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 36 SER OG : rot -35:sc= 0.813 USER MOD Set 1.2: A 55 LYS NZ :NH3+ -135:sc= 0.837 (180deg=-0.114) USER MOD Set 2.1: A 17 LYS NZ :NH3+ 154:sc= -0.675 (180deg=-0.25) USER MOD Set 2.2: A 50 GLN : amide:sc= -1.4 X(o=-2.1,f=-1.9) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.0365 X(o=-0.036,f=-0.13) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -0.0935 K(o=-0.094,f=-0.69) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.371 K(o=-0.37,f=-3.6!) 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 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -52:sc= 0.216 USER MOD Single : A 42 CYS SG : rot 146:sc= -28.8! USER MOD Single : A 43 ASN : amide:sc= -0.0266 X(o=-0.027,f=-0.4) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= -2.29 USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 7 7.014 4.901 9.019 1.00 0.00 N ATOM 89 CA PRO A 7 5.673 5.420 9.302 1.00 0.00 C ATOM 90 C PRO A 7 5.700 6.868 9.777 1.00 0.00 C ATOM 91 O PRO A 7 6.351 7.193 10.770 1.00 0.00 O ATOM 92 CB PRO A 7 5.165 4.501 10.415 1.00 0.00 C ATOM 93 CG PRO A 7 6.397 3.995 11.082 1.00 0.00 C ATOM 94 CD PRO A 7 7.438 3.889 10.001 1.00 0.00 C ATOM 0 HA PRO A 7 5.042 5.425 8.413 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.530 5.042 11.116 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.569 3.683 10.011 1.00 0.00 H new ATOM 0 HG2 PRO A 7 6.721 4.674 11.871 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.219 3.026 11.549 1.00 0.00 H new ATOM 0 HD2 PRO A 7 8.438 4.095 10.384 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.463 2.891 9.564 1.00 0.00 H new ATOM 102 N ILE A 8 4.988 7.734 9.063 1.00 0.00 N ATOM 103 CA ILE A 8 4.930 9.147 9.414 1.00 0.00 C ATOM 104 C ILE A 8 3.608 9.491 10.091 1.00 0.00 C ATOM 105 O ILE A 8 2.537 9.115 9.614 1.00 0.00 O ATOM 106 CB ILE A 8 5.107 10.043 8.174 1.00 0.00 C ATOM 107 CG1 ILE A 8 6.453 9.763 7.503 1.00 0.00 C ATOM 108 CG2 ILE A 8 4.996 11.510 8.560 1.00 0.00 C ATOM 109 CD1 ILE A 8 7.641 10.228 8.316 1.00 0.00 C ATOM 0 H ILE A 8 4.444 7.481 8.238 1.00 0.00 H new ATOM 0 HA ILE A 8 5.750 9.334 10.107 1.00 0.00 H new ATOM 0 HB ILE A 8 4.314 9.814 7.463 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.544 8.692 7.322 1.00 0.00 H new ATOM 0 HG13 ILE A 8 6.474 10.254 6.530 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.123 12.130 7.673 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.015 11.698 8.997 1.00 0.00 H new ATOM 0 HG23 ILE A 8 5.770 11.754 9.288 1.00 0.00 H new ATOM 0 HD11 ILE A 8 8.562 9.997 7.780 1.00 0.00 H new ATOM 0 HD12 ILE A 8 7.574 11.304 8.476 1.00 0.00 H new ATOM 0 HD13 ILE A 8 7.645 9.718 9.279 1.00 0.00 H new ATOM 121 N CYS A 9 3.690 10.210 11.206 1.00 0.00 N ATOM 122 CA CYS A 9 2.500 10.608 11.949 1.00 0.00 C ATOM 123 C CYS A 9 2.439 12.124 12.107 1.00 0.00 C ATOM 124 O CYS A 9 3.445 12.817 11.955 1.00 0.00 O ATOM 125 CB CYS A 9 2.487 9.940 13.326 1.00 0.00 C ATOM 126 SG CYS A 9 3.707 10.621 14.495 1.00 0.00 S ATOM 0 H CYS A 9 4.568 10.529 11.615 1.00 0.00 H new ATOM 0 HA CYS A 9 1.625 10.284 11.386 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.491 10.041 13.757 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.674 8.873 13.202 1.00 0.00 H new ATOM 131 N LYS A 10 1.251 12.634 12.414 1.00 0.00 N ATOM 132 CA LYS A 10 1.056 14.068 12.595 1.00 0.00 C ATOM 133 C LYS A 10 0.576 14.377 14.009 1.00 0.00 C ATOM 134 O LYS A 10 0.006 13.519 14.683 1.00 0.00 O ATOM 135 CB LYS A 10 0.048 14.599 11.574 1.00 0.00 C ATOM 136 CG LYS A 10 -1.374 14.123 11.819 1.00 0.00 C ATOM 137 CD LYS A 10 -2.018 13.609 10.543 1.00 0.00 C ATOM 138 CE LYS A 10 -3.484 13.266 10.757 1.00 0.00 C ATOM 139 NZ LYS A 10 -3.829 11.930 10.198 1.00 0.00 N ATOM 0 H LYS A 10 0.408 12.075 12.543 1.00 0.00 H new ATOM 0 HA LYS A 10 2.015 14.563 12.440 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.066 15.689 11.591 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.358 14.291 10.576 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.370 13.332 12.569 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.968 14.943 12.223 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.930 14.363 9.761 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.484 12.725 10.195 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.709 13.282 11.823 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.107 14.028 10.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.837 11.734 10.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.639 11.922 9.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.253 11.200 10.663 1.00 0.00 H new ATOM 153 N SER A 11 0.808 15.609 14.452 1.00 0.00 N ATOM 154 CA SER A 11 0.400 16.031 15.786 1.00 0.00 C ATOM 155 C SER A 11 0.070 17.521 15.808 1.00 0.00 C ATOM 156 O SER A 11 0.691 18.316 15.102 1.00 0.00 O ATOM 157 CB SER A 11 1.505 15.727 16.800 1.00 0.00 C ATOM 158 OG SER A 11 1.011 15.788 18.127 1.00 0.00 O ATOM 0 H SER A 11 1.276 16.332 13.906 1.00 0.00 H new ATOM 0 HA SER A 11 -0.497 15.474 16.058 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.917 14.736 16.607 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.320 16.440 16.679 1.00 0.00 H new ATOM 0 HG SER A 11 1.736 15.588 18.755 1.00 0.00 H new ATOM 164 N ARG A 12 -0.912 17.891 16.623 1.00 0.00 N ATOM 165 CA ARG A 12 -1.326 19.284 