USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 473 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 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.577 K(o=-0.58,f=-1.9!) USER MOD Single : A 40 GLN : amide:sc= -0.0879 K(o=-0.088,f=-1.9!) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=-0.035) USER MOD Single : A 43 TYR OH : rot 180:sc= -0.0702 USER MOD Single : A 47 HIS : no HD1:sc= -3.02 K(o=-3,f=-2.4!) USER MOD Single : A 48 HIS : no HD1:sc= -0.21 X(o=-0.21,f=-0.2) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 6.995 -8.103 -8.160 1.00 0.00 N ATOM 60 CA GLY A 7 5.975 -8.198 -7.132 1.00 0.00 C ATOM 61 C GLY A 7 4.646 -8.682 -7.678 1.00 0.00 C ATOM 62 O GLY A 7 4.595 -9.322 -8.728 1.00 0.00 O ATOM 0 HA2 GLY A 7 6.313 -8.879 -6.351 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.840 -7.221 -6.667 1.00 0.00 H new ATOM 66 N ARG A 8 3.568 -8.378 -6.962 1.00 0.00 N ATOM 67 CA ARG A 8 2.233 -8.789 -7.379 1.00 0.00 C ATOM 68 C ARG A 8 1.354 -7.574 -7.662 1.00 0.00 C ATOM 69 O ARG A 8 1.439 -6.545 -6.991 1.00 0.00 O ATOM 70 CB ARG A 8 1.585 -9.661 -6.302 1.00 0.00 C ATOM 71 CG ARG A 8 2.188 -11.052 -6.202 1.00 0.00 C ATOM 72 CD ARG A 8 1.889 -11.693 -4.855 1.00 0.00 C ATOM 73 NE ARG A 8 2.783 -11.207 -3.808 1.00 0.00 N ATOM 74 CZ ARG A 8 2.907 -11.788 -2.619 1.00 0.00 C ATOM 75 NH1 ARG A 8 2.197 -12.870 -2.329 1.00 0.00 N ATOM 76 NH2 ARG A 8 3.743 -11.287 -1.718 1.00 0.00 N ATOM 0 H ARG A 8 3.593 -7.849 -6.091 1.00 0.00 H new ATOM 0 HA ARG A 8 2.329 -9.369 -8.297 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.680 -9.163 -5.337 1.00 0.00 H new ATOM 0 HB3 ARG A 8 0.519 -9.750 -6.511 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.793 -11.680 -7.001 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.267 -10.994 -6.347 1.00 0.00 H new ATOM 0 HD2 ARG A 8 0.856 -11.485 -4.576 1.00 0.00 H new ATOM 0 HD3 ARG A 8 1.984 -12.776 -4.939 1.00 0.00 H new ATOM 0 HE ARG A 8 3.343 -10.376 -3.999 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.554 -13.258 -3.019 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.294 -13.314 -1.416 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.291 -10.455 -1.938 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.837 -11.734 -0.806 1.00 0.00 H new ATOM 90 N PRO A 9 0.489 -7.693 -8.681 1.00 0.00 N ATOM 91 CA PRO A 9 -0.422 -6.615 -9.076 1.00 0.00 C ATOM 92 C PRO A 9 -1.519 -6.375 -8.044 1.00 0.00 C ATOM 93 O PRO A 9 -2.271 -7.287 -7.701 1.00 0.00 O ATOM 94 CB PRO A 9 -1.024 -7.123 -10.389 1.00 0.00 C ATOM 95 CG PRO A 9 -0.920 -8.607 -10.304 1.00 0.00 C ATOM 96 CD PRO A 9 0.334 -8.890 -9.524 1.00 0.00 C ATOM 0 HA PRO A 9 0.094 -5.659 -9.169 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.061 -6.804 -10.499 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.479 -6.737 -11.250 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.793 -9.032 -9.808 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.870 -9.052 -11.298 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.238 -9.795 -8.924 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.192 -9.033 -10.181 1.00 0.00 H new ATOM 104 N ALA A 10 -1.604 -5.143 -7.553 1.00 0.00 N ATOM 105 CA ALA A 10 -2.611 -4.784 -6.562 1.00 0.00 C ATOM 106 C ALA A 10 -3.231 -3.427 -6.878 1.00 0.00 C ATOM 107 O ALA A 10 -2.563 -2.535 -7.400 1.00 0.00 O ATOM 108 CB ALA A 10 -2.000 -4.776 -5.169 1.00 0.00 C ATOM 0 H ALA A 10 -0.988 -4.377 -7.825 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.403 -5.533 -6.595 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.763 -4.506 -4.439 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.610 -5.767 -4.937 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.189 -4.049 -5.132 1.00 0.00 H new ATOM 114 N ARG A 11 -4.513 -3.280 -6.558 1.00 0.00 N ATOM 115 CA ARG A 11 -5.224 -2.032 -6.810 1.00 0.00 C ATOM 116 C ARG A 11 -5.622 -1.359 -5.499 1.00 0.00 C ATOM 117 O ARG A 11 -6.158 -2.003 -4.598 1.00 0.00 O ATOM 118 CB ARG A 11 -6.468 -2.292 -7.661 1.00 0.00 C ATOM 119 CG ARG A 11 -7.157 -1.023 -8.137 1.00 0.00 C ATOM 120 CD ARG A 11 -8.406 -1.337 -8.946 1.00 0.00 C ATOM 121 NE ARG A 11 -8.084 -1.894 -10.257 1.00 0.00 N ATOM 122 CZ ARG A 11 -7.566 -1.181 -11.251 1.00 0.00 C ATOM 123 NH1 ARG A 11 -7.314 0.110 -11.084 1.00 0.00 N ATOM 124 NH2 ARG A 11 -7.300 -1.760 -12.415 1.00 0.00 N ATOM 0 H ARG A 11 -5.080 -4.009 -6.124 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.555 -1.364 -7.352 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.186 -2.889 -8.528 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.176 -2.885 -7.082 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.424 -0.408 -7.277 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.466 -0.439 -8.745 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -9.027 -2.043 -8.395 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.994 -0.428 -9.073 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.267 -2.884 -10.418 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.518 0.558 -10.191 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.916 0.655 -11.849 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.493 -2.753 -12.547 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.902 -1.212 -13.178 1.00 0.00 H new ATOM 138 N ALA A 12 -5.356 -0.061 -5.402 1.00 0.00 N ATOM 139 CA ALA A 12 -5.687 0.699 -4.203 1.00 0.00 C ATOM 140 C ALA A 12 -7.166 1.071 -4.180 1.00 0.00 C ATOM 141 O ALA A 12 -7.628 1.872 -4.994 1.00 0.00 O ATOM 142 CB ALA A 12 -4.825 1.949 -4.115 1.00 0.00 C ATOM 0 H ALA A 12 -4.912 0.486 -6.139 1.00 0.00 H new ATOM 0 HA ALA A 12 -5.484 0.070 -3.336 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.083 2.506 -3.215 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.774 1.664 -4.076 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.999 2.574 -4.991 1.00 0.00 H new ATOM 148 N LYS A 13 -7.905 0.485 -3.245 1.00 0.00 N ATOM 149 CA LYS A 13 -9.332 0.755 -3.115 1.00 0.00 C ATOM 150 C LYS A 13 -9.574 2.177 -2.618 1.00 0.00 C ATOM 151 O LYS A 13 -10.536 2.831 -3.020 1.00 0.00 O ATOM 152 CB LYS A 13 -9.977 -0.249 -2.157 1.00 0.00 C ATOM 153 CG LYS A 13 -10.293 -1.588 -2.801 1.00 0.00 C ATOM 154 CD LYS A 13 -11.688 -1.603 -3.401 1.00 0.00 C ATOM 155 CE LYS A 13 -12.748 -1.864 -2.341 1.00 0.00 C ATOM 156 NZ LYS A 13 -14.086 -1.363 -2.760 1.00 0.00 N ATOM 0 H LYS A 13 -7.539 -0.181 -2.565 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.787 0.651 -4.100 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.310 -0.411 -1.311 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.897 0.180 -1.760 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.559 -1.801 -3.579 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.208 -2.380 -2.057 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.886 -0.648 -3.888 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.746 -2.372 -4.172 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.807 -2.934 -2.142 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -12.455 -1.382 -1.