USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 370 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 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 20 LYS NZ :NH3+ -162:sc= -0.0306 (180deg=-0.441) USER MOD Single : A 21 SER OG : rot 78:sc= 0.692 USER MOD Single : A 22 HIS : no HD1:sc=-0.000405 X(o=-0.00041,f=-0.15) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 160:sc= -0.0531 (180deg=-0.499) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 141:sc= 0.222 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -6.03! C(o=-6!,f=-8.5!) USER MOD Single : A 40 LYS NZ :NH3+ -146:sc= -0.279 (180deg=-1.53!) USER MOD Single : A 45 ASN : amide:sc= -2.46! C(o=-2.5!,f=-6.1!) USER MOD ----------------------------------------------------------------- ATOM 21 N ALA A 2 -11.627 -1.996 0.857 1.00 0.00 N ATOM 22 CA ALA A 2 -12.004 -0.587 0.854 1.00 0.00 C ATOM 23 C ALA A 2 -11.347 0.144 2.023 1.00 0.00 C ATOM 24 O ALA A 2 -10.833 1.252 1.868 1.00 0.00 O ATOM 25 CB ALA A 2 -13.521 -0.455 0.965 1.00 0.00 C ATOM 0 HA ALA A 2 -11.665 -0.141 -0.081 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -13.796 0.600 0.962 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -13.993 -0.955 0.119 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -13.859 -0.916 1.893 1.00 0.00 H new ATOM 31 N GLY A 3 -11.356 -0.487 3.193 1.00 0.00 N ATOM 32 CA GLY A 3 -10.748 0.123 4.370 1.00 0.00 C ATOM 33 C GLY A 3 -9.242 0.290 4.161 1.00 0.00 C ATOM 34 O GLY A 3 -8.661 1.295 4.554 1.00 0.00 O ATOM 0 H GLY A 3 -11.770 -1.406 3.351 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.205 1.093 4.563 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.934 -0.497 5.247 1.00 0.00 H new ATOM 38 N LEU A 4 -8.639 -0.709 3.535 1.00 0.00 N ATOM 39 CA LEU A 4 -7.204 -0.708 3.262 1.00 0.00 C ATOM 40 C LEU A 4 -6.841 0.490 2.376 1.00 0.00 C ATOM 41 O LEU A 4 -5.871 1.215 2.645 1.00 0.00 O ATOM 42 CB LEU A 4 -6.895 -2.054 2.565 1.00 0.00 C ATOM 43 CG LEU A 4 -5.397 -2.294 2.265 1.00 0.00 C ATOM 44 CD1 LEU A 4 -5.053 -1.791 0.862 1.00 0.00 C ATOM 45 CD2 LEU A 4 -4.500 -1.622 3.308 1.00 0.00 C ATOM 0 H LEU A 4 -9.125 -1.541 3.202 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.613 -0.611 4.173 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.261 -2.866 3.193 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.452 -2.100 1.629 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.213 -3.367 2.314 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.996 -1.965 0.662 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.654 -2.325 0.126 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.263 -0.724 0.796 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.454 -1.812 3.065 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.683 -0.548 3.308 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.723 -2.028 4.295 1.00 0.00 H new ATOM 57 N LEU A 5 -7.645 0.707 1.342 1.00 0.00 N ATOM 58 CA LEU A 5 -7.424 1.823 0.434 1.00 0.00 C ATOM 59 C LEU A 5 -7.583 3.152 1.161 1.00 0.00 C ATOM 60 O LEU A 5 -6.795 4.078 0.962 1.00 0.00 O ATOM 61 CB LEU A 5 -8.427 1.762 -0.714 1.00 0.00 C ATOM 62 CG LEU A 5 -8.136 0.549 -1.599 1.00 0.00 C ATOM 63 CD1 LEU A 5 -9.263 0.391 -2.621 1.00 0.00 C ATOM 64 CD2 LEU A 5 -6.800 0.738 -2.331 1.00 0.00 C ATOM 0 H LEU A 5 -8.452 0.127 1.113 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.408 1.750 0.046 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -9.441 1.699 -0.319 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.371 2.676 -1.306 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.074 -0.344 -0.977 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -9.061 -0.472 -3.255 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -10.209 0.245 -2.100 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -9.323 1.288 -3.238 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.603 -0.131 -2.958 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.850 1.631 -2.954 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.998 0.849 -1.601 1.00 0.00 H new ATOM 76 N ARG A 6 -8.606 3.242 2.003 1.00 0.00 N ATOM 77 CA ARG A 6 -8.856 4.470 2.749 1.00 0.00 C ATOM 78 C ARG A 6 -7.664 4.801 3.640 1.00 0.00 C ATOM 79 O ARG A 6 -7.239 5.951 3.728 1.00 0.00 O ATOM 80 CB ARG A 6 -10.110 4.307 3.612 1.00 0.00 C ATOM 81 CG ARG A 6 -10.448 5.633 4.330 1.00 0.00 C ATOM 82 CD ARG A 6 -9.943 5.607 5.780 1.00 0.00 C ATOM 83 NE ARG A 6 -10.324 6.837 6.468 1.00 0.00 N ATOM 84 CZ ARG A 6 -9.832 7.143 7.666 1.00 0.00 C ATOM 85 NH1 ARG A 6 -10.178 8.261 8.245 1.00 0.00 N ATOM 86 NH2 ARG A 6 -9.000 6.331 8.260 1.00 0.00 N ATOM 0 H ARG A 6 -9.269 2.489 2.185 1.00 0.00 H new ATOM 0 HA ARG A 6 -9.005 5.284 2.040 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -10.950 3.999 2.989 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -9.953 3.518 4.347 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.994 6.468 3.796 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -11.526 5.795 4.318 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.359 4.746 6.302 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.859 5.495 5.793 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.982 7.476 6.021 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.824 8.898 7.779 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.802 8.497 9.163 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.726 5.460 7.806 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -8.624 6.568 9.178 1.00 0.00 H new ATOM 100 N PHE A 7 -7.142 3.787 4.314 