USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 430 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 5 ASN : amide:sc= -2! C(o=-2!,f=-1.6!) USER MOD Set 1.2: A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 ARG N :NH3+ -111:sc= 1.44 (180deg=-0.707) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= -7.64! C(o=-7.6!,f=-17!) USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0085 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.0446 USER MOD Single : A 18 GLN : amide:sc= -1.37! K(o=-1.4!,f=-1.9) USER MOD Single : A 21 SER OG : rot 180:sc= -0.924! USER MOD Single : A 23 TYR OH : rot 180:sc= -0.862! USER MOD Single : A 24 LYS NZ :NH3+ 144:sc= -0.249 (180deg=-1.26) USER MOD Single : A 25 ASN :FLIP amide:sc= -3.21! C(o=-7!,f=-3.2!) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.107 X(o=-0.11,f=-0.17) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 86:sc= 0.59 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 ASN : amide:sc= -10.2! C(o=-10!,f=-22!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.633 12.943 4.101 1.00 0.00 N ATOM 2 CA ARG A 1 2.260 12.912 2.658 1.00 0.00 C ATOM 3 C ARG A 1 0.993 12.068 2.484 1.00 0.00 C ATOM 4 O ARG A 1 0.631 11.303 3.355 1.00 0.00 O ATOM 5 CB ARG A 1 3.410 12.292 1.858 1.00 0.00 C ATOM 6 CG ARG A 1 3.077 12.300 0.364 1.00 0.00 C ATOM 7 CD ARG A 1 4.173 11.542 -0.400 1.00 0.00 C ATOM 8 NE ARG A 1 5.202 12.480 -0.965 1.00 0.00 N ATOM 9 CZ ARG A 1 5.092 13.777 -0.813 1.00 0.00 C ATOM 10 NH1 ARG A 1 5.448 14.334 0.312 1.00 0.00 N ATOM 11 NH2 ARG A 1 4.629 14.512 -1.788 1.00 0.00 N ATOM 0 H1 ARG A 1 2.482 13.901 4.478 1.00 0.00 H new ATOM 0 H2 ARG A 1 2.043 12.267 4.627 1.00 0.00 H new ATOM 0 H3 ARG A 1 3.634 12.683 4.206 1.00 0.00 H new ATOM 0 HA ARG A 1 2.072 13.924 2.298 1.00 0.00 H new ATOM 0 HB2 ARG A 1 4.329 12.850 2.036 1.00 0.00 H new ATOM 0 HB3 ARG A 1 3.587 11.270 2.193 1.00 0.00 H new ATOM 0 HG2 ARG A 1 2.107 11.833 0.193 1.00 0.00 H new ATOM 0 HG3 ARG A 1 3.006 13.325 0.000 1.00 0.00 H new ATOM 0 HD2 ARG A 1 4.657 10.830 0.268 1.00 0.00 H new ATOM 0 HD3 ARG A 1 3.722 10.966 -1.208 1.00 0.00 H new ATOM 0 HE ARG A 1 6.000 12.101 -1.475 1.00 0.00 H new ATOM 0 HH11 ARG A 1 5.812 13.760 1.073 1.00 0.00 H new ATOM 0 HH12 ARG A 1 5.363 15.343 0.431 1.00 0.00 H new ATOM 0 HH21 ARG A 1 4.353 14.077 -2.668 1.00 0.00 H new ATOM 0 HH22 ARG A 1 4.543 15.521 -1.669 1.00 0.00 H new ATOM 27 N ILE A 2 0.310 12.193 1.374 1.00 0.00 N ATOM 28 CA ILE A 2 -0.928 11.384 1.182 1.00 0.00 C ATOM 29 C ILE A 2 -0.671 10.268 0.196 1.00 0.00 C ATOM 30 O ILE A 2 -0.276 10.499 -0.929 1.00 0.00 O ATOM 31 CB ILE A 2 -2.047 12.254 0.624 1.00 0.00 C ATOM 32 CG1 ILE A 2 -2.072 13.559 1.399 1.00 0.00 C ATOM 33 CG2 ILE A 2 -3.384 11.520 0.775 1.00 0.00 C ATOM 34 CD1 ILE A 2 -1.748 14.724 0.462 1.00 0.00 C ATOM 0 H ILE A 2 0.554 12.813 0.602 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.217 10.976 2.150 1.00 0.00 H new ATOM 0 HB ILE A 2 -1.880 12.460 -0.433 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.053 13.706 1.851 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.348 13.523 2.213 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.187 12.140 0.376 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.346 10.579 0.226 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.571 11.318 1.830 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.767 15.658 1.023 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -0.757 14.580 0.031 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.488 14.765 -0.337 1.00 0.00 H new ATOM 46 N CYS A 3 -0.920 9.059 0.584 1.00 0.00 N ATOM 47 CA CYS A 3 -0.713 7.958 -0.376 1.00 0.00 C ATOM 48 C CYS A 3 -2.059 7.303 -0.669 1.00 0.00 C ATOM 49 O CYS A 3 -3.093 7.797 -0.267 1.00 0.00 O ATOM 50 CB CYS A 3 0.267 6.928 0.187 1.00 0.00 C ATOM 51 SG CYS A 3 1.891 7.694 0.398 1.00 0.00 S ATOM 0 H CYS A 3 -1.253 8.788 1.509 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.287 8.356 -1.297 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.096 6.550 1.143 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.341 6.074 -0.486 1.00 0.00 H new ATOM 56 N TYR A 4 -2.070 6.211 -1.376 1.00 0.00 N ATOM 57 CA TYR A 4 -3.372 5.569 -1.688 1.00 0.00 C ATOM 58 C TYR A 4 -3.640 4.407 -0.726 1.00 0.00 C ATOM 59 O TYR A 4 -2.737 3.691 -0.336 1.00 0.00 O ATOM 60 CB TYR A 4 -3.367 5.051 -3.124 1.00 0.00 C ATOM 61 CG TYR A 4 -4.024 6.068 -4.025 1.00 0.00 C ATOM 62 CD1 TYR A 4 -5.393 6.335 -3.902 1.00 0.00 C ATOM 63 CD2 TYR A 4 -3.264 6.744 -4.984 1.00 0.00 C ATOM 64 CE1 TYR A 4 -6.000 7.275 -4.742 1.00 0.00 C ATOM 65 CE2 TYR A 4 -3.871 7.685 -5.823 1.00 0.00 C ATOM 66 CZ TYR A 4 -5.238 7.950 -5.703 1.00 0.00 C ATOM 67 OH TYR A 4 -5.837 8.878 -6.529 1.00 0.00 O ATOM 0 H TYR A 4 -1.245 5.740 -1.747 1.00 0.00 H new ATOM 0 HA TYR A 4 -4.160 6.313 -1.573 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -2.344 4.865 -3.452 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -3.898 4.101 -3.182 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -5.980 5.816 -3.159 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -2.208 6.540 -5.077 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -7.056 7.480 -4.649 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -3.283 8.207 -6.564 1.00 0.00 H new ATOM 0 HH TYR A 4 -5.167 9.255 -7.137 1.00 0.00 H new ATOM 77 N ASN A 5 -4.882 4.220 -0.351 1.00 0.00 N ATOM 78 CA ASN A 5 -5.241 3.107 0.578 1.00 0.00 C ATOM 79 C ASN A 5 -6.098 2.077 -0.166 1.00 0.00 C ATOM 80 O ASN A 5 -6.563 1.110 0.405 1.00 0.00 O ATOM 81 CB ASN A 5 -6.027 3.675 1.768 1.00 0.00 C ATOM 82 CG ASN A 5 -6.784 2.559 