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 -157:sc= -1.28 USER MOD Set 1.2: A 14 HIS : no HD1:sc= -0.66 K(o=-1.7,f=-0.56) USER MOD Set 1.3: A 30 CYS SG : rot -52:sc= 0.619 USER MOD Set 1.4: A 33 CYS SG : rot 180:sc= -0.409 USER MOD Set 2.1: A 22 CYS SG : rot -30:sc= -1.11 USER MOD Set 2.2: A 39 HIS : no HD1:sc= -0.0681 X(o=-2.7,f=-3.1) USER MOD Set 2.3: A 42 HIS : no HE2:sc= -1.54 K(o=-2.7,f=-5.2!) USER MOD Single : A 9 SER OG : rot -24:sc= 0.0756 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 15 HIS : no HD1:sc= -0.417 X(o=-0.42,f=-0.0096) 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= -1.79 X(o=-1.8,f=-1.9) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=-0.018) 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 -4.876 -6.261 -3.362 1.00 0.00 N ATOM 82 CA SER A 9 -3.459 -5.935 -3.259 1.00 0.00 C ATOM 83 C SER A 9 -3.215 -4.917 -2.149 1.00 0.00 C ATOM 84 O SER A 9 -3.917 -3.911 -2.048 1.00 0.00 O ATOM 85 CB SER A 9 -2.942 -5.387 -4.591 1.00 0.00 C ATOM 86 OG SER A 9 -3.675 -4.243 -4.991 1.00 0.00 O ATOM 0 HA SER A 9 -2.918 -6.849 -3.015 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.886 -5.132 -4.498 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.017 -6.157 -5.358 1.00 0.00 H new ATOM 0 HG SER A 9 -4.562 -4.261 -4.575 1.00 0.00 H new ATOM 92 N LEU A 10 -2.214 -5.187 -1.318 1.00 0.00 N ATOM 93 CA LEU A 10 -1.876 -4.296 -0.213 1.00 0.00 C ATOM 94 C LEU A 10 -0.385 -4.365 0.105 1.00 0.00 C ATOM 95 O LEU A 10 0.179 -5.448 0.257 1.00 0.00 O ATOM 96 CB LEU A 10 -2.691 -4.659 1.029 1.00 0.00 C ATOM 97 CG LEU A 10 -4.209 -4.541 0.894 1.00 0.00 C ATOM 98 CD1 LEU A 10 -4.903 -5.188 2.083 1.00 0.00 C ATOM 99 CD2 LEU A 10 -4.621 -3.082 0.762 1.00 0.00 C ATOM 0 H LEU A 10 -1.623 -6.015 -1.388 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.118 -3.277 -0.513 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.450 -5.684 1.310 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.369 -4.019 1.850 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.516 -5.067 -0.010 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.983 -5.094 1.969 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.634 -6.243 2.132 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.590 -4.691 3.001 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.705 -3.017 0.667 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.301 -2.532 1.647 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.153 -2.650 -0.123 1.00 0.00 H new ATOM 111 N CYS A 11 0.247 -3.200 0.205 1.00 0.00 N ATOM 112 CA CYS A 11 1.671 -3.127 0.507 1.00 0.00 C ATOM 113 C CYS A 11 1.996 -3.888 1.789 1.00 0.00 C ATOM 114 O CYS A 11 1.315 -3.759 2.807 1.00 0.00 O ATOM 115 CB CYS A 11 2.110 -1.667 0.642 1.00 0.00 C ATOM 116 SG CYS A 11 3.898 -1.404 0.407 1.00 0.00 S ATOM 0 H CYS A 11 -0.205 -2.294 0.081 1.00 0.00 H new ATOM 0 HA CYS A 11 2.216 -3.589 -0.316 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.566 -1.066 -0.087 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.827 -1.303 1.630 1.00 0.00 H new ATOM 0 HG CYS A 11 4.254 -0.296 0.987 1.00 0.00 H new ATOM 121 N PRO A 12 3.061 -4.701 1.740 1.00 0.00 N ATOM 122 CA PRO A 12 3.502 -5.499 2.889 1.00 0.00 C ATOM 123 C PRO A 12 4.087 -4.638 4.003 1.00 0.00 C ATOM 124 O PRO A 12 4.545 -5.153 5.022 1.00 0.00 O ATOM 125 CB PRO A 12 4.579 -6.411 2.296 1.00 0.00 C ATOM 126 CG PRO A 12 5.091 -5.669 1.110 1.00 0.00 C ATOM 127 CD PRO A 12 3.919 -4.904 0.561 1.00 0.00 C ATOM 0 HA PRO A 12 2.675 -6.038 3.352 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.374 -6.605 3.016 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.166 -7.378 2.010 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.900 -4.995 1.391 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.493 -6.355 0.364 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.229 -3.956 0.121 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.404 -5.464 -0.219 1.00 0.00 H new ATOM 135 N GLN A 13 4.068 -3.324 3.800 1.00 0.00 N ATOM 136 CA GLN A 13 4.598 -2.392 4.789 1.00 0.00 C ATOM 137 C GLN A 13 3.567 -1.324 5.138 1.00 0.00 C ATOM 138 O GLN A 13 3.450 -0.914 6.293 1.00 0.00 O ATOM 139 CB GLN A 13 5.875 -1.732 4.266 1.00 0.00 C ATOM 140 CG GLN A 13 7.128 -2.561 4.499 1.00 0.00 C ATOM 141 CD GLN A 13 8.397 -1.736 4.420 1.00 0.00 C ATOM 142 OE1 GLN A 13 8.402 -0.635 