USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 346 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 SER OG : rot -127:sc= 0.141 USER MOD Set 1.2: A 13 SER OG : rot -158:sc= 0.259 USER MOD Set 1.3: A 37 TYR OH : rot 180:sc= 0.137 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.0926 X(o=-0.093,f=-0.061) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -1.02 K(o=-1,f=-4.7!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -50:sc= 0.408 USER MOD Single : A 42 CYS SG : rot 104:sc= -2.71! USER MOD Single : A 43 ASN :FLIP amide:sc= 0.622 F(o=-0.049,f=0.62) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -2.54 K(o=-2.5,f=-4.7!) USER MOD Single : A 54 THR OG1 : rot 180:sc= -2.09 USER MOD Single : A 55 LYS NZ :NH3+ -128:sc= -1.09 (180deg=-2.38!) USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 7 7.506 5.808 9.246 1.00 0.00 N ATOM 89 CA PRO A 7 6.273 6.486 8.836 1.00 0.00 C ATOM 90 C PRO A 7 6.174 7.899 9.398 1.00 0.00 C ATOM 91 O PRO A 7 6.750 8.203 10.443 1.00 0.00 O ATOM 92 CB PRO A 7 5.169 5.600 9.419 1.00 0.00 C ATOM 93 CG PRO A 7 5.808 4.913 10.577 1.00 0.00 C ATOM 94 CD PRO A 7 7.249 4.713 10.197 1.00 0.00 C ATOM 0 HA PRO A 7 6.215 6.606 7.754 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.311 6.193 9.735 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.807 4.882 8.683 1.00 0.00 H new ATOM 0 HG2 PRO A 7 5.723 5.514 11.482 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.322 3.959 10.781 1.00 0.00 H new ATOM 0 HD2 PRO A 7 7.905 4.772 11.065 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.412 3.737 9.740 1.00 0.00 H new ATOM 102 N ILE A 8 5.440 8.759 8.700 1.00 0.00 N ATOM 103 CA ILE A 8 5.265 10.141 9.131 1.00 0.00 C ATOM 104 C ILE A 8 3.873 10.363 9.712 1.00 0.00 C ATOM 105 O ILE A 8 2.870 9.967 9.118 1.00 0.00 O ATOM 106 CB ILE A 8 5.488 11.126 7.969 1.00 0.00 C ATOM 107 CG1 ILE A 8 6.829 10.850 7.287 1.00 0.00 C ATOM 108 CG2 ILE A 8 5.428 12.561 8.472 1.00 0.00 C ATOM 109 CD1 ILE A 8 8.023 11.077 8.187 1.00 0.00 C ATOM 0 H ILE A 8 4.957 8.523 7.833 1.00 0.00 H new ATOM 0 HA ILE A 8 6.012 10.328 9.902 1.00 0.00 H new ATOM 0 HB ILE A 8 4.694 10.985 7.236 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.842 9.819 6.933 1.00 0.00 H new ATOM 0 HG13 ILE A 8 6.919 11.490 6.409 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.587 13.246 7.639 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.450 12.751 8.915 1.00 0.00 H new ATOM 0 HG23 ILE A 8 6.203 12.716 9.223 1.00 0.00 H new ATOM 0 HD11 ILE A 8 8.939 10.862 7.637 1.00 0.00 H new ATOM 0 HD12 ILE A 8 8.035 12.115 8.521 1.00 0.00 H new ATOM 0 HD13 ILE A 8 7.956 10.418 9.053 1.00 0.00 H new ATOM 121 N CYS A 9 3.819 11.001 10.877 1.00 0.00 N ATOM 122 CA CYS A 9 2.550 11.278 11.539 1.00 0.00 C ATOM 123 C CYS A 9 2.353 12.779 11.730 1.00 0.00 C ATOM 124 O CYS A 9 3.308 13.554 11.677 1.00 0.00 O ATOM 125 CB CYS A 9 2.492 10.568 12.893 1.00 0.00 C ATOM 126 SG CYS A 9 1.841 8.868 12.814 1.00 0.00 S ATOM 0 H CYS A 9 4.640 11.336 11.382 1.00 0.00 H new ATOM 0 HA CYS A 9 1.747 10.902 10.905 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.494 10.542 13.321 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.871 11.152 13.571 1.00 0.00 H new ATOM 131 N LYS A 10 1.107 13.183 11.954 1.00 0.00 N ATOM 132 CA LYS A 10 0.783 14.590 12.156 1.00 0.00 C ATOM 133 C LYS A 10 0.157 14.813 13.529 1.00 0.00 C ATOM 134 O LYS A 10 -0.683 14.030 13.973 1.00 0.00 O ATOM 135 CB LYS A 10 -0.172 15.076 11.063 1.00 0.00 C ATOM 136 CG LYS A 10 -1.567 14.483 11.167 1.00 0.00 C ATOM 137 CD LYS A 10 -2.104 14.080 9.803 1.00 0.00 C ATOM 138 CE LYS A 10 -3.603 13.829 9.847 1.00 0.00 C ATOM 139 NZ LYS A 10 -4.044 12.909 8.762 1.00 0.00 N ATOM 0 H LYS A 10 0.305 12.555 12.000 1.00 0.00 H new ATOM 0 HA LYS A 10 1.709 15.162 12.102 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.244 16.163 11.111 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.248 14.827 10.088 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.545 13.612 11.822 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.239 15.209 11.624 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.886 14.865 9.079 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.593 13.180 9.461 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.872 13.405 10.814 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.133 14.777 9.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.072 12.763 8.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.811 13.325 7.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.558 11.995 8.863 1.00 0.00 H new ATOM 153 N SER A 11 0.571 15.886 14.196 1.00 0.00 N ATOM 154 CA SER A 11 0.052 16.210 15.519 1.00 0.00 C ATOM 155 C SER A 11 0.061 17.718 15.752 1.00 0.00 C ATOM 156 O SER A 11 0.931 18.429 15.248 1.00 0.00 O ATOM 157 CB SER A 11 0.879 15.511 16.600 1.00 0.00 C ATOM 158 OG SER A 11 0.930 16.286 17.785 1.00 0.00 O ATOM 0 H SER A 11 1.264 16.545 13.842 1.00 0.00 H new ATOM 0 HA SER A 11 -0.978 15.857 15.574 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.446 14.535 16.819 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.890 15.336 16.232 1.00 0.00 H new ATOM 0 HG SER A 11 1.864 16.413 18.053 1.00 0.00 H new ATOM 164 N ARG A 12 -0.913 18.198 16.518 1.00 0.00 N ATOM 165 CA ARG A 12 -1.018 19.621 16.817 1.00 0.00 C ATOM 