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 37 HIS : no HD1:sc= -0.492 X(o=-0.47,f=-0.27) USER MOD Set 1.2: A 38 THR OG1 : rot -11:sc= 0.0197 USER MOD Set 2.1: A 11 CYS SG : rot -157:sc= -0.571 USER MOD Set 2.2: A 14 HIS : no HD1:sc= -0.879 K(o=-3,f=-5.5!) USER MOD Set 2.3: A 30 CYS SG : rot -112:sc= -0.452 USER MOD Set 2.4: A 33 CYS SG : rot 72:sc= -1.07 USER MOD Set 3.1: A 22 CYS SG : rot -145:sc= 0.147 USER MOD Set 3.2: A 39 HIS : no HD1:sc= -0.804 K(o=-1.2,f=-2.1) USER MOD Set 3.3: A 42 HIS : no HE2:sc= -0.568 K(o=-1.2,f=-4.6) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.0899 K(o=-0.09,f=-1.1!) USER MOD Single : A 15 HIS : no HD1:sc= -0.222 X(o=-0.22,f=-0.082) 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= -0.603 K(o=-0.6,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N SER A 9 -4.114 -6.403 -3.950 1.00 0.00 N ATOM 82 CA SER A 9 -3.121 -6.686 -2.920 1.00 0.00 C ATOM 83 C SER A 9 -2.968 -5.501 -1.972 1.00 0.00 C ATOM 84 O SER A 9 -3.691 -4.509 -2.077 1.00 0.00 O ATOM 85 CB SER A 9 -1.772 -7.020 -3.560 1.00 0.00 C ATOM 86 OG SER A 9 -1.780 -8.323 -4.116 1.00 0.00 O ATOM 0 HA SER A 9 -3.465 -7.546 -2.345 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.544 -6.291 -4.338 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.983 -6.945 -2.812 1.00 0.00 H new ATOM 0 HG SER A 9 -0.907 -8.512 -4.520 1.00 0.00 H new ATOM 92 N LEU A 10 -2.022 -5.610 -1.046 1.00 0.00 N ATOM 93 CA LEU A 10 -1.772 -4.548 -0.078 1.00 0.00 C ATOM 94 C LEU A 10 -0.296 -4.496 0.305 1.00 0.00 C ATOM 95 O LEU A 10 0.287 -5.502 0.711 1.00 0.00 O ATOM 96 CB LEU A 10 -2.628 -4.759 1.172 1.00 0.00 C ATOM 97 CG LEU A 10 -4.141 -4.768 0.955 1.00 0.00 C ATOM 98 CD1 LEU A 10 -4.855 -5.283 2.195 1.00 0.00 C ATOM 99 CD2 LEU A 10 -4.637 -3.376 0.592 1.00 0.00 C ATOM 0 H LEU A 10 -1.415 -6.424 -0.945 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.042 -3.598 -0.540 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.341 -5.706 1.629 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.389 -3.974 1.889 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.365 -5.439 0.126 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.931 -5.282 2.022 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.523 -6.299 2.411 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.623 -4.638 3.043 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.716 -3.402 0.441 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.400 -2.683 1.399 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.151 -3.044 -0.325 1.00 0.00 H new ATOM 111 N CYS A 11 0.303 -3.317 0.174 1.00 0.00 N ATOM 112 CA CYS A 11 1.710 -3.133 0.508 1.00 0.00 C ATOM 113 C CYS A 11 2.063 -3.863 1.800 1.00 0.00 C ATOM 114 O CYS A 11 1.347 -3.791 2.799 1.00 0.00 O ATOM 115 CB CYS A 11 2.032 -1.644 0.647 1.00 0.00 C ATOM 116 SG CYS A 11 3.770 -1.223 0.300 1.00 0.00 S ATOM 0 H CYS A 11 -0.164 -2.475 -0.161 1.00 0.00 H new ATOM 0 HA CYS A 11 2.307 -3.554 -0.301 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.391 -1.080 -0.030 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.787 -1.323 1.660 1.00 0.00 H new ATOM 0 HG CYS A 11 4.072 -0.105 0.890 1.00 0.00 H new ATOM 121 N PRO A 12 3.194 -4.585 1.782 1.00 0.00 N ATOM 122 CA PRO A 12 3.668 -5.342 2.944 1.00 0.00 C ATOM 123 C PRO A 12 4.150 -4.434 4.070 1.00 0.00 C ATOM 124 O PRO A 12 4.528 -4.907 5.142 1.00 0.00 O ATOM 125 CB PRO A 12 4.833 -6.161 2.382 1.00 0.00 C ATOM 126 CG PRO A 12 5.313 -5.380 1.208 1.00 0.00 C ATOM 127 CD PRO A 12 4.096 -4.716 0.626 1.00 0.00 C ATOM 0 HA PRO A 12 2.877 -5.948 3.386 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.622 -6.287 3.123 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.510 -7.159 2.088 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.055 -4.640 1.509 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.790 -6.031 0.475 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.337 -3.746 0.192 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.650 -5.318 -0.166 1.00 0.00 H new ATOM 135 N GLN A 13 4.133 -3.129 3.820 1.00 0.00 N ATOM 136 CA GLN A 13 4.569 -2.155 4.814 1.00 0.00 C ATOM 137 C GLN A 13 3.494 -1.100 5.051 1.00 0.00 C ATOM 138 O GLN A 13 3.293 -0.645 6.177 1.00 0.00 O ATOM 139 CB GLN A 13 5.869 -1.484 4.367 1.00 0.00 C ATOM 140 CG GLN A 13 6.301 -0.335 5.263 1.00 0.00 C ATOM 141 CD GLN A 13 7.130 -0.797 6.445 