USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 237 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+ -119:sc= 0.0926 (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 Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 77:sc= 0.948 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0161) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc=-0.000484 X(o=-0.00048,f=-0.0032) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.919 -9.501 1.885 1.00 0.00 N ATOM 2 CA GLY A 1 -9.105 -8.663 1.841 1.00 0.00 C ATOM 3 C GLY A 1 -9.465 -8.298 0.400 1.00 0.00 C ATOM 4 O GLY A 1 -8.706 -8.583 -0.525 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.157 -10.417 2.315 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.566 -9.654 0.919 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.184 -9.033 2.452 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.941 -9.185 2.307 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.934 -7.754 2.418 1.00 0.00 H new ATOM 8 N LEU A 2 -10.625 -7.672 0.253 1.00 0.00 N ATOM 9 CA LEU A 2 -11.111 -7.298 -1.063 1.00 0.00 C ATOM 10 C LEU A 2 -10.545 -5.928 -1.442 1.00 0.00 C ATOM 11 O LEU A 2 -10.125 -5.165 -0.573 1.00 0.00 O ATOM 12 CB LEU A 2 -12.640 -7.366 -1.109 1.00 0.00 C ATOM 13 CG LEU A 2 -13.265 -8.696 -0.687 1.00 0.00 C ATOM 14 CD1 LEU A 2 -14.792 -8.610 -0.689 1.00 0.00 C ATOM 15 CD2 LEU A 2 -12.755 -9.844 -1.562 1.00 0.00 C ATOM 0 H LEU A 2 -11.241 -7.415 1.024 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.760 -8.006 -1.813 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.038 -6.580 -0.467 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.963 -7.142 -2.125 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.956 -8.908 0.336 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -15.211 -9.569 -0.385 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -15.114 -7.836 0.008 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -15.141 -8.363 -1.692 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.215 -10.778 -1.241 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.014 -9.651 -2.603 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -11.672 -9.921 -1.466 1.00 0.00 H new ATOM 27 N PHE A 3 -10.552 -5.658 -2.739 1.00 0.00 N ATOM 28 CA PHE A 3 -10.016 -4.406 -3.246 1.00 0.00 C ATOM 29 C PHE A 3 -10.856 -3.218 -2.772 1.00 0.00 C ATOM 30 O PHE A 3 -10.320 -2.151 -2.478 1.00 0.00 O ATOM 31 CB PHE A 3 -10.073 -4.480 -4.773 1.00 0.00 C ATOM 32 CG PHE A 3 -9.432 -3.284 -5.478 1.00 0.00 C ATOM 33 CD1 PHE A 3 -8.137 -2.957 -5.221 1.00 0.00 C ATOM 34 CD2 PHE A 3 -10.156 -2.547 -6.363 1.00 0.00 C ATOM 35 CE1 PHE A 3 -7.541 -1.847 -5.876 1.00 0.00 C ATOM 36 CE2 PHE A 3 -9.561 -1.437 -7.018 1.00 0.00 C ATOM 37 CZ PHE A 3 -8.265 -1.110 -6.761 1.00 0.00 C ATOM 0 H PHE A 3 -10.920 -6.285 -3.454 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.998 -4.264 -2.884 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.574 -5.392 -5.101 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -11.115 -4.557 -5.084 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -7.562 -3.542 -4.518 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -11.184 -2.807 -6.567 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -6.513 -1.588 -5.672 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -10.137 -0.852 -7.720 1.00 0.00 H new ATOM 0 HZ PHE A 3 -7.812 -0.266 -7.259 1.00 0.00 H new ATOM 47 N GLY A 4 -12.161 -3.443 -2.714 1.00 0.00 N ATOM 48 CA GLY A 4 -13.078 -2.415 -2.250 1.00 0.00 C ATOM 49 C GLY A 4 -12.841 -2.097 -0.773 1.00 0.00 C ATOM 50 O GLY A 4 -12.883 -0.935 -0.370 1.00 0.00 O ATOM 0 H GLY A 4 -12.605 -4.322 -2.981 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.949 -1.511 -2.846 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -14.106 -2.747 -2.394 1.00 0.00 H new ATOM 54 N LYS A 5 -12.598 -3.149 -0.005 1.00 0.00 N ATOM 55 CA LYS A 5 -12.397 -3.000 1.427 1.00 0.00 C ATOM 56 C LYS A 5 -11.074 -2.276 1.680 1.00 0.00 C ATOM 57 O LYS A 5 -11.024 -1.313 2.444 1.00 0.00 O ATOM 58 CB LYS A 5 -12.500 -4.357 2.126 1.00 0.00 C ATOM 59 CG LYS A 5 -13.944 -4.862 2.136 1.00 0.00 C ATOM 60 CD LYS A 5 -14.039 -6.239 2.794 1.00 0.00 C ATOM 61 CE LYS A 5 -15.499 -6.652 2.993 1.00 0.00 C ATOM 62 NZ LYS A 5 -15.579 -7.955 3.692 1.00 0.00 N ATOM 0 H LYS A 5 -12.536 -4.108 -0.347 1.00 0.00 H new ATOM 0 HA LYS A 5 -13.185 -2.384 1.860 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -11.862 -5.080 1.619 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -12.134 -4.271 3.149 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -14.577 -4.155 2.672 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -14.321 -4.916 1.115 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -13.529 -6.978 2.175 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -13.528 -6.222 3.756 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -16.023 -5.890 3.570 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -15.999 -6.720 2.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -16.577 -8.220 3.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -15.097 -8.682 3.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -15.120 -7.879 4.622 1.00 0.00 H new ATOM 76 N LEU A 6 -10.032 -2.767 1.024 1.00 0.00 N ATOM 77 CA LEU A 6 -8.732 -2.121 1.092 1.00 0.00 C ATOM 78 C LEU A 6 -8.908 -0.613 0.912 1.00 0.00 C ATOM 79 O LEU A 6 -8.434 0.173 1.733 1.00 0.00 O ATOM 80 CB LEU A 6 -7.767 -2.753 0.087 1.00 0.00 C ATOM 81 CG LEU A 6 -7.143 -4.086 0.502 1.00 0.00 C ATOM 82 CD1 LEU A 6 -6.662 -4.871 -0.720 1.00 0.00 C ATOM 83 CD2 LEU A 6 -6.023 -3.872 1.523 1.00 0.00 C ATOM 0 H LEU A 6 -10.062 -3.605 0.443 1.00 0.00 H new ATOM 0 HA LEU A 6 -8.280 -2.275 2.072 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -8.299 -2.901 -0.853 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.963 -2.044 -0.109 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.912 -4.687 0.988 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.223 -5.815 -0.396 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.507 -5.071 -1.379 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.914 -4.287 -1.256 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.596 -4.835 1.802 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.247 -3.244 1.086 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.427 -3.384 2.410 1.00 0.00 H new ATOM 95 N ILE A 7 -9.589 -0.252 -0.165 1.00 0.00 N ATOM 96 CA ILE A 7 -9.804 1.150 -0.480 1.00 0.00 C ATOM 97 C ILE A 7 -10.478 1.839 0.707 1.00 0.00 C ATOM 98 O ILE A 7 -9.946 2.803 1.256 1.00 0.00 O ATOM 99 CB ILE A 7 -10.576 1.292 -1.793 1.00 0.00 C ATOM 100 CG1 ILE A 7 -9.676 0.994 -2.994 1.00 0.00 C ATOM 101 CG2 ILE A 7 -11.232 2.670 -1.897 1.00 0.00 C ATOM 102 CD1 ILE A 7 -10.509 0.699 -4.244 1.00 