USER MOD reduce.3.24.130724 H: found=0, std=0, add=58, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 80 hydrogens (27 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 NoAdj-H: A 5 HCS H2 : A 5 HCS N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 5 HCS H : A 5 HCS N : A 4 GLY C :(H bumps) USER MOD Single : A 1 HIS : no HD1:sc= -0.69 K(o=-0.69,f=-0.0088) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -94:sc= 0.329 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 5.582 20.207 6.743 1.00 0.00 N ATOM 2 CA HIS A 1 4.098 20.312 6.773 1.00 0.00 C ATOM 3 C HIS A 1 3.463 19.592 5.584 1.00 0.00 C ATOM 4 O HIS A 1 3.881 19.782 4.439 1.00 0.00 O ATOM 5 CB HIS A 1 3.713 21.795 6.761 1.00 0.00 C ATOM 6 CG HIS A 1 2.234 22.032 6.698 1.00 0.00 C ATOM 7 ND1 HIS A 1 1.350 21.548 7.641 1.00 0.00 N ATOM 8 CD2 HIS A 1 1.483 22.704 5.793 1.00 0.00 C ATOM 9 CE1 HIS A 1 0.122 21.910 7.316 1.00 0.00 C ATOM 10 NE2 HIS A 1 0.176 22.612 6.201 1.00 0.00 N ATOM 0 H1 HIS A 1 5.982 20.706 7.563 1.00 0.00 H new ATOM 0 H2 HIS A 1 5.860 19.205 6.778 1.00 0.00 H new ATOM 0 H3 HIS A 1 5.943 20.636 5.867 1.00 0.00 H new ATOM 0 HA HIS A 1 3.727 19.833 7.679 1.00 0.00 H new ATOM 0 HB2 HIS A 1 4.111 22.272 7.657 1.00 0.00 H new ATOM 0 HB3 HIS A 1 4.186 22.277 5.906 1.00 0.00 H new ATOM 0 HD2 HIS A 1 1.845 23.217 4.914 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -0.774 21.672 7.869 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -0.625 23.021 5.719 1.00 0.00 H new HETATM 21 C KCY A 2 0.736 18.924 4.096 1.00 0.00 C HETATM 22 N KCY A 2 2.441 18.775 5.871 1.00 0.00 N HETATM 23 O KCY A 2 -0.465 18.646 4.052 1.00 0.00 O HETATM 24 CA KCY A 2 1.712 18.017 4.845 1.00 0.00 C HETATM 25 CB KCY A 2 2.682 17.352 3.860 1.00 0.00 C HETATM 26 SD KCY A 2 2.551 15.674 1.632 1.00 0.00 S HETATM 27 CG KCY A 2 2.232 15.975 3.401 1.00 0.00 C ATOM 34 N GLU A 3 1.254 20.014 3.528 1.00 0.00 N ATOM 35 CA GLU A 3 0.428 20.975 2.804 1.00 0.00 C ATOM 36 C GLU A 3 -0.354 20.319 1.668 1.00 0.00 C ATOM 37 O GLU A 3 0.207 19.948 0.634 1.00 0.00 O ATOM 38 CB GLU A 3 1.291 22.125 2.266 1.00 0.00 C ATOM 39 CG GLU A 3 2.431 21.676 1.361 1.00 0.00 C ATOM 40 CD GLU A 3 3.326 22.824 0.934 1.00 0.00 C ATOM 41 OE1 GLU A 3 3.958 23.447 1.815 1.00 0.00 O ATOM 42 OE2 GLU A 3 3.396 23.102 -0.282 1.00 0.00 O ATOM 0 H GLU A 3 2.245 20.252 3.557 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.299 21.375 3.510 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.654 22.816 1.714 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.706 22.678 3.108 1.00 0.00 H new ATOM 0 HG2 GLU A 3 3.029 20.928 1.881 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.018 21.194 0.475 1.00 0.00 H new ATOM 49 N GLY A 4 -1.661 20.191 1.879 1.00 0.00 N ATOM 50 CA GLY A 4 -2.534 19.596 0.882 1.00 0.00 C ATOM 51 C GLY A 4 -2.299 18.111 0.699 1.00 0.00 C ATOM 52 O GLY A 4 -2.255 17.621 -0.431 1.00 0.00 O ATOM 0 H GLY A 4 -2.134 20.492 2.731 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.572 