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 -72:sc= 0.875 USER MOD Single : A 5 THR OG1 : rot 180:sc=-0.00278 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 96:sc= 0.0577 USER MOD Single : A 10 A2G O4 : rot 95:sc= 0.113 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -106.261 -54.359 66.320 1.00 0.00 C HETATM 2 O ACE A 1 -106.877 -54.852 67.265 1.00 0.00 O HETATM 3 CH3 ACE A 1 -104.970 -54.990 65.810 1.00 0.00 C HETATM 0 H1 ACE A 1 -105.092 -55.274 64.765 1.00 0.00 H new HETATM 0 H2 ACE A 1 -104.155 -54.272 65.898 1.00 0.00 H new HETATM 0 H3 ACE A 1 -104.739 -55.876 66.402 1.00 0.00 H new ATOM 7 N PRO A 2 -106.674 -53.282 65.710 1.00 0.00 N ATOM 8 CA PRO A 2 -107.914 -52.556 66.096 1.00 0.00 C ATOM 9 C PRO A 2 -109.081 -53.510 66.344 1.00 0.00 C ATOM 10 O PRO A 2 -109.716 -53.987 65.403 1.00 0.00 O ATOM 11 CB PRO A 2 -108.209 -51.635 64.902 1.00 0.00 C ATOM 12 CG PRO A 2 -107.130 -51.875 63.887 1.00 0.00 C ATOM 13 CD PRO A 2 -106.004 -52.636 64.583 1.00 0.00 C ATOM 0 HA PRO A 2 -107.783 -52.008 67.029 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -109.190 -51.852 64.480 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -108.220 -50.591 65.214 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -107.517 -52.449 63.045 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -106.763 -50.930 63.487 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -105.543 -53.366 63.918 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -105.213 -51.965 64.918 1.00 0.00 H new ATOM 21 N THR A 3 -109.356 -53.782 67.616 1.00 0.00 N ATOM 22 CA THR A 3 -110.447 -54.680 67.975 1.00 0.00 C ATOM 23 C THR A 3 -110.991 -54.336 69.359 1.00 0.00 C ATOM 24 O THR A 3 -111.391 -55.220 70.116 1.00 0.00 O ATOM 25 CB THR A 3 -109.958 -56.129 67.962 1.00 0.00 C ATOM 26 OG1 THR A 3 -108.819 -56.250 68.803 1.00 0.00 O ATOM 27 CG2 THR A 3 -109.586 -56.533 66.535 1.00 0.00 C ATOM 0 H THR A 3 -108.843 -53.397 68.409 1.00 0.00 H new ATOM 0 HA THR A 3 -111.246 -54.561 67.243 1.00 0.00 H new ATOM 0 HB THR A 3 -110.751 -56.783 68.326 1.00 0.00 H new ATOM 0 HG1 THR A 3 -108.050 -55.816 68.377 1.00 0.00 H new ATOM 0 HG21 THR A 3 -109.238 -57.566 66.528 1.00 0.00 H new ATOM 0 HG22 THR A 3 -110.461 -56.441 65.891 1.00 0.00 H new ATOM 0 HG23 THR A 3 -108.794 -55.881 66.167 1.00 0.00 H new ATOM 35 N THR A 4 -111.000 -53.047 69.682 1.00 0.00 N ATOM 36 CA THR A 4 -111.487 -52.599 70.980 1.00 0.00 C ATOM 37 C THR A 4 -112.951 -52.183 70.889 1.00 0.00 C ATOM 38 O THR A 4 -113.406 -51.698 69.852 1.00 0.00 O ATOM 39 CB THR A 4 -110.649 -51.417 71.475 1.00 0.00 C ATOM 40 OG1 THR A 4 -110.227 -50.667 70.357 1.00 0.00 O ATOM 41 CG2 THR A 4 -109.415 -51.932 72.218 1.00 0.00 C ATOM 0 H THR A 4 -110.678 -52.299 69.067 1.00 0.00 H new ATOM 0 HA THR A 4 -111.399 -53.426 71.684 1.00 0.00 H new ATOM 0 HB THR A 4 -111.245 -50.801 72.148 1.00 0.00 H new ATOM 0 HG21 THR A 4 -108.822 -51.087 72.568 1.00 0.00 H new ATOM 0 HG22 THR A 4 -109.729 -52.534 73.071 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.814 -52.543 71.545 1.00 0.00 