USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 123 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 163:sc= -0.0562 (180deg=-0.322) USER MOD Single : A 11 HIS : no HD1:sc=-1.64e-05 X(o=-1.6e-05,f=-0.0018) USER MOD Single : A 14 LYS NZ :NH3+ 167:sc=-0.00661 (180deg=-0.125) USER MOD Single : A 15 HIS : no HD1:sc= -0.091 X(o=-0.091,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -160:sc= -0.108 (180deg=-0.475) USER MOD ----------------------------------------------------------------- ATOM 92 N LYS A 7 7.129 -2.734 -1.304 1.00 0.00 N ATOM 93 CA LYS A 7 7.427 -1.599 -0.449 1.00 0.00 C ATOM 94 C LYS A 7 6.491 -0.410 -0.679 1.00 0.00 C ATOM 95 O LYS A 7 6.432 0.503 0.147 1.00 0.00 O ATOM 96 CB LYS A 7 8.881 -1.178 -0.644 1.00 0.00 C ATOM 97 CG LYS A 7 9.871 -2.027 0.145 1.00 0.00 C ATOM 98 CD LYS A 7 9.582 -1.966 1.641 1.00 0.00 C ATOM 99 CE LYS A 7 9.869 -0.587 2.220 1.00 0.00 C ATOM 100 NZ LYS A 7 11.320 -0.374 2.459 1.00 0.00 N ATOM 0 HA LYS A 7 7.266 -1.921 0.580 1.00 0.00 H new ATOM 0 HB2 LYS A 7 9.129 -1.236 -1.704 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.992 -0.135 -0.347 1.00 0.00 H new ATOM 0 HG2 LYS A 7 9.819 -3.061 -0.196 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.886 -1.678 -0.046 1.00 0.00 H new ATOM 0 HD2 LYS A 7 8.538 -2.225 1.820 1.00 0.00 H new ATOM 0 HD3 LYS A 7 10.188 -2.710 2.158 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.498 0.177 1.537 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.326 -0.467 3.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 11.471 0.577 2.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 11.670 -1.087 3.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 11.836 -0.462 1.561 1.00 0.00 H new ATOM 114 N LYS A 8 5.761 -0.413 -1.786 1.00 0.00 N ATOM 115 CA LYS A 8 4.879 0.700 -2.102 1.00 0.00 C ATOM 116 C LYS A 8 3.408 0.315 -1.975 1.00 0.00 C ATOM 117 O LYS A 8 2.535 1.180 -1.995 1.00 0.00 O ATOM 118 CB LYS A 8 5.157 1.222 -3.515 1.00 0.00 C ATOM 119 CG LYS A 8 6.599 1.649 -3.749 1.00 0.00 C ATOM 120 CD LYS A 8 7.507 0.471 -4.069 1.00 0.00 C ATOM 121 CE LYS A 8 7.173 -0.141 -5.419 1.00 0.00 C ATOM 122 NZ LYS A 8 7.383 0.818 -6.537 1.00 0.00 N ATOM 0 H LYS A 8 5.762 -1.166 -2.474 1.00 0.00 H new ATOM 0 HA LYS A 8 5.084 1.488 -1.377 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.898 0.445 -4.235 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.502 2.070 -3.712 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.634 2.365 -4.570 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.972 2.162 -2.862 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.546 0.800 -4.065 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.409 -0.286 -3.291 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.791 -1.024 -5.579 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.135 -0.474 -5.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.427 0.298 -7.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.594 1.495 -6.