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 -158:sc= 0.346 USER MOD Set 1.2: A 37 HIS : no HE2:sc= 0.0909 K(o=-1.8,f=-8.2!) USER MOD Set 1.3: A 42 HIS : no HD1:sc= -2.28! C(o=-1.8!,f=-6!) USER MOD Set 2.1: A 11 CYS SG : rot -160:sc= -0.18 USER MOD Set 2.2: A 14 HIS : no HD1:sc= 0.247 K(o=-0.043,f=-5.2!) USER MOD Set 2.3: A 30 CYS SG : rot -56:sc= 0.0401 USER MOD Set 2.4: A 33 CYS SG : rot 128:sc= -0.151 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=0.99) USER MOD Single : A 15 HIS : no HD1:sc= -0.655 X(o=-0.65,f=-0.59) USER MOD Single : A 19 SER OG : rot -40:sc= 0.301 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -4.43! C(o=-4.4!,f=-4.5!) USER MOD Single : A 36 SER OG : rot -73:sc= 0.749 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -2.06 K(o=-2.1,f=-6.1!) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N SER A 9 -6.222 -5.295 9.103 1.00 0.00 N ATOM 82 CA SER A 9 -5.086 -5.726 9.909 1.00 0.00 C ATOM 83 C SER A 9 -4.704 -4.654 10.926 1.00 0.00 C ATOM 84 O SER A 9 -5.112 -3.498 10.809 1.00 0.00 O ATOM 85 CB SER A 9 -3.889 -6.045 9.012 1.00 0.00 C ATOM 86 OG SER A 9 -4.106 -7.235 8.275 1.00 0.00 O ATOM 0 HA SER A 9 -5.376 -6.627 10.449 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.713 -5.216 8.326 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.992 -6.150 9.622 1.00 0.00 H new ATOM 0 HG SER A 9 -3.327 -7.416 7.708 1.00 0.00 H new ATOM 92 N LEU A 10 -3.919 -5.047 11.923 1.00 0.00 N ATOM 93 CA LEU A 10 -3.480 -4.121 12.962 1.00 0.00 C ATOM 94 C LEU A 10 -2.026 -4.378 13.341 1.00 0.00 C ATOM 95 O LEU A 10 -1.616 -5.523 13.534 1.00 0.00 O ATOM 96 CB LEU A 10 -4.372 -4.251 14.197 1.00 0.00 C ATOM 97 CG LEU A 10 -5.879 -4.164 13.950 1.00 0.00 C ATOM 98 CD1 LEU A 10 -6.637 -4.994 14.974 1.00 0.00 C ATOM 99 CD2 LEU A 10 -6.343 -2.715 13.987 1.00 0.00 C ATOM 0 H LEU A 10 -3.573 -6.000 12.034 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.559 -3.107 12.569 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.157 -5.206 14.676 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.095 -3.470 14.905 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.089 -4.567 12.959 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.707 -4.920 14.782 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.326 -6.036 14.899 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.421 -4.622 15.976 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.418 -2.672 13.809 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.119 -2.286 14.964 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.825 -2.147 13.214 1.00 0.00 H new ATOM 111 N CYS A 11 -1.249 -3.305 13.448 1.00 0.00 N ATOM 112 CA CYS A 11 0.160 -3.413 13.807 1.00 0.00 C ATOM 113 C CYS A 11 0.378 -4.525 14.829 1.00 0.00 C ATOM 114 O CYS A 11 -0.360 -4.657 15.806 1.00 0.00 O ATOM 115 CB CYS A 11 0.668 -2.083 14.367 1.00 0.00 C ATOM 116 SG CYS A 11 2.429 -1.759 14.030 1.00 0.00 S ATOM 0 H CYS A 11 -1.572 -2.350 13.291 1.00 0.00 H new ATOM 0 HA CYS A 11 0.721 -3.658 12.905 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.073 -1.273 13.946 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.507 -2.069 15.445 1.00 0.00 H new ATOM 0 HG CYS A 11 2.872 -0.861 14.860 1.00 0.00 H new ATOM 121 N PRO A 12 1.415 -5.345 14.600 1.00 0.00 N ATOM 122 CA PRO A 12 1.754 -6.459 15.489 1.00 0.00 C ATOM 123 C PRO A 12 2.300 -5.984 16.831 1.00 0.00 C ATOM 124 O PRO A 12 2.486 -6.779 17.752 1.00 0.00 O ATOM 125 CB PRO A 12 2.833 -7.217 14.712 1.00 0.00 C ATOM 126 CG PRO A 12 3.444 -6.195 13.817 1.00 0.00 C ATOM 127 CD PRO A 12 2.335 -5.246 13.455 1.00 0.00 C ATOM 0 HA PRO A 12 0.881 -7.064 15.735 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.575 -7.649 15.384 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.404 -8.039 14.139 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.257 -5.672 14.320 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.867 -6.659 12.926 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.704 -4.229 13.322 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.849 -5.533 12.523 1.00 0.00 H new ATOM 135 N GLN A 13 2.555 -4.683 16.934 1.00 0.00 N ATOM 136 CA GLN A 13 3.081 -4.103 18.165 1.00 0.00 C ATOM 137 C GLN A 13 2.187 -2.970 18.657 1.00 0.00 C ATOM 138 O GLN A 13 1.904 -2.862 19.851 1.00 0.00 O ATOM 139 CB GLN A 13 4.503 -3.587 17.943 1.00 0.00 C ATOM 140 CG GLN A 