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -14.780 -1.560 -2.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -14.036 -0.337 -2.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -14.377 -1.841 -3.636 1.00 0.00 H new ATOM 170 N PHE A 14 -8.693 2.650 -1.742 1.00 0.00 N ATOM 171 CA PHE A 14 -8.811 3.994 -1.190 1.00 0.00 C ATOM 172 C PHE A 14 -7.468 4.718 -1.228 1.00 0.00 C ATOM 173 O PHE A 14 -6.435 4.116 -1.522 1.00 0.00 O ATOM 174 CB PHE A 14 -9.330 3.935 0.249 1.00 0.00 C ATOM 175 CG PHE A 14 -10.481 2.988 0.431 1.00 0.00 C ATOM 176 CD1 PHE A 14 -10.269 1.620 0.488 1.00 0.00 C ATOM 177 CD2 PHE A 14 -11.777 3.466 0.546 1.00 0.00 C ATOM 178 CE1 PHE A 14 -11.327 0.746 0.656 1.00 0.00 C ATOM 179 CE2 PHE A 14 -12.838 2.597 0.716 1.00 0.00 C ATOM 180 CZ PHE A 14 -12.613 1.236 0.769 1.00 0.00 C ATOM 0 H PHE A 14 -7.890 2.122 -1.400 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.521 4.549 -1.803 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.516 3.636 0.909 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.639 4.934 0.557 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -9.265 1.232 0.400 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -11.960 4.530 0.502 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -11.148 -0.318 0.699 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -13.843 2.982 0.807 1.00 0.00 H new ATOM 0 HZ PHE A 14 -13.442 0.556 0.899 1.00 0.00 H new ATOM 190 N ASP A 15 -7.491 6.012 -0.930 1.00 0.00 N ATOM 191 CA ASP A 15 -6.276 6.818 -0.929 1.00 0.00 C ATOM 192 C ASP A 15 -5.560 6.722 0.415 1.00 0.00 C ATOM 193 O ASP A 15 -6.086 7.150 1.442 1.00 0.00 O ATOM 194 CB ASP A 15 -6.607 8.278 -1.241 1.00 0.00 C ATOM 195 CG ASP A 15 -7.658 8.846 -0.306 1.00 0.00 C ATOM 196 OD1 ASP A 15 -8.860 8.713 -0.615 1.00 0.00 O ATOM 197 OD2 ASP A 15 -7.277 9.424 0.734 1.00 0.00 O ATOM 0 H ASP A 15 -8.338 6.525 -0.686 1.00 0.00 H new ATOM 0 HA ASP A 15 -5.612 6.430 -1.702 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -5.699 8.877 -1.169 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.960 8.356 -2.269 1.00 0.00 H new ATOM 202 N PHE A 16 -4.358 6.155 0.400 1.00 0.00 N ATOM 203 CA PHE A 16 -3.571 6.000 1.617 1.00 0.00 C ATOM 204 C PHE A 16 -2.633 7.188 1.813 1.00 0.00 C ATOM 205 O PHE A 16 -2.265 7.868 0.855 1.00 0.00 O ATOM 206 CB PHE A 16 -2.764 4.701 1.566 1.00 0.00 C ATOM 207 CG PHE A 16 -1.972 4.438 2.815 1.00 0.00 C ATOM 208 CD1 PHE A 16 -2.545 3.771 3.886 1.00 0.00 C ATOM 209 CD2 PHE A 16 -0.656 4.857 2.918 1.00 0.00 C ATOM 210 CE1 PHE A 16 -1.820 3.527 5.037 1.00 0.00 C ATOM 211 CE2 PHE A 16 0.075 4.615 4.066 1.00 0.00 C ATOM 212 CZ PHE A 16 -0.508 3.950 5.128 1.00 0.00 C ATOM 0 H PHE A 16 -3.908 5.795 -0.442 1.00 0.00 H new ATOM 0 HA PHE A 16 -4.258 5.959 2.462 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.444 3.867 1.394 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.084 4.738 0.715 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -3.570 3.438 3.820 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -0.196 5.379 2.092 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -2.279 3.006 5.865 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.101 4.945 4.133 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.061 3.762 6.027 1.00 0.00 H new ATOM 222 N LYS A 17 -2.249 7.431 3.062 1.00 0.00 N ATOM 223 CA LYS A 17 -1.354 8.535 3.386 1.00 0.00 C ATOM 224 C LYS A 17 -0.124 8.035 4.138 1.00 0.00 C ATOM 225 O LYS A 17 -0.209 7.666 5.309 1.00 0.00 O ATOM 226 CB LYS A 17 -2.087 9.584 4.225 1.00 0.00 C ATOM 227 CG LYS A 17 -1.289 10.859 4.438 1.00 0.00 C ATOM 228 CD LYS A 17 -1.233 11.699 3.174 1.00 0.00 C ATOM 229 CE LYS A 17 -0.015 12.609 3.163 1.00 0.00 C ATOM 230 NZ LYS A 17 0.130 13.327 1.866 1.00 0.00 N ATOM 0 H LYS A 17 -2.544 6.878 3.866 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.027 8.991 2.452 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.030 9.833 3.738 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.334 9.153 5.195 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.739 11.441 5.243 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.277 10.607 4.754 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.208 11.045 2.302 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.139 12.301 3.095 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.096 13.334 3.972 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.881 12.018 3.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.972 13.937 1.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.233 12.636 1.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.714 13.911 1.696 1.00 0.00 H new ATOM 244 N ALA A 18 1.017 8.028 3.458 1.00 0.00 N ATOM 245 CA ALA A 18 2.264 7.577 4.064 1.00 0.00 C ATOM 246 C ALA A 18 2.861 8.657 4.959 1.00 0.00 C ATOM 247 O ALA A 18 3.206 9.742 4.492 1.00 0.00 O ATOM 248 CB ALA A 18 3.259 7.173 2.986 1.00 0.00 C ATOM 0 H ALA A 18 1.104 8.329 2.487 1.00 0.00 H new ATOM 0 HA ALA A 18 2.044 6.708 4.684 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.185 6.838 3.453 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.840 6.363 2.389 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.465 8.028 2.342 1.00 0.00 H new ATOM 254 N GLN A 19 2.980 8.353 6.248 1.00 0.00 N ATOM 255 CA GLN A 19 3.534 9.300 7.208 1.00 0.00 C ATOM 256 C GLN A 19 5.026 9.507 6.969 1.00 0.00 C ATOM 257 O GLN A 19 5.525 10.631 7.029 1.00 0.00 O ATOM 258 CB GLN A 19 3.299 8.806 8.637 1.00 0.00 C ATOM 259 CG GLN A 19 1.833 8.784 9.039 1.00 0.00 C ATOM 260 CD GLN A 19 1.325 10.147 9.466 1.00 0.00 C ATOM 261 OE1 GLN A 19 0.658 10.842 8.699 1.00 0.00 O ATOM 262 NE2 GLN A 19 1.637 10.537 10.697 1.00 0.00 N ATOM 0 H GLN A 19 2.700 7.459 6.651 1.00 0.00 H new ATOM 0 HA GLN A 19 3.026 10.255 7.073 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.710 7.801 8.738 1.00 0.00 H new ATOM 0 HB3 GLN A 19 3.847 9.446 9.329 1.00 0.00 H new ATOM 0 HG2 GLN A 19 1.236 8.424 8.201 1.00 0.00 H new ATOM 0 HG3 GLN A 19 1.695 8.076 9.856 1.00 0.00 H new ATOM 0 HE21 GLN A 19 2.192 9.929 11.299 1.00 0.00 H new ATOM 0 HE22 GLN A 19 1.321 11.444 11.040 1.00 0.00 H new ATOM 271 N THR A 20 5.734 8.415 6.698 1.00 0.00 N ATOM 272 CA THR A 20 7.169 8.477 6.451 1.00 0.00 C ATOM 273 C THR A 20 7.583 7.492 5.364 1.00 0.00 C ATOM 274 O THR A 20 6.783 6.666 4.923 1.00 0.00 O ATOM 275 CB THR A 20 7.973 8.180 7.731 1.00 0.00 C ATOM 276 OG1 THR A 20 7.612 6.895 8.249 1.00 0.00 O ATOM 277 CG2 THR A 20 7.723 9.246 8.787 1.00 0.00 C ATOM 0 H THR A 20 5.337 7.477 6.644 1.00 0.00 H new ATOM 0 HA THR A 20 7.389 9.492 6.120 1.00 0.00 H new ATOM 0 HB THR A 20 9.033 8.184 7.477 1.00 0.00 H new ATOM 0 HG1 THR A 20 8.129 6.713 9.062 1.00 0.00 H new ATOM 0 HG21 THR A 20 8.301 9.015 9.682 1.00 0.00 H new ATOM 0 HG22 THR A 20 8.026 10.219 8.401 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.662 9.269 9.037 1.00 0.00 H new ATOM 285 