USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=3 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+ -114:sc= 0.104 (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 74:sc= 0.909 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= -0.157 X(o=-0.16,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.676 -7.953 -2.842 1.00 0.00 N ATOM 2 CA GLY A 1 -15.159 -8.651 -1.677 1.00 0.00 C ATOM 3 C GLY A 1 -14.841 -7.670 -0.547 1.00 0.00 C ATOM 4 O GLY A 1 -14.873 -6.457 -0.746 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.667 -8.226 -2.999 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.620 -6.926 -2.685 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.111 -8.207 -3.678 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.890 -9.383 -1.333 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.259 -9.203 -1.949 1.00 0.00 H new ATOM 8 N LEU A 2 -14.541 -8.233 0.615 1.00 0.00 N ATOM 9 CA LEU A 2 -14.235 -7.423 1.782 1.00 0.00 C ATOM 10 C LEU A 2 -12.919 -6.677 1.548 1.00 0.00 C ATOM 11 O LEU A 2 -12.741 -5.560 2.031 1.00 0.00 O ATOM 12 CB LEU A 2 -14.237 -8.285 3.047 1.00 0.00 C ATOM 13 CG LEU A 2 -13.897 -7.560 4.351 1.00 0.00 C ATOM 14 CD1 LEU A 2 -14.952 -6.502 4.682 1.00 0.00 C ATOM 15 CD2 LEU A 2 -13.705 -8.556 5.496 1.00 0.00 C ATOM 0 H LEU A 2 -14.503 -9.240 0.773 1.00 0.00 H new ATOM 0 HA LEU A 2 -15.007 -6.669 1.936 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -15.223 -8.739 3.153 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.525 -9.099 2.910 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.950 -7.038 4.215 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -14.686 -6.002 5.613 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -14.997 -5.769 3.877 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -15.925 -6.981 4.792 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.464 -8.016 6.412 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -14.623 -9.125 5.641 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -12.890 -9.238 5.252 1.00 0.00 H new ATOM 27 N PHE A 3 -12.033 -7.325 0.806 1.00 0.00 N ATOM 28 CA PHE A 3 -10.749 -6.725 0.482 1.00 0.00 C ATOM 29 C PHE A 3 -10.934 -5.365 -0.192 1.00 0.00 C ATOM 30 O PHE A 3 -10.175 -4.432 0.067 1.00 0.00 O ATOM 31 CB PHE A 3 -10.048 -7.673 -0.493 1.00 0.00 C ATOM 32 CG PHE A 3 -8.688 -7.169 -0.981 1.00 0.00 C ATOM 33 CD1 PHE A 3 -7.645 -7.079 -0.113 1.00 0.00 C ATOM 34 CD2 PHE A 3 -8.522 -6.810 -2.282 1.00 0.00 C ATOM 35 CE1 PHE A 3 -6.382 -6.611 -0.565 1.00 0.00 C ATOM 36 CE2 PHE A 3 -7.260 -6.343 -2.734 1.00 0.00 C ATOM 37 CZ PHE A 3 -6.216 -6.253 -1.866 1.00 0.00 C ATOM 0 H PHE A 3 -12.178 -8.258 0.420 1.00 0.00 H new ATOM 0 HA PHE A 3 -10.168 -6.573 1.392 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.913 -8.641 -0.010 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -10.695 -7.835 -1.355 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -7.777 -7.363 0.920 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -9.350 -6.880 -2.971 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.554 -6.540 0.125 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -7.128 -6.059 -3.768 1.00 0.00 H new ATOM 0 HZ PHE A 3 -5.256 -5.897 -2.210 1.00 0.00 H new ATOM 47 N GLY A 4 -11.947 -5.294 -1.043 1.00 0.00 N ATOM 48 CA GLY A 4 -12.226 -4.069 -1.774 1.00 0.00 C ATOM 49 C GLY A 4 -12.569 -2.927 -0.816 1.00 0.00 