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.275 1.332 -6.391 1.00 0.00 H new ATOM 136 N ALA A 9 3.152 -0.974 -1.810 1.00 0.00 N ATOM 137 CA ALA A 9 1.790 -1.513 -1.826 1.00 0.00 C ATOM 138 C ALA A 9 0.872 -0.777 -0.852 1.00 0.00 C ATOM 139 O ALA A 9 -0.035 -0.054 -1.265 1.00 0.00 O ATOM 140 CB ALA A 9 1.809 -3.004 -1.518 1.00 0.00 C ATOM 0 H ALA A 9 3.875 -1.678 -1.661 1.00 0.00 H new ATOM 0 HA ALA A 9 1.388 -1.361 -2.828 1.00 0.00 H new ATOM 0 HB1 ALA A 9 0.790 -3.392 -1.533 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.406 -3.523 -2.268 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.244 -3.166 -0.532 1.00 0.00 H new ATOM 146 N ALA A 10 1.132 -0.930 0.437 1.00 0.00 N ATOM 147 CA ALA A 10 0.306 -0.300 1.456 1.00 0.00 C ATOM 148 C ALA A 10 0.789 1.118 1.754 1.00 0.00 C ATOM 149 O ALA A 10 0.456 1.696 2.790 1.00 0.00 O ATOM 150 CB ALA A 10 0.310 -1.140 2.726 1.00 0.00 C ATOM 0 H ALA A 10 1.907 -1.484 0.802 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.714 -0.235 1.078 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.311 -0.660 3.482 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.086 -2.132 2.508 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.330 -1.231 3.099 1.00 0.00 H new ATOM 156 N HIS A 11 1.571 1.678 0.840 1.00 0.00 N ATOM 157 CA HIS A 11 2.131 3.009 1.031 1.00 0.00 C ATOM 158 C HIS A 11 1.548 3.999 0.024 1.00 0.00 C ATOM 159 O HIS A 11 1.203 5.124 0.383 1.00 0.00 O ATOM 160 CB HIS A 11 3.652 2.971 0.927 1.00 0.00 C ATOM 161 CG HIS A 11 4.286 4.124 1.630 1.00 0.00 C ATOM 162 ND1 HIS A 11 4.933 5.144 0.978 1.00 0.00 N ATOM 163 CD2 HIS A 11 4.334 4.428 2.948 1.00 0.00 C ATOM 164 CE1 HIS A 11 5.344 6.030 1.864 1.00 0.00 C ATOM 165 NE2 HIS A 11 4.995 5.620 3.066 1.00 0.00 N ATOM 0 H HIS A 11 1.831 1.232 -0.040 1.00 0.00 H new ATOM 0 HA HIS A 11 1.861 3.348 2.031 1.00 0.00 H new ATOM 0 HB2 HIS A 11 4.022 2.038 1.353 1.00 0.00 H new ATOM 0 HB3 HIS A 11 3.945 2.980 -0.123 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.926 3.839 3.756 1.00 0.00 H new ATOM 0 HE1 HIS A 11 5.879 6.941 1.641 1.00 0.00 H new ATOM 0 HE2 HIS A 11 5.186 6.110 3.940 1.00 0.00 H new ATOM 174 N VAL A 12 1.433 3.586 -1.233 1.00 0.00 N ATOM 175 CA VAL A 12 0.814 4.431 -2.249 1.00 0.00 C ATOM 176 C VAL A 12 -0.606 3.964 -2.547 1.00 0.00 C ATOM 177 O VAL A 12 -1.496 4.775 -2.808 1.00 0.00 O ATOM 178 CB VAL A 12 1.633 4.485 -3.562 1.00 0.00 C ATOM 179 CG1 VAL A 12 3.013 5.060 -3.306 1.00 0.00 C ATOM 180 CG2 VAL A 12 1.745 3.117 -4.217 1.00 0.00 C ATOM 0 H VAL A 12 1.757 2.680 -1.572 1.00 0.00 H new ATOM 0 HA VAL A 12 0.789 5.440 -1.837 1.00 0.00 H new ATOM 0 HB VAL A 12 1.098 5.138 -4.251 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.574 5.090 -4.240 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.918 6.070 -2.907 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.540 4.434 -2.586 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.327 3.200 -5.135 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.240 2.426 -3.534 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.748 2.743 -4.452 1.00 0.00 H new ATOM 190 N GLY A 13 -0.819 2.654 -2.471 1.00 0.00 N ATOM 191 CA GLY A 13 -2.133 2.089 -2.731 1.00 0.00 C ATOM 192 C GLY A 13 -3.149 2.488 -1.680 1.00 0.00 C ATOM 193 O GLY A 13 -4.348 2.537 -1.954 1.00 0.00 O ATOM 0 H GLY A 13 -0.101 1.969 -2.233 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.480 2.417 -3.711 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.058 1.002 -2.767 1.00 0.00 H new ATOM 197 N LYS A 14 -2.660 2.805 -0.482 1.00 0.00 N ATOM 198 CA LYS A 14 -3.514 3.218 0.623 1.00 0.00 C ATOM 199 C LYS A 14 -4.285 4.497 0.284 1.00 0.00 C ATOM 200 O LYS A 14 -5.314 4.788 0.894 1.00 0.00 O ATOM 201 CB LYS A 14 -2.667 3.396 1.895 1.00 0.00 C ATOM 202 CG LYS A 14 -1.577 4.461 1.793 1.00 0.00 C ATOM 203 CD LYS A 14 -2.101 5.861 2.100 1.00 0.00 C ATOM 204 CE LYS A 14 -2.410 6.036 3.579 1.00 0.00 C ATOM 205 NZ LYS A 14 -1.179 6.059 4.414 1.00 0.00 N ATOM 0 H LYS A 14 -1.666 2.782 -0.254 