USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=12 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 -155:sc= -1.17 USER MOD Set 1.2: A 14 HIS : no HD1:sc= -5.99! C(o=-8!,f=-7.9!) USER MOD Set 1.3: A 30 CYS SG : rot -106:sc= -0.0239 USER MOD Set 1.4: A 33 CYS SG : rot 77:sc= -0.847 USER MOD Set 2.1: A 22 CYS SG : rot -160:sc= 1.48 USER MOD Set 2.2: A 39 HIS : no HE2:sc= -2.01 K(o=-0.94,f=-0.081) USER MOD Set 2.3: A 42 HIS : no HE2:sc= -0.409 K(o=-0.94,f=-0.11) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.082) USER MOD Single : A 15 HIS : no HD1:sc= -2.08 K(o=-2.1,f=-0.43) USER MOD Single : A 19 SER OG : rot -53:sc= 0.0838 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0.259 K(o=0.26,f=-0.27) USER MOD Single : A 36 SER OG : rot 62:sc= 0.674 USER MOD Single : A 37 HIS : no HD1:sc= -0.0816 X(o=-0.082,f=-0.096) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N SER A 9 -4.786 -6.769 -3.540 1.00 0.00 N ATOM 82 CA SER A 9 -3.372 -6.535 -3.270 1.00 0.00 C ATOM 83 C SER A 9 -3.189 -5.368 -2.304 1.00 0.00 C ATOM 84 O SER A 9 -3.911 -4.372 -2.371 1.00 0.00 O ATOM 85 CB SER A 9 -2.622 -6.255 -4.574 1.00 0.00 C ATOM 86 OG SER A 9 -2.204 -7.461 -5.191 1.00 0.00 O ATOM 0 HA SER A 9 -2.962 -7.433 -2.809 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.266 -5.698 -5.255 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.755 -5.627 -4.371 1.00 0.00 H new ATOM 0 HG SER A 9 -1.729 -7.255 -6.023 1.00 0.00 H new ATOM 92 N LEU A 10 -2.220 -5.499 -1.406 1.00 0.00 N ATOM 93 CA LEU A 10 -1.940 -4.456 -0.425 1.00 0.00 C ATOM 94 C LEU A 10 -0.463 -4.448 -0.045 1.00 0.00 C ATOM 95 O LEU A 10 0.152 -5.501 0.126 1.00 0.00 O ATOM 96 CB LEU A 10 -2.798 -4.662 0.825 1.00 0.00 C ATOM 97 CG LEU A 10 -4.309 -4.732 0.598 1.00 0.00 C ATOM 98 CD1 LEU A 10 -5.002 -5.341 1.807 1.00 0.00 C ATOM 99 CD2 LEU A 10 -4.869 -3.349 0.300 1.00 0.00 C ATOM 0 H LEU A 10 -1.615 -6.317 -1.336 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.186 -3.494 -0.874 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.481 -5.585 1.311 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.593 -3.848 1.520 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.498 -5.371 -0.264 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.076 -5.383 1.628 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.622 -6.349 1.974 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.805 -4.728 2.687 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.945 -3.419 0.141 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.668 -2.686 1.142 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.395 -2.950 -0.597 1.00 0.00 H new ATOM 111 N CYS A 11 0.102 -3.252 0.087 1.00 0.00 N ATOM 112 CA CYS A 11 1.506 -3.105 0.448 1.00 0.00 C ATOM 113 C CYS A 11 1.807 -3.816 1.765 1.00 0.00 C ATOM 114 O CYS A 11 1.075 -3.693 2.747 1.00 0.00 O ATOM 115 CB CYS A 11 1.873 -1.624 0.561 1.00 0.00 C ATOM 116 SG CYS A 11 3.648 -1.278 0.339 1.00 0.00 S ATOM 0 H CYS A 11 -0.392 -2.370 -0.051 1.00 0.00 H new ATOM 0 HA CYS A 11 2.107 -3.563 -0.338 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.309 -1.063 -0.184 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.562 -1.257 1.539 1.00 0.00 H new ATOM 0 HG CYS A 11 3.953 -0.169 0.944 1.00 0.00 H new ATOM 121 N PRO A 12 2.910 -4.578 1.786 1.00 0.00 N ATOM 122 CA PRO A 12 3.334 -5.324 2.975 1.00 0.00 C ATOM 123 C PRO A 12 3.827 -4.407 4.089 1.00 0.00 C ATOM 124 O PRO A 12 4.193 -4.869 5.169 1.00 0.00 O ATOM 125 CB PRO A 12 4.478 -6.198 2.457 1.00 0.00 C ATOM 126 CG PRO A 12 5.010 -5.464 1.274 1.00 0.00 C ATOM 127 CD PRO A 12 3.829 -4.771 0.652 1.00 0.00 C ATOM 0 HA PRO A 12 2.513 -5.890 3.415 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.247 -6.334 3.217 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.124 -7.191 2.180 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.773 -4.744 1.572 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.477 -6.149 0.567 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.113 -3.821 0.199 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.376 -5.376 -0.134 1.00 0.00 H new ATOM 135 N GLN A 13 3.834 -3.105 3.819 1.00 0.00 N ATOM 136 CA GLN A 13 4.283 -2.124 4.799 1.00 0.00 C ATOM 137 C GLN A 13 3.197 -1.087 5.068 1.00 0.00 C ATOM 138 O GLN A 13 2.996 -0.665 6.207 1.00 0.00 O ATOM 139 CB GLN A 13 5.557 -1.432 4.313 1.00 0.00 C ATOM 