USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 326 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 8 HIS : no HD1:sc= 0.264 K(o=0.26,f=-1.7!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -131:sc= 0.494 (180deg=-0.579) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 CYS SG : rot -150:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.14 X(o=-0.14,f=-0.0059) USER MOD Single : A 35 HIS : no HD1:sc= -0.191 X(o=-0.19,f=-0.079) USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 97 N LEU A 7 2.923 -2.160 -4.865 1.00 0.00 N ATOM 98 CA LEU A 7 2.945 -2.309 -3.414 1.00 0.00 C ATOM 99 C LEU A 7 3.263 -3.748 -3.019 1.00 0.00 C ATOM 100 O LEU A 7 4.146 -3.996 -2.197 1.00 0.00 O ATOM 101 CB LEU A 7 1.600 -1.890 -2.818 1.00 0.00 C ATOM 102 CG LEU A 7 1.285 -0.394 -2.857 1.00 0.00 C ATOM 103 CD1 LEU A 7 -0.175 -0.147 -2.513 1.00 0.00 C ATOM 104 CD2 LEU A 7 2.195 0.367 -1.904 1.00 0.00 C ATOM 0 HA LEU A 7 3.728 -1.662 -3.019 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.809 -2.421 -3.348 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.566 -2.221 -1.780 1.00 0.00 H new ATOM 0 HG LEU A 7 1.465 -0.030 -3.869 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.381 0.923 -2.546 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.811 -0.661 -3.234 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.382 -0.526 -1.512 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.957 1.430 -1.945 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.046 0.000 -0.888 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.234 0.217 -2.195 1.00 0.00 H new ATOM 116 N HIS A 8 2.539 -4.693 -3.611 1.00 0.00 N ATOM 117 CA HIS A 8 2.746 -6.107 -3.323 1.00 0.00 C ATOM 118 C HIS A 8 4.222 -6.400 -3.069 1.00 0.00 C ATOM 119 O HIS A 8 4.598 -6.863 -1.992 1.00 0.00 O ATOM 120 CB HIS A 8 2.236 -6.965 -4.481 1.00 0.00 C ATOM 121 CG HIS A 8 0.862 -6.591 -4.944 1.00 0.00 C ATOM 122 ND1 HIS A 8 0.621 -5.561 -5.829 1.00 0.00 N ATOM 123 CD2 HIS A 8 -0.348 -7.116 -4.641 1.00 0.00 C ATOM 124 CE1 HIS A 8 -0.679 -5.468 -6.049 1.00 0.00 C ATOM 125 NE2 HIS A 8 -1.289 -6.401 -5.340 1.00 0.00 N ATOM 0 H HIS A 8 1.804 -4.505 -4.293 1.00 0.00 H new ATOM 0 HA HIS A 8 2.184 -6.355 -2.422 1.00 0.00 H new ATOM 0 HB2 HIS A 8 2.928 -6.879 -5.318 1.00 0.00 H new ATOM 0 HB3 HIS A 8 2.235 -8.011 -4.174 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -0.538 -7.943 -3.974 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -1.161 -4.751 -6.698 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -2.296 -6.564 -5.316 1.00 0.00 H new ATOM 133 N LYS A 9 5.054 -6.127 -4.068 1.00 0.00 N ATOM 134 CA LYS A 9 6.489 -6.360 -3.954 1.00 0.00 C ATOM 135 C LYS A 9 6.986 -6.020 -2.552 1.00 0.00 C ATOM 136 O LYS A 9 7.611 -6.846 -1.886 1.00 0.00 O ATOM 137 CB LYS A 9 7.246 -5.527 -4.991 1.00 0.00 C ATOM 138 CG LYS A 9 7.319 -6.180 -6.360 1.00 0.00 C ATOM 139 CD LYS A 9 8.205 -7.414 -6.343 1.00 0.00 C ATOM 140 CE LYS A 9 8.470 -7.929 -7.749 1.00 0.00 C ATOM 141 NZ LYS A 9 8.915 -9.350 -7.745 1.00 0.00 N ATOM 0 H LYS A 9 4.759 -5.744 -4.966 1.00 0.00 H new ATOM 0 HA LYS A 9 6.676 -7.418 -4.140 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.762 -4.555 -5.087 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.258 -5.345 -4.630 1.00 0.00 H new ATOM 0 HG2 LYS A 9 6.316 -6.456 -6.687 1.00 0.00 H new ATOM 0 HG3 LYS A 9 7.705 -5.464 -7.085 1.00 0.00 H new ATOM 0 HD2 LYS A 9 9.151 -7.177 -5.857 1.00 0.00 H new ATOM 0 HD3 LYS A 9 7.730 -8.196 -5.751 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.564 -7.834 -8.347 1.00 0.00 H new ATOM 0 HE3 LYS A 9 9.232 -7.311 -8.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.085 -9.663 -8.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.794 -9.437 -7.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.177 -9.944 -7.315 1.00 0.00 H new ATOM 155 N LEU A 10 6.704 -4.799 -2.110 1.00 0.00 N ATOM 156 CA LEU A 10 7.121 -4.350 -0.786 1.00 0.00 C ATOM 157 C LEU A 10 6.874 -5.433 0.259 1.00 0.00 C ATOM 158 O LEU A 10 5.811 -6.053 0.288 1.00 0.00 O ATOM 159 CB LEU A 10 6.372 -3.073 -0.400 1.00 0.00 C ATOM 160 CG LEU A 10 6.639 -1.848 -1.275 1.00 0.00 C ATOM 161 CD1 LEU A 10 5.729 -0.697 -0.875 1.00 0.00 C ATOM 162 CD2 LEU A 10 8.100 -1.433 -1.181 1.00 0.00 C ATOM 0 H LEU A 10 6.189 -4.103 -2.649 1.00 0.00 H new ATOM 0 HA LEU A 10 8.190 -4.141 -0.820 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.303 -3.283 -0.420 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.628 -2.822 0.629 1.00 0.00 H new ATOM 0 HG LEU A 10 6.423 -2.112 -2.310 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.934 0.166 -1.509 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.688 -0.997 -0.996 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.912 -0.434 0.167 