USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 328 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 34 CYS SG : rot -146:sc= -4.37! USER MOD Set 1.2: A 39 CYS SG : rot 92:sc= -0.21 USER MOD Set 1.3: A 52 HIS : no HD1:sc= -11.1! C(o=-21!,f=-19!) USER MOD Set 1.4: A 56 HIS : no HE2:sc= -5.33! C(o=-21!,f=-19!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 127:sc= 0.359 USER MOD Single : A 40 THR OG1 : rot -40:sc= -0.168! USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.608 K(o=-0.61,f=-3.9!) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -6.59! K(o=-6.6!,f=-2.6) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N ILE A 20 -6.967 7.336 6.660 1.00 0.00 N ATOM 93 CA ILE A 20 -5.551 6.878 6.637 1.00 0.00 C ATOM 94 C ILE A 20 -5.080 6.765 5.191 1.00 0.00 C ATOM 95 O ILE A 20 -4.132 7.402 4.778 1.00 0.00 O ATOM 96 CB ILE A 20 -5.448 5.506 7.309 1.00 0.00 C ATOM 97 CG1 ILE A 20 -6.275 5.502 8.598 1.00 0.00 C ATOM 98 CG2 ILE A 20 -3.987 5.211 7.645 1.00 0.00 C ATOM 99 CD1 ILE A 20 -5.996 6.782 9.386 1.00 0.00 C ATOM 0 HA ILE A 20 -4.928 7.595 7.172 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.828 4.743 6.630 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -7.337 5.432 8.361 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.024 4.629 9.201 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.914 4.234 8.123 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.396 5.212 6.729 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.608 5.976 8.322 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.584 6.780 10.304 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.936 6.832 9.635 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -6.269 7.648 8.782 1.00 0.00 H new ATOM 111 N ASP A 21 -5.742 5.954 4.423 1.00 0.00 N ATOM 112 CA ASP A 21 -5.349 5.782 2.995 1.00 0.00 C ATOM 113 C ASP A 21 -5.591 7.090 2.237 1.00 0.00 C ATOM 114 O ASP A 21 -5.191 7.240 1.099 1.00 0.00 O ATOM 115 CB ASP A 21 -6.185 4.666 2.367 1.00 0.00 C ATOM 116 CG ASP A 21 -5.376 3.367 2.353 1.00 0.00 C ATOM 117 OD1 ASP A 21 -4.222 3.407 2.749 1.00 0.00 O ATOM 118 OD2 ASP A 21 -5.924 2.356 1.947 1.00 0.00 O ATOM 0 H ASP A 21 -6.544 5.398 4.721 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.292 5.520 2.938 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -7.107 4.526 2.931 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.471 4.939 1.351 1.00 0.00 H new ATOM 123 N LYS A 22 -6.243 8.036 2.855 1.00 0.00 N ATOM 124 CA LYS A 22 -6.510 9.331 2.166 1.00 0.00 C ATOM 125 C LYS A 22 -5.241 10.186 2.169 1.00 0.00 C ATOM 126 O LYS A 22 -5.236 11.305 1.698 1.00 0.00 O ATOM 127 CB LYS A 22 -7.629 10.076 2.896 1.00 0.00 C ATOM 128 CG LYS A 22 -7.891 11.413 2.201 1.00 0.00 C ATOM 129 CD LYS A 22 -9.312 11.884 2.518 1.00 0.00 C ATOM 130 CE LYS A 22 -9.306 13.391 2.777 1.00 0.00 C ATOM 131 NZ LYS A 22 -10.497 14.013 2.131 1.00 0.00 N ATOM 0 H LYS A 22 -6.603 7.969 3.807 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.813 9.137 1.137 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.537 9.473 2.902 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.350 10.243 3.936 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.167 12.156 2.535 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.764 11.306 1.124 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.978 11.650 1.687 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.695 11.356 3.391 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.318 13.586 3.849 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.392 13.835 2.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.492 15.038 2.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.467 13.838 1.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.364 13.597 2.528 1.00 0.00 H new ATOM 145 N TYR A 23 -4.163 9.669 2.695 1.00 0.00 N ATOM 146 CA TYR A 23 -2.899 10.458 2.724 1.00 0.00 C ATOM 147 C TYR A 23 -1.702 9.503 2.772 1.00 0.00 C ATOM 148 O TYR A 23 -0.811 9.650 3.585 1.00 0.00 O ATOM 149 CB TYR A 23 -2.887 11.356 3.963 1.00 0.00 C ATOM 150 CG TYR A 23 -3.701 12.598 3.692 1.00 0.00 C ATOM 151 CD1 TYR A 23 -3.452 13.362 2.545 1.00 0.00 C ATOM 152 CD2 TYR A 23 -4.705 12.987 4.587 1.00 0.00 C ATOM 153 CE1 TYR A 23 -4.207 14.514 2.293 1.00 0.00 C ATOM 154 CE2 TYR A 23 -5.460 14.139 4.335 1.00 0.00 C ATOM 155 CZ TYR A 23 -5.211 14.902 3.188 1.00 0.00 C ATOM 156 OH TYR A 23 -5.956 16.038 2.940 1.00 0.00 O ATOM 0 H TYR A 23 -4.104 8.737 3.105 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.835 11.075 1.828 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -3.297 10.819 4.818 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -1.863 11.628 4.218 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.677 13.063 1.855 