USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 287 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 11 CYS SG : rot -159:sc= -0.594 USER MOD Set 1.2: A 14 HIS : no HD1:sc= -2.01 K(o=-3.5,f=-5.8!) USER MOD Set 1.3: A 30 CYS SG : rot -53:sc= -0.388 USER MOD Set 1.4: A 33 CYS SG : rot 180:sc= -0.53 USER MOD Set 2.1: A 22 CYS SG : rot -153:sc= 1.37 USER MOD Set 2.2: A 39 HIS : no HD1:sc= -0.444 X(o=0.79,f=1) USER MOD Set 2.3: A 42 HIS : no HE2:sc= -0.134 X(o=0.79,f=0.43) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -1.68 K(o=-1.7,f=-4.4!) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=-0.0084) 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 X(o=0,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= -0.0391 X(o=-0.039,f=-0.039) 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 -2.894 -7.686 -2.642 1.00 0.00 N ATOM 82 CA SER A 9 -1.504 -7.791 -2.212 1.00 0.00 C ATOM 83 C SER A 9 -1.028 -6.482 -1.589 1.00 0.00 C ATOM 84 O SER A 9 0.138 -6.107 -1.721 1.00 0.00 O ATOM 85 CB SER A 9 -0.608 -8.163 -3.395 1.00 0.00 C ATOM 86 OG SER A 9 -0.509 -9.569 -3.537 1.00 0.00 O ATOM 0 HA SER A 9 -1.441 -8.576 -1.458 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.010 -7.729 -4.310 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.385 -7.738 -3.251 1.00 0.00 H new ATOM 0 HG SER A 9 0.067 -9.781 -4.301 1.00 0.00 H new ATOM 92 N LEU A 10 -1.937 -5.791 -0.912 1.00 0.00 N ATOM 93 CA LEU A 10 -1.612 -4.523 -0.268 1.00 0.00 C ATOM 94 C LEU A 10 -0.160 -4.506 0.199 1.00 0.00 C ATOM 95 O LEU A 10 0.328 -5.476 0.780 1.00 0.00 O ATOM 96 CB LEU A 10 -2.544 -4.277 0.920 1.00 0.00 C ATOM 97 CG LEU A 10 -4.033 -4.513 0.664 1.00 0.00 C ATOM 98 CD1 LEU A 10 -4.834 -4.296 1.939 1.00 0.00 C ATOM 99 CD2 LEU A 10 -4.535 -3.601 -0.446 1.00 0.00 C ATOM 0 H LEU A 10 -2.906 -6.087 -0.794 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.749 -3.727 -1.000 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.230 -4.921 1.742 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.412 -3.248 1.253 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.168 -5.547 0.346 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.891 -4.468 1.738 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.492 -4.991 2.706 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.693 -3.273 2.288 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.596 -3.783 -0.614 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.387 -2.561 -0.157 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.982 -3.805 -1.363 1.00 0.00 H new ATOM 111 N CYS A 11 0.526 -3.397 -0.058 1.00 0.00 N ATOM 112 CA CYS A 11 1.922 -3.252 0.337 1.00 0.00 C ATOM 113 C CYS A 11 2.181 -3.931 1.679 1.00 0.00 C ATOM 114 O CYS A 11 1.425 -3.774 2.638 1.00 0.00 O ATOM 115 CB CYS A 11 2.299 -1.772 0.421 1.00 0.00 C ATOM 116 SG CYS A 11 4.086 -1.450 0.275 1.00 0.00 S ATOM 0 H CYS A 11 0.137 -2.585 -0.538 1.00 0.00 H new ATOM 0 HA CYS A 11 2.540 -3.735 -0.420 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.777 -1.230 -0.368 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.945 -1.371 1.371 1.00 0.00 H new ATOM 0 HG CYS A 11 4.361 -0.287 0.787 1.00 0.00 H new ATOM 121 N PRO A 12 3.275 -4.703 1.750 1.00 0.00 N ATOM 122 CA PRO A 12 3.660 -5.421 2.969 1.00 0.00 C ATOM 123 C PRO A 12 4.134 -4.479 4.071 1.00 0.00 C ATOM 124 O PRO A 12 4.490 -4.918 5.164 1.00 0.00 O ATOM 125 CB PRO A 12 4.808 -6.320 2.504 1.00 0.00 C ATOM 126 CG PRO A 12 5.378 -5.623 1.317 1.00 0.00 C ATOM 127 CD PRO A 12 4.221 -4.935 0.646 1.00 0.00 C ATOM 0 HA PRO A 12 2.822 -5.967 3.402 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.556 -6.444 3.287 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.450 -7.316 2.244 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.140 -4.903 1.616 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.856 -6.332 0.641 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.527 -4.000 0.176 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.782 -5.556 -0.135 1.00 0.00 H new ATOM 135 N GLN A 13 4.135 -3.183 3.775 1.00 0.00 N ATOM 136 CA GLN A 13 4.565 -2.180 4.742 1.00 0.00 C ATOM 137 C GLN A 13 3.513 -1.087 4.898 1.00 0.00 C ATOM 138 O GLN A 13 3.262 -0.605 6.003 1.00 0.00 O ATOM 139 CB GLN A 13 5.897 -1.564 4.311 1.00 0.00 C ATOM 140 CG GLN A 13 7.088 -2.486 4.514 1.00 0.00 C ATOM 141 CD GLN A 13 7.344 -3.382 3.319 