USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 122 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 LYS NZ :NH3+ 153:sc= 0.00107 (180deg=-0.00264) USER MOD ----------------------------------------------------------------- ATOM 17 N ARG A 2 10.058 -1.618 -3.811 1.00 0.00 N ATOM 18 CA ARG A 2 9.018 -0.582 -3.993 1.00 0.00 C ATOM 19 C ARG A 2 7.547 -0.929 -3.662 1.00 0.00 C ATOM 20 O ARG A 2 6.659 -0.289 -4.215 1.00 0.00 O ATOM 21 CB ARG A 2 9.214 0.134 -5.355 1.00 0.00 C ATOM 22 CG ARG A 2 10.123 1.369 -5.212 1.00 0.00 C ATOM 23 CD ARG A 2 9.455 2.567 -4.504 1.00 0.00 C ATOM 24 NE ARG A 2 8.321 3.118 -5.277 1.00 0.00 N ATOM 25 CZ ARG A 2 7.099 3.399 -4.846 1.00 0.00 C ATOM 26 NH1 ARG A 2 6.701 3.193 -3.622 1.00 0.00 N ATOM 27 NH2 ARG A 2 6.237 3.933 -5.666 1.00 0.00 N ATOM 0 HA ARG A 2 9.201 0.117 -3.177 1.00 0.00 H new ATOM 0 HB2 ARG A 2 9.650 -0.560 -6.074 1.00 0.00 H new ATOM 0 HB3 ARG A 2 8.245 0.437 -5.752 1.00 0.00 H new ATOM 0 HG2 ARG A 2 11.017 1.086 -4.657 1.00 0.00 H new ATOM 0 HG3 ARG A 2 10.449 1.683 -6.203 1.00 0.00 H new ATOM 0 HD2 ARG A 2 9.103 2.254 -3.521 1.00 0.00 H new ATOM 0 HD3 ARG A 2 10.196 3.350 -4.343 1.00 0.00 H new ATOM 0 HE ARG A 2 8.501 3.305 -6.263 1.00 0.00 H new ATOM 0 HH11 ARG A 2 7.343 2.795 -2.937 1.00 0.00 H new ATOM 0 HH12 ARG A 2 5.747 3.430 -3.349 1.00 0.00 H new ATOM 0 HH21 ARG A 2 6.505 4.131 -6.630 1.00 0.00 H new ATOM 0 HH22 ARG A 2 5.295 4.153 -5.343 1.00 0.00 H new ATOM 41 N ARG A 3 7.277 -1.801 -2.667 1.00 0.00 N ATOM 42 CA ARG A 3 5.892 -2.038 -2.156 1.00 0.00 C ATOM 43 C ARG A 3 5.550 -1.610 -0.712 1.00 0.00 C ATOM 44 O ARG A 3 5.325 -0.415 -0.564 1.00 0.00 O ATOM 45 CB ARG A 3 5.232 -3.293 -2.778 1.00 0.00 C ATOM 46 CG ARG A 3 5.597 -4.728 -2.344 1.00 0.00 C ATOM 47 CD ARG A 3 7.034 -5.101 -2.710 1.00 0.00 C ATOM 48 NE ARG A 3 7.202 -6.542 -3.003 1.00 0.00 N ATOM 49 CZ ARG A 3 7.047 -7.112 -4.191 1.00 0.00 C ATOM 50 NH1 ARG A 3 6.781 -6.415 -5.260 1.00 0.00 N ATOM 51 NH2 ARG A 3 7.150 -8.400 -4.340 1.00 0.00 N ATOM 0 H ARG A 3 7.992 -2.356 -2.197 1.00 0.00 H new ATOM 0 HA ARG A 3 5.290 -1.229 -2.569 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.158 -3.186 -2.627 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.410 -3.238 -3.852 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.463 -4.824 -1.267 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.911 -5.432 -2.814 1.00 0.00 H new ATOM 0 HD2 ARG A 3 7.344 -4.521 -3.579 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.696 -4.823 -1.889 1.00 0.00 H new ATOM 0 HE ARG A 3 7.459 -7.149 -2.225 1.00 0.00 H new ATOM 0 HH11 ARG A 3 6.686 -5.401 -5.197 1.00 0.00 H new ATOM 0 HH12 ARG A 3 6.668 -6.883 -6.159 1.00 0.00 H new ATOM 0 HH21 ARG A 3 7.354 -8.992 -3.535 1.00 0.00 H new ATOM 0 HH22 ARG A 3 7.027 -8.818 -5.262 1.00 0.00 H new ATOM 65 N PHE A 4 5.068 -2.542 0.120 1.00 0.00 N ATOM 66 CA PHE A 4 3.834 -2.522 0.930 1.00 0.00 C ATOM 67 C PHE A 4 3.356 -1.418 1.933 1.00 0.00 C ATOM 68 O PHE A 4 2.279 -1.601 2.510 1.00 0.00 O ATOM 69 CB PHE A 4 3.471 -3.955 1.341 1.00 0.00 C ATOM 70 CG PHE A 4 2.910 -4.907 0.272 1.00 0.00 C ATOM 71 CD1 PHE A 4 2.554 -4.495 -1.033 1.00 0.00 C ATOM 72 CD2 PHE A 4 2.793 -6.276 0.583 1.00 0.00 C ATOM 73 CE1 PHE A 4 2.198 -5.437 -2.016 1.00 0.00 C ATOM 74 CE2 PHE A 4 2.385 -7.212 -0.386 1.00 0.00 C ATOM 75 CZ PHE A 4 2.112 -6.798 -1.698 1.00 0.00 C ATOM 