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) USER MOD Single : A 8 HIS : no HD1:sc= -0.0565 X(o=-0.056,f=-0.37) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N HIS A 3 2.229 4.670 0.463 1.00 0.00 N ATOM 25 CA HIS A 3 2.709 3.458 1.119 1.00 0.00 C ATOM 26 C HIS A 3 1.569 2.737 1.830 1.00 0.00 C ATOM 27 O HIS A 3 1.571 1.511 1.941 1.00 0.00 O ATOM 28 CB HIS A 3 3.816 3.798 2.116 1.00 0.00 C ATOM 29 CG HIS A 3 5.185 3.885 1.500 1.00 0.00 C ATOM 30 ND1 HIS A 3 6.317 3.402 2.135 1.00 0.00 N ATOM 31 CD2 HIS A 3 5.572 4.407 0.302 1.00 0.00 C ATOM 32 CE1 HIS A 3 7.344 3.634 1.330 1.00 0.00 C ATOM 33 NE2 HIS A 3 6.942 4.240 0.210 1.00 0.00 N ATOM 0 HA HIS A 3 3.112 2.795 0.354 1.00 0.00 H new ATOM 0 HB2 HIS A 3 3.582 4.750 2.593 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.829 3.042 2.901 1.00 0.00 H new ATOM 0 HD2 HIS A 3 4.930 4.865 -0.436 1.00 0.00 H new ATOM 0 HE1 HIS A 3 8.368 3.369 1.550 1.00 0.00 H new ATOM 0 HE2 HIS A 3 7.535 4.527 -0.569 1.00 0.00 H new ATOM 41 N TRP A 4 0.598 3.504 2.310 1.00 0.00 N ATOM 42 CA TRP A 4 -0.549 2.937 3.011 1.00 0.00 C ATOM 43 C TRP A 4 -1.205 1.840 2.183 1.00 0.00 C ATOM 44 O TRP A 4 -1.594 0.798 2.713 1.00 0.00 O ATOM 45 CB TRP A 4 -1.568 4.032 3.331 1.00 0.00 C ATOM 46 CG TRP A 4 -2.400 3.732 4.542 1.00 0.00 C ATOM 47 CD1 TRP A 4 -2.269 4.285 5.783 1.00 0.00 C ATOM 48 CD2 TRP A 4 -3.490 2.809 4.626 1.00 0.00 C ATOM 49 NE1 TRP A 4 -3.211 3.761 6.634 1.00 0.00 N ATOM 50 CE2 TRP A 4 -3.973 2.853 5.947 1.00 0.00 C ATOM 51 CE3 TRP A 4 -4.106 1.949 3.712 1.00 0.00 C ATOM 52 CZ2 TRP A 4 -5.042 2.070 6.376 1.00 0.00 C ATOM 53 CZ3 TRP A 4 -5.167 1.172 4.138 1.00 0.00 C ATOM 54 CH2 TRP A 4 -5.627 1.237 5.461 1.00 0.00 C ATOM 0 H TRP A 4 0.581 4.520 2.227 1.00 0.00 H new ATOM 0 HA TRP A 4 -0.194 2.498 3.943 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.042 4.974 3.484 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.225 4.170 2.472 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.532 5.026 6.056 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -3.325 4.008 7.617 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.759 1.893 2.691 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -5.397 2.118 7.395 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -5.650 0.504 3.440 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -6.459 0.618 5.764 1.00 0.00 H new ATOM 65 N ALA A 5 -1.325 2.078 0.882 1.00 0.00 N ATOM 66 CA ALA A 5 -1.932 1.107 -0.020 1.00 0.00 C ATOM 67 C ALA A 5 -0.933 0.027 -0.419 1.00 0.00 C ATOM 68 O ALA A 5 -1.296 -1.137 -0.593 1.00 0.00 O ATOM 69 CB ALA A 5 -2.479 1.804 -1.257 1.00 0.00 C ATOM 0 H ALA A 5 -1.010 2.935 0.428 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.756 0.626 0.507 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -2.929 1.066 -1.921 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -3.233 2.533 -0.960 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.667 2.313 -1.777 1.00 0.00 H new ATOM 75 N VAL A 6 0.330 0.419 -0.564 1.00 0.00 N ATOM 76 CA VAL A 6 1.384 -0.517 -0.941 1.00 0.00 C ATOM 77 C VAL A 6 1.530 -1.623 0.096 1.00 0.00 C ATOM 78 O VAL A 6 1.992 -2.722 -0.215 1.00 0.00 O ATOM 79 CB VAL A 6 2.735 0.200 -1.109 1.00 0.00 C ATOM 80 CG1 VAL A 6 3.802 -0.777 -1.580 1.00 0.00 C ATOM 81 CG2 VAL A 6 2.604 1.366 -2.078 1.00 0.00 C ATOM 0 H VAL A 6 0.648 1.378 -0.426 1.00 0.00 H new ATOM 0 HA VAL A 6 1.095 -0.956 -1.896 1.00 0.00 H new ATOM 0 HB VAL A 6 3.039 0.596 -0.140 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.751 -0.253 -1.693 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.914 -1.575 -0.846 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.507 -1.204 -2.538 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.569 