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 -180:sc= -0.509 USER MOD Set 1.2: A 37 HIS : no HE2:sc= -4.48! C(o=-5.4!,f=-5.8!) USER MOD Set 1.3: A 42 HIS : no HD1:sc= -0.431 X(o=-5.4,f=-5.5) USER MOD Set 2.1: A 11 CYS SG : rot -159:sc= -0.57 USER MOD Set 2.2: A 14 HIS : no HD1:sc= -1.35 K(o=-4.3,f=-6.4!) USER MOD Set 2.3: A 30 CYS SG : rot -106:sc= -1.38 USER MOD Set 2.4: A 33 CYS SG : rot 73:sc= -0.979 USER MOD Single : A 9 SER OG : rot -160:sc= -0.74 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.0316 X(o=-0.032,f=-0.0062) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0.137 X(o=0.14,f=-0.29) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -68:sc= 0.797 USER MOD Single : A 39 HIS : no HD1:sc=-0.00389 X(o=-0.0039,f=-0.069) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N SER A 9 -5.861 -5.792 9.266 1.00 0.00 N ATOM 82 CA SER A 9 -4.533 -6.033 9.818 1.00 0.00 C ATOM 83 C SER A 9 -4.115 -4.895 10.744 1.00 0.00 C ATOM 84 O SER A 9 -4.164 -3.723 10.368 1.00 0.00 O ATOM 85 CB SER A 9 -3.510 -6.190 8.691 1.00 0.00 C ATOM 86 OG SER A 9 -2.367 -6.900 9.136 1.00 0.00 O ATOM 0 HA SER A 9 -4.569 -6.955 10.398 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.966 -6.717 7.853 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.212 -5.207 8.326 1.00 0.00 H new ATOM 0 HG SER A 9 -1.615 -6.721 8.533 1.00 0.00 H new ATOM 92 N LEU A 10 -3.705 -5.248 11.957 1.00 0.00 N ATOM 93 CA LEU A 10 -3.278 -4.257 12.939 1.00 0.00 C ATOM 94 C LEU A 10 -1.867 -4.556 13.436 1.00 0.00 C ATOM 95 O LEU A 10 -1.474 -5.716 13.562 1.00 0.00 O ATOM 96 CB LEU A 10 -4.251 -4.227 14.119 1.00 0.00 C ATOM 97 CG LEU A 10 -5.733 -4.109 13.764 1.00 0.00 C ATOM 98 CD1 LEU A 10 -6.600 -4.482 14.956 1.00 0.00 C ATOM 99 CD2 LEU A 10 -6.057 -2.700 13.287 1.00 0.00 C ATOM 0 H LEU A 10 -3.659 -6.213 12.284 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.274 -3.280 12.455 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.109 -5.136 14.704 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.984 -3.389 14.763 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.948 -4.805 12.953 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.652 -4.392 14.684 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.389 -5.510 15.252 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.382 -3.812 15.788 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.116 -2.635 13.039 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.825 -1.986 14.077 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.462 -2.469 12.403 1.00 0.00 H new ATOM 111 N CYS A 11 -1.109 -3.502 13.719 1.00 0.00 N ATOM 112 CA CYS A 11 0.258 -3.650 14.204 1.00 0.00 C ATOM 113 C CYS A 11 0.295 -4.497 15.473 1.00 0.00 C ATOM 114 O CYS A 11 -0.502 -4.317 16.394 1.00 0.00 O ATOM 115 CB CYS A 11 0.876 -2.277 14.476 1.00 0.00 C ATOM 116 SG CYS A 11 2.681 -2.214 14.235 1.00 0.00 S ATOM 0 H CYS A 11 -1.419 -2.535 13.621 1.00 0.00 H new ATOM 0 HA CYS A 11 0.839 -4.156 13.433 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.407 -1.543 13.821 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.646 -1.983 15.500 1.00 0.00 H new ATOM 0 HG CYS A 11 3.171 -1.204 14.890 1.00 0.00 H new ATOM 121 N PRO A 12 1.244 -5.444 15.524 1.00 0.00 N ATOM 122 CA PRO A 12 1.410 -6.337 16.674 1.00 0.00 C ATOM 123 C PRO A 12 1.935 -5.607 17.905 1.00 0.00 C ATOM 124 O PRO A 12 2.128 -6.210 18.960 1.00 0.00 O ATOM 125 CB PRO A 12 2.436 -7.362 16.183 1.00 0.00 C ATOM 126 CG PRO A 12 3.203 -6.651 15.122 1.00 0.00 C ATOM 127 CD PRO A 12 2.229 -5.714 14.463 1.00 0.00 C ATOM 0 HA PRO A 12 0.463 -6.777 16.987 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.089 -7.688 16.993 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.948 -8.253 15.789 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.043 -6.103 15.549 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.616 -7.356 14.400 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.717 -4.800 14.125 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.763 -6.168 13.588 1.00 0.00 H new ATOM 135 N GLN A 13 2.164 -4.305 17.762 1.00 0.00 N ATOM 136 CA GLN A 13 2.667 -3.493 18.864 1.00 0.00 C ATOM 137 C GLN A 13 1.785 -2.269 19.085 1.00 0.00 C ATOM 138 O GLN A 13 1.395 -1.968 20.214 1.00 0.00 O ATOM 139 CB GLN A 13 4.107 -3.055 18.586 1.00 0.00 C ATOM 140 CG GLN A 13 4.853 -2.597 19.829 1.00 0.00 C ATOM 141 