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+ -143:sc= 0.00652 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.27 X(o=-0.27,f=-0.68) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.0461 K(o=-0.046,f=-0.97) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.600 9.668 0.306 1.00 0.00 N ATOM 2 CA GLY A 1 3.360 9.633 -0.447 1.00 0.00 C ATOM 3 C GLY A 1 2.594 8.341 -0.245 1.00 0.00 C ATOM 4 O GLY A 1 2.514 7.829 0.870 1.00 0.00 O ATOM 0 H1 GLY A 1 4.763 10.631 0.662 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.538 9.008 1.108 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.389 9.389 -0.311 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.734 10.473 -0.148 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.579 9.760 -1.507 1.00 0.00 H new ATOM 10 N ASN A 2 2.028 7.815 -1.325 1.00 0.00 N ATOM 11 CA ASN A 2 1.262 6.576 -1.260 1.00 0.00 C ATOM 12 C ASN A 2 2.120 5.433 -0.724 1.00 0.00 C ATOM 13 O ASN A 2 3.023 4.948 -1.406 1.00 0.00 O ATOM 14 CB ASN A 2 0.719 6.214 -2.643 1.00 0.00 C ATOM 15 CG ASN A 2 -0.443 5.241 -2.573 1.00 0.00 C ATOM 16 OD1 ASN A 2 -1.317 5.363 -1.715 1.00 0.00 O ATOM 17 ND2 ASN A 2 -0.457 4.269 -3.477 1.00 0.00 N ATOM 0 H ASN A 2 2.085 8.227 -2.256 1.00 0.00 H new ATOM 0 HA ASN A 2 0.426 6.731 -0.578 1.00 0.00 H new ATOM 0 HB2 ASN A 2 0.398 7.122 -3.153 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.519 5.778 -3.241 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -1.214 3.585 -3.479 1.00 0.00 H new ATOM 0 HD22 ASN A 2 0.289 4.206 -4.170 1.00 0.00 H new ATOM 24 N HIS A 3 1.832 5.009 0.503 1.00 0.00 N ATOM 25 CA HIS A 3 2.577 3.923 1.130 1.00 0.00 C ATOM 26 C HIS A 3 1.627 2.898 1.745 1.00 0.00 C ATOM 27 O HIS A 3 1.830 1.692 1.609 1.00 0.00 O ATOM 28 CB HIS A 3 3.518 4.474 2.201 1.00 0.00 C ATOM 29 CG HIS A 3 4.558 3.488 2.656 1.00 0.00 C ATOM 30 ND1 HIS A 3 4.443 2.780 3.841 1.00 0.00 N ATOM 31 CD2 HIS A 3 5.725 3.113 2.061 1.00 0.00 C ATOM 32 CE1 HIS A 3 5.516 2.008 3.939 1.00 0.00 C ATOM 33 NE2 HIS A 3 6.319 2.176 2.885 1.00 0.00 N ATOM 0 H HIS A 3 1.089 5.401 1.082 1.00 0.00 H new ATOM 0 HA HIS A 3 3.168 3.427 0.360 1.00 0.00 H new ATOM 0 HB2 HIS A 3 4.017 5.362 1.812 1.00 0.00 H new ATOM 0 HB3 HIS A 3 2.929 4.791 3.062 1.00 0.00 H new ATOM 0 HD2 HIS A 3 6.113 3.479 1.122 1.00 0.00 H new ATOM 0 HE1 HIS A 3 5.714 1.335 4.760 1.00 0.00 H new ATOM 0 HE2 HIS A 3 7.206 1.701 2.719 1.00 0.00 H new ATOM 41 N TRP A 4 0.595 3.387 2.421 1.00 0.00 N ATOM 42 CA TRP A 4 -0.384 2.514 3.057 1.00 0.00 C ATOM 43 C TRP A 4 -0.952 1.512 2.057 1.00 0.00 C ATOM 44 O TRP A 4 -1.118 0.334 2.371 1.00 0.00 O ATOM 45 CB TRP A 4 -1.518 3.341 3.667 1.00 0.00 C ATOM 46 CG TRP A 4 -2.161 2.685 4.851 1.00 0.00 C ATOM 47 CD1 TRP A 4 -1.968 2.995 6.167 1.00 0.00 C ATOM 48 CD2 TRP A 4 -3.102 1.605 4.825 1.00 0.00 C ATOM 49 NE1 TRP A 4 -2.731 2.174 6.961 1.00 0.00 N ATOM 50 CE2 TRP A 4 -3.436 1.313 6.162 1.00 0.00 C ATOM 51 CE3 TRP A 4 -3.693 0.858 3.804 