140 CG GLN A 13 6.488 -1.010 5.438 1.00 0.00 C ATOM 141 CD GLN A 13 6.185 0.383 5.954 1.00 0.00 C ATOM 142 OE1 GLN A 13 5.480 0.549 6.950 1.00 0.00 O ATOM 143 NE2 GLN A 13 6.719 1.394 5.278 1.00 0.00 N ATOM 0 H GLN A 13 3.534 -2.706 2.930 1.00 0.00 H new ATOM 0 HA GLN A 13 4.497 -2.649 5.730 1.00 0.00 H new ATOM 0 HB2 GLN A 13 6.092 -2.104 3.643 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.283 -0.553 3.730 1.00 0.00 H new ATOM 0 HG2 GLN A 13 6.407 -1.723 6.258 1.00 0.00 H new ATOM 0 HG3 GLN A 13 7.519 -1.046 5.085 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.297 1.210 4.458 1.00 0.00 H new ATOM 0 HE22 GLN A 13 6.551 2.354 5.579 1.00 0.00 H new ATOM 152 N HIS A 14 2.501 -0.680 4.012 1.00 0.00 N ATOM 153 CA HIS A 14 1.435 0.308 4.134 1.00 0.00 C ATOM 154 C HIS A 14 0.067 -0.367 4.148 1.00 0.00 C ATOM 155 O HIS A 14 -0.914 0.202 4.629 1.00 0.00 O ATOM 156 CB HIS A 14 1.508 1.314 2.985 1.00 0.00 C ATOM 157 CG HIS A 14 2.769 2.122 2.976 1.00 0.00 C ATOM 158 ND1 HIS A 14 3.857 1.811 2.187 1.00 0.00 N ATOM 159 CD2 HIS A 14 3.111 3.237 3.663 1.00 0.00 C ATOM 160 CE1 HIS A 14 4.814 2.698 2.392 1.00 0.00 C ATOM 161 NE2 HIS A 14 4.387 3.574 3.283 1.00 0.00 N ATOM 0 H HIS A 14 2.656 -1.019 3.062 1.00 0.00 H new ATOM 0 HA HIS A 14 1.570 0.836 5.078 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.422 0.780 2.039 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.654 1.989 3.049 1.00 0.00 H new ATOM 0 HD2 HIS A 14 2.495 3.764 4.377 1.00 0.00 H new ATOM 0 HE1 HIS A 14 5.782 2.706 1.912 1.00 0.00 H new ATOM 0 HE2 HIS A 14 4.919 4.371 3.632 1.00 0.00 H new ATOM 169 N HIS A 15 0.007 -1.584 3.617 1.00 0.00 N ATOM 170 CA HIS A 15 -1.241 -2.337 3.568 1.00 0.00 C ATOM 171 C HIS A 15 -2.320 -1.553 2.827 1.00 0.00 C ATOM 172 O HIS A 15 -3.478 -1.532 3.240 1.00 0.00 O ATOM 173 CB HIS A 15 -1.716 -2.669 4.983 1.00 0.00 C ATOM 174 CG HIS A 15 -0.687 -3.377 5.810 1.00 0.00 C ATOM 175 ND1 HIS A 15 -1.003 -4.361 6.723 1.00 0.00 N ATOM 176 CD2 HIS A 15 0.658 -3.241 5.856 1.00 0.00 C ATOM 177 CE1 HIS A 15 0.104 -4.797 7.297 1.00 0.00 C ATOM 178 NE2 HIS A 15 1.127 -4.134 6.788 1.00 0.00 N ATOM 0 H HIS A 15 0.808 -2.070 3.214 1.00 0.00 H new ATOM 0 HA HIS A 15 -1.056 -3.265 3.028 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.003 -1.746 5.487 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.610 -3.289 4.921 1.00 0.00 H new ATOM 0 HD2 HIS A 15 1.253 -2.557 5.269 1.00 0.00 H new ATOM 0 HE1 HIS A 15 0.163 -5.565 8.054 1.00 0.00 H new ATOM 0 HE2 HIS A 15 2.105 -4.264 7.045 1.00 0.00 H new ATOM 186 N GLU A 16 -1.930 -0.910 1.731 1.00 0.00 N ATOM 187 CA GLU A 16 -2.864 -0.124 0.934 1.00 0.00 C ATOM 188 C GLU A 16 -2.929 -0.644 -0.499 1.00 0.00 C ATOM 189 O GLU A 16 -1.917 -1.047 -1.071 1.00 0.00 O ATOM 190 CB GLU A 16 -2.454 1.351 0.935 1.00 0.00 C ATOM 191 CG GLU A 16 -2.932 2.115 2.158 1.00 0.00 C ATOM 192 CD GLU A 16 -4.411 2.444 2.100 1.00 0.00 C ATOM 193 OE1 GLU A 16 -5.198 1.565 1.688 1.00 0.00 O ATOM 194 OE2 GLU A 16 -4.782 3.579 2.465 1.00 0.00 O ATOM 0 H GLU A 16 -0.974 -0.918 1.375 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.853 -0.219 1.382 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.368 1.417 0.877 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.851 1.830 0.040 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.730 1.525 3.052 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.362 3.039 2.250 1.00 0.00 H new ATOM 201 N ALA A 17 -4.128 -0.633 -1.072 1.00 0.00 N ATOM 202 CA ALA A 17 -4.326 -1.102 -2.438 1.00 0.00 C ATOM 203 C ALA A 17 -3.113 -0.790 -3.307 1.00 0.00 C ATOM 204 O ALA A 17 -2.695 0.363 -3.417 1.00 0.00 O ATOM 205 CB ALA A 17 -5.579 -0.478 -3.034 1.00 0.00 C ATOM 0 H ALA A 17 -4.977 -0.304 -0.612 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.451 -2.184 -2.409 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.714 -0.837 -4.054 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.445 -0.756 -2.433 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.477 0.607 -3.042 1.00 0.00 H new ATOM 211 N LEU A 18 -2.550 -1.824 -3.922 1.00 0.00 N ATOM 212 CA LEU A 18 -1.383 -1.661 -4.781 1.00 0.00 C ATOM 213 C LEU A 18 -1.802 -1.380 -6.221 1.00 0.00 C ATOM 214 O LEU A 18 -2.069 -2.302 -6.991 1.00 0.00 O ATOM 215 CB LEU A 18 -0.506 -2.913 -4.728 1.00 0.00 C ATOM 216 CG LEU A 18 0.149 -3.217 -3.380 1.00 0.00 C ATOM 217 CD1 LEU A 18 