USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 287 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 11 CYS SG : rot -156:sc= -0.432 USER MOD Set 1.2: A 14 HIS : no HD1:sc= -0.2 K(o=-0.91,f=-3.4!) USER MOD Set 1.3: A 30 CYS SG : rot -55:sc= 0.505 USER MOD Set 1.4: A 33 CYS SG : rot 180:sc= -0.786 USER MOD Set 2.1: A 22 CYS SG : rot 152:sc= -0.884 USER MOD Set 2.2: A 39 HIS : no HD1:sc= -0.849 X(o=-4.5,f=-4.4) USER MOD Set 2.3: A 42 HIS : no HE2:sc= -2.75! X(o=-4.5!,f=-4.4) USER MOD Single : A 9 SER OG : rot 180:sc= 0.00175 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.217 X(o=-0.22,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.0238 X(o=-0.024,f=0) USER MOD Single : A 36 SER OG : rot 56:sc= -1.81! USER MOD Single : A 37 HIS : no HD1:sc= -0.165 X(o=-0.16,f=-0.05) USER MOD Single : A 38 THR OG1 : rot 84:sc= 1.24 USER MOD Single : A 43 THR OG1 : rot 108:sc= 0.241 USER MOD ----------------------------------------------------------------- ATOM 81 N SER A 9 -4.483 -5.990 -4.202 1.00 0.00 N ATOM 82 CA SER A 9 -3.414 -6.343 -3.275 1.00 0.00 C ATOM 83 C SER A 9 -3.217 -5.247 -2.232 1.00 0.00 C ATOM 84 O SER A 9 -3.960 -4.266 -2.197 1.00 0.00 O ATOM 85 CB SER A 9 -2.108 -6.579 -4.036 1.00 0.00 C ATOM 86 OG SER A 9 -1.292 -7.524 -3.366 1.00 0.00 O ATOM 0 HA SER A 9 -3.699 -7.262 -2.763 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.329 -6.933 -5.043 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.569 -5.637 -4.141 1.00 0.00 H new ATOM 0 HG SER A 9 -0.464 -7.659 -3.873 1.00 0.00 H new ATOM 92 N LEU A 10 -2.210 -5.422 -1.383 1.00 0.00 N ATOM 93 CA LEU A 10 -1.913 -4.450 -0.337 1.00 0.00 C ATOM 94 C LEU A 10 -0.420 -4.424 -0.025 1.00 0.00 C ATOM 95 O LEU A 10 0.250 -5.457 -0.061 1.00 0.00 O ATOM 96 CB LEU A 10 -2.706 -4.776 0.930 1.00 0.00 C ATOM 97 CG LEU A 10 -4.221 -4.897 0.762 1.00 0.00 C ATOM 98 CD1 LEU A 10 -4.824 -5.687 1.913 1.00 0.00 C ATOM 99 CD2 LEU A 10 -4.859 -3.519 0.665 1.00 0.00 C ATOM 0 H LEU A 10 -1.585 -6.228 -1.399 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.206 -3.464 -0.698 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.330 -5.714 1.338 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.503 -4.002 1.670 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.423 -5.434 -0.165 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.903 -5.763 1.776 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.390 -6.687 1.935 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.612 -5.179 2.854 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.937 -3.625 0.546 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.648 -2.956 1.574 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.449 -2.988 -0.194 1.00 0.00 H new ATOM 111 N CYS A 11 0.094 -3.239 0.284 1.00 0.00 N ATOM 112 CA CYS A 11 1.507 -3.079 0.605 1.00 0.00 C ATOM 113 C CYS A 11 1.866 -3.842 1.877 1.00 0.00 C ATOM 114 O CYS A 11 1.166 -3.779 2.887 1.00 0.00 O ATOM 115 CB CYS A 11 1.848 -1.597 0.773 1.00 0.00 C ATOM 116 SG CYS A 11 3.607 -1.204 0.507 1.00 0.00 S ATOM 0 H CYS A 11 -0.447 -2.375 0.319 1.00 0.00 H new ATOM 0 HA CYS A 11 2.090 -3.488 -0.220 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.247 -1.015 0.074 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.564 -1.281 1.777 1.00 0.00 H new ATOM 0 HG CYS A 11 3.905 -0.103 1.131 1.00 0.00 H new ATOM 121 N PRO A 12 2.985 -4.580 1.828 1.00 0.00 N ATOM 122 CA PRO A 12 3.463 -5.369 2.967 1.00 0.00 C ATOM 123 C PRO A 12 3.975 -4.493 4.105 1.00 0.00 C ATOM 124 O PRO A 12 4.457 -4.997 5.119 1.00 0.00 O ATOM 125 CB PRO A 12 4.607 -6.194 2.371 1.00 0.00 C ATOM 126 CG PRO A 12 5.084 -5.396 1.207 1.00 0.00 C ATOM 127 CD PRO A 12 3.869 -4.702 0.656 1.00 0.00 C ATOM 0 HA PRO A 12 2.669 -5.971 3.408 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.404 -6.349 3.098 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.263 -7.181 2.060 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.841 -4.674 1.513 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.542 -6.038 0.455 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.118 -3.727 0.238 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.402 -5.281 -0.141 1.00 0.00 H new ATOM 135 N GLN A 13 3.867 -3.180 3.929 1.00 0.00 N ATOM 136 CA GLN A 13 4.319 -2.234 4.943 1.00 0.00 C ATOM 137 C GLN A 13 3.282 -1.139 5.167 1.00 0.00 C ATOM 138 O GLN A 13 3.096 -0.666 6.289 1.00 