16.737 1.00 0.00 C ATOM 166 C ARG A 12 -0.624 19.967 17.907 1.00 0.00 C ATOM 167 O ARG A 12 -0.875 19.645 19.068 1.00 0.00 O ATOM 168 CB ARG A 12 -2.843 19.374 16.916 1.00 0.00 C ATOM 169 CG ARG A 12 -3.375 18.511 18.048 1.00 0.00 C ATOM 170 CD ARG A 12 -4.352 17.463 17.538 1.00 0.00 C ATOM 171 NE ARG A 12 -4.716 16.503 18.576 1.00 0.00 N ATOM 172 CZ ARG A 12 -5.429 15.406 18.345 1.00 0.00 C ATOM 173 NH1 ARG A 12 -5.851 15.132 17.118 1.00 0.00 N ATOM 174 NH2 ARG A 12 -5.720 14.580 19.342 1.00 0.00 N ATOM 0 H ARG A 12 -1.436 17.246 17.214 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.044 19.797 15.817 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.117 20.412 17.102 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.328 19.078 15.986 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.544 18.020 18.554 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.869 19.142 18.787 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.251 17.955 17.168 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.908 16.934 16.694 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.406 16.684 19.531 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.628 15.764 16.349 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.398 14.289 16.943 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.396 14.787 20.287 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.267 13.738 19.164 1.00 0.00 H new ATOM 188 N SER A 13 0.259 20.910 17.592 1.00 0.00 N ATOM 189 CA SER A 13 1.001 21.634 18.617 1.00 0.00 C ATOM 190 C SER A 13 0.110 22.661 19.310 1.00 0.00 C ATOM 191 O SER A 13 -0.991 22.960 18.844 1.00 0.00 O ATOM 192 CB SER A 13 2.216 22.331 18.000 1.00 0.00 C ATOM 193 OG SER A 13 3.421 21.699 18.396 1.00 0.00 O ATOM 0 H SER A 13 0.477 21.190 16.636 1.00 0.00 H new ATOM 0 HA SER A 13 1.342 20.914 19.361 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.134 22.317 16.913 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.233 23.377 18.305 1.00 0.00 H new ATOM 0 HG SER A 13 4.182 22.161 17.988 1.00 0.00 H new ATOM 199 N HIS A 14 0.593 23.198 20.425 1.00 0.00 N ATOM 200 CA HIS A 14 -0.159 24.192 21.183 1.00 0.00 C ATOM 201 C HIS A 14 0.645 25.480 21.337 1.00 0.00 C ATOM 202 O HIS A 14 0.432 26.246 22.276 1.00 0.00 O ATOM 203 CB HIS A 14 -0.529 23.641 22.561 1.00 0.00 C ATOM 204 CG HIS A 14 -1.677 22.679 22.533 1.00 0.00 C ATOM 205 ND1 HIS A 14 -2.868 22.948 21.892 1.00 0.00 N ATOM 206 CD2 HIS A 14 -1.810 21.444 23.070 1.00 0.00 C ATOM 207 CE1 HIS A 14 -3.685 21.920 22.037 1.00 0.00 C ATOM 208 NE2 HIS A 14 -3.067 20.994 22.748 1.00 0.00 N ATOM 0 H HIS A 14 1.502 22.962 20.824 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.072 24.418 20.633 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.341 23.143 22.990 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -0.778 24.472 23.221 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.066 20.912 23.645 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -4.687 21.849 21.642 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -3.460 20.091 23.015 1.00 0.00 H new ATOM 216 N GLU A 15 1.568 25.710 20.408 1.00 0.00 N ATOM 217 CA GLU A 15 2.404 26.904 20.443 1.00 0.00 C ATOM 218 C GLU A 15 2.279 27.693 19.143 1.00 0.00 C ATOM 219 O GLU A 15 2.190 28.921 19.155 1.00 0.00 O ATOM 220 CB GLU A 15 3.867 26.524 20.682 1.00 0.00 C ATOM 221 CG GLU A 15 4.477 27.191 21.903 1.00 0.00 C ATOM 222 CD GLU A 15 4.412 28.704 21.834 1.00 0.00 C ATOM 223 OE1 GLU A 15 3.329 29.264 22.103 1.00 0.00 O ATOM 224 OE2 GLU A 15 5.444 29.329 21.512 1.00 0.00 O ATOM 0 H GLU A 15 1.755 25.086 19.623 1.00 0.00 H new ATOM 0 HA GLU A 15 2.061 27.532 21.265 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.939 25.442 20.795 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.452 26.792 19.802 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.956 26.849 22.797 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.517 26.880 22.001 1.00 0.00 H new ATOM 231 N TYR A 16 2.273 26.980 18.023 1.00 0.00 N ATOM 232 CA TYR A 16 2.162 27.612 16.714 1.00 0.00 C ATOM 233 C TYR A 16 0.790 27.354 16.099 1.00 0.00 C ATOM 234 O TYR A 16 0.674 27.063 14.908 1.00 0.00 O ATOM 235 CB TYR A 16 3.257 27.095 15.779 1.00 0.00 C ATOM 236 CG TYR A 16 3.848 28.165 14.889 1.00 0.00 C ATOM 237 CD1 TYR A 16 4.808 29.046 15.372 1.00 0.00 C ATOM 238 CD2 TYR A 16 3.447 28.295 13.565 1.00 0.00 C ATOM 239 CE1 TYR A 16 5.351 30.025 14.562 1.00 0.00 C ATOM 240 CE2 TYR A 16 3.985 29.270 12.748 1.00 0.00 C ATOM 241 CZ TYR A 16 4.936 30.133 13.251 1.00 0.00 C ATOM 242 OH TYR A 16 5.474 31.106 12.441 1.00 0.00 O ATOM 0 H TYR A 16 2.344 25.963 17.995 1.00 0.00 H new ATOM 0 HA TYR A 16 2.285 28.687 16.847 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.053 26.650 16.376 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.846 26.302 15.155 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.135 28.964 16.398 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.702 27.622 13.168 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.096 30.702 14.953 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.663 29.356 11.721 1.00 0.00 H new ATOM 0 HH TYR A 16 5.075 31.045 11.548 1.00 0.00 H new ATOM 252 N LYS A 17 -0.249 27.465 16.920 1.00 0.00 N ATOM 253 CA LYS A 17 -1.615 27.247 16.459 1.00 0.00 C ATOM 254 C LYS A 17 -2.302 28.572 