0.00 C ATOM 0 H ILE A 7 -9.999 -0.906 -0.831 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.851 1.654 -0.641 1.00 0.00 H new ATOM 0 HB ILE A 7 -11.377 0.552 -1.800 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.021 1.845 -3.182 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -9.035 0.141 -2.770 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -11.774 2.745 -2.840 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.926 2.806 -1.067 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.464 3.442 -1.858 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -9.845 0.491 -5.083 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -11.145 -0.167 -4.061 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -11.131 1.563 -4.479 1.00 0.00 H new ATOM 114 N LYS A 8 -11.640 1.316 1.071 1.00 0.00 N ATOM 115 CA LYS A 8 -12.422 1.904 2.146 1.00 0.00 C ATOM 116 C LYS A 8 -11.502 2.217 3.328 1.00 0.00 C ATOM 117 O LYS A 8 -11.497 3.337 3.836 1.00 0.00 O ATOM 118 CB LYS A 8 -13.601 0.999 2.508 1.00 0.00 C ATOM 119 CG LYS A 8 -14.694 1.068 1.439 1.00 0.00 C ATOM 120 CD LYS A 8 -15.621 2.262 1.679 1.00 0.00 C ATOM 121 CE LYS A 8 -16.747 2.298 0.644 1.00 0.00 C ATOM 122 NZ LYS A 8 -17.631 3.462 0.881 1.00 0.00 N ATOM 0 H LYS A 8 -12.059 0.492 0.641 1.00 0.00 H new ATOM 0 HA LYS A 8 -12.862 2.848 1.824 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -13.255 -0.029 2.614 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -14.011 1.298 3.472 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -14.238 1.150 0.452 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -15.274 0.145 1.447 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -16.045 2.202 2.681 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -15.048 3.188 1.630 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -16.325 2.352 -0.360 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -17.327 1.377 0.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -18.390 3.472 0.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -18.048 3.394 1.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -17.077 4.339 0.808 1.00 0.00 H new ATOM 136 N LYS A 9 -10.744 1.207 3.730 1.00 0.00 N ATOM 137 CA LYS A 9 -10.036 1.262 4.998 1.00 0.00 C ATOM 138 C LYS A 9 -8.872 2.250 4.884 1.00 0.00 C ATOM 139 O LYS A 9 -8.716 3.129 5.730 1.00 0.00 O ATOM 140 CB LYS A 9 -9.611 -0.141 5.434 1.00 0.00 C ATOM 141 CG LYS A 9 -10.828 -1.001 5.777 1.00 0.00 C ATOM 142 CD LYS A 9 -11.319 -0.717 7.198 1.00 0.00 C ATOM 143 CE LYS A 9 -12.464 -1.657 7.581 1.00 0.00 C ATOM 144 NZ LYS A 9 -12.940 -1.362 8.951 1.00 0.00 N ATOM 0 H LYS A 9 -10.605 0.346 3.200 1.00 0.00 H new ATOM 0 HA LYS A 9 -10.692 1.631 5.786 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.039 -0.616 4.637 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.954 -0.073 6.301 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -11.630 -0.803 5.065 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.571 -2.056 5.682 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.495 -0.836 7.902 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -11.653 0.318 7.271 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -13.285 -1.547 6.873 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -12.128 -2.692 7.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -13.717 -2.009 9.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -12.158 -1.490 9.