CD GLN A 13 5.589 -3.730 20.518 1.00 0.00 C ATOM 142 OE1 GLN A 13 5.157 -4.222 21.561 1.00 0.00 O ATOM 143 NE2 GLN A 13 6.706 -4.150 19.937 1.00 0.00 N ATOM 0 H GLN A 13 2.009 -3.791 16.895 1.00 0.00 H new ATOM 0 HA GLN A 13 2.647 -4.101 19.769 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.649 -3.884 18.132 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.097 -2.244 17.858 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.566 -1.819 19.555 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.146 -2.149 20.528 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.027 -3.713 19.073 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.244 -4.910 20.355 1.00 0.00 H new ATOM 152 N HIS A 14 1.472 -1.567 18.001 1.00 0.00 N ATOM 153 CA HIS A 14 0.635 -0.375 18.077 1.00 0.00 C ATOM 154 C HIS A 14 -0.840 -0.737 17.928 1.00 0.00 C ATOM 155 O HIS A 14 -1.721 0.071 18.222 1.00 0.00 O ATOM 156 CB HIS A 14 1.038 0.627 16.995 1.00 0.00 C ATOM 157 CG HIS A 14 2.494 0.977 17.015 1.00 0.00 C ATOM 158 ND1 HIS A 14 3.397 0.491 16.092 1.00 0.00 N ATOM 159 CD2 HIS A 14 3.203 1.771 17.851 1.00 0.00 C ATOM 160 CE1 HIS A 14 4.598 0.970 16.362 1.00 0.00 C ATOM 161 NE2 HIS A 14 4.507 1.749 17.424 1.00 0.00 N ATOM 0 H HIS A 14 1.785 -1.803 17.059 1.00 0.00 H new ATOM 0 HA HIS A 14 0.782 0.081 19.056 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.785 0.215 16.018 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.452 1.538 17.119 1.00 0.00 H new ATOM 0 HD2 HIS A 14 2.815 2.320 18.696 1.00 0.00 H new ATOM 0 HE1 HIS A 14 5.501 0.760 15.808 1.00 0.00 H new ATOM 0 HE2 HIS A 14 5.281 2.253 17.857 1.00 0.00 H new ATOM 169 N HIS A 15 -1.102 -1.957 17.469 1.00 0.00 N ATOM 170 CA HIS A 15 -2.470 -2.426 17.281 1.00 0.00 C ATOM 171 C HIS A 15 -3.314 -1.369 16.574 1.00 0.00 C ATOM 172 O HIS A 15 -4.472 -1.150 16.926 1.00 0.00 O ATOM 173 CB HIS A 15 -3.100 -2.781 18.628 1.00 0.00 C ATOM 174 CG HIS A 15 -2.150 -3.447 19.576 1.00 0.00 C ATOM 175 ND1 HIS A 15 -1.680 -2.840 20.721 1.00 0.00 N ATOM 176 CD2 HIS A 15 -1.585 -4.677 19.544 1.00 0.00 C ATOM 177 CE1 HIS A 15 -0.864 -3.667 21.351 1.00 0.00 C ATOM 178 NE2 HIS A 15 -0.790 -4.789 20.658 1.00 0.00 N ATOM 0 H HIS A 15 -0.385 -2.638 17.221 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.439 -3.319 16.657 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.485 -1.872 19.091 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.953 -3.439 18.459 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -1.732 -5.430 18.784 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -0.346 -3.460 22.276 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -0.233 -5.606 20.909 1.00 0.00 H new ATOM 186 N GLU A 16 -2.724 -0.717 15.577 1.00 0.00 N ATOM 187 CA GLU A 16 -3.423 0.317 14.823 1.00 0.00 C ATOM 188 C GLU A 16 -3.660 -0.126 13.382 1.00 0.00 C ATOM 189 O GLU A 16 -2.857 -0.860 12.807 1.00 0.00 O ATOM 190 CB GLU A 16 -2.622 1.621 14.841 1.00 0.00 C ATOM 191 CG GLU A 16 -2.724 2.379 16.154 1.00 0.00 C ATOM 192 CD GLU A 16 -4.082 3.024 16.351 1.00 0.00 C ATOM 193 OE1 GLU A 16 -4.738 3.349 15.340 1.00 0.00 O ATOM 194 OE2 GLU A 16 -4.488 3.204 17.519 1.00 0.00 O ATOM 0 H GLU A 16 -1.765 -0.886 15.273 1.00 0.00 H new ATOM 0 HA GLU A 16 -4.390 0.485 15.297 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.574 1.397 14.641 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.971 2.263 14.032 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.527 1.696 16.980 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -1.952 3.148 16.186 1.00 0.00 H new ATOM 201 N ALA A 17 -4.770 0.324 12.806 1.00 0.00 N ATOM 202 CA ALA A 17 -5.114 -0.024 11.433 1.00 0.00 C ATOM 203 C ALA A 17 -3.935 0.213 10.495 1.00 0.00 C ATOM 204 O ALA A 17 -3.510 1.351 10.291 1.00 0.00 O ATOM 205 CB ALA A 17 -6.325 0.773 10.974 1.00 0.00 C ATOM 0 H ALA A 17 -5.447 0.931 13.269 1.00 0.00 H new ATOM 0 HA ALA A 17 -5.360 -1.086 11.404 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -6.570 0.503 9.947 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.174 0.550 11.621 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.100 1.838 11.025 1.00 0.00 H new ATOM 211 N LEU A 18 -3.410 -0.867 9.927 1.00 0.00 N ATOM 212 CA LEU A 18 -2.279 -0.776 9.011 1.00 0.00 C ATOM 213 C LEU A 18 -2.724 -0.261 7.646 1.00 0.00 C ATOM 214 O LEU A 18 -2.836 -1.027 6.688 1.00 0.00 O ATOM 215 CB LEU A 18 -1.609 -2.143 8.859 1.00 0.00 C ATOM 216 CG LEU A 18 -1.226 -2.851 10.159 1.00 0.00 C ATOM 217 CD1 LEU A 18 -0.843 -4.297 9.887 1.00 0.00 C ATOM 218 CD2 LEU A 18 -0.087 -2.116 10.851 1.00 0.00 C ATOM 0 H LEU A 18 -3.750 -1.816 10.085 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.561 -0.071 9.429 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.280 -2.794 8.298 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.709 -2.019 8.257 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.091 -2.845 10.822 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.574 -4.784 10.824 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.687 -4.818 9.436 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.007 -4.326 9.205 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.172 -2.634 11.774 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.782 -2.090 10.193 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.398 -1.097 11.082 1.00 0.00 H new ATOM 230 N SER A 19 -2.975 1.041 7.564 1.00 0.00 N ATOM 231 CA SER A 19 -3.410 1.659 6.316 1.00 0.00 C ATOM 232 C SER A 19 -2.214 2.156 5.510 1.00 0.00 C ATOM 233 O SER A 19 -2.308 3.146 4.783 1.00 0.00 O ATOM 234 CB SER A 19 -4.364 2.820 6.603 1.00 0.00 C ATOM 235 OG SER A 19 -5.637 2.346 7.007 1.00 0.00 O ATOM 0 H SER A 19 -2.885 1.689 8.346 1.00 0.00 H new ATOM 0 HA SER A 19 -3.933 0.904 5.729 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.945 3.455 7.383 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.469 3.438 5.711 1.00 0.00 H new ATOM 0 HG SER A 19 -6.228 3.107 7.186 1.00 0.00 H new ATOM 241 N LEU A 20 -1.089 1.462 5.645 1.00 0.00 N ATOM 242 CA LEU A 20 0.128 1.832 4.930 1.00 0.00 C ATOM 243 C LEU A 20 1.007 0.610 4.684 1.00 0.00 C ATOM 244 O LEU A 20 0.837 -0.429 5.322 1.00 0.00 O ATOM 245 CB LEU A 20 0.907 2.885 5.719 1.00 0.00 C ATOM 246 CG LEU A 20 0.294 4.285 5.758 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.084 5.188 6.692 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.236 4.881 4.359 1.00 0.00 C ATOM 0 H LEU A 20 -0.994 0.641 6.242 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.159 2.250 3.965 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.021 2.531 6.744 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.908 2.960 5.295 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.724 4.204 6.139 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.633 6.180 6.707 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.073 4.769 7.698 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.113 5.263 6.341 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.203 5.878 4.406 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.244 4.948 3.950 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.375 4.245 3.718 1.00 0.00 H new ATOM 260 N PHE A 21 1.950 0.742 3.756 1.00 0.00 N ATOM 261 CA PHE A 21 2.857 -0.351 3.427 1.00 0.00 C ATOM 262 C PHE A 21 4.229 0.184 3.026 1.00 0.00 C ATOM 263 O PHE A 21 4.369 0.869 2.013 1.00 0.00 O ATOM 264 CB PHE A 21 2.277 -1.200 2.294 1.00 0.00 C ATOM 265 CG PHE A 21 3.260 -2.176 1.713 1.00 0.00 C ATOM 266 CD1 PHE A 21 3.459 -3.414 2.304 1.00 0.00 C ATOM 267 CD2 PHE A 21 3.985 -1.856 0.577 1.00 0.00 C ATOM 268 CE1 PHE A 21 4.362 -4.315 1.772 1.00 0.00 C ATOM 269 CE2 PHE A 21 4.889 -2.753 0.040 1.00 0.00 C ATOM 270 CZ PHE A 21 5.078 -3.983 0.639 1.00 0.00 C ATOM 0 H PHE A 21 2.105 1.595 3.219 1.00 0.00 H new ATOM 0 HA PHE A 21 2.974 -0.973 4.314 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.411 -1.747 2.667 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.921 -0.541 1.503 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.902 -3.678 3.191 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.842 -0.895 0.106 1.00 0.00 H new ATOM 0 HE1 PHE A 21 4.507 -5.277 2.241 1.00 0.00 H new ATOM 0 HE2 PHE A 21 5.447 -2.492 -0.847 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.785 -4.685 0.222 1.00 0.00 H new ATOM 280 N CYS A 22 5.239 -0.134 3.828 1.00 0.00 N ATOM 281 CA CYS A 22 6.600 0.313 3.560 1.00 0.00 C ATOM 282 C CYS A 22 7.244 -0.531 2.464 1.00 0.00 C ATOM 283 O CYS A 22 7.533 -1.711 2.664 1.00 0.00 O ATOM 284 CB CYS A 22 7.444 0.244 4.834 1.00 0.00 C ATOM 285 SG CYS A 22 9.157 0.825 4.625 1.00 0.00 S ATOM 0 H CYS A 22 5.140 -0.701 4.670 1.00 0.00 H new ATOM 0 HA CYS A 22 6.554 1.347 3.219 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.962 