N LEU A 21 8.838 7.582 4.937 1.00 0.00 N ATOM 286 CA LEU A 21 9.359 6.696 3.902 1.00 0.00 C ATOM 287 C LEU A 21 8.897 5.261 4.129 1.00 0.00 C ATOM 288 O LEU A 21 8.428 4.594 3.207 1.00 0.00 O ATOM 289 CB LEU A 21 10.888 6.754 3.875 1.00 0.00 C ATOM 290 CG LEU A 21 11.503 8.126 3.596 1.00 0.00 C ATOM 291 CD1 LEU A 21 12.912 8.204 4.162 1.00 0.00 C ATOM 292 CD2 LEU A 21 11.509 8.414 2.102 1.00 0.00 C ATOM 0 H LEU A 21 9.513 8.259 5.291 1.00 0.00 H new ATOM 0 HA LEU A 21 8.972 7.034 2.941 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.262 6.399 4.835 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.245 6.057 3.117 1.00 0.00 H new ATOM 0 HG LEU A 21 10.893 8.883 4.089 1.00 0.00 H new ATOM 0 HD11 LEU A 21 13.334 9.187 3.954 1.00 0.00 H new ATOM 0 HD12 LEU A 21 12.881 8.043 5.240 1.00 0.00 H new ATOM 0 HD13 LEU A 21 13.533 7.437 3.699 1.00 0.00 H new ATOM 0 HD21 LEU A 21 11.950 9.394 1.922 1.00 0.00 H new ATOM 0 HD22 LEU A 21 12.095 7.653 1.587 1.00 0.00 H new ATOM 0 HD23 LEU A 21 10.486 8.402 1.725 1.00 0.00 H new ATOM 304 N LYS A 22 9.030 4.791 5.365 1.00 0.00 N ATOM 305 CA LYS A 22 8.624 3.436 5.717 1.00 0.00 C ATOM 306 C LYS A 22 7.344 3.044 4.984 1.00 0.00 C ATOM 307 O LYS A 22 7.262 1.967 4.394 1.00 0.00 O ATOM 308 CB LYS A 22 8.414 3.320 7.228 1.00 0.00 C ATOM 309 CG LYS A 22 8.705 1.935 7.778 1.00 0.00 C ATOM 310 CD LYS A 22 7.549 0.981 7.527 1.00 0.00 C ATOM 311 CE LYS A 22 7.675 -0.281 8.367 1.00 0.00 C ATOM 312 NZ LYS A 22 8.684 -1.222 7.805 1.00 0.00 N ATOM 0 H LYS A 22 9.416 5.330 6.140 1.00 0.00 H new ATOM 0 HA LYS A 22 9.419 2.755 5.414 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.055 4.044 7.732 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.384 3.587 7.465 1.00 0.00 H new ATOM 0 HG2 LYS A 22 9.610 1.541 7.315 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.898 2.001 8.849 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.608 1.480 7.757 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.519 0.715 6.471 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.956 -0.013 9.386 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.707 -0.778 8.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.741 -2.069 8.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.403 -1.498 6.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.614 -0.757 7.774 1.00 0.00 H new ATOM 326 N GLU A 23 6.350 3.926 5.025 1.00 0.00 N ATOM 327 CA GLU A 23 5.076 3.671 4.364 1.00 0.00 C ATOM 328 C GLU A 23 5.039 4.321 2.984 1.00 0.00 C ATOM 329 O GLU A 23 5.785 5.262 2.709 1.00 0.00 O ATOM 330 CB GLU A 23 3.919 4.195 5.218 1.00 0.00 C ATOM 331 CG GLU A 23 3.479 3.229 6.305 1.00 0.00 C ATOM 332 CD GLU A 23 2.310 3.755 7.115 1.00 0.00 C ATOM 333 OE1 GLU A 23 1.981 4.951 6.974 1.00 0.00 O ATOM 334 OE2 GLU A 23 1.725 2.970 7.891 1.00 0.00 O ATOM 0 H GLU A 23 6.403 4.823 5.509 1.00 0.00 H new ATOM 0 HA GLU A 23 4.969 2.593 4.242 1.00 0.00 H new ATOM 0 HB2 GLU A 23 4.216 5.137 5.679 1.00 0.00 H new ATOM 0 HB3 GLU A 23 3.069 4.412 4.570 1.00 0.00 H new ATOM 0 HG2 GLU A 23 3.202 2.278 5.850 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.318 3.031 6.972 1.00 0.00 H new ATOM 341 N LEU A 24 4.167 3.813 2.121 1.00 0.00 N ATOM 342 CA LEU A 24 4.032 4.343 0.768 1.00 0.00 C ATOM 343 C LEU A 24 2.607 4.822 0.511 1.00 0.00 C ATOM 344 O LEU A 24 1.632 4.124 0.789 1.00 0.00 O ATOM 345 CB LEU A 24 4.418 3.278 -0.259 1.00 0.00 C ATOM 346 CG LEU A 24 3.917 3.509 -1.686 1.00 0.00 C ATOM 347 CD1 LEU A 24 4.795 4.523 -2.402 1.00 0.00 C ATOM 348 CD2 LEU A 24 3.878 2.197 -2.456 1.00 0.00 C ATOM 0 H LEU A 24 3.543 3.035 2.333 1.00 0.00 H new ATOM 0 HA LEU A 24 4.705 5.195 0.669 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.505 3.204 -0.285 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.041 2.315 0.086 1.00 0.00 H new ATOM 0 HG LEU A 24 2.904 3.908 -1.635 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.424 4.675 -3.415 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.772 5.470 -1.862 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.819 4.153 -2.443 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.519 2.380 -3.469 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.880 1.770 -2.498 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.207 1.500 -1.954 1.00 0.00 H new ATOM 360 N PRO A 25 2.482 6.041 -0.036 1.00 0.00 N ATOM 361 CA PRO A 25 1.180 6.639 -0.345 1.00 0.00 C ATOM 362 C PRO A 25 0.482 5.939 -1.507 1.00 0.00 C ATOM 363 O PRO A 25 1.119 5.559 -2.489 1.00 0.00 O ATOM 364 CB PRO A 25 1.533 8.080 -0.724 1.00 0.00 C ATOM 365 CG PRO A 25 2.942 8.012 -1.201 1.00 0.00 C ATOM 366 CD PRO A 25 3.601 6.928 -0.393 1.00 0.00 C ATOM 0 HA PRO A 25 0.486 6.561 0.492 1.00 0.00 H new ATOM 0 HB2 PRO A 25 0.870 8.459 -1.502 1.00 0.00 H new ATOM 0 HB3 PRO A 25 1.436 8.749 0.131 1.00 0.00 H new ATOM 0 HG2 PRO A 25 2.983 7.784 -2.266 1.00 0.00 H new ATOM 0 HG3 PRO A 25 3.448 8.967 -1.060 1.00 0.00 H new ATOM 0 HD2 PRO A 25 4.362 6.403 -0.970 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.094 7.330 0.492 1.00 0.00 H new ATOM 374 N LEU A 26 -0.831 5.772 -1.387 1.00 0.00 N ATOM 375 CA LEU A 26 -1.616 5.118 -2.428 1.00 0.00 C ATOM 376 C LEU A 26 -2.771 6.007 -2.878 1.00 0.00 C ATOM 377 O LEU A 26 -3.129 6.968 -2.198 1.00 0.00 O ATOM 378 CB LEU A 26 -2.155 3.779 -1.922 1.00 0.00 C ATOM 379 CG LEU A 26 -1.113 2.691 -1.661 1.00 0.00 C ATOM 380 CD1 LEU A 26 -1.728 1.539 -0.882 1.00 0.00 C ATOM 381 CD2 LEU A 26 -0.520 2.195 -2.971 1.00 0.00 C ATOM 0 H LEU A 26 -1.374 6.080 -0.580 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.964 4.940 -3.283 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.704 3.957 -0.997 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.872 3.400 -2.650 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.310 3.120 -1.062 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.972 0.774 -0.706 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.103 1.905 0.073 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.550 1.111 -1.455 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.220 1.421 -2.766 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.312 1.783 -3.596 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.042 3.025 -3.491 1.00 0.00 H new ATOM 393 N GLN A 27 -3.351 5.678 -4.028 1.00 0.00 N ATOM 394 CA GLN A 27 -4.467 6.446 -4.568 1.00 0.00 C ATOM 395 C GLN A 27 -5.514 5.525 -5.185 1.00 0.00 C ATOM 396 O GLN A 27 -5.180 4.517 -5.809 1.00 0.00 O ATOM 397 CB GLN A 27 -3.968 7.443 -5.615 1.00 0.00 C ATOM 398 CG GLN A 27 -3.546 8.781 -5.029 1.00 0.00 C ATOM 399 CD GLN A 27 -2.923 9.700 -6.061 1.00 0.00 C ATOM 400 OE1 GLN A 27 -3.500 9.942 -7.122 1.00 0.00 O ATOM 401 NE2 GLN A 27 -1.740 10.219 -5.755 1.00 0.00 N ATOM 0 H GLN A 27 -3.067 4.885 -4.603 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.930 6.993 -3.747 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.123 7.006 -6.147 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.755 