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -13.280 -0.380 8.997 1.00 0.00 H new ATOM 158 N PHE A 10 -8.087 2.072 3.832 1.00 0.00 N ATOM 159 CA PHE A 10 -6.751 2.643 3.790 1.00 0.00 C ATOM 160 C PHE A 10 -6.671 3.776 2.766 1.00 0.00 C ATOM 161 O PHE A 10 -6.029 4.795 3.011 1.00 0.00 O ATOM 162 CB PHE A 10 -5.799 1.522 3.370 1.00 0.00 C ATOM 163 CG PHE A 10 -5.685 0.386 4.389 1.00 0.00 C ATOM 164 CD1 PHE A 10 -5.100 0.613 5.596 1.00 0.00 C ATOM 165 CD2 PHE A 10 -6.168 -0.848 4.087 1.00 0.00 C ATOM 166 CE1 PHE A 10 -4.994 -0.442 6.542 1.00 0.00 C ATOM 167 CE2 PHE A 10 -6.063 -1.903 5.033 1.00 0.00 C ATOM 168 CZ PHE A 10 -5.478 -1.677 6.240 1.00 0.00 C ATOM 0 H PHE A 10 -8.350 1.541 3.002 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.490 3.053 4.766 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.137 1.110 2.419 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.809 1.945 3.201 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.717 1.594 5.835 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.632 -1.027 3.128 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.529 -0.263 7.500 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -6.447 -2.884 4.794 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.398 -2.479 6.959 1.00 0.00 H new ATOM 178 N GLY A 11 -7.332 3.559 1.638 1.00 0.00 N ATOM 179 CA GLY A 11 -7.123 4.402 0.473 1.00 0.00 C ATOM 180 C GLY A 11 -5.907 3.936 -0.329 1.00 0.00 C ATOM 181 O GLY A 11 -5.147 4.756 -0.843 1.00 0.00 O ATOM 0 H GLY A 11 -8.013 2.811 1.506 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -8.010 4.381 -0.160 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.981 5.436 0.788 1.00 0.00 H new ATOM 185 N ARG A 12 -5.760 2.622 -0.411 1.00 0.00 N ATOM 186 CA ARG A 12 -4.684 2.037 -1.194 1.00 0.00 C ATOM 187 C ARG A 12 -3.327 2.452 -0.624 1.00 0.00 C ATOM 188 O ARG A 12 -2.324 2.455 -1.336 1.00 0.00 O ATOM 189 CB ARG A 12 -4.768 2.472 -2.658 1.00 0.00 C ATOM 190 CG ARG A 12 -6.168 2.222 -3.225 1.00 0.00 C ATOM 191 CD ARG A 12 -6.212 2.512 -4.726 1.00 0.00 C ATOM 192 NE ARG A 12 -6.075 3.967 -4.964 1.00 0.00 N ATOM 193 CZ ARG A 12 -5.914 4.518 -6.175 1.00 0.00 C ATOM 194 NH1 ARG A 12 -5.952 3.749 -7.271 1.00 0.00 N ATOM 195 NH2 ARG A 12 -5.716 5.838 -6.288 1.00 0.00 N ATOM 0 H ARG A 12 -6.368 1.946 0.052 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.788 0.953 -1.142 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.522 3.531 -2.741 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.031 1.926 -3.246 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.459 1.187 -3.042 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.891 2.852 -2.708 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.410 1.975 -5.232 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.151 2.153 -5.147 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.105 4.589 -4.156 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.103 2.744 -7.184 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.829 4.168 -8.193 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.688 6.423 -5.453 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.593 6.258 -7.209 1.00 0.00 H new ATOM 209 N LYS A 13 -3.337 2.793 0.657 1.00 0.00 N ATOM 210 CA LYS A 13 -2.101 3.068 1.369 1.00 0.00 C ATOM 211 C LYS A 13 -1.384 1.751 1.666 1.00 0.00 C ATOM 212 O LYS A 13 -0.157 