166 C ARG A 12 -0.133 19.995 18.002 1.00 0.00 C ATOM 167 O ARG A 12 0.018 19.220 18.946 1.00 0.00 O ATOM 168 CB ARG A 12 -2.472 19.995 17.114 1.00 0.00 C ATOM 169 CG ARG A 12 -3.098 19.168 18.225 1.00 0.00 C ATOM 170 CD ARG A 12 -4.428 19.753 18.673 1.00 0.00 C ATOM 171 NE ARG A 12 -4.627 19.621 20.114 1.00 0.00 N ATOM 172 CZ ARG A 12 -5.731 20.007 20.742 1.00 0.00 C ATOM 173 NH1 ARG A 12 -6.731 20.548 20.060 1.00 0.00 N ATOM 174 NH2 ARG A 12 -5.838 19.853 22.056 1.00 0.00 N ATOM 0 H ARG A 12 -1.640 17.623 16.943 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.678 20.176 15.943 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.519 21.049 17.387 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.062 19.874 16.206 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.247 18.145 17.879 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.416 19.121 19.074 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.472 20.806 18.396 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.240 19.251 18.147 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.876 19.209 20.668 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.653 20.669 19.050 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.578 20.844 20.545 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.071 19.437 22.585 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.687 20.150 22.537 1.00 0.00 H new ATOM 188 N SER A 13 0.450 21.188 17.945 1.00 0.00 N ATOM 189 CA SER A 13 1.324 21.663 19.011 1.00 0.00 C ATOM 190 C SER A 13 1.051 23.131 19.324 1.00 0.00 C ATOM 191 O SER A 13 0.894 23.952 18.420 1.00 0.00 O ATOM 192 CB SER A 13 2.791 21.479 18.617 1.00 0.00 C ATOM 193 OG SER A 13 3.115 20.105 18.486 1.00 0.00 O ATOM 0 H SER A 13 0.333 21.843 17.172 1.00 0.00 H new ATOM 0 HA SER A 13 1.118 21.074 19.905 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.985 21.993 17.676 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.433 21.937 19.369 1.00 0.00 H new ATOM 0 HG SER A 13 4.082 19.986 18.587 1.00 0.00 H new ATOM 199 N HIS A 14 0.995 23.455 20.612 1.00 0.00 N ATOM 200 CA HIS A 14 0.741 24.824 21.046 1.00 0.00 C ATOM 201 C HIS A 14 1.670 25.801 20.332 1.00 0.00 C ATOM 202 O HIS A 14 2.609 25.393 19.649 1.00 0.00 O ATOM 203 CB HIS A 14 0.922 24.943 22.560 1.00 0.00 C ATOM 204 CG HIS A 14 2.198 24.339 23.060 1.00 0.00 C ATOM 205 ND1 HIS A 14 2.243 23.164 23.780 1.00 0.00 N ATOM 206 CD2 HIS A 14 3.481 24.754 22.939 1.00 0.00 C ATOM 207 CE1 HIS A 14 3.498 22.883 24.082 1.00 0.00 C ATOM 208 NE2 HIS A 14 4.269 23.831 23.582 1.00 0.00 N ATOM 0 H HIS A 14 1.122 22.788 21.373 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.288 25.076 20.790 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.894 25.996 22.839 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.081 24.459 23.057 1.00 0.00 H new ATOM 0 HD2 HIS A 14 3.821 25.645 22.432 1.00 0.00 H new ATOM 0 HE1 HIS A 14 3.836 22.024 24.643 1.00 0.00 H new ATOM 0 HE2 HIS A 14 5.285 23.871 23.661 1.00 0.00 H new ATOM 216 N GLU A 15 1.400 27.093 20.495 1.00 0.00 N ATOM 217 CA GLU A 15 2.211 28.127 19.864 1.00 0.00 C ATOM 218 C GLU A 15 1.901 28.228 18.373 1.00 0.00 C ATOM 219 O GLU A 15 1.480 29.277 17.885 1.00 0.00 O ATOM 220 CB GLU A 15 3.699 27.835 20.068 1.00 0.00 C ATOM 221 CG GLU A 15 4.515 29.061 20.441 1.00 0.00 C ATOM 222 CD GLU A 15 5.475 28.796 21.585 1.00 0.00 C ATOM 223 OE1 GLU A 15 5.866 27.625 21.772 1.00 0.00 O ATOM 224 OE2 GLU A 15 5.835 29.760 22.293 1.00 0.00 O ATOM 0 H GLU A 15 0.627 27.448 21.058 1.00 0.00 H new ATOM 0 HA GLU A 15 1.967 29.080 20.333 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.809 27.084 20.850 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.105 27.404 19.153 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.077 29.397 19.570 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.841 29.871 20.718 1.00 0.00 H new ATOM 231 N TYR A 16 2.113 27.131 17.655 1.00 0.00 N ATOM 232 CA TYR A 16 1.859 27.096 16.220 1.00 0.00 C ATOM 233 C TYR A 16 0.898 25.966 15.864 1.00 0.00 C ATOM 234 O TYR A 16 1.317 24.886 15.446 1.00 0.00 O ATOM 235 CB TYR A 16 3.171 26.924 15.453 1.00 0.00 C ATOM 236 CG TYR A 16 3.634 28.184 14.756 1.00 0.00 C ATOM 237 CD1 TYR A 16 4.438 29.108 15.412 1.00 0.00 C ATOM 238 CD2 TYR A 16 3.267 28.450 13.443 1.00 0.00 C ATOM 239 CE1 TYR A 16 4.863 30.261 14.779 1.00 0.00 C ATOM 240 CE2 TYR A 16 3.689 29.599 12.802 1.00 0.00 C ATOM 241 CZ TYR A 16 4.486 30.501 13.475 1.00 0.00 C ATOM 242 OH TYR A 16 4.907 31.648 12.840 1.00 0.00 O ATOM 0 H TYR A 16 2.460 26.254 18.043 1.00 0.00 H new ATOM 0 HA TYR A 16 1.400 28.043 15.935 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.946 26.596 16.145 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.049 26.133 14.713 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.736 28.922 16.433 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.641 27.747 12.914 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.487 30.970 15.303 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.396 29.790 11.780 1.00 0.00 H new ATOM 0 HH TYR A 16 4.555 31.664 11.926 1.00 0.00 H new ATOM 252 N LYS A 17 -0.395 26.223 16.032 1.00 0.00 N ATOM 253 CA LYS A 17 -1.419 25.230 15.728 1.00 0.00 C ATOM 254 C LYS A 17 -2.726 25.904 15.324 1.00 0.00 C ATOM 255 O LYS A 17 -3.809 25.445 15.685 1.00 