USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=2 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+ -121:sc= -0.081 (180deg=-0.69) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 2 8.069 0.506 -0.476 1.00 0.00 N ATOM 23 CA LEU A 2 7.166 1.577 -0.988 1.00 0.00 C ATOM 24 C LEU A 2 5.883 0.962 -1.552 1.00 0.00 C ATOM 25 O LEU A 2 4.789 1.381 -1.233 1.00 0.00 O ATOM 26 CB LEU A 2 7.961 2.270 -2.094 1.00 0.00 C ATOM 27 CG LEU A 2 9.300 2.752 -1.534 1.00 0.00 C ATOM 28 CD1 LEU A 2 10.275 3.003 -2.686 1.00 0.00 C ATOM 29 CD2 LEU A 2 9.087 4.052 -0.755 1.00 0.00 C ATOM 0 HA LEU A 2 6.866 2.274 -0.205 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.128 1.582 -2.923 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.395 3.114 -2.489 1.00 0.00 H new ATOM 0 HG LEU A 2 9.711 1.992 -0.870 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.229 3.347 -2.287 1.00 0.00 H new ATOM 0 HD12 LEU A 2 10.426 2.078 -3.243 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.865 3.763 -3.351 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.041 4.397 -0.355 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.676 4.812 -1.420 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.392 3.875 0.066 1.00 0.00 H new ATOM 41 N GLY A 3 6.010 -0.032 -2.390 1.00 0.00 N ATOM 42 CA GLY A 3 4.798 -0.672 -2.974 1.00 0.00 C ATOM 43 C GLY A 3 3.918 -1.218 -1.849 1.00 0.00 C ATOM 44 O GLY A 3 2.706 -1.199 -1.931 1.00 0.00 O ATOM 0 H GLY A 3 6.900 -0.427 -2.694 1.00 0.00 H new ATOM 0 HA2 GLY A 3 4.241 0.053 -3.567 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.088 -1.479 -3.647 1.00 0.00 H new ATOM 48 N LYS A 4 4.517 -1.702 -0.795 1.00 0.00 N ATOM 49 CA LYS A 4 3.712 -2.246 0.335 1.00 0.00 C ATOM 50 C LYS A 4 2.816 -1.151 0.916 1.00 0.00 C ATOM 51 O LYS A 4 1.750 -1.417 1.436 1.00 0.00 O ATOM 52 CB LYS A 4 4.740 -2.707 1.370 1.00 0.00 C ATOM 53 CG LYS A 4 5.288 -4.078 0.970 1.00 0.00 C ATOM 54 CD LYS A 4 4.130 -5.065 0.815 1.00 0.00 C ATOM 55 CE LYS A 4 4.499 -6.393 1.479 1.00 0.00 C ATOM 56 NZ LYS A 4 3.212 -6.935 1.996 1.00 0.00 N ATOM 0 H LYS A 4 5.528 -1.744 -0.668 1.00 0.00 H new ATOM 0 HA LYS A 4 3.058 -3.060 0.024 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.553 -1.984 1.437 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.279 -2.761 2.356 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.842 -4.001 0.034 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.987 -4.437 1.726 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.227 -4.657 1.270 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.911 -5.223 -0.241 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.957 -7.077 0.765 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.217 -6.245 2.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.383 -7.847 2.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.802 -6.265 2.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.550 -7.072 1.205 1.00 0.00 H new ATOM 70 N ILE A 5 3.240 0.079 0.829 1.00 0.00 N ATOM 71 CA ILE A 5 2.412 1.193 1.374 1.00 0.00 C ATOM 72 C ILE A 5 1.295 1.545 0.390 1.00 0.00 C ATOM 73 O ILE A 5 0.129 1.543 0.729 1.00 0.00 O ATOM 74 CB ILE A 5 3.379 2.366 1.531 1.00 0.00 C ATOM 75 CG1 ILE A 5 4.387 2.050 2.639 1.00 0.00 C ATOM 76 CG2 ILE A 5 2.597 3.628 1.898 1.00 0.00 C ATOM 77 CD1 ILE A 5 3.660 1.974 3.983 1.00 0.00 C ATOM 0 H ILE A 5 4.123 0.362 0.405 1.00 0.00 H new ATOM 0 HA ILE A 5 1.935 0.932 2.319 1.00 0.00 H new ATOM 0 HB ILE A 5 3.909 2.528 0.592 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.888 1.105 2.431 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.159 2.819 2.674 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.287 4.464 2.010 1.00 0.00 H new ATOM 0 HG22 ILE A 5 1.879 3.853 1.110 1.00 0.00 H new ATOM 0 HG23 ILE A 5 2.067 3.467 2.837 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.377 1.749 4.772 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.179 2.930 4.191 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.905 1.189 3.944 1.00 0.00 H new ATOM 89 N TRP A 6 1.649 1.846 -0.826 1.00 0.00 N ATOM 90 CA TRP A 6 0.619 2.200 -1.842 1.00 0.00 C ATOM 91 C TRP A 6 -0.336 1.024 -2.059 1.00 0.00 C ATOM 92 O TRP A 6 -1.518 1.203 -2.277 1.00 0.00 O ATOM 93 CB