H new ATOM 48 N THR A 5 -113.686 -52.374 71.980 1.00 0.00 N ATOM 49 CA THR A 5 -115.099 -52.014 72.011 1.00 0.00 C ATOM 50 C THR A 5 -115.270 -50.544 72.380 1.00 0.00 C ATOM 51 O THR A 5 -114.381 -49.934 72.975 1.00 0.00 O ATOM 52 CB THR A 5 -115.838 -52.886 73.028 1.00 0.00 C ATOM 53 OG1 THR A 5 -116.510 -52.055 73.963 1.00 0.00 O ATOM 54 CG2 THR A 5 -114.835 -53.777 73.764 1.00 0.00 C ATOM 0 H THR A 5 -113.330 -52.773 72.848 1.00 0.00 H new ATOM 0 HA THR A 5 -115.518 -52.179 71.018 1.00 0.00 H new ATOM 0 HB THR A 5 -116.565 -53.512 72.510 1.00 0.00 H new ATOM 0 HG1 THR A 5 -116.985 -52.613 74.614 1.00 0.00 H new ATOM 0 HG21 THR A 5 -115.363 -54.398 74.488 1.00 0.00 H new ATOM 0 HG22 THR A 5 -114.320 -54.415 73.046 1.00 0.00 H new ATOM 0 HG23 THR A 5 -114.107 -53.154 74.283 1.00 0.00 H new ATOM 62 N PRO A 6 -116.392 -49.974 72.036 1.00 0.00 N ATOM 63 CA PRO A 6 -116.697 -48.547 72.324 1.00 0.00 C ATOM 64 C PRO A 6 -116.314 -48.156 73.748 1.00 0.00 C ATOM 65 O PRO A 6 -117.118 -48.276 74.673 1.00 0.00 O ATOM 66 CB PRO A 6 -118.216 -48.429 72.116 1.00 0.00 C ATOM 67 CG PRO A 6 -118.711 -49.791 71.724 1.00 0.00 C ATOM 68 CD PRO A 6 -117.495 -50.628 71.336 1.00 0.00 C ATOM 0 HA PRO A 6 -116.129 -47.878 71.678 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -118.705 -48.089 73.029 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -118.444 -47.698 71.340 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -119.248 -50.256 72.551 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -119.409 -49.720 70.890 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -117.607 -51.667 71.646 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -117.339 -50.633 70.257 1.00 0.00 H new ATOM 76 N LEU A 7 -115.081 -47.688 73.917 1.00 0.00 N ATOM 77 CA LEU A 7 -114.606 -47.275 75.233 1.00 0.00 C ATOM 78 C LEU A 7 -113.334 -46.441 75.105 1.00 0.00 C ATOM 79 O LEU A 7 -112.679 -46.447 74.064 1.00 0.00 O ATOM 80 CB LEU A 7 -114.326 -48.506 76.097 1.00 0.00 C ATOM 81 CG LEU A 7 -113.112 -49.255 75.543 1.00 0.00 C ATOM 82 CD1 LEU A 7 -111.884 -48.939 76.396 1.00 0.00 C ATOM 83 CD2 LEU A 7 -113.384 -50.761 75.578 1.00 0.00 C ATOM 0 H LEU A 7 -114.398 -47.586 73.166 1.00 0.00 H new ATOM 0 HA LEU A 7 -115.379 -46.669 75.705 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -114.141 -48.205 77.128 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -115.197 -49.161 76.108 1.00 0.00 H new ATOM 0 HG LEU A 7 -112.929 -48.942 74.515 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -111.020 -49.473 76.001 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -111.690 -47.867 76.372 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -112.065 -49.252 77.424 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -112.520 -51.296 75.184 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -113.566 -51.074 76.606 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -114.260 -50.987 74.969 1.00 0.00 H new ATOM 95 N LYS A 8 -112.994 -45.725 76.171 1.00 0.00 N ATOM 96 CA LYS A 8 -111.798 -44.889 76.166 1.00 0.00 C ATOM 97 C