3.868 1.00 0.00 O ATOM 143 NE2 GLN A 13 9.482 -2.264 4.973 1.00 0.00 N ATOM 0 H GLN A 13 3.692 -2.882 2.961 1.00 0.00 H new ATOM 0 HA GLN A 13 4.832 -2.955 5.693 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.766 -1.546 3.198 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.996 -0.762 4.748 1.00 0.00 H new ATOM 0 HG2 GLN A 13 7.068 -3.035 5.479 1.00 0.00 H new ATOM 0 HG3 GLN A 13 7.173 -3.361 3.760 1.00 0.00 H new ATOM 0 HE21 GLN A 13 9.433 -3.179 5.420 1.00 0.00 H new ATOM 0 HE22 GLN A 13 10.365 -1.754 4.951 1.00 0.00 H new ATOM 152 N HIS A 14 2.820 -0.878 4.133 1.00 0.00 N ATOM 153 CA HIS A 14 1.798 0.142 4.334 1.00 0.00 C ATOM 154 C HIS A 14 0.400 -0.465 4.249 1.00 0.00 C ATOM 155 O HIS A 14 -0.566 0.103 4.758 1.00 0.00 O ATOM 156 CB HIS A 14 1.946 1.255 3.296 1.00 0.00 C ATOM 157 CG HIS A 14 3.311 1.871 3.270 1.00 0.00 C ATOM 158 ND1 HIS A 14 4.182 1.726 2.211 1.00 0.00 N ATOM 159 CD2 HIS A 14 3.953 2.639 4.180 1.00 0.00 C ATOM 160 CE1 HIS A 14 5.302 2.377 2.472 1.00 0.00 C ATOM 161 NE2 HIS A 14 5.188 2.940 3.661 1.00 0.00 N ATOM 0 H HIS A 14 2.904 -1.207 3.171 1.00 0.00 H new ATOM 0 HA HIS A 14 1.933 0.564 5.330 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.719 0.853 2.309 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.209 2.032 3.501 1.00 0.00 H new ATOM 0 HD2 HIS A 14 3.566 2.956 5.137 1.00 0.00 H new ATOM 0 HE1 HIS A 14 6.163 2.438 1.824 1.00 0.00 H new ATOM 0 HE2 HIS A 14 5.902 3.507 4.119 1.00 0.00 H new ATOM 169 N HIS A 15 0.301 -1.622 3.603 1.00 0.00 N ATOM 170 CA HIS A 15 -0.978 -2.306 3.452 1.00 0.00 C ATOM 171 C HIS A 15 -1.970 -1.440 2.681 1.00 0.00 C ATOM 172 O HIS A 15 -3.175 -1.496 2.923 1.00 0.00 O ATOM 173 CB HIS A 15 -1.554 -2.664 4.822 1.00 0.00 C ATOM 174 CG HIS A 15 -0.755 -3.697 5.556 1.00 0.00 C ATOM 175 ND1 HIS A 15 -1.330 -4.750 6.237 1.00 0.00 N ATOM 176 CD2 HIS A 15 0.582 -3.835 5.712 1.00 0.00 C ATOM 177 CE1 HIS A 15 -0.381 -5.490 6.781 1.00 0.00 C ATOM 178 NE2 HIS A 15 0.789 -4.957 6.478 1.00 0.00 N ATOM 0 H HIS A 15 1.091 -2.106 3.176 1.00 0.00 H new ATOM 0 HA HIS A 15 -0.807 -3.222 2.887 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -1.611 -1.761 5.430 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.574 -3.028 4.695 1.00 0.00 H new ATOM 0 HD2 HIS A 15 1.344 -3.185 5.309 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -0.535 -6.380 7.373 1.00 0.00 H new ATOM 0 HE2 HIS A 15 1.698 -5.319 6.766 1.00 0.00 H new ATOM 186 N GLU A 16 -1.453 -0.640 1.753 1.00 0.00 N ATOM 187 CA GLU A 16 -2.294 0.239 0.949 1.00 0.00 C ATOM 188 C GLU A 16 -2.504 -0.338 -0.448 1.00 0.00 C ATOM 189 O GLU A 16 -1.645 -1.045 -0.975 1.00 0.00 O ATOM 190 CB GLU A 16 -1.666 1.631 0.849 1.00 0.00 C ATOM 191 CG GLU A 16 -2.090 2.571 1.965 1.00 0.00 C ATOM 192 CD GLU A 16 -1.828 1.996 3.343 1.00 0.00 C ATOM 193 OE1 GLU A 16 -2.541 1.050 3.737 1.00 0.00 O ATOM 194 OE2 GLU A 16 -0.910 2.494 4.028 1.00 0.00 O ATOM 0 H GLU A 16 -0.457 -0.583 1.540 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.264 0.320 1.439 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.581 1.532 0.861 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.935 2.074 -0.110 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.556 3.516 1.862 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.152 2.793 1.864 1.00 0.00 H new ATOM 201 N ALA A 17 -3.653 -0.031 -1.042 1.00 0.00 N ATOM 202 CA ALA A 17 -3.976 -0.517 -2.378 1.00 0.00 C ATOM 203 C ALA A 17 -2.803 -0.319 -3.332 1.00 0.00 C ATOM 204 O ALA A 17 -2.351 0.805 -3.552 1.00 0.00 O ATOM 205 CB ALA A 17 -5.216 0.185 -2.909 1.00 0.00 C ATOM 0 H ALA A 17 -4.375 0.552 -0.619 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.179 -1.586 -2.310 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.446 -0.188 -3.907 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.058 -0.012 -2.245 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.034 1.259 -2.955 1.00 0.00 H new ATOM 211 N LEU A 18 -2.314 -1.418 -3.897 1.00 0.00 N ATOM 212 CA LEU A 18 -1.193 -1.365 -4.828 1.00 0.00 C ATOM 213 C LEU A 18 -1.675 -1.069 -6.245 1.00 0.00 C ATOM 214 O LEU A 18 -1.938 -1.983 -7.025 1.00 0.00 O ATOM 215 CB LEU A 18 -0.423 -2.687 -4.806 1.00 0.00 C ATOM 216 CG LEU A 18 0.056 -3.161 -3.433 1.00 0.00 C ATOM 217 CD1 LEU A 18 0.661 -4.553 -3.530 1.00 0.00 C ATOM 218 CD2 LEU A 18 1.063 -2.180 -2.851 1.00 0.00 