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -4.897 12.398 5.472 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.015 15.103 1.408 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.234 14.439 5.025 1.00 0.00 H new ATOM 0 HH TYR A 23 -6.611 16.163 3.659 1.00 0.00 H new ATOM 166 N VAL A 24 -1.676 8.527 1.907 1.00 0.00 N ATOM 167 CA VAL A 24 -0.538 7.564 1.901 1.00 0.00 C ATOM 168 C VAL A 24 0.057 7.482 0.493 1.00 0.00 C ATOM 169 O VAL A 24 -0.631 7.184 -0.464 1.00 0.00 O ATOM 170 CB VAL A 24 -1.041 6.183 2.325 1.00 0.00 C ATOM 171 CG1 VAL A 24 0.128 5.197 2.352 1.00 0.00 C ATOM 172 CG2 VAL A 24 -1.661 6.274 3.721 1.00 0.00 C ATOM 0 H VAL A 24 -2.394 8.354 1.203 1.00 0.00 H new ATOM 0 HA VAL A 24 0.229 7.902 2.597 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.791 5.837 1.614 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.232 4.214 2.654 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.572 5.131 1.359 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.879 5.542 3.062 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -2.020 5.291 4.025 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.910 6.621 4.431 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -2.495 6.975 3.704 1.00 0.00 H new ATOM 182 N LYS A 25 1.328 7.746 0.356 1.00 0.00 N ATOM 183 CA LYS A 25 1.960 7.685 -0.993 1.00 0.00 C ATOM 184 C LYS A 25 2.892 6.471 -1.072 1.00 0.00 C ATOM 185 O LYS A 25 4.099 6.604 -1.084 1.00 0.00 O ATOM 186 CB LYS A 25 2.769 8.962 -1.235 1.00 0.00 C ATOM 187 CG LYS A 25 3.421 8.899 -2.618 1.00 0.00 C ATOM 188 CD LYS A 25 2.435 9.407 -3.672 1.00 0.00 C ATOM 189 CE LYS A 25 2.309 8.375 -4.794 1.00 0.00 C ATOM 190 NZ LYS A 25 1.120 8.696 -5.633 1.00 0.00 N ATOM 0 H LYS A 25 1.955 8.001 1.119 1.00 0.00 H new ATOM 0 HA LYS A 25 1.182 7.595 -1.751 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.120 9.835 -1.167 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.533 9.072 -0.466 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.328 9.504 -2.632 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.717 7.875 -2.846 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.461 9.586 -3.217 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.778 10.359 -4.077 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.211 8.376 -5.407 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.211 7.374 -4.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.034 7.995 -6.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.263 8.674 -5.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.232 9.644 -6.045 1.00 0.00 H new ATOM 204 N GLU A 26 2.341 5.289 -1.130 1.00 0.00 N ATOM 205 CA GLU A 26 3.200 4.074 -1.214 1.00 0.00 C ATOM 206 C GLU A 26 3.854 4.015 -2.595 1.00 0.00 C ATOM 207 O GLU A 26 3.185 3.947 -3.607 1.00 0.00 O ATOM 208 CB GLU A 26 2.342 2.824 -1.002 1.00 0.00 C ATOM 209 CG GLU A 26 3.173 1.576 -1.307 1.00 0.00 C ATOM 210 CD GLU A 26 2.567 0.837 -2.501 1.00 0.00 C ATOM 211 OE1 GLU A 26 1.792 1.447 -3.219 1.00 0.00 O ATOM 212 OE2 GLU A 26 2.888 -0.328 -2.677 1.00 0.00 O ATOM 0 H GLU A 26 1.336 5.113 -1.123 1.00 0.00 H new ATOM 0 HA GLU A 26 3.971 4.117 -0.444 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.978 2.790 0.025 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.466 2.857 -1.649 1.00 0.00 H new ATOM 0 HG2 GLU A 26 4.203 1.857 -1.525 1.00 0.00 H new ATOM 0 HG3 GLU A 26 3.198 0.921 -0.436 1.00 0.00 H new ATOM 219 N MET A 27 5.158 4.046 -2.648 1.00 0.00 N ATOM 220 CA MET A 27 5.848 3.999 -3.968 1.00 0.00 C ATOM 221 C MET A 27 6.400 2.587 -4.214 1.00 0.00 C ATOM 222 O MET A 27 7.037 2.013 -3.348 1.00 0.00 O ATOM 223 CB MET A 27 7.001 5.004 -3.972 1.00 0.00 C ATOM 224 CG MET A 27 6.892 5.902 -5.206 1.00 0.00 C ATOM 225 SD MET A 27 8.278 7.065 -5.230 1.00 0.00 S ATOM 226 CE MET A 27 7.299 8.586 -5.159 1.00 0.00 C ATOM 0 H MET A 27 5.774 4.102 -1.837 1.00 0.00 H new ATOM 0 HA MET A 27 5.139 4.251 -4.757 1.00 0.00 H new ATOM 0 HB2 MET A 27 6.973 5.609 -3.066 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.956 4.478 -3.975 1.00 0.00 H new ATOM 0 HG2 MET A 27 6.896 5.296 -6.112 1.00 0.00 H new ATOM 0 HG3 MET A 27 5.947 6.446 -5.191 1.00 0.00 H new ATOM 0 HE1 MET A 27 7.966 9.448 -5.164 1.00 0.00 H new ATOM 0 HE2 MET A 27 6.638 8.634 -6.024 1.00 0.00 H new ATOM 0 HE3 MET A 27 6.703 8.593 -4.246 1.00 0.00 H new ATOM 236 N PRO A 28 6.154 2.072 -5.395 1.00 0.00 N ATOM 237 CA PRO A 28 6.622 0.731 -5.779 1.00 0.00 C ATOM 238 C PRO A 28 8.135 0.750 -5.984 1.00 0.00 C ATOM 239 O PRO A 28 8.764 -0.273 -6.165 1.00 0.00 O ATOM 240 CB PRO A 28 5.870 0.438 -7.081 1.00 0.00 C ATOM 241 CG PRO A 28 5.447 1.809 -7.652 1.00 0.00 C ATOM 242 CD PRO A 28 5.414 2.783 -6.459 1.00 0.00 C ATOM 0 HA PRO A 28 6.432 -0.033 -5.025 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.506 -0.098 -7.786 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.000 -0.191 -6.895 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.152 2.148 -8.411 1.00 0.00 H new ATOM 0 HG3 PRO A 28 4.469 1.746 -8.130 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.887 3.733 -6.707 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.392 3.005 -6.154 1.00 0.00 H new ATOM 250 N ASP A 29 8.727 1.912 -5.928 1.00 0.00 N ATOM 251 CA ASP A 29 10.199 2.001 -6.087 1.00 0.00 C ATOM 252 C ASP A 29 10.835 1.925 -4.699 1.00 0.00 C ATOM 253 O ASP A 29 11.960 2.336 -4.497 1.00 0.00 O ATOM 254 CB ASP A 29 10.580 3.324 -6.762 1.00 0.00 C ATOM 255 CG ASP A 29 9.672 4.446 -6.257 1.00 0.00 C ATOM 256 OD1 ASP A 29 9.726 4.738 -5.074 1.00 0.00 O ATOM 257 OD2 ASP A 29 8.939 4.997 -7.063 1.00 0.00 O ATOM 0 H ASP A 29 8.251 2.802 -5.779 1.00 0.00 H new ATOM 0 HA ASP A 29 10.555 1.182 -6.712 1.00 0.00 H new ATOM 0 HB2 ASP A 29 11.622 3.564 -6.550 1.00 0.00 H new ATOM 0 HB3 ASP A 29 10.489 3.230 -7.844 1.00 0.00 H new ATOM 262 N LYS A 30 10.102 1.412 -3.739 1.00 0.00 N ATOM 263 CA LYS A 30 10.631 1.302 -2.350 1.00 0.00 C ATOM 264 C LYS A 30 10.653 2.684 -1.704 1.00 0.00 C ATOM 265 O LYS A 30 11.689 3.181 -1.306 1.00 0.00 O ATOM 266 CB LYS A 30 12.044 0.707 -2.363 1.00 0.00 C ATOM 267 CG LYS A 30 11.995 -0.741 -1.872 1.00 0.00 C ATOM 268 CD LYS A 30 13.190 -1.012 -0.956 1.00 0.00 C ATOM 269 CE LYS A 30 14.489 -0.658 -1.687 1.00 0.00 C ATOM 270 NZ LYS A 30 14.944 -1.829 -2.488 1.00 0.00 N ATOM 0 H LYS A 30 9.152 1.063 -3.864 1.00 0.00 H new ATOM 0 HA LYS A 30 9.983 0.642 -1.773 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.457 0.746 -3.371 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.703 1.296 -1.725 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.064 -0.922 -1.335 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.012 -1.424 -2.721 1.00 0.00 H new ATOM 0 HD2 LYS A 30 13.102 -0.423 -0.043 1.00 0.00 H new ATOM 0 HD3 LYS A 30 13.203 -2.061 -0.658 1.00 0.00 H new ATOM 0 HE2 LYS A 30 14.330 0.202 -2.338 1.00 0.00 H new ATOM 0 HE3 LYS A 30 15.258 -0.375 -0.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 15.826 -1.589 -2.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 15.112 -2.638 -1.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 14.212 -2.079 -3.184 1.00 0.00 H new ATOM 284 N THR A 31 9.513 3.309 -1.596 1.00 0.00 N ATOM 285 CA THR A 31 9.462 4.658 -0.974 1.00 0.00 C ATOM 286 C THR A 31 8.094 4.873 -0.326 1.00 0.00 C ATOM 287 O THR A 31 7.223 4.029 -0.393 1.00 0.00 O ATOM 288 CB THR A 31 9.690 5.722 -2.041 1.00 0.00 C ATOM 289 OG1 THR A 31 10.632 5.246 -2.990 1.00 0.00 O ATOM 290 CG2 THR A 31 10.220 6.999 -1.387 1.00 0.00 C ATOM 0 H THR A 31 8.615 2.942 -1.912 1.00 0.00 H new ATOM 0 HA THR A 31 10.240 4.733 -0.214 1.00 0.00 H new ATOM 0 HB THR A 31 8.748 5.939 -2.544 1.00 0.00 H new ATOM 0 HG1 THR A 31 10.257 5.326 -3.892 1.00 0.00 H new ATOM 0 HG21 THR A 31 10.383 7.759 -2.151 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.494 7.364 -0.661 1.00 0.00 H new ATOM 0 HG23 THR A 31 11.162 6.785 -0.882 1.00 0.00 H new ATOM 298 N PHE A 32 7.901 6.001 0.297 1.00 0.00 N ATOM 299 CA PHE A 32 6.595 6.286 0.954 1.00 0.00 C ATOM 300 C PHE A 32 6.498 7.785 1.230 1.00 0.00 C ATOM 301 O PHE A 32 7.475 8.424 1.568 1.00 0.00 O ATOM 302 CB PHE A 32 6.508 5.518 2.275 1.00 0.00 C ATOM 303 CG PHE A 32 5.587 4.333 2.112 1.00 0.00 C ATOM 304 CD1 PHE A 32 4.217 4.471 2.362 1.00 0.00 C ATOM 305 CD2 PHE A 32 6.104 3.096 1.711 1.00 0.00 C ATOM 306 CE1 PHE A 32 3.364 3.371 2.211 1.00 0.00 C ATOM 307 CE2 PHE A 32 5.252 1.996 1.560 1.00 0.00 C ATOM 308 CZ PHE A 32 3.882 2.133 1.811 1.00 0.00 C ATOM 0 H PHE A 32 8.596 6.743 0.380 1.00 0.00 H new ATOM 0 HA PHE A 32 5.778 5.975 0.303 1.00 0.00 H new ATOM 0 HB2 PHE A 32 7.500 5.182 2.578 1.00 0.00 H new ATOM 0 HB3 PHE A 32 6.139 6.173 3.064 1.00 0.00 H new ATOM 0 HD1 PHE A 32 3.818 5.426 2.671 1.00 0.00 H new ATOM 0 HD2 PHE A 32 7.161 2.990 1.518 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.307 3.477 2.403 1.00 0.00 H new ATOM 0 HE2 PHE A 32 5.652 1.042 1.250 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.224 1.284 1.696 1.00 0.00 H new ATOM 318 N GLU A 33 5.336 8.359 1.084 1.00 0.00 N ATOM 319 CA GLU A 33 5.205 9.820 1.334 1.00 0.00 C ATOM 320 C GLU A 33 3.821 10.137 1.903 1.00 0.00 C ATOM 321 O GLU A 33 2.824 10.086 1.209 1.00 0.00 O ATOM 322 CB GLU A 33 5.401 10.579 0.021 1.00 0.00 C ATOM 323 CG GLU A 33 6.087 11.918 0.304 1.00 0.00 C ATOM 324 CD GLU A 33 5.054 13.046 0.244 1.00 0.00 C ATOM 325 OE1 GLU A 33 3.930 12.775 -0.146 1.00 0.00 O ATOM 326 OE2 GLU A 33 5.405 14.162 0.590 1.00 0.00 O ATOM 0 H GLU A 33 4.478 7.883 0.805 1.00 0.00 H new ATOM 0 HA GLU A 33 5.963 10.126 2.055 1.00 