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 -149:sc= 0.819 USER MOD Set 1.2: A 37 HIS : no HD1:sc= -1.82 K(o=-2.3,f=-5!) USER MOD Set 1.3: A 42 HIS : no HE2:sc= -1.3 K(o=-2.3,f=-4.3) USER MOD Set 2.1: A 11 CYS SG : rot -156:sc= -0.279 USER MOD Set 2.2: A 14 HIS : no HD1:sc= -2.6 K(o=-2.6,f=-7.6!) USER MOD Set 2.3: A 30 CYS SG : rot -131:sc= 0.188 USER MOD Set 2.4: A 33 CYS SG : rot 124:sc= 0.12 USER MOD Single : A 9 SER OG : rot 38:sc= 0.242 USER MOD Single : A 13 GLN : amide:sc= -0.058 K(o=-0.058,f=-1.2) USER MOD Single : A 15 HIS : no HD1:sc= -0.12 X(o=-0.12,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= -3.01 X(o=-3,f=-3.1) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -64:sc= 0.488 USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=-0.028) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N SER A 9 -5.844 -6.357 9.485 1.00 0.00 N ATOM 82 CA SER A 9 -4.409 -6.363 9.744 1.00 0.00 C ATOM 83 C SER A 9 -4.026 -5.242 10.705 1.00 0.00 C ATOM 84 O SER A 9 -4.008 -4.068 10.331 1.00 0.00 O ATOM 85 CB SER A 9 -3.633 -6.216 8.434 1.00 0.00 C ATOM 86 OG SER A 9 -4.145 -7.084 7.438 1.00 0.00 O ATOM 0 HA SER A 9 -4.151 -7.316 10.205 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.691 -5.184 8.087 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.579 -6.435 8.605 1.00 0.00 H new ATOM 0 HG SER A 9 -5.121 -7.128 7.513 1.00 0.00 H new ATOM 92 N LEU A 10 -3.720 -5.611 11.943 1.00 0.00 N ATOM 93 CA LEU A 10 -3.336 -4.637 12.959 1.00 0.00 C ATOM 94 C LEU A 10 -1.863 -4.783 13.325 1.00 0.00 C ATOM 95 O LEU A 10 -1.337 -5.895 13.398 1.00 0.00 O ATOM 96 CB LEU A 10 -4.203 -4.805 14.208 1.00 0.00 C ATOM 97 CG LEU A 10 -5.662 -4.366 14.077 1.00 0.00 C ATOM 98 CD1 LEU A 10 -6.499 -4.952 15.203 1.00 0.00 C ATOM 99 CD2 LEU A 10 -5.762 -2.847 14.070 1.00 0.00 C ATOM 0 H LEU A 10 -3.730 -6.578 12.268 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.491 -3.640 12.548 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.185 -5.855 14.499 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.746 -4.241 15.021 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.051 -4.741 13.130 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.534 -4.629 15.093 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.452 -6.040 15.163 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.111 -4.608 16.162 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.807 -2.552 13.976 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.355 -2.451 15.001 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.195 -2.449 13.228 1.00 0.00 H new ATOM 111 N CYS A 11 -1.201 -3.655 13.558 1.00 0.00 N ATOM 112 CA CYS A 11 0.212 -3.656 13.918 1.00 0.00 C ATOM 113 C CYS A 11 0.464 -4.556 15.125 1.00 0.00 C ATOM 114 O CYS A 11 -0.246 -4.503 16.129 1.00 0.00 O ATOM 115 CB CYS A 11 0.684 -2.233 14.222 1.00 0.00 C ATOM 116 SG CYS A 11 2.475 -1.981 14.005 1.00 0.00 S ATOM 0 H CYS A 11 -1.621 -2.727 13.504 1.00 0.00 H new ATOM 0 HA CYS A 11 0.777 -4.045 13.071 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.149 -1.538 13.574 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.415 -1.984 15.248 1.00 0.00 H new ATOM 0 HG CYS A 11 2.862 -0.971 14.727 1.00 0.00 H new ATOM 121 N PRO A 12 1.500 -5.403 15.025 1.00 0.00 N ATOM 122 CA PRO A 12 1.870 -6.329 16.099 1.00 0.00 C ATOM 123 C PRO A 12 2.449 -5.609 17.312 1.00 0.00 C ATOM 124 O PRO A 12 2.820 -6.241 18.301 1.00 0.00 O ATOM 125 CB PRO A 12 2.932 -7.219 15.448 1.00 0.00 C ATOM 126 CG PRO A 12 3.512 -6.383 14.360 1.00 0.00 C ATOM 127 CD PRO A 12 2.388 -5.520 13.857 1.00 0.00 C ATOM 0 HA PRO A 12 1.008 -6.878 16.480 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.695 -7.517 16.168 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.493 -8.135 15.052 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.335 -5.774 14.733 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.913 -7.006 13.561 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.747 -4.546 13.526 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.879 -5.977 13.009 1.00 0.00 H new ATOM 135 N GLN A 13 2.523 -4.285 17.229 1.00 0.00 N ATOM 136 CA GLN A 13 3.058 -3.480 18.321 1.00 0.00 C ATOM 137 C GLN A 13 2.075 -2.385 18.721 1.00 0.00 C ATOM 138 O GLN A 13 1.894 -2.101 19.906 1.00 0.00 O ATOM 139 CB GLN A 13 4.395 -2.858 17.917 1.00 0.00 C ATOM 140 CG GLN A 13 5.021 -2.000 19.005 1.00 0.00 C ATOM 141 CD GLN A 13 5.655 -2.826 20.107 1.00 0.00 C ATOM 142 OE1 GLN A 13 4.966 -3.531 20.844 1.00 0.00 O ATOM 143 NE2 GLN A 13 6.975 -2.742 20.224 1.00 0.00 N ATOM 0 H GLN A 13 2.219 -3.747 16.417 1.00 0.00 H new ATOM 0 HA GLN A 13 3.215 -4.134 19.179 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.090 -3.654 17.649 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.248 -2.249 17.025 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.777 -1.352 18.561 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.258 -1.352 19.435 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.506 -2.144 19.591 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.458 -3.275 20.947 1.00 0.00 H new ATOM 152 N HIS A 14 1.441 -1.772 17.726 1.00 0.00 N ATOM 153 CA HIS A 14 0.476 -0.707 17.976 1.00 0.00 C ATOM 154 C HIS A 14 -0.950 -1.251 17.956 1.00 0.00 C ATOM 155 O HIS A 14 -1.859 -0.661 18.541 1.00 0.00 O ATOM 156 CB HIS A 14 0.625 0.400 16.932 1.00 0.00 C ATOM 157 CG HIS A 14 1.980 1.039 16.928 1.00 0.00 C ATOM 158 ND1 HIS A 14 2.976 0.686 16.041 1.00 0.00 N ATOM 159 CD2 HIS A 14 2.501 2.015 17.707 1.00 0.00 C ATOM 160 CE1 HIS A 14 4.051 1.416 16.276 1.00 0.00 C ATOM 161 NE2 HIS A 14 3.789 2.231 17.282 1.00 0.00 N ATOM 0 H HIS A 14 1.578 -1.994 16.740 1.00 0.00 H new ATOM 0 HA HIS A 14 0.676 -0.294 18.965 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.424 -0.014 15.944 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -0.129 1.166 17.116 1.00 0.00 H new ATOM 0 HD2 HIS A 14 1.998 2.529 18.513 1.00 0.00 H new ATOM 0 HE1 HIS A 14 4.985 1.357 15.737 1.00 0.00 H new ATOM 0 HE2 HIS A 14 4.438 2.911 17.679 1.00 0.00 H new ATOM 169 N HIS A 15 -1.138 -2.380 17.279 1.00 0.00 N ATOM 170 CA HIS A 15 -2.454 -3.003 17.184 1.00 0.00 C ATOM 171 C HIS A 15 -3.467 -2.041 16.571 1.00 0.00 C ATOM 172 O HIS A 15 -4.637 -2.032 16.954 1.00 0.00 O ATOM 173 CB HIS A 15 -2.930 -3.453 18.565 1.00 0.00 C ATOM 174 CG HIS A 15 -2.297 -4.729 19.030 1.00 0.00 C ATOM 175 ND1 HIS A 15 -3.002 -5.732 19.661 1.00 0.00 N ATOM 176 CD2 HIS A 15 -1.018 -5.162 18.952 1.00 0.00 C ATOM 177 CE1 HIS A 15 -2.183 -6.726 19.953 1.00 0.00 C ATOM 178 NE2 HIS A 15 -0.973 -6.406 19.532 1.00 0.00 N ATOM 0 H HIS A 15 -0.397 -2.881 16.789 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.370 -3.875 16.536 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.716 -2.666 19.288 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.012 -3.581 18.544 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.187 -4.629 18.515 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -2.456 -7.644 20.451 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -0.140 -6.988 19.623 1.00 0.00 H new ATOM 186 N GLU A 16 -3.010 -1.234 15.620 1.00 0.00 N ATOM 187 CA GLU A 16 -3.878 -0.267 14.957 1.00 0.00 C ATOM 188 C GLU A 16 -4.057 -0.619 13.483 1.00 0.00 C ATOM 189 O GLU A 16 -3.332 -1.451 12.939 1.00 0.00 O ATOM 190 CB GLU A 16 -3.302 1.144 15.089 1.00 0.00 C ATOM 191 CG GLU A 16 -3.773 1.880 16.332 1.00 0.00 C ATOM 192 CD GLU A 16 -5.243 2.248 16.270 1.00 0.00 C ATOM 193 OE1 GLU A 16 -6.080 1.423 16.692 1.00 0.00 O ATOM 194 OE2 GLU A 16 -5.556 3.361 15.798 1.00 0.00 O ATOM 0 H GLU A 16 -2.045 -1.230 15.291 1.00 0.00 H new ATOM 0 HA GLU A 16 -4.853 -0.300 15.442 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.214 1.083 15.104 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.577 1.724 14.208 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.595 1.257 17.208 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.181 2.786 16.460 1.00 0.00 H new ATOM 201 N ALA A 17 -5.029 0.022 12.842 1.00 0.00 N ATOM 202 CA ALA A 17 -5.304 -0.221 11.431 1.00 0.00 C ATOM 203 C ALA A 17 -4.068 0.044 10.578 1.00 0.00 C ATOM 204 O ALA A 17 -3.528 1.152 10.576 1.00 0.00 O ATOM 205 CB ALA A 17 -6.466 0.642 10.963 1.00 0.00 C ATOM 0 H ALA A 17 -5.639 0.714 13.278 1.00 0.00 H new ATOM 0 HA ALA A 17 -5.576 -1.270 11.315 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -6.660 0.450 9.908 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.356 0.401 11.545 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.216 1.694 11.100 1.00 0.00 H new ATOM 211 N LEU A 18 -3.624 -0.977 9.854 1.00 0.00 N ATOM 212 CA LEU A 18 -2.450 -0.854 8.996 1.00 0.00 C ATOM 213 C LEU A 18 -2.836 -0.327 7.618 1.00 0.00 C ATOM 214 O LEU A 18 -2.877 -1.078 