C ATOM 50 O GLY A 4 -12.168 -1.785 -1.038 1.00 0.00 O ATOM 0 H GLY A 4 -12.585 -6.065 -1.243 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.360 -3.795 -2.377 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.055 -4.233 -2.463 1.00 0.00 H new ATOM 54 N LYS A 5 -13.308 -3.273 0.228 1.00 0.00 N ATOM 55 CA LYS A 5 -13.732 -2.284 1.205 1.00 0.00 C ATOM 56 C LYS A 5 -12.530 -1.859 2.050 1.00 0.00 C ATOM 57 O LYS A 5 -12.248 -0.669 2.181 1.00 0.00 O ATOM 58 CB LYS A 5 -14.907 -2.816 2.030 1.00 0.00 C ATOM 59 CG LYS A 5 -16.153 -2.993 1.159 1.00 0.00 C ATOM 60 CD LYS A 5 -17.285 -3.649 1.950 1.00 0.00 C ATOM 61 CE LYS A 5 -18.563 -3.732 1.113 1.00 0.00 C ATOM 62 NZ LYS A 5 -19.650 -4.371 1.887 1.00 0.00 N ATOM 0 H LYS A 5 -13.624 -4.224 0.419 1.00 0.00 H new ATOM 0 HA LYS A 5 -14.102 -1.389 0.705 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -14.636 -3.770 2.482 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -15.124 -2.127 2.846 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -16.480 -2.023 0.785 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -15.910 -3.604 0.290 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -16.984 -4.650 2.261 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -17.477 -3.078 2.858 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -18.868 -2.732 0.804 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -18.373 -4.302 0.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -20.510 -4.419 1.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -19.363 -5.332 2.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -19.843 -3.811 2.742 1.00 0.00 H new ATOM 76 N LEU A 6 -11.853 -2.855 2.602 1.00 0.00 N ATOM 77 CA LEU A 6 -10.636 -2.607 3.354 1.00 0.00 C ATOM 78 C LEU A 6 -9.752 -1.629 2.579 1.00 0.00 C ATOM 79 O LEU A 6 -9.258 -0.653 3.141 1.00 0.00 O ATOM 80 CB LEU A 6 -9.939 -3.925 3.698 1.00 0.00 C ATOM 81 CG LEU A 6 -10.634 -4.799 4.743 1.00 0.00 C ATOM 82 CD1 LEU A 6 -10.080 -6.225 4.724 1.00 0.00 C ATOM 83 CD2 LEU A 6 -10.542 -4.168 6.134 1.00 0.00 C ATOM 0 H LEU A 6 -12.125 -3.836 2.543 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.869 -2.138 4.310 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.831 -4.506 2.782 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -8.933 -3.699 4.053 1.00 0.00 H new ATOM 0 HG LEU A 6 -11.691 -4.861 4.486 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -10.592 -6.824 5.477 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -10.240 -6.665 3.740 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.012 -6.203 4.942 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -11.044 -4.809 6.858 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.495 -4.055 6.414 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -11.022 -3.189 6.122 1.00 0.00 H new ATOM 95 N ILE A 7 -9.581 -1.923 1.299 1.00 0.00 N ATOM 96 CA ILE A 7 -8.659 -1.163 0.471 1.00 0.00 C ATOM 97 C ILE A 7 -9.186 0.265 0.310 1.00 0.00 C ATOM 98 O ILE A 7 -8.438 1.228 0.471 1.00 0.00 O ATOM 99 CB ILE A 7 -8.412 -1.881 -0.856 1.00 0.00 C ATOM 100 CG1 ILE A 7 -7.491 -3.088 -0.663 1.00 0.00 C ATOM 101 CG2 ILE A 7 -7.874 -0.913 -1.912 1.00 0.00 C ATOM 102 CD1 ILE A 7 -6.023 -2.655 -0.616 1.00 0.00 C ATOM 0 H ILE A 7 -10.066 -2.678 0.814 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.684 -1.092 0.953 1.00 0.00 H new ATOM 0 HB ILE A 7 -9.366 -2.259 -1.222 