USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 463 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 69 THR OG1 : rot 144:sc= 1.1 USER MOD Set 1.2: A 70 ASN : amide:sc= -1.33! C(o=3.7!,f=2.4!) USER MOD Set 1.3: A 72 THR OG1 : rot -117:sc= 2.06 USER MOD Set 1.4: A 74 CYS SG : rot 50:sc= 1.89 USER MOD Set 2.1: A 55 SER OG : rot -80:sc= 1.11 USER MOD Set 2.2: A 56 THR OG1 : rot 180:sc= -0.0569 USER MOD Set 3.1: A 27 CYS SG : rot -179:sc= 1.22 USER MOD Set 3.2: A 38 HIS : no HD1:sc= -2.55! X(o=-6.6!,f=-6.9) USER MOD Set 3.3: A 51 CYS SG : rot -132:sc= -1.56! USER MOD Set 3.4: A 54 CYS SG : rot 140:sc= -3.71! USER MOD Set 3.5: A 58 TYR OH : rot 180:sc= 0 USER MOD Set 4.1: A 10 GLN : amide:sc= -1.02! K(o=-1.3!,f=-0.17) USER MOD Set 4.2: A 15 TYR OH : rot 100:sc= -0.305 USER MOD Single : A 8 HIS : no HD1:sc= -0.657 K(o=-0.66,f=-0.084) USER MOD Single : A 16 LYS NZ :NH3+ -172:sc=-0.00448 (180deg=-0.0859) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl -152:sc= 0 (180deg=-0.402) USER MOD Single : A 43 MET CE :methyl -152:sc= -0.718 (180deg=-2.14) USER MOD Single : A 45 SER OG : rot 180:sc= 0.00599 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ -169:sc=-0.00959 (180deg=-0.12) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 30:sc= -0.183 USER MOD Single : A 63 SER OG : rot 90:sc= 1.28 USER MOD Single : A 65 SER OG : rot 180:sc= -0.181 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 GLN : amide:sc= -4.01! K(o=-4!,f=-0.43) USER MOD Single : A 76 TYR OH : rot 180:sc= 0 USER MOD Single : A 77 ASN : amide:sc= -0.0676 X(o=-0.068,f=-0.051) USER MOD ----------------------------------------------------------------- ATOM 77 N ILE A 6 -6.910 -5.891 0.679 1.00 0.00 N ATOM 78 CA ILE A 6 -6.250 -4.842 1.445 1.00 0.00 C ATOM 79 C ILE A 6 -6.725 -3.465 0.988 1.00 0.00 C ATOM 80 O ILE A 6 -7.075 -3.278 -0.181 1.00 0.00 O ATOM 81 CB ILE A 6 -4.707 -4.925 1.321 1.00 0.00 C ATOM 82 CG1 ILE A 6 -4.272 -4.805 -0.145 1.00 0.00 C ATOM 83 CG2 ILE A 6 -4.196 -6.225 1.930 1.00 0.00 C ATOM 84 CD1 ILE A 6 -2.770 -4.808 -0.338 1.00 0.00 C ATOM 0 HA ILE A 6 -6.517 -4.990 2.491 1.00 0.00 H new ATOM 0 HB ILE A 6 -4.272 -4.091 1.871 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.704 -5.630 -0.711 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.681 -3.884 -0.562 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.111 -6.269 1.836 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.470 -6.266 2.984 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.641 -7.071 1.407 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -2.539 -4.720 -1.400 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.332 -3.967 0.199 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.356 -5.740 0.047 1.00 0.00 H new ATOM 96 N PRO A 7 -6.772 -2.494 1.912 1.00 0.00 N ATOM 97 CA PRO A 7 -7.190 -1.123 1.603 1.00 0.00 C ATOM 98 C PRO A 7 -6.256 -0.450 0.600 1.00 0.00 C ATOM 99 O PRO A 7 -5.034 -0.562 0.702 1.00 0.00 O ATOM 100 CB PRO A 7 -7.127 -0.403 2.956 1.00 0.00 C ATOM 101 CG PRO A 7 -7.132 -1.490 3.977 1.00 0.00 C ATOM 102 CD PRO A 7 -6.435 -2.654 3.335 1.00 0.00 C ATOM 0 HA PRO A 7 -8.178 -1.097 1.144 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.228 0.208 3.036 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.979 0.265 3.087 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.616 -1.177 4.885 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -8.150 -1.753 4.264 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.358 -2.622 3.501 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.790 -3.606 3.730 1.00 0.00 H new ATOM 110 N HIS A 8 -6.832 0.246 -0.371 1.00 0.00 N ATOM 111 CA HIS A 8 -6.036 0.912 -1.393 1.00 0.00 C ATOM 112 C HIS A 8 -5.683 2.341 -0.995 1.00 0.00 C ATOM 113 O HIS A 8 -6.552 3.176 -0.748 1.00 0.00 O ATOM 114 CB HIS A 8 -6.719 0.875 -2.775 1.00 0.00 C ATOM 115 CG HIS A 8 -8.196 1.150 -2.779 1.00 0.00 C ATOM 116 ND1 HIS A 8 -9.093 0.363 -3.469 1.00 0.00 N ATOM 117 CD2 HIS A 8 -8.932 2.132 -2.204 1.00 0.00 C ATOM 118 CE1 HIS A 8 -10.308 0.847 -3.320 1.00 0.00 C ATOM 119 NE2 HIS A 8 -10.238 1.917 -2.557 1.00 0.00 N ATOM 0 H HIS A 8 -7.840 0.364 -0.472 1.00 0.00 H new ATOM 0 HA HIS A 8 -5.105 0.352 -1.475 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -6.230 1.604 -3.421 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -6.550 -0.107 -3.217 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -8.559 2.934 -1.584 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -11.209 0.436 -3.751 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -11.030 2.494 -2.274 1.00 0.00 H new ATOM 128 N PHE A 9 -4.388 2.599 -0.945 1.00 0.00 N ATOM 129 CA PHE A 9 -3.854 3.909 -0.595 1.00 0.00 C ATOM 130 C PHE A 9 -3.402 4.631 -1.857 1.00 0.00 C ATOM 131 O PHE A 9 -3.634 4.145 -2.963 1.00 0.00 O ATOM 132 CB PHE A 9 -2.700 3.775 0.405 1.00 0.00 C ATOM 133 CG PHE A 9 -3.136 3.279 1.755 1.00 0.00 C ATOM 134 CD1 PHE A 9 -3.571 4.169 2.721 1.00 0.00 C ATOM 135 CD2 PHE A 9 -3.119 1.927 2.054 1.00 0.00 C ATOM 136 CE1 PHE A 9 -3.980 3.721 3.962 1.00 0.00 C ATOM 137 CE2 PHE A 9 -3.524 1.472 3.293 1.00 0.00 C ATOM 138 CZ PHE A 9 -3.957 2.371 4.248 1.00 0.00 C ATOM 0 H PHE A 9 -3.670 1.903 -1.147 1.00 0.00 H new ATOM 0 HA PHE A 9 -4.638 4.497 -0.117 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.954 3.092 -0.001 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.215 4.744 0.521 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.591 5.226 2.502 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.785 1.220 1.309 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.317 4.426 4.707 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.502 0.415 3.515 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.277 2.018 5.217 1.00 0.00 H new ATOM 148 N GLN A 10 -2.778 5.788 -1.705 1.00 0.00 N ATOM 149 CA GLN A 10 -2.455 6.617 -2.856 1.00 0.00 C ATOM 150 C GLN A 10 -0.950 6.683 -3.076 1.00 0.00 C ATOM 151 O GLN A 10 -0.162 6.337 -2.198 1.00 0.00 O ATOM 152 CB GLN A 10 -3.006 8.034 -2.684 1.00 0.00 C ATOM 153 CG GLN A 10 -4.475 8.099 -2.299 1.00 0.00 C ATOM 154 CD GLN A 10 -5.138 9.383 -2.761 1.00 0.00 C ATOM 155 OE1 GLN A 10 -5.708 9.441 -3.849 1.00 0.00 O ATOM 156 NE2 GLN A 10 -5.049 10.430 -1.958 1.00 0.00 N ATOM 0 H GLN A 10 -2.487 6.172 -0.806 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.922 6.158 -3.728 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -2.421 8.547 -1.921 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -2.864 8.581 -3.616 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.999 7.247 -2.731 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.568 8.014 -1.216 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -4.569 10.346 -1.062 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -5.461 11.321 -2.235 1.00 0.00 H new ATOM 210 N GLY A 14 0.875 12.929 -5.211 1.00 0.00 N ATOM 211 CA GLY