0.00 H new ATOM 0 HB2 GLU A 33 6.005 9.987 -0.667 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.438 10.746 -0.462 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.560 11.896 1.286 1.00 0.00 H new ATOM 0 HG3 GLU A 33 6.877 12.095 -0.426 1.00 0.00 H new ATOM 333 N CYS A 34 3.758 10.483 3.159 1.00 0.00 N ATOM 334 CA CYS A 34 2.448 10.828 3.778 1.00 0.00 C ATOM 335 C CYS A 34 1.877 12.045 3.040 1.00 0.00 C ATOM 336 O CYS A 34 2.386 13.143 3.145 1.00 0.00 O ATOM 337 CB CYS A 34 2.679 11.150 5.257 1.00 0.00 C ATOM 338 SG CYS A 34 1.109 11.472 6.094 1.00 0.00 S ATOM 0 H CYS A 34 4.561 10.542 3.785 1.00 0.00 H new ATOM 0 HA CYS A 34 1.743 10.000 3.704 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.190 10.317 5.740 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.330 12.019 5.348 1.00 0.00 H new ATOM 0 HG CYS A 34 1.283 12.379 7.009 1.00 0.00 H new ATOM 343 N LEU A 35 0.843 11.849 2.264 1.00 0.00 N ATOM 344 CA LEU A 35 0.260 12.981 1.483 1.00 0.00 C ATOM 345 C LEU A 35 -0.541 13.925 2.384 1.00 0.00 C ATOM 346 O LEU A 35 -1.178 14.844 1.910 1.00 0.00 O ATOM 347 CB LEU A 35 -0.661 12.422 0.397 1.00 0.00 C ATOM 348 CG LEU A 35 0.147 11.544 -0.557 1.00 0.00 C ATOM 349 CD1 LEU A 35 -0.366 10.105 -0.485 1.00 0.00 C ATOM 350 CD2 LEU A 35 -0.008 12.070 -1.986 1.00 0.00 C ATOM 0 H LEU A 35 0.376 10.951 2.137 1.00 0.00 H new ATOM 0 HA LEU A 35 1.078 13.545 1.036 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -1.464 11.841 0.850 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -1.130 13.238 -0.153 1.00 0.00 H new ATOM 0 HG LEU A 35 1.199 11.569 -0.272 1.00 0.00 H new ATOM 0 HD11 LEU A 35 0.211 9.479 -1.166 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -0.257 9.730 0.533 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.418 10.079 -0.771 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.568 11.445 -2.668 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -1.060 12.045 -2.271 1.00 0.00 H new ATOM 0 HD23 LEU A 35 0.357 13.096 -2.038 1.00 0.00 H new ATOM 362 N PHE A 36 -0.520 13.724 3.670 1.00 0.00 N ATOM 363 CA PHE A 36 -1.288 14.636 4.564 1.00 0.00 C ATOM 364 C PHE A 36 -0.687 16.043 4.483 1.00 0.00 C ATOM 365 O PHE A 36 0.519 16.194 4.434 1.00 0.00 O ATOM 366 CB PHE A 36 -1.208 14.131 6.003 1.00 0.00 C ATOM 367 CG PHE A 36 -2.018 15.037 6.899 1.00 0.00 C ATOM 368 CD1 PHE A 36 -1.472 16.243 7.353 1.00 0.00 C ATOM 369 CD2 PHE A 36 -3.311 14.668 7.279 1.00 0.00 C ATOM 370 CE1 PHE A 36 -2.221 17.079 8.190 1.00 0.00 C ATOM 371 CE2 PHE A 36 -4.061 15.502 8.116 1.00 0.00 C ATOM 372 CZ PHE A 36 -3.516 16.708 8.571 1.00 0.00 C ATOM 0 H PHE A 36 -0.010 12.976 4.139 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.331 14.662 4.249 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.585 13.110 6.063 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.170 14.107 6.334 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.473 16.529 7.058 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.732 13.738 6.926 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -1.800 18.009 8.541 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.060 15.215 8.411 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.095 17.353 9.216 1.00 0.00 H new ATOM 382 N PRO A 37 -1.541 17.034 4.473 1.00 0.00 N ATOM 383 CA PRO A 37 -1.111 18.439 4.398 1.00 0.00 C ATOM 384 C PRO A 37 -0.546 18.891 5.743 1.00 0.00 C ATOM 385 O PRO A 37 -1.242 18.960 6.735 1.00 0.00 O ATOM 386 CB PRO A 37 -2.395 19.194 4.046 1.00 0.00 C ATOM 387 CG PRO A 37 -3.568 18.284 4.481 1.00 0.00 C ATOM 388 CD PRO A 37 -3.006 16.850 4.546 1.00 0.00 C ATOM 0 HA PRO A 37 -0.320 18.611 3.669 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -2.435 20.153 4.562 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -2.442 19.404 2.977 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -3.959 18.592 5.451 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.392 18.346 3.770 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.299 16.348 5.468 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -3.373 16.240 3.720 1.00 0.00 H new ATOM 396 N GLY A 38 0.723 19.185 5.780 1.00 0.00 N ATOM 397 CA GLY A 38 1.353 19.616 7.055 1.00 0.00 C ATOM 398 C GLY A 38 2.374 18.561 7.475 1.00 0.00 C ATOM 399 O GLY A 38 3.253 18.814 8.274 1.00 0.00 O ATOM 0 H GLY A 38 1.352 19.145 4.978 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.839 20.584 6.929 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.595 19.738 7.829 1.00 0.00 H new ATOM 403 N CYS A 39 2.265 17.375 6.935 1.00 0.00 N ATOM 404 CA CYS A 39 3.232 16.302 7.300 1.00 0.00 C ATOM 405 C CYS A 39 4.605 16.628 6.711 1.00 0.00 C ATOM 406 O CYS A 39 4.745 17.506 5.883 1.00 0.00 O ATOM 407 CB CYS A 39 2.749 14.966 6.733 1.00 0.00 C ATOM 408 SG CYS A 39 