1.00 0.00 N ATOM 101 CA PHE A 7 -6.009 3.968 5.205 1.00 0.00 C ATOM 102 C PHE A 7 -4.796 4.485 4.434 1.00 0.00 C ATOM 103 O PHE A 7 -4.109 5.407 4.871 1.00 0.00 O ATOM 104 CB PHE A 7 -5.667 2.629 5.861 1.00 0.00 C ATOM 105 CG PHE A 7 -4.605 2.823 6.913 1.00 0.00 C ATOM 106 CD1 PHE A 7 -3.261 2.607 6.595 1.00 0.00 C ATOM 107 CD2 PHE A 7 -4.966 3.214 8.209 1.00 0.00 C ATOM 108 CE1 PHE A 7 -2.275 2.785 7.571 1.00 0.00 C ATOM 109 CE2 PHE A 7 -3.979 3.392 9.185 1.00 0.00 C ATOM 110 CZ PHE A 7 -2.633 3.178 8.866 1.00 0.00 C ATOM 0 H PHE A 7 -7.487 2.829 4.260 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.272 4.700 5.968 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.561 2.197 6.311 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.318 1.924 5.106 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -2.984 2.303 5.596 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.005 3.378 8.455 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.236 2.619 7.325 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.256 3.694 10.184 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.871 3.316 9.619 1.00 0.00 H new ATOM 120 N LEU A 8 -4.530 3.893 3.285 1.00 0.00 N ATOM 121 CA LEU A 8 -3.382 4.326 2.506 1.00 0.00 C ATOM 122 C LEU A 8 -3.547 5.774 2.078 1.00 0.00 C ATOM 123 O LEU A 8 -2.603 6.552 2.124 1.00 0.00 O ATOM 124 CB LEU A 8 -3.199 3.429 1.279 1.00 0.00 C ATOM 125 CG LEU A 8 -2.709 2.039 1.712 1.00 0.00 C ATOM 126 CD1 LEU A 8 -3.055 1.042 0.613 1.00 0.00 C ATOM 127 CD2 LEU A 8 -1.179 2.022 1.914 1.00 0.00 C ATOM 0 H LEU A 8 -5.074 3.133 2.878 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.492 4.247 3.131 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.142 3.339 0.740 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.481 3.879 0.593 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.190 1.780 2.655 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.714 0.048 0.903 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -4.134 1.026 0.463 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.564 1.338 -0.314 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.863 1.025 2.220 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.686 2.288 0.979 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.906 2.742 2.686 1.00 0.00 H new ATOM 139 N LEU A 9 -4.754 6.135 1.683 1.00 0.00 N ATOM 140 CA LEU A 9 -5.025 7.502 1.260 1.00 0.00 C ATOM 141 C LEU A 9 -4.827 8.480 2.413 1.00 0.00 C ATOM 142 O LEU A 9 -4.215 9.535 2.248 1.00 0.00 O ATOM 143 CB LEU A 9 -6.460 7.591 0.767 1.00 0.00 C ATOM 144 CG LEU A 9 -6.738 8.989 0.202 1.00 0.00 C ATOM 145 CD1 LEU A 9 -5.849 9.242 -1.027 1.00 0.00 C ATOM 146 CD2 LEU A 9 -8.217 9.091 -0.190 1.00 0.00 C ATOM 0 H LEU A 9 -5.558 5.509 1.645 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.331 7.766 0.462 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.636 6.838 -0.001 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.148 7.378 1.585 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.512 9.740 0.959 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.051 10.237 -1.424 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.800 9.173 -0.738 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.064 8.496 -1.792 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.419 10.084 -0.592 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.446 8.340 -0.946 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.839 8.922 0.689 1.00 0.00 H new ATOM 158 N SER A 10 -5.355 8.125 3.578 1.00 0.00 N ATOM 159 CA SER A 10 -5.238 8.984 4.752 1.00 0.00 C ATOM 160 C SER A 10 -3.775 9.223 5.092 1.00 0.00 C ATOM 161 O SER A 10 -3.391 10.332 5.463 1.00 0.00 O ATOM 162 CB SER A 10 -5.938 8.330 5.944 1.00 0.00 C ATOM 163 OG SER A 10 -5.813 9.167 7.089 1.00 0.00 O ATOM 0 H SER A 10 -5.865 7.256 3.736 1.00 0.00 H new ATOM 0 HA SER A 10 -5.710 9.941 4.531 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.991 8.165 5.715 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.499 7.353 6.145 1.00 0.00 H new ATOM 0 HG SER A 10 -6.263 8.747 7.852 1.00 0.00 H new ATOM 169 N LYS A 11 -2.962 8.183 4.969 1.00 0.00 N ATOM 170 CA LYS A 11 -1.541 8.324 5.281 1.00 0.00 C ATOM 171 C LYS A 11 -0.830 9.161 4.216 1.00 0.00 C ATOM 172 O LYS A 11 -0.016 10.025 4.541 1.00 0.00 O ATOM 173 CB LYS A 11 -0.871 6.947 5.377 1.00 0.00 C ATOM 174 CG LYS A 11 -1.351 6.178 6.619 1.00 0.00 C ATOM 175 CD LYS A 11 -0.762 6.796 7.894 1.00 0.00 C ATOM 176 CE LYS A 11 -0.862 5.784 9.036 1.00 0.00 C ATOM 177 NZ LYS A 11 -0.132 6.306 10.225 1.00 0.00 N ATOM 0 H LYS A 11 -3.249 7.253 4.663 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.461 8.831 6.242 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.093 6.369 4.480 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.211 7.069 5.418 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.440 6.197 6.668 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.054 5.132 6.544 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.279 7.075 7.730 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.300 7.708 8.152 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.907 5.605 9.287 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.440 4.828 8.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.199 5.619 11.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.868 6.456 9.