A 14 0.760 14.068 -4.321 1.00 0.00 C ATOM 212 C GLY A 14 1.403 13.800 -2.975 1.00 0.00 C ATOM 213 O GLY A 14 1.027 14.396 -1.964 1.00 0.00 O ATOM 0 HA2 GLY A 14 1.230 14.937 -4.781 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.293 14.313 -4.178 1.00 0.00 H new ATOM 217 N TYR A 15 2.380 12.901 -2.963 1.00 0.00 N ATOM 218 CA TYR A 15 3.026 12.479 -1.725 1.00 0.00 C ATOM 219 C TYR A 15 4.512 12.239 -1.960 1.00 0.00 C ATOM 220 O TYR A 15 4.954 12.130 -3.105 1.00 0.00 O ATOM 221 CB TYR A 15 2.385 11.195 -1.187 1.00 0.00 C ATOM 222 CG TYR A 15 0.902 11.312 -0.915 1.00 0.00 C ATOM 223 CD1 TYR A 15 0.426 12.055 0.156 1.00 0.00 C ATOM 224 CD2 TYR A 15 -0.020 10.678 -1.735 1.00 0.00 C ATOM 225 CE1 TYR A 15 -0.928 12.162 0.404 1.00 0.00 C ATOM 226 CE2 TYR A 15 -1.375 10.782 -1.495 1.00 0.00 C ATOM 227 CZ TYR A 15 -1.825 11.523 -0.426 1.00 0.00 C ATOM 228 OH TYR A 15 -3.173 11.625 -0.184 1.00 0.00 O ATOM 0 H TYR A 15 2.744 12.448 -3.801 1.00 0.00 H new ATOM 0 HA TYR A 15 2.897 13.274 -0.991 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.549 10.391 -1.905 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.891 10.908 -0.265 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.126 12.558 0.806 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.328 10.094 -2.574 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.282 12.743 1.243 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -2.080 10.284 -2.144 1.00 0.00 H new ATOM 0 HH TYR A 15 -3.563 12.297 -0.781 1.00 0.00 H new ATOM 238 N LYS A 16 5.279 12.158 -0.879 1.00 0.00 N ATOM 239 CA LYS A 16 6.706 11.883 -0.979 1.00 0.00 C ATOM 240 C LYS A 16 7.136 10.867 0.080 1.00 0.00 C ATOM 241 O LYS A 16 7.992 10.019 -0.171 1.00 0.00 O ATOM 242 CB LYS A 16 7.517 13.175 -0.836 1.00 0.00 C ATOM 243 CG LYS A 16 8.975 13.023 -1.238 1.00 0.00 C ATOM 244 CD LYS A 16 9.099 12.603 -2.696 1.00 0.00 C ATOM 245 CE LYS A 16 10.548 12.371 -3.100 1.00 0.00 C ATOM 246 NZ LYS A 16 11.369 13.605 -2.983 1.00 0.00 N ATOM 0 H LYS A 16 4.937 12.279 0.074 1.00 0.00 H new ATOM 0 HA LYS A 16 6.901 11.459 -1.964 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.059 13.952 -1.448 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.467 13.513 0.199 1.00 0.00 H new ATOM 0 HG2 LYS A 16 9.499 13.966 -1.082 1.00 0.00 H new ATOM 0 HG3 LYS A 16 9.456 12.282 -0.600 1.00 0.00 H new ATOM 0 HD2 LYS A 16 8.526 11.691 -2.861 1.00 0.00 H new ATOM 0 HD3 LYS A 16 8.663 13.372 -3.333 1.00 0.00 H new ATOM 0 HE2 LYS A 16 10.978 11.590 -2.472 1.00 0.00 H new ATOM 0 HE3 LYS A 16 10.583 12.009 -4.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 12.309 13.437 -3.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 10.902 14.382 -3.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 11.471 13.861 -1.980 1.00 0.00 H new ATOM 260 N ILE A 17 6.541 10.958 1.261 1.00 0.00 N ATOM 261 CA ILE A 17 6.826 10.019 2.339 1.00 0.00 C ATOM 262 C ILE A 17 5.521 9.587 2.995 1.00 0.00 C ATOM 263 O ILE A 17 4.810 10.413 3.568 1.00 0.00 O ATOM 264 CB ILE A 17 7.752 10.640 3.413 1.00 0.00 C ATOM 265 CG1 ILE A 17 9.100 11.037 2.801 1.00 0.00 C ATOM 266 CG2 ILE A 17 7.956 9.667 4.569 1.00 0.00 C ATOM 267 CD1 ILE A 17 10.036 11.716 3.781 1.00 0.00 C ATOM 0 H ILE A 17 5.855 11.675 1.498 1.00 0.00 H new ATOM 0 HA ILE A 17 7.338 9.160 1.905 1.00 0.00 H new ATOM 0 HB ILE A 17 7.273 11.540 3.799 1.00 0.00 H new ATOM 0 HG12 ILE A 17 9.586 10.145 2.405 1.00 0.00 H new ATOM 0 HG13 ILE A 17 8.924 11.705 1.958 1.00 0.00 H new ATOM 0 HG21 ILE A 17 8.609 10.120 5.315 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.993 9.435 5.023 1.00 0.00 H new ATOM 0 HG23 ILE A 17 8.412 8.750 4.196 1.00 0.00 H new ATOM 0 HD11 ILE A 17 10.969 11.968 3.278 1.00 0.00 H new ATOM 0 HD12 ILE A 17 9.570 12.626 4.158 1.00 0.00 H new ATOM 0 HD13 ILE A 17 10.243 11.043 4.613 1.00 0.00 H new ATOM 279 N ILE A 18 5.189 8.305 2.897 1.00 0.00 N ATOM 280 CA ILE A 18 3.901 7.835 3.436 1.00 0.00 C ATOM 281 C ILE A 18 4.046 6.721 4.475 1.00 0.00 C ATOM 282 O ILE A 18 4.660 5.699 4.228 1.00 0.00 O ATOM 283 CB ILE A 18 2.953 7.359 2.312 1.00 0.00 C ATOM 284 CG1 ILE A 18 2.530 8.541 1.440 1.00 0.00 C ATOM 285 CG2 ILE A 18 1.728 6.668 2.896 1.00 0.00 C ATOM 286 CD1 ILE A 18 1.792 9.612 2.204 1.00 0.00 C ATOM 0 H ILE A 18 5.768 7.585 2.465 1.00 0.00 H new ATOM 0 HA ILE A 18 3.471 8.702 3.937 1.00 0.00 H new ATOM 0 HB ILE A 18 3.489 6.640 1.693 1.00 0.00 H new ATOM 0 HG12 ILE A 18 3.415 8.978 0.979 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.895 8.178 0.631 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.074 6.341 2.087 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.042 5.803 3.481 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.189 7.364 3.539 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.521 10.421 1.526 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.889 9.189 2.643 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.432 10.001 2.996 1.00 0.00 H new ATOM 298 N GLU A 19 3.444 6.919 5.638 1.00 0.00 N ATOM 299 CA GLU A 19 3.426 5.891 6.673 1.00 0.00 C ATOM 300 C GLU A 19 2.183 5.012 6.530 1.00 0.00 C ATOM 301 O GLU A 19 1.118 5.488 6.126 1.00 0.00 O ATOM 302 CB GLU A 19 3.464 6.536 8.057 1.00 0.00 C ATOM 303 CG GLU A 19 4.653 7.453 8.258 1.00 0.00 C ATOM 304 CD GLU A 19 4.692 8.054 9.644 1.00 0.00 C ATOM 305 OE1 GLU A 19 4.027 9.082 9.871 1.00 0.00 O ATOM 306 OE2 GLU A 19 5.405 7.507 10.508 1.00 0.00 O ATOM 0 H GLU A 19 2.961 7.781 5.891 1.00 0.00 H new ATOM 0 HA GLU A 19 4.309 5.263 6.556 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.546 7.103 8.211 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.486 5.753 8.815 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.572 6.895 8.082 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.619 8.254 7.519 1.00 0.00 H new ATOM 313 N ILE A 20 2.318 3.731 6.858 1.00 0.00 N ATOM 314 CA ILE A 20 1.212 2.787 6.729 1.00 0.00 C ATOM 315 C ILE A 20 1.154 1.833 7.919 1.00 0.00 C ATOM 316 O ILE A 20 2.117 1.710 8.674 1.00 0.00 O ATOM 317 CB ILE A 20 1.283 1.978 5.404 1.00 0.00 C ATOM 318 CG1 ILE A 20 2.729 1.594 5.048 1.00 0.00 C ATOM 319 CG2 ILE A 20 0.649 2.761 4.264 1.00 0.00 C ATOM 320 CD1 ILE A 20 3.316 0.488 5.901 1.00 0.00 C ATOM 0 H ILE A 20 3.182 3.322 7.215 1.00 0.00 H new ATOM 0 HA ILE A 20 0.299 3.382 6.711 1.00 0.00 H new ATOM 0 HB ILE A 20 0.722 1.056 5.555 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.762 1.286 4.003 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.359 2.479 5.139 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.709 2.178 3.345 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.396 2.963 4.498 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.180 3.704 4.131 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.337 0.284 5.579 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.320 0.798 6.946 1.00 0.00 H new ATOM 0 HD13 ILE A 20 