USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=0 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 X(o=0,f=-0.003) USER MOD Single : A 8 HIS : no HD1:sc= -0.0152 X(o=-0.015,f=-0.35) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N HIS A 3 1.913 4.936 0.471 1.00 0.00 N ATOM 25 CA HIS A 3 2.662 3.967 1.263 1.00 0.00 C ATOM 26 C HIS A 3 1.732 2.915 1.857 1.00 0.00 C ATOM 27 O HIS A 3 2.027 1.721 1.822 1.00 0.00 O ATOM 28 CB HIS A 3 3.433 4.674 2.379 1.00 0.00 C ATOM 29 CG HIS A 3 4.462 3.806 3.048 1.00 0.00 C ATOM 30 ND1 HIS A 3 4.286 3.292 4.322 1.00 0.00 N ATOM 31 CD2 HIS A 3 5.672 3.376 2.592 1.00 0.00 C ATOM 32 CE1 HIS A 3 5.367 2.579 4.606 1.00 0.00 C ATOM 33 NE2 HIS A 3 6.231 2.601 3.591 1.00 0.00 N ATOM 0 HA HIS A 3 3.371 3.467 0.603 1.00 0.00 H new ATOM 0 HB2 HIS A 3 3.926 5.554 1.966 1.00 0.00 H new ATOM 0 HB3 HIS A 3 2.726 5.027 3.129 1.00 0.00 H new ATOM 0 HD2 HIS A 3 6.112 3.599 1.631 1.00 0.00 H new ATOM 0 HE1 HIS A 3 5.526 2.051 5.535 1.00 0.00 H new ATOM 0 HE2 HIS A 3 7.137 2.133 3.558 1.00 0.00 H new ATOM 41 N TRP A 4 0.607 3.366 2.401 1.00 0.00 N ATOM 42 CA TRP A 4 -0.366 2.463 3.003 1.00 0.00 C ATOM 43 C TRP A 4 -0.900 1.473 1.973 1.00 0.00 C ATOM 44 O TRP A 4 -0.903 0.264 2.204 1.00 0.00 O ATOM 45 CB TRP A 4 -1.523 3.258 3.611 1.00 0.00 C ATOM 46 CG TRP A 4 -2.188 2.558 4.757 1.00 0.00 C ATOM 47 CD1 TRP A 4 -2.054 2.850 6.084 1.00 0.00 C ATOM 48 CD2 TRP A 4 -3.089 1.449 4.676 1.00 0.00 C ATOM 49 NE1 TRP A 4 -2.819 1.987 6.833 1.00 0.00 N ATOM 50 CE2 TRP A 4 -3.463 1.119 5.993 1.00 0.00 C ATOM 51 CE3 TRP A 4 -3.616 0.701 3.619 1.00 0.00 C ATOM 52 CZ2 TRP A 4 -4.340 0.075 6.279 1.00 0.00 C ATOM 53 CZ3 TRP A 4 -4.486 -0.335 3.905 1.00 0.00 C ATOM 54 CH2 TRP A 4 -4.841 -0.639 5.225 1.00 0.00 C ATOM 0 H TRP A 4 0.347 4.352 2.437 1.00 0.00 H new ATOM 0 HA TRP A 4 0.135 1.903 3.792 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.151 4.224 3.952 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.264 3.457 2.837 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.439 3.641 6.486 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -2.894 1.993 7.850 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.348 0.928 2.598 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.615 -0.162 7.296 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -4.899 -0.920 3.096 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.524 -1.454 5.415 1.00 0.00 H new ATOM 65 N ALA A 5 -1.351 1.994 0.836 1.00 0.00 N ATOM 66 CA ALA A 5 -1.884 1.154 -0.229 1.00 0.00 C ATOM 67 C ALA A 5 -0.870 0.100 -0.658 1.00 0.00 C ATOM 68 O ALA A 5 -1.239 -0.992 -1.088 1.00 0.00 O ATOM 69 CB ALA A 5 -2.294 2.010 -1.420 1.00 0.00 C ATOM 0 H ALA A 5 -1.358 2.993 0.629 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.764 0.638 0.155 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -2.690 1.370 -2.209 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -3.060 2.721 -1.110 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.426 2.552 -1.795 1.00 0.00 H new ATOM 75 N VAL A 6 0.411 0.435 -0.539 1.00 0.00 N ATOM 76 CA VAL A 6 1.481 -0.485 -0.913 1.00 0.00 C ATOM 77 C VAL A 6 1.587 -1.636 0.079 1.00 0.00 C ATOM 78 O VAL A 6 2.034 -2.728 -0.267 1.00 0.00 O ATOM 79 CB VAL A 6 2.836 0.238 -0.996 1.00 0.00 C ATOM 80 CG1 VAL A 6 3.935 -0.734 -1.404 1.00 0.00 C ATOM 81 CG2 VAL A 6 2.761 1.407 -1.966 1.00 0.00 C ATOM 0 H VAL A 6 0.734 1.336 -0.187 1.00 0.00 H new ATOM 0 HA VAL A 6 1.230 -0.882 -1.897 1.00 0.00 H new ATOM 0 HB VAL A 6 3.078 0.632 -0.009 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.887 -0.205 -1.458 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.005 -1.534 -0.667 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.701 -1.159 -2.380 