USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 170 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 Set 1.1: A 9 SER OG : rot -47:sc= 0.778 USER MOD Set 1.2: A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 8 CYS SG : rot 120:sc= -0.803 USER MOD Set 2.2: A 11 CYS SG : rot -146:sc= -1.23 USER MOD Set 2.3: A 24 HIS : no HE2:sc= -2.16 K(o=-8,f=-5.4) USER MOD Set 2.4: A 28 HIS : no HD1:sc= -3.84! K(o=-8!,f=-5.4) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 42:sc= -1.93! USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc= -0.0136 K(o=-0.014,f=-0.86) USER MOD ----------------------------------------------------------------- ATOM 94 N TYR A 6 9.720 -5.254 0.059 1.00 0.00 N ATOM 95 CA TYR A 6 9.647 -4.214 -0.989 1.00 0.00 C ATOM 96 C TYR A 6 9.442 -2.794 -0.450 1.00 0.00 C ATOM 97 O TYR A 6 8.885 -2.595 0.627 1.00 0.00 O ATOM 98 CB TYR A 6 8.544 -4.519 -2.004 1.00 0.00 C ATOM 99 CG TYR A 6 8.876 -5.710 -2.900 1.00 0.00 C ATOM 100 CD1 TYR A 6 9.842 -5.560 -3.882 1.00 0.00 C ATOM 101 CD2 TYR A 6 8.190 -6.904 -2.758 1.00 0.00 C ATOM 102 CE1 TYR A 6 10.130 -6.609 -4.740 1.00 0.00 C ATOM 103 CE2 TYR A 6 8.465 -7.950 -3.625 1.00 0.00 C ATOM 104 CZ TYR A 6 9.435 -7.807 -4.612 1.00 0.00 C ATOM 105 OH TYR A 6 9.676 -8.808 -5.490 1.00 0.00 O ATOM 0 HA TYR A 6 10.624 -4.243 -1.471 1.00 0.00 H new ATOM 0 HB2 TYR A 6 7.613 -4.718 -1.473 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.375 -3.639 -2.625 1.00 0.00 H new ATOM 0 HD1 TYR A 6 10.371 -4.624 -3.979 1.00 0.00 H new ATOM 0 HD2 TYR A 6 7.449 -7.019 -1.981 1.00 0.00 H new ATOM 0 HE1 TYR A 6 10.888 -6.497 -5.502 1.00 0.00 H new ATOM 0 HE2 TYR A 6 7.924 -8.880 -3.534 1.00 0.00 H new ATOM 0 HH TYR A 6 9.114 -9.580 -5.269 1.00 0.00 H new ATOM 115 N THR A 7 9.896 -1.836 -1.251 1.00 0.00 N ATOM 116 CA THR A 7 9.749 -0.387 -0.992 1.00 0.00 C ATOM 117 C THR A 7 8.330 0.093 -1.353 1.00 0.00 C ATOM 118 O THR A 7 7.640 -0.529 -2.160 1.00 0.00 O ATOM 119 CB THR A 7 10.796 0.420 -1.781 1.00 0.00 C ATOM 120 OG1 THR A 7 10.636 0.201 -3.185 1.00 0.00 O ATOM 121 CG2 THR A 7 12.227 0.088 -1.346 1.00 0.00 C ATOM 0 H THR A 7 10.389 -2.038 -2.121 1.00 0.00 H new ATOM 0 HA THR A 7 9.912 -0.221 0.073 1.00 0.00 H new ATOM 0 HB THR A 7 10.628 1.475 -1.562 1.00 0.00 H new ATOM 0 HG1 THR A 7 11.306 0.721 -3.676 1.00 0.00 H new ATOM 0 HG21 THR A 7 12.931 0.681 -1.929 1.00 0.00 H new ATOM 0 HG22 THR A 7 12.348 0.318 -0.288 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.421 -0.972 -1.511 1.00 0.00 H new ATOM 129 N CYS A 8 7.966 1.270 -0.846 1.00 0.00 N ATOM 130 CA CYS A 8 6.656 1.857 -1.069 1.00 0.00 C ATOM 131 C CYS A 8 6.785 2.916 -2.167 1.00 0.00 C ATOM 132 O CYS A 8 5.790 3.312 -2.770 1.00 0.00 O ATOM 133 CB CYS A 8 6.071 2.438 0.219 1.00 0.00 C ATOM 134 SG CYS A 8 4.328 1.913 0.406 1.00 0.00 S ATOM 0 H CYS A 8 8.579 1.843 -0.266 1.00 0.00 H new ATOM 0 HA CYS A 8 5.958 1.085 -1.391 1.00 0.00 H new ATOM 0 HB2 CYS A 8 6.654 2.103 