C ATOM 0 H LEU A 18 -2.676 -2.356 -3.726 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.530 -0.559 -4.513 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.059 -3.462 -5.235 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.445 -2.590 -5.458 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.805 -3.206 -2.766 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.996 -4.874 -2.544 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.089 -5.251 -3.903 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.510 -4.534 -4.213 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.393 -2.534 -1.874 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.922 -2.102 -3.517 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.597 -1.201 -2.744 1.00 0.00 H new ATOM 230 N SER A 19 -1.786 0.215 -6.570 1.00 0.00 N ATOM 231 CA SER A 19 -2.238 0.633 -7.892 1.00 0.00 C ATOM 232 C SER A 19 -1.098 1.273 -8.679 1.00 0.00 C ATOM 233 O SER A 19 -1.312 2.201 -9.460 1.00 0.00 O ATOM 234 CB SER A 19 -3.403 1.616 -7.769 1.00 0.00 C ATOM 235 OG SER A 19 -4.477 1.046 -7.041 1.00 0.00 O ATOM 0 H SER A 19 -1.569 0.984 -5.936 1.00 0.00 H new ATOM 0 HA SER A 19 -2.575 -0.253 -8.430 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.065 2.525 -7.272 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.746 1.905 -8.763 1.00 0.00 H new ATOM 0 HG SER A 19 -5.208 1.695 -6.975 1.00 0.00 H new ATOM 241 N LEU A 20 0.113 0.771 -8.467 1.00 0.00 N ATOM 242 CA LEU A 20 1.289 1.292 -9.155 1.00 0.00 C ATOM 243 C LEU A 20 2.376 0.228 -9.258 1.00 0.00 C ATOM 244 O LEU A 20 2.230 -0.877 -8.736 1.00 0.00 O ATOM 245 CB LEU A 20 1.830 2.521 -8.423 1.00 0.00 C ATOM 246 CG LEU A 20 0.861 3.695 -8.273 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.337 4.645 -7.186 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.706 4.430 -9.597 1.00 0.00 C ATOM 0 H LEU A 20 0.307 0.003 -7.824 1.00 0.00 H new ATOM 0 HA LEU A 20 0.991 1.579 -10.163 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.153 2.213 -7.428 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.716 2.873 -8.951 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.113 3.303 -7.982 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.635 5.474 -7.094 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.396 4.112 -6.237 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.322 5.031 -7.446 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.013 5.262 -9.472 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.676 4.810 -9.918 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.318 3.745 -10.350 1.00 0.00 H new ATOM 260 N PHE A 21 3.469 0.569 -9.933 1.00 0.00 N ATOM 261 CA PHE A 21 4.583 -0.357 -10.104 1.00 0.00 C ATOM 262 C PHE A 21 5.847 0.385 -10.528 1.00 0.00 C ATOM 263 O PHE A 21 5.867 1.067 -11.553 1.00 0.00 O ATOM 264 CB PHE A 21 4.232 -1.424 -11.143 1.00 0.00 C ATOM 265 CG PHE A 21 5.426 -2.180 -11.652 1.00 0.00 C ATOM 266 CD1 PHE A 21 5.917 -3.274 -10.959 1.00 0.00 C ATOM 267 CD2 PHE A 21 6.057 -1.796 -12.825 1.00 0.00 C ATOM 268 CE1 PHE A 21 7.015 -3.972 -11.425 1.00 0.00 C ATOM 269 CE2 PHE A 21 7.155 -2.490 -13.296 1.00 0.00 C ATOM 270 CZ PHE A 21 7.635 -3.579 -12.595 1.00 0.00 C ATOM 0 H PHE A 21 3.607 1.480 -10.371 1.00 0.00 H new ATOM 0 HA PHE A 21 4.771 -0.841 -9.145 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.526 -2.129 -10.704 1.00 0.00 H new ATOM 0 HB3 PHE A 21 3.727 -0.949 -11.984 1.00 0.00 H new ATOM 0 HD1 PHE A 21 5.436 -3.585 -10.043 1.00 0.00 H new ATOM 0 HD2 PHE A 21 5.686 -0.945 -13.377 1.00 0.00 H new ATOM 0 HE1 PHE A 21 7.388 -4.824 -10.875 1.00 0.00 H new ATOM 0 HE2 PHE A 21 7.638 -2.181 -14.212 1.00 0.00 H new ATOM 0 HZ PHE A 21 8.494 -4.122 -12.961 1.00 0.00 H new ATOM 280 N CYS A 22 6.901 0.248 -9.730 1.00 0.00 N ATOM 281 CA CYS A 22 8.170 0.906 -10.020 1.00 0.00 C ATOM 282 C CYS A 22 9.019 0.058 -10.963 1.00 0.00 C ATOM 283 O CYS A 22 9.659 -0.906 -10.541 1.00 0.00 O ATOM 284 CB CYS A 22 8.938 1.171 -8.724 1.00 0.00 C ATOM 285 SG CYS A 22 10.477 2.119 -8.953 1.00 0.00 S ATOM 0 H CYS A 22 6.902 -0.312 -8.878 1.00 0.00 H new ATOM 0 HA CYS A 22 7.955 1.857 -10.508 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.290 1.712 -8.034 1.00 0.00 H new ATOM 0 HB3 CYS A 22 9.178 0.217 -8.255 1.00 0.00 H new ATOM 0 HG CYS A 22 10.972 1.866 -10.128 1.00 0.00 H new ATOM 290 N TYR A 23 