USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=8 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= -0.397 USER MOD Single : A 8 LYS NZ :NH3+ 156:sc= -0.0617 (180deg=-0.372) USER MOD Single : A 10 A2G O3 : rot 98:sc= 0.0553 USER MOD Single : A 10 A2G O4 : rot 87:sc= 0.0504 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0648 USER MOD Single : A 11 A2G O3 : rot 98:sc= 0.045 USER MOD Single : A 11 A2G O4 : rot 170:sc= 0.824 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0.337 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.360 -53.271 -17.962 1.00 0.00 C HETATM 2 O ACE A 1 0.704 -52.941 -17.438 1.00 0.00 O HETATM 3 CH3 ACE A 1 -1.679 -52.649 -17.515 1.00 0.00 C HETATM 0 H1 ACE A 1 -2.147 -52.142 -18.359 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.344 -53.431 -17.147 1.00 0.00 H new HETATM 0 H3 ACE A 1 -1.490 -51.929 -16.719 1.00 0.00 H new ATOM 7 N PRO A 2 -0.419 -54.158 -18.917 1.00 0.00 N ATOM 8 CA PRO A 2 0.785 -54.848 -19.456 1.00 0.00 C ATOM 9 C PRO A 2 1.941 -53.880 -19.696 1.00 0.00 C ATOM 10 O PRO A 2 1.785 -52.667 -19.557 1.00 0.00 O ATOM 11 CB PRO A 2 0.310 -55.470 -20.779 1.00 0.00 C ATOM 12 CG PRO A 2 -1.137 -55.105 -20.941 1.00 0.00 C ATOM 13 CD PRO A 2 -1.637 -54.602 -19.590 1.00 0.00 C ATOM 0 HA PRO A 2 1.170 -55.588 -18.755 1.00 0.00 H new ATOM 0 HB2 PRO A 2 0.899 -55.093 -21.615 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.435 -56.553 -20.763 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.255 -54.336 -21.704 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.716 -55.969 -21.267 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.351 -53.787 -19.705 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.140 -55.390 -19.030 1.00 0.00 H new ATOM 21 N THR A 3 3.097 -54.425 -20.057 1.00 0.00 N ATOM 22 CA THR A 3 4.272 -53.601 -20.314 1.00 0.00 C ATOM 23 C THR A 3 5.093 -54.179 -21.461 1.00 0.00 C ATOM 24 O THR A 3 4.617 -55.032 -22.209 1.00 0.00 O ATOM 25 CB THR A 3 5.138 -53.518 -19.054 1.00 0.00 C ATOM 26 OG1 THR A 3 5.367 -54.826 -18.579 1.00 0.00 O ATOM 27 CG2 THR A 3 4.406 -52.721 -17.973 1.00 0.00 C ATOM 0 H THR A 3 3.246 -55.427 -20.178 1.00 0.00 H new ATOM 0 HA THR A 3 3.937 -52.601 -20.591 1.00 0.00 H new ATOM 0 HB THR A 3 6.081 -53.025 -19.290 1.00 0.00 H new ATOM 0 HG21 THR A 3 5.027 -52.665 -17.079 1.00 0.00 H new ATOM 0 HG22 THR A 3 4.204 -51.714 -18.338 1.00 0.00 H new ATOM 0 HG23 THR A 3 3.465 -53.215 -17.731 1.00 0.00 H new ATOM 34 N THR A 4 6.329 -53.710 -21.593 1.00 0.00 N ATOM 35 CA THR A 4 7.207 -54.185 -22.657 1.00 0.00 C ATOM 36 C THR A 4 8.210 -55.197 -22.113 1.00 0.00 C ATOM 37 