0.00 O ATOM 139 CB GLN A 13 5.654 -1.612 4.530 1.00 0.00 C ATOM 140 CG GLN A 13 6.761 -2.632 4.317 1.00 0.00 C ATOM 141 CD GLN A 13 8.131 -1.993 4.207 1.00 0.00 C ATOM 142 OE1 GLN A 13 8.406 -1.245 3.267 1.00 0.00 O ATOM 143 NE2 GLN A 13 9.000 -2.283 5.168 1.00 0.00 N ATOM 0 H GLN A 13 3.471 -2.747 3.095 1.00 0.00 H new ATOM 0 HA GLN A 13 4.453 -2.778 5.878 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.512 -1.045 3.610 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.967 -0.903 5.296 1.00 0.00 H new ATOM 0 HG2 GLN A 13 6.761 -3.341 5.145 1.00 0.00 H new ATOM 0 HG3 GLN A 13 6.556 -3.201 3.410 1.00 0.00 H new ATOM 0 HE21 GLN A 13 8.730 -2.907 5.928 1.00 0.00 H new ATOM 0 HE22 GLN A 13 9.937 -1.881 5.146 1.00 0.00 H new ATOM 152 N HIS A 14 2.609 -0.739 4.093 1.00 0.00 N ATOM 153 CA HIS A 14 1.590 0.301 4.172 1.00 0.00 C ATOM 154 C HIS A 14 0.195 -0.290 3.991 1.00 0.00 C ATOM 155 O HIS A 14 -0.808 0.418 4.089 1.00 0.00 O ATOM 156 CB HIS A 14 1.843 1.375 3.114 1.00 0.00 C ATOM 157 CG HIS A 14 3.240 1.916 3.132 1.00 0.00 C ATOM 158 ND1 HIS A 14 4.177 1.613 2.167 1.00 0.00 N ATOM 159 CD2 HIS A 14 3.856 2.747 4.005 1.00 0.00 C ATOM 160 CE1 HIS A 14 5.309 2.233 2.447 1.00 0.00 C ATOM 161 NE2 HIS A 14 5.141 2.928 3.557 1.00 0.00 N ATOM 0 H HIS A 14 2.751 -1.120 3.157 1.00 0.00 H new ATOM 0 HA HIS A 14 1.647 0.756 5.161 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.636 0.958 2.128 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.142 2.196 3.266 1.00 0.00 H new ATOM 0 HD2 HIS A 14 3.418 3.186 4.889 1.00 0.00 H new ATOM 0 HE1 HIS A 14 6.218 2.180 1.866 1.00 0.00 H new ATOM 0 HE2 HIS A 14 5.851 3.505 4.008 1.00 0.00 H new ATOM 169 N HIS A 15 0.139 -1.591 3.725 1.00 0.00 N ATOM 170 CA HIS A 15 -1.134 -2.277 3.529 1.00 0.00 C ATOM 171 C HIS A 15 -2.082 -1.432 2.685 1.00 0.00 C ATOM 172 O HIS A 15 -3.288 -1.404 2.930 1.00 0.00 O ATOM 173 CB HIS A 15 -1.779 -2.594 4.879 1.00 0.00 C ATOM 174 CG HIS A 15 -1.041 -3.633 5.666 1.00 0.00 C ATOM 175 ND1 HIS A 15 -1.666 -4.702 6.273 1.00 0.00 N ATOM 176 CD2 HIS A 15 0.278 -3.764 5.942 1.00 0.00 C ATOM 177 CE1 HIS A 15 -0.764 -5.444 6.890 1.00 0.00 C ATOM 178 NE2 HIS A 15 0.424 -4.896 6.705 1.00 0.00 N ATOM 0 H HIS A 15 0.959 -2.191 3.640 1.00 0.00 H new ATOM 0 HA HIS A 15 -0.939 -3.210 3.000 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -1.839 -1.679 5.468 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.801 -2.934 4.713 1.00 0.00 H new ATOM 0 HD2 HIS A 15 1.068 -3.101 5.622 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -0.964 -6.345 7.450 1.00 0.00 H new ATOM 0 HE2 HIS A 15 1.306 -5.256 7.070 1.00 0.00 H new ATOM 186 N GLU A 16 -1.529 -0.744 1.691 1.00 0.00 N ATOM 187 CA GLU A 16 -2.327 0.102 0.812 1.00 0.00 C ATOM 188 C GLU A 16 -2.480 -0.535 -0.566 1.00 0.00 C ATOM 189 O GLU A 16 -1.533 -1.107 -1.106 1.00 0.00 O ATOM 190 CB GLU A 16 -1.684 1.485 0.677 1.00 0.00 C ATOM 191 CG GLU A 16 -1.947 2.396 1.864 1.00 0.00 C ATOM 192 CD GLU A 16 -3.415 2.452 2.243 1.00 0.00 C ATOM 193 OE1 GLU A 16 -3.850 1.609 3.055 1.00 0.00 O ATOM 194 OE2 GLU A 16 -4.127 3.338 1.727 1.00 0.00 O ATOM 0 H GLU A 16 -0.532 -0.756 1.475 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.317 0.210 1.255 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.608 1.366 0.553 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.058 1.964 -0.228 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.368 2.048 2.719 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -1.597 3.402 1.630 1.00 0.00 H new ATOM 201 N ALA A 17 -3.679 -0.432 -1.130 1.00 0.00 N ATOM 202 CA ALA A 17 -3.957 -0.997 -2.444 1.00 0.00 C ATOM 203 C ALA A 17 -2.800 -0.746 -3.405 1.00 0.00 C ATOM 204 O ALA A 17 -2.452 0.401 -3.688 1.00 0.00 O ATOM 205 CB ALA A 17 -5.247 -0.418 -3.006 1.00 0.00 C ATOM 0 H ALA A 17 -4.474 0.038 -0.697 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.075 -2.075 -2.331 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.442 -0.849 -3.988 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.074 -0.653 -2.336 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.151 0.664 -3.097 1.00 0.00 H new ATOM 211 N LEU A 18 -2.206 -1.825 -3.903 1.00 0.00 N ATOM 212 CA LEU A 18 -1.086 -1.721 -4.833 1.00 0.00 C ATOM 213 C LEU A 18 -1.578 -1.437 -6.248 1.00 0.00 C ATOM 214 O LEU A 18 -1.897 -2.357 -7.002 1.00 0.00 O ATOM 215 CB LEU A 18 -0.263 -3.011 -4.816 1.00 0.00 C ATOM 