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 22 CYS SG : rot 27:sc= -0.0573 USER MOD Set 1.2: A 37 HIS : no HE2:sc= -1.88 K(o=-2.2,f=-3.8!) USER MOD Set 1.3: A 42 HIS : no HD1:sc= -0.244 K(o=-2.2,f=-3.3) USER MOD Set 2.1: A 11 CYS SG : rot -153:sc= -0.78 USER MOD Set 2.2: A 14 HIS : no HD1:sc= -1.76 X(o=-4.4,f=-4.6) USER MOD Set 2.3: A 30 CYS SG : rot -33:sc= -1.1 USER MOD Set 2.4: A 33 CYS SG : rot 132:sc= -0.792 USER MOD Single : A 9 SER OG : rot 180:sc= -0.657 USER MOD Single : A 13 GLN : amide:sc= -0.101 K(o=-0.1,f=-1.6!) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,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= -3.08 X(o=-3.1,f=-2.6) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 88:sc= 1.24 USER MOD Single : A 39 HIS : no HD1:sc=-0.00548 X(o=-0.0055,f=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N SER A 9 -5.387 -6.908 9.332 1.00 0.00 N ATOM 82 CA SER A 9 -3.960 -6.865 9.628 1.00 0.00 C ATOM 83 C SER A 9 -3.642 -5.740 10.608 1.00 0.00 C ATOM 84 O SER A 9 -3.708 -4.560 10.260 1.00 0.00 O ATOM 85 CB SER A 9 -3.156 -6.677 8.340 1.00 0.00 C ATOM 86 OG SER A 9 -1.783 -6.960 8.550 1.00 0.00 O ATOM 0 HA SER A 9 -3.681 -7.813 10.087 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.551 -7.331 7.562 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.269 -5.653 7.983 1.00 0.00 H new ATOM 0 HG SER A 9 -1.291 -6.834 7.712 1.00 0.00 H new ATOM 92 N LEU A 10 -3.296 -6.113 11.835 1.00 0.00 N ATOM 93 CA LEU A 10 -2.966 -5.136 12.868 1.00 0.00 C ATOM 94 C LEU A 10 -1.481 -5.187 13.212 1.00 0.00 C ATOM 95 O LEU A 10 -0.865 -6.254 13.195 1.00 0.00 O ATOM 96 CB LEU A 10 -3.802 -5.392 14.123 1.00 0.00 C ATOM 97 CG LEU A 10 -5.315 -5.246 13.964 1.00 0.00 C ATOM 98 CD1 LEU A 10 -6.037 -5.802 15.182 1.00 0.00 C ATOM 99 CD2 LEU A 10 -5.690 -3.788 13.740 1.00 0.00 C ATOM 0 H LEU A 10 -3.237 -7.085 12.139 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.195 -4.143 12.482 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.590 -6.401 14.477 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.471 -4.705 14.902 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.625 -5.819 13.090 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.113 -5.689 15.050 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.795 -6.858 15.298 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.721 -5.258 16.072 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.771 -3.703 13.629 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.365 -3.193 14.594 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.203 -3.422 12.836 1.00 0.00 H new ATOM 111 N CYS A 11 -0.912 -4.029 13.526 1.00 0.00 N ATOM 112 CA CYS A 11 0.500 -3.940 13.876 1.00 0.00 C ATOM 113 C CYS A 11 0.816 -4.812 15.088 1.00 0.00 C ATOM 114 O CYS A 11 0.095 -4.816 16.086 1.00 0.00 O ATOM 115 CB CYS A 11 0.886 -2.488 14.165 1.00 0.00 C ATOM 116 SG CYS A 11 2.621 -2.088 13.780 1.00 0.00 S ATOM 0 H CYS A 11 -1.408 -3.138 13.545 1.00 0.00 H new ATOM 0 HA CYS A 11 1.082 -4.301 13.028 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.236 -1.829 13.589 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.701 -2.277 15.218 1.00 0.00 H new ATOM 0 HG CYS A 11 3.020 -1.112 14.540 1.00 0.00 H new ATOM 121 N PRO A 12 1.920 -5.569 15.001 1.00 0.00 N ATOM 122 CA PRO A 12 2.357 -6.459 16.081 1.00 0.00 C ATOM 123 C PRO A 12 2.862 -5.690 17.297 1.00 0.00 C ATOM 124 O PRO A 12 3.260 -6.286 18.297 1.00 0.00 O ATOM 125 CB PRO A 12 3.496 -7.258 15.443 1.00 0.00 C ATOM 126 CG PRO A 12 4.014 -6.379 14.357 1.00 0.00 C ATOM 127 CD PRO A 12 2.826 -5.615 13.841 1.00 0.00 C ATOM 0 HA PRO A 12 1.541 -7.078 16.455 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.274 -7.488 16.171 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.139 -8.209 15.047 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.780 -5.701 14.735 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.474 -6.968 13.564 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.105 -4.615 13.509 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.364 -6.116 12.990 1.00 0.00 H new ATOM 135 N GLN A 13 2.843 -4.364 17.203 1.00 0.00 N ATOM 136 CA GLN A 13 3.300 -3.515 18.296 1.00 0.00 C ATOM 137 C GLN A 13 2.270 -2.435 18.613 1.00 0.00 C ATOM 138 O GLN A 13 1.915 -2.223 19.773 1.00 0.00 O ATOM 139 CB GLN A 13 4.641 -2.869 17.942 1.00 0.00 C ATOM 