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.554 7.208 10.523 1.00 0.00 H new ATOM 191 N GLY A 12 -1.143 8.906 2.950 1.00 0.00 N ATOM 192 CA GLY A 12 -0.532 9.645 1.849 1.00 0.00 C ATOM 193 C GLY A 12 -1.245 9.342 0.532 1.00 0.00 C ATOM 194 O GLY A 12 -2.022 8.391 0.441 1.00 0.00 O ATOM 0 H GLY A 12 -1.815 8.195 2.660 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.576 10.715 2.054 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.522 9.379 1.767 1.00 0.00 H new ATOM 198 N ARG A 13 -0.972 10.155 -0.486 1.00 0.00 N ATOM 199 CA ARG A 13 -1.590 9.966 -1.799 1.00 0.00 C ATOM 200 C ARG A 13 -0.753 9.010 -2.643 1.00 0.00 C ATOM 201 O ARG A 13 -1.274 8.276 -3.481 1.00 0.00 O ATOM 202 CB ARG A 13 -1.713 11.314 -2.526 1.00 0.00 C ATOM 203 CG ARG A 13 -2.450 11.117 -3.857 1.00 0.00 C ATOM 204 CD ARG A 13 -2.561 12.460 -4.594 1.00 0.00 C ATOM 205 NE ARG A 13 -1.240 12.937 -5.003 1.00 0.00 N ATOM 206 CZ ARG A 13 -1.074 14.153 -5.523 1.00 0.00 C ATOM 207 NH1 ARG A 13 0.110 14.546 -5.913 1.00 0.00 N ATOM 208 NH2 ARG A 13 -2.095 14.956 -5.645 1.00 0.00 N ATOM 0 H ARG A 13 -0.331 10.947 -0.429 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.584 9.542 -1.655 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.252 12.027 -1.902 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.723 11.733 -2.706 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.916 10.395 -4.475 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.444 10.708 -3.676 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.200 12.348 -5.470 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.035 13.198 -3.946 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.430 12.327 -4.888 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.911 13.921 -5.820 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.233 15.477 -6.310 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.021 14.653 -5.342 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.967 15.886 -6.043 1.00 0.00 H new ATOM 222 N ALA A 14 0.551 9.028 -2.417 1.00 0.00 N ATOM 223 CA ALA A 14 1.452 8.165 -3.166 1.00 0.00 C ATOM 224 C ALA A 14 1.151 6.699 -2.881 1.00 0.00 C ATOM 225 O ALA A 14 1.141 5.867 -3.783 1.00 0.00 O ATOM 226 CB ALA A 14 2.902 8.483 -2.788 1.00 0.00 C ATOM 0 H ALA A 14 1.007 9.625 -1.727 1.00 0.00 H new ATOM 0 HA ALA A 14 1.306 8.346 -4.231 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.575 7.835 -3.350 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.119 9.525 -3.024 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.045 8.315 -1.720 1.00 0.00 H new ATOM 232 N LEU A 15 0.898 6.388 -1.619 1.00 0.00 N ATOM 233 CA LEU A 15 0.601 5.021 -1.222 1.00 0.00 C ATOM 234 C LEU A 15 -0.654 4.529 -1.934 1.00 0.00 C ATOM 235 O LEU A 15 -0.706 3.401 -2.431 1.00 0.00 O ATOM 236 CB LEU A 15 0.370 4.979 0.287 1.00 0.00 C ATOM 237 CG LEU A 15 1.522 5.686 1.008 1.00 0.00 C ATOM 238 CD1 LEU A 15 1.182 5.843 2.490 1.00 0.00 C ATOM 239 CD2 LEU A 15 2.800 4.859 0.864 1.00 0.00 C ATOM 0 H LEU A 15 0.892 7.062 -0.854 1.00 0.00 H new ATOM 0 HA LEU A 15 1.439 4.379 -1.492 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.576 5.462 0.533 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.298 3.945 0.624 1.00 0.00 H new ATOM 0 HG LEU A 15 1.674 6.670 0.565 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.003 6.346 3.000 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.273 6.435 2.594 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.027 4.860 2.934 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.619 5.363 1.377 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.647 3.874 1.304 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.046 4.750 -0.192 1.00 0.00 H new ATOM 251 N TYR A 16 -1.658 5.395 -1.989 1.00 0.00 N ATOM 252 CA TYR A 16 -2.919 5.066 -2.647 1.00 0.00 C ATOM 253 C TYR A 16 -2.697 4.793 -4.132 1.00 0.00 C ATOM 254 O TYR A 16 -3.227 3.831 -4.686 1.00 0.00 O ATOM 255 CB TYR A 16 -3.898 6.226 -2.482 1.00 0.00 C ATOM 256 CG TYR A 16 -5.168 5.932 -3.241 1.00 0.00 C ATOM 257 CD1 TYR A 16 -5.387 6.532 -4.486 1.00 0.00 C ATOM 258 CD2 TYR A 16 -6.128 5.065 -2.703 1.00 0.00 C ATOM 259 CE1 TYR A 16 -6.566 6.271 -5.192 1.00 0.00 C ATOM 260 CE2 TYR A 16 -7.307 4.805 -3.412 1.00 0.00 C ATOM 261 CZ TYR A 16 -7.525 5.407 -4.655 1.00 0.00 C ATOM 262 OH TYR A 16 -8.688 5.150 -5.350 1.00 0.00 O ATOM 0 H TYR A 16 -1.625 6.331 -1.586 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.329 4.168 -2.185 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.121 6.379 -1.426 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.449 7.149 -2.849 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.645 7.197 -4.902 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.959 4.598 -1.744 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.735 6.737 -6.152 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -8.049 4.138 -2.998 1.00 0.00 H new ATOM 0 HH TYR A 16 -9.245 4.528 -4.837 1.00 0.00 H new ATOM 272 N ASN A 17 -1.918 5.662 -4.775 1.00 0.00 N ATOM 273 CA ASN A 17 -1.639 5.509 -6.200 1.00 0.00 C ATOM 274 C ASN A 17 -0.927 4.187 -6.466 1.00 0.00 C ATOM 275 O ASN A 17 -1.243 3.486 -7.426 1.00 0.00 O ATOM 276 CB ASN A 17 -0.769 6.667 -6.701 1.00 0.00 C ATOM 277 CG ASN A 17 -0.465 6.481 -8.183 1.00 0.00 C ATOM 278 OD1 ASN A 17 -1.321 6.022 -8.938 1.00 0.00 O ATOM 279 ND2 ASN A 17 0.712 6.801 -8.646 1.00 0.00 N ATOM 0 H ASN A 17 -1.474 6.469 -4.337 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.589 5.516 -6.735 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.283 7.615 -6.542 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.160 6.709 -6.132 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.924 6.671 -9.635 