0.00 O ATOM 256 CB LYS A 17 -1.653 24.322 16.937 1.00 0.00 C ATOM 257 CG LYS A 17 -1.683 25.066 18.261 1.00 0.00 C ATOM 258 CD LYS A 17 -2.909 25.957 18.372 1.00 0.00 C ATOM 259 CE LYS A 17 -3.036 26.559 19.762 1.00 0.00 C ATOM 260 NZ LYS A 17 -4.360 27.210 19.966 1.00 0.00 N ATOM 0 H LYS A 17 -0.759 27.111 16.377 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.068 24.626 14.891 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.597 23.793 16.806 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.867 23.568 16.972 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.677 24.349 19.082 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.782 25.671 18.360 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.848 26.756 17.633 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.803 25.378 18.142 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.896 25.779 20.510 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.244 27.292 19.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.407 27.608 20.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.483 27.972 19.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.115 26.505 19.846 1.00 0.00 H new ATOM 315 N ILE A 21 0.323 30.188 7.824 1.00 0.00 N ATOM 316 CA ILE A 21 -0.261 30.119 6.490 1.00 0.00 C ATOM 317 C ILE A 21 0.569 29.228 5.572 1.00 0.00 C ATOM 318 O ILE A 21 0.069 28.244 5.029 1.00 0.00 O ATOM 319 CB ILE A 21 -0.383 31.518 5.856 1.00 0.00 C ATOM 320 CG1 ILE A 21 -1.269 32.417 6.720 1.00 0.00 C ATOM 321 CG2 ILE A 21 -0.942 31.413 4.445 1.00 0.00 C ATOM 322 CD1 ILE A 21 -2.688 31.911 6.863 1.00 0.00 C ATOM 0 HA ILE A 21 -1.257 29.692 6.603 1.00 0.00 H new ATOM 0 HB ILE A 21 0.610 31.964 5.800 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.823 32.509 7.710 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.291 33.417 6.286 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.022 32.409 4.010 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.276 30.803 3.834 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.929 30.951 4.478 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.258 32.598 7.488 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.152 31.846 5.879 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.677 30.924 7.325 1.00 0.00 H new ATOM 334 N GLN A 22 1.840 29.581 5.405 1.00 0.00 N ATOM 335 CA GLN A 22 2.740 28.812 4.553 1.00 0.00 C ATOM 336 C GLN A 22 3.344 27.639 5.319 1.00 0.00 C ATOM 337 O GLN A 22 3.738 27.778 6.477 1.00 0.00 O ATOM 338 CB GLN A 22 3.853 29.709 4.010 1.00 0.00 C ATOM 339 CG GLN A 22 3.806 29.891 2.502 1.00 0.00 C ATOM 340 CD GLN A 22 4.576 31.111 2.036 1.00 0.00 C ATOM 341 OE1 GLN A 22 5.720 31.005 1.593 1.00 0.00 O ATOM 342 NE2 GLN A 22 3.952 32.279 2.135 1.00 0.00 N ATOM 0 H GLN A 22 2.269 30.393 5.848 1.00 0.00 H new ATOM 0 HA GLN A 22 2.161 28.418 3.718 1.00 0.00 H new ATOM 0 HB2 GLN A 22 3.786 30.686 4.488 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.818 29.284 4.286 1.00 0.00 H new ATOM 0 HG2 GLN A 22 4.214 29.003 2.020 1.00 0.00 H new ATOM 0 HG3 GLN A 22 2.767 29.978 2.183 1.00 0.00 H new ATOM 0 HE21 GLN A 22 3.004 32.321 2.508 1.00 0.00 H new ATOM 0 HE22 GLN A 22 4.421 33.135 1.838 1.00 0.00 H new ATOM 351 N ASP A 23 3.414 26.485 4.664 1.00 0.00 N ATOM 352 CA ASP A 23 3.971 25.288 5.283 1.00 0.00 C ATOM 353 C ASP A 23 5.427 25.509 5.680 1.00 0.00 C ATOM 354 O ASP A 23 5.897 24.965 6.679 1.00 0.00 O ATOM 355 CB ASP A 23 3.865 24.098 4.328 1.00 0.00 C ATOM 356 CG ASP A 23 2.534 24.054 3.603 1.00 0.00 C ATOM 357 OD1 ASP A 23 2.433 24.650 2.511 1.00 0.00 O ATOM 358 OD2 ASP A 23 1.594 23.422 4.128 1.00 0.00 O ATOM 0 H ASP A 23 3.092 26.353 3.705 1.00 0.00 H new ATOM 0 HA ASP A 23 3.396 25.074 6.184 1.00 0.00 H new ATOM 0 HB2 ASP A 23 4.672 24.149 3.597 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.001 23.173 4.888 1.00 0.00 H new ATOM 363 N MET A 24 6.136 26.309 4.891 1.00 0.00 N ATOM 364 CA MET A 24 7.538 26.602 5.161 1.00 0.00 C ATOM 365 C MET A 24 7.725 27.097 6.592 1.00 0.00 C ATOM 366 O MET A 24 8.536 26.558 7.344 1.00 0.00 O ATOM 367 CB MET A 24 8.063 27.647 4.175 1.00 0.00 C ATOM 368 CG MET A 24 9.215 27.150 3.318 1.00 0.00 C ATOM 369 SD MET A 24 9.315 27.995 1.728 1.00 0.00 S ATOM 370 CE MET A 24 10.623 27.067 0.932 1.00 0.00 C ATOM 0 H MET A 24 5.762 26.766 4.059 1.00 0.00 H new ATOM 0 HA MET A 24 8.105 25.680 5.037 1.00 0.00 H new ATOM 0 HB2 MET A 24 7.247 27.963 3.525 1.00 0.00 H new ATOM 0 HB3 MET A 24 8.387 28.527 4.730 1.00 0.00 H new ATOM 0 HG2 MET A 24 10.151 27.290 3.859 1.00 0.00 H new ATOM 0 HG3 MET A 24 9.101 26.079 3.149 1.00 0.00 H new ATOM 0 HE1 MET A 24 10.802 27.472 -0.064 1.00 0.00 H new ATOM 0 HE2 MET A 24 11.535 27.143 1.524 1.00 0.00 H new ATOM 0 HE3 MET A 24 10.329 26.020 0.851 1.00 0.00 H new ATOM 380 N ASP A 25 6.969 28.126 6.960 1.00 0.00 N ATOM 381 CA ASP A 25 7.051 28.694 8.300 1.00 0.00 C ATOM 382 C ASP A 25 6.509 27.716 9.338 1.00 0.00 C ATOM 383 O ASP A 25 7.151 27.455 10.356 1.00 0.00 O ATOM 384 CB ASP A 25 6.276 30.010 8.368 1.00 0.00 C ATOM 385 CG ASP A 25 4.902 29.906 7.736 1.00 0.00 C ATOM 386 OD1 ASP A 25 3.972 29.423 8.415 1.00 0.00 O ATOM 387 OD2 ASP A 25 4.756 30.307 6.562 1.00 0.00 O ATOM 0 H ASP A 25 6.293 28.583 6.349 1.00 0.00 H new ATOM 0 HA ASP A 25 8.100 28.888 8.522 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.172 