140 CG GLN A 13 5.218 -2.015 19.059 1.00 0.00 C ATOM 141 CD GLN A 13 6.037 -2.822 20.047 1.00 0.00 C ATOM 142 OE1 GLN A 13 6.621 -3.847 19.696 1.00 0.00 O ATOM 143 NE2 GLN A 13 6.083 -2.363 21.293 1.00 0.00 N ATOM 0 H GLN A 13 2.516 -3.855 16.382 1.00 0.00 H new ATOM 0 HA GLN A 13 3.428 -4.140 19.179 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.356 -3.651 17.688 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.514 -2.252 17.053 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.843 -1.233 18.628 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.405 -1.517 19.588 1.00 0.00 H new ATOM 0 HE21 GLN A 13 5.584 -1.509 21.541 1.00 0.00 H new ATOM 0 HE22 GLN A 13 6.618 -2.865 22.002 1.00 0.00 H new ATOM 152 N HIS A 14 1.795 -1.755 17.575 1.00 0.00 N ATOM 153 CA HIS A 14 0.805 -0.696 17.743 1.00 0.00 C ATOM 154 C HIS A 14 -0.608 -1.271 17.754 1.00 0.00 C ATOM 155 O HIS A 14 -1.565 -0.585 18.115 1.00 0.00 O ATOM 156 CB HIS A 14 0.939 0.338 16.625 1.00 0.00 C ATOM 157 CG HIS A 14 2.272 1.020 16.597 1.00 0.00 C ATOM 158 ND1 HIS A 14 3.369 0.501 15.943 1.00 0.00 N ATOM 159 CD2 HIS A 14 2.681 2.188 17.145 1.00 0.00 C ATOM 160 CE1 HIS A 14 4.396 1.319 16.092 1.00 0.00 C ATOM 161 NE2 HIS A 14 4.004 2.351 16.817 1.00 0.00 N ATOM 0 H HIS A 14 2.079 -1.918 16.609 1.00 0.00 H new ATOM 0 HA HIS A 14 0.988 -0.209 18.701 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.770 -0.152 15.666 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.158 1.089 16.741 1.00 0.00 H new ATOM 0 HD2 HIS A 14 2.078 2.866 17.731 1.00 0.00 H new ATOM 0 HE1 HIS A 14 5.387 1.169 15.690 1.00 0.00 H new ATOM 0 HE2 HIS A 14 4.589 3.141 17.089 1.00 0.00 H new ATOM 169 N HIS A 15 -0.732 -2.533 17.356 1.00 0.00 N ATOM 170 CA HIS A 15 -2.029 -3.199 17.320 1.00 0.00 C ATOM 171 C HIS A 15 -3.106 -2.264 16.778 1.00 0.00 C ATOM 172 O HIS A 15 -4.237 -2.258 17.263 1.00 0.00 O ATOM 173 CB HIS A 15 -2.415 -3.685 18.717 1.00 0.00 C ATOM 174 CG HIS A 15 -1.550 -4.797 19.225 1.00 0.00 C ATOM 175 ND1 HIS A 15 -0.682 -4.651 20.286 1.00 0.00 N ATOM 176 CD2 HIS A 15 -1.424 -6.080 18.812 1.00 0.00 C ATOM 177 CE1 HIS A 15 -0.058 -5.795 20.503 1.00 0.00 C ATOM 178 NE2 HIS A 15 -0.491 -6.679 19.622 1.00 0.00 N ATOM 0 H HIS A 15 0.049 -3.115 17.054 1.00 0.00 H new ATOM 0 HA HIS A 15 -1.950 -4.058 16.653 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.361 -2.847 19.412 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.452 -4.020 18.702 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -1.958 -6.546 17.997 1.00 0.00 H new ATOM 0 HE1 HIS A 15 0.680 -5.977 21.270 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -0.182 -7.649 19.554 1.00 0.00 H new ATOM 186 N GLU A 16 -2.745 -1.475 15.770 1.00 0.00 N ATOM 187 CA GLU A 16 -3.681 -0.535 15.165 1.00 0.00 C ATOM 188 C GLU A 16 -3.947 -0.895 13.706 1.00 0.00 C ATOM 189 O GLU A 16 -3.054 -1.362 12.998 1.00 0.00 O ATOM 190 CB GLU A 16 -3.137 0.892 15.258 1.00 0.00 C ATOM 191 CG GLU A 16 -3.384 1.551 16.605 1.00 0.00 C ATOM 192 CD GLU A 16 -4.853 1.829 16.857 1.00 0.00 C ATOM 193 OE1 GLU A 16 -5.554 0.917 17.344 1.00 0.00 O ATOM 194 OE2 GLU A 16 -5.302 2.958 16.569 1.00 0.00 O ATOM 0 H GLU A 16 -1.813 -1.468 15.356 1.00 0.00 H new ATOM 0 HA GLU A 16 -4.621 -0.594 15.713 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.065 0.877 15.062 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.596 1.498 14.477 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.999 0.908 17.396 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.827 2.487 16.655 1.00 0.00 H new ATOM 201 N ALA A 17 -5.180 -0.675 13.263 1.00 0.00 N ATOM 202 CA ALA A 17 -5.564 -0.975 11.889 1.00 0.00 C ATOM 203 C ALA A 17 -4.561 -0.392 10.900 1.00 0.00 C ATOM 204 O ALA A 17 -4.498 0.823 10.707 1.00 0.00 O ATOM 205 CB ALA A 17 -6.960 -0.443 11.603 1.00 0.00 C ATOM 0 H ALA A 17 -5.931 -0.290 13.836 1.00 0.00 H new ATOM 0 HA ALA A 17 -5.568 -2.058 11.767 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.234 -0.674 10.574 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.674 -0.910 12.282 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.975 0.637 11.749 1.00 0.00 H new ATOM 211 N LEU A 18 -3.777 -1.264 10.276 1.00 0.00 N ATOM 212 CA LEU A 18 -2.776 -0.836 9.305 1.00 0.00 C ATOM 213 C LEU A 18 -3.434 -0.173 8.100 1.00 0.00 C ATOM 214 O LEU A 18 -4.406 -0.690 7.548 1.00 0.00 O ATOM 