0.768 -4.606 -3.389 1.00 0.00 C ATOM 218 CD2 LEU A 18 1.198 -2.166 -3.047 1.00 0.00 C ATOM 0 H LEU A 18 -2.883 -2.785 -3.842 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.810 -0.809 -4.415 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.114 -3.771 -5.015 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.280 -2.814 -5.477 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.621 -3.189 -2.609 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.229 -4.805 -2.422 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.007 -5.348 -3.581 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.526 -4.662 -4.171 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.653 -2.399 -2.084 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.966 -2.161 -3.820 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.727 -1.184 -2.998 1.00 0.00 H new ATOM 230 N SER A 19 -1.854 -0.101 -6.578 1.00 0.00 N ATOM 231 CA SER A 19 -2.241 0.302 -7.925 1.00 0.00 C ATOM 232 C SER A 19 -1.105 1.048 -8.617 1.00 0.00 C ATOM 233 O SER A 19 -1.339 1.955 -9.417 1.00 0.00 O ATOM 234 CB SER A 19 -3.491 1.183 -7.877 1.00 0.00 C ATOM 235 OG SER A 19 -4.138 1.220 -9.137 1.00 0.00 O ATOM 0 H SER A 19 -1.633 0.674 -5.953 1.00 0.00 H new ATOM 0 HA SER A 19 -2.462 -0.599 -8.498 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.179 0.802 -7.122 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.216 2.194 -7.576 1.00 0.00 H new ATOM 0 HG SER A 19 -3.492 1.472 -9.829 1.00 0.00 H new ATOM 241 N LEU A 20 0.126 0.660 -8.304 1.00 0.00 N ATOM 242 CA LEU A 20 1.301 1.291 -8.895 1.00 0.00 C ATOM 243 C LEU A 20 2.454 0.298 -9.008 1.00 0.00 C ATOM 244 O LEU A 20 2.402 -0.796 -8.445 1.00 0.00 O ATOM 245 CB LEU A 20 1.732 2.496 -8.058 1.00 0.00 C ATOM 246 CG LEU A 20 0.666 3.567 -7.825 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.027 4.428 -6.625 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.493 4.428 -9.069 1.00 0.00 C ATOM 0 H LEU A 20 0.337 -0.089 -7.644 1.00 0.00 H new ATOM 0 HA LEU A 20 1.036 1.628 -9.897 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.074 2.136 -7.088 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.588 2.964 -8.545 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.281 3.069 -7.617 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.257 5.184 -6.475 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.098 3.801 -5.736 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.985 4.916 -6.803 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.270 5.185 -8.885 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.438 4.916 -9.308 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.187 3.801 -9.906 1.00 0.00 H new ATOM 260 N PHE A 21 3.493 0.687 -9.739 1.00 0.00 N ATOM 261 CA PHE A 21 4.660 -0.169 -9.925 1.00 0.00 C ATOM 262 C PHE A 21 5.882 0.657 -10.315 1.00 0.00 C ATOM 263 O PHE A 21 5.782 1.608 -11.090 1.00 0.00 O ATOM 264 CB PHE A 21 4.379 -1.223 -10.998 1.00 0.00 C ATOM 265 CG PHE A 21 5.614 -1.927 -11.483 1.00 0.00 C ATOM 266 CD1 PHE A 21 6.377 -1.389 -12.507 1.00 0.00 C ATOM 267 CD2 PHE A 21 6.012 -3.127 -10.916 1.00 0.00 C ATOM 268 CE1 PHE A 21 7.513 -2.036 -12.956 1.00 0.00 C ATOM 269 CE2 PHE A 21 7.147 -3.778 -11.361 1.00 0.00 C ATOM 270 CZ PHE A 21 7.899 -3.231 -12.381 1.00 0.00 C ATOM 0 H PHE A 21 3.551 1.589 -10.212 1.00 0.00 H new ATOM 0 HA PHE A 21 4.868 -0.670 -8.979 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.683 -1.961 -10.598 1.00 0.00 H new ATOM 0 HB3 PHE A 21 3.886 -0.746 -11.845 1.00 0.00 H new ATOM 0 HD1 PHE A 21 6.081 -0.454 -12.959 1.00 0.00 H new ATOM 0 HD2 PHE A 21 5.428 -3.559 -10.117 1.00 0.00 H new ATOM 0 HE1 PHE A 21 8.098 -1.607 -13.756 1.00 0.00 H new ATOM 0 HE2 PHE A 21 7.445 -4.714 -10.911 1.00 0.00 H new ATOM 0 HZ PHE A 21 8.788 -3.737 -12.729 1.00 0.00 H new ATOM 280 N CYS A 22 7.037 0.286 -9.771 1.00 0.00 N ATOM 281 CA CYS A 22 8.280 0.990 -10.060 1.00 0.00 C ATOM 282 C CYS A 22 9.106 0.235 -11.097 1.00 0.00 C ATOM 283 O CYS A 22 9.352 -0.964 -10.957 1.00 0.00 O ATOM 284 CB CYS A 22 9.096 1.174 -8.778 1.00 0.00 C ATOM 285 SG CYS A 22 10.530 2.282 -8.962 1.00 0.00 S ATOM 0 H CYS A 22 7.137 -0.499 -9.127 1.00 0.00 H new ATOM 0 HA CYS A 22 8.027 1.969 -10.467 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.444 1.568 -7.998 1.00 0.00 H new ATOM 0 HB3 CYS A 22 9.445 0.199 -8.439 1.00 0.00 H new ATOM 0 HG CYS