USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 87 hydrogens (0 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.0697 X(o=-0.07,f=0) USER MOD ----------------------------------------------------------------- ATOM 8 N LEU A 2 2.513 4.129 0.220 1.00 22.12 N ATOM 9 CA LEU A 2 3.434 5.233 -0.028 1.00 62.55 C ATOM 10 C LEU A 2 4.072 5.713 1.271 1.00 14.22 C ATOM 11 O LEU A 2 5.248 6.076 1.301 1.00 32.11 O ATOM 12 CB LEU A 2 2.702 6.390 -0.709 1.00 40.15 C ATOM 13 CG LEU A 2 3.383 6.981 -1.944 1.00 40.33 C ATOM 14 CD1 LEU A 2 4.717 7.608 -1.570 1.00 21.04 C ATOM 15 CD2 LEU A 2 3.574 5.913 -3.011 1.00 24.22 C ATOM 0 HA LEU A 2 4.224 4.873 -0.687 1.00 62.55 H new ATOM 0 HB2 LEU A 2 1.708 6.046 -0.996 1.00 40.15 H new ATOM 0 HB3 LEU A 2 2.565 7.187 0.022 1.00 40.15 H new ATOM 0 HG LEU A 2 2.740 7.761 -2.351 1.00 40.33 H new ATOM 0 HD11 LEU A 2 5.187 8.023 -2.462 1.00 21.04 H new ATOM 0 HD12 LEU A 2 4.554 8.403 -0.842 1.00 21.04 H new ATOM 0 HD13 LEU A 2 5.368 6.848 -1.138 1.00 21.04 H new ATOM 0 HD21 LEU A 2 4.060 6.352 -3.882 1.00 24.22 H new ATOM 0 HD22 LEU A 2 4.196 5.110 -2.615 1.00 24.22 H new ATOM 0 HD23 LEU A 2 2.603 5.511 -3.301 1.00 24.22 H new ATOM 27 N PHE A 3 3.288 5.712 2.345 1.00 60.55 N ATOM 28 CA PHE A 3 3.776 6.146 3.648 1.00 1.31 C ATOM 29 C PHE A 3 5.035 5.379 4.041 1.00 44.42 C ATOM 30 O PHE A 3 5.993 5.957 4.552 1.00 3.43 O ATOM 31 CB PHE A 3 2.694 5.952 4.712 1.00 21.53 C ATOM 32 CG PHE A 3 2.383 7.200 5.487 1.00 41.44 C ATOM 33 CD1 PHE A 3 1.509 8.147 4.978 1.00 52.24 C ATOM 34 CD2 PHE A 3 2.965 7.427 6.723 1.00 14.45 C ATOM 35 CE1 PHE A 3 1.222 9.298 5.688 1.00 74.43 C ATOM 36 CE2 PHE A 3 2.681 8.576 7.438 1.00 31.25 C ATOM 37 CZ PHE A 3 1.807 9.512 6.920 1.00 24.42 C ATOM 0 H PHE A 3 2.312 5.415 2.338 1.00 60.55 H new ATOM 0 HA PHE A 3 4.024 7.205 3.581 1.00 1.31 H new ATOM 0 HB2 PHE A 3 1.783 5.596 4.231 1.00 21.53 H new ATOM 0 HB3 PHE A 3 3.013 5.174 5.405 1.00 21.53 H new ATOM 0 HD1 PHE A 3 1.047 7.984 4.016 1.00 52.24 H new ATOM 0 HD2 PHE A 3 3.648 6.698 7.133 1.00 14.45 H new ATOM 0 HE1 PHE A 3 0.541 10.029 5.279 1.00 74.43 H new ATOM 0 HE2 PHE A 3 3.142 8.741 8.401 1.00 31.25 H new ATOM 0 HZ PHE A 3 1.582 10.409 7.478 1.00 24.42 H new ATOM 47 N GLY A 4 5.025 4.072 