1.683 1.619 1.00 0.00 O ATOM 213 CB LYS A 13 -2.377 3.913 2.614 1.00 0.00 C ATOM 214 CG LYS A 13 -2.843 5.319 2.231 1.00 0.00 C ATOM 215 CD LYS A 13 -1.651 6.237 1.958 1.00 0.00 C ATOM 216 CE LYS A 13 -2.116 7.660 1.642 1.00 0.00 C ATOM 217 NZ LYS A 13 -0.954 8.538 1.377 1.00 0.00 N ATOM 0 H LYS A 13 -4.183 2.885 1.220 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.430 3.663 0.750 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.138 3.428 3.226 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.474 3.978 3.221 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.477 5.267 1.346 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.451 5.736 3.034 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.991 6.250 2.826 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.070 5.846 1.122 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.776 7.649 0.775 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.694 8.054 2.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.287 9.500 1.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.339 8.562 2.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.419 8.170 0.565 1.00 0.00 H new ATOM 231 N ALA A 14 -2.180 0.735 1.966 1.00 0.00 N ATOM 232 CA ALA A 14 -1.639 -0.589 2.225 1.00 0.00 C ATOM 233 C ALA A 14 -1.083 -1.171 0.924 1.00 0.00 C ATOM 234 O ALA A 14 -0.083 -1.887 0.939 1.00 0.00 O ATOM 235 CB ALA A 14 -2.726 -1.472 2.842 1.00 0.00 C ATOM 0 H ALA A 14 -3.195 0.802 2.036 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.818 -0.536 2.939 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.321 -2.465 3.037 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.067 -1.029 3.778 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.566 -1.551 2.152 1.00 0.00 H new ATOM 241 N ILE A 15 -1.756 -0.842 -0.169 1.00 0.00 N ATOM 242 CA ILE A 15 -1.343 -1.327 -1.475 1.00 0.00 C ATOM 243 C ILE A 15 -0.059 -0.612 -1.898 1.00 0.00 C ATOM 244 O ILE A 15 0.865 -1.240 -2.414 1.00 0.00 O ATOM 245 CB ILE A 15 -2.486 -1.188 -2.483 1.00 0.00 C ATOM 246 CG1 ILE A 15 -3.694 -2.026 -2.062 1.00 0.00 C ATOM 247 CG2 ILE A 15 -2.014 -1.533 -3.897 1.00 0.00 C ATOM 248 CD1 ILE A 15 -4.888 -1.770 -2.986 1.00 0.00 C ATOM 0 H ILE A 15 -2.584 -0.246 -0.177 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.114 -2.392 -1.431 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.806 -0.146 -2.495 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.433 -3.084 -2.084 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.967 -1.786 -1.034 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.845 -1.426 -4.594 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.209 -0.858 -4.187 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.652 -2.561 -3.919 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.734 -2.378 -2.665 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.162 -0.716 -2.943 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.619 -2.034 -4.009 1.00 0.00 H new ATOM 260 N SER A 16 -0.042 0.693 -1.664 1.00 0.00 N ATOM 261 CA SER A 16 1.127 1.495 -1.983 1.00 0.00 C ATOM 262 C SER A 16 2.338 0.994 -1.194 1.00 0.00 C ATOM 263 O SER A 16 3.433 0.871 -1.741 1.00 0.00 O ATOM 264 CB SER A 16 0.876 2.975 -1.689 1.00 0.00 C ATOM 265 OG SER A 16 -0.073 3.544 -2.585 1.00 0.00 O ATOM 0 H SER A 16 -0.819 1.214 -1.257 1.00 0.00 H new ATOM 0 HA SER A 16 1.330 1.394 -3.049 