2.491 1.00 0.00 C ATOM 83 OD1 ASN A 5 -7.975 2.658 2.708 1.00 0.00 O ATOM 84 ND2 ASN A 5 -6.138 1.493 2.878 1.00 0.00 N ATOM 0 H ASN A 5 -5.668 4.796 -0.652 1.00 0.00 H new ATOM 0 HA ASN A 5 -4.334 2.623 0.941 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -5.344 4.168 2.461 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -6.729 4.432 1.420 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -6.633 0.744 3.362 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -5.138 1.409 2.696 1.00 0.00 H new ATOM 91 N HIS A 6 -6.322 2.277 -1.435 1.00 0.00 N ATOM 92 CA HIS A 6 -7.160 1.310 -2.194 1.00 0.00 C ATOM 93 C HIS A 6 -6.651 -0.110 -1.952 1.00 0.00 C ATOM 94 O HIS A 6 -5.472 -0.390 -2.026 1.00 0.00 O ATOM 95 CB HIS A 6 -7.122 1.662 -3.685 1.00 0.00 C ATOM 96 CG HIS A 6 -7.264 0.430 -4.544 1.00 0.00 C ATOM 97 ND1 HIS A 6 -6.593 0.289 -5.746 1.00 0.00 N ATOM 98 CD2 HIS A 6 -7.999 -0.718 -4.386 1.00 0.00 C ATOM 99 CE1 HIS A 6 -6.932 -0.905 -6.262 1.00 0.00 C ATOM 100 NE2 HIS A 6 -7.786 -1.560 -5.474 1.00 0.00 N ATOM 0 H HIS A 6 -5.963 3.064 -1.976 1.00 0.00 H new ATOM 0 HA HIS A 6 -8.194 1.366 -1.852 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -7.924 2.363 -3.916 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -6.183 2.164 -3.918 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -8.643 -0.935 -3.547 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -6.558 -1.287 -7.200 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -8.195 -2.480 -5.634 1.00 0.00 H new ATOM 108 N LEU A 7 -7.548 -0.996 -1.653 1.00 0.00 N ATOM 109 CA LEU A 7 -7.154 -2.411 -1.390 1.00 0.00 C ATOM 110 C LEU A 7 -7.557 -3.307 -2.565 1.00 0.00 C ATOM 111 O LEU A 7 -8.684 -3.270 -3.015 1.00 0.00 O ATOM 112 CB LEU A 7 -7.843 -2.902 -0.117 1.00 0.00 C ATOM 113 CG LEU A 7 -7.277 -2.153 1.090 1.00 0.00 C ATOM 114 CD1 LEU A 7 -8.218 -1.008 1.466 1.00 0.00 C ATOM 115 CD2 LEU A 7 -7.147 -3.116 2.271 1.00 0.00 C ATOM 0 H LEU A 7 -8.547 -0.806 -1.577 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.072 -2.458 -1.268 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -8.919 -2.740 -0.187 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.689 -3.974 0.002 1.00 0.00 H new ATOM 0 HG LEU A 7 -6.296 -1.749 0.841 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -7.815 -0.474 2.326 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -8.311 -0.322 0.624 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.199 -1.411 1.716 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.744 -2.583 3.132 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.128 -3.520 2.521 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.476 -3.932 2.003 1.00 0.00 H new ATOM 127 N GLY A 8 -6.633 -4.119 -3.034 1.00 0.00 N ATOM 128 CA GLY A 8 -6.898 -5.068 -4.172 1.00 0.00 C ATOM 129 C GLY A 8 -8.222 -4.763 -4.883 1.00 0.00 C ATOM 130 O GLY A 8 -8.295 -3.906 -5.739 1.00 0.00 O ATOM 0 H GLY A 8 -5.683 -4.165 -2.666 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.080 -5.009 -4.890 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.918 -6.090 -3.794 1.00 0.00 H new ATOM 134 N THR A 9 -9.270 -5.466 -4.538 1.00 0.00 N ATOM 135 CA THR A 9 -10.586 -5.221 -5.198 1.00 0.00 C ATOM 136 C THR A 9 -11.474 -4.386 -4.272 1.00 0.00 C ATOM 137 O THR A 9 -12.461 -3.816 -4.690 1.00 0.00 O ATOM 138 CB THR A 9 -11.274 -6.557 -5.491 1.00 0.00 C ATOM 139 OG1 THR A 9 -12.673 -6.346 -5.626 1.00 0.00 O ATOM 140 CG2 THR A 9 -11.011 -7.536 -4.346 1.00 0.00 C ATOM 0 H THR A 9 -9.271 -6.198 -3.828 1.00 0.00 H new ATOM 0 HA THR A 9 -10.425 -4.684 -6.133 1.00 0.00 H new ATOM 0 HB THR A 9 -10.877 -6.974 -6.416 1.00 0.00 H new ATOM 0 HG1 THR A 9 -13.116 -7.200 -5.815 1.00 0.00 H new ATOM 0 HG21 THR A 9 -11.503 -8.485 -4.559 1.00 0.00 H new ATOM 0 HG22 THR A 9 -9.938 -7.698 -4.245 1.00 0.00 H new ATOM 0 HG23 THR A 9 -11.405 -7.124 -3.417 1.00 0.00 H new ATOM 148 N LYS A 10 -11.122 -4.307 -3.018 1.00 0.00 N ATOM 149 CA LYS A 10 -11.929 -3.504 -2.054 1.00 0.00 C ATOM 150 C LYS A 10 -12.171 -2.111 -2.650 1.00 0.00 C ATOM 151 O LYS A 10 -11.730 -1.834 -3.748 1.00 0.00 O ATOM 152 CB LYS A 10 -11.141 -3.389 -0.746 1.00 0.00 C ATOM 153 CG LYS A 10 -11.928 -4.052 0.389 1.00 0.00 C ATOM 154 CD LYS A 10 -11.171 -3.872 1.707 1.00 0.00 C ATOM 155 CE LYS A 10 -12.146 -3.438 2.802 1.00 0.00 C ATOM 156 NZ LYS A 10 -11.735 -4.042 4.101 1.00 0.00 N ATOM 0 H LYS A 10 -10.305 -4.767 -2.617 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.890 -3.980 -1.861 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -10.167 -3.866 -0.854 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.958 -2.340 -0.511 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -12.921 -3.609 0.464 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -12.067 -5.112 0.179 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.684 -4.805 1.989 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -10.386 -3.126 1.588 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -12.159 -2.351 2.882 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -13.159 -3.751 2.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -12.398 -3.747 4.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -11.744 -5.079 4.