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.271 -0.560 -1.810 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.343 -1.189 -0.147 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.734 -2.253 -1.518 1.00 0.00 H new ATOM 174 N LYS A 11 7.863 -5.655 1.119 1.00 0.00 N ATOM 175 CA LYS A 11 7.753 -6.661 2.169 1.00 0.00 C ATOM 176 C LYS A 11 6.735 -6.238 3.223 1.00 0.00 C ATOM 177 O LYS A 11 6.197 -5.131 3.172 1.00 0.00 O ATOM 178 CB LYS A 11 9.116 -6.893 2.825 1.00 0.00 C ATOM 179 CG LYS A 11 10.092 -7.656 1.947 1.00 0.00 C ATOM 180 CD LYS A 11 11.477 -7.710 2.569 1.00 0.00 C ATOM 181 CE LYS A 11 12.538 -8.064 1.538 1.00 0.00 C ATOM 182 NZ LYS A 11 13.853 -8.359 2.173 1.00 0.00 N ATOM 0 H LYS A 11 8.750 -5.151 1.109 1.00 0.00 H new ATOM 0 HA LYS A 11 7.413 -7.591 1.713 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.553 -5.929 3.086 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.973 -7.441 3.756 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.724 -8.670 1.788 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.150 -7.181 0.968 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.713 -6.746 3.019 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.488 -8.447 3.372 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.210 -8.930 0.962 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.651 -7.238 0.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 14.549 -8.596 1.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 14.178 -7.524 2.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 13.751 -9.163 2.825 1.00 0.00 H new ATOM 196 N LEU A 12 6.477 -7.124 4.178 1.00 0.00 N ATOM 197 CA LEU A 12 5.524 -6.842 5.246 1.00 0.00 C ATOM 198 C LEU A 12 5.945 -5.610 6.041 1.00 0.00 C ATOM 199 O LEU A 12 5.119 -4.760 6.371 1.00 0.00 O ATOM 200 CB LEU A 12 5.402 -8.048 6.180 1.00 0.00 C ATOM 201 CG LEU A 12 4.132 -8.114 7.029 1.00 0.00 C ATOM 202 CD1 LEU A 12 2.935 -8.491 6.170 1.00 0.00 C ATOM 203 CD2 LEU A 12 4.305 -9.105 8.170 1.00 0.00 C ATOM 0 H LEU A 12 6.914 -8.044 4.235 1.00 0.00 H new ATOM 0 HA LEU A 12 4.554 -6.644 4.790 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.461 -8.955 5.579 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.263 -8.053 6.849 1.00 0.00 H new ATOM 0 HG LEU A 12 3.951 -7.127 7.455 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.040 -8.533 6.791 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.799 -7.744 5.388 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.107 -9.466 5.715 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.392 -9.139 8.764 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.511 -10.095 7.764 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.137 -8.792 8.801 1.00 0.00 H new ATOM 215 N ALA A 13 7.236 -5.520 6.343 1.00 0.00 N ATOM 216 CA ALA A 13 7.769 -4.390 7.094 1.00 0.00 C ATOM 217 C ALA A 13 7.500 -3.075 6.371 1.00 0.00 C ATOM 218 O ALA A 13 7.120 -2.082 6.992 1.00 0.00 O ATOM 219 CB ALA A 13 9.261 -4.570 7.331 1.00 0.00 C ATOM 0 H ALA A 13 7.933 -6.217 6.079 1.00 0.00 H new ATOM 0 HA ALA A 13 7.262 -4.354 8.058 1.00 0.00 H new ATOM 0 HB1 ALA A 13 9.645 -3.719 7.893 1.00 0.00 H new ATOM 0 HB2 ALA A 13 9.432 -5.486 7.897 1.00 0.00 H new ATOM 0 HB3 ALA A 13 9.776 -4.635 6.373 1.00 0.00 H new ATOM 225 N GLU A 14 7.701 -3.075 5.057 1.00 0.00 N ATOM 226 CA GLU A 14 7.481 -1.880 4.251 1.00 0.00 C ATOM 227 C GLU A 14 6.008 -1.483 4.257 1.00 0.00 C ATOM 228 O GLU A 14 5.671 -0.307 4.399 1.00 0.00 O ATOM 229 CB GLU A 14 7.952 -2.113 2.814 1.00 0.00 C ATOM 230 CG GLU A 14 9.414 -1.766 2.589 1.00 0.00 C ATOM 231 CD GLU A 14 10.017 -2.513 1.415 1.00 0.00 C ATOM 232 OE1 GLU A 14 9.799 -3.739 1.318 1.00 0.00 O ATOM 233 OE2 GLU A 14 10.707 -1.873 0.595 1.00 0.00 O ATOM 0 H GLU A 14 8.016 -3.889 4.528 1.00 0.00 H new ATOM 0 HA GLU A 14 8.060 -1.067 4.688 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.791 -3.159 2.553 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.338 -1.518 2.138 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.507 -0.693 2.419 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.981 -1.996 3.491 1.00 0.00 H new ATOM 240 N LEU A 15 5.134 -2.471 4.101 1.00 0.00 N ATOM 241 CA LEU A 15 3.696 -2.227 4.088 1.00 0.00 C ATOM 242 C LEU A 15 3.237 -1.606 5.404 1.00 0.00 C ATOM 243 O LEU A 15 2.485 -0.631 5.414 1.00 0.00 O ATOM 244 CB LEU A 15 2.939 -3.531 3.835 1.00 0.00 C ATOM 245 CG LEU A 15 3.226 -4.226 2.503 1.00 0.00 C ATOM 246 CD1 LEU A 15 2.675 -5.644 2.511 1.00 0.00 C ATOM 247 CD2 LEU A 15 2.637 -3.430 1.348 1.00 0.00 C ATOM 0 H LEU A 15 5.396 -3.449 3.982 1.00 0.00 H new ATOM 0 HA LEU A 15 3.479 -1.526 3.282 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.172 -4.226 4.642 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.870 -3.324 3.891 1.00 0.00 