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.519 3.086 -0.665 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.816 3.523 -1.760 1.00 0.00 H new ATOM 0 HG SER A 16 -0.976 3.262 -2.328 1.00 0.00 H new ATOM 271 N TYR A 17 2.100 0.717 0.080 1.00 0.00 N ATOM 272 CA TYR A 17 3.164 0.265 0.960 1.00 0.00 C ATOM 273 C TYR A 17 3.648 -1.132 0.562 1.00 0.00 C ATOM 274 O TYR A 17 4.829 -1.446 0.699 1.00 0.00 O ATOM 275 CB TYR A 17 2.555 0.200 2.361 1.00 0.00 C ATOM 276 CG TYR A 17 3.527 -0.280 3.441 1.00 0.00 C ATOM 277 CD1 TYR A 17 4.427 0.602 4.002 1.00 0.00 C ATOM 278 CD2 TYR A 17 3.503 -1.597 3.853 1.00 0.00 C ATOM 279 CE1 TYR A 17 5.342 0.151 5.017 1.00 0.00 C ATOM 280 CE2 TYR A 17 4.419 -2.050 4.869 1.00 0.00 C ATOM 281 CZ TYR A 17 5.292 -1.153 5.400 1.00 0.00 C ATOM 282 OH TYR A 17 6.156 -1.581 6.361 1.00 0.00 O ATOM 0 H TYR A 17 1.185 0.797 0.524 1.00 0.00 H new ATOM 0 HA TYR A 17 4.018 0.940 0.907 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.187 1.189 2.632 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.693 -0.467 2.341 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.445 1.632 3.679 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.798 -2.288 3.414 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.051 0.832 5.464 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.412 -3.078 5.201 1.00 0.00 H new ATOM 0 HH TYR A 17 6.006 -2.534 6.535 1.00 0.00 H new ATOM 292 N ALA A 18 2.710 -1.931 0.076 1.00 0.00 N ATOM 293 CA ALA A 18 3.030 -3.277 -0.368 1.00 0.00 C ATOM 294 C ALA A 18 3.961 -3.202 -1.579 1.00 0.00 C ATOM 295 O ALA A 18 4.946 -3.935 -1.657 1.00 0.00 O ATOM 296 CB ALA A 18 1.737 -4.036 -0.672 1.00 0.00 C ATOM 0 H ALA A 18 1.728 -1.672 -0.020 1.00 0.00 H new ATOM 0 HA ALA A 18 3.553 -3.825 0.416 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.977 -5.046 -1.005 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.125 -4.087 0.228 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.186 -3.517 -1.456 1.00 0.00 H new ATOM 302 N VAL A 19 3.617 -2.309 -2.495 1.00 0.00 N ATOM 303 CA VAL A 19 4.389 -2.154 -3.716 1.00 0.00 C ATOM 304 C VAL A 19 5.764 -1.576 -3.375 1.00 0.00 C ATOM 305 O VAL A 19 6.777 -2.016 -3.916 1.00 0.00 O ATOM 306 CB VAL A 19 3.614 -1.298 -4.720 1.00 0.00 C ATOM 307 CG1 VAL A 19 4.520 -0.840 -5.865 1.00 0.00 C ATOM 308 CG2 VAL A 19 2.392 -2.048 -5.254 1.00 0.00 C ATOM 0 H VAL A 19 2.814 -1.685 -2.416 1.00 0.00 H new ATOM 0 HA VAL A 19 4.551 -3.122 -4.190 1.00 0.00 H new ATOM 0 HB VAL A 19 3.259 -0.410 -4.198 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.944 -0.234 -6.564 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.343 -0.248 -5.464 1.00 0.00 H new ATOM 0 HG13 VAL A 19 4.919 -1.711 -6.384 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.860 -1.417 -5.965 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.715 -2.962 -5.752 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.729 -2.300 -4.426 1.00 0.00 H new ATOM 318 N LYS A 20 5.755 -0.601 -2.480 1.00 0.00 N ATOM 319 CA LYS A 20 6.983 0.074 -2.096 1.00 0.00 C ATOM 320 C LYS A 20 7.899 -0.915 -1.370 1.00 0.00 C ATOM 321 O LYS A 20 9.110 -0.912 -1.578 1.00 0.00 O ATOM 322 CB LYS A 20 6.673 1.333 -1.284 1.00 0.00 C ATOM 323 CG LYS A 20 6.070 2.423 -2.173 1.00 0.00 C ATOM 324 CD LYS A 20 7.161 3.345 -2.725 1.00 0.00 C ATOM 325 CE LYS A 20 6.552 4.488 -3.538 1.00 0.00 C ATOM 326 NZ LYS A 20 7.605 