216 CG LEU A 18 0.312 -3.422 -3.460 1.00 0.00 C ATOM 217 CD1 LEU A 18 1.084 -4.727 -3.581 1.00 0.00 C ATOM 218 CD2 LEU A 18 1.205 -2.322 -2.904 1.00 0.00 C ATOM 0 H LEU A 18 -2.481 -2.781 -3.679 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.456 -0.891 -4.514 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.890 -3.823 -5.184 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.562 -2.901 -5.520 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.516 -3.576 -2.767 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.486 -5.004 -2.606 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.417 -5.513 -3.935 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.903 -4.601 -4.289 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.605 -2.632 -1.939 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.027 -2.137 -3.595 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.623 -1.409 -2.779 1.00 0.00 H new ATOM 230 N SER A 19 -1.635 -0.158 -6.604 1.00 0.00 N ATOM 231 CA SER A 19 -2.089 0.248 -7.929 1.00 0.00 C ATOM 232 C SER A 19 -0.975 0.960 -8.690 1.00 0.00 C ATOM 233 O SER A 19 -1.235 1.805 -9.548 1.00 0.00 O ATOM 234 CB SER A 19 -3.310 1.163 -7.814 1.00 0.00 C ATOM 235 OG SER A 19 -4.412 0.475 -7.248 1.00 0.00 O ATOM 0 H SER A 19 -1.372 0.615 -5.993 1.00 0.00 H new ATOM 0 HA SER A 19 -2.367 -0.649 -8.482 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.063 2.028 -7.199 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.580 1.540 -8.801 1.00 0.00 H new ATOM 0 HG SER A 19 -5.179 1.082 -7.184 1.00 0.00 H new ATOM 241 N LEU A 20 0.267 0.612 -8.372 1.00 0.00 N ATOM 242 CA LEU A 20 1.422 1.217 -9.025 1.00 0.00 C ATOM 243 C LEU A 20 2.550 0.203 -9.184 1.00 0.00 C ATOM 244 O LEU A 20 2.579 -0.822 -8.503 1.00 0.00 O ATOM 245 CB LEU A 20 1.914 2.423 -8.222 1.00 0.00 C ATOM 246 CG LEU A 20 0.953 3.609 -8.137 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.353 4.539 -7.001 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.918 4.363 -9.458 1.00 0.00 C ATOM 0 H LEU A 20 0.500 -0.086 -7.666 1.00 0.00 H new ATOM 0 HA LEU A 20 1.115 1.550 -10.016 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.141 2.092 -7.209 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.849 2.770 -8.661 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.047 3.228 -7.933 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.658 5.377 -6.955 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.326 3.994 -6.058 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.362 4.913 -7.175 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.229 5.204 -9.379 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.916 4.733 -9.692 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.584 3.693 -10.250 1.00 0.00 H new ATOM 260 N PHE A 21 3.480 0.497 -10.086 1.00 0.00 N ATOM 261 CA PHE A 21 4.612 -0.388 -10.334 1.00 0.00 C ATOM 262 C PHE A 21 5.862 0.413 -10.690 1.00 0.00 C ATOM 263 O PHE A 21 5.788 1.418 -11.397 1.00 0.00 O ATOM 264 CB PHE A 21 4.283 -1.368 -11.462 1.00 0.00 C ATOM 265 CG PHE A 21 5.456 -2.202 -11.893 1.00 0.00 C ATOM 266 CD1 PHE A 21 6.315 -1.753 -12.884 1.00 0.00 C ATOM 267 CD2 PHE A 21 5.700 -3.434 -11.308 1.00 0.00 C ATOM 268 CE1 PHE A 21 7.394 -2.518 -13.283 1.00 0.00 C ATOM 269 CE2 PHE A 21 6.778 -4.204 -11.703 1.00 0.00 C ATOM 270 CZ PHE A 21 7.627 -3.744 -12.691 1.00 0.00 C ATOM 0 H PHE A 21 3.472 1.342 -10.658 1.00 0.00 H new ATOM 0 HA PHE A 21 4.809 -0.949 -9.420 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.479 -2.028 -11.136 1.00 0.00 H new ATOM 0 HB3 PHE A 21 3.910 -0.809 -12.320 1.00 0.00 H new ATOM 0 HD1 PHE A 21 6.139 -0.794 -13.349 1.00 0.00 H new ATOM 0 HD2 PHE A 21 5.040 -3.797 -10.534 1.00 0.00 H new ATOM 0 HE1 PHE A 21 8.055 -2.158 -14.057 1.00 0.00 H new ATOM 0 HE2 PHE A 21 6.956 -5.163 -11.240 1.00 0.00 H new ATOM 0 HZ PHE A 21 8.472 -4.342 -13.000 1.00 0.00 H new ATOM 280 N CYS A 22 7.008 -0.040 -10.193 1.00 0.00 N ATOM 281 CA CYS A 22 8.274 0.633 -10.456 1.00 0.00 C ATOM 282 C CYS A 22 9.096 -0.136 -11.487 1.00 0.00 C ATOM 283 O CYS A 22 9.171 -1.364 -11.445 1.00 0.00 O ATOM 284 CB CYS A 22 9.074 0.785 -9.161 1.00 0.00 C ATOM 285 SG CYS A 22 10.522 1.881 -9.305 1.00 0.00 S ATOM 0 H CYS A 22 7.086 -0.870 -9.606 1.00 0.00 H new ATOM 0 HA CYS A 22 8.054 1.622 -10.857 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.415 1.171 -8.383 1.00 0.00 H new ATOM 0 HB3 CYS