H new ATOM 0 HG LEU A 15 4.306 -4.278 2.368 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.889 -6.123 1.555 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.144 -6.212 3.314 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.597 -5.615 2.669 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.851 -3.939 0.408 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.558 -3.345 1.477 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.079 -2.434 1.330 1.00 0.00 H new ATOM 259 N LYS A 16 3.697 -2.176 6.513 1.00 0.00 N ATOM 260 CA LYS A 16 3.337 -1.678 7.835 1.00 0.00 C ATOM 261 C LYS A 16 3.738 -0.215 7.993 1.00 0.00 C ATOM 262 O LYS A 16 2.965 0.598 8.498 1.00 0.00 O ATOM 263 CB LYS A 16 4.008 -2.522 8.921 1.00 0.00 C ATOM 264 CG LYS A 16 3.332 -3.862 9.154 1.00 0.00 C ATOM 265 CD LYS A 16 3.828 -4.522 10.430 1.00 0.00 C ATOM 266 CE LYS A 16 2.852 -5.578 10.926 1.00 0.00 C ATOM 267 NZ LYS A 16 1.836 -5.004 11.850 1.00 0.00 N ATOM 0 H LYS A 16 4.320 -2.984 6.522 1.00 0.00 H new ATOM 0 HA LYS A 16 2.255 -1.753 7.942 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.049 -2.693 8.646 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.013 -1.960 9.855 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.253 -3.721 9.212 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.522 -4.519 8.305 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.801 -4.980 10.250 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.970 -3.765 11.201 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.350 -6.037 10.074 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.401 -6.369 11.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.775 -5.591 12.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.113 -4.036 12.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.910 -4.983 11.378 1.00 0.00 H new ATOM 281 N GLN A 17 4.951 0.112 7.557 1.00 0.00 N ATOM 282 CA GLN A 17 5.453 1.477 7.650 1.00 0.00 C ATOM 283 C GLN A 17 4.561 2.440 6.873 1.00 0.00 C ATOM 284 O GLN A 17 4.310 3.560 7.314 1.00 0.00 O ATOM 285 CB GLN A 17 6.887 1.553 7.122 1.00 0.00 C ATOM 286 CG GLN A 17 7.702 2.681 7.734 1.00 0.00 C ATOM 287 CD GLN A 17 8.991 2.945 6.981 1.00 0.00 C ATOM 288 OE1 GLN A 17 9.077 3.879 6.183 1.00 0.00 O ATOM 289 NE2 GLN A 17 10.002 2.121 7.230 1.00 0.00 N ATOM 0 H GLN A 17 5.603 -0.550 7.136 1.00 0.00 H new ATOM 0 HA GLN A 17 5.444 1.769 8.700 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.388 0.605 7.319 1.00 0.00 H new ATOM 0 HB3 GLN A 17 6.861 1.681 6.040 1.00 0.00 H new ATOM 0 HG2 GLN A 17 7.102 3.591 7.749 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.935 2.435 8.770 1.00 0.00 H new ATOM 0 HE21 GLN A 17 9.887 1.360 7.899 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.894 2.249 6.752 1.00 0.00 H new ATOM 298 N GLU A 18 4.087 1.994 5.714 1.00 0.00 N ATOM 299 CA GLU A 18 3.224 2.817 4.875 1.00 0.00 C ATOM 300 C GLU A 18 1.909 3.127 5.585 1.00 0.00 C ATOM 301 O GLU A 18 1.455 4.272 5.602 1.00 0.00 O ATOM 302 CB GLU A 18 2.944 2.112 3.546 1.00 0.00 C ATOM 303 CG GLU A 18 4.201 1.749 2.773 1.00 0.00 C ATOM 304 CD GLU A 18 4.023 0.507 1.921 1.00 0.00 C ATOM 305 OE1 GLU A 18 3.033 0.443 1.164 1.00 0.00 O ATOM 306 OE2 GLU A 18 4.876 -0.401 2.013 1.00 0.00 O ATOM 0 H GLU A 18 4.286 1.068 5.335 1.00 0.00 H new ATOM 0 HA GLU A 18 3.741 3.756 4.678 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.372 1.205 3.739 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.320 2.757 2.927 1.00 0.00 H new ATOM 0 HG2 GLU A 18 4.485 2.586 2.134 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.021 1.590 3.474 1.00 0.00 H new ATOM 313 N CYS A 19 1.304 2.100 6.171 1.00 0.00 N ATOM 314 CA CYS A 19 0.041 2.261 6.882 1.00 0.00 C ATOM 315 C CYS A 19 0.211 3.173 8.092 1.00 0.00 C ATOM 316 O CYS A 19 -0.653 4.001 8.385 1.00 0.00 O ATOM 317 CB CYS A 19 -0.496 0.899 7.326 1.00 0.00 C ATOM 318 SG CYS A 19 -1.335 -0.026 6.019 1.00 0.00 S ATOM 0 H CYS A 19 1.668 1.147 6.168 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.675 2.721 6.201 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.332 0.300 7.706 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.189 1.046 8.154 1.00 0.00 H new ATOM 0 HG CYS A 19 -2.254 -0.781 6.543 1.00 0.00 H new ATOM 324 N LEU A 20 1.328 3.016 8.793 1.00 0.00 N ATOM 325 CA LEU A 20 1.612 3.824 9.974 1.00 0.00 C ATOM 326 C LEU A 20 1.695 5.304 9.613 1.00 0.00 C ATOM 327 O LEU A 20 1.105 6.151 10.283 1.00 0.00 O ATOM 328 CB LEU A 20 2.920 3.372 10.624 1.00 0.00 C ATOM 329 CG LEU A 20 2.798 2.280 11.688 1.00 0.00 C ATOM 330 CD1 LEU A 20 4.125 2.081 12.403 1.00 0.00 C ATOM 331 CD2 LEU A 20 1.700 2.624 12.683 1.00 0.00 C ATOM 0 H LEU A 20 2.053 2.336 8.564 1.00 0.00 H new ATOM 0 HA LEU A 20 0.796 3.686 10.683 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.588 