2.714 -0.414 5.792 1.00 0.00 H new ATOM 332 N GLY A 21 0.018 1.162 8.075 1.00 0.00 N ATOM 333 CA GLY A 21 -0.167 0.257 9.192 1.00 0.00 C ATOM 334 C GLY A 21 -0.313 -1.183 8.746 1.00 0.00 C ATOM 335 O GLY A 21 -0.976 -1.982 9.410 1.00 0.00 O ATOM 0 H GLY A 21 -0.781 1.230 7.444 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.683 0.341 9.870 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.053 0.553 9.754 1.00 0.00 H new ATOM 339 N VAL A 22 0.310 -1.519 7.623 1.00 0.00 N ATOM 340 CA VAL A 22 0.264 -2.879 7.094 1.00 0.00 C ATOM 341 C VAL A 22 1.685 -3.400 6.878 1.00 0.00 C ATOM 342 O VAL A 22 2.528 -2.702 6.316 1.00 0.00 O ATOM 343 CB VAL A 22 -0.518 -2.949 5.760 1.00 0.00 C ATOM 344 CG1 VAL A 22 -0.699 -4.394 5.316 1.00 0.00 C ATOM 345 CG2 VAL A 22 -1.868 -2.251 5.881 1.00 0.00 C ATOM 0 H VAL A 22 0.855 -0.867 7.059 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.255 -3.500 7.824 1.00 0.00 H new ATOM 0 HB VAL A 22 0.065 -2.428 5.001 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.251 -4.420 4.377 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.278 -4.857 5.175 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -1.254 -4.942 6.078 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.397 -2.315 4.930 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.459 -2.735 6.658 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -1.714 -1.204 6.141 1.00 0.00 H new ATOM 355 N LYS A 23 1.949 -4.617 7.339 1.00 0.00 N ATOM 356 CA LYS A 23 3.288 -5.196 7.260 1.00 0.00 C ATOM 357 C LYS A 23 3.639 -5.605 5.832 1.00 0.00 C ATOM 358 O LYS A 23 4.811 -5.649 5.458 1.00 0.00 O ATOM 359 CB LYS A 23 3.404 -6.408 8.189 1.00 0.00 C ATOM 360 CG LYS A 23 3.056 -6.099 9.634 1.00 0.00 C ATOM 361 CD LYS A 23 3.401 -7.255 10.556 1.00 0.00 C ATOM 362 CE LYS A 23 2.990 -6.959 11.990 1.00 0.00 C ATOM 363 NZ LYS A 23 3.583 -7.927 12.948 1.00 0.00 N ATOM 0 H LYS A 23 1.253 -5.224 7.772 1.00 0.00 H new ATOM 0 HA LYS A 23 3.994 -4.429 7.578 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.747 -7.198 7.826 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.422 -6.795 8.143 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.593 -5.206 9.954 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.992 -5.877 9.712 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.901 -8.160 10.211 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.473 -7.448 10.515 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.301 -5.949 12.256 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.903 -6.989 12.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.278 -7.690 13.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.266 -8.889 12.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.620 -7.881 12.891 1.00 0.00 H new ATOM 377 N GLU A 24 2.625 -5.923 5.046 1.00 0.00 N ATOM 378 CA GLU A 24 2.826 -6.279 3.651 1.00 0.00 C ATOM 379 C GLU A 24 2.068 -5.308 2.759 1.00 0.00 C ATOM 380 O GLU A 24 0.842 -5.362 2.666 1.00 0.00 O ATOM 381 CB GLU A 24 2.370 -7.719 3.395 1.00 0.00 C ATOM 382 CG GLU A 24 3.208 -8.756 4.128 1.00 0.00 C ATOM 383 CD GLU A 24 2.686 -10.165 3.945 1.00 0.00 C ATOM 384 OE1 GLU A 24 2.993 -10.788 2.910 1.00 0.00 O ATOM 385 OE2 GLU A 24 1.965 -10.656 4.839 1.00 0.00 O ATOM 0 H GLU A 24 1.652 -5.942 5.351 1.00 0.00 H new ATOM 0 HA GLU A 24 3.889 -6.215 3.417 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.329 -7.822 3.700 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.410 -7.920 2.325 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.236 -8.705 3.770 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.228 -8.516 5.191 1.00 0.00 H new ATOM 392 N PHE A 25 2.796 -4.409 2.114 1.00 0.00 N ATOM 393 CA PHE A 25 2.174 -3.346 1.348 1.00 0.00 C ATOM 394 C PHE A 25 2.514 -3.470 -0.133 1.00 0.00 C ATOM 395 O PHE A 25 3.552 -4.023 -0.504 1.00 0.00 O ATOM 396 CB PHE A 25 2.618 -1.983 1.891 1.00 0.00 C ATOM 397 CG PHE A 25 1.839 -0.829 1.326 1.00 0.00 C ATOM 398 CD1 PHE A 25 0.553 -0.565 1.770 1.00 0.00 C ATOM 399 CD2 PHE A 25 2.382 -0.017 0.343 1.00 0.00 C ATOM 400 CE1 PHE A 25 -0.172 0.486 1.248 1.00 0.00 C ATOM 401 CE2 PHE A 25 1.658 1.034 -0.183 1.00 0.00 C ATOM 402 CZ PHE A 25 0.380 1.287 0.270 1.00 0.00 C ATOM 0 H PHE A 25 3.816 -4.396 2.107 1.00 0.00 H new ATOM 0 HA PHE A 25 1.092 -3.432 1.450 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.516 -1.983 2.976 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.676 -1.840 1.670 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.113 -1.189 2.534 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.383 -0.209 -0.015 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.172 0.682 1.605 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.092 1.658 -0.950 1.00 0.00 H new ATOM 0 HZ PHE A 25 -0.187 2.110 -0.140 1.00 0.00 H new ATOM 412 N MET A 26 1.632 -2.960 -0.975 1.00 0.00 N ATOM 413 CA MET A 26 1.823 -3.019 -2.412 1.00 0.00 C ATOM 414 C MET A 26 1.224 -1.786 -3.080 1.00 0.00 C ATOM 415 O MET A 26 0.211 -1.255 -2.625 1.00 0.00 O ATOM 416 CB MET A 26 1.190 -4.297 -2.972 1.00 0.00 C ATOM 417 CG MET A 26 1.247 -4.400 -4.487 1.00 0.00 C ATOM 418 SD MET A 26 2.903 -4.119 -5.138 1.00 0.00 S ATOM 419 CE MET A 26 2.600 -4.248 -6.895 1.00 0.00 C ATOM 0 H MET A 26 0.771 -2.497 -0.684 1.00 0.00 H new ATOM 0 HA MET A 26 2.892 -3.036 -2.625 1.00 0.00 H new ATOM 0 HB2 MET A 26 1.695 -5.161 -2.540 1.00 0.00 H new ATOM 0 HB3 MET A 26 0.149 -4.345 -2.653 1.00 0.00 H new ATOM 0 HG2 MET A 26 0.903 -5.388 -4.794 1.00 0.00 H new ATOM 0 HG3 MET A 26 0.561 -3.674 -4.923 1.00 0.00 H new ATOM 0 HE1 MET A 26 3.505 -4.592 -7.396 1.00 0.00 H new ATOM 0 HE2 MET A 26 1.794 -4.959 -7.074 1.00 0.00 H new ATOM 0 HE3 MET A 26 2.316 -3.272 -7.288 1.00 0.00 H new ATOM 429 N CYS A 27 1.871 -1.326 -4.143 1.00 0.00 N ATOM 430 CA CYS A 27 1.361 -0.216 -4.935 1.00 0.00 C ATOM 431 C CYS A 27 0.133 -0.637 -5.731 1.00 0.00 C ATOM 432 O CYS A 27 -0.005 -1.801 -6.110 1.00 0.00 O ATOM 433 CB CYS A 27 2.429 0.288 -5.909 1.00 0.00 C ATOM 434 SG CYS A 27 3.615 1.470 -5.227 1.00 0.00 S ATOM 0 H CYS A 27 2.756 -1.708 -4.478 1.00 0.00 H new ATOM 0 HA CYS A 27 1.089 0.582 -4.244 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.979 -0.571 -6.293 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.929 0.752 -6.759 1.00 0.00 H new ATOM 0 HG CYS A 27 4.452 1.829 -6.155 1.00 0.00 H new ATOM 439 N VAL A 28 -0.750 0.317 -5.991 1.00 0.00 N ATOM 440 CA VAL A 28 -1.907 0.071 -6.837 1.00 0.00 C ATOM 441 C VAL A 28 -1.472 -0.062 -8.294 1.00 0.00 C ATOM 442 O VAL A 28 -0.419 0.452 -8.684 1.00 0.00 O ATOM 443 CB VAL A 28 -2.961 1.195 -6.711 1.00 0.00 C ATOM 444 CG1 VAL A 28 -3.539 1.225 -5.307 1.00 0.00 C ATOM 445 CG2 VAL A 28 -2.365 2.549 -7.074 1.00 0.00 C ATOM 0 H VAL A 28 -0.686 1.268 -5.628 1.00 0.00 H new ATOM 0 HA VAL A 28 -2.366 -0.859 -6.502 1.00 0.00 H new ATOM 0 HB VAL A 28 -3.766 0.984 -7.414 