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.776 -3.722 4.345 1.00 0.00 H new ATOM 170 N PRO A 11 -12.854 -1.262 -1.918 1.00 0.00 N ATOM 171 CA PRO A 11 -13.140 0.103 -2.385 1.00 0.00 C ATOM 172 C PRO A 11 -11.851 0.928 -2.329 1.00 0.00 C ATOM 173 O PRO A 11 -11.175 0.942 -1.320 1.00 0.00 O ATOM 174 CB PRO A 11 -14.200 0.612 -1.404 1.00 0.00 C ATOM 175 CG PRO A 11 -14.073 -0.258 -0.135 1.00 0.00 C ATOM 176 CD PRO A 11 -13.384 -1.567 -0.571 1.00 0.00 C ATOM 0 HA PRO A 11 -13.496 0.162 -3.414 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -14.040 1.665 -1.171 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -15.198 0.529 -1.833 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -13.487 0.253 0.629 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -15.053 -0.460 0.297 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -12.587 -1.847 0.118 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -14.088 -2.399 -0.598 1.00 0.00 H new ATOM 184 N PRO A 12 -11.526 1.560 -3.428 1.00 0.00 N ATOM 185 CA PRO A 12 -10.294 2.353 -3.538 1.00 0.00 C ATOM 186 C PRO A 12 -10.417 3.690 -2.808 1.00 0.00 C ATOM 187 O PRO A 12 -11.260 4.510 -3.115 1.00 0.00 O ATOM 188 CB PRO A 12 -10.128 2.556 -5.047 1.00 0.00 C ATOM 189 CG PRO A 12 -11.531 2.368 -5.668 1.00 0.00 C ATOM 190 CD PRO A 12 -12.352 1.552 -4.653 1.00 0.00 C ATOM 0 HA PRO A 12 -9.437 1.859 -3.081 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.737 3.550 -5.265 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.421 1.837 -5.460 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -12.002 3.332 -5.862 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.466 1.847 -6.623 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -13.329 2.002 -4.477 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -12.528 0.537 -5.008 1.00 0.00 H new ATOM 198 N THR A 13 -9.560 3.912 -1.853 1.00 0.00 N ATOM 199 CA THR A 13 -9.585 5.195 -1.096 1.00 0.00 C ATOM 200 C THR A 13 -8.147 5.609 -0.805 1.00 0.00 C ATOM 201 O THR A 13 -7.295 4.778 -0.564 1.00 0.00 O ATOM 202 CB THR A 13 -10.352 5.029 0.223 1.00 0.00 C ATOM 203 OG1 THR A 13 -9.658 5.709 1.261 1.00 0.00 O ATOM 204 CG2 THR A 13 -10.477 3.545 0.583 1.00 0.00 C ATOM 0 H THR A 13 -8.837 3.255 -1.561 1.00 0.00 H new ATOM 0 HA THR A 13 -10.089 5.958 -1.689 1.00 0.00 H new ATOM 0 HB THR A 13 -11.351 5.450 0.107 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.147 5.605 2.104 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.023 3.443 1.521 1.00 0.00 H new ATOM 0 HG22 THR A 13 -11.014 3.023 -0.209 1.00 0.00 H new ATOM 0 HG23 THR A 13 -9.483 3.112 0.693 1.00 0.00 H new ATOM 212 N THR A 14 -7.860 6.877 -0.834 1.00 0.00 N ATOM 213 CA THR A 14 -6.467 7.312 -0.564 1.00 0.00 C ATOM 214 C THR A 14 -6.135 7.115 0.911 1.00 0.00 C ATOM 215 O THR A 14 -6.922 6.598 1.678 1.00 0.00 O ATOM 216 CB THR A 14 -6.289 8.786 -0.928 1.00 0.00 C ATOM 217 OG1 THR A 14 -7.307 9.556 -0.302 1.00 0.00 O ATOM 218 CG2 THR A 14 -6.380 8.949 -2.441 1.00 0.00 C ATOM 0 H THR A 14 -8.524 7.626 -1.031 1.00 0.00 H new ATOM 0 HA THR A 14 -5.794 6.709 -1.173 1.00 0.00 H new ATOM 0 HB THR A 14 -5.314 9.131 -0.585 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.192 10.501 -0.534 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.253 10.000 -2.702 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.597 8.360 -2.918 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.355 8.604 -2.786 1.00 0.00 H new ATOM 226 N GLU A 15 -4.967 7.530 1.311 1.00 0.00 N ATOM 227 CA GLU A 15 -4.562 7.380 2.735 1.00 0.00 C ATOM 228 C GLU A 15 -3.569 8.482 3.089 1.00 0.00 C ATOM 229 O GLU A 15 -2.518 8.598 2.492 1.00 0.00 O ATOM 230 CB GLU A 15 -3.895 6.022 2.944 1.00 0.00 C ATOM 231 CG GLU A 15 -4.458 5.368 4.207 1.00 0.00 C ATOM 232 CD GLU A 15 -4.413 6.368 5.364 1.00 0.00 C ATOM 233 OE1 GLU A 15 -3.461 7.128 5.427 1.00 0.00 O ATOM 234 OE2 GLU A 15 -5.333 6.358 6.165 1.00 0.00 O ATOM 0 H GLU A 15 -4.271 7.970 0.709 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.444 7.451 3.371 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.071 5.381 2.080 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.816 6.145 3.035 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.484 5.042 4.034 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.879 4.479 4.458 1.00 0.00 H new ATOM 241 N THR A 16 -3.889 9.293 4.054 1.00 0.00 N ATOM 242 CA THR A 16 -2.954 10.383 4.435 1.00 0.00 C ATOM 243 C THR A 16 -2.075 9.918 5.593 1.00 0.00 C ATOM 244 O THR A 16 -2.558 9.504 6.628 1.00 0.00 O ATOM 245 CB THR A 16 -3.746 11.617 4.869 1.00 0.00 C ATOM 246 OG1 THR A 16 -5.137 11.321 4.843 1.00 0.00 O ATOM 247 CG2 THR A 16 -3.444 12.779 3.923 1.00 0.00 C ATOM 0 H THR A 16 -4.754 9.249 4.594 1.00 0.00 H new ATOM 0 HA THR A 16 -2.331 10.635 3.577 1.00 0.00 H new ATOM 0 HB THR A 16 -3.457 11.897 5.882 1.00 0.00 H new ATOM 0 HG1 THR A 16 -5.645 12.111 5.123 1.00 0.00 H new ATOM 0 HG21 THR A 16 -4.009 13.658 4.234 1.00 0.00 H new ATOM 0 HG22 THR A 16 -2.378 13.004 3.952 1.00 0.00 H new ATOM 0 HG23 THR A 16 -3.729 12.505 2.907 1.00 0.00 H new ATOM 255 N CYS A 17 -0.788 9.990 5.424 1.00 0.00 N ATOM 256 CA CYS A 17 0.134 9.563 6.511 1.00 0.00 C ATOM 257 C CYS A 17 1.313 10.530 6.572 1.00 0.00 C ATOM 258 O CYS A 17 1.326 11.549 5.909 1.00 0.00 O ATOM 259 CB CYS A 17 0.645 8.151 6.228 1.00 0.00 C ATOM 260 SG CYS A 17 -0.734 7.103 5.699 1.00 0.00 S ATOM 0 H CYS A 17 -0.331 10.327 4.577 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.396 9.567 7.463 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.412 8.179 5.454 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.109 7.735 7.122 1.00 0.00 H new ATOM 265 N GLN A 18 2.303 10.226 7.360 1.00 0.00 N ATOM 266 CA GLN A 18 3.474 11.138 7.459 1.00 0.00 C ATOM 267 C GLN A 18 4.570 10.700 6.510 1.00 0.00 C ATOM 268 O GLN A 18 5.340 11.501 6.017 1.00 0.00 O ATOM 269 CB GLN A 18 4.056 11.084 8.854 1.00 0.00 C ATOM 270 CG GLN A 18 5.219 12.071 8.924 1.00 0.00 C ATOM 271 CD GLN A 18 4.747 13.443 8.427 1.00 0.00 C ATOM 272 OE1 GLN A 18 4.399 