USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 77 hydrogens (19 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 THR OG1 : rot 180:sc= -0.308 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.803 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 97:sc= 0.0788 USER MOD Single : A 10 A2G O4 : rot 93:sc= 0.0959 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0206 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -106.903 -52.928 67.251 1.00 0.00 C HETATM 2 O ACE A 1 -107.805 -52.172 67.610 1.00 0.00 O HETATM 3 CH3 ACE A 1 -105.659 -53.127 68.109 1.00 0.00 C HETATM 0 H1 ACE A 1 -105.573 -54.178 68.387 1.00 0.00 H new HETATM 0 H2 ACE A 1 -104.776 -52.827 67.545 1.00 0.00 H new HETATM 0 H3 ACE A 1 -105.737 -52.519 69.010 1.00 0.00 H new ATOM 7 N PRO A 2 -106.962 -53.594 66.129 1.00 0.00 N ATOM 8 CA PRO A 2 -108.112 -53.502 65.191 1.00 0.00 C ATOM 9 C PRO A 2 -109.325 -54.278 65.697 1.00 0.00 C ATOM 10 O PRO A 2 -110.128 -54.779 64.909 1.00 0.00 O ATOM 11 CB PRO A 2 -107.588 -54.107 63.879 1.00 0.00 C ATOM 12 CG PRO A 2 -106.163 -54.513 64.122 1.00 0.00 C ATOM 13 CD PRO A 2 -105.935 -54.507 65.632 1.00 0.00 C ATOM 0 HA PRO A 2 -108.453 -52.473 65.075 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -108.189 -54.967 63.584 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -107.649 -53.381 63.068 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -105.971 -55.503 63.709 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -105.478 -53.823 63.628 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -106.044 -55.504 66.058 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -104.933 -54.160 65.885 1.00 0.00 H new ATOM 21 N THR A 3 -109.452 -54.374 67.016 1.00 0.00 N ATOM 22 CA THR A 3 -110.571 -55.092 67.616 1.00 0.00 C ATOM 23 C THR A 3 -110.879 -54.540 69.005 1.00 0.00 C ATOM 24 O THR A 3 -111.171 -55.294 69.933 1.00 0.00 O ATOM 25 CB THR A 3 -110.240 -56.583 67.720 1.00 0.00 C ATOM 26 OG1 THR A 3 -109.580 -57.002 66.534 1.00 0.00 O ATOM 27 CG2 THR A 3 -111.532 -57.382 67.898 1.00 0.00 C ATOM 0 H THR A 3 -108.799 -53.967 67.686 1.00 0.00 H new ATOM 0 HA THR A 3 -111.447 -54.958 66.981 1.00 0.00 H new ATOM 0 HB THR A 3 -109.590 -56.754 68.578 1.00 0.00 H new ATOM 0 HG1 THR A 3 -109.366 -57.956 66.599 1.00 0.00 H new ATOM 0 HG21 THR A 3 -111.296 -58.444 67.972 1.00 0.00 H new ATOM 0 HG22 THR A 3 -112.038 -57.058 68.808 1.00 0.00 H new ATOM 0 HG23 THR A 3 -112.185 -57.214 67.041 1.00 0.00 H new ATOM 35 N THR A 4 -110.812 -53.219 69.140 1.00 0.00 N ATOM 36 CA THR A 4 -111.077 -52.578 70.422 1.00 0.00 C ATOM 37 C THR A 4 -112.530 -52.120 70.502 1.00 0.00 C ATOM 38 O THR A 4 -113.325 -52.386 69.601 1.00 0.00 O ATOM 39 CB THR A 4 -110.150 -51.372 70.604 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.844 -50.843 69.333 1.00 0.00 O ATOM 41 CG2 THR A 4 -108.852 -51.815 71.280 1.00 0.00 C ATOM 0 H THR A 4 -110.578 -52.576 68.383 1.00 0.00 H new ATOM 0 HA THR A 4 -110.892 -53.303 71.215 1.00 0.00 H new ATOM 0 HB THR A 4 -110.643 -50.621 71.222 1.00 0.00 H new ATOM 0 HG21 THR A 4 -108.196 -50.954 71.407 1.00 0.00 H new ATOM 0 HG22 