13 5.458 -4.644 17.412 1.00 0.00 C ATOM 141 CD GLN A 13 5.865 -5.649 18.472 1.00 0.00 C ATOM 142 OE1 GLN A 13 5.107 -6.562 18.802 1.00 0.00 O ATOM 143 NE2 GLN A 13 7.067 -5.486 19.012 1.00 0.00 N ATOM 0 H GLN A 13 2.406 -4.011 16.181 1.00 0.00 H new ATOM 0 HA GLN A 13 3.100 -4.883 18.926 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.472 -2.752 17.243 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.891 -3.199 18.885 1.00 0.00 H new ATOM 0 HG2 GLN A 13 4.987 -5.169 16.581 1.00 0.00 H new ATOM 0 HG3 GLN A 13 6.350 -4.157 17.017 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.662 -4.715 18.708 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.395 -6.131 19.730 1.00 0.00 H new ATOM 152 N HIS A 14 1.744 -2.126 17.730 1.00 0.00 N ATOM 153 CA HIS A 14 0.881 -1.001 18.070 1.00 0.00 C ATOM 154 C HIS A 14 -0.587 -1.416 18.051 1.00 0.00 C ATOM 155 O HIS A 14 -1.453 -0.695 18.548 1.00 0.00 O ATOM 156 CB HIS A 14 1.109 0.156 17.096 1.00 0.00 C ATOM 157 CG HIS A 14 2.484 0.743 17.174 1.00 0.00 C ATOM 158 ND1 HIS A 14 3.446 0.539 16.207 1.00 0.00 N ATOM 159 CD2 HIS A 14 3.057 1.534 18.112 1.00 0.00 C ATOM 160 CE1 HIS A 14 4.552 1.178 16.547 1.00 0.00 C ATOM 161 NE2 HIS A 14 4.342 1.790 17.699 1.00 0.00 N ATOM 0 H HIS A 14 1.969 -2.200 16.738 1.00 0.00 H new ATOM 0 HA HIS A 14 1.134 -0.673 19.078 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.930 -0.195 16.080 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.377 0.938 17.297 1.00 0.00 H new ATOM 0 HD2 HIS A 14 2.591 1.896 19.016 1.00 0.00 H new ATOM 0 HE1 HIS A 14 5.471 1.197 15.980 1.00 0.00 H new ATOM 0 HE2 HIS A 14 5.023 2.360 18.200 1.00 0.00 H new ATOM 169 N HIS A 15 -0.859 -2.582 17.474 1.00 0.00 N ATOM 170 CA HIS A 15 -2.223 -3.093 17.391 1.00 0.00 C ATOM 171 C HIS A 15 -3.164 -2.039 16.814 1.00 0.00 C ATOM 172 O HIS A 15 -4.342 -1.987 17.165 1.00 0.00 O ATOM 173 CB HIS A 15 -2.712 -3.529 18.772 1.00 0.00 C ATOM 174 CG HIS A 15 -1.626 -4.073 19.648 1.00 0.00 C ATOM 175 ND1 HIS A 15 -1.581 -3.861 21.010 1.00 0.00 N ATOM 176 CD2 HIS A 15 -0.542 -4.826 19.349 1.00 0.00 C ATOM 177 CE1 HIS A 15 -0.515 -4.459 21.511 1.00 0.00 C ATOM 178 NE2 HIS A 15 0.133 -5.052 20.524 1.00 0.00 N ATOM 0 H HIS A 15 -0.154 -3.190 17.057 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.221 -3.956 16.726 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.176 -2.677 19.269 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.485 -4.288 18.652 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.260 -5.183 18.369 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -0.223 -4.463 22.551 1.00 0.00 H new ATOM 0 HE2 HIS A 15 0.994 -5.590 20.619 1.00 0.00 H new ATOM 186 N GLU A 16 -2.634 -1.202 15.927 1.00 0.00 N ATOM 187 CA GLU A 16 -3.427 -0.149 15.304 1.00 0.00 C ATOM 188 C GLU A 16 -3.578 -0.396 13.806 1.00 0.00 C ATOM 189 O GLU A 16 -2.635 -0.816 13.137 1.00 0.00 O ATOM 190 CB GLU A 16 -2.781 1.217 15.543 1.00 0.00 C ATOM 191 CG GLU A 16 -3.130 1.828 16.890 1.00 0.00 C ATOM 192 CD GLU A 16 -4.557 2.337 16.946 1.00 0.00 C ATOM 193 OE1 GLU A 16 -4.807 3.460 16.460 1.00 0.00 O ATOM 194 OE2 GLU A 16 -5.425 1.612 17.477 1.00 0.00 O ATOM 0 H GLU A 16 -1.660 -1.233 15.624 1.00 0.00 H new ATOM 0 HA GLU A 16 -4.417 -0.159 15.759 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.698 1.115 15.469 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.092 1.900 14.752 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.983 1.083 17.672 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.446 2.650 17.100 1.00 0.00 H new ATOM 201 N ALA A 17 -4.773 -0.134 13.286 1.00 0.00 N ATOM 202 CA ALA A 17 -5.049 -0.326 11.868 1.00 0.00 C ATOM 203 C ALA A 17 -3.832 0.027 11.019 1.00 0.00 C ATOM 204 O ALA A 17 -3.121 0.992 11.306 1.00 0.00 O ATOM 205 CB ALA A 17 -6.249 0.508 11.445 1.00 0.00 C ATOM 0 H ALA A 17 -5.566 0.212 13.826 1.00 0.00 H new ATOM 0 HA ALA A 17 -5.278 -1.380 11.708 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -6.443 0.354 10.383 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.123 0.206 12.021 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.041 1.563 11.627 1.00 0.00 H new ATOM 211 N LEU A 18 -3.596 -0.760 9.976 1.00 0.00 N ATOM 212 CA LEU A 18 -2.463 -0.531 9.085 1.00 0.00 C ATOM 213 C LEU A 18 -2.935 -0.045 7.718 1.00 0.00 C ATOM 214 O LEU A 18 -3.176 -0.845 6.814 1.00 0.00 O ATOM 215 CB LEU A 18 -1.644 -1.814 8.929 1.00 0.00 C ATOM 216 CG LEU A 18 -1.231 -2.508 10.227 1.00 0.00 C ATOM 217 CD1 LEU A 18 -0.721 -3.913 9.942 1.00 0.00 C ATOM 218 CD2 LEU A 18 -0.172 -1.692 10.954 1.00 0.00 C ATOM 0 H LEU A 18 -4.174 -1.563 9.726 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.834 0.242 9.527 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.221 -2.519 8.331 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.742 -1.579 8.363 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.107 -2.585 10.870 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.432 -4.392 10.877 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.508 -4.496 9.464 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.143 -3.859 9.280 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.110 -2.201 11.876 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.705 -1.584 10.316 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.572 -0.706 11.192 1.00 0.00 H new ATOM 230 N SER A 19 -3.061 1.270 7.574 1.00 0.00 N ATOM 231 CA SER A 19 -3.505 1.862 6.318 1.00 0.00 C ATOM 232 C SER A 19 -2.312 2.256 5.452 1.00 0.00 C ATOM 233 O SER A 19 -2.465 2.936 4.436 1.00 0.00 O ATOM 234 CB SER A 19 -4.380 3.088 6.589 1.00 0.00 C ATOM 235 OG SER A 19 -5.091 3.474 5.425 1.00 0.00 O ATOM 0 H SER A 19 -2.862 1.946 8.312 1.00 0.00 H new ATOM 0 HA SER A 19 -4.092 1.117 5.781 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.083 2.867 7.392 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.757 3.915 6.930 1.00 0.00 H new ATOM 0 HG SER A 19 -4.509 3.384 4.641 1.00 0.00 H new ATOM 241 N LEU A 20 -1.124 1.825 5.861 1.00 0.00 N ATOM 242 CA LEU A 20 0.097 2.132 5.124 1.00 0.00 C ATOM 243 C LEU A 20 0.969 0.890 4.973 1.00 0.00 C ATOM 244 O LEU A 20 0.815 -0.082 5.713 1.00 0.00 O ATOM 245 CB LEU A 20 0.881 3.237 5.834 1.00 0.00 C ATOM 246 CG LEU A 20 0.209 4.610 5.886 1.00 0.00 C ATOM 247 CD1 LEU A 20 0.961 5.537 6.828 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.125 5.216 4.492 1.00 0.00 C ATOM 0 H LEU A 20 -0.980 1.262 6.699 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.186 2.478 4.130 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.081 2.914 6.856 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.846 3.346 5.339 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.804 4.483 6.267 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.468 6.509 6.852 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.969 5.109 7.830 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.986 5.658 6.478 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.356 6.193 4.548 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.129 5.329 4.083 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.459 4.561 3.845 1.00 0.00 H new ATOM 260 N PHE A 21 1.886 0.930 4.012 1.00 0.00 N ATOM 261 CA PHE A 21 2.784 -0.192 3.766 1.00 0.00 C ATOM 262 C PHE A 21 4.177 0.300 3.385 1.00 0.00 C ATOM 263 O PHE A 21 4.326 1.188 2.544 1.00 0.00 O ATOM 264 CB PHE A 21 2.225 -1.086 2.657 1.00 0.00 C ATOM 265 CG PHE A 21 3.182 -2.154 2.208 1.00 0.00 C ATOM 266 CD1 PHE A 21 3.276 -3.352 2.896 1.00 0.00 C ATOM 267 CD2 PHE A 21 3.988 -1.958 1.098 1.00 0.00 C ATOM 268 CE1 PHE A 21 4.155 -4.337 2.486 1.00 0.00 C ATOM 269 CE2 PHE A 21 4.869 -2.939 0.683 1.00 0.00 C ATOM 270 CZ PHE A 21 4.953 -4.129 1.378 1.00 0.00 C ATOM 0 H PHE A 21 2.027 1.727 3.391 1.00 0.00 H new ATOM 0 HA PHE A 21 2.862 -0.772 4.686 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.307 -1.557 3.009 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.958 -0.466 1.801 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.655 -3.519 3.764 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.927 -1.029 0.551 1.00 0.00 H new ATOM 0 HE1 PHE A 21 4.218 -5.267 3.031 1.00 0.00 H new ATOM 0 HE2 PHE A 21 5.491 -2.775 -0.184 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.642 -4.896 1.056 1.00 0.00 H new ATOM 280 N CYS A 22 5.195 -0.283 4.009 1.00 0.00 N ATOM 281 CA CYS A 22 6.577 0.095 3.738 1.00 0.00 C ATOM 282 C CYS A 22 7.177 -0.785 2.645 1.00 0.00 C ATOM 283 O CYS A 22 7.306 -1.998 2.811 1.00 0.00 O ATOM 284 CB CYS A 22 7.416 -0.011 5.012 1.00 0.00 C ATOM 285 SG CYS A 22 9.089 0.695 4.862 1.00 0.00 S ATOM 0 H CYS A 22 5.089 -1.020 4.706 1.00 0.00 H new ATOM 0 HA CYS A 22 6.584 1.129 3.392 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.891 0.494 5.823 