LYS A 8 -111.307 -44.648 77.590 1.00 0.00 C ATOM 98 O LYS A 8 -111.346 -45.554 78.423 1.00 0.00 O ATOM 99 CB LYS A 8 -112.102 -43.548 75.496 1.00 0.00 C ATOM 100 CG LYS A 8 -113.291 -42.885 76.194 1.00 0.00 C ATOM 101 CD LYS A 8 -113.624 -41.566 75.493 1.00 0.00 C ATOM 102 CE LYS A 8 -114.863 -41.753 74.616 1.00 0.00 C ATOM 103 NZ LYS A 8 -115.149 -40.486 73.884 1.00 0.00 N ATOM 0 H LYS A 8 -113.524 -45.706 77.042 1.00 0.00 H new ATOM 0 HA LYS A 8 -111.018 -45.406 75.607 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -111.228 -42.898 75.547 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -112.325 -43.700 74.440 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -114.155 -43.549 76.172 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -113.055 -42.702 77.242 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -113.803 -40.784 76.231 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -112.780 -41.242 74.884 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -114.701 -42.566 73.908 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -115.719 -42.031 75.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -115.991 -40.612 73.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -115.320 -39.721 74.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -114.335 -40.239 73.286 1.00 0.00 H new HETATM 117 N NH2 A 9 -110.844 -43.474 77.922 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -110.708 -48.529 71.160 1.00 0.00 O HETATM 122 C1 A2G A 10 -111.060 -49.535 70.239 1.00 0.00 C HETATM 123 C2 A2G A 10 -110.899 -48.969 68.827 1.00 0.00 C HETATM 124 N2 A2G A 10 -111.302 -49.961 67.838 1.00 0.00 N HETATM 125 C3 A2G A 10 -109.437 -48.572 68.609 1.00 0.00 C HETATM 126 O3 A2G A 10 -109.313 -47.877 67.378 1.00 0.00 O HETATM 127 C4 A2G A 10 -108.977 -47.668 69.754 1.00 0.00 C HETATM 128 O4 A2G A 10 -109.643 -46.416 69.663 1.00 0.00 O HETATM 129 C5 A2G A 10 -109.314 -48.328 71.092 1.00 0.00 C HETATM 130 C6 A2G A 10 -108.893 -47.410 72.242 1.00 0.00 C HETATM 131 O6 A2G A 10 -107.488 -47.213 72.200 1.00 0.00 O HETATM 132 C7 A2G A 10 -112.237 -49.690 66.933 1.00 0.00 C HETATM 133 O7 A2G A 10 -112.813 -48.604 66.869 1.00 0.00 O HETATM 134 C8 A2G A 10 -112.547 -50.797 65.932 1.00 0.00 C HETATM 0 HO4 A2G A 10 -110.439 -46.427 70.234 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -109.337 -46.911 67.544 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -110.859 -50.880 67.840 1.00 0.00 H new HETATM 0 H8B A2G A 10 -111.646 -51.041 65.369 1.00 0.00 H new HETATM 0 H8A A2G A 10 -112.893 -51.683 66.465 1.00 0.00 H new HETATM 0 H8 A2G A 10 -113.324 -50.460 65.246 1.00 0.00 H new HETATM 0 H6 A2G A 10 -109.181 -47.850 73.197 1.00 0.00 H new HETATM 0 H5 A2G A 10 -108.787 -49.278 71.172 1.00 0.00 H new HETATM 0 H4 A2G A 10 -107.900 -47.514 69.686 1.00 0.00 H new HETATM 0 H3 A2G A 10 -108.818 -49.469 68.583 1.00 0.00 H new HETATM 0 H2 A2G A 10 -111.535 -48.091 68.714 1.00 0.00 H new HETATM 0 H15 A2G A 10 -107.218 -46.624 72.935 1.00 0.00 H new HETATM 0 H14 A2G A 10 -109.408 -46.452 72.164 1.00 0.00 H new