0.840 5.609 1.00 0.00 H new ATOM 0 HB3 CYS A 22 7.462 -0.786 5.189 1.00 0.00 H new ATOM 0 HG CYS A 22 9.790 0.727 5.757 1.00 0.00 H new ATOM 290 N TYR A 23 7.466 0.082 1.306 1.00 0.00 N ATOM 291 CA TYR A 23 8.074 -0.613 0.178 1.00 0.00 C ATOM 292 C TYR A 23 9.416 -1.223 0.572 1.00 0.00 C ATOM 293 O TYR A 23 9.588 -2.441 0.543 1.00 0.00 O ATOM 294 CB TYR A 23 8.263 0.348 -0.997 1.00 0.00 C ATOM 295 CG TYR A 23 7.096 0.366 -1.958 1.00 0.00 C ATOM 296 CD1 TYR A 23 6.771 -0.758 -2.708 1.00 0.00 C ATOM 297 CD2 TYR A 23 6.320 1.507 -2.118 1.00 0.00 C ATOM 298 CE1 TYR A 23 5.706 -0.745 -3.588 1.00 0.00 C ATOM 299 CE2 TYR A 23 5.252 1.528 -2.994 1.00 0.00 C ATOM 300 CZ TYR A 23 4.949 0.400 -3.727 1.00 0.00 C ATOM 301 OH TYR A 23 3.887 0.417 -4.602 1.00 0.00 O ATOM 0 H TYR A 23 7.234 1.058 1.124 1.00 0.00 H new ATOM 0 HA TYR A 23 7.405 -1.419 -0.123 1.00 0.00 H new ATOM 0 HB2 TYR A 23 8.420 1.355 -0.610 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.166 0.071 -1.541 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.361 -1.656 -2.601 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.556 2.393 -1.548 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.467 -1.627 -4.164 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.658 2.423 -3.104 1.00 0.00 H new ATOM 0 HH TYR A 23 3.459 1.298 -4.579 1.00 0.00 H new ATOM 311 N GLU A 24 10.363 -0.366 0.941 1.00 0.00 N ATOM 312 CA GLU A 24 11.689 -0.820 1.341 1.00 0.00 C ATOM 313 C GLU A 24 11.595 -2.054 2.234 1.00 0.00 C ATOM 314 O GLU A 24 12.072 -3.131 1.875 1.00 0.00 O ATOM 315 CB GLU A 24 12.436 0.297 2.072 1.00 0.00 C ATOM 316 CG GLU A 24 13.948 0.183 1.977 1.00 0.00 C ATOM 317 CD GLU A 24 14.465 -1.153 2.473 1.00 0.00 C ATOM 318 OE1 GLU A 24 14.157 -1.516 3.628 1.00 0.00 O ATOM 319 OE2 GLU A 24 15.177 -1.836 1.708 1.00 0.00 O ATOM 0 H GLU A 24 10.236 0.646 0.971 1.00 0.00 H new ATOM 0 HA GLU A 24 12.241 -1.086 0.440 1.00 0.00 H new ATOM 0 HB2 GLU A 24 12.126 1.258 1.662 1.00 0.00 H new ATOM 0 HB3 GLU A 24 12.145 0.290 3.122 1.00 0.00 H new ATOM 0 HG2 GLU A 24 14.255 0.325 0.941 1.00 0.00 H new ATOM 0 HG3 GLU A 24 14.406 0.984 2.558 1.00 0.00 H new ATOM 326 N ASP A 25 10.979 -1.887 3.399 1.00 0.00 N ATOM 327 CA ASP A 25 10.822 -2.987 4.345 1.00 0.00 C ATOM 328 C ASP A 25 9.989 -4.111 3.738 1.00 0.00 C ATOM 329 O ASP A 25 9.968 -5.228 4.253 1.00 0.00 O ATOM 330 CB ASP A 25 10.168 -2.489 5.634 1.00 0.00 C ATOM 331 CG ASP A 25 10.870 -1.274 6.208 1.00 0.00 C ATOM 332 OD1 ASP A 25 12.062 -1.076 5.897 1.00 0.00 O ATOM 333 OD2 ASP A 25 10.226 -0.521 6.970 1.00 0.00 O ATOM 0 H ASP A 25 10.580 -1.002 3.711 1.00 0.00 H new ATOM 0 HA ASP A 25 11.812 -3.379 4.577 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.125 -2.243 5.437 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.172 -3.290 6.373 1.00 0.00 H new ATOM 338 N GLN A 26 9.303 -3.806 2.641 1.00 0.00 N ATOM 339 CA GLN A 26 8.466 -4.791 1.965 1.00 0.00 C ATOM 340 C GLN A 26 7.492 -5.440 2.943 1.00 0.00 C ATOM 341 O GLN A 26 7.317 -6.658 2.942 1.00 0.00 O ATOM 342 CB GLN A 26 9.335 -5.863 1.305 1.00 0.00 C ATOM 343 CG GLN A 26 10.030 -5.388 0.039 1.00 0.00 C ATOM 344 CD GLN A 26 9.078 -5.251 -1.133 1.00 0.00 C ATOM 345 OE1 GLN A 26 8.994 -6.136 -1.985 1.00 0.00 O ATOM 346 NE2 GLN A 26 8.355 -4.139 -1.181 1.00 0.00 N ATOM 0 H GLN A 26 9.310 -2.886 2.202 1.00 0.00 H new ATOM 0 HA GLN A 26 7.891 -4.276 1.196 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.087 -6.199 2.018 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.714 -6.726 1.067 1.00 0.00 H new ATOM 0 HG2 GLN A 26 10.506 -4.426 0.230 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.822 -6.090 -0.221 1.00 0.00 H new ATOM 0 HE21 GLN A 26 8.457 -3.432 -0.453 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.697 -3.991 -1.946 1.00 0.00 H new ATOM 355 N GLU A 27 6.861 -4.617 3.775 1.00 0.00 N ATOM 356 CA GLU A 27 5.905 -5.113 4.758 1.00 0.00 C ATOM 357 C GLU A 27 4.826 -4.072 5.041 1.00 0.00 C ATOM 358 O GLU A 27 4.868 -2.960 4.515 1.00 0.00 O ATOM 359 CB GLU A 27 6.623 -5.485 6.057 1.00 0.00 C ATOM 360 CG GLU A 27 7.124 -4.284 6.841 1.00 0.00 C ATOM 361 CD GLU A 27 7.205 -4.553 8.332 1.00 0.00 C ATOM 362 OE1 GLU A 27 6.421 -5.390 8.826 1.00 0.00 O ATOM 363 OE2 GLU A 27 8.050 -3.926 9.003 1.00 0.00 O ATOM 0 H GLU A 27 6.994 -3.606 3.788 1.00 0.00 H new ATOM 0 HA GLU A 27 5.428 -6.003 4.347 