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.751 -3.605 0.261 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -7.639 -3.797 -1.478 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.707 -1.450 -2.846 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.598 -0.115 -2.076 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -6.933 -0.484 -1.567 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.389 -3.531 -0.478 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.760 -2.160 -1.551 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.874 -1.965 0.214 1.00 0.00 H new ATOM 114 N LYS A 8 -10.469 0.355 -0.008 1.00 0.00 N ATOM 115 CA LYS A 8 -11.138 1.644 -0.060 1.00 0.00 C ATOM 116 C LYS A 8 -10.759 2.461 1.178 1.00 0.00 C ATOM 117 O LYS A 8 -10.390 3.628 1.067 1.00 0.00 O ATOM 118 CB LYS A 8 -12.646 1.459 -0.235 1.00 0.00 C ATOM 119 CG LYS A 8 -13.332 2.793 -0.541 1.00 0.00 C ATOM 120 CD LYS A 8 -13.229 3.132 -2.030 1.00 0.00 C ATOM 121 CE LYS A 8 -13.972 4.432 -2.348 1.00 0.00 C ATOM 122 NZ LYS A 8 -13.858 4.754 -3.787 1.00 0.00 N ATOM 0 H LYS A 8 -11.063 -0.443 -0.232 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.806 2.210 -0.931 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -12.838 0.754 -1.044 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.070 1.028 0.672 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -14.380 2.743 -0.247 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.873 3.586 0.049 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.181 3.229 -2.313 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.645 2.317 -2.622 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -15.022 4.334 -2.073 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -13.561 5.248 -1.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -14.367 5.639 -3.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -12.855 4.867 -4.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -14.271 3.983 -4.349 1.00 0.00 H new ATOM 136 N LYS A 9 -10.864 1.812 2.329 1.00 0.00 N ATOM 137 CA LYS A 9 -10.739 2.513 3.597 1.00 0.00 C ATOM 138 C LYS A 9 -9.308 3.033 3.748 1.00 0.00 C ATOM 139 O LYS A 9 -9.093 4.132 4.256 1.00 0.00 O ATOM 140 CB LYS A 9 -11.194 1.618 4.750 1.00 0.00 C ATOM 141 CG LYS A 9 -12.707 1.396 4.710 1.00 0.00 C ATOM 142 CD LYS A 9 -13.448 2.556 5.378 1.00 0.00 C ATOM 143 CE LYS A 9 -14.957 2.301 5.402 1.00 0.00 C ATOM 144 NZ LYS A 9 -15.666 3.445 6.018 1.00 0.00 N ATOM 0 H LYS A 9 -11.034 0.810 2.410 1.00 0.00 H new ATOM 0 HA LYS A 9 -11.397 3.381 3.620 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -10.681 0.658 4.694 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.915 2.074 5.700 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -13.037 1.296 3.676 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -12.955 0.462 5.215 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -13.082 2.688 6.396 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -13.240 3.482 4.842 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -15.321 2.144 4.387 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -15.169 1.390 5.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -16.689 3.256 6.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -15.330 3.577 6.