3.574 13.608 7.600 1.00 0.00 S ATOM 0 H CYS A 39 1.550 17.105 6.259 1.00 0.00 H new ATOM 0 HA CYS A 39 3.305 16.237 8.386 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.668 14.880 6.846 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.963 14.913 5.666 1.00 0.00 H new ATOM 0 HG CYS A 39 2.851 13.238 8.615 1.00 0.00 H new ATOM 413 N THR A 40 5.618 15.920 7.127 1.00 0.00 N ATOM 414 CA THR A 40 6.982 16.178 6.590 1.00 0.00 C ATOM 415 C THR A 40 7.845 14.934 6.800 1.00 0.00 C ATOM 416 O THR A 40 9.049 15.018 6.941 1.00 0.00 O ATOM 417 CB THR A 40 7.607 17.364 7.327 1.00 0.00 C ATOM 418 OG1 THR A 40 6.610 18.345 7.575 1.00 0.00 O ATOM 419 CG2 THR A 40 8.720 17.971 6.470 1.00 0.00 C ATOM 0 H THR A 40 5.559 15.172 7.818 1.00 0.00 H new ATOM 0 HA THR A 40 6.920 16.408 5.526 1.00 0.00 H new ATOM 0 HB THR A 40 8.025 17.023 8.274 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.025 18.422 6.793 1.00 0.00 H new ATOM 0 HG21 THR A 40 9.165 18.816 6.996 1.00 0.00 H new ATOM 0 HG22 THR A 40 9.485 17.218 6.281 1.00 0.00 H new ATOM 0 HG23 THR A 40 8.304 18.312 5.522 1.00 0.00 H new ATOM 427 N LYS A 41 7.239 13.777 6.831 1.00 0.00 N ATOM 428 CA LYS A 41 8.028 12.530 7.042 1.00 0.00 C ATOM 429 C LYS A 41 7.836 11.580 5.857 1.00 0.00 C ATOM 430 O LYS A 41 6.728 11.281 5.458 1.00 0.00 O ATOM 431 CB LYS A 41 7.557 11.842 8.324 1.00 0.00 C ATOM 432 CG LYS A 41 7.991 12.666 9.536 1.00 0.00 C ATOM 433 CD LYS A 41 8.979 11.855 10.377 1.00 0.00 C ATOM 434 CE LYS A 41 8.282 10.607 10.923 1.00 0.00 C ATOM 435 NZ LYS A 41 9.306 9.620 11.366 1.00 0.00 N ATOM 0 H LYS A 41 6.234 13.642 6.720 1.00 0.00 H new ATOM 0 HA LYS A 41 9.084 12.787 7.127 1.00 0.00 H new ATOM 0 HB2 LYS A 41 6.472 11.735 8.314 1.00 0.00 H new ATOM 0 HB3 LYS A 41 7.976 10.838 8.385 1.00 0.00 H new ATOM 0 HG2 LYS A 41 8.454 13.597 9.209 1.00 0.00 H new ATOM 0 HG3 LYS A 41 7.122 12.936 10.136 1.00 0.00 H new ATOM 0 HD2 LYS A 41 9.839 11.568 9.771 1.00 0.00 H new ATOM 0 HD3 LYS A 41 9.357 12.462 11.199 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.635 10.875 11.758 1.00 0.00 H new ATOM 0 HE3 LYS A 41 7.646 10.167 10.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 8.833 8.772 11.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 9.906 9.356 10.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 9.895 10.042 12.112 1.00 0.00 H new ATOM 449 N THR A 42 8.913 11.094 5.300 1.00 0.00 N ATOM 450 CA THR A 42 8.807 10.151 4.151 1.00 0.00 C ATOM 451 C THR A 42 9.566 8.869 4.495 1.00 0.00 C ATOM 452 O THR A 42 10.618 8.908 5.100 1.00 0.00 O ATOM 453 CB THR A 42 9.417 10.789 2.903 1.00 0.00 C ATOM 454 OG1 THR A 42 10.823 10.581 2.904 1.00 0.00 O ATOM 455 CG2 THR A 42 9.119 12.288 2.897 1.00 0.00 C ATOM 0 H THR A 42 9.865 11.311 5.593 1.00 0.00 H new ATOM 0 HA THR A 42 7.759 9.922 3.956 1.00 0.00 H new ATOM 0 HB THR A 42 8.984 10.332 2.013 1.00 0.00 H new ATOM 0 HG1 THR A 42 11.215 10.988 2.103 1.00 0.00 H new ATOM 0 HG21 THR A 42 9.554 12.742 2.007 1.00 0.00 H new ATOM 0 HG22 THR A 42 8.040 12.445 2.894 1.00 0.00 H new ATOM 0 HG23 THR A 42 9.550 12.748 3.786 1.00 0.00 H new ATOM 463 N PHE A 43 9.040 7.732 4.132 1.00 0.00 N ATOM 464 CA PHE A 43 9.739 6.458 4.464 1.00 0.00 C ATOM 465 C PHE A 43 9.800 5.564 3.224 1.00 0.00 C ATOM 466 O PHE A 43 9.672 6.026 2.106 1.00 0.00 O ATOM 467 CB PHE A 43 8.986 5.723 5.580 1.00 0.00 C ATOM 468 CG PHE A 43 8.148 6.697 6.381 1.00 0.00 C ATOM 469 CD1 PHE A 43 7.039 7.320 5.791 1.00 0.00 C ATOM 470 CD2 PHE A 43 8.473 6.969 7.715 1.00 0.00 C ATOM 471 CE1 PHE A 43 6.260 8.213 6.533 1.00 0.00 C ATOM 472 CE2 PHE A 43 7.691 7.862 8.459 1.00 0.00 C ATOM 473 CZ PHE A 43 6.584 8.483 7.866 1.00 0.00 C ATOM 0 H PHE A 43 8.162 7.629 3.623 1.00 0.00 H new ATOM 0 HA PHE A 43 10.750 6.688 4.800 1.00 0.00 H new ATOM 0 HB2 PHE A 43 8.347 4.952 5.150 1.00 0.00 H new ATOM 0 HB3 PHE A 43 9.696 5.219 6.236 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.786 7.110 4.762 1.00 0.00 H new ATOM 0 HD2 PHE A 43 9.327 6.490 8.171 1.00 0.00 H new ATOM 0 HE1 PHE A 43 5.408 8.694 6.076 1.00 0.00 H new ATOM 0 HE2 PHE A 43 7.941 8.071 9.489 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.980 9.171 8.439 1.00 0.00 H new ATOM 483 N LYS A 44 9.997 4.287 3.412 1.00 0.00 N ATOM 484 CA LYS A 44 10.067 3.364 2.245 1.00 0.00 C ATOM 485 C LYS A 44 9.128 2.177 2.468 1.00 0.00 C ATOM 486 O LYS A 44 8.266 2.207 3.324 1.00 0.00 O ATOM 487 CB LYS A 44 11.500 2.858 2.078 1.00 0.00 C ATOM 488 CG LYS A 44 11.913 2.063 3.319 1.00 0.00 C ATOM 489 CD LYS A 44 13.431 1.874 3.323 1.00 0.00 C ATOM 490 CE LYS A 44 13.880 1.352 4.688 1.00 0.00 C ATOM 491 NZ LYS A 44 15.364 1.441 4.791 1.00 0.00 N ATOM 0 H LYS A 44 10.112 3.844 4.323 1.00 0.00 H new ATOM 0 HA LYS A 44 9.764 3.899 1.345 1.00 0.00 H new ATOM 0 HB2 LYS A 44 11.573 2.230 1.190 1.00 0.00 H new ATOM 0 HB3 LYS A 44 12.178 3.699 1.930 1.00 0.00 H new ATOM 0 HG2 LYS A 44 11.599 2.588 4.221 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.415 1.093 3.325 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.722 1.173 2.541 1.00 0.00 H new ATOM 0 HD3 LYS A 44 13.926 2.820 3.104 1.00 0.00 H new ATOM 0 HE2 LYS A 44 13.414 1.934 5.483 1.00 0.00 H new ATOM 0 HE3 LYS A 44 13.557 0.319 4.