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -4.279 2.022 -5.235 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -4.013 0.268 -5.088 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.740 1.406 -4.588 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.129 3.321 -6.976 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -1.535 2.773 -6.404 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -2.004 2.524 -8.102 1.00 0.00 H new ATOM 581 N HIS A 38 5.336 -1.304 -10.661 1.00 0.00 N ATOM 582 CA HIS A 38 5.455 -1.127 -9.220 1.00 0.00 C ATOM 583 C HIS A 38 5.777 -2.459 -8.579 1.00 0.00 C ATOM 584 O HIS A 38 5.221 -3.483 -8.965 1.00 0.00 O ATOM 585 CB HIS A 38 4.170 -0.566 -8.596 1.00 0.00 C ATOM 586 CG HIS A 38 3.885 0.868 -8.927 1.00 0.00 C ATOM 587 ND1 HIS A 38 4.385 1.944 -8.191 1.00 0.00 N ATOM 588 CD2 HIS A 38 3.132 1.406 -9.920 1.00 0.00 C ATOM 589 CE1 HIS A 38 3.932 3.071 -8.747 1.00 0.00 C ATOM 590 NE2 HIS A 38 3.181 2.768 -9.779 1.00 0.00 N ATOM 0 HA HIS A 38 6.254 -0.407 -9.040 1.00 0.00 H new ATOM 0 HB2 HIS A 38 3.327 -1.175 -8.925 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.234 -0.669 -7.513 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.593 0.861 -10.681 1.00 0.00 H new ATOM 0 HE1 HIS A 38 4.149 4.071 -8.402 1.00 0.00 H new ATOM 0 HE2 HIS A 38 2.708 3.441 -10.382 1.00 0.00 H new ATOM 598 N ILE A 39 6.670 -2.439 -7.611 1.00 0.00 N ATOM 599 CA ILE A 39 7.084 -3.654 -6.942 1.00 0.00 C ATOM 600 C ILE A 39 6.383 -3.780 -5.591 1.00 0.00 C ATOM 601 O ILE A 39 5.987 -2.777 -4.991 1.00 0.00 O ATOM 602 CB ILE A 39 8.615 -3.669 -6.745 1.00 0.00 C ATOM 603 CG1 ILE A 39 9.092 -5.052 -6.296 1.00 0.00 C ATOM 604 CG2 ILE A 39 9.035 -2.601 -5.744 1.00 0.00 C ATOM 605 CD1 ILE A 39 8.960 -6.116 -7.365 1.00 0.00 C ATOM 0 H ILE A 39 7.124 -1.592 -7.270 1.00 0.00 H new ATOM 0 HA ILE A 39 6.804 -4.502 -7.566 1.00 0.00 H new ATOM 0 HB ILE A 39 9.085 -3.445 -7.702 1.00 0.00 H new ATOM 0 HG12 ILE A 39 10.136 -4.985 -5.989 1.00 0.00 H new ATOM 0 HG13 ILE A 39 8.521 -5.357 -5.419 1.00 0.00 H new ATOM 0 HG21 ILE A 39 10.117 -2.626 -5.618 1.00 0.00 H new ATOM 0 HG22 ILE A 39 8.735 -1.620 -6.112 1.00 0.00 H new ATOM 0 HG23 ILE A 39 8.553 -2.792 -4.785 1.00 0.00 H new ATOM 0 HD11 ILE A 39 9.317 -7.069 -6.976 1.00 0.00 H new ATOM 0 HD12 ILE A 39 7.914 -6.212 -7.656 1.00 0.00 H new ATOM 0 HD13 ILE A 39 9.554 -5.834 -8.234 1.00 0.00 H new ATOM 617 N PHE A 40 6.215 -5.014 -5.141 1.00 0.00 N ATOM 618 CA PHE A 40 5.628 -5.296 -3.836 1.00 0.00 C ATOM 619 C PHE A 40 6.636 -5.027 -2.725 1.00 0.00 C ATOM 620 O PHE A 40 7.835 -5.244 -2.900 1.00 0.00 O ATOM 621 CB PHE A 40 5.142 -6.750 -3.786 1.00 0.00 C ATOM 622 CG PHE A 40 6.076 -7.724 -4.459 1.00 0.00 C ATOM 623 CD1 PHE A 40 7.164 -8.253 -3.781 1.00 0.00 C ATOM 624 CD2 PHE A 40 5.862 -8.104 -5.775 1.00 0.00 C ATOM 625 CE1 PHE A 40 8.019 -9.142 -4.404 1.00 0.00 C ATOM 626 CE2 PHE A 40 6.714 -8.993 -6.403 1.00 0.00 C ATOM 627 CZ PHE A 40 7.794 -9.512 -5.716 1.00 0.00 C ATOM 0 H PHE A 40 6.480 -5.847 -5.667 1.00 0.00 H new ATOM 0 HA PHE A 40 4.774 -4.635 -3.684 1.00 0.00 H new ATOM 0 HB2 PHE A 40 5.012 -7.045 -2.745 1.00 0.00 H new ATOM 0 HB3 PHE A 40 4.162 -6.813 -4.260 1.00 0.00 H new ATOM 0 HD1 PHE A 40 7.345 -7.967 -2.755 1.00 0.00 H new ATOM 0 HD2 PHE A 40 5.019 -7.700 -6.316 1.00 0.00 H new ATOM 0 HE1 PHE A 40 8.863 -9.547 -3.866 1.00 0.00 H new ATOM 0 HE2 PHE A 40 6.536 -9.281 -7.428 1.00 0.00 H new ATOM 0 HZ PHE A 40 8.462 -10.206 -6.204 1.00 0.00 H new ATOM 637 N ILE A 41 6.155 -4.561 -1.581 1.00 0.00 N ATOM 638 CA ILE A 41 7.042 -4.183 -0.491 1.00 0.00 C ATOM 639 C ILE A 41 6.732 -4.961 0.787 1.00 0.00 C ATOM 640 O ILE A 41 5.679 -4.781 1.408 1.00 0.00 O ATOM 641 CB ILE A 41 6.974 -2.668 -0.211 1.00 0.00 C ATOM 642 CG1 ILE A 41 7.277 -1.883 -1.493 1.00 0.00 C ATOM 643 CG2 ILE A 41 7.957 -2.290 0.889 1.00 0.00 C ATOM 644 CD1 ILE A 41 7.173 -0.382 -1.333 1.00 0.00 C ATOM 0 H ILE A 41 5.162 -4.436 -1.385 1.00 0.00 H new ATOM 0 HA ILE A 41 8.054 -4.435 -0.809 1.00 0.00 H new ATOM 0 HB ILE A 41 5.968 -2.416 0.124 1.00 0.00 H new ATOM 0 HG12 ILE A 41 8.282 -2.133 -1.831 1.00 0.00 H new ATOM 0 HG13 ILE A 41 6.588 -2.204 -2.275 1.00 0.00 H new ATOM 0 HG21 ILE A 41 7.899 -1.218 1.076 1.00 0.00 H new ATOM 0 HG22 ILE A 41 7.708 -2.832 1.801 1.00 0.00 H new ATOM 0 HG23 ILE A 41 8.969 -2.549 0.578 1.00 0.00 H new ATOM 0 HD11 ILE A 41 7.402 0.102 -2.283 1.00 0.00 H new ATOM 0 HD12 ILE A 41 6.161 -0.118 -1.026 1.00 0.00 H new ATOM 0 HD13 ILE A 41 7.881 -0.047 -0.575 1.00 0.00 H new ATOM 656 N ASP A 42 7.658 -5.833 1.162 1.00 0.00 N ATOM 657 CA ASP A 42 7.534 -6.628 2.376 1.00 0.00 C ATOM 658 C ASP A 42 8.286 -5.950 3.511 1.00 0.00 C ATOM 659 O ASP A 42 9.515 -5.868 3.479 1.00 0.00 O ATOM 660 CB ASP A 42 8.113 -8.033 2.172 1.00 0.00 C ATOM 661 CG ASP A 42 7.544 -8.749 0.965 1.00 0.00 C ATOM 662 OD1 ASP A 42 6.500 -9.419 1.098 1.00 0.00 O ATOM 663 OD2 ASP A 42 8.159 -8.669 -0.126 1.00 0.00 O ATOM 0 H ASP A 42 8.514 -6.009 0.635 1.00 0.00 H new ATOM 0 HA ASP A 42 6.475 -6.711 2.620 1.00 0.00 H new ATOM 0 HB2 ASP A 42 9.195 -7.960 2.065 1.00 0.00 H new ATOM 0 HB3 ASP A 42 7.921 -8.630 3.063 1.00 0.00 H new ATOM 668 N MET A 43 7.560 -5.464 4.506 1.00 0.00 N ATOM 669 CA MET A 43 8.195 -4.801 5.637 1.00 0.00 C ATOM 670 C MET A 43 8.788 -5.832 6.587 1.00 0.00 C ATOM 671 O MET A 43 10.005 -5.918 6.750 1.00 0.00 O ATOM 672 CB MET A 43 7.197 -3.916 6.389 1.00 0.00 C ATOM 673 CG MET A 43 6.559 -2.843 5.528 1.00 0.00 C ATOM 674 SD MET A 43 7.773 -1.773 4.736 1.00 0.00 S ATOM 675 CE MET A 43 6.690 -0.640 3.875 1.00 0.00 C ATOM 0 H MET A 43 6.542 -5.514 4.555 1.00 0.00 H new ATOM 0 HA MET A 43 8.993 -4.167 5.250 1.00 0.00 H new ATOM 0 HB2 MET A 43 6.412 -4.545 6.809 1.00 0.00 H new ATOM 0 HB3 MET A 43 7.707 -3.441 7.227 1.00 0.00 H new ATOM 0 HG2 MET A 43 5.943 -3.316 4.763 1.00 0.00 H new ATOM 0 HG3 MET A 43 5.894 -2.237 6.143 1.00 0.00 H new ATOM 0 HE1 MET A 43 7.195 -0.257 2.988 1.00 0.00 H new ATOM 0 HE2 MET A 43 5.780 -1.162 3.577 1.00 0.00 H new ATOM 0 HE3 MET A 43 6.433 0.190 4.534 1.00 0.00 H new ATOM 685 N GLY A 44 7.913 -6.627 7.193 1.00 0.00 N ATOM 686 CA GLY A 44 8.347 -7.653 8.120 1.00 0.00 C ATOM 687 C GLY A 44 9.070 -7.077 9.322 1.00 0.00 C ATOM 688 O GLY A 44 8.452 -6.455 10.187 1.00 0.00 O ATOM 0 H GLY A 44 6.903 -6.577 7.056 1.00 0.00 H new ATOM 0 HA2 GLY A 44 7.482 -8.223 8.459 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.006 -8.351 7.603 1.00 0.00 H new ATOM 692 N SER A 45 10.378 -7.275 9.365 1.00 0.00 N ATOM 693 CA SER A 45 11.194 -6.789 10.467 1.00 0.00 C ATOM 694 C SER A 45 11.787 -5.415 10.155 1.00 0.00 C ATOM 695 O SER A 45 12.370 -4.765 11.027 1.00 0.00 O ATOM 696 CB SER A 45 12.301 -7.799 10.777 1.00 0.00 C ATOM 697 OG SER A 45 13.019 -8.152 9.605 1.00 0.00 O ATOM 0 H SER A 45 10.901 -7.773 8.644 1.00 0.00 H new ATOM 0 HA SER A 45 10.557 -6.679 11.345 1.00 0.00 H new ATOM 0 HB2 