16.146 1.00 0.00 C ATOM 255 O LYS A 17 -3.162 29.030 16.897 1.00 0.00 O ATOM 256 CB LYS A 17 -2.416 26.483 17.517 1.00 0.00 C ATOM 257 CG LYS A 17 -2.416 24.978 17.310 1.00 0.00 C ATOM 258 CD LYS A 17 -3.170 24.588 16.050 1.00 0.00 C ATOM 259 CE LYS A 17 -4.612 24.214 16.357 1.00 0.00 C ATOM 260 NZ LYS A 17 -5.557 24.783 15.357 1.00 0.00 N ATOM 0 H LYS A 17 -0.171 27.705 17.908 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.573 26.655 15.545 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.006 26.706 18.502 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.445 26.842 17.511 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.389 24.619 17.246 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.871 24.491 18.173 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.151 25.416 15.342 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.669 23.747 15.570 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.710 23.129 16.373 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.876 24.573 17.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.412 24.193 15.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.818 25.750 15.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.102 24.804 14.422 1.00 0.00 H new ATOM 315 N ILE A 21 -0.109 30.482 6.997 1.00 0.00 N ATOM 316 CA ILE A 21 -0.678 30.114 5.707 1.00 0.00 C ATOM 317 C ILE A 21 0.359 29.429 4.823 1.00 0.00 C ATOM 318 O ILE A 21 0.013 28.733 3.869 1.00 0.00 O ATOM 319 CB ILE A 21 -1.235 31.344 4.966 1.00 0.00 C ATOM 320 CG1 ILE A 21 -2.170 32.137 5.881 1.00 0.00 C ATOM 321 CG2 ILE A 21 -1.963 30.915 3.700 1.00 0.00 C ATOM 322 CD1 ILE A 21 -3.360 31.340 6.367 1.00 0.00 C ATOM 0 HA ILE A 21 -1.494 29.421 5.909 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.402 31.987 4.683 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.606 32.493 6.743 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -2.527 33.018 5.347 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.351 31.795 3.187 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.271 30.388 3.043 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.789 30.254 3.962 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.979 31.966 7.010 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.948 31.006 5.512 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.012 30.473 6.929 1.00 0.00 H new ATOM 334 N GLN A 22 1.632 29.630 5.150 1.00 0.00 N ATOM 335 CA GLN A 22 2.720 29.031 4.386 1.00 0.00 C ATOM 336 C GLN A 22 3.146 27.701 4.998 1.00 0.00 C ATOM 337 O GLN A 22 3.541 27.640 6.163 1.00 0.00 O ATOM 338 CB GLN A 22 3.914 29.984 4.325 1.00 0.00 C ATOM 339 CG GLN A 22 3.630 31.268 3.562 1.00 0.00 C ATOM 340 CD GLN A 22 3.295 32.429 4.478 1.00 0.00 C ATOM 341 OE1 GLN A 22 3.934 32.624 5.512 1.00 0.00 O ATOM 342 NE2 GLN A 22 2.288 33.209 4.101 1.00 0.00 N ATOM 0 H GLN A 22 1.935 30.202 5.938 1.00 0.00 H new ATOM 0 HA GLN A 22 2.361 28.846 3.374 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.220 30.235 5.341 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.754 29.471 3.856 1.00 0.00 H new ATOM 0 HG2 GLN A 22 4.499 31.526 2.957 1.00 0.00 H new ATOM 0 HG3 GLN A 22 2.801 31.102 2.874 1.00 0.00 H new ATOM 0 HE21 GLN A 22 1.785 33.011 3.236 1.00 0.00 H new ATOM 0 HE22 GLN A 22 2.017 34.006 4.677 1.00 0.00 H new ATOM 351 N ASP A 23 3.064 26.637 4.206 1.00 0.00 N ATOM 352 CA ASP A 23 3.442 25.307 4.670 1.00 0.00 C ATOM 353 C ASP A 23 4.894 25.287 5.137 1.00 0.00 C ATOM 354 O ASP A 23 5.223 24.666 6.147 1.00 0.00 O ATOM 355 CB ASP A 23 3.237 24.278 3.557 1.00 0.00 C ATOM 356 CG ASP A 23 4.065 24.586 2.325 1.00 0.00 C ATOM 357 OD1 ASP A 23 5.238 24.159 2.276 1.00 0.00 O ATOM 358 OD2 ASP A 23 3.541 25.252 1.409 1.00 0.00 O ATOM 0 H ASP A 23 2.739 26.670 3.240 1.00 0.00 H new ATOM 0 HA ASP A 23 2.804 25.049 5.515 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.499 23.287 3.929 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.182 24.247 3.284 1.00 0.00 H new ATOM 363 N MET A 24 5.759 25.971 4.394 1.00 0.00 N ATOM 364 CA MET A 24 7.176 26.031 4.733 1.00 0.00 C ATOM 365 C MET A 24 7.376 26.594 6.137 1.00 0.00 C ATOM 366 O MET A 24 8.115 26.028 6.943 1.00 0.00 O ATOM 367 CB MET A 24 7.929 26.890 3.715 1.00 0.00 C ATOM 368 CG MET A 24 9.144 26.199 3.118 1.00 0.00 C ATOM 369 SD MET A 24 9.850 27.110 1.731 1.00 0.00 S ATOM 370 CE MET A 24 11.393 26.230 1.498 1.00 0.00 C ATOM 0 H MET A 24 5.503 26.491 3.554 1.00 0.00 H new ATOM 0 HA MET A 24 7.574 25.016 4.707 1.00 0.00 H new ATOM 0 HB2 MET A 24 7.247 27.167 2.911 1.00 0.00 H new ATOM 0 HB3 MET A 24 8.247 27.815 4.197 1.00 0.00 H new ATOM 0 HG2 MET A 24 9.903 26.076 3.891 1.00 0.00 H new ATOM 0 HG3 MET A 24 8.862 25.200 2.786 1.00 0.00 H new ATOM 0 HE1 MET A 24 11.946 26.677 0.672 1.00 0.00 H new ATOM 0 HE2 MET A 24 11.989 26.292 2.409 1.00 0.00 H new ATOM 0 HE3 MET A 24 11.185 25.184 1.272 1.00 0.00 H new ATOM 380 N ASP A 25 6.714 27.709 6.422 1.00 0.00 N ATOM 381 CA ASP A 25 6.819 28.347 7.729 1.00 0.00 C ATOM 382 C ASP A 25 6.337 27.410 8.832 1.00 0.00 C ATOM 383 O ASP A 25 7.023 27.209 9.835 1.00 0.00 O ATOM 384 CB ASP A 25 6.007 29.644 7.754 1.00 0.00 C ATOM 385 CG ASP A 25 6.779 30.821 7.190 1.00 0.00 C ATOM 386 OD1 ASP A 25 7.719 30.590 6.402 1.00 0.00 O ATOM 387 OD2 ASP A 25 6.442 31.972 7.538 1.00 0.00 O ATOM 0 H ASP A 25 6.099 