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -15.478 4.307 5.468 1.00 0.00 H new ATOM 158 N PHE A 10 -8.366 2.218 3.297 1.00 0.00 N ATOM 159 CA PHE A 10 -6.962 2.587 3.363 1.00 0.00 C ATOM 160 C PHE A 10 -6.629 3.664 2.329 1.00 0.00 C ATOM 161 O PHE A 10 -5.763 4.505 2.560 1.00 0.00 O ATOM 162 CB PHE A 10 -6.153 1.327 3.050 1.00 0.00 C ATOM 163 CG PHE A 10 -6.482 0.135 3.952 1.00 0.00 C ATOM 164 CD1 PHE A 10 -6.980 0.344 5.199 1.00 0.00 C ATOM 165 CD2 PHE A 10 -6.277 -1.132 3.504 1.00 0.00 C ATOM 166 CE1 PHE A 10 -7.285 -0.762 6.036 1.00 0.00 C ATOM 167 CE2 PHE A 10 -6.584 -2.239 4.340 1.00 0.00 C ATOM 168 CZ PHE A 10 -7.081 -2.030 5.588 1.00 0.00 C ATOM 0 H PHE A 10 -8.547 1.303 2.884 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.728 2.985 4.350 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.329 1.043 2.012 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -5.092 1.557 3.142 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -7.144 1.351 5.553 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.881 -1.297 2.513 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -7.679 -0.596 7.028 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -6.423 -3.246 3.984 1.00 0.00 H new ATOM 0 HZ PHE A 10 -7.314 -2.871 6.224 1.00 0.00 H new ATOM 178 N GLY A 11 -7.335 3.601 1.209 1.00 0.00 N ATOM 179 CA GLY A 11 -7.019 4.456 0.077 1.00 0.00 C ATOM 180 C GLY A 11 -5.815 3.915 -0.698 1.00 0.00 C ATOM 181 O GLY A 11 -4.978 4.684 -1.167 1.00 0.00 O ATOM 0 H GLY A 11 -8.124 2.972 1.061 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.882 4.523 -0.585 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.807 5.466 0.427 1.00 0.00 H new ATOM 185 N ARG A 12 -5.769 2.596 -0.811 1.00 0.00 N ATOM 186 CA ARG A 12 -4.690 1.943 -1.532 1.00 0.00 C ATOM 187 C ARG A 12 -3.339 2.306 -0.909 1.00 0.00 C ATOM 188 O ARG A 12 -2.328 2.373 -1.606 1.00 0.00 O ATOM 189 CB ARG A 12 -4.688 2.351 -3.007 1.00 0.00 C ATOM 190 CG ARG A 12 -6.053 2.091 -3.648 1.00 0.00 C ATOM 191 CD ARG A 12 -6.003 2.333 -5.158 1.00 0.00 C ATOM 192 NE ARG A 12 -5.808 3.774 -5.434 1.00 0.00 N ATOM 193 CZ ARG A 12 -5.543 4.278 -6.647 1.00 0.00 C ATOM 194 NH1 ARG A 12 -5.548 3.476 -7.721 1.00 0.00 N ATOM 195 NH2 ARG A 12 -5.275 5.583 -6.786 1.00 0.00 N ATOM 0 H ARG A 12 -6.462 1.961 -0.415 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.849 0.867 -1.463 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.436 3.408 -3.096 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.919 1.794 -3.541 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.362 1.065 -3.450 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.801 2.742 -3.196 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.190 1.756 -5.600 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.928 1.988 -5.621 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.880 4.424 -4.652 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.753 2.483 -7.615 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.346 3.859 -8.645 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.273 6.193 -5.969 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.073 5.967 -7.709 1.00 0.00 H new ATOM 209 N LYS A 13 -3.367 2.530 0.397 1.00 0.00 N ATOM 210 CA LYS A 13 -2.142 2.753 1.144 1.00 0.00 C ATOM 211 C LYS A 13 -1.413 1.420 1.329 1.00 0.00 C ATOM 212 O LYS A 13 -0.186 1.385 1.408 1.00 0.00 O ATOM 213 CB LYS A 13 -2.440 3.478 2.458 1.00 0.00 C ATOM 214 CG LYS A 13 -2.749 4.956 2.210 1.00 0.00 C ATOM 215 CD LYS A 13 -1.462 5.777 2.115 1.00 