3.798 1.00 43.15 N ATOM 48 CA GLY A 4 6.171 3.246 4.132 1.00 12.42 C ATOM 49 C GLY A 4 7.398 3.598 3.314 1.00 34.12 C ATOM 50 O GLY A 4 8.514 3.613 3.832 1.00 45.31 O ATOM 0 H GLY A 4 4.244 3.570 3.376 1.00 43.15 H new ATOM 0 HA2 GLY A 4 6.400 3.359 5.192 1.00 12.42 H new ATOM 0 HA3 GLY A 4 5.919 2.198 3.970 1.00 12.42 H new ATOM 54 N VAL A 5 7.191 3.880 2.032 1.00 61.23 N ATOM 55 CA VAL A 5 8.289 4.232 1.140 1.00 45.11 C ATOM 56 C VAL A 5 8.988 5.505 1.604 1.00 15.43 C ATOM 57 O VAL A 5 10.150 5.744 1.276 1.00 44.32 O ATOM 58 CB VAL A 5 7.797 4.428 -0.306 1.00 64.24 C ATOM 59 CG1 VAL A 5 8.976 4.594 -1.254 1.00 32.23 C ATOM 60 CG2 VAL A 5 6.920 3.260 -0.733 1.00 2.41 C ATOM 0 H VAL A 5 6.273 3.872 1.588 1.00 61.23 H new ATOM 0 HA VAL A 5 8.996 3.403 1.166 1.00 45.11 H new ATOM 0 HB VAL A 5 7.198 5.337 -0.347 1.00 64.24 H new ATOM 0 HG11 VAL A 5 8.609 4.731 -2.271 1.00 32.23 H new ATOM 0 HG12 VAL A 5 9.561 5.465 -0.959 1.00 32.23 H new ATOM 0 HG13 VAL A 5 9.604 3.704 -1.212 1.00 32.23 H new ATOM 0 HG21 VAL A 5 6.581 3.415 -1.757 1.00 2.41 H new ATOM 0 HG22 VAL A 5 7.493 2.335 -0.677 1.00 2.41 H new ATOM 0 HG23 VAL A 5 6.056 3.193 -0.071 1.00 2.41 H new ATOM 70 N LEU A 6 8.271 6.320 2.371 1.00 41.33 N ATOM 71 CA LEU A 6 8.822 7.571 2.882 1.00 33.30 C ATOM 72 C LEU A 6 9.461 7.364 4.251 1.00 2.44 C ATOM 73 O LEU A 6 10.516 7.926 4.546 1.00 61.44 O ATOM 74 CB LEU A 6 7.726 8.634 2.973 1.00 34.13 C ATOM 75 CG LEU A 6 7.846 9.624 4.132 1.00 41.41 C ATOM 76 CD1 LEU A 6 9.137 10.421 4.021 1.00 30.33 C ATOM 77 CD2 LEU A 6 6.643 10.556 4.164 1.00 5.22 C ATOM 0 H LEU A 6 7.308 6.137 2.652 1.00 41.33 H new ATOM 0 HA LEU A 6 9.592 7.911 2.189 1.00 33.30 H new ATOM 0 HB2 LEU A 6 7.716 9.197 2.040 1.00 34.13 H new ATOM 0 HB3 LEU A 6 6.763 8.129 3.051 1.00 34.13 H new ATOM 0 HG LEU A 6 7.869 9.061 5.065 1.00 41.41 H new ATOM 0 HD11 LEU A 6 9.206 11.121 4.854 1.00 30.33 H new ATOM 0 HD12 LEU A 6 9.988 9.741 4.048 1.00 30.33 H new ATOM 0 HD13 LEU A 6 9.144 10.974 3.082 1.00 30.33 H new ATOM 0 HD21 LEU A 6 6.745 11.254 4.995 1.00 5.22 H new ATOM 0 HD22 LEU A 6 6.588 11.112 3.228 1.00 5.22 H new ATOM 0 HD23 LEU A 6 5.732 9.971 4.292 1.00 5.22 H new ATOM 89 N ALA A 7 8.816 6.554 5.084 1.00 60.00 N ATOM 90 CA ALA A 7 9.324 