USER MOD reduce.3.24.130724 H: found=0, std=0, add=131, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 132 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 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 11 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0366) USER MOD Single : A 12 LYS NZ :NH3+ 170:sc=-0.00618 (180deg=-0.118) USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 5.814 1.883 1.819 1.00 25.00 N ATOM 30 CA LEU A 3 5.851 1.711 3.269 1.00 25.00 C ATOM 31 C LEU A 3 6.316 0.310 3.603 1.00 25.00 C ATOM 32 O LEU A 3 7.071 0.131 4.534 1.00 25.00 O ATOM 33 CB LEU A 3 4.463 1.943 3.891 1.00 25.00 C ATOM 34 CG LEU A 3 4.344 1.786 5.431 1.00 25.00 C ATOM 35 CD1 LEU A 3 5.296 2.731 6.177 1.00 25.00 C ATOM 36 CD2 LEU A 3 2.906 2.080 5.848 1.00 25.00 C ATOM 0 HA LEU A 3 6.544 2.445 3.680 1.00 25.00 H new ATOM 0 HB2 LEU A 3 4.138 2.949 3.627 1.00 25.00 H new ATOM 0 HB3 LEU A 3 3.763 1.249 3.425 1.00 25.00 H new ATOM 0 HG LEU A 3 4.620 0.764 5.692 1.00 25.00 H new ATOM 0 HD11 LEU A 3 5.181 2.589 7.252 1.00 25.00 H new ATOM 0 HD12 LEU A 3 6.325 2.512 5.890 1.00 25.00 H new ATOM 0 HD13 LEU A 3 5.059 3.763 5.920 1.00 25.00 H new ATOM 0 HD21 LEU A 3 2.811 1.972 6.929 1.00 25.00 H new ATOM 0 HD22 LEU A 3 2.645 3.098 5.560 1.00 25.00 H new ATOM 0 HD23 LEU A 3 2.233 1.379 5.353 1.00 25.00 H new ATOM 48 N SER A 4 5.888 -0.678 2.832 1.00 25.00 N ATOM 49 CA SER A 4 6.214 -2.072 3.119 1.00 25.00 C ATOM 50 C SER A 4 7.715 -2.351 3.124 1.00 25.00 C ATOM 51 O SER A 4 8.188 -3.196 3.882 1.00 25.00 O ATOM 52 CB SER A 4 5.538 -2.971 2.089 1.00 25.00 C ATOM 53 OG SER A 4 4.151 -2.683 2.031 1.00 25.00 O ATOM 0 H SER A 4 5.313 -0.543 2.001 1.00 25.00 H new ATOM 0 HA SER A 4 5.848 -2.283 4.124 1.00 25.00 H new ATOM 0 HB2 SER A 4 5.991 -2.820 1.109 1.00 25.00 H new ATOM 0 HB3 SER A 4 5.690 -4.018 2.352 1.00 25.00 H new ATOM 0 HG SER A 4 3.724 -3.263 1.366 1.00 25.00 H new ATOM 59 N SER A 5 8.472 -1.632 2.309 1.00 25.00 N ATOM 60 CA SER A 5 9.918 -1.826 2.262 1.00 25.00 C ATOM 61 C SER A 5 10.562 -1.334 3.555 1.00 25.00 C ATOM 62 O SER A 5 11.374 -2.030 4.165 1.00 25.00 O ATOM 63 CB SER A 5 10.503 -1.075 1.068 1.00 25.00 C ATOM 64 OG SER A 5 9.827 -1.451 -0.120 1.00 25.00 O ATOM 0 H SER A 5 8.116 -0.915 1.676 