USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 136 hydrogens (2 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 1 ALA N :NH3+ 136:sc= -0.219 (180deg=-0.381) USER MOD Single : A 4 LYS NZ :NH3+ -127:sc= 0.94 (180deg=-0.292) USER MOD Single : A 5 THR OG1 : rot 180:sc= -3.38! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.613 2.423 5.090 1.00 0.00 N ATOM 2 CA ALA A 1 -1.092 2.491 3.688 1.00 0.00 C ATOM 3 C ALA A 1 -2.237 2.729 2.696 1.00 0.00 C ATOM 4 O ALA A 1 -3.303 2.159 2.852 1.00 0.00 O ATOM 5 CB ALA A 1 -0.455 1.122 3.446 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.163 1.630 5.590 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.396 3.312 5.585 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.643 2.280 5.071 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.385 3.310 3.551 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -0.046 1.085 2.436 1.00 0.00 H new ATOM 0 HB2 ALA A 1 0.345 0.960 4.168 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -1.210 0.344 3.560 1.00 0.00 H new ATOM 13 N LEU A 2 -2.054 3.558 1.669 1.00 0.00 N ATOM 14 CA LEU A 2 -3.188 3.772 0.717 1.00 0.00 C ATOM 15 C LEU A 2 -2.805 4.233 -0.673 1.00 0.00 C ATOM 16 O LEU A 2 -3.674 4.384 -1.510 1.00 0.00 O ATOM 17 CB LEU A 2 -4.147 4.803 1.331 1.00 0.00 C ATOM 18 CG LEU A 2 -3.590 5.601 2.545 1.00 0.00 C ATOM 19 CD1 LEU A 2 -3.712 4.786 3.830 1.00 0.00 C ATOM 20 CD2 LEU A 2 -2.127 6.024 2.331 1.00 0.00 C ATOM 0 H LEU A 2 -1.197 4.072 1.465 1.00 0.00 H new ATOM 0 HA LEU A 2 -3.643 2.791 0.578 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -4.435 5.512 0.555 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.055 4.287 1.644 1.00 0.00 H new ATOM 0 HG LEU A 2 -4.192 6.505 2.636 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.317 5.363 4.666 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.761 4.552 4.014 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -3.146 3.860 3.729 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -1.777 6.578 3.202 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -1.508 5.137 2.193 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -2.057 6.657 1.446 1.00 0.00 H new ATOM 32 N TRP A 3 -1.564 4.421 -0.952 1.00 0.00 N ATOM 33 CA TRP A 3 -1.174 4.856 -2.326 1.00 0.00 C ATOM 34 C TRP A 3 0.336 5.099 -2.398 1.00 0.00 C ATOM 35 O TRP A 3 0.940 4.989 -3.448 1.00 0.00 O ATOM 36 CB TRP A 3 -1.971 6.129 -2.571 1.00 0.00 C ATOM 37 CG TRP A 3 -1.534 7.175 -1.598 1.00 0.00 C ATOM 38 CD1 TRP A 3 -0.329 7.789 -1.591 1.00 0.00 C ATOM 39 CD2 TRP A 3 -2.274 7.717 -0.476 1.00 0.00 C ATOM 40 NE1 TRP A 3 -0.267 8.635 -0.504 1.00 0.00 N ATOM 41 CE2 TRP A 3 -1.447 8.630 0.207 1.00 0.00 C ATOM 42 CE3 TRP A 3 -3.569 7.494 0.016 1.00 0.00 C ATOM 43 CZ2 TRP A 3 -1.882 9.295 1.345 1.00 0.00 C ATOM 44 CZ3 TRP A 3 -4.019 8.172 1.159 1.00 0.00 C ATOM 45 CH2 TRP A 3 -3.174 9.066 1.827 1.00 0.00 C ATOM 0 H TRP A 3 -0.792 4.296 -0.297 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.389 4.105 -3.086 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.817 6.478 -3.592 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -3.037 5.933 -2.458 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.456 7.641 -2.318 1.00 0.00 H new ATOM 0 HE1 TRP A 3 0.550 9.194 -0.257 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -4.223 6.797 -0.488 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.226 9.985 1.855 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -5.021 8.003 1.525 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -3.520 9.578 2.713 1.00 0.00 H new ATOM 56 N LYS A 4 0.943 5.379 -1.274 1.00 0.00 N ATOM 57 CA LYS A 4 2.428 5.552 -1.226 1.00 0.00 C ATOM 58 C LYS A 4 3.010 4.366 -0.420 1.00 0.00 C