6.270 6.420 1.00 11.14 C ATOM 91 C ALA A 7 10.541 5.353 6.362 1.00 50.21 C ATOM 92 O ALA A 7 11.374 5.350 7.269 1.00 54.51 O ATOM 93 CB ALA A 7 8.232 5.647 7.278 1.00 5.55 C ATOM 0 H ALA A 7 7.940 6.083 4.857 1.00 60.00 H new ATOM 0 HA ALA A 7 9.634 7.212 6.872 1.00 11.14 H new ATOM 0 HB1 ALA A 7 8.625 5.440 8.273 1.00 5.55 H new ATOM 0 HB2 ALA A 7 7.392 6.337 7.356 1.00 5.55 H new ATOM 0 HB3 ALA A 7 7.896 4.717 6.820 1.00 5.55 H new ATOM 99 N LYS A 8 10.638 4.575 5.290 1.00 64.25 N ATOM 100 CA LYS A 8 11.754 3.653 5.111 1.00 20.04 C ATOM 101 C LYS A 8 13.085 4.397 5.147 1.00 63.24 C ATOM 102 O LYS A 8 14.117 3.828 5.504 1.00 34.54 O ATOM 103 CB LYS A 8 11.613 2.900 3.787 1.00 65.32 C ATOM 104 CG LYS A 8 11.528 1.392 3.951 1.00 42.05 C ATOM 105 CD LYS A 8 11.872 0.670 2.658 1.00 10.42 C ATOM 106 CE LYS A 8 11.638 -0.828 2.777 1.00 10.32 C ATOM 107 NZ LYS A 8 11.365 -1.453 1.454 1.00 61.33 N ATOM 0 H LYS A 8 9.957 4.564 4.531 1.00 64.25 H new ATOM 0 HA LYS A 8 11.736 2.936 5.932 1.00 20.04 H new ATOM 0 HB2 LYS A 8 10.719 3.252 3.272 1.00 65.32 H new ATOM 0 HB3 LYS A 8 12.464 3.140 3.150 1.00 65.32 H new ATOM 0 HG2 LYS A 8 12.209 1.072 4.740 1.00 42.05 H new ATOM 0 HG3 LYS A 8 10.522 1.116 4.267 1.00 42.05 H new ATOM 0 HD2 LYS A 8 11.267 1.070 1.844 1.00 10.42 H new ATOM 0 HD3 LYS A 8 12.915 0.857 2.402 1.00 10.42 H new ATOM 0 HE2 LYS A 8 12.513 -1.298 3.227 1.00 10.32 H new ATOM 0 HE3 LYS A 8 10.798 -1.012 3.446 1.00 10.32 H new ATOM 0 HZ1 LYS A 8 11.211 -2.474 1.578 1.00 61.33 H new ATOM 0 HZ2 LYS A 8 10.516 -1.023 1.035 1.00 61.33 H new ATOM 0 HZ3 LYS A 8 12.177 -1.299 0.823 1.00 61.33 H new ATOM 121 N VAL A 9 13.055 5.673 4.774 1.00 23.54 N ATOM 122 CA VAL A 9 14.259 6.495 4.766 1.00 62.10 C ATOM 123 C VAL A 9 14.677 6.872 6.183 1.00 53.52 C ATOM 124 O VAL A 9 15.860 6.845 6.520 1.00 32.54 O ATOM 125 CB VAL A 9 14.055 7.781 3.943 1.00 71.31 C ATOM 126 CG1 VAL A 9 15.370 8.528 3.784 1.00 64.44 C ATOM 127 CG2 VAL A 9 13.450 7.454 2.586 1.00 63.41 C ATOM 0 H VAL A 9 12.210 6.159 4.474 1.00 23.54 H new ATOM 0 HA VAL A 9 15.046 5.899 4.305 1.00 62.10 H new ATOM 0 HB VAL A 9 13.360 8.428 4.479 1.00 71.31 H new ATOM 0 HG11 VAL A 9 15.206 9.434 3.200 1.00 64.44 H new ATOM 0 HG12 VAL A 9 15.758 8.796 4.767 