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.944 -6.061 6.686 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.467 -6.133 5.823 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.110 -4.000 6.473 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.461 -3.437 6.664 1.00 0.00 H new ATOM 370 N ALA A 28 3.859 -4.441 5.875 1.00 0.00 N ATOM 371 CA ALA A 28 2.770 -3.540 6.229 1.00 0.00 C ATOM 372 C ALA A 28 3.015 -2.889 7.586 1.00 0.00 C ATOM 373 O ALA A 28 3.397 -3.557 8.547 1.00 0.00 O ATOM 374 CB ALA A 28 1.445 -4.289 6.233 1.00 0.00 C ATOM 0 H ALA A 28 3.808 -5.358 6.318 1.00 0.00 H new ATOM 0 HA ALA A 28 2.727 -2.750 5.479 1.00 0.00 H new ATOM 0 HB1 ALA A 28 0.640 -3.604 6.499 1.00 0.00 H new ATOM 0 HB2 ALA A 28 1.257 -4.702 5.242 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.487 -5.099 6.961 1.00 0.00 H new ATOM 380 N VAL A 29 2.795 -1.580 7.657 1.00 0.00 N ATOM 381 CA VAL A 29 2.992 -0.838 8.897 1.00 0.00 C ATOM 382 C VAL A 29 1.778 0.027 9.218 1.00 0.00 C ATOM 383 O VAL A 29 0.916 0.247 8.367 1.00 0.00 O ATOM 384 CB VAL A 29 4.241 0.059 8.822 1.00 0.00 C ATOM 385 CG1 VAL A 29 5.485 -0.779 8.565 1.00 0.00 C ATOM 386 CG2 VAL A 29 4.072 1.120 7.745 1.00 0.00 C ATOM 0 H VAL A 29 2.480 -1.012 6.871 1.00 0.00 H new ATOM 0 HA VAL A 29 3.130 -1.575 9.688 1.00 0.00 H new ATOM 0 HB VAL A 29 4.362 0.563 9.781 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.358 -0.128 8.515 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.614 -1.497 9.375 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.376 -1.313 7.621 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.964 1.745 7.706 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.925 0.637 6.779 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.206 1.739 7.977 1.00 0.00 H new ATOM 396 N CYS A 30 1.717 0.515 10.453 1.00 0.00 N ATOM 397 CA CYS A 30 0.609 1.357 10.889 1.00 0.00 C ATOM 398 C CYS A 30 0.993 2.832 10.837 1.00 0.00 C ATOM 399 O CYS A 30 2.173 3.175 10.751 1.00 0.00 O ATOM 400 CB CYS A 30 0.182 0.979 12.309 1.00 0.00 C ATOM 401 SG CYS A 30 1.410 1.394 13.589 1.00 0.00 S ATOM 0 H CYS A 30 2.422 0.342 11.169 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.228 1.194 10.210 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.755 1.485 12.542 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.016 -0.092 12.344 1.00 0.00 H new ATOM 0 HG CYS A 30 1.986 0.306 14.006 1.00 0.00 H new ATOM 406 N LEU A 31 -0.010 3.702 10.891 1.00 0.00 N ATOM 407 CA LEU A 31 0.222 5.141 10.851 1.00 0.00 C ATOM 408 C LEU A 31 1.296 5.548 11.855 1.00 0.00 C ATOM 409 O LEU A 31 2.075 6.469 11.607 1.00 0.00 O ATOM 410 CB LEU A 31 -1.076 5.895 11.143 1.00 0.00 C ATOM 411 CG LEU A 31 -0.984 7.422 11.127 1.00 0.00 C ATOM 412 CD1 LEU A 31 -2.350 8.036 10.862 1.00 0.00 C ATOM 413 CD2 LEU A 31 -0.412 7.935 12.441 1.00 0.00 C ATOM 0 H LEU A 31 -0.992 3.435 10.963 1.00 0.00 H new ATOM 0 HA LEU A 31 0.569 5.400 9.851 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.823 5.588 10.411 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.441 5.583 12.121 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.313 7.719 10.321 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.265 9.123 10.854 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.721 7.694 9.896 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.044 7.732 11.646 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.354 9.023 12.412 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -1.058 7.628 13.264 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.586 7.522 12.589 1.00 0.00 H new ATOM 425 N ILE A 32 1.333 4.854 12.988 1.00 0.00 N ATOM 426 CA ILE A 32 2.314 5.141 14.027 1.00 0.00 C ATOM 427 C ILE A 32 3.731 4.859 13.539 1.00 0.00 C ATOM 428 O ILE A 32 4.615 5.710 13.640 1.00 0.00 O ATOM 429 CB ILE A 32 2.046 4.313 15.298 1.00 0.00 C ATOM 430 CG1 ILE A 32 0.562 4.369 15.666 1.00 0.00 C ATOM 431 CG2 ILE A 32 2.902 4.818 16.450 1.00 0.00 C ATOM 432 CD1 ILE A 32 0.057 5.771 15.930 1.00 0.00 C ATOM 0 H ILE A 32 0.695 4.089 13.209 1.00 0.00 H new ATOM 0 HA ILE A 32 2.219 6.200 14.266 1.00 0.00 H new ATOM 0 HB ILE A 32 2.313 3.275 15.100 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.021 3.928 14.858 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.392 3.758 16.552 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.701 4.223 17.341 