3.015 9.840 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.397 4.241 11.077 1.00 0.00 H new ATOM 0 HG LEU A 20 2.532 1.346 11.193 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.019 1.300 13.156 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.887 1.787 11.681 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.422 3.012 12.885 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.628 1.836 13.432 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.935 3.569 13.172 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.749 2.714 12.158 1.00 0.00 H new ATOM 343 N ALA A 21 2.431 5.607 8.548 1.00 0.00 N ATOM 344 CA ALA A 21 2.588 6.984 8.096 1.00 0.00 C ATOM 345 C ALA A 21 1.242 7.596 7.722 1.00 0.00 C ATOM 346 O ALA A 21 0.979 8.763 8.011 1.00 0.00 O ATOM 347 CB ALA A 21 3.544 7.045 6.914 1.00 0.00 C ATOM 0 H ALA A 21 2.927 4.918 7.983 1.00 0.00 H new ATOM 0 HA ALA A 21 3.006 7.565 8.918 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.652 8.079 6.586 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.517 6.655 7.213 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.149 6.444 6.095 1.00 0.00 H new ATOM 353 N ARG A 22 0.394 6.801 7.078 1.00 0.00 N ATOM 354 CA ARG A 22 -0.924 7.266 6.663 1.00 0.00 C ATOM 355 C ARG A 22 -1.873 7.344 7.855 1.00 0.00 C ATOM 356 O ARG A 22 -2.763 8.193 7.899 1.00 0.00 O ATOM 357 CB ARG A 22 -1.504 6.336 5.596 1.00 0.00 C ATOM 358 CG ARG A 22 -0.714 6.331 4.297 1.00 0.00 C ATOM 359 CD ARG A 22 -1.018 5.096 3.464 1.00 0.00 C ATOM 360 NE ARG A 22 0.057 4.791 2.524 1.00 0.00 N ATOM 361 CZ ARG A 22 -0.116 4.084 1.413 1.00 0.00 C ATOM 362 NH1 ARG A 22 -1.316 3.612 1.105 1.00 0.00 N ATOM 363 NH2 ARG A 22 0.912 3.849 0.607 1.00 0.00 N ATOM 0 H ARG A 22 0.596 5.832 6.832 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.813 8.266 6.243 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.542 5.321 5.992 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.531 6.634 5.386 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.951 7.226 3.722 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.353 6.368 4.519 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.175 4.243 4.124 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.947 5.249 2.915 1.00 0.00 H new ATOM 0 HE ARG A 22 0.992 5.140 2.732 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.108 3.792 1.722 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.447 3.069 0.251 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.836 4.211 0.840 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.778 3.306 -0.246 1.00 0.00 H new ATOM 377 N GLY A 23 -1.678 6.450 8.820 1.00 0.00 N ATOM 378 CA GLY A 23 -2.524 6.435 9.999 1.00 0.00 C ATOM 379 C GLY A 23 -3.601 5.371 9.926 1.00 0.00 C ATOM 380 O GLY A 23 -4.742 5.603 10.328 1.00 0.00 O ATOM 0 H GLY A 23 -0.949 5.736 8.806 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.908 6.264 10.882 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.991 7.413 10.120 1.00 0.00 H new ATOM 384 N LEU A 24 -3.240 4.201 9.409 1.00 0.00 N ATOM 385 CA LEU A 24 -4.185 3.097 9.283 1.00 0.00 C ATOM 386 C LEU A 24 -3.914 2.024 10.333 1.00 0.00 C ATOM 387 O LEU A 24 -2.950 2.117 11.093 1.00 0.00 O ATOM 388 CB LEU A 24 -4.102 2.487 7.882 1.00 0.00 C ATOM 389 CG LEU A 24 -4.449 3.421 6.722 1.00 0.00 C ATOM 390 CD1 LEU A 24 -4.025 2.807 5.397 1.00 0.00 C ATOM 391 CD2 LEU A 24 -5.939 3.733 6.715 1.00 0.00 C ATOM 0 H LEU A 24 -2.301 3.993 9.071 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.189 3.491 9.444 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.090 2.112 7.730 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.770 1.627 7.842 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.903 4.355 6.857 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.280 3.486 4.583 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.949 2.636 5.403 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.542 1.858 5.254 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.167 4.399 5.883 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.504 2.807 6.605 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.214 4.216 7.652 1.00 0.00 H new ATOM 403 N GLU A 25 -4.769 1.007 10.368 1.00 0.00 N ATOM 404 CA GLU A 25 -4.620 -0.083 11.324 1.00 0.00 C ATOM 405 C GLU A 25 -3.731 -1.186 10.757 1.00 0.00 C ATOM 406 O GLU A 25 -4.128 -1.914 9.846 1.00 0.00 O ATOM 407 CB GLU A 25 -5.989 -0.656 11.696 1.00 0.00 C ATOM 408 CG GLU A 25 -6.050 -1.224 13.104 1.00 0.00 C ATOM 409 CD GLU A 25 -7.435 -1.716 13.475 1.00 0.00 C ATOM 410 OE1 GLU A 25 -8.245 -0.899 13.961 1.00 0.00 O ATOM 411 OE2 GLU A 25 -7.709 -2.919 13.280 1.00 0.00 O ATOM 0 H GLU A 25 -5.572 0.915 9.745 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.146 