1.00 0.00 C ATOM 142 OE1 GLN A 13 7.084 -3.002 2.177 1.00 0.00 O ATOM 143 NE2 GLN A 13 7.856 -4.580 3.575 1.00 0.00 N ATOM 0 H GLN A 13 3.843 -2.803 2.874 1.00 0.00 H new ATOM 0 HA GLN A 13 4.695 -2.673 5.705 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.837 -1.289 3.258 1.00 0.00 H new ATOM 0 HB3 GLN A 13 6.061 -0.644 4.872 1.00 0.00 H new ATOM 0 HG2 GLN A 13 7.977 -1.887 4.711 1.00 0.00 H new ATOM 0 HG3 GLN A 13 6.918 -3.103 5.396 1.00 0.00 H new ATOM 0 HE21 GLN A 13 8.056 -4.854 4.537 1.00 0.00 H new ATOM 0 HE22 GLN A 13 8.049 -5.226 2.810 1.00 0.00 H new ATOM 152 N HIS A 14 2.900 -0.699 3.784 1.00 0.00 N ATOM 153 CA HIS A 14 1.874 0.337 3.797 1.00 0.00 C ATOM 154 C HIS A 14 0.479 -0.278 3.732 1.00 0.00 C ATOM 155 O HIS A 14 -0.526 0.423 3.857 1.00 0.00 O ATOM 156 CB HIS A 14 2.075 1.298 2.624 1.00 0.00 C ATOM 157 CG HIS A 14 3.432 1.930 2.593 1.00 0.00 C ATOM 158 ND1 HIS A 14 4.405 1.579 1.681 1.00 0.00 N ATOM 159 CD2 HIS A 14 3.976 2.897 3.369 1.00 0.00 C ATOM 160 CE1 HIS A 14 5.489 2.302 1.898 1.00 0.00 C ATOM 161 NE2 HIS A 14 5.255 3.110 2.916 1.00 0.00 N ATOM 0 H HIS A 14 3.096 -1.087 2.861 1.00 0.00 H new ATOM 0 HA HIS A 14 1.964 0.891 4.731 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.913 0.758 1.691 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.319 2.082 2.674 1.00 0.00 H new ATOM 0 HD2 HIS A 14 3.494 3.406 4.191 1.00 0.00 H new ATOM 0 HE1 HIS A 14 6.410 2.242 1.338 1.00 0.00 H new ATOM 0 HE2 HIS A 14 5.917 3.783 3.303 1.00 0.00 H new ATOM 169 N HIS A 15 0.425 -1.592 3.537 1.00 0.00 N ATOM 170 CA HIS A 15 -0.846 -2.301 3.456 1.00 0.00 C ATOM 171 C HIS A 15 -1.888 -1.466 2.718 1.00 0.00 C ATOM 172 O HIS A 15 -3.053 -1.419 3.114 1.00 0.00 O ATOM 173 CB HIS A 15 -1.352 -2.647 4.857 1.00 0.00 C ATOM 174 CG HIS A 15 -0.719 -3.874 5.436 1.00 0.00 C ATOM 175 ND1 HIS A 15 0.196 -3.835 6.467 1.00 0.00 N ATOM 176 CD2 HIS A 15 -0.875 -5.182 5.124 1.00 0.00 C ATOM 177 CE1 HIS A 15 0.577 -5.065 6.763 1.00 0.00 C ATOM 178 NE2 HIS A 15 -0.059 -5.901 5.963 1.00 0.00 N ATOM 0 H HIS A 15 1.247 -2.187 3.432 1.00 0.00 H new ATOM 0 HA HIS A 15 -0.684 -3.223 2.898 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -1.164 -1.803 5.521 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.432 -2.789 4.820 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -1.521 -5.585 4.358 1.00 0.00 H new ATOM 0 HE1 HIS A 15 1.287 -5.340 7.529 1.00 0.00 H new ATOM 0 HE2 HIS A 15 0.040 -6.916 5.967 1.00 0.00 H new ATOM 186 N GLU A 16 -1.461 -0.809 1.645 1.00 0.00 N ATOM 187 CA GLU A 16 -2.358 0.026 0.853 1.00 0.00 C ATOM 188 C GLU A 16 -2.574 -0.571 -0.534 1.00 0.00 C ATOM 189 O GLU A 16 -1.660 -1.149 -1.122 1.00 0.00 O ATOM 190 CB GLU A 16 -1.794 1.443 0.729 1.00 0.00 C ATOM 191 CG GLU A 16 -2.124 2.335 1.914 1.00 0.00 C ATOM 192 CD GLU A 16 -3.584 2.741 1.950 1.00 0.00 C ATOM 193 OE1 GLU A 16 -4.143 3.046 0.876 1.00 0.00 O ATOM 194 OE2 GLU A 16 -4.169 2.754 3.054 1.00 0.00 O ATOM 0 H GLU A 16 -0.500 -0.838 1.304 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.320 0.069 1.364 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.711 1.386 0.619 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.183 1.902 -0.180 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.873 1.813 2.838 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -1.503 3.230 1.874 1.00 0.00 H new ATOM 201 N ALA A 17 -3.790 -0.428 -1.051 1.00 0.00 N ATOM 202 CA ALA A 17 -4.126 -0.951 -2.369 1.00 0.00 C ATOM 203 C ALA A 17 -2.989 -0.719 -3.359 1.00 0.00 C ATOM 204 O ALA A 17 -2.622 0.422 -3.642 1.00 0.00 O ATOM 205 CB ALA A 17 -5.410 -0.313 -2.879 1.00 0.00 C ATOM 0 H ALA A 17 -4.559 0.046 -0.577 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.279 -2.026 -2.277 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.649 -0.713 -3.864 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.225 -0.535 -2.190 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.277 0.767 -2.948 1.00 0.00 H new ATOM 211 N LEU A 18 -2.434 -1.807 -3.881 1.00 0.00 N ATOM 212 CA LEU A 18 -1.337 -1.722 -4.839 1.00 0.00 C ATOM 213 C LEU A 18 -1.851 -1.335 -6.222 1.00 0.00 C ATOM 214 O LEU A 18 -2.318 -2.183 -6.982 1.00 0.00 O ATOM 215 CB LEU A 18 -0.594 -3.057 -4.914 1.00 0.00 C ATOM 216 CG LEU A 18 0.092 -3.516 -3.627 1.00 0.00 C ATOM 217 CD1 LEU A 18 0.849 -4.815 -3.860 1.00 0.00 C ATOM 218 CD2 LEU A 18 1.030 -2.436 -3.108 1.00 0.00 C ATOM 0 H LEU A 18 -2.725 -2.759 -3.657 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.649 -0.949 -4.498 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.302 -3.827 -5.219 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.159 -2.987 -5.699 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.675 -3.696 -2.873 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.331 -5.127 -2.933 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.153 -5.588 -4.185 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.606 -4.662 -4.629 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.509 -2.780 -2.192 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.792 -2.224 -3.858 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.462 -1.529 -2.902 1.00 0.00 H new ATOM 230 N SER A 19 -1.760 -0.048 -6.542 1.00 0.00 N ATOM 231 CA SER A 19 -2.217 0.452 -7.834 1.00 0.00 C ATOM 232 C SER A 19 -1.085 1.159 -8.574 1.00 0.00 C ATOM 233 O SER A 19 -1.322 1.920 -9.513 1.00 0.00 O ATOM 234 CB SER A 19 -3.394 1.411 -7.645 1.00 0.00 C ATOM 235 OG SER A 19 -4.260 1.383 -8.767 1.00 0.00 O ATOM 0 H SER A 19 -1.374 0.667 -5.925 1.00 0.00 H new ATOM 0 HA SER A 19 -2.543 -0.400 -8.431 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.948 1.139 -6.747 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.021 2.424 -7.495 1.00 0.00 H new ATOM 0 HG SER A 19 -5.005 2.003 -8.621 1.00 0.00 H new ATOM 241 N LEU A 20 0.145 0.900 -8.146 1.00 0.00 N ATOM 242 CA LEU A 20 1.316 1.510 -8.767 1.00 0.00 C ATOM 243 C LEU A 20 2.462 0.509 -8.870 1.00 0.00 C ATOM 244 O LEU A 20 2.554 -0.429 -8.077 1.00 0.00 O ATOM 245 CB LEU A 20 1.763 2.734 -7.966 1.00 0.00 C ATOM 246 CG LEU A 20 0.830 3.944 -8.012 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.178 4.929 -6.906 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.901 4.621 -9.373 1.00 0.00 C ATOM 0 H LEU A 20 0.358 0.272 -7.371 1.00 0.00 H new ATOM 0 HA LEU A 20 1.041 1.823 -9.774 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.888 2.436 -6.925 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.743 3.042 -8.329 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.191 3.597 -7.854 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.503 5.784 -6.955 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.075 4.440 -5.937 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.205 5.270 -7.033 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.230 5.480 -9.387 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.922 4.954 -9.561 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.602 3.914 -10.147 1.00 0.00 H new ATOM 260 N PHE A 21 3.334 0.714 -9.851 1.00 0.00 N ATOM 261 CA PHE A 21 4.475 -0.170 -10.058 1.00 0.00 C ATOM 262 C PHE A 21 5.729 0.631 -10.396 1.00 0.00 C ATOM 263 O PHE A 21 5.678 1.591 -11.165 1.00 0.00 O ATOM 264 CB PHE A 21 4.177 -1.169 -11.177 1.00 0.00 C ATOM 265 CG PHE A 21 5.346 -2.047 -11.523 1.00 0.00 C ATOM 266 CD1 PHE A 21 6.379 -1.568 -12.313 1.00 0.00 C ATOM 267 CD2 PHE A 21 5.411 -3.351 -11.060 1.00 0.00 C ATOM 268 CE1 PHE A 21 7.455 -2.374 -12.634 1.00 0.00 C ATOM 269 CE2 PHE A 21 6.485 -4.162 -11.377 1.00 0.00 C ATOM 270 CZ PHE A 21 7.508 -3.672 -12.164 1.00 0.00 C ATOM 0 H PHE A 21 3.272 1.485 -10.516 1.00 0.00 H new ATOM 0 HA PHE A 21 4.653 -0.716 -9.131 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.337 -1.796 -10.879 1.00 0.00 H new ATOM 0 HB3 PHE A 21 3.867 -0.623 -12.068 1.00 0.00 H new ATOM 0 HD1 PHE A 21 6.343 -0.554 -12.682 1.00 0.00 H new ATOM 0 HD2 PHE A 21 4.613 -3.739 -10.444 1.00 0.00 H new ATOM 0 HE1 PHE A 21 8.253 -1.990 -13.251 1.00 0.00 H new ATOM 0 HE2 PHE A 21 6.524 -5.177 -11.010 1.00 0.00 H new ATOM 0 HZ PHE A 21 8.349 -4.303 -12.412 1.00 0.00 H new ATOM 280 N CYS A 22 6.855 0.229 -9.816 1.00 0.00 N ATOM 281 CA CYS A 22 8.123 0.908 -10.053 1.00 0.00 C ATOM 282 C CYS A 22 9.043 0.054 -10.921 1.00 0.00 C ATOM 283 O CYS A 22 9.301 -1.110 -10.612 1.00 0.00 O ATOM 284 CB CYS A 22 8.810 1.229 -8.724 1.00 0.00 C ATOM 285 SG CYS A 22 10.373 2.148 -8.899 1.00 0.00 S ATOM 0 H CYS A 22 6.915 -0.564 -9.178 1.00 0.00 H new ATOM 0 HA CYS A 22 7.915 1.839 -10.581 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.127 1.810 -8.105 1.00 0.00 H new ATOM 0 HB3 CYS A 22 9.006 0.297 -8.194 1.00 0.00 H new ATOM 0 HG CYS A 22 11.141 1.897 -7.880 1.00 0.00 H new ATOM 290 N TYR A 23 9.536 