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 15.669 1.086 5.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 15.799 0.867 4.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 15.661 2.432 4.685 1.00 0.00 H new ATOM 505 N ARG A 45 9.284 1.135 1.696 1.00 0.00 N ATOM 506 CA ARG A 45 8.401 -0.057 1.849 1.00 0.00 C ATOM 507 C ARG A 45 8.173 -0.350 3.333 1.00 0.00 C ATOM 508 O ARG A 45 9.059 -0.799 4.030 1.00 0.00 O ATOM 509 CB ARG A 45 9.065 -1.268 1.190 1.00 0.00 C ATOM 510 CG ARG A 45 8.239 -1.708 -0.021 1.00 0.00 C ATOM 511 CD ARG A 45 8.000 -3.217 0.046 1.00 0.00 C ATOM 512 NE ARG A 45 7.097 -3.627 -1.066 1.00 0.00 N ATOM 513 CZ ARG A 45 5.820 -3.780 -0.847 1.00 0.00 C ATOM 514 NH1 ARG A 45 5.380 -4.872 -0.283 1.00 0.00 N ATOM 515 NH2 ARG A 45 4.981 -2.841 -1.191 1.00 0.00 N ATOM 0 H ARG A 45 9.989 1.058 0.963 1.00 0.00 H new ATOM 0 HA ARG A 45 7.442 0.144 1.371 1.00 0.00 H new ATOM 0 HB2 ARG A 45 10.079 -1.016 0.880 1.00 0.00 H new ATOM 0 HB3 ARG A 45 9.145 -2.086 1.906 1.00 0.00 H new ATOM 0 HG2 ARG A 45 7.286 -1.178 -0.037 1.00 0.00 H new ATOM 0 HG3 ARG A 45 8.761 -1.452 -0.943 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.948 -3.750 -0.026 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.557 -3.484 1.006 1.00 0.00 H new ATOM 0 HE ARG A 45 7.477 -3.788 -1.999 1.00 0.00 H new ATOM 0 HH11 ARG A 45 6.035 -5.606 -0.013 1.00 0.00 H new ATOM 0 HH12 ARG A 45 4.382 -4.991 -0.112 1.00 0.00 H new ATOM 0 HH21 ARG A 45 5.324 -1.987 -1.631 1.00 0.00 H new ATOM 0 HH22 ARG A 45 3.983 -2.961 -1.020 1.00 0.00 H new ATOM 529 N ARG A 46 6.987 -0.101 3.818 1.00 0.00 N ATOM 530 CA ARG A 46 6.697 -0.366 5.256 1.00 0.00 C ATOM 531 C ARG A 46 5.226 -0.053 5.543 1.00 0.00 C ATOM 532 O ARG A 46 4.551 0.581 4.757 1.00 0.00 O ATOM 533 CB ARG A 46 7.587 0.520 6.130 1.00 0.00 C ATOM 534 CG ARG A 46 8.698 -0.328 6.754 1.00 0.00 C ATOM 535 CD ARG A 46 9.234 0.369 8.006 1.00 0.00 C ATOM 536 NE ARG A 46 10.466 -0.327 8.472 1.00 0.00 N ATOM 537 CZ ARG A 46 10.765 -0.346 9.740 1.00 0.00 C ATOM 538 NH1 ARG A 46 10.111 -1.129 10.554 1.00 0.00 N ATOM 539 NH2 ARG A 46 11.719 0.419 10.197 1.00 0.00 N ATOM 0 H ARG A 46 6.206 0.275 3.280 1.00 0.00 H new ATOM 0 HA ARG A 46 6.898 -1.414 5.480 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.020 1.322 5.531 1.00 0.00 H new ATOM 0 HB3 ARG A 46 6.992 0.992 6.912 1.00 0.00 H new ATOM 0 HG2 ARG A 46 8.315 -1.315 7.011 1.00 0.00 H new ATOM 0 HG3 ARG A 46 9.504 -0.476 6.035 1.00 0.00 H new ATOM 0 HD2 ARG A 46 9.454 1.414 7.788 1.00 0.00 H new ATOM 0 HD3 ARG A 46 8.479 0.360 8.792 1.00 0.00 H new ATOM 0 HE ARG A 46 11.076 -0.789 7.798 1.00 0.00 H new ATOM 0 HH11 ARG A 46 9.365 -1.727 10.198 1.00 0.00 H new ATOM 0 HH12 ARG A 46 10.346 -1.143 11.547 1.00 0.00 H new ATOM 0 HH21 ARG A 46 12.230 1.031 9.561 1.00 0.00 H new ATOM 0 HH22 ARG A 46 11.953 0.404 11.190 1.00 0.00 H new ATOM 553 N TYR A 47 4.724 -0.492 6.666 1.00 0.00 N ATOM 554 CA TYR A 47 3.298 -0.219 7.003 1.00 0.00 C ATOM 555 C TYR A 47 3.232 0.436 8.379 1.00 0.00 C ATOM 556 O TYR A 47 2.177 0.553 8.972 1.00 0.00 O ATOM 557 CB TYR A 47 2.492 -1.526 7.050 1.00 0.00 C ATOM 558 CG TYR A 47 3.389 -2.709 6.779 1.00 0.00 C ATOM 559 CD1 TYR A 47 4.026 -2.831 5.541 1.00 0.00 C ATOM 560 CD2 TYR A 47 3.583 -3.679 7.769 1.00 0.00 C ATOM 561 CE1 TYR A 47 4.858 -3.928 5.288 1.00 0.00 C ATOM 562 CE2 TYR A 47 4.417 -4.776 7.518 1.00 0.00 C ATOM 563 CZ TYR A 47 5.054 -4.901 6.277 1.00 0.00 C ATOM 564 OH TYR A 47 5.875 -5.982 6.029 1.00 0.00 O ATOM 0 H TYR A 47 5.240 -1.028 7.364 1.00 0.00 H new ATOM 0 HA TYR A 47 2.878 0.435 6.239 1.00 0.00 H new ATOM 0 HB2 TYR A 47 2.021 -1.635 8.027 1.00 0.00 H new ATOM 0 HB3 TYR A 47 1.691 -1.493 6.312 1.00 0.00 H new ATOM 0 HD1 TYR A 47 3.876 -2.079 4.780 1.00 0.00 H new ATOM 0 HD2 TYR A 47 3.090 -3.582 8.725 1.00 0.00 H new ATOM 0 HE1 TYR A 47 5.349 -4.024 4.331 1.00 0.00 H new ATOM 0 HE2 TYR A 47 4.569 -5.525 8.281 1.00 0.00 H new ATOM 0 HH TYR A 47 5.902 -6.560 6.820 1.00 0.00 H new ATOM 574 N ASN A 48 4.349 0.857 8.900 1.00 0.00 N ATOM 575 CA ASN A 48 4.341 1.491 10.241 1.00 0.00 C ATOM 576 C ASN A 48 4.007 2.974 10.095 1.00 0.00 C ATOM 577 O ASN A 48 3.392 3.576 10.957 1.00 0.00 O ATOM 578 CB ASN A 48 5.718 1.335 10.891 1.00 0.00 C ATOM 579 CG ASN A 48 6.097 -0.146 10.936 1.00 0.00 C ATOM 580 OD1 ASN A 48 7.146 -0.531 10.456 