14.302 9.213 1.00 0.00 O ATOM 273 NE2 GLN A 18 4.719 13.683 7.140 1.00 0.00 N ATOM 0 H GLN A 18 2.353 9.388 7.939 1.00 0.00 H new ATOM 0 HA GLN A 18 3.130 12.143 7.214 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.296 11.339 9.593 1.00 0.00 H new ATOM 0 HB3 GLN A 18 4.399 10.075 9.084 1.00 0.00 H new ATOM 0 HG2 GLN A 18 5.585 12.148 9.948 1.00 0.00 H new ATOM 0 HG3 GLN A 18 6.050 11.716 8.314 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.011 12.962 6.480 1.00 0.00 H new ATOM 0 HE22 GLN A 18 4.405 14.591 6.797 1.00 0.00 H new ATOM 282 N GLU A 19 4.676 9.434 6.285 1.00 0.00 N ATOM 283 CA GLU A 19 5.769 8.950 5.402 1.00 0.00 C ATOM 284 C GLU A 19 5.550 9.487 3.992 1.00 0.00 C ATOM 285 O GLU A 19 4.445 9.519 3.487 1.00 0.00 O ATOM 286 CB GLU A 19 5.796 7.420 5.359 1.00 0.00 C ATOM 287 CG GLU A 19 5.258 6.847 6.673 1.00 0.00 C ATOM 288 CD GLU A 19 6.060 5.600 7.055 1.00 0.00 C ATOM 289 OE1 GLU A 19 7.054 5.335 6.400 1.00 0.00 O ATOM 290 OE2 GLU A 19 5.664 4.933 7.996 1.00 0.00 O ATOM 0 H GLU A 19 4.063 8.713 6.667 1.00 0.00 H new ATOM 0 HA GLU A 19 6.720 9.305 5.798 1.00 0.00 H new ATOM 0 HB2 GLU A 19 5.195 7.061 4.524 1.00 0.00 H new ATOM 0 HB3 GLU A 19 6.815 7.071 5.191 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.329 7.594 7.464 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.203 6.595 6.567 1.00 0.00 H new ATOM 297 N ASP A 20 6.603 9.920 3.361 1.00 0.00 N ATOM 298 CA ASP A 20 6.471 10.474 1.985 1.00 0.00 C ATOM 299 C ASP A 20 6.430 9.325 0.986 1.00 0.00 C ATOM 300 O ASP A 20 6.180 9.520 -0.187 1.00 0.00 O ATOM 301 CB ASP A 20 7.657 11.390 1.646 1.00 0.00 C ATOM 302 CG ASP A 20 8.385 11.819 2.925 1.00 0.00 C ATOM 303 OD1 ASP A 20 8.835 10.947 3.649 1.00 0.00 O ATOM 304 OD2 ASP A 20 8.481 13.014 3.155 1.00 0.00 O ATOM 0 H ASP A 20 7.551 9.915 3.738 1.00 0.00 H new ATOM 0 HA ASP A 20 5.552 11.058 1.933 1.00 0.00 H new ATOM 0 HB2 ASP A 20 8.349 10.869 0.984 1.00 0.00 H new ATOM 0 HB3 ASP A 20 7.303 12.270 1.109 1.00 0.00 H new ATOM 309 N SER A 21 6.665 8.123 1.429 1.00 0.00 N ATOM 310 CA SER A 21 6.621 6.989 0.476 1.00 0.00 C ATOM 311 C SER A 21 5.213 6.414 0.452 1.00 0.00 C ATOM 312 O SER A 21 4.349 6.838 1.189 1.00 0.00 O ATOM 313 CB SER A 21 7.620 5.901 0.882 1.00 0.00 C ATOM 314 OG SER A 21 7.077 4.625 0.568 1.00 0.00 O ATOM 0 H SER A 21 6.882 7.881 2.396 1.00 0.00 H new ATOM 0 HA SER A 21 6.892 7.348 -0.517 1.00 0.00 H new ATOM 0 HB2 SER A 21 8.565 6.046 0.359 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.833 5.966 1.949 1.00 0.00 H new ATOM 0 HG SER A 21 7.714 3.926 0.825 1.00 0.00 H new ATOM 320 N CYS A 22 4.984 5.430 -0.366 1.00 0.00 N ATOM 321 CA CYS A 22 3.643 4.794 -0.427 1.00 0.00 C ATOM 322 C CYS A 22 3.879 3.339 -0.805 1.00 0.00 C ATOM 323 O CYS A 22 4.531 3.055 -1.789 1.00 0.00 O ATOM 324 CB CYS A 22 2.772 5.474 -1.488 1.00 0.00 C ATOM 325 SG CYS A 22 2.882 7.275 -1.315 1.00 0.00 S ATOM 0 H CYS A 22 5.676 5.035 -1.002 1.00 0.00 H new ATOM 0 HA CYS A 22 3.124 4.883 0.527 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.098 5.175 -2.484 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.736 5.152 -1.381 1.00 0.00 H new ATOM 330 N TYR A 23 3.404 2.407 -0.034 1.00 0.00 N ATOM 331 CA TYR A 23 3.684 0.997 -0.397 1.00 0.00 C ATOM 332 C TYR A 23 2.497 0.345 -1.058 1.00 0.00 C ATOM 333 O TYR A 23 1.353 0.599 -0.737 1.00 0.00 O ATOM 334 CB TYR A 23 4.055 0.163 0.833 1.00 0.00 C ATOM 335 CG TYR A 23 2.885 0.069 1.793 1.00 0.00 C ATOM 336 CD1 TYR A 23 1.748 -0.674 1.448 1.00 0.00 C ATOM 337 CD2 TYR A 23 2.944 0.710 3.037 1.00 0.00 C ATOM 338 CE1 TYR A 23 0.675 -0.774 2.339 1.00 0.00 C ATOM 339 CE2 TYR A 23 1.869 0.610 3.928 1.00 0.00 C ATOM 340 CZ TYR A 23 0.735 -0.132 3.580 1.00 0.00 C ATOM 341 OH TYR A 23 -0.323 -0.230 4.461 1.00 0.00 O ATOM 0 H TYR A 23 2.849 2.553 0.809 1.00 0.00 H new ATOM 0 HA TYR A 23 4.523 1.027 -1.093 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.357 -0.837 0.522 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.910 0.612 1.338 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.700 -1.171 0.490 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.819 1.282 3.309 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -0.200 -1.347 2.069 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.915 1.107 4.886 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.118 0.274 5.276 1.00 0.00 H new ATOM 351 N LYS A 24 2.795 -0.533 -1.957 1.00 0.00 N ATOM 352 CA LYS A 24 1.732 -1.300 -2.650 1.00 0.00 C ATOM 353 C LYS A 24 2.163 -2.761 -2.703 1.00 0.00 C ATOM 354 O LYS A 24 2.991 -3.147 -3.504 1.00 0.00 O ATOM 355 CB LYS A 24 1.523 -0.770 -4.051 1.00 0.00 C ATOM 356 CG LYS A 24 0.085 -0.318 -4.147 1.00 0.00 C ATOM 357 CD LYS A 24 -0.356 -0.336 -5.605 1.00 0.00 C ATOM 358 CE LYS A 24 0.648 0.442 -6.459 1.00 0.00 C ATOM 359 NZ LYS A 24 1.543 -0.512 -7.173 1.00 0.00 N ATOM 0 H LYS A 24 3.746 -0.759 -2.249 1.00 0.00 H new ATOM 0 HA LYS A 24 0.790 -1.201 -2.110 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.201 0.059 -4.254 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.734 -1.543 -4.790 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.554 -0.973 -3.555 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.020 0.686 -3.736 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.430 -1.364 -5.960 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.348 0.106 -5.700 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.120 1.069 -7.178 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.238 1.107 -5.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.766 -0.138 -8.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.423 -0.634 -6.