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.421 7.181 -8.019 1.00 0.00 H new ATOM 286 N TRP A 18 0.035 3.851 -5.612 1.00 0.00 N ATOM 287 CA TRP A 18 0.775 2.611 -5.764 1.00 0.00 C ATOM 288 C TRP A 18 -0.167 1.411 -5.665 1.00 0.00 C ATOM 289 O TRP A 18 -0.058 0.477 -6.465 1.00 0.00 O ATOM 290 CB TRP A 18 1.850 2.516 -4.677 1.00 0.00 C ATOM 291 CG TRP A 18 2.424 1.135 -4.648 1.00 0.00 C ATOM 292 CD1 TRP A 18 1.891 0.089 -3.976 1.00 0.00 C ATOM 293 CD2 TRP A 18 3.627 0.632 -5.301 1.00 0.00 C ATOM 294 NE1 TRP A 18 2.685 -1.025 -4.181 1.00 0.00 N ATOM 295 CE2 TRP A 18 3.768 -0.740 -4.989 1.00 0.00 C ATOM 296 CE3 TRP A 18 4.598 1.228 -6.127 1.00 0.00 C ATOM 297 CZ2 TRP A 18 4.835 -1.496 -5.479 1.00 0.00 C ATOM 298 CZ3 TRP A 18 5.673 0.471 -6.620 1.00 0.00 C ATOM 299 CH2 TRP A 18 5.791 -0.887 -6.298 1.00 0.00 C ATOM 0 H TRP A 18 0.316 4.419 -4.813 1.00 0.00 H new ATOM 0 HA TRP A 18 1.249 2.603 -6.746 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.639 3.243 -4.869 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.420 2.761 -3.706 1.00 0.00 H new ATOM 0 HD1 TRP A 18 0.993 0.119 -3.377 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.494 -1.945 -3.784 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.516 2.274 -6.383 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.921 -2.543 -5.227 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 6.414 0.939 -7.252 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.620 -1.463 -6.682 1.00 0.00 H new ATOM 310 N ALA A 19 -1.061 1.436 -4.680 1.00 0.00 N ATOM 311 CA ALA A 19 -1.988 0.330 -4.493 1.00 0.00 C ATOM 312 C ALA A 19 -2.862 0.159 -5.727 1.00 0.00 C ATOM 313 O ALA A 19 -3.099 -0.958 -6.183 1.00 0.00 O ATOM 314 CB ALA A 19 -2.876 0.577 -3.268 1.00 0.00 C ATOM 0 H ALA A 19 -1.161 2.198 -4.010 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.407 -0.579 -4.335 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.563 -0.259 -3.142 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.252 0.671 -2.379 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.445 1.496 -3.410 1.00 0.00 H new ATOM 320 N LYS A 20 -3.335 1.277 -6.261 1.00 0.00 N ATOM 321 CA LYS A 20 -4.186 1.249 -7.445 1.00 0.00 C ATOM 322 C LYS A 20 -3.440 0.680 -8.650 1.00 0.00 C ATOM 323 O LYS A 20 -3.977 -0.140 -9.397 1.00 0.00 O ATOM 324 CB LYS A 20 -4.658 2.664 -7.771 1.00 0.00 C ATOM 325 CG LYS A 20 -5.664 2.597 -8.915 1.00 0.00 C ATOM 326 CD LYS A 20 -6.248 3.984 -9.177 1.00 0.00 C ATOM 327 CE LYS A 20 -7.283 3.884 -10.295 1.00 0.00 C ATOM 328 NZ LYS A 20 -6.598 3.511 -11.562 1.00 0.00 N ATOM 0 H LYS A 20 -3.146 2.211 -5.896 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.040 0.607 -7.231 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.115 3.121 -6.893 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.810 3.289 -8.051 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.179 2.221 -9.816 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.463 1.898 -8.668 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.710 4.376 -8.271 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.457 4.679 -9.458 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.038 3.139 -10.043 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.801 4.836 -10.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.215 3.734 -12.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.710 4.046 -11.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.389 2.492 -11.557 1.00 0.00 H new ATOM 342 N SER A 21 -2.208 1.138 -8.835 1.00 0.00 N ATOM 343 CA SER A 21 -1.374 0.699 -9.950 1.00 0.00 C ATOM 344 C SER A 21 -1.091 -0.804 -9.895 1.00 0.00 C ATOM 345 O SER A 21 -1.099 -1.475 -10.928 1.00 0.00 O ATOM 346 CB SER A 21 -0.055 1.473 -9.931 1.00 0.00 C ATOM 347 OG SER A 21 -0.313 2.862 -10.098 1.00 0.00 O ATOM 0 H SER A 21 -1.760 1.819 -8.222 1.00 0.00 H new ATOM 0 HA SER A 21 -1.916 0.899 -10.874 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.466 1.300 -8.989 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.599 1.116 -10.727 1.00 0.00 H new ATOM 0 HG SER A 21 -0.632 3.240 -9.252 1.00 0.00 H new ATOM 353 N HIS A 22 -0.812 -1.335 -8.696 1.00 0.00 N ATOM 354 CA HIS A 22 -0.504 -2.759 -8.549 1.00 0.00 C ATOM 355 C HIS A 22 -1.422 -3.406 -7.529 1.00 0.00 C ATOM 356 O HIS A 22 -1.086 -3.520 -6.352 1.00 0.00 O ATOM 357 CB HIS A 22 0.946 -2.934 -8.098 1.00 0.00 C ATOM 358 CG HIS A 22 1.850 -2.141 -8.998 1.00 0.00 C ATOM 359 ND1 HIS A 22 2.260 -0.855 -8.686 1.00 0.00 N ATOM 360 CD2 HIS A 22 2.428 -2.439 -10.204 1.00 0.00 C ATOM 361 CE1 HIS A 22 3.050 -0.430 -9.688 1.00 0.00 C ATOM 362 NE2 HIS A 22 3.185 -1.358 -10.640 1.00 0.00 N ATOM 0 H HIS A 22 -0.794 -0.805 -7.825 1.00 0.00 H new ATOM 0 HA HIS A 22 -0.653 -3.240 -9.516 1.00 0.00 H new ATOM 0 HB2 HIS A 22 1.060 -2.601 -7.066 1.00 0.00 H new ATOM 0 HB3 HIS A 22 1.222 -3.988 -8.125 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.313 -3.372 -10.735 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.518 0.543 -9.719 1.00 0.00 H new ATOM 0 HE2 HIS A 22 3.727 -1.288 -11.501 1.00 0.00 H new ATOM 371 N VAL A 23 -2.581 -3.838 -7.995 1.00 0.00 N ATOM 372 CA VAL A 23 -3.546 -4.485 -7.130 1.00 0.00 C ATOM 373 C VAL A 23 -2.978 -5.820 -6.631 1.00 0.00 C ATOM 374 O VAL A 23 -3.380 -6.330 -5.573 1.00 0.00 O ATOM 375 CB VAL A 23 -4.850 -4.703 -7.891 1.00 0.00 C ATOM 376 CG1 VAL A 23 -6.002 -4.820 -6.900 1.00 0.00 C ATOM 377 CG2 VAL A 23 -5.095 -3.509 -8.816 1.00 0.00 C ATOM 0 H VAL A 23 -2.875 -3.751 -8.968 1.00 0.00 H new ATOM 0 HA VAL A 23 -3.749 -3.851 -6.267 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.784 -5.618 -8.480 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.934 -4.976 -7.443 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -5.824 -5.664 -6.234 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -6.072 -3.904 -6.314 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.026 -3.658 -9.363 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -5.165 -2.597 -8.223 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -4.269 -3.420 -9.522 1.00 0.00 H new ATOM 387 N GLY A 24 -2.052 -6.377 -7.403 1.00 0.00 N ATOM 388 CA GLY A 24 -1.429 -7.640 -7.029 1.00 0.00 C ATOM 389 C GLY A 24 -0.678 -7.468 -5.707 1.00 0.00 C ATOM 390 O GLY A 24 -0.706 -8.344 -4.847 1.00 0.00 O ATOM 0 H GLY A 24 -1.719 -5.979 -8.281 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.188 -8.416 -6.930 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.742 -7.964 -7.810 1.00 0.00 H new ATOM 394 N LYS A 25 -0.016 -6.324 -5.545 1.00 0.00 N ATOM 395 CA LYS A 25 0.727 -6.048 -4.313 1.00 0.00 C ATOM 396 C LYS A 25 -0.233 -6.015 -3.125 1.00 0.00 C ATOM 397 O LYS A 25 0.086 -6.518 -2.043 1.00 0.00 O ATOM 398 CB LYS A 25 1.456 -4.698 -4.422 1.00 0.00 C ATOM 399 CG LYS A 25 2.467 -4.721 -5.584 1.00 0.00 C ATOM 400 CD LYS A 25 3.757 -5.451 -5.180 1.00 0.00 C ATOM 401 CE LYS A 25 4.752 -5.417 -6.344 1.00 0.00 C ATOM 402 NZ LYS A 25 6.005 -6.121 -5.947 1.00 0.00 N ATOM 0 H LYS A 25 0.023 -5.580 -6.241 1.00 0.00 H new ATOM 0 HA LYS A 25 1.463 -6.838 -4.164 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.732 -3.899 -4.579 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.973 -4.481 -3.487 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.022 -5.214 -6.448 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.702 -3.700 -5.886 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.194 -4.978 -4.301 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.533 -6.483 -4.909 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.317 -5.894 -7.222 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.973 -4.385 -6.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.681 -6.098 -6.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.422 -5.647 -5.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.787 -7.109 -5.706 1.00 0.00 H new ATOM 416 N VAL A 26 -1.411 -5.424 -3.345 1.00 0.00 N ATOM 417 CA VAL A 26 -2.428 -5.321 -2.300 1.00 0.00 C ATOM 418 C VAL A 26 -2.874 -6.706 -1.864 1.00 0.00 C ATOM 419 O VAL A 26 -2.972 -6.997 -0.671 1.00 0.00 O ATOM 420 CB VAL A 26 -3.633 -4.537 -2.820 1.00 0.00 C ATOM 421 CG1 VAL A 26 -4.786 -4.624 -1.813 1.00 0.00 C ATOM 422 CG2 VAL A 26 -3.225 -3.074 -3.004 1.00 0.00 C ATOM 0 H VAL A 26 -1.682 -5.011 -4.237 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.998 -4.799 -1.445 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.962 -4.956 -3.771 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.641 -4.063 -2.190 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.069 -5.667 -1.673 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.468 -4.203 -0.859 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.076 -2.503 -3.375 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.902 -2.663 -2.047 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.406 -3.012 -3.721 1.00 0.00 H new ATOM 432 N TRP A 27 -3.129 -7.556 -2.844 1.00 0.00 N ATOM 433 CA TRP A 27 -3.558 -8.925 -2.560 1.00 0.00 C ATOM 434 C TRP A 27 -2.467 -9.671 -1.795 1.00 0.00 C ATOM 435 O TRP A 27 -2.759 -10.402 -0.851 1.00 0.00 O ATOM 436 CB TRP A 27 -3.871 -9.670 -3.857 1.00 0.00 C ATOM 437 CG TRP A 27 -5.163 -9.168 -4.420 1.00 0.00 C ATOM 438 CD1 TRP A 27 -5.292 -8.498 -5.587 1.00 0.00 C ATOM 439 CD2 TRP A 27 -6.504 -9.280 -3.857 1.00 0.00 C ATOM 440 NE1 TRP A 27 -6.630 -8.202 -5.785 1.00 0.00 N ATOM 441 CE2 TRP A 27 -7.416 -8.661 -4.746 1.00 0.00 C ATOM 442 CE3 TRP A 27 -7.018 -9.855 -2.678 1.00 0.00 C ATOM 443 CZ2 TRP A 27 -8.785 -8.612 -4.476 1.00 0.00 C ATOM 444 CZ3 TRP A 27 -8.395 -9.807 -2.404 1.00 0.00 C ATOM 445 CH2 TRP A 27 -9.276 -9.189 -3.302 1.00 0.00 C ATOM 0 H TRP A 27 -3.049 -7.331 -3.836 1.00 0.00 H new ATOM 0 HA TRP A 27 -4.461 -8.880 -1.951 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -3.066 -9.522 -4.577 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -3.936 -10.741 -3.667 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -4.484 -8.237 -6.255 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -6.991 -7.705 -6.599 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -6.349 -10.336 -1.980 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -9.459 -8.132 -5.169 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -8.777 -10.249 -1.496 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -10.334 -9.159 -3.087 1.00 0.00 H new ATOM 456 N GLU A 28 -1.228 -9.499 -2.234 1.00 0.00 N ATOM 457 CA GLU A 28 -0.099 -10.166 -1.605 1.00 0.00 C ATOM 458 C GLU A 28 0.008 -9.795 -0.130 1.00 0.00 C ATOM 459 O GLU A 28 0.204 -10.674 0.711 1.00 0.00 O ATOM 460 CB GLU A 28 1.205 -9.791 -2.324 1.00 0.00 C ATOM 461 CG GLU A 28 2.375 -10.571 -1.707 1.00 0.00 C ATOM 462 CD GLU A 28 3.680 -10.241 -2.429 1.00 0.00 C ATOM 463 OE1 GLU A 28 4.729 -10.564 -1.891 1.00 0.00 O ATOM 464 OE2 GLU A 28 3.616 -9.674 -3.508 1.00 0.00 O ATOM 0 H GLU A 28 -0.980 -8.903 -3.024 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.262 -11.241 -1.681 1.00 0.00 H new ATOM 0 HB2 GLU A 28 1.124 -10.017 -3.387 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.384 -8.719 -2.239 