9.020 0.424 -12.240 1.00 0.00 N ATOM 291 CA TYR A 23 9.788 -0.304 -13.243 1.00 0.00 C ATOM 292 C TYR A 23 11.275 -0.297 -12.902 1.00 0.00 C ATOM 293 O TYR A 23 11.982 -1.275 -13.141 1.00 0.00 O ATOM 294 CB TYR A 23 9.568 0.308 -14.627 1.00 0.00 C ATOM 295 CG TYR A 23 9.679 -0.691 -15.756 1.00 0.00 C ATOM 296 CD1 TYR A 23 10.885 -1.319 -16.039 1.00 0.00 C ATOM 297 CD2 TYR A 23 8.576 -1.009 -16.540 1.00 0.00 C ATOM 298 CE1 TYR A 23 10.991 -2.232 -17.070 1.00 0.00 C ATOM 299 CE2 TYR A 23 8.672 -1.922 -17.572 1.00 0.00 C ATOM 300 CZ TYR A 23 9.882 -2.530 -17.834 1.00 0.00 C ATOM 301 OH TYR A 23 9.982 -3.441 -18.861 1.00 0.00 O ATOM 0 H TYR A 23 8.498 1.220 -12.605 1.00 0.00 H new ATOM 0 HA TYR A 23 9.441 -1.337 -13.250 1.00 0.00 H new ATOM 0 HB2 TYR A 23 8.581 0.770 -14.658 1.00 0.00 H new ATOM 0 HB3 TYR A 23 10.297 1.103 -14.784 1.00 0.00 H new ATOM 0 HD1 TYR A 23 11.755 -1.089 -15.442 1.00 0.00 H new ATOM 0 HD2 TYR A 23 7.627 -0.534 -16.339 1.00 0.00 H new ATOM 0 HE1 TYR A 23 11.937 -2.710 -17.277 1.00 0.00 H new ATOM 0 HE2 TYR A 23 7.805 -2.158 -18.170 1.00 0.00 H new ATOM 0 HH TYR A 23 9.110 -3.538 -19.299 1.00 0.00 H new ATOM 311 N GLU A 24 11.741 0.814 -12.340 1.00 0.00 N ATOM 312 CA GLU A 24 13.144 0.950 -11.966 1.00 0.00 C ATOM 313 C GLU A 24 13.566 -0.174 -11.023 1.00 0.00 C ATOM 314 O GLU A 24 14.605 -0.804 -11.218 1.00 0.00 O ATOM 315 CB GLU A 24 13.389 2.306 -11.302 1.00 0.00 C ATOM 316 CG GLU A 24 14.828 2.784 -11.406 1.00 0.00 C ATOM 317 CD GLU A 24 15.160 3.342 -12.776 1.00 0.00 C ATOM 318 OE1 GLU A 24 15.428 2.539 -13.694 1.00 0.00 O ATOM 319 OE2 GLU A 24 15.153 4.581 -12.930 1.00 0.00 O ATOM 0 H GLU A 24 11.168 1.632 -12.134 1.00 0.00 H new ATOM 0 HA GLU A 24 13.744 0.885 -12.874 1.00 0.00 H new ATOM 0 HB2 GLU A 24 12.735 3.048 -11.759 1.00 0.00 H new ATOM 0 HB3 GLU A 24 13.112 2.241 -10.250 1.00 0.00 H new ATOM 0 HG2 GLU A 24 15.008 3.551 -10.652 1.00 0.00 H new ATOM 0 HG3 GLU A 24 15.499 1.955 -11.183 1.00 0.00 H new ATOM 326 N ASP A 25 12.753 -0.417 -10.001 1.00 0.00 N ATOM 327 CA ASP A 25 13.040 -1.464 -9.028 1.00 0.00 C ATOM 328 C ASP A 25 12.315 -2.756 -9.389 1.00 0.00 C ATOM 329 O ASP A 25 12.260 -3.692 -8.591 1.00 0.00 O ATOM 330 CB ASP A 25 12.634 -1.011 -7.625 1.00 0.00 C ATOM 331 CG ASP A 25 13.599 0.001 -7.041 1.00 0.00 C ATOM 332 OD1 ASP A 25 14.742 -0.386 -6.719 1.00 0.00 O ATOM 333 OD2 ASP A 25 13.212 1.181 -6.904 1.00 0.00 O ATOM 0 H ASP A 25 11.890 0.097 -9.825 1.00 0.00 H new ATOM 0 HA ASP A 25 14.113 -1.655 -9.043 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.635 -0.577 -7.662 1.00 0.00 H new ATOM 0 HB3 ASP A 25 12.580 -1.879 -6.968 1.00 0.00 H new ATOM 338 N GLN A 26 11.759 -2.800 -10.596 1.00 0.00 N ATOM 339 CA GLN A 26 11.035 -3.977 -11.061 1.00 0.00 C ATOM 340 C GLN A 26 10.177 -4.564 -9.946 1.00 0.00 C ATOM 341 O GLN A 26 10.109 -5.781 -9.778 1.00 0.00 O ATOM 342 CB GLN A 26 12.014 -5.032 -11.578 1.00 0.00 C ATOM 343 CG GLN A 26 11.335 -6.220 -12.239 1.00 0.00 C ATOM 344 CD GLN A 26 10.128 -5.818 -13.064 1.00 0.00 C ATOM 345 OE1 GLN A 26 9.020 -6.309 -12.845 1.00 0.00 O ATOM 346 NE2 GLN A 26 10.337 -4.919 -14.019 1.00 0.00 N ATOM 0 H GLN A 26 11.796 -2.034 -11.269 1.00 0.00 H new ATOM 0 HA GLN A 26 10.379 -3.671 -11.876 1.00 0.00 H new ATOM 0 HB2 GLN A 26 12.692 -4.567 -12.294 1.00 0.00 H new ATOM 0 HB3 GLN A 26 12.623 -5.388 -10.747 1.00 0.00 H new ATOM 0 HG2 GLN A 26 12.053 -6.734 -12.879 1.00 0.00 H new ATOM 0 HG3 GLN A 26 11.026 -6.930 -11.472 1.00 0.00 H new ATOM 0 HE21 GLN A 26 11.272 -4.538 -14.165 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.563 -4.609 -14.606 1.00 0.00 H new ATOM 355 N GLU A 27 9.523 -3.691 -9.186 1.00 0.00 N ATOM 356 CA GLU A 27 8.671 -4.125 -8.085 1.00 0.00 C ATOM 357 C GLU A 27 7.400 -3.283 -8.017 1.00 0.00 C ATOM 358 O GLU A 27 7.301 -2.236 -8.658 1.00 0.00 O ATOM 359 CB GLU A 27 9.427 -4.035 -6.758 1.00 0.00 C ATOM 360 CG GLU A 27 10.396 -5.183 -6.531 1.00 0.00 C ATOM 361 CD GLU A 27 9.708 -6.432 -6.014 1.00 0.00 C ATOM 362 OE1 GLU A 27 9.246 -7.241 -6.846 1.00 0.00 O ATOM 363 OE2 GLU A 27 9.632 -6.601 -4.779 1.00 0.00 O ATOM 0 H GLU A 27 9.567 -2.680 -9.312 1.00 0.00 H new ATOM 0 HA GLU A 27 8.390 -5.163 -8.264 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.977 -3.095 -6.726 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.707 -4.011 -5.940 1.00 0.00 H new ATOM 