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.065 -1.431 -7.269 1.00 0.00 H new ATOM 373 N ASN A 25 1.649 -3.564 -1.817 1.00 0.00 N ATOM 374 CA ASN A 25 2.077 -4.992 -1.776 1.00 0.00 C ATOM 375 C ASN A 25 0.961 -5.895 -2.291 1.00 0.00 C ATOM 376 O ASN A 25 -0.206 -5.601 -2.152 1.00 0.00 O ATOM 377 CB ASN A 25 2.448 -5.393 -0.335 1.00 0.00 C ATOM 378 CG ASN A 25 2.579 -4.155 0.563 1.00 0.00 C ATOM 379 OD1 ASN A 25 3.117 -3.061 0.097 1.00 0.00 O flip ATOM 380 ND2 ASN A 25 2.182 -4.186 1.711 1.00 0.00 N flip ATOM 0 H ASN A 25 0.953 -3.297 -1.121 1.00 0.00 H new ATOM 0 HA ASN A 25 2.951 -5.110 -2.416 1.00 0.00 H new ATOM 0 HB2 ASN A 25 1.686 -6.060 0.068 1.00 0.00 H new ATOM 0 HB3 ASN A 25 3.387 -5.946 -0.338 1.00 0.00 H new ATOM 0 HD21 ASN A 25 1.760 -5.037 2.082 1.00 0.00 H new ATOM 0 HD22 ASN A 25 2.270 -3.361 2.304 1.00 0.00 H new ATOM 387 N ILE A 26 1.324 -6.993 -2.902 1.00 0.00 N ATOM 388 CA ILE A 26 0.303 -7.925 -3.454 1.00 0.00 C ATOM 389 C ILE A 26 -0.094 -8.971 -2.408 1.00 0.00 C ATOM 390 O ILE A 26 -1.146 -9.575 -2.494 1.00 0.00 O ATOM 391 CB ILE A 26 0.890 -8.633 -4.674 1.00 0.00 C ATOM 392 CG1 ILE A 26 1.930 -9.661 -4.218 1.00 0.00 C ATOM 393 CG2 ILE A 26 1.556 -7.606 -5.590 1.00 0.00 C ATOM 394 CD1 ILE A 26 1.310 -11.061 -4.254 1.00 0.00 C ATOM 0 H ILE A 26 2.292 -7.284 -3.042 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.584 -7.356 -3.733 1.00 0.00 H new ATOM 0 HB ILE A 26 0.092 -9.140 -5.217 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.805 -9.622 -4.867 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.270 -9.428 -3.209 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.975 -8.112 -6.460 1.00 0.00 H new ATOM 0 HG22 ILE A 26 0.816 -6.875 -5.916 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.353 -7.098 -5.048 1.00 0.00 H new ATOM 0 HD11 ILE A 26 2.048 -11.794 -3.930 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.448 -11.095 -3.587 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.991 -11.292 -5.271 1.00 0.00 H new ATOM 406 N TRP A 27 0.734 -9.201 -1.428 1.00 0.00 N ATOM 407 CA TRP A 27 0.385 -10.222 -0.394 1.00 0.00 C ATOM 408 C TRP A 27 -0.102 -9.531 0.877 1.00 0.00 C ATOM 409 O TRP A 27 0.333 -8.450 1.219 1.00 0.00 O ATOM 410 CB TRP A 27 1.599 -11.091 -0.040 1.00 0.00 C ATOM 411 CG TRP A 27 2.839 -10.575 -0.704 1.00 0.00 C ATOM 412 CD1 TRP A 27 3.504 -9.456 -0.339 1.00 0.00 C ATOM 413 CD2 TRP A 27 3.575 -11.140 -1.829 1.00 0.00 C ATOM 414 NE1 TRP A 27 4.593 -9.292 -1.174 1.00 0.00 N ATOM 415 CE2 TRP A 27 4.682 -10.305 -2.105 1.00 0.00 C ATOM 416 CE3 TRP A 27 3.389 -12.282 -2.630 1.00 0.00 C ATOM 417 CZ2 TRP A 27 5.575 -10.592 -3.138 1.00 0.00 C ATOM 418 CZ3 TRP A 27 4.288 -12.575 -3.670 1.00 0.00 C ATOM 419 CH2 TRP A 27 5.379 -11.730 -3.923 1.00 0.00 C ATOM 0 H TRP A 27 1.630 -8.732 -1.296 1.00 0.00 H new ATOM 0 HA TRP A 27 -0.400 -10.855 -0.807 1.00 0.00 H new ATOM 0 HB2 TRP A 27 1.739 -11.104 1.041 1.00 0.00 H new ATOM 0 HB3 TRP A 27 1.417 -12.120 -0.350 1.00 0.00 H new ATOM 0 HD1 TRP A 27 3.229 -8.798 0.472 1.00 0.00 H new ATOM 0 HE1 TRP A 27 5.251 -8.515 -1.109 1.00 0.00 H new ATOM 0 HE3 TRP A 27 2.551 -12.937 -2.445 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 6.413 -9.938 -3.329 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 4.138 -13.455 -4.278 1.00 0.00 H new ATOM 0 HH2 TRP A 27 6.066 -11.959 -4.724 1.00 0.00 H new ATOM 430 N THR A 28 -0.999 -10.159 1.582 1.00 0.00 N ATOM 431 CA THR A 28 -1.516 -9.561 2.839 1.00 0.00 C ATOM 432 C THR A 28 -2.115 -10.676 3.707 1.00 0.00 C ATOM 433 O THR A 28 -1.875 -11.845 3.476 1.00 0.00 O ATOM 434 CB THR A 28 -2.564 -8.491 2.491 1.00 0.00 C ATOM 435 OG1 THR A 28 -2.488 -7.435 3.437 1.00 0.00 O ATOM 436 CG2 THR A 28 -3.977 -9.083 2.500 1.00 0.00 C ATOM 0 H THR A 28 -1.398 -11.066 1.339 1.00 0.00 H new ATOM 0 HA THR A 28 -0.715 -9.081 3.401 1.00 0.00 H new ATOM 0 HB THR A 28 -2.355 -8.114 1.490 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.154 -6.750 3.217 1.00 0.00 H new ATOM 0 HG21 THR A 28 -4.699 -8.305 2.251 1.00 0.00 H new ATOM 0 HG22 THR A 28 -4.040 -9.886 1.765 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.199 -9.480 3.491 1.00 0.00 H new ATOM 444 N PHE A 29 -2.887 -10.335 4.700 1.00 0.00 N ATOM 445 CA PHE A 29 -3.481 -11.394 5.562 1.00 0.00 C ATOM 446 C PHE A 29 -4.757 -11.940 4.913 1.00 0.00 C ATOM 447 O PHE A 29 -4.958 -13.134 4.833 1.00 0.00 O ATOM 448 CB PHE A 29 -3.813 -10.814 6.938 1.00 0.00 C ATOM 449 CG PHE A 29 -3.538 -11.857 7.996 1.00 0.00 C ATOM 450 CD1 PHE A 29 -2.219 -12.227 8.288 1.00 0.00 C ATOM 451 CD2 PHE A 29 -4.601 -12.457 8.683 1.00 0.00 C ATOM 452 CE1 PHE A 29 -1.964 -13.197 9.264 1.00 0.00 C ATOM 453 CE2 PHE A 29 -4.345 -13.427 9.660 1.00 0.00 C ATOM 454 CZ PHE A 29 -3.026 -13.797 9.951 1.00 0.00 C ATOM 0 H PHE A 29 -3.131 -9.377 4.951 1.00 0.00 H new ATOM 0 HA PHE A 29 -2.762 -12.205 5.676 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.214 -9.923 7.124 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.859 -10.508 6.975 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.399 -11.764 7.760 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -5.618 -12.171 8.459 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.947 -13.483 9.487 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -5.165 -13.890 10.189 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.828 -14.545 10.705 1.00 0.00 H new ATOM 464 N ASP A 30 -5.624 -11.079 4.454 1.00 0.00 N ATOM 465 CA ASP A 30 -6.885 -11.564 3.821 1.00 0.00 C ATOM 466 C ASP A 30 -7.022 -10.990 2.406 1.00 0.00 C ATOM 467 O ASP A 30 -7.415 -11.678 1.484 1.00 0.00 O ATOM 