0.00 C ATOM 216 CE LYS A 13 -1.773 7.264 1.935 1.00 0.00 C ATOM 217 NZ LYS A 13 -0.520 8.047 1.838 1.00 0.00 N ATOM 0 H LYS A 13 -4.219 2.562 0.956 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.472 3.410 0.589 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.286 3.004 2.955 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.585 3.389 3.129 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.321 5.062 1.288 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.372 5.341 3.017 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.867 5.633 3.017 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.862 5.423 1.277 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.371 7.410 1.035 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.368 7.622 2.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.749 9.054 1.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.036 7.921 2.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.034 7.716 1.022 1.00 0.00 H new ATOM 231 N ALA A 14 -2.200 0.355 1.393 1.00 0.00 N ATOM 232 CA ALA A 14 -1.643 -0.982 1.496 1.00 0.00 C ATOM 233 C ALA A 14 -0.854 -1.303 0.224 1.00 0.00 C ATOM 234 O ALA A 14 0.226 -1.886 0.290 1.00 0.00 O ATOM 235 CB ALA A 14 -2.768 -1.985 1.754 1.00 0.00 C ATOM 0 H ALA A 14 -3.219 0.392 1.375 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.951 -1.045 2.336 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.350 -2.989 1.831 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.276 -1.731 2.684 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.481 -1.952 0.930 1.00 0.00 H new ATOM 241 N ILE A 15 -1.427 -0.907 -0.903 1.00 0.00 N ATOM 242 CA ILE A 15 -0.797 -1.154 -2.189 1.00 0.00 C ATOM 243 C ILE A 15 0.446 -0.272 -2.321 1.00 0.00 C ATOM 244 O ILE A 15 1.489 -0.728 -2.788 1.00 0.00 O ATOM 245 CB ILE A 15 -1.806 -0.969 -3.324 1.00 0.00 C ATOM 246 CG1 ILE A 15 -2.881 -2.057 -3.284 1.00 0.00 C ATOM 247 CG2 ILE A 15 -1.100 -0.910 -4.680 1.00 0.00 C ATOM 248 CD1 ILE A 15 -4.168 -1.580 -3.960 1.00 0.00 C ATOM 0 H ILE A 15 -2.320 -0.417 -0.952 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.462 -2.189 -2.257 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.310 -0.013 -3.181 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.515 -2.954 -3.783 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.089 -2.330 -2.249 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.840 -0.778 -5.470 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.403 -0.072 -4.691 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.553 -1.838 -4.846 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.916 -2.372 -3.918 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.545 -0.697 -3.443 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.961 -1.331 -5.001 1.00 0.00 H new ATOM 260 N SER A 16 0.295 0.976 -1.901 1.00 0.00 N ATOM 261 CA SER A 16 1.383 1.933 -1.990 1.00 0.00 C ATOM 262 C SER A 16 2.575 1.449 -1.162 1.00 0.00 C ATOM 263 O SER A 16 3.723 1.583 -1.583 1.00 0.00 O ATOM 264 CB SER A 16 0.938 3.319 -1.518 1.00 0.00 C ATOM 265 OG SER A 16 -0.052 3.882 -2.375 1.00 0.00 O ATOM 0 H SER A 16 -0.566 1.346 -1.498 1.00 0.00 H new ATOM 0 HA SER A 16 1.683 2.013 -3.035 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.542 3.247 -0.505 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.802 3.983 -1.477 1.00 0.00 H new ATOM 0 HG SER A 16 -0.909 