1.00 25.00 H new ATOM 0 HA SER A 5 10.126 -2.890 2.152 1.00 25.00 H new ATOM 0 HB2 SER A 5 10.411 -0.000 1.224 1.00 25.00 H new ATOM 0 HB3 SER A 5 11.567 -1.294 0.976 1.00 25.00 H new ATOM 0 HG SER A 5 10.207 -0.964 -0.881 1.00 25.00 H new ATOM 70 N LEU A 6 10.159 -0.150 3.996 1.00 25.00 N ATOM 71 CA LEU A 6 10.669 0.426 5.234 1.00 25.00 C ATOM 72 C LEU A 6 10.169 -0.388 6.423 1.00 25.00 C ATOM 73 O LEU A 6 10.895 -0.636 7.381 1.00 25.00 O ATOM 74 CB LEU A 6 10.180 1.875 5.352 1.00 25.00 C ATOM 75 CG LEU A 6 10.594 2.625 6.626 1.00 25.00 C ATOM 76 CD1 LEU A 6 12.115 2.767 6.742 1.00 25.00 C ATOM 77 CD2 LEU A 6 9.942 4.003 6.635 1.00 25.00 C ATOM 0 H LEU A 6 9.477 0.433 3.512 1.00 25.00 H new ATOM 0 HA LEU A 6 11.759 0.409 5.226 1.00 25.00 H new ATOM 0 HB2 LEU A 6 10.548 2.433 4.491 1.00 25.00 H new ATOM 0 HB3 LEU A 6 9.092 1.876 5.291 1.00 25.00 H new ATOM 0 HG LEU A 6 10.256 2.043 7.483 1.00 25.00 H new ATOM 0 HD11 LEU A 6 12.361 3.304 7.658 1.00 25.00 H new ATOM 0 HD12 LEU A 6 12.572 1.778 6.767 1.00 25.00 H new ATOM 0 HD13 LEU A 6 12.495 3.321 5.884 1.00 25.00 H new ATOM 0 HD21 LEU A 6 10.234 4.538 7.539 1.00 25.00 H new ATOM 0 HD22 LEU A 6 10.267 4.565 5.759 1.00 25.00 H new ATOM 0 HD23 LEU A 6 8.858 3.893 6.613 1.00 25.00 H new ATOM 89 N TRP A 7 8.924 -0.820 6.330 1.00 25.00 N ATOM 90 CA TRP A 7 8.273 -1.593 7.374 1.00 25.00 C ATOM 91 C TRP A 7 9.021 -2.891 7.645 1.00 25.00 C ATOM 92 O TRP A 7 9.260 -3.258 8.788 1.00 25.00 O ATOM 93 CB TRP A 7 6.837 -1.897 6.946 1.00 25.00 C ATOM 94 CG TRP A 7 6.002 -2.428 8.026 1.00 25.00 C ATOM 95 CD1 TRP A 7 5.105 -1.746 8.766 1.00 25.00 C ATOM 96 CD2 TRP A 7 5.955 -3.780 8.512 1.00 25.00 C ATOM 97 NE1 TRP A 7 4.497 -2.544 9.679 1.00 25.00 N ATOM 98 CE2 TRP A 7 5.006 -3.812 9.569 1.00 25.00 C ATOM 99 CE3 TRP A 7 6.621 -4.970 8.161 1.00 25.00 C ATOM 100 CZ2 TRP A 7 4.720 -4.995 10.283 1.00 25.00 C ATOM 101 CZ3 TRP A 7 6.344 -6.147 8.875 1.00 25.00 C ATOM 102 CH2 TRP A 7 5.403 -6.150 9.926 1.00 25.00 C ATOM 0 H TRP A 7 8.330 -0.643 5.520 1.00 25.00 H new ATOM 0 HA TRP A 7 8.273 -1.010 8.295 1.00 25.00 H new ATOM 0 HB2 TRP A 7 6.381 -0.985 6.561 1.00 25.00 H new ATOM 0 HB3 TRP A 7 6.856 -2.615 6.126 1.00 25.00 H new ATOM 0 HD1 TRP A 7 4.896 -0.693 8.647 1.00 25.00 H new ATOM 