O THR A 4 8.055 -55.702 -21.002 1.00 0.00 O ATOM 38 CB THR A 4 7.957 -53.005 -23.281 1.00 0.00 C ATOM 39 OG1 THR A 4 7.935 -51.927 -22.373 1.00 0.00 O ATOM 40 CG2 THR A 4 7.262 -52.576 -24.575 1.00 0.00 C ATOM 0 H THR A 4 6.744 -53.007 -20.982 1.00 0.00 H new ATOM 0 HA THR A 4 6.595 -54.670 -23.418 1.00 0.00 H new ATOM 0 HB THR A 4 8.983 -53.298 -23.501 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.799 -51.736 -25.015 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.254 -53.410 -25.277 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.237 -52.276 -24.356 1.00 0.00 H new ATOM 47 N THR A 5 9.237 -55.488 -22.904 1.00 0.00 N ATOM 48 CA THR A 5 10.259 -56.444 -22.492 1.00 0.00 C ATOM 49 C THR A 5 11.297 -55.767 -21.601 1.00 0.00 C ATOM 50 O THR A 5 11.442 -54.545 -21.616 1.00 0.00 O ATOM 51 CB THR A 5 10.948 -57.037 -23.723 1.00 0.00 C ATOM 52 OG1 THR A 5 12.354 -57.026 -23.527 1.00 0.00 O ATOM 53 CG2 THR A 5 10.595 -56.204 -24.957 1.00 0.00 C ATOM 0 H THR A 5 9.384 -55.079 -23.827 1.00 0.00 H new ATOM 0 HA THR A 5 9.777 -57.242 -21.928 1.00 0.00 H new ATOM 0 HB THR A 5 10.610 -58.063 -23.871 1.00 0.00 H new ATOM 0 HG1 THR A 5 12.797 -57.407 -24.314 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.086 -56.626 -25.834 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.515 -56.214 -25.106 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.932 -55.178 -24.812 1.00 0.00 H new ATOM 61 N PRO A 6 12.014 -56.541 -20.835 1.00 0.00 N ATOM 62 CA PRO A 6 13.063 -56.024 -19.914 1.00 0.00 C ATOM 63 C PRO A 6 13.944 -54.974 -20.586 1.00 0.00 C ATOM 64 O PRO A 6 13.731 -54.620 -21.746 1.00 0.00 O ATOM 65 CB PRO A 6 13.887 -57.265 -19.536 1.00 0.00 C ATOM 66 CG PRO A 6 13.278 -58.433 -20.255 1.00 0.00 C ATOM 67 CD PRO A 6 11.904 -57.997 -20.759 1.00 0.00 C ATOM 0 HA PRO A 6 12.628 -55.526 -19.048 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.931 -57.137 -19.823 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.871 -57.425 -18.458 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.911 -58.743 -21.087 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.187 -59.289 -19.587 1.00 0.00 H new ATOM 0 HD2 PRO A 6 11.676 -58.434 -21.731 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.111 -58.304 -20.078 1.00 0.00 H new ATOM 75 N LEU A 7 14.933 -54.480 -19.848 1.00 0.00 N ATOM 76 CA LEU A 7 15.840 -53.471 -20.382 1.00 0.00 C ATOM 77 C LEU A 7 17.073 -53.334 -19.495 1.00 0.00 C ATOM 78 O LEU A 7 17.214 -54.043 -18.499 1.00 0.00 O ATOM 79 CB LEU A 7 15.125 -52.121 -20.476 1.00 0.00 C ATOM 80 CG LEU A 7 15.023 -51.500 -19.082 1.00 0.00 C ATOM 81 CD1 LEU A 7 