3.431 -2.225 1.00 0.00 H new ATOM 271 N TYR A 17 2.262 0.896 0.000 1.00 0.00 N ATOM 272 CA TYR A 17 3.294 0.407 0.898 1.00 0.00 C ATOM 273 C TYR A 17 3.938 -0.869 0.351 1.00 0.00 C ATOM 274 O TYR A 17 5.130 -1.100 0.546 1.00 0.00 O ATOM 275 CB TYR A 17 2.588 0.082 2.216 1.00 0.00 C ATOM 276 CG TYR A 17 3.520 -0.448 3.307 1.00 0.00 C ATOM 277 CD1 TYR A 17 4.198 0.433 4.125 1.00 0.00 C ATOM 278 CD2 TYR A 17 3.681 -1.808 3.475 1.00 0.00 C ATOM 279 CE1 TYR A 17 5.076 -0.066 5.152 1.00 0.00 C ATOM 280 CE2 TYR A 17 4.558 -2.308 4.503 1.00 0.00 C ATOM 281 CZ TYR A 17 5.211 -1.413 5.291 1.00 0.00 C ATOM 282 OH TYR A 17 6.040 -1.884 6.261 1.00 0.00 O ATOM 0 H TYR A 17 1.308 0.776 0.341 1.00 0.00 H new ATOM 0 HA TYR A 17 4.081 1.151 1.018 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.092 0.981 2.582 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.810 -0.657 2.027 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.070 1.497 3.995 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.150 -2.498 2.836 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.615 0.613 5.797 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.694 -3.370 4.644 1.00 0.00 H new ATOM 0 HH TYR A 17 6.038 -2.864 6.246 1.00 0.00 H new ATOM 292 N ALA A 18 3.119 -1.664 -0.323 1.00 0.00 N ATOM 293 CA ALA A 18 3.597 -2.903 -0.913 1.00 0.00 C ATOM 294 C ALA A 18 4.593 -2.580 -2.029 1.00 0.00 C ATOM 295 O ALA A 18 5.639 -3.217 -2.135 1.00 0.00 O ATOM 296 CB ALA A 18 2.405 -3.722 -1.414 1.00 0.00 C ATOM 0 H ALA A 18 2.128 -1.474 -0.473 1.00 0.00 H new ATOM 0 HA ALA A 18 4.119 -3.507 -0.170 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.763 -4.652 -1.857 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.743 -3.949 -0.579 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.860 -3.149 -2.164 1.00 0.00 H new ATOM 302 N VAL A 19 4.232 -1.590 -2.832 1.00 0.00 N ATOM 303 CA VAL A 19 5.062 -1.199 -3.958 1.00 0.00 C ATOM 304 C VAL A 19 6.335 -0.527 -3.439 1.00 0.00 C ATOM 305 O VAL A 19 7.428 -0.789 -3.938 1.00 0.00 O ATOM 306 CB VAL A 19 4.265 -0.309 -4.914 1.00 0.00 C ATOM 307 CG1 VAL A 19 5.185 0.366 -5.933 1.00 0.00 C ATOM 308 CG2 VAL A 19 3.162 -1.106 -5.614 1.00 0.00 C ATOM 0 H VAL A 19 3.375 -1.047 -2.725 1.00 0.00 H new ATOM 0 HA VAL A 19 5.366 -2.076 -4.529 1.00 0.00 H new ATOM 0 HB VAL A 19 3.790 0.474 -4.323 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.592 0.992 -6.600 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.916 0.983 -5.411 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.703 -0.396 -6.516 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.611 -0.450 -6.288 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.608 -1.920 -6.185 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.481 -1.516 -4.869 1.00 0.00 H new ATOM 318 N LYS A 20 6.151 0.325 -2.440 1.00 0.00 N ATOM 319 CA LYS A 20 7.273 1.021 -1.834 1.00 0.00 C ATOM 320 C LYS A 20 8.263 -0.004 -1.278 1.00 0.00 C ATOM 321 O LYS A 20 9.466 0.100 -1.513 1.00 0.00 O ATOM 322 CB LYS A 20 6.780 2.026 -0.791 1.00 0.00 C ATOM 323 CG LYS A 20 7.955 2.706 -0.086 1.00 0.00 C ATOM 324 CD LYS A 20 8.745 3.584 -1.059 1.00 0.00 C ATOM 325 CE LYS A 20 9.690 4.522 -0.306 1.00 0.00 C ATOM 326 NZ LYS A 20 10.461 5.353 -1.258 1.00 0.00 N ATOM 0 H LYS A 20 5.242 0.549 -2.036 1.00 0.00 H new ATOM 0 HA LYS A 20 7.806 1.608 -2.582 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.156 