A 22 11.376 2.061 -8.000 1.00 0.00 H new ATOM 290 N TYR A 23 9.530 0.943 -12.137 1.00 0.00 N ATOM 291 CA TYR A 23 10.326 0.340 -13.199 1.00 0.00 C ATOM 292 C TYR A 23 11.780 0.178 -12.766 1.00 0.00 C ATOM 293 O TYR A 23 12.358 -0.902 -12.888 1.00 0.00 O ATOM 294 CB TYR A 23 10.252 1.193 -14.467 1.00 0.00 C ATOM 295 CG TYR A 23 9.131 0.795 -15.401 1.00 0.00 C ATOM 296 CD1 TYR A 23 9.074 -0.482 -15.945 1.00 0.00 C ATOM 297 CD2 TYR A 23 8.128 1.696 -15.737 1.00 0.00 C ATOM 298 CE1 TYR A 23 8.052 -0.850 -16.799 1.00 0.00 C ATOM 299 CE2 TYR A 23 7.102 1.336 -16.589 1.00 0.00 C ATOM 300 CZ TYR A 23 7.068 0.063 -17.117 1.00 0.00 C ATOM 301 OH TYR A 23 6.048 -0.300 -17.966 1.00 0.00 O ATOM 0 H TYR A 23 9.336 1.936 -12.268 1.00 0.00 H new ATOM 0 HA TYR A 23 9.916 -0.648 -13.409 1.00 0.00 H new ATOM 0 HB2 TYR A 23 10.124 2.238 -14.185 1.00 0.00 H new ATOM 0 HB3 TYR A 23 11.200 1.120 -15.000 1.00 0.00 H new ATOM 0 HD1 TYR A 23 9.842 -1.200 -15.696 1.00 0.00 H new ATOM 0 HD2 TYR A 23 8.151 2.694 -15.325 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.024 -1.846 -17.215 1.00 0.00 H new ATOM 0 HE2 TYR A 23 6.330 2.048 -16.840 1.00 0.00 H new ATOM 0 HH TYR A 23 5.437 0.457 -18.086 1.00 0.00 H new ATOM 311 N GLU A 24 12.363 1.259 -12.259 1.00 0.00 N ATOM 312 CA GLU A 24 13.750 1.237 -11.807 1.00 0.00 C ATOM 313 C GLU A 24 13.970 0.130 -10.780 1.00 0.00 C ATOM 314 O GLU A 24 14.976 -0.578 -10.821 1.00 0.00 O ATOM 315 CB GLU A 24 14.135 2.590 -11.205 1.00 0.00 C ATOM 316 CG GLU A 24 14.636 3.592 -12.230 1.00 0.00 C ATOM 317 CD GLU A 24 14.553 5.024 -11.737 1.00 0.00 C ATOM 318 OE1 GLU A 24 14.640 5.234 -10.509 1.00 0.00 O ATOM 319 OE2 GLU A 24 14.401 5.933 -12.579 1.00 0.00 O ATOM 0 H GLU A 24 11.898 2.160 -12.151 1.00 0.00 H new ATOM 0 HA GLU A 24 14.384 1.038 -12.671 1.00 0.00 H new ATOM 0 HB2 GLU A 24 13.269 3.010 -10.692 1.00 0.00 H new ATOM 0 HB3 GLU A 24 14.908 2.436 -10.452 1.00 0.00 H new ATOM 0 HG2 GLU A 24 15.670 3.359 -12.485 1.00 0.00 H new ATOM 0 HG3 GLU A 24 14.052 3.493 -13.145 1.00 0.00 H new ATOM 326 N ASP A 25 13.022 -0.013 -9.860 1.00 0.00 N ATOM 327 CA ASP A 25 13.111 -1.033 -8.823 1.00 0.00 C ATOM 328 C ASP A 25 12.544 -2.361 -9.316 1.00 0.00 C ATOM 329 O ASP A 25 12.739 -3.401 -8.688 1.00 0.00 O ATOM 330 CB ASP A 25 12.364 -0.581 -7.567 1.00 0.00 C ATOM 331 CG ASP A 25 13.061 0.564 -6.860 1.00 0.00 C ATOM 332 OD1 ASP A 25 14.064 0.308 -6.163 1.00 0.00 O ATOM 333 OD2 ASP A 25 12.602 1.717 -7.002 1.00 0.00 O ATOM 0 H ASP A 25 12.183 0.565 -9.812 1.00 0.00 H new ATOM 0 HA ASP A 25 14.164 -1.176 -8.579 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.354 -0.275 -7.839 1.00 0.00 H new ATOM 0 HB3 ASP A 25 12.269 -1.423 -6.882 1.00 0.00 H new ATOM 338 N GLN A 26 11.842 -2.316 -10.444 1.00 0.00 N ATOM 339 CA GLN A 26 11.245 -3.515 -11.020 1.00 0.00 C ATOM 340 C GLN A 26 10.410 -4.260 -9.984 1.00 0.00 C ATOM 341 O GLN A 26 10.523 -5.477 -9.841 1.00 0.00 O ATOM 342 CB GLN A 26 12.334 -4.437 -11.572 1.00 0.00 C ATOM 343 CG GLN A 26 12.853 -4.016 -12.938 1.00 0.00 C ATOM 344 CD GLN A 26 11.774 -4.036 -14.003 1.00 0.00 C ATOM 345 OE1 GLN A 26 11.116 -5.055 -14.217 1.00 0.00 O ATOM 346 NE2 GLN A 26 11.587 -2.908 -14.679 1.00 0.00 N ATOM 0 H GLN A 26 11.673 -1.463 -10.977 1.00 0.00 H new ATOM 0 HA GLN A 26 10.590 -3.208 -11.835 1.00 0.00 H new ATOM 0 HB2 GLN A 26 13.166 -4.464 -10.869 1.00 0.00 H new ATOM 0 HB3 GLN A 26 11.940 -5.451 -11.639 1.00 0.00 H new ATOM 0 HG2 GLN A 26 13.272 -3.012 -12.870 1.00 0.00 H new ATOM 0 HG3 GLN A 26 13.664 -4.681 -13.235 1.00 0.00 H new ATOM 0 HE21 GLN A 26 12.155 -2.087 -14.469 1.00 0.00 H new ATOM 0 HE22 GLN A 26 10.875 -2.863 -15.408 1.00 0.00 H new ATOM 355 N GLU A 27 9.573 -3.520 -9.263 1.00 0.00 N ATOM 356 CA GLU A 27 8.720 -4.111 -8.239 1.00 0.00 C ATOM 357 C GLU A 27 7.413 -3.335 -8.104 1.00 0.00 C ATOM 358 O GLU A 27 7.262 -2.252 -8.668 1.00 0.00 O ATOM 359 CB GLU A 27 9.448 -4.143 -6.893 1.00 0.00 C ATOM 360 CG GLU A 27 9.760 -2.764 -6.337 1.00 0.00 C ATOM 361 CD GLU A 27 10.679 -2.814 -5.132 1.00 0.00 C ATOM 362 OE1 GLU A 27 11.680 -3.560 -5.181 1.00 0.00 O ATOM 363 OE2 GLU A 27 10.399 -2.109 -4.141 1.00 0.00 O ATOM 0 H GLU A 27 9.468 -2.511 -9.369 1.00 0.00 H new ATOM 0 HA GLU A 27 8.487 -5.132 -8.542 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.837 -4.687 -6.172 1.00 0.00 H new ATOM 0 HB3 GLU A 27 10.379 -4.699 -7.006 1.00 