6.644 1.00 0.00 O ATOM 215 CB LEU A 18 -1.750 -2.208 8.859 1.00 0.00 C ATOM 216 CG LEU A 18 -1.200 -2.813 10.151 1.00 0.00 C ATOM 217 CD1 LEU A 18 -0.848 -4.278 9.947 1.00 0.00 C ATOM 218 CD2 LEU A 18 0.016 -2.032 10.629 1.00 0.00 C ATOM 0 H LEU A 18 -4.059 -1.900 9.844 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.765 -0.143 9.458 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.454 -2.916 8.421 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.927 -2.099 8.153 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.973 -2.750 10.917 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.458 -4.691 10.877 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.741 -4.829 9.651 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.092 -4.365 9.166 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.395 -2.476 11.550 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.792 -2.064 9.865 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.267 -0.996 10.816 1.00 0.00 H new ATOM 230 N SER A 19 -3.116 0.971 7.544 1.00 0.00 N ATOM 231 CA SER A 19 -3.500 1.599 6.286 1.00 0.00 C ATOM 232 C SER A 19 -2.274 2.118 5.541 1.00 0.00 C ATOM 233 O SER A 19 -2.364 3.060 4.752 1.00 0.00 O ATOM 234 CB SER A 19 -4.479 2.747 6.542 1.00 0.00 C ATOM 235 OG SER A 19 -5.344 2.936 5.436 1.00 0.00 O ATOM 0 H SER A 19 -3.084 1.607 8.341 1.00 0.00 H new ATOM 0 HA SER A 19 -3.988 0.846 5.667 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.067 2.535 7.435 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.925 3.665 6.735 1.00 0.00 H new ATOM 0 HG SER A 19 -5.961 3.674 5.625 1.00 0.00 H new ATOM 241 N LEU A 20 -1.128 1.497 5.798 1.00 0.00 N ATOM 242 CA LEU A 20 0.119 1.895 5.153 1.00 0.00 C ATOM 243 C LEU A 20 1.034 0.692 4.948 1.00 0.00 C ATOM 244 O LEU A 20 0.907 -0.322 5.634 1.00 0.00 O ATOM 245 CB LEU A 20 0.833 2.957 5.991 1.00 0.00 C ATOM 246 CG LEU A 20 0.192 4.345 6.005 1.00 0.00 C ATOM 247 CD1 LEU A 20 0.929 5.264 6.966 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.174 4.939 4.604 1.00 0.00 C ATOM 0 H LEU A 20 -1.036 0.716 6.448 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.123 2.314 4.176 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.897 2.598 7.018 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.855 3.054 5.624 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.838 4.245 6.348 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.458 6.247 6.962 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.889 4.846 7.972 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.969 5.358 6.654 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.286 5.927 4.634 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.195 5.025 4.232 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.400 4.291 3.942 1.00 0.00 H new ATOM 260 N PHE A 21 1.958 0.813 4.000 1.00 0.00 N ATOM 261 CA PHE A 21 2.896 -0.264 3.705 1.00 0.00 C ATOM 262 C PHE A 21 4.259 0.295 3.309 1.00 0.00 C ATOM 263 O PHE A 21 4.363 1.132 2.411 1.00 0.00 O ATOM 264 CB PHE A 21 2.350 -1.151 2.584 1.00 0.00 C ATOM 265 CG PHE A 21 3.349 -2.149 2.069 1.00 0.00 C ATOM 266 CD1 PHE A 21 3.457 -3.402 2.649 1.00 0.00 C ATOM 267 CD2 PHE A 21 4.179 -1.832 1.006 1.00 0.00 C ATOM 268 CE1 PHE A 21 4.374 -4.323 2.177 1.00 0.00 C ATOM 269 CE2 PHE A 21 5.098 -2.748 0.530 1.00 0.00 C ATOM 270 CZ PHE A 21 5.197 -3.994 1.117 1.00 0.00 C ATOM 0 H PHE A 21 2.077 1.646 3.423 1.00 0.00 H new ATOM 0 HA PHE A 21 3.018 -0.864 4.607 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.471 -1.683 2.948 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.021 -0.519 1.759 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.818 -3.663 3.479 1.00 0.00 H new ATOM 0 HD2 PHE A 21 4.107 -0.858 0.544 1.00 0.00 H new ATOM 0 HE1 PHE A 21 4.447 -5.298 2.636 1.00 0.00 H new ATOM 0 HE2 PHE A 21 5.738 -2.489 -0.300 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.916 -4.710 0.748 1.00 0.00 H new ATOM 280 N CYS A 22 5.303 -0.173 3.985 1.00 0.00 N ATOM 281 CA CYS A 22 6.660 0.280 3.706 1.00 0.00 C ATOM 282 C CYS A 22 7.317 -0.594 2.641 1.00 0.00 C ATOM 283 O CYS A 22 7.434 -1.809 2.805 1.00 0.00 O ATOM 284 CB CYS A 22 7.499 0.261 4.985 1.00 0.00 C ATOM 285 SG CYS A 22 9.156 0.996 4.799 1.00 0.00 S ATOM 0 H CYS A 22 5.235 -0.866 4.730 1.00 0.00 H new ATOM 0 HA CYS A 22 6.605 1.302 3.330 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.961 