ATOM 59 O LYS A 4 4.200 4.271 -0.182 1.00 0.00 O ATOM 60 CB LYS A 4 2.664 6.904 -0.522 1.00 0.00 C ATOM 61 CG LYS A 4 3.020 6.706 0.960 1.00 0.00 C ATOM 62 CD LYS A 4 2.333 7.783 1.801 1.00 0.00 C ATOM 63 CE LYS A 4 0.969 7.272 2.279 1.00 0.00 C ATOM 64 NZ LYS A 4 0.494 8.288 3.262 1.00 0.00 N ATOM 0 H LYS A 4 0.470 5.497 -0.378 1.00 0.00 H new ATOM 0 HA LYS A 4 2.908 5.558 -2.205 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.469 7.442 -1.023 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.769 7.521 -0.604 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.705 5.716 1.291 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.100 6.759 1.095 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.956 8.042 2.657 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.206 8.692 1.213 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.272 7.173 1.447 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.057 6.288 2.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.241 7.817 4.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.250 8.980 3.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.341 8.777 2.880 1.00 0.00 H new ATOM 78 N THR A 5 2.133 3.484 0.019 1.00 0.00 N ATOM 79 CA THR A 5 2.518 2.299 0.848 1.00 0.00 C ATOM 80 C THR A 5 1.481 1.177 0.646 1.00 0.00 C ATOM 81 O THR A 5 1.818 0.013 0.622 1.00 0.00 O ATOM 82 CB THR A 5 2.481 2.858 2.278 1.00 0.00 C ATOM 83 OG1 THR A 5 2.383 1.800 3.214 1.00 0.00 O ATOM 84 CG2 THR A 5 1.278 3.807 2.437 1.00 0.00 C ATOM 0 H THR A 5 1.133 3.545 -0.173 1.00 0.00 H new ATOM 0 HA THR A 5 3.486 1.865 0.598 1.00 0.00 H new ATOM 0 HB THR A 5 3.402 3.410 2.464 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.362 2.168 4.122 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.257 4.200 3.453 1.00 0.00 H new ATOM 0 HG22 THR A 5 1.369 4.632 1.730 1.00 0.00 H new ATOM 0 HG23 THR A 5 0.355 3.261 2.240 1.00 0.00 H new ATOM 92 N LEU A 6 0.226 1.535 0.475 1.00 0.00 N ATOM 93 CA LEU A 6 -0.856 0.526 0.235 1.00 0.00 C ATOM 94 C LEU A 6 -0.561 -0.266 -1.028 1.00 0.00 C ATOM 95 O LEU A 6 -1.014 -1.362 -1.183 1.00 0.00 O ATOM 96 CB LEU A 6 -2.095 1.381 0.039 1.00 0.00 C ATOM 97 CG LEU A 6 -3.085 0.769 -0.957 1.00 0.00 C ATOM 98 CD1 LEU A 6 -4.496 0.942 -0.408 1.00 0.00 C ATOM 99 CD2 LEU A 6 -2.985 1.504 -2.295 1.00 0.00 C ATOM 0 H LEU A 6 -0.097 2.502 0.492 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.957 -0.197 1.044 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.591 1.520 1.000 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.798 2.369 -0.312 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.857 -0.287 -1.101 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.213 0.511 -1.106 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.577 0.436 0.554 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.708 2.003 -0.278 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.690 1.068 -3.003 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.222 2.558 -2.150 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.972 1.410 -2.687 1.00 0.00 H new ATOM 111 N LEU A 7 0.214 0.292 -1.908 1.00 0.00 N ATOM 112 CA LEU A 7 0.591 -0.415 -3.174 1.00 0.00 C ATOM 113 C LEU A 7 1.547 -1.516 -2.764 1.00 0.00 C ATOM 114 O LEU A 7 1.498 -2.634 -3.243 1.00 0.00 O ATOM 115 CB LEU A 7 1.308 0.593 -4.111 1.00 0.00 C ATOM 116 CG LEU A 7 0.871 2.052 -3.863 1.00 0.00 C ATOM 117 CD1 LEU A 7 -0.635 2.123 -3.576 1.00 0.00 C ATOM 118 CD2 LEU A 7 1.653 2.620 -2.669 1.00 0.00 C ATOM 0 H LEU A 7 0.613 1.225 -1.809 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.273 -0.820 -3.700 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.386 0.512 -3.969 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.103 