30.313 9.410 1.00 0.00 H new ATOM 0 HB3 ASP A 25 6.846 30.791 7.864 1.00 0.00 H new ATOM 392 N CYS A 26 5.323 27.178 9.074 1.00 0.00 N ATOM 393 CA CYS A 26 4.693 26.230 9.985 1.00 0.00 C ATOM 394 C CYS A 26 5.608 25.036 10.247 1.00 0.00 C ATOM 395 O CYS A 26 5.545 24.414 11.306 1.00 0.00 O ATOM 396 CB CYS A 26 3.359 25.748 9.411 1.00 0.00 C ATOM 397 SG CYS A 26 1.898 26.516 10.180 1.00 0.00 S ATOM 0 H CYS A 26 4.779 27.383 8.236 1.00 0.00 H new ATOM 0 HA CYS A 26 4.511 26.740 10.931 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.342 25.951 8.340 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.293 24.667 9.531 1.00 0.00 H new ATOM 402 N ASN A 27 6.457 24.725 9.273 1.00 0.00 N ATOM 403 CA ASN A 27 7.385 23.606 9.398 1.00 0.00 C ATOM 404 C ASN A 27 8.475 23.915 10.420 1.00 0.00 C ATOM 405 O ASN A 27 8.713 23.135 11.342 1.00 0.00 O ATOM 406 CB ASN A 27 8.018 23.288 8.041 1.00 0.00 C ATOM 407 CG ASN A 27 8.720 21.944 8.032 1.00 0.00 C ATOM 408 OD1 ASN A 27 8.102 20.910 7.782 1.00 0.00 O ATOM 409 ND2 ASN A 27 10.020 21.954 8.306 1.00 0.00 N ATOM 0 H ASN A 27 6.522 25.231 8.390 1.00 0.00 H new ATOM 0 HA ASN A 27 6.824 22.737 9.743 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.246 23.297 7.272 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.733 24.070 7.784 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.546 21.080 8.315 1.00 0.00 H new ATOM 0 HD22 ASN A 27 10.492 22.835 8.508 1.00 0.00 H new ATOM 416 N ALA A 28 9.132 25.057 10.249 1.00 0.00 N ATOM 417 CA ALA A 28 10.195 25.470 11.158 1.00 0.00 C ATOM 418 C ALA A 28 9.657 25.685 12.569 1.00 0.00 C ATOM 419 O ALA A 28 10.363 25.463 13.552 1.00 0.00 O ATOM 420 CB ALA A 28 10.864 26.737 10.646 1.00 0.00 C ATOM 0 H ALA A 28 8.947 25.713 9.490 1.00 0.00 H new ATOM 0 HA ALA A 28 10.937 24.672 11.198 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.655 27.034 11.334 1.00 0.00 H new ATOM 0 HB2 ALA A 28 11.291 26.550 9.661 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.125 27.536 10.576 1.00 0.00 H new ATOM 426 N ALA A 29 8.405 26.120 12.660 1.00 0.00 N ATOM 427 CA ALA A 29 7.773 26.365 13.950 1.00 0.00 C ATOM 428 C ALA A 29 7.732 25.093 14.791 1.00 0.00 C ATOM 429 O ALA A 29 8.052 25.111 15.980 1.00 0.00 O ATOM 430 CB ALA A 29 6.368 26.916 13.754 1.00 0.00 C ATOM 0 H ALA A 29 7.808 26.310 11.855 1.00 0.00 H new ATOM 0 HA ALA A 29 8.370 27.104 14.485 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.908 27.094 14.726 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.419 27.853 13.199 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.769 26.196 13.196 1.00 0.00 H new ATOM 436 N CYS A 30 7.334 23.989 14.167 1.00 0.00 N ATOM 437 CA CYS A 30 7.250 22.708 14.857 1.00 0.00 C ATOM 438 C CYS A 30 8.638 22.202 15.237 1.00 0.00 C ATOM 439 O CYS A 30 8.926 21.967 16.411 1.00 0.00 O ATOM 440 CB CYS A 30 6.543 21.676 13.976 1.00 0.00 C ATOM 441 SG CYS A 30 4.938 22.235 13.319 1.00 0.00 S ATOM 0 H CYS A 30 7.064 23.956 13.184 1.00 0.00 H new ATOM 0 HA CYS A 30 6.673 22.853 15.770 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.195 21.418 13.142 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.390 20.765 14.554 1.00 0.00 H new ATOM 446 N VAL A 31 9.497 22.037 14.236 1.00 0.00 N ATOM 447 CA VAL A 31 10.856 21.561 14.464 1.00 0.00 C ATOM 448 C VAL A 31 11.579 22.432 15.486 1.00 0.00 C ATOM 449 O VAL A 31 12.520 21.986 16.142 1.00 0.00 O ATOM 450 CB VAL A 31 11.670 21.539 13.157 1.00 0.00 C ATOM 451 CG1 VAL A 31 11.444 20.233 12.409 1.00 0.00 C ATOM 452 CG2 VAL A 31 11.309 22.732 12.285 1.00 0.00 C ATOM 0 H VAL A 31 9.275 22.226 13.259 1.00 0.00 H new ATOM 0 HA VAL A 31 10.775 20.545 14.849 1.00 0.00 H new ATOM 0 HB VAL A 31 12.729 21.608 13.407 1.00 0.00 H new ATOM 0 HG11 VAL A 31 12.027 20.236 11.488 1.00 0.00 H new ATOM 0 HG12 VAL A 31 11.757 19.397 13.034 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.386 20.130 12.168 1.00 0.00 H new ATOM 0 HG21 VAL A 31 11.894 22.701 11.366 1.00 0.00 H new ATOM 0 HG22 VAL A 31 10.247 22.697 12.041 1.00 0.00 H new ATOM 0 HG23 VAL A 31 11.527 23.655 12.822 1.00 0.00 H new ATOM 462 N LYS A 32 11.132 23.676 15.616 1.00 0.00 N ATOM 463 CA LYS A 32 11.735 24.611 16.559 1.00 0.00 C ATOM 464 C LYS A 32 10.990 24.596 17.890 1.00 0.00 C ATOM 465 O LYS A 32 11.527 25.013 18.916 1.00 0.00 O ATOM 466 CB LYS A 32 11.732 26.027 15.977 1.00 0.00 C ATOM 467 CG LYS A 32 12.628 26.995 16.730 1.00 0.00 C ATOM 468 CD LYS A 32 13.984 27.138 16.057 1.00 0.00 C ATOM 469 CE LYS A 32 15.036 26.273 16.734 1.00 0.00 C ATOM 470 NZ LYS A 32 16.402 26.549 16.210 1.00 0.00 N ATOM 0 H LYS A 32 10.354 24.061 15.080 1.00 0.00 H new ATOM 0 HA LYS A 32 12.764 24.299 16.735 1.00 0.00 H new ATOM 0 HB2 LYS A 32 12.052 25.984 14.936 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.712 26.411 15.981 1.00 0.00 H new ATOM 0 HG2 LYS A 32 12.145 27.970 16.787 1.00 0.00 H new ATOM 0 HG3 LYS A 32 12.764 26.646 17.754 1.00 0.00 H new ATOM 0 HD2 LYS A 32 13.902 26.858 15.007 1.00 0.00 H new ATOM 0 HD3 LYS A 32 14.297 28.182 16.085 1.00 0.00 H new ATOM 0 HE2 LYS A 32 15.016 26.452 17.809 1.00 0.00 H new ATOM 0 HE3 LYS A 32 14.794 25.221 16.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 17.090 25.940 16.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 16.428 26.354 15.