1.00 0.00 C ATOM 142 OE1 GLN A 13 7.913 -1.742 6.337 1.00 0.00 O ATOM 143 NE2 GLN A 13 6.964 -0.132 7.582 1.00 0.00 N ATOM 0 H GLN A 13 3.822 -2.722 2.938 1.00 0.00 H new ATOM 0 HA GLN A 13 4.745 -2.684 5.750 1.00 0.00 H new ATOM 0 HB2 GLN A 13 6.663 -2.231 4.340 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.745 -1.113 3.349 1.00 0.00 H new ATOM 0 HG2 GLN A 13 6.878 0.381 4.677 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.417 0.189 5.627 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.304 0.645 7.627 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.496 -0.398 8.411 1.00 0.00 H new ATOM 152 N HIS A 14 2.805 -0.714 3.981 1.00 0.00 N ATOM 153 CA HIS A 14 1.749 0.288 4.073 1.00 0.00 C ATOM 154 C HIS A 14 0.374 -0.372 4.105 1.00 0.00 C ATOM 155 O HIS A 14 -0.603 0.226 4.555 1.00 0.00 O ATOM 156 CB HIS A 14 1.834 1.258 2.894 1.00 0.00 C ATOM 157 CG HIS A 14 3.131 2.006 2.826 1.00 0.00 C ATOM 158 ND1 HIS A 14 4.153 1.662 1.967 1.00 0.00 N ATOM 159 CD2 HIS A 14 3.567 3.085 3.516 1.00 0.00 C ATOM 160 CE1 HIS A 14 5.163 2.497 2.132 1.00 0.00 C ATOM 161 NE2 HIS A 14 4.833 3.371 3.066 1.00 0.00 N ATOM 0 H HIS A 14 2.959 -1.080 3.041 1.00 0.00 H new ATOM 0 HA HIS A 14 1.888 0.842 5.001 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.695 0.703 1.966 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.015 1.973 2.963 1.00 0.00 H new ATOM 0 HD2 HIS A 14 3.022 3.621 4.278 1.00 0.00 H new ATOM 0 HE1 HIS A 14 6.099 2.470 1.595 1.00 0.00 H new ATOM 0 HE2 HIS A 14 5.422 4.134 3.399 1.00 0.00 H new ATOM 169 N HIS A 15 0.306 -1.610 3.623 1.00 0.00 N ATOM 170 CA HIS A 15 -0.950 -2.352 3.597 1.00 0.00 C ATOM 171 C HIS A 15 -2.028 -1.569 2.853 1.00 0.00 C ATOM 172 O HIS A 15 -3.187 -1.547 3.265 1.00 0.00 O ATOM 173 CB HIS A 15 -1.416 -2.658 5.020 1.00 0.00 C ATOM 174 CG HIS A 15 -0.900 -3.959 5.552 1.00 0.00 C ATOM 175 ND1 HIS A 15 -0.677 -4.188 6.894 1.00 0.00 N ATOM 176 CD2 HIS A 15 -0.564 -5.105 4.916 1.00 0.00 C ATOM 177 CE1 HIS A 15 -0.225 -5.419 7.059 1.00 0.00 C ATOM 178 NE2 HIS A 15 -0.148 -5.997 5.874 1.00 0.00 N ATOM 0 H HIS A 15 1.105 -2.120 3.246 1.00 0.00 H new ATOM 0 HA HIS A 15 -0.778 -3.290 3.070 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -1.095 -1.852 5.680 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.506 -2.673 5.041 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.614 -5.285 3.852 1.00 0.00 H new ATOM 0 HE1 HIS A 15 0.037 -5.875 8.002 1.00 0.00 H new ATOM 0 HE2 HIS A 15 0.169 -6.951 5.699 1.00 0.00 H new ATOM 186 N GLU A 16 -1.636 -0.927 1.756 1.00 0.00 N ATOM 187 CA GLU A 16 -2.569 -0.142 0.957 1.00 0.00 C ATOM 188 C GLU A 16 -2.758 -0.761 -0.425 1.00 0.00 C ATOM 189 O GLU A 16 -1.830 -1.342 -0.987 1.00 0.00 O ATOM 190 CB GLU A 16 -2.071 1.298 0.819 1.00 0.00 C ATOM 191 CG GLU A 16 -2.192 2.109 2.098 1.00 0.00 C ATOM 192 CD GLU A 16 -3.581 2.686 2.294 1.00 0.00 C ATOM 193 OE1 GLU A 16 -4.564 1.933 2.129 1.00 0.00 O ATOM 194 OE2 GLU A 16 -3.685 3.889 2.611 1.00 0.00 O ATOM 0 H GLU A 16 -0.680 -0.935 1.401 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.531 -0.139 1.469 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.027 1.284 0.505 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.635 1.794 0.029 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.942 1.477 2.950 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -1.465 2.921 2.079 1.00 0.00 H new ATOM 201 N ALA A 17 -3.965 -0.633 -0.965 1.00 0.00 N ATOM 202 CA ALA A 17 -4.275 -1.178 -2.281 1.00 0.00 C ATOM 203 C ALA A 17 -3.154 -0.888 -3.273 1.00 0.00 C ATOM 204 O ALA A 17 -2.920 0.264 -3.642 1.00 0.00 O ATOM 205 CB ALA A 17 -5.593 -0.613 -2.789 1.00 0.00 C ATOM 0 H ALA A 17 -4.745 -0.157 -0.511 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.369 -2.260 -2.186 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.812 -1.029 -3.773 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.393 -0.877 -2.097 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.520 0.472 -2.862 1.00 0.00 H new ATOM 211 N LEU A 18 -2.464 -1.939 -3.702 1.00 0.00 N ATOM 212 CA LEU A 18 -1.366 -1.796 -4.653 1.00 0.00 C ATOM 213 C LEU A 18 -1.895 -1.621 -6.073 1.00 0.00 C ATOM 214 O LEU A 18 -2.440 -2.553 -6.663 1.00 0.00 O ATOM 215 CB LEU A 18 -0.446 -3.017 -4.586 1.00 0.00 C ATOM 216 CG LEU A 18 0.115 -3.359 -3.206 1.00 0.00 C ATOM 217 CD1 LEU A 18 0.862 -4.684 -3.246 1.00 0.00 C