SER A 45 12.986 -7.377 11.512 1.00 0.00 H new ATOM 0 HB3 SER A 45 11.866 -8.693 11.223 1.00 0.00 H new ATOM 0 HG SER A 45 13.721 -8.797 9.833 1.00 0.00 H new ATOM 703 N THR A 46 11.640 -4.978 8.913 1.00 0.00 N ATOM 704 CA THR A 46 12.105 -3.662 8.509 1.00 0.00 C ATOM 705 C THR A 46 10.913 -2.733 8.317 1.00 0.00 C ATOM 706 O THR A 46 10.135 -2.899 7.383 1.00 0.00 O ATOM 707 CB THR A 46 12.924 -3.731 7.210 1.00 0.00 C ATOM 708 OG1 THR A 46 13.934 -4.743 7.325 1.00 0.00 O ATOM 709 CG2 THR A 46 13.579 -2.391 6.919 1.00 0.00 C ATOM 0 H THR A 46 11.201 -5.518 8.167 1.00 0.00 H new ATOM 0 HA THR A 46 12.752 -3.275 9.296 1.00 0.00 H new ATOM 0 HB THR A 46 12.250 -3.978 6.390 1.00 0.00 H new ATOM 0 HG1 THR A 46 14.452 -4.784 6.494 1.00 0.00 H new ATOM 0 HG21 THR A 46 14.154 -2.460 5.996 1.00 0.00 H new ATOM 0 HG22 THR A 46 12.810 -1.626 6.811 1.00 0.00 H new ATOM 0 HG23 THR A 46 14.243 -2.124 7.741 1.00 0.00 H new ATOM 717 N ASP A 47 10.783 -1.764 9.207 1.00 0.00 N ATOM 718 CA ASP A 47 9.580 -0.939 9.279 1.00 0.00 C ATOM 719 C ASP A 47 9.475 0.052 8.120 1.00 0.00 C ATOM 720 O ASP A 47 8.394 0.252 7.574 1.00 0.00 O ATOM 721 CB ASP A 47 9.535 -0.181 10.608 1.00 0.00 C ATOM 722 CG ASP A 47 9.583 -1.104 11.811 1.00 0.00 C ATOM 723 OD1 ASP A 47 8.669 -1.938 11.970 1.00 0.00 O ATOM 724 OD2 ASP A 47 10.554 -1.009 12.593 1.00 0.00 O ATOM 0 H ASP A 47 11.497 -1.525 9.895 1.00 0.00 H new ATOM 0 HA ASP A 47 8.730 -1.617 9.208 1.00 0.00 H new ATOM 0 HB2 ASP A 47 10.374 0.513 10.654 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.624 0.417 10.650 1.00 0.00 H new ATOM 729 N GLU A 48 10.582 0.679 7.746 1.00 0.00 N ATOM 730 CA GLU A 48 10.534 1.733 6.738 1.00 0.00 C ATOM 731 C GLU A 48 11.210 1.310 5.432 1.00 0.00 C ATOM 732 O GLU A 48 12.368 0.883 5.423 1.00 0.00 O ATOM 733 CB GLU A 48 11.165 3.023 7.281 1.00 0.00 C ATOM 734 CG GLU A 48 12.636 2.899 7.652 1.00 0.00 C ATOM 735 CD GLU A 48 13.233 4.216 8.112 1.00 0.00 C ATOM 736 OE1 GLU A 48 12.728 5.282 7.705 1.00 0.00 O ATOM 737 OE2 GLU A 48 14.223 4.188 8.872 1.00 0.00 O ATOM 0 H GLU A 48 11.511 0.482 8.118 1.00 0.00 H new ATOM 0 HA GLU A 48 9.484 1.921 6.512 1.00 0.00 H new ATOM 0 HB2 GLU A 48 11.057 3.808 6.533 1.00 0.00 H new ATOM 0 HB3 GLU A 48 10.607 3.343 8.161 1.00 0.00 H new ATOM 0 HG2 GLU A 48 12.746 2.158 8.444 1.00 0.00 H new ATOM 0 HG3 GLU A 48 13.195 2.532 6.791 1.00 0.00 H new ATOM 744 N LYS A 49 10.466 1.424 4.332 1.00 0.00 N ATOM 745 CA LYS A 49 10.980 1.131 2.994 1.00 0.00 C ATOM 746 C LYS A 49 10.362 2.080 1.967 1.00 0.00 C ATOM 747 O LYS A 49 9.166 2.352 2.011 1.00 0.00 O ATOM 748 CB LYS A 49 10.675 -0.319 2.597 1.00 0.00 C ATOM 749 CG LYS A 49 11.479 -1.353 3.366 1.00 0.00 C ATOM 750 CD LYS A 49 11.098 -2.766 2.955 1.00 0.00 C ATOM 751 CE LYS A 49 11.934 -3.809 3.679 1.00 0.00 C ATOM 752 NZ LYS A 49 13.366 -3.753 3.286 1.00 0.00 N ATOM 0 H LYS A 49 9.491 1.722 4.343 1.00 0.00 H new ATOM 0 HA LYS A 49 12.061 1.272 3.012 1.00 0.00 H new ATOM 0 HB2 LYS A 49 9.613 -0.511 2.751 1.00 0.00 H new ATOM 0 HB3 LYS A 49 10.870 -0.442 1.532 1.00 0.00 H new ATOM 0 HG2 LYS A 49 12.543 -1.195 3.189 1.00 0.00 H new ATOM 0 HG3 LYS A 49 11.311 -1.225 4.435 1.00 0.00 H new ATOM 0 HD2 LYS A 49 10.042 -2.934 3.168 1.00 0.00 H new ATOM 0 HD3 LYS A 49 11.228 -2.879 1.879 1.00 0.00 H new ATOM 0 HE2 LYS A 49 11.848 -3.658 4.755 1.00 0.00 H new ATOM 0 HE3 LYS A 49 11.539 -4.802 3.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 13.860 -4.590 3.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 13.441 -3.736 2.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 13.800 -2.893 3.678 1.00 0.00 H new ATOM 766 N ILE A 50 11.177 2.584 1.048 1.00 0.00 N ATOM 767 CA ILE A 50 10.695 3.501 0.015 1.00 0.00 C ATOM 768 C ILE A 50 10.357 2.724 -1.257 1.00 0.00 C ATOM 769 O ILE A 50 10.800 1.584 -1.420 1.00 0.00 O ATOM 770 CB ILE A 50 11.744 4.605 -0.281 1.00 0.00 C ATOM 771 CG1 ILE A 50 11.120 5.752 -1.077 1.00 0.00 C ATOM 772 CG2 ILE A 50 12.939 4.031 -1.030 1.00 0.00 C ATOM 773 CD1 ILE A 50 12.069 6.907 -1.332 1.00 0.00 C ATOM 0 H ILE A 50 12.174 2.375 0.995 1.00 0.00 H new ATOM 0 HA ILE A 50 9.791 3.989 0.380 1.00 0.00 H new ATOM 0 HB ILE A 50 12.092 4.999 0.674 1.00 0.00 H new ATOM 0 HG12 ILE A 50 10.765 5.367 -2.033 1.00 0.00 H new ATOM 0 HG13 ILE A 50 10.247 6.123 -0.539 1.00 0.00 H new ATOM 0 HG21 ILE A 50 13.661 4.824 -1.226 1.00 0.00 H new ATOM 0 HG22 ILE A 50 13.408 3.255 -0.426 1.00 0.00 H new ATOM 0 HG23 ILE A 50 12.605 3.603 -1.975 1.00 0.00 H new ATOM 0 HD11 ILE A 50 11.555 7.681 -1.902 1.00 0.00 H new ATOM 0 HD12 ILE A 50 12.405 7.319 -0.380 1.00 0.00 H new ATOM 0 HD13 ILE A 50 12.930 6.552 -1.898 1.00 0.00 H new ATOM 785 N CYS A 51 9.568 3.315 -2.155 1.00 0.00 N ATOM 786 CA CYS A 51 9.197 2.608 -3.379 1.00 0.00 C ATOM 787 C CYS A 51 10.065 3.075 -4.541 1.00 0.00 C ATOM 788 O CYS A 51 9.981 4.226 -4.957 1.00 0.00 O ATOM 789 CB CYS A 51 7.705 2.804 -3.700 1.00 0.00 C ATOM 790 SG CYS A 51 7.140 2.032 -5.252 1.00 0.00 S ATOM 0 H CYS A 51 9.183 4.255 -2.063 1.00 0.00 H new ATOM 0 HA CYS A 51 9.367 1.543 -3.224 1.00 0.00 H new ATOM 0 HB2 CYS A 51 7.116 2.401 -2.876 1.00 0.00 H new ATOM 0 HB3 CYS A 51 7.497 3.873 -3.747 1.00 0.00 H new ATOM 0 HG CYS A 51 6.442 2.890 -5.934 1.00 0.00 H new ATOM 795 N PRO A 52 10.921 2.183 -5.081 1.00 0.00 N ATOM 796 CA PRO A 52 11.798 2.506 -6.218 1.00 0.00 C ATOM 797 C PRO A 52 11.015 3.096 -7.389 1.00 0.00 C ATOM 798 O PRO A 52 11.514 3.942 -8.134 1.00 0.00 O ATOM 799 CB PRO A 52 12.400 1.152 -6.598 1.00 0.00 C ATOM 800 CG PRO A 52 12.356 0.357 -5.338 1.00 0.00 C ATOM 801 CD PRO A 52 11.114 0.796 -4.615 1.00 0.00 C ATOM 0 HA PRO A 52 12.546 3.257 -5.964 1.00 0.00 H new ATOM 0 HB2 PRO A 52 11.827 0.671 -7.391 1.00 0.00 H new ATOM 0 HB3 PRO A 52 13.421 1.260 -6.964 1.00 0.00 H new ATOM 0 HG2 PRO A 52 12.326 -0.711 -5.552 1.00 0.00 H new ATOM 0 HG3 PRO A 52 13.244 0.536 -4.732 1.00 0.00 H new ATOM 0 HD2 PRO A 52 10.260 0.166 -4.864 1.00 0.00 H new ATOM 0 HD3 PRO A 52 11.241 0.749 -3.533 1.00 0.00 H new ATOM 809 N TYR A 53 9.777 2.648 -7.527 1.00 0.00 N ATOM 810 CA TYR A 53 8.871 3.185 -8.525 1.00 0.00 C ATOM 811 C TYR A 53 7.746 3.943 -7.830 1.00 0.00 C ATOM 812 O TYR A 53 6.657 3.383 -7.593 1.00 0.00 O ATOM 813 CB TYR A 53 8.313 2.061 -9.401 1.00 0.00 C ATOM 814 CG TYR A 53 9.392 1.182 -9.998 1.00 0.00 C ATOM 815 CD1 TYR A 53 10.017 1.525 -11.191 1.00 0.00 C ATOM 816 CD2 TYR A 53 9.794 0.016 -9.358 1.00 0.00 C ATOM 817 CE1 TYR A 53 11.013 0.729 -11.730 1.00 0.00 C ATOM 818 CE2 TYR A 53 10.786 -0.785 -9.890 1.00 0.00 C ATOM 819 CZ TYR A 53 11.393 -0.424 -11.075 1.00 0.00 C ATOM 820 OH TYR A 53 12.389 -1.214 -11.602 1.00 0.00 O ATOM 0 H TYR A 53 9.376 1.906 -6.953 1.00 0.00 H new ATOM 0 HA TYR A 53 9.413 3.874 -9.173 1.00 0.00 H new ATOM 0 HB2 TYR A 53 7.639 1.445 -8.806 1.00 0.00 H new ATOM 0 HB3 TYR A 53 7.720 2.496 -10.206 1.00 0.00 H new ATOM 0 HD1 TYR A 53 9.721 