USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 113 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 98:sc= 1.34 USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 2 8.063 0.965 -0.142 1.00 0.00 N ATOM 23 CA LEU A 2 7.052 1.961 -0.595 1.00 0.00 C ATOM 24 C LEU A 2 5.861 1.244 -1.229 1.00 0.00 C ATOM 25 O LEU A 2 4.732 1.398 -0.806 1.00 0.00 O ATOM 26 CB LEU A 2 7.776 2.818 -1.633 1.00 0.00 C ATOM 27 CG LEU A 2 8.979 3.503 -0.983 1.00 0.00 C ATOM 28 CD1 LEU A 2 9.705 4.354 -2.026 1.00 0.00 C ATOM 29 CD2 LEU A 2 8.496 4.400 0.160 1.00 0.00 C ATOM 0 HA LEU A 2 6.664 2.562 0.227 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.105 2.197 -2.467 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.096 3.565 -2.041 1.00 0.00 H new ATOM 0 HG LEU A 2 9.661 2.748 -0.591 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.563 4.843 -1.564 1.00 0.00 H new ATOM 0 HD12 LEU A 2 10.047 3.717 -2.842 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.024 5.110 -2.417 1.00 0.00 H new ATOM 0 HD21 LEU A 2 9.352 4.889 0.625 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.815 5.155 -0.233 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.976 3.795 0.903 1.00 0.00 H new ATOM 41 N GLY A 3 6.104 0.458 -2.241 1.00 0.00 N ATOM 42 CA GLY A 3 4.987 -0.274 -2.901 1.00 0.00 C ATOM 43 C GLY A 3 4.167 -1.005 -1.838 1.00 0.00 C ATOM 44 O GLY A 3 2.959 -1.100 -1.927 1.00 0.00 O ATOM 0 H GLY A 3 7.028 0.291 -2.640 1.00 0.00 H new ATOM 0 HA2 GLY A 3 4.354 0.423 -3.450 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.381 -0.986 -3.626 1.00 0.00 H new ATOM 48 N LYS A 4 4.816 -1.523 -0.831 1.00 0.00 N ATOM 49 CA LYS A 4 4.076 -2.247 0.241 1.00 0.00 C ATOM 50 C LYS A 4 3.072 -1.307 0.914 1.00 0.00 C ATOM 51 O LYS A 4 2.011 -1.717 1.340 1.00 0.00 O ATOM 52 CB LYS A 4 5.150 -2.685 1.236 1.00 0.00 C ATOM 53 CG LYS A 4 6.065 -3.720 0.578 1.00 0.00 C ATOM 54 CD LYS A 4 5.482 -5.121 0.780 1.00 0.00 C ATOM 55 CE LYS A 4 6.411 -5.937 1.680 1.00 0.00 C ATOM 56 NZ LYS A 4 7.496 -6.418 0.779 1.00 0.00 N ATOM 0 H LYS A 4 5.827 -1.476 -0.704 1.00 0.00 H new ATOM 0 HA LYS A 4 3.510 -3.094 -0.146 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.733 -1.823 1.561 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.685 -3.109 2.126 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.166 -3.507 -0.486 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.064 -3.665 1.011 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.491 -5.053 1.229 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.362 -5.618 -0.182 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.812 -5.327 2.490 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.882 -6.771 2.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 8.174 -6.987 1.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.086 -7.001 0.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.987 -5.602 0.360 1.00 0.00 H new ATOM 70 N ILE A 5 3.402 -0.050 1.010 1.00 0.00 N ATOM 71 CA ILE A 5 2.470 0.920 1.652 1.00 0.00 C ATOM 72 C ILE A 5 1.275 1.187 0.736 1.00 0.00 C ATOM 73 O ILE A 5 0.133 1.057 1.130 1.00 0.00 O ATOM 74 CB ILE A 5 3.293 2.193 1.844 1.00 0.00 C ATOM 75 CG1 ILE A 5 4.427 1.921 2.836 1.00 0.00 C ATOM 76 CG2 ILE A 5 2.396 3.304 2.390 1.00 0.00 C ATOM 77 CD1 ILE A 5 5.257 3.192 3.025 1.00 0.00 C ATOM 0 H ILE A 5 4.278 0.349 0.672 1.00 0.00 H new ATOM 0 HA ILE A 5 2.071 0.548 2.595 1.00 0.00 H new ATOM 0 HB ILE A 5 3.712 2.502 0.886 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.017 1.596 3.792 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.059 1.113 2.469 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.984 4.212 2.527 1.00 0.00 H new ATOM 0 HG22 ILE A 5 1.587 3.498 1.685 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.977 2.995 3.348 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.064 2.998 3.731 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.679 3.497 2.067 1.00 0.00 H new ATOM 0 HD13 ILE A 5 4.621 3.988 3.411 1.00 0.00 H new ATOM 89 N TRP A 6 1.533 1.560 -0.484 1.00 0.00 N ATOM 90 CA TRP A 6 0.423 1.837 -1.436 1.00 0.00 C ATOM 91 C TRP A 6 -0.452 0.594 -1.610 1.00 0.00 C ATOM 92 O TRP A 6 -1.632 0.686 -1.883 1.00 0.00 O ATOM 93 CB TRP A 6 1.129 2.190 -2.741 