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.254 2.438 0.802 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.329 3.651 2.723 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.201 2.442 2.141 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.770 4.218 2.484 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.152 4.447 0.789 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.362 6.601 1.793 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.002 6.048 1.516 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.963 6.964 3.725 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.057 5.224 3.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.414 6.396 5.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.782 5.100 4.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.480 6.697 3.984 1.00 0.00 H new ATOM 219 N HIS A 15 -3.794 5.250 -0.703 1.00 0.00 N ATOM 220 CA HIS A 15 -4.452 6.485 -1.122 1.00 0.00 C ATOM 221 C HIS A 15 -5.831 6.196 -1.676 1.00 0.00 C ATOM 222 O HIS A 15 -6.781 6.931 -1.430 1.00 0.00 O ATOM 223 CB HIS A 15 -3.635 7.223 -2.177 1.00 0.00 C ATOM 224 CG HIS A 15 -2.484 8.001 -1.616 1.00 0.00 C ATOM 225 ND1 HIS A 15 -1.217 7.974 -2.159 1.00 0.00 N ATOM 226 CD2 HIS A 15 -2.415 8.831 -0.548 1.00 0.00 C ATOM 227 CE1 HIS A 15 -0.419 8.750 -1.448 1.00 0.00 C ATOM 228 NE2 HIS A 15 -1.122 9.279 -0.465 1.00 0.00 N ATOM 0 H HIS A 15 -2.946 5.026 -1.224 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.538 7.118 -0.239 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.255 6.501 -2.900 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.291 7.903 -2.721 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -3.227 9.091 0.115 1.00 0.00 H new ATOM 0 HE1 HIS A 15 0.630 8.922 -1.639 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -0.761 9.919 0.243 1.00 0.00 H new ATOM 237 N VAL A 16 -5.934 5.120 -2.434 1.00 0.00 N ATOM 238 CA VAL A 16 -7.201 4.731 -3.006 1.00 0.00 C ATOM 239 C VAL A 16 -7.732 3.470 -2.354 1.00 0.00 C ATOM 240 O VAL A 16 -8.613 2.798 -2.891 1.00 0.00 O ATOM 241 CB VAL A 16 -7.114 4.482 -4.508 1.00 0.00 C ATOM 242 CG1 VAL A 16 -7.108 5.795 -5.279 1.00 0.00 C ATOM 243 CG2 VAL A 16 -5.892 3.644 -4.856 1.00 0.00 C ATOM 0 H VAL A 16 -5.155 4.504 -2.665 1.00 0.00 H new ATOM 0 HA VAL A 16 -7.875 5.568 -2.823 1.00 0.00 H new ATOM 0 HB VAL A 16 -8.000 3.920 -4.803 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.045 5.589 -6.348 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.025 6.345 -5.069 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -6.249 6.392 -4.974 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -5.856 3.483 -5.933 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.990 4.166 -4.537 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.953 2.682 -4.347 1.00 0.00 H new ATOM 253 N GLY A 17 -7.187 3.167 -1.192 1.00 0.00 N ATOM 254 CA GLY A 17 -7.577 1.982 -0.443 1.00 0.00 C ATOM 255 C GLY A 17 -9.058 1.945 -0.128 1.00 0.00 C ATOM 256 O GLY A 17 -9.587 0.913 0.273 1.00 0.00 O ATOM 0 H GLY A 17 -6.466 3.729 -0.740 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.310 1.093 -1.014 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.012 1.944 0.488 1.00 0.00 H new ATOM 260 N LYS A 18 -9.739 3.062 -0.354 1.00 0.00 N ATOM 261 CA LYS A 18 -11.161 3.162 -0.060 1.00 0.00 C ATOM 262 C LYS A 18 -11.992 2.467 -1.138 1.00 0.00 C ATOM 263 O LYS A 18 -13.194 2.269 -0.980 1.00 0.00 O ATOM 264 CB LYS A 18 -11.579 4.631 0.109 1.00 0.00 C ATOM 265 CG LYS A 18 -10.974 5.599 -0.906 1.00 0.00 C ATOM 266 CD LYS A 18 -11.575 5.445 -2.296 1.00 0.00 C ATOM 267 CE LYS A 18 -11.159 6.581 -3.222 1.00 0.00 C ATOM 268 NZ LYS A 18 -11.618 7.908 -2.721 1.00 0.00 N ATOM 0 H LYS A 18 -9.328 3.912 -0.740 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.352 2.650 0.883 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.665 4.693 0.044 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.301 4.959 1.111 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.125 6.622 -0.561 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.898 5.436 -0.960 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.261 4.493 -2.724 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.662 5.417 -2.221 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.074 6.587 -3.323 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.570 6.407 -4.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.625 8.591 -3.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.578 7.819 -2.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.972 8.241 -1.977 1.00 0.00 H new ATOM 282 N ALA A 19 -11.342 2.108 -2.238 1.00 0.00 N ATOM 283 CA ALA A 19 -11.990 1.347 -3.297 1.00 0.00 C ATOM 284 C ALA A 19 -11.119 0.162 -3.692 1.00 0.00 C ATOM 285 O ALA A 19 -11.453 -0.606 -4.593 1.00 0.00 O ATOM 286 CB ALA A 19 -12.265 2.231 -4.505 1.00 0.00 C ATOM 0 H ALA A 19 -10.364 2.333 -2.420 1.00 0.00 H new ATOM 0 HA ALA A 19 -12.945 0.976 -2.925 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -12.749 1.642 -5.284 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -12.918 3.053 -4.213 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -11.325 2.631 -4.884 1.00 0.00 H new ATOM 292 N ALA A 20 -10.004 0.004 -2.990 1.00 0.00 N ATOM 293 CA ALA A 20 -9.043 -1.044 -3.301 1.00 0.00 C ATOM 294 C ALA A 20 -9.288 -2.258 -2.430 1.00 0.00 C ATOM 295 O ALA A 20 -8.946 -3.384 -2.795 1.00 0.00 O ATOM 296 CB ALA A 20 -7.631 -0.534 -3.103 1.00 0.00 C ATOM 0 H ALA A 20 -9.743 0.592 -2.198 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.168 -1.333 -4.344 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.921 -1.327 -3.339 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.456 0.317 -3.761 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -7.498 -0.224 -2.066 1.00 0.00 H new ATOM 302 N LEU A 21 -9.915 -2.016 -1.288 1.00 0.00 N ATOM 303 CA LEU A 21 -10.245 -3.069 -0.339 1.00 0.00 C ATOM 304 C LEU A 21 -11.271 -4.028 -0.934 1.00 0.00 C ATOM 305 O LEU A 21 -11.528 -5.101 -0.392 1.00 0.00 O ATOM 306 CB LEU A 21 -10.758 -2.441 0.967 1.00 0.00 C ATOM 307 CG LEU A 21 -11.952 -1.477 0.841 1.00 0.00 C ATOM 308 CD1 LEU A 21 -13.272 -2.225 0.704 1.00 0.00 C ATOM 309 CD2 LEU A 21 -12.001 -0.545 2.040 1.00 0.00 C ATOM 0 H LEU A 21 -10.209 -1.085 -0.993 1.00 0.00 H new ATOM 0 HA LEU A 21 -9.348 -3.648 -0.118 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.039 -3.246 1.646 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -9.933 -1.904 1.435 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.809 -0.891 -0.067 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -14.089 -1.509 0.618 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -13.244 -2.852 -0.187 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -13.429 -2.850 1.583 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.849 0.132 1.940 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.110 -1.131 2.952 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -11.079 0.034 2.089 1.00 0.00 H new