0.797 5.767 1.00 0.00 H new ATOM 0 HB3 CYS A 22 7.606 -0.770 5.321 1.00 0.00 H new ATOM 0 HG CYS A 22 9.986 0.406 5.608 1.00 0.00 H new ATOM 290 N TYR A 23 7.744 0.033 1.550 1.00 0.00 N ATOM 291 CA TYR A 23 8.387 -0.687 0.457 1.00 0.00 C ATOM 292 C TYR A 23 9.731 -1.257 0.897 1.00 0.00 C ATOM 293 O TYR A 23 9.927 -2.472 0.912 1.00 0.00 O ATOM 294 CB TYR A 23 8.581 0.238 -0.745 1.00 0.00 C ATOM 295 CG TYR A 23 7.436 0.199 -1.731 1.00 0.00 C ATOM 296 CD1 TYR A 23 7.325 -0.833 -2.656 1.00 0.00 C ATOM 297 CD2 TYR A 23 6.465 1.193 -1.739 1.00 0.00 C ATOM 298 CE1 TYR A 23 6.280 -0.872 -3.559 1.00 0.00 C ATOM 299 CE2 TYR A 23 5.417 1.160 -2.638 1.00 0.00 C ATOM 300 CZ TYR A 23 5.328 0.126 -3.546 1.00 0.00 C ATOM 301 OH TYR A 23 4.286 0.091 -4.444 1.00 0.00 O ATOM 0 H TYR A 23 7.656 1.038 1.399 1.00 0.00 H new ATOM 0 HA TYR A 23 7.739 -1.515 0.169 1.00 0.00 H new ATOM 0 HB2 TYR A 23 8.708 1.260 -0.389 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.502 -0.037 -1.259 1.00 0.00 H new ATOM 0 HD1 TYR A 23 8.068 -1.617 -2.669 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.531 2.005 -1.030 1.00 0.00 H new ATOM 0 HE1 TYR A 23 6.209 -1.680 -4.272 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.671 1.941 -2.630 1.00 0.00 H new ATOM 0 HH TYR A 23 3.704 0.866 -4.300 1.00 0.00 H new ATOM 311 N GLU A 24 10.655 -0.370 1.255 1.00 0.00 N ATOM 312 CA GLU A 24 11.981 -0.785 1.696 1.00 0.00 C ATOM 313 C GLU A 24 11.909 -2.088 2.487 1.00 0.00 C ATOM 314 O GLU A 24 12.509 -3.093 2.106 1.00 0.00 O ATOM 315 CB GLU A 24 12.625 0.309 2.550 1.00 0.00 C ATOM 316 CG GLU A 24 14.141 0.223 2.608 1.00 0.00 C ATOM 317 CD GLU A 24 14.761 -0.062 1.255 1.00 0.00 C ATOM 318 OE1 GLU A 24 14.685 0.815 0.370 1.00 0.00 O ATOM 319 OE2 GLU A 24 15.324 -1.164 1.081 1.00 0.00 O ATOM 0 H GLU A 24 10.509 0.640 1.248 1.00 0.00 H new ATOM 0 HA GLU A 24 12.594 -0.952 0.810 1.00 0.00 H new ATOM 0 HB2 GLU A 24 12.340 1.283 2.153 1.00 0.00 H new ATOM 0 HB3 GLU A 24 12.227 0.249 3.563 1.00 0.00 H new ATOM 0 HG2 GLU A 24 14.540 1.160 2.996 1.00 0.00 H new ATOM 0 HG3 GLU A 24 14.430 -0.561 3.308 1.00 0.00 H new ATOM 326 N ASP A 25 11.171 -2.062 3.592 1.00 0.00 N ATOM 327 CA ASP A 25 11.019 -3.240 4.438 1.00 0.00 C ATOM 328 C ASP A 25 10.058 -4.242 3.806 1.00 0.00 C ATOM 329 O ASP A 25 10.156 -5.445 4.047 1.00 0.00 O ATOM 330 CB ASP A 25 10.517 -2.836 5.825 1.00 0.00 C ATOM 331 CG ASP A 25 11.319 -1.698 6.423 1.00 0.00 C ATOM 332 OD1 ASP A 25 11.276 -0.582 5.862 1.00 0.00 O ATOM 333 OD2 ASP A 25 11.990 -1.922 7.452 1.00 0.00 O ATOM 0 H ASP A 25 10.669 -1.238 3.922 1.00 0.00 H new ATOM 0 HA ASP A 25 11.995 -3.715 4.538 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.470 -2.542 5.757 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.564 -3.698 6.490 1.00 0.00 H new ATOM 338 N GLN A 26 9.131 -3.737 2.999 1.00 0.00 N ATOM 339 CA GLN A 26 8.152 -4.589 2.335 1.00 0.00 C ATOM 340 C GLN A 26 7.180 -5.191 3.345 1.00 0.00 C ATOM 341 O GLN A 26 6.785 -6.350 3.225 1.00 0.00 O ATOM 342 CB GLN A 26 8.856 -5.705 1.560 1.00 0.00 C ATOM 343 CG GLN A 26 8.103 -6.152 0.318 1.00 0.00 C ATOM 344 CD GLN A 26 7.801 -5.006 -0.627 1.00 0.00 C ATOM 345 OE1 GLN A 26 6.752 -4.975 -1.270 1.00 0.00 O ATOM 346 NE2 GLN A 26 8.723 -4.054 -0.716 1.00 0.00 N ATOM 0 H GLN A 26 9.037 -2.743 2.789 1.00 0.00 H new ATOM 0 HA GLN A 26 7.587 -3.972 1.636 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.849 -5.363 1.269 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.994 -6.562 2.219 1.00 0.00 H new ATOM 0 HG2 GLN A 26 8.691 -6.905 -0.207 1.00 0.00 H new ATOM 0 HG3 GLN A 26 7.169 -6.628 0.616 1.00 0.00 H new ATOM 0 HE21 GLN A 26 9.579 -4.120 -0.165 1.00 0.00 H new ATOM 0 HE22 GLN A 26 8.575 -3.257 -1.336 1.00 0.00 H new ATOM 355 N GLU A 27 6.799 -4.395 4.339 1.00 0.00 N ATOM 356 CA GLU A 27 5.874 -4.851 5.370 1.00 0.00 C ATOM 357 C GLU A 27 4.799 -3.802 5.639 1.00 0.00 C ATOM 358 O GLU A 27 5.053 -2.601 5.553 1.00 0.00 O ATOM 359 CB GLU A 27 6.631 -5.164 6.663 1.00 0.00 C ATOM 360 CG GLU A 27 7.097 -3.926 7.410 1.00 0.00 C ATOM 361 CD GLU A 27 8.308 -4.193 8.283 1.00 0.00 C ATOM 362 OE1 GLU A 27 9.017 -5.188 8.025 1.00 0.00 O ATOM 363 OE2 GLU A 27 8.547 -3.408 9.224 1.00 0.00 O ATOM 0 H GLU A 27 7.116 -3.432 4.452 1.00 0.00 H new ATOM 0 HA GLU A 27 5.390 -5.759 5.012 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.988 -5.752 7.317 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.497 -5.783 6.427 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.337 -3.142 6.692 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.282 -3.552 8.030 1.00 0.00 H new ATOM 370 N ALA A 28 3.597 -4.265 5.963 1.00 0.00 N ATOM 371 CA ALA A 28 2.483 -3.368 6.245 1.00 0.00 C ATOM 372 C ALA A 28 2.649 -2.697 7.605 1.00 0.00 C ATOM 373 O ALA A 28 2.748 -3.369 8.632 1.00 0.00 O ATOM 374 CB ALA A 28 1.166 -4.128 6.188 1.00 0.00 C ATOM 0 H ALA A 28 3.369 -5.256 6.037 1.00 0.00 H new ATOM 0 HA ALA A 28 2.474 -2.589 5.483 1.00 0.00 H new ATOM 0 HB1 ALA A 28 0.343 -3.446 6.401 1.00 0.00 H new ATOM 0 HB2 ALA A 28 1.035 -4.556 5.194 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.175 -4.928 6.929 1.00 0.00 H new ATOM 380 N VAL A 29 2.680 -1.368 7.603 1.00 0.00 N ATOM 381 CA VAL A 29 2.834 -0.606 8.837 1.00 0.00 C ATOM 382 C VAL A 29 1.578 0.200 9.145 1.00 0.00 C ATOM 383 O VAL A 29 0.620 0.198 8.372 1.00 0.00 O ATOM 384 CB VAL A 29 4.039 0.351 8.758 1.00 0.00 C ATOM 385 CG1 VAL A 29 5.318 -0.423 8.477 1.00 0.00 C ATOM 386 CG2 VAL A 29 3.805 1.415 7.697 1.00 0.00 C ATOM 0 H VAL A 29 2.601 -0.797 6.761 1.00 0.00 H new ATOM 0 HA VAL A 29 3.004 -1.327 9.636 1.00 0.00 H new ATOM 0 HB VAL A 29 4.149 0.850 9.721 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.158 0.269 8.425 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.491 -1.143 9.277 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.223 -0.951 7.528 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.666 2.082 7.655 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.668 0.937 6.727 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.913 1.989 7.948 1.00 0.00 H new ATOM 396 N CYS A 30 1.589 0.891 10.280 1.00 0.00 N ATOM 397 CA CYS A 30 0.450 1.703 10.693 1.00 0.00 C ATOM 398 C CYS A 30 0.787 3.189 10.618 1.00 0.00 C ATOM 399 O CYS A 30 1.892 3.568 10.228 1.00 0.00 O ATOM 400 CB CYS A 30 0.025 1.337 12.116 1.00 0.00 C ATOM 401 SG CYS A 30 1.267 1.730 13.388 1.00 0.00 S ATOM 0 H CYS A 30 2.374 0.905 10.931 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.376 1.500 10.011 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.901 1.861 12.353 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.194 0.270 12.155 1.00 0.00 H new ATOM 0 HG CYS A 30 1.443 0.696 14.156 1.00 0.00 H new ATOM 406 N LEU A 31 -0.173 4.027 10.994 1.00 0.00 N ATOM 407 CA LEU A 31 0.021 5.473 10.970 1.00 0.00 C ATOM 408 C LEU A 31 1.234 5.874 11.804 1.00 0.00 C ATOM 409 O LEU A 31 2.025 6.725 11.397 1.00 0.00 O ATOM 410 CB LEU A 31 -1.229 6.184 11.492 1.00 0.00 C ATOM 411 CG LEU A 31 -2.301 6.508 10.452 1.00 0.00 C ATOM 412 CD1 LEU A 31 -1.736 7.413 9.367 1.00 0.00 C ATOM 413 CD2 LEU A 31 -2.859 5.229 9.844 1.00 0.00 C ATOM 0 H LEU A 31 -1.093 3.730 11.319 1.00 0.00 H new ATOM 0 HA LEU A 31 0.198 5.774 9.937 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.679 5.563 12.267 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.921 7.115 11.969 1.00 0.00 H new ATOM 0 HG LEU A 31 -3.115 7.035 10.950 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.513 7.633 8.635 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -1.386 8.343 9.815 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -0.904 6.912 8.872 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.621 5.479 9.106 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -2.054 4.674 9.361 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -3.302 4.616 10.629 1.00 0.00 H new ATOM 425 N ILE A 32 1.374 5.254 12.971 1.00 0.00 N ATOM 426 CA ILE A 32 2.492 5.544 13.860 1.00 0.00 C ATOM 427 C ILE A 32 3.817 5.127 13.231 1.00 0.00 C ATOM 428 O ILE A 32 4.658 5.968 12.913 1.00 0.00 O ATOM 429 CB ILE A 32 2.333 4.831 15.216 1.00 0.00 C ATOM 430 CG1 ILE A 32 1.006 5.221 15.870 1.00 0.00 C ATOM 431 CG2 ILE A 32 3.500 5.167 16.131 1.00 0.00 C ATOM 432 CD1 ILE A 32 0.588 4.295 16.990 1.00 0.00 C ATOM 0 H ILE A 32 0.727 4.548 13.323 1.00 0.00 H new ATOM 0 HA ILE A 32 2.494 6.622 14.024 1.00 0.00 H new ATOM 0 HB ILE A 32 2.329 3.754 15.045 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.087 6.236 16.260 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.225 5.233 15.109 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.373 4.656 17.085 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.431 4.843 15.667 