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.466 -10.325 -0.649 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.179 -11.641 -1.769 1.00 0.00 H new ATOM 471 N TRP A 29 -0.116 -8.507 0.207 1.00 0.00 N ATOM 472 CA TRP A 29 -0.012 -8.136 1.614 1.00 0.00 C ATOM 473 C TRP A 29 -1.190 -8.695 2.409 1.00 0.00 C ATOM 474 O TRP A 29 -1.023 -9.131 3.544 1.00 0.00 O ATOM 475 CB TRP A 29 0.051 -6.619 1.833 1.00 0.00 C ATOM 476 CG TRP A 29 0.901 -5.934 0.804 1.00 0.00 C ATOM 477 CD1 TRP A 29 0.501 -4.871 0.070 1.00 0.00 C ATOM 478 CD2 TRP A 29 2.281 -6.201 0.410 1.00 0.00 C ATOM 479 NE1 TRP A 29 1.527 -4.491 -0.774 1.00 0.00 N ATOM 480 CE2 TRP A 29 2.646 -5.276 -0.601 1.00 0.00 C ATOM 481 CE3 TRP A 29 3.241 -7.148 0.812 1.00 0.00 C ATOM 482 CZ2 TRP A 29 3.912 -5.292 -1.186 1.00 0.00 C ATOM 483 CZ3 TRP A 29 4.513 -7.162 0.226 1.00 0.00 C ATOM 484 CH2 TRP A 29 4.848 -6.238 -0.770 1.00 0.00 C ATOM 0 H TRP A 29 -0.281 -7.739 -0.443 1.00 0.00 H new ATOM 0 HA TRP A 29 0.925 -8.567 1.966 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -0.958 -6.207 1.802 1.00 0.00 H new ATOM 0 HB3 TRP A 29 0.449 -6.413 2.827 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -0.466 -4.395 0.133 1.00 0.00 H new ATOM 0 HE1 TRP A 29 1.464 -3.724 -1.443 1.00 0.00 H new ATOM 0 HE3 TRP A 29 2.995 -7.869 1.578 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 4.165 -4.577 -1.955 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 5.242 -7.892 0.546 1.00 0.00 H new ATOM 0 HH2 TRP A 29 5.831 -6.258 -1.216 1.00 0.00 H new ATOM 495 N LEU A 30 -2.379 -8.684 1.814 1.00 0.00 N ATOM 496 CA LEU A 30 -3.561 -9.192 2.511 1.00 0.00 C ATOM 497 C LEU A 30 -3.384 -10.670 2.845 1.00 0.00 C ATOM 498 O LEU A 30 -3.704 -11.108 3.950 1.00 0.00 O ATOM 499 CB LEU A 30 -4.821 -8.988 1.648 1.00 0.00 C ATOM 500 CG LEU A 30 -5.478 -7.617 1.915 1.00 0.00 C ATOM 501 CD1 LEU A 30 -6.357 -7.701 3.167 1.00 0.00 C ATOM 502 CD2 LEU A 30 -4.432 -6.506 2.113 1.00 0.00 C ATOM 0 H LEU A 30 -2.551 -8.337 0.870 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.682 -8.636 3.441 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.557 -9.066 0.593 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.538 -9.782 1.857 1.00 0.00 H new ATOM 0 HG LEU A 30 -6.079 -7.367 1.041 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.819 -6.732 3.353 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -7.134 -8.451 3.017 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -5.744 -7.981 4.024 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.938 -5.559 2.298 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -3.798 -6.751 2.965 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.818 -6.420 1.216 1.00 0.00 H new ATOM 514 N LYS A 31 -2.868 -11.431 1.891 1.00 0.00 N ATOM 515 CA LYS A 31 -2.648 -12.854 2.109 1.00 0.00 C ATOM 516 C LYS A 31 -1.630 -13.055 3.225 1.00 0.00 C ATOM 517 O LYS A 31 -1.806 -13.904 4.099 1.00 0.00 O ATOM 518 CB LYS A 31 -2.132 -13.514 0.832 1.00 0.00 C ATOM 519 CG LYS A 31 -2.029 -15.024 1.050 1.00 0.00 C ATOM 520 CD LYS A 31 -1.571 -15.698 -0.243 1.00 0.00 C ATOM 521 CE LYS A 31 -1.443 -17.204 -0.014 1.00 0.00 C ATOM 522 NZ LYS A 31 -2.779 -17.772 0.319 1.00 0.00 N ATOM 0 H LYS A 31 -2.596 -11.092 0.968 1.00 0.00 H new ATOM 0 HA LYS A 31 -3.596 -13.312 2.390 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -2.804 -13.300 0.001 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.157 -13.106 0.566 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.324 -15.238 1.853 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -2.995 -15.424 1.358 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.286 -15.500 -1.042 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -0.614 -15.285 -0.562 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.044 -17.686 -0.907 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.740 -17.401 0.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.774 -18.797 0.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -2.993 -17.593 1.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.505 -17.323 -0.275 1.00 0.00 H new ATOM 536 N SER A 32 -0.566 -12.260 3.183 1.00 0.00 N ATOM 537 CA SER A 32 0.487 -12.338 4.189 1.00 0.00 C ATOM 538 C SER A 32 -0.057 -11.979 5.570 1.00 0.00 C ATOM 539 O SER A 32 0.261 -12.632 6.564 1.00 0.00 O ATOM 540 CB SER A 32 1.616 -11.372 3.826 1.00 0.00 C ATOM 541 OG SER A 32 2.654 -11.477 4.792 1.00 0.00 O ATOM 0 H SER A 32 -0.410 -11.554 2.463 1.00 0.00 H new ATOM 0 HA SER A 32 0.865 -13.360 4.214 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.003 -11.603 2.833 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.238 -10.350 3.791 1.00 0.00 H new ATOM 0 HG SER A 32 3.380 -10.860 4.561 1.00 0.00 H new ATOM 547 N GLY A 33 -0.870 -10.924 5.619 1.00 0.00 N ATOM 548 CA GLY A 33 -1.452 -10.460 6.876 1.00 0.00 C ATOM 549 C GLY A 33 -0.642 -9.304 7.460 1.00 0.00 C ATOM 550 O GLY A 33 -0.918 -8.836 8.566 1.00 0.00 O ATOM 0 H GLY A 33 -1.140 -10.375 4.803 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.480 -10.140 6.709 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.486 -11.282 7.591 1.00 0.00 H new ATOM 554 N ALA A 34 0.354 -8.840 6.708 1.00 0.00 N ATOM 555 CA ALA A 34 1.193 -7.734 7.165 1.00 0.00 C ATOM 556 C ALA A 34 0.330 -6.591 7.684 1.00 0.00 C ATOM 557 O ALA A 34 -0.899 -6.647 7.618 1.00 0.00 O ATOM 558 CB ALA A 34 2.072 -7.227 6.020 1.00 0.00 C ATOM 0 H ALA A 34 0.598 -9.208 5.789 1.00 0.00 H new ATOM 0 HA ALA A 34 1.828 -8.098 7.973 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.692 -6.403 6.374 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.711 -8.036 5.666 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.440 -6.880 5.202 1.00 0.00 H new ATOM 564 N THR A 35 0.983 -5.556 8.205 1.00 0.00 N ATOM 565 CA THR A 35 0.269 -4.397 8.740 1.00 0.00 C ATOM 566 C THR A 35 0.215 -3.279 7.707 1.00 0.00 C ATOM 567 O THR A 35 1.052 -3.201 6.810 1.00 0.00 O ATOM 568 CB THR A 35 0.971 -3.893 10.002 1.00 0.00 C ATOM 569 OG1 THR A 35 2.255 -3.388 9.660 1.00 0.00 O ATOM 570 CG2 THR A 35 1.126 -5.040 11.000 1.00 0.00 C ATOM 0 H THR A 35 1.999 -5.494 8.269 1.00 0.00 H new ATOM 0 HA THR A 35 -0.749 -4.700 8.984 1.00 0.00 H new ATOM 0 HB THR A 35 0.374 -3.100 10.453 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.441 -2.582 10.186 1.00 0.00 H new ATOM 0 HG21 THR A 35 1.627 -4.676 11.897 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.142 -5.427 11.265 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.720 -5.836 10.550 1.00 0.00 H new ATOM 578 N TYR A 36 -0.772 -2.409 7.845 1.00 0.00 N ATOM 579 CA TYR A 36 -0.928 -1.303 6.914 1.00 0.00 C ATOM 580 C TYR A 36 0.314 -0.416 6.923 1.00 0.00 C ATOM 581 O TYR A 36 0.784 0.025 5.865 1.00 0.00 O ATOM 582 CB TYR A 36 -2.159 -0.472 7.297 1.00 0.00 C ATOM 583 CG TYR A 36 -3.363 -1.372 7.546 1.00 0.00 C ATOM 584 CD1 TYR A 36 -3.729 -2.363 6.616 1.00 0.00 C ATOM 585 CD2 TYR A 36 -4.132 -1.200 8.709 1.00 0.00 C ATOM 586 CE1 TYR A 36 -4.851 -3.170 6.852 1.00 0.00 C ATOM 587 CE2 TYR A 36 -5.250 -2.013 8.942 1.00 0.00 C ATOM 588 CZ TYR A 36 -5.610 -2.996 8.014 1.00 0.00 C ATOM 589 OH TYR A 36 -6.714 -3.793 8.246 1.00 0.00 O ATOM 0 H TYR A 36 -1.472 -2.446 8.586 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.061 -1.709 5.911 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -1.945 0.112 8.192 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -2.387 0.236 6.501 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.144 -2.502 5.719 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -3.861 -0.439 9.426 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -5.130 -3.928 6.135 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.835 -1.880 9.840 1.00 0.00 H new ATOM 0 HH TYR A 36 -7.126 -3.541 9.099 1.00 0.00 H new ATOM 599 N GLU A 37 0.828 -0.151 8.115 1.00 0.00 N ATOM 600 CA GLU A 37 2.005 0.689 8.258 1.00 0.00 C ATOM 601 C GLU A 37 3.202 0.072 7.538 1.00 0.00 C ATOM 602 O GLU A 37 3.869 0.716 6.741 1.00 0.00 O ATOM 603 CB GLU A 37 2.328 0.862 9.745 1.00 0.00 C ATOM 604 CG GLU A 37 3.491 1.841 9.916 1.00 0.00 C ATOM 605 CD GLU A 37 3.795 2.033 11.400 1.00 0.00 C ATOM 606 OE1 GLU A 37 4.871 2.523 11.706 1.00 0.00 O ATOM 607 OE2 GLU A 37 2.948 1.690 12.208 1.00 0.00 O ATOM 0 H GLU A 37 0.449 -0.505 8.994 1.00 0.00 H new ATOM 0 HA GLU A 37 1.798 1.661 7.810 1.00 0.00 H new ATOM 0 HB2 GLU A 37 1.450 1.230 10.276 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.585 -0.102 10.185 1.00 0.00 H new ATOM 0 HG2 GLU A 37 4.374 1.463 9.401 1.00 0.00 H new ATOM 0 HG3 GLU A 37 3.241 2.799 9.460 1.00 0.00 H new ATOM 614 N GLN A 38 3.481 -1.179 7.821 1.00 0.00 N ATOM 615 CA GLN A 38 4.611 -1.834 7.186 1.00 0.00 C ATOM 616 C GLN A 38 4.466 -1.822 5.666 1.00 0.00 C ATOM 617 O GLN A 38 5.458 -1.637 4.947 1.00 0.00 O ATOM 618 CB GLN A 38 4.723 -3.268 7.691 1.00 0.00 C ATOM 619 CG GLN A 38 5.968 -3.928 7.086 1.00 0.00 C ATOM 620 CD GLN A 38 6.086 -5.386 7.535 1.00 0.00 C ATOM 621 OE1 GLN A 38 5.216 -6.206 7.238 1.00 0.00 O ATOM 622 NE2 GLN A 38 7.126 -5.754 8.233 1.00 0.00 N ATOM 0 H GLN A 38 2.954 -1.759 8.474 1.00 0.00 H new ATOM 0 HA GLN A 38 5.518 -1.287 7.443 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.786 -3.278 8.779 1.00 0.00 H new ATOM 0 HB3 GLN A 38 3.831 -3.832 7.418 1.00 0.00 H new ATOM 0 HG2 GLN A 38 5.917 -3.881 5.998 1.00 0.00 H new ATOM 0 HG3 GLN A 38 6.859 -3.377 7.387 1.00 0.00 H new ATOM 0 HE21 GLN A 38 7.844 -5.072 8.477 1.00 0.00 H new ATOM 0 HE22 GLN A 38 7.221 -6.724 8.535 1.00 0.00 H new ATOM 631 N ILE A 39 3.247 -2.054 5.181 1.00 0.00 N ATOM 632 CA ILE A 39 3.007 -2.092 3.745 1.00 0.00 C ATOM 633 C ILE A 39 3.284 -0.730 3.100 1.00 0.00 C ATOM 634 O ILE A 39 3.960 -0.656 2.066 1.00 0.00 O ATOM 635 CB ILE A 39 1.570 -2.539 3.468 1.00 0.00 C ATOM 636 CG1 ILE A 39 1.404 -3.991 3.932 1.00 0.00 C ATOM 637 CG2 ILE A 39 1.297 -2.471 1.963 1.00 0.00 C ATOM 638 CD1 ILE A 39 -0.084 -4.315 4.108 1.00 0.00 C ATOM 0 H ILE A 39 2.421 -2.216 5.756 1.00 0.00 H new ATOM 0 HA ILE A 39 3.694 -2.813 3.301 1.00 0.00 H new ATOM 0 HB ILE A 39 0.875 -1.889 4.000 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.849 -4.668 3.203 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.932 -4.144 4.873 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.274 -2.789 1.764 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.433 -1.447 1.614 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.990 -3.128 1.437 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -0.195 -5.348 4.438 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.516 -3.648 4.854 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.601 -4.180 3.158 1.00 0.00 H new ATOM 650 N LYS A 40 2.814 0.371 3.708 1.00 0.00 N ATOM 651 CA LYS A 40 3.118 1.665 3.101 1.00 0.00 C ATOM 652 C LYS A 40 4.589 1.940 3.199 1.00 0.00 C ATOM 653 O LYS A 40 5.107 2.604 2.327 1.00 0.00 O ATOM 654 CB LYS A 40 2.380 2.855 3.699 1.00 0.00 C ATOM 655 CG LYS A 40 2.530 2.857 5.214 1.00 0.00 C ATOM 656 CD LYS A 40 2.090 4.222 5.784 1.00 0.00 C ATOM 657 CE LYS A 40 3.310 5.131 5.989 1.00 0.00 C ATOM 658 NZ LYS A 40 4.288 4.462 6.894 1.00 0.00 N ATOM 0 H LYS A 40 2.258 0.392 4.563 1.00 0.00 H new ATOM 0 HA LYS A 40 2.778 1.571 2.070 1.00 0.00 H new ATOM 0 HB2 LYS A 40 2.775 3.783 3.286 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.325 2.810 3.430 1.00 0.00 H new ATOM 0 HG2 LYS A 40 1.927 2.060 5.649 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.566 2.657 5.486 1.00 0.00 H new ATOM 0 HD2 LYS A 40 1.384 4.698 5.103 1.00 0.00 H new ATOM 0 HD3 LYS A 40 1.572 4.078 6.732 1.00 0.00 H new ATOM 0 HE2 LYS A 40 3.778 5.349 5.029 1.00 0.00 H new ATOM 0 HE3 LYS A 40 2.998 6.084 6.