ATOM 218 CD2 LEU A 18 1.027 -2.246 -2.709 1.00 0.00 C ATOM 0 H LEU A 18 -2.645 -2.899 -3.407 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.798 -0.905 -4.384 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.996 -3.882 -4.957 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.390 -2.855 -5.266 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.719 -3.456 -2.511 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.254 -4.911 -2.255 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.181 -5.476 -3.557 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.687 -4.615 -3.955 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.417 -2.507 -1.725 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.856 -2.117 -3.405 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.462 -1.316 -2.640 1.00 0.00 H new ATOM 230 N SER A 19 -1.727 -0.419 -6.617 1.00 0.00 N ATOM 231 CA SER A 19 -2.189 -0.121 -7.967 1.00 0.00 C ATOM 232 C SER A 19 -1.042 0.396 -8.831 1.00 0.00 C ATOM 233 O SER A 19 -1.111 0.361 -10.060 1.00 0.00 O ATOM 234 CB SER A 19 -3.318 0.911 -7.927 1.00 0.00 C ATOM 235 OG SER A 19 -3.619 1.388 -9.227 1.00 0.00 O ATOM 0 H SER A 19 -1.275 0.363 -6.143 1.00 0.00 H new ATOM 0 HA SER A 19 -2.566 -1.044 -8.408 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.208 0.464 -7.485 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.030 1.745 -7.288 1.00 0.00 H new ATOM 0 HG SER A 19 -4.344 2.045 -9.175 1.00 0.00 H new ATOM 241 N LEU A 20 0.011 0.876 -8.179 1.00 0.00 N ATOM 242 CA LEU A 20 1.174 1.401 -8.887 1.00 0.00 C ATOM 243 C LEU A 20 2.291 0.363 -8.944 1.00 0.00 C ATOM 244 O LEU A 20 2.223 -0.674 -8.284 1.00 0.00 O ATOM 245 CB LEU A 20 1.679 2.673 -8.204 1.00 0.00 C ATOM 246 CG LEU A 20 0.795 3.912 -8.354 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.177 4.968 -7.329 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.899 4.473 -9.764 1.00 0.00 C ATOM 0 H LEU A 20 0.084 0.913 -7.162 1.00 0.00 H new ATOM 0 HA LEU A 20 0.872 1.639 -9.907 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.803 2.466 -7.141 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.667 2.906 -8.600 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.240 3.620 -8.176 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.537 5.842 -7.451 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.050 4.563 -6.325 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.218 5.257 -7.475 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.264 5.354 -9.853 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.933 4.749 -9.970 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.575 3.718 -10.481 1.00 0.00 H new ATOM 260 N PHE A 21 3.319 0.651 -9.735 1.00 0.00 N ATOM 261 CA PHE A 21 4.451 -0.256 -9.878 1.00 0.00 C ATOM 262 C PHE A 21 5.700 0.498 -10.324 1.00 0.00 C ATOM 263 O PHE A 21 5.696 1.174 -11.354 1.00 0.00 O ATOM 264 CB PHE A 21 4.123 -1.362 -10.884 1.00 0.00 C ATOM 265 CG PHE A 21 5.315 -2.185 -11.280 1.00 0.00 C ATOM 266 CD1 PHE A 21 6.176 -1.748 -12.272 1.00 0.00 C ATOM 267 CD2 PHE A 21 5.573 -3.397 -10.659 1.00 0.00 C ATOM 268 CE1 PHE A 21 7.273 -2.504 -12.639 1.00 0.00 C ATOM 269 CE2 PHE A 21 6.669 -4.157 -11.022 1.00 0.00 C ATOM 270 CZ PHE A 21 7.521 -3.709 -12.013 1.00 0.00 C ATOM 0 H PHE A 21 3.391 1.506 -10.287 1.00 0.00 H new ATOM 0 HA PHE A 21 4.648 -0.706 -8.905 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.365 -2.018 -10.456 1.00 0.00 H new ATOM 0 HB3 PHE A 21 3.689 -0.913 -11.777 1.00 0.00 H new ATOM 0 HD1 PHE A 21 5.988 -0.805 -12.765 1.00 0.00 H new ATOM 0 HD2 PHE A 21 4.911 -3.751 -9.883 1.00 0.00 H new ATOM 0 HE1 PHE A 21 7.936 -2.152 -13.415 1.00 0.00 H new ATOM 0 HE2 PHE A 21 6.859 -5.100 -10.531 1.00 0.00 H new ATOM 0 HZ PHE A 21 8.379 -4.300 -12.297 1.00 0.00 H new ATOM 280 N CYS A 22 6.768 0.378 -9.543 1.00 0.00 N ATOM 281 CA CYS A 22 8.024 1.049 -9.855 1.00 0.00 C ATOM 282 C CYS A 22 8.714 0.385 -11.043 1.00 0.00 C ATOM 283 O CYS A 22 8.597 -0.824 -11.247 1.00 0.00 O ATOM 284 CB CYS A 22 8.951 1.032 -8.638 1.00 0.00 C ATOM 285 SG CYS A 22 10.343 2.202 -8.748 1.00 0.00 S ATOM 0 H CYS A 22 6.789 -0.178 -8.688 1.00 0.00 H new ATOM 0 HA CYS A 22 7.800 2.083 -10.118 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.367 1.261 -7.747 1.00 0.00 H new ATOM 0 HB3 CYS A 22 9.346 0.024 -8.510 1.00 0.00 H new ATOM 0 HG CYS A 22 11.393 1.682 -8.184 1.00 0.00 