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.956 4.731 16.186 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.663 5.863 16.650 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.002 5.734 16.185 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.615 6.209 16.758 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.194 6.381 15.037 1.00 0.00 H new ATOM 444 N CYS A 33 3.940 3.658 13.009 1.00 0.00 N ATOM 445 CA CYS A 33 5.248 3.263 12.503 1.00 0.00 C ATOM 446 C CYS A 33 5.727 4.225 11.420 1.00 0.00 C ATOM 447 O CYS A 33 6.831 4.762 11.496 1.00 0.00 O ATOM 448 CB CYS A 33 5.194 1.838 11.948 1.00 0.00 C ATOM 449 SG CYS A 33 5.248 0.540 13.225 1.00 0.00 S ATOM 0 H CYS A 33 3.219 2.942 12.919 1.00 0.00 H new ATOM 0 HA CYS A 33 5.955 3.297 13.332 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.281 1.721 11.365 1.00 0.00 H new ATOM 0 HB3 CYS A 33 6.030 1.694 11.263 1.00 0.00 H new ATOM 0 HG CYS A 33 4.108 0.497 13.848 1.00 0.00 H new ATOM 454 N ALA A 34 4.886 4.437 10.412 1.00 0.00 N ATOM 455 CA ALA A 34 5.222 5.336 9.315 1.00 0.00 C ATOM 456 C ALA A 34 6.076 6.502 9.801 1.00 0.00 C ATOM 457 O ALA A 34 7.146 6.770 9.254 1.00 0.00 O ATOM 458 CB ALA A 34 3.954 5.850 8.648 1.00 0.00 C ATOM 0 H ALA A 34 3.968 3.999 10.333 1.00 0.00 H new ATOM 0 HA ALA A 34 5.804 4.775 8.584 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.219 6.520 7.830 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.382 5.009 8.257 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.352 6.390 9.379 1.00 0.00 H new ATOM 464 N ILE A 35 5.597 7.192 10.831 1.00 0.00 N ATOM 465 CA ILE A 35 6.318 8.328 11.390 1.00 0.00 C ATOM 466 C ILE A 35 7.821 8.076 11.398 1.00 0.00 C ATOM 467 O ILE A 35 8.606 8.922 10.970 1.00 0.00 O ATOM 468 CB ILE A 35 5.853 8.639 12.825 1.00 0.00 C ATOM 469 CG1 ILE A 35 4.360 8.976 12.839 1.00 0.00 C ATOM 470 CG2 ILE A 35 6.666 9.785 13.409 1.00 0.00 C ATOM 471 CD1 ILE A 35 3.701 8.742 14.180 1.00 0.00 C ATOM 0 H ILE A 35 4.713 6.984 11.295 1.00 0.00 H new ATOM 0 HA ILE A 35 6.100 9.185 10.752 1.00 0.00 H new ATOM 0 HB ILE A 35 6.013 7.755 13.442 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.229 10.020 12.556 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.853 8.375 12.084 1.00 0.00 H new ATOM 0 HG21 ILE A 35 6.325 9.993 14.423 1.00 0.00 H new ATOM 0 HG22 ILE A 35 7.720 9.510 13.430 1.00 0.00 H new ATOM 0 HG23 ILE A 35 6.535 10.675 12.793 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.644 9.002 14.116 1.00 0.00 H new ATOM 0 HD12 ILE A 35 3.801 7.692 14.456 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.182 9.363 14.935 1.00 0.00 H new ATOM 483 N SER A 36 8.216 6.904 11.886 1.00 0.00 N ATOM 484 CA SER A 36 9.627 6.540 11.952 1.00 0.00 C ATOM 485 C SER A 36 10.202 6.340 10.553 1.00 0.00 C ATOM 486 O SER A 36 11.165 7.002 10.165 1.00 0.00 O ATOM 487 CB SER A 36 9.808 5.264 12.778 1.00 0.00 C ATOM 488 OG SER A 36 11.070 5.249 13.422 1.00 0.00 O ATOM 0 H SER A 36 7.579 6.191 12.241 1.00 0.00 H new ATOM 0 HA SER A 36 10.166 7.356 12.434 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.015 5.193 13.523 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.716 4.392 12.131 1.00 0.00 H new ATOM 0 HG SER A 36 11.161 4.425 13.945 1.00 0.00 H new ATOM 494 N HIS A 37 9.605 5.421 9.800 1.00 0.00 N ATOM 495 CA HIS A 37 10.056 5.133 8.444 1.00 0.00 C ATOM 496 C HIS A 37 10.299 6.424 7.666 1.00 0.00 C ATOM 497 O HIS A 37 11.431 6.733 7.293 1.00 0.00 O ATOM 498 CB HIS A 37 9.027 4.270 7.713 1.00 0.00 C ATOM 499 CG HIS A 37 8.740 2.970 8.400 1.00 0.00 C ATOM 500 ND1 HIS A 37 9.480 1.827 8.186 1.00 0.00 N ATOM 501 CD2 HIS A 37 7.788 2.637 9.303 1.00 0.00 C ATOM 502 CE1 HIS A 37 8.995 0.846 8.926 1.00 0.00 C ATOM 503 NE2 HIS A 37 7.968 1.312 9.613 1.00 0.00 N ATOM 0 H HIS A 37 8.808 4.863 10.107 1.00 0.00 H new ATOM 0 HA HIS A 37 10.997 4.586 8.510 1.00 0.00 H new ATOM 0 HB2 HIS A 37 8.098 4.832 7.614 1.00 0.00 H new ATOM 0 HB3 HIS A 37 9.386 4.067 6.704 1.00 0.00 H new ATOM 0 HD1 HIS A 37 10.278 1.751 7.555 1.00 0.00 H new ATOM 0 HD2 HIS A 37 7.029 3.292 9.705 1.00 0.00 H new ATOM 0 HE1 HIS A 37 9.374 -0.165 8.963 1.00 0.00 H new ATOM 511 N THR A 38 9.228 7.174 7.424 1.00 0.00 N ATOM 512 CA THR A 38 9.324 8.429 6.690 1.00 0.00 C ATOM 513 C THR A 38 10.555 9.222 7.115 1.00 0.00 C ATOM 514 O THR A 38 11.193 9.883 6.296 1.00 0.00 O ATOM 515 CB THR A 38 8.070 9.299 6.898 1.00 0.00 