2.778 -1.273 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.156 1.517 -0.057 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.586 3.314 0.740 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.613 1.950 0.344 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.318 2.954 -1.740 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.056 4.168 -1.669 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.118 5.163 0.365 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.372 3.940 0.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.098 5.984 -0.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 11.022 4.737 -1.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.806 5.922 -1.831 1.00 0.00 H new ATOM 340 N LYS A 21 7.721 -0.971 -0.554 1.00 0.00 N ATOM 341 CA LYS A 21 8.544 -2.006 0.050 1.00 0.00 C ATOM 342 C LYS A 21 9.297 -2.758 -1.048 1.00 0.00 C ATOM 343 O LYS A 21 10.474 -3.079 -0.889 1.00 0.00 O ATOM 344 CB LYS A 21 7.695 -2.912 0.945 1.00 0.00 C ATOM 345 CG LYS A 21 8.561 -3.968 1.635 1.00 0.00 C ATOM 346 CD LYS A 21 7.728 -4.814 2.600 1.00 0.00 C ATOM 347 CE LYS A 21 8.584 -5.901 3.254 1.00 0.00 C ATOM 348 NZ LYS A 21 7.771 -6.704 4.195 1.00 0.00 N ATOM 0 H LYS A 21 6.721 -1.060 -0.371 1.00 0.00 H new ATOM 0 HA LYS A 21 9.294 -1.562 0.705 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.182 -2.310 1.695 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.925 -3.401 0.348 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.022 -4.612 0.886 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.371 -3.481 2.178 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.295 -4.175 3.369 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.898 -5.273 2.063 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.009 -6.549 2.487 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.420 -5.444 3.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.367 -7.437 4.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.386 -6.085 4.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.988 -7.155 3.680 1.00 0.00 H new ATOM 362 N ALA A 22 8.589 -3.017 -2.137 1.00 0.00 N ATOM 363 CA ALA A 22 9.104 -3.897 -3.173 1.00 0.00 C ATOM 364 C ALA A 22 9.943 -3.081 -4.158 1.00 0.00 C ATOM 365 O ALA A 22 10.405 -3.608 -5.169 1.00 0.00 O ATOM 366 CB ALA A 22 7.939 -4.617 -3.856 1.00 0.00 C ATOM 0 H ALA A 22 7.663 -2.633 -2.325 1.00 0.00 H new ATOM 0 HA ALA A 22 9.752 -4.660 -2.742 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.325 -5.277 -4.633 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.392 -5.205 -3.119 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.269 -3.882 -4.303 1.00 0.00 H new ATOM 372 N ARG A 23 10.115 -1.810 -3.828 1.00 0.00 N ATOM 373 CA ARG A 23 11.048 -0.967 -4.557 1.00 0.00 C ATOM 374 C ARG A 23 11.949 -0.207 -3.582 1.00 0.00 C ATOM 375 O ARG A 23 12.509 0.832 -3.930 1.00 0.00 O ATOM 376 CB ARG A 23 10.307 0.035 -5.445 1.00 0.00 C ATOM 377 CG ARG A 23 9.515 -0.683 -6.539 1.00 0.00 C ATOM 378 CD ARG A 23 8.877 0.321 -7.501 1.00 0.00 C ATOM 379 NE ARG A 23 8.129 -0.396 -8.558 1.00 0.00 N ATOM 380 CZ ARG A 23 7.526 0.206 -9.593 1.00 0.00 C ATOM 381 NH1 ARG A 23 7.553 1.542 -9.698 1.00 0.00 N ATOM 382 NH2 ARG A 23 6.898 -0.527 -10.522 1.00 0.00 N ATOM 0 H ARG A 23 9.624 -1.343 -3.066 1.00 0.00 H new ATOM 0 HA ARG A 23 11.656 -1.614 -5.189 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.631 