1.077 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.132 3.526 0.197 1.00 0.00 H new ATOM 0 HG CYS A 8 4.194 1.237 1.508 1.00 0.00 H new ATOM 139 N SER A 9 8.005 3.176 -2.645 1.00 0.00 N ATOM 140 CA SER A 9 8.414 4.317 -3.514 1.00 0.00 C ATOM 141 C SER A 9 8.339 5.672 -2.792 1.00 0.00 C ATOM 142 O SER A 9 9.391 6.199 -2.439 1.00 0.00 O ATOM 143 CB SER A 9 7.769 4.381 -4.913 1.00 0.00 C ATOM 144 OG SER A 9 6.454 4.951 -4.930 1.00 0.00 O ATOM 0 H SER A 9 8.793 2.565 -2.430 1.00 0.00 H new ATOM 0 HA SER A 9 9.461 4.094 -3.719 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.414 4.964 -5.571 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.721 3.373 -5.325 1.00 0.00 H new ATOM 0 HG SER A 9 5.913 4.546 -4.220 1.00 0.00 H new ATOM 150 N PHE A 10 7.148 6.029 -2.309 1.00 0.00 N ATOM 151 CA PHE A 10 6.930 7.271 -1.532 1.00 0.00 C ATOM 152 C PHE A 10 7.763 7.384 -0.250 1.00 0.00 C ATOM 153 O PHE A 10 8.289 8.461 0.021 1.00 0.00 O ATOM 154 CB PHE A 10 5.475 7.430 -1.113 1.00 0.00 C ATOM 155 CG PHE A 10 4.558 8.129 -2.113 1.00 0.00 C ATOM 156 CD1 PHE A 10 4.366 9.499 -1.988 1.00 0.00 C ATOM 157 CD2 PHE A 10 3.739 7.385 -2.954 1.00 0.00 C ATOM 158 CE1 PHE A 10 3.354 10.129 -2.699 1.00 0.00 C ATOM 159 CE2 PHE A 10 2.726 8.014 -3.666 1.00 0.00 C ATOM 160 CZ PHE A 10 2.534 9.386 -3.541 1.00 0.00 C ATOM 0 H PHE A 10 6.303 5.473 -2.440 1.00 0.00 H new ATOM 0 HA PHE A 10 7.243 8.051 -2.226 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.067 6.440 -0.908 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.447 7.986 -0.176 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.006 10.075 -1.336 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.890 6.320 -3.054 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.204 11.194 -2.598 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.086 7.437 -4.318 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.748 9.874 -4.098 1.00 0.00 H new ATOM 170 N CYS A 11 7.883 6.296 0.520 1.00 0.00 N ATOM 171 CA CYS A 11 8.699 6.363 1.720 1.00 0.00 C ATOM 172 C CYS A 11 9.878 5.402 1.552 1.00 0.00 C ATOM 173 O CYS A 11 10.649 5.190 2.487 1.00 0.00 O ATOM 174 CB CYS A 11 7.884 6.053 2.977 1.00 0.00 C ATOM 175 SG CYS A 11 7.304 4.317 2.934 1.00 0.00 S ATOM 0 H CYS A 11 7.441 5.395 0.338 1.00 0.00 H new ATOM 0 HA CYS A 11 9.074 7.378 1.852 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.493 6.220 3.866 1.00 0.00 H new ATOM 0 HB3 CYS A 11 7.031 6.729 3.043 1.00 0.00 H new ATOM 0 HG CYS A 11 6.135 4.236 3.496 1.00 0.00 H new ATOM 180 N LYS A 12 10.126 4.895 0.340 1.00 0.00 N ATOM 181 CA LYS A 12 11.084 3.791 0.062 1.00 0.00 C ATOM 182 C LYS A 12 11.341 2.743 1.183 1.00 0.00 C ATOM 183 O LYS A 12 12.322 2.004 1.151 1.00 0.00 O ATOM 184 CB LYS A 12 12.403 4.350 -0.510 1.00 0.00 C ATOM 185 CG LYS A 12 13.257 5.248 0.403 1.00 0.00 C ATOM 186 CD LYS A 12 12.866 6.730 0.357 1.00 0.00 C ATOM 187 CE LYS A 12 13.836 7.572 1.191 1.00 0.00 C ATOM 188 NZ LYS