468 CB ASP A 30 -8.078 -11.116 4.667 1.00 0.00 C ATOM 469 CG ASP A 30 -9.081 -12.266 4.786 1.00 0.00 C ATOM 470 OD1 ASP A 30 -9.133 -13.077 3.875 1.00 0.00 O ATOM 471 OD2 ASP A 30 -9.778 -12.316 5.785 1.00 0.00 O ATOM 0 H ASP A 30 -5.515 -10.065 4.489 1.00 0.00 H new ATOM 0 HA ASP A 30 -6.859 -12.652 3.761 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -7.741 -10.810 5.657 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -8.555 -10.249 4.211 1.00 0.00 H new ATOM 476 N ASN A 31 -6.712 -9.735 2.226 1.00 0.00 N ATOM 477 CA ASN A 31 -6.837 -9.121 0.870 1.00 0.00 C ATOM 478 C ASN A 31 -5.639 -9.521 0.005 1.00 0.00 C ATOM 479 O ASN A 31 -5.006 -10.533 0.231 1.00 0.00 O ATOM 480 CB ASN A 31 -6.881 -7.599 1.008 1.00 0.00 C ATOM 481 CG ASN A 31 -7.720 -7.222 2.231 1.00 0.00 C ATOM 482 OD1 ASN A 31 -8.826 -7.700 2.395 1.00 0.00 O ATOM 483 ND2 ASN A 31 -7.239 -6.380 3.103 1.00 0.00 N ATOM 0 H ASN A 31 -6.378 -9.108 2.957 1.00 0.00 H new ATOM 0 HA ASN A 31 -7.753 -9.474 0.396 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -5.871 -7.203 1.111 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -7.308 -7.154 0.109 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.790 -6.123 3.922 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.311 -5.979 2.966 1.00 0.00 H new ATOM 490 N ILE A 32 -5.323 -8.730 -0.987 1.00 0.00 N ATOM 491 CA ILE A 32 -4.165 -9.064 -1.865 1.00 0.00 C ATOM 492 C ILE A 32 -3.322 -7.810 -2.107 1.00 0.00 C ATOM 493 O ILE A 32 -2.209 -7.698 -1.631 1.00 0.00 O ATOM 494 CB ILE A 32 -4.674 -9.597 -3.205 1.00 0.00 C ATOM 495 CG1 ILE A 32 -5.970 -10.381 -2.984 1.00 0.00 C ATOM 496 CG2 ILE A 32 -3.618 -10.517 -3.819 1.00 0.00 C ATOM 497 CD1 ILE A 32 -5.664 -11.673 -2.227 1.00 0.00 C ATOM 0 H ILE A 32 -5.816 -7.870 -1.226 1.00 0.00 H new ATOM 0 HA ILE A 32 -3.554 -9.824 -1.378 1.00 0.00 H new ATOM 0 HB ILE A 32 -4.867 -8.763 -3.880 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -6.681 -9.777 -2.420 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -6.436 -10.611 -3.942 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -3.979 -10.898 -4.774 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -2.696 -9.958 -3.976 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -3.426 -11.352 -3.145 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -6.588 -12.230 -2.070 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -4.969 -12.279 -2.808 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -5.217 -11.432 -1.262 1.00 0.00 H new ATOM 509 N ILE A 33 -3.841 -6.862 -2.841 1.00 0.00 N ATOM 510 CA ILE A 33 -3.058 -5.619 -3.105 1.00 0.00 C ATOM 511 C ILE A 33 -3.407 -4.573 -2.060 1.00 0.00 C ATOM 512 O ILE A 33 -4.552 -4.401 -1.700 1.00 0.00 O ATOM 513 CB ILE A 33 -3.394 -5.045 -4.480 1.00 0.00 C ATOM 514 CG1 ILE A 33 -3.848 -6.165 -5.408 1.00 0.00 C ATOM 515 CG2 ILE A 33 -2.156 -4.362 -5.062 1.00 0.00 C ATOM 516 CD1 ILE A 33 -2.722 -7.184 -5.571 1.00 0.00 C ATOM 0 H ILE A 33 -4.767 -6.893 -3.267 1.00 0.00 H new ATOM 0 HA ILE A 33 -1.998 -5.871 -3.066 1.00 0.00 H new ATOM 0 HB ILE A 33 -4.198 -4.315 -4.382 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.735 -6.650 -5.002 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.125 -5.756 -6.380 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.394 -3.952 -6.043 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.839 -3.557 -4.399 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -1.351 -5.090 -5.159 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.049 -7.984 -6.235 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.847 -6.694 -5.997 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.466 -7.602 -4.598 1.00 0.00 H new ATOM 528 N ARG A 34 -2.438 -3.860 -1.575 1.00 0.00 N ATOM 529 CA ARG A 34 -2.755 -2.817 -0.568 1.00 0.00 C ATOM 530 C ARG A 34 -1.819 -1.621 -0.693 1.00 0.00 C ATOM 531 O ARG A 34 -0.646 -1.689 -0.382 1.00 0.00 O ATOM 532 CB ARG A 34 -2.655 -3.383 0.836 1.00 0.00 C ATOM 533 CG ARG A 34 -3.405 -2.450 1.782 1.00 0.00 C ATOM 534 CD ARG A 34 -3.890 -3.233 3.002 1.00 0.00 C ATOM 535 NE ARG A 34 -3.936 -2.328 4.185 1.00 0.00 N ATOM 536 CZ ARG A 34 -2.871 -1.664 4.538 1.00 0.00 C ATOM 537 NH1 ARG A 34 -1.697 -2.230 4.471 1.00 0.00 N ATOM 538 NH2 ARG A 34 -2.980 -0.432 4.954 1.00 0.00 N ATOM 0 H ARG A 34 -1.454 -3.950 -1.826 1.00 0.00 H new ATOM 0 HA ARG A 34 -3.776 -2.485 -0.756 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.082 -4.385 0.873 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -1.611 -3.470 1.137 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.753 -1.635 2.097 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -4.253 -1.999 1.267 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -4.879 -3.650 2.811 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -3.223 -4.072 3.198 1.00 0.00 H new ATOM 0 HE ARG A 34 -4.800 -2.228 4.718 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.613 -3.192 4.142 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.864 -1.710 4.747 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.898 0.011 5.003 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.147 0.088 5.230 1.00 0.00 H new ATOM 552 N ARG A 35 -2.354 -0.522 -1.115 1.00 0.00 N ATOM 553 CA ARG A 35 -1.548 0.721 -1.242 1.00 0.00 C ATOM 554 C ARG A 35 -1.531 1.437 0.111 1.00 0.00 C ATOM 555 O ARG A 35 -2.556 1.628 0.730 1.00 0.00 O ATOM 556 CB ARG A 35 -2.192 1.637 -2.281 1.00 0.00 C ATOM 557 CG ARG A 35 -2.404 0.874 -3.588 1.00 0.00 C ATOM 558 CD ARG A 35 -3.850 1.051 -4.053 1.00 0.00 C ATOM 559 NE ARG A 35 -4.218 -0.066 -4.970 1.00 0.00 N ATOM 560 CZ ARG A 35 -3.672 -0.148 -6.153 