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 16.643 27.547 16.378 1.00 0.00 H new ATOM 484 N GLU A 33 9.752 24.112 17.866 1.00 0.00 N ATOM 485 CA GLU A 33 8.936 24.043 19.072 1.00 0.00 C ATOM 486 C GLU A 33 9.481 22.995 20.038 1.00 0.00 C ATOM 487 O GLU A 33 9.578 23.235 21.242 1.00 0.00 O ATOM 488 CB GLU A 33 7.485 23.717 18.714 1.00 0.00 C ATOM 489 CG GLU A 33 6.618 24.948 18.507 1.00 0.00 C ATOM 490 CD GLU A 33 5.401 24.666 17.646 1.00 0.00 C ATOM 491 OE1 GLU A 33 4.385 24.188 18.192 1.00 0.00 O ATOM 492 OE2 GLU A 33 5.466 24.925 16.426 1.00 0.00 O ATOM 0 H GLU A 33 9.293 23.762 17.025 1.00 0.00 H new ATOM 0 HA GLU A 33 8.972 25.016 19.561 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.470 23.115 17.805 1.00 0.00 H new ATOM 0 HB3 GLU A 33 7.052 23.107 19.507 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.293 25.326 19.476 1.00 0.00 H new ATOM 0 HG3 GLU A 33 7.214 25.733 18.042 1.00 0.00 H new ATOM 499 N SER A 34 9.835 21.831 19.502 1.00 0.00 N ATOM 500 CA SER A 34 10.366 20.744 20.316 1.00 0.00 C ATOM 501 C SER A 34 11.466 19.995 19.571 1.00 0.00 C ATOM 502 O SER A 34 11.932 20.439 18.522 1.00 0.00 O ATOM 503 CB SER A 34 9.247 19.776 20.704 1.00 0.00 C ATOM 504 OG SER A 34 9.395 19.334 22.042 1.00 0.00 O ATOM 0 H SER A 34 9.764 21.617 18.507 1.00 0.00 H new ATOM 0 HA SER A 34 10.793 21.176 21.221 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.281 20.266 20.585 1.00 0.00 H new ATOM 0 HB3 SER A 34 9.255 18.918 20.032 1.00 0.00 H new ATOM 0 HG SER A 34 8.666 18.718 22.265 1.00 0.00 H new ATOM 510 N GLU A 35 11.877 18.857 20.123 1.00 0.00 N ATOM 511 CA GLU A 35 12.923 18.047 19.511 1.00 0.00 C ATOM 512 C GLU A 35 12.382 16.682 19.096 1.00 0.00 C ATOM 513 O GLU A 35 13.095 15.680 19.139 1.00 0.00 O ATOM 514 CB GLU A 35 14.094 17.870 20.480 1.00 0.00 C ATOM 515 CG GLU A 35 13.663 17.590 21.910 1.00 0.00 C ATOM 516 CD GLU A 35 14.834 17.537 22.873 1.00 0.00 C ATOM 517 OE1 GLU A 35 15.935 17.986 22.491 1.00 0.00 O ATOM 518 OE2 GLU A 35 14.649 17.047 24.006 1.00 0.00 O ATOM 0 H GLU A 35 11.502 18.476 20.992 1.00 0.00 H new ATOM 0 HA GLU A 35 13.273 18.566 18.619 1.00 0.00 H new ATOM 0 HB2 GLU A 35 14.722 17.050 20.132 1.00 0.00 H new ATOM 0 HB3 GLU A 35 14.707 18.771 20.464 1.00 0.00 H new ATOM 0 HG2 GLU A 35 12.966 18.363 22.233 1.00 0.00 H new ATOM 0 HG3 GLU A 35 13.126 16.642 21.945 1.00 0.00 H new ATOM 525 N SER A 36 11.115 16.652 18.693 1.00 0.00 N ATOM 526 CA SER A 36 10.475 15.410 18.274 1.00 0.00 C ATOM 527 C SER A 36 9.888 15.548 16.873 1.00 0.00 C ATOM 528 O SER A 36 9.906 14.602 16.084 1.00 0.00 O ATOM 529 CB SER A 36 9.376 15.019 19.264 1.00 0.00 C ATOM 530 OG SER A 36 8.857 13.734 18.968 1.00 0.00 O ATOM 0 H SER A 36 10.512 17.473 18.648 1.00 0.00 H new ATOM 0 HA SER A 36 11.233 14.627 18.256 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.775 15.029 20.278 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.573 15.756 19.231 1.00 0.00 H new ATOM 0 HG SER A 36 8.158 13.507 19.616 1.00 0.00 H new ATOM 536 N TYR A 37 9.368 16.732 16.570 1.00 0.00 N ATOM 537 CA TYR A 37 8.773 16.994 15.265 1.00 0.00 C ATOM 538 C TYR A 37 9.841 17.377 14.246 1.00 0.00 C ATOM 539 O TYR A 37 10.637 18.289 14.474 1.00 0.00 O ATOM 540 CB TYR A 37 7.731 18.109 15.371 1.00 0.00 C ATOM 541 CG TYR A 37 6.642 17.827 16.382 1.00 0.00 C ATOM 542 CD1 TYR A 37 5.555 17.026 16.056 1.00 0.00 C ATOM 543 CD2 TYR A 37 6.702 18.362 17.663 1.00 0.00 C ATOM 544 CE1 TYR A 37 4.558 16.766 16.976 1.00 0.00 C ATOM 545 CE2 TYR A 37 5.710 18.106 18.590 1.00 0.00 C ATOM 546 CZ TYR A 37 4.640 17.308 18.242 1.00 0.00 C ATOM 547 OH TYR A 37 3.649 17.050 19.162 1.00 0.00 O ATOM 0 H TYR A 37 9.346 17.526 17.210 1.00 0.00 H new ATOM 0 HA TYR A 37 8.285 16.080 14.927 1.00 0.00 H new ATOM 0 HB2 TYR A 37 8.232 19.039 15.640 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.276 18.263 14.393 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.488 16.599 15.066 1.00 0.00 H new ATOM 0 HD2 TYR A 37 7.538 18.988 17.939 1.00 0.00 H new ATOM 0 HE1 TYR A 37 3.719 16.142 16.706 1.00 0.00 H new ATOM 0 HE2 TYR A 37 5.772 18.529 19.582 1.00 0.00 H new ATOM 0 HH TYR A 37 3.858 17.505 20.004 1.00 0.00 H new ATOM 557 N THR A 38 9.854 16.672 13.119 1.00 0.00 N ATOM 558 CA THR A 38 10.823 16.935 12.063 1.00 0.00 C ATOM 559 C THR A 38 10.145 17.502 10.822 1.00 0.00 C ATOM 560 O THR A 38 10.604 17.292 9.700 1.00 0.00 O ATOM 561 CB THR A 38 11.593 15.658 11.676 1.00 0.00 C ATOM 562 OG1 THR A 38 12.743 15.998 10.893 1.00 0.00 O ATOM 563 CG2 THR A 38 10.702 14.707 10.891 1.00 0.00 C ATOM 0 H THR A 38 9.203 15.914 12.914 1.00 0.00 H new ATOM 0 HA THR A 38 11.526 17.669 12.456 1.00 0.00 H new ATOM 0 HB THR A 38 11.912 15.160 12.592 1.00 0.00 H new ATOM 0 HG1 THR A 38 12.477 16.598 10.165 1.00 0.00 H new ATOM 0 HG21 THR A 38 11.267 13.812 10.628 1.00 0.00 H new ATOM 0 HG22 THR A 38 9.842 14.428 11.500 1.00 0.00 H new ATOM 0 HG23 THR A 38 10.358 15.199 9.981 1.00 0.00 H new ATOM 571 N GLY A 39 9.047 18.224 11.030 1.00 0.00 N ATOM 572 CA GLY A 39 8.323 18.811 9.918 1.00 0.00 C ATOM 573 C GLY A 39 6.974 19.363 10.331 1.00 0.00 C ATOM 574 O GLY A 39 6.664 19.440 11.519 1.00 0.00 O ATOM 0 H GLY A 39 8.647 18.412 11.949 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.921 19.611 9.481 1.00 0.00 H new ATOM 0 HA3 GLY A 39 8.182 18.058 9.142 1.00 0.00 H new ATOM 