1.00 0.00 H new ATOM 0 HB3 CYS A 22 7.500 -1.061 5.292 1.00 0.00 H new ATOM 0 HG CYS A 22 9.865 0.166 5.761 1.00 0.00 H new ATOM 290 N TYR A 23 7.542 -0.165 1.528 1.00 0.00 N ATOM 291 CA TYR A 23 8.127 -0.891 0.407 1.00 0.00 C ATOM 292 C TYR A 23 9.516 -1.414 0.762 1.00 0.00 C ATOM 293 O TYR A 23 9.794 -2.605 0.630 1.00 0.00 O ATOM 294 CB TYR A 23 8.209 0.011 -0.825 1.00 0.00 C ATOM 295 CG TYR A 23 7.019 -0.116 -1.749 1.00 0.00 C ATOM 296 CD1 TYR A 23 6.884 -1.210 -2.594 1.00 0.00 C ATOM 297 CD2 TYR A 23 6.029 0.859 -1.777 1.00 0.00 C ATOM 298 CE1 TYR A 23 5.798 -1.330 -3.440 1.00 0.00 C ATOM 299 CE2 TYR A 23 4.939 0.747 -2.618 1.00 0.00 C ATOM 300 CZ TYR A 23 4.829 -0.349 -3.448 1.00 0.00 C ATOM 301 OH TYR A 23 3.745 -0.464 -4.289 1.00 0.00 O ATOM 0 H TYR A 23 7.443 0.839 1.375 1.00 0.00 H new ATOM 0 HA TYR A 23 7.484 -1.742 0.183 1.00 0.00 H new ATOM 0 HB2 TYR A 23 8.297 1.048 -0.501 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.116 -0.228 -1.380 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.641 -1.980 -2.590 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.113 1.719 -1.130 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.709 -2.187 -4.091 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.178 1.513 -2.626 1.00 0.00 H new ATOM 0 HH TYR A 23 3.156 0.310 -4.171 1.00 0.00 H new ATOM 311 N GLU A 24 10.383 -0.513 1.213 1.00 0.00 N ATOM 312 CA GLU A 24 11.743 -0.883 1.587 1.00 0.00 C ATOM 313 C GLU A 24 11.741 -2.076 2.538 1.00 0.00 C ATOM 314 O GLU A 24 12.533 -3.006 2.386 1.00 0.00 O ATOM 315 CB GLU A 24 12.456 0.302 2.241 1.00 0.00 C ATOM 316 CG GLU A 24 13.198 1.187 1.253 1.00 0.00 C ATOM 317 CD GLU A 24 14.343 1.946 1.895 1.00 0.00 C ATOM 318 OE1 GLU A 24 14.557 1.776 3.113 1.00 0.00 O ATOM 319 OE2 GLU A 24 15.025 2.709 1.179 1.00 0.00 O ATOM 0 H GLU A 24 10.168 0.477 1.328 1.00 0.00 H new ATOM 0 HA GLU A 24 12.277 -1.164 0.680 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.723 0.905 2.777 1.00 0.00 H new ATOM 0 HB3 GLU A 24 13.163 -0.073 2.981 1.00 0.00 H new ATOM 0 HG2 GLU A 24 13.585 0.573 0.440 1.00 0.00 H new ATOM 0 HG3 GLU A 24 12.499 1.897 0.811 1.00 0.00 H new ATOM 326 N ASP A 25 10.845 -2.042 3.519 1.00 0.00 N ATOM 327 CA ASP A 25 10.738 -3.120 4.495 1.00 0.00 C ATOM 328 C ASP A 25 9.760 -4.189 4.018 1.00 0.00 C ATOM 329 O ASP A 25 9.474 -5.146 4.737 1.00 0.00 O ATOM 330 CB ASP A 25 10.290 -2.568 5.849 1.00 0.00 C ATOM 331 CG ASP A 25 11.275 -1.569 6.422 1.00 0.00 C ATOM 332 OD1 ASP A 25 11.516 -0.531 5.769 1.00 0.00 O ATOM 333 OD2 ASP A 25 11.805 -1.824 7.523 1.00 0.00 O ATOM 0 H ASP A 25 10.182 -1.279 3.659 1.00 0.00 H new ATOM 0 HA ASP A 25 11.722 -3.576 4.605 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.316 -2.091 5.739 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.164 -3.393 6.550 1.00 0.00 H new ATOM 338 N GLN A 26 9.251 -4.019 2.802 1.00 0.00 N ATOM 339 CA GLN A 26 8.303 -4.969 2.231 1.00 0.00 C ATOM 340 C GLN A 26 7.364 -5.511 3.303 1.00 0.00 C ATOM 341 O GLN A 26 6.990 -6.683 3.277 1.00 0.00 O ATOM 342 CB GLN A 26 9.049 -6.123 1.558 1.00 0.00 C ATOM 343 CG GLN A 26 9.216 -5.946 0.058 1.00 0.00 C ATOM 344 CD GLN A 26 10.270 -4.915 -0.295 1.00 0.00 C ATOM 345 OE1 GLN A 26 11.333 -4.861 0.324 1.00 0.00 O ATOM 346 NE2 GLN A 26 9.981 -4.090 -1.294 1.00 0.00 N ATOM 0 H GLN A 26 9.479 -3.233 2.193 1.00 0.00 H new ATOM 0 HA GLN A 26 7.707 -4.446 1.483 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.033 -6.224 2.015 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.512 -7.052 1.748 1.00 0.00 H new ATOM 0 HG2 GLN A 26 9.485 -6.903 -0.389 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.262 -5.648 -0.377 1.00 0.00 H new ATOM 0 HE21 GLN A 26 9.088 -4.170 -1.780 1.00 0.00 H new ATOM 0 HE22 GLN A 26 10.652 -3.376 -1.576 1.00 0.00 H new ATOM 355 N GLU A 27 6.987 -4.651 4.243 1.00 0.00 N ATOM 356 CA GLU A 27 6.091 -5.046 5.325 1.00 0.00 C ATOM 357 C GLU A 27 5.029 -3.978 5.568 1.00 0.00 C ATOM 358 O GLU A 27 5.187 -2.826 5.164 1.00 0.00 O ATOM 359 CB GLU A 27 6.885 -5.293 6.609 1.00 0.00 C ATOM 360 CG GLU A 27 7.580 -4.053 7.144 1.00 0.00 C ATOM 361 CD GLU A 27 8.681 -4.382 8.133 1.00 0.00 C ATOM 362 OE1 GLU A 27 9.183 -5.525 8.103 1.00 0.00 O ATOM 363 OE2 GLU A 27 9.042 -3.496 8.937 1.00 0.00 O ATOM 0 H GLU A 27 7.287 -3.677 4.278 1.00 0.00 H new ATOM 0 HA GLU A 27 5.592 -5.970 5.031 