0.00 H new ATOM 0 HG2 GLU A 27 10.222 -2.158 -7.117 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.829 -2.270 -6.059 1.00 0.00 H new ATOM 370 N ALA A 28 6.472 -3.898 -7.354 1.00 0.00 N ATOM 371 CA ALA A 28 5.179 -3.259 -7.143 1.00 0.00 C ATOM 372 C ALA A 28 5.184 -2.414 -5.874 1.00 0.00 C ATOM 373 O ALA A 28 5.823 -2.768 -4.883 1.00 0.00 O ATOM 374 CB ALA A 28 4.077 -4.307 -7.078 1.00 0.00 C ATOM 0 H ALA A 28 6.581 -4.796 -6.882 1.00 0.00 H new ATOM 0 HA ALA A 28 4.987 -2.597 -7.987 1.00 0.00 H new ATOM 0 HB1 ALA A 28 3.117 -3.816 -6.920 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.050 -4.865 -8.014 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.274 -4.992 -6.253 1.00 0.00 H new ATOM 380 N VAL A 29 4.468 -1.295 -5.911 1.00 0.00 N ATOM 381 CA VAL A 29 4.390 -0.399 -4.764 1.00 0.00 C ATOM 382 C VAL A 29 2.997 0.206 -4.633 1.00 0.00 C ATOM 383 O VAL A 29 2.122 -0.036 -5.465 1.00 0.00 O ATOM 384 CB VAL A 29 5.424 0.738 -4.868 1.00 0.00 C ATOM 385 CG1 VAL A 29 6.836 0.175 -4.891 1.00 0.00 C ATOM 386 CG2 VAL A 29 5.159 1.588 -6.101 1.00 0.00 C ATOM 0 H VAL A 29 3.933 -0.987 -6.723 1.00 0.00 H new ATOM 0 HA VAL A 29 4.608 -0.998 -3.880 1.00 0.00 H new ATOM 0 HB VAL A 29 5.327 1.375 -3.989 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.553 0.993 -4.965 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.019 -0.386 -3.975 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.950 -0.486 -5.750 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.899 2.386 -6.158 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.227 0.966 -6.993 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.161 2.022 -6.036 1.00 0.00 H new ATOM 396 N CYS A 30 2.797 0.995 -3.583 1.00 0.00 N ATOM 397 CA CYS A 30 1.510 1.636 -3.341 1.00 0.00 C ATOM 398 C CYS A 30 1.606 3.145 -3.548 1.00 0.00 C ATOM 399 O CYS A 30 2.644 3.661 -3.965 1.00 0.00 O ATOM 400 CB CYS A 30 1.024 1.335 -1.922 1.00 0.00 C ATOM 401 SG CYS A 30 2.033 2.101 -0.613 1.00 0.00 S ATOM 0 H CYS A 30 3.511 1.206 -2.885 1.00 0.00 H new ATOM 0 HA CYS A 30 0.793 1.233 -4.056 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.005 1.679 -1.821 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.015 0.255 -1.774 1.00 0.00 H new ATOM 0 HG CYS A 30 2.757 1.190 -0.034 1.00 0.00 H new ATOM 406 N LEU A 31 0.518 3.848 -3.253 1.00 0.00 N ATOM 407 CA LEU A 31 0.479 5.298 -3.405 1.00 0.00 C ATOM 408 C LEU A 31 1.456 5.973 -2.448 1.00 0.00 C ATOM 409 O LEU A 31 2.132 6.935 -2.812 1.00 0.00 O ATOM 410 CB LEU A 31 -0.938 5.819 -3.157 1.00 0.00 C ATOM 411 CG LEU A 31 -1.447 5.719 -1.719 1.00 0.00 C ATOM 412 CD1 LEU A 31 -2.601 6.683 -1.493 1.00 0.00 C ATOM 413 CD2 LEU A 31 -1.872 4.293 -1.401 1.00 0.00 C ATOM 0 H LEU A 31 -0.349 3.437 -2.907 1.00 0.00 H new ATOM 0 HA LEU A 31 0.775 5.539 -4.426 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.978 6.864 -3.464 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.624 5.271 -3.803 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.634 5.993 -1.047 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.950 6.598 -0.464 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.265 7.703 -1.679 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.417 6.440 -2.174 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.231 4.241 -0.373 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -2.669 3.991 -2.080 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.020 3.624 -1.522 1.00 0.00 H new ATOM 425 N ILE A 32 1.526 5.460 -1.224 1.00 0.00 N ATOM 426 CA ILE A 32 2.423 6.011 -0.216 1.00 0.00 C ATOM 427 C ILE A 32 3.881 5.859 -0.635 1.00 0.00 C ATOM 428 O ILE A 32 4.680 6.784 -0.490 1.00 0.00 O ATOM 429 CB ILE A 32 2.219 5.331 1.151 1.00 0.00 C ATOM 430 CG1 ILE A 32 0.777 5.516 1.628 1.00 0.00 C ATOM 431 CG2 ILE A 32 3.197 5.892 2.173 1.00 0.00 C ATOM 432 CD1 ILE A 32 -0.139 4.378 1.238 1.00 0.00 C ATOM 0 H ILE A 32 0.973 4.664 -0.907 1.00 0.00 H new ATOM 0 HA ILE A 32 2.183 7.070 -0.125 1.00 0.00 H new ATOM 0 HB ILE A 32 2.411 4.264 1.041 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.772 5.620 2.713 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.383 6.446 1.217 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.040 5.402 3.134 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.218 5.713 1.836 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.034 6.964 2.282 