578 N GLY A 40 6.168 19.751 9.347 1.00 0.00 N ATOM 579 CA GLY A 40 4.854 20.296 9.636 1.00 0.00 C ATOM 580 C GLY A 40 4.191 20.891 8.409 1.00 0.00 C ATOM 581 O GLY A 40 4.863 21.448 7.540 1.00 0.00 O ATOM 0 H GLY A 40 6.401 19.698 8.355 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.219 19.509 10.043 1.00 0.00 H new ATOM 0 HA3 GLY A 40 4.943 21.063 10.405 1.00 0.00 H new ATOM 585 N PHE A 41 2.870 20.774 8.337 1.00 0.00 N ATOM 586 CA PHE A 41 2.116 21.302 7.206 1.00 0.00 C ATOM 587 C PHE A 41 1.117 22.361 7.665 1.00 0.00 C ATOM 588 O PHE A 41 0.596 22.297 8.779 1.00 0.00 O ATOM 589 CB PHE A 41 1.381 20.172 6.483 1.00 0.00 C ATOM 590 CG PHE A 41 2.114 19.655 5.278 1.00 0.00 C ATOM 591 CD1 PHE A 41 3.380 19.106 5.404 1.00 0.00 C ATOM 592 CD2 PHE A 41 1.537 19.718 4.020 1.00 0.00 C ATOM 593 CE1 PHE A 41 4.058 18.631 4.296 1.00 0.00 C ATOM 594 CE2 PHE A 41 2.210 19.244 2.909 1.00 0.00 C ATOM 595 CZ PHE A 41 3.471 18.699 3.048 1.00 0.00 C ATOM 0 H PHE A 41 2.299 20.318 9.049 1.00 0.00 H new ATOM 0 HA PHE A 41 2.821 21.767 6.517 1.00 0.00 H new ATOM 0 HB2 PHE A 41 1.219 19.350 7.180 1.00 0.00 H new ATOM 0 HB3 PHE A 41 0.398 20.527 6.175 1.00 0.00 H new ATOM 0 HD1 PHE A 41 3.842 19.048 6.378 1.00 0.00 H new ATOM 0 HD2 PHE A 41 0.550 20.142 3.906 1.00 0.00 H new ATOM 0 HE1 PHE A 41 5.045 18.207 4.407 1.00 0.00 H new ATOM 0 HE2 PHE A 41 1.750 19.300 1.934 1.00 0.00 H new ATOM 0 HZ PHE A 41 3.998 18.326 2.182 1.00 0.00 H new ATOM 605 N CYS A 42 0.855 23.333 6.799 1.00 0.00 N ATOM 606 CA CYS A 42 -0.080 24.407 7.114 1.00 0.00 C ATOM 607 C CYS A 42 -1.231 24.437 6.112 1.00 0.00 C ATOM 608 O CYS A 42 -1.028 24.254 4.913 1.00 0.00 O ATOM 609 CB CYS A 42 0.643 25.755 7.118 1.00 0.00 C ATOM 610 SG CYS A 42 -0.108 26.998 8.219 1.00 0.00 S ATOM 0 H CYS A 42 1.277 23.400 5.873 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.490 24.219 8.106 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.679 25.599 7.418 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.661 26.149 6.102 1.00 0.00 H new ATOM 0 HG CYS A 42 0.617 27.122 9.291 1.00 0.00 H new ATOM 615 N ASN A 43 -2.439 24.670 6.614 1.00 0.00 N ATOM 616 CA ASN A 43 -3.623 24.724 5.764 1.00 0.00 C ATOM 617 C ASN A 43 -4.616 25.761 6.280 1.00 0.00 C ATOM 618 O ASN A 43 -5.016 25.727 7.443 1.00 0.00 O ATOM 619 CB ASN A 43 -4.291 23.350 5.696 1.00 0.00 C ATOM 620 CG ASN A 43 -4.183 22.721 4.320 1.00 0.00 C ATOM 621 OD1 ASN A 43 -5.234 22.024 3.905 1.00 0.00 O flip ATOM 622 ND2 ASN A 43 -3.167 22.862 3.639 1.00 0.00 N flip ATOM 0 H ASN A 43 -2.624 24.824 7.605 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.308 25.016 4.762 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.832 22.689 6.431 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -5.342 23.447 5.967 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -2.383 23.407 3.999 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -3.109 22.434 2.715 1.00 0.00 H new ATOM 629 N GLY A 44 -5.012 26.681 5.406 1.00 0.00 N ATOM 630 CA GLY A 44 -5.956 27.714 5.791 1.00 0.00 C ATOM 631 C GLY A 44 -7.385 27.353 5.439 1.00 0.00 C ATOM 632 O GLY A 44 -7.752 27.318 4.264 1.00 0.00 O ATOM 0 H GLY A 44 -4.696 26.729 4.437 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -5.882 27.888 6.865 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -5.688 28.649 5.298 1.00 0.00 H new ATOM 636 N ARG A 45 -8.194 27.084 6.458 1.00 0.00 N ATOM 637 CA ARG A 45 -9.591 26.722 6.249 1.00 0.00 C ATOM 638 C ARG A 45 -10.475 27.311 7.345 1.00 0.00 C ATOM 639 O ARG A 45 -10.005 27.699 8.414 1.00 0.00 O ATOM 640 CB ARG A 45 -9.746 25.200 6.218 1.00 0.00 C ATOM 641 CG ARG A 45 -9.599 24.602 4.828 1.00 0.00 C ATOM 642 CD ARG A 45 -9.638 23.082 4.869 1.00 0.00 C ATOM 643 NE ARG A 45 -10.888 22.552 4.331 1.00 0.00 N ATOM 644 CZ ARG A 45 -11.257 21.281 4.445 1.00 0.00 C ATOM 645 NH1 ARG A 45 -10.476 20.414 5.075 1.00 0.00 N ATOM 646 NH2 ARG A 45 -12.410 20.874 3.929 1.00 0.00 N ATOM 0 H ARG A 45 -7.907 27.110 7.436 1.00 0.00 H new ATOM 0 HA ARG A 45 -9.907 27.133 5.290 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -9.001 24.754 6.877 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -10.725 24.935 6.617 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -10.399 24.970 4.186 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -8.658 24.931 4.387 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -8.800 22.682 4.299 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -9.514 22.744 5.898 1.00 0.00 H new ATOM 0 HE ARG A 45 -11.512 23.193 3.841 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -9.589 20.722 5.474 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -10.762 19.439 5.161 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -13.014 21.537 3.444 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -12.692 19.898 4.017 1.00 0.00 H new ATOM 660 N PRO A 46 -11.787 27.380 7.073 1.00 0.00 N ATOM 661 CA PRO A 46 -12.764 27.921 8.023 1.00 0.00 C ATOM 662 C PRO A 46 -12.962 27.012 9.232 1.00 0.00 C ATOM 663 O PRO A 46 -12.838 25.790 9.147 1.00 0.00 O ATOM 664 CB PRO A 46 -14.051 28.003 7.199 1.00 0.00 C ATOM 665 CG PRO A 46 -13.887 26.972 6.136 1.00 0.00 C ATOM 666 CD PRO A 46 -12.417 26.935 5.819 1.00 0.00 C ATOM 0 HA PRO A 46 -12.444 28.878 8.436 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -14.928 27.801 