A 12 13.529 9.007 1.097 1.00 0.00 N ATOM 0 H LYS A 12 9.663 5.240 -0.501 1.00 0.00 H new ATOM 0 HA LYS A 12 10.561 3.192 -0.684 1.00 0.00 H new ATOM 0 HB2 LYS A 12 13.018 3.505 -0.820 1.00 0.00 H new ATOM 0 HB3 LYS A 12 12.164 4.917 -1.410 1.00 0.00 H new ATOM 0 HG2 LYS A 12 13.172 4.891 1.430 1.00 0.00 H new ATOM 0 HG3 LYS A 12 14.304 5.149 0.117 1.00 0.00 H new ATOM 0 HD2 LYS A 12 12.868 7.080 -0.675 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.851 6.855 0.734 1.00 0.00 H new ATOM 0 HE2 LYS A 12 13.788 7.257 2.233 1.00 0.00 H new ATOM 0 HE3 LYS A 12 14.856 7.395 0.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 14.206 9.545 1.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 13.599 9.313 0.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 12.564 9.179 1.445 1.00 0.00 H new ATOM 202 N ARG A 13 10.346 2.558 2.051 1.00 0.00 N ATOM 203 CA ARG A 13 10.432 1.667 3.221 1.00 0.00 C ATOM 204 C ARG A 13 10.129 0.224 2.805 1.00 0.00 C ATOM 205 O ARG A 13 9.169 -0.060 2.094 1.00 0.00 O ATOM 206 CB ARG A 13 9.462 2.151 4.309 1.00 0.00 C ATOM 207 CG ARG A 13 9.451 1.300 5.585 1.00 0.00 C ATOM 208 CD ARG A 13 8.280 1.665 6.505 1.00 0.00 C ATOM 209 NE ARG A 13 8.616 2.686 7.517 1.00 0.00 N ATOM 210 CZ ARG A 13 9.298 2.486 8.650 1.00 0.00 C ATOM 211 NH1 ARG A 13 9.857 1.320 8.944 1.00 0.00 N ATOM 212 NH2 ARG A 13 9.465 3.480 9.511 1.00 0.00 N ATOM 0 H ARG A 13 9.444 3.026 1.965 1.00 0.00 H new ATOM 0 HA ARG A 13 11.443 1.692 3.628 1.00 0.00 H new ATOM 0 HB2 ARG A 13 9.719 3.176 4.575 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.454 2.172 3.894 1.00 0.00 H new ATOM 0 HG2 ARG A 13 9.388 0.245 5.317 1.00 0.00 H new ATOM 0 HG3 ARG A 13 10.390 1.437 6.121 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.451 2.028 5.897 1.00 0.00 H new ATOM 0 HD3 ARG A 13 7.933 0.764 7.012 1.00 0.00 H new ATOM 0 HE ARG A 13 8.297 3.637 7.334 1.00 0.00 H new ATOM 0 HH11 ARG A 13 9.774 0.537 8.296 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.370 1.206 9.819 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.073 4.400 9.310 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.986 3.325 10.374 1.00 0.00 H new ATOM 226 N GLU A 14 11.029 -0.625 3.269 1.00 0.00 N ATOM 227 CA GLU A 14 10.943 -2.088 3.108 1.00 0.00 C ATOM 228 C GLU A 14 9.853 -2.718 3.992 1.00 0.00 C ATOM 229 O GLU A 14 9.884 -2.630 5.217 1.00 0.00 O ATOM 230 CB GLU A 14 12.293 -2.805 3.268 1.00 0.00 C ATOM 231 CG GLU A 14 13.124 -2.477 4.519 1.00 0.00 C ATOM 232 CD GLU A 14 13.908 -1.171 4.363 1.00 0.00 C ATOM 233 OE1 GLU A 14 14.984 -1.228 3.727 1.00 0.00 O ATOM 234 OE2 GLU A 14 13.374 -0.134 4.809 1.00 0.00 O ATOM 0 H GLU A 14 11.859 -0.324 3.779 1.00 0.00 H new ATOM 0 HA GLU A 14 10.643 -2.241 2.071 1.00 0.00 H new ATOM 0 HB2 GLU A 14 12.107 -3.879 3.259 1.00 0.00 H new ATOM 0 HB3 GLU A 14 12.900 -2.579 2.391 1.00 0.00 H new ATOM 0 HG2 GLU A 14 12.464 -2.402 5.383 1.00 0.00 H new ATOM 0 HG3 GLU A 14 13.817 -3.294 4.718 1.00 0.00 H new ATOM 241 N PHE A 15 8.833 -3.184 3.291 1.00 0.00 N ATOM 242 CA PHE A 15 7.717 -3.968 3.856 1.00 0.00 C ATOM 243 C PHE A 15 7.844 -5.451 3.486 1.00 0.00 C ATOM 244 O PHE A 15 7.923 -5.815 2.316 1.00 0.00 O ATOM 245 CB PHE A 15 6.385 -3.454 3.312 1.00 0.00 C ATOM 246 CG PHE A 15 5.810 -2.299 4.129 1.00 0.00 C ATOM 247 CD1 PHE A 15 6.264 -0.999 3.948 1.00 0.00 C ATOM 248 CD2 PHE A 15 4.860 -2.584 5.099 1.00 0.00 C ATOM 249 CE1 PHE A 15 5.777 0.015 4.762 1.00 0.00 C ATOM 250 CE2 PHE A 15 4.382 -1.573 5.919 1.00 0.00 C ATOM 251 CZ PHE A 15 4.861 -0.278 5.765 1.00 0.00 C ATOM 0 H PHE A 15 8.744 -3.031 2.287 1.00 0.00 H new ATOM 0 HA PHE A 15 7.754 -3.858 4.940 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.522 -3.129 2.281 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.666 -4.273 3.295 1.00 0.00 H new ATOM 0 HD1 PHE A 15 6.990 -0.778 3.180 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.493 -3.593 5.215 1.00 0.00 H new ATOM 0 HE1 PHE A 15 6.110 1.032 4.616 1.00 0.00 H new ATOM 0 HE2 PHE A 15 3.641 -1.791 6.674 1.00 0.00 H new ATOM 0 HZ PHE A 15 4.520 0.504 6.427 1.00 0.00 H new ATOM 261 N ARG A 16 7.689 -6.261 4.523 1.00 0.00 N ATOM 262 CA ARG A 16 7.693 -7.743 4.447 1.00 0.00 C ATOM 263 C ARG A 16 6.314 -8.339 4.065 1.00 0.00 C ATOM 264 O ARG A 16 6.038 -9.512 4.296 1.00 0.00 O ATOM 265 CB ARG A 16 8.182 -8.281 5.803 1.00 0.00 C ATOM 266 CG ARG A 16 7.292 -7.854 6.982 1.00 0.00 C ATOM 267 CD ARG A 16 6.527 -9.029 7.598 1.00 0.00 C ATOM 268 NE ARG A 16 7.275 -9.580 8.744 1.00 0.00 N ATOM 269 CZ ARG A 16 7.280 -9.093 9.990 1.00 0.00 C ATOM 270 NH1 ARG A 16 6.523 -8.065 10.353 1.00 0.00 N ATOM 271 NH2 ARG A 16 8.020 -9.668 10.925 1.00 0.00 N ATOM 0 H ARG A 16 7.552 -5.912 5.472 1.00 0.00 H new ATOM 0 HA ARG A 16 8.364 -8.052 3.646 1.00 0.00 H new ATOM 0 HB2 ARG A 16 8.221 -9.370 5.762 1.00 0.00 H new ATOM 0 HB3 ARG A 16 9.199 -7.932 5.979 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.910 -7.386 7.748 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.581 -7.101 6.642 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.540 -8.699 7.923 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.373 -9.805 6.848 1.00 0.00 H new ATOM 0 HE ARG A 16 7.842 -10.410 8.570 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.910 -7.618 9.672 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.555 -7.722 11.313 1.00 0.00 H new ATOM 0 HH21 ARG A 16 8.588 -10.484 10.696 1.00 0.00 H new ATOM 0 HH22 ARG A 16 8.022 -9.295 11.874 1.00 0.00 H new ATOM 285 N SER A 17 5.503 -7.533 3.381 1.00 0.00 N ATOM 286 CA SER A 17 4.070 -7.834 3.169 1.00 0.00 C ATOM 287 C SER A 17 3.442 -7.064 1.999 1.00 0.00 C ATOM 288 O SER A 17 3.486 -5.842 1.914 1.00 0.00 O ATOM 289 CB SER A 17 3.271 -7.577 4.454 1.00 0.00 C ATOM 290 OG SER A 17 3.514 -6.257 4.953 1.00 0.00 O ATOM 0 H SER A 17 5.809 -6.657 2.957 1.00 0.00 H new ATOM 0 HA SER A 17 4.023 -8.890 2.905 