0 HG2 GLU A 27 10.906 -5.414 -7.466 1.00 0.00 H new ATOM 0 HG3 GLU A 27 11.161 -4.873 -5.819 1.00 0.00 H new ATOM 370 N ALA A 28 6.430 -3.747 -7.236 1.00 0.00 N ATOM 371 CA ALA A 28 5.166 -3.037 -7.083 1.00 0.00 C ATOM 372 C ALA A 28 5.197 -2.119 -5.866 1.00 0.00 C ATOM 373 O ALA A 28 5.794 -2.449 -4.841 1.00 0.00 O ATOM 374 CB ALA A 28 4.016 -4.026 -6.971 1.00 0.00 C ATOM 0 H ALA A 28 6.495 -4.612 -6.699 1.00 0.00 H new ATOM 0 HA ALA A 28 5.014 -2.419 -7.968 1.00 0.00 H new ATOM 0 HB1 ALA A 28 3.078 -3.482 -6.857 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.973 -4.638 -7.872 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.171 -4.667 -6.103 1.00 0.00 H new ATOM 380 N VAL A 29 4.551 -0.963 -5.986 1.00 0.00 N ATOM 381 CA VAL A 29 4.504 0.003 -4.895 1.00 0.00 C ATOM 382 C VAL A 29 3.081 0.495 -4.657 1.00 0.00 C ATOM 383 O VAL A 29 2.191 0.276 -5.480 1.00 0.00 O ATOM 384 CB VAL A 29 5.413 1.214 -5.179 1.00 0.00 C ATOM 385 CG1 VAL A 29 6.877 0.804 -5.139 1.00 0.00 C ATOM 386 CG2 VAL A 29 5.062 1.840 -6.521 1.00 0.00 C ATOM 0 H VAL A 29 4.053 -0.673 -6.828 1.00 0.00 H new ATOM 0 HA VAL A 29 4.862 -0.510 -4.002 1.00 0.00 H new ATOM 0 HB VAL A 29 5.249 1.960 -4.402 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.504 1.672 -5.342 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.117 0.406 -4.153 1.00 0.00 H new ATOM 0 HG13 VAL A 29 7.061 0.039 -5.894 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.714 2.694 -6.706 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.197 1.103 -7.313 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.024 2.172 -6.507 1.00 0.00 H new ATOM 396 N CYS A 30 2.872 1.160 -3.526 1.00 0.00 N ATOM 397 CA CYS A 30 1.556 1.683 -3.178 1.00 0.00 C ATOM 398 C CYS A 30 1.555 3.209 -3.199 1.00 0.00 C ATOM 399 O CYS A 30 2.547 3.837 -3.572 1.00 0.00 O ATOM 400 CB CYS A 30 1.134 1.181 -1.796 1.00 0.00 C ATOM 401 SG CYS A 30 2.081 1.907 -0.420 1.00 0.00 S ATOM 0 H CYS A 30 3.597 1.350 -2.834 1.00 0.00 H new ATOM 0 HA CYS A 30 0.842 1.326 -3.920 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.076 1.399 -1.650 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.243 0.097 -1.766 1.00 0.00 H new ATOM 0 HG CYS A 30 3.353 1.775 -0.651 1.00 0.00 H new ATOM 406 N LEU A 31 0.435 3.800 -2.797 1.00 0.00 N ATOM 407 CA LEU A 31 0.304 5.252 -2.768 1.00 0.00 C ATOM 408 C LEU A 31 1.418 5.884 -1.940 1.00 0.00 C ATOM 409 O LEU A 31 2.242 6.636 -2.461 1.00 0.00 O ATOM 410 CB LEU A 31 -1.059 5.650 -2.199 1.00 0.00 C ATOM 411 CG LEU A 31 -1.134 7.027 -1.538 1.00 0.00 C ATOM 412 CD1 LEU A 31 -1.155 8.124 -2.591 1.00 0.00 C ATOM 413 CD2 LEU A 31 -2.361 7.122 -0.642 1.00 0.00 C ATOM 0 H LEU A 31 -0.395 3.296 -2.487 1.00 0.00 H new ATOM 0 HA LEU A 31 0.385 5.619 -3.791 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.791 5.616 -3.006 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.357 4.900 -1.466 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.246 7.161 -0.920 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.209 9.097 -2.102 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.247 8.069 -3.192 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.025 7.993 -3.235 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.398 8.108 -0.180 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.260 6.966 -1.238 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.304 6.359 0.135 1.00 0.00 H new ATOM 425 N ILE A 32 1.437 5.572 -0.649 1.00 0.00 N ATOM 426 CA ILE A 32 2.452 6.106 0.251 1.00 0.00 C ATOM 427 C ILE A 32 3.846 5.974 -0.353 1.00 0.00 C ATOM 428 O ILE A 32 4.560 6.964 -0.519 1.00 0.00 O ATOM 429 CB ILE A 32 2.426 5.394 1.616 1.00 0.00 C ATOM 430 CG1 ILE A 32 1.085 5.630 2.313 1.00 0.00 C ATOM 431 CG2 ILE A 32 3.575 5.879 2.488 1.00 0.00 C ATOM 432 CD1 ILE A 32 0.664 4.490 3.215 1.00 0.00 C ATOM 0 H ILE A 32 0.761 4.952 -0.202 1.00 0.00 H new ATOM 0 HA ILE A 32 2.220 7.161 0.397 1.00 0.00 H new ATOM 0 HB ILE A 32 2.546 4.323 1.453 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.147 6.545 2.902 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.315 5.789 1.558 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.543 5.367 3.450 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.523 5.665 1.994 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.483 6.954 2.646 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.295 