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.144 4.577 1.609 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.164 4.287 0.152 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.231 3.449 1.671 1.00 0.00 H new ATOM 444 N CYS A 33 4.221 4.685 -1.157 1.00 0.00 N ATOM 445 CA CYS A 33 5.583 4.410 -1.599 1.00 0.00 C ATOM 446 C CYS A 33 5.953 5.283 -2.794 1.00 0.00 C ATOM 447 O CYS A 33 7.026 5.886 -2.827 1.00 0.00 O ATOM 448 CB CYS A 33 5.734 2.933 -1.967 1.00 0.00 C ATOM 449 SG CYS A 33 5.939 1.827 -0.533 1.00 0.00 S ATOM 0 H CYS A 33 3.572 3.909 -1.284 1.00 0.00 H new ATOM 0 HA CYS A 33 6.259 4.644 -0.777 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.857 2.619 -2.532 1.00 0.00 H new ATOM 0 HB3 CYS A 33 6.595 2.820 -2.626 1.00 0.00 H new ATOM 0 HG CYS A 33 4.787 1.642 0.041 1.00 0.00 H new ATOM 454 N ALA A 34 5.058 5.346 -3.774 1.00 0.00 N ATOM 455 CA ALA A 34 5.289 6.147 -4.970 1.00 0.00 C ATOM 456 C ALA A 34 5.869 7.511 -4.614 1.00 0.00 C ATOM 457 O ALA A 34 6.640 8.088 -5.381 1.00 0.00 O ATOM 458 CB ALA A 34 3.995 6.309 -5.755 1.00 0.00 C ATOM 0 H ALA A 34 4.166 4.852 -3.763 1.00 0.00 H new ATOM 0 HA ALA A 34 6.015 5.624 -5.592 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.182 6.909 -6.645 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.623 5.328 -6.050 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.251 6.806 -5.132 1.00 0.00 H new ATOM 464 N ILE A 35 5.492 8.022 -3.446 1.00 0.00 N ATOM 465 CA ILE A 35 5.976 9.319 -2.989 1.00 0.00 C ATOM 466 C ILE A 35 6.782 9.182 -1.702 1.00 0.00 C ATOM 467 O ILE A 35 6.667 10.007 -0.795 1.00 0.00 O ATOM 468 CB ILE A 35 4.813 10.301 -2.752 1.00 0.00 C ATOM 469 CG1 ILE A 35 3.850 9.742 -1.703 1.00 0.00 C ATOM 470 CG2 ILE A 35 4.081 10.580 -4.056 1.00 0.00 C ATOM 471 CD1 ILE A 35 2.804 10.737 -1.251 1.00 0.00 C ATOM 0 H ILE A 35 4.854 7.558 -2.800 1.00 0.00 H new ATOM 0 HA ILE A 35 6.618 9.713 -3.777 1.00 0.00 H new ATOM 0 HB ILE A 35 5.221 11.240 -2.379 1.00 0.00 H new ATOM 0 HG12 ILE A 35 3.351 8.863 -2.111 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.422 9.410 -0.837 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.262 11.275 -3.872 1.00 0.00 H new ATOM 0 HG22 ILE A 35 4.773 11.017 -4.776 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.682 9.648 -4.456 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.157 10.272 -0.508 1.00 0.00 H new ATOM 0 HD12 ILE A 35 3.294 11.606 -0.812 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.206 11.051 -2.107 1.00 0.00 H new ATOM 483 N SER A 36 7.600 8.137 -1.630 1.00 0.00 N ATOM 484 CA SER A 36 8.425 7.891 -0.453 1.00 0.00 C ATOM 485 C SER A 36 9.886 8.227 -0.734 1.00 0.00 C ATOM 486 O SER A 36 10.400 7.953 -1.819 1.00 0.00 O ATOM 487 CB SER A 36 8.300 6.431 -0.014 1.00 0.00 C ATOM 488 OG SER A 36 7.182 6.248 0.837 1.00 0.00 O ATOM 0 H SER A 36 7.709 7.447 -2.373 1.00 0.00 H new ATOM 0 HA SER A 36 8.071 8.536 0.351 1.00 0.00 H new ATOM 0 HB2 SER A 36 8.202 5.791 -0.891 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.209 6.125 0.504 1.00 0.00 H new ATOM 0 HG SER A 36 6.361 6.474 0.352 1.00 0.00 H new ATOM 494 N HIS A 37 10.550 8.822 0.252 1.00 0.00 N ATOM 495 CA HIS A 37 11.953 9.195 0.112 1.00 0.00 C ATOM 496 C HIS A 37 12.718 8.144 -0.688 1.00 0.00 C ATOM 497 O HIS A 37 13.502 8.475 -1.578 1.00 0.00 O ATOM 498 CB HIS A 37 12.595 9.372 1.488 1.00 0.00 C ATOM 499 CG HIS A 37 11.901 10.383 2.348 1.00 0.00 C ATOM 500 ND1 HIS A 37 11.124 10.041 3.435 1.00 0.00 N ATOM 501 CD2 HIS A 37 11.870 11.734 2.276 1.00 0.00 C ATOM 502 CE1 HIS A 37 10.645 11.137 3.994 1.00 0.00 C ATOM 503 NE2 HIS A 37 11.083 12.179 3.310 1.00 0.00 N ATOM 0 H HIS A 37 10.139 9.056 1.156 1.00 0.00 H new ATOM 0 HA HIS A 37 12.000 10.141 -0.427 1.00 0.00 H new ATOM 0 HB2 HIS A 37 12.601 8.412 2.003 1.00 0.00 H new ATOM 0 HB3 HIS A 37 13.635 9.670 1.359 1.00 0.00 H new ATOM 0 HD2 HIS A 37 12.371 12.348 1.542 1.00 0.00 H new ATOM 0 HE1 HIS A 37 10.004 11.175 4.863 1.00 0.00 H new ATOM 0 HE2 HIS A 37 10.871 13.155 3.516 1.00 0.00 H new ATOM 511 N THR A 38 12.486 6.876 -0.364 1.00 0.00 N ATOM 512 CA THR A 38 13.154 5.777 -1.050 1.00 0.00 C ATOM 513 C THR A 38 12.787 5.749 -2.529 1.00 0.00 C ATOM 514 O THR A 38 13.657 5.632 -3.393 1.00 0.00 O ATOM 515 CB THR A 38 12.796 4.419 -0.417 1.00 0.00 C ATOM 516 OG1 THR A 38 13.161 4.412 0.967 1.00 0.00 O ATOM 517 CG2 THR A 38 13.503 