1.00 0.00 O ATOM 581 ND2 ASN A 48 5.284 -0.999 11.495 1.00 0.00 N ATOM 0 H ASN A 48 5.264 0.789 8.455 1.00 0.00 H new ATOM 0 HA ASN A 48 3.592 1.009 10.869 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.464 1.895 10.327 1.00 0.00 H new ATOM 0 HB3 ASN A 48 5.705 1.749 11.899 1.00 0.00 H new ATOM 0 HD21 ASN A 48 5.528 -1.989 11.530 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.404 -0.676 11.898 1.00 0.00 H new ATOM 588 N ILE A 49 4.400 3.570 9.004 1.00 0.00 N ATOM 589 CA ILE A 49 4.096 5.015 8.807 1.00 0.00 C ATOM 590 C ILE A 49 2.574 5.181 8.802 1.00 0.00 C ATOM 591 O ILE A 49 2.048 6.202 9.200 1.00 0.00 O ATOM 592 CB ILE A 49 4.728 5.541 7.493 1.00 0.00 C ATOM 593 CG1 ILE A 49 3.713 5.547 6.342 1.00 0.00 C ATOM 594 CG2 ILE A 49 5.921 4.667 7.094 1.00 0.00 C ATOM 595 CD1 ILE A 49 3.452 4.116 5.883 1.00 0.00 C ATOM 0 H ILE A 49 4.915 3.123 8.245 1.00 0.00 H new ATOM 0 HA ILE A 49 4.527 5.604 9.617 1.00 0.00 H new ATOM 0 HB ILE A 49 5.056 6.564 7.677 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.782 6.011 6.667 1.00 0.00 H new ATOM 0 HG13 ILE A 49 4.093 6.142 5.512 1.00 0.00 H new ATOM 0 HG21 ILE A 49 6.357 5.046 6.170 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.670 4.691 7.885 1.00 0.00 H new ATOM 0 HG23 ILE A 49 5.586 3.641 6.943 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.731 4.122 5.066 1.00 0.00 H new ATOM 0 HD12 ILE A 49 4.385 3.668 5.541 1.00 0.00 H new ATOM 0 HD13 ILE A 49 3.053 3.534 6.714 1.00 0.00 H new ATOM 607 N ARG A 50 1.863 4.172 8.376 1.00 0.00 N ATOM 608 CA ARG A 50 0.379 4.263 8.371 1.00 0.00 C ATOM 609 C ARG A 50 -0.080 4.565 9.795 1.00 0.00 C ATOM 610 O ARG A 50 -0.821 5.495 10.039 1.00 0.00 O ATOM 611 CB ARG A 50 -0.217 2.930 7.912 1.00 0.00 C ATOM 612 CG ARG A 50 -0.914 3.118 6.563 1.00 0.00 C ATOM 613 CD ARG A 50 -1.740 1.872 6.235 1.00 0.00 C ATOM 614 NE ARG A 50 -0.882 0.880 5.529 1.00 0.00 N ATOM 615 CZ ARG A 50 -1.399 -0.236 5.090 1.00 0.00 C ATOM 616 NH1 ARG A 50 -2.053 -1.017 5.906 1.00 0.00 N ATOM 617 NH2 ARG A 50 -1.262 -0.570 3.836 1.00 0.00 N ATOM 0 H ARG A 50 2.247 3.292 8.032 1.00 0.00 H new ATOM 0 HA ARG A 50 0.050 5.048 7.690 1.00 0.00 H new ATOM 0 HB2 ARG A 50 0.568 2.179 7.826 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -0.928 2.564 8.652 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -1.559 3.996 6.594 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -0.175 3.293 5.781 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -2.140 1.436 7.151 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -2.592 2.141 5.611 1.00 0.00 H new ATOM 0 HE ARG A 50 0.110 1.072 5.388 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -2.160 -0.756 6.886 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -2.457 -1.889 5.564 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -0.751 0.041 3.198 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -1.666 -1.442 3.493 1.00 0.00 H new ATOM 631 N SER A 51 0.375 3.793 10.743 1.00 0.00 N ATOM 632 CA SER A 51 -0.015 4.043 12.155 1.00 0.00 C ATOM 633 C SER A 51 0.357 5.482 12.516 1.00 0.00 C ATOM 634 O SER A 51 -0.328 6.144 13.270 1.00 0.00 O ATOM 635 CB SER A 51 0.737 3.075 13.068 1.00 0.00 C ATOM 636 OG SER A 51 0.231 3.185 14.392 1.00 0.00 O ATOM 0 H SER A 51 1.000 3.000 10.599 1.00 0.00 H new ATOM 0 HA SER A 51 -1.087 3.893 12.281 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.622 2.053 12.707 1.00 0.00 H new ATOM 0 HB3 SER A 51 1.804 3.299 13.055 1.00 0.00 H new ATOM 0 HG SER A 51 0.711 2.564 14.978 1.00 0.00 H new ATOM 642 N HIS A 52 1.438 5.969 11.971 1.00 0.00 N ATOM 643 CA HIS A 52 1.862 7.367 12.266 1.00 0.00 C ATOM 644 C HIS A 52 0.722 8.319 11.900 1.00 0.00 C ATOM 645 O HIS A 52 0.303 9.136 12.697 1.00 0.00 O ATOM 646 CB HIS A 52 3.152 7.678 11.465 1.00 0.00 C ATOM 647 CG HIS A 52 3.067 9.019 10.771 1.00 0.00 C ATOM 648 ND1 HIS A 52 3.791 10.120 11.204 1.00 0.00 N ATOM 649 CD2 HIS A 52 2.329 9.455 9.694 1.00 0.00 C ATOM 650 CE1 HIS A 52 3.471 11.155 10.407 1.00 0.00 C ATOM 651 NE2 HIS A 52 2.583 10.806 9.472 1.00 0.00 N ATOM 0 H HIS A 52 2.047 5.458 11.333 1.00 0.00 H new ATOM 0 HA HIS A 52 2.081 7.495 13.326 1.00 0.00 H new ATOM 0 HB2 HIS A 52 4.010 7.670 12.138 1.00 0.00 H new ATOM 0 HB3 HIS A 52 3.319 6.895 10.725 1.00 0.00 H new ATOM 0 HD2 HIS A 52 1.656 8.843 9.111 1.00 0.00 H new ATOM 0 HE1 HIS A 52 3.882 12.148 10.510 1.00 0.00 H new ATOM 0 HE2 HIS A 52 2.178 11.402 8.750 1.00 0.00 H new ATOM 659 N ILE A 53 0.210 8.217 10.713 1.00 0.00 N ATOM 660 CA ILE A 53 -0.905 9.115 10.327 1.00 0.00 C ATOM 661 C ILE A 53 -2.119 8.773 11.175 1.00 0.00 C ATOM 662 O ILE A 53 -3.037 9.542 11.298 1.00 0.00 O ATOM 663 CB ILE A 53 -1.261 8.946 8.849 1.00 0.00 C ATOM 664 CG1 ILE A 53 -1.324 7.464 8.481 1.00 0.00 C ATOM 665 CG2 ILE A 53 -0.211 