4.726 3.676 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.569 3.577 2.627 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.414 4.345 3.992 1.00 0.00 H new ATOM 444 N CYS A 33 4.229 4.744 -0.680 1.00 0.00 N ATOM 445 CA CYS A 33 5.537 4.480 -1.267 1.00 0.00 C ATOM 446 C CYS A 33 5.883 5.530 -2.319 1.00 0.00 C ATOM 447 O CYS A 33 7.001 6.045 -2.353 1.00 0.00 O ATOM 448 CB CYS A 33 5.566 3.085 -1.894 1.00 0.00 C ATOM 449 SG CYS A 33 5.833 1.737 -0.699 1.00 0.00 S ATOM 0 H CYS A 33 3.651 3.914 -0.548 1.00 0.00 H new ATOM 0 HA CYS A 33 6.281 4.529 -0.472 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.624 2.913 -2.415 1.00 0.00 H new ATOM 0 HB3 CYS A 33 6.356 3.052 -2.645 1.00 0.00 H new ATOM 0 HG CYS A 33 5.839 0.597 -1.325 1.00 0.00 H new ATOM 454 N ALA A 34 4.916 5.843 -3.175 1.00 0.00 N ATOM 455 CA ALA A 34 5.117 6.833 -4.226 1.00 0.00 C ATOM 456 C ALA A 34 5.377 8.215 -3.636 1.00 0.00 C ATOM 457 O ALA A 34 6.498 8.722 -3.689 1.00 0.00 O ATOM 458 CB ALA A 34 3.911 6.871 -5.153 1.00 0.00 C ATOM 0 H ALA A 34 3.986 5.425 -3.161 1.00 0.00 H new ATOM 0 HA ALA A 34 5.995 6.542 -4.802 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.075 7.615 -5.933 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.772 5.891 -5.609 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.021 7.135 -4.582 1.00 0.00 H new ATOM 464 N ILE A 35 4.335 8.819 -3.076 1.00 0.00 N ATOM 465 CA ILE A 35 4.452 10.143 -2.476 1.00 0.00 C ATOM 466 C ILE A 35 5.682 10.233 -1.580 1.00 0.00 C ATOM 467 O ILE A 35 6.246 11.310 -1.390 1.00 0.00 O ATOM 468 CB ILE A 35 3.201 10.499 -1.651 1.00 0.00 C ATOM 469 CG1 ILE A 35 2.910 9.401 -0.626 1.00 0.00 C ATOM 470 CG2 ILE A 35 2.004 10.707 -2.566 1.00 0.00 C ATOM 471 CD1 ILE A 35 1.991 9.844 0.491 1.00 0.00 C ATOM 0 H ILE A 35 3.400 8.413 -3.025 1.00 0.00 H new ATOM 0 HA ILE A 35 4.551 10.854 -3.296 1.00 0.00 H new ATOM 0 HB ILE A 35 3.390 11.429 -1.116 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.463 8.548 -1.137 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.851 9.058 -0.196 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.128 10.958 -1.968 1.00 0.00 H new ATOM 0 HG22 ILE A 35 2.214 11.520 -3.261 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.811 9.792 -3.126 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.829 9.015 1.180 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.445 10.677 1.027 1.00 0.00 H new ATOM 0 HD13 ILE A 35 1.035 10.160 0.072 1.00 0.00 H new ATOM 483 N SER A 36 6.093 9.094 -1.032 1.00 0.00 N ATOM 484 CA SER A 36 7.256 9.045 -0.153 1.00 0.00 C ATOM 485 C SER A 36 8.543 9.258 -0.943 1.00 0.00 C ATOM 486 O SER A 36 8.618 8.937 -2.130 1.00 0.00 O ATOM 487 CB SER A 36 7.311 7.703 0.580 1.00 0.00 C ATOM 488 OG SER A 36 6.601 7.762 1.805 1.00 0.00 O ATOM 0 H SER A 36 5.638 8.193 -1.181 1.00 0.00 H new ATOM 0 HA SER A 36 7.162 9.848 0.579 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.888 6.922 -0.052 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.349 7.431 0.770 1.00 0.00 H new ATOM 0 HG SER A 36 6.650 6.892 2.253 1.00 0.00 H new ATOM 494 N HIS A 37 9.556 9.803 -0.277 1.00 0.00 N ATOM 495 CA HIS A 37 10.842 10.060 -0.915 1.00 0.00 C ATOM 496 C HIS A 37 11.641 8.768 -1.068 1.00 0.00 C ATOM 497 O HIS A 37 12.827 8.716 -0.741 1.00 0.00 O ATOM 498 CB HIS A 37 11.645 11.076 -0.103 1.00 0.00 C ATOM 499 CG HIS A 37 11.110 12.472 -0.194 1.00 0.00 C ATOM 500 ND1 HIS A 37 10.633 13.168 0.897 1.00 0.00 N ATOM 501 CD2 HIS A 37 10.980 13.303 -1.254 1.00 0.00 C ATOM 502 CE1 HIS A 37 10.230 14.365 0.511 1.00 0.00 C ATOM 503 NE2 HIS A 37 10.431 14.473 -0.790 1.00 0.00 N ATOM 0 H HIS A 37 9.511 10.075 0.705 1.00 0.00 H new ATOM 0 HA HIS A 37 10.651 10.469 -1.907 1.00 0.00 H new ATOM 0 HB2 HIS A 37 11.655 10.767 0.942 1.00 0.00 H new ATOM 0 HB3 HIS A 37 12.679 11.069 -0.448 1.00 0.00 H new ATOM 0 HD2 HIS A 37 11.257 13.086 -2.275 1.00 0.00 H new ATOM 0 HE1 HIS A 37 9.808 15.126 1.150 1.00 0.00 H new ATOM 0 HE2 HIS A 37 10.214 15.292 -1.358 1.00 0.00 H new ATOM 511 N THR A 38 10.982 7.726 -1.566 1.00 0.00 N ATOM 512 CA THR A 38 11.629 6.435 -1.760 1.00 0.00 C ATOM 513 C THR A 38 11.580 6.010 -3.223 1.00 0.00 C ATOM 514 O THR A 38 12.574 5.541 -3.777 1.00 0.00 O ATOM 515 CB THR A 38 10.971 5.342 -0.897 1.00 0.00 C ATOM 516 OG1 THR A 38 10.917 5.764 0.470 1.00 0.00 O ATOM 