215 CB LEU A 18 -1.935 -2.030 8.850 1.00 0.00 C ATOM 216 CG LEU A 18 -1.283 -2.855 9.961 1.00 0.00 C ATOM 217 CD1 LEU A 18 -0.763 -4.173 9.411 1.00 0.00 C ATOM 218 CD2 LEU A 18 -0.159 -2.069 10.620 1.00 0.00 C ATOM 0 H LEU A 18 -3.815 -2.272 10.425 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.127 -0.105 9.788 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.569 -2.691 8.259 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.150 -1.665 8.188 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.038 -3.073 10.717 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.302 -4.747 10.215 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.590 -4.742 8.987 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.023 -3.977 8.635 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.293 -2.672 11.408 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.596 -1.820 9.875 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.560 -1.151 11.050 1.00 0.00 H new ATOM 230 N SER A 19 -2.896 0.973 7.694 1.00 0.00 N ATOM 231 CA SER A 19 -3.432 1.707 6.554 1.00 0.00 C ATOM 232 C SER A 19 -2.339 1.993 5.529 1.00 0.00 C ATOM 233 O SER A 19 -2.613 2.145 4.337 1.00 0.00 O ATOM 234 CB SER A 19 -4.067 3.019 7.018 1.00 0.00 C ATOM 235 OG SER A 19 -5.094 3.430 6.132 1.00 0.00 O ATOM 0 H SER A 19 -2.090 1.413 8.138 1.00 0.00 H new ATOM 0 HA SER A 19 -4.196 1.089 6.082 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.476 2.894 8.021 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.303 3.794 7.079 1.00 0.00 H new ATOM 0 HG SER A 19 -5.485 4.270 6.451 1.00 0.00 H new ATOM 241 N LEU A 20 -1.099 2.064 6.000 1.00 0.00 N ATOM 242 CA LEU A 20 0.038 2.332 5.126 1.00 0.00 C ATOM 243 C LEU A 20 0.907 1.089 4.968 1.00 0.00 C ATOM 244 O LEU A 20 0.748 0.110 5.698 1.00 0.00 O ATOM 245 CB LEU A 20 0.874 3.486 5.683 1.00 0.00 C ATOM 246 CG LEU A 20 0.208 4.862 5.673 1.00 0.00 C ATOM 247 CD1 LEU A 20 0.890 5.792 6.665 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.237 5.459 4.274 1.00 0.00 C ATOM 0 H LEU A 20 -0.855 1.940 6.983 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.347 2.611 4.145 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.150 3.246 6.710 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.799 3.548 5.110 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.833 4.742 5.974 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.403 6.767 6.644 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.817 5.371 7.668 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.940 5.905 6.395 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.241 6.438 4.286 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.271 5.564 3.945 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.297 4.803 3.587 1.00 0.00 H new ATOM 260 N PHE A 21 1.829 1.136 4.012 1.00 0.00 N ATOM 261 CA PHE A 21 2.726 0.014 3.759 1.00 0.00 C ATOM 262 C PHE A 21 4.118 0.506 3.375 1.00 0.00 C ATOM 263 O PHE A 21 4.266 1.377 2.517 1.00 0.00 O ATOM 264 CB PHE A 21 2.163 -0.876 2.648 1.00 0.00 C ATOM 265 CG PHE A 21 3.043 -2.045 2.313 1.00 0.00 C ATOM 266 CD1 PHE A 21 4.151 -1.883 1.495 1.00 0.00 C ATOM 267 CD2 PHE A 21 2.765 -3.306 2.814 1.00 0.00 C ATOM 268 CE1 PHE A 21 4.962 -2.958 1.184 1.00 0.00 C ATOM 269 CE2 PHE A 21 3.573 -4.385 2.507 1.00 0.00 C ATOM 270 CZ PHE A 21 4.674 -4.210 1.692 1.00 0.00 C ATOM 0 H PHE A 21 1.975 1.939 3.400 1.00 0.00 H new ATOM 0 HA PHE A 21 2.806 -0.569 4.677 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.183 -1.244 2.950 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.015 -0.274 1.751 1.00 0.00 H new ATOM 0 HD1 PHE A 21 4.383 -0.906 1.097 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.906 -3.448 3.453 1.00 0.00 H new ATOM 0 HE1 PHE A 21 5.821 -2.819 0.544 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.344 -5.363 2.904 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.309 -5.050 1.452 1.00 0.00 H new ATOM 280 N CYS A 22 5.136 -0.057 4.016 1.00 0.00 N ATOM 281 CA CYS A 22 6.517 0.323 3.745 1.00 0.00 C ATOM 282 C CYS A 22 7.129 -0.577 2.675 1.00 0.00 C ATOM 283 O CYS A 22 7.120 -1.802 2.801 1.00 0.00 O ATOM 284 CB CYS A 22 7.349 0.251 5.026 1.00 0.00 C ATOM 285 SG CYS A 22 9.004 0.998 4.881 1.00 0.00 S ATOM 0 H CYS A 22 5.030 -0.779 4.728 1.00 0.00 H new ATOM 0 HA CYS A 22 6.520 1.349 3.376 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.806 