28.190 5.766 1.00 0.00 H new ATOM 0 HA ASP A 25 7.869 28.580 7.908 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.090 29.506 7.181 1.00 0.00 H new ATOM 0 HB3 ASP A 25 5.712 29.865 8.780 1.00 0.00 H new ATOM 392 N CYS A 26 5.153 26.838 8.640 1.00 0.00 N ATOM 393 CA CYS A 26 4.577 25.923 9.618 1.00 0.00 C ATOM 394 C CYS A 26 5.534 24.772 9.914 1.00 0.00 C ATOM 395 O CYS A 26 5.629 24.307 11.049 1.00 0.00 O ATOM 396 CB CYS A 26 3.243 25.374 9.110 1.00 0.00 C ATOM 397 SG CYS A 26 1.781 26.217 9.797 1.00 0.00 S ATOM 0 H CYS A 26 4.573 26.992 7.815 1.00 0.00 H new ATOM 0 HA CYS A 26 4.406 26.477 10.541 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.219 25.456 8.023 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.184 24.313 9.351 1.00 0.00 H new ATOM 402 N ASN A 27 6.241 24.317 8.884 1.00 0.00 N ATOM 403 CA ASN A 27 7.190 23.220 9.034 1.00 0.00 C ATOM 404 C ASN A 27 8.303 23.593 10.008 1.00 0.00 C ATOM 405 O ASN A 27 8.603 22.846 10.939 1.00 0.00 O ATOM 406 CB ASN A 27 7.789 22.848 7.676 1.00 0.00 C ATOM 407 CG ASN A 27 8.525 21.523 7.712 1.00 0.00 C ATOM 408 OD1 ASN A 27 7.933 20.465 7.498 1.00 0.00 O ATOM 409 ND2 ASN A 27 9.824 21.575 7.984 1.00 0.00 N ATOM 0 H ASN A 27 6.174 24.691 7.937 1.00 0.00 H new ATOM 0 HA ASN A 27 6.653 22.360 9.435 1.00 0.00 H new ATOM 0 HB2 ASN A 27 6.994 22.798 6.932 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.475 23.633 7.357 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.372 20.715 8.022 1.00 0.00 H new ATOM 0 HD22 ASN A 27 10.274 22.474 8.155 1.00 0.00 H new ATOM 416 N ALA A 28 8.911 24.754 9.788 1.00 0.00 N ATOM 417 CA ALA A 28 9.989 25.227 10.647 1.00 0.00 C ATOM 418 C ALA A 28 9.486 25.495 12.061 1.00 0.00 C ATOM 419 O ALA A 28 10.220 25.325 13.034 1.00 0.00 O ATOM 420 CB ALA A 28 10.618 26.483 10.062 1.00 0.00 C ATOM 0 H ALA A 28 8.675 25.384 9.022 1.00 0.00 H new ATOM 0 HA ALA A 28 10.747 24.446 10.701 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.422 26.825 10.714 1.00 0.00 H new ATOM 0 HB2 ALA A 28 11.022 26.261 9.074 1.00 0.00 H new ATOM 0 HB3 ALA A 28 9.862 27.263 9.978 1.00 0.00 H new ATOM 426 N ALA A 29 8.229 25.916 12.168 1.00 0.00 N ATOM 427 CA ALA A 29 7.628 26.206 13.463 1.00 0.00 C ATOM 428 C ALA A 29 7.635 24.973 14.360 1.00 0.00 C ATOM 429 O ALA A 29 7.974 25.054 15.541 1.00 0.00 O ATOM 430 CB ALA A 29 6.208 26.721 13.282 1.00 0.00 C ATOM 0 H ALA A 29 7.608 26.064 11.372 1.00 0.00 H new ATOM 0 HA ALA A 29 8.224 26.979 13.948 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.771 26.934 14.258 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.225 27.633 12.685 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.609 25.966 12.773 1.00 0.00 H new ATOM 436 N CYS A 30 7.259 23.832 13.793 1.00 0.00 N ATOM 437 CA CYS A 30 7.220 22.582 14.541 1.00 0.00 C ATOM 438 C CYS A 30 8.629 22.125 14.910 1.00 0.00 C ATOM 439 O CYS A 30 8.950 21.954 16.086 1.00 0.00 O ATOM 440 CB CYS A 30 6.518 21.496 13.724 1.00 0.00 C ATOM 441 SG CYS A 30 4.939 22.026 12.985 1.00 0.00 S ATOM 0 H CYS A 30 6.977 23.748 12.817 1.00 0.00 H new ATOM 0 HA CYS A 30 6.660 22.755 15.460 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.186 21.165 12.929 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.335 20.634 14.366 1.00 0.00 H new ATOM 446 N VAL A 31 9.466 21.930 13.896 1.00 0.00 N ATOM 447 CA VAL A 31 10.841 21.494 14.112 1.00 0.00 C ATOM 448 C VAL A 31 11.569 22.431 15.070 1.00 0.00 C ATOM 449 O VAL A 31 12.554 22.048 15.702 1.00 0.00 O ATOM 450 CB VAL A 31 11.622 21.423 12.787 1.00 0.00 C ATOM 451 CG1 VAL A 31 11.394 20.083 12.104 1.00 0.00 C ATOM 452 CG2 VAL A 31 11.225 22.572 11.872 1.00 0.00 C ATOM 0 H VAL A 31 9.216 22.067 12.917 1.00 0.00 H new ATOM 0 HA VAL A 31 10.793 20.497 14.549 1.00 0.00 H new ATOM 0 HB VAL A 31 12.686 21.515 13.007 1.00 0.00 H new ATOM 0 HG11 VAL A 31 11.954 20.051 11.169 1.00 0.00 H new ATOM 0 HG12 VAL A 31 11.733 19.279 12.758 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.332 19.957 11.895 1.00 0.00 H new ATOM 0 HG21 VAL A 31 11.787 22.506 10.940 1.00 0.00 H new ATOM 0 HG22 VAL A 31 10.158 22.514 11.657 1.00 0.00 H new ATOM 0 HG23 VAL A 31 11.445 23.520 12.362 1.00 0.00 H new ATOM 462 N LYS A 32 11.079 23.662 15.172 1.00 0.00 N ATOM 463 CA LYS A 32 11.681 24.655 16.054 1.00 0.00 C ATOM 464 C LYS A 32 10.983 24.673 17.410 1.00 0.00 C ATOM 465 O LYS A 32 11.555 25.115 18.406 1.00 0.00 O ATOM 466 CB LYS A 32 11.613 26.043 15.414 1.00 0.00 C ATOM 467 CG LYS A 32 12.462 27.083 16.125 1.00 0.00 C ATOM 468 CD LYS A 32 11.610 28.016 16.969 1.00 0.00 C ATOM 469 CE LYS A 32 11.153 29.228 16.172 1.00 0.00 C ATOM 470 NZ LYS A 32 9.842 29.746 16.652 1.00 0.00 N ATOM 0 H LYS A 32 10.266 23.996 14.654 1.00 0.00 H new ATOM 0 HA LYS A 32 12.725 24.383 16.207 1.00 0.00 H new ATOM 0 HB2 LYS A 32 11.936 25.971 14.375 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.576 26.378 15.403 1.00 0.00 H new ATOM 0 HG2 LYS A 32 13.195 26.584 16.759 1.00 0.00 H new ATOM 0 HG3 LYS A 32 13.020 27.663 15.390 1.00 0.00 H new ATOM 0 HD2 LYS A 32 10.740 27.477 17.344 1.00 0.00 H new ATOM 0 HD3 LYS A 32 12.180 28.345 17.838 1.00 0.00 H new ATOM 0 HE2 LYS A 32 11.903 30.015 16.246 1.00 0.00 H new ATOM 0 HE3 LYS A 32 11.074 28.961 15.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.566 30.572 16.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.120 29.003 16.