USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 114 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -94:sc= -0.203 (180deg=-1.21) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 40 N GLY A 3 6.597 -0.796 1.069 1.00 0.00 N ATOM 41 CA GLY A 3 5.209 -1.281 1.311 1.00 0.00 C ATOM 42 C GLY A 3 4.574 -1.696 -0.016 1.00 0.00 C ATOM 43 O GLY A 3 3.814 -0.957 -0.611 1.00 0.00 O ATOM 0 HA2 GLY A 3 5.223 -2.126 1.999 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.615 -0.497 1.781 1.00 0.00 H new ATOM 47 N LYS A 4 4.881 -2.873 -0.485 1.00 0.00 N ATOM 48 CA LYS A 4 4.298 -3.340 -1.774 1.00 0.00 C ATOM 49 C LYS A 4 2.822 -3.701 -1.589 1.00 0.00 C ATOM 50 O LYS A 4 2.106 -3.933 -2.543 1.00 0.00 O ATOM 51 CB LYS A 4 5.113 -4.579 -2.145 1.00 0.00 C ATOM 52 CG LYS A 4 4.867 -5.681 -1.112 1.00 0.00 C ATOM 53 CD LYS A 4 6.086 -6.603 -1.049 1.00 0.00 C ATOM 54 CE LYS A 4 5.652 -8.044 -1.328 1.00 0.00 C ATOM 55 NZ LYS A 4 6.657 -8.890 -0.628 1.00 0.00 N ATOM 0 H LYS A 4 5.512 -3.533 -0.030 1.00 0.00 H new ATOM 0 HA LYS A 4 4.340 -2.575 -2.550 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.832 -4.928 -3.139 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.174 -4.332 -2.183 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.680 -5.241 -0.133 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.979 -6.253 -1.379 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.831 -6.289 -1.780 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.555 -6.537 -0.067 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.646 -8.233 -0.953 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.637 -8.252 -2.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 6.427 -9.894 -0.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.604 -8.693 -1.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.643 -8.675 0.389 1.00 0.00 H new ATOM 69 N ILE A 5 2.361 -3.749 -0.370 1.00 0.00 N ATOM 70 CA ILE A 5 0.931 -4.094 -0.127 1.00 0.00 C ATOM 71 C ILE A 5 0.282 -3.041 0.775 1.00 0.00 C ATOM 72 O ILE A 5 -0.903 -3.080 1.038 1.00 0.00 O ATOM 73 CB ILE A 5 0.963 -5.453 0.572 1.00 0.00 C ATOM 74 CG1 ILE A 5 1.815 -5.353 1.840 1.00 0.00 C ATOM 75 CG2 ILE A 5 1.570 -6.496 -0.368 1.00 0.00 C ATOM 76 CD1 ILE A 5 1.008 -5.856 3.038 1.00 0.00 C ATOM 0 H ILE A 5 2.912 -3.564 0.468 1.00 0.00 H new ATOM 0 HA ILE A 5 0.351 -4.125 -1.049 1.00 0.00 H new ATOM 0 HB ILE A 5 -0.052 -5.750 0.837 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.725 -5.943 1.727 1.00 0.00 H new ATOM 0 HG13 ILE A 5 2.123 -4.320 2.003 1.00 0.00 H new ATOM 0 HG21 ILE A 5 1.593 -7.465 0.130 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.965 -6.567 -1.272 1.00 0.00 H new ATOM 0 HG23 ILE A 5 2.585 -6.200 -0.633 1.00 0.00 H new ATOM 0 HD11 ILE A 5 1.614 -5.785 3.941 1.00 0.00 H new ATOM 0 HD12 ILE A 5 0.111 -5.247 3.154 1.00 0.00 H new ATOM 0 HD13 ILE A 5 0.722 -6.895 2.874 1.00 0.00 H new ATOM 88 N TRP A 6 1.050 -2.100 1.251 1.00 0.00 N ATOM 89 CA TRP A 6 0.477 -1.045 2.136 1.00 0.00 C ATOM 90 C TRP A 6 0.083 0.180 1.307 1.00 0.00 C ATOM 91 O TRP A 6 -0.706 1.001 1.730 1.00 0.00 O ATOM 92 CB TRP A 6 1.601 -0.697 3.112 1.00 0.00 C ATOM 93 CG TRP A 6 1.078 0.213 4.177 1.00 0.00 C ATOM 94 CD1 TRP A 6 1.563 1.445 4.452 1.00 0.00 C ATOM 95 CD2 TRP A 6 -0.016 -0.014 5.111 1.00 0.00 C ATOM 96 NE1 TRP A 6 0.836 1.989 5.495 1.00 0.00 N ATOM 97 CE2 TRP A 6 -0.148 1.128 5.936 1.00 0.00 C ATOM 98 CE3 TRP A 6 -0.898 -1.089 5.321 1.00 0.00 C ATOM 99 CZ2 TRP A 6 -1.121 1.201 6.934 1.00 0.00 C ATOM 100 CZ3 TRP A 6 -1.878 -1.019 6.325 1.00 0.00 C ATOM 101 CH2 TRP A 6 -1.989 0.124 7.129 1.00 0.00 C ATOM 0 H TRP A 6 2.049 -2.015 1.066 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.422 -1.379 2.654 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.001 -1.606 3.561 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.422 -0.216 2.580 1.00 0.00 H new ATOM 0 HD1 TRP A 6 2.384 1.926 3.941 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.006 2.914 5.890 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.821 -1.974 4.707 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -1.202 2.084 7.551 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -2.550 -1.851 6.478 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -2.745 