517 CG2 THR A 38 11.742 4.035 -0.999 1.00 0.00 C ATOM 0 H THR A 38 10.000 7.752 -1.842 1.00 0.00 H new ATOM 0 HA THR A 38 12.668 6.553 -1.454 1.00 0.00 H new ATOM 0 HB THR A 38 9.959 5.178 -1.267 1.00 0.00 H new ATOM 0 HG1 THR A 38 10.496 5.064 1.012 1.00 0.00 H new ATOM 0 HG21 THR A 38 11.259 3.278 -0.381 1.00 0.00 H new ATOM 0 HG22 THR A 38 11.757 3.701 -2.037 1.00 0.00 H new ATOM 0 HG23 THR A 38 12.764 4.188 -0.652 1.00 0.00 H new ATOM 525 N HIS A 39 10.416 6.177 -3.844 1.00 0.00 N ATOM 526 CA HIS A 39 10.239 5.811 -5.245 1.00 0.00 C ATOM 527 C HIS A 39 9.719 6.995 -6.054 1.00 0.00 C ATOM 528 O HIS A 39 8.960 6.822 -7.008 1.00 0.00 O ATOM 529 CB HIS A 39 9.273 4.631 -5.367 1.00 0.00 C ATOM 530 CG HIS A 39 9.822 3.349 -4.824 1.00 0.00 C ATOM 531 ND1 HIS A 39 10.789 2.609 -5.472 1.00 0.00 N ATOM 532 CD2 HIS A 39 9.537 2.675 -3.685 1.00 0.00 C ATOM 533 CE1 HIS A 39 11.072 1.535 -4.757 1.00 0.00 C ATOM 534 NE2 HIS A 39 10.327 1.552 -3.667 1.00 0.00 N ATOM 0 H HIS A 39 9.583 6.563 -3.400 1.00 0.00 H new ATOM 0 HA HIS A 39 11.210 5.519 -5.645 1.00 0.00 H new ATOM 0 HB2 HIS A 39 8.349 4.873 -4.841 1.00 0.00 H new ATOM 0 HB3 HIS A 39 9.015 4.490 -6.417 1.00 0.00 H new ATOM 0 HD2 HIS A 39 8.821 2.966 -2.931 1.00 0.00 H new ATOM 0 HE1 HIS A 39 11.791 0.773 -5.019 1.00 0.00 H new ATOM 0 HE2 HIS A 39 10.337 0.846 -2.931 1.00 0.00 H new ATOM 542 N ARG A 40 10.131 8.197 -5.666 1.00 0.00 N ATOM 543 CA ARG A 40 9.706 9.410 -6.354 1.00 0.00 C ATOM 544 C ARG A 40 10.559 9.659 -7.595 1.00 0.00 C ATOM 545 O ARG A 40 10.035 9.903 -8.681 1.00 0.00 O ATOM 546 CB ARG A 40 9.792 10.613 -5.413 1.00 0.00 C ATOM 547 CG ARG A 40 8.489 10.919 -4.694 1.00 0.00 C ATOM 548 CD ARG A 40 8.495 12.319 -4.100 1.00 0.00 C ATOM 549 NE ARG A 40 8.455 13.351 -5.132 1.00 0.00 N ATOM 550 CZ ARG A 40 7.331 13.792 -5.688 1.00 0.00 C ATOM 551 NH1 ARG A 40 6.162 13.292 -5.312 1.00 0.00 N ATOM 552 NH2 ARG A 40 7.376 14.734 -6.621 1.00 0.00 N ATOM 0 H ARG A 40 10.759 8.357 -4.878 1.00 0.00 H new ATOM 0 HA ARG A 40 8.671 9.276 -6.667 1.00 0.00 H new ATOM 0 HB2 ARG A 40 10.571 10.429 -4.673 1.00 0.00 H new ATOM 0 HB3 ARG A 40 10.096 11.490 -5.985 1.00 0.00 H new ATOM 0 HG2 ARG A 40 7.656 10.822 -5.391 1.00 0.00 H new ATOM 0 HG3 ARG A 40 8.329 10.187 -3.902 1.00 0.00 H new ATOM 0 HD2 ARG A 40 7.637 12.435 -3.437 1.00 0.00 H new ATOM 0 HD3 ARG A 40 9.389 12.450 -3.490 1.00 0.00 H new ATOM 0 HE ARG A 40 9.338 13.756 -5.443 1.00 0.00 H new ATOM 0 HH11 ARG A 40 6.124 12.568 -4.595 1.00 0.00 H new ATOM 0 HH12 ARG A 40 5.301 13.632 -5.740 1.00 0.00 H new ATOM 0 HH21 ARG A 40 8.274 15.121 -6.912 1.00 0.00 H new ATOM 0 HH22 ARG A 40 6.513 15.072 -7.047 1.00 0.00 H new ATOM 566 N ALA A 41 11.875 9.596 -7.424 1.00 0.00 N ATOM 567 CA ALA A 41 12.800 9.813 -8.530 1.00 0.00 C ATOM 568 C ALA A 41 13.023 8.527 -9.319 1.00 0.00 C ATOM 569 O ALA A 41 14.103 8.302 -9.867 1.00 0.00 O ATOM 570 CB ALA A 41 14.125 10.352 -8.011 1.00 0.00 C ATOM 0 H ALA A 41 12.325 9.397 -6.531 1.00 0.00 H new ATOM 0 HA ALA A 41 12.359 10.549 -9.202 1.00 0.00 H new ATOM 0 HB1 ALA A 41 14.806 10.509 -8.847 1.00 0.00 H new ATOM 0 HB2 ALA A 41 13.957 11.298 -7.497 1.00 0.00 H new ATOM 0 HB3 ALA A 41 14.563 9.635 -7.317 1.00 0.00 H new ATOM 576 N HIS A 42 11.995 7.686 -9.374 1.00 0.00 N ATOM 577 CA HIS A 42 12.079 6.422 -10.097 1.00 0.00 C ATOM 578 C HIS A 42 11.016 6.348 -11.188 1.00 0.00 C ATOM 579 O HIS A 42 10.100 7.170 -11.234 1.00 0.00 O ATOM 580 CB HIS A 42 11.919 5.246 -9.132 1.00 0.00 C ATOM 581 CG HIS A 42 13.207 4.800 -8.512 1.00 0.00 C ATOM 582 ND1 HIS A 42 13.336 3.621 -7.810 1.00 0.00 N ATOM 583 CD2 HIS A 42 14.429 5.383 -8.492 1.00 0.00 C ATOM 584 CE1 HIS A 42 14.580 3.498 -7.384 1.00 0.00 C ATOM 585 NE2 HIS A 42 15.264 4.554 -7.785 1.00 0.00 N ATOM 0 H HIS A 42 11.094 7.857 -8.927 1.00 0.00 H new ATOM 0 HA HIS A 42 13.061 6.366 -10.567 1.00 0.00 H new ATOM 0 HB2 HIS A 42 11.223 5.527 -8.342 1.00 0.00 H new ATOM 0 HB3 HIS A 42 11.473 4.407 -9.666 1.00 0.00 H new ATOM 0 HD1 HIS A 42 12.587 2.948 -7.645 1.00 0.00 H new ATOM 0 HD2 HIS A 42 14.697 6.325 -8.948 1.00 0.00 H new ATOM 0 HE1 HIS A 42 14.971 2.674 -6.806 1.00 0.00 H new ATOM 593 N THR A 43 11.143 5.359 -12.067 1.00 0.00 N ATOM 594 CA THR A 43 10.195 5.179 -13.159 1.00 0.00 C ATOM 595 C THR A 43 8.964 4.408 -12.696 1.00 0.00 C ATOM 596 O THR A 43 8.887 3.189 -12.853 1.00 0.00 O ATOM 