USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 111 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.330 0.000 0.000 1.00 0.00 N ATOM 2 CA GLY A 1 2.071 0.001 -1.247 1.00 0.00 C ATOM 3 C GLY A 1 2.902 -1.254 -1.429 1.00 0.00 C ATOM 4 O GLY A 1 4.127 -1.220 -1.304 1.00 0.00 O ATOM 0 H1 GLY A 1 0.778 0.878 0.077 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.686 -0.816 0.020 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.994 -0.063 0.798 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.374 0.096 -2.080 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.724 0.873 -1.277 1.00 0.00 H new ATOM 8 N PHE A 2 2.236 -2.365 -1.723 1.00 0.00 N ATOM 9 CA PHE A 2 2.921 -3.638 -1.919 1.00 0.00 C ATOM 10 C PHE A 2 2.663 -4.184 -3.321 1.00 0.00 C ATOM 11 O PHE A 2 3.532 -4.817 -3.921 1.00 0.00 O ATOM 12 CB PHE A 2 2.462 -4.655 -0.872 1.00 0.00 C ATOM 13 CG PHE A 2 0.990 -4.594 -0.581 1.00 0.00 C ATOM 14 CD1 PHE A 2 0.104 -5.422 -1.251 1.00 0.00 C ATOM 15 CD2 PHE A 2 0.492 -3.709 0.361 1.00 0.00 C ATOM 16 CE1 PHE A 2 -1.252 -5.369 -0.986 1.00 0.00 C ATOM 17 CE2 PHE A 2 -0.862 -3.651 0.631 1.00 0.00 C ATOM 18 CZ PHE A 2 -1.735 -4.482 -0.044 1.00 0.00 C ATOM 0 H PHE A 2 1.223 -2.410 -1.831 1.00 0.00 H new ATOM 0 HA PHE A 2 3.992 -3.467 -1.805 1.00 0.00 H new ATOM 0 HB2 PHE A 2 2.715 -5.658 -1.216 1.00 0.00 H new ATOM 0 HB3 PHE A 2 3.014 -4.487 0.053 1.00 0.00 H new ATOM 0 HD1 PHE A 2 0.477 -6.117 -1.989 1.00 0.00 H new ATOM 0 HD2 PHE A 2 1.170 -3.056 0.891 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -1.932 -6.020 -1.515 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -1.237 -2.957 1.369 1.00 0.00 H new ATOM 0 HZ PHE A 2 -2.794 -4.438 0.165 1.00 0.00 H new ATOM 28 N ILE A 3 1.464 -3.933 -3.835 1.00 0.00 N ATOM 29 CA ILE A 3 1.092 -4.399 -5.165 1.00 0.00 C ATOM 30 C ILE A 3 2.141 -4.005 -6.199 1.00 0.00 C ATOM 31 O ILE A 3 2.734 -4.861 -6.856 1.00 0.00 O ATOM 32 CB ILE A 3 -0.275 -3.835 -5.597 1.00 0.00 C ATOM 33 CG1 ILE A 3 -1.334 -4.135 -4.533 1.00 0.00 C ATOM 34 CG2 ILE A 3 -0.688 -4.417 -6.941 1.00 0.00 C ATOM 35 CD1 ILE A 3 -1.429 -5.601 -4.172 1.00 0.00 C ATOM 0 H ILE A 3 0.734 -3.410 -3.351 1.00 0.00 H new ATOM 0 HA ILE A 3 1.028 -5.486 -5.112 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.188 -2.754 -5.703 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.107 -3.562 -3.634 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.305 -3.794 -4.892 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.656 -4.009 -7.232 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.057 -4.158 -7.694 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -0.761 -5.502 -6.861 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -2.199 -5.740 -3.413 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.687 -6.178 -5.060 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.470 -5.943 -3.783 1.00 0.00 H new ATOM 47 N VAL A 4 2.367 -2.702 -6.338 1.00 0.00 N ATOM 48 CA VAL A 4 3.347 -2.193 -7.290 1.00 0.00 C ATOM 49 C VAL A 4 4.700 -2.869 -7.099 1.00 0.00 C ATOM 50 O VAL A 4 5.365 -3.239 -8.068 