A 22 9.408 -0.200 -8.835 1.00 0.00 H new ATOM 0 HG CYS A 22 10.778 2.416 -8.148 1.00 0.00 H new ATOM 290 N TYR A 23 9.709 0.595 -12.412 1.00 0.00 N ATOM 291 CA TYR A 23 10.522 -0.018 -13.455 1.00 0.00 C ATOM 292 C TYR A 23 11.944 -0.268 -12.960 1.00 0.00 C ATOM 293 O TYR A 23 12.397 -1.410 -12.892 1.00 0.00 O ATOM 294 CB TYR A 23 10.552 0.873 -14.698 1.00 0.00 C ATOM 295 CG TYR A 23 9.450 0.568 -15.687 1.00 0.00 C ATOM 296 CD1 TYR A 23 9.426 -0.635 -16.382 1.00 0.00 C ATOM 297 CD2 TYR A 23 8.432 1.484 -15.927 1.00 0.00 C ATOM 298 CE1 TYR A 23 8.421 -0.916 -17.287 1.00 0.00 C ATOM 299 CE2 TYR A 23 7.423 1.210 -16.830 1.00 0.00 C ATOM 300 CZ TYR A 23 7.422 0.009 -17.508 1.00 0.00 C ATOM 301 OH TYR A 23 6.419 -0.269 -18.408 1.00 0.00 O ATOM 0 H TYR A 23 9.658 1.613 -12.460 1.00 0.00 H new ATOM 0 HA TYR A 23 10.073 -0.977 -13.715 1.00 0.00 H new ATOM 0 HB2 TYR A 23 10.474 1.916 -14.390 1.00 0.00 H new ATOM 0 HB3 TYR A 23 11.516 0.759 -15.194 1.00 0.00 H new ATOM 0 HD1 TYR A 23 10.206 -1.362 -16.212 1.00 0.00 H new ATOM 0 HD2 TYR A 23 8.430 2.426 -15.398 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.417 -1.856 -17.819 1.00 0.00 H new ATOM 0 HE2 TYR A 23 6.639 1.932 -17.004 1.00 0.00 H new ATOM 0 HH TYR A 23 5.795 0.485 -18.445 1.00 0.00 H new ATOM 311 N GLU A 24 12.642 0.810 -12.616 1.00 0.00 N ATOM 312 CA GLU A 24 14.012 0.709 -12.128 1.00 0.00 C ATOM 313 C GLU A 24 14.139 -0.404 -11.091 1.00 0.00 C ATOM 314 O GLU A 24 14.958 -1.312 -11.236 1.00 0.00 O ATOM 315 CB GLU A 24 14.461 2.040 -11.521 1.00 0.00 C ATOM 316 CG GLU A 24 15.084 2.989 -12.530 1.00 0.00 C ATOM 317 CD GLU A 24 14.050 3.822 -13.263 1.00 0.00 C ATOM 318 OE1 GLU A 24 13.279 3.245 -14.058 1.00 0.00 O ATOM 319 OE2 GLU A 24 14.012 5.051 -13.042 1.00 0.00 O ATOM 0 H GLU A 24 12.281 1.763 -12.666 1.00 0.00 H new ATOM 0 HA GLU A 24 14.655 0.469 -12.975 1.00 0.00 H new ATOM 0 HB2 GLU A 24 13.602 2.527 -11.059 1.00 0.00 H new ATOM 0 HB3 GLU A 24 15.181 1.843 -10.727 1.00 0.00 H new ATOM 0 HG2 GLU A 24 15.782 3.651 -12.018 1.00 0.00 H new ATOM 0 HG3 GLU A 24 15.662 2.415 -13.254 1.00 0.00 H new ATOM 326 N ASP A 25 13.324 -0.326 -10.045 1.00 0.00 N ATOM 327 CA ASP A 25 13.344 -1.326 -8.984 1.00 0.00 C ATOM 328 C ASP A 25 12.717 -2.634 -9.457 1.00 0.00 C ATOM 329 O ASP A 25 13.092 -3.713 -9.001 1.00 0.00 O ATOM 330 CB ASP A 25 12.602 -0.807 -7.751 1.00 0.00 C ATOM 331 CG ASP A 25 13.470 0.086 -6.887 1.00 0.00 C ATOM 332 OD1 ASP A 25 14.460 -0.419 -6.319 1.00 0.00 O ATOM 333 OD2 ASP A 25 13.158 1.291 -6.777 1.00 0.00 O ATOM 0 H ASP A 25 12.641 0.419 -9.909 1.00 0.00 H new ATOM 0 HA ASP A 25 14.384 -1.518 -8.719 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.719 -0.253 -8.069 1.00 0.00 H new ATOM 0 HB3 ASP A 25 12.252 -1.652 -7.158 1.00 0.00 H new ATOM 338 N GLN A 26 11.759 -2.527 -10.373 1.00 0.00 N ATOM 339 CA GLN A 26 11.079 -3.702 -10.906 1.00 0.00 C ATOM 340 C GLN A 26 10.198 -4.350 -9.844 1.00 0.00 C ATOM 341 O GLN A 26 10.020 -5.567 -9.830 1.00 0.00 O ATOM 342 CB GLN A 26 12.100 -4.716 -11.427 1.00 0.00 C ATOM 343 CG GLN A 26 11.586 -5.556 -12.585 1.00 0.00 C ATOM 344 CD GLN A 26 11.873 -4.928 -13.934 1.00 0.00 C ATOM 345 OE1 GLN A 26 12.875 -5.241 -14.578 1.00 0.00 O ATOM 346 NE2 GLN A 26 10.992 -4.036 -14.371 1.00 0.00 N ATOM 0 H GLN A 26 11.437 -1.640 -10.761 1.00 0.00 H new ATOM 0 HA GLN A 26 10.444 -3.380 -11.731 1.00 0.00 H new ATOM 0 HB2 GLN A 26 12.998 -4.185 -11.744 1.00 0.00 H new ATOM 0 HB3 GLN A 26 12.392 -5.377 -10.611 1.00 0.00 H new ATOM 0 HG2 GLN A 26 12.044 -6.544 -12.544 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.511 -5.699 -12.476 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.175 -3.806 -13.805 1.00 0.00 H new ATOM 0 HE22 GLN A 26 11.132 -3.581 -15.273 1.00 0.00 H new ATOM 355 N GLU A 27 9.649 -3.527 -8.956 1.00 0.00 N ATOM 356 CA GLU A 27 8.786 -4.022 -7.889 1.00 0.00 C ATOM 357 C GLU A 27 7.504 -3.199 -7.800 1.00 0.00 C ATOM 358 O GLU A 27 7.487 -2.018 -8.146 1.00 0.00 O ATOM 359 CB GLU A 27 9.524 -3.984 -6.548 1.00 0.00 C ATOM 360 CG GLU A 27 9.863 -2.579 -6.080 1.00 0.00 C ATOM 361 CD GLU A 27 11.041 -2.551 -5.126 1.00 0.00 C ATOM 362 OE1 GLU A 27 12.017 -3.292 -5.367 1.00 0.00 O ATOM 363 OE2 GLU A 27 10.988 -1.788 -4.138 1.00 0.00 O ATOM 0 H GLU A 27 9.786 -2.516 -8.954 1.00 0.00 H new ATOM 0 HA GLU A 27 8.519 -5.053 -8.120 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.910 -4.472 -5.791 1.00 0.00 H new ATOM 0 HB3 GLU A 27 10.444 -4.562 -6.633 1.00 0.00 H new ATOM 0 HG2 GLU A 27 10.086 -1.956 -6.946 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.992 -2.143 -5.590 1.00 0.00 H new ATOM 370 N ALA A 28 6.433 -3.832 -7.333 1.00 0.00 N ATOM 371 CA ALA A 28 5.147 -3.160 -7.197 1.00 0.00 C ATOM 372 C ALA A 28 5.076 -2.369 -5.895 1.00 0.00 C ATOM 373 O ALA A 28 5.371 -2.894 -4.821 1.00 0.00 O ATOM 374 CB ALA A 28 4.013 -4.171 -7.265 1.00 0.00 C ATOM 0 H ALA A 28 6.431 -4.810 -7.042 1.00 0.00 H new ATOM 0 HA ALA A 28 5.043 -2.458 -8.024 1.00 0.00 H new ATOM 0 HB1 ALA A 28 3.059 -3.655 -7.162 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.044 -4.689 -8.224 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.123 -4.895 -6.458 1.00 0.00 H new ATOM 380 N VAL A 29 4.683 -1.103 -5.997 1.00 0.00 N ATOM 381 CA VAL A 29 4.573 -0.240 -4.828 1.00 0.00 C ATOM 382 C VAL A 29 3.137 0.230 -4.624 1.00 0.00 C ATOM 383 O VAL A 29 2.245 -0.110 -5.403 1.00 0.00 O ATOM 384 CB VAL A 29 5.491 0.991 -4.950 1.00 0.00 C ATOM 385 CG1 VAL A 29 6.953 0.575 -4.879 1.00 0.00 C ATOM 386 CG2 VAL A 29 5.204 1.743 -6.240 1.00 0.00 C ATOM 0 H VAL A 29 4.436 -0.653 -6.878 1.00 0.00 H new ATOM 0 HA VAL A 29 4.884 -0.833 -3.968 1.00 0.00 H new ATOM 0 HB VAL A 29 5.287 1.660 -4.114 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.587 1.457 -4.967 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.145 0.083 -3.925 1.00 0.00 H new ATOM 0 HG13 VAL A 29 7.175 -0.114 -5.694 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.861 2.610 -6.310 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.379 1.085 -7.091 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.166 2.074 -6.245 1.00 0.00 H new ATOM 396 N CYS A 30 2.920 1.013 -3.573 1.00 0.00 N ATOM 397 CA CYS A 30 1.592 1.530 -3.266 1.00 0.00 C ATOM 398 C CYS A 30 1.562 3.052 -3.374 1.00 0.00 C ATOM 399 O CYS A 30 2.552 3.678 -3.758 1.00 0.00 O ATOM 400 CB CYS A 30 1.166 1.100 -1.861 1.00 0.00 C ATOM 401 SG CYS A 30 1.994 2.014 -0.520 1.00 0.00 S ATOM 0 H CYS A 30 3.647 1.304 -2.919 1.00 0.00 H new ATOM 0 HA CYS A 30 0.893 1.117 -3.993 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.088 1.231 -1.764 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.370 0.036 -1.741 1.00 0.00 H new ATOM 0 HG CYS A 30 3.283 1.923 -0.664 1.00 0.00 H new ATOM 406 N LEU A 31 0.422 3.642 -3.033 1.00 0.00 N ATOM 407 CA LEU A 31 0.263 5.091 -3.091 1.00 0.00 C ATOM 408 C LEU A 31 1.324 5.790 -2.247 1.00 0.00 C ATOM 409 O LEU A 31 2.171 6.513 -2.772 1.00 0.00 O ATOM 410 CB LEU A 31 -1.133 5.490 -2.609 1.00 0.00 C ATOM 411 CG LEU A 31 -2.215 5.580 -3.685 1.00 0.00 C ATOM 412 CD1 LEU A 31 -1.900 6.698 -4.667 1.00 0.00 C ATOM 413 CD2 LEU A 31 -2.354 4.251 -4.414 1.00 0.00 C ATOM 0 H LEU A 31 -0.406 3.140 -2.713 1.00 0.00 H new ATOM 0 HA LEU A 31 0.386 5.404 -4.128 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.456 4.769 -1.857 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.061 6.458 -2.113 1.00 0.00 H new ATOM 0 HG LEU A 31 -3.164 5.807 -3.200 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.681 6.747 -5.426 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -1.852 7.648 -4.134 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -0.941 6.502 -5.146 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.129 4.333 -5.176 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -1.406 3.994 -4.886 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.627 3.472 -3.702 1.00 0.00 H new ATOM 425 N ILE A 32 1.274 5.566 -0.938 1.00 0.00 N ATOM 426 CA ILE A 32 2.233 6.171 -0.023 1.00 0.00 C ATOM 427 C ILE A 32 3.658 6.030 -0.547 1.00 0.00 C ATOM 428 O ILE A 32 4.392 7.013 -0.654 1.00 0.00 O ATOM 429 CB ILE A 32 2.149 5.540 1.379 1.00 0.00 C ATOM 430 CG1 ILE A 32 0.689 5.422 1.823 1.00 0.00 C ATOM 431 CG2 ILE A 32 2.947 6.362 2.380 1.00 0.00 C ATOM 432 CD1 ILE A 32 -0.123 6.672 1.566 1.00 0.00 C ATOM 0 H ILE A 32 0.579 4.970 -0.488 1.00 0.00 H new ATOM 0 HA ILE A 32 1.977 7.228 0.047 1.00 0.00 H new ATOM 0 HB ILE A 32 2.579 4.539 1.336 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.226 4.584 1.302 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.659 5.191 2.888 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.877 5.902 3.366 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.991 6.399 2.070 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.545 