H new ATOM 290 N TYR A 23 9.433 1.183 -11.824 1.00 0.00 N ATOM 291 CA TYR A 23 10.140 0.675 -12.993 1.00 0.00 C ATOM 292 C TYR A 23 11.544 0.208 -12.620 1.00 0.00 C ATOM 293 O TYR A 23 11.889 -0.960 -12.798 1.00 0.00 O ATOM 294 CB TYR A 23 10.220 1.752 -14.076 1.00 0.00 C ATOM 295 CG TYR A 23 10.390 1.196 -15.472 1.00 0.00 C ATOM 296 CD1 TYR A 23 9.294 0.753 -16.202 1.00 0.00 C ATOM 297 CD2 TYR A 23 11.646 1.113 -16.060 1.00 0.00 C ATOM 298 CE1 TYR A 23 9.445 0.244 -17.478 1.00 0.00 C ATOM 299 CE2 TYR A 23 11.806 0.607 -17.335 1.00 0.00 C ATOM 300 CZ TYR A 23 10.703 0.173 -18.040 1.00 0.00 C ATOM 301 OH TYR A 23 10.858 -0.333 -19.310 1.00 0.00 O ATOM 0 H TYR A 23 9.542 2.185 -11.668 1.00 0.00 H new ATOM 0 HA TYR A 23 9.583 -0.178 -13.380 1.00 0.00 H new ATOM 0 HB2 TYR A 23 9.314 2.357 -14.043 1.00 0.00 H new ATOM 0 HB3 TYR A 23 11.055 2.417 -13.855 1.00 0.00 H new ATOM 0 HD1 TYR A 23 8.308 0.807 -15.765 1.00 0.00 H new ATOM 0 HD2 TYR A 23 12.512 1.450 -15.510 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.583 -0.096 -18.032 1.00 0.00 H new ATOM 0 HE2 TYR A 23 12.790 0.551 -17.778 1.00 0.00 H new ATOM 0 HH TYR A 23 11.806 -0.312 -19.557 1.00 0.00 H new ATOM 311 N GLU A 24 12.349 1.130 -12.101 1.00 0.00 N ATOM 312 CA GLU A 24 13.715 0.814 -11.702 1.00 0.00 C ATOM 313 C GLU A 24 13.751 -0.433 -10.823 1.00 0.00 C ATOM 314 O GLU A 24 14.323 -1.456 -11.200 1.00 0.00 O ATOM 315 CB GLU A 24 14.340 1.995 -10.957 1.00 0.00 C ATOM 316 CG GLU A 24 15.857 2.027 -11.029 1.00 0.00 C ATOM 317 CD GLU A 24 16.367 2.721 -12.277 1.00 0.00 C ATOM 318 OE1 GLU A 24 16.010 3.898 -12.490 1.00 0.00 O ATOM 319 OE2 GLU A 24 17.125 2.086 -13.040 1.00 0.00 O ATOM 0 H GLU A 24 12.079 2.101 -11.947 1.00 0.00 H new ATOM 0 HA GLU A 24 14.293 0.618 -12.605 1.00 0.00 H new ATOM 0 HB2 GLU A 24 13.946 2.924 -11.370 1.00 0.00 H new ATOM 0 HB3 GLU A 24 14.035 1.956 -9.911 1.00 0.00 H new ATOM 0 HG2 GLU A 24 16.248 2.537 -10.149 1.00 0.00 H new ATOM 0 HG3 GLU A 24 16.240 1.007 -11.003 1.00 0.00 H new ATOM 326 N ASP A 25 13.137 -0.339 -9.649 1.00 0.00 N ATOM 327 CA ASP A 25 13.097 -1.458 -8.715 1.00 0.00 C ATOM 328 C ASP A 25 12.443 -2.678 -9.356 1.00 0.00 C ATOM 329 O ASP A 25 12.721 -3.815 -8.975 1.00 0.00 O ATOM 330 CB ASP A 25 12.338 -1.065 -7.447 1.00 0.00 C ATOM 331 CG ASP A 25 12.909 0.177 -6.792 1.00 0.00 C ATOM 332 OD1 ASP A 25 12.936 1.237 -7.452 1.00 0.00 O ATOM 333 OD2 ASP A 25 13.327 0.090 -5.619 1.00 0.00 O ATOM 0 H ASP A 25 12.660 0.501 -9.321 1.00 0.00 H new ATOM 0 HA ASP A 25 14.123 -1.715 -8.450 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.290 -0.893 -7.693 1.00 0.00 H new ATOM 0 HB3 ASP A 25 12.368 -1.892 -6.738 1.00 0.00 H new ATOM 338 N GLN A 26 11.573 -2.433 -10.331 1.00 0.00 N ATOM 339 CA GLN A 26 10.879 -3.512 -11.024 1.00 0.00 C ATOM 340 C GLN A 26 9.983 -4.288 -10.064 1.00 0.00 C ATOM 341 O GLN A 26 9.944 -5.517 -10.093 1.00 0.00 O ATOM 342 CB GLN A 26 11.887 -4.460 -11.677 1.00 0.00 C ATOM 343 CG GLN A 26 11.319 -5.237 -12.853 1.00 0.00 C ATOM 344 CD GLN A 26 11.499 -4.512 -14.173 1.00 0.00 C ATOM 345 OE1 GLN A 26 12.337 -4.890 -14.992 1.00 0.00 O ATOM 346 NE2 GLN A 26 10.712 -3.464 -14.386 1.00 0.00 N ATOM 0 H GLN A 26 11.332 -1.497 -10.659 1.00 0.00 H new ATOM 0 HA GLN A 26 10.254 -3.068 -11.799 1.00 0.00 H new ATOM 0 HB2 GLN A 26 12.748 -3.884 -12.015 1.00 0.00 H new ATOM 0 HB3 GLN A 26 12.249 -5.164 -10.928 1.00 0.00 H new ATOM 0 HG2 GLN A 26 11.805 -6.211 -12.909 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.258 -5.419 -12.685 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.031 -3.186 -13.680 1.00 0.00 H new ATOM 0 HE22 GLN A 26 10.788 -2.937 -15.256 1.00 0.00 H new ATOM 355 N GLU A 27 9.265 -3.560 -9.214 1.00 0.00 N ATOM 356 CA GLU A 27 8.371 -4.181 -8.244 1.00 0.00 C ATOM 357 C GLU A 27 7.094 -3.361 -8.078 1.00 0.00 C ATOM 358 O GLU A 27 6.982 -2.255 -8.606 1.00 0.00 O ATOM 359 CB GLU A 27 9.072 -4.331 -6.893 1.00 0.00 C ATOM 360 CG GLU A 27 10.241 -5.302 -6.918 1.00 0.00 C ATOM 361 CD GLU A 27 9.811 -6.725 -7.220 1.00 0.00 C ATOM 362 OE1 GLU A 27 8.714 -7.121 -6.773 1.00 0.00 O ATOM 363 OE2 GLU A 27 10.572 -7.442 -7.902 1.00 0.00 O ATOM 0 H GLU A 27 9.285 -2.541 -9.178 1.00 0.00 H new ATOM 0 HA GLU A 27 8.102 -5.169 -8.617 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.429 -3.354 -6.568 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.347 -4.668 -6.152 1.00 0.00 H new ATOM 0 HG2 GLU A 27 10.962 -4.977 -7.668 1.00 0.00 H new ATOM 0 HG3 GLU A 27 10.750 -5.277 -5.954 1.00 0.00 H new ATOM 370 N ALA A 28 6.135 -3.912 -7.341 1.00 0.00 N ATOM 371 CA ALA A 28 4.868 -3.233 -7.104 1.00 0.00 C ATOM 372 C ALA A 28 4.957 -2.311 -5.893 1.00 0.00 C ATOM 373 O ALA A 28 5.674 -2.598 -4.933 1.00 0.00 O ATOM 374 CB ALA A 28 3.751 -4.249 -6.916 1.00 0.00 C ATOM 0 H ALA A 28 6.212 -4.827 -6.898 1.00 0.00 H new ATOM 0 HA ALA A 28 4.644 -2.621 -7.978 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.810 -3.727 -6.740 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.663 -4.863 -7.812 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.978 -4.886 -6.061 1.00 0.00 H new ATOM 380 N VAL A 29 4.226 -1.203 -5.943 1.00 0.00 N ATOM 381 CA VAL A 29 4.222 -0.239 -4.849 1.00 0.00 C ATOM 382 C VAL A 29 2.813 0.272 -4.571 1.00 0.00 C ATOM 383 O VAL A 29 1.852 -0.140 -5.221 1.00 0.00 O ATOM 384 CB VAL A 29 5.141 0.960 -5.153 1.00 0.00 C ATOM 385 CG1 VAL A 29 6.577 0.497 -5.347 1.00 0.00 C ATOM 386 CG2 VAL A 29 4.645 1.712 -6.378 1.00 0.00 C ATOM 0 H VAL A 29 3.628 -0.950 -6.730 1.00 0.00 H new ATOM 0 HA VAL A 29 4.597 -0.760 -3.968 1.00 0.00 H new ATOM 0 HB VAL A 29 5.116 1.640 -4.302 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.211 1.357 -5.561 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.927 0.005 -4.439 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.624 -0.204 -6.180 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.305 2.556 -6.579 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.639 1.043 -7.238 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.634 2.077 -6.196 1.00 0.00 H new ATOM 396 N CYS A 30 2.697 1.173 -3.601 1.00 0.00 N ATOM 397 CA CYS A 30 1.405 1.742 -3.236 1.00 0.00 C ATOM 398 C CYS A 30 1.434 3.265 -3.335 1.00 0.00 C ATOM 399 O CYS A 30 2.470 3.859 -3.637 1.00 0.00 O ATOM 400 CB CYS A 30 1.021 1.319 -1.817 1.00 0.00 C ATOM 401 SG CYS A 30 1.991 2.135 -0.509 1.00 0.00 S ATOM 0 H CYS A 30 3.482 1.525 -3.053 1.00 0.00 H new ATOM 0 HA CYS A 30 0.659 1.364 -3.935 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.036 1.534 -1.659 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.143 0.240 -1.726 1.00 0.00 H new ATOM 0 HG CYS A 30 2.747 1.258 0.082 1.00 0.00 H new ATOM 406 N LEU A 31 0.291 3.890 -3.077 1.00 0.00 N ATOM 407 CA LEU A 31 0.184 5.344 -3.136 1.00 0.00 C ATOM 408 C LEU A 31 1.282 6.005 -2.308 1.00 0.00 C ATOM 409 O LEU A 31 1.938 6.942 -2.764 1.00 0.00 O ATOM 410 CB LEU A 31 -1.189 5.795 -2.634 1.00 0.00 C ATOM 411 CG LEU A 31 -2.348 4.832 -2.893 1.00 0.00 C ATOM 412 CD1 LEU A 31 -2.499 3.855 -1.737 1.00 0.00 C ATOM 413 CD2 LEU A 31 -3.641 5.601 -3.117 1.00 0.00 C ATOM 0 H LEU A 31 -0.575 3.413 -2.825 1.00 0.00 H new ATOM 0 HA LEU A 31 0.303 5.650 -4.175 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.121 5.970 -1.560 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.427 6.752 -3.099 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.127 4.263 -3.796 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.329 3.178 -1.939 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -1.580 3.280 -1.624 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.697 4.407 -0.818 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -4.455 4.899 -3.300 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.868 6.197 -2.233 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -3.529 6.259 -3.979 1.00 0.00 H new ATOM 425 N ILE A 32 1.478 5.509 -1.091 1.00 0.00 N ATOM 426 CA ILE A 32 2.499 6.048 -0.202 1.00 0.00 C ATOM 427 C ILE A 32 3.885 5.944 -0.829 1.00 0.00 C ATOM 428 O ILE A 32 4.515 6.955 -1.142 1.00 0.00 O ATOM 429 CB ILE A 32 2.506 5.320 1.155 1.00 0.00 C ATOM 430 CG1 ILE A 32 1.082 4.930 1.556 1.00 0.00 C ATOM 431 CG2 ILE A 32 3.142 6.197 2.223 1.00 0.00 C ATOM 432 CD1 ILE A 32 0.054 5.995 1.246 1.00 0.00 C ATOM 0 H ILE A 32 0.943 4.735 -0.698 1.00 0.00 H new ATOM 0 HA ILE A 32 2.254 7.098 -0.041 1.00 0.00 H new ATOM 0 HB ILE A 32 3.099 4.410 1.060 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.807 4.010 1.040 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.060 4.715 2.624 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.140 5.669 3.176 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.169 6.429 1.939 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.574 7.122 