0.328 -5.148 1.00 0.00 H new ATOM 0 HG LEU A 7 1.081 2.640 -4.756 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.924 3.160 -3.404 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.187 1.729 -4.430 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.865 1.530 -2.691 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.347 3.651 -2.491 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.447 2.022 -1.781 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.721 2.591 -2.886 1.00 0.00 H new ATOM 130 N LYS A 8 2.382 -1.207 -1.817 1.00 0.00 N ATOM 131 CA LYS A 8 3.292 -2.220 -1.278 1.00 0.00 C ATOM 132 C LYS A 8 2.434 -3.160 -0.430 1.00 0.00 C ATOM 133 O LYS A 8 2.664 -4.350 -0.347 1.00 0.00 O ATOM 134 CB LYS A 8 4.308 -1.429 -0.439 1.00 0.00 C ATOM 135 CG LYS A 8 5.531 -1.099 -1.295 1.00 0.00 C ATOM 136 CD LYS A 8 5.101 -0.221 -2.474 1.00 0.00 C ATOM 137 CE LYS A 8 4.682 1.162 -1.965 1.00 0.00 C ATOM 138 NZ LYS A 8 5.912 2.005 -2.034 1.00 0.00 N ATOM 0 H LYS A 8 2.466 -0.282 -1.396 1.00 0.00 H new ATOM 0 HA LYS A 8 3.820 -2.819 -2.020 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.853 -0.511 -0.068 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.607 -2.011 0.432 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.280 -0.582 -0.695 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.993 -2.017 -1.659 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.921 -0.124 -3.185 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.273 -0.690 -3.005 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.885 1.581 -2.579 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.302 1.106 -0.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.694 2.965 -1.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.652 1.589 -1.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.248 2.049 -3.017 1.00 0.00 H new ATOM 152 N LYS A 9 1.397 -2.605 0.142 1.00 0.00 N ATOM 153 CA LYS A 9 0.418 -3.388 0.933 1.00 0.00 C ATOM 154 C LYS A 9 -0.729 -3.770 0.034 1.00 0.00 C ATOM 155 O LYS A 9 -1.817 -4.061 0.490 1.00 0.00 O ATOM 156 CB LYS A 9 -0.100 -2.402 1.962 1.00 0.00 C ATOM 157 CG LYS A 9 0.670 -2.565 3.269 1.00 0.00 C ATOM 158 CD LYS A 9 2.126 -2.147 3.051 1.00 0.00 C ATOM 159 CE LYS A 9 2.393 -0.833 3.782 1.00 0.00 C ATOM 160 NZ LYS A 9 2.953 -1.222 5.108 1.00 0.00 N ATOM 0 H LYS A 9 1.188 -1.608 0.088 1.00 0.00 H new ATOM 0 HA LYS A 9 0.848 -4.288 1.372 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.009 -1.383 1.590 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.164 -2.567 2.133 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.217 -1.955 4.050 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.623 -3.601 3.606 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.797 -2.923 3.419 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.327 -2.030 1.986 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.095 -0.211 3.227 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.476 -0.255 3.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.159 -0.366 5.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.261 -1.807 5.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.830 -1.764 4.969 1.00 0.00 H new ATOM 174 N VAL A 10 -0.517 -3.711 -1.243 1.00 0.00 N ATOM 175 CA VAL A 10 -1.610 -4.002 -2.160 1.00 0.00 C ATOM 176 C VAL A 10 -1.557 -5.471 -2.578 1.00 0.00 C ATOM 177 O VAL A 10 -2.579 -6.096 -2.788 1.00 0.00 O ATOM 178 CB VAL A 10 -1.385 -3.061 -3.319 1.00 0.00 C ATOM 179 CG1 VAL A 10 -1.450 -3.830 -4.630 1.00 0.00 C ATOM 180 CG2 VAL A 10 -2.478 -1.991 -3.265 1.00 0.00 C ATOM 0 H VAL A 10 0.373 -3.472 -1.681 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.599 -3.856 -1.725 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.402 -2.595 -3.255 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.287 -3.145 -5.462 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.679 -4.601 -4.638 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.430 -4.296 -4.730 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.345 -1.293 -4.091 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.456 -2.466 -3.345 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.413 -1.452 -2.320 1.00 0.00 H new ATOM 190 N LEU A 11 -0.368 -6.038 -2.650 1.00 0.00 N ATOM 191 CA LEU A 11 -0.260 -7.490 -2.990 1.00 0.00 C ATOM 192 C LEU A 11 -1.148 -8.225 -1.991 1.00 0.00 C ATOM 193 O LEU A 11 -1.853 -9.160 -2.319 1.00 0.00 O ATOM 194 CB LEU A 11 1.217 -7.883 -2.786 1.00 0.00 C ATOM 195 CG LEU A 11 2.167 -7.029 -3.657 1.00 0.00 C ATOM 196 CD1 LEU A 11 1.414 -6.359 -4.815 1.00 0.00 C ATOM 197 CD2 LEU A 11 2.822 -5.948 -2.788 1.00 0.00 C ATOM 0 H LEU A 11 0.519 -5.560 -2.489 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.565 -7.726 -4.010 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.482 -7.764 -1.736 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.349 -8.937 -3.031 1.00 0.00 H new ATOM 0 HG LEU A 11 2.926 -7.688 -4.078 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.111 -5.766 -5.408 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.961 -7.124 -5.445 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.635 -5.710 -4.415 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.492 -5.345 -3.401 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.050 -5.309 -2.358 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.390 -6.420 -1.986 1.00 0.00 H new ATOM 209 N LYS A 12 -1.149 -7.731 -0.775 1.00 0.00 N ATOM 210 CA LYS A 12 -2.029 -8.299 0.291 1.00 0.00 C ATOM 211 C LYS A 12 -3.298 -7.420 0.421 1.00 0.00 C ATOM 212 O LYS A 12 -4.280 -7.816 1.020 1.00 0.00 O ATOM 213 CB LYS A 12 -1.195 -8.274 1.586 1.00 0.00 C ATOM 214 CG LYS A 12 -0.567 -6.888 1.811 1.00 0.00 C ATOM 215 CD LYS A 12 0.863 -6.868 1.251 1.00 0.00 C ATOM 216 CE LYS A 12 1.846 -7.371 2.310 1.00 0.00 C ATOM 217 NZ LYS A 12 2.491 -6.146 2.865 1.00 0.00 N ATOM 0 H LYS A 12 -0.569 -6.948 -0.474 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.357 -9.314 0.068 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.828 -8.533 2.435 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.410 -9.028 1.532 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.169 -6.122 1.323 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.554 -6.653 2.875 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.923 -7.494 0.361 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.129 -5.856 0.947 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.331 -7.931 3.090 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.586 -8.041 1.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.178 -6.417 3.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.981 -5.636 2.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.765 -5.530 3.282 1.00 0.00 H new ATOM 231 N ALA A 13 -3.267 -6.236 -0.167 1.00 0.00 N ATOM 232 CA ALA A 13 -4.420 -5.284 -0.152 1.00 0.00 C ATOM 233 C ALA A 13 -4.943 -5.050 1.274 1.00 0.00 C ATOM 234 O ALA A 13 -5.884 -5.686 1.709 1.00 0.00 O ATOM 235 CB ALA A 13 -5.473 -5.949 -1.022 1.00 0.00 C ATOM 0 H ALA A 13 -2.454 -5.886 -0.674 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.139 -4.298 -0.521 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.360 -5.317 -1.068 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.077 -6.092 -2.027 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.739 -6.916 -0.596 1.00 0.00 H new HETATM 241 N NH2 A 14 -4.366 -4.153 2.027 1.00 0.00 N TER 244 NH2 A 14