1.861 -2.184 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.277 0.996 -3.050 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.872 2.077 -1.695 1.00 0.00 H new ATOM 91 N GLY A 7 1.139 -1.328 1.331 1.00 0.00 N ATOM 92 CA GLY A 7 1.237 -2.308 2.395 1.00 0.00 C ATOM 93 C GLY A 7 0.408 -3.548 2.120 1.00 0.00 C ATOM 94 O GLY A 7 0.656 -4.609 2.693 1.00 0.00 O ATOM 0 H GLY A 7 0.755 -0.426 1.614 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.281 -2.594 2.526 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.910 -1.857 3.332 1.00 0.00 H new ATOM 98 N HIS A 8 -0.579 -3.415 1.240 1.00 0.00 N ATOM 99 CA HIS A 8 -1.448 -4.533 0.890 1.00 0.00 C ATOM 100 C HIS A 8 -1.191 -4.993 -0.542 1.00 0.00 C ATOM 101 O HIS A 8 -1.387 -6.163 -0.875 1.00 0.00 O ATOM 102 CB HIS A 8 -2.916 -4.138 1.056 1.00 0.00 C ATOM 103 CG HIS A 8 -3.437 -4.358 2.451 1.00 0.00 C ATOM 104 ND1 HIS A 8 -2.598 -4.480 3.545 1.00 0.00 N ATOM 105 CD2 HIS A 8 -4.720 -4.473 2.896 1.00 0.00 C ATOM 106 CE1 HIS A 8 -3.368 -4.663 4.608 1.00 0.00 C ATOM 107 NE2 HIS A 8 -4.659 -4.666 4.263 1.00 0.00 N ATOM 0 H HIS A 8 -0.797 -2.544 0.756 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.224 -5.360 1.564 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.034 -3.087 0.793 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.521 -4.712 0.355 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -5.615 -4.423 2.294 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -3.002 -4.792 5.616 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -5.452 -4.788 4.892 1.00 0.00 H new ATOM 115 N LEU A 9 -0.752 -4.065 -1.386 1.00 0.00 N ATOM 116 CA LEU A 9 -0.469 -4.375 -2.784 1.00 0.00 C ATOM 117 C LEU A 9 0.766 -5.262 -2.905 1.00 0.00 C ATOM 118 O LEU A 9 0.887 -6.046 -3.846 1.00 0.00 O ATOM 119 CB LEU A 9 -0.266 -3.085 -3.580 1.00 0.00 C ATOM 120 CG LEU A 9 -1.504 -2.208 -3.767 1.00 0.00 C ATOM 121 CD1 LEU A 9 -1.105 -0.806 -4.202 1.00 0.00 C ATOM 122 CD2 LEU A 9 -2.453 -2.834 -4.779 1.00 0.00 C ATOM 0 H LEU A 9 -0.584 -3.093 -1.127 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.323 -4.916 -3.192 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.502 -2.493 -3.083 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.121 -3.347 -4.565 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.022 -2.135 -2.811 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.999 -0.196 -4.330 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.466 -0.357 -3.442 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.563 -0.858 -5.146 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.329 -2.196 -4.900 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.945 -2.938 -5.738 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.766 -3.816 -4.425 1.00 0.00 H new ATOM 134 N MET A 10 1.677 -5.134 -1.947 1.00 0.00 N ATOM 135 CA MET A 10 2.900 -5.927 -1.946 1.00 0.00 C ATOM 136 C MET A 10 2.584 -7.416 -2.044 1.00 0.00 C ATOM 137 O MET A 10 1.412 -7.753 -2.038 1.00 0.00 O ATOM 138 CB MET A 10 3.713 -5.648 -0.680 1.00 0.00 C ATOM 139 CG MET A 10 2.943 -5.903 0.605 1.00 0.00 C ATOM 140 SD MET A 10 3.134 -7.592 1.206 1.00 0.00 S ATOM 141 CE MET A 10 1.436 -8.001 1.610 1.00 0.00 C ATOM 0 H MET A 10 1.592 -4.489 -1.162 1.00 0.00 H new ATOM 0 HA MET A 10 3.489 -5.641 -2.818 1.00 0.00 H new ATOM 0 HB2 MET A 10 4.607 -6.271 -0.688 1.00 0.00 H new ATOM 0 HB3 MET A 10 4.047 -4.611 -0.694 1.00 0.00 H new ATOM 0 HG2 MET A 10 3.284 -5.208 1.372 1.00 0.00 H new ATOM 0 HG3 MET A 10 1.886 -5.699 0.437 1.00 0.00 H new ATOM 0 HE1 MET A 10 1.389 -9.019 1.996 1.00 0.00 H new ATOM 0 HE2 MET A 10 1.065 -7.309 2.366 1.00 0.00 H new ATOM 0 HE3 MET A 10 0.820 -7.924 0.714 1.00 0.00 H new