0.317 12.221 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.740 0.127 11.597 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.250 -1.440 10.985 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -5.341 -2.047 13.191 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.738 -0.458 13.814 1.00 0.00 H new ATOM 418 N THR A 26 -2.525 -1.305 11.303 1.00 0.00 N ATOM 419 CA THR A 26 -1.578 -2.318 10.852 1.00 0.00 C ATOM 420 C THR A 26 -1.865 -3.667 11.500 1.00 0.00 C ATOM 421 O THR A 26 -0.947 -4.393 11.881 1.00 0.00 O ATOM 422 CB THR A 26 -0.126 -1.909 11.165 1.00 0.00 C ATOM 423 OG1 THR A 26 0.088 -1.910 12.580 1.00 0.00 O ATOM 424 CG2 THR A 26 0.181 -0.530 10.601 1.00 0.00 C ATOM 0 H THR A 26 -2.181 -0.712 12.058 1.00 0.00 H new ATOM 0 HA THR A 26 -1.699 -2.404 9.772 1.00 0.00 H new ATOM 0 HB THR A 26 0.542 -2.632 10.697 1.00 0.00 H new ATOM 0 HG1 THR A 26 1.014 -1.651 12.771 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.212 -0.263 10.834 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.045 -0.541 9.520 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.493 0.203 11.044 1.00 0.00 H new ATOM 432 N LYS A 27 -3.146 -3.998 11.623 1.00 0.00 N ATOM 433 CA LYS A 27 -3.556 -5.262 12.224 1.00 0.00 C ATOM 434 C LYS A 27 -4.105 -6.215 11.166 1.00 0.00 C ATOM 435 O LYS A 27 -4.940 -5.834 10.348 1.00 0.00 O ATOM 436 CB LYS A 27 -4.612 -5.018 13.304 1.00 0.00 C ATOM 437 CG LYS A 27 -4.025 -4.691 14.666 1.00 0.00 C ATOM 438 CD LYS A 27 -5.114 -4.438 15.696 1.00 0.00 C ATOM 439 CE LYS A 27 -4.530 -4.236 17.086 1.00 0.00 C ATOM 440 NZ LYS A 27 -5.593 -4.077 18.116 1.00 0.00 N ATOM 0 H LYS A 27 -3.919 -3.408 11.314 1.00 0.00 H new ATOM 0 HA LYS A 27 -2.679 -5.720 12.680 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.258 -4.198 12.990 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.241 -5.904 13.392 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.393 -5.515 14.998 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.387 -3.811 14.586 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.689 -3.557 15.410 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.806 -5.280 15.710 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.900 -5.088 17.343 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.889 -3.354 17.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.155 -3.942 19.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.179 -3.249 17.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.189 -4.929 18.134 1.00 0.00 H new ATOM 454 N GLY A 28 -3.630 -7.457 11.192 1.00 0.00 N ATOM 455 CA GLY A 28 -4.086 -8.444 10.231 1.00 0.00 C ATOM 456 C GLY A 28 -2.939 -9.149 9.535 1.00 0.00 C ATOM 457 O GLY A 28 -1.995 -9.602 10.183 1.00 0.00 O ATOM 0 H GLY A 28 -2.939 -7.797 11.861 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -4.707 -9.182 10.739 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -4.715 -7.957 9.486 1.00 0.00 H new ATOM 461 N ILE A 29 -3.020 -9.243 8.212 1.00 0.00 N ATOM 462 CA ILE A 29 -1.980 -9.898 7.428 1.00 0.00 C ATOM 463 C ILE A 29 -1.556 -9.033 6.245 1.00 0.00 C ATOM 464 O ILE A 29 -2.113 -7.959 6.016 1.00 0.00 O ATOM 465 CB ILE A 29 -2.449 -11.269 6.905 1.00 0.00 C ATOM 466 CG1 ILE A 29 -3.560 -11.091 5.868 1.00 0.00 C ATOM 467 CG2 ILE A 29 -2.927 -12.140 8.057 1.00 0.00 C ATOM 468 CD1 ILE A 29 -3.715 -12.275 4.940 1.00 0.00 C ATOM 0 H ILE A 29 -3.795 -8.874 7.661 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.128 -10.043 8.092 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.606 -11.766 6.425 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.504 -10.919 6.385 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.354 -10.200 5.275 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.255 -13.105 7.671 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.110 -12.290 8.763 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.759 -11.650 8.563 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.520 -12.079 4.232 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.784 -12.435 4.396 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.953 -13.165 5.522 1.00 0.00 H new ATOM 480 N LYS A 30 -0.568 -9.509 5.496 1.00 0.00 N ATOM 481 CA LYS A 30 -0.070 -8.782 4.334 1.00 0.00 C ATOM 482 C LYS A 30 -1.221 -8.318 3.448 1.00 0.00 C ATOM 483 O LYS A 30 -1.285 -7.152 3.059 1.00 0.00 O ATOM 484 CB LYS A 30 0.886 -9.664 3.527 1.00 0.00 C ATOM 485 CG LYS A 30 1.403 -9.000 2.262 1.00 0.00 C ATOM 486 CD LYS A 30 2.067 -10.006 1.336 1.00 0.00 C ATOM 487 CE LYS A 30 3.142 -9.352 0.482 1.00 0.00 C ATOM 488 NZ LYS A 30 3.695 -10.293 -0.531 1.00 0.00 N ATOM 0 H LYS A 30 -0.096 -10.396 5.673 1.00 0.00 H new ATOM 0 HA LYS A 30 0.468 -7.903 4.689 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.733 -9.938 4.156 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.375 -10.589 3.259 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.578 -8.514 1.741 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.117 -8.220 2.525 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.508 -10.809 1.926 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.315 -10.460 0.691 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.725 -8.480 -0.022 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.948 -8.994 1.