1.00 0.00 O ATOM 51 CB VAL A 4 3.523 -0.669 -7.154 1.00 0.00 C ATOM 52 CG1 VAL A 4 4.542 -0.157 -8.160 1.00 0.00 C ATOM 53 CG2 VAL A 4 2.188 0.038 -7.327 1.00 0.00 C ATOM 0 H VAL A 4 1.884 -1.980 -5.803 1.00 0.00 H new ATOM 0 HA VAL A 4 2.968 -2.420 -8.287 1.00 0.00 H new ATOM 0 HB VAL A 4 3.896 -0.451 -6.153 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.653 0.922 -8.049 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.503 -0.641 -7.983 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.202 -0.384 -9.170 1.00 0.00 H new ATOM 0 HG21 VAL A 4 2.331 1.114 -7.228 1.00 0.00 H new ATOM 0 HG22 VAL A 4 1.783 -0.185 -8.314 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.492 -0.308 -6.563 1.00 0.00 H new ATOM 63 N LYS A 5 5.104 -3.028 -5.843 1.00 0.00 N ATOM 64 CA LYS A 5 6.378 -3.661 -5.523 1.00 0.00 C ATOM 65 C LYS A 5 6.444 -5.072 -6.098 1.00 0.00 C ATOM 66 O LYS A 5 7.391 -5.422 -6.803 1.00 0.00 O ATOM 67 CB LYS A 5 6.581 -3.707 -4.007 1.00 0.00 C ATOM 68 CG LYS A 5 7.667 -2.768 -3.510 1.00 0.00 C ATOM 69 CD LYS A 5 7.648 -2.644 -1.996 1.00 0.00 C ATOM 70 CE LYS A 5 8.637 -1.596 -1.510 1.00 0.00 C ATOM 71 NZ LYS A 5 9.818 -2.214 -0.844 1.00 0.00 N ATOM 0 H LYS A 5 4.567 -2.727 -5.030 1.00 0.00 H new ATOM 0 HA LYS A 5 7.174 -3.067 -5.972 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.641 -3.455 -3.515 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.831 -4.726 -3.713 1.00 0.00 H new ATOM 0 HG2 LYS A 5 8.641 -3.134 -3.834 1.00 0.00 H new ATOM 0 HG3 LYS A 5 7.531 -1.784 -3.958 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.644 -2.380 -1.664 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.888 -3.608 -1.548 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.971 -0.992 -2.354 1.00 0.00 H new ATOM 0 HE3 LYS A 5 8.139 -0.922 -0.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 10.468 -1.467 -0.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 9.503 -2.769 -0.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 10.309 -2.838 -1.516 1.00 0.00 H new ATOM 85 N ARG A 6 5.432 -5.878 -5.794 1.00 0.00 N ATOM 86 CA ARG A 6 5.376 -7.251 -6.281 1.00 0.00 C ATOM 87 C ARG A 6 5.540 -7.297 -7.797 1.00 0.00 C ATOM 88 O ARG A 6 6.377 -8.034 -8.320 1.00 0.00 O ATOM 89 CB ARG A 6 4.051 -7.903 -5.881 1.00 0.00 C ATOM 90 CG ARG A 6 3.917 -8.143 -4.386 1.00 0.00 C ATOM 91 CD ARG A 6 4.745 -9.337 -3.937 1.00 0.00 C ATOM 92 NE ARG A 6 6.071 -8.939 -3.472 1.00 0.00 N ATOM 93 CZ ARG A 6 6.831 -9.693 -2.686 1.00 0.00 C ATOM 94 NH1 ARG A 6 6.398 -10.879 -2.279 1.00 0.00 N ATOM 95 NH2 ARG A 6 8.027 -9.263 -2.305 1.00 0.00 N ATOM 0 H ARG A 6 4.640 -5.604 -5.213 1.00 0.00 H new ATOM 0 HA ARG A 6 6.198 -7.805 -5.827 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.229 -7.269 -6.214 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.952 -8.854 -6.403 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.236 -7.253 -3.844 1.00 0.00 H new ATOM 0 HG3 ARG A 6 2.869 -8.311 -4.136 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.222 -9.860 -3.137 1.00 0.00 H new ATOM 0 HD3 ARG A 6 4.847 -10.040 -4.764 1.00 0.00 H new ATOM 0 HE ARG A 6 6.433 -8.032 -3.767 1.00 0.00 H new ATOM 0 HH11 ARG A 6 5.479 -11.214 -2.570 1.00 0.00 H new ATOM 0 HH12 ARG A 6 6.984 -11.456 -1.675 1.00 0.00 H new ATOM 0 HH21 ARG A 6 8.364 -8.352 -2.616 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.609 -9.844 -1.701 1.00 0.00 H new ATOM 109 N PHE A 7 4.736 -6.505 -8.499 1.00 0.00 N ATOM 110 CA PHE A 7 4.791 -6.456 -9.955 1.00 0.00 C ATOM 111 C PHE A 7 6.219 -6.217 -10.438 1.00 0.00 C ATOM 112 O PHE A 7 6.770 -7.010 -11.202 1.00 0.00 O ATOM 113 CB PHE A 7 3.871 -5.355 -10.485 1.00 0.00 C ATOM 114 CG PHE A 7 3.300 -5.652 -11.842 1.00 0.00 C ATOM 115 CD1 PHE A 7 2.445 -6.726 -12.029 1.00 0.00 C ATOM 116 CD2 PHE A 7 3.619 -4.857 -12.931 1.00 0.00 C ATOM 117 CE1 PHE A 7 1.918 -7.002 -13.277 1.00 0.00 C ATOM 118 CE2 PHE A 7 3.094 -5.128 -14.181 1.00 0.00 C ATOM 119 CZ PHE A 7 2.244 -6.203 -14.354 1.00 0.00 C ATOM 0 H PHE A 7 4.038 -5.888 -8.083 1.00 0.00 H new ATOM 0 HA PHE A 7 4.453 -7.419 -10.338 1.00 0.00 H new ATOM 0 HB2 PHE A 7 3.053 -5.206 -9.780 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.427 -4.419 -10.531 1.00 0.00 H new ATOM 0 HD1 PHE A 7 2.187 -7.355 -11.190 1.00 0.00 H new ATOM 0 HD2 PHE A 7 4.285 -4.017 -12.802 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.252 -7.842 -13.409 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.348 -4.500 -15.022 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.835 -6.418 -15.330 1.00 0.00 H new ATOM 129 N LYS A 8 6.813 -5.118 -9.986 1.00 0.00 N ATOM 130 CA LYS A 8 8.177 -4.772 -10.370 1.00 0.00 C ATOM 131 C LYS A 8 9.123 -5.945 -10.132 1.00 0.00 C ATOM 132 O LYS A 8 10.067 -6.157 -10.893 1.00 0.00 O ATOM 133 CB LYS A 8 8.655 -3.550 -9.583 1.00 0.00 C ATOM 134 CG LYS A 8 8.125 -2.233 -10.124 1.00 0.00 C ATOM 135 CD LYS A 8 8.456 -1.076 -9.196 1.00 0.00 C ATOM 136 CE LYS A 8 9.178 0.041 -9.935 1.00 0.00 C ATOM 137 NZ LYS A 8 8.224 0.991 -10.572 1.00 0.00 N ATOM 0 H LYS A 8 6.371 -4.451 -9.353 1.00 0.00 H new ATOM 0 HA LYS A 8 8.180 -4.536 -11.434 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.348 -3.656 -8.542 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.745 -3.525 -9.593 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.553 -2.045 -11.109 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.045 -2.300 -10.253 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.538 -0.688 -8.755 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.078 -1.433 -8.375 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.819 0.582 -9.239 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.827 -0.389 -10.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.754 1.737 -11.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.629 0.480 -11.