7.374 2.422 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.147 6.517 1.905 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.316 7.509 2.109 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.124 6.892 0.498 1.00 0.00 H new ATOM 444 N CYS A 33 4.043 4.802 -0.874 1.00 0.00 N ATOM 445 CA CYS A 33 5.379 4.530 -1.389 1.00 0.00 C ATOM 446 C CYS A 33 5.764 5.543 -2.465 1.00 0.00 C ATOM 447 O CYS A 33 6.812 6.182 -2.384 1.00 0.00 O ATOM 448 CB CYS A 33 5.451 3.112 -1.959 1.00 0.00 C ATOM 449 SG CYS A 33 5.814 1.830 -0.718 1.00 0.00 S ATOM 0 H CYS A 33 3.448 3.978 -0.791 1.00 0.00 H new ATOM 0 HA CYS A 33 6.084 4.618 -0.562 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.502 2.877 -2.442 1.00 0.00 H new ATOM 0 HB3 CYS A 33 6.218 3.081 -2.733 1.00 0.00 H new ATOM 0 HG CYS A 33 5.852 0.666 -1.295 1.00 0.00 H new ATOM 454 N ALA A 34 4.907 5.683 -3.471 1.00 0.00 N ATOM 455 CA ALA A 34 5.155 6.618 -4.561 1.00 0.00 C ATOM 456 C ALA A 34 5.555 7.990 -4.027 1.00 0.00 C ATOM 457 O ALA A 34 6.601 8.527 -4.391 1.00 0.00 O ATOM 458 CB ALA A 34 3.924 6.733 -5.448 1.00 0.00 C ATOM 0 H ALA A 34 4.035 5.161 -3.554 1.00 0.00 H new ATOM 0 HA ALA A 34 5.983 6.233 -5.156 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.123 7.435 -6.258 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.684 5.755 -5.866 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.082 7.092 -4.857 1.00 0.00 H new ATOM 464 N ILE A 35 4.715 8.551 -3.163 1.00 0.00 N ATOM 465 CA ILE A 35 4.983 9.860 -2.580 1.00 0.00 C ATOM 466 C ILE A 35 5.636 9.727 -1.209 1.00 0.00 C ATOM 467 O ILE A 35 5.342 10.494 -0.292 1.00 0.00 O ATOM 468 CB ILE A 35 3.692 10.689 -2.443 1.00 0.00 C ATOM 469 CG1 ILE A 35 2.684 9.960 -1.552 1.00 0.00 C ATOM 470 CG2 ILE A 35 3.092 10.966 -3.813 1.00 0.00 C ATOM 471 CD1 ILE A 35 1.510 10.820 -1.139 1.00 0.00 C ATOM 0 H ILE A 35 3.844 8.120 -2.852 1.00 0.00 H new ATOM 0 HA ILE A 35 5.666 10.374 -3.257 1.00 0.00 H new ATOM 0 HB ILE A 35 3.938 11.643 -1.976 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.313 9.082 -2.080 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.194 9.602 -0.658 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.180 11.553 -3.699 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.808 11.522 -4.418 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.857 10.022 -4.305 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.837 10.238 -0.509 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.871 11.685 -0.583 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.976 11.157 -2.027 1.00 0.00 H new ATOM 483 N SER A 36 6.527 8.749 -1.076 1.00 0.00 N ATOM 484 CA SER A 36 7.222 8.514 0.184 1.00 0.00 C ATOM 485 C SER A 36 8.718 8.778 0.037 1.00 0.00 C ATOM 486 O SER A 36 9.546 8.023 0.548 1.00 0.00 O ATOM 487 CB SER A 36 6.990 7.079 0.659 1.00 0.00 C ATOM 488 OG SER A 36 5.857 6.999 1.507 1.00 0.00 O ATOM 0 H SER A 36 6.784 8.107 -1.826 1.00 0.00 H new ATOM 0 HA SER A 36 6.820 9.204 0.926 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.850 6.426 -0.202 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.872 6.722 1.191 1.00 0.00 H new ATOM 0 HG SER A 36 5.074 7.360 1.041 1.00 0.00 H new ATOM 494 N HIS A 37 9.056 9.854 -0.665 1.00 0.00 N ATOM 495 CA HIS A 37 10.452 10.219 -0.880 1.00 0.00 C ATOM 496 C HIS A 37 11.304 8.979 -1.138 1.00 0.00 C ATOM 497 O HIS A 37 12.439 8.885 -0.671 1.00 0.00 O ATOM 498 CB HIS A 37 10.994 10.982 0.328 1.00 0.00 C ATOM 499 CG HIS A 37 12.100 11.933 -0.010 1.00 0.00 C ATOM 500 ND1 HIS A 37 13.094 12.279 0.880 1.00 0.00 N ATOM 501 CD2 HIS A 37 12.366 12.612 -1.151 1.00 0.00 C ATOM 502 CE1 HIS A 37 13.923 13.130 0.302 1.00 0.00 C ATOM 503 NE2 HIS A 37 13.504 13.348 -0.931 1.00 0.00 N ATOM 0 H HIS A 37 8.383 10.489 -1.095 1.00 0.00 H new ATOM 0 HA HIS A 37 10.502 10.862 -1.758 1.00 0.00 H new ATOM 0 HB2 HIS A 37 10.179 11.537 0.792 1.00 0.00 H new ATOM 0 HB3 HIS A 37 11.355 10.267 1.067 1.00 0.00 H new ATOM 0 HD2 HIS A 37 11.790 12.580 -2.064 1.00 0.00 H new ATOM 0 HE1 HIS A 37 14.795 13.572 0.760 1.00 0.00 H new ATOM 0 HE2 HIS A 37 13.953 13.963 -1.610 1.00 0.00 H new ATOM 511 N THR A 38 10.748 8.029 -1.884 1.00 0.00 N ATOM 512 CA THR A 38 11.455 6.795 -2.201 1.00 0.00 C ATOM 513 C THR A 38 11.426 6.515 -3.699 1.00 0.00 C ATOM 514 O THR A 38 12.468 6.460 -4.352 1.00 0.00 O ATOM 515 CB THR A 38 10.851 5.593 -1.453 1.00 0.00 C ATOM 516 OG1 THR A 