2.320 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.932 5.650 1.557 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.305 6.910 1.783 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.048 6.194 0.174 1.00 0.00 H new ATOM 444 N CYS A 33 4.355 4.715 -1.012 1.00 0.00 N ATOM 445 CA CYS A 33 5.666 4.477 -1.604 1.00 0.00 C ATOM 446 C CYS A 33 5.960 5.493 -2.704 1.00 0.00 C ATOM 447 O CYS A 33 6.988 6.168 -2.680 1.00 0.00 O ATOM 448 CB CYS A 33 5.743 3.058 -2.172 1.00 0.00 C ATOM 449 SG CYS A 33 5.871 1.756 -0.904 1.00 0.00 S ATOM 0 H CYS A 33 3.847 3.868 -0.759 1.00 0.00 H new ATOM 0 HA CYS A 33 6.415 4.589 -0.821 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.857 2.873 -2.780 1.00 0.00 H new ATOM 0 HB3 CYS A 33 6.605 2.990 -2.836 1.00 0.00 H new ATOM 0 HG CYS A 33 4.733 1.639 -0.286 1.00 0.00 H new ATOM 454 N ALA A 34 5.048 5.595 -3.665 1.00 0.00 N ATOM 455 CA ALA A 34 5.207 6.530 -4.772 1.00 0.00 C ATOM 456 C ALA A 34 5.762 7.866 -4.288 1.00 0.00 C ATOM 457 O ALA A 34 6.705 8.404 -4.868 1.00 0.00 O ATOM 458 CB ALA A 34 3.879 6.736 -5.485 1.00 0.00 C ATOM 0 H ALA A 34 4.192 5.042 -3.699 1.00 0.00 H new ATOM 0 HA ALA A 34 5.922 6.102 -5.475 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.013 7.437 -6.309 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.523 5.782 -5.874 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.148 7.137 -4.783 1.00 0.00 H new ATOM 464 N ILE A 35 5.170 8.395 -3.222 1.00 0.00 N ATOM 465 CA ILE A 35 5.606 9.667 -2.660 1.00 0.00 C ATOM 466 C ILE A 35 6.428 9.456 -1.394 1.00 0.00 C ATOM 467 O ILE A 35 6.282 10.191 -0.417 1.00 0.00 O ATOM 468 CB ILE A 35 4.407 10.579 -2.335 1.00 0.00 C ATOM 469 CG1 ILE A 35 3.506 9.920 -1.289 1.00 0.00 C ATOM 470 CG2 ILE A 35 3.621 10.891 -3.599 1.00 0.00 C ATOM 471 CD1 ILE A 35 2.346 10.789 -0.857 1.00 0.00 C ATOM 0 H ILE A 35 4.388 7.962 -2.731 1.00 0.00 H new ATOM 0 HA ILE A 35 6.226 10.150 -3.416 1.00 0.00 H new ATOM 0 HB ILE A 35 4.783 11.516 -1.924 1.00 0.00 H new ATOM 0 HG12 ILE A 35 3.118 8.985 -1.693 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.104 9.666 -0.414 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.777 11.536 -3.353 1.00 0.00 H new ATOM 0 HG22 ILE A 35 4.269 11.398 -4.314 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.253 9.963 -4.037 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.750 10.258 -0.115 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.726 11.714 -0.423 1.00 0.00 H new ATOM 0 HD13 ILE A 35 1.724 11.022 -1.722 1.00 0.00 H new ATOM 483 N SER A 36 7.293 8.448 -1.418 1.00 0.00 N ATOM 484 CA SER A 36 8.138 8.138 -0.270 1.00 0.00 C ATOM 485 C SER A 36 9.614 8.295 -0.624 1.00 0.00 C ATOM 486 O SER A 36 9.982 8.332 -1.799 1.00 0.00 O ATOM 487 CB SER A 36 7.869 6.713 0.219 1.00 0.00 C ATOM 488 OG SER A 36 8.411 6.507 1.511 1.00 0.00 O ATOM 0 H SER A 36 7.428 7.832 -2.219 1.00 0.00 H new ATOM 0 HA SER A 36 7.896 8.840 0.528 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.795 6.528 0.238 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.303 5.997 -0.479 1.00 0.00 H new ATOM 0 HG SER A 36 8.224 5.590 1.802 1.00 0.00 H new ATOM 494 N HIS A 37 10.455 8.389 0.401 1.00 0.00 N ATOM 495 CA HIS A 37 11.892 8.542 0.199 1.00 0.00 C ATOM 496 C HIS A 37 12.452 7.383 -0.620 1.00 0.00 C ATOM 497 O HIS A 37 13.346 7.568 -1.447 1.00 0.00 O ATOM 498 CB HIS A 37 12.611 8.624 1.546 1.00 0.00 C ATOM 499 CG HIS A 37 12.671 7.317 2.274 1.00 0.00 C ATOM 500 ND1 HIS A 37 11.708 6.911 3.174 1.00 0.00 N ATOM 501 CD2 HIS A 37 13.586 6.320 2.230 1.00 0.00 C ATOM 502 CE1 HIS A 37 12.029 5.723 3.653 1.00 0.00 C ATOM 503 NE2 HIS A 37 13.165 5.342 3.096 1.00 0.00 N ATOM 0 H HIS A 37 10.167 8.362 1.379 1.00 0.00 H new ATOM 0 HA HIS A 37 12.060 9.467 -0.352 1.00 0.00 H new ATOM 0 HB2 HIS A 37 13.626 8.988 1.385 1.00 0.00 H new ATOM 0 HB3 HIS A 37 12.105 9.357 2.174 1.00 0.00 H new ATOM 0 HD2 HIS A 37 14.481 6.298 1.626 1.00 0.00 H new ATOM 0 HE1 HIS A 37 11.460 5.159 4.377 1.00 0.00 H new ATOM 0 HE2 HIS A 37 13.650 4.464 3.280 1.00 0.00 H new ATOM 511 N THR A 38 11.922 6.187 -0.384 1.00 0.00 N ATOM 512 CA THR A 38 12.370 4.998 -1.098 1.00 0.00 C ATOM 513 C THR A 38 12.245 5.182 -2.606 1.00 0.00 C ATOM 514 O THR A 38 13.241 5.159 -3.329 1.00 0.00 O ATOM 515 CB THR A 38 11.566 3.753 -0.676 1.00 0.00 C ATOM 516 OG1 THR A 38 11.558 3.636 0.751 1.00 0.00 O ATOM 517 CG2 THR