0 HE1 TRP A 7 3.778 -2.249 10.340 1.00 25.00 H new ATOM 0 HE3 TRP A 7 7.337 -4.977 7.352 1.00 25.00 H new ATOM 0 HZ2 TRP A 7 3.993 -5.002 11.082 1.00 25.00 H new ATOM 0 HZ3 TRP A 7 6.858 -7.061 8.616 1.00 25.00 H new ATOM 0 HH2 TRP A 7 5.210 -7.067 10.463 1.00 25.00 H new ATOM 113 N LYS A 8 9.406 -3.597 6.595 1.00 25.00 N ATOM 114 CA LYS A 8 10.121 -4.860 6.776 1.00 25.00 C ATOM 115 C LYS A 8 11.542 -4.611 7.258 1.00 25.00 C ATOM 116 O LYS A 8 12.102 -5.441 7.963 1.00 25.00 O ATOM 117 CB LYS A 8 10.101 -5.675 5.487 1.00 25.00 C ATOM 118 CG LYS A 8 8.698 -6.233 5.167 1.00 25.00 C ATOM 119 CD LYS A 8 8.627 -6.843 3.752 1.00 25.00 C ATOM 120 CE LYS A 8 9.527 -8.075 3.557 1.00 25.00 C ATOM 121 NZ LYS A 8 9.060 -9.261 4.349 1.00 25.00 N ATOM 0 H LYS A 8 9.242 -3.329 5.625 1.00 25.00 H new ATOM 0 HA LYS A 8 9.611 -5.441 7.545 1.00 25.00 H new ATOM 0 HB2 LYS A 8 10.438 -5.050 4.660 1.00 25.00 H new ATOM 0 HB3 LYS A 8 10.807 -6.501 5.571 1.00 25.00 H new ATOM 0 HG2 LYS A 8 8.434 -6.992 5.903 1.00 25.00 H new ATOM 0 HG3 LYS A 8 7.962 -5.434 5.255 1.00 25.00 H new ATOM 0 HD2 LYS A 8 7.595 -7.122 3.539 1.00 25.00 H new ATOM 0 HD3 LYS A 8 8.908 -6.082 3.024 1.00 25.00 H new ATOM 0 HE2 LYS A 8 9.554 -8.337 2.499 1.00 25.00 H new ATOM 0 HE3 LYS A 8 10.547 -7.826 3.850 1.00 25.00 H new ATOM 0 HZ1 LYS A 8 9.700 -10.064 4.182 1.00 25.00 H new ATOM 0 HZ2 LYS A 8 9.059 -9.024 5.362 1.00 25.00 H new ATOM 0 HZ3 LYS A 8 8.097 -9.519 4.053 1.00 25.00 H new ATOM 135 N LYS A 9 12.094 -3.446 6.950 1.00 25.00 N ATOM 136 CA LYS A 9 13.414 -3.075 7.464 1.00 25.00 C ATOM 137 C LYS A 9 13.341 -2.878 8.978 1.00 25.00 C ATOM 138 O LYS A 9 14.124 -3.457 9.724 1.00 25.00 O ATOM 139 CB LYS A 9 13.912 -1.792 6.779 1.00 25.00 C ATOM 140 CG LYS A 9 15.409 -1.775 6.495 1.00 25.00 C ATOM 141 CD LYS A 9 15.763 -2.712 5.340 1.00 25.00 C ATOM 142 CE LYS A 9 17.253 -2.695 5.049 1.00 25.00 C ATOM 143 NZ LYS A 9 17.572 -3.749 4.039 1.00 25.00 N ATOM 0 H LYS A 9 11.657 -2.744 6.353 1.00 25.00 H new ATOM 0 HA LYS A 9 14.120 -3.876 7.245 1.00 25.00 H new ATOM 0 HB2 LYS A 9 13.374 -1.663 5.840 1.00 25.00 H new ATOM 0 HB3 LYS A 9 13.663 -0.938 7.409 1.00 25.00 H new ATOM 0 HG2 LYS A 9 15.724 -0.760 6.253 1.00 25.00 H new ATOM 0 HG3 LYS A 9 15.955 -2.074 7.390 1.00 