7.814 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -14.184 28.996 6.770 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -14.237 25.998 6.479 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -14.471 27.227 5.252 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -12.091 25.933 5.539 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -12.168 27.595 4.988 1.00 0.00 H new ATOM 674 N PRO A 47 -13.277 27.620 10.385 1.00 0.00 N ATOM 675 CA PRO A 47 -13.426 29.074 10.498 1.00 0.00 C ATOM 676 C PRO A 47 -12.095 29.806 10.363 1.00 0.00 C ATOM 677 O PRO A 47 -11.987 30.788 9.628 1.00 0.00 O ATOM 678 CB PRO A 47 -13.999 29.263 11.905 1.00 0.00 C ATOM 679 CG PRO A 47 -13.549 28.062 12.662 1.00 0.00 C ATOM 680 CD PRO A 47 -13.511 26.935 11.667 1.00 0.00 C ATOM 0 HA PRO A 47 -14.056 29.482 9.707 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -13.630 30.181 12.363 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -15.087 29.333 11.883 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -12.566 28.225 13.104 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -14.233 27.837 13.480 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -12.716 26.225 11.894 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -14.446 26.375 11.659 1.00 0.00 H new ATOM 688 N PHE A 48 -11.083 29.321 11.075 1.00 0.00 N ATOM 689 CA PHE A 48 -9.759 29.929 11.034 1.00 0.00 C ATOM 690 C PHE A 48 -8.714 28.926 10.553 1.00 0.00 C ATOM 691 O PHE A 48 -8.925 27.715 10.612 1.00 0.00 O ATOM 692 CB PHE A 48 -9.375 30.459 12.417 1.00 0.00 C ATOM 693 CG PHE A 48 -8.715 29.430 13.291 1.00 0.00 C ATOM 694 CD1 PHE A 48 -9.268 28.168 13.436 1.00 0.00 C ATOM 695 CD2 PHE A 48 -7.542 29.725 13.967 1.00 0.00 C ATOM 696 CE1 PHE A 48 -8.664 27.220 14.240 1.00 0.00 C ATOM 697 CE2 PHE A 48 -6.933 28.782 14.772 1.00 0.00 C ATOM 698 CZ PHE A 48 -7.494 27.527 14.908 1.00 0.00 C ATOM 0 H PHE A 48 -11.155 28.508 11.687 1.00 0.00 H new ATOM 0 HA PHE A 48 -9.790 30.760 10.330 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -8.702 31.308 12.298 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -10.270 30.829 12.917 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -10.181 27.922 12.915 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -7.098 30.704 13.863 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -9.106 26.240 14.346 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -6.020 29.026 15.294 1.00 0.00 H new ATOM 0 HZ PHE A 48 -7.019 26.787 15.535 1.00 0.00 H new ATOM 708 N LYS A 49 -7.586 29.440 10.075 1.00 0.00 N ATOM 709 CA LYS A 49 -6.506 28.592 9.584 1.00 0.00 C ATOM 710 C LYS A 49 -6.065 27.598 10.653 1.00 0.00 C ATOM 711 O LYS A 49 -6.290 27.814 11.844 1.00 0.00 O ATOM 712 CB LYS A 49 -5.316 29.449 9.147 1.00 0.00 C ATOM 713 CG LYS A 49 -5.518 30.132 7.805 1.00 0.00 C ATOM 714 CD LYS A 49 -5.665 31.636 7.963 1.00 0.00 C ATOM 715 CE LYS A 49 -7.123 32.040 8.126 1.00 0.00 C ATOM 716 NZ LYS A 49 -7.327 32.911 9.316 1.00 0.00 N ATOM 0 H LYS A 49 -7.396 30.440 10.017 1.00 0.00 H new ATOM 0 HA LYS A 49 -6.878 28.033 8.726 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -5.127 30.208 9.906 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -4.426 28.821 9.095 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.672 29.914 7.154 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -6.406 29.727 7.320 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -5.095 31.969 8.830 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -5.243 32.137 7.092 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -7.457 32.564 7.231 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -7.739 31.146 8.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -8.333 33.164 9.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -7.032 32.402 10.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -6.759 33.776 9.215 1.00 0.00 H new ATOM 730 N GLN A 50 -5.436 26.510 10.220 1.00 0.00 N ATOM 731 CA GLN A 50 -4.963 25.484 11.142 1.00 0.00 C ATOM 732 C GLN A 50 -3.547 25.044 10.787 1.00 0.00 C ATOM 733 O GLN A 50 -3.220 24.855 9.615 1.00 0.00 O ATOM 734 CB GLN A 50 -5.904 24.279 11.123 1.00 0.00 C ATOM 735 CG GLN A 50 -5.636 23.280 12.237 1.00 0.00 C ATOM 736 CD GLN A 50 -4.437 22.397 11.953 1.00 0.00 C ATOM 737 OE1 GLN A 50 -3.991 22.284 10.811 1.00 0.00 O ATOM 738 NE2 GLN A 50 -3.907 21.765 12.994 1.00 0.00 N ATOM 0 H GLN A 50 -5.242 26.316 9.237 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.950 25.910 12.145 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -6.933 24.631 11.201 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -5.813 23.772 10.162 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -5.473 23.818 13.171 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -6.517 22.655 12.379 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -4.309 21.887 13.924 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.098 21.157 12.864 1.00 0.00 H new ATOM 747 N CYS A 51 -2.709 24.882 11.806 1.00 0.00 N ATOM 748 CA CYS A 51 -1.327 24.465 11.602 1.00 0.00 C ATOM 749 C CYS A 51 -1.074 23.097 12.229 1.00 0.00 C ATOM 750 O CYS A 51 -1.384 22.872 13.399 1.00 0.00 O ATOM 751 CB CYS A 51 -0.368 25.497 12.197 1.00 0.00 C ATOM 752 SG CYS A 51 1.345 25.356 11.593 1.00 0.00 S ATOM 0 H CYS A 51 -2.964 25.033 12.782 1.00 0.00 H new ATOM 0 HA