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.533 6.244 16.298 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.361 4.633 17.406 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.474 3.283 16.602 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.349 4.301 17.770 1.00 0.00 H new ATOM 444 N CYS A 33 3.996 3.822 13.052 1.00 0.00 N ATOM 445 CA CYS A 33 5.217 3.291 12.460 1.00 0.00 C ATOM 446 C CYS A 33 5.738 4.218 11.365 1.00 0.00 C ATOM 447 O CYS A 33 6.927 4.532 11.317 1.00 0.00 O ATOM 448 CB CYS A 33 4.966 1.896 11.885 1.00 0.00 C ATOM 449 SG CYS A 33 5.017 0.561 13.123 1.00 0.00 S ATOM 0 H CYS A 33 3.310 3.113 13.309 1.00 0.00 H new ATOM 0 HA CYS A 33 5.971 3.223 13.244 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.992 1.886 11.396 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.711 1.692 11.116 1.00 0.00 H new ATOM 0 HG CYS A 33 3.897 -0.098 13.097 1.00 0.00 H new ATOM 454 N ALA A 34 4.839 4.654 10.489 1.00 0.00 N ATOM 455 CA ALA A 34 5.207 5.546 9.396 1.00 0.00 C ATOM 456 C ALA A 34 6.169 6.629 9.873 1.00 0.00 C ATOM 457 O ALA A 34 7.237 6.822 9.292 1.00 0.00 O ATOM 458 CB ALA A 34 3.962 6.174 8.786 1.00 0.00 C ATOM 0 H ALA A 34 3.850 4.404 10.515 1.00 0.00 H new ATOM 0 HA ALA A 34 5.714 4.956 8.632 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.251 6.838 7.971 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.310 5.390 8.401 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.432 6.745 9.548 1.00 0.00 H new ATOM 464 N ILE A 35 5.783 7.333 10.931 1.00 0.00 N ATOM 465 CA ILE A 35 6.612 8.396 11.485 1.00 0.00 C ATOM 466 C ILE A 35 8.094 8.052 11.374 1.00 0.00 C ATOM 467 O ILE A 35 8.881 8.821 10.823 1.00 0.00 O ATOM 468 CB ILE A 35 6.269 8.668 12.961 1.00 0.00 C ATOM 469 CG1 ILE A 35 4.856 9.244 13.081 1.00 0.00 C ATOM 470 CG2 ILE A 35 7.288 9.615 13.577 1.00 0.00 C ATOM 471 CD1 ILE A 35 4.405 9.445 14.511 1.00 0.00 C ATOM 0 H ILE A 35 4.901 7.187 11.422 1.00 0.00 H new ATOM 0 HA ILE A 35 6.405 9.293 10.902 1.00 0.00 H new ATOM 0 HB ILE A 35 6.304 7.725 13.506 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.816 10.200 12.558 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.156 8.576 12.578 1.00 0.00 H new ATOM 0 HG21 ILE A 35 7.031 9.797 14.621 1.00 0.00 H new ATOM 0 HG22 ILE A 35 8.281 9.168 13.520 1.00 0.00 H new ATOM 0 HG23 ILE A 35 7.283 10.559 13.032 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.395 9.856 14.520 1.00 0.00 H new ATOM 0 HD12 ILE A 35 4.412 8.488 15.033 1.00 0.00 H new ATOM 0 HD13 ILE A 35 5.082 10.136 15.012 1.00 0.00 H new ATOM 483 N SER A 36 8.466 6.889 11.901 1.00 0.00 N ATOM 484 CA SER A 36 9.854 6.443 11.864 1.00 0.00 C ATOM 485 C SER A 36 10.328 6.263 10.425 1.00 0.00 C ATOM 486 O SER A 36 11.268 6.924 9.981 1.00 0.00 O ATOM 487 CB SER A 36 10.010 5.129 12.633 1.00 0.00 C ATOM 488 OG SER A 36 11.377 4.804 12.814 1.00 0.00 O ATOM 0 H SER A 36 7.826 6.239 12.358 1.00 0.00 H new ATOM 0 HA SER A 36 10.469 7.208 12.338 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.521 5.212 13.604 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.510 4.326 12.092 1.00 0.00 H new ATOM 0 HG SER A 36 11.450 3.962 13.309 1.00 0.00 H new ATOM 494 N HIS A 37 9.671 5.363 9.700 1.00 0.00 N ATOM 495 CA HIS A 37 10.024 5.095 8.311 1.00 0.00 C ATOM 496 C HIS A 37 10.218 6.396 7.539 1.00 0.00 C ATOM 497 O HIS A 37 11.310 6.685 7.049 1.00 0.00 O ATOM 498 CB HIS A 37 8.942 4.247 7.642 1.00 0.00 C ATOM 499 CG HIS A 37 8.734 2.916 8.296 1.00 0.00 C ATOM 500 ND1 HIS A 37 9.531 1.820 8.041 1.00 0.00 N ATOM 501 CD2 HIS A 37 7.813 2.508 9.200 1.00 0.00 C ATOM 502 CE1 HIS A 37 9.109 0.795 8.760 1.00 0.00 C ATOM 503 NE2 HIS A 37 8.067 1.186 9.472 1.00 0.00 N ATOM 0 H HIS A 37 8.891 4.807 10.052 1.00 0.00 H new ATOM 0 HA HIS A 37 10.964 4.544 8.301 1.00 0.00 H new ATOM 0 HB2 HIS A 37 8.002 4.798 7.652 1.00 0.00 H new ATOM 0 HB3 HIS A 37 9.209 4.091 6.597 1.00 0.00 H new ATOM 0 HD2 HIS A 37 7.025 3.110 9.628 1.00 0.00 H new ATOM 0 HE1 HIS A 37 9.542 -0.194 8.765 1.00 0.00 H new ATOM 0 HE2 HIS A 37 7.537 0.601 10.118 1.00 0.00 H new ATOM 511 N THR A 38 9.149 7.180 7.432 1.00 0.00 N ATOM 512 CA THR A 38 9.200 8.449 6.718 1.00 0.00 C ATOM 513 C THR A 38 10.415 9.269 7.139 1.00 0.00 C ATOM 514 O THR A 38 10.962 10.038 6.349 1.00 0.00 O ATOM 515 CB THR A 38 7.926 9.281 6.958 1.00 0.00 C ATOM 516 OG1 THR A 38 7.794 