2.427 -11.706 1.00 0.00 H new ATOM 0 HD2 TYR A 53 9.323 -0.269 -8.429 1.00 0.00 H new ATOM 0 HE1 TYR A 53 11.490 1.009 -12.658 1.00 0.00 H new ATOM 0 HE2 TYR A 53 11.085 -1.689 -9.381 1.00 0.00 H new ATOM 0 HH TYR A 53 12.537 -1.987 -11.018 1.00 0.00 H new ATOM 830 N CYS A 54 8.070 5.179 -7.439 1.00 0.00 N ATOM 831 CA CYS A 54 7.173 6.101 -6.721 1.00 0.00 C ATOM 832 C CYS A 54 7.986 7.152 -5.981 1.00 0.00 C ATOM 833 O CYS A 54 7.854 8.347 -6.234 1.00 0.00 O ATOM 834 CB CYS A 54 6.318 5.404 -5.648 1.00 0.00 C ATOM 835 SG CYS A 54 4.734 4.738 -6.207 1.00 0.00 S ATOM 0 H CYS A 54 8.990 5.581 -7.617 1.00 0.00 H new ATOM 0 HA CYS A 54 6.526 6.528 -7.487 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.901 4.589 -5.220 1.00 0.00 H new ATOM 0 HB3 CYS A 54 6.127 6.116 -4.845 1.00 0.00 H new ATOM 0 HG CYS A 54 4.519 3.591 -5.634 1.00 0.00 H new ATOM 840 N SER A 55 8.904 6.638 -5.158 1.00 0.00 N ATOM 841 CA SER A 55 9.352 7.262 -3.911 1.00 0.00 C ATOM 842 C SER A 55 8.362 6.794 -2.847 1.00 0.00 C ATOM 843 O SER A 55 7.844 5.684 -2.955 1.00 0.00 O ATOM 844 CB SER A 55 9.439 8.803 -3.975 1.00 0.00 C ATOM 845 OG SER A 55 8.156 9.412 -3.953 1.00 0.00 O ATOM 0 H SER A 55 9.369 5.750 -5.347 1.00 0.00 H new ATOM 0 HA SER A 55 10.375 6.960 -3.688 1.00 0.00 H new ATOM 0 HB2 SER A 55 10.027 9.168 -3.133 1.00 0.00 H new ATOM 0 HB3 SER A 55 9.965 9.099 -4.883 1.00 0.00 H new ATOM 0 HG SER A 55 7.762 9.377 -4.850 1.00 0.00 H new ATOM 851 N THR A 56 8.142 7.579 -1.809 1.00 0.00 N ATOM 852 CA THR A 56 7.046 7.365 -0.902 1.00 0.00 C ATOM 853 C THR A 56 7.482 6.366 0.141 1.00 0.00 C ATOM 854 O THR A 56 7.112 5.195 0.110 1.00 0.00 O ATOM 855 CB THR A 56 5.758 6.919 -1.629 1.00 0.00 C ATOM 856 OG1 THR A 56 5.531 7.763 -2.769 1.00 0.00 O ATOM 857 CG2 THR A 56 4.559 7.008 -0.709 1.00 0.00 C ATOM 0 H THR A 56 8.724 8.384 -1.576 1.00 0.00 H new ATOM 0 HA THR A 56 6.791 8.309 -0.420 1.00 0.00 H new ATOM 0 HB THR A 56 5.887 5.884 -1.944 1.00 0.00 H new ATOM 0 HG1 THR A 56 4.715 7.478 -3.230 1.00 0.00 H new ATOM 0 HG21 THR A 56 3.665 6.689 -1.245 1.00 0.00 H new ATOM 0 HG22 THR A 56 4.715 6.362 0.155 1.00 0.00 H new ATOM 0 HG23 THR A 56 4.433 8.038 -0.374 1.00 0.00 H new ATOM 865 N LEU A 57 8.359 6.842 1.013 1.00 0.00 N ATOM 866 CA LEU A 57 8.909 6.030 2.072 1.00 0.00 C ATOM 867 C LEU A 57 7.779 5.538 2.952 1.00 0.00 C ATOM 868 O LEU A 57 7.203 6.311 3.715 1.00 0.00 O ATOM 869 CB LEU A 57 9.919 6.848 2.882 1.00 0.00 C ATOM 870 CG LEU A 57 11.113 6.069 3.439 1.00 0.00 C ATOM 871 CD1 LEU A 57 12.082 7.019 4.120 1.00 0.00 C ATOM 872 CD2 LEU A 57 10.659 4.991 4.409 1.00 0.00 C ATOM 0 H LEU A 57 8.705 7.802 1.001 1.00 0.00 H new ATOM 0 HA LEU A 57 9.430 5.170 1.653 1.00 0.00 H new ATOM 0 HB2 LEU A 57 10.297 7.652 2.250 1.00 0.00 H new ATOM 0 HB3 LEU A 57 9.394 7.316 3.715 1.00 0.00 H new ATOM 0 HG LEU A 57 11.620 5.580 2.607 1.00 0.00 H new ATOM 0 HD11 LEU A 57 12.928 6.456 4.513 1.00 0.00 H new ATOM 0 HD12 LEU A 57 12.439 7.754 3.398 1.00 0.00 H new ATOM 0 HD13 LEU A 57 11.575 7.531 4.938 1.00 0.00 H new ATOM 0 HD21 LEU A 57 11.528 4.454 4.789 1.00 0.00 H new ATOM 0 HD22 LEU A 57 10.125 5.451 5.240 1.00 0.00 H new ATOM 0 HD23 LEU A 57 9.998 4.294 3.895 1.00 0.00 H new ATOM 884 N TYR A 58 7.437 4.270 2.793 1.00 0.00 N ATOM 885 CA TYR A 58 6.382 3.666 3.574 1.00 0.00 C ATOM 886 C TYR A 58 6.936 3.207 4.907 1.00 0.00 C ATOM 887 O TYR A 58 7.755 2.292 4.970 1.00 0.00 O ATOM 888 CB TYR A 58 5.741 2.494 2.830 1.00 0.00 C ATOM 889 CG TYR A 58 5.125 2.866 1.499 1.00 0.00 C ATOM 890 CD1 TYR A 58 4.013 3.704 1.427 1.00 0.00 C ATOM 891 CD2 TYR A 58 5.651 2.371 0.314 1.00 0.00 C ATOM 892 CE1 TYR A 58 3.450 4.029 0.209 1.00 0.00 C ATOM 893 CE2 TYR A 58 5.094 2.695 -0.907 1.00 0.00 C ATOM 894 CZ TYR A 58 3.995 3.526 -0.955 1.00 0.00 C ATOM 895 OH TYR A 58 3.439 3.856 -2.172 1.00 0.00 O ATOM 0 H TYR A 58 7.881 3.640 2.125 1.00 0.00 H new ATOM 0 HA TYR A 58 5.606 4.413 3.743 1.00 0.00 H new ATOM 0 HB2 TYR A 58 6.497 1.726 2.666 1.00 0.00 H new ATOM 0 HB3 TYR A 58 4.971 2.054 3.464 1.00 0.00 H new ATOM 0 HD1 TYR A 58 3.587 4.104 2.335 1.00 0.00 H new ATOM 0 HD2 TYR A 58 6.512 1.720 0.348 1.00 0.00 H new ATOM 0 HE1 TYR A 58 2.586 4.675 0.167 1.00 0.00 H new ATOM 0 HE2 TYR A 58 5.517 2.300 -1.819 1.00 0.00 H new ATOM 0 HH TYR A 58 3.943 3.420 -2.891 1.00 0.00 H new ATOM 905 N ARG A 59 6.524 3.878 5.966 1.00 0.00 N ATOM 906 CA ARG A 59 6.986 3.528 7.295 1.00 0.00 C ATOM 907 C ARG A 59 5.901 2.783 8.049 1.00 0.00 C ATOM 908 O ARG A 59 4.832 3.333 8.317 1.00 0.00 O ATOM 909 CB ARG A 59 7.394 4.772 8.088 1.00 0.00 C ATOM 910 CG ARG A 59 8.347 5.694 7.350 1.00 0.00 C ATOM 911 CD ARG A 59 9.083 6.617 8.308 1.00 0.00 C ATOM 912 NE ARG A 59 8.184 7.285 9.252 1.00 0.00 N ATOM 913 CZ ARG A 59 8.585 8.182 10.155 1.00 0.00 C ATOM 914 NH1 ARG A 59 9.859 8.543 10.227 1.00 0.00 N ATOM 915 NH2 ARG A 59 7.707 8.711 10.993 1.00 0.00 N ATOM 0 H ARG A 59 5.874 4.664 5.932 1.00 0.00 H new ATOM 0 HA ARG A 59 7.860 2.887 7.183 1.00 0.00 H new ATOM 0 HB2 ARG A 59 6.497 5.331 8.352 1.00 0.00 H new ATOM 0 HB3 ARG A 59 7.860 4.457 9.022 1.00 0.00 H new ATOM 0 HG2 ARG A 59 9.068 5.100 6.789 1.00 0.00 H new ATOM 0 HG3 ARG A 59 7.791 6.289 6.625 1.00 0.00 H new ATOM 0 HD2 ARG A 59 9.824 6.042 8.863 1.00 0.00 H new ATOM 0 HD3 ARG A 59 9.627 7.369 7.736 1.00 0.00 H new ATOM 0 HE ARG A 59 7.192 7.050 9.217 1.00 0.00 H new ATOM 0 HH11 ARG A 59 10.542 8.134 9.589 1.00 0.00 H new ATOM 0 HH12 ARG A 59 10.156 9.229 10.921 1.00 0.00 H new ATOM 0 HH21 ARG A 59 6.727 8.433 10.947 1.00 0.00 H new ATOM 0 HH22 ARG A 59 8.011 9.397 11.684 1.00 0.00 H new ATOM 929 N TYR A 60 6.164 1.528 8.358 1.00 0.00 N ATOM 930 CA TYR A 60 5.287 0.764 9.217 1.00 0.00 C ATOM 931 C TYR A 60 5.670 1.016 10.666 1.00 0.00 C ATOM 932 O TYR A 60 6.571 0.381 11.201 1.00 0.00 O ATOM 933 CB TYR A 60 5.362 -0.734 8.898 1.00 0.00 C ATOM 934 CG TYR A 60 4.486 -1.579 9.797 1.00 0.00 C ATOM 935 CD1 TYR A 60 3.105 -1.550 9.675 1.00 0.00 C ATOM 936 CD2 TYR A 60 5.040 -2.398 10.774 1.00 0.00 C ATOM 937 CE1 TYR A 60 2.300 -2.307 10.500 1.00 0.00 C ATOM 938 CE2 TYR A 60 4.239 -3.162 11.602 1.00 0.00 C ATOM 939 CZ TYR A 60 2.871 -3.111 11.459 1.00 0.00 C ATOM 940 OH TYR A 60 2.064 -3.863 12.281 1.00 0.00 O ATOM 0 H TYR A 60 6.981 1.017 8.025 1.00 0.00 H new ATOM 0 HA TYR A 60 4.259 1.084 9.046 1.00 0.00 H new ATOM 0 HB2 TYR A 60 5.068 -0.893 7.861 1.00 0.00 H new ATOM 0 HB3 TYR A 60 6.396 -1.067 8.991 1.00 0.00 H new ATOM 0 HD1 TYR A 60 2.652 -0.924 8.921 1.00 0.00 H new ATOM 0 HD2 TYR A 60 6.113 -2.438 10.888 1.00 0.00 H new ATOM 0 HE1 TYR A 60 1.226 -2.269 10.394 1.00 0.00 H new ATOM 0 HE2 TYR A 60 4.684 -3.795 12.356 1.00 0.00 H new ATOM 0 HH TYR A 60 1.241 -4.100 11.804 1.00 0.00 H new ATOM 950 N ASP A 61 5.014 1.977 11.284 1.00 0.00 N ATOM 951 CA ASP A 61 5.301 2.300 12.668 1.00 0.00 C ATOM 952 C ASP A 61 4.541 1.340 13.572 1.00 0.00 C ATOM 953 O ASP A 61 