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.207 -7.705 4.257 1.00 0.00 H new ATOM 0 HB3 SER A 17 3.546 -8.312 5.211 1.00 0.00 H new ATOM 0 HG SER A 17 3.519 -5.621 4.207 1.00 0.00 H new ATOM 296 N ALA A 18 2.712 -7.842 1.211 1.00 0.00 N ATOM 297 CA ALA A 18 2.017 -7.398 -0.016 1.00 0.00 C ATOM 298 C ALA A 18 0.918 -6.342 0.229 1.00 0.00 C ATOM 299 O ALA A 18 1.073 -5.171 -0.110 1.00 0.00 O ATOM 300 CB ALA A 18 1.471 -8.651 -0.700 1.00 0.00 C ATOM 0 H ALA A 18 2.575 -8.834 1.404 1.00 0.00 H new ATOM 0 HA ALA A 18 2.729 -6.880 -0.659 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.948 -8.368 -1.614 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.296 -9.320 -0.946 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.779 -9.160 -0.029 1.00 0.00 H new ATOM 306 N GLN A 19 -0.149 -6.756 0.911 1.00 0.00 N ATOM 307 CA GLN A 19 -1.298 -5.880 1.229 1.00 0.00 C ATOM 308 C GLN A 19 -0.956 -4.703 2.156 1.00 0.00 C ATOM 309 O GLN A 19 -1.361 -3.581 1.873 1.00 0.00 O ATOM 310 CB GLN A 19 -2.458 -6.683 1.813 1.00 0.00 C ATOM 311 CG GLN A 19 -3.092 -7.586 0.753 1.00 0.00 C ATOM 312 CD GLN A 19 -4.277 -8.348 1.344 1.00 0.00 C ATOM 313 OE1 GLN A 19 -4.133 -9.366 2.002 1.00 0.00 O ATOM 314 NE2 GLN A 19 -5.468 -7.823 1.164 1.00 0.00 N ATOM 0 H GLN A 19 -0.250 -7.708 1.263 1.00 0.00 H new ATOM 0 HA GLN A 19 -1.594 -5.444 0.275 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -2.102 -7.289 2.646 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -3.210 -6.003 2.213 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -3.423 -6.986 -0.094 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.351 -8.290 0.375 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -5.572 -6.972 0.612 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -6.289 -8.267 1.577 1.00 0.00 H new ATOM 323 N ALA A 20 -0.151 -4.959 3.185 1.00 0.00 N ATOM 324 CA ALA A 20 0.360 -3.895 4.076 1.00 0.00 C ATOM 325 C ALA A 20 1.373 -2.938 3.411 1.00 0.00 C ATOM 326 O ALA A 20 1.813 -1.985 4.042 1.00 0.00 O ATOM 327 CB ALA A 20 0.917 -4.505 5.363 1.00 0.00 C ATOM 0 H ALA A 20 0.168 -5.896 3.431 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.495 -3.264 4.319 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.290 -3.711 6.010 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.127 -5.052 5.878 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.731 -5.187 5.119 1.00 0.00 H new ATOM 333 N LEU A 21 1.770 -3.247 2.177 1.00 0.00 N ATOM 334 CA LEU A 21 2.499 -2.310 1.302 1.00 0.00 C ATOM 335 C LEU A 21 1.523 -1.561 0.376 1.00 0.00 C ATOM 336 O LEU A 21 1.485 -0.340 0.430 1.00 0.00 O ATOM 337 CB LEU A 21 3.508 -3.104 0.478 1.00 0.00 C ATOM 338 CG LEU A 21 4.754 -2.316 0.076 1.00 0.00 C ATOM 339 CD1 LEU A 21 5.804 -3.344 -0.317 1.00 0.00 C ATOM 340 CD2 LEU A 21 4.515 -1.387 -1.117 1.00 0.00 C ATOM 0 H LEU A 21 1.598 -4.156 1.748 1.00 0.00 H new ATOM 0 HA LEU A 21 3.017 -1.568 1.910 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.816 -3.980 1.049 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.016 -3.468 -0.424 1.00 0.00 H new ATOM 0 HG LEU A 21 5.057 -1.685 0.912 1.00 0.00 H new ATOM 0 HD11 LEU A 21 6.720 -2.833 -0.615 1.00 0.00 H new ATOM 0 HD12 LEU A 21 6.011 -3.995 0.532 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.434 -3.941 -1.151 1.00 0.00 H new ATOM 0 HD21 LEU A 21 5.436 -0.855 -1.354 1.00 0.00 H new ATOM 0 HD22 LEU A 21 4.203 -1.976 -1.980 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.735 -0.668 -0.867 1.00 0.00 H new ATOM 352 N GLY A 22 0.672 -2.296 -0.358 1.00 0.00 N ATOM 353 CA GLY A 22 -0.352 -1.698 -1.252 1.00 0.00 C ATOM 354 C GLY A 22 -1.302 -0.730 -0.530 1.00 0.00 C ATOM 355 O GLY A 22 -1.427 0.433 -0.906 1.00 0.00 O ATOM 0 H GLY A 22 0.668 -3.316 -0.354 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.149 -1.167 -2.062 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.937 -2.497 -1.708 1.00 0.00 H new ATOM 359 N GLY A 23 -1.826 -1.217 0.599 1.00 0.00 N ATOM 360 CA GLY A 23 -2.654 -0.421 1.525 1.00 0.00 C ATOM 361 C GLY A 23 -1.868 0.752 2.130 1.00 0.00 C ATOM 362 O GLY A 23 -2.377 1.871 2.150 1.00 0.00 O ATOM 0 H GLY A 23 -1.689 -2.181 0.903 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.526 -0.039 0.995 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.023 -1.062 2.325 1.00 0.00 H new ATOM 366 N HIS A 24 -0.593 0.519 2.464 1.00 0.00 N ATOM 367 CA HIS A 24 0.208 1.549 3.104 1.00 0.00 C ATOM 368 C HIS A 24 0.556 2.636 2.084 1.00 0.00 C ATOM 369 O HIS A 24 0.625 3.814 2.428 1.00 0.00 O ATOM 370 CB HIS A 24 1.446 0.941 3.767 1.00 0.00 C ATOM 371 CG HIS A 24 2.457 1.962 4.230 1.00 0.00 C ATOM 372 ND1 HIS A 24 2.826 2.105 5.556 1.00 0.00 N ATOM 373 CD2 HIS A 24 3.175 2.887 3.529 1.00 0.00 C ATOM 374 CE1 HIS A 24 3.724 3.076 5.639 1.00 0.00 C ATOM 375 NE2 HIS A 24 3.938 3.560 4.382 1.00 0.00 N ATOM 0 H HIS A 24 -0.107 -0.363 2.302 1.00 0.00 H new ATOM 0 HA HIS A 24 -0.367 2.018 3.902 1.00 0.00 H new ATOM 0 HB2 HIS A 24 1.131 0.343 4.622 1.00 0.00 H new ATOM 0 HB3 HIS A 24 1.927 0.262 3.063 1.00 0.00 H new ATOM 0 HD1 HIS A 24 2.467 1.556 6.337 1.00 0.00 H new ATOM 0 HD2 HIS A 24 3.130 3.045 2.462 1.00 0.00 H new ATOM 0 HE1 HIS A 24 4.202 3.423 6.543 1.00 0.00 H new ATOM 383 N MET A 25 0.813 2.233 0.839 1.00 0.00 N ATOM 384 CA MET A 25 1.020 3.113 -0.331 1.00 0.00 C ATOM 385 C MET A 25 -0.231 3.946 -0.657 1.00 0.00 C ATOM 386 O MET A 25 -0.139 5.146 -0.894 1.00 0.00 O ATOM 387 CB MET A 25 1.396 2.229 -1.525 1.00 0.00 C ATOM 388 CG MET A 25 2.525 2.803 -2.384 1.00 0.00 C ATOM 389 SD MET A 25 2.019 4.017 -3.653 1.00 0.00 S ATOM 390 CE MET A 25 2.904 3.311 -5.027 1.00 0.00 C ATOM 0 H MET A 25 0.887 1.244 0.599 1.00 0.00 H new ATOM 0 HA MET A 25 1.817 3.822 -0.106 1.00 0.00 H new ATOM 0 HB2 MET A 25 1.694 1.246 -1.159 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.515 2.083 -2.149 1.00 0.00 H new ATOM 0 HG2 MET A 25 3.253 3.276 -1.725 1.00 0.00 H new