9.583 8.352 1.00 0.00 O ATOM 517 CG2 THR A 38 6.692 8.532 6.477 1.00 0.00 C ATOM 0 H THR A 38 8.237 6.957 7.831 1.00 0.00 H new ATOM 0 HA THR A 38 9.275 8.211 5.657 1.00 0.00 H new ATOM 0 HB THR A 38 8.012 10.209 6.392 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.662 8.753 8.856 1.00 0.00 H new ATOM 0 HG21 THR A 38 5.805 9.139 6.657 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.783 8.329 5.410 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.603 7.591 7.019 1.00 0.00 H new ATOM 525 N HIS A 39 10.833 9.098 8.389 1.00 0.00 N ATOM 526 CA HIS A 39 11.986 9.821 8.915 1.00 0.00 C ATOM 527 C HIS A 39 13.289 9.181 8.448 1.00 0.00 C ATOM 528 O HIS A 39 14.280 9.871 8.207 1.00 0.00 O ATOM 529 CB HIS A 39 11.940 9.854 10.443 1.00 0.00 C ATOM 530 CG HIS A 39 12.655 11.027 11.039 1.00 0.00 C ATOM 531 ND1 HIS A 39 14.030 11.131 11.076 1.00 0.00 N ATOM 532 CD2 HIS A 39 12.179 12.152 11.622 1.00 0.00 C ATOM 533 CE1 HIS A 39 14.368 12.268 11.657 1.00 0.00 C ATOM 534 NE2 HIS A 39 13.263 12.906 11.998 1.00 0.00 N ATOM 0 H HIS A 39 10.391 8.466 9.056 1.00 0.00 H new ATOM 0 HA HIS A 39 11.947 10.842 8.535 1.00 0.00 H new ATOM 0 HB2 HIS A 39 10.899 9.871 10.767 1.00 0.00 H new ATOM 0 HB3 HIS A 39 12.380 8.935 10.831 1.00 0.00 H new ATOM 0 HD2 HIS A 39 11.140 12.409 11.765 1.00 0.00 H new ATOM 0 HE1 HIS A 39 15.376 12.617 11.825 1.00 0.00 H new ATOM 0 HE2 HIS A 39 13.222 13.812 12.465 1.00 0.00 H new ATOM 542 N ARG A 40 13.281 7.857 8.322 1.00 0.00 N ATOM 543 CA ARG A 40 14.463 7.124 7.885 1.00 0.00 C ATOM 544 C ARG A 40 14.556 7.100 6.362 1.00 0.00 C ATOM 545 O ARG A 40 15.320 6.324 5.790 1.00 0.00 O ATOM 546 CB ARG A 40 14.431 5.694 8.428 1.00 0.00 C ATOM 547 CG ARG A 40 14.781 5.595 9.904 1.00 0.00 C ATOM 548 CD ARG A 40 16.259 5.861 10.145 1.00 0.00 C ATOM 549 NE ARG A 40 16.710 5.322 11.425 1.00 0.00 N ATOM 550 CZ ARG A 40 16.544 5.946 12.585 1.00 0.00 C ATOM 551 NH1 ARG A 40 15.939 7.125 12.627 1.00 0.00 N ATOM 552 NH2 ARG A 40 16.982 5.391 13.708 1.00 0.00 N ATOM 0 H ARG A 40 12.469 7.271 8.516 1.00 0.00 H new ATOM 0 HA ARG A 40 15.343 7.635 8.277 1.00 0.00 H new ATOM 0 HB2 ARG A 40 13.436 5.277 8.270 1.00 0.00 H new ATOM 0 HB3 ARG A 40 15.128 5.082 7.856 1.00 0.00 H new ATOM 0 HG2 ARG A 40 14.184 6.311 10.469 1.00 0.00 H new ATOM 0 HG3 ARG A 40 14.524 4.603 10.274 1.00 0.00 H new ATOM 0 HD2 ARG A 40 16.843 5.418 9.339 1.00 0.00 H new ATOM 0 HD3 ARG A 40 16.443 6.935 10.119 1.00 0.00 H new ATOM 0 HE ARG A 40 17.178 4.416 11.428 1.00 0.00 H new ATOM 0 HH11 ARG A 40 15.600 7.555 11.767 1.00 0.00 H new ATOM 0 HH12 ARG A 40 15.813 7.602 13.520 1.00 0.00 H new ATOM 0 HH21 ARG A 40 17.447 4.484 13.681 1.00 0.00 H new ATOM 0 HH22 ARG A 40 16.854 5.872 14.598 1.00 0.00 H new ATOM 566 N ALA A 41 13.771 7.954 5.713 1.00 0.00 N ATOM 567 CA ALA A 41 13.766 8.032 4.258 1.00 0.00 C ATOM 568 C ALA A 41 13.271 6.728 3.640 1.00 0.00 C ATOM 569 O ALA A 41 13.917 6.163 2.757 1.00 0.00 O ATOM 570 CB ALA A 41 15.157 8.368 3.742 1.00 0.00 C ATOM 0 H ALA A 41 13.130 8.601 6.172 1.00 0.00 H new ATOM 0 HA ALA A 41 13.080 8.827 3.964 1.00 0.00 H new ATOM 0 HB1 ALA A 41 15.138 8.423 2.654 1.00 0.00 H new ATOM 0 HB2 ALA A 41 15.474 9.329 4.148 1.00 0.00 H new ATOM 0 HB3 ALA A 41 15.858 7.594 4.054 1.00 0.00 H new ATOM 576 N HIS A 42 12.122 6.254 4.111 1.00 0.00 N ATOM 577 CA HIS A 42 11.541 5.016 3.604 1.00 0.00 C ATOM 578 C HIS A 42 10.299 5.302 2.766 1.00 0.00 C ATOM 579 O HIS A 42 9.480 6.152 3.118 1.00 0.00 O ATOM 580 CB HIS A 42 11.185 4.084 4.763 1.00 0.00 C ATOM 581 CG HIS A 42 12.298 3.160 5.152 1.00 0.00 C ATOM 582 ND1 HIS A 42 12.265 2.380 6.288 1.00 0.00 N ATOM 583 CD2 HIS A 42 13.479 2.894 4.548 1.00 0.00 C ATOM 584 CE1 HIS A 42 13.379 1.674 6.367 1.00 0.00 C ATOM 585 NE2 HIS A 42 14.133 1.968 5.323 1.00 0.00 N ATOM 0 H HIS A 42 11.575 6.708 4.843 1.00 0.00 H new ATOM 0 HA HIS A 42 12.281 4.529 2.969 1.00 0.00 H new ATOM 0 HB2 HIS A 42 10.903 4.684 5.628 1.00 0.00 H new ATOM 0 HB3 HIS A 42 10.312 3.492 4.488 1.00 0.00 H new ATOM 0 HD1 HIS A 42 11.500 2.352 6.962 1.00 0.00 H new ATOM 0 HD2 HIS A 42 13.840 3.329 3.628 1.00 0.00 H new ATOM 0 HE1 HIS A 42 13.630 0.976 7.151 1.00 0.00 H new ATOM 593 N THR A 43 10.164 4.587 1.653 1.00 0.00 N ATOM 594 CA THR A 43 9.024 4.766 0.763 1.00 0.00 C ATOM 595 C THR A 43 7.803 4.011 1.276 1.00 0.00 C ATOM 596 O THR A 43 7.763 2.781 1.244 1.00 0.00 O