5.432 -3.976 1.00 0.00 N ATOM 0 H LYS A 20 4.916 -0.261 -2.009 1.00 0.00 H new ATOM 0 HA LYS A 20 7.520 0.417 -2.980 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.979 1.090 -0.479 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.586 1.703 -0.817 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.524 1.964 -2.998 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.350 3.008 -1.600 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.749 3.752 -1.902 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.844 2.772 -3.352 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.031 4.086 -4.407 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.810 5.015 -2.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.174 6.202 -4.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.084 5.829 -3.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.298 4.930 -4.567 1.00 0.00 H new ATOM 340 N LYS A 21 7.282 -1.738 -0.533 1.00 0.00 N ATOM 341 CA LYS A 21 8.031 -2.697 0.258 1.00 0.00 C ATOM 342 C LYS A 21 8.597 -3.781 -0.662 1.00 0.00 C ATOM 343 O LYS A 21 9.674 -4.316 -0.407 1.00 0.00 O ATOM 344 CB LYS A 21 7.165 -3.247 1.394 1.00 0.00 C ATOM 345 CG LYS A 21 7.950 -4.243 2.249 1.00 0.00 C ATOM 346 CD LYS A 21 7.158 -4.636 3.498 1.00 0.00 C ATOM 347 CE LYS A 21 7.793 -5.842 4.194 1.00 0.00 C ATOM 348 NZ LYS A 21 9.116 -5.480 4.750 1.00 0.00 N ATOM 0 H LYS A 21 6.273 -1.759 -0.387 1.00 0.00 H new ATOM 0 HA LYS A 21 8.880 -2.212 0.740 1.00 0.00 H new ATOM 0 HB2 LYS A 21 6.813 -2.426 2.018 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.282 -3.734 0.980 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.176 -5.133 1.662 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.904 -3.804 2.542 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.118 -3.793 4.188 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.130 -4.871 3.222 1.00 0.00 H new ATOM 0 HE2 LYS A 21 7.140 -6.194 4.993 1.00 0.00 H new ATOM 0 HE3 LYS A 21 7.902 -6.663 3.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.496 -6.282 5.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 9.767 -5.247 3.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.016 -4.656 5.377 1.00 0.00 H new ATOM 362 N ALA A 22 7.845 -4.072 -1.713 1.00 0.00 N ATOM 363 CA ALA A 22 8.223 -5.129 -2.636 1.00 0.00 C ATOM 364 C ALA A 22 9.112 -4.546 -3.736 1.00 0.00 C ATOM 365 O ALA A 22 9.480 -5.247 -4.677 1.00 0.00 O ATOM 366 CB ALA A 22 6.964 -5.794 -3.194 1.00 0.00 C ATOM 0 H ALA A 22 6.975 -3.594 -1.946 1.00 0.00 H new ATOM 0 HA ALA A 22 8.798 -5.900 -2.122 1.00 0.00 H new ATOM 0 HB1 ALA A 22 7.248 -6.587 -3.886 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.383 -6.218 -2.375 1.00 0.00 H new ATOM 0 HB3 ALA A 22 6.363 -5.052 -3.719 1.00 0.00 H new ATOM 372 N ARG A 23 9.430 -3.270 -3.581 1.00 0.00 N ATOM 373 CA ARG A 23 10.475 -2.656 -4.382 1.00 0.00 C ATOM 374 C ARG A 23 11.741 -2.458 -3.545 1.00 0.00 C ATOM 375 O ARG A 23 12.852 -2.582 -4.054 1.00 0.00 O ATOM 376 CB ARG A 23 10.023 -1.305 -4.937 1.00 0.00 C ATOM 377 CG ARG A 23 11.025 -0.768 -5.961 1.00 0.00 C ATOM 378 CD ARG A 23 10.451 0.434 -6.713 1.00 0.00 C ATOM 379 NE ARG A 23 11.444 0.945 -7.684 1.00 0.00 N ATOM 380 CZ ARG A 23 11.260 2.031 -8.447 1.00 0.00 C ATOM 381 NH1 ARG A 23 10.080 2.666 -8.434 1.00 0.00 N ATOM 382 NH2 ARG A 23 12.254 2.482 -9.223 1.00 0.00 N ATOM 0 H ARG A 23 8.982 -2.644 -2.912 