1.00 0.00 C ATOM 561 NH1 ARG A 35 -3.287 0.935 -6.772 1.00 0.00 N ATOM 562 NH2 ARG A 35 -3.512 -1.314 -6.719 1.00 0.00 N ATOM 0 H ARG A 35 -3.333 -0.425 -1.384 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.532 0.474 -1.550 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.146 2.009 -1.908 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -1.557 2.506 -2.456 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.718 1.241 -4.351 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.184 -0.184 -3.444 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.520 1.066 -3.194 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.965 2.007 -4.563 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.897 -0.767 -4.673 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.413 1.846 -6.331 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -2.860 0.870 -7.696 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.814 -2.161 -6.237 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -3.085 -1.378 -7.643 1.00 0.00 H new ATOM 576 N GLY A 36 -0.383 1.835 0.580 1.00 0.00 N ATOM 577 CA GLY A 36 -0.324 2.541 1.893 1.00 0.00 C ATOM 578 C GLY A 36 0.756 3.624 1.846 1.00 0.00 C ATOM 579 O GLY A 36 1.396 3.826 0.836 1.00 0.00 O ATOM 0 H GLY A 36 0.515 1.704 0.115 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -1.292 2.988 2.121 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -0.106 1.830 2.690 1.00 0.00 H new ATOM 583 N CYS A 37 0.962 4.323 2.932 1.00 0.00 N ATOM 584 CA CYS A 37 2.003 5.396 2.948 1.00 0.00 C ATOM 585 C CYS A 37 3.267 4.859 3.624 1.00 0.00 C ATOM 586 O CYS A 37 3.246 4.467 4.774 1.00 0.00 O ATOM 587 CB CYS A 37 1.507 6.619 3.729 1.00 0.00 C ATOM 588 SG CYS A 37 -0.305 6.654 3.777 1.00 0.00 S ATOM 0 H CYS A 37 0.455 4.198 3.808 1.00 0.00 H new ATOM 0 HA CYS A 37 2.215 5.692 1.921 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.903 6.594 4.744 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.881 7.531 3.264 1.00 0.00 H new ATOM 593 N GLY A 38 4.358 4.816 2.917 1.00 0.00 N ATOM 594 CA GLY A 38 5.607 4.283 3.509 1.00 0.00 C ATOM 595 C GLY A 38 5.688 2.823 3.118 1.00 0.00 C ATOM 596 O GLY A 38 5.114 2.413 2.136 1.00 0.00 O ATOM 0 H GLY A 38 4.436 5.129 1.949 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.474 4.831 3.140 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.598 4.393 4.593 1.00 0.00 H new ATOM 600 N CYS A 39 6.372 2.035 3.879 1.00 0.00 N ATOM 601 CA CYS A 39 6.452 0.591 3.545 1.00 0.00 C ATOM 602 C CYS A 39 5.676 -0.195 4.593 1.00 0.00 C ATOM 603 O CYS A 39 5.424 0.286 5.681 1.00 0.00 O ATOM 604 CB CYS A 39 7.904 0.141 3.525 1.00 0.00 C ATOM 605 SG CYS A 39 8.761 0.964 2.173 1.00 0.00 S ATOM 0 H CYS A 39 6.880 2.321 4.716 1.00 0.00 H new ATOM 0 HA CYS A 39 6.023 0.415 2.559 1.00 0.00 H new ATOM 0 HB2 CYS A 39 8.384 0.379 4.474 1.00 0.00 H new ATOM 0 HB3 CYS A 39 7.960 -0.941 3.402 1.00 0.00 H new ATOM 610 N PHE A 40 5.285 -1.394 4.281 1.00 0.00 N ATOM 611 CA PHE A 40 4.516 -2.192 5.276 1.00 0.00 C ATOM 612 C PHE A 40 5.404 -2.500 6.488 1.00 0.00 C ATOM 613 O PHE A 40 6.587 -2.222 6.495 1.00 0.00 O ATOM 614 CB PHE A 40 4.006 -3.494 4.642 1.00 0.00 C ATOM 615 CG PHE A 40 5.109 -4.215 3.897 1.00 0.00 C ATOM 616 CD1 PHE A 40 6.437 -3.774 3.970 1.00 0.00 C ATOM 617 CD2 PHE A 40 4.790 -5.336 3.121 1.00 0.00 C ATOM 618 CE1 PHE A 40 7.439 -4.448 3.270 1.00 0.00 C ATOM 619 CE2 PHE A 40 5.795 -6.014 2.422 1.00 0.00 C ATOM 620 CZ PHE A 40 7.121 -5.569 2.498 1.00 0.00 C ATOM 0 H PHE A 40 5.461 -1.856 3.389 1.00 0.00 H new ATOM 0 HA PHE A 40 3.654 -1.612 5.605 1.00 0.00 H new ATOM 0 HB2 PHE A 40 3.603 -4.145 5.418 1.00 0.00 H new ATOM 0 HB3 PHE A 40 3.188 -3.271 3.957 1.00 0.00 H new ATOM 0 HD1 PHE A 40 6.686 -2.911 4.569 1.00 0.00 H new ATOM 0 HD2 PHE A 40 3.767 -5.678 3.062 1.00 0.00 H new ATOM 0 HE1 PHE A 40 8.461 -4.103 3.325 1.00 0.00 H new ATOM 0 HE2 PHE A 40 5.549 -6.879 1.825 1.00 0.00 H new ATOM 0 HZ PHE A 40 7.898 -6.092 1.960 1.00 0.00 H new ATOM 630 N THR A 41 4.827 -3.025 7.536 1.00 0.00 N ATOM 631 CA THR A 41 5.622 -3.303 8.770 1.00 0.00 C ATOM 632 C THR A 41 6.493 -4.563 8.641 1.00 0.00 C ATOM 633 O THR A 41 7.639 -4.550 9.045 1.00 0.00 O ATOM 634 CB THR A 41 4.668 -3.467 9.958 1.00 0.00 C ATOM 635 OG1 THR A 41 3.643 -2.487 9.879 1.00 0.00 O ATOM 636 CG2 THR A 41 5.444 -3.295 11.264 1.00 0.00 C ATOM 0 H THR A 41 3.839 -3.274 7.592 1.00 0.00 H new ATOM 0 HA THR A 41 6.293 -2.458 8.924 1.00 0.00 H new ATOM 0 HB THR A 41 4.222 -4.461 9.932 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.031 -2.592 10.637 1.00 0.00 H new ATOM 0 HG21 THR A 41 4.765 -3.412 12.109 1.00 0.00 H new ATOM 0 HG22 THR A 41 6.229 -4.049 11.323 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.892 -2.302 11.293 1.00 0.00 H new ATOM 644 N PRO A 42 5.930 -5.625 8.127 1.00 0.00 N ATOM 645 CA PRO A 42 6.643 -6.905 7.994 1.00 0.00 C ATOM 646 C PRO A 42 7.522 -6.929 6.741 1.00 0.00 C ATOM 647 O PRO A 42 7.540 -7.897 6.006 1.00 0.00 O ATOM 648 CB PRO A 42 5.510 -7.930 7.896 1.00 0.00 C ATOM 649 CG PRO A 42 4.258 -7.157 7.411 1.00 0.00 C ATOM 650 CD PRO A 42 4.546 -5.658 7.627 1.00 0.00 C ATOM 0 HA PRO A 42 7.324 -7.098 8.823 1.00 0.00 H new ATOM 0 HB2 PRO A 42 5.768 -8.727 7.199 1.00 0.00 H new ATOM 0 HB3 PRO A 42 5.326 -8.399 8.863 1.00 0.00 H new ATOM 0 HG2 PRO A 42 4.059 -7.364 6.360 1.00 0.00 H new ATOM 0 HG3 PRO A 42 3.374 -7.465 7.969 1.00 0.00 H new ATOM 0 HD2 PRO A 42 4.444 -5.095 6.699 1.00 0.00 H new ATOM 0 HD3 PRO A 42 3.853 -5.218 8.344 1.00 0.00 H new ATOM 658 N ARG A 43 8.258 -5.882 6.494 1.00 0.00 N ATOM 659 CA ARG A 43 9.135 -5.866 5.291 1.00 0.00 C ATOM 660 C ARG