USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 90 hydrogens (33 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 5 THR OG1 : rot 180:sc= 0.102 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 85:sc= 0.0523 USER MOD Single : A 10 A2G O4 : rot 83:sc= 0.068 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0446 USER MOD Single : A 11 A2G O3 : rot 86:sc= 0.0445 USER MOD Single : A 11 A2G O4 : rot 141:sc= 0.647 USER MOD Single : A 11 A2G O6 : rot 35:sc= 0.985 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 0.191 -55.212 -18.802 1.00 0.00 C HETATM 2 O ACE A 1 1.399 -55.401 -18.946 1.00 0.00 O HETATM 3 CH3 ACE A 1 -0.595 -55.950 -17.723 1.00 0.00 C HETATM 0 H1 ACE A 1 -1.040 -55.228 -17.039 1.00 0.00 H new HETATM 0 H2 ACE A 1 -1.383 -56.543 -18.188 1.00 0.00 H new HETATM 0 H3 ACE A 1 0.076 -56.608 -17.170 1.00 0.00 H new ATOM 7 N PRO A 2 -0.475 -54.381 -19.557 1.00 0.00 N ATOM 8 CA PRO A 2 0.158 -53.592 -20.650 1.00 0.00 C ATOM 9 C PRO A 2 1.483 -52.970 -20.215 1.00 0.00 C ATOM 10 O PRO A 2 1.517 -51.848 -19.711 1.00 0.00 O ATOM 11 CB PRO A 2 -0.873 -52.501 -20.981 1.00 0.00 C ATOM 12 CG PRO A 2 -2.044 -52.710 -20.065 1.00 0.00 C ATOM 13 CD PRO A 2 -1.905 -54.102 -19.452 1.00 0.00 C ATOM 0 HA PRO A 2 0.401 -54.219 -21.508 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -0.444 -51.509 -20.838 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -1.183 -52.567 -22.024 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -2.062 -51.948 -19.286 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -2.981 -52.625 -20.615 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.242 -54.119 -18.416 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.498 -54.839 -19.993 1.00 0.00 H new ATOM 21 N THR A 3 2.572 -53.708 -20.411 1.00 0.00 N ATOM 22 CA THR A 3 3.895 -53.218 -20.036 1.00 0.00 C ATOM 23 C THR A 3 4.944 -53.683 -21.041 1.00 0.00 C ATOM 24 O THR A 3 4.610 -54.151 -22.129 1.00 0.00 O ATOM 25 CB THR A 3 4.265 -53.723 -18.641 1.00 0.00 C ATOM 26 OG1 THR A 3 4.190 -55.133 -18.633 1.00 0.00 O ATOM 27 CG2 THR A 3 3.276 -53.169 -17.613 1.00 0.00 C ATOM 0 H THR A 3 2.566 -54.641 -20.824 1.00 0.00 H new ATOM 0 HA THR A 3 3.869 -52.128 -20.032 1.00 0.00 H new ATOM 0 HB THR A 3 5.274 -53.395 -18.389 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.543 -53.531 -16.620 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.312 -52.080 -17.624 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.268 -53.501 -17.862 1.00 0.00 H new ATOM 34 N THR A 4 6.213 -53.551 -20.670 1.00 0.00 N ATOM 35 CA THR A 4 7.305 -53.962 -21.547 1.00 0.00 C ATOM 36 C THR A 4 8.376 -54.705 -20.756 