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 4.767 5.178 7.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 3.787 3.791 7.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 4.993 3.950 6.326 1.00 0.00 H new ATOM 672 N GLU A 41 5.223 1.489 4.287 1.00 0.00 N ATOM 673 CA GLU A 41 6.636 1.722 4.480 1.00 0.00 C ATOM 674 C GLU A 41 7.405 1.147 3.309 1.00 0.00 C ATOM 675 O GLU A 41 8.238 1.840 2.741 1.00 0.00 O ATOM 676 CB GLU A 41 7.116 1.062 5.768 1.00 0.00 C ATOM 677 CG GLU A 41 8.599 1.374 5.983 1.00 0.00 C ATOM 678 CD GLU A 41 9.079 0.739 7.284 1.00 0.00 C ATOM 679 OE1 GLU A 41 8.237 0.320 8.058 1.00 0.00 O ATOM 680 OE2 GLU A 41 10.281 0.688 7.485 1.00 0.00 O ATOM 0 H GLU A 41 4.772 0.965 5.037 1.00 0.00 H new ATOM 0 HA GLU A 41 6.807 2.796 4.549 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.531 1.424 6.614 1.00 0.00 H new ATOM 0 HB3 GLU A 41 6.965 -0.016 5.714 1.00 0.00 H new ATOM 0 HG2 GLU A 41 9.185 0.995 5.145 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.752 2.453 6.017 1.00 0.00 H new ATOM 687 N TRP A 42 7.111 -0.104 2.946 1.00 0.00 N ATOM 688 CA TRP A 42 7.803 -0.719 1.820 1.00 0.00 C ATOM 689 C TRP A 42 7.533 0.079 0.557 1.00 0.00 C ATOM 690 O TRP A 42 8.440 0.334 -0.235 1.00 0.00 O ATOM 691 CB TRP A 42 7.320 -2.158 1.561 1.00 0.00 C ATOM 692 CG TRP A 42 7.654 -3.097 2.688 1.00 0.00 C ATOM 693 CD1 TRP A 42 8.792 -3.093 3.423 1.00 0.00 C ATOM 694 CD2 TRP A 42 6.850 -4.212 3.189 1.00 0.00 C ATOM 695 NE1 TRP A 42 8.730 -4.121 4.347 1.00 0.00 N ATOM 696 CE2 TRP A 42 7.553 -4.841 4.242 1.00 0.00 C ATOM 697 CE3 TRP A 42 5.586 -4.725 2.834 1.00 0.00 C ATOM 698 CZ2 TRP A 42 7.022 -5.946 4.919 1.00 0.00 C ATOM 699 CZ3 TRP A 42 5.049 -5.837 3.508 1.00 0.00 C ATOM 700 CH2 TRP A 42 5.766 -6.445 4.549 1.00 0.00 C ATOM 0 H TRP A 42 6.417 -0.695 3.404 1.00 0.00 H new ATOM 0 HA TRP A 42 8.864 -0.733 2.070 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.241 -2.152 1.407 1.00 0.00 H new ATOM 0 HB3 TRP A 42 7.771 -2.528 0.640 1.00 0.00 H new ATOM 0 HD1 TRP A 42 9.613 -2.401 3.307 1.00 0.00 H new ATOM 0 HE1 TRP A 42 9.465 -4.324 5.025 1.00 0.00 H new ATOM 0 HE3 TRP A 42 5.025 -4.260 2.037 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 7.577 -6.410 5.721 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 4.082 -6.224 3.223 1.00 0.00 H new ATOM 0 HH2 TRP A 42 5.350 -7.298 5.065 1.00 0.00 H new ATOM 711 N ILE A 43 6.279 0.472 0.383 1.00 0.00 N ATOM 712 CA ILE A 43 5.886 1.215 -0.808 1.00 0.00 C ATOM 713 C ILE A 43 6.601 2.556 -0.921 1.00 0.00 C ATOM 714 O ILE A 43 7.100 2.915 -1.979 1.00 0.00 O ATOM 715 CB ILE A 43 4.372 1.462 -0.790 1.00 0.00 C ATOM 716 CG1 ILE A 43 3.642 0.127 -0.978 1.00 0.00 C ATOM 717 CG2 ILE A 43 3.977 2.430 -1.911 1.00 0.00 C ATOM 718 CD1 ILE A 43 2.136 0.323 -0.785 1.00 0.00 C ATOM 0 H ILE A 43 5.523 0.292 1.043 1.00 0.00 H new ATOM 0 HA ILE A 43 6.169 0.609 -1.669 1.00 0.00 H new ATOM 0 HB ILE A 43 4.092 1.904 0.166 1.00 0.00 H new ATOM 0 HG12 ILE A 43 3.841 -0.269 -1.974 1.00 0.00 H new ATOM 0 HG13 ILE A 43 4.016 -0.606 -0.263 1.00 0.00 H new ATOM 0 HG21 ILE A 43 2.900 2.596 -1.886 1.00 0.00 H new ATOM 0 HG22 ILE A 43 4.494 3.379 -1.771 1.00 0.00 H new ATOM 0 HG23 ILE A 43 4.256 2.004 -2.875 1.00 0.00 H new ATOM 0 HD11 ILE A 43 1.625 -0.630 -0.920 1.00 0.00 H new ATOM 0 HD12 ILE A 43 1.944 0.698 0.220 1.00 0.00 H new ATOM 0 HD13 ILE A 43 1.766 1.040 -1.517 1.00 0.00 H new ATOM 730 N GLU A 44 6.646 3.306 0.155 1.00 0.00 N ATOM 731 CA GLU A 44 7.272 4.599 0.098 1.00 0.00 C ATOM 732 C GLU A 44 8.784 4.473 -0.089 1.00 0.00 C ATOM 733 O GLU A 44 9.359 5.274 -0.819 1.00 0.00 O ATOM 734 CB GLU A 44 6.848 5.459 1.310 1.00 0.00 C ATOM 735 CG GLU A 44 7.453 4.937 2.637 1.00 0.00 C ATOM 736 CD GLU A 44 8.316 6.003 3.315 1.00 0.00 C ATOM 737 OE1 GLU A 44 8.988 6.733 2.606 1.00 0.00 O ATOM 738 OE2 GLU A 44 8.287 6.071 4.532 1.00 0.00 O ATOM 0 H GLU A 44 6.263 3.047 1.064 1.00 0.00 H new ATOM 0 HA GLU A 44 6.921 5.134 -0.784 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.163 6.490 1.150 1.00 0.00 H new ATOM 0 HB3 GLU A 44 5.761 5.466 1.386 1.00 0.00 H new ATOM 0 HG2 GLU A 44 6.651 4.634 3.310 1.00 0.00 H new ATOM 0 HG3 GLU A 44 8.056 4.050 2.440 1.00 0.00 H new ATOM 745 N ASN A 45 9.415 3.457 0.520 1.00 0.00 N ATOM 746 CA ASN A 45 10.849 3.260 0.348 1.00 0.00 C ATOM 747 C ASN A 45 11.167 2.961 -1.118 1.00 0.00 C ATOM 748 O ASN A 45 12.133 3.477 -1.676 1.00 0.00 O ATOM 749 CB ASN A 45 11.313 2.093 1.228 1.00 0.00 C ATOM 750 CG ASN A 45 12.795 1.814 1.007 1.00 0.00 C ATOM 751 OD1 ASN A 45 13.295 1.947 -0.111 1.00 0.00 O ATOM 752 ND2 ASN A 45 13.532 1.426 2.012 1.00 0.00 N ATOM 0 H ASN A 45 8.958 2.774 1.124 1.00 0.00 H new ATOM 0 HA ASN A 45 11.373 4.169 0.643 1.00 0.00 H new ATOM 0 HB2 ASN A 45 11.134 2.327 2.277 1.00 0.00 H new ATOM 0 HB3 ASN A 45 10.731 1.201 0.996 1.00 0.00 H new ATOM 0 HD21 ASN A 45 14.524 1.232 1.872 1.00 0.00 H new ATOM 0 HD22 ASN A 45 13.116 1.316 2.937 1.00 0.00 H new