0.640 -12.006 1.00 0.00 N ATOM 291 CA TYR A 23 10.425 -0.067 -12.920 1.00 0.00 C ATOM 292 C TYR A 23 11.820 -0.212 -12.319 1.00 0.00 C ATOM 293 O TYR A 23 12.265 -1.319 -12.016 1.00 0.00 O ATOM 294 CB TYR A 23 10.508 0.670 -14.257 1.00 0.00 C ATOM 295 CG TYR A 23 9.469 0.223 -15.261 1.00 0.00 C ATOM 296 CD1 TYR A 23 8.196 0.780 -15.268 1.00 0.00 C ATOM 297 CD2 TYR A 23 9.760 -0.758 -16.201 1.00 0.00 C ATOM 298 CE1 TYR A 23 7.244 0.374 -16.182 1.00 0.00 C ATOM 299 CE2 TYR A 23 8.814 -1.169 -17.120 1.00 0.00 C ATOM 300 CZ TYR A 23 7.558 -0.600 -17.107 1.00 0.00 C ATOM 301 OH TYR A 23 6.612 -1.008 -18.020 1.00 0.00 O ATOM 0 H TYR A 23 9.335 1.603 -12.274 1.00 0.00 H new ATOM 0 HA TYR A 23 10.015 -1.063 -13.087 1.00 0.00 H new ATOM 0 HB2 TYR A 23 10.394 1.740 -14.080 1.00 0.00 H new ATOM 0 HB3 TYR A 23 11.500 0.522 -14.683 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.947 1.544 -14.546 1.00 0.00 H new ATOM 0 HD2 TYR A 23 10.742 -1.207 -16.213 1.00 0.00 H new ATOM 0 HE1 TYR A 23 6.259 0.817 -16.173 1.00 0.00 H new ATOM 0 HE2 TYR A 23 9.057 -1.932 -17.845 1.00 0.00 H new ATOM 0 HH TYR A 23 6.994 -1.699 -18.600 1.00 0.00 H new ATOM 311 N GLU A 24 12.504 0.915 -12.150 1.00 0.00 N ATOM 312 CA GLU A 24 13.849 0.914 -11.585 1.00 0.00 C ATOM 313 C GLU A 24 13.988 -0.162 -10.512 1.00 0.00 C ATOM 314 O GLU A 24 14.961 -0.915 -10.495 1.00 0.00 O ATOM 315 CB GLU A 24 14.178 2.286 -10.993 1.00 0.00 C ATOM 316 CG GLU A 24 15.666 2.521 -10.791 1.00 0.00 C ATOM 317 CD GLU A 24 16.450 2.444 -12.087 1.00 0.00 C ATOM 318 OE1 GLU A 24 16.530 3.470 -12.794 1.00 0.00 O ATOM 319 OE2 GLU A 24 16.983 1.357 -12.393 1.00 0.00 O ATOM 0 H GLU A 24 12.150 1.839 -12.396 1.00 0.00 H new ATOM 0 HA GLU A 24 14.553 0.694 -12.388 1.00 0.00 H new ATOM 0 HB2 GLU A 24 13.782 3.060 -11.650 1.00 0.00 H new ATOM 0 HB3 GLU A 24 13.669 2.391 -10.035 1.00 0.00 H new ATOM 0 HG2 GLU A 24 15.817 3.500 -10.337 1.00 0.00 H new ATOM 0 HG3 GLU A 24 16.055 1.782 -10.091 1.00 0.00 H new ATOM 326 N ASP A 25 13.007 -0.227 -9.618 1.00 0.00 N ATOM 327 CA ASP A 25 13.019 -1.210 -8.541 1.00 0.00 C ATOM 328 C ASP A 25 12.504 -2.559 -9.032 1.00 0.00 C ATOM 329 O ASP A 25 12.933 -3.609 -8.552 1.00 0.00 O ATOM 330 CB ASP A 25 12.168 -0.722 -7.367 1.00 0.00 C ATOM 331 CG ASP A 25 12.806 0.442 -6.635 1.00 0.00 C ATOM 332 OD1 ASP A 25 13.728 0.202 -5.828 1.00 0.00 O ATOM 333 OD2 ASP A 25 12.382 1.594 -6.869 1.00 0.00 O ATOM 0 H ASP A 25 12.194 0.389 -9.618 1.00 0.00 H new ATOM 0 HA ASP A 25 14.049 -1.334 -8.206 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.186 -0.423 -7.733 1.00 0.00 H new ATOM 0 HB3 ASP A 25 12.011 -1.544 -6.669 1.00 0.00 H new ATOM 338 N GLN A 26 11.583 -2.523 -9.989 1.00 0.00 N ATOM 339 CA GLN A 26 11.009 -3.744 -10.543 1.00 0.00 C ATOM 340 C GLN A 26 10.120 -4.441 -9.518 1.00 0.00 C ATOM 341 O GLN A 26 10.014 -5.667 -9.508 1.00 0.00 O ATOM 342 CB GLN A 26 12.118 -4.691 -11.002 1.00 0.00 C ATOM 343 CG GLN A 26 11.717 -5.576 -12.172 1.00 0.00 C ATOM 344 CD GLN A 26 11.983 -4.924 -13.514 1.00 0.00 C ATOM 345 OE1 GLN A 26 13.131 -4.806 -13.944 1.00 0.00 O ATOM 346 NE2 GLN A 26 10.920 -4.497 -14.186 1.00 0.00 N ATOM 0 H GLN A 26 11.218 -1.662 -10.397 1.00 0.00 H new ATOM 0 HA GLN A 26 10.396 -3.471 -11.402 1.00 0.00 H new ATOM 0 HB2 GLN A 26 12.992 -4.104 -11.284 1.00 0.00 H new ATOM 0 HB3 GLN A 26 12.415 -5.322 -10.165 1.00 0.00 H new ATOM 0 HG2 GLN A 26 12.264 -6.517 -12.115 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.657 -5.818 -12.093 1.00 0.00 H new ATOM 0 HE21 GLN A 26 9.986 -4.615 -13.792 1.00 0.00 H new ATOM 0 HE22 GLN A 26 11.037 -4.051 -15.096 1.00 0.00 H new ATOM 355 N GLU A 27 9.485 -3.651 -8.658 1.00 0.00 N ATOM 356 CA GLU A 27 8.606 -4.194 -7.628 1.00 0.00 C ATOM 357 C GLU A 27 7.351 -3.339 -7.477 1.00 0.00 C ATOM 358 O GLU A 27 7.432 -2.119 -7.340 1.00 0.00 O ATOM 359 CB GLU A 27 9.344 -4.279 -6.290 1.00 0.00 C ATOM 360 CG GLU A 27 9.845 -2.936 -5.786 1.00 0.00 C ATOM 361 CD GLU A 27 11.048 -3.069 -4.871 1.00 0.00 C ATOM 362 OE1 GLU A 27 12.058 -3.664 -5.303 1.00 0.00 O ATOM 363 OE2 GLU A 27 10.979 -2.578 -3.725 1.00 0.00 O ATOM 0 H GLU A 27 9.562 -2.634 -8.654 1.00 0.00 H new ATOM 0 HA GLU A 27 8.306 -5.196 -7.933 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.678 -4.712 -5.544 1.00 0.00 H new ATOM 0 HB3 GLU A 27 10.191 -4.958 -6.394 1.00 0.00 H new ATOM 0 HG2 GLU A 27 10.108 -2.308 -6.637 1.00 0.00 H new ATOM 0 HG3 GLU A 27 9.041 -2.429 -5.252 1.00 0.00 H new ATOM 370 N ALA A 28 6.193 -3.990 -7.504 1.00 0.00 N ATOM 371 CA ALA A 28 4.921 -3.290 -7.369 1.00 0.00 C ATOM 372 C ALA A 28 4.907 -2.413 -6.122 1.00 0.00 C ATOM 373 O ALA A 28 5.193 -2.879 -5.019 1.00 0.00 O ATOM 374 CB ALA A 28 3.772 -4.287 -7.328 1.00 0.00 C ATOM 0 H ALA A 28 6.109 -5.000 -7.618 1.00 0.00 H new ATOM 0 HA ALA A 28 4.796 -2.643 -8.238 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.828 -3.751 -7.227 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.762 -4.869 -8.250 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.902 -4.957 -6.478 1.00 0.00 H new ATOM 380 N VAL A 29 4.573 -1.139 -6.304 1.00 0.00 N ATOM 381 CA VAL A 29 4.521 -0.196 -5.193 1.00 0.00 C ATOM 382 C VAL A 29 3.091 0.259 -4.924 1.00 0.00 C ATOM 383 O VAL A 29 2.175 -0.053 -5.686 1.00 0.00 O ATOM 384 CB VAL A 29 5.399 1.040 -5.464 1.00 0.00 C ATOM 385 CG1 VAL A 29 6.872 0.692 -5.313 1.00 0.00 C ATOM 386 CG2 VAL A 29 5.115 1.601 -6.850 1.00 0.00 C ATOM 0 H VAL A 29 4.334 -0.736 -7.210 1.00 0.00 H new ATOM 0 HA VAL A 29 4.903 -0.719 -4.316 1.00 0.00 H new ATOM 0 HB VAL A 29 5.154 1.807 -4.729 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.477 1.577 -5.508 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.061 0.340 -4.299 1.00 0.00 H new ATOM 0 HG13 VAL A 29 7.136 -0.091 -6.024 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.744 2.474 -7.025 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.331 0.841 -7.601 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.066 1.890 -6.918 1.00 0.00 H new ATOM 396 N CYS A 30 2.906 0.999 -3.836 1.00 0.00 N ATOM 397 CA CYS A 30 1.588 1.498 -3.466 1.00 0.00 C ATOM 398 C CYS A 30 1.547 3.023 -3.523 1.00 0.00 C ATOM 399 O CYS A 30 2.538 3.669 -3.869 1.00 0.00 O ATOM 400 CB CYS A 30 1.214 1.020 -2.061 1.00 0.00 C ATOM 401 SG CYS A 30 2.135 1.849 -0.725 1.00 0.00 S ATOM 0 H CYS A 30 3.653 1.266 -3.195 1.00 0.00 H new ATOM 0 HA CYS A 30 0.865 1.105 -4.181 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.147 1.180 -1.906 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.388 -0.054 -1.996 1.00 0.00 H new ATOM 0 HG CYS A 30 3.411 1.749 -0.951 1.00 0.00 H new ATOM 406 N LEU A 31 0.396 3.592 -3.183 1.00 0.00 N ATOM 407 CA LEU A 31 0.225 5.040 -3.196 1.00 0.00 C ATOM 408 C LEU A 31 1.279 5.720 -2.328 1.00 0.00 C ATOM 409 O LEU A 31 1.940 6.664 -2.762 1.00 0.00 O ATOM 410 CB LEU A 31 -1.174 5.413 -2.704 1.00 0.00 C ATOM 411 CG LEU A 31 -2.325 4.564 -3.247 1.00 0.00 C ATOM 412 CD1 LEU A 31 -3.664 5.140 -2.814 1.00 0.00 C ATOM 413 CD2 LEU A 31 -2.248 4.470 -4.764 1.00 0.00 C ATOM 0 H LEU A 31 -0.433 3.072 -2.895 1.00 0.00 H new ATOM 0 HA LEU A 31 0.347 5.386 -4.222 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.184 5.349 -1.616 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.363 6.455 -2.964 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.236 3.559 -2.835 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -4.471 4.523 -3.210 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.719 5.155 -1.725 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.764 6.156 -3.196 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.074 3.863 -5.133 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -2.312 5.469 -5.194 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.303 4.011 -5.053 1.00 0.00 H new ATOM 425 N ILE A 32 1.432 5.233 -1.101 1.00 0.00 N ATOM 426 CA ILE A 32 2.409 5.792 -0.174 1.00 0.00 C ATOM 427 C ILE A 32 3.813 5.758 -0.768 1.00 0.00 C ATOM 428 O ILE A 32 4.521 6.765 -0.772 1.00 0.00 O ATOM 429 CB ILE A 32 2.412 5.032 1.166 1.00 0.00 C ATOM 430 CG1 ILE A 32 0.979 4.814 1.657 1.00 0.00 C ATOM 431 CG2 ILE A 32 3.223 5.792 2.204 1.00 0.00 C ATOM 432 CD1 ILE A 32 0.119 6.055 1.582 1.00 0.00 C ATOM 0 H ILE A 32 0.892 4.453 -0.726 1.00 0.00 H new ATOM 0 HA ILE A 32 2.118 6.827 0.005 1.00 0.00 H new ATOM 0 HB ILE A 32 2.876 4.058 1.013 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.517 4.025 1.064 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.007 4.463 2.689 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.216 5.242 3.145 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.250 5.901 1.855 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.785 6.779 2.357 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.883 