A 38 12.159 2.493 -1.289 1.00 0.00 C ATOM 0 H THR A 38 11.182 6.016 0.296 1.00 0.00 H new ATOM 0 HA THR A 38 13.418 4.850 -0.839 1.00 0.00 H new ATOM 0 HB THR A 38 10.544 3.868 -1.037 1.00 0.00 H new ATOM 0 HG1 THR A 38 12.211 4.258 1.134 1.00 0.00 H new ATOM 0 HG21 THR A 38 11.575 1.627 -0.977 1.00 0.00 H new ATOM 0 HG22 THR A 38 12.138 2.573 -2.376 1.00 0.00 H new ATOM 0 HG23 THR A 38 13.189 2.375 -0.954 1.00 0.00 H new ATOM 525 N HIS A 39 11.015 5.366 -3.075 1.00 0.00 N ATOM 526 CA HIS A 39 10.760 5.556 -4.499 1.00 0.00 C ATOM 527 C HIS A 39 10.314 6.986 -4.784 1.00 0.00 C ATOM 528 O HIS A 39 9.369 7.213 -5.541 1.00 0.00 O ATOM 529 CB HIS A 39 9.696 4.571 -4.984 1.00 0.00 C ATOM 530 CG HIS A 39 9.939 3.161 -4.541 1.00 0.00 C ATOM 531 ND1 HIS A 39 10.678 2.258 -5.275 1.00 0.00 N ATOM 532 CD2 HIS A 39 9.536 2.500 -3.430 1.00 0.00 C ATOM 533 CE1 HIS A 39 10.719 1.102 -4.636 1.00 0.00 C ATOM 534 NE2 HIS A 39 10.034 1.223 -3.513 1.00 0.00 N ATOM 0 H HIS A 39 10.179 5.388 -2.490 1.00 0.00 H new ATOM 0 HA HIS A 39 11.689 5.369 -5.038 1.00 0.00 H new ATOM 0 HB2 HIS A 39 8.721 4.894 -4.621 1.00 0.00 H new ATOM 0 HB3 HIS A 39 9.656 4.599 -6.073 1.00 0.00 H new ATOM 0 HD2 HIS A 39 8.935 2.902 -2.628 1.00 0.00 H new ATOM 0 HE1 HIS A 39 11.226 0.210 -4.974 1.00 0.00 H new ATOM 0 HE2 HIS A 39 9.897 0.487 -2.820 1.00 0.00 H new ATOM 542 N ARG A 40 10.998 7.948 -4.174 1.00 0.00 N ATOM 543 CA ARG A 40 10.671 9.356 -4.362 1.00 0.00 C ATOM 544 C ARG A 40 10.978 9.801 -5.789 1.00 0.00 C ATOM 545 O ARG A 40 10.091 10.246 -6.516 1.00 0.00 O ATOM 546 CB ARG A 40 11.451 10.220 -3.368 1.00 0.00 C ATOM 547 CG ARG A 40 10.728 11.498 -2.974 1.00 0.00 C ATOM 548 CD ARG A 40 10.734 12.512 -4.107 1.00 0.00 C ATOM 549 NE ARG A 40 12.057 13.095 -4.314 1.00 0.00 N ATOM 550 CZ ARG A 40 12.257 14.283 -4.875 1.00 0.00 C ATOM 551 NH1 ARG A 40 11.226 15.009 -5.283 1.00 0.00 N ATOM 552 NH2 ARG A 40 13.491 14.746 -5.028 1.00 0.00 N ATOM 0 H ARG A 40 11.783 7.778 -3.545 1.00 0.00 H new ATOM 0 HA ARG A 40 9.603 9.481 -4.183 1.00 0.00 H new ATOM 0 HB2 ARG A 40 11.652 9.635 -2.471 1.00 0.00 H new ATOM 0 HB3 ARG A 40 12.416 10.478 -3.803 1.00 0.00 H new ATOM 0 HG2 ARG A 40 9.700 11.265 -2.698 1.00 0.00 H new ATOM 0 HG3 ARG A 40 11.204 11.931 -2.094 1.00 0.00 H new ATOM 0 HD2 ARG A 40 10.403 12.030 -5.027 1.00 0.00 H new ATOM 0 HD3 ARG A 40 10.019 13.305 -3.887 1.00 0.00 H new ATOM 0 HE ARG A 40 12.872 12.561 -4.011 1.00 0.00 H new ATOM 0 HH11 ARG A 40 10.276 14.656 -5.167 1.00 0.00 H new ATOM 0 HH12 ARG A 40 11.383 15.920 -5.713 1.00 0.00 H new ATOM 0 HH21 ARG A 40 14.287 14.190 -4.715 1.00 0.00 H new ATOM 0 HH22 ARG A 40 13.644 15.658 -5.459 1.00 0.00 H new ATOM 566 N ALA A 41 12.242 9.677 -6.182 1.00 0.00 N ATOM 567 CA ALA A 41 12.666 10.064 -7.522 1.00 0.00 C ATOM 568 C ALA A 41 12.756 8.851 -8.441 1.00 0.00 C ATOM 569 O ALA A 41 13.694 8.724 -9.229 1.00 0.00 O ATOM 570 CB ALA A 41 14.004 10.785 -7.464 1.00 0.00 C ATOM 0 H ALA A 41 12.989 9.312 -5.592 1.00 0.00 H new ATOM 0 HA ALA A 41 11.918 10.742 -7.932 1.00 0.00 H new ATOM 0 HB1 ALA A 41 14.309 11.068 -8.472 1.00 0.00 H new ATOM 0 HB2 ALA A 41 13.909 11.680 -6.849 1.00 0.00 H new ATOM 0 HB3 ALA A 41 14.755 10.124 -7.030 1.00 0.00 H new ATOM 576 N HIS A 42 11.775 7.959 -8.336 1.00 0.00 N ATOM 577 CA HIS A 42 11.745 6.755 -9.158 1.00 0.00 C ATOM 578 C HIS A 42 10.632 6.837 -10.200 1.00 0.00 C ATOM 579 O HIS A 42 9.667 7.584 -10.036 1.00 0.00 O ATOM 580 CB HIS A 42 11.548 5.518 -8.281 1.00 0.00 C ATOM 581 CG HIS A 42 12.800 5.067 -7.593 1.00 0.00 C ATOM 582 ND1 HIS A 42 12.891 3.878 -6.901 1.00 0.00 N ATOM 583 CD2 HIS A 42 14.016 5.651 -7.496 1.00 0.00 C ATOM 584 CE1 HIS A 42 14.109 3.752 -6.406 1.00 0.00 C ATOM 585 NE2 HIS A 42 14.812 4.815 -6.753 1.00 0.00 N ATOM 0 H HIS A 42 10.991 8.048 -7.690 1.00 0.00 H new ATOM 0 HA HIS A 42 12.700 6.675 -9.677 1.00 0.00 H new ATOM 0 HB2 HIS A 42 10.787 5.732 -7.530 1.00 0.00 H new ATOM 0 HB3 HIS A 42 11.168 4.703 -8.897 1.00 0.00 H new ATOM 0 HD1 HIS A 42 12.136 3.202 -6.789 1.00 0.00 H new ATOM 0 HD2 HIS A 42 14.307 6.599 -7.924 1.00 0.00 H new ATOM 0 HE1 HIS A 42 14.469 2.921 -5.818 1.00 0.00 H new ATOM 593 N THR A 43 10.774 6.064 -11.272 1.00 0.00 N ATOM 594 CA THR A 43 9.784 6.050 -12.341 1.00 0.00 C ATOM 595 C THR A 43 8.666 5.058 -12.041 1.00 0.00 C ATOM 596 O THR A 43 8.768 3.875 -12.366 1.00 0.00 O ATOM 597 CB THR A 43 