THR A 4 -109.078 -52.246 72.255 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.355 -52.561 70.660 1.00 0.00 H new ATOM 48 N THR A 5 -112.869 -51.434 71.589 1.00 0.00 N ATOM 49 CA THR A 5 -114.230 -50.944 71.777 1.00 0.00 C ATOM 50 C THR A 5 -114.238 -49.722 72.688 1.00 0.00 C ATOM 51 O THR A 5 -113.370 -49.567 73.547 1.00 0.00 O ATOM 52 CB THR A 5 -115.101 -52.045 72.388 1.00 0.00 C ATOM 53 OG1 THR A 5 -116.182 -51.453 73.094 1.00 0.00 O ATOM 54 CG2 THR A 5 -114.261 -52.888 73.348 1.00 0.00 C ATOM 0 H THR A 5 -112.226 -51.206 72.347 1.00 0.00 H new ATOM 0 HA THR A 5 -114.632 -50.660 70.804 1.00 0.00 H new ATOM 0 HB THR A 5 -115.491 -52.683 71.595 1.00 0.00 H new ATOM 0 HG1 THR A 5 -116.742 -52.156 73.485 1.00 0.00 H new ATOM 0 HG21 THR A 5 -114.882 -53.672 73.783 1.00 0.00 H new ATOM 0 HG22 THR A 5 -113.432 -53.341 72.804 1.00 0.00 H new ATOM 0 HG23 THR A 5 -113.869 -52.253 74.143 1.00 0.00 H new ATOM 62 N PRO A 6 -115.202 -48.859 72.512 1.00 0.00 N ATOM 63 CA PRO A 6 -115.340 -47.621 73.327 1.00 0.00 C ATOM 64 C PRO A 6 -115.129 -47.890 74.815 1.00 0.00 C ATOM 65 O PRO A 6 -116.081 -47.900 75.595 1.00 0.00 O ATOM 66 CB PRO A 6 -116.777 -47.143 73.058 1.00 0.00 C ATOM 67 CG PRO A 6 -117.395 -48.127 72.109 1.00 0.00 C ATOM 68 CD PRO A 6 -116.267 -48.968 71.517 1.00 0.00 C ATOM 0 HA PRO A 6 -114.590 -46.877 73.058 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -117.347 -47.092 73.986 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -116.776 -46.141 72.629 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -118.113 -48.761 72.629 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -117.940 -47.608 71.321 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -116.574 -50.003 71.369 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -115.950 -48.588 70.546 1.00 0.00 H new ATOM 76 N LEU A 7 -113.874 -48.105 75.199 1.00 0.00 N ATOM 77 CA LEU A 7 -113.549 -48.373 76.595 1.00 0.00 C ATOM 78 C LEU A 7 -113.591 -47.086 77.413 1.00 0.00 C ATOM 79 O LEU A 7 -112.943 -46.979 78.454 1.00 0.00 O ATOM 80 CB LEU A 7 -112.158 -48.999 76.696 1.00 0.00 C ATOM 81 CG LEU A 7 -111.138 -48.093 76.006 1.00 0.00 C ATOM 82 CD1 LEU A 7 -110.158 -47.542 77.044 1.00 0.00 C ATOM 83 CD2 LEU A 7 -110.367 -48.899 74.958 1.00 0.00 C ATOM 0 H LEU A 7 -113.072 -48.099 74.569 1.00 0.00 H new ATOM 0 HA LEU A 7 -114.289 -49.067 76.994 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -111.886 -49.139 77.742 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -112.157 -49.985 76.231 1.00 0.00 H new ATOM 0 HG LEU A 7 -111.657 -47.266 75.521 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -109.431 -46.896 76.551 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -110.705 -46.968 77.792 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -109.639 -48.369 77.529 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -109.640 -48.254 74.466 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -109.849 -49.726 75.444 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -111.063 -49.292 74.217 1.00 0.00 H new ATOM 95 N LYS A 8 -114.356 -46.111 76.933 1.00 0.00 N ATOM 96 CA