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.424 -9.809 -1.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.116 -11.113 -0.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.931 -10.615 -1.159 1.00 0.00 H new ATOM 502 N GLN A 31 -2.129 -9.237 3.135 1.00 0.00 N ATOM 503 CA GLN A 31 -3.278 -8.920 2.296 1.00 0.00 C ATOM 504 C GLN A 31 -4.053 -7.733 2.859 1.00 0.00 C ATOM 505 O GLN A 31 -4.463 -6.839 2.118 1.00 0.00 O ATOM 506 CB GLN A 31 -4.200 -10.135 2.176 1.00 0.00 C ATOM 507 CG GLN A 31 -3.696 -11.187 1.201 1.00 0.00 C ATOM 508 CD GLN A 31 -4.129 -10.916 -0.226 1.00 0.00 C ATOM 509 OE1 GLN A 31 -3.297 -10.771 -1.123 1.00 0.00 O ATOM 510 NE2 GLN A 31 -5.437 -10.845 -0.445 1.00 0.00 N ATOM 0 H GLN A 31 -2.091 -10.206 3.450 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.909 -8.653 1.306 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -4.318 -10.590 3.160 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -5.188 -9.801 1.859 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -2.608 -11.226 1.245 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -4.063 -12.167 1.508 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -6.091 -10.971 0.327 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -5.788 -10.664 -1.386 1.00 0.00 H new ATOM 519 N ASP A 32 -4.250 -7.732 4.173 1.00 0.00 N ATOM 520 CA ASP A 32 -4.976 -6.654 4.836 1.00 0.00 C ATOM 521 C ASP A 32 -4.263 -5.320 4.642 1.00 0.00 C ATOM 522 O ASP A 32 -4.894 -4.302 4.356 1.00 0.00 O ATOM 523 CB ASP A 32 -5.126 -6.955 6.328 1.00 0.00 C ATOM 524 CG ASP A 32 -6.192 -7.997 6.604 1.00 0.00 C ATOM 525 OD1 ASP A 32 -7.381 -7.708 6.358 1.00 0.00 O ATOM 526 OD2 ASP A 32 -5.837 -9.101 7.067 1.00 0.00 O ATOM 0 H ASP A 32 -3.918 -8.465 4.800 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.966 -6.584 4.386 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -4.171 -7.302 6.723 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.375 -6.036 6.858 1.00 0.00 H new ATOM 531 N LEU A 33 -2.944 -5.331 4.800 1.00 0.00 N ATOM 532 CA LEU A 33 -2.144 -4.121 4.644 1.00 0.00 C ATOM 533 C LEU A 33 -2.215 -3.603 3.212 1.00 0.00 C ATOM 534 O LEU A 33 -2.400 -2.407 2.983 1.00 0.00 O ATOM 535 CB LEU A 33 -0.688 -4.396 5.027 1.00 0.00 C ATOM 536 CG LEU A 33 -0.415 -4.605 6.517 1.00 0.00 C ATOM 537 CD1 LEU A 33 0.905 -5.333 6.720 1.00 0.00 C ATOM 538 CD2 LEU A 33 -0.408 -3.272 7.251 1.00 0.00 C ATOM 0 H LEU A 33 -2.406 -6.165 5.036 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.550 -3.358 5.308 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.353 -5.282 4.489 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.078 -3.562 4.680 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.214 -5.220 6.930 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.083 -5.473 7.786 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.864 -6.305 6.228 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.715 -4.743 6.291 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.212 -3.441 8.310 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.370 -2.632 6.836 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.377 -2.787 7.134 1.00 0.00 H new ATOM 550 N ILE A 34 -2.070 -4.509 2.252 1.00 0.00 N ATOM 551 CA ILE A 34 -2.121 -4.144 0.842 1.00 0.00 C ATOM 552 C ILE A 34 -3.516 -3.672 0.447 1.00 0.00 C ATOM 553 O ILE A 34 -3.669 -2.688 -0.279 1.00 0.00 O ATOM 554 CB ILE A 34 -1.716 -5.323 -0.061 1.00 0.00 C ATOM 555 CG1 ILE A 34 -0.253 -5.700 0.180 1.00 0.00 C ATOM 556 CG2 ILE A 34 -1.944 -4.973 -1.524 1.00 0.00 C ATOM 557 CD1 ILE A 34 0.095 -7.099 -0.278 1.00 0.00 C ATOM 0 H ILE A 34 -1.916 -5.502 2.425 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.410 -3.330 0.702 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.339 -6.182 0.188 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.388 -4.987 -0.339 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.034 -5.610 1.244 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.653 -5.817 -2.150 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.999 -4.749 -1.684 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.344 -4.102 -1.787 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.148 -7.297 -0.076 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.520 -7.821 0.259 