3.324 1.204 13.451 1.00 0.00 O ATOM 954 CB ASP A 61 4.910 3.748 12.982 1.00 0.00 C ATOM 955 CG ASP A 61 5.520 4.259 14.275 1.00 0.00 C ATOM 956 OD1 ASP A 61 5.409 3.576 15.316 1.00 0.00 O ATOM 957 OD2 ASP A 61 6.113 5.356 14.261 1.00 0.00 O ATOM 0 H ASP A 61 4.284 2.545 10.854 1.00 0.00 H new ATOM 0 HA ASP A 61 6.372 2.197 12.843 1.00 0.00 H new ATOM 0 HB2 ASP A 61 5.225 4.390 12.159 1.00 0.00 H new ATOM 0 HB3 ASP A 61 3.824 3.820 13.045 1.00 0.00 H new ATOM 962 N PRO A 62 5.251 0.648 14.474 1.00 0.00 N ATOM 963 CA PRO A 62 4.638 -0.294 15.421 1.00 0.00 C ATOM 964 C PRO A 62 3.605 0.370 16.334 1.00 0.00 C ATOM 965 O PRO A 62 2.837 -0.310 17.015 1.00 0.00 O ATOM 966 CB PRO A 62 5.823 -0.820 16.240 1.00 0.00 C ATOM 967 CG PRO A 62 6.935 0.144 15.999 1.00 0.00 C ATOM 968 CD PRO A 62 6.712 0.704 14.624 1.00 0.00 C ATOM 0 HA PRO A 62 4.087 -1.077 14.900 1.00 0.00 H new ATOM 0 HB2 PRO A 62 5.574 -0.874 17.300 1.00 0.00 H new ATOM 0 HB3 PRO A 62 6.101 -1.826 15.926 1.00 0.00 H new ATOM 0 HG2 PRO A 62 6.932 0.936 16.747 1.00 0.00 H new ATOM 0 HG3 PRO A 62 7.903 -0.353 16.065 1.00 0.00 H new ATOM 0 HD2 PRO A 62 7.087 1.724 14.538 1.00 0.00 H new ATOM 0 HD3 PRO A 62 7.219 0.113 13.861 1.00 0.00 H new ATOM 976 N SER A 63 3.590 1.700 16.346 1.00 0.00 N ATOM 977 CA SER A 63 2.612 2.449 17.124 1.00 0.00 C ATOM 978 C SER A 63 1.295 2.571 16.354 1.00 0.00 C ATOM 979 O SER A 63 0.269 2.961 16.913 1.00 0.00 O ATOM 980 CB SER A 63 3.150 3.842 17.444 1.00 0.00 C ATOM 981 OG SER A 63 4.518 3.782 17.807 1.00 0.00 O ATOM 0 H SER A 63 4.246 2.281 15.824 1.00 0.00 H new ATOM 0 HA SER A 63 2.429 1.912 18.055 1.00 0.00 H new ATOM 0 HB2 SER A 63 3.027 4.492 16.578 1.00 0.00 H new ATOM 0 HB3 SER A 63 2.572 4.282 18.257 1.00 0.00 H new ATOM 0 HG SER A 63 5.074 3.875 17.005 1.00 0.00 H new ATOM 987 N LEU A 64 1.336 2.243 15.068 1.00 0.00 N ATOM 988 CA LEU A 64 0.159 2.325 14.215 1.00 0.00 C ATOM 989 C LEU A 64 -0.648 1.033 14.281 1.00 0.00 C ATOM 990 O LEU A 64 -0.370 0.152 15.097 1.00 0.00 O ATOM 991 CB LEU A 64 0.561 2.620 12.765 1.00 0.00 C ATOM 992 CG LEU A 64 1.186 3.994 12.522 1.00 0.00 C ATOM 993 CD1 LEU A 64 1.628 4.129 11.073 1.00 0.00 C ATOM 994 CD2 LEU A 64 0.201 5.099 12.876 1.00 0.00 C ATOM 0 H LEU A 64 2.177 1.916 14.592 1.00 0.00 H new ATOM 0 HA LEU A 64 -0.463 3.143 14.579 1.00 0.00 H new ATOM 0 HB2 LEU A 64 1.267 1.856 12.440 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -0.323 2.526 12.135 1.00 0.00 H new ATOM 0 HG LEU A 64 2.062 4.090 13.164 1.00 0.00 H new ATOM 0 HD11 LEU A 64 2.071 5.113 10.918 1.00 0.00 H new ATOM 0 HD12 LEU A 64 2.365 3.359 10.844 1.00 0.00 H new ATOM 0 HD13 LEU A 64 0.765 4.012 10.417 1.00 0.00 H new ATOM 0 HD21 LEU A 64 0.663 6.070 12.697 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -0.692 5.002 12.258 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -0.075 5.017 13.927 1.00 0.00 H new ATOM 1006 N SER A 65 -1.637 0.922 13.411 1.00 0.00 N ATOM 1007 CA SER A 65 -2.541 -0.214 13.421 1.00 0.00 C ATOM 1008 C SER A 65 -3.201 -0.351 12.054 1.00 0.00 C ATOM 1009 O SER A 65 -3.023 0.509 11.194 1.00 0.00 O ATOM 1010 CB SER A 65 -3.592 -0.024 14.522 1.00 0.00 C ATOM 1011 OG SER A 65 -4.506 -1.105 14.575 1.00 0.00 O ATOM 0 H SER A 65 -1.835 1.610 12.684 1.00 0.00 H new ATOM 0 HA SER A 65 -1.986 -1.129 13.629 1.00 0.00 H new ATOM 0 HB2 SER A 65 -3.093 0.077 15.486 1.00 0.00 H new ATOM 0 HB3 SER A 65 -4.137 0.903 14.347 1.00 0.00 H new ATOM 0 HG SER A 65 -5.158 -0.947 15.290 1.00 0.00 H new ATOM 1017 N TYR A 66 -3.969 -1.418 11.867 1.00 0.00 N ATOM 1018 CA TYR A 66 -4.647 -1.677 10.599 1.00 0.00 C ATOM 1019 C TYR A 66 -5.669 -0.579 10.299 1.00 0.00 C ATOM 1020 O TYR A 66 -5.994 -0.309 9.144 1.00 0.00 O ATOM 1021 CB TYR A 66 -5.328 -3.053 10.650 1.00 0.00 C ATOM 1022 CG TYR A 66 -6.060 -3.445 9.382 1.00 0.00 C ATOM 1023 CD1 TYR A 66 -5.371 -3.935 8.280 1.00 0.00 C ATOM 1024 CD2 TYR A 66 -7.444 -3.336 9.295 1.00 0.00 C ATOM 1025 CE1 TYR A 66 -6.040 -4.304 7.125 1.00 0.00 C ATOM 1026 CE2 TYR A 66 -8.117 -3.702 8.147 1.00 0.00 C ATOM 1027 CZ TYR A 66 -7.413 -4.185 7.065 1.00 0.00 C ATOM 1028 OH TYR A 66 -8.087 -4.551 5.919 1.00 0.00 O ATOM 0 H TYR A 66 -4.140 -2.124 12.583 1.00 0.00 H new ATOM 0 HA TYR A 66 -3.910 -1.676 9.796 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -4.573 -3.809 10.866 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -6.035 -3.063 11.479 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -4.296 -4.030 8.325 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -8.001 -2.959 10.140 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -5.490 -4.683 6.276 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -9.192 -3.610 8.097 1.00 0.00 H new ATOM 0 HH TYR A 66 -9.048 -4.405 6.044 1.00 0.00 H new ATOM 1038 N ASN A 67 -6.158 0.061 11.353 1.00 0.00 N ATOM 1039 CA ASN A 67 -7.157 1.116 11.213 1.00 0.00 C ATOM 1040 C ASN A 67 -6.509 2.495 11.147 1.00 0.00 C ATOM 1041 O ASN A 67 -7.201 3.510 11.073 1.00 0.00 O ATOM 1042 CB ASN A 67 -8.145 1.072 12.381 1.00 0.00 C ATOM 1043 CG ASN A 67 -9.060 -0.132 12.328 1.00 0.00 C ATOM 1044 OD1 ASN A 67 -8.731 -1.202 12.842 1.00 0.00 O ATOM 1045 ND2 ASN A 67 -10.225 0.039 11.723 1.00 0.00 N ATOM 0 H ASN A 67 -5.880 -0.131 12.315 1.00 0.00 H new ATOM 0 HA ASN A 67 -7.689 0.941 10.278 1.00 0.00 H new ATOM 0 HB2 ASN A 67 -7.591 1.061 13.320 1.00 0.00 H new ATOM 0 HB3 ASN A 67 -8.747 1.981 12.377 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -10.890 -0.733 11.670 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -10.458 0.942 11.310 1.00 0.00 H new ATOM 1052 N GLN A 68 -5.184 2.532 11.168 1.00 0.00 N ATOM 1053 CA GLN A 68 -4.461 3.796 11.184 1.00 0.00 C ATOM 1054 C GLN A 68 -3.487 3.892 10.015 1.00 0.00 C ATOM 1055 O GLN A 68 -2.862 2.908 9.626 1.00 0.00 O ATOM 1056 CB GLN A 68 -3.698 3.980 12.503 1.00 0.00 C ATOM 1057 CG GLN A 68 -4.435 4.824 13.540 1.00 0.00 C ATOM 1058 CD GLN A 68 -5.620 4.119 14.182 1.00 0.00 C ATOM 1059 OE1 GLN A 68 -6.609 4.752 14.549 1.00 0.00 O ATOM 1060 NE2 GLN A 68 -5.521 2.809 14.352 1.00 0.00 N ATOM 0 H GLN A 68 -4.589 1.704 11.174 1.00 0.00 H new ATOM 0 HA GLN A 68 -5.202 4.590 11.089 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -3.491 2.999 12.930 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -2.735 4.445 12.291 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -3.733 5.117 14.321 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -4.784 5.741 13.065 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -4.686 2.315 14.036 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -6.279 2.294 14.799 1.00 0.00 H new ATOM 1069 N THR A 69 -3.366 5.086 9.462 1.00 0.00 N ATOM 1070 CA THR A 69 -2.417 5.344 8.395 1.00 0.00 C ATOM 1071 C THR A 69 -1.640 6.626 8.714 1.00 0.00 C ATOM 1072 O THR A 69 -1.448 6.957 9.884 1.00 0.00 O ATOM 1073 CB THR A 69 -3.127 5.428 7.012 1.00 0.00 C ATOM 1074 OG1 THR A 69 -2.165 