0.751 5.828 1.00 0.00 H new ATOM 0 HB3 CYS A 22 7.458 -0.794 5.317 1.00 0.00 H new ATOM 0 HG CYS A 22 8.987 1.916 3.961 1.00 0.00 H new ATOM 290 N TYR A 23 7.659 0.038 1.625 1.00 0.00 N ATOM 291 CA TYR A 23 8.274 -0.707 0.532 1.00 0.00 C ATOM 292 C TYR A 23 9.628 -1.271 0.952 1.00 0.00 C ATOM 293 O TYR A 23 9.911 -2.450 0.745 1.00 0.00 O ATOM 294 CB TYR A 23 8.441 0.191 -0.695 1.00 0.00 C ATOM 295 CG TYR A 23 7.267 0.141 -1.646 1.00 0.00 C ATOM 296 CD1 TYR A 23 7.032 -0.981 -2.432 1.00 0.00 C ATOM 297 CD2 TYR A 23 6.393 1.215 -1.760 1.00 0.00 C ATOM 298 CE1 TYR A 23 5.961 -1.031 -3.303 1.00 0.00 C ATOM 299 CE2 TYR A 23 5.318 1.173 -2.627 1.00 0.00 C ATOM 300 CZ TYR A 23 5.107 0.048 -3.397 1.00 0.00 C ATOM 301 OH TYR A 23 4.038 0.003 -4.263 1.00 0.00 O ATOM 0 H TYR A 23 7.676 1.051 1.507 1.00 0.00 H new ATOM 0 HA TYR A 23 7.617 -1.539 0.278 1.00 0.00 H new ATOM 0 HB2 TYR A 23 8.587 1.220 -0.365 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.344 -0.103 -1.230 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.698 -1.828 -2.361 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.557 2.098 -1.160 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.793 -1.910 -3.907 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.647 2.016 -2.701 1.00 0.00 H new ATOM 0 HH TYR A 23 3.536 0.843 -4.207 1.00 0.00 H new ATOM 311 N GLU A 24 10.460 -0.418 1.543 1.00 0.00 N ATOM 312 CA GLU A 24 11.784 -0.831 1.991 1.00 0.00 C ATOM 313 C GLU A 24 11.711 -2.143 2.768 1.00 0.00 C ATOM 314 O GLU A 24 12.283 -3.153 2.357 1.00 0.00 O ATOM 315 CB GLU A 24 12.413 0.257 2.864 1.00 0.00 C ATOM 316 CG GLU A 24 13.117 1.344 2.069 1.00 0.00 C ATOM 317 CD GLU A 24 14.499 0.926 1.606 1.00 0.00 C ATOM 318 OE1 GLU A 24 15.107 0.057 2.265 1.00 0.00 O ATOM 319 OE2 GLU A 24 14.973 1.469 0.586 1.00 0.00 O ATOM 0 H GLU A 24 10.240 0.562 1.722 1.00 0.00 H new ATOM 0 HA GLU A 24 12.406 -0.985 1.110 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.636 0.713 3.478 1.00 0.00 H new ATOM 0 HB3 GLU A 24 13.128 -0.204 3.545 1.00 0.00 H new ATOM 0 HG2 GLU A 24 12.511 1.605 1.201 1.00 0.00 H new ATOM 0 HG3 GLU A 24 13.199 2.242 2.682 1.00 0.00 H new ATOM 326 N ASP A 25 11.004 -2.119 3.893 1.00 0.00 N ATOM 327 CA ASP A 25 10.855 -3.305 4.727 1.00 0.00 C ATOM 328 C ASP A 25 9.976 -4.346 4.041 1.00 0.00 C ATOM 329 O ASP A 25 9.935 -5.505 4.452 1.00 0.00 O ATOM 330 CB ASP A 25 10.257 -2.929 6.084 1.00 0.00 C ATOM 331 CG ASP A 25 11.088 -1.894 6.816 1.00 0.00 C ATOM 332 OD1 ASP A 25 12.306 -1.817 6.552 1.00 0.00 O ATOM 333 OD2 ASP A 25 10.521 -1.162 7.655 1.00 0.00 O ATOM 0 H ASP A 25 10.525 -1.291 4.248 1.00 0.00 H new ATOM 0 HA ASP A 25 11.844 -3.736 4.881 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.248 -2.544 5.939 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.171 -3.824 6.700 1.00 0.00 H new ATOM 338 N GLN A 26 9.275 -3.923 2.994 1.00 0.00 N ATOM 339 CA GLN A 26 8.395 -4.819 2.253 1.00 0.00 C ATOM 340 C GLN A 26 7.317 -5.399 3.162 1.00 0.00 C ATOM 341 O GLN A 26 7.024 -6.593 3.108 1.00 0.00 O ATOM 342 CB GLN A 26 9.204 -5.950 1.615 1.00 0.00 C ATOM 343 CG GLN A 26 8.632 -6.436 0.293 1.00 0.00 C ATOM 344 CD GLN A 26 7.131 -6.246 0.201 1.00 0.00 C ATOM 345 OE1 GLN A 26 6.358 -7.119 0.596 1.00 0.00 O ATOM 346 NE2 GLN A 26 6.711 -5.100 -0.322 1.00 0.00 N ATOM 0 H GLN A 26 9.299 -2.967 2.640 1.00 0.00 H new ATOM 0 HA GLN A 26 7.909 -4.241 1.467 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.227 -5.609 1.455 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.253 -6.788 2.310 1.00 0.00 H new ATOM 0 HG2 GLN A 26 9.113 -5.900 -0.525 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.869 -7.492 0.165 1.00 0.00 H new ATOM 0 HE21 GLN A 26 7.388 -4.405 -0.636 1.00 0.00 H new ATOM 0 HE22 GLN A 26 5.712 -4.915 -0.409 1.00 0.00 H new ATOM 355 N GLU A 27 6.730 -4.545 3.995 1.00 0.00 N ATOM 356 CA GLU A 27 5.685 -4.975 4.917 1.00 0.00 C ATOM 357 C GLU A 27 4.711 -3.836 5.205 1.00 0.00 C ATOM 358 O GLU A 27 4.963 -2.685 4.848 1.00 0.00 O ATOM 359 CB GLU A 27 6.302 -5.476 6.225 1.00 0.00 C ATOM 360 CG GLU A 27 6.882 -4.368 7.088 1.00 0.00 C ATOM 361 CD GLU A 27 7.207 -4.834 8.494 1.00 0.00 C ATOM 362 OE1 GLU A 27 7.954 -5.825 8.632 1.00 0.00 O ATOM 363 OE2 GLU A 27 6.714 -4.208 9.456 1.00 0.00 O ATOM 0 H GLU A 27 6.960 -3.553 4.050 1.00 0.00 H new ATOM 0 HA GLU A 27 5.135 -5.791 4.447 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.541 -6.009 6.795 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.088 -6.195 5.994 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.787 -3.983 6.618 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.172 -3.542 7.138 1.00 0.00 H new ATOM 370 N ALA A 28 3.598 -4.166 5.851 1.00 0.00 N ATOM 371 CA ALA A 28 2.587 -3.171 6.188 1.00 0.00 C ATOM 372 C ALA A 28 2.869 -2.541 7.548 1.00 0.00 C ATOM 373 O ALA A 28 3.331 -3.212 8.471 1.00 0.00 O ATOM 374 CB ALA A 28 1.202 -3.801 6.173 1.00 0.00 C ATOM 0 H ALA A 28 3.373 -5.114 6.152 1.00 0.00 H new ATOM 0 HA ALA A 28 2.624 -2.382 5.437 1.00 0.00 H new ATOM 0 HB1 ALA A 28 0.457 -3.047 6.426 1.00 0.00 H new ATOM 0 HB2 ALA A 28 0.994 -4.198 5.179 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.162 -4.610 6.902 1.00 0.00 H new ATOM 380 N VAL A 29 2.589 -1.246 7.664 1.00 0.00 N ATOM 381 CA VAL A 29 2.812 -0.525 8.911 1.00 0.00 C ATOM 382 C VAL A 29 1.649 0.411 9.221 1.00 0.00 C ATOM 383 O VAL A 29 1.001 0.934 8.314 1.00 0.00 O ATOM 384 CB VAL A 29 4.116 0.293 8.861 1.00 0.00 C ATOM 385 CG1 VAL A 29 5.315 -0.624 8.672 1.00 0.00 C ATOM 386 CG2 VAL A 29 4.050 1.333 7.752 1.00 0.00 C ATOM 0 H VAL A 29 2.207 -0.676 6.909 1.00 0.00 H new ATOM 0 HA VAL A 29 2.892 -1.274 9.699 1.00 0.00 H new ATOM 0 HB VAL A 29 4.234 0.815 9.811 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.227 -0.028 8.639 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.370 -1.327 9.504 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.208 -1.175 7.738 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.980 1.902 7.731 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.908 0.834 6.793 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.215 2.009 7.936 1.00 0.00 H new ATOM 396 N CYS A 30 1.390 0.619 10.507 1.00 0.00 N ATOM 397 CA CYS A 30 0.305 1.492 10.938 1.00 0.00 C ATOM 398 C CYS A 30 0.678 2.959 10.743 1.00 0.00 C ATOM 399 O CYS A 30 1.857 3.308 10.680 1.00 0.00 O ATOM 400 CB CYS A 30 -0.034 1.231 12.407 1.00 0.00 C ATOM 401 SG CYS A 30 1.329 1.590 13.561 1.00 0.00 S ATOM 0 H CYS A 30 1.917 0.194 11.270 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.570 1.273 10.326 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.898 1.836 12.682 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.327 0.187 12.521 1.00 0.00 H new ATOM 0 HG CYS A 30 2.465 1.322 12.988 1.00 0.00 H new ATOM 406 N LEU A 31 -0.336 3.813 10.649 1.00 0.00 N ATOM 407 CA LEU A 31 -0.116 5.243 10.461 1.00 0.00 C ATOM 408 C LEU A 31 0.989 5.749 11.383 1.00 0.00 C ATOM 409 O LEU A 31 1.850 6.525 10.968 1.00 0.00 O ATOM 410 CB LEU A 31 -1.409 6.016 10.723 1.00 0.00 C ATOM 411 CG LEU A 31 -1.959 5.941 12.148 1.00 0.00 C ATOM 412 CD1 LEU A 31 -1.419 7.087 12.989 1.00 0.00 C ATOM 413 CD2 LEU A 31 -3.481 5.959 12.134 1.00 0.00 C ATOM 0 H LEU A 31 -1.318 3.540 10.700 1.00 0.00 H new ATOM 0 HA LEU A 31 0.194 5.406 9.429 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.239 7.064 10.475 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -2.174 5.647 10.040 1.00 0.00 H new ATOM 0 HG LEU A 31 -1.631 5.003 12.595 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.821 7.017 14.000 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.331 7.030 13.026 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.717 8.037 12.544 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.855 5.905 13.156 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.830 6.881 11.668 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -3.850 5.104 11.567 1.00 0.00 H new ATOM 425 N ILE A 32 0.958 5.304 12.635 1.00 0.00 N ATOM 426 CA ILE A 32 1.958 5.710 13.614 1.00 0.00 C ATOM 427 C ILE A 32 3.362 5.332 13.155 1.00 0.00 C ATOM 428 O ILE A 32 4.277 6.156 13.177 1.00 0.00 O ATOM 429 CB ILE A 32 1.690 5.071 14.990 1.00 0.00 C ATOM 430 CG1 ILE A 32 0.287 5.433 15.480 1.00 0.00 C ATOM 431 CG2 ILE A 32 2.740 5.520 15.995 1.00 0.00 C ATOM 432 CD1 ILE A 32 -0.287 4.434 16.461 1.00 0.00 C ATOM 0 H ILE A 32 0.251 4.662 12.995 1.00 0.00 H new ATOM 0 HA ILE A 32 1.888 6.794 13.706 1.00 0.00 H new ATOM 0 HB ILE A 32 1.751 3.987 14.889 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.318 6.416 15.951 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.380 5.511 14.621 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.538 