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.924 30.025 17.651 1.00 0.00 H new ATOM 484 N GLU A 33 9.745 24.190 17.440 1.00 0.00 N ATOM 485 CA GLU A 33 8.971 24.151 18.675 1.00 0.00 C ATOM 486 C GLU A 33 9.508 23.081 19.620 1.00 0.00 C ATOM 487 O GLU A 33 9.652 23.313 20.821 1.00 0.00 O ATOM 488 CB GLU A 33 7.496 23.884 18.369 1.00 0.00 C ATOM 489 CG GLU A 33 6.606 25.102 18.551 1.00 0.00 C ATOM 490 CD GLU A 33 6.767 25.744 19.916 1.00 0.00 C ATOM 491 OE1 GLU A 33 6.728 25.008 20.924 1.00 0.00 O ATOM 492 OE2 GLU A 33 6.931 26.980 19.975 1.00 0.00 O ATOM 0 H GLU A 33 9.257 23.821 16.624 1.00 0.00 H new ATOM 0 HA GLU A 33 9.064 25.121 19.163 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.405 23.528 17.343 1.00 0.00 H new ATOM 0 HB3 GLU A 33 7.139 23.083 19.017 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.838 25.836 17.779 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.565 24.811 18.411 1.00 0.00 H new ATOM 499 N SER A 34 9.802 21.907 19.070 1.00 0.00 N ATOM 500 CA SER A 34 10.319 20.798 19.864 1.00 0.00 C ATOM 501 C SER A 34 11.595 20.236 19.246 1.00 0.00 C ATOM 502 O SER A 34 12.163 20.824 18.327 1.00 0.00 O ATOM 503 CB SER A 34 9.266 19.694 19.983 1.00 0.00 C ATOM 504 OG SER A 34 9.010 19.378 21.341 1.00 0.00 O ATOM 0 H SER A 34 9.691 21.699 18.078 1.00 0.00 H new ATOM 0 HA SER A 34 10.554 21.174 20.860 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.343 20.014 19.500 1.00 0.00 H new ATOM 0 HB3 SER A 34 9.608 18.803 19.457 1.00 0.00 H new ATOM 0 HG SER A 34 8.333 18.671 21.390 1.00 0.00 H new ATOM 510 N GLU A 35 12.039 19.093 19.759 1.00 0.00 N ATOM 511 CA GLU A 35 13.249 18.451 19.258 1.00 0.00 C ATOM 512 C GLU A 35 12.967 17.011 18.838 1.00 0.00 C ATOM 513 O GLU A 35 13.872 16.178 18.791 1.00 0.00 O ATOM 514 CB GLU A 35 14.346 18.476 20.324 1.00 0.00 C ATOM 515 CG GLU A 35 13.879 18.000 21.689 1.00 0.00 C ATOM 516 CD GLU A 35 14.026 19.064 22.760 1.00 0.00 C ATOM 517 OE1 GLU A 35 15.169 19.500 23.011 1.00 0.00 O ATOM 518 OE2 GLU A 35 12.998 19.460 23.347 1.00 0.00 O ATOM 0 H GLU A 35 11.580 18.593 20.520 1.00 0.00 H new ATOM 0 HA GLU A 35 13.589 19.007 18.384 1.00 0.00 H new ATOM 0 HB2 GLU A 35 15.175 17.850 19.995 1.00 0.00 H new ATOM 0 HB3 GLU A 35 14.730 19.492 20.415 1.00 0.00 H new ATOM 0 HG2 GLU A 35 12.834 17.696 21.626 1.00 0.00 H new ATOM 0 HG3 GLU A 35 14.451 17.118 21.977 1.00 0.00 H new ATOM 525 N SER A 36 11.705 16.726 18.533 1.00 0.00 N ATOM 526 CA SER A 36 11.301 15.387 18.121 1.00 0.00 C ATOM 527 C SER A 36 10.646 15.416 16.743 1.00 0.00 C ATOM 528 O SER A 36 10.763 14.468 15.967 1.00 0.00 O ATOM 529 CB SER A 36 10.336 14.785 19.144 1.00 0.00 C ATOM 530 OG SER A 36 10.351 13.369 19.087 1.00 0.00 O ATOM 0 H SER A 36 10.944 17.405 18.564 1.00 0.00 H new ATOM 0 HA SER A 36 12.195 14.766 18.066 1.00 0.00 H new ATOM 0 HB2 SER A 36 10.611 15.115 20.146 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.326 15.149 18.954 1.00 0.00 H new ATOM 0 HG SER A 36 10.475 13.080 18.159 1.00 0.00 H new ATOM 536 N TYR A 37 9.957 16.512 16.447 1.00 0.00 N ATOM 537 CA TYR A 37 9.280 16.666 15.164 1.00 0.00 C ATOM 538 C TYR A 37 10.265 17.080 14.075 1.00 0.00 C ATOM 539 O TYR A 37 11.086 17.977 14.271 1.00 0.00 O ATOM 540 CB TYR A 37 8.161 17.702 15.275 1.00 0.00 C ATOM 541 CG TYR A 37 7.202 17.438 16.414 1.00 0.00 C ATOM 542 CD1 TYR A 37 7.449 17.940 17.686 1.00 0.00 C ATOM 543 CD2 TYR A 37 6.050 16.686 16.219 1.00 0.00 C ATOM 544 CE1 TYR A 37 6.576 17.701 18.730 1.00 0.00 C ATOM 545 CE2 TYR A 37 5.171 16.443 17.256 1.00 0.00 C ATOM 546 CZ TYR A 37 5.438 16.952 18.510 1.00 0.00 C ATOM 547 OH TYR A 37 4.566 16.711 19.546 1.00 0.00 O ATOM 0 H TYR A 37 9.852 17.307 17.077 1.00 0.00 H new ATOM 0 HA TYR A 37 8.848 15.703 14.892 1.00 0.00 H new ATOM 0 HB2 TYR A 37 8.603 18.690 15.405 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.603 17.723 14.339 1.00 0.00 H new ATOM 0 HD1 TYR A 37 8.338 18.527 17.862 1.00 0.00 H new ATOM 0 HD2 TYR A 37 5.838 16.284 15.239 1.00 0.00 H new ATOM 0 HE1 TYR A 37 6.783 18.098 19.713 1.00 0.00 H new ATOM 0 HE2 TYR A 37 4.279 15.858 17.086 1.00 0.00 H new ATOM 0 HH TYR A 37 3.816 16.169 19.223 1.00 0.00 H new ATOM 557 N THR A 38 10.177 16.419 12.924 1.00 0.00 N ATOM 558 CA THR A 38 11.059 16.716 11.803 1.00 0.00 C ATOM 559 C THR A 38 10.261 17.105 10.564 1.00 0.00 C ATOM 560 O THR A 38 10.701 16.884 9.436 1.00 0.00 O ATOM 561 CB THR A 38 11.960 15.514 11.463 1.00 0.00 C ATOM 562 OG1 THR A 38 13.074 15.944 10.673 1.00 0.00 O ATOM 563 CG2 THR A 38 11.178 14.448 10.710 1.00 0.00 C ATOM 0 H THR A 38 9.503 15.674 12.745 1.00 0.00 H new ATOM 0 HA THR A 38 11.685 17.555 12.107 1.00 0.00 H new ATOM 0 HB THR A 38 12.323 15.084 12.397 1.00 0.00 H new ATOM 0 HG1 THR A 38 12.750 16.454 9.901 1.00 0.00 H new ATOM 0 HG21 THR A 38 11.835 13.609 10.481 1.00 0.00 H new ATOM 0 HG22 THR A 38 10.349 14.102 11.327 1.00 0.00 H new ATOM 0 HG23 THR A 38 10.790 14.869 9.783 1.00 0.00 H new ATOM 571 N GLY A 39 9.086 17.687 10.781 1.00 0.00 N ATOM 572 CA GLY A 39 8.245 18.098 9.671 1.00 0.00 C ATOM 573 C GLY A 39 6.954 18.746 10.131 1.00 0.00 C ATOM 574 O GLY A 39 6.676 18.812 11.327 1.00 0.00 O ATOM 0 H GLY A 39 8.701 17.881 11.705 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.795 18.798 9.042 1.00 0.00 H new ATOM 0 HA3 GLY A 39 8.013 17.230 9.054 1.00 