7.610 -6.350 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.415 9.271 -4.589 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.833 8.611 -4.222 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.298 9.991 -4.864 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.273 10.846 -6.411 1.00 0.00 H new ATOM 410 N LYS A 28 -6.783 5.876 -5.005 1.00 0.00 N ATOM 411 CA LYS A 28 -7.881 5.082 -5.544 1.00 0.00 C ATOM 412 C LYS A 28 -7.631 4.730 -7.007 1.00 0.00 C ATOM 413 O LYS A 28 -7.540 5.611 -7.861 1.00 0.00 O ATOM 414 CB LYS A 28 -9.202 5.843 -5.410 1.00 0.00 C ATOM 415 CG LYS A 28 -10.429 4.967 -5.591 1.00 0.00 C ATOM 416 CD LYS A 28 -11.712 5.762 -5.414 1.00 0.00 C ATOM 417 CE LYS A 28 -12.932 4.853 -5.388 1.00 0.00 C ATOM 418 NZ LYS A 28 -14.137 5.557 -4.870 1.00 0.00 N ATOM 0 H LYS A 28 -7.077 6.706 -4.490 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.942 4.157 -4.971 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.243 6.313 -4.427 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.226 6.645 -6.148 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.413 4.517 -6.584 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.404 4.150 -4.870 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.663 6.333 -4.487 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.810 6.482 -6.227 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.131 4.484 -6.394 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.724 3.983 -4.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.946 4.904 -4.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.956 5.887 -3.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -14.351 6.372 -5.479 1.00 0.00 H new ATOM 432 N GLY A 29 -7.522 3.435 -7.290 1.00 0.00 N ATOM 433 CA GLY A 29 -7.285 2.990 -8.650 1.00 0.00 C ATOM 434 C GLY A 29 -5.818 3.045 -9.031 1.00 0.00 C ATOM 435 O GLY A 29 -5.477 3.354 -10.173 1.00 0.00 O ATOM 0 H GLY A 29 -7.594 2.686 -6.601 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.649 1.969 -8.763 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.859 3.611 -9.337 1.00 0.00 H new ATOM 439 N ASP A 30 -4.949 2.745 -8.073 1.00 0.00 N ATOM 440 CA ASP A 30 -3.510 2.762 -8.313 1.00 0.00 C ATOM 441 C ASP A 30 -2.955 1.343 -8.384 1.00 0.00 C ATOM 442 O ASP A 30 -3.189 0.529 -7.490 1.00 0.00 O ATOM 443 CB ASP A 30 -2.797 3.548 -7.211 1.00 0.00 C ATOM 444 CG ASP A 30 -2.716 5.030 -7.517 1.00 0.00 C ATOM 445 OD1 ASP A 30 -3.662 5.561 -8.137 1.00 0.00 O ATOM 446 OD2 ASP A 30 -1.708 5.660 -7.135 1.00 0.00 O ATOM 0 H ASP A 30 -5.215 2.487 -7.123 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.331 3.251 -9.271 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.323 3.403 -6.267 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.790 3.152 -7.079 1.00 0.00 H new ATOM 451 N ILE A 31 -2.220 1.054 -9.453 1.00 0.00 N ATOM 452 CA ILE A 31 -1.632 -0.266 -9.640 1.00 0.00 C ATOM 453 C ILE A 31 -0.194 -0.305 -9.134 1.00 0.00 C ATOM 454 O ILE A 31 0.685 0.366 -9.675 1.00 0.00 O ATOM 455 CB ILE A 31 -1.654 -0.687 -11.122 1.00 0.00 C ATOM 456 CG1 ILE A 31 -3.079 -0.615 -11.674 1.00 0.00 C ATOM 457 CG2 ILE A 31 -1.088 -2.090 -11.282 1.00 0.00 C ATOM 458 CD1 ILE A 31 -3.960 -1.759 -11.222 1.00 0.00 C ATOM 0 H ILE A 31 -2.018 1.716 -10.202 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.237 -0.965 -9.062 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.030 0.003 -11.690 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.533 0.327 -11.365 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.038 -0.607 -12.763 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -1.110 -2.373 -12.334 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.059 -2.111 -10.922 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.689 -2.793 -10.704 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -4.955 -1.643 -11.651 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -3.529 -2.703 -11.554 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.031 -1.756 -10.134 1.00 0.00 H new ATOM 470 N VAL A 32 0.040 -1.096 -8.091 1.00 0.00 N ATOM 471 CA VAL A 32 1.372 -1.225 -7.513 1.00 0.00 C ATOM 472 C VAL A 32 1.854 -2.670 -7.561 1.00 0.00 C ATOM 473 O VAL A 32 1.064 -3.593 -7.761 1.00 0.00 O ATOM 474 CB VAL A 32 1.399 -0.734 -6.053 1.00 0.00 C ATOM 475 CG1 VAL A 32 1.034 0.741 -5.978 1.00 0.00 C ATOM 476 CG2 VAL A 32 0.462 -1.568 -5.193 1.00 0.00 C ATOM 0 H VAL A 32 -0.676 -1.657 -7.629 1.00 0.00 H new ATOM 0 HA VAL A 32 2.039 -0.603 -8.110 1.00 0.00 H new ATOM 0 HB VAL A 32 2.411 -0.853 -5.667 1.00 0.00 H new ATOM 0 HG11 VAL A 32 1.058 1.069 -4.939 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.749 1.323 -6.559 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.032 0.889 -6.382 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.494 -1.207 -4.165 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.555 -1.484 -5.576 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.775 -2.612 -5.221 1.00 0.00 H new ATOM 486 N TYR A 33 3.156 -2.860 -7.375 1.00 0.00 N ATOM 487 CA TYR A 33 3.745 -4.193 -7.399 1.00 0.00 C ATOM 488 C TYR A 33 4.314 -4.562 -6.032 1.00 0.00 C ATOM 489 O TYR A 33 5.338 -4.026 -5.609 1.00 0.00 O ATOM 490 CB TYR A 33 4.845 -4.269 -8.459 1.00 0.00 C ATOM 491 CG TYR A 33 4.337 -4.639 -9.834 1.00 0.00 C ATOM 492 CD1 TYR A 33 3.885 -5.924 -10.107 1.00 0.00 C ATOM 493 CD2 TYR A 33 4.308 -3.703 -10.861 1.00 0.00 C ATOM 494 CE1 TYR A 33 3.420 -6.266 -11.362 1.00 0.00 C ATOM 495 CE2 TYR A 33 3.844 -4.036 -12.118 1.00 0.00 C ATOM 496 CZ TYR A 33 3.402 -5.319 -12.364 1.00 0.00 C ATOM 497 OH TYR A 33 2.938 -5.656 -13.615 1.00 0.00 O ATOM 0 H TYR A 33 3.823 -2.107 -7.206 1.00 0.00 H new ATOM 0 HA TYR A 33 2.959 -4.905 -7.650 1.00 0.00 H new ATOM 0 HB2 TYR A 33 5.351 -3.305 -8.515 1.00 0.00 H new ATOM 0 HB3 TYR A 33 5.589 -5.002 -8.146 1.00 0.00 H new ATOM 0 HD1 TYR A 33 3.897 -6.668 -9.325 1.00 0.00 H new ATOM 0 HD2 TYR A 33 4.654 -2.698 -10.672 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.072 -7.270 -11.557 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.827 -3.296 -12.904 1.00 0.00 H new ATOM 0 HH TYR A 33 2.991 -4.875 -14.205 1.00 0.00 H new ATOM 507 N ILE A 34 3.642 -5.482 -5.348 1.00 0.00 N ATOM 508 CA ILE A 34 4.080 -5.925 -4.030 1.00 0.00 C ATOM 509 C ILE A 34 5.233 -6.918 -4.139 1.00 0.00 C ATOM 510 O ILE A 34 5.079 -8.004 -4.698 1.00 0.00 O ATOM 511 CB ILE A 34 2.928 -6.577 -3.243 1.00 0.00 C ATOM 512 CG1 ILE A 34 1.747 -5.610 -3.131 1.00 0.00 C ATOM 513 CG2 ILE A 34 3.404 -7.002 -1.863 1.00 0.00 C ATOM 514 CD1 ILE A 34 0.454 -6.281 -2.724 1.00 0.00 C ATOM 0 H ILE A 34 2.792 -5.935 -5.685 1.00 0.00 H new ATOM 0 HA ILE A 34 4.417 -5.037 -3.495 1.00 0.00 H new ATOM 0 HB ILE A 34 2.597 -7.465 -3.781 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.990 -4.835 -2.404 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.603 -5.113 -4.090 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.579 -7.461 -1.319 