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.211 -5.680 7.374 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.631 -6.065 6.422 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.001 -3.489 6.311 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.845 -3.408 7.626 1.00 0.00 H new ATOM 370 N ALA A 28 3.946 -4.370 6.231 1.00 0.00 N ATOM 371 CA ALA A 28 2.858 -3.447 6.530 1.00 0.00 C ATOM 372 C ALA A 28 3.139 -2.662 7.807 1.00 0.00 C ATOM 373 O ALA A 28 3.683 -3.200 8.772 1.00 0.00 O ATOM 374 CB ALA A 28 1.543 -4.204 6.653 1.00 0.00 C ATOM 0 H ALA A 28 3.799 -5.320 6.571 1.00 0.00 H new ATOM 0 HA ALA A 28 2.781 -2.736 5.707 1.00 0.00 H new ATOM 0 HB1 ALA A 28 0.739 -3.503 6.876 1.00 0.00 H new ATOM 0 HB2 ALA A 28 1.328 -4.715 5.715 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.619 -4.937 7.456 1.00 0.00 H new ATOM 380 N VAL A 29 2.767 -1.386 7.805 1.00 0.00 N ATOM 381 CA VAL A 29 2.979 -0.526 8.964 1.00 0.00 C ATOM 382 C VAL A 29 1.747 0.326 9.249 1.00 0.00 C ATOM 383 O VAL A 29 0.872 0.476 8.396 1.00 0.00 O ATOM 384 CB VAL A 29 4.193 0.399 8.761 1.00 0.00 C ATOM 385 CG1 VAL A 29 5.483 -0.406 8.752 1.00 0.00 C ATOM 386 CG2 VAL A 29 4.045 1.198 7.474 1.00 0.00 C ATOM 0 H VAL A 29 2.317 -0.925 7.014 1.00 0.00 H new ATOM 0 HA VAL A 29 3.169 -1.181 9.814 1.00 0.00 H new ATOM 0 HB VAL A 29 4.236 1.100 9.595 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.330 0.265 8.607 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.592 -0.929 9.702 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.453 -1.132 7.940 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.912 1.846 7.347 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.975 0.515 6.628 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.142 1.806 7.525 1.00 0.00 H new ATOM 396 N CYS A 30 1.685 0.881 10.454 1.00 0.00 N ATOM 397 CA CYS A 30 0.560 1.719 10.854 1.00 0.00 C ATOM 398 C CYS A 30 0.912 3.198 10.728 1.00 0.00 C ATOM 399 O CYS A 30 2.063 3.555 10.472 1.00 0.00 O ATOM 400 CB CYS A 30 0.148 1.402 12.293 1.00 0.00 C ATOM 401 SG CYS A 30 1.331 1.982 13.550 1.00 0.00 S ATOM 0 H CYS A 30 2.401 0.766 11.172 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.276 1.505 10.188 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.824 1.854 12.489 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.025 0.324 12.395 1.00 0.00 H new ATOM 0 HG CYS A 30 2.505 1.481 13.305 1.00 0.00 H new ATOM 406 N LEU A 31 -0.086 4.055 10.909 1.00 0.00 N ATOM 407 CA LEU A 31 0.116 5.497 10.816 1.00 0.00 C ATOM 408 C LEU A 31 1.346 5.926 11.610 1.00 0.00 C ATOM 409 O LEU A 31 2.204 6.649 11.102 1.00 0.00 O ATOM 410 CB LEU A 31 -1.119 6.240 11.328 1.00 0.00 C ATOM 411 CG LEU A 31 -1.048 7.767 11.290 1.00 0.00 C ATOM 412 CD1 LEU A 31 -2.445 8.366 11.246 1.00 0.00 C ATOM 413 CD2 LEU A 31 -0.277 8.294 12.492 1.00 0.00 C ATOM 0 H LEU A 31 -1.044 3.777 11.121 1.00 0.00 H new ATOM 0 HA LEU A 31 0.275 5.749 9.768 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.980 5.922 10.740 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.304 5.930 12.357 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.519 8.065 10.385 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.374 9.453 11.219 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.964 8.014 10.354 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.000 8.060 12.133 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.236 9.382 12.449 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.778 7.986 13.409 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.736 7.892 12.479 1.00 0.00 H new ATOM 425 N ILE A 32 1.426 5.474 12.857 1.00 0.00 N ATOM 426 CA ILE A 32 2.553 5.809 13.720 1.00 0.00 C ATOM 427 C ILE A 32 3.870 5.349 13.106 1.00 0.00 C ATOM 428 O ILE A 32 4.698 6.166 12.701 1.00 0.00 O ATOM 429 CB ILE A 32 2.401 5.176 15.115 1.00 0.00 C ATOM 430 CG1 ILE A 32 1.089 5.624 15.763 1.00 0.00 C ATOM 431 CG2 ILE A 32 3.585 5.545 15.996 1.00 0.00 C ATOM 432 CD1 ILE A 32 0.670 4.767 16.936 1.00 0.00 C ATOM 0 H ILE A 32 0.724 4.875 13.292 1.00 0.00 H new ATOM 0 HA ILE A 32 2.562 6.894 13.822 1.00 0.00 H new ATOM 0 HB ILE A 32 2.378 4.092 15.005 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.192 6.657 16.097 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.299 5.609 15.012 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.463 5.090 16.979 