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.729 1.905 -2.011 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.495 1.041 -2.958 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.004 2.114 -1.626 1.00 0.00 H new ATOM 91 N GLY A 7 1.175 -1.384 1.318 1.00 0.00 N ATOM 92 CA GLY A 7 1.233 -2.408 2.344 1.00 0.00 C ATOM 93 C GLY A 7 0.311 -3.575 2.050 1.00 0.00 C ATOM 94 O GLY A 7 0.577 -4.705 2.462 1.00 0.00 O ATOM 0 H GLY A 7 0.802 -0.487 1.629 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.257 -2.771 2.433 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.965 -1.970 3.306 1.00 0.00 H new ATOM 98 N HIS A 8 -0.777 -3.303 1.336 1.00 0.00 N ATOM 99 CA HIS A 8 -1.742 -4.339 0.988 1.00 0.00 C ATOM 100 C HIS A 8 -1.250 -5.165 -0.196 1.00 0.00 C ATOM 101 O HIS A 8 -1.434 -6.382 -0.238 1.00 0.00 O ATOM 102 CB HIS A 8 -3.100 -3.713 0.663 1.00 0.00 C ATOM 103 CG HIS A 8 -4.228 -4.708 0.639 1.00 0.00 C ATOM 104 ND1 HIS A 8 -4.428 -5.579 -0.419 1.00 0.00 N ATOM 105 CD2 HIS A 8 -5.202 -4.944 1.561 1.00 0.00 C ATOM 106 CE1 HIS A 8 -5.494 -6.309 -0.125 1.00 0.00 C ATOM 107 NE2 HIS A 8 -5.996 -5.961 1.063 1.00 0.00 N ATOM 0 H HIS A 8 -1.012 -2.374 0.987 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.853 -5.001 1.847 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.322 -2.942 1.401 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.041 -3.219 -0.307 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -5.330 -4.433 2.504 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -5.902 -7.081 -0.760 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -6.813 -6.369 1.518 1.00 0.00 H new ATOM 115 N LEU A 9 -0.624 -4.496 -1.158 1.00 0.00 N ATOM 116 CA LEU A 9 -0.106 -5.167 -2.345 1.00 0.00 C ATOM 117 C LEU A 9 0.989 -6.162 -1.972 1.00 0.00 C ATOM 118 O LEU A 9 0.891 -7.350 -2.278 1.00 0.00 O ATOM 119 CB LEU A 9 0.439 -4.140 -3.339 1.00 0.00 C ATOM 120 CG LEU A 9 -0.584 -3.171 -3.931 1.00 0.00 C ATOM 121 CD1 LEU A 9 0.111 -1.952 -4.517 1.00 0.00 C ATOM 122 CD2 LEU A 9 -1.427 -3.866 -4.990 1.00 0.00 C ATOM 0 H LEU A 9 -0.463 -3.489 -1.139 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.926 -5.714 -2.811 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.215 -3.558 -2.841 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.919 -4.676 -4.158 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.244 -2.837 -3.130 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.634 -1.274 -4.934 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.670 -1.440 -3.734 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.796 -2.267 -5.304 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.150 -3.161 -5.400 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.781 -4.229 -5.789 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.955 -4.707 -4.540 1.00 0.00 H new ATOM 134 N MET A 10 2.030 -5.668 -1.310 1.00 0.00 N ATOM 135 CA MET A 10 3.141 -6.516 -0.893 1.00 0.00 C ATOM 136 C MET A 10 2.648 -7.678 -0.036 1.00 0.00 C ATOM 137 O MET A 10 1.503 -7.636 0.381 1.00 0.00 O ATOM 138 CB MET A 10 4.172 -5.695 -0.115 1.00 0.00 C ATOM 139 CG MET A 10 3.593 -4.985 1.098 1.00 0.00 C ATOM 140 SD MET A 10 3.689 -5.983 2.597 1.00 0.00 S ATOM 141 CE MET A 10 4.803 -4.995 3.592 1.00 0.00 C ATOM 0 H MET A 10 2.128 -4.686 -1.051 1.00 0.00 H new ATOM 0 HA MET A 10 3.611 -6.923 -1.789 1.00 0.00 H new ATOM 0 HB2 MET A 10 4.978 -6.353 0.210 1.00 0.00 H new ATOM 0 HB3 MET A 10 4.614 -4.955 -0.782 1.00 0.00 H new ATOM 0 HG2 MET A 10 4.127 -4.048 1.255 1.00 0.00 H new ATOM 0 HG3 MET A 10 2.552 -4.730 0.902 1.00 0.00 H new ATOM 0 HE1 MET A 10 4.962 -5.483 4.554 1.00 0.00 H new ATOM 0 HE2 MET A 10 5.757 -4.892 3.076 1.00 0.00 H new ATOM 0 HE3 MET A 10 4.369 -4.008 3.753 1.00 0.00 H new