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.092 -7.189 -1.348 1.00 0.00 H new ATOM 569 N HIS A 35 -4.533 -4.378 0.930 1.00 0.00 N ATOM 570 CA HIS A 35 -5.917 -4.030 0.630 1.00 0.00 C ATOM 571 C HIS A 35 -6.243 -2.624 1.124 1.00 0.00 C ATOM 572 O HIS A 35 -6.943 -1.866 0.451 1.00 0.00 O ATOM 573 CB HIS A 35 -6.870 -5.041 1.269 1.00 0.00 C ATOM 574 CG HIS A 35 -8.154 -5.213 0.518 1.00 0.00 C ATOM 575 ND1 HIS A 35 -9.326 -5.628 1.114 1.00 0.00 N ATOM 576 CD2 HIS A 35 -8.447 -5.020 -0.790 1.00 0.00 C ATOM 577 CE1 HIS A 35 -10.283 -5.686 0.206 1.00 0.00 C ATOM 578 NE2 HIS A 35 -9.776 -5.321 -0.958 1.00 0.00 N ATOM 0 H HIS A 35 -4.425 -5.195 1.531 1.00 0.00 H new ATOM 0 HA HIS A 35 -6.045 -4.055 -0.452 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -6.368 -6.006 1.340 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.094 -4.723 2.287 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -7.763 -4.691 -1.558 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -11.306 -5.982 0.385 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -10.289 -5.271 -1.838 1.00 0.00 H new ATOM 586 N ARG A 36 -5.733 -2.283 2.302 1.00 0.00 N ATOM 587 CA ARG A 36 -5.972 -0.969 2.887 1.00 0.00 C ATOM 588 C ARG A 36 -5.241 0.117 2.101 1.00 0.00 C ATOM 589 O ARG A 36 -5.789 1.191 1.850 1.00 0.00 O ATOM 590 CB ARG A 36 -5.520 -0.947 4.348 1.00 0.00 C ATOM 591 CG ARG A 36 -6.293 0.037 5.210 1.00 0.00 C ATOM 592 CD ARG A 36 -6.380 -0.435 6.653 1.00 0.00 C ATOM 593 NE ARG A 36 -7.420 -1.444 6.837 1.00 0.00 N ATOM 594 CZ ARG A 36 -7.480 -2.254 7.888 1.00 0.00 C ATOM 595 NH1 ARG A 36 -6.565 -2.175 8.843 1.00 0.00 N ATOM 596 NH2 ARG A 36 -8.457 -3.147 7.984 1.00 0.00 N ATOM 0 H ARG A 36 -5.151 -2.898 2.871 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.042 -0.769 2.842 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -5.628 -1.947 4.768 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.460 -0.697 4.388 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.809 1.013 5.174 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -7.298 0.165 4.807 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.418 -0.846 6.959 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -6.583 0.417 7.302 1.00 0.00 H new ATOM 0 HE ARG A 36 -8.139 -1.531 6.119 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.812 -1.491 8.772 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -6.614 -2.798 9.649 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -9.163 -3.212 7.250 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -8.502 -3.769 8.791 1.00 0.00 H new ATOM 610 N LEU A 37 -4.002 -0.171 1.717 1.00 0.00 N ATOM 611 CA LEU A 37 -3.196 0.780 0.960 1.00 0.00 C ATOM 612 C LEU A 37 -3.879 1.150 -0.352 1.00 0.00 C ATOM 613 O LEU A 37 -3.939 2.323 -0.722 1.00 0.00 O ATOM 614 CB LEU A 37 -1.811 0.195 0.680 1.00 0.00 C ATOM 615 CG LEU A 37 -0.928 -0.057 1.903 1.00 0.00 C ATOM 616 CD1 LEU A 37 0.094 -1.144 1.610 1.00 0.00 C ATOM 617 CD2 LEU A 37 -0.235 1.228 2.334 1.00 0.00 C ATOM 0 H LEU A 37 -3.534 -1.055 1.917 1.00 0.00 H new ATOM 0 HA LEU A 37 -3.088 1.684 1.559 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.938 -0.748 0.148 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.282 0.871 0.008 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.563 -0.396 2.722 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.713 -1.309 2.492 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.422 -2.068 1.351 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.725 -0.835 0.777 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.389 1.030 3.205 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.387 1.597 1.519 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.984 1.978 2.587 1.00 0.00 H new ATOM 629 N GLN A 38 -4.394 0.143 -1.050 1.00 0.00 N ATOM 630 CA GLN A 38 -5.075 0.364 -2.320 1.00 0.00 C ATOM 631 C GLN A 38 -6.356 1.167 -2.119 1.00 0.00 C ATOM 632 O GLN A 38 -6.626 2.118 -2.853 1.00 0.00 O ATOM 633 CB GLN A 38 -5.397 -0.973 -2.989 1.00 0.00 C ATOM 634 CG GLN A 38 -4.279 -1.494 -3.877 1.00 0.00 C ATOM 635 CD GLN A 38 -4.573 -2.872 -4.439 1.00 0.00 C ATOM 636 OE1 GLN A 38 -5.324 -3.648 -3.848 1.00 0.00 O ATOM 637 NE2 GLN A 38 -3.981 -3.182 -5.586 1.00 0.00 N ATOM 0 H GLN A 38 -4.353 -0.833 -0.758 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.408 0.935 -2.966 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -5.612 -1.713 -2.218 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -6.302 -0.862 -3.586 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -4.119 -0.797 -4.700 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -3.352 -1.530 -3.304 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -3.366 -2.507 -6.041 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -4.141 -4.095 -6.012 1.00 