CYS A 51 -1.150 24.392 10.529 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -0.741 26.496 11.971 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.369 25.395 13.282 1.00 0.00 H new ATOM 757 N PHE A 52 -0.508 22.188 11.443 1.00 0.00 N ATOM 758 CA PHE A 52 -0.214 20.842 11.920 1.00 0.00 C ATOM 759 C PHE A 52 1.280 20.545 11.823 1.00 0.00 C ATOM 760 O PHE A 52 1.948 20.966 10.878 1.00 0.00 O ATOM 761 CB PHE A 52 -1.004 19.808 11.116 1.00 0.00 C ATOM 762 CG PHE A 52 -2.009 19.050 11.936 1.00 0.00 C ATOM 763 CD1 PHE A 52 -1.622 18.383 13.087 1.00 0.00 C ATOM 764 CD2 PHE A 52 -3.340 19.006 11.556 1.00 0.00 C ATOM 765 CE1 PHE A 52 -2.544 17.685 13.843 1.00 0.00 C ATOM 766 CE2 PHE A 52 -4.268 18.310 12.308 1.00 0.00 C ATOM 767 CZ PHE A 52 -3.869 17.649 13.454 1.00 0.00 C ATOM 0 H PHE A 52 -0.244 22.359 10.473 1.00 0.00 H new ATOM 0 HA PHE A 52 -0.512 20.782 12.967 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -1.520 20.312 10.299 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -0.308 19.101 10.665 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.588 18.409 13.397 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -3.657 19.522 10.661 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -2.229 17.168 14.737 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -5.303 18.283 12.000 1.00 0.00 H new ATOM 0 HZ PHE A 52 -4.592 17.105 14.044 1.00 0.00 H new ATOM 777 N CYS A 53 1.798 19.818 12.808 1.00 0.00 N ATOM 778 CA CYS A 53 3.212 19.465 12.835 1.00 0.00 C ATOM 779 C CYS A 53 3.413 17.996 12.473 1.00 0.00 C ATOM 780 O CYS A 53 2.595 17.142 12.816 1.00 0.00 O ATOM 781 CB CYS A 53 3.802 19.746 14.219 1.00 0.00 C ATOM 782 SG CYS A 53 3.575 21.460 14.790 1.00 0.00 S ATOM 0 H CYS A 53 1.259 19.462 13.598 1.00 0.00 H new ATOM 0 HA CYS A 53 3.728 20.077 12.095 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.344 19.070 14.941 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.868 19.519 14.201 1.00 0.00 H new ATOM 787 N THR A 54 4.509 17.708 11.778 1.00 0.00 N ATOM 788 CA THR A 54 4.819 16.344 11.368 1.00 0.00 C ATOM 789 C THR A 54 6.048 15.817 12.098 1.00 0.00 C ATOM 790 O THR A 54 7.005 16.554 12.339 1.00 0.00 O ATOM 791 CB THR A 54 5.059 16.255 9.849 1.00 0.00 C ATOM 792 OG1 THR A 54 6.359 16.762 9.528 1.00 0.00 O ATOM 793 CG2 THR A 54 4.001 17.038 9.087 1.00 0.00 C ATOM 0 H THR A 54 5.197 18.402 11.487 1.00 0.00 H new ATOM 0 HA THR A 54 3.956 15.731 11.628 1.00 0.00 H new ATOM 0 HB THR A 54 4.995 15.208 9.554 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.504 16.701 8.561 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.191 16.960 8.017 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.015 16.630 9.311 1.00 0.00 H new ATOM 0 HG23 THR A 54 4.037 18.085 9.387 1.00 0.00 H new ATOM 801 N LYS A 55 6.019 14.535 12.447 1.00 0.00 N ATOM 802 CA LYS A 55 7.132 13.906 13.148 1.00 0.00 C ATOM 803 C LYS A 55 7.332 12.470 12.674 1.00 0.00 C ATOM 804 O LYS A 55 6.436 11.849 12.103 1.00 0.00 O ATOM 805 CB LYS A 55 6.888 13.927 14.658 1.00 0.00 C ATOM 806 CG LYS A 55 6.073 12.747 15.159 1.00 0.00 C ATOM 807 CD LYS A 55 4.699 12.703 14.511 1.00 0.00 C ATOM 808 CE LYS A 55 3.645 12.180 15.475 1.00 0.00 C ATOM 809 NZ LYS A 55 2.386 12.971 15.402 1.00 0.00 N ATOM 0 H LYS A 55 5.235 13.911 12.255 1.00 0.00 H new ATOM 0 HA LYS A 55 8.036 14.473 12.925 1.00 0.00 H new ATOM 0 HB2 LYS A 55 7.849 13.939 15.173 1.00 0.00 H new ATOM 0 HB3 LYS A 55 6.374 14.851 14.922 1.00 0.00 H new ATOM 0 HG2 LYS A 55 6.606 11.820 14.948 1.00 0.00 H new ATOM 0 HG3 LYS A 55 5.964 12.812 16.242 1.00 0.00 H new ATOM 0 HD2 LYS A 55 4.422 13.702 14.174 1.00 0.00 H new ATOM 0 HD3 LYS A 55 4.733 12.067 13.627 1.00 0.00 H new ATOM 0 HE2 LYS A 55 3.431 11.136 15.248 1.00 0.00 H new ATOM 0 HE3 LYS A 55 4.035 12.212 16.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 2.113 13.278 16.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 2.535 13.806 14.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 1.629 12.383 14.998 1.00 0.00 H new ATOM 823 N PRO A 56 8.535 11.928 12.917 1.00 0.00 N ATOM 824 CA PRO A 56 8.879 10.558 12.525 1.00 0.00 C ATOM 825 C PRO A 56 8.134 9.515 13.349 1.00 0.00 C ATOM 826 O PRO A 56 8.679 8.956 14.302 1.00 0.00 O ATOM 827 CB PRO A 56 10.384 10.479 12.796 1.00 0.00 C ATOM 828 CG PRO A 56 10.632 11.501 13.851 1.00 0.00 C ATOM 829 CD PRO A 56 9.651 12.611 13.593 1.00 0.00 C ATOM 0 HA PRO A 56 8.607 10.350 11.490 1.00 0.00 H new ATOM 0 HB2 PRO A 56 10.674 9.484 13.133 1.00 0.00 H new ATOM 0 HB3 PRO A 56 10.960 10.691 11.896 1.00 0.00 H new ATOM 0 HG2 PRO A 56 10.489 11.078 14.845 1.00 0.00 H new ATOM 0 HG3 PRO A 56 11.657 11.868 13.805 1.00 0.00 H new ATOM 0 HD2 PRO A 56 9.329 13.087 14.519 1.00 0.00 H new ATOM 0 HD3 PRO A 56 10.083 13.392 12.967 1.00 0.00 H new ATOM 837 N CYS A 57 6.885 9.256 12.977 1.00 0.00 N ATOM 838 CA CYS A 57 6.063 8.279 13.682 1.00 0.00 C ATOM 839 C CYS A 57 6.796 6.946 13.814 1.00 0.00 C ATOM 840 O CYS A 57 7.850 6.742 13.212 1.00 0.00 O ATOM 841 CB CYS A 57 4.736 8.073 12.949 1.00 0.00 C ATOM 842 SG CYS A 57 3.302 7.865 14.053 1.00 0.00 S ATOM 0 H CYS A 57 6.419 9.709 12.191 1.00 0.00 H new ATOM 0 HA CYS A 57 5.862 8.664 14.682 1.00 0.00 H new ATOM 0 HB2 CYS A 57 4.557 8.927 12.296 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.819 7.194 12.309 1.00 0.00 H new