5.578 5.955 1.00 0.00 O ATOM 1075 CG2 THR A 69 -4.132 6.575 6.954 1.00 0.00 C ATOM 0 H THR A 69 -3.918 5.898 9.738 1.00 0.00 H new ATOM 0 HA THR A 69 -1.714 4.513 8.331 1.00 0.00 H new ATOM 0 HB THR A 69 -3.671 4.493 6.878 1.00 0.00 H new ATOM 0 HG1 THR A 69 -2.468 5.085 5.164 1.00 0.00 H new ATOM 0 HG21 THR A 69 -4.604 6.596 5.972 1.00 0.00 H new ATOM 0 HG22 THR A 69 -4.894 6.430 7.719 1.00 0.00 H new ATOM 0 HG23 THR A 69 -3.617 7.519 7.130 1.00 0.00 H new ATOM 1083 N ASN A 70 -1.212 7.343 7.693 1.00 0.00 N ATOM 1084 CA ASN A 70 -0.391 8.529 7.874 1.00 0.00 C ATOM 1085 C ASN A 70 -1.249 9.785 7.755 1.00 0.00 C ATOM 1086 O ASN A 70 -2.381 9.725 7.267 1.00 0.00 O ATOM 1087 CB ASN A 70 0.720 8.552 6.823 1.00 0.00 C ATOM 1088 CG ASN A 70 0.214 8.983 5.463 1.00 0.00 C ATOM 1089 OD1 ASN A 70 0.302 10.151 5.098 1.00 0.00 O ATOM 1090 ND2 ASN A 70 -0.336 8.047 4.710 1.00 0.00 N ATOM 0 H ASN A 70 -1.421 7.123 6.719 1.00 0.00 H new ATOM 0 HA ASN A 70 0.057 8.504 8.868 1.00 0.00 H new ATOM 0 HB2 ASN A 70 1.509 9.231 7.146 1.00 0.00 H new ATOM 0 HB3 ASN A 70 1.165 7.560 6.745 1.00 0.00 H new ATOM 0 HD21 ASN A 70 -0.706 8.285 3.790 1.00 0.00 H new ATOM 0 HD22 ASN A 70 -0.391 7.087 5.049 1.00 0.00 H new ATOM 1097 N PRO A 71 -0.728 10.938 8.188 1.00 0.00 N ATOM 1098 CA PRO A 71 -1.467 12.183 8.186 1.00 0.00 C ATOM 1099 C PRO A 71 -1.276 12.972 6.894 1.00 0.00 C ATOM 1100 O PRO A 71 -0.225 13.572 6.676 1.00 0.00 O ATOM 1101 CB PRO A 71 -0.862 12.932 9.373 1.00 0.00 C ATOM 1102 CG PRO A 71 0.519 12.365 9.562 1.00 0.00 C ATOM 1103 CD PRO A 71 0.631 11.128 8.702 1.00 0.00 C ATOM 0 HA PRO A 71 -2.544 12.029 8.258 1.00 0.00 H new ATOM 0 HB2 PRO A 71 -0.820 14.004 9.178 1.00 0.00 H new ATOM 0 HB3 PRO A 71 -1.466 12.795 10.270 1.00 0.00 H new ATOM 0 HG2 PRO A 71 1.275 13.097 9.278 1.00 0.00 H new ATOM 0 HG3 PRO A 71 0.691 12.119 10.610 1.00 0.00 H new ATOM 0 HD2 PRO A 71 1.349 11.266 7.894 1.00 0.00 H new ATOM 0 HD3 PRO A 71 0.964 10.267 9.281 1.00 0.00 H new ATOM 1111 N THR A 72 -2.314 12.980 6.065 1.00 0.00 N ATOM 1112 CA THR A 72 -2.319 13.690 4.783 1.00 0.00 C ATOM 1113 C THR A 72 -3.732 13.713 4.220 1.00 0.00 C ATOM 1114 O THR A 72 -4.351 14.766 4.068 1.00 0.00 O ATOM 1115 CB THR A 72 -1.412 13.013 3.723 1.00 0.00 C ATOM 1116 OG1 THR A 72 -1.495 11.586 3.850 1.00 0.00 O ATOM 1117 CG2 THR A 72 0.039 13.472 3.814 1.00 0.00 C ATOM 0 H THR A 72 -3.186 12.490 6.263 1.00 0.00 H new ATOM 0 HA THR A 72 -1.942 14.693 4.981 1.00 0.00 H new ATOM 0 HB THR A 72 -1.777 13.316 2.741 1.00 0.00 H new ATOM 0 HG1 THR A 72 -0.614 11.227 4.084 1.00 0.00 H new ATOM 0 HG21 THR A 72 0.629 12.967 3.049 1.00 0.00 H new ATOM 0 HG22 THR A 72 0.090 14.550 3.659 1.00 0.00 H new ATOM 0 HG23 THR A 72 0.437 13.228 4.799 1.00 0.00 H new ATOM 1125 N GLY A 73 -4.227 12.520 3.928 1.00 0.00 N ATOM 1126 CA GLY A 73 -5.517 12.360 3.298 1.00 0.00 C ATOM 1127 C GLY A 73 -5.433 11.378 2.150 1.00 0.00 C ATOM 1128 O GLY A 73 -5.854 11.676 1.031 1.00 0.00 O ATOM 0 H GLY A 73 -3.744 11.643 4.122 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -6.244 12.009 4.031 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -5.871 13.324 2.933 1.00 0.00 H new ATOM 1132 N CYS A 74 -4.874 10.206 2.439 1.00 0.00 N ATOM 1133 CA CYS A 74 -4.610 9.192 1.424 1.00 0.00 C ATOM 1134 C CYS A 74 -5.878 8.425 1.047 1.00 0.00 C ATOM 1135 O CYS A 74 -6.984 8.956 1.149 1.00 0.00 O ATOM 1136 CB CYS A 74 -3.541 8.222 1.934 1.00 0.00 C ATOM 1137 SG CYS A 74 -1.929 8.984 2.224 1.00 0.00 S ATOM 0 H CYS A 74 -4.592 9.934 3.381 1.00 0.00 H new ATOM 0 HA CYS A 74 -4.252 9.697 0.527 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -3.889 7.770 2.863 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -3.424 7.415 1.211 1.00 0.00 H new ATOM 0 HG CYS A 74 -2.078 10.049 2.954 1.00 0.00 H new ATOM 1143 N LEU A 75 -5.686 7.168 0.618 1.00 0.00 N ATOM 1144 CA LEU A 75 -6.770 6.307 0.131 1.00 0.00 C ATOM 1145 C LEU A 75 -7.294 6.773 -1.220 1.00 0.00 C ATOM 1146 O LEU A 75 -7.923 7.824 -1.326 1.00 0.00 O ATOM 1147 CB LEU A 75 -7.913 6.242 1.138 1.00 0.00 C ATOM 1148 CG LEU A 75 -7.564 5.554 2.446 1.00 0.00 C ATOM 1149 CD1 LEU A 75 -8.136 6.335 3.612 1.00 0.00 C ATOM 1150 CD2 LEU A 75 -8.094 4.133 2.432 1.00 0.00 C ATOM 0 H LEU A 75 -4.770 6.720 0.600 1.00 0.00 H new ATOM 0 HA LEU A 75 -6.352 5.308 0.008 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -8.248 7.257 1.354 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -8.753 5.720 0.681 1.00 0.00 H new ATOM 0 HG LEU A 75 -6.481 5.518 2.561 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -7.881 5.834 4.546 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -7.719 7.342 3.615 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -9.220 6.391 3.515 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -7.842 3.641 3.372 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -9.177 4.150 2.310 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -7.644 3.585 1.604 1.00 0.00 H new ATOM 1162 N TYR A 76 -7.032 5.988 -2.255 1.00 0.00 N ATOM 1163 CA TYR A 76 -7.459 6.352 -3.594 1.00 0.00 C ATOM 1164 C TYR A 76 -8.886 5.894 -3.845 1.00 0.00 C ATOM 1165 O TYR A 76 -9.159 4.700 -3.962 1.00 0.00 O ATOM 1166 CB TYR A 76 -6.526 5.766 -4.658 1.00 0.00 C ATOM 1167 CG TYR A 76 -6.917 6.159 -6.069 1.00 0.00 C ATOM 1168 CD1 TYR A 76 -6.660 7.438 -6.549 1.00 0.00 C ATOM 1169 CD2 TYR A 76 -7.557 5.259 -6.914 1.00 0.00 C ATOM 1170 CE1 TYR A 76 -7.030 7.809 -7.826 1.00 0.00 C ATOM 1171 CE2 TYR A 76 -7.928 5.622 -8.195 1.00 0.00 C ATOM 1172 CZ TYR A 76 -7.663 6.900 -8.646 1.00 0.00 C ATOM 1173 OH TYR A 76 -8.034 7.272 -9.922 1.00 0.00 O ATOM 0 H TYR A 76 -6.530 5.102 -2.193 1.00 0.00 H new ATOM 0 HA TYR A 76 -7.417 7.439 -3.667 1.00 0.00 H new ATOM 0 HB2 TYR A 76 -5.507 6.099 -4.463 1.00 0.00 H new ATOM 0 HB3 TYR A 76 -6.527 4.679 -4.576 1.00 0.00 H new ATOM 0 HD1 TYR A 76 -6.162 8.154 -5.912 1.00 0.00 H new ATOM 0 HD2 TYR A 76 -7.768 4.259 -6.563 1.00 0.00 H new ATOM 0 HE1 TYR A 76 -6.824 8.808 -8.181 1.00 0.00 H new ATOM 0 HE2 TYR A 76 -8.422 4.910 -8.840 1.00 0.00 H new ATOM 0 HH TYR A 76 -8.468 6.516 -10.370 1.00 0.00 H new ATOM 1183 N ASN A 77 -9.787 6.855 -3.900 1.00 0.00 N ATOM 1184 CA ASN A 77 -11.174 6.596 -4.244 1.00 0.00 C ATOM 1185 C ASN A 77 -11.448 7.118 -5.656 1.00 0.00 C ATOM 1186 O ASN A 77 -10.663 7.912 -6.180 1.00 0.00 O ATOM 1187 CB ASN A 77 -12.117 7.244 -3.218 1.00 0.00 C ATOM 1188 CG ASN A 77 -11.828 8.716 -2.982 1.00 0.00 C ATOM 1189 OD1 ASN A 77 -12.368 9.585 -3.663 1.00 0.00 O ATOM 1190 ND2 ASN A 77 -10.981 9.003 -2.002 1.00 0.00 N ATOM 0 H ASN A 77 -9.581 7.835 -3.708 1.00 0.00 H new ATOM 0 HA ASN A 77 -11.359 5.522 -4.223 1.00 0.00 H new ATOM 0 HB2 ASN A 77 -13.146 7.133 -3.560 1.00 0.00 H new ATOM 0 HB3 ASN A 77 -12.036 6.709 -2.272 1.00 0.00 H new ATOM 0 HD21 ASN A 77 -10.757 9.975 -1.790 1.00 0.00 H new ATOM 0 HD22 ASN A 77 -10.554 8.251 -1.460 1.00 0.00 H new