0.172 7.899 1.00 0.00 H new ATOM 112 N LYS A 7 0.626 0.306 0.128 1.00 0.00 N ATOM 113 CA LYS A 7 0.281 1.476 -0.730 1.00 0.00 C ATOM 114 C LYS A 7 -1.133 1.318 -1.296 1.00 0.00 C ATOM 115 O LYS A 7 -1.880 2.274 -1.374 1.00 0.00 O ATOM 116 CB LYS A 7 1.314 1.459 -1.856 1.00 0.00 C ATOM 117 CG LYS A 7 2.534 2.284 -1.443 1.00 0.00 C ATOM 118 CD LYS A 7 3.647 2.104 -2.476 1.00 0.00 C ATOM 119 CE LYS A 7 3.572 3.229 -3.511 1.00 0.00 C ATOM 120 NZ LYS A 7 4.979 3.442 -3.950 1.00 0.00 N ATOM 0 H LYS A 7 1.293 -0.349 -0.279 1.00 0.00 H new ATOM 0 HA LYS A 7 0.298 2.414 -0.176 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.612 0.434 -2.074 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.879 1.866 -2.769 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.264 3.337 -1.364 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.882 1.970 -0.459 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.619 2.113 -1.983 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.548 1.136 -2.968 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.934 2.952 -4.350 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.152 4.137 -3.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.010 4.200 -4.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.561 3.712 -3.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.350 2.563 -4.364 1.00 0.00 H new ATOM 134 N PRO A 8 -1.453 0.110 -1.675 1.00 0.00 N ATOM 135 CA PRO A 8 -2.808 -0.132 -2.239 1.00 0.00 C ATOM 136 C PRO A 8 -3.811 -0.421 -1.118 1.00 0.00 C ATOM 137 O PRO A 8 -4.933 0.044 -1.144 1.00 0.00 O ATOM 138 CB PRO A 8 -2.626 -1.356 -3.130 1.00 0.00 C ATOM 139 CG PRO A 8 -1.443 -2.067 -2.567 1.00 0.00 C ATOM 140 CD PRO A 8 -0.554 -1.022 -1.949 1.00 0.00 C ATOM 0 HA PRO A 8 -3.197 0.727 -2.785 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.512 -1.991 -3.116 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.457 -1.068 -4.168 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.752 -2.800 -1.822 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.913 -2.611 -3.348 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -0.087 -1.388 -1.035 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.251 -0.735 -2.625 1.00 0.00 H new ATOM 148 N ILE A 9 -3.417 -1.184 -0.135 1.00 0.00 N ATOM 149 CA ILE A 9 -4.354 -1.497 0.982 1.00 0.00 C ATOM 150 C ILE A 9 -4.954 -0.203 1.542 1.00 0.00 C ATOM 151 O ILE A 9 -6.081 -0.176 1.995 1.00 0.00 O ATOM 152 CB ILE A 9 -3.493 -2.205 2.032 1.00 0.00 C ATOM 153 CG1 ILE A 9 -3.329 -3.676 1.640 1.00 0.00 C ATOM 154 CG2 ILE A 9 -4.169 -2.121 3.403 1.00 0.00 C ATOM 155 CD1 ILE A 9 -2.440 -4.382 2.666 1.00 0.00 C ATOM 0 H ILE A 9 -2.490 -1.603 -0.057 1.00 0.00 H new ATOM 0 HA ILE A 9 -5.192 -2.118 0.665 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.517 -1.722 2.082 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.304 -4.161 1.593 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.887 -3.751 0.647 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.551 -2.627 4.145 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.292 -1.075 3.685 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -5.146 -2.601 3.357 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.323 -5.429 2.387 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.462 -3.902 2.691 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.901 -4.318 3.652 1.00 0.00 H new ATOM 167 N LYS A 10 -4.212 0.870 1.509 1.00 0.00 N ATOM 168 CA LYS A 10 -4.745 2.159 2.036 1.00 0.00 C ATOM 169 C LYS A 10 -5.360 2.977 0.898 1.00 0.00 C ATOM 170 O LYS A 10 -6.239 3.789 1.109 1.00 0.00 O ATOM 171 CB LYS A 10 -3.531 2.883 2.621 1.00 0.00 C ATOM 172 CG LYS A 10 -3.926 4.309 3.011 1.00 0.00 C ATOM 173 CD LYS A 10 -3.770 5.232 1.801 1.00 0.00 C ATOM 174 CE LYS A 10 -3.551 6.669 2.279 1.00 0.00 C ATOM 175 NZ LYS A 10 -2.191 6.670 2.887 1.00 0.00 N ATOM 0 H LYS A 10 -3.262 0.910 1.141 1.00 0.00 H new ATOM 0 HA LYS A 10 -5.526 2.010 2.781 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.160 2.346 3.494 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.721 2.905 1.892 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.957 4.328 3.365 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.300 4.659 3.832 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.927 4.909 1.190 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.659 5.178 1.172 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.613 7.374 1.450 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.308 6.963 3.