38 10.887 5.826 -0.040 1.00 0.00 O ATOM 517 CG2 THR A 38 11.608 4.315 -1.780 1.00 0.00 C ATOM 0 H THR A 38 9.810 8.091 -2.280 1.00 0.00 H new ATOM 0 HA THR A 38 12.488 6.931 -1.879 1.00 0.00 H new ATOM 0 HB THR A 38 9.816 5.476 -1.776 1.00 0.00 H new ATOM 0 HG1 THR A 38 10.110 6.362 0.223 1.00 0.00 H new ATOM 0 HG21 THR A 38 11.163 3.480 -1.240 1.00 0.00 H new ATOM 0 HG22 THR A 38 11.554 4.124 -2.852 1.00 0.00 H new ATOM 0 HG23 THR A 38 12.651 4.424 -1.483 1.00 0.00 H new ATOM 525 N HIS A 39 10.224 6.338 -4.240 1.00 0.00 N ATOM 526 CA HIS A 39 10.059 6.064 -5.663 1.00 0.00 C ATOM 527 C HIS A 39 9.528 7.293 -6.395 1.00 0.00 C ATOM 528 O HIS A 39 8.668 7.183 -7.269 1.00 0.00 O ATOM 529 CB HIS A 39 9.109 4.883 -5.869 1.00 0.00 C ATOM 530 CG HIS A 39 9.555 3.629 -5.182 1.00 0.00 C ATOM 531 ND1 HIS A 39 10.381 2.699 -5.776 1.00 0.00 N ATOM 532 CD2 HIS A 39 9.285 3.155 -3.943 1.00 0.00 C ATOM 533 CE1 HIS A 39 10.599 1.705 -4.932 1.00 0.00 C ATOM 534 NE2 HIS A 39 9.946 1.958 -3.813 1.00 0.00 N ATOM 0 H HIS A 39 9.351 6.379 -3.714 1.00 0.00 H new ATOM 0 HA HIS A 39 11.036 5.812 -6.075 1.00 0.00 H new ATOM 0 HB2 HIS A 39 8.119 5.156 -5.503 1.00 0.00 H new ATOM 0 HB3 HIS A 39 9.012 4.688 -6.937 1.00 0.00 H new ATOM 0 HD2 HIS A 39 8.666 3.629 -3.196 1.00 0.00 H new ATOM 0 HE1 HIS A 39 11.208 0.834 -5.125 1.00 0.00 H new ATOM 0 HE2 HIS A 39 9.934 1.361 -2.986 1.00 0.00 H new ATOM 542 N ARG A 40 10.045 8.462 -6.031 1.00 0.00 N ATOM 543 CA ARG A 40 9.622 9.711 -6.651 1.00 0.00 C ATOM 544 C ARG A 40 10.367 9.947 -7.962 1.00 0.00 C ATOM 545 O ARG A 40 9.765 10.302 -8.974 1.00 0.00 O ATOM 546 CB ARG A 40 9.859 10.884 -5.699 1.00 0.00 C ATOM 547 CG ARG A 40 9.058 12.127 -6.052 1.00 0.00 C ATOM 548 CD ARG A 40 8.964 13.083 -4.873 1.00 0.00 C ATOM 549 NE ARG A 40 8.860 14.474 -5.303 1.00 0.00 N ATOM 550 CZ ARG A 40 7.721 15.044 -5.680 1.00 0.00 C ATOM 551 NH1 ARG A 40 6.594 14.345 -5.679 1.00 0.00 N ATOM 552 NH2 ARG A 40 7.707 16.316 -6.059 1.00 0.00 N ATOM 0 H ARG A 40 10.758 8.570 -5.309 1.00 0.00 H new ATOM 0 HA ARG A 40 8.556 9.637 -6.867 1.00 0.00 H new ATOM 0 HB2 ARG A 40 9.606 10.575 -4.685 1.00 0.00 H new ATOM 0 HB3 ARG A 40 10.920 11.133 -5.700 1.00 0.00 H new ATOM 0 HG2 ARG A 40 9.525 12.634 -6.897 1.00 0.00 H new ATOM 0 HG3 ARG A 40 8.056 11.838 -6.368 1.00 0.00 H new ATOM 0 HD2 ARG A 40 8.096 12.825 -4.266 1.00 0.00 H new ATOM 0 HD3 ARG A 40 9.843 12.964 -4.239 1.00 0.00 H new ATOM 0 HE ARG A 40 9.709 15.040 -5.315 1.00 0.00 H new ATOM 0 HH11 ARG A 40 6.601 13.367 -5.388 1.00 0.00 H new ATOM 0 HH12 ARG A 40 5.721 14.785 -5.969 1.00 0.00 H new ATOM 0 HH21 ARG A 40 8.572 16.857 -6.061 1.00 0.00 H new ATOM 0 HH22 ARG A 40 6.832 16.752 -6.348 1.00 0.00 H new ATOM 566 N ALA A 41 11.681 9.748 -7.933 1.00 0.00 N ATOM 567 CA ALA A 41 12.508 9.938 -9.118 1.00 0.00 C ATOM 568 C ALA A 41 12.358 8.769 -10.086 1.00 0.00 C ATOM 569 O ALA A 41 12.305 8.958 -11.301 1.00 0.00 O ATOM 570 CB ALA A 41 13.966 10.113 -8.721 1.00 0.00 C ATOM 0 H ALA A 41 12.195 9.455 -7.102 1.00 0.00 H new ATOM 0 HA ALA A 41 12.170 10.841 -9.626 1.00 0.00 H new ATOM 0 HB1 ALA A 41 14.572 10.254 -9.616 1.00 0.00 H new ATOM 0 HB2 ALA A 41 14.065 10.985 -8.075 1.00 0.00 H new ATOM 0 HB3 ALA A 41 14.307 9.226 -8.188 1.00 0.00 H new ATOM 576 N HIS A 42 12.290 7.559 -9.539 1.00 0.00 N ATOM 577 CA HIS A 42 12.146 6.358 -10.354 1.00 0.00 C ATOM 578 C HIS A 42 11.008 6.517 -11.358 1.00 0.00 C ATOM 579 O HIS A 42 10.357 7.561 -11.416 1.00 0.00 O ATOM 580 CB HIS A 42 11.891 5.140 -9.466 1.00 0.00 C ATOM 581 CG HIS A 42 13.111 4.663 -8.740 1.00 0.00 C ATOM 582 ND1 HIS A 42 13.055 3.871 -7.613 1.00 0.00 N ATOM 583 CD2 HIS A 42 14.426 4.868 -8.988 1.00 0.00 C ATOM 584 CE1 HIS A 42 14.282 3.611 -7.198 1.00 0.00 C ATOM 585 NE2 HIS A 42 15.133 4.205 -8.016 1.00 0.00 N ATOM 0 H HIS A 42 12.332 7.385 -8.535 1.00 0.00 H new ATOM 0 HA HIS A 42 13.075 6.209 -10.904 1.00 0.00 H new ATOM 0 HB2 HIS A 42 11.118 5.387 -8.738 1.00 0.00 H new ATOM 0 HB3 HIS A 42 11.503 4.328 -10.080 1.00 0.00 H new ATOM 0 HD1 HIS A 42 12.199 3.538 -7.169 1.00 0.00 H new ATOM 0 HD2 HIS A 42 14.842 5.446 -9.800 1.00 0.00 H new ATOM 0 HE1 HIS A 42 14.545 3.015 -6.337 1.00 0.00 H new ATOM 593 N THR A 43 10.773 5.474 -12.149 1.00 0.00 N ATOM 594 CA THR A 43 9.716 5.498 -13.152 1.00 0.00 C ATOM 595 C THR A 43 8.522 4.658 -12.712 1.00 0.00 C ATOM 596 O THR A 43 8.422 3.479 -13.051 1.00 0.00 O ATOM 