0.635 -4.836 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.021 0.721 -5.899 1.00 0.00 H new ATOM 0 HG2 ARG A 23 10.175 -1.352 -7.091 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.740 -1.301 -6.086 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.206 0.984 -6.955 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.648 0.947 -7.950 1.00 0.00 H new ATOM 0 HE ARG A 23 8.069 -1.412 -8.495 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.032 2.100 -8.991 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.095 2.001 -10.485 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.878 -1.544 -10.442 1.00 0.00 H new ATOM 0 HH22 ARG A 23 6.439 -0.068 -11.309 1.00 0.00 H new ATOM 396 N GLY A 24 12.062 -0.754 -2.381 1.00 0.00 N ATOM 397 CA GLY A 24 12.802 -0.088 -1.322 1.00 0.00 C ATOM 398 C GLY A 24 12.338 -0.567 0.055 1.00 0.00 C ATOM 399 O GLY A 24 11.404 -0.009 0.627 1.00 0.00 O ATOM 0 H GLY A 24 11.654 -1.651 -2.117 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.868 -0.284 -1.439 1.00 0.00 H new ATOM 0 HA3 GLY A 24 12.666 0.991 -1.401 1.00 0.00 H new ATOM 403 N LYS A 25 13.014 -1.595 0.547 1.00 0.00 N ATOM 404 CA LYS A 25 12.626 -2.213 1.804 1.00 0.00 C ATOM 405 C LYS A 25 12.910 -1.243 2.953 1.00 0.00 C ATOM 406 O LYS A 25 12.112 -1.125 3.881 1.00 0.00 O ATOM 407 CB LYS A 25 13.307 -3.573 1.965 1.00 0.00 C ATOM 408 CG LYS A 25 12.836 -4.553 0.888 1.00 0.00 C ATOM 409 CD LYS A 25 13.601 -5.874 0.976 1.00 0.00 C ATOM 410 CE LYS A 25 13.209 -6.813 -0.167 1.00 0.00 C ATOM 411 NZ LYS A 25 13.981 -6.493 -1.388 1.00 0.00 N ATOM 0 H LYS A 25 13.828 -2.015 0.098 1.00 0.00 H new ATOM 0 HA LYS A 25 11.555 -2.416 1.814 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.388 -3.452 1.904 1.00 0.00 H new ATOM 0 HB3 LYS A 25 13.087 -3.979 2.952 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.768 -4.739 1.003 1.00 0.00 H new ATOM 0 HG3 LYS A 25 12.979 -4.111 -0.098 1.00 0.00 H new ATOM 0 HD2 LYS A 25 14.673 -5.680 0.941 1.00 0.00 H new ATOM 0 HD3 LYS A 25 13.395 -6.354 1.933 1.00 0.00 H new ATOM 0 HE2 LYS A 25 13.391 -7.847 0.125 1.00 0.00 H new ATOM 0 HE3 LYS A 25 12.142 -6.723 -0.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 13.703 -7.139 -2.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 13.786 -5.512 -1.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 14.997 -6.602 -1.195 1.00 0.00 H new ATOM 425 N HIS A 26 14.049 -0.575 2.853 1.00 0.00 N ATOM 426 CA HIS A 26 14.456 0.369 3.880 1.00 0.00 C ATOM 427 C HIS A 26 15.094 1.596 3.227 1.00 0.00 C ATOM 428 O HIS A 26 15.993 1.454 2.432 1.00 0.00 O ATOM 429 CB HIS A 26 15.375 -0.303 4.903 1.00 0.00 C ATOM 430 CG HIS A 26 14.724 -1.435 5.663 1.00 0.00 C ATOM 431 ND1 HIS A 26 13.994 -1.237 6.821 1.00 0.00 N ATOM 432 CD2 HIS A 26 14.701 -2.777 5.417 1.00 0.00 C ATOM 433 CE1 HIS A 26 13.556 -2.414 7.246 1.00 0.00 C ATOM 434 NE2 HIS A 26 13.996 -3.366 6.375 1.00 0.00 N ATOM 435 OXT HIS A 26 14.587 2.724 3.604 1.00 0.00 O ATOM 0 H HIS A 26 14.703 -0.669 2.076 1.00 0.00 H new ATOM 0 HA HIS A 26 13.580 0.709 4.433 1.00 0.00 H new ATOM 0 HB2 HIS A 26 16.257 -0.684 4.389 1.00 0.00 H new ATOM 0 HB3 HIS A 26 15.720 0.447 5.614 1.00 0.00 H new ATOM 0 HD2 HIS A 26 15.176 -3.275 4.585 1.00 0.00 H new ATOM 0 HE1 HIS A 26 12.956 -2.588 8.127 1.00 0.00 H new ATOM 0 HE2 HIS A 26 13.813 -4.367 6.448 1.00 0.00 H new TER 444 HIS A 26