ATOM 0 HG3 MET A 25 3.034 1.977 -2.881 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.728 3.911 -5.920 1.00 0.00 H new ATOM 0 HE2 MET A 25 3.971 3.296 -4.804 1.00 0.00 H new ATOM 0 HE3 MET A 25 2.555 2.293 -5.200 1.00 0.00 H new ATOM 400 N ASN A 26 -1.395 3.303 -0.590 1.00 0.00 N ATOM 401 CA ASN A 26 -2.700 3.971 -0.769 1.00 0.00 C ATOM 402 C ASN A 26 -3.025 4.979 0.353 1.00 0.00 C ATOM 403 O ASN A 26 -3.612 6.031 0.103 1.00 0.00 O ATOM 404 CB ASN A 26 -3.788 2.901 -0.907 1.00 0.00 C ATOM 405 CG ASN A 26 -5.061 3.446 -1.563 1.00 0.00 C ATOM 406 OD1 ASN A 26 -5.046 4.304 -2.430 1.00 0.00 O ATOM 407 ND2 ASN A 26 -6.182 2.827 -1.276 1.00 0.00 N ATOM 0 H ASN A 26 -1.469 2.302 -0.410 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.655 4.568 -1.680 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -3.404 2.070 -1.499 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.031 2.504 0.079 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.038 3.064 -1.777 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.197 2.109 -0.551 1.00 0.00 H new ATOM 414 N VAL A 27 -2.594 4.681 1.581 1.00 0.00 N ATOM 415 CA VAL A 27 -2.706 5.643 2.698 1.00 0.00 C ATOM 416 C VAL A 27 -1.864 6.926 2.505 1.00 0.00 C ATOM 417 O VAL A 27 -2.111 7.908 3.205 1.00 0.00 O ATOM 418 CB VAL A 27 -2.537 4.959 4.075 1.00 0.00 C ATOM 419 CG1 VAL A 27 -1.107 4.880 4.622 1.00 0.00 C ATOM 420 CG2 VAL A 27 -3.467 5.604 5.105 1.00 0.00 C ATOM 0 H VAL A 27 -2.166 3.790 1.834 1.00 0.00 H new ATOM 0 HA VAL A 27 -3.731 6.013 2.684 1.00 0.00 H new ATOM 0 HB VAL A 27 -2.813 3.920 3.896 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.115 4.381 5.591 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.483 4.316 3.929 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.705 5.887 4.736 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.338 5.113 6.070 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.225 6.662 5.201 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.501 5.497 4.779 1.00 0.00 H new ATOM 430 N HIS A 28 -0.911 6.921 1.559 1.00 0.00 N ATOM 431 CA HIS A 28 -0.081 8.083 1.286 1.00 0.00 C ATOM 432 C HIS A 28 -0.966 9.260 0.872 1.00 0.00 C ATOM 433 O HIS A 28 -0.593 10.417 1.058 1.00 0.00 O ATOM 434 CB HIS A 28 0.992 7.752 0.247 1.00 0.00 C ATOM 435 CG HIS A 28 2.096 6.861 0.766 1.00 0.00 C ATOM 436 ND1 HIS A 28 2.495 6.855 2.091 1.00 0.00 N ATOM 437 CD2 HIS A 28 2.878 5.946 0.125 1.00 0.00 C ATOM 438 CE1 HIS A 28 3.474 5.975 2.229 1.00 0.00 C ATOM 439 NE2 HIS A 28 3.711 5.413 1.009 1.00 0.00 N ATOM 0 H HIS A 28 -0.703 6.113 0.972 1.00 0.00 H new ATOM 0 HA HIS A 28 0.451 8.375 2.191 1.00 0.00 H new ATOM 0 HB2 HIS A 28 0.519 7.267 -0.607 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.430 8.682 -0.117 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.828 5.697 -0.925 1.00 0.00 H new ATOM 0 HE1 HIS A 28 3.994 5.743 3.147 1.00 0.00 H new ATOM 0 HE2 HIS A 28 4.413 4.700 0.809 1.00 0.00 H new