 VAL A 6 -1.753 1.420 2.485 1.00 10.11 H new ATOM 0 HG22 VAL A 6 -2.148 1.233 0.760 1.00 10.11 H new ATOM 0 HG23 VAL A 6 -2.274 -0.162 1.858 1.00 10.11 H new ATOM 91 N GLY A 7 -1.600 -2.391 -0.610 1.00 43.32 N ATOM 92 CA GLY A 7 -2.406 -3.587 -0.439 1.00 11.53 C ATOM 93 C GLY A 7 -2.082 -4.655 -1.465 1.00 61.22 C ATOM 94 O GLY A 7 -2.975 -5.350 -1.951 1.00 20.32 O ATOM 0 H GLY A 7 -1.544 -2.046 -1.568 1.00 43.32 H new ATOM 0 HA2 GLY A 7 -2.247 -3.989 0.562 1.00 11.53 H new ATOM 0 HA3 GLY A 7 -3.461 -3.324 -0.513 1.00 11.53 H new ATOM 98 N HIS A 8 -0.802 -4.786 -1.796 1.00 21.04 N ATOM 99 CA HIS A 8 -0.362 -5.777 -2.772 1.00 52.30 C ATOM 100 C HIS A 8 0.916 -6.469 -2.306 1.00 52.31 C ATOM 101 O HIS A 8 0.983 -7.698 -2.249 1.00 20.01 O ATOM 102 CB HIS A 8 -0.130 -5.115 -4.133 1.00 61.20 C ATOM 103 CG HIS A 8 -1.228 -4.168 -4.529 1.00 1.31 C ATOM 104 ND1 HIS A 8 -2.555 -4.559 -4.611 1.00 32.22 N ATOM 105 CD2 HIS A 8 -1.164 -2.848 -4.862 1.00 62.21 C ATOM 106 CE1 HIS A 8 -3.253 -3.495 -4.982 1.00 44.11 C ATOM 107 NE2 HIS A 8 -2.455 -2.437 -5.147 1.00 70.11 N ATOM 0 H HIS A 8 -0.051 -4.219 -1.403 1.00 21.04 H new ATOM 0 HA HIS A 8 -1.146 -6.528 -2.870 1.00 52.30 H new ATOM 0 HB2 HIS A 8 0.816 -4.574 -4.109 1.00 61.20 H new ATOM 0 HB3 HIS A 8 -0.035 -5.889 -4.894 1.00 61.20 H new ATOM 0 HD2 HIS A 8 -0.274 -2.237 -4.897 1.00 62.21 H new ATOM 0 HE1 HIS A 8 -4.323 -3.485 -5.131 1.00 44.11 H new ATOM 0 HE2 HIS A 8 -2.743 -1.500 -5.430 1.00 70.11 H new ATOM 115 N LEU A 9 1.927 -5.674 -1.976 1.00 1.02 N ATOM 116 CA LEU A 9 3.203 -6.210 -1.515 1.00 0.23 C ATOM 117 C LEU A 9 3.058 -6.856 -0.141 1.00 1.20 C ATOM 118 O LEU A 9 3.453 -8.004 0.060 1.00 14.55 O ATOM 119 CB LEU A 9 4.255 -5.100 -1.461 1.00 43.22 C ATOM 120 CG LEU A 9 5.607 -5.426 -2.097 1.00 33.02 C ATOM 121 CD1 LEU A 9 5.613 -5.040 -3.568 1.00 71.20 C ATOM 122 CD2 LEU A 9 6.730 -4.718 -1.353 1.00 45.52 C ATOM 0 H LEU A 9 1.888 -4.656 -2.019 1.00 1.02 H new ATOM 0 HA LEU A 9 3.525 -6.974 -2.223 1.00 0.23 H new ATOM 0 HB2 LEU A 9 3.848 -4.217 -1.953 1.00 43.22 H new ATOM 0 HB3 LEU A 9 4.421 -4.835 -0.417 1.00 43.22 H new ATOM 0 HG LEU A 9 5.771 -6.501 -2.025 1.00 33.02 H new ATOM 0 HD11 LEU A 9 6.583 -5.280 -4.003 1.00 71.20 H new ATOM 0 HD12 LEU A 9 4.834 -5.593 -4.092 1.00 71.20 H new ATOM 0 HD13 LEU A 9 5.426 -3.970 -3.664 1.00 71.20 H new ATOM 0 HD21 LEU A 9 7.685 -4.961 -1.819 1.00 45.52 H new ATOM 0 HD22 LEU A 9 6.570 -3.640 -1.393 1.00 45.52 H new ATOM 0 HD23 LEU A 9 6.740 -5.045 -0.313 1.00 45.52 H new ATOM 134 N MET A 10 2.487 -6.111 0.800 1.00 23.21 N ATOM 135 CA MET A 10 2.287 -6.614 2.155 1.00 3.52 C ATOM 136 C MET A 10 0.806 -6.620 2.518 1.00 74.50 C ATOM 137 O MET A 10 0.433 -6.311 3.651 1.00 24.12 O ATOM 138 CB MET A 10 3.067 -5.761 3.158 1.00 4.51 C ATOM 139 CG MET A 10 2.705 -4.286 3.113 1.00 1.24 C ATOM 140 SD MET A 10 3.749 -3.348 1.980 1.00 71.43 S ATOM 141 CE MET A 10 2.516 -2.650 0.885 1.00 43.50 C ATOM 0 H MET A 10 2.155 -5.158 0.650 1.00 23.21 H new ATOM 0 HA MET A 10 2.657 -7.638 2.195 1.00 3.52 H new ATOM 0 HB2 MET A 10 2.886 -6.141 4.164 1.00 4.51 H new ATOM 0 HB3 MET A 10 4.134 -5.871 2.963 1.00 4.51 H new ATOM 0 HG2 MET A 10 1.663 -4.181 2.812 1.00 1.24 H new ATOM 0 HG3 MET A 10 2.792 -3.864 4.114 1.00 1.24 H new ATOM 0 HE1 MET A 10 2.775 -1.616 0.658 1.00 43.50 H new ATOM 0 HE2 MET A 10 2.482 -3.227 -0.039 1.00 43.50 H new ATOM 0 HE3 MET A 10 1.540 -2.682 1.369 1.00 43.50 H new