9.629 7.985 1.00 0.00 C ATOM 666 CD1 ILE A 53 -1.686 7.341 7.005 1.00 0.00 C ATOM 0 H ILE A 53 0.512 7.556 9.997 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.598 10.148 10.489 1.00 0.00 H new ATOM 0 HB ILE A 53 -2.236 9.400 8.675 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -0.364 6.985 8.676 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -2.065 6.953 9.096 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -0.469 9.506 6.933 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -0.175 10.691 8.228 1.00 0.00 H new ATOM 0 HG23 ILE A 53 0.764 9.180 8.174 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -1.734 6.288 6.729 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -2.655 7.807 6.828 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -0.928 7.840 6.402 1.00 0.00 H new ATOM 678 N GLN A 54 -2.145 7.623 11.770 1.00 0.00 N ATOM 679 CA GLN A 54 -3.324 7.278 12.598 1.00 0.00 C ATOM 680 C GLN A 54 -3.387 8.217 13.795 1.00 0.00 C ATOM 681 O GLN A 54 -4.442 8.454 14.345 1.00 0.00 O ATOM 682 CB GLN A 54 -3.231 5.827 13.072 1.00 0.00 C ATOM 683 CG GLN A 54 -4.333 5.001 12.406 1.00 0.00 C ATOM 684 CD GLN A 54 -3.732 4.164 11.276 1.00 0.00 C ATOM 685 OE1 GLN A 54 -3.822 2.953 11.287 1.00 0.00 O ATOM 686 NE2 GLN A 54 -3.116 4.763 10.295 1.00 0.00 N ATOM 0 H GLN A 54 -1.413 6.914 11.722 1.00 0.00 H new ATOM 0 HA GLN A 54 -4.230 7.388 12.001 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.253 5.414 12.825 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -3.332 5.780 14.156 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -4.809 4.351 13.140 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -5.108 5.659 12.013 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -3.040 5.780 10.286 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -2.710 4.214 9.537 1.00 0.00 H new ATOM 695 N THR A 55 -2.281 8.767 14.205 1.00 0.00 N ATOM 696 CA THR A 55 -2.339 9.692 15.361 1.00 0.00 C ATOM 697 C THR A 55 -2.445 11.128 14.857 1.00 0.00 C ATOM 698 O THR A 55 -3.130 11.948 15.438 1.00 0.00 O ATOM 699 CB THR A 55 -1.090 9.532 16.230 1.00 0.00 C ATOM 700 OG1 THR A 55 -1.026 10.598 17.166 1.00 0.00 O ATOM 701 CG2 THR A 55 0.156 9.552 15.345 1.00 0.00 C ATOM 0 H THR A 55 -1.358 8.619 13.798 1.00 0.00 H new ATOM 0 HA THR A 55 -3.215 9.455 15.965 1.00 0.00 H new ATOM 0 HB THR A 55 -1.138 8.583 16.763 1.00 0.00 H new ATOM 0 HG1 THR A 55 -0.227 10.496 17.724 1.00 0.00 H new ATOM 0 HG21 THR A 55 1.045 9.438 15.965 1.00 0.00 H new ATOM 0 HG22 THR A 55 0.106 8.732 14.628 1.00 0.00 H new ATOM 0 HG23 THR A 55 0.207 10.500 14.809 1.00 0.00 H new ATOM 709 N HIS A 56 -1.783 11.447 13.785 1.00 0.00 N ATOM 710 CA HIS A 56 -1.865 12.827 13.265 1.00 0.00 C ATOM 711 C HIS A 56 -2.806 12.864 12.059 1.00 0.00 C ATOM 712 O HIS A 56 -2.846 13.824 11.314 1.00 0.00 O ATOM 713 CB HIS A 56 -0.449 13.321 12.940 1.00 0.00 C ATOM 714 CG HIS A 56 -0.165 13.407 11.459 1.00 0.00 C ATOM 715 ND1 HIS A 56 -0.506 14.517 10.701 1.00 0.00 N ATOM 716 CD2 HIS A 56 0.571 12.604 10.630 1.00 0.00 C ATOM 717 CE1 HIS A 56 0.052 14.359 9.481 1.00 0.00 C ATOM 718 NE2 HIS A 56 0.722 13.208 9.388 1.00 0.00 N ATOM 0 H HIS A 56 -1.191 10.811 13.250 1.00 0.00 H new ATOM 0 HA HIS A 56 -2.283 13.504 14.010 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -0.305 14.305 13.387 1.00 0.00 H new ATOM 0 HB3 HIS A 56 0.276 12.651 13.402 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -1.073 15.307 11.008 1.00 0.00 H new ATOM 0 HD2 HIS A 56 0.976 11.640 10.902 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -0.033 15.077 8.678 1.00 0.00 H new ATOM 726 N LEU A 57 -3.590 11.829 11.882 1.00 0.00 N ATOM 727 CA LEU A 57 -4.558 11.813 10.752 1.00 0.00 C ATOM 728 C LEU A 57 -5.870 11.149 11.201 1.00 0.00 C ATOM 729 O LEU A 57 -6.833 11.121 10.460 1.00 0.00 O ATOM 730 CB LEU A 57 -3.974 11.048 9.561 1.00 0.00 C ATOM 731 CG LEU A 57 -4.202 11.844 8.279 1.00 0.00 C ATOM 732 CD1 LEU A 57 -3.085 11.527 7.281 1.00 0.00 C ATOM 733 CD2 LEU A 57 -5.553 11.459 7.673 1.00 0.00 C ATOM 0 H LEU A 57 -3.598 10.997 12.473 1.00 0.00 H new ATOM 0 HA LEU A 57 -4.757 12.840 10.447 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.908 10.880 9.712 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -4.443 10.067 9.480 1.00 0.00 H new ATOM 0 HG LEU A 57 -4.198 12.910 8.505 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -3.245 12.094 6.364 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -2.122 11.800 7.713 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -3.091 10.461 7.054 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -5.716 12.027 6.757 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -5.559 10.393 7.445 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -6.348 11.682 8.385 1.00 0.00 H new