5.826 1.946 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.558 6.840 2.198 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.061 6.395 0.548 1.00 0.00 H new ATOM 444 N CYS A 33 4.209 4.594 -1.271 1.00 0.00 N ATOM 445 CA CYS A 33 5.528 4.428 -1.869 1.00 0.00 C ATOM 446 C CYS A 33 5.781 5.494 -2.931 1.00 0.00 C ATOM 447 O CYS A 33 6.710 6.292 -2.815 1.00 0.00 O ATOM 448 CB CYS A 33 5.658 3.035 -2.488 1.00 0.00 C ATOM 449 SG CYS A 33 5.915 1.702 -1.273 1.00 0.00 S ATOM 0 H CYS A 33 3.635 3.751 -1.276 1.00 0.00 H new ATOM 0 HA CYS A 33 6.274 4.540 -1.082 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.757 2.819 -3.063 1.00 0.00 H new ATOM 0 HB3 CYS A 33 6.492 3.038 -3.190 1.00 0.00 H new ATOM 0 HG CYS A 33 6.011 0.563 -1.892 1.00 0.00 H new ATOM 454 N ALA A 34 4.948 5.500 -3.967 1.00 0.00 N ATOM 455 CA ALA A 34 5.079 6.468 -5.048 1.00 0.00 C ATOM 456 C ALA A 34 5.390 7.859 -4.505 1.00 0.00 C ATOM 457 O ALA A 34 6.201 8.590 -5.074 1.00 0.00 O ATOM 458 CB ALA A 34 3.810 6.499 -5.887 1.00 0.00 C ATOM 0 H ALA A 34 4.175 4.844 -4.080 1.00 0.00 H new ATOM 0 HA ALA A 34 5.911 6.158 -5.680 1.00 0.00 H new ATOM 0 HB1 ALA A 34 3.923 7.227 -6.691 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.632 5.512 -6.314 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.965 6.781 -5.259 1.00 0.00 H new ATOM 464 N ILE A 35 4.741 8.217 -3.403 1.00 0.00 N ATOM 465 CA ILE A 35 4.949 9.520 -2.783 1.00 0.00 C ATOM 466 C ILE A 35 6.004 9.444 -1.686 1.00 0.00 C ATOM 467 O ILE A 35 5.893 10.111 -0.657 1.00 0.00 O ATOM 468 CB ILE A 35 3.642 10.075 -2.186 1.00 0.00 C ATOM 469 CG1 ILE A 35 3.175 9.198 -1.023 1.00 0.00 C ATOM 470 CG2 ILE A 35 2.565 10.161 -3.257 1.00 0.00 C ATOM 471 CD1 ILE A 35 2.111 9.848 -0.166 1.00 0.00 C ATOM 0 H ILE A 35 4.066 7.623 -2.921 1.00 0.00 H new ATOM 0 HA ILE A 35 5.293 10.192 -3.569 1.00 0.00 H new ATOM 0 HB ILE A 35 3.831 11.079 -1.807 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.788 8.259 -1.419 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.033 8.951 -0.398 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.648 10.555 -2.820 1.00 0.00 H new ATOM 0 HG22 ILE A 35 2.899 10.822 -4.057 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.376 9.167 -3.663 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.827 9.170 0.639 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.501 10.773 0.259 1.00 0.00 H new ATOM 0 HD13 ILE A 35 1.237 10.071 -0.778 1.00 0.00 H new ATOM 483 N SER A 36 7.029 8.629 -1.913 1.00 0.00 N ATOM 484 CA SER A 36 8.105 8.465 -0.942 1.00 0.00 C ATOM 485 C SER A 36 9.425 8.987 -1.501 1.00 0.00 C ATOM 486 O SER A 36 9.756 8.755 -2.664 1.00 0.00 O ATOM 487 CB SER A 36 8.249 6.992 -0.554 1.00 0.00 C ATOM 488 OG SER A 36 9.163 6.834 0.518 1.00 0.00 O ATOM 0 H SER A 36 7.137 8.072 -2.761 1.00 0.00 H new ATOM 0 HA SER A 36 7.852 9.044 -0.054 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.276 6.591 -0.269 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.591 6.418 -1.415 1.00 0.00 H new ATOM 0 HG SER A 36 9.236 5.884 0.748 1.00 0.00 H new ATOM 494 N HIS A 37 10.177 9.694 -0.663 1.00 0.00 N ATOM 495 CA HIS A 37 11.462 10.250 -1.071 1.00 0.00 C ATOM 496 C HIS A 37 12.246 9.245 -1.910 1.00 0.00 C ATOM 497 O HIS A 37 12.818 9.595 -2.943 1.00 0.00 O ATOM 498 CB HIS A 37 12.279 10.656 0.156 1.00 0.00 C ATOM 499 CG HIS A 37 11.614 11.699 1.000 1.00 0.00 C ATOM 500 ND1 HIS A 37 11.857 11.842 2.350 1.00 0.00 N ATOM 501 CD2 HIS A 37 10.710 12.654 0.679 1.00 0.00 C ATOM 502 CE1 HIS A 37 11.131 12.838 2.823 1.00 0.00 C ATOM 503 NE2 HIS A 37 10.426 13.348 1.829 1.00 0.00 N ATOM 0 H HIS A 37 9.918 9.895 0.303 1.00 0.00 H new ATOM 0 HA HIS A 37 11.271 11.134 -1.679 1.00 0.00 H new ATOM 0 HB2 HIS A 37 12.467 9.772 0.766 1.00 0.00 H new ATOM 0 HB3 HIS A 37 13.249 11.030 -0.171 1.00 0.00 H new ATOM 0 HD2 HIS A 37 10.290 12.836 -0.299 1.00 0.00 H new ATOM 0 HE1 HIS A 37 11.116 13.178 3.848 1.00 0.00 H new ATOM 0 HE2 HIS A 37 9.776 14.131 1.904 1.00 0.00 H new ATOM 511 N THR A 38 12.270 7.995 -1.458 1.00 0.00 N ATOM 512 CA THR A 38 12.986 6.941 -2.165 1.00 0.00 C ATOM 513 C THR A 38 12.470 6.787 -3.591 1.00 0.00 C ATOM 514 O THR A 38 13.240 6.525 -4.516 1.00 0.00 O ATOM 515 CB THR A 38 12.858 5.589 -1.437 1.00 0.00 C ATOM 516 OG1 THR A 38 13.332 5.711 -0.091 1.00 0.00 O ATOM 517 CG2 THR A 38 13.645 4.508 -2.161 1.00 0.00 C ATOM 0 H THR