19.761 1.171 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.385 20.102 -0.072 1.00 0.00 H new HETATM 56 N HCS A 5 -2.152 17.394 1.810 1.00 0.00 N HETATM 57 CA HCS A 5 -1.925 15.951 1.763 1.00 0.00 C HETATM 58 CB HCS A 5 -0.437 15.672 1.521 1.00 0.00 C HETATM 59 CG HCS A 5 -0.103 14.207 1.276 1.00 0.00 C HETATM 60 SD HCS A 5 1.691 13.866 1.283 1.00 0.00 S HETATM 61 C HCS A 5 -2.405 15.284 3.057 1.00 0.00 C HETATM 62 O HCS A 5 -1.786 14.344 3.562 1.00 0.00 O HETATM 0 HG3 HCS A 5 -0.585 13.599 2.041 1.00 0.00 H new HETATM 0 HG2 HCS A 5 -0.520 13.902 0.317 1.00 0.00 H new HETATM 0 HCA HCS A 5 -2.500 15.527 0.940 1.00 0.00 H new HETATM 0 HB3 HCS A 5 -0.105 16.256 0.662 1.00 0.00 H new HETATM 0 HB2 HCS A 5 0.131 16.022 2.383 1.00 0.00 H new ATOM 69 N PHE A 6 -3.531 15.769 3.579 1.00 0.00 N ATOM 70 CA PHE A 6 -4.113 15.216 4.803 1.00 0.00 C ATOM 71 C PHE A 6 -4.702 13.826 4.548 1.00 0.00 C ATOM 72 O PHE A 6 -4.709 12.975 5.439 1.00 0.00 O ATOM 73 CB PHE A 6 -5.172 16.165 5.388 1.00 0.00 C ATOM 74 CG PHE A 6 -6.292 16.521 4.446 1.00 0.00 C ATOM 75 CD1 PHE A 6 -7.272 15.597 4.122 1.00 0.00 C ATOM 76 CD2 PHE A 6 -6.369 17.792 3.897 1.00 0.00 C ATOM 77 CE1 PHE A 6 -8.305 15.932 3.266 1.00 0.00 C ATOM 78 CE2 PHE A 6 -7.400 18.132 3.043 1.00 0.00 C ATOM 79 CZ PHE A 6 -8.368 17.201 2.726 1.00 0.00 C ATOM 0 H PHE A 6 -4.058 16.543 3.175 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.315 15.113 5.538 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -5.599 15.705 6.279 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -4.679 17.083 5.708 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -7.229 14.603 4.543 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -5.614 18.525 4.140 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -9.062 15.202 3.020 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -7.449 19.126 2.624 1.00 0.00 H new ATOM 0 HZ PHE A 6 -9.173 17.465 2.057 1.00 0.00 H new ATOM 89 N THR A 7 -5.183 13.602 3.321 1.00 0.00 N ATOM 90 CA THR A 7 -5.765 12.316 2.933 1.00 0.00 C ATOM 91 C THR A 7 -4.724 11.188 2.910 1.00 0.00 C ATOM 92 O THR A 7 -5.093 10.015 2.829 1.00 0.00 O ATOM 93 CB THR A 7 -6.438 12.390 1.545 1.00 0.00 C ATOM 94 OG1 THR A 7 -5.494 12.831 0.558 1.00 0.00 O ATOM 95 CG2 THR A 7 -7.639 13.326 1.566 1.00 0.00 C ATOM 0 H THR A 7 -5.180 14.300 2.577 1.00 0.00 H new ATOM 0 HA THR A 7 -6.514 12.092 3.692 1.00 0.00 H new ATOM 0 HB THR A 7 -6.787 11.390 1.288 1.00 0.00 H new ATOM 0 HG1 THR A 7 -5.932 12.872 -0.318 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.093 13.358 0.575 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.370 12.963 2.288 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.315 14.327 1.849 1.00 0.00 H new ATOM 103 N SER A 8 -3.428 11.543 2.968 1.00 0.00 N ATOM 104 CA SER A 8 -2.344 10.549 2.940 1.00 0.00 C ATOM 105 C SER A 8 -2.672 9.324 3.796 1.00 0.00 C ATOM 106 O SER A 8 -2.523 8.188 3.343 1.00 0.00 O ATOM 107 CB SER A 8 -1.030 11.176 