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.506 5.181 15.540 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.636 6.629 16.102 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.268 5.143 17.345 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.534 3.738 16.604 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.441 4.801 17.706 1.00 0.00 H new ATOM 444 N CYS A 33 4.058 4.035 13.038 1.00 0.00 N ATOM 445 CA CYS A 33 5.275 3.464 12.472 1.00 0.00 C ATOM 446 C CYS A 33 5.789 4.318 11.316 1.00 0.00 C ATOM 447 O CYS A 33 6.962 4.688 11.278 1.00 0.00 O ATOM 448 CB CYS A 33 5.016 2.035 11.990 1.00 0.00 C ATOM 449 SG CYS A 33 5.069 0.784 13.312 1.00 0.00 S ATOM 0 H CYS A 33 3.383 3.345 13.368 1.00 0.00 H new ATOM 0 HA CYS A 33 6.036 3.445 13.252 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.039 1.997 11.507 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.756 1.779 11.232 1.00 0.00 H new ATOM 0 HG CYS A 33 3.985 0.067 13.275 1.00 0.00 H new ATOM 454 N ALA A 34 4.903 4.625 10.375 1.00 0.00 N ATOM 455 CA ALA A 34 5.266 5.436 9.219 1.00 0.00 C ATOM 456 C ALA A 34 6.093 6.647 9.637 1.00 0.00 C ATOM 457 O ALA A 34 7.186 6.873 9.117 1.00 0.00 O ATOM 458 CB ALA A 34 4.017 5.880 8.472 1.00 0.00 C ATOM 0 H ALA A 34 3.928 4.324 10.390 1.00 0.00 H new ATOM 0 HA ALA A 34 5.875 4.824 8.554 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.303 6.485 7.611 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.465 5.003 8.132 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.386 6.470 9.137 1.00 0.00 H new ATOM 464 N ILE A 35 5.564 7.424 10.576 1.00 0.00 N ATOM 465 CA ILE A 35 6.255 8.611 11.063 1.00 0.00 C ATOM 466 C ILE A 35 7.759 8.376 11.148 1.00 0.00 C ATOM 467 O ILE A 35 8.554 9.227 10.750 1.00 0.00 O ATOM 468 CB ILE A 35 5.734 9.038 12.448 1.00 0.00 C ATOM 469 CG1 ILE A 35 4.239 9.357 12.379 1.00 0.00 C ATOM 470 CG2 ILE A 35 6.515 10.239 12.961 1.00 0.00 C ATOM 471 CD1 ILE A 35 3.683 9.926 13.665 1.00 0.00 C ATOM 0 H ILE A 35 4.659 7.253 11.015 1.00 0.00 H new ATOM 0 HA ILE A 35 6.054 9.408 10.347 1.00 0.00 H new ATOM 0 HB ILE A 35 5.878 8.212 13.144 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.064 10.068 11.571 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.693 8.448 12.127 1.00 0.00 H new ATOM 0 HG21 ILE A 35 6.135 10.529 13.941 1.00 0.00 H new ATOM 0 HG22 ILE A 35 7.570 9.979 13.044 1.00 0.00 H new ATOM 0 HG23 ILE A 35 6.400 11.071 12.267 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.619 10.128 13.543 1.00 0.00 H new ATOM 0 HD12 ILE A 35 3.826 9.208 14.472 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.203 10.853 13.908 1.00 0.00 H new ATOM 483 N SER A 36 8.143 7.215 11.669 1.00 0.00 N ATOM 484 CA SER A 36 9.552 6.868 11.809 1.00 0.00 C ATOM 485 C SER A 36 10.154 6.488 10.460 1.00 0.00 C ATOM 486 O SER A 36 11.195 7.012 10.061 1.00 0.00 O ATOM 487 CB SER A 36 9.719 5.714 12.798 1.00 0.00 C ATOM 488 OG SER A 36 9.194 4.508 12.269 1.00 0.00 O ATOM 0 H SER A 36 7.497 6.499 12.001 1.00 0.00 H new ATOM 0 HA SER A 36 10.080 7.742 12.190 1.00 0.00 H new ATOM 0 HB2 SER A 36 10.775 5.582 13.033 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.212 5.956 13.732 1.00 0.00 H new ATOM 0 HG SER A 36 8.215 4.544 12.281 1.00 0.00 H new ATOM 494 N HIS A 37 9.492 5.572 9.760 1.00 0.00 N ATOM 495 CA HIS A 37 9.960 5.120 8.455 1.00 0.00 C ATOM 496 C HIS A 37 10.185 6.304 7.519 1.00 0.00 C ATOM 497 O HIS A 37 11.324 6.694 7.255 1.00 0.00 O ATOM 498 CB HIS A 37 8.954 4.150 7.836 1.00 0.00 C ATOM 499 CG HIS A 37 8.916 2.814 8.511 1.00 0.00 C ATOM 500 ND1 HIS A 37 9.830 1.814 8.253 1.00 0.00 N ATOM 501 CD2 HIS A 37 8.068 2.316 9.442 1.00 0.00 C ATOM 502 CE1 HIS A 37 9.544 0.758 8.994 1.00 0.00 C ATOM 503 NE2 HIS A 37 8.480 1.037 9.725 1.00 0.00 N ATOM 0 H HIS A 37 8.629 5.128 10.075 1.00 0.00 H new ATOM 0 HA HIS A 37 10.910 4.605 8.596 1.00 0.00 H new ATOM 0 HB2 HIS A 37 7.960 4.596 7.876 1.00 0.00 H new ATOM 0 HB3 HIS A 37 9.198 4.009 6.783 1.00 0.00 H new ATOM 0 HD1 HIS A 37 10.605 1.879 7.593 1.00 0.00 H new ATOM 0 HD2 HIS A 37 7.225 2.829 9.880 1.00 0.00 H new ATOM 0 HE1 HIS A 37 10.088 -0.175 9.001 1.00 0.00 H new ATOM 511 N THR A 38 9.093 6.873 7.019 1.00 0.00 N ATOM 512 CA THR A 38 9.171 8.011 6.111 1.00 0.00 C ATOM 513 C THR A 38 10.236 9.003 6.564 1.00 0.00 C ATOM 514 O THR A 38 10.882 9.653 5.742 1.00 0.00 O ATOM 515 CB THR A 38 7.818 8.739 6.006 1.00 