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.621 1.420 -9.841 1.00 0.00 H new ATOM 151 N ILE A 9 8.862 -6.704 -9.073 1.00 0.00 N ATOM 152 CA ILE A 9 9.689 -7.857 -8.737 1.00 0.00 C ATOM 153 C ILE A 9 9.405 -9.028 -9.672 1.00 0.00 C ATOM 154 O ILE A 9 10.304 -9.799 -10.010 1.00 0.00 O ATOM 155 CB ILE A 9 9.461 -8.309 -7.283 1.00 0.00 C ATOM 156 CG1 ILE A 9 9.808 -7.177 -6.314 1.00 0.00 C ATOM 157 CG2 ILE A 9 10.290 -9.548 -6.977 1.00 0.00 C ATOM 158 CD1 ILE A 9 9.078 -7.267 -4.992 1.00 0.00 C ATOM 0 H ILE A 9 8.085 -6.541 -8.433 1.00 0.00 H new ATOM 0 HA ILE A 9 10.727 -7.545 -8.853 1.00 0.00 H new ATOM 0 HB ILE A 9 8.408 -8.560 -7.157 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.882 -7.186 -6.128 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.574 -6.222 -6.785 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.118 -9.855 -5.945 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.000 -10.355 -7.649 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.347 -9.322 -7.117 1.00 0.00 H new ATOM 0 HD11 ILE A 9 9.373 -6.433 -4.356 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.003 -7.228 -5.167 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.331 -8.206 -4.500 1.00 0.00 H new ATOM 170 N LEU A 10 8.150 -9.154 -10.088 1.00 0.00 N ATOM 171 CA LEU A 10 7.747 -10.231 -10.986 1.00 0.00 C ATOM 172 C LEU A 10 8.263 -9.982 -12.400 1.00 0.00 C ATOM 173 O LEU A 10 8.576 -10.921 -13.132 1.00 0.00 O ATOM 174 CB LEU A 10 6.223 -10.363 -11.004 1.00 0.00 C ATOM 175 CG LEU A 10 5.547 -10.157 -12.360 1.00 0.00 C ATOM 176 CD1 LEU A 10 5.721 -11.388 -13.236 1.00 0.00 C ATOM 177 CD2 LEU A 10 4.071 -9.835 -12.176 1.00 0.00 C ATOM 0 H LEU A 10 7.394 -8.524 -9.818 1.00 0.00 H new ATOM 0 HA LEU A 10 8.182 -11.160 -10.618 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.960 -11.355 -10.636 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.808 -9.642 -10.300 1.00 0.00 H new ATOM 0 HG LEU A 10 6.024 -9.312 -12.858 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.233 -11.223 -14.197 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.783 -11.574 -13.395 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.271 -12.251 -12.745 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.606 -9.691 -13.151 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.581 -10.659 -11.658 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.968 -8.924 -11.587 1.00 0.00 H new ATOM 189 N VAL A 11 8.351 -8.711 -12.777 1.00 0.00 N ATOM 190 CA VAL A 11 8.833 -8.338 -14.102 1.00 0.00 C ATOM 191 C VAL A 11 10.337 -8.087 -14.089 1.00 0.00 C ATOM 192 O VAL A 11 10.921 -7.805 -13.043 1.00 0.00 O ATOM 193 CB VAL A 11 8.118 -7.078 -14.626 1.00 0.00 C ATOM 194 CG1 VAL A 11 6.610 -7.272 -14.602 1.00 0.00 C ATOM 195 CG2 VAL A 11 8.520 -5.860 -13.809 1.00 0.00 C ATOM 0 H VAL A 11 8.095 -7.922 -12.184 1.00 0.00 H new ATOM 0 HA VAL A 11 8.612 -9.174 -14.766 1.00 0.00 H new ATOM 0 HB VAL A 11 8.423 -6.911 -15.659 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.121 -6.372 -14.975 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.342 -8.119 -15.233 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.284 -7.464 -13.580 1.00 0.00 H new ATOM 0 HG21 VAL A 11 8.006 -4.979 -14.193 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.245 -6.015 -12.766 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.597 -5.712 -13.882 1.00 0.00 H new TER 205 VAL A 11