0.00 H new ATOM 646 N ALA A 39 -7.142 0.778 -1.121 1.00 0.00 N ATOM 647 CA ALA A 39 -8.394 1.463 -0.823 1.00 0.00 C ATOM 648 C ALA A 39 -8.146 2.919 -0.444 1.00 0.00 C ATOM 649 O ALA A 39 -8.844 3.820 -0.911 1.00 0.00 O ATOM 650 CB ALA A 39 -9.135 0.744 0.294 1.00 0.00 C ATOM 0 H ALA A 39 -6.934 -0.008 -0.505 1.00 0.00 H new ATOM 0 HA ALA A 39 -9.011 1.449 -1.722 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -10.068 1.266 0.507 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -9.353 -0.279 -0.014 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.515 0.729 1.191 1.00 0.00 H new ATOM 656 N TYR A 40 -7.149 3.143 0.405 1.00 0.00 N ATOM 657 CA TYR A 40 -6.812 4.491 0.849 1.00 0.00 C ATOM 658 C TYR A 40 -6.307 5.337 -0.315 1.00 0.00 C ATOM 659 O TYR A 40 -6.636 6.519 -0.428 1.00 0.00 O ATOM 660 CB TYR A 40 -5.753 4.437 1.952 1.00 0.00 C ATOM 661 CG TYR A 40 -5.171 5.788 2.299 1.00 0.00 C ATOM 662 CD1 TYR A 40 -5.824 6.641 3.181 1.00 0.00 C ATOM 663 CD2 TYR A 40 -3.970 6.213 1.745 1.00 0.00 C ATOM 664 CE1 TYR A 40 -5.297 7.877 3.501 1.00 0.00 C ATOM 665 CE2 TYR A 40 -3.435 7.447 2.060 1.00 0.00 C ATOM 666 CZ TYR A 40 -4.102 8.275 2.939 1.00 0.00 C ATOM 667 OH TYR A 40 -3.572 9.506 3.254 1.00 0.00 O ATOM 0 H TYR A 40 -6.560 2.409 0.799 1.00 0.00 H new ATOM 0 HA TYR A 40 -7.716 4.953 1.245 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -6.195 4.000 2.848 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -4.947 3.773 1.638 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -6.759 6.332 3.624 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -3.446 5.567 1.056 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -5.818 8.528 4.187 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -2.500 7.762 1.621 1.00 0.00 H new ATOM 0 HH TYR A 40 -2.727 9.631 2.774 1.00 0.00 H new ATOM 677 N LEU A 41 -5.506 4.725 -1.180 1.00 0.00 N ATOM 678 CA LEU A 41 -4.954 5.420 -2.338 1.00 0.00 C ATOM 679 C LEU A 41 -6.067 5.939 -3.242 1.00 0.00 C ATOM 680 O LEU A 41 -6.064 7.104 -3.639 1.00 0.00 O ATOM 681 CB LEU A 41 -4.034 4.487 -3.127 1.00 0.00 C ATOM 682 CG LEU A 41 -2.640 4.264 -2.539 1.00 0.00 C ATOM 683 CD1 LEU A 41 -1.966 3.072 -3.200 1.00 0.00 C ATOM 684 CD2 LEU A 41 -1.788 5.515 -2.696 1.00 0.00 C ATOM 0 H LEU A 41 -5.224 3.748 -1.101 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.376 6.271 -1.979 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.526 3.519 -3.221 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.922 4.887 -4.135 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.746 4.052 -1.475 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.975 2.929 -2.769 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.566 2.177 -3.035 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.873 3.254 -4.271 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.800 5.338 -2.272 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.691 5.758 -3.754 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.263 6.346 -2.175 1.00 0.00 H new ATOM 696 N GLU A 42 -7.018 5.067 -3.562 1.00 0.00 N ATOM 697 CA GLU A 42 -8.138 5.439 -4.418 1.00 0.00 C ATOM 698 C GLU A 42 -8.989 6.523 -3.762 1.00 0.00 C ATOM 699 O GLU A 42 -9.467 7.439 -4.429 1.00 0.00 O ATOM 700 CB GLU A 42 -9.002 4.215 -4.726 1.00 0.00 C ATOM 701 CG GLU A 42 -9.618 3.578 -3.492 1.00 0.00 C ATOM 702 CD GLU A 42 -10.748 2.624 -3.829 1.00 0.00 C ATOM 703 OE1 GLU A 42 -11.573 2.968 -4.702 1.00 0.00 O ATOM 704 OE2 GLU A 42 -10.808 1.536 -3.221 1.00 0.00 O ATOM 0 H GLU A 42 -7.035 4.099 -3.242 1.00 0.00 H new ATOM 0 HA GLU A 42 -7.733 5.833 -5.350 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -9.799 4.506 -5.410 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -8.394 3.472 -5.243 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -8.846 3.040 -2.942 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -9.993 4.361 -2.833 1.00 0.00 H new ATOM 711 N GLU A 43 -9.172 6.410 -2.450 1.00 0.00 N ATOM 712 CA GLU A 43 -9.966 7.379 -1.703 1.00 0.00 C ATOM 713 C GLU A 43 -9.375 8.780 -1.831 1.00 0.00 C ATOM 714 O GLU A 43 -10.058 9.720 -2.239 1.00 0.00 O ATOM 715 CB GLU A 43 -10.044 6.979 -0.228 1.00 0.00 C ATOM 716 CG GLU A 43 -11.328 7.420 0.454 1.00 0.00 C ATOM 717 CD GLU A 43 -12.562 6.788 -0.162 1.00 0.00 C ATOM 718 OE1 GLU A 43 -12.568 5.553 -0.346 1.00 0.00 O ATOM 719 OE2 GLU A 43 -13.521 7.530 -0.460 1.00 0.00 O ATOM 0 H GLU A 43 -8.781 5.658 -1.883 1.00 0.00 H new ATOM 0 HA GLU A 43 -10.972 7.388 -2.123 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -9.954 5.896 -0.149 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.194 7.409 0.302 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -11.281 7.161 1.512 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -11.412 8.505 0.395 1.00 0.00 H new