A 38 11.802 7.688 -0.605 1.00 0.00 H new ATOM 0 HA THR A 38 14.035 7.234 -2.190 1.00 0.00 H new ATOM 0 HB THR A 38 11.806 5.305 -1.427 1.00 0.00 H new ATOM 0 HG1 THR A 38 13.246 4.848 0.366 1.00 0.00 H new ATOM 0 HG21 THR A 38 13.540 3.563 -1.629 1.00 0.00 H new ATOM 0 HG22 THR A 38 13.263 4.397 -3.176 1.00 0.00 H new ATOM 0 HG23 THR A 38 14.698 4.788 -2.198 1.00 0.00 H new ATOM 525 N HIS A 39 11.162 6.952 -3.764 1.00 0.00 N ATOM 526 CA HIS A 39 10.543 6.833 -5.079 1.00 0.00 C ATOM 527 C HIS A 39 10.093 8.197 -5.593 1.00 0.00 C ATOM 528 O HIS A 39 8.947 8.367 -6.009 1.00 0.00 O ATOM 529 CB HIS A 39 9.350 5.878 -5.020 1.00 0.00 C ATOM 530 CG HIS A 39 9.721 4.480 -4.634 1.00 0.00 C ATOM 531 ND1 HIS A 39 10.095 3.519 -5.550 1.00 0.00 N ATOM 532 CD2 HIS A 39 9.776 3.881 -3.421 1.00 0.00 C ATOM 533 CE1 HIS A 39 10.361 2.391 -4.918 1.00 0.00 C ATOM 534 NE2 HIS A 39 10.176 2.584 -3.624 1.00 0.00 N ATOM 0 H HIS A 39 10.511 7.169 -3.010 1.00 0.00 H new ATOM 0 HA HIS A 39 11.286 6.432 -5.768 1.00 0.00 H new ATOM 0 HB2 HIS A 39 8.622 6.262 -4.305 1.00 0.00 H new ATOM 0 HB3 HIS A 39 8.861 5.860 -5.994 1.00 0.00 H new ATOM 0 HD2 HIS A 39 9.547 4.339 -2.470 1.00 0.00 H new ATOM 0 HE1 HIS A 39 10.676 1.467 -5.380 1.00 0.00 H new ATOM 0 HE2 HIS A 39 10.309 1.883 -2.895 1.00 0.00 H new ATOM 542 N ARG A 40 11.003 9.166 -5.561 1.00 0.00 N ATOM 543 CA ARG A 40 10.699 10.515 -6.022 1.00 0.00 C ATOM 544 C ARG A 40 11.178 10.720 -7.456 1.00 0.00 C ATOM 545 O ARG A 40 10.450 11.251 -8.295 1.00 0.00 O ATOM 546 CB ARG A 40 11.350 11.550 -5.103 1.00 0.00 C ATOM 547 CG ARG A 40 10.465 11.977 -3.944 1.00 0.00 C ATOM 548 CD ARG A 40 9.413 12.983 -4.387 1.00 0.00 C ATOM 549 NE ARG A 40 10.010 14.242 -4.824 1.00 0.00 N ATOM 550 CZ ARG A 40 10.404 15.197 -3.990 1.00 0.00 C ATOM 551 NH1 ARG A 40 10.266 15.038 -2.681 1.00 0.00 N ATOM 552 NH2 ARG A 40 10.939 16.315 -4.465 1.00 0.00 N ATOM 0 H ARG A 40 11.956 9.041 -5.221 1.00 0.00 H new ATOM 0 HA ARG A 40 9.617 10.646 -5.996 1.00 0.00 H new ATOM 0 HB2 ARG A 40 12.279 11.139 -4.708 1.00 0.00 H new ATOM 0 HB3 ARG A 40 11.615 12.429 -5.690 1.00 0.00 H new ATOM 0 HG2 ARG A 40 9.976 11.102 -3.517 1.00 0.00 H new ATOM 0 HG3 ARG A 40 11.080 12.414 -3.157 1.00 0.00 H new ATOM 0 HD2 ARG A 40 8.826 12.558 -5.201 1.00 0.00 H new ATOM 0 HD3 ARG A 40 8.725 13.175 -3.564 1.00 0.00 H new ATOM 0 HE ARG A 40 10.131 14.396 -5.825 1.00 0.00 H new ATOM 0 HH11 ARG A 40 9.856 14.180 -2.312 1.00 0.00 H new ATOM 0 HH12 ARG A 40 10.570 15.774 -2.043 1.00 0.00 H new ATOM 0 HH21 ARG A 40 11.048 16.441 -5.471 1.00 0.00 H new ATOM 0 HH22 ARG A 40 11.241 17.048 -3.824 1.00 0.00 H new ATOM 566 N ALA A 41 12.407 10.297 -7.731 1.00 0.00 N ATOM 567 CA ALA A 41 12.983 10.433 -9.063 1.00 0.00 C ATOM 568 C ALA A 41 13.034 9.087 -9.779 1.00 0.00 C ATOM 569 O ALA A 41 14.037 8.743 -10.405 1.00 0.00 O ATOM 570 CB ALA A 41 14.375 11.040 -8.977 1.00 0.00 C ATOM 0 H ALA A 41 13.024 9.857 -7.048 1.00 0.00 H new ATOM 0 HA ALA A 41 12.343 11.099 -9.642 1.00 0.00 H new ATOM 0 HB1 ALA A 41 14.793 11.136 -9.979 1.00 0.00 H new ATOM 0 HB2 ALA A 41 14.315 12.025 -8.514 1.00 0.00 H new ATOM 0 HB3 ALA A 41 15.017 10.395 -8.376 1.00 0.00 H new ATOM 576 N HIS A 42 11.947 8.328 -9.682 1.00 0.00 N ATOM 577 CA HIS A 42 11.869 7.019 -10.320 1.00 0.00 C ATOM 578 C HIS A 42 10.791 7.005 -11.400 1.00 0.00 C ATOM 579 O HIS A 42 10.056 7.978 -11.572 1.00 0.00 O ATOM 580 CB HIS A 42 11.578 5.937 -9.280 1.00 0.00 C ATOM 581 CG HIS A 42 12.805 5.425 -8.589 1.00 0.00 C ATOM 582 ND1 HIS A 42 12.759 4.552 -7.523 1.00 0.00 N ATOM 583 CD2 HIS A 42 14.116 5.667 -8.820 1.00 0.00 C ATOM 584 CE1 HIS A 42 13.989 4.280 -7.127 1.00 0.00 C ATOM 585 NE2 HIS A 42 14.832 4.944 -7.898 1.00 0.00 N ATOM 0 H HIS A 42 11.108 8.597 -9.168 1.00 0.00 H new ATOM 0 HA HIS A 42 12.832 6.813 -10.788 1.00 0.00 H new ATOM 0 HB2 HIS A 42 10.891 6.337 -8.534 1.00 0.00 H new ATOM 0 HB3 HIS A 42 11.071 5.104 -9.767 1.00 0.00 H new ATOM 0 HD1 HIS A 42 11.908 4.175 -7.106 1.00 0.00 H new ATOM 0 HD2 HIS A 42 14.523 6.309 -9.587 1.00 0.00 H new ATOM 0 HE1 HIS A 42 14.260 3.626 -6.311 1.00 0.00 H new ATOM 593 N THR A 43 10.704 5.896 -12.128 1.00 0.00 N ATOM 594 CA THR A 43 9.718 5.756 -13.193 1.00 0.00 C ATOM 595 C THR A 43 8.554 4.875 -12.752 1.00 0.00 C ATOM 596 O THR A 43 8.507 3.687 -13.070 1.00 0.00 O ATOM 597 CB THR A 43 10.347 5.158 -14.465 1.00 0.00 C ATOM 