1.00 0.00 C ATOM 37 O THR A 4 8.398 -54.658 -19.526 1.00 0.00 O ATOM 38 CB THR A 4 7.924 -52.735 -22.223 1.00 0.00 C ATOM 39 OG1 THR A 4 8.334 -51.829 -21.224 1.00 0.00 O ATOM 40 CG2 THR A 4 6.886 -52.053 -23.113 1.00 0.00 C ATOM 0 H THR A 4 6.510 -53.165 -19.774 1.00 0.00 H new ATOM 0 HA THR A 4 6.903 -54.630 -22.308 1.00 0.00 H new ATOM 0 HB THR A 4 8.774 -53.044 -22.832 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.333 -51.181 -23.591 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.547 -52.752 -23.878 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.037 -51.739 -22.506 1.00 0.00 H new ATOM 47 N THR A 5 9.263 -55.390 -21.469 1.00 0.00 N ATOM 48 CA THR A 5 10.331 -56.143 -20.822 1.00 0.00 C ATOM 49 C THR A 5 11.497 -55.224 -20.470 1.00 0.00 C ATOM 50 O THR A 5 11.579 -54.094 -20.950 1.00 0.00 O ATOM 51 CB THR A 5 10.821 -57.258 -21.750 1.00 0.00 C ATOM 52 OG1 THR A 5 10.356 -57.012 -23.070 1.00 0.00 O ATOM 53 CG2 THR A 5 10.284 -58.604 -21.260 1.00 0.00 C ATOM 0 H THR A 5 9.264 -55.440 -22.488 1.00 0.00 H new ATOM 0 HA THR A 5 9.937 -56.580 -19.905 1.00 0.00 H new ATOM 0 HB THR A 5 11.911 -57.281 -21.747 1.00 0.00 H new ATOM 0 HG1 THR A 5 10.670 -57.724 -23.666 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.633 -59.397 -21.921 1.00 0.00 H new ATOM 0 HG22 THR A 5 10.642 -58.792 -20.248 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.194 -58.583 -21.262 1.00 0.00 H new ATOM 61 N PRO A 6 12.392 -55.692 -19.643 1.00 0.00 N ATOM 62 CA PRO A 6 13.585 -54.914 -19.214 1.00 0.00 C ATOM 63 C PRO A 6 14.649 -54.851 -20.306 1.00 0.00 C ATOM 64 O PRO A 6 15.097 -55.880 -20.811 1.00 0.00 O ATOM 65 CB PRO A 6 14.112 -55.668 -17.982 1.00 0.00 C ATOM 66 CG PRO A 6 13.199 -56.838 -17.759 1.00 0.00 C ATOM 67 CD PRO A 6 12.364 -57.016 -19.025 1.00 0.00 C ATOM 0 HA PRO A 6 13.331 -53.876 -18.998 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.136 -56.004 -18.144 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.125 -55.017 -17.108 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.775 -57.739 -17.550 1.00 0.00 H new ATOM 0 HG3 PRO A 6 12.556 -56.663 -16.897 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.789 -57.775 -19.682 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.346 -57.329 -18.793 1.00 0.00 H new ATOM 75 N LEU A 7 15.049 -53.635 -20.666 1.00 0.00 N ATOM 76 CA LEU A 7 16.061 -53.449 -21.700 1.00 0.00 C ATOM 77 C LEU A 7 16.587 -52.018 -21.683 1.00 0.00 C ATOM 78 O LEU A 7 15.921 -51.096 -22.151 1.00 0.00 O ATOM 79 CB LEU A 7 15.466 -53.760 -23.075 1.00 0.00 C ATOM 80 CG LEU A 7 16.568 -54.274 -24.003 1.00 0.00 C ATOM 81 CD1 LEU A 7 17.718 -53.267 -24.036 1.00 0.00 C ATOM 82 CD2 LEU A 7 17.083 -55.619 -23.486 1.00 0.00 C ATOM 0 H LEU A 7 14.691 -52.770 -20.261 1.00 0.00 H new ATOM 0 HA LEU A 7 16.888 -54.130 -21.500 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.677 -54.506 -22.981 1.00 0.00 H new ATOM 0 HB3 LEU A 7 15.009 -52.865 -23.496 1.00 0.00 H new ATOM 0 HG LEU A 7 16.167 -54.400 -25.009 1.00 0.00 H new ATOM 0 HD11 LEU A 7 18.503 -53.633 -24.697 1.00 0.00 H new ATOM 0 HD12 LEU A 7 17.352 -52.308 -24.404 1.00 0.00 H new ATOM 0 HD13 LEU A 7 18.120 -53.141 -23.031 1.00 0.00 H new ATOM 0 HD21 LEU A 7 17.868 -55.986 -24.147 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.484 -55.493 -22.480 1.00 0.00 H new ATOM 0 HD23 LEU A 7 16.264 -56.337 -23.462 1.00 0.00 H new ATOM 94 N LYS A 8 17.787 -51.841 -21.140 1.00 0.00 N ATOM 95 CA LYS A 8 18.394 -50.516 -21.067 1.00 0.00 C ATOM 96 C LYS A 8 19.090 -50.173 -22.381 1.00 0.00 C ATOM 97 O LYS A 8 19.252 -51.037 -23.243 1.00 0.00 O ATOM 98 CB LYS A 8 19.407 -50.467 -19.922 1.00 0.00 C ATOM 99 CG LYS A 8 20.448 -51.571 -20.114 1.00 0.00 C ATOM 100 CD LYS A 8 21.462 -51.523 -18.970 1.00 0.00 C ATOM 101 CE LYS A 8 22.851 -51.209 -19.529 1.00 0.00 C ATOM 102 NZ LYS A 8 23.845 -51.203 -18.419 1.00 0.00 N ATOM 0 H LYS A 8 18.355 -52.591 -20.747 1.00 0.00 H new ATOM 0 HA LYS A 8 17.606 -49.785 -20.885 1.00 0.00 H new ATOM 0 HB2 LYS A 8 19.895 -49.493 -19.896 1.00 0.00 H new ATOM 0 HB3 LYS A 8 18.898 -50.594 -18.966 1.00 0.00 H new ATOM 0 HG2 LYS A 8 19.960 -52.545 -20.140 1.00 0.00 H new ATOM 0 HG3 LYS A 8 20.956 -51.444 -21.070 1.00 0.00 H new ATOM 0 HD2 LYS A 8 21.171 -50.764 -18.244 1.00 0.00 H new ATOM 0 HD3 LYS A 8 21.478 -52.478 -18.444 1.00 0.00 H new ATOM 0 HE2 LYS A 8 23.130 -51.951 -20.277 1.00 0.00 H new ATOM 0 HE3 LYS A 8 22.843 -50.240 -20.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 24.789 -50.990 -18.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 23.581 -50.479 -17.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 23.859 -52.137 -17.961 1.00 0.00 H new HETATM 116 N NH2 A 9 19.516 -48.956 -22.584 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 5.878 -55.552 -17.062 1.00 0.00 O HETATM 121 C1 A2G A 10 5.443 -55.744 -18.390 1.00 0.00 C HETATM 122 C2 A2G A 10 5.299 -57.249 -18.629 1.00 0.00 C HETATM 123 N2 A2G A 10 4.860 -57.498 -19.997 1.00 0.00 N HETATM 124 C3 A2G A 10 4.282 -57.817 -17.636 1.00 0.00 C HETATM 125 O3 A2G A 10 4.233 -59.230 -17.765 1.00 0.00 O HETATM 126 C4 A2G A 10 4.699 -57.449 -16.211 1.00 0.00 C HETATM 127 O4 A2G A 10 5.909 -58.115 -15.884 1.00 0.00 O HETATM 128 C5 A2G A 10 4.906 -55.936 -16.115 1.00 0.00 C HETATM 129 