0.00 C ATOM 516 OG1 THR A 38 7.893 9.772 5.018 1.00 0.00 O ATOM 517 CG2 THR A 38 7.421 9.340 7.346 1.00 0.00 C ATOM 0 H THR A 38 8.143 6.564 7.228 1.00 0.00 H new ATOM 0 HA THR A 38 9.440 7.616 5.131 1.00 0.00 H new ATOM 0 HB THR A 38 7.061 8.011 5.714 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.028 10.229 4.956 1.00 0.00 H new ATOM 0 HG21 THR A 38 6.462 9.849 7.247 1.00 0.00 H new ATOM 0 HG22 THR A 38 7.336 8.547 8.089 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.180 10.055 7.663 1.00 0.00 H new ATOM 525 N HIS A 39 10.413 9.115 7.877 1.00 0.00 N ATOM 526 CA HIS A 39 11.402 10.029 8.439 1.00 0.00 C ATOM 527 C HIS A 39 12.814 9.484 8.251 1.00 0.00 C ATOM 528 O HIS A 39 13.755 10.241 8.011 1.00 0.00 O ATOM 529 CB HIS A 39 11.126 10.261 9.925 1.00 0.00 C ATOM 530 CG HIS A 39 10.161 11.376 10.188 1.00 0.00 C ATOM 531 ND1 HIS A 39 9.024 11.580 9.435 1.00 0.00 N ATOM 532 CD2 HIS A 39 10.168 12.350 11.128 1.00 0.00 C ATOM 533 CE1 HIS A 39 8.374 12.632 9.900 1.00 0.00 C ATOM 534 NE2 HIS A 39 9.047 13.117 10.928 1.00 0.00 N ATOM 0 H HIS A 39 9.885 8.585 8.571 1.00 0.00 H new ATOM 0 HA HIS A 39 11.325 10.979 7.910 1.00 0.00 H new ATOM 0 HB2 HIS A 39 10.734 9.342 10.361 1.00 0.00 H new ATOM 0 HB3 HIS A 39 12.067 10.478 10.431 1.00 0.00 H new ATOM 0 HD2 HIS A 39 10.916 12.496 11.893 1.00 0.00 H new ATOM 0 HE1 HIS A 39 7.450 13.028 9.507 1.00 0.00 H new ATOM 0 HE2 HIS A 39 8.778 13.929 11.483 1.00 0.00 H new ATOM 542 N ARG A 40 12.955 8.167 8.362 1.00 0.00 N ATOM 543 CA ARG A 40 14.253 7.521 8.207 1.00 0.00 C ATOM 544 C ARG A 40 14.546 7.238 6.736 1.00 0.00 C ATOM 545 O ARG A 40 15.405 6.418 6.411 1.00 0.00 O ATOM 546 CB ARG A 40 14.297 6.218 9.007 1.00 0.00 C ATOM 547 CG ARG A 40 14.667 6.413 10.468 1.00 0.00 C ATOM 548 CD ARG A 40 16.173 6.354 10.674 1.00 0.00 C ATOM 549 NE ARG A 40 16.806 7.652 10.455 1.00 0.00 N ATOM 550 CZ ARG A 40 18.090 7.801 10.149 1.00 0.00 C ATOM 551 NH1 ARG A 40 18.873 6.738 10.025 1.00 0.00 N ATOM 552 NH2 ARG A 40 18.593 9.015 9.965 1.00 0.00 N ATOM 0 H ARG A 40 12.186 7.526 8.559 1.00 0.00 H new ATOM 0 HA ARG A 40 15.017 8.199 8.588 1.00 0.00 H new ATOM 0 HB2 ARG A 40 13.323 5.733 8.949 1.00 0.00 H new ATOM 0 HB3 ARG A 40 15.017 5.542 8.546 1.00 0.00 H new ATOM 0 HG2 ARG A 40 14.289 7.374 10.815 1.00 0.00 H new ATOM 0 HG3 ARG A 40 14.186 5.644 11.072 1.00 0.00 H new ATOM 0 HD2 ARG A 40 16.387 6.012 11.687 1.00 0.00 H new ATOM 0 HD3 ARG A 40 16.604 5.621 9.992 1.00 0.00 H new ATOM 0 HE ARG A 40 16.231 8.490 10.542 1.00 0.00 H new ATOM 0 HH11 ARG A 40 18.490 5.803 10.165 1.00 0.00 H new ATOM 0 HH12 ARG A 40 19.859 6.855 9.790 1.00 0.00 H new ATOM 0 HH21 ARG A 40 17.994 9.835 10.059 1.00 0.00 H new ATOM 0 HH22 ARG A 40 19.579 9.128 9.730 1.00 0.00 H new ATOM 566 N ALA A 41 13.827 7.922 5.853 1.00 0.00 N ATOM 567 CA ALA A 41 14.011 7.746 4.417 1.00 0.00 C ATOM 568 C ALA A 41 13.476 6.394 3.957 1.00 0.00 C ATOM 569 O ALA A 41 14.086 5.724 3.123 1.00 0.00 O ATOM 570 CB ALA A 41 15.482 7.884 4.053 1.00 0.00 C ATOM 0 H ALA A 41 13.111 8.603 6.106 1.00 0.00 H new ATOM 0 HA ALA A 41 13.446 8.525 3.905 1.00 0.00 H new ATOM 0 HB1 ALA A 41 15.605 7.750 2.978 1.00 0.00 H new ATOM 0 HB2 ALA A 41 15.836 8.875 4.338 1.00 0.00 H new ATOM 0 HB3 ALA A 41 16.060 7.126 4.581 1.00 0.00 H new ATOM 576 N HIS A 42 12.332 5.997 4.507 1.00 0.00 N ATOM 577 CA HIS A 42 11.714 4.725 4.153 1.00 0.00 C ATOM 578 C HIS A 42 10.429 4.946 3.361 1.00 0.00 C ATOM 579 O HIS A 42 9.553 5.704 3.778 1.00 0.00 O ATOM 580 CB HIS A 42 11.418 3.910 5.412 1.00 0.00 C ATOM 581 CG HIS A 42 12.527 2.982 5.800 1.00 0.00 C ATOM 582 ND1 HIS A 42 12.310 1.754 6.390 1.00 0.00 N ATOM 583 CD2 HIS A 42 13.869 3.107 5.679 1.00 0.00 C ATOM 584 CE1 HIS A 42 13.471 1.166 6.616 1.00 0.00 C ATOM 585 NE2 HIS A 42 14.433 1.966 6.193 1.00 0.00 N ATOM 0 H HIS A 42 11.815 6.539 5.200 1.00 0.00 H new ATOM 0 HA HIS A 42 12.414 4.171 3.527 1.00 0.00 H new ATOM 0 HB2 HIS A 42 11.221 4.593 6.239 1.00 0.00 H new ATOM 0 HB3 HIS A 42 10.509 3.330 5.254 1.00 0.00 H new ATOM 0 HD2 HIS A 42 14.398 3.948 5.256 1.00 0.00 H new ATOM 0 HE1 HIS A 42 13.610 0.196 7.070 1.00 0.00 H new ATOM 0 HE2 HIS A 42 15.432 1.768 6.241 1.00 0.00 H new ATOM 593 N THR A 43 10.323 4.280 2.215 1.00 0.00 N ATOM 594 CA THR A 43 9.147 4.406 1.364 1.00 0.00 C ATOM 595 C THR A 43 7.889 3.951 2.095 1.00 0.00 C ATOM 596 O THR A 43 7.885 2.914 2.759 1.00 