25.00 H new ATOM 0 HD2 LYS A 9 15.450 -3.727 5.584 1.00 25.00 H new ATOM 0 HD3 LYS A 9 15.213 -2.415 4.447 1.00 25.00 H new ATOM 0 HE2 LYS A 9 17.551 -1.715 4.675 1.00 25.00 H new ATOM 0 HE3 LYS A 9 17.816 -2.871 5.966 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 18.592 -3.740 3.838 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 17.301 -4.681 4.413 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 17.045 -3.561 3.163 1.00 25.00 H new ATOM 157 N LEU A 10 12.363 -2.109 9.441 1.00 25.00 N ATOM 158 CA LEU A 10 12.188 -1.879 10.880 1.00 25.00 C ATOM 159 C LEU A 10 11.691 -3.138 11.595 1.00 25.00 C ATOM 160 O LEU A 10 11.881 -3.279 12.800 1.00 25.00 O ATOM 161 CB LEU A 10 11.305 -0.648 11.166 1.00 25.00 C ATOM 162 CG LEU A 10 9.838 -0.596 10.706 1.00 25.00 C ATOM 163 CD1 LEU A 10 8.888 -1.355 11.634 1.00 25.00 C ATOM 164 CD2 LEU A 10 9.394 0.864 10.618 1.00 25.00 C ATOM 0 H LEU A 10 11.680 -1.635 8.850 1.00 25.00 H new ATOM 0 HA LEU A 10 13.170 -1.651 11.294 1.00 25.00 H new ATOM 0 HB2 LEU A 10 11.305 -0.500 12.246 1.00 25.00 H new ATOM 0 HB3 LEU A 10 11.807 0.213 10.726 1.00 25.00 H new ATOM 0 HG LEU A 10 9.790 -1.084 9.733 1.00 25.00 H new ATOM 0 HD11 LEU A 10 7.870 -1.279 11.253 1.00 25.00 H new ATOM 0 HD12 LEU A 10 9.182 -2.404 11.677 1.00 25.00 H new ATOM 0 HD13 LEU A 10 8.934 -0.924 12.634 1.00 25.00 H new ATOM 0 HD21 LEU A 10 8.355 0.909 10.292 1.00 25.00 H new ATOM 0 HD22 LEU A 10 9.488 1.333 11.598 1.00 25.00 H new ATOM 0 HD23 LEU A 10 10.022 1.393 9.901 1.00 25.00 H new ATOM 176 N LYS A 11 11.103 -4.077 10.856 1.00 25.00 N ATOM 177 CA LYS A 11 10.688 -5.366 11.432 1.00 25.00 C ATOM 178 C LYS A 11 11.860 -6.067 12.112 1.00 25.00 C ATOM 179 O LYS A 11 11.655 -6.844 13.022 1.00 25.00 O ATOM 180 CB LYS A 11 10.067 -6.307 10.387 1.00 25.00 C ATOM 181 CG LYS A 11 9.338 -7.507 11.026 1.00 25.00 C ATOM 182 CD LYS A 11 9.030 -8.618 10.039 1.00 25.00 C ATOM 183 CE LYS A 11 8.609 -9.892 10.786 1.00 25.00 C ATOM 184 NZ LYS A 11 7.403 -9.682 11.671 1.00 25.00 N ATOM 0 H LYS A 11 10.902 -3.976 9.861 1.00 25.00 H new ATOM 0 HA LYS A 11 9.923 -5.134 12.173 1.00 25.00 H new ATOM 0 HB2 LYS A 11 9.364 -5.746 9.771 1.00 25.00 H new ATOM 0 HB3 LYS A 11 10.850 -6.674 9.723 1.00 25.00 H new ATOM 0 HG2 LYS A 