0 H PHE A 4 5.578 -3.414 0.259 1.00 0.00 H new ATOM 0 HA PHE A 4 3.222 -2.017 0.182 1.00 0.00 H new ATOM 0 HB2 PHE A 4 4.366 -4.416 1.758 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.739 -3.893 2.146 1.00 0.00 H new ATOM 0 HD1 PHE A 4 2.555 -3.443 -1.279 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.021 -6.614 1.583 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.990 -5.108 -3.023 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.282 -8.253 -0.118 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.839 -7.520 -2.453 1.00 0.00 H new ATOM 85 N ASP A 5 3.803 -0.181 1.732 1.00 0.00 N ATOM 86 CA ASP A 5 2.946 1.030 1.736 1.00 0.00 C ATOM 87 C ASP A 5 2.585 1.670 0.373 1.00 0.00 C ATOM 88 O ASP A 5 1.777 2.596 0.332 1.00 0.00 O ATOM 89 CB ASP A 5 3.305 2.011 2.869 1.00 0.00 C ATOM 90 CG ASP A 5 4.799 2.342 2.889 1.00 0.00 C ATOM 91 OD1 ASP A 5 5.360 2.460 1.772 1.00 0.00 O ATOM 92 OD2 ASP A 5 5.395 2.079 3.955 1.00 0.00 O ATOM 0 H ASP A 5 4.787 0.025 1.558 1.00 0.00 H new ATOM 0 HA ASP A 5 1.963 0.632 1.988 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.732 2.930 2.748 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.016 1.579 3.827 1.00 0.00 H new ATOM 97 N LEU A 6 2.702 0.869 -0.702 1.00 0.00 N ATOM 98 CA LEU A 6 1.548 0.609 -1.606 1.00 0.00 C ATOM 99 C LEU A 6 0.814 -0.721 -1.303 1.00 0.00 C ATOM 100 O LEU A 6 1.087 -1.346 -0.292 1.00 0.00 O ATOM 101 CB LEU A 6 1.843 1.073 -3.064 1.00 0.00 C ATOM 102 CG LEU A 6 1.766 0.204 -4.339 1.00 0.00 C ATOM 103 CD1 LEU A 6 2.510 -1.120 -4.267 1.00 0.00 C ATOM 104 CD2 LEU A 6 0.352 -0.001 -4.897 1.00 0.00 C ATOM 0 H LEU A 6 3.564 0.394 -0.970 1.00 0.00 H new ATOM 0 HA LEU A 6 0.710 1.268 -1.379 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.173 1.914 -3.243 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.857 1.472 -3.044 1.00 0.00 H new ATOM 0 HG LEU A 6 2.304 0.826 -5.055 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.394 -1.654 -5.210 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.568 -0.933 -4.083 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.102 -1.723 -3.456 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.400 -0.623 -5.791 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.268 -0.492 -4.146 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.083 0.966 -5.151 1.00 0.00 H new ATOM 116 N LEU A 7 -0.397 -0.870 -1.847 1.00 0.00 N ATOM 117 CA LEU A 7 -1.576 -1.525 -1.229 1.00 0.00 C ATOM 118 C LEU A 7 -2.122 -0.802 0.023 1.00 0.00 C ATOM 119 O LEU A 7 -3.237 -1.123 0.432 1.00 0.00 O ATOM 120 CB LEU A 7 -1.433 -3.050 -0.982 1.00 0.00 C ATOM 121 CG LEU A 7 -1.499 -3.974 -2.212 1.00 0.00 C ATOM 122 CD1 LEU A 7 -0.503 -3.622 -3.313 1.00 0.00 C ATOM 123 CD2 LEU A 7 -1.268 -5.411 -1.739 1.00 0.00 C ATOM 0 H LEU A 7 -0.603 -0.521 -2.783 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.330 -1.421 -2.010 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.480 -3.223 -0.481 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.217 -3.354 -0.289 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.484 -3.848 -2.661 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.615 -4.321 -4.142 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.693 -2.608 -3.665 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.512 -3.686 -2.920 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.310 -6.086 -2.593 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.289 -5.485 -1.266 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.040 -5.686 -1.021 1.00 0.00 H new ATOM 135 N LYS A 8 -1.649 0.430 0.280 1.00 0.00 N ATOM 136 CA LYS A 8 -2.493 1.492 0.865 1.00 0.00 C ATOM 137 C LYS A 8 -3.360 2.176 -0.229 1.00 0.00 C ATOM 138 O LYS A 8 -3.810 3.298 -0.065 1.00 0.00 O ATOM 139 CB LYS A 8 -1.691 2.458 1.766 1.00 0.00 C ATOM 140 CG LYS A 8 -0.565 1.911 2.681 1.00 0.00 C ATOM 141 CD LYS A 8 -0.561 0.515 3.342 1.00 0.00 C ATOM 142 CE LYS A 8 -1.509 0.311 4.526 1.00 0.00 C ATOM 143 NZ LYS A 8 -1.220 -0.987 5.200 1.00 0.00 N ATOM 0 H LYS A 8 -0.688 0.717 0.093 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.202 1.031 1.553 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.244 3.211 1.117 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.407 2.974 2.406 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.352 1.967 2.094 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.466 2.628 3.496 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.807 -0.223 2.579 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.454 0.301 3.678 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.397 1.130 5.236 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.543 0.327 4.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.870 -1.114 6.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.349 -1.766 4.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.239 -0.988 5.546 1.00 0.00 H new ATOM 157 N ARG A 9 -3.694 1.423 -1.296 1.00 0.00 N ATOM 158 CA ARG A 9 -4.951 1.553 -2.079 1.00 0.00 C ATOM 159 C ARG A 9 -6.008 0.474 -1.783 1.00 0.00 C ATOM 160 O ARG A 9 -7.177 0.640 -2.100 1.00 0.00 O ATOM 161 CB ARG A 9 -4.684 1.663 -3.599 1.00 0.00 C ATOM 162 CG ARG A 9 -4.414 3.110 -4.065 1.00 0.00 C ATOM 163 CD ARG A 9 -3.239 3.270 -5.045 1.00 0.00 C ATOM 164 NE ARG A 9 -3.252 2.293 -6.160 1.00 0.00 N ATOM 165 CZ ARG A 9 -3.747 2.439 -7.379 1.00 0.00 C ATOM 166 NH1 ARG A 9 -4.341 3.525 -7.780 1.00 0.00 N ATOM 167 NH2 ARG A 9 -3.652 1.459 -8.236 1.00 0.00 N ATOM 0 H ARG A 9 -3.084 0.686 -1.651 1.00 0.00 H new ATOM 0 HA ARG A 9 -5.385 2.492 -1.734 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.828 1.039 -3.857 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.542 1.267 -4.142 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.317 3.498 -4.537 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.222 3.728 -3.188 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.257 4.279 -5.458 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.303 3.168 -4.495 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.823 1.389 -5.962 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.443 4.316 -7.143 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.705 3.586 -8.731 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.198 0.587 -7.965 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.032 1.566 -9.177 1.00 0.00 H new ATOM 181 N ILE A 10 -5.606 -0.615 -1.119 1.00 0.00 N ATOM 182 CA ILE A 10 -6.513 -1.632 -0.581 1.00 0.00 C ATOM 183 C ILE A 10 -7.067 -1.151 0.795 1.00 0.00 C ATOM 184 O ILE A 10 -8.265 -0.931 0.914 1.00 0.00 O ATOM 185 CB ILE A 10 -5.821 -3.025 -0.711 1.00 0.00 C ATOM 186 CG1 ILE A 10 -5.723 -3.334 -2.241 1.00 0.00 C ATOM 187 CG2 ILE A 10 -6.551 -4.138 0.048 1.00 0.00 C ATOM 188 CD1 