597 CB THR A 43 10.220 4.981 -14.512 1.00 0.00 C ATOM 598 OG1 THR A 43 11.476 5.590 -14.833 1.00 0.00 O ATOM 599 CG2 THR A 43 9.212 5.278 -15.612 1.00 0.00 C ATOM 0 H THR A 43 11.301 4.602 -12.114 1.00 0.00 H new ATOM 0 HA THR A 43 9.406 6.537 -13.260 1.00 0.00 H new ATOM 0 HB THR A 43 10.348 3.901 -14.440 1.00 0.00 H new ATOM 0 HG1 THR A 43 12.192 4.927 -14.747 1.00 0.00 H new ATOM 0 HG21 THR A 43 9.590 4.903 -16.563 1.00 0.00 H new ATOM 0 HG22 THR A 43 8.266 4.789 -15.380 1.00 0.00 H new ATOM 0 HG23 THR A 43 9.057 6.355 -15.682 1.00 0.00 H new ATOM 607 N VAL A 44 7.617 5.273 -11.957 1.00 0.00 N ATOM 608 CA VAL A 44 6.428 4.582 -11.473 1.00 0.00 C ATOM 609 C VAL A 44 5.308 4.626 -12.506 1.00 0.00 C ATOM 610 O VAL A 44 5.118 5.633 -13.188 1.00 0.00 O ATOM 611 CB VAL A 44 5.921 5.195 -10.154 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.677 4.465 -9.669 1.00 0.00 C ATOM 613 CG2 VAL A 44 7.014 5.163 -9.097 1.00 0.00 C ATOM 0 H VAL A 44 7.685 6.249 -11.667 1.00 0.00 H new ATOM 0 HA VAL A 44 6.714 3.545 -11.296 1.00 0.00 H new ATOM 0 HB VAL A 44 5.654 6.236 -10.336 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.333 4.912 -8.736 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.892 4.545 -10.421 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.914 3.414 -9.502 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.638 5.600 -8.172 1.00 0.00 H new ATOM 0 HG22 VAL A 44 7.314 4.131 -8.915 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.874 5.735 -9.445 1.00 0.00 H new ATOM 623 N VAL A 45 4.568 3.528 -12.615 1.00 0.00 N ATOM 624 CA VAL A 45 3.464 3.441 -13.564 1.00 0.00 C ATOM 625 C VAL A 45 2.206 2.898 -12.895 1.00 0.00 C ATOM 626 O VAL A 45 2.262 2.034 -12.020 1.00 0.00 O ATOM 627 CB VAL A 45 3.823 2.543 -14.763 1.00 0.00 C ATOM 628 CG1 VAL A 45 5.077 3.055 -15.456 1.00 0.00 C ATOM 629 CG2 VAL A 45 4.004 1.101 -14.312 1.00 0.00 C ATOM 0 H VAL A 45 4.713 2.686 -12.058 1.00 0.00 H new ATOM 0 HA VAL A 45 3.274 4.453 -13.922 1.00 0.00 H new ATOM 0 HB VAL A 45 3.002 2.576 -15.479 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.316 2.409 -16.301 1.00 0.00 H new ATOM 0 HG12 VAL A 45 4.906 4.071 -15.813 1.00 0.00 H new ATOM 0 HG13 VAL A 45 5.909 3.053 -14.751 1.00 0.00 H new ATOM 0 HG21 VAL A 45 4.257 0.480 -15.171 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.807 1.048 -13.577 1.00 0.00 H new ATOM 0 HG23 VAL A 45 3.078 0.741 -13.864 1.00 0.00 H new ATOM 639 N PRO A 46 1.042 3.415 -13.317 1.00 0.00 N ATOM 640 CA PRO A 46 -0.253 2.996 -12.773 1.00 0.00 C ATOM 641 C PRO A 46 -0.622 1.575 -13.185 1.00 0.00 C ATOM 642 O PRO A 46 -0.500 1.204 -14.353 1.00 0.00 O ATOM 643 CB PRO A 46 -1.235 4.001 -13.380 1.00 0.00 C ATOM 644 CG PRO A 46 -0.577 4.462 -14.635 1.00 0.00 C ATOM 645 CD PRO A 46 0.901 4.448 -14.357 1.00 0.00 C ATOM 0 HA PRO A 46 -0.253 2.985 -11.683 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -2.200 3.537 -13.586 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -1.420 4.833 -12.701 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -0.823 3.805 -15.469 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -0.913 5.462 -14.907 1.00 0.00 H new ATOM 0 HD2 PRO A 46 1.476 4.201 -15.250 1.00 0.00 H new ATOM 0 HD3 PRO A 46 1.254 5.419 -14.010 1.00 0.00 H new ATOM 653 N LEU A 47 -1.074 0.782 -12.219 1.00 0.00 N ATOM 654 CA LEU A 47 -1.462 -0.599 -12.482 1.00 0.00 C ATOM 655 C LEU A 47 -2.979 -0.729 -12.583 1.00 0.00 C ATOM 656 O LEU A 47 -3.553 -1.742 -12.184 1.00 0.00 O ATOM 657 CB LEU A 47 -0.933 -1.517 -11.378 1.00 0.00 C ATOM 658 CG LEU A 47 0.572 -1.786 -11.394 1.00 0.00 C ATOM 659 CD1 LEU A 47 0.952 -2.759 -10.288 1.00 0.00 C ATOM 660 CD2 LEU A 47 1.003 -2.324 -12.751 1.00 0.00 C ATOM 0 H LEU A 47 -1.181 1.072 -11.247 1.00 0.00 H new ATOM 0 HA LEU A 47 -1.026 -0.898 -13.435 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.194 -1.080 -10.414 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.454 -2.472 -11.447 1.00 0.00 H new ATOM 0 HG LEU A 47 1.092 -0.845 -11.216 1.00 0.00 H new ATOM 0 HD11 LEU A 47 2.027 -2.939 -10.315 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.679 -2.336 -9.321 1.00 0.00 H new ATOM 0 HD13 LEU A 47 0.423 -3.701 -10.434 1.00 0.00 H new ATOM 0 HD21 LEU A 47 2.077 -2.510 -12.744 1.00 0.00 H new ATOM 0 HD22 LEU A 47 0.475 -3.255 -12.958 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.766 -1.593 -13.524 1.00 0.00 H new