0.00 H new ATOM 578 N GLY A 40 6.164 19.228 9.177 1.00 0.00 N ATOM 579 CA GLY A 40 4.905 19.870 9.510 1.00 0.00 C ATOM 580 C GLY A 40 4.254 20.528 8.310 1.00 0.00 C ATOM 581 O GLY A 40 4.940 20.989 7.397 1.00 0.00 O ATOM 0 H GLY A 40 6.373 19.186 8.179 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.223 19.130 9.929 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.076 20.619 10.283 1.00 0.00 H new ATOM 585 N PHE A 41 2.926 20.572 8.309 1.00 0.00 N ATOM 586 CA PHE A 41 2.182 21.176 7.210 1.00 0.00 C ATOM 587 C PHE A 41 1.129 22.148 7.736 1.00 0.00 C ATOM 588 O PHE A 41 0.587 21.963 8.826 1.00 0.00 O ATOM 589 CB PHE A 41 1.513 20.092 6.362 1.00 0.00 C ATOM 590 CG PHE A 41 2.289 19.735 5.127 1.00 0.00 C ATOM 591 CD1 PHE A 41 3.601 19.299 5.218 1.00 0.00 C ATOM 592 CD2 PHE A 41 1.705 19.833 3.874 1.00 0.00 C ATOM 593 CE1 PHE A 41 4.317 18.970 4.082 1.00 0.00 C ATOM 594 CE2 PHE A 41 2.416 19.505 2.734 1.00 0.00 C ATOM 595 CZ PHE A 41 3.724 19.072 2.839 1.00 0.00 C ATOM 0 H PHE A 41 2.343 20.197 9.057 1.00 0.00 H new ATOM 0 HA PHE A 41 2.886 21.730 6.589 1.00 0.00 H new ATOM 0 HB2 PHE A 41 1.380 19.197 6.970 1.00 0.00 H new ATOM 0 HB3 PHE A 41 0.519 20.431 6.072 1.00 0.00 H new ATOM 0 HD1 PHE A 41 4.070 19.215 6.187 1.00 0.00 H new ATOM 0 HD2 PHE A 41 0.682 20.170 3.787 1.00 0.00 H new ATOM 0 HE1 PHE A 41 5.340 18.633 4.167 1.00 0.00 H new ATOM 0 HE2 PHE A 41 1.950 19.587 1.763 1.00 0.00 H new ATOM 0 HZ PHE A 41 4.281 18.814 1.951 1.00 0.00 H new ATOM 605 N CYS A 42 0.845 23.183 6.953 1.00 0.00 N ATOM 606 CA CYS A 42 -0.141 24.186 7.338 1.00 0.00 C ATOM 607 C CYS A 42 -1.272 24.257 6.316 1.00 0.00 C ATOM 608 O CYS A 42 -1.043 24.134 5.113 1.00 0.00 O ATOM 609 CB CYS A 42 0.523 25.557 7.477 1.00 0.00 C ATOM 610 SG CYS A 42 0.748 26.103 9.200 1.00 0.00 S ATOM 0 H CYS A 42 1.284 23.349 6.047 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.562 23.895 8.300 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.496 25.529 6.986 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.080 26.296 6.949 1.00 0.00 H new ATOM 0 HG CYS A 42 1.849 26.788 9.298 1.00 0.00 H new ATOM 615 N ASN A 43 -2.491 24.457 6.804 1.00 0.00 N ATOM 616 CA ASN A 43 -3.658 24.544 5.933 1.00 0.00 C ATOM 617 C ASN A 43 -4.647 25.583 6.452 1.00 0.00 C ATOM 618 O ASN A 43 -4.958 25.621 7.642 1.00 0.00 O ATOM 619 CB ASN A 43 -4.344 23.180 5.826 1.00 0.00 C ATOM 620 CG ASN A 43 -4.500 22.504 7.175 1.00 0.00 C ATOM 621 OD1 ASN A 43 -3.540 21.965 7.726 1.00 0.00 O ATOM 622 ND2 ASN A 43 -5.714 22.529 7.712 1.00 0.00 N ATOM 0 H ASN A 43 -2.697 24.562 7.797 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.320 24.852 4.944 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -5.326 23.305 5.370 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -3.765 22.536 5.165 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -5.880 22.090 8.617 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -6.480 22.988 7.219 1.00 0.00 H new ATOM 629 N GLY A 44 -5.140 26.426 5.549 1.00 0.00 N ATOM 630 CA GLY A 44 -6.089 27.454 5.934 1.00 0.00 C ATOM 631 C GLY A 44 -7.526 27.037 5.691 1.00 0.00 C ATOM 632 O GLY A 44 -7.955 26.904 4.544 1.00 0.00 O ATOM 0 H GLY A 44 -4.899 26.415 4.558 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -5.956 27.690 6.990 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -5.879 28.366 5.375 1.00 0.00 H new ATOM 636 N ARG A 45 -8.271 26.829 6.771 1.00 0.00 N ATOM 637 CA ARG A 45 -9.667 26.422 6.669 1.00 0.00 C ATOM 638 C ARG A 45 -10.513 27.109 7.737 1.00 0.00 C ATOM 639 O ARG A 45 -10.003 27.619 8.735 1.00 0.00 O ATOM 640 CB ARG A 45 -9.789 24.903 6.806 1.00 0.00 C ATOM 641 CG ARG A 45 -9.700 24.164 5.481 1.00 0.00 C ATOM 642 CD ARG A 45 -9.777 22.658 5.678 1.00 0.00 C ATOM 643 NE ARG A 45 -11.116 22.139 5.411 1.00 0.00 N ATOM 644 CZ ARG A 45 -11.580 21.894 4.191 1.00 0.00 C ATOM 645 NH1 ARG A 45 -10.817 22.119 3.130 1.00 0.00 N ATOM 646 NH2 ARG A 45 -12.809 21.422 4.030 1.00 0.00 N ATOM 0 H ARG A 45 -7.931 26.936 7.727 1.00 0.00 H new ATOM 0 HA ARG A 45 -10.036 26.722 5.688 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -9.002 24.542 7.468 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -10.740 24.665 7.282 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -10.509 24.489 4.827 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -8.765 24.420 4.982 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -9.060 22.169 5.018 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -9.489 22.411 6.700 1.00 0.00 H new ATOM 0 HE ARG A 45 -11.729 21.955 6.205 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -9.871 22.481 3.250 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -11.176 21.930 2.194 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -13.399 21.247 4.844 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -13.164 21.234 3.093 1.00 0.00 H new ATOM 660 N PRO A 46 -11.838 27.124 7.524 1.00 0.00 N ATOM 661 CA PRO A 46 -12.782 27.746 8.457 1.00 0.00 C ATOM 662 C PRO A 46 -12.903 26.968 9.763 1.00 0.00 C ATOM 663 O PRO A 46 -12.793 25.743 9.797 1.00 0.00 O ATOM 664 CB PRO A 46 -14.108 27.715 7.692 1.00 0.00 C ATOM 665 CG PRO A 46 -13.968 26.580 6.738 1.00 0.00 C ATOM 666 CD PRO A 46 -12.515 26.536 6.356 1.00 0.00 C ATOM 0 HA PRO A 46 -12.466 28.747 8.750 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -14.951 