14.178 -50.228 -19.151 1.00 0.00 C ATOM 82 CD2 LEU A 7 14.362 -52.498 -18.128 1.00 0.00 C ATOM 0 H LEU A 7 15.126 -54.759 -18.886 1.00 0.00 H new ATOM 0 HA LEU A 7 16.155 -53.785 -21.377 1.00 0.00 H new ATOM 0 HB2 LEU A 7 15.670 -51.454 -21.144 1.00 0.00 H new ATOM 0 HB3 LEU A 7 14.130 -52.253 -20.901 1.00 0.00 H new ATOM 0 HG LEU A 7 16.021 -51.254 -18.720 1.00 0.00 H new ATOM 0 HD11 LEU A 7 14.105 -49.785 -18.158 1.00 0.00 H new ATOM 0 HD12 LEU A 7 14.646 -49.517 -19.832 1.00 0.00 H new ATOM 0 HD13 LEU A 7 13.180 -50.474 -19.513 1.00 0.00 H new ATOM 0 HD21 LEU A 7 14.288 -52.057 -17.134 1.00 0.00 H new ATOM 0 HD22 LEU A 7 13.364 -52.742 -18.491 1.00 0.00 H new ATOM 0 HD23 LEU A 7 14.962 -53.406 -18.078 1.00 0.00 H new ATOM 94 N LYS A 8 17.964 -52.420 -19.863 1.00 0.00 N ATOM 95 CA LYS A 8 19.182 -52.200 -19.093 1.00 0.00 C ATOM 96 C LYS A 8 18.911 -51.263 -17.919 1.00 0.00 C ATOM 97 O LYS A 8 19.125 -51.634 -16.765 1.00 0.00 O ATOM 98 CB LYS A 8 20.266 -51.597 -19.989 1.00 0.00 C ATOM 99 CG LYS A 8 20.303 -52.350 -21.321 1.00 0.00 C ATOM 100 CD LYS A 8 20.540 -53.839 -21.061 1.00 0.00 C ATOM 101 CE LYS A 8 21.170 -54.479 -22.299 1.00 0.00 C ATOM 102 NZ LYS A 8 22.596 -54.058 -22.405 1.00 0.00 N ATOM 0 H LYS A 8 17.867 -51.823 -20.684 1.00 0.00 H new ATOM 0 HA LYS A 8 19.523 -53.160 -18.707 1.00 0.00 H new ATOM 0 HB2 LYS A 8 20.064 -50.540 -20.162 1.00 0.00 H new ATOM 0 HB3 LYS A 8 21.236 -51.659 -19.496 1.00 0.00 H new ATOM 0 HG2 LYS A 8 19.364 -52.209 -21.857 1.00 0.00 H new ATOM 0 HG3 LYS A 8 21.095 -51.950 -21.955 1.00 0.00 H new ATOM 0 HD2 LYS A 8 21.194 -53.969 -20.199 1.00 0.00 H new ATOM 0 HD3 LYS A 8 19.597 -54.332 -20.823 1.00 0.00 H new ATOM 0 HE2 LYS A 8 21.104 -55.565 -22.233 1.00 0.00 H new ATOM 0 HE3 LYS A 8 20.624 -54.180 -23.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 23.126 -54.762 -22.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 22.651 -53.134 -22.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 23.008 -53.984 -21.453 1.00 0.00 H new HETATM 116 N NH2 A 9 18.451 -50.063 -18.147 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 7.138 -54.420 -17.114 1.00 0.00 O HETATM 121 C1 A2G A 10 6.727 -55.068 -18.296 1.00 0.00 C HETATM 122 C2 A2G A 10 6.916 -56.575 -18.105 1.00 0.00 C HETATM 123 N2 A2G A 10 6.513 -57.287 -19.311 1.00 0.00 N HETATM 124 C3 A2G A 10 6.078 -57.040 -16.913 1.00 0.00 C HETATM 125 O3 A2G A 10 6.358 -58.406 -16.645 1.00 0.00 O HETATM 126 C4 A2G A 10 6.423 -56.199 -15.681 1.00 0.00 C HETATM 127 O4 A2G A 10 7.755 -56.479 -15.276 1.00 0.00 O HETATM 128 C5 A2G A 10 6.298 -54.711 -16.019 1.00 0.00 C HETATM 129 C6 A2G