TRP A 6 1.422 2.483 -3.109 1.00 0.00 C ATOM 94 CG TRP A 6 2.562 3.387 -2.775 1.00 0.00 C ATOM 95 CD1 TRP A 6 3.865 3.096 -2.982 1.00 0.00 C ATOM 96 CD2 TRP A 6 2.527 4.707 -2.166 1.00 0.00 C ATOM 97 NE1 TRP A 6 4.632 4.155 -2.538 1.00 0.00 N ATOM 98 CE2 TRP A 6 3.854 5.175 -2.030 1.00 0.00 C ATOM 99 CE3 TRP A 6 1.482 5.536 -1.724 1.00 0.00 C ATOM 100 CZ2 TRP A 6 4.136 6.424 -1.474 1.00 0.00 C ATOM 101 CZ3 TRP A 6 1.760 6.794 -1.164 1.00 0.00 C ATOM 102 CH2 TRP A 6 3.085 7.237 -1.040 1.00 0.00 C ATOM 0 H TRP A 6 2.612 1.862 -1.163 1.00 0.00 H new ATOM 0 HA TRP A 6 0.005 3.049 -1.542 1.00 0.00 H new ATOM 0 HB2 TRP A 6 1.794 1.551 -3.534 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.784 2.945 -3.863 1.00 0.00 H new ATOM 0 HD1 TRP A 6 4.244 2.185 -3.422 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.651 4.180 -2.580 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.458 5.204 -1.815 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 5.158 6.760 -1.380 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.949 7.423 -0.827 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.293 8.205 -0.610 1.00 0.00 H new ATOM 113 N LYS A 7 0.168 -0.176 -2.003 1.00 0.00 N ATOM 114 CA LYS A 7 -0.706 -1.366 -2.205 1.00 0.00 C ATOM 115 C LYS A 7 -1.388 -1.750 -0.889 1.00 0.00 C ATOM 116 O LYS A 7 -2.382 -2.447 -0.874 1.00 0.00 O ATOM 117 CB LYS A 7 0.237 -2.478 -2.665 1.00 0.00 C ATOM 118 CG LYS A 7 -0.578 -3.720 -3.035 1.00 0.00 C ATOM 119 CD LYS A 7 -0.370 -4.802 -1.973 1.00 0.00 C ATOM 120 CE LYS A 7 -0.414 -6.182 -2.635 1.00 0.00 C ATOM 121 NZ LYS A 7 -1.835 -6.615 -2.527 1.00 0.00 N ATOM 0 H LYS A 7 1.150 -0.386 -1.826 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.498 -1.178 -2.930 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.819 -2.143 -3.524 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.946 -2.718 -1.873 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.635 -3.466 -3.108 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.271 -4.091 -4.013 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.588 -4.657 -1.473 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.143 -4.729 -1.208 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.095 -6.131 -3.676 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.252 -6.883 -2.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.946 -7.554 -2.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.109 -6.661 -1.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.444 -5.932 -3.021 1.00 0.00 H new ATOM 135 N GLY A 8 -0.857 -1.302 0.216 1.00 0.00 N ATOM 136 CA GLY A 8 -1.474 -1.643 1.529 1.00 0.00 C ATOM 137 C GLY A 8 -2.613 -0.668 1.828 1.00 0.00 C ATOM 138 O GLY A 8 -3.560 -0.995 2.515 1.00 0.00 O ATOM 0 H GLY A 8 -0.024 -0.716 0.266 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.852 -2.665 1.510 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.724 -1.595 2.318 1.00 0.00 H new ATOM 142 N ILE A 9 -2.530 0.531 1.317 1.00 0.00 N ATOM 143 CA ILE A 9 -3.609 1.527 1.574 1.00 0.00 C ATOM 144 C ILE A 9 -4.805 1.262 0.658 1.00 0.00 C ATOM 145 O ILE A 9 -5.946 1.420 1.046 1.00 0.00 O ATOM 146 CB ILE A 9 -2.985 2.884 1.254 1.00 0.00 C ATOM 147 CG1 ILE A 9 -1.919 3.217 2.301 1.00 0.00 C ATOM 148 CG2 ILE A 9 -4.071 3.961 1.274 1.00 0.00 C ATOM 149 CD1 ILE A 9 -1.137 4.455 1.857 1.00 0.00 C ATOM 0 H ILE A 9 -1.762 0.863 0.733 1.00 0.00 H new ATOM 0 HA ILE A 9 -3.975 1.478 2.599 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.525 2.848 0.266 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.388 3.398 3.268 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.242 2.372 2.428 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.627 4.930 1.046 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.831 3.726 0.529 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.530 3.996 2.262 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -0.378 4.692 2.602 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.656 4.257 0.899 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.820 5.298 1.753 1.00 0.00 H new ATOM 161 N LYS A 10 -4.552 0.861 -0.556 1.00 0.00 N ATOM 162 CA LYS A 10 -5.673 0.587 -1.499 1.00 0.00 C ATOM 163 C LYS A 10 -6.206 -0.833 -1.293 1.00 0.00 C ATOM 164 