27.564 8.366 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -14.284 28.654 7.167 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -14.279 25.642 7.199 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -14.598 26.728 5.861 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -12.179 25.516 6.168 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -12.320 27.108 5.449 1.00 0.00 H new ATOM 674 N PRO A 47 -13.134 27.696 10.866 1.00 0.00 N ATOM 675 CA PRO A 47 -13.265 29.156 10.839 1.00 0.00 C ATOM 676 C PRO A 47 -11.942 29.851 10.539 1.00 0.00 C ATOM 677 O PRO A 47 -11.868 30.716 9.666 1.00 0.00 O ATOM 678 CB PRO A 47 -13.739 29.496 12.254 1.00 0.00 C ATOM 679 CG PRO A 47 -13.245 28.372 13.099 1.00 0.00 C ATOM 680 CD PRO A 47 -13.284 27.149 12.226 1.00 0.00 C ATOM 0 HA PRO A 47 -13.945 29.490 10.055 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -13.334 30.451 12.589 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -14.825 29.578 12.299 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -12.233 28.566 13.454 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -13.872 28.242 13.981 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -12.480 26.455 12.471 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -14.221 26.604 12.339 1.00 0.00 H new ATOM 688 N PHE A 48 -10.899 29.468 11.267 1.00 0.00 N ATOM 689 CA PHE A 48 -9.577 30.056 11.079 1.00 0.00 C ATOM 690 C PHE A 48 -8.568 28.997 10.647 1.00 0.00 C ATOM 691 O PHE A 48 -8.771 27.802 10.865 1.00 0.00 O ATOM 692 CB PHE A 48 -9.107 30.729 12.370 1.00 0.00 C ATOM 693 CG PHE A 48 -9.265 32.222 12.360 1.00 0.00 C ATOM 694 CD1 PHE A 48 -10.425 32.806 11.877 1.00 0.00 C ATOM 695 CD2 PHE A 48 -8.253 33.043 12.833 1.00 0.00 C ATOM 696 CE1 PHE A 48 -10.573 34.180 11.866 1.00 0.00 C ATOM 697 CE2 PHE A 48 -8.395 34.418 12.825 1.00 0.00 C ATOM 698 CZ PHE A 48 -9.557 34.987 12.341 1.00 0.00 C ATOM 0 H PHE A 48 -10.943 28.753 11.993 1.00 0.00 H new ATOM 0 HA PHE A 48 -9.649 30.807 10.292 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -9.668 30.318 13.209 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -8.058 30.484 12.537 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -11.223 32.180 11.505 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -7.343 32.603 13.212 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -11.482 34.623 11.486 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -7.599 35.046 13.196 1.00 0.00 H new ATOM 0 HZ PHE A 48 -9.671 36.061 12.334 1.00 0.00 H new ATOM 708 N LYS A 49 -7.478 29.443 10.031 1.00 0.00 N ATOM 709 CA LYS A 49 -6.435 28.537 9.568 1.00 0.00 C ATOM 710 C LYS A 49 -5.897 27.692 10.718 1.00 0.00 C ATOM 711 O LYS A 49 -5.998 28.078 11.883 1.00 0.00 O ATOM 712 CB LYS A 49 -5.293 29.326 8.924 1.00 0.00 C ATOM 713 CG LYS A 49 -4.267 29.836 9.922 1.00 0.00 C ATOM 714 CD LYS A 49 -4.889 30.800 10.918 1.00 0.00 C ATOM 715 CE LYS A 49 -5.443 32.036 10.226 1.00 0.00 C ATOM 716 NZ LYS A 49 -4.824 33.287 10.746 1.00 0.00 N ATOM 0 H LYS A 49 -7.295 30.428 9.841 1.00 0.00 H new ATOM 0 HA LYS A 49 -6.873 27.871 8.825 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -4.792 28.692 8.192 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -5.710 30.173 8.379 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -3.827 28.993 10.456 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -3.457 30.334 9.390 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -5.689 30.297 11.462 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -4.141 31.098 11.653 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.266 31.962 9.153 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -6.523 32.079 10.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -5.228 34.107 10.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -5.015 33.371 11.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -3.797 33.258 10.587 1.00 0.00 H new ATOM 730 N GLN A 50 -5.326 26.539 10.384 1.00 0.00 N ATOM 731 CA GLN A 50 -4.772 25.641 11.391 1.00 0.00 C ATOM 732 C GLN A 50 -3.417 25.099 10.950 1.00 0.00 C ATOM 733 O GLN A 50 -3.223 24.756 9.783 1.00 0.00 O ATOM 734 CB GLN A 50 -5.736 24.484 11.657 1.00 0.00 C ATOM 735 CG GLN A 50 -5.068 23.265 12.273 1.00 0.00 C ATOM 736 CD GLN A 50 -5.940 22.582 13.308 1.00 0.00 C ATOM 737 OE1 GLN A 50 -7.168 22.613 13.220 1.00 0.00 O ATOM 738 NE2 GLN A 50 -5.309 21.958 14.296 1.00 0.00 N ATOM 0 H GLN A 50 -5.235 26.205 9.425 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.633 26.208 12.311 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -6.529 24.828 12.321 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -6.209 24.194 10.719 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.821 22.554 11.485 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -4.128 23.566 12.737 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -4.290 21.957 14.330 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -5.844 21.479 15.021 1.00 0.00 H new ATOM 747 N CYS A 51 -2.481 25.024 11.890 1.00 0.00 N ATOM 748 CA CYS A 51 -1.143 24.524 11.599 1.00 0.00 C ATOM 749 C CYS A 51 -0.941 23.133 12.193 1.00 0.00 C ATOM 750 O CYS A 51 -1.256 22.891 13.358 1.00 0.00 O ATOM 751 CB CYS A 51 -0.086 25.483 12.150 1.00 0.00 C ATOM 752 SG CYS A 51 1.610 25.122 11.591 1.00 0.00 S ATOM 0 H CYS A 51 -2.625 25.303 12.860 1.00 0.00 H new ATOM 0 