11 9.951 -7.908 11.833 1.00 25.00 H new ATOM 0 HG3 LYS A 11 8.407 -7.161 11.474 1.00 25.00 H new ATOM 0 HD2 LYS A 11 8.234 -8.304 9.364 1.00 25.00 H new ATOM 0 HD3 LYS A 11 9.907 -8.821 9.424 1.00 25.00 H new ATOM 0 HE2 LYS A 11 8.390 -10.676 10.062 1.00 25.00 H new ATOM 0 HE3 LYS A 11 9.443 -10.243 11.394 1.00 25.00 H new ATOM 0 HZ1 LYS A 11 7.102 -10.594 12.070 1.00 25.00 H new ATOM 0 HZ2 LYS A 11 7.648 -9.030 12.443 1.00 25.00 H new ATOM 0 HZ3 LYS A 11 6.627 -9.277 11.110 1.00 25.00 H new ATOM 198 N LYS A 12 13.088 -5.799 11.699 1.00 25.00 N ATOM 199 CA LYS A 12 14.239 -6.403 12.379 1.00 25.00 C ATOM 200 C LYS A 12 14.236 -6.094 13.883 1.00 25.00 C ATOM 201 O LYS A 12 14.612 -6.936 14.677 1.00 25.00 O ATOM 202 CB LYS A 12 15.556 -5.942 11.742 1.00 25.00 C ATOM 203 CG LYS A 12 16.526 -7.086 11.412 1.00 25.00 C ATOM 204 CD LYS A 12 17.075 -7.781 12.671 1.00 25.00 C ATOM 205 CE LYS A 12 18.057 -8.897 12.317 1.00 25.00 C ATOM 206 NZ LYS A 12 19.293 -8.374 11.636 1.00 25.00 N ATOM 0 H LYS A 12 13.318 -5.185 10.918 1.00 25.00 H new ATOM 0 HA LYS A 12 14.154 -7.483 12.260 1.00 25.00 H new ATOM 0 HB2 LYS A 12 15.332 -5.394 10.827 1.00 25.00 H new ATOM 0 HB3 LYS A 12 16.050 -5.245 12.419 1.00 25.00 H new ATOM 0 HG2 LYS A 12 16.016 -7.821 10.789 1.00 25.00 H new ATOM 0 HG3 LYS A 12 17.358 -6.694 10.826 1.00 25.00 H new ATOM 0 HD2 LYS A 12 17.572 -7.047 13.305 1.00 25.00 H new ATOM 0 HD3 LYS A 12 16.248 -8.194 13.249 1.00 25.00 H new ATOM 0 HE2 LYS A 12 18.342 -9.429 13.225 1.00 25.00 H new ATOM 0 HE3 LYS A 12 17.564 -9.619 11.666 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 20.000 -9.134 11.567 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 19.049 -8.041 10.681 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 19.686 -7.585 12.188 1.00 25.00 H new ATOM 220 N ILE A 13 13.783 -4.907 14.261 1.00 25.00 N ATOM 221 CA ILE A 13 13.686 -4.524 15.672 1.00 25.00 C ATOM 222 C ILE A 13 12.543 -5.311 16.330 1.00 25.00 C ATOM 223 O ILE A 13 12.653 -5.767 17.457 1.00 25.00 O ATOM 224 CB ILE A 13 13.398 -2.989 15.813 1.00 25.00 C ATOM 225 CG1 ILE A 13 14.483 -2.169 15.076 1.00 25.00 C ATOM 226 CG2 ILE A 13 13.335 -2.577 17.306 1.00 25.00 C ATOM 227 CD1 ILE A 13 14.139 -0.678 14.898 1.00 25.00 C ATOM 0 H ILE A 13 