10.424 5.691 -13.695 1.00 0.00 C ATOM 598 OG1 THR A 43 11.504 6.587 -13.979 1.00 0.00 O ATOM 599 CG2 THR A 43 9.395 5.758 -14.814 1.00 0.00 C ATOM 0 H THR A 43 11.566 5.439 -11.423 1.00 0.00 H new ATOM 0 HA THR A 43 9.368 7.056 -12.400 1.00 0.00 H new ATOM 0 HB THR A 43 10.805 4.672 -13.633 1.00 0.00 H new ATOM 0 HG1 THR A 43 11.907 6.351 -14.841 1.00 0.00 H new ATOM 0 HG21 THR A 43 9.870 5.501 -15.761 1.00 0.00 H new ATOM 0 HG22 THR A 43 8.588 5.054 -14.609 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.989 6.768 -14.875 1.00 0.00 H new ATOM 607 N VAL A 44 7.597 5.548 -11.420 1.00 0.00 N ATOM 608 CA VAL A 44 6.458 4.704 -11.079 1.00 0.00 C ATOM 609 C VAL A 44 5.402 4.734 -12.178 1.00 0.00 C ATOM 610 O VAL A 44 5.091 5.792 -12.727 1.00 0.00 O ATOM 611 CB VAL A 44 5.813 5.143 -9.751 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.601 4.280 -9.435 1.00 0.00 C ATOM 613 CG2 VAL A 44 6.829 5.085 -8.620 1.00 0.00 C ATOM 0 H VAL A 44 7.496 6.525 -11.143 1.00 0.00 H new ATOM 0 HA VAL A 44 6.838 3.688 -10.973 1.00 0.00 H new ATOM 0 HB VAL A 44 5.477 6.175 -9.854 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.159 4.605 -8.493 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.866 4.378 -10.234 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.909 3.238 -9.351 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.356 5.398 -7.689 1.00 0.00 H new ATOM 0 HG22 VAL A 44 7.198 4.065 -8.514 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.663 5.750 -8.845 1.00 0.00 H new ATOM 623 N VAL A 45 4.854 3.566 -12.496 1.00 0.00 N ATOM 624 CA VAL A 45 3.831 3.458 -13.530 1.00 0.00 C ATOM 625 C VAL A 45 2.585 2.759 -12.999 1.00 0.00 C ATOM 626 O VAL A 45 2.659 1.839 -12.183 1.00 0.00 O ATOM 627 CB VAL A 45 4.353 2.690 -14.758 1.00 0.00 C ATOM 628 CG1 VAL A 45 5.693 3.252 -15.209 1.00 0.00 C ATOM 629 CG2 VAL A 45 4.465 1.205 -14.449 1.00 0.00 C ATOM 0 H VAL A 45 5.101 2.681 -12.053 1.00 0.00 H new ATOM 0 HA VAL A 45 3.574 4.474 -13.829 1.00 0.00 H new ATOM 0 HB VAL A 45 3.641 2.815 -15.573 1.00 0.00 H new ATOM 0 HG11 VAL A 45 6.046 2.697 -16.078 1.00 0.00 H new ATOM 0 HG12 VAL A 45 5.576 4.303 -15.473 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.417 3.159 -14.400 1.00 0.00 H new ATOM 0 HG21 VAL A 45 4.835 0.677 -15.328 1.00 0.00 H new ATOM 0 HG22 VAL A 45 5.156 1.057 -13.619 1.00 0.00 H new ATOM 0 HG23 VAL A 45 3.484 0.815 -14.178 1.00 0.00 H new ATOM 639 N PRO A 46 1.410 3.202 -13.472 1.00 0.00 N ATOM 640 CA PRO A 46 0.125 2.632 -13.059 1.00 0.00 C ATOM 641 C PRO A 46 -0.082 1.219 -13.595 1.00 0.00 C ATOM 642 O PRO A 46 0.313 0.907 -14.719 1.00 0.00 O ATOM 643 CB PRO A 46 -0.901 3.590 -13.670 1.00 0.00 C ATOM 644 CG PRO A 46 -0.202 4.200 -14.835 1.00 0.00 C ATOM 645 CD PRO A 46 1.248 4.294 -14.446 1.00 0.00 C ATOM 0 HA PRO A 46 0.050 2.539 -11.976 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -1.801 3.060 -13.981 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -1.210 4.349 -12.952 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -0.327 3.589 -15.729 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -0.610 5.185 -15.063 1.00 0.00 H new ATOM 0 HD2 PRO A 46 1.904 4.166 -15.307 1.00 0.00 H new ATOM 0 HD3 PRO A 46 1.484 5.263 -14.007 1.00 0.00 H new ATOM 653 N LEU A 47 -0.702 0.369 -12.784 1.00 0.00 N ATOM 654 CA LEU A 47 -0.961 -1.012 -13.177 1.00 0.00 C ATOM 655 C LEU A 47 -2.396 -1.179 -13.667 1.00 0.00 C ATOM 656 O LEU A 47 -2.996 -2.242 -13.512 1.00 0.00 O ATOM 657 CB LEU A 47 -0.699 -1.956 -12.002 1.00 0.00 C ATOM 658 CG LEU A 47 0.731 -1.970 -11.459 1.00 0.00 C ATOM 659 CD1 LEU A 47 0.818 -2.832 -10.209 1.00 0.00 C ATOM 660 CD2 LEU A 47 1.700 -2.467 -12.521 1.00 0.00 C ATOM 0 H LEU A 47 -1.035 0.611 -11.851 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.285 -1.263 -13.995 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.373 -1.687 -11.188 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.959 -2.969 -12.310 1.00 0.00 H new ATOM 0 HG LEU A 47 1.008 -0.950 -11.192 1.00 0.00 H new ATOM 0 HD11 LEU A 47 1.842 -2.830 -9.837 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.153 -2.431 -9.444 1.00 0.00 H new ATOM 0 HD13 LEU A 47 0.521 -3.853 -10.450 1.00 0.00 H new ATOM 0 HD21 LEU A 47 2.712 -2.470 -12.117 1.00 0.00 H new ATOM 0 HD22 LEU A 47 1.425 -3.479 -12.819 1.00 0.00 H new ATOM 0 HD23 LEU A 47 1.658 -1.809 -13.389 1.00 0.00 H new