597 CB THR A 43 10.838 4.435 -14.344 1.00 0.00 C ATOM 598 OG1 THR A 43 11.950 5.183 -14.847 1.00 0.00 O ATOM 599 CG2 THR A 43 9.825 4.214 -15.458 1.00 0.00 C ATOM 0 H THR A 43 11.894 4.670 -12.044 1.00 0.00 H new ATOM 0 HA THR A 43 9.895 6.175 -13.485 1.00 0.00 H new ATOM 0 HB THR A 43 11.184 3.464 -13.990 1.00 0.00 H new ATOM 0 HG1 THR A 43 12.354 4.702 -15.599 1.00 0.00 H new ATOM 0 HG21 THR A 43 10.302 3.687 -16.284 1.00 0.00 H new ATOM 0 HG22 THR A 43 8.993 3.620 -15.080 1.00 0.00 H new ATOM 0 HG23 THR A 43 9.454 5.177 -15.808 1.00 0.00 H new ATOM 607 N VAL A 44 8.001 5.125 -12.126 1.00 0.00 N ATOM 608 CA VAL A 44 6.772 4.508 -11.643 1.00 0.00 C ATOM 609 C VAL A 44 5.692 4.518 -12.719 1.00 0.00 C ATOM 610 O VAL A 44 5.510 5.511 -13.422 1.00 0.00 O ATOM 611 CB VAL A 44 6.239 5.226 -10.389 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.927 4.604 -9.934 1.00 0.00 C ATOM 613 CG2 VAL A 44 7.272 5.187 -9.273 1.00 0.00 C ATOM 0 H VAL A 44 8.049 6.134 -11.987 1.00 0.00 H new ATOM 0 HA VAL A 44 7.015 3.477 -11.386 1.00 0.00 H new ATOM 0 HB VAL A 44 6.050 6.269 -10.642 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.566 5.124 -9.047 1.00 0.00 H new ATOM 0 HG12 VAL A 44 4.188 4.689 -10.731 1.00 0.00 H new ATOM 0 HG13 VAL A 44 5.086 3.552 -9.698 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.878 5.699 -8.395 1.00 0.00 H new ATOM 0 HG22 VAL A 44 7.495 4.151 -9.019 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.184 5.684 -9.604 1.00 0.00 H new ATOM 623 N VAL A 45 4.977 3.404 -12.842 1.00 0.00 N ATOM 624 CA VAL A 45 3.913 3.284 -13.831 1.00 0.00 C ATOM 625 C VAL A 45 2.684 2.604 -13.237 1.00 0.00 C ATOM 626 O VAL A 45 2.784 1.694 -12.415 1.00 0.00 O ATOM 627 CB VAL A 45 4.380 2.488 -15.064 1.00 0.00 C ATOM 628 CG1 VAL A 45 5.604 3.141 -15.688 1.00 0.00 C ATOM 629 CG2 VAL A 45 4.670 1.043 -14.687 1.00 0.00 C ATOM 0 H VAL A 45 5.116 2.572 -12.269 1.00 0.00 H new ATOM 0 HA VAL A 45 3.652 4.297 -14.139 1.00 0.00 H new ATOM 0 HB VAL A 45 3.579 2.492 -15.803 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.920 2.565 -16.558 1.00 0.00 H new ATOM 0 HG12 VAL A 45 5.357 4.157 -15.996 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.413 3.169 -14.958 1.00 0.00 H new ATOM 0 HG21 VAL A 45 4.999 0.495 -15.570 1.00 0.00 H new ATOM 0 HG22 VAL A 45 5.454 1.015 -13.930 1.00 0.00 H new ATOM 0 HG23 VAL A 45 3.766 0.582 -14.290 1.00 0.00 H new ATOM 639 N PRO A 46 1.495 3.055 -13.663 1.00 0.00 N ATOM 640 CA PRO A 46 0.223 2.503 -13.187 1.00 0.00 C ATOM 641 C PRO A 46 -0.022 1.087 -13.696 1.00 0.00 C ATOM 642 O PRO A 46 0.121 0.811 -14.888 1.00 0.00 O ATOM 643 CB PRO A 46 -0.819 3.465 -13.764 1.00 0.00 C ATOM 644 CG PRO A 46 -0.166 4.054 -14.966 1.00 0.00 C ATOM 645 CD PRO A 46 1.300 4.137 -14.643 1.00 0.00 C ATOM 0 HA PRO A 46 0.195 2.423 -12.100 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -1.737 2.941 -14.029 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -1.089 4.236 -13.042 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -0.337 3.434 -15.846 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -0.573 5.041 -15.187 1.00 0.00 H new ATOM 0 HD2 PRO A 46 1.916 3.991 -15.530 1.00 0.00 H new ATOM 0 HD3 PRO A 46 1.565 5.109 -14.227 1.00 0.00 H new ATOM 653 N LEU A 47 -0.391 0.192 -12.787 1.00 0.00 N ATOM 654 CA LEU A 47 -0.656 -1.198 -13.144 1.00 0.00 C ATOM 655 C LEU A 47 -2.066 -1.356 -13.704 1.00 0.00 C ATOM 656 O LEU A 47 -2.791 -2.280 -13.335 1.00 0.00 O ATOM 657 CB LEU A 47 -0.475 -2.102 -11.924 1.00 0.00 C ATOM 658 CG LEU A 47 0.959 -2.534 -11.615 1.00 0.00 C ATOM 659 CD1 LEU A 47 1.038 -3.179 -10.240 1.00 0.00 C ATOM 660 CD2 LEU A 47 1.470 -3.489 -12.684 1.00 0.00 C ATOM 0 H LEU A 47 -0.514 0.403 -11.797 1.00 0.00 H new ATOM 0 HA LEU A 47 0.057 -1.492 -13.915 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -0.873 -1.585 -11.051 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.080 -2.997 -12.067 1.00 0.00 H new ATOM 0 HG LEU A 47 1.593 -1.647 -11.615 1.00 0.00 H new ATOM 0 HD11 LEU A 47 2.066 -3.480 -10.038 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.714 -2.464 -9.484 1.00 0.00 H new ATOM 0 HD13 LEU A 47 0.391 -4.056 -10.212 1.00 0.00 H new ATOM 0 HD21 LEU A 47 2.492 -3.786 -12.448 1.00 0.00 H new ATOM 0 HD22 LEU A 47 0.833 -4.373 -12.716 1.00 0.00 H new ATOM 0 HD23 LEU A 47 1.451 -2.993 -13.654 1.00 0.00 H new