C ATOM 516 OG1 THR A 38 7.779 9.412 8.295 1.00 0.00 O ATOM 517 CG2 THR A 38 6.873 8.704 6.172 1.00 0.00 C ATOM 0 H THR A 38 8.284 6.933 7.726 1.00 0.00 H new ATOM 0 HA THR A 38 9.408 8.172 5.634 1.00 0.00 H new ATOM 0 HB THR A 38 8.269 10.289 6.488 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.495 8.540 8.642 1.00 0.00 H new ATOM 0 HG21 THR A 38 5.999 9.335 6.333 1.00 0.00 H new ATOM 0 HG22 THR A 38 7.087 8.646 5.105 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.674 7.704 6.557 1.00 0.00 H new ATOM 525 N HIS A 39 10.884 9.150 8.401 1.00 0.00 N ATOM 526 CA HIS A 39 12.040 9.861 8.935 1.00 0.00 C ATOM 527 C HIS A 39 13.340 9.244 8.426 1.00 0.00 C ATOM 528 O HIS A 39 14.294 9.955 8.111 1.00 0.00 O ATOM 529 CB HIS A 39 12.017 9.841 10.463 1.00 0.00 C ATOM 530 CG HIS A 39 12.928 10.852 11.090 1.00 0.00 C ATOM 531 ND1 HIS A 39 12.879 12.197 10.791 1.00 0.00 N ATOM 532 CD2 HIS A 39 13.915 10.707 12.005 1.00 0.00 C ATOM 533 CE1 HIS A 39 13.798 12.835 11.494 1.00 0.00 C ATOM 534 NE2 HIS A 39 14.440 11.954 12.239 1.00 0.00 N ATOM 0 H HIS A 39 10.367 8.607 9.092 1.00 0.00 H new ATOM 0 HA HIS A 39 11.990 10.894 8.592 1.00 0.00 H new ATOM 0 HB2 HIS A 39 10.998 10.021 10.805 1.00 0.00 H new ATOM 0 HB3 HIS A 39 12.298 8.847 10.809 1.00 0.00 H new ATOM 0 HD2 HIS A 39 14.231 9.782 12.465 1.00 0.00 H new ATOM 0 HE1 HIS A 39 13.991 13.897 11.464 1.00 0.00 H new ATOM 0 HE2 HIS A 39 15.202 12.165 12.883 1.00 0.00 H new ATOM 542 N ARG A 40 13.369 7.918 8.350 1.00 0.00 N ATOM 543 CA ARG A 40 14.552 7.205 7.881 1.00 0.00 C ATOM 544 C ARG A 40 14.560 7.106 6.359 1.00 0.00 C ATOM 545 O ARG A 40 14.969 6.092 5.795 1.00 0.00 O ATOM 546 CB ARG A 40 14.606 5.805 8.494 1.00 0.00 C ATOM 547 CG ARG A 40 14.975 5.799 9.969 1.00 0.00 C ATOM 548 CD ARG A 40 15.021 4.385 10.526 1.00 0.00 C ATOM 549 NE ARG A 40 15.307 4.369 11.958 1.00 0.00 N ATOM 550 CZ ARG A 40 15.522 3.258 12.653 1.00 0.00 C ATOM 551 NH1 ARG A 40 15.483 2.078 12.050 1.00 0.00 N ATOM 552 NH2 ARG A 40 15.776 3.326 13.953 1.00 0.00 N ATOM 0 H ARG A 40 12.587 7.315 8.607 1.00 0.00 H new ATOM 0 HA ARG A 40 15.432 7.766 8.196 1.00 0.00 H new ATOM 0 HB2 ARG A 40 13.635 5.325 8.369 1.00 0.00 H new ATOM 0 HB3 ARG A 40 15.331 5.205 7.944 1.00 0.00 H new ATOM 0 HG2 ARG A 40 15.946 6.276 10.104 1.00 0.00 H new ATOM 0 HG3 ARG A 40 14.249 6.388 10.529 1.00 0.00 H new ATOM 0 HD2 ARG A 40 14.067 3.892 10.342 1.00 0.00 H new ATOM 0 HD3 ARG A 40 15.783 3.812 9.998 1.00 0.00 H new ATOM 0 HE ARG A 40 15.344 5.261 12.452 1.00 0.00 H new ATOM 0 HH11 ARG A 40 15.288 2.022 11.050 1.00 0.00 H new ATOM 0 HH12 ARG A 40 15.648 1.226 12.586 1.00 0.00 H new ATOM 0 HH21 ARG A 40 15.806 4.232 14.420 1.00 0.00 H new ATOM 0 HH22 ARG A 40 15.941 2.472 14.486 1.00 0.00 H new ATOM 566 N ALA A 41 14.104 8.167 5.700 1.00 0.00 N ATOM 567 CA ALA A 41 14.060 8.200 4.243 1.00 0.00 C ATOM 568 C ALA A 41 13.471 6.910 3.682 1.00 0.00 C ATOM 569 O ALA A 41 13.995 6.343 2.723 1.00 0.00 O ATOM 570 CB ALA A 41 15.452 8.437 3.678 1.00 0.00 C ATOM 0 H ALA A 41 13.760 9.014 6.152 1.00 0.00 H new ATOM 0 HA ALA A 41 13.413 9.024 3.942 1.00 0.00 H new ATOM 0 HB1 ALA A 41 15.404 8.459 2.589 1.00 0.00 H new ATOM 0 HB2 ALA A 41 15.836 9.389 4.044 1.00 0.00 H new ATOM 0 HB3 ALA A 41 16.115 7.632 3.995 1.00 0.00 H new ATOM 576 N HIS A 42 12.380 6.451 4.286 1.00 0.00 N ATOM 577 CA HIS A 42 11.720 5.226 3.847 1.00 0.00 C ATOM 578 C HIS A 42 10.446 5.545 3.070 1.00 0.00 C ATOM 579 O HIS A 42 9.690 6.445 3.438 1.00 0.00 O ATOM 580 CB HIS A 42 11.392 4.339 5.048 1.00 0.00 C ATOM 581 CG HIS A 42 12.481 3.371 5.393 1.00 0.00 C ATOM 582 ND1 HIS A 42 12.253 2.193 6.073 1.00 0.00 N ATOM 583 CD2 HIS A 42 13.811 3.410 5.146 1.00 0.00 C ATOM 584 CE1 HIS A 42 13.396 1.550 6.231 1.00 0.00 C ATOM 585 NE2 HIS A 42 14.357 2.267 5.677 1.00 0.00 N ATOM 0 H HIS A 42 11.934 6.909 5.081 1.00 0.00 H new ATOM 0 HA HIS A 42 12.403 4.691 3.187 1.00 0.00 H new ATOM 0 HB2 HIS A 42 11.192 4.972 5.913 1.00 0.00 H new ATOM 0 HB3 HIS A 42 10.477 3.785 4.841 1.00 0.00 H new ATOM 0 HD2 HIS A 42 14.344 4.194 4.628 1.00 0.00 H new ATOM 0 HE1 HIS A 42 13.523 0.600 6.728 1.00 0.00 H new ATOM 0 HE2 HIS A 42 15.344 2.013 5.648 1.00 0.00 H new ATOM 593 N THR A 43 10.214 4.801 1.993 1.00 0.00 N ATOM 594 CA THR A 43 9.033 5.004 1.164 1.00 0.00 C ATOM 595 C THR A 43 7.846 4.205 1.690 1.00 0.00 C ATOM 596 O THR A 43 7.963 3.010 1.964 1.00 