ATOM 597 CB THR A 43 9.346 4.288 -0.666 1.00 0.00 C ATOM 598 OG1 THR A 43 10.565 4.886 -1.119 1.00 0.00 O ATOM 599 CG2 THR A 43 8.216 4.640 -1.622 1.00 0.00 C ATOM 0 H THR A 43 10.831 3.878 1.347 1.00 0.00 H new ATOM 0 HA THR A 43 8.805 5.834 0.740 1.00 0.00 H new ATOM 0 HB THR A 43 9.459 3.204 -0.646 1.00 0.00 H new ATOM 0 HG1 THR A 43 10.764 4.576 -2.027 1.00 0.00 H new ATOM 0 HG21 THR A 43 8.466 4.293 -2.624 1.00 0.00 H new ATOM 0 HG22 THR A 43 7.296 4.159 -1.290 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.076 5.721 -1.637 1.00 0.00 H new ATOM 607 N VAL A 44 6.808 4.755 1.748 1.00 0.00 N ATOM 608 CA VAL A 44 5.585 4.155 2.267 1.00 0.00 C ATOM 609 C VAL A 44 4.362 4.653 1.504 1.00 0.00 C ATOM 610 O VAL A 44 4.282 5.825 1.136 1.00 0.00 O ATOM 611 CB VAL A 44 5.401 4.461 3.765 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.056 3.946 4.255 1.00 0.00 C ATOM 613 CG2 VAL A 44 6.538 3.859 4.575 1.00 0.00 C ATOM 0 H VAL A 44 6.825 5.774 1.782 1.00 0.00 H new ATOM 0 HA VAL A 44 5.680 3.077 2.133 1.00 0.00 H new ATOM 0 HB VAL A 44 5.420 5.542 3.902 1.00 0.00 H new ATOM 0 HG11 VAL A 44 3.944 4.172 5.316 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.255 4.429 3.695 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.003 2.868 4.106 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.392 4.085 5.631 1.00 0.00 H new ATOM 0 HG22 VAL A 44 6.553 2.778 4.434 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.486 4.281 4.241 1.00 0.00 H new ATOM 623 N VAL A 45 3.411 3.755 1.269 1.00 0.00 N ATOM 624 CA VAL A 45 2.191 4.103 0.551 1.00 0.00 C ATOM 625 C VAL A 45 0.980 3.397 1.151 1.00 0.00 C ATOM 626 O VAL A 45 1.077 2.294 1.688 1.00 0.00 O ATOM 627 CB VAL A 45 2.296 3.740 -0.942 1.00 0.00 C ATOM 628 CG1 VAL A 45 3.528 4.381 -1.562 1.00 0.00 C ATOM 629 CG2 VAL A 45 2.322 2.230 -1.122 1.00 0.00 C ATOM 0 H VAL A 45 3.462 2.780 1.566 1.00 0.00 H new ATOM 0 HA VAL A 45 2.063 5.181 0.647 1.00 0.00 H new ATOM 0 HB VAL A 45 1.417 4.129 -1.456 1.00 0.00 H new ATOM 0 HG11 VAL A 45 3.585 4.113 -2.617 1.00 0.00 H new ATOM 0 HG12 VAL A 45 3.462 5.465 -1.466 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.421 4.025 -1.048 1.00 0.00 H new ATOM 0 HG21 VAL A 45 2.396 1.991 -2.183 1.00 0.00 H new ATOM 0 HG22 VAL A 45 3.182 1.816 -0.596 1.00 0.00 H new ATOM 0 HG23 VAL A 45 1.406 1.799 -0.717 1.00 0.00 H new ATOM 639 N PRO A 46 -0.190 4.047 1.057 1.00 0.00 N ATOM 640 CA PRO A 46 -1.443 3.500 1.584 1.00 0.00 C ATOM 641 C PRO A 46 -1.934 2.300 0.782 1.00 0.00 C ATOM 642 O PRO A 46 -1.736 2.228 -0.431 1.00 0.00 O ATOM 643 CB PRO A 46 -2.423 4.668 1.452 1.00 0.00 C ATOM 644 CG PRO A 46 -1.874 5.501 0.346 1.00 0.00 C ATOM 645 CD PRO A 46 -0.378 5.366 0.430 1.00 0.00 C ATOM 0 HA PRO A 46 -1.330 3.133 2.604 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -3.429 4.317 1.221 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -2.489 5.236 2.380 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -2.243 5.159 -0.621 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -2.179 6.542 0.453 1.00 0.00 H new ATOM 0 HD2 PRO A 46 0.086 5.412 -0.555 1.00 0.00 H new ATOM 0 HD3 PRO A 46 0.065 6.162 1.028 1.00 0.00 H new ATOM 653 N LEU A 47 -2.576 1.359 1.467 1.00 0.00 N ATOM 654 CA LEU A 47 -3.096 0.161 0.818 1.00 0.00 C ATOM 655 C LEU A 47 -4.479 0.418 0.228 1.00 0.00 C ATOM 656 O LEU A 47 -5.426 0.727 0.952 1.00 0.00 O ATOM 657 CB LEU A 47 -3.162 -0.996 1.816 1.00 0.00 C ATOM 658 CG LEU A 47 -1.928 -1.897 1.882 1.00 0.00 C ATOM 659 CD1 LEU A 47 -0.673 -1.067 2.104 1.00 0.00 C ATOM 660 CD2 LEU A 47 -2.084 -2.936 2.982 1.00 0.00 C ATOM 0 H LEU A 47 -2.749 1.403 2.471 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.419 -0.105 0.007 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -3.339 -0.583 2.809 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -4.025 -1.614 1.569 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.831 -2.418 0.930 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.195 -1.725 2.148 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.553 -0.362 1.281 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -0.761 -0.518 3.042 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -1.197 -3.568 3.014 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -2.207 -2.434 3.942 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -2.961 -3.551 2.780 1.00 0.00 H new