O LYS A 10 -7.336 -1.136 -1.620 1.00 0.00 O ATOM 165 CB LYS A 10 -5.062 0.734 -2.893 1.00 0.00 C ATOM 166 CG LYS A 10 -4.045 -0.384 -3.127 1.00 0.00 C ATOM 167 CD LYS A 10 -3.770 -0.521 -4.625 1.00 0.00 C ATOM 168 CE LYS A 10 -3.231 -1.921 -4.920 1.00 0.00 C ATOM 169 NZ LYS A 10 -4.415 -2.818 -4.810 1.00 0.00 N ATOM 0 H LYS A 10 -3.618 0.711 -0.937 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.513 1.264 -1.348 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.845 0.692 -3.651 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.578 1.706 -2.988 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.119 -0.164 -2.595 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.425 -1.325 -2.729 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.685 -0.346 -5.191 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.049 0.232 -4.943 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.787 -1.972 -5.914 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.454 -2.203 -4.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.240 -3.535 -4.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.252 -2.258 -4.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.580 -3.288 -5.723 1.00 0.00 H new ATOM 183 N SER A 11 -5.401 -1.707 -0.754 1.00 0.00 N ATOM 184 CA SER A 11 -5.862 -3.106 -0.528 1.00 0.00 C ATOM 185 C SER A 11 -6.872 -3.154 0.622 1.00 0.00 C ATOM 186 O SER A 11 -7.830 -3.899 0.590 1.00 0.00 O ATOM 187 CB SER A 11 -4.600 -3.886 -0.166 1.00 0.00 C ATOM 188 OG SER A 11 -4.955 -5.214 0.194 1.00 0.00 O ATOM 0 H SER A 11 -4.444 -1.513 -0.460 1.00 0.00 H new ATOM 0 HA SER A 11 -6.361 -3.521 -1.404 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.911 -3.898 -1.011 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.082 -3.399 0.660 1.00 0.00 H new ATOM 0 HG SER A 11 -4.147 -5.717 0.425 1.00 0.00 H new ATOM 194 N LEU A 12 -6.662 -2.362 1.635 1.00 0.00 N ATOM 195 CA LEU A 12 -7.610 -2.361 2.786 1.00 0.00 C ATOM 196 C LEU A 12 -8.785 -1.422 2.499 1.00 0.00 C ATOM 197 O LEU A 12 -9.918 -1.708 2.833 1.00 0.00 O ATOM 198 CB LEU A 12 -6.793 -1.852 3.974 1.00 0.00 C ATOM 199 CG LEU A 12 -6.711 -2.945 5.041 1.00 0.00 C ATOM 200 CD1 LEU A 12 -5.625 -3.952 4.659 1.00 0.00 C ATOM 201 CD2 LEU A 12 -6.367 -2.314 6.393 1.00 0.00 C ATOM 0 H LEU A 12 -5.877 -1.716 1.717 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.031 -3.348 2.976 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -5.792 -1.572 3.647 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.255 -0.957 4.390 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.672 -3.455 5.111 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.567 -4.731 5.420 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.869 -4.402 3.697 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.664 -3.442 4.588 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -6.309 -3.093 7.154 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.407 -1.803 6.322 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.140 -1.597 6.667 1.00 0.00 H new ATOM 213 N PHE A 13 -8.523 -0.302 1.882 1.00 0.00 N ATOM 214 CA PHE A 13 -9.624 0.655 1.573 1.00 0.00 C ATOM 215 C PHE A 13 -10.301 0.273 0.253 1.00 0.00 C ATOM 216 O PHE A 13 -11.379 0.742 -0.052 1.00 0.00 O ATOM 217 CB PHE A 13 -8.939 2.017 1.453 1.00 0.00 C ATOM 218 CG PHE A 13 -9.902 3.015 0.856 1.00 0.00 C ATOM 219 CD1 PHE A 13 -11.229 3.062 1.300 1.00 0.00 C ATOM 220 CD2 PHE A 13 -9.466 3.894 -0.143 1.00 0.00 C ATOM 221 CE1 PHE A 13 -12.120 3.989 0.745 1.00 0.00 C ATOM 222 CE2 PHE A 13 -10.357 4.821 -0.698 1.00 0.00 C ATOM 223 CZ PHE A 13 -11.684 4.868 -0.253 1.00 0.00 C ATOM 0 H PHE A 13 -7.595 -0.008 1.579 1.00 0.00 H new ATOM 0 HA PHE A 13 -10.401 0.656 2.338 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -8.608 2.357 2.434 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -8.050 1.935 0.828 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -11.565 2.384 2.070 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.442 3.857 -0.486 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -13.144 4.026 1.087 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.021 5.499 -1.469 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.371 5.583 -0.680 1.00 0.00 H new