0.00 O ATOM 597 CB THR A 43 9.298 4.604 -0.300 1.00 0.00 C ATOM 598 OG1 THR A 43 10.519 5.196 -0.756 1.00 0.00 O ATOM 599 CG2 THR A 43 8.150 5.042 -1.197 1.00 0.00 C ATOM 0 H THR A 43 10.829 4.052 1.675 1.00 0.00 H new ATOM 0 HA THR A 43 8.798 6.068 1.206 1.00 0.00 H new ATOM 0 HB THR A 43 9.381 3.518 -0.348 1.00 0.00 H new ATOM 0 HG1 THR A 43 10.681 4.936 -1.687 1.00 0.00 H new ATOM 0 HG21 THR A 43 8.360 4.749 -2.226 1.00 0.00 H new ATOM 0 HG22 THR A 43 7.227 4.567 -0.865 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.040 6.125 -1.144 1.00 0.00 H new ATOM 607 N VAL A 44 6.704 4.871 1.830 1.00 0.00 N ATOM 608 CA VAL A 44 5.496 4.221 2.322 1.00 0.00 C ATOM 609 C VAL A 44 4.262 4.721 1.579 1.00 0.00 C ATOM 610 O VAL A 44 4.070 5.926 1.411 1.00 0.00 O ATOM 611 CB VAL A 44 5.304 4.461 3.831 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.003 3.837 4.311 1.00 0.00 C ATOM 613 CG2 VAL A 44 6.489 3.910 4.612 1.00 0.00 C ATOM 0 H VAL A 44 6.591 5.860 1.609 1.00 0.00 H new ATOM 0 HA VAL A 44 5.617 3.152 2.144 1.00 0.00 H new ATOM 0 HB VAL A 44 5.249 5.535 4.006 1.00 0.00 H new ATOM 0 HG11 VAL A 44 3.885 4.017 5.380 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.166 4.282 3.774 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.024 2.763 4.124 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.337 4.088 5.677 1.00 0.00 H new ATOM 0 HG22 VAL A 44 6.577 2.839 4.432 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.402 4.409 4.287 1.00 0.00 H new ATOM 623 N VAL A 45 3.426 3.787 1.136 1.00 0.00 N ATOM 624 CA VAL A 45 2.208 4.132 0.411 1.00 0.00 C ATOM 625 C VAL A 45 0.998 3.413 0.997 1.00 0.00 C ATOM 626 O VAL A 45 1.102 2.315 1.544 1.00 0.00 O ATOM 627 CB VAL A 45 2.326 3.782 -1.084 1.00 0.00 C ATOM 628 CG1 VAL A 45 3.536 4.469 -1.699 1.00 0.00 C ATOM 629 CG2 VAL A 45 2.405 2.275 -1.273 1.00 0.00 C ATOM 0 H VAL A 45 3.570 2.786 1.266 1.00 0.00 H new ATOM 0 HA VAL A 45 2.072 5.209 0.514 1.00 0.00 H new ATOM 0 HB VAL A 45 1.434 4.143 -1.596 1.00 0.00 H new ATOM 0 HG11 VAL A 45 3.603 4.210 -2.756 1.00 0.00 H new ATOM 0 HG12 VAL A 45 3.433 5.549 -1.596 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.440 4.141 -1.187 1.00 0.00 H new ATOM 0 HG21 VAL A 45 2.488 2.045 -2.335 1.00 0.00 H new ATOM 0 HG22 VAL A 45 3.279 1.888 -0.749 1.00 0.00 H new ATOM 0 HG23 VAL A 45 1.505 1.810 -0.871 1.00 0.00 H new ATOM 639 N PRO A 46 -0.179 4.045 0.880 1.00 0.00 N ATOM 640 CA PRO A 46 -1.433 3.484 1.391 1.00 0.00 C ATOM 641 C PRO A 46 -1.894 2.271 0.590 1.00 0.00 C ATOM 642 O PRO A 46 -1.782 2.245 -0.637 1.00 0.00 O ATOM 643 CB PRO A 46 -2.428 4.637 1.235 1.00 0.00 C ATOM 644 CG PRO A 46 -1.872 5.470 0.132 1.00 0.00 C ATOM 645 CD PRO A 46 -0.377 5.357 0.240 1.00 0.00 C ATOM 0 HA PRO A 46 -1.331 3.126 2.416 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -3.425 4.270 0.990 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -2.518 5.210 2.158 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -2.221 5.116 -0.838 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -2.193 6.507 0.227 1.00 0.00 H new ATOM 0 HD2 PRO A 46 0.101 5.403 -0.738 1.00 0.00 H new ATOM 0 HD3 PRO A 46 0.045 6.164 0.839 1.00 0.00 H new ATOM 653 N LEU A 47 -2.412 1.268 1.290 1.00 0.00 N ATOM 654 CA LEU A 47 -2.891 0.051 0.643 1.00 0.00 C ATOM 655 C LEU A 47 -4.221 0.296 -0.062 1.00 0.00 C ATOM 656 O LEU A 47 -5.225 0.612 0.577 1.00 0.00 O ATOM 657 CB LEU A 47 -3.045 -1.070 1.672 1.00 0.00 C ATOM 658 CG LEU A 47 -1.780 -1.866 1.992 1.00 0.00 C ATOM 659 CD1 LEU A 47 -0.837 -1.045 2.857 1.00 0.00 C ATOM 660 CD2 LEU A 47 -2.133 -3.176 2.681 1.00 0.00 C ATOM 0 H LEU A 47 -2.511 1.273 2.305 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.155 -0.248 -0.104 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -3.421 -0.636 2.599 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.805 -1.764 1.313 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.273 -2.097 1.055 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.058 -1.628 3.074 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.557 -0.135 2.327 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.335 -0.783 3.790 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -1.220 -3.729 2.901 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -2.663 -2.967 3.610 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -2.769 -3.772 2.026 1.00 0.00 H new