1.00 0.00 C ATOM 52 CZ2 TRP A 4 -4.335 0.305 6.500 1.00 0.00 C ATOM 53 CZ3 TRP A 4 -4.586 -0.142 4.141 1.00 0.00 C ATOM 54 CH2 TRP A 4 -4.900 -0.411 5.480 1.00 0.00 C ATOM 0 H TRP A 4 0.414 4.383 2.543 1.00 0.00 H new ATOM 0 HA TRP A 4 0.121 1.962 3.850 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.128 4.314 3.967 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.276 3.523 2.905 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.312 3.772 6.530 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -2.767 2.201 7.980 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.457 1.058 2.769 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.578 0.096 7.531 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -5.049 -0.726 3.359 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.602 -1.199 5.711 1.00 0.00 H new ATOM 65 N ALA A 5 -1.248 1.989 0.852 1.00 0.00 N ATOM 66 CA ALA A 5 -1.794 1.135 -0.195 1.00 0.00 C ATOM 67 C ALA A 5 -0.820 0.018 -0.556 1.00 0.00 C ATOM 68 O ALA A 5 -1.227 -1.119 -0.799 1.00 0.00 O ATOM 69 CB ALA A 5 -2.134 1.960 -1.426 1.00 0.00 C ATOM 0 H ALA A 5 -1.119 2.963 0.577 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.707 0.677 0.184 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -2.541 1.309 -2.200 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -2.873 2.717 -1.164 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.232 2.446 -1.798 1.00 0.00 H new ATOM 75 N VAL A 6 0.466 0.350 -0.591 1.00 0.00 N ATOM 76 CA VAL A 6 1.500 -0.626 -0.924 1.00 0.00 C ATOM 77 C VAL A 6 1.553 -1.741 0.114 1.00 0.00 C ATOM 78 O VAL A 6 1.881 -2.883 -0.205 1.00 0.00 O ATOM 79 CB VAL A 6 2.885 0.038 -1.024 1.00 0.00 C ATOM 80 CG1 VAL A 6 3.938 -0.985 -1.427 1.00 0.00 C ATOM 81 CG2 VAL A 6 2.851 1.196 -2.009 1.00 0.00 C ATOM 0 H VAL A 6 0.818 1.287 -0.393 1.00 0.00 H new ATOM 0 HA VAL A 6 1.240 -1.049 -1.894 1.00 0.00 H new ATOM 0 HB VAL A 6 3.152 0.433 -0.044 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.911 -0.499 -1.493 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.979 -1.778 -0.681 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.679 -1.411 -2.396 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.839 1.654 -2.067 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.563 0.828 -2.994 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.127 1.938 -1.673 1.00 0.00 H new ATOM 91 N GLY A 7 1.232 -1.402 1.358 1.00 0.00 N ATOM 92 CA GLY A 7 1.252 -2.384 2.425 1.00 0.00 C ATOM 93 C GLY A 7 0.313 -3.546 2.160 1.00 0.00 C ATOM 94 O GLY A 7 0.483 -4.632 2.717 1.00 0.00 O ATOM 0 H GLY A 7 0.958 -0.463 1.646 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.267 -2.762 2.548 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.975 -1.903 3.363 1.00 0.00 H new ATOM 98 N HIS A 8 -0.683 -3.318 1.309 1.00 0.00 N ATOM 99 CA HIS A 8 -1.653 -4.353 0.972 1.00 0.00 C ATOM 100 C HIS A 8 -1.441 -4.853 -0.454 1.00 0.00 C ATOM 101 O HIS A 8 -1.714 -6.014 -0.763 1.00 0.00 O ATOM 102 CB HIS A 8 -3.079 -3.819 1.132 1.00 0.00 C ATOM 103 CG HIS A 8 -3.530 -3.746 2.564 1.00 0.00 C ATOM 104 ND1 HIS A 8 -2.691 -3.335 3.588 1.00 0.00 N ATOM 105 CD2 HIS A 8 -4.741 -4.039 3.115 1.00 0.00 C ATOM 106 CE1 HIS A 8 -3.392 -3.386 4.711 1.00 0.00 C ATOM 107 NE2 HIS A 8 -4.638 -3.806 4.473 1.00 0.00 N ATOM 0 H HIS A 8 -0.839 -2.425 0.841 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.508 -5.189 1.657 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.139 -2.825 0.688 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.764 -4.459 0.575 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -5.617 -4.388 2.589 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -3.009 -3.124 5.686 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -5.376 -3.931 5.166 1.00 0.00 H new ATOM 115 N LEU A 9 -0.955 -3.970 -1.319 1.00 0.00 N ATOM 116 CA LEU A 9 -0.708 -4.321 -2.713 1.00 0.00 C ATOM 117 C LEU A 9 0.606 -5.083 -2.858 1.00 0.00 C ATOM 118 O LEU A 9 0.621 -6.238 -3.283 1.00 0.00 O ATOM 119 CB LEU A 9 -0.677 -3.061 -3.579 1.00 0.00 C ATOM 120 CG LEU A 9 -2.010 -2.332 -3.752 1.00 0.00 C ATOM 121 CD1 LEU A 9 -1.785 -0.925 -4.283 1.00 0.00 C ATOM 122 CD2 LEU A 9 -2.929 -3.113 -4.679 1.00 0.00 C ATOM 0 H LEU A 9 -0.724 -3.006 -1.080 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.520 -4.966 -3.049 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.041 -2.365 -3.146 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.303 -3.332 -4.566 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.490 -2.257 -2.776 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.745 -0.422 -4.399 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.165 -0.366 -3.582 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.283 -0.977 -5.249 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.873 -2.579 -4.790 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.456 -3.220 -5.655 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.118 -4.100 -4.257 1.00 0.00 H new ATOM 134 N MET A 10 1.706 -4.430 -2.498 1.00 0.00 N ATOM 135 CA MET A 10 3.024 -5.048 -2.586 1.00 0.00 C ATOM 136 C MET A 10 3.314 -5.513 -4.009 1.00 0.00 C ATOM 137 O MET A 10 4.145 -4.896 -4.655 1.00 0.00 O ATOM 138 CB MET A 10 3.120 -6.232 -1.621 1.00 0.00 C ATOM 139 CG MET A 10 2.662 -5.904 -0.209 1.00 0.00 C ATOM 140 SD MET A 10 3.073 -7.202 0.973 1.00 0.00 S ATOM 141 CE MET A 10 4.701 -6.674 1.504 1.00 0.00 C ATOM 0 H MET A 10 1.711 -3.474 -2.143 1.00 0.00 H new ATOM 0 HA MET A 10 3.767 -4.300 -2.309 1.00 0.00 H new ATOM 0 HB2 MET A 10 2.518 -7.055 -2.007 1.00 0.00 H new ATOM 0 HB3 MET A 10 4.152 -6.580 -1.588 1.00 0.00 H new ATOM 0 HG2 MET A 10 3.122 -4.969 0.110 1.00 0.00 H new ATOM 0 HG3 MET A 10 1.584 -5.746 -0.208 1.00 0.00 H new ATOM 0 HE1 MET A 10 5.090 -7.378 2.239 1.00 0.00 H new ATOM 0 HE2 MET A 10 5.371 -6.639 0.645 1.00 0.00 H new ATOM 0 HE3 MET A 10 4.634 -5.682 1.952 1.00 0.00 H new TER 151 MET A 10