13.474 -4.185 13.610 1.00 25.00 H new ATOM 0 HA ILE A 13 14.634 -4.750 16.161 1.00 25.00 H new ATOM 0 HB ILE A 13 12.430 -2.779 15.358 1.00 25.00 H new ATOM 0 HG12 ILE A 13 15.420 -2.250 15.627 1.00 25.00 H new ATOM 0 HG13 ILE A 13 14.651 -2.611 14.094 1.00 25.00 H new ATOM 0 HG21 ILE A 13 13.134 -1.508 17.380 1.00 25.00 H new ATOM 0 HG22 ILE A 13 12.539 -3.131 17.803 1.00 25.00 H new ATOM 0 HG23 ILE A 13 14.288 -2.801 17.786 1.00 25.00 H new ATOM 0 HD11 ILE A 13 14.952 -0.177 14.372 1.00 25.00 H new ATOM 0 HD12 ILE A 13 13.220 -0.583 14.319 1.00 25.00 H new ATOM 0 HD13 ILE A 13 14.001 -0.217 15.876 1.00 25.00 H new ATOM 239 N ILE A 14 11.456 -5.478 15.591 1.00 25.00 N ATOM 240 CA ILE A 14 10.262 -6.202 16.064 1.00 25.00 C ATOM 241 C ILE A 14 10.617 -7.676 16.308 1.00 25.00 C ATOM 242 O ILE A 14 10.069 -8.337 17.182 1.00 25.00 O ATOM 243 CB ILE A 14 9.104 -6.087 14.994 1.00 25.00 C ATOM 244 CG1 ILE A 14 8.751 -4.598 14.785 1.00 25.00 C ATOM 245 CG2 ILE A 14 7.840 -6.893 15.410 1.00 25.00 C ATOM 246 CD1 ILE A 14 7.629 -4.323 13.754 1.00 25.00 C ATOM 0 H ILE A 14 11.367 -5.118 14.641 1.00 25.00 H new ATOM 0 HA ILE A 14 9.918 -5.760 16.999 1.00 25.00 H new ATOM 0 HB ILE A 14 9.461 -6.519 14.059 1.00 25.00 H new ATOM 0 HG12 ILE A 14 8.453 -4.174 15.744 1.00 25.00 H new ATOM 0 HG13 ILE A 14 9.650 -4.069 14.469 1.00 25.00 H new ATOM 0 HG21 ILE A 14 7.071 -6.784 14.645 1.00 25.00 H new ATOM 0 HG22 ILE A 14 8.099 -7.946 15.517 1.00 25.00 H new ATOM 0 HG23 ILE A 14 7.463 -6.514 16.360 1.00 25.00 H new ATOM 0 HD11 ILE A 14 7.457 -3.249 13.681 1.00 25.00 H new ATOM 0 HD12 ILE A 14 7.927 -4.710 12.780 1.00 25.00 H new ATOM 0 HD13 ILE A 14 6.711 -4.816 14.075 1.00 25.00 H new ATOM 258 N ALA A 15 11.549 -8.172 15.512 1.00 25.00 N ATOM 259 CA ALA A 15 12.005 -9.556 15.578 1.00 25.00 C ATOM 260 C ALA A 15 13.149 -9.768 16.586 1.00 25.00 C ATOM 261 O ALA A 15 13.720 -10.864 16.653 1.00 25.00 O ATOM 262 CB ALA A 15 12.452 -10.006 14.177 1.00 25.00 C ATOM 0 H ALA A 15 12.018 -7.621 14.793 1.00 25.00 H new ATOM 0 HA ALA A 15 11.167 -10.159 15.928 1.00 25.00 H new ATOM 0 HB1 ALA A 15 12.794 -11.040 14.219 1.00 25.00 H new ATOM 0 HB2 ALA A 15 11.613 -9.929 13.485 1.00 25.00 H new ATOM 0 HB3 ALA A 15 13.266 -9.368 13.832 1.00 25.00 H new