1.00 0.00 H new ATOM 0 HA ARG A 23 10.688 -3.325 -5.216 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.043 -1.409 -5.402 1.00 0.00 H new ATOM 0 HB3 ARG A 23 9.914 -0.591 -4.121 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.947 -0.479 -5.456 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.283 -1.555 -6.670 1.00 0.00 H new ATOM 0 HD2 ARG A 23 9.537 0.146 -7.233 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.182 1.220 -6.008 1.00 0.00 H new ATOM 0 HE ARG A 23 12.324 0.438 -7.778 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.323 2.323 -7.843 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.939 3.493 -9.015 1.00 0.00 H new ATOM 0 HH21 ARG A 23 13.152 1.999 -9.234 1.00 0.00 H new ATOM 0 HH22 ARG A 23 12.113 3.309 -9.803 1.00 0.00 H new ATOM 396 N GLY A 24 11.527 -2.153 -2.272 1.00 0.00 N ATOM 397 CA GLY A 24 12.635 -1.921 -1.363 1.00 0.00 C ATOM 398 C GLY A 24 12.145 -1.810 0.082 1.00 0.00 C ATOM 399 O GLY A 24 11.696 -2.796 0.666 1.00 0.00 O ATOM 0 H GLY A 24 10.603 -2.062 -1.850 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.354 -2.736 -1.445 1.00 0.00 H new ATOM 0 HA3 GLY A 24 13.156 -1.006 -1.645 1.00 0.00 H new ATOM 403 N LYS A 25 12.248 -0.604 0.619 1.00 0.00 N ATOM 404 CA LYS A 25 11.955 -0.381 2.024 1.00 0.00 C ATOM 405 C LYS A 25 10.487 0.023 2.177 1.00 0.00 C ATOM 406 O LYS A 25 9.674 -0.755 2.675 1.00 0.00 O ATOM 407 CB LYS A 25 12.936 0.629 2.623 1.00 0.00 C ATOM 408 CG LYS A 25 14.357 0.061 2.652 1.00 0.00 C ATOM 409 CD LYS A 25 15.380 1.159 2.951 1.00 0.00 C ATOM 410 CE LYS A 25 16.788 0.576 3.083 1.00 0.00 C ATOM 411 NZ LYS A 25 17.771 1.649 3.353 1.00 0.00 N ATOM 0 H LYS A 25 12.531 0.231 0.105 1.00 0.00 H new ATOM 0 HA LYS A 25 12.094 -1.301 2.592 1.00 0.00 H new ATOM 0 HB2 LYS A 25 12.920 1.548 2.038 1.00 0.00 H new ATOM 0 HB3 LYS A 25 12.624 0.889 3.634 1.00 0.00 H new ATOM 0 HG2 LYS A 25 14.425 -0.720 3.409 1.00 0.00 H new ATOM 0 HG3 LYS A 25 14.587 -0.404 1.693 1.00 0.00 H new ATOM 0 HD2 LYS A 25 15.364 1.903 2.154 1.00 0.00 H new ATOM 0 HD3 LYS A 25 15.108 1.673 3.873 1.00 0.00 H new ATOM 0 HE2 LYS A 25 16.810 -0.157 3.890 1.00 0.00 H new ATOM 0 HE3 LYS A 25 17.057 0.050 2.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 18.721 1.235 3.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 17.761 2.334 2.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 17.522 2.133 4.239 1.00 0.00 H new ATOM 425 N HIS A 26 10.193 1.238 1.739 1.00 0.00 N ATOM 426 CA HIS A 26 8.876 1.813 1.958 1.00 0.00 C ATOM 427 C HIS A 26 8.751 3.121 1.173 1.00 0.00 C ATOM 428 O HIS A 26 9.717 3.579 0.611 1.00 0.00 O ATOM 429 CB HIS A 26 8.603 1.991 3.453 1.00 0.00 C ATOM 430 CG HIS A 26 9.747 2.611 4.218 1.00 0.00 C ATOM 431 ND1 HIS A 26 10.431 1.942 5.218 1.00 0.00 N ATOM 432 CD2 HIS A 26 10.322 3.844 4.118 1.00 0.00 C ATOM 433 CE1 HIS A 26 11.372 2.745 5.692 1.00 0.00 C ATOM 434 NE2 HIS A 26 11.302 3.924 5.009 1.00 0.00 N ATOM 435 OXT HIS A 26 7.565 3.638 1.185 1.00 0.00 O ATOM 0 H HIS A 26 10.843 1.840 1.234 1.00 0.00 H new ATOM 0 HA HIS A 26 8.111 1.131 1.587 1.00 0.00 H new ATOM 0 HB2 HIS A 26 7.717 2.613 3.578 1.00 0.00 H new ATOM 0 HB3 HIS A 26 8.374 1.018 3.888 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.029 4.623 3.430 1.00 0.00 H new ATOM 0 HE1 HIS A 26 12.071 2.508 6.480 1.00 0.00 H new ATOM 0 HE2 HIS A 26 11.904 4.734 5.159 1.00 0.00 H new TER 444 HIS A 26