1.00 0.00 C ATOM 94 CG TRP A 6 2.183 3.209 -2.460 1.00 0.00 C ATOM 95 CD1 TRP A 6 2.111 4.146 -1.492 1.00 0.00 C ATOM 96 CD2 TRP A 6 3.467 3.396 -3.119 1.00 0.00 C ATOM 97 NE1 TRP A 6 3.269 4.899 -1.514 1.00 0.00 N ATOM 98 CE2 TRP A 6 4.135 4.479 -2.503 1.00 0.00 C ATOM 99 CE3 TRP A 6 4.107 2.740 -4.182 1.00 0.00 C ATOM 100 CZ2 TRP A 6 5.397 4.897 -2.927 1.00 0.00 C ATOM 101 CZ3 TRP A 6 5.378 3.156 -4.614 1.00 0.00 C ATOM 102 CH2 TRP A 6 6.020 4.234 -3.988 1.00 0.00 C ATOM 0 H TRP A 6 2.471 1.686 -0.866 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.238 2.633 -1.094 1.00 0.00 H new ATOM 0 HB2 TRP A 6 1.575 1.298 -3.182 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.412 2.579 -3.464 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.284 4.285 -0.812 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.461 5.672 -0.876 1.00 0.00 H new ATOM 0 HE3 TRP A 6 3.619 1.910 -4.671 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 5.888 5.726 -2.439 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 5.862 2.643 -5.432 1.00 0.00 H new ATOM 0 HH2 TRP A 6 6.995 4.552 -4.326 1.00 0.00 H new ATOM 113 N LYS A 7 0.118 -0.568 -1.453 1.00 0.00 N ATOM 114 CA LYS A 7 -0.682 -1.817 -1.608 1.00 0.00 C ATOM 115 C LYS A 7 -1.431 -2.127 -0.309 1.00 0.00 C ATOM 116 O LYS A 7 -2.405 -2.852 -0.301 1.00 0.00 O ATOM 117 CB LYS A 7 0.344 -2.911 -1.909 1.00 0.00 C ATOM 118 CG LYS A 7 -0.362 -4.115 -2.533 1.00 0.00 C ATOM 119 CD LYS A 7 -1.067 -3.683 -3.821 1.00 0.00 C ATOM 120 CE LYS A 7 -1.281 -4.902 -4.721 1.00 0.00 C ATOM 121 NZ LYS A 7 -1.893 -4.359 -5.966 1.00 0.00 N ATOM 0 H LYS A 7 1.102 -0.708 -1.224 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.431 -1.733 -2.396 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.107 -2.531 -2.588 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.853 -3.209 -0.992 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.360 -4.902 -2.748 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.086 -4.529 -1.831 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.025 -3.219 -3.586 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.470 -2.934 -4.341 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.338 -5.407 -4.932 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.935 -5.633 -4.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.070 -5.137 -6.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.792 -3.890 -5.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.245 -3.671 -6.400 1.00 0.00 H new ATOM 135 N GLY A 8 -0.984 -1.581 0.789 1.00 0.00 N ATOM 136 CA GLY A 8 -1.671 -1.844 2.085 1.00 0.00 C ATOM 137 C GLY A 8 -2.841 -0.872 2.252 1.00 0.00 C ATOM 138 O GLY A 8 -3.837 -1.185 2.873 1.00 0.00 O ATOM 0 H GLY A 8 -0.173 -0.965 0.844 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.032 -2.872 2.115 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.969 -1.729 2.911 1.00 0.00 H new ATOM 142 N ILE A 9 -2.728 0.306 1.703 1.00 0.00 N ATOM 143 CA ILE A 9 -3.835 1.298 1.831 1.00 0.00 C ATOM 144 C ILE A 9 -4.988 0.924 0.899 1.00 0.00 C ATOM 145 O ILE A 9 -6.147 1.059 1.241 1.00 0.00 O ATOM 146 CB ILE A 9 -3.223 2.634 1.415 1.00 0.00 C ATOM 147 CG1 ILE A 9 -2.117 3.017 2.402 1.00 0.00 C ATOM 148 CG2 ILE A 9 -4.305 3.716 1.420 1.00 0.00 C ATOM 149 CD1 ILE A 9 -2.742 3.400 3.745 1.00 0.00 C ATOM 0 H ILE A 9 -1.918 0.625 1.172 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.241 1.334 2.842 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.803 2.544 0.413 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.428 2.183 2.534 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.536 3.851 2.008 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.868 4.669 1.123 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.094 3.445 0.719 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.725 3.806 2.422 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.955 3.673 4.448 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.413 4.247 3.605 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.304 2.553 4.140 1.00 0.00 H new ATOM 161 N LYS A 10 -4.680 0.454 -0.276 1.00 0.00 N ATOM 162 CA LYS A 10 -5.756 0.069 -1.233 1.00 0.00 C ATOM 163 C LYS A 10 -6.422 -1.233 -0.781 1.00 0.00 C ATOM 164 O