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.217 -7.721 -1.964 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.758 -6.129 -1.315 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.339 -5.536 -2.664 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.188 -7.036 -3.463 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.581 -6.755 -1.751 1.00 0.00 H new ATOM 526 N TYR A 35 6.386 -6.538 -3.600 1.00 0.00 N ATOM 527 CA TYR A 35 7.565 -7.395 -3.637 1.00 0.00 C ATOM 528 C TYR A 35 7.531 -8.417 -2.505 1.00 0.00 C ATOM 529 O TYR A 35 7.820 -9.597 -2.708 1.00 0.00 O ATOM 530 CB TYR A 35 8.837 -6.552 -3.540 1.00 0.00 C ATOM 531 CG TYR A 35 9.000 -5.569 -4.677 1.00 0.00 C ATOM 532 CD1 TYR A 35 9.233 -6.009 -5.974 1.00 0.00 C ATOM 533 CD2 TYR A 35 8.921 -4.200 -4.454 1.00 0.00 C ATOM 534 CE1 TYR A 35 9.384 -5.114 -7.016 1.00 0.00 C ATOM 535 CE2 TYR A 35 9.068 -3.298 -5.490 1.00 0.00 C ATOM 536 CZ TYR A 35 9.300 -3.760 -6.769 1.00 0.00 C ATOM 537 OH TYR A 35 9.448 -2.865 -7.804 1.00 0.00 O ATOM 0 H TYR A 35 6.529 -5.643 -3.133 1.00 0.00 H new ATOM 0 HA TYR A 35 7.564 -7.931 -4.586 1.00 0.00 H new ATOM 0 HB2 TYR A 35 8.830 -6.006 -2.597 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.702 -7.215 -3.518 1.00 0.00 H new ATOM 0 HD1 TYR A 35 9.297 -7.069 -6.171 1.00 0.00 H new ATOM 0 HD2 TYR A 35 8.742 -3.835 -3.454 1.00 0.00 H new ATOM 0 HE1 TYR A 35 9.567 -5.473 -8.018 1.00 0.00 H new ATOM 0 HE2 TYR A 35 9.002 -2.237 -5.300 1.00 0.00 H new ATOM 0 HH TYR A 35 9.360 -1.951 -7.461 1.00 0.00 H new ATOM 547 N LYS A 36 7.176 -7.956 -1.311 1.00 0.00 N ATOM 548 CA LYS A 36 7.101 -8.828 -0.144 1.00 0.00 C ATOM 549 C LYS A 36 5.954 -8.414 0.772 1.00 0.00 C ATOM 550 O LYS A 36 5.645 -7.230 0.898 1.00 0.00 O ATOM 551 CB LYS A 36 8.422 -8.794 0.629 1.00 0.00 C ATOM 552 CG LYS A 36 8.958 -7.391 0.855 1.00 0.00 C ATOM 553 CD LYS A 36 10.455 -7.401 1.115 1.00 0.00 C ATOM 554 CE LYS A 36 11.081 -6.046 0.821 1.00 0.00 C ATOM 555 NZ LYS A 36 11.525 -5.935 -0.596 1.00 0.00 N ATOM 0 H LYS A 36 6.935 -6.982 -1.125 1.00 0.00 H new ATOM 0 HA LYS A 36 6.916 -9.844 -0.492 1.00 0.00 H new ATOM 0 HB2 LYS A 36 8.281 -9.280 1.594 1.00 0.00 H new ATOM 0 HB3 LYS A 36 9.167 -9.375 0.085 1.00 0.00 H new ATOM 0 HG2 LYS A 36 8.743 -6.774 -0.017 1.00 0.00 H new ATOM 0 HG3 LYS A 36 8.444 -6.936 1.702 1.00 0.00 H new ATOM 0 HD2 LYS A 36 10.643 -7.672 2.154 1.00 0.00 H new ATOM 0 HD3 LYS A 36 10.928 -8.163 0.496 1.00 0.00 H new ATOM 0 HE2 LYS A 36 10.360 -5.258 1.038 1.00 0.00 H new ATOM 0 HE3 LYS A 36 11.933 -5.889 1.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 11.946 -4.997 -0.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 12.232 -6.671 -0.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 10.707 -6.059 -1.227 1.00 0.00 H new ATOM 569 N GLN A 37 5.327 -9.399 1.408 1.00 0.00 N ATOM 570 CA GLN A 37 4.214 -9.136 2.312 1.00 0.00 C ATOM 571 C GLN A 37 4.711 -8.911 3.736 1.00 0.00 C ATOM 572 O GLN A 37 5.239 -9.825 4.371 1.00 0.00 O ATOM 573 CB GLN A 37 3.220 -10.298 2.283 1.00 0.00 C ATOM 574 CG GLN A 37 2.050 -10.122 3.238 1.00 0.00 C ATOM 575 CD GLN A 37 1.300 -11.416 3.486 1.00 0.00 C ATOM 576 OE1 GLN A 37 1.784 -12.500 3.160 1.00 0.00 O ATOM 577 NE2 GLN A 37 0.111 -11.309 4.068 1.00 0.00 N ATOM 0 H GLN A 37 5.571 -10.385 1.314 1.00 0.00 H new ATOM 0 HA GLN A 37 3.711 -8.229 1.975 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.837 -10.412 1.269 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.745 -11.221 2.531 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.416 -9.731 4.187 1.00 0.00 H new ATOM 0 HG3 GLN A 37 1.363 -9.380 2.832 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -0.252 -10.390 4.322 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -0.439 -12.146 4.261 1.00 0.00 H new ATOM 586 N ILE A 38 4.539 -7.691 4.232 1.00 0.00 N ATOM 587 CA ILE A 38 4.970 -7.347 5.582 1.00 0.00 C ATOM 588 C ILE A 38 4.217 -8.167 6.624 1.00 0.00 C ATOM 589 O ILE A 38 4.820 -8.915 7.394 1.00 0.00 O ATOM 590 CB ILE A 38 4.762 -5.850 5.875 1.00 0.00 C ATOM 591 CG1 ILE A 38 5.446 -4.998 4.804 1.00 0.00 C ATOM 592 CG2 ILE A 38 5.297 -5.502 7.257 1.00 0.00 C ATOM 593 CD1 ILE A 38 6.956 -5.023 4.885 1.00 0.00 C ATOM 0 H ILE A 38 4.104 -6.924 3.720 1.00 0.00 H new ATOM 0 HA ILE A 38 6.034 -7.576 5.642 1.00 0.00 H new ATOM 0 HB ILE A 38 3.693 -5.636 5.855 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.137 -5.350 3.820 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.102 -3.968 4.897 1.00 0.00 H new ATOM 0 HG21 ILE A 38 5.143 -4.440 7.450 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.769 -6.088 8.010 1.00 0.00 H new ATOM 0 HG23 ILE A 38 6.362 -5.728 7.302 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.373 -4.397 4.096 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.275 -4.643 5.856 1.00 0.00 H new ATOM 0 HD13 ILE A 38 7.310 -6.047 4.762 1.00 0.00 H new ATOM 605 N ASP A 39 2.897 -8.023 6.642 1.00 0.00 N ATOM 606 CA ASP A 39 2.060 -8.752 7.588 1.00 0.00 C ATOM 607 C ASP A 39 0.795 -9.268 6.910 1.00 0.00 C ATOM 608 O ASP A 39 0.532 -8.957 5.748 1.00 0.00 O ATOM 609 CB ASP A 39 1.690 -7.856 8.771 1.00 0.00 C ATOM 610 CG ASP A 39 1.174 -8.646 9.957 1.00 0.00 C ATOM 611 OD1 ASP A 39 1.959 -9.426 10.536 1.00 0.00 O ATOM 612 OD2 ASP A 39 -0.014 -8.485 10.306 1.00 0.00 O ATOM 0 H ASP A 39 2.383 -7.408 6.012 1.00 0.00 H new ATOM 0 HA ASP A 39 2.629 -9.607 7.954 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.565 -7.280 9.074 1.00 0.00 H new ATOM 0 HB3 ASP A 39 0.930 -7.140 8.457 1.00 0.00 H new ATOM 617 N GLN A 40 0.017 -10.058 7.642 1.00 0.00 N ATOM 618 CA GLN A 40 -1.219 -10.618 7.109 1.00 0.00 C ATOM 619 C GLN A 40 -2.152 -9.514 6.622 1.00 0.00 C ATOM 620 O GLN A 40 -3.078 -9.766 5.853 1.00 0.00 O ATOM 621 CB GLN A 40 -1.922 -11.462 8.174 1.00 0.00 C ATOM 622 CG GLN A 40 -3.103 -12.256 7.640 1.00 0.00 C ATOM 623 CD GLN A 40 -4.100 -12.620 8.723 1.00 0.00 C ATOM 624 OE1 GLN A 40 -3.938 -12.241 9.883 1.00 0.00 O ATOM 625 NE2 GLN A 40 -5.138 -13.357 8.348 1.00 0.00 N ATOM 0 H GLN A 40 0.220 -10.325 8.605 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.964 -11.253 6.261 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -1.201 -12.151 8.614 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -2.267 -10.808 8.975 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -3.607 -11.675 6.868 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -2.739 -13.167 7.166 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -5.232 -13.648 7.375 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -5.842 -13.632 9.033 1.00 0.00 H new ATOM 634 N ASN A 41 -1.900 -8.291 7.076 1.00 0.00 N ATOM 635 CA ASN A 41 -2.718 -7.148 6.687 1.00 0.00 C ATOM 636 C ASN A 41 -1.845 -5.995 6.201 1.00 0.00 C ATOM 637 O ASN A 41 -2.251 -4.833 6.248 1.00 0.00 O ATOM 638 CB ASN A 41 -3.582 -6.688 7.863 1.00 0.00 C ATOM 639 CG ASN A 41 -4.919 -7.401 7.911 1.00 0.00 C ATOM 640 OD1 ASN A 41 -5.724 -7.298 6.985 1.00 0.00 O ATOM 641 ND2 