HA CYS A 51 -1.035 24.458 10.516 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -0.345 26.500 11.856 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.113 25.449 13.239 1.00 0.00 H new ATOM 757 N PHE A 52 -0.413 22.221 11.383 1.00 0.00 N ATOM 758 CA PHE A 52 -0.169 20.853 11.827 1.00 0.00 C ATOM 759 C PHE A 52 1.311 20.501 11.715 1.00 0.00 C ATOM 760 O PHE A 52 2.008 20.976 10.818 1.00 0.00 O ATOM 761 CB PHE A 52 -1.003 19.870 11.002 1.00 0.00 C ATOM 762 CG PHE A 52 -2.086 19.193 11.792 1.00 0.00 C ATOM 763 CD1 PHE A 52 -1.795 18.560 12.990 1.00 0.00 C ATOM 764 CD2 PHE A 52 -3.394 19.188 11.337 1.00 0.00 C ATOM 765 CE1 PHE A 52 -2.790 17.935 13.718 1.00 0.00 C ATOM 766 CE2 PHE A 52 -4.393 18.565 12.061 1.00 0.00 C ATOM 767 CZ PHE A 52 -4.090 17.939 13.254 1.00 0.00 C ATOM 0 H PHE A 52 -0.146 22.404 10.416 1.00 0.00 H new ATOM 0 HA PHE A 52 -0.464 20.779 12.874 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -1.454 20.402 10.164 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -0.344 19.111 10.580 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.780 18.555 13.359 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -3.636 19.677 10.405 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -2.550 17.444 14.649 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -5.409 18.568 11.694 1.00 0.00 H new ATOM 0 HZ PHE A 52 -4.869 17.453 13.823 1.00 0.00 H new ATOM 777 N CYS A 53 1.785 19.664 12.633 1.00 0.00 N ATOM 778 CA CYS A 53 3.182 19.248 12.640 1.00 0.00 C ATOM 779 C CYS A 53 3.307 17.758 12.336 1.00 0.00 C ATOM 780 O CYS A 53 2.459 16.958 12.734 1.00 0.00 O ATOM 781 CB CYS A 53 3.822 19.559 13.994 1.00 0.00 C ATOM 782 SG CYS A 53 3.614 21.286 14.536 1.00 0.00 S ATOM 0 H CYS A 53 1.221 19.261 13.381 1.00 0.00 H new ATOM 0 HA CYS A 53 3.705 19.805 11.862 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.392 18.899 14.747 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.887 19.332 13.941 1.00 0.00 H new ATOM 787 N THR A 54 4.370 17.390 11.628 1.00 0.00 N ATOM 788 CA THR A 54 4.606 15.998 11.270 1.00 0.00 C ATOM 789 C THR A 54 5.857 15.458 11.954 1.00 0.00 C ATOM 790 O THR A 54 6.866 16.156 12.066 1.00 0.00 O ATOM 791 CB THR A 54 4.754 15.827 9.746 1.00 0.00 C ATOM 792 OG1 THR A 54 6.067 16.223 9.334 1.00 0.00 O ATOM 793 CG2 THR A 54 3.714 16.653 9.005 1.00 0.00 C ATOM 0 H THR A 54 5.082 18.038 11.291 1.00 0.00 H new ATOM 0 HA THR A 54 3.738 15.433 11.609 1.00 0.00 H new ATOM 0 HB THR A 54 4.599 14.776 9.504 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.154 16.110 8.364 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.838 16.516 7.931 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.716 16.329 9.299 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.842 17.707 9.254 1.00 0.00 H new ATOM 801 N LYS A 55 5.786 14.212 12.410 1.00 0.00 N ATOM 802 CA LYS A 55 6.914 13.578 13.082 1.00 0.00 C ATOM 803 C LYS A 55 6.965 12.086 12.767 1.00 0.00 C ATOM 804 O LYS A 55 5.938 11.417 12.646 1.00 0.00 O ATOM 805 CB LYS A 55 6.817 13.788 14.594 1.00 0.00 C ATOM 806 CG LYS A 55 7.697 12.846 15.397 1.00 0.00 C ATOM 807 CD LYS A 55 7.124 12.590 16.781 1.00 0.00 C ATOM 808 CE LYS A 55 7.529 13.679 17.762 1.00 0.00 C ATOM 809 NZ LYS A 55 7.568 13.176 19.163 1.00 0.00 N ATOM 0 H LYS A 55 4.959 13.621 12.326 1.00 0.00 H new ATOM 0 HA LYS A 55 7.830 14.041 12.716 1.00 0.00 H new ATOM 0 HB2 LYS A 55 7.092 14.816 14.828 1.00 0.00 H new ATOM 0 HB3 LYS A 55 5.781 13.657 14.905 1.00 0.00 H new ATOM 0 HG2 LYS A 55 7.800 11.901 14.864 1.00 0.00 H new ATOM 0 HG3 LYS A 55 8.697 13.271 15.489 1.00 0.00 H new ATOM 0 HD2 LYS A 55 6.037 12.538 16.722 1.00 0.00 H new ATOM 0 HD3 LYS A 55 7.470 11.623 17.146 1.00 0.00 H new ATOM 0 HE2 LYS A 55 8.510 14.068 17.488 1.00 0.00 H new ATOM 0 HE3 LYS A 55 6.826 14.509 17.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 7.103 13.862 19.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 7.072 12.264 19.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 8.557 13.051 19.459 1.00 0.00 H new ATOM 823 N PRO A 56 8.187 11.550 12.632 1.00 0.00 N ATOM 824 CA PRO A 56 8.401 10.131 12.332 1.00 0.00 C ATOM 825 C PRO A 56 8.027 9.228 13.503 1.00 0.00 C ATOM 826 O PRO A 56 8.895 8.759 14.240 1.00 0.00 O ATOM 827 CB PRO A 56 9.904 10.050 12.053 1.00 0.00 C ATOM 828 CG PRO A 56 10.490 11.198 12.799 1.00 0.00 C ATOM 829 CD PRO A 56 9.455 12.288 12.763 1.00 0.00 C ATOM 0 HA PRO A 56 7.781 9.792 11.502 1.00 0.00 H new ATOM 0 HB2 PRO A 56 10.320 9.102 12.395 1.00 0.00 H new ATOM 0 HB3 PRO A 56 10.113 10.123 10.986 1.00 0.00 H new ATOM 0 HG2 PRO A 56 10.725 10.917 13.826 1.00 0.00 H new ATOM 0 HG3 PRO A 56 11.421 11.528 12.338 1.00 0.00 H new ATOM 0 HD2 PRO A 56 9.476 12.893 13.670 1.00 0.00 H new ATOM 0 HD3 PRO A 56 9.614 12.966 11.924 1.00 0.00 H new ATOM 837 N CYS A 57 6.731 8.988 13.669 1.00 0.00 N ATOM 838 CA CYS A 57 6.241 8.141 14.750 1.00 0.00 C ATOM 839 C CYS A 57 7.023 6.832 14.811 1.00 0.00 C ATOM 840 O CYS A 57 7.729 6.472 13.869 1.00 0.00 O ATOM 841 CB CYS A 57 4.751 7.851 14.563 1.00 0.00 C ATOM 842 SG CYS A 57 3.667 8.749 15.719 1.00 0.00 S ATOM 0 H CYS A 57 6.000 9.369 13.068 1.00 0.00 H new ATOM 0 HA CYS A 57 6.385 8.674 15.690 1.00 0.00 H new ATOM 0 HB2 CYS A 57 4.467 8.108 13.542 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.583 6.781 14.681 1.00 0.00 H new