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.269 6.507 3.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.619 5.915 2.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.735 7.589 2.716 1.00 0.00 H new ATOM 189 N LYS A 11 -4.904 2.769 -0.306 1.00 0.00 N ATOM 190 CA LYS A 11 -5.461 3.534 -1.458 1.00 0.00 C ATOM 191 C LYS A 11 -6.787 2.918 -1.912 1.00 0.00 C ATOM 192 O LYS A 11 -7.472 3.452 -2.761 1.00 0.00 O ATOM 193 CB LYS A 11 -4.408 3.412 -2.560 1.00 0.00 C ATOM 194 CG LYS A 11 -3.452 4.605 -2.489 1.00 0.00 C ATOM 195 CD LYS A 11 -3.665 5.504 -3.708 1.00 0.00 C ATOM 196 CE LYS A 11 -4.518 6.711 -3.310 1.00 0.00 C ATOM 197 NZ LYS A 11 -4.472 7.620 -4.489 1.00 0.00 N ATOM 0 H LYS A 11 -4.169 2.102 -0.543 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.666 4.574 -1.203 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.853 2.481 -2.446 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.891 3.377 -3.537 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.626 5.170 -1.573 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.420 4.256 -2.457 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.704 5.838 -4.099 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.156 4.945 -4.504 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.541 6.413 -3.081 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.121 7.199 -2.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.035 8.472 -4.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.486 7.892 -4.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.863 7.131 -5.320 1.00 0.00 H new ATOM 211 N LEU A 12 -7.153 1.797 -1.353 1.00 0.00 N ATOM 212 CA LEU A 12 -8.435 1.149 -1.754 1.00 0.00 C ATOM 213 C LEU A 12 -8.758 -0.016 -0.814 1.00 0.00 C ATOM 214 O LEU A 12 -9.221 -1.057 -1.237 1.00 0.00 O ATOM 215 CB LEU A 12 -8.192 0.639 -3.175 1.00 0.00 C ATOM 216 CG LEU A 12 -7.156 -0.485 -3.145 1.00 0.00 C ATOM 217 CD1 LEU A 12 -7.717 -1.717 -3.857 1.00 0.00 C ATOM 218 CD2 LEU A 12 -5.882 -0.023 -3.855 1.00 0.00 C ATOM 0 H LEU A 12 -6.621 1.302 -0.637 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.278 1.838 -1.705 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -9.125 0.276 -3.607 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.842 1.453 -3.810 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.925 -0.738 -2.110 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.978 -2.518 -3.835 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.625 -2.047 -3.352 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.949 -1.465 -4.892 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.143 -0.824 -3.834 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.113 0.230 -4.890 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.481 0.854 -3.348 1.00 0.00 H new ATOM 230 N PHE A 13 -8.519 0.150 0.458 1.00 0.00 N ATOM 231 CA PHE A 13 -8.814 -0.949 1.422 1.00 0.00 C ATOM 232 C PHE A 13 -8.487 -0.503 2.849 1.00 0.00 C ATOM 233 O PHE A 13 -7.986 -1.273 3.644 1.00 0.00 O ATOM 234 CB PHE A 13 -7.904 -2.102 0.998 1.00 0.00 C ATOM 235 CG PHE A 13 -8.565 -3.416 1.340 1.00 0.00 C ATOM 236 CD1 PHE A 13 -9.444 -4.015 0.430 1.00 0.00 C ATOM 237 CD2 PHE A 13 -8.299 -4.035 2.567 1.00 0.00 C ATOM 238 CE1 PHE A 13 -10.057 -5.234 0.747 1.00 0.00 C ATOM 239 CE2 PHE A 13 -8.911 -5.253 2.884 1.00 0.00 C ATOM 240 CZ PHE A 13 -9.790 -5.853 1.975 1.00 0.00 C ATOM 0 H PHE A 13 -8.132 0.998 0.872 1.00 0.00 H new ATOM 0 HA PHE A 13 -9.866 -1.235 1.413 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.707 -2.049 -0.073 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.941 -2.024 1.503 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -9.650 -3.537 -0.517 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.621 -3.572 3.269 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.735 -5.696 0.045 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.705 -5.730 3.831 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.262 -6.793 2.220 1.00 0.00 H new