C6 A2G A 10 5.407 -55.571 -14.716 1.00 0.00 C HETATM 130 O6 A2G A 10 4.927 -56.525 -13.779 1.00 0.00 O HETATM 131 C7 A2G A 10 5.604 -58.208 -20.838 1.00 0.00 C HETATM 132 O7 A2G A 10 6.691 -58.694 -20.525 1.00 0.00 O HETATM 133 C8 A2G A 10 5.075 -58.333 -22.262 1.00 0.00 C HETATM 0 HO4 A2G A 10 6.669 -57.603 -16.232 1.00 0.00 H new HETATM 0 HO3 A2G A 10 4.947 -59.633 -17.227 1.00 0.00 H new HETATM 0 HN2 A2G A 10 3.967 -57.121 -20.314 1.00 0.00 H new HETATM 0 H8B A2G A 10 4.097 -58.814 -22.246 1.00 0.00 H new HETATM 0 H8A A2G A 10 4.984 -57.341 -22.705 1.00 0.00 H new HETATM 0 H8 A2G A 10 5.765 -58.933 -22.855 1.00 0.00 H new HETATM 0 H6 A2G A 10 5.064 -54.573 -14.444 1.00 0.00 H new HETATM 0 H5 A2G A 10 3.963 -55.425 -16.308 1.00 0.00 H new HETATM 0 H4 A2G A 10 3.918 -57.754 -15.514 1.00 0.00 H new HETATM 0 H3 A2G A 10 3.298 -57.399 -17.845 1.00 0.00 H new HETATM 0 H2 A2G A 10 6.262 -57.737 -18.482 1.00 0.00 H new HETATM 0 H15 A2G A 10 5.249 -56.294 -12.883 1.00 0.00 H new HETATM 0 H14 A2G A 10 6.497 -55.548 -14.702 1.00 0.00 H new HETATM 148 O A2G A 11 9.780 -50.490 -22.476 1.00 0.00 O HETATM 149 C1 A2G A 11 9.665 -51.395 -21.400 1.00 0.00 C HETATM 150 C2 A2G A 11 10.107 -50.679 -20.123 1.00 0.00 C HETATM 151 N2 A2G A 11 10.011 -51.583 -18.982 1.00 0.00 N HETATM 152 C3 A2G A 11 9.218 -49.455 -19.901 1.00 0.00 C HETATM 153 O3 A2G A 11 9.703 -48.716 -18.792 1.00 0.00 O HETATM 154 C4 A2G A 11 9.242 -48.574 -21.152 1.00 0.00 C HETATM 155 O4 A2G A 11 10.544 -48.033 -21.324 1.00 0.00 O HETATM 156 C5 A2G A 11 8.873 -49.416 -22.375 1.00 0.00 C HETATM 157 C6 A2G A 11 8.981 -48.562 -23.640 1.00 0.00 C HETATM 158 O6 A2G A 11 10.344 -48.453 -24.023 1.00 0.00 O HETATM 159 C7 A2G A 11 11.085 -51.907 -18.268 1.00 0.00 C HETATM 160 O7 A2G A 11 12.210 -51.473 -18.517 1.00 0.00 O HETATM 161 C8 A2G A 11 10.851 -52.838 -17.085 1.00 0.00 C HETATM 0 HO4 A2G A 11 10.776 -48.035 -22.276 1.00 0.00 H new HETATM 0 HO3 A2G A 11 10.397 -48.093 -19.093 1.00 0.00 H new HETATM 0 HN2 A2G A 11 9.104 -51.974 -18.727 1.00 0.00 H new HETATM 0 H8B A2G A 11 10.156 -52.372 -16.387 1.00 0.00 H new HETATM 0 H8A A2G A 11 10.432 -53.779 -17.440 1.00 0.00 H new HETATM 0 H8 A2G A 11 11.798 -53.030 -16.580 1.00 0.00 H new HETATM 0 H6 A2G A 11 8.563 -47.572 -23.460 1.00 0.00 H new HETATM 0 H5 A2G A 11 7.853 -49.786 -22.269 1.00 0.00 H new HETATM 0 H4 A2G A 11 8.523 -47.762 -21.040 1.00 0.00 H new HETATM 0 H3 A2G A 11 8.196 -49.778 -19.704 1.00 0.00 H new HETATM 0 H2 A2G A 11 11.144 -50.361 -20.225 1.00 0.00 H new HETATM 0 H15 A2G A 11 10.809 -49.291 -23.819 1.00 0.00 H new HETATM 0 H14 A2G A 11 8.401 -49.012 -24.446 1.00 0.00 H new