ILE A 10 -5.335 -4.738 -2.732 1.00 0.00 C ATOM 0 H ILE A 10 -4.623 -0.817 -0.938 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.435 -1.776 -1.144 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.834 -2.989 -0.251 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.692 -3.097 -2.679 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.002 -2.635 -2.664 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.017 -5.079 -0.084 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.591 -3.889 1.109 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.565 -4.238 -0.340 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.322 -4.752 -3.822 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.346 -4.995 -2.354 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.062 -5.464 -2.369 1.00 0.00 H new ATOM 200 N LEU A 11 -6.201 -0.430 1.555 1.00 0.00 N ATOM 201 CA LEU A 11 -6.612 0.783 2.325 1.00 0.00 C ATOM 202 C LEU A 11 -6.898 2.030 1.439 1.00 0.00 C ATOM 203 O LEU A 11 -6.368 3.109 1.681 1.00 0.00 O ATOM 204 CB LEU A 11 -5.714 1.002 3.580 1.00 0.00 C ATOM 205 CG LEU A 11 -6.008 2.260 4.457 1.00 0.00 C ATOM 206 CD1 LEU A 11 -6.260 1.906 5.926 1.00 0.00 C ATOM 207 CD2 LEU A 11 -4.824 3.238 4.472 1.00 0.00 C ATOM 0 H LEU A 11 -5.213 -0.665 1.653 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.602 0.590 2.739 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.800 0.120 4.215 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.677 1.056 3.248 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.893 2.706 4.004 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.459 2.817 6.491 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.120 1.240 5.997 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.381 1.409 6.337 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.071 4.099 5.094 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.944 2.738 4.877 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.615 3.572 3.456 1.00 0.00 H new ATOM 219 N LYS A 12 -7.957 1.947 0.622 1.00 0.00 N ATOM 220 CA LYS A 12 -8.745 3.098 0.116 1.00 0.00 C ATOM 221 C LYS A 12 -7.864 4.227 -0.459 1.00 0.00 C ATOM 222 O LYS A 12 -7.206 3.985 -1.470 1.00 0.00 O ATOM 223 CB LYS A 12 -9.709 3.661 1.200 1.00 0.00 C ATOM 224 CG LYS A 12 -10.720 2.675 1.828 1.00 0.00 C ATOM 225 CD LYS A 12 -10.166 2.078 3.131 1.00 0.00 C ATOM 226 CE LYS A 12 -10.947 0.894 3.729 1.00 0.00 C ATOM 227 NZ LYS A 12 -11.012 -0.295 2.837 1.00 0.00 N ATOM 0 H LYS A 12 -8.306 1.052 0.280 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.342 2.705 -0.707 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -9.105 4.082 2.003 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -10.270 4.484 0.758 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -11.659 3.190 2.030 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -10.941 1.875 1.122 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.141 1.754 2.950 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -10.122 2.870 3.878 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.483 0.604 4.672 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -11.961 1.219 3.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -11.119 -1.155 3.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -11.825 -0.204 2.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.137 -0.359 2.279 1.00 0.00 H new