ASN A 41 -5.163 -8.129 8.995 1.00 0.00 N ATOM 0 H ASN A 41 -1.136 -8.066 7.713 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.367 -7.459 5.869 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -3.046 -6.864 8.795 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.749 -5.613 7.789 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.046 -8.631 9.084 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -4.467 -8.186 9.738 1.00 0.00 H new ATOM 648 N TRP A 42 -0.646 -6.324 5.734 1.00 0.00 N ATOM 649 CA TRP A 42 0.284 -5.315 5.239 1.00 0.00 C ATOM 650 C TRP A 42 1.069 -5.840 4.042 1.00 0.00 C ATOM 651 O TRP A 42 1.239 -7.048 3.881 1.00 0.00 O ATOM 652 CB TRP A 42 1.247 -4.891 6.349 1.00 0.00 C ATOM 653 CG TRP A 42 0.618 -3.992 7.370 1.00 0.00 C ATOM 654 CD1 TRP A 42 0.043 -4.368 8.550 1.00 0.00 C ATOM 655 CD2 TRP A 42 0.499 -2.567 7.300 1.00 0.00 C ATOM 656 NE1 TRP A 42 -0.427 -3.263 9.218 1.00 0.00 N ATOM 657 CE2 TRP A 42 -0.159 -2.145 8.472 1.00 0.00 C ATOM 658 CE3 TRP A 42 0.885 -1.606 6.362 1.00 0.00 C ATOM 659 CZ2 TRP A 42 -0.437 -0.806 8.728 1.00 0.00 C ATOM 660 CZ3 TRP A 42 0.607 -0.276 6.617 1.00 0.00 C ATOM 661 CH2 TRP A 42 -0.048 0.114 7.792 1.00 0.00 C ATOM 0 H TRP A 42 -0.295 -7.281 5.688 1.00 0.00 H new ATOM 0 HA TRP A 42 -0.295 -4.449 4.919 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.631 -5.781 6.847 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.101 -4.381 5.904 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.031 -5.385 8.906 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -0.899 -3.273 10.122 1.00 0.00 H new ATOM 0 HE3 TRP A 42 1.392 -1.897 5.454 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -0.942 -0.503 9.633 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.900 0.475 5.898 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -0.250 1.161 7.963 1.00 0.00 H new ATOM 672 N TYR A 43 1.543 -4.924 3.204 1.00 0.00 N ATOM 673 CA TYR A 43 2.308 -5.296 2.020 1.00 0.00 C ATOM 674 C TYR A 43 3.464 -4.326 1.791 1.00 0.00 C ATOM 675 O TYR A 43 3.654 -3.380 2.555 1.00 0.00 O ATOM 676 CB TYR A 43 1.400 -5.324 0.789 1.00 0.00 C ATOM 677 CG TYR A 43 0.526 -6.555 0.710 1.00 0.00 C ATOM 678 CD1 TYR A 43 1.084 -7.825 0.644 1.00 0.00 C ATOM 679 CD2 TYR A 43 -0.860 -6.447 0.702 1.00 0.00 C ATOM 680 CE1 TYR A 43 0.289 -8.952 0.571 1.00 0.00 C ATOM 681 CE2 TYR A 43 -1.663 -7.569 0.631 1.00 0.00 C ATOM 682 CZ TYR A 43 -1.084 -8.819 0.564 1.00 0.00 C ATOM 683 OH TYR A 43 -1.880 -9.939 0.493 1.00 0.00 O ATOM 0 H TYR A 43 1.411 -3.920 3.323 1.00 0.00 H new ATOM 0 HA TYR A 43 2.720 -6.292 2.183 1.00 0.00 H new ATOM 0 HB2 TYR A 43 0.765 -4.438 0.796 1.00 0.00 H new ATOM 0 HB3 TYR A 43 2.016 -5.268 -0.108 1.00 0.00 H new ATOM 0 HD1 TYR A 43 2.159 -7.933 0.650 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.317 -5.470 0.752 1.00 0.00 H new ATOM 0 HE1 TYR A 43 0.740 -9.932 0.520 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -2.738 -7.468 0.628 1.00 0.00 H new ATOM 0 HH TYR A 43 -2.823 -9.671 0.499 1.00 0.00 H new ATOM 693 N GLU A 44 4.231 -4.569 0.733 1.00 0.00 N ATOM 694 CA GLU A 44 5.368 -3.718 0.403 1.00 0.00 C ATOM 695 C GLU A 44 5.674 -3.773 -1.090 1.00 0.00 C ATOM 696 O GLU A 44 5.982 -4.834 -1.633 1.00 0.00 O ATOM 697 CB GLU A 44 6.601 -4.142 1.204 1.00 0.00 C ATOM 698 CG GLU A 44 7.865 -3.394 0.818 1.00 0.00 C ATOM 699 CD GLU A 44 8.839 -3.258 1.972 1.00 0.00 C ATOM 700 OE1 GLU A 44 9.158 -4.289 2.602 1.00 0.00 O ATOM 701 OE2 GLU A 44 9.282 -2.123 2.246 1.00 0.00 O ATOM 0 H GLU A 44 4.086 -5.348 0.090 1.00 0.00 H new ATOM 0 HA GLU A 44 5.109 -2.692 0.665 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.406 -3.985 2.265 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.765 -5.211 1.064 1.00 0.00 H new ATOM 0 HG2 GLU A 44 8.354 -3.915 -0.005 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.598 -2.402 0.454 1.00 0.00 H new ATOM 708 N GLY A 45 5.587 -2.622 -1.750 1.00 0.00 N ATOM 709 CA GLY A 45 5.857 -2.561 -3.175 1.00 0.00 C ATOM 710 C GLY A 45 6.519 -1.261 -3.584 1.00 0.00 C ATOM 711 O GLY A 45 7.297 -0.687 -2.823 1.00 0.00 O ATOM 0 H GLY A 45 5.334 -1.731 -1.323 1.00 0.00 H new ATOM 0 HA2 GLY A 45 6.499 -3.396 -3.456 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.923 -2.678 -3.724 1.00 0.00 H new ATOM 715 N GLU A 46 6.212 -0.797 -4.792 1.00 0.00 N ATOM 716 CA GLU A 46 6.787 0.443 -5.301 1.00 0.00 C ATOM 717 C GLU A 46 5.739 1.260 -6.052 1.00 0.00 C ATOM 718 O GLU A 46 4.903 0.709 -6.769 1.00 0.00 O ATOM 719 CB GLU A 46 7.971 0.142 -6.223 1.00 0.00 C ATOM 720 CG GLU A 46 8.499 1.365 -6.954 1.00 0.00 C ATOM 721 CD GLU A 46 9.727 1.059 -7.789 1.00 0.00 C ATOM 722 OE1 GLU A 46 10.787 0.763 -7.199 1.00 0.00 O ATOM 723 OE2 GLU A 46 9.628 1.116 -9.033 1.00 0.00 O ATOM 0 H GLU A 46 5.570 -1.260 -5.435 1.00 0.00 H new ATOM 0 HA GLU A 46 7.138 1.027 -4.450 1.00 0.00 H new ATOM 0 HB2 GLU A 46 8.777 -0.295 -5.634 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.669 -0.607 -6.956 1.00 0.00 H new ATOM 0 HG2 GLU A 46 7.716 1.765 -7.598 1.00 0.00 H new ATOM 0 HG3 GLU A 46 8.742 2.141 -6.228 1.00 0.00 H new ATOM 730 N HIS A 47 5.790 2.577 -5.880 1.00 0.00 N ATOM 731 CA HIS A 47 4.845 3.471 -6.541 1.00 0.00 C ATOM 732 C HIS A 47 5.492 4.821 -6.838 1.00 0.00 C ATOM 733 O HIS A 47 6.137 5.416 -5.973 1.00 0.00 O ATOM 734 CB HIS A 47 3.603 3.668 -5.672 1.00 0.00 C ATOM 735 CG HIS A 47 2.450 4.282 -6.405 1.00 0.00 C ATOM 736 ND1 HIS A 47 2.010 5.568 -6.173 1.00 0.00 N ATOM 737 CD2 HIS A 47 1.647 3.779 -7.371 1.00 0.00 C ATOM 738 CE1 HIS A 47 0.985 5.829 -6.963 1.00 0.00 C ATOM 739 NE2 HIS A 47 0.744 4.760 -7.701 1.00 0.00 N ATOM 0 H HIS A 47 6.475 3.049 -5.289 1.00 0.00 H new ATOM 0 HA HIS A 47 4.549 3.013 -7.485 1.00 0.00 H new ATOM 0 HB2 HIS A 47 3.295 2.703 -5.269 1.00 0.00 H new ATOM 0 HB3 HIS A 47 3.861 4.300 -4.822 1.00 0.00 H new ATOM 0 HD2 HIS A 47 1.705 2.791 -7.802 1.00 0.00 H new ATOM 0 HE1 HIS A 47 0.437 6.759 -7.000 1.00 0.00 H new ATOM 0 HE2 HIS A 47 0.007 4.677 -8.402 1.00 0.00 H new ATOM 748 N HIS A 48 5.315 5.299 -8.065 1.00 0.00 N ATOM 749 CA HIS A 48 5.882 6.579 -8.476 1.00 0.00 C ATOM 750 C HIS A 48 7.313 6.728 -7.969 1.00 0.00 C ATOM 751 O HIS A 48 7.676 7.754 -7.396 1.00 0.00 O ATOM 752 CB HIS A 48 5.022 7.732 -7.956 1.00 0.00 C ATOM 753 CG HIS A 48 5.365 9.057 -8.564 1.00 0.00 C ATOM 754 ND1 HIS A 48 5.533 10.205 -7.819 1.00 0.00 N ATOM 755 CD2 HIS A 48 5.574 9.412 -9.853 1.00 0.00 C ATOM 756 CE1 HIS A 48 5.829 11.210 -8.625 1.00 0.00 C ATOM 757 NE2 HIS A 48 5.860 10.755 -9.864 1.00 0.00 N ATOM 0 H HIS A 48 4.784 4.820 -8.792 1.00 0.00 H new ATOM 0 HA HIS A 48 5.897 6.608 -9.566 1.00 0.00 H new ATOM 0 HB2 HIS A 48 3.973 7.511 -8.155 1.00 0.00 H new ATOM 0 HB3 HIS A 48 5.134 7.798 -6.874 1.00 0.00 H new ATOM 0 HD2 HIS A 48 5.525 8.760 -10.713 1.00 0.00 H new ATOM 0 HE1 HIS A 48 6.014 12.230 -8.322 1.00 0.00 H new ATOM 0 HE2 HIS A 48 6.063 11.311 -10.695 1.00 0.00 H new ATOM 766 N GLY A 49 8.122 5.695 -8.185 1.00 0.00 N ATOM 