LYS A 10 -7.557 -1.510 -1.117 1.00 0.00 O ATOM 165 CB LYS A 10 -5.046 -0.127 -2.572 1.00 0.00 C ATOM 166 CG LYS A 10 -5.060 1.186 -3.357 1.00 0.00 C ATOM 167 CD LYS A 10 -4.085 1.091 -4.531 1.00 0.00 C ATOM 168 CE LYS A 10 -4.597 1.950 -5.691 1.00 0.00 C ATOM 169 NZ LYS A 10 -3.435 2.080 -6.613 1.00 0.00 N ATOM 0 H LYS A 10 -3.728 0.319 -0.617 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.541 0.822 -1.297 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.019 -0.452 -2.406 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.540 -0.911 -3.146 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.066 1.393 -3.722 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.781 2.014 -2.705 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.095 1.429 -4.224 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.983 0.054 -4.850 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.445 1.478 -6.188 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.935 2.925 -5.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.707 2.657 -7.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.646 2.538 -6.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.140 1.136 -6.935 1.00 0.00 H new ATOM 183 N SER A 11 -5.728 -2.032 -0.019 1.00 0.00 N ATOM 184 CA SER A 11 -6.324 -3.315 0.455 1.00 0.00 C ATOM 185 C SER A 11 -7.309 -3.048 1.596 1.00 0.00 C ATOM 186 O SER A 11 -8.175 -3.850 1.882 1.00 0.00 O ATOM 187 CB SER A 11 -5.139 -4.144 0.951 1.00 0.00 C ATOM 188 OG SER A 11 -4.417 -4.645 -0.166 1.00 0.00 O ATOM 0 H SER A 11 -4.775 -1.853 0.296 1.00 0.00 H new ATOM 0 HA SER A 11 -6.879 -3.829 -0.330 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.488 -3.532 1.575 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.491 -4.969 1.571 1.00 0.00 H new ATOM 0 HG SER A 11 -3.648 -4.065 -0.345 1.00 0.00 H new ATOM 194 N LEU A 12 -7.184 -1.925 2.249 1.00 0.00 N ATOM 195 CA LEU A 12 -8.114 -1.607 3.371 1.00 0.00 C ATOM 196 C LEU A 12 -9.394 -0.964 2.829 1.00 0.00 C ATOM 197 O LEU A 12 -10.439 -1.023 3.447 1.00 0.00 O ATOM 198 CB LEU A 12 -7.350 -0.619 4.252 1.00 0.00 C ATOM 199 CG LEU A 12 -6.976 -1.297 5.571 1.00 0.00 C ATOM 200 CD1 LEU A 12 -8.249 -1.692 6.322 1.00 0.00 C ATOM 201 CD2 LEU A 12 -6.146 -2.550 5.281 1.00 0.00 C ATOM 0 H LEU A 12 -6.479 -1.214 2.055 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.414 -2.497 3.924 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.451 -0.277 3.739 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.962 0.262 4.444 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.394 -0.607 6.182 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.982 -2.175 7.262 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.841 -0.801 6.528 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -8.832 -2.382 5.712 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.878 -3.035 6.220 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.729 -3.239 4.670 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.239 -2.270 4.746 1.00 0.00 H new ATOM 213 N PHE A 13 -9.320 -0.352 1.680 1.00 0.00 N ATOM 214 CA PHE A 13 -10.532 0.293 1.098 1.00 0.00 C ATOM 215 C PHE A 13 -11.688 -0.709 1.038 1.00 0.00 C ATOM 216 O PHE A 13 -11.594 -1.800 1.564 1.00 0.00 O ATOM 217 CB PHE A 13 -10.116 0.717 -0.311 1.00 0.00 C ATOM 218 CG PHE A 13 -10.350 2.199 -0.481 1.00 0.00 C ATOM 219 CD1 PHE A 13 -11.512 2.788 0.029 1.00 0.00 C ATOM 220 CD2 PHE A 13 -9.402 2.984 -1.150 1.00 0.00 C ATOM 221 CE1 PHE A 13 -11.728 4.162 -0.130 1.00 0.00 C ATOM 222 CE2 PHE A 13 -9.618 4.358 -1.308 1.00 0.00 C ATOM 223 CZ PHE A 13 -10.781 4.947 -0.798 1.00 0.00 C ATOM 0 H PHE A 13 -8.473 -0.270 1.118 1.00 0.00 H new ATOM 0 HA PHE A 13 -10.876 1.138 1.694 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -9.065 0.483 -0.477 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -10.688 0.160 -1.053 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -12.242 2.183 0.545 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.505 2.529 -1.544 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -12.626 4.616 0.263 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.887 4.964 -1.823 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.948 6.007 -0.920 1.00 0.00 H new