5.060 16.962 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.728 5.217 15.649 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.708 6.605 16.095 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.283 4.755 16.766 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.350 3.454 15.988 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.358 4.373 17.337 1.00 0.00 H new ATOM 444 N CYS A 33 3.525 4.081 12.738 1.00 0.00 N ATOM 445 CA CYS A 33 4.817 3.593 12.271 1.00 0.00 C ATOM 446 C CYS A 33 5.389 4.510 11.193 1.00 0.00 C ATOM 447 O CYS A 33 6.465 5.084 11.359 1.00 0.00 O ATOM 448 CB CYS A 33 4.681 2.170 11.726 1.00 0.00 C ATOM 449 SG CYS A 33 4.907 0.868 12.981 1.00 0.00 S ATOM 0 H CYS A 33 2.778 3.387 12.714 1.00 0.00 H new ATOM 0 HA CYS A 33 5.503 3.587 13.118 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.695 2.058 11.275 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.413 2.025 10.932 1.00 0.00 H new ATOM 0 HG CYS A 33 3.947 -0.002 12.881 1.00 0.00 H new ATOM 454 N ALA A 34 4.660 4.642 10.090 1.00 0.00 N ATOM 455 CA ALA A 34 5.092 5.490 8.986 1.00 0.00 C ATOM 456 C ALA A 34 5.862 6.704 9.496 1.00 0.00 C ATOM 457 O ALA A 34 6.877 7.094 8.919 1.00 0.00 O ATOM 458 CB ALA A 34 3.894 5.932 8.159 1.00 0.00 C ATOM 0 H ALA A 34 3.767 4.173 9.937 1.00 0.00 H new ATOM 0 HA ALA A 34 5.761 4.907 8.353 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.232 6.565 7.338 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.387 5.055 7.756 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.204 6.493 8.789 1.00 0.00 H new ATOM 464 N ILE A 35 5.371 7.298 10.578 1.00 0.00 N ATOM 465 CA ILE A 35 6.014 8.468 11.165 1.00 0.00 C ATOM 466 C ILE A 35 7.529 8.299 11.208 1.00 0.00 C ATOM 467 O ILE A 35 8.274 9.173 10.767 1.00 0.00 O ATOM 468 CB ILE A 35 5.498 8.738 12.590 1.00 0.00 C ATOM 469 CG1 ILE A 35 3.978 8.912 12.582 1.00 0.00 C ATOM 470 CG2 ILE A 35 6.174 9.970 13.174 1.00 0.00 C ATOM 471 CD1 ILE A 35 3.510 10.093 11.760 1.00 0.00 C ATOM 0 H ILE A 35 4.530 6.989 11.066 1.00 0.00 H new ATOM 0 HA ILE A 35 5.764 9.318 10.530 1.00 0.00 H new ATOM 0 HB ILE A 35 5.743 7.881 13.217 1.00 0.00 H new ATOM 0 HG12 ILE A 35 3.518 8.004 12.193 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.629 9.032 13.607 1.00 0.00 H new ATOM 0 HG21 ILE A 35 5.799 10.148 14.182 1.00 0.00 H new ATOM 0 HG22 ILE A 35 7.252 9.811 13.211 1.00 0.00 H new ATOM 0 HG23 ILE A 35 5.957 10.835 12.548 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.423 10.156 11.799 1.00 0.00 H new ATOM 0 HD12 ILE A 35 3.941 11.010 12.162 1.00 0.00 H new ATOM 0 HD13 ILE A 35 3.829 9.966 10.726 1.00 0.00 H new ATOM 483 N SER A 36 7.978 7.167 11.741 1.00 0.00 N ATOM 484 CA SER A 36 9.404 6.883 11.844 1.00 0.00 C ATOM 485 C SER A 36 9.997 6.573 10.473 1.00 0.00 C ATOM 486 O SER A 36 10.873 7.287 9.986 1.00 0.00 O ATOM 487 CB SER A 36 9.645 5.709 12.795 1.00 0.00 C ATOM 488 OG SER A 36 9.417 6.087 14.141 1.00 0.00 O ATOM 0 H SER A 36 7.374 6.432 12.108 1.00 0.00 H new ATOM 0 HA SER A 36 9.898 7.770 12.241 1.00 0.00 H new ATOM 0 HB2 SER A 36 8.987 4.882 12.530 1.00 0.00 H new ATOM 0 HB3 SER A 36 10.668 5.351 12.683 1.00 0.00 H new ATOM 0 HG SER A 36 9.576 5.319 14.728 1.00 0.00 H new ATOM 494 N HIS A 37 9.511 5.500 9.855 1.00 0.00 N ATOM 495 CA HIS A 37 9.991 5.094 8.539 1.00 0.00 C ATOM 496 C HIS A 37 10.305 6.311 7.675 1.00 0.00 C ATOM 497 O HIS A 37 11.460 6.558 7.326 1.00 0.00 O ATOM 498 CB HIS A 37 8.952 4.214 7.843 1.00 0.00 C ATOM 499 CG HIS A 37 8.670 2.934 8.568 1.00 0.00 C ATOM 500 ND1 HIS A 37 9.398 1.780 8.369 1.00 0.00 N ATOM 501 CD2 HIS A 37 7.733 2.630 9.497 1.00 0.00 C ATOM 502 CE1 HIS A 37 8.920 0.821 9.143 1.00 0.00 C ATOM 503 NE2 HIS A 37 7.910 1.312 9.837 1.00 0.00 N ATOM 0 H HIS A 37 8.786 4.897 10.244 1.00 0.00 H new ATOM 0 HA HIS A 37 10.908 4.522 8.675 1.00 0.00 H new ATOM 0 HB2 HIS A 37 8.023 4.775 7.739 1.00 0.00 H new ATOM 0 HB3 HIS A 37 9.299 3.983 6.836 1.00 0.00 H new ATOM 0 HD1 HIS A 37 10.183 1.682 7.725 1.00 0.00 H new ATOM 0 HD2 HIS A 37 6.986 3.300 9.896 1.00 0.00 H new ATOM 0 HE1 HIS A 37 9.292 -0.191 9.198 1.00 0.00 H new ATOM 511 N THR A 38 9.268 7.070 7.331 1.00 0.00 N ATOM 512 CA THR A 38 9.432 8.260 6.506 1.00 0.00 C ATOM 513 C THR A 38 10.725 8.991 6.848 1.00 0.00 C ATOM 514 O THR A 38 11.465 9.414 5.958 1.00 0.00 O ATOM 515 CB THR A 38 8.247 9.229 6.677 