598 OG1 THR A 43 11.476 5.941 -14.868 1.00 0.00 O ATOM 599 CG2 THR A 43 9.332 5.104 -15.596 1.00 0.00 C ATOM 0 H THR A 43 11.304 5.082 -12.000 1.00 0.00 H new ATOM 0 HA THR A 43 9.348 6.757 -13.416 1.00 0.00 H new ATOM 0 HB THR A 43 10.672 4.142 -14.240 1.00 0.00 H new ATOM 0 HG1 THR A 43 11.871 5.553 -15.677 1.00 0.00 H new ATOM 0 HG21 THR A 43 9.799 4.678 -16.484 1.00 0.00 H new ATOM 0 HG22 THR A 43 8.487 4.483 -15.297 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.981 6.112 -15.819 1.00 0.00 H new ATOM 607 N VAL A 44 7.616 5.466 -12.020 1.00 0.00 N ATOM 608 CA VAL A 44 6.450 4.735 -11.537 1.00 0.00 C ATOM 609 C VAL A 44 5.328 4.747 -12.569 1.00 0.00 C ATOM 610 O VAL A 44 5.128 5.737 -13.273 1.00 0.00 O ATOM 611 CB VAL A 44 5.924 5.326 -10.215 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.640 4.629 -9.792 1.00 0.00 C ATOM 613 CG2 VAL A 44 6.982 5.220 -9.127 1.00 0.00 C ATOM 0 H VAL A 44 7.640 6.449 -11.748 1.00 0.00 H new ATOM 0 HA VAL A 44 6.770 3.707 -11.364 1.00 0.00 H new ATOM 0 HB VAL A 44 5.701 6.381 -10.372 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.283 5.060 -8.856 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.883 4.762 -10.564 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.833 3.565 -9.652 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.594 5.642 -8.200 1.00 0.00 H new ATOM 0 HG22 VAL A 44 7.238 4.172 -8.969 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.873 5.770 -9.431 1.00 0.00 H new ATOM 623 N VAL A 45 4.596 3.641 -12.653 1.00 0.00 N ATOM 624 CA VAL A 45 3.492 3.524 -13.598 1.00 0.00 C ATOM 625 C VAL A 45 2.243 2.974 -12.918 1.00 0.00 C ATOM 626 O VAL A 45 2.313 2.119 -12.034 1.00 0.00 O ATOM 627 CB VAL A 45 3.861 2.614 -14.784 1.00 0.00 C ATOM 628 CG1 VAL A 45 5.219 3.000 -15.351 1.00 0.00 C ATOM 629 CG2 VAL A 45 3.848 1.153 -14.358 1.00 0.00 C ATOM 0 H VAL A 45 4.748 2.813 -12.078 1.00 0.00 H new ATOM 0 HA VAL A 45 3.287 4.528 -13.971 1.00 0.00 H new ATOM 0 HB VAL A 45 3.115 2.747 -15.568 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.463 2.346 -16.188 1.00 0.00 H new ATOM 0 HG12 VAL A 45 5.189 4.034 -15.695 1.00 0.00 H new ATOM 0 HG13 VAL A 45 5.979 2.897 -14.577 1.00 0.00 H new ATOM 0 HG21 VAL A 45 4.111 0.524 -15.208 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.571 1.001 -13.557 1.00 0.00 H new ATOM 0 HG23 VAL A 45 2.852 0.886 -14.003 1.00 0.00 H new ATOM 639 N PRO A 46 1.071 3.473 -13.339 1.00 0.00 N ATOM 640 CA PRO A 46 -0.216 3.044 -12.785 1.00 0.00 C ATOM 641 C PRO A 46 -0.571 1.615 -13.181 1.00 0.00 C ATOM 642 O PRO A 46 -0.476 1.243 -14.352 1.00 0.00 O ATOM 643 CB PRO A 46 -1.212 4.032 -13.398 1.00 0.00 C ATOM 644 CG PRO A 46 -0.565 4.489 -14.660 1.00 0.00 C ATOM 645 CD PRO A 46 0.914 4.494 -14.388 1.00 0.00 C ATOM 0 HA PRO A 46 -0.211 3.043 -11.695 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -2.172 3.555 -13.596 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -1.404 4.869 -12.726 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -0.808 3.822 -15.487 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -0.914 5.483 -14.940 1.00 0.00 H new ATOM 0 HD2 PRO A 46 1.488 4.245 -15.281 1.00 0.00 H new ATOM 0 HD3 PRO A 46 1.257 5.472 -14.051 1.00 0.00 H new ATOM 653 N LEU A 47 -0.981 0.819 -12.200 1.00 0.00 N ATOM 654 CA LEU A 47 -1.351 -0.571 -12.447 1.00 0.00 C ATOM 655 C LEU A 47 -2.843 -0.693 -12.742 1.00 0.00 C ATOM 656 O LEU A 47 -3.674 -0.125 -12.034 1.00 0.00 O ATOM 657 CB LEU A 47 -0.986 -1.438 -11.241 1.00 0.00 C ATOM 658 CG LEU A 47 0.498 -1.768 -11.077 1.00 0.00 C ATOM 659 CD1 LEU A 47 0.697 -2.803 -9.980 1.00 0.00 C ATOM 660 CD2 LEU A 47 1.083 -2.263 -12.392 1.00 0.00 C ATOM 0 H LEU A 47 -1.066 1.111 -11.227 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.797 -0.919 -13.319 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.327 -0.932 -10.338 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.540 -2.374 -11.310 1.00 0.00 H new ATOM 0 HG LEU A 47 1.023 -0.857 -10.789 1.00 0.00 H new ATOM 0 HD11 LEU A 47 1.759 -3.025 -9.878 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.316 -2.411 -9.037 1.00 0.00 H new ATOM 0 HD13 LEU A 47 0.159 -3.715 -10.238 1.00 0.00 H new ATOM 0 HD21 LEU A 47 2.140 -2.493 -12.256 1.00 0.00 H new ATOM 0 HD22 LEU A 47 0.554 -3.161 -12.710 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.975 -1.490 -13.152 1.00 0.00 H new