0.00 O ATOM 597 CB THR A 43 9.300 3.586 0.069 1.00 0.00 C ATOM 598 OG1 THR A 43 10.543 3.904 -0.568 1.00 0.00 O ATOM 599 CG2 THR A 43 8.149 3.863 -0.886 1.00 0.00 C ATOM 0 H THR A 43 11.038 3.648 1.855 1.00 0.00 H new ATOM 0 HA THR A 43 9.054 5.461 1.108 1.00 0.00 H new ATOM 0 HB THR A 43 9.287 2.528 0.331 1.00 0.00 H new ATOM 0 HG1 THR A 43 10.634 3.377 -1.390 1.00 0.00 H new ATOM 0 HG21 THR A 43 8.279 3.273 -1.793 1.00 0.00 H new ATOM 0 HG22 THR A 43 7.207 3.592 -0.409 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.135 4.923 -1.141 1.00 0.00 H new ATOM 607 N VAL A 44 6.821 4.731 1.967 1.00 0.00 N ATOM 608 CA VAL A 44 5.555 4.407 2.614 1.00 0.00 C ATOM 609 C VAL A 44 4.373 4.896 1.784 1.00 0.00 C ATOM 610 O VAL A 44 4.249 6.088 1.503 1.00 0.00 O ATOM 611 CB VAL A 44 5.470 5.025 4.022 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.074 4.847 4.600 1.00 0.00 C ATOM 613 CG2 VAL A 44 6.517 4.409 4.937 1.00 0.00 C ATOM 0 H VAL A 44 6.807 5.592 1.421 1.00 0.00 H new ATOM 0 HA VAL A 44 5.511 3.321 2.699 1.00 0.00 H new ATOM 0 HB VAL A 44 5.671 6.093 3.944 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.033 5.290 5.595 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.347 5.339 3.954 1.00 0.00 H new ATOM 0 HG13 VAL A 44 3.840 3.784 4.666 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.443 4.857 5.928 1.00 0.00 H new ATOM 0 HG22 VAL A 44 6.349 3.335 5.011 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.511 4.593 4.529 1.00 0.00 H new ATOM 623 N VAL A 45 3.505 3.967 1.396 1.00 0.00 N ATOM 624 CA VAL A 45 2.331 4.303 0.599 1.00 0.00 C ATOM 625 C VAL A 45 1.087 3.600 1.131 1.00 0.00 C ATOM 626 O VAL A 45 1.152 2.501 1.682 1.00 0.00 O ATOM 627 CB VAL A 45 2.529 3.923 -0.880 1.00 0.00 C ATOM 628 CG1 VAL A 45 3.802 4.551 -1.427 1.00 0.00 C ATOM 629 CG2 VAL A 45 2.557 2.411 -1.043 1.00 0.00 C ATOM 0 H VAL A 45 3.593 2.976 1.621 1.00 0.00 H new ATOM 0 HA VAL A 45 2.196 5.382 0.674 1.00 0.00 H new ATOM 0 HB VAL A 45 1.686 4.311 -1.453 1.00 0.00 H new ATOM 0 HG11 VAL A 45 3.925 4.271 -2.473 1.00 0.00 H new ATOM 0 HG12 VAL A 45 3.736 5.636 -1.347 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.658 4.196 -0.853 1.00 0.00 H new ATOM 0 HG21 VAL A 45 2.698 2.161 -2.095 1.00 0.00 H new ATOM 0 HG22 VAL A 45 3.379 1.997 -0.459 1.00 0.00 H new ATOM 0 HG23 VAL A 45 1.615 1.990 -0.693 1.00 0.00 H new ATOM 639 N PRO A 46 -0.076 4.247 0.963 1.00 0.00 N ATOM 640 CA PRO A 46 -1.358 3.702 1.418 1.00 0.00 C ATOM 641 C PRO A 46 -1.799 2.494 0.597 1.00 0.00 C ATOM 642 O PRO A 46 -1.529 2.414 -0.602 1.00 0.00 O ATOM 643 CB PRO A 46 -2.330 4.867 1.218 1.00 0.00 C ATOM 644 CG PRO A 46 -1.716 5.692 0.141 1.00 0.00 C ATOM 645 CD PRO A 46 -0.228 5.560 0.315 1.00 0.00 C ATOM 0 HA PRO A 46 -1.306 3.344 2.446 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -3.319 4.512 0.929 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -2.453 5.442 2.136 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -2.026 5.342 -0.844 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -2.027 6.733 0.222 1.00 0.00 H new ATOM 0 HD2 PRO A 46 0.293 5.599 -0.641 1.00 0.00 H new ATOM 0 HD3 PRO A 46 0.177 6.362 0.932 1.00 0.00 H new ATOM 653 N LEU A 47 -2.479 1.558 1.250 1.00 0.00 N ATOM 654 CA LEU A 47 -2.958 0.354 0.580 1.00 0.00 C ATOM 655 C LEU A 47 -4.316 0.596 -0.071 1.00 0.00 C ATOM 656 O LEU A 47 -4.445 0.556 -1.294 1.00 0.00 O ATOM 657 CB LEU A 47 -3.056 -0.803 1.576 1.00 0.00 C ATOM 658 CG LEU A 47 -1.749 -1.533 1.887 1.00 0.00 C ATOM 659 CD1 LEU A 47 -0.901 -0.722 2.855 1.00 0.00 C ATOM 660 CD2 LEU A 47 -2.033 -2.917 2.455 1.00 0.00 C ATOM 0 H LEU A 47 -2.711 1.609 2.242 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.243 0.094 -0.201 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -3.465 -0.418 2.510 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.771 -1.529 1.190 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.191 -1.650 0.958 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.025 -1.258 3.064 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.668 0.246 2.412 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.452 -0.572 3.784 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -1.091 -3.422 2.670 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -2.612 -2.822 3.374 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -2.599 -3.499 1.728 1.00 0.00 H new