1.00 0.00 C ATOM 516 OG1 THR A 38 7.040 8.492 6.900 1.00 0.00 O ATOM 517 CG2 THR A 38 8.089 10.111 5.447 1.00 0.00 C ATOM 0 H THR A 38 8.306 6.881 7.612 1.00 0.00 H new ATOM 0 HA THR A 38 9.471 7.924 5.470 1.00 0.00 H new ATOM 0 HB THR A 38 8.447 9.866 7.539 1.00 0.00 H new ATOM 0 HG1 THR A 38 6.936 8.317 7.859 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.246 10.787 5.590 1.00 0.00 H new ATOM 0 HG22 THR A 38 8.999 10.692 5.297 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.909 9.486 4.572 1.00 0.00 H new ATOM 525 N HIS A 39 10.993 9.138 8.141 1.00 0.00 N ATOM 526 CA HIS A 39 12.199 9.818 8.600 1.00 0.00 C ATOM 527 C HIS A 39 13.449 9.055 8.173 1.00 0.00 C ATOM 528 O HIS A 39 14.443 9.653 7.762 1.00 0.00 O ATOM 529 CB HIS A 39 12.177 9.971 10.121 1.00 0.00 C ATOM 530 CG HIS A 39 13.194 10.939 10.641 1.00 0.00 C ATOM 531 ND1 HIS A 39 12.883 12.230 11.014 1.00 0.00 N ATOM 532 CD2 HIS A 39 14.524 10.799 10.851 1.00 0.00 C ATOM 533 CE1 HIS A 39 13.978 12.842 11.429 1.00 0.00 C ATOM 534 NE2 HIS A 39 14.988 11.995 11.341 1.00 0.00 N ATOM 0 H HIS A 39 10.391 8.795 8.890 1.00 0.00 H new ATOM 0 HA HIS A 39 12.224 10.807 8.143 1.00 0.00 H new ATOM 0 HB2 HIS A 39 11.184 10.298 10.430 1.00 0.00 H new ATOM 0 HB3 HIS A 39 12.348 8.996 10.578 1.00 0.00 H new ATOM 0 HD2 HIS A 39 15.111 9.911 10.667 1.00 0.00 H new ATOM 0 HE1 HIS A 39 14.037 13.861 11.780 1.00 0.00 H new ATOM 0 HE2 HIS A 39 15.955 12.197 11.596 1.00 0.00 H new ATOM 542 N ARG A 40 13.392 7.731 8.273 1.00 0.00 N ATOM 543 CA ARG A 40 14.520 6.887 7.898 1.00 0.00 C ATOM 544 C ARG A 40 14.544 6.648 6.391 1.00 0.00 C ATOM 545 O ARG A 40 14.844 5.547 5.932 1.00 0.00 O ATOM 546 CB ARG A 40 14.450 5.548 8.636 1.00 0.00 C ATOM 547 CG ARG A 40 14.845 5.639 10.101 1.00 0.00 C ATOM 548 CD ARG A 40 15.150 4.267 10.681 1.00 0.00 C ATOM 549 NE ARG A 40 15.964 4.353 11.891 1.00 0.00 N ATOM 550 CZ ARG A 40 16.491 3.296 12.499 1.00 0.00 C ATOM 551 NH1 ARG A 40 16.291 2.079 12.012 1.00 0.00 N ATOM 552 NH2 ARG A 40 17.220 3.455 13.596 1.00 0.00 N ATOM 0 H ARG A 40 12.577 7.220 8.611 1.00 0.00 H new ATOM 0 HA ARG A 40 15.437 7.403 8.181 1.00 0.00 H new ATOM 0 HB2 ARG A 40 13.435 5.157 8.566 1.00 0.00 H new ATOM 0 HB3 ARG A 40 15.103 4.833 8.136 1.00 0.00 H new ATOM 0 HG2 ARG A 40 15.719 6.282 10.204 1.00 0.00 H new ATOM 0 HG3 ARG A 40 14.039 6.104 10.668 1.00 0.00 H new ATOM 0 HD2 ARG A 40 14.216 3.754 10.908 1.00 0.00 H new ATOM 0 HD3 ARG A 40 15.671 3.666 9.936 1.00 0.00 H new ATOM 0 HE ARG A 40 16.137 5.275 12.291 1.00 0.00 H new ATOM 0 HH11 ARG A 40 15.731 1.953 11.169 1.00 0.00 H new ATOM 0 HH12 ARG A 40 16.697 1.269 12.481 1.00 0.00 H new ATOM 0 HH21 ARG A 40 17.376 4.390 13.973 1.00 0.00 H new ATOM 0 HH22 ARG A 40 17.624 2.643 14.062 1.00 0.00 H new ATOM 566 N ALA A 41 14.225 7.688 5.628 1.00 0.00 N ATOM 567 CA ALA A 41 14.212 7.593 4.174 1.00 0.00 C ATOM 568 C ALA A 41 13.530 6.308 3.714 1.00 0.00 C ATOM 569 O ALA A 41 13.941 5.693 2.730 1.00 0.00 O ATOM 570 CB ALA A 41 15.630 7.665 3.627 1.00 0.00 C ATOM 0 H ALA A 41 13.972 8.606 5.993 1.00 0.00 H new ATOM 0 HA ALA A 41 13.641 8.436 3.785 1.00 0.00 H new ATOM 0 HB1 ALA A 41 15.605 7.593 2.540 1.00 0.00 H new ATOM 0 HB2 ALA A 41 16.084 8.612 3.917 1.00 0.00 H new ATOM 0 HB3 ALA A 41 16.218 6.841 4.032 1.00 0.00 H new ATOM 576 N HIS A 42 12.487 5.908 4.433 1.00 0.00 N ATOM 577 CA HIS A 42 11.748 4.695 4.099 1.00 0.00 C ATOM 578 C HIS A 42 10.482 5.029 3.315 1.00 0.00 C ATOM 579 O HIS A 42 9.652 5.821 3.762 1.00 0.00 O ATOM 580 CB HIS A 42 11.386 3.926 5.370 1.00 0.00 C ATOM 581 CG HIS A 42 12.425 2.929 5.782 1.00 0.00 C ATOM 582 ND1 HIS A 42 12.143 1.830 6.567 1.00 0.00 N ATOM 583 CD2 HIS A 42 13.750 2.867 5.513 1.00 0.00 C ATOM 584 CE1 HIS A 42 13.251 1.137 6.764 1.00 0.00 C ATOM 585 NE2 HIS A 42 14.240 1.745 6.134 1.00 0.00 N ATOM 0 H HIS A 42 12.134 6.405 5.251 1.00 0.00 H new ATOM 0 HA HIS A 42 12.387 4.070 3.475 1.00 0.00 H new ATOM 0 HB2 HIS A 42 11.232 4.636 6.183 1.00 0.00 H new ATOM 0 HB3 HIS A 42 10.439 3.409 5.215 1.00 0.00 H new ATOM 0 HD2 HIS A 42 14.317 3.570 4.920 1.00 0.00 H new ATOM 0 HE1 HIS A 42 13.334 0.228 7.342 1.00 0.00 H new ATOM 0 HE2 HIS A 42 15.210 1.432 6.112 1.00 0.00 H new ATOM 593 N THR A 43 10.341 4.420 2.141 1.00 0.00 N ATOM 594 CA THR A 43 9.179 4.654 1.294 1.00 0.00 C ATOM 595 C THR A 43 7.903 4.149 1.959 1.00 0.00 C ATOM 596 O THR