1.00 64.44 H new ATOM 0 HG13 VAL A 9 16.091 7.891 3.271 1.00 64.44 H new ATOM 0 HG21 VAL A 9 13.313 8.374 2.018 1.00 63.41 H new ATOM 0 HG22 VAL A 9 14.118 6.787 2.041 1.00 63.41 H new ATOM 0 HG23 VAL A 9 12.485 6.966 2.726 1.00 63.41 H new ATOM 137 N ALA A 10 13.697 7.225 7.008 1.00 12.14 N ATOM 138 CA ALA A 10 13.962 7.606 8.390 1.00 30.12 C ATOM 139 C ALA A 10 14.652 6.477 9.148 1.00 33.32 C ATOM 140 O ALA A 10 15.363 6.715 10.124 1.00 54.11 O ATOM 141 CB ALA A 10 12.668 7.999 9.087 1.00 33.51 C ATOM 0 H ALA A 10 12.712 7.255 6.743 1.00 12.14 H new ATOM 0 HA ALA A 10 14.632 8.465 8.382 1.00 30.12 H new ATOM 0 HB1 ALA A 10 12.881 8.281 10.118 1.00 33.51 H new ATOM 0 HB2 ALA A 10 12.216 8.843 8.566 1.00 33.51 H new ATOM 0 HB3 ALA A 10 11.978 7.155 9.077 1.00 33.51 H new ATOM 147 N ALA A 11 14.436 5.247 8.693 1.00 21.21 N ATOM 148 CA ALA A 11 15.038 4.081 9.328 1.00 63.01 C ATOM 149 C ALA A 11 16.269 3.612 8.560 1.00 61.05 C ATOM 150 O ALA A 11 17.164 2.982 9.125 1.00 54.02 O ATOM 151 CB ALA A 11 14.021 2.955 9.437 1.00 71.12 C ATOM 0 H ALA A 11 13.849 5.032 7.887 1.00 21.21 H new ATOM 0 HA ALA A 11 15.355 4.368 10.331 1.00 63.01 H new ATOM 0 HB1 ALA A 11 14.485 2.091 9.913 1.00 71.12 H new ATOM 0 HB2 ALA A 11 13.173 3.287 10.035 1.00 71.12 H new ATOM 0 HB3 ALA A 11 13.676 2.679 8.441 1.00 71.12 H new ATOM 157 N HIS A 12 16.308 3.922 7.268 1.00 44.25 N ATOM 158 CA HIS A 12 17.430 3.532 6.421 1.00 24.13 C ATOM 159 C HIS A 12 18.027 4.746 5.716 1.00 40.11 C ATOM 160 O HIS A 12 17.668 4.989 4.580 1.00 23.21 O ATOM 161 CB HIS A 12 16.982 2.497 5.389 1.00 41.01 C ATOM 162 CG HIS A 12 18.117 1.752 4.756 1.00 32.33 C ATOM 163 ND1 HIS A 12 17.935 0.774 3.800 1.00 4.54 N ATOM 164 CD2 HIS A 12 19.454 1.846 4.946 1.00 14.43 C ATOM 165 CE1 HIS A 12 19.111 0.299 3.431 1.00 4.13 C ATOM 166 NE2 HIS A 12 20.049 0.933 4.111 1.00 3.35 N ATOM 0 H HIS A 12 15.576 4.442 6.785 1.00 44.25 H new ATOM 0 HA HIS A 12 18.197 3.091 7.057 1.00 24.13 H new ATOM 0 HB2 HIS A 12 16.313 1.783 5.869 1.00 41.01 H new ATOM 0 HB3 HIS A 12 16.408 2.998 4.610 1.00 41.01 H new ATOM 0 HD2 HIS A 12 19.959 2.515 5.628 1.00 14.43 H new ATOM 0 HE1 HIS A 12 19.277 -0.476 2.698 1.00 4.13 H new ATOM 0 HE2 HIS A 12 21.053 0.771 4.029 1.00 3.35 H new