LYS A 8 -114.474 -44.834 77.628 1.00 0.00 C ATOM 97 C LYS A 8 -115.520 -44.921 78.736 1.00 0.00 C ATOM 98 O LYS A 8 -115.206 -44.700 79.905 1.00 0.00 O ATOM 99 CB LYS A 8 -114.867 -43.736 76.638 1.00 0.00 C ATOM 100 CG LYS A 8 -115.157 -42.441 77.401 1.00 0.00 C ATOM 101 CD LYS A 8 -115.055 -41.251 76.445 1.00 0.00 C ATOM 102 CE LYS A 8 -115.906 -41.519 75.202 1.00 0.00 C ATOM 103 NZ LYS A 8 -116.204 -40.230 74.518 1.00 0.00 N ATOM 0 H LYS A 8 -114.900 -46.179 76.073 1.00 0.00 H new ATOM 0 HA LYS A 8 -113.509 -44.593 78.074 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -114.064 -43.575 75.919 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -115.746 -44.041 76.070 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -116.153 -42.482 77.843 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -114.449 -42.324 78.221 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -115.394 -40.342 76.942 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -114.016 -41.089 76.159 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -115.378 -42.189 74.524 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -116.834 -42.017 75.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -116.782 -40.411 73.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -116.724 -39.605 75.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -115.314 -39.772 74.236 1.00 0.00 H new HETATM 117 N NH2 A 9 -116.751 -45.235 78.436 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -110.248 -48.593 69.799 1.00 0.00 O HETATM 122 C1 A2G A 10 -110.682 -49.735 69.096 1.00 0.00 C HETATM 123 C2 A2G A 10 -110.646 -49.419 67.599 1.00 0.00 C HETATM 124 N2 A2G A 10 -111.137 -50.558 66.833 1.00 0.00 N HETATM 125 C3 A2G A 10 -109.209 -49.090 67.191 1.00 0.00 C HETATM 126 O3 A2G A 10 -109.194 -48.616 65.853 1.00 0.00 O HETATM 127 C4 A2G A 10 -108.649 -48.011 68.121 1.00 0.00 C HETATM 128 O4 A2G A 10 -109.317 -46.783 67.877 1.00 0.00 O HETATM 129 C5 A2G A 10 -108.866 -48.429 69.576 1.00 0.00 C HETATM 130 C6 A2G A 10 -108.344 -47.336 70.511 1.00 0.00 C HETATM 131 O6 A2G A 10 -107.006 -47.011 70.160 1.00 0.00 O HETATM 132 C7 A2G A 10 -112.254 -50.476 66.119 1.00 0.00 C HETATM 133 O7 A2G A 10 -112.936 -49.452 66.057 1.00 0.00 O HETATM 134 C8 A2G A 10 -112.636 -51.718 65.320 1.00 0.00 C HETATM 0 HO4 A2G A 10 -110.079 -46.698 68.488 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -109.186 -47.636 65.853 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -110.614 -51.433 66.846 1.00 0.00 H new HETATM 0 H8B A2G A 10 -111.843 -51.952 64.610 1.00 0.00 H new HETATM 0 H8A A2G A 10 -112.775 -52.559 65.999 1.00 0.00 H new HETATM 0 H8 A2G A 10 -113.564 -51.531 64.779 1.00 0.00 H new HETATM 0 H6 A2G A 10 -108.387 -47.676 71.546 1.00 0.00 H new HETATM 0 H5 A2G A 10 -108.334 -49.360 69.771 1.00 0.00 H new HETATM 0 H4 A2G A 10 -107.582 -47.888 67.934 1.00 0.00 H new HETATM 0 H3 A2G A 10 -108.595 -49.988 67.265 1.00 0.00 H new HETATM 0 H2 A2G A 10 -111.288 -48.563 67.393 1.00 0.00 H new HETATM 0 H15 A2G A 10 -106.672 -46.310 70.758 1.00 0.00 H new HETATM 0 H14 A2G A 10 -108.975 -46.450 70.440 1.00 0.00 H new