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+ -128:sc= 0.0312 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.0533 K(o=-0.053,f=-1.1) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -2.03 K(o=-2,f=-2.8) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.977 10.471 1.529 1.00 0.00 N ATOM 2 CA GLY A 1 2.062 9.823 0.234 1.00 0.00 C ATOM 3 C GLY A 1 1.102 8.656 0.104 1.00 0.00 C ATOM 4 O GLY A 1 0.049 8.638 0.739 1.00 0.00 O ATOM 0 H1 GLY A 1 1.842 11.494 1.397 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.172 10.081 2.060 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.856 10.303 2.060 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.850 10.552 -0.548 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.081 9.471 0.074 1.00 0.00 H new ATOM 10 N ASN A 2 1.465 7.681 -0.723 1.00 0.00 N ATOM 11 CA ASN A 2 0.628 6.507 -0.936 1.00 0.00 C ATOM 12 C ASN A 2 1.379 5.230 -0.569 1.00 0.00 C ATOM 13 O ASN A 2 1.493 4.311 -1.380 1.00 0.00 O ATOM 14 CB ASN A 2 0.166 6.441 -2.392 1.00 0.00 C ATOM 15 CG ASN A 2 -0.999 5.491 -2.587 1.00 0.00 C ATOM 16 OD1 ASN A 2 -1.858 5.356 -1.714 1.00 0.00 O ATOM 17 ND2 ASN A 2 -1.036 4.827 -3.737 1.00 0.00 N ATOM 0 H ASN A 2 2.334 7.681 -1.257 1.00 0.00 H new ATOM 0 HA ASN A 2 -0.245 6.592 -0.289 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -0.123 7.438 -2.724 1.00 0.00 H new ATOM 0 HB3 ASN A 2 0.998 6.124 -3.020 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -1.797 4.175 -3.925 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -0.303 4.970 -4.432 1.00 0.00 H new ATOM 24 N HIS A 3 1.888 5.180 0.657 1.00 0.00 N ATOM 25 CA HIS A 3 2.627 4.015 1.132 1.00 0.00 C ATOM 26 C HIS A 3 1.685 2.995 1.763 1.00 0.00 C ATOM 27 O HIS A 3 1.933 1.791 1.708 1.00 0.00 O ATOM 28 CB HIS A 3 3.691 4.436 2.145 1.00 0.00 C ATOM 29 CG HIS A 3 4.898 3.539 2.163 1.00 0.00 C ATOM 30 ND1 HIS A 3 6.139 3.953 1.706 1.00 0.00 N ATOM 31 CD2 HIS A 3 5.022 2.252 2.591 1.00 0.00 C ATOM 32 CE1 HIS A 3 6.971 2.934 1.861 1.00 0.00 C ATOM 33 NE2 HIS A 3 6.341 1.883 2.393 1.00 0.00 N ATOM 0 H HIS A 3 1.803 5.932 1.340 1.00 0.00 H new ATOM 0 HA HIS A 3 3.116 3.552 0.274 1.00 0.00 H new ATOM 0 HB2 HIS A 3 4.010 5.454 1.922 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.246 4.452 3.140 1.00 0.00 H new ATOM 0 HD2 HIS A 3 4.239 1.636 3.007 1.00 0.00 H new ATOM 0 HE1 HIS A 3 8.017 2.951 1.593 1.00 0.00 H new ATOM 0 HE2 HIS A 3 6.755 0.977 2.612 1.00 0.00 H new ATOM 41 N TRP A 4 0.605 3.484 2.361 1.00 0.00 N ATOM 42 CA TRP A 4 -0.373 2.614 3.004 1.00 0.00 C ATOM 43 C TRP A 4 -0.885 1.558 2.029 1.00 0.00 C ATOM 44 O TRP A 4 -0.926 0.371 2.351 1.00 0.00 O ATOM 45 CB TRP A 4 -1.543 3.439 3.542 1.00 0.00 C ATOM 46 CG TRP A 4 -2.245 2.790 4.697 1.00 0.00 C ATOM 47 CD1 TRP A 4 -2.167 3.150 6.011 1.00 0.00 C ATOM 48 CD2 TRP A 4 -3.131 1.666 4.639 1.00 0.00 C ATOM 49 NE1 TRP A 4 -2.951 2.318 6.775 1.00 0.00 N ATOM 50 CE2 TRP A 4 -3.552 1.400 5.956 1.00 0.00 C ATOM 51 CE3 TRP A 4 -3.609 0.859 3.602 1.00 0.00 C ATOM 52 CZ2 TRP A 4 -4.428 0.362 6.261 1.00 0.00 C ATOM 53 CZ3 TRP A 4 -4.478 -0.171 3.908 1.00 0.00 C ATOM 54 CH2 TRP A 4 -4.881 -0.412 5.228 1.00 0.00 C ATOM 0 H TRP A 4 0.384 4.478 2.414 1.00 0.00 H new ATOM 0 HA TRP A 4 0.118 2.107 3.835 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.176 4.417 3.852 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.260 3.607 2.738 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.576 3.969 6.395 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -3.066 2.375 7.787 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.305 1.037 2.581 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.739 0.174 7.278 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -4.853 -0.801 3.115 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.562 -1.224 5.434 1.00 0.00 H new ATOM 65 N ALA A 5 -1.275 1.998 0.837 1.00 0.00 N ATOM 66 CA ALA A 5 -1.782 1.090 -0.184 1.00 0.00 C ATOM 67 C ALA A 5 -0.766 -0.002 -0.500 1.00 0.00 C ATOM 68 O ALA A 5 -1.119 -1.175 -0.624 1.00 0.00 O ATOM 69 CB ALA A 5 -2.141 1.862 -1.445 1.00 0.00 C ATOM 0 H ALA A 5 -1.249 2.978 0.555 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.681 0.611 0.204 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -2.518 1.172 -2.199 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -2.908 2.601 -1.213 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.254 2.367 -1.827 1.00 0.00 H new ATOM 75 N VAL A 6 0.497 0.391 -0.631 1.00 0.00 N ATOM 76 CA VAL A 6 1.566 -0.556 -0.932 1.00 0.00 C ATOM 77 C VAL A 6 1.605 -1.683 0.093 1.00 0.00 C ATOM 78 O VAL A 6 2.073 -2.783 -0.197 1.00 0.00 O ATOM 79 CB VAL A 6 2.937 0.141 -0.969 1.00 0.00 C ATOM 80 CG1 VAL A 6 4.032 -0.854 -1.325 1.00 0.00 C ATOM 81 CG2 VAL A 6 2.921 1.301 -1.953 1.00 0.00 C ATOM 0 H VAL A 6 0.806 1.358 -0.534 1.00 0.00 H new ATOM 0 HA VAL A 6 1.354 -0.973 -1.916 1.00 0.00 H new ATOM 0 HB VAL A 6 3.148 0.540 0.023 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.995 -0.343 -1.347 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.059 -1.648 -0.579 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.828 -1.285 -2.305 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.899 1.781 -1.965 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.687 0.929 -2.950 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.165 2.025 -1.650 1.00 0.00 H new ATOM 91 N GLY A 7 1.112 -1.401 1.295 1.00 0.00 N ATOM 92 CA GLY A 7 1.101 -2.401 2.347 1.00 0.00 C ATOM 93 C GLY A 7 0.361 -3.661 1.941 1.00 0.00 C ATOM 94 O GLY A 7 0.899 -4.764 2.035 1.00 0.00 O ATOM 0 H GLY A 7 0.720 -0.497 1.559 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.127 -2.656 2.613 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.635 -1.981 3.239 1.00 0.00 H new ATOM 98 N HIS A 8 -0.878 -3.497 1.490 1.00 0.00 N ATOM 99 CA HIS A 8 -1.695 -4.630 1.070 1.00 0.00 C ATOM 100 C HIS A 8 -1.420 -4.987 -0.388 1.00 0.00 C ATOM 101 O HIS A 8 -1.494 -6.153 -0.778 1.00 0.00 O ATOM 102 CB HIS A 8 -3.180 -4.314 1.256 1.00 0.00 C ATOM 103 CG HIS A 8 -3.713 -3.320 0.262 1.00 0.00 C ATOM 104 ND1 HIS A 8 -3.598 -1.952 0.445 1.00 0.00 N ATOM 105 CD2 HIS A 8 -4.360 -3.527 -0.919 1.00 0.00 C ATOM 106 CE1 HIS A 8 -4.165 -1.369 -0.603 1.00 0.00 C ATOM 107 NE2 HIS A 8 -4.640 -2.283 -1.454 1.00 0.00 N ATOM 0 H HIS A 8 -1.339 -2.591 1.406 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.432 -5.485 1.693 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.752 -5.238 1.176 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.337 -3.928 2.263 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -4.608 -4.483 -1.355 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.233 -0.301 -0.749 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -5.120 -2.098 -2.335 1.00 0.00 H new ATOM 115 N LEU A 9 -1.104 -3.976 -1.190 1.00 0.00 N ATOM 116 CA LEU A 9 -0.818 -4.183 -2.606 1.00 0.00 C ATOM 117 C LEU A 9 0.427 -5.046 -2.789 1.00 0.00 C ATOM 118 O LEU A 9 0.385 -6.076 -3.461 1.00 0.00 O ATOM 119 CB LEU A 9 -0.629 -2.838 -3.310 1.00 0.00 C ATOM 120 CG LEU A 9 -1.863 -1.939 -3.381 1.00 0.00 C ATOM 121 CD1 LEU A 9 -1.462 -0.509 -3.711 1.00 0.00 C ATOM 122 CD2 LEU A 9 -2.850 -2.468 -4.410 1.00 0.00 C ATOM 0 H LEU A 9 -1.039 -3.005 -0.884 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.666 -4.703 -3.051 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.165 -2.292 -2.800 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.283 -3.028 -4.326 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.349 -1.943 -2.405 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.353 0.117 -3.758 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.793 -0.131 -2.938 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.952 -0.487 -4.674 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.722 -1.815 -4.447 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.375 -2.494 -5.391 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.162 -3.475 -4.131 1.00 0.00 H new ATOM 134 N MET A 10 1.532 -4.619 -2.187 1.00 0.00 N ATOM 135 CA MET A 10 2.787 -5.354 -2.282 1.00 0.00 C ATOM 136 C MET A 10 3.150 -5.984 -0.941 1.00 0.00 C ATOM 137 O MET A 10 3.387 -5.235 -0.007 1.00 0.00 O ATOM 138 CB MET A 10 3.913 -4.427 -2.744 1.00 0.00 C ATOM 139 CG MET A 10 3.879 -4.127 -4.235 1.00 0.00 C ATOM 140 SD MET A 10 4.749 -5.368 -5.211 1.00 0.00 S ATOM 141 CE MET A 10 4.561 -4.693 -6.860 1.00 0.00 C ATOM 0 H MET A 10 1.583 -3.767 -1.628 1.00 0.00 H new ATOM 0 HA MET A 10 2.658 -6.150 -3.015 1.00 0.00 H new ATOM 0 HB2 MET A 10 3.851 -3.490 -2.191 1.00 0.00 H new ATOM 0 HB3 MET A 10 4.872 -4.881 -2.495 1.00 0.00 H new ATOM 0 HG2 MET A 10 2.842 -4.070 -4.567 1.00 0.00 H new ATOM 0 HG3 MET A 10 4.326 -3.149 -4.416 1.00 0.00 H new ATOM 0 HE1 MET A 10 5.048 -5.350 -7.580 1.00 0.00 H new ATOM 0 HE2 MET A 10 3.501 -4.613 -7.102 1.00 0.00 H new ATOM 0 HE3 MET A 10 5.019 -3.705 -6.903 1.00 0.00 H new TER 151 MET A 10