A 10 6.747 -53.871 -14.822 1.00 0.00 C HETATM 130 O6 A2G A 10 6.635 -54.642 -13.634 1.00 0.00 O HETATM 131 C7 A2G A 10 7.385 -58.014 -20.004 1.00 0.00 C HETATM 132 O7 A2G A 10 8.567 -58.131 -19.679 1.00 0.00 O HETATM 133 C8 A2G A 10 6.855 -58.669 -21.275 1.00 0.00 C HETATM 0 HO4 A2G A 10 8.374 -55.896 -15.763 1.00 0.00 H new HETATM 0 HO3 A2G A 10 7.013 -58.469 -15.919 1.00 0.00 H new HETATM 0 HN2 A2G A 10 5.546 -57.227 -19.629 1.00 0.00 H new HETATM 0 H8B A2G A 10 6.036 -59.342 -21.023 1.00 0.00 H new HETATM 0 H8A A2G A 10 6.495 -57.900 -21.958 1.00 0.00 H new HETATM 0 H8 A2G A 10 7.655 -59.234 -21.754 1.00 0.00 H new HETATM 0 H6 A2G A 10 6.135 -52.973 -14.744 1.00 0.00 H new HETATM 0 H5 A2G A 10 5.261 -54.480 -16.261 1.00 0.00 H new HETATM 0 H4 A2G A 10 5.734 -56.445 -14.873 1.00 0.00 H new HETATM 0 H3 A2G A 10 5.020 -56.921 -17.146 1.00 0.00 H new HETATM 0 H2 A2G A 10 7.968 -56.788 -17.913 1.00 0.00 H new HETATM 0 H15 A2G A 10 6.924 -54.105 -12.867 1.00 0.00 H new HETATM 0 H14 A2G A 10 7.777 -53.544 -14.960 1.00 0.00 H new HETATM 148 O A2G A 11 8.761 -50.156 -23.649 1.00 0.00 O HETATM 149 C1 A2G A 11 9.007 -51.032 -22.573 1.00 0.00 C HETATM 150 C2 A2G A 11 9.174 -50.194 -21.303 1.00 0.00 C HETATM 151 N2 A2G A 11 9.437 -51.061 -20.161 1.00 0.00 N HETATM 152 C3 A2G A 11 7.899 -49.383 -21.066 1.00 0.00 C HETATM 153 O3 A2G A 11 8.092 -48.507 -19.966 1.00 0.00 O HETATM 154 C4 A2G A 11 7.574 -48.565 -22.318 1.00 0.00 C HETATM 155 O4 A2G A 11 8.580 -47.582 -22.515 1.00 0.00 O HETATM 156 C5 A2G A 11 7.522 -49.492 -23.534 1.00 0.00 C HETATM 157 C6 A2G A 11 7.286 -48.669 -24.802 1.00 0.00 C HETATM 158 O6 A2G A 11 8.144 -47.538 -24.799 1.00 0.00 O HETATM 159 C7 A2G A 11 10.523 -50.900 -19.412 1.00 0.00 C HETATM 160 O7 A2G A 11 11.363 -50.026 -19.628 1.00 0.00 O HETATM 161 C8 A2G A 11 10.698 -51.883 -18.260 1.00 0.00 C HETATM 0 HO4 A2G A 11 8.463 -47.166 -23.395 1.00 0.00 H new HETATM 0 HO3 A2G A 11 8.318 -47.612 -20.296 1.00 0.00 H new HETATM 0 HN2 A2G A 11 8.776 -51.804 -19.933 1.00 0.00 H new HETATM 0 H8B A2G A 11 9.850 -51.802 -17.580 1.00 0.00 H new HETATM 0 H8A A2G A 11 10.752 -52.898 -18.653 1.00 0.00 H new HETATM 0 H8 A2G A 11 11.617 -51.653 -17.722 1.00 0.00 H new HETATM 0 H6 A2G A 11 6.245 -48.349 -24.852 1.00 0.00 H new HETATM 0 H5 A2G A 11 6.712 -50.211 -23.411 1.00 0.00 H new HETATM 0 H4 A2G A 11 6.608 -48.077 -22.192 1.00 0.00 H new HETATM 0 H3 A2G A 11 7.073 -50.061 -20.850 1.00 0.00 H new HETATM 0 H2 A2G A 11 10.019 -49.516 -21.423 1.00 0.00 H new HETATM 0 H15 A2G A 11 7.994 -47.011 -25.612 1.00 0.00 H new HETATM 0 H14 A2G A 11 7.475 -49.280 -25.685 1.00 0.00 H new