A 43 7.855 3.025 2.458 1.00 0.00 O ATOM 597 CB THR A 43 9.336 3.969 -0.077 1.00 0.00 C ATOM 598 OG1 THR A 43 10.455 4.524 -0.777 1.00 0.00 O ATOM 599 CG2 THR A 43 8.075 4.135 -0.912 1.00 0.00 C ATOM 0 H THR A 43 11.018 3.761 1.756 1.00 0.00 H new ATOM 0 HA THR A 43 9.107 5.732 1.147 1.00 0.00 H new ATOM 0 HB THR A 43 9.505 2.905 0.090 1.00 0.00 H new ATOM 0 HG1 THR A 43 10.549 4.082 -1.647 1.00 0.00 H new ATOM 0 HG21 THR A 43 8.209 3.643 -1.876 1.00 0.00 H new ATOM 0 HG22 THR A 43 7.231 3.685 -0.390 1.00 0.00 H new ATOM 0 HG23 THR A 43 7.880 5.196 -1.070 1.00 0.00 H new ATOM 607 N VAL A 44 6.871 4.986 1.961 1.00 0.00 N ATOM 608 CA VAL A 44 5.594 4.624 2.563 1.00 0.00 C ATOM 609 C VAL A 44 4.429 5.029 1.667 1.00 0.00 C ATOM 610 O VAL A 44 4.340 6.174 1.225 1.00 0.00 O ATOM 611 CB VAL A 44 5.417 5.282 3.945 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.061 4.929 4.535 1.00 0.00 C ATOM 613 CG2 VAL A 44 6.541 4.864 4.881 1.00 0.00 C ATOM 0 H VAL A 44 6.894 5.920 1.552 1.00 0.00 H new ATOM 0 HA VAL A 44 5.597 3.541 2.683 1.00 0.00 H new ATOM 0 HB VAL A 44 5.461 6.364 3.822 1.00 0.00 H new ATOM 0 HG11 VAL A 44 3.954 5.403 5.511 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.272 5.283 3.871 1.00 0.00 H new ATOM 0 HG13 VAL A 44 3.983 3.847 4.646 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.401 5.338 5.853 1.00 0.00 H new ATOM 0 HG22 VAL A 44 6.531 3.781 5.001 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.498 5.174 4.461 1.00 0.00 H new ATOM 623 N VAL A 45 3.536 4.080 1.402 1.00 0.00 N ATOM 624 CA VAL A 45 2.374 4.338 0.559 1.00 0.00 C ATOM 625 C VAL A 45 1.128 3.662 1.120 1.00 0.00 C ATOM 626 O VAL A 45 1.195 2.614 1.761 1.00 0.00 O ATOM 627 CB VAL A 45 2.607 3.848 -0.882 1.00 0.00 C ATOM 628 CG1 VAL A 45 3.874 4.461 -1.457 1.00 0.00 C ATOM 629 CG2 VAL A 45 2.674 2.329 -0.923 1.00 0.00 C ATOM 0 H VAL A 45 3.595 3.126 1.759 1.00 0.00 H new ATOM 0 HA VAL A 45 2.224 5.418 0.547 1.00 0.00 H new ATOM 0 HB VAL A 45 1.766 4.169 -1.497 1.00 0.00 H new ATOM 0 HG11 VAL A 45 4.022 4.103 -2.476 1.00 0.00 H new ATOM 0 HG12 VAL A 45 3.782 5.547 -1.464 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.728 4.173 -0.844 1.00 0.00 H new ATOM 0 HG21 VAL A 45 2.839 2.000 -1.949 1.00 0.00 H new ATOM 0 HG22 VAL A 45 3.495 1.984 -0.295 1.00 0.00 H new ATOM 0 HG23 VAL A 45 1.736 1.913 -0.555 1.00 0.00 H new ATOM 639 N PRO A 46 -0.039 4.276 0.873 1.00 0.00 N ATOM 640 CA PRO A 46 -1.324 3.750 1.343 1.00 0.00 C ATOM 641 C PRO A 46 -1.730 2.473 0.616 1.00 0.00 C ATOM 642 O PRO A 46 -1.609 2.377 -0.606 1.00 0.00 O ATOM 643 CB PRO A 46 -2.307 4.881 1.026 1.00 0.00 C ATOM 644 CG PRO A 46 -1.679 5.623 -0.103 1.00 0.00 C ATOM 645 CD PRO A 46 -0.194 5.529 0.115 1.00 0.00 C ATOM 0 HA PRO A 46 -1.291 3.477 2.398 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -3.285 4.489 0.747 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -2.458 5.528 1.890 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -1.961 5.187 -1.061 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -2.006 6.663 -0.117 1.00 0.00 H new ATOM 0 HD2 PRO A 46 0.350 5.497 -0.829 1.00 0.00 H new ATOM 0 HD3 PRO A 46 0.185 6.385 0.672 1.00 0.00 H new ATOM 653 N LEU A 47 -2.211 1.494 1.374 1.00 0.00 N ATOM 654 CA LEU A 47 -2.635 0.221 0.801 1.00 0.00 C ATOM 655 C LEU A 47 -3.933 0.382 0.017 1.00 0.00 C ATOM 656 O LEU A 47 -3.965 0.183 -1.198 1.00 0.00 O ATOM 657 CB LEU A 47 -2.819 -0.822 1.905 1.00 0.00 C ATOM 658 CG LEU A 47 -1.537 -1.445 2.460 1.00 0.00 C ATOM 659 CD1 LEU A 47 -1.011 -0.630 3.631 1.00 0.00 C ATOM 660 CD2 LEU A 47 -1.784 -2.887 2.879 1.00 0.00 C ATOM 0 H LEU A 47 -2.317 1.557 2.386 1.00 0.00 H new ATOM 0 HA LEU A 47 -1.858 -0.117 0.116 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -3.360 -0.358 2.729 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.451 -1.622 1.520 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.783 -1.440 1.673 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -0.099 -1.088 4.013 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.796 0.386 3.300 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.761 -0.602 4.421 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -0.862 -3.315 3.271 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -2.554 -2.915 3.650 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -2.114 -3.465 2.016 1.00 0.00 H new