3.418 1.00 0.00 C ATOM 108 OG SER A 8 -1.155 11.693 4.732 1.00 0.00 O ATOM 0 H SER A 8 -3.108 12.509 3.034 1.00 0.00 H new ATOM 0 HA SER A 8 -2.235 10.219 1.907 1.00 0.00 H new ATOM 0 HB2 SER A 8 -0.237 10.428 3.393 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.737 11.975 2.737 1.00 0.00 H new ATOM 0 HG SER A 8 -1.381 12.646 4.689 1.00 0.00 H new ATOM 114 N ASP A 9 -3.126 9.562 5.025 1.00 0.00 N ATOM 115 CA ASP A 9 -3.485 8.477 5.937 1.00 0.00 C ATOM 116 C ASP A 9 -4.758 7.773 5.466 1.00 0.00 C ATOM 117 O ASP A 9 -4.827 6.542 5.456 1.00 0.00 O ATOM 118 CB ASP A 9 -3.677 9.009 7.364 1.00 0.00 C ATOM 119 CG ASP A 9 -2.404 9.589 7.970 1.00 0.00 C ATOM 120 OD1 ASP A 9 -1.345 9.558 7.303 1.00 0.00 O ATOM 121 OD2 ASP A 9 -2.468 10.073 9.119 1.00 0.00 O ATOM 0 H ASP A 9 -3.254 10.497 5.413 1.00 0.00 H new ATOM 0 HA ASP A 9 -2.668 7.756 5.939 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -4.450 9.778 7.356 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -4.038 8.200 8.000 1.00 0.00 H new ATOM 126 N PHE A 10 -5.756 8.567 5.069 1.00 0.00 N ATOM 127 CA PHE A 10 -7.029 8.033 4.585 1.00 0.00 C ATOM 128 C PHE A 10 -6.812 7.188 3.326 1.00 0.00 C ATOM 129 O PHE A 10 -7.424 7.427 2.282 1.00 0.00 O ATOM 130 CB PHE A 10 -8.008 9.183 4.307 1.00 0.00 C ATOM 131 CG PHE A 10 -9.388 8.731 3.914 1.00 0.00 C ATOM 132 CD1 PHE A 10 -10.082 7.815 4.690 1.00 0.00 C ATOM 133 CD2 PHE A 10 -9.992 9.227 2.769 1.00 0.00 C ATOM 134 CE1 PHE A 10 -11.350 7.402 4.330 1.00 0.00 C ATOM 135 CE2 PHE A 10 -11.260 8.818 2.405 1.00 0.00 C ATOM 136 CZ PHE A 10 -11.940 7.904 3.186 1.00 0.00 C ATOM 0 H PHE A 10 -5.705 9.586 5.074 1.00 0.00 H new ATOM 0 HA PHE A 10 -7.457 7.390 5.354 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -8.081 9.807 5.198 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -7.602 9.808 3.512 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -9.626 7.420 5.586 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -9.465 9.942 2.154 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -11.880 6.687 4.942 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -11.719 9.212 1.511 1.00 0.00 H new ATOM 0 HZ PHE A 10 -12.931 7.582 2.903 1.00 0.00 H new HETATM 146 C PH8 A 11 -4.770 4.119 2.794 1.00 0.00 C HETATM 147 N PH8 A 11 -5.922 6.202 3.438 1.00 0.00 N HETATM 148 O PH8 A 11 -5.041 2.978 2.419 1.00 0.00 O HETATM 149 CA PH8 A 11 -5.599 5.316 2.321 1.00 0.00 C HETATM 150 CB PH8 A 11 -4.832 6.089 1.239 1.00 0.00 C HETATM 151 CG PH8 A 11 -5.928 3.292 -0.697 1.00 0.00 C HETATM 152 CI PH8 A 11 -4.492 5.262 0.006 1.00 0.00 C HETATM 153 CJ PH8 A 11 -5.744 4.784 -0.719 1.00 0.00 C HETATM 154 CZ PH8 A 11 -6.268 0.533 -0.658 1.00 0.00 C HETATM 155 CD1 PH8 A 11 -4.984 2.455 -1.273 1.00 0.00 C HETATM 156 CD2 PH8 A 11 -7.044 2.727 -0.102 1.00 0.00 C HETATM 157 CE1 PH8 A 11 -5.151 1.083 -1.255 1.00 0.00 C HETATM 158 CE2 PH8 A 11 -7.216 1.356 -0.081 1.00 0.00 C HETATM 172 N NH2 A 12 -3.754 4.378 3.616 1.00 0.00 N TER 175 NH2 A 12