767 CA GLY A 49 9.504 5.730 -7.743 1.00 0.00 C ATOM 768 C GLY A 49 9.628 5.838 -6.236 1.00 0.00 C ATOM 769 O GLY A 49 10.547 6.480 -5.726 1.00 0.00 O ATOM 0 H GLY A 49 7.845 4.835 -8.658 1.00 0.00 H new ATOM 0 HA2 GLY A 49 10.014 4.828 -8.083 1.00 0.00 H new ATOM 0 HA3 GLY A 49 10.010 6.576 -8.208 1.00 0.00 H new ATOM 773 N ARG A 50 8.701 5.210 -5.521 1.00 0.00 N ATOM 774 CA ARG A 50 8.708 5.241 -4.063 1.00 0.00 C ATOM 775 C ARG A 50 8.398 3.862 -3.488 1.00 0.00 C ATOM 776 O ARG A 50 7.326 3.306 -3.726 1.00 0.00 O ATOM 777 CB ARG A 50 7.691 6.261 -3.548 1.00 0.00 C ATOM 778 CG ARG A 50 7.976 6.745 -2.135 1.00 0.00 C ATOM 779 CD ARG A 50 7.327 8.094 -1.867 1.00 0.00 C ATOM 780 NE ARG A 50 7.415 8.474 -0.460 1.00 0.00 N ATOM 781 CZ ARG A 50 7.082 9.675 -0.001 1.00 0.00 C ATOM 782 NH1 ARG A 50 6.641 10.608 -0.833 1.00 0.00 N ATOM 783 NH2 ARG A 50 7.190 9.945 1.294 1.00 0.00 N ATOM 0 H ARG A 50 7.935 4.673 -5.928 1.00 0.00 H new ATOM 0 HA ARG A 50 9.705 5.536 -3.736 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.676 7.118 -4.221 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.696 5.816 -3.577 1.00 0.00 H new ATOM 0 HG2 ARG A 50 7.606 6.013 -1.417 1.00 0.00 H new ATOM 0 HG3 ARG A 50 9.053 6.822 -1.986 1.00 0.00 H new ATOM 0 HD2 ARG A 50 7.809 8.856 -2.479 1.00 0.00 H new ATOM 0 HD3 ARG A 50 6.280 8.059 -2.168 1.00 0.00 H new ATOM 0 HE ARG A 50 7.751 7.779 0.207 1.00 0.00 H new ATOM 0 HH11 ARG A 50 6.557 10.405 -1.829 1.00 0.00 H new ATOM 0 HH12 ARG A 50 6.386 11.529 -0.477 1.00 0.00 H new ATOM 0 HH21 ARG A 50 7.529 9.230 1.938 1.00 0.00 H new ATOM 0 HH22 ARG A 50 6.934 10.868 1.646 1.00 0.00 H new ATOM 797 N VAL A 51 9.344 3.315 -2.732 1.00 0.00 N ATOM 798 CA VAL A 51 9.172 2.002 -2.123 1.00 0.00 C ATOM 799 C VAL A 51 8.782 2.124 -0.654 1.00 0.00 C ATOM 800 O VAL A 51 9.398 2.874 0.103 1.00 0.00 O ATOM 801 CB VAL A 51 10.457 1.159 -2.233 1.00 0.00 C ATOM 802 CG1 VAL A 51 10.253 -0.210 -1.604 1.00 0.00 C ATOM 803 CG2 VAL A 51 10.885 1.029 -3.687 1.00 0.00 C ATOM 0 H VAL A 51 10.238 3.761 -2.527 1.00 0.00 H new ATOM 0 HA VAL A 51 8.371 1.503 -2.669 1.00 0.00 H new ATOM 0 HB VAL A 51 11.252 1.667 -1.688 1.00 0.00 H new ATOM 0 HG11 VAL A 51 11.171 -0.791 -1.691 1.00 0.00 H new ATOM 0 HG12 VAL A 51 9.997 -0.092 -0.551 1.00 0.00 H new ATOM 0 HG13 VAL A 51 9.444 -0.730 -2.118 1.00 0.00 H new ATOM 0 HG21 VAL A 51 11.794 0.431 -3.747 1.00 0.00 H new ATOM 0 HG22 VAL A 51 10.093 0.544 -4.257 1.00 0.00 H new ATOM 0 HG23 VAL A 51 11.075 2.020 -4.100 1.00 0.00 H new ATOM 813 N GLY A 52 7.754 1.381 -0.256 1.00 0.00 N ATOM 814 CA GLY A 52 7.299 1.420 1.121 1.00 0.00 C ATOM 815 C GLY A 52 6.257 0.359 1.418 1.00 0.00 C ATOM 816 O GLY A 52 5.992 -0.509 0.586 1.00 0.00 O ATOM 0 H GLY A 52 7.228 0.752 -0.863 1.00 0.00 H new ATOM 0 HA2 GLY A 52 8.152 1.284 1.786 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.882 2.404 1.335 1.00 0.00 H new ATOM 820 N ILE A 53 5.667 0.428 2.606 1.00 0.00 N ATOM 821 CA ILE A 53 4.650 -0.534 3.011 1.00 0.00 C ATOM 822 C ILE A 53 3.271 0.115 3.069 1.00 0.00 C ATOM 823 O ILE A 53 3.152 1.339 3.127 1.00 0.00 O ATOM 824 CB ILE A 53 4.973 -1.152 4.384 1.00 0.00 C ATOM 825 CG1 ILE A 53 4.857 -0.094 5.483 1.00 0.00 C ATOM 826 CG2 ILE A 53 6.366 -1.763 4.375 1.00 0.00 C ATOM 827 CD1 ILE A 53 4.558 -0.671 6.849 1.00 0.00 C ATOM 0 H ILE A 53 5.876 1.140 3.305 1.00 0.00 H new ATOM 0 HA ILE A 53 4.646 -1.323 2.259 1.00 0.00 H new ATOM 0 HB ILE A 53 4.252 -1.943 4.589 1.00 0.00 H new ATOM 0 HG12 ILE A 53 5.788 0.471 5.532 1.00 0.00 H new ATOM 0 HG13 ILE A 53 4.070 0.611 5.215 1.00 0.00 H new ATOM 0 HG21 ILE A 53 6.580 -2.196 5.352 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.417 -2.542 3.614 1.00 0.00 H new ATOM 0 HG23 ILE A 53 7.101 -0.990 4.152 1.00 0.00 H new ATOM 0 HD11 ILE A 53 4.490 0.136 7.578 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.612 -1.212 6.817 1.00 0.00 H new ATOM 0 HD13 ILE A 53 5.357 -1.354 7.138 1.00 0.00 H new ATOM 839 N PHE A 54 2.232 -0.713 3.056 1.00 0.00 N ATOM 840 CA PHE A 54 0.861 -0.220 3.108 1.00 0.00 C ATOM 841 C PHE A 54 -0.103 -1.336 3.500 1.00 0.00 C ATOM 842 O PHE A 54 0.141 -2.517 3.254 1.00 0.00 O ATOM 843 CB PHE A 54 0.456 0.368 1.755 1.00 0.00 C ATOM 844 CG PHE A 54 0.855 -0.487 0.586 1.00 0.00 C ATOM 845 CD1 PHE A 54 0.056 -1.542 0.177 1.00 0.00 C ATOM 846 CD2 PHE A 54 2.031 -0.236 -0.103 1.00 0.00 C ATOM 847 CE1 PHE A 54 0.421 -2.330 -0.898 1.00 0.00 C ATOM 848 CE2 PHE A 54 2.401 -1.020 -1.179 1.00 0.00 C ATOM 849 CZ PHE A 54 1.595 -2.070 -1.576 1.00 0.00 C ATOM 0 H PHE A 54 2.313 -1.729 3.010 1.00 0.00 H new ATOM 0 HA PHE A 54 0.811 0.562 3.865 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -0.625 0.511 1.739 1.00 0.00 H new ATOM 0 HB3 PHE A 54 0.909 1.353 1.646 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -0.863 -1.751 0.704 1.00 0.00 H new ATOM 0 HD2 PHE A 54 2.666 0.582 0.205 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.212 -3.149 -1.207 1.00 0.00 H new ATOM 0 HE2 PHE A 54 3.319 -0.812 -1.709 1.00 0.00 H new ATOM 0 HZ PHE A 54 1.883 -2.686 -2.415 1.00 0.00 H new ATOM 859 N PRO A 55 -1.227 -0.953 4.126 1.00 0.00 N ATOM 860 CA PRO A 55 -2.251 -1.905 4.566 1.00 0.00 C ATOM 861 C PRO A 55 -3.000 -2.533 3.395 1.00 0.00 C ATOM 862 O PRO A 55 -3.270 -1.871 2.393 1.00 0.00 O ATOM 863 CB PRO A 55 -3.197 -1.044 5.407 1.00 0.00 C ATOM 864 CG PRO A 55 -3.021 0.338 4.880 1.00 0.00 C ATOM 865 CD PRO A 55 -1.583 0.438 4.452 1.00 0.00 C ATOM 0 HA PRO A 55 -1.820 -2.745 5.110 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -4.230 -1.377 5.307 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -2.946 -1.099 6.466 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -3.692 0.524 4.041 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -3.253 1.080 5.644 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -1.465 1.096 3.591 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.954 0.838 5.247 1.00 0.00 H new ATOM 873 N ARG A 56 -3.333 -3.812 3.530 1.00 0.00 N ATOM 874 CA ARG A 56 -4.051 -4.529 2.482 1.00 0.00 C ATOM 875 C ARG A 56 -5.486 -4.025 2.364 1.00 0.00 C ATOM 876 O ARG A 56 -5.994 -3.815 1.262 1.00 0.00 O ATOM 877 CB ARG A 56 -4.049 -6.031 2.770 1.00 0.00 C ATOM 878 CG ARG A 56 -5.014 -6.819 1.900 1.00 0.00 C ATOM 879 CD ARG A 56 -5.153 -8.255 2.380 1.00 0.00 C ATOM 880 NE ARG A 56 -5.880 -9.085 1.424 1.00 0.00 N ATOM 881 CZ ARG A 56 -6.400 -10.270 1.724 1.00 0.00 C ATOM 882 NH1 ARG A 56 -6.274 -10.761 2.949 1.00 0.00 N ATOM 883 NH2 ARG A 56 -7.049 -10.965 0.799 1.00 0.00 N ATOM 0 H ARG A 56 -3.118 -4.373 4.354 1.00 0.00 H new ATOM 0 HA ARG A 56 -3.541 -4.346 1.536 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -3.041 -6.419 2.623 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -4.303 -6.192 3.818 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -5.991 -6.335 1.909 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -4.664 -6.812 0.868 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -4.163 -8.678 2.548 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -5.672 -8.268 3.339 1.00 0.00 H new ATOM 0 HE ARG A 56 -5.995 -8.736 0.473 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -5.777 -10.229 3.663 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -6.674 -11.671 3.177 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -7.149 -10.590 -0.144 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -7.448 -11.875 1.031 1.00 0.00 H new ATOM 897 N THR A 57 -6.137 -3.833 3.508 1.00 0.00 N ATOM 898 CA THR A 57 -7.513 -3.355 3.533 1.00 0.00 C ATOM 899 C THR A 57 -7.697 -2.156 2.609 1.00 0.00 C ATOM 900 O THR A 57 -8.802 -1.885 2.139 1.00 0.00 O ATOM 901 CB THR A 57 -7.946 -2.961 4.958 1.00 0.00 C ATOM 902 OG1 THR A 57 -9.159 -2.203 4.910 1.00 0.00 O ATOM 903 CG2 THR A 57 -6.860 -2.148 5.647 1.00 0.00 C ATOM 0 H THR A 57 -5.732 -4.002 4.429 1.00 0.00 H new ATOM 0 HA THR A 57 -8.138 -4.177 3.185 1.00 0.00 H new ATOM 0 HB THR A 57 -8.112 -3.874 5.529 1.00 0.00 H new ATOM 0 HG1 THR A 57 -9.428 -1.958 5.820 1.00 0.00 H new ATOM 0 HG21 THR A 57 -7.188 -1.881 6.652 1.00 0.00 H new ATOM 0 HG22 THR A 57 -5.946 -2.739 5.708 1.00 0.00 H new ATOM 0 HG23 THR A 57 -6.667 -1.240 5.075 1.00 0.00 H new ATOM 911 N TYR A 58 -6.607 -1.442 2.352 1.00 0.00 N ATOM 912 CA TYR A 58 -6.648 -0.270 1.485 1.00 0.00 C ATOM 913 C TYR A 58 -6.572 -0.676 0.016 1.00 0.00 C ATOM 914 O TYR A 58 -7.187 -0.047 -0.846 1.00 0.00 O ATOM 915 CB TYR A 58 -5.498 0.681 1.822 1.00 0.00 C ATOM 916 CG TYR A 58 -5.851 1.708 2.874 1.00 0.00 C ATOM 917 CD1 TYR A 58 -5.867 1.373 4.222 1.00 0.00 C ATOM 918 CD2 TYR A 58 -6.169 3.013 2.519 1.00 0.00 C ATOM 919 CE1 TYR A 58 -6.190 2.309 5.187 1.00 0.00 C ATOM 920 CE2 TYR A 58 -6.491 3.955 3.477 1.00 0.00 C ATOM 921 CZ TYR A 58 -6.500 3.598 4.809 1.00 0.00 C ATOM 922 OH TYR A 58 -6.822 4.534 5.766 1.00 0.00 O ATOM 0 H TYR A 58 -5.684 -1.654 2.731 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.595 0.242 1.654 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -4.644 0.098 2.168 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -5.185 1.196 0.914 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -5.623 0.364 4.521 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -6.164 3.296 1.477 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -6.199 2.032 6.231 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -6.734 4.966 3.184 1.00 0.00 H new ATOM 0 HH TYR A 58 -7.013 5.392 5.333 1.00 0.00 H new ATOM 932 N ILE A 59 -5.815 -1.733 -0.260 1.00 0.00 N ATOM 933 CA ILE A 59 -5.660 -2.225 -1.624 1.00 0.00 C ATOM 934 C ILE A 59 -6.360 -3.567 -1.806 1.00 0.00 C ATOM 935 O ILE A 59 -7.027 -4.059 -0.897 1.00 0.00 O ATOM 936 CB ILE A 59 -4.175 -2.376 -2.002 1.00 0.00 C ATOM 937 CG1 ILE A 59 -3.542 -3.529 -1.220 1.00 0.00 C ATOM 938 CG2 ILE A 59 -3.427 -1.078 -1.740 1.00 0.00 C ATOM 939 CD1 ILE A 59 -3.720 -4.878 -1.883 1.00 0.00 C ATOM 0 H ILE A 59 -5.300 -2.265 0.442 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.120 -1.487 -2.281 1.00 0.00 H new ATOM 0 HB ILE A 59 -4.107 -2.603 -3.066 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -2.477 -3.332 -1.096 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -3.978 -3.563 -0.222 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -2.379 -1.201 -2.012 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -3.866 -0.278 -2.337 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -3.500 -0.823 -0.683 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.247 -5.648 -1.274 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -4.783 -5.097 -1.983 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -3.259 -4.862 -2.870 1.00 0.00 H new ATOM 951 N GLU A 60 -6.200 -4.156 -2.988 1.00 0.00 N ATOM 952 CA GLU A 60 -6.815 -5.443 -3.289 1.00 0.00 C ATOM 953 C GLU A 60 -5.963 -6.237 -4.274 1.00 0.00 C ATOM 954 O GLU A 60 -5.330 -5.667 -5.164 1.00 0.00 O ATOM 955 CB GLU A 60 -8.220 -5.240 -3.861 1.00 0.00 C ATOM 956 CG GLU A 60 -8.228 -4.829 -5.323 1.00 0.00 C ATOM 957 CD GLU A 60 -8.271 -6.017 -6.264 1.00 0.00 C ATOM 958 OE1 GLU A 60 -7.191 -6.556 -6.587 1.00 0.00 O ATOM 959 OE2 GLU A 60 -9.382 -6.409 -6.676 1.00 0.00 O ATOM 0 H GLU A 60 -5.650 -3.762 -3.751 1.00 0.00 H new ATOM 0 HA GLU A 60 -6.886 -6.009 -2.360 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -8.786 -6.165 -3.749 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -8.735 -4.479 -3.275 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -9.090 -4.190 -5.512 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -7.339 -4.235 -5.534 1.00 0.00 H new ATOM 966 N LEU A 61 -5.950 -7.555 -4.108 1.00 0.00 N ATOM 967 CA LEU A 61 -5.175 -8.428 -4.982 1.00 0.00 C ATOM 968 C LEU A 61 -5.974 -8.800 -6.228 1.00 0.00 C ATOM 969 O LEU A 61 -7.008 -9.463 -6.140 1.00 0.00 O ATOM 970 CB LEU A 61 -4.760 -9.695 -4.232 1.00 0.00 C ATOM 971 CG LEU A 61 -3.513 -9.578 -3.356 1.00 0.00 C ATOM 972 CD1 LEU A 61 -3.410 -10.765 -2.411 1.00 0.00 C ATOM 973 CD2 LEU A 61 -2.263 -9.471 -4.218 1.00 0.00 C ATOM 0 H LEU A 61 -6.467 -8.042 -3.376 1.00 0.00 H new ATOM 0 HA LEU A 61 -4.281 -7.888 -5.294 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -5.593 -10.010 -3.603 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -4.594 -10.487 -4.962 1.00 0.00 H new ATOM 0 HG LEU A 61 -3.597 -8.670 -2.758 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -2.516 -10.664 -1.796 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -4.291 -10.797 -1.769 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -3.350 -11.687 -2.990 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -1.385 -9.388 -3.577 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -2.174 -10.360 -4.842 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -2.333 -8.588 -4.853 1.00 0.00 H new ATOM 985 N LEU A 62 -5.486 -8.371 -7.387 1.00 0.00 N ATOM 986 CA LEU A 62 -6.152 -8.661 -8.652 1.00 0.00 C ATOM 987 C LEU A 62 -6.045 -10.142 -8.997 1.00 0.00 C ATOM 988 O LEU A 62 -5.202 -10.857 -8.455 1.00 0.00 O ATOM 989 CB LEU A 62 -5.545 -7.818 -9.775 1.00 0.00 C ATOM 990 CG LEU A 62 -5.607 -6.302 -9.586 1.00 0.00 C ATOM 991 CD1 LEU A 62 -4.673 -5.604 -10.562 1.00 0.00 C ATOM 992 CD2 LEU A 62 -7.034 -5.801 -9.758 1.00 0.00 C ATOM 0 H LEU A 62 -4.632 -7.821 -7.477 1.00 0.00 H new ATOM 0 HA LEU A 62 -7.207 -8.408 -8.546 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.501 -8.107 -9.895 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -6.054 -8.069 -10.706 1.00 0.00 H new ATOM 0 HG LEU A 62 -5.281 -6.067 -8.573 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.731 -4.526 -10.413 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.650 -5.940 -10.391 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -4.968 -5.845 -11.583 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -7.059 -4.720 -9.620 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -7.388 -6.047 -10.759 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -7.678 -6.276 -9.018 1.00 0.00 H new