3.283 -1.139 1.00 0.00 C ATOM 0 H THR A 38 11.840 6.585 0.370 1.00 0.00 H new ATOM 0 HA THR A 38 14.226 5.945 -0.948 1.00 0.00 H new ATOM 0 HB THR A 38 11.720 4.273 -0.509 1.00 0.00 H new ATOM 0 HG1 THR A 38 12.928 3.546 1.362 1.00 0.00 H new ATOM 0 HG21 THR A 38 13.235 2.334 -0.674 1.00 0.00 H new ATOM 0 HG22 THR A 38 13.200 3.273 -2.186 1.00 0.00 H new ATOM 0 HG23 THR A 38 14.582 3.427 -1.075 1.00 0.00 H new ATOM 525 N HIS A 39 11.493 5.857 -2.815 1.00 0.00 N ATOM 526 CA HIS A 39 11.011 5.845 -4.192 1.00 0.00 C ATOM 527 C HIS A 39 10.694 7.259 -4.669 1.00 0.00 C ATOM 528 O HIS A 39 9.660 7.496 -5.295 1.00 0.00 O ATOM 529 CB HIS A 39 9.768 4.962 -4.311 1.00 0.00 C ATOM 530 CG HIS A 39 10.071 3.496 -4.296 1.00 0.00 C ATOM 531 ND1 HIS A 39 10.384 2.780 -5.432 1.00 0.00 N ATOM 532 CD2 HIS A 39 10.109 2.610 -3.272 1.00 0.00 C ATOM 533 CE1 HIS A 39 10.600 1.517 -5.108 1.00 0.00 C ATOM 534 NE2 HIS A 39 10.440 1.388 -3.804 1.00 0.00 N ATOM 0 H HIS A 39 10.760 5.954 -2.112 1.00 0.00 H new ATOM 0 HA HIS A 39 11.799 5.436 -4.824 1.00 0.00 H new ATOM 0 HB2 HIS A 39 9.089 5.193 -3.490 1.00 0.00 H new ATOM 0 HB3 HIS A 39 9.245 5.207 -5.236 1.00 0.00 H new ATOM 0 HD1 HIS A 39 10.440 3.165 -6.375 1.00 0.00 H new ATOM 0 HD2 HIS A 39 9.915 2.825 -2.231 1.00 0.00 H new ATOM 0 HE1 HIS A 39 10.863 0.725 -5.794 1.00 0.00 H new ATOM 542 N ARG A 40 11.588 8.194 -4.368 1.00 0.00 N ATOM 543 CA ARG A 40 11.402 9.585 -4.764 1.00 0.00 C ATOM 544 C ARG A 40 11.933 9.824 -6.175 1.00 0.00 C ATOM 545 O ARG A 40 12.887 9.178 -6.607 1.00 0.00 O ATOM 546 CB ARG A 40 12.107 10.517 -3.778 1.00 0.00 C ATOM 547 CG ARG A 40 11.210 11.004 -2.652 1.00 0.00 C ATOM 548 CD ARG A 40 10.168 11.990 -3.156 1.00 0.00 C ATOM 549 NE ARG A 40 10.728 13.325 -3.350 1.00 0.00 N ATOM 550 CZ ARG A 40 10.830 14.227 -2.380 1.00 0.00 C ATOM 551 NH1 ARG A 40 10.413 13.939 -1.155 1.00 0.00 N ATOM 552 NH2 ARG A 40 11.351 15.421 -2.634 1.00 0.00 N ATOM 0 H ARG A 40 12.449 8.014 -3.851 1.00 0.00 H new ATOM 0 HA ARG A 40 10.333 9.799 -4.755 1.00 0.00 H new ATOM 0 HB2 ARG A 40 12.964 9.997 -3.349 1.00 0.00 H new ATOM 0 HB3 ARG A 40 12.495 11.379 -4.320 1.00 0.00 H new ATOM 0 HG2 ARG A 40 10.712 10.153 -2.188 1.00 0.00 H new ATOM 0 HG3 ARG A 40 11.817 11.477 -1.881 1.00 0.00 H new ATOM 0 HD2 ARG A 40 9.754 11.630 -4.098 1.00 0.00 H new ATOM 0 HD3 ARG A 40 9.344 12.042 -2.444 1.00 0.00 H new ATOM 0 HE ARG A 40 11.059 13.579 -4.281 1.00 0.00 H new ATOM 0 HH11 ARG A 40 10.012 13.023 -0.955 1.00 0.00 H new ATOM 0 HH12 ARG A 40 10.493 14.634 -0.413 1.00 0.00 H new ATOM 0 HH21 ARG A 40 11.674 15.647 -3.575 1.00 0.00 H new ATOM 0 HH22 ARG A 40 11.429 16.113 -1.888 1.00 0.00 H new ATOM 566 N ALA A 41 11.307 10.756 -6.887 1.00 0.00 N ATOM 567 CA ALA A 41 11.717 11.081 -8.247 1.00 0.00 C ATOM 568 C ALA A 41 11.999 9.817 -9.053 1.00 0.00 C ATOM 569 O ALA A 41 12.983 9.745 -9.790 1.00 0.00 O ATOM 570 CB ALA A 41 12.944 11.981 -8.228 1.00 0.00 C ATOM 0 H ALA A 41 10.514 11.299 -6.544 1.00 0.00 H new ATOM 0 HA ALA A 41 10.897 11.613 -8.729 1.00 0.00 H new ATOM 0 HB1 ALA A 41 13.239 12.216 -9.251 1.00 0.00 H new ATOM 0 HB2 ALA A 41 12.710 12.904 -7.697 1.00 0.00 H new ATOM 0 HB3 ALA A 41 13.763 11.469 -7.723 1.00 0.00 H new ATOM 576 N HIS A 42 11.129 8.822 -8.907 1.00 0.00 N ATOM 577 CA HIS A 42 11.285 7.560 -9.622 1.00 0.00 C ATOM 578 C HIS A 42 10.253 7.438 -10.739 1.00 0.00 C ATOM 579 O HIS A 42 9.369 8.284 -10.878 1.00 0.00 O ATOM 580 CB HIS A 42 11.150 6.383 -8.656 1.00 0.00 C ATOM 581 CG HIS A 42 12.444 5.978 -8.021 1.00 0.00 C ATOM 582 ND1 HIS A 42 12.641 4.746 -7.433 1.00 0.00 N ATOM 583 CD2 HIS A 42 13.612 6.649 -7.884 1.00 0.00 C ATOM 584 CE1 HIS A 42 13.873 4.678 -6.962 1.00 0.00 C ATOM 585 NE2 HIS A 42 14.484 5.820 -7.223 1.00 0.00 N ATOM 0 H HIS A 42 10.310 8.865 -8.301 1.00 0.00 H new ATOM 0 HA HIS A 42 12.280 7.543 -10.067 1.00 0.00 H new ATOM 0 HB2 HIS A 42 10.437 6.645 -7.874 1.00 0.00 H new ATOM 0 HB3 HIS A 42 10.735 5.529 -9.192 1.00 0.00 H new ATOM 0 HD1 HIS A 42 11.944 4.004 -7.372 1.00 0.00 H new ATOM 0 HD2 HIS A 42 13.819 7.651 -8.231 1.00 0.00 H new ATOM 0 HE1 HIS A 42 14.307 3.832 -6.450 1.00 0.00 H new ATOM 593 N THR A 43 10.372 6.379 -11.534 1.00 0.00 N ATOM 594 CA THR A 43 9.451 6.147 -12.640 1.00 0.00 C ATOM 595 C THR A 43 8.404 5.102 -12.274 1.00 0.00 C ATOM 596 O THR A 43 8.559 3.919 -12.580 1.00 0.00 O ATOM 597 CB THR A 43 10.199 5.687 -13.906 1.00 0.00 C ATOM 598 OG1 THR A 43 11.393 6.458 -14.077 1.00 0.00 O ATOM 599 CG2 THR A 43 9.316 5.829 -15.137 1.00 0.00 C ATOM 0 H THR A 43 11.097 5.669 -11.433 1.00 0.00 H new ATOM 0 HA THR A 43 8.956 7.096 -12.844 1.00 0.00 H new ATOM 0 HB THR A 43 10.461 4.636 -13.785 1.00 0.00 H new ATOM 0 HG1 THR A 43 11.863 6.158 -14.883 1.00 0.00 H new ATOM 0 HG21 THR A 43 9.865 5.498 -16.019 1.00 0.00 H new ATOM 0 HG22 THR A 43 8.422 5.218 -15.016 1.00 0.00 H new ATOM 0 HG23 THR A 43 9.028 6.873 -15.259 1.00 0.00 H new ATOM 607 N VAL A 44 7.337 5.545 -11.617 1.00 0.00 N ATOM 608 CA VAL A 44 6.262 4.647 -11.211 1.00 0.00 C ATOM 609 C VAL A 44 5.089 4.720 -12.181 1.00 0.00 C ATOM 610 O VAL A 44 4.808 5.772 -12.756 1.00 0.00 O ATOM 611 CB VAL A 44 5.762 4.977 -9.792 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.603 4.069 -9.409 1.00 0.00 C ATOM 613 CG2 VAL A 44 6.897 4.860 -8.786 1.00 0.00 C ATOM 0 H VAL A 44 7.194 6.520 -11.354 1.00 0.00 H new ATOM 0 HA VAL A 44 6.673 3.637 -11.218 1.00 0.00 H new ATOM 0 HB VAL A 44 5.404 6.006 -9.783 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.263 4.317 -8.403 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.783 4.209 -10.114 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.931 3.030 -9.435 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.525 5.097 -7.789 1.00 0.00 H new ATOM 0 HG22 VAL A 44 7.288 3.843 -8.795 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.692 5.557 -9.052 1.00 0.00 H new ATOM 623 N VAL A 45 4.405 3.594 -12.359 1.00 0.00 N ATOM 624 CA VAL A 45 3.260 3.529 -13.259 1.00 0.00 C ATOM 625 C VAL A 45 2.102 2.768 -12.622 1.00 0.00 C ATOM 626 O VAL A 45 2.293 1.798 -11.890 1.00 0.00 O ATOM 627 CB VAL A 45 3.631 2.854 -14.593 1.00 0.00 C ATOM 628 CG1 VAL A 45 4.899 3.467 -15.167 1.00 0.00 C ATOM 629 CG2 VAL A 45 3.793 1.354 -14.403 1.00 0.00 C ATOM 0 H VAL A 45 4.624 2.714 -11.892 1.00 0.00 H new ATOM 0 HA VAL A 45 2.953 4.557 -13.454 1.00 0.00 H new ATOM 0 HB VAL A 45 2.821 3.022 -15.303 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.146 2.978 -16.109 1.00 0.00 H new ATOM 0 HG12 VAL A 45 4.742 4.531 -15.341 1.00 0.00 H new ATOM 0 HG13 VAL A 45 5.720 3.332 -14.462 1.00 0.00 H new ATOM 0 HG21 VAL A 45 4.055 0.893 -15.355 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.583 1.162 -13.677 1.00 0.00 H new ATOM 0 HG23 VAL A 45 2.857 0.930 -14.040 1.00 0.00 H new ATOM 639 N PRO A 46 0.871 3.217 -12.907 1.00 0.00 N ATOM 640 CA PRO A 46 -0.343 2.593 -12.373 1.00 0.00 C ATOM 641 C PRO A 46 -0.599 1.216 -12.976 1.00 0.00 C ATOM 642 O PRO A 46 -0.526 1.035 -14.192 1.00 0.00 O ATOM 643 CB PRO A 46 -1.451 3.568 -12.777 1.00 0.00 C ATOM 644 CG PRO A 46 -0.918 4.271 -13.977 1.00 0.00 C ATOM 645 CD PRO A 46 0.569 4.369 -13.773 1.00 0.00 C ATOM 0 HA PRO A 46 -0.276 2.425 -11.298 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -2.378 3.041 -13.006 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -1.673 4.270 -11.973 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -1.151 3.720 -14.888 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -1.364 5.260 -14.080 1.00 0.00 H new ATOM 0 HD2 PRO A 46 1.109 4.314 -14.718 1.00 0.00 H new ATOM 0 HD3 PRO A 46 0.849 5.311 -13.301 1.00 0.00 H new ATOM 653 N LEU A 47 -0.902 0.247 -12.118 1.00 0.00 N ATOM 654 CA LEU A 47 -1.170 -1.115 -12.567 1.00 0.00 C ATOM 655 C LEU A 47 -2.660 -1.323 -12.815 1.00 0.00 C ATOM 656 O LEU A 47 -3.499 -0.642 -12.225 1.00 0.00 O ATOM 657 CB LEU A 47 -0.669 -2.122 -11.530 1.00 0.00 C ATOM 658 CG LEU A 47 0.847 -2.192 -11.339 1.00 0.00 C ATOM 659 CD1 LEU A 47 1.195 -3.067 -10.146 1.00 0.00 C ATOM 660 CD2 LEU A 47 1.519 -2.715 -12.600 1.00 0.00 C ATOM 0 H LEU A 47 -0.968 0.379 -11.109 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.639 -1.273 -13.505 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.125 -1.882 -10.570 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.025 -3.112 -11.813 1.00 0.00 H new ATOM 0 HG LEU A 47 1.216 -1.185 -11.145 1.00 0.00 H new ATOM 0 HD11 LEU A 47 2.278 -3.105 -10.026 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.744 -2.650 -9.245 1.00 0.00 H new ATOM 0 HD13 LEU A 47 0.813 -4.075 -10.310 1.00 0.00 H new ATOM 0 HD21 LEU A 47 2.597 -2.758 -12.446 1.00 0.00 H new ATOM 0 HD22 LEU A 47 1.144 -3.714 -12.825 1.00 0.00 H new ATOM 0 HD23 LEU A 47 1.298 -2.048 -13.433 1.00 0.00 H new