A 43 10.199 -6.948 5.410 1.00 0.00 C ATOM 661 O ARG A 43 10.293 -7.641 6.404 1.00 0.00 O ATOM 662 CB ARG A 43 9.827 -4.510 5.176 1.00 0.00 C ATOM 663 CG ARG A 43 10.758 -4.311 6.375 1.00 0.00 C ATOM 664 CD ARG A 43 11.554 -3.018 6.197 1.00 0.00 C ATOM 665 NE ARG A 43 12.632 -2.952 7.225 1.00 0.00 N ATOM 666 CZ ARG A 43 13.879 -3.116 6.875 1.00 0.00 C ATOM 667 NH1 ARG A 43 14.266 -4.249 6.360 1.00 0.00 N ATOM 668 NH2 ARG A 43 14.737 -2.146 7.045 1.00 0.00 N ATOM 0 H ARG A 43 8.290 -5.041 7.070 1.00 0.00 H new ATOM 0 HA ARG A 43 8.522 -6.047 4.408 1.00 0.00 H new ATOM 0 HB2 ARG A 43 10.395 -4.457 4.247 1.00 0.00 H new ATOM 0 HB3 ARG A 43 9.085 -3.712 5.141 1.00 0.00 H new ATOM 0 HG2 ARG A 43 10.177 -4.268 7.296 1.00 0.00 H new ATOM 0 HG3 ARG A 43 11.437 -5.159 6.465 1.00 0.00 H new ATOM 0 HD2 ARG A 43 11.987 -2.980 5.198 1.00 0.00 H new ATOM 0 HD3 ARG A 43 10.894 -2.156 6.291 1.00 0.00 H new ATOM 0 HE ARG A 43 12.395 -2.779 8.202 1.00 0.00 H new ATOM 0 HH11 ARG A 43 13.595 -5.006 6.231 1.00 0.00 H new ATOM 0 HH12 ARG A 43 15.240 -4.378 6.086 1.00 0.00 H new ATOM 0 HH21 ARG A 43 14.433 -1.261 7.451 1.00 0.00 H new ATOM 0 HH22 ARG A 43 15.711 -2.273 6.772 1.00 0.00 H new ATOM 682 N GLY A 44 11.008 -7.096 4.400 1.00 0.00 N ATOM 683 CA GLY A 44 12.069 -8.124 4.452 1.00 0.00 C ATOM 684 C GLY A 44 12.450 -8.548 3.031 1.00 0.00 C ATOM 685 O GLY A 44 12.114 -7.893 2.065 1.00 0.00 O ATOM 0 H GLY A 44 10.976 -6.546 3.542 1.00 0.00 H new ATOM 0 HA2 GLY A 44 12.943 -7.731 4.971 1.00 0.00 H new ATOM 0 HA3 GLY A 44 11.723 -8.988 5.019 1.00 0.00 H new ATOM 689 N ASP A 45 13.151 -9.640 2.901 1.00 0.00 N ATOM 690 CA ASP A 45 13.557 -10.111 1.546 1.00 0.00 C ATOM 691 C ASP A 45 12.499 -11.074 1.000 1.00 0.00 C ATOM 692 O ASP A 45 12.645 -11.627 -0.072 1.00 0.00 O ATOM 693 CB ASP A 45 14.902 -10.836 1.647 1.00 0.00 C ATOM 694 CG ASP A 45 14.890 -11.769 2.861 1.00 0.00 C ATOM 695 OD1 ASP A 45 13.816 -12.215 3.230 1.00 0.00 O ATOM 696 OD2 ASP A 45 15.954 -12.020 3.400 1.00 0.00 O ATOM 0 H ASP A 45 13.461 -10.228 3.675 1.00 0.00 H new ATOM 0 HA ASP A 45 13.649 -9.257 0.875 1.00 0.00 H new ATOM 0 HB2 ASP A 45 15.088 -11.408 0.738 1.00 0.00 H new ATOM 0 HB3 ASP A 45 15.711 -10.112 1.740 1.00 0.00 H new ATOM 701 N MET A 46 11.444 -11.293 1.736 1.00 0.00 N ATOM 702 CA MET A 46 10.387 -12.234 1.265 1.00 0.00 C ATOM 703 C MET A 46 9.379 -11.511 0.359 1.00 0.00 C ATOM 704 O MET A 46 9.078 -11.981 -0.721 1.00 0.00 O ATOM 705 CB MET A 46 9.654 -12.820 2.476 1.00 0.00 C ATOM 706 CG MET A 46 10.083 -14.274 2.683 1.00 0.00 C ATOM 707 SD MET A 46 10.493 -14.536 4.427 1.00 0.00 S ATOM 708 CE MET A 46 9.617 -16.106 4.637 1.00 0.00 C ATOM 0 H MET A 46 11.268 -10.861 2.643 1.00 0.00 H new ATOM 0 HA MET A 46 10.860 -13.032 0.692 1.00 0.00 H new ATOM 0 HB2 MET A 46 9.878 -12.234 3.367 1.00 0.00 H new ATOM 0 HB3 MET A 46 8.576 -12.767 2.322 1.00 0.00 H new ATOM 0 HG2 MET A 46 9.281 -14.948 2.381 1.00 0.00 H new ATOM 0 HG3 MET A 46 10.945 -14.503 2.057 1.00 0.00 H new ATOM 0 HE1 MET A 46 9.740 -16.457 5.662 1.00 0.00 H new ATOM 0 HE2 MET A 46 8.557 -15.962 4.427 1.00 0.00 H new ATOM 0 HE3 MET A 46 10.026 -16.846 3.949 1.00 0.00 H new ATOM 718 N PRO A 47 8.870 -10.405 0.835 1.00 0.00 N ATOM 719 CA PRO A 47 7.869 -9.609 0.105 1.00 0.00 C ATOM 720 C PRO A 47 8.522 -8.723 -0.955 1.00 0.00 C ATOM 721 O PRO A 47 9.676 -8.357 -0.858 1.00 0.00 O ATOM 722 CB PRO A 47 7.222 -8.760 1.200 1.00 0.00 C ATOM 723 CG PRO A 47 8.243 -8.694 2.363 1.00 0.00 C ATOM 724 CD PRO A 47 9.243 -9.844 2.143 1.00 0.00 C ATOM 0 HA PRO A 47 7.155 -10.230 -0.436 1.00 0.00 H new ATOM 0 HB2 PRO A 47 6.989 -7.761 0.830 1.00 0.00 H new ATOM 0 HB3 PRO A 47 6.283 -9.204 1.532 1.00 0.00 H new ATOM 0 HG2 PRO A 47 8.756 -7.732 2.373 1.00 0.00 H new ATOM 0 HG3 PRO A 47 7.741 -8.797 3.325 1.00 0.00 H new ATOM 0 HD2 PRO A 47 10.271 -9.482 2.142 1.00 0.00 H new ATOM 0 HD3 PRO A 47 9.169 -10.592 2.932 1.00 0.00 H new ATOM 732 N GLY A 48 7.775 -8.370 -1.964 1.00 0.00 N ATOM 733 CA GLY A 48 8.315 -7.502 -3.038 1.00 0.00 C ATOM 734 C GLY A 48 7.234 -6.502 -3.455 1.00 0.00 C ATOM 735 O GLY A 48 6.776 -6.517 -4.581 1.00 0.00 O ATOM 0 H GLY A 48 6.802 -8.651 -2.088 1.00 0.00 H new ATOM 0 HA2 GLY A 48 9.202 -6.974 -2.687 1.00 0.00 H new ATOM 0 HA3 GLY A 48 8.621 -8.105 -3.893 1.00 0.00 H new ATOM 739 N PRO A 49 6.852 -5.664 -2.524 1.00 0.00 N ATOM 740 CA PRO A 49 5.814 -4.640 -2.749 1.00 0.00 C ATOM 741 C PRO A 49 6.361 -3.485 -3.580 1.00 0.00 C ATOM 742 O PRO A 49 7.376 -3.600 -4.237 1.00 0.00 O ATOM 743 CB PRO A 49 5.470 -4.156 -1.341 1.00 0.00 C ATOM 744 CG PRO A 49 6.686 -4.498 -0.459 1.00 0.00 C ATOM 745 CD PRO A 49 7.422 -5.655 -1.161 1.00 0.00 C ATOM 0 HA PRO A 49 4.954 -5.031 -3.292 1.00 0.00 H new ATOM 0 HB2 PRO A 49 5.274 -3.084 -1.335 1.00 0.00 H new ATOM 0 HB3 PRO A 49 4.570 -4.646 -0.970 1.00 0.00 H new ATOM 0 HG2 PRO A 49 7.340 -3.633 -0.347 1.00 0.00 H new ATOM 0 HG3 PRO A 49 6.369 -4.790 0.542 1.00 0.00 H new ATOM 0 HD2 PRO A 49 8.499 -5.490 -1.180 1.00 0.00 H new ATOM 0 HD3 PRO A 49 7.253 -6.604 -0.651 1.00 0.00 H new ATOM 753 N TYR A 50 5.691 -2.367 -3.552 1.00 0.00 N ATOM 754 CA TYR A 50 6.166 -1.202 -4.336 1.00 0.00 C ATOM 755 C TYR A 50 6.208 0.044 -3.450 1.00 0.00 C ATOM 756 O TYR A 50 5.306 0.859 -3.466 1.00 0.00 O ATOM 757 CB TYR A 50 5.224 -0.963 -5.517 1.00 0.00 C ATOM 758 CG TYR A 50 5.927 -1.345 -6.797 1.00 0.00 C ATOM 759 CD1 TYR A 50 7.179 -0.795 -7.098 1.00 0.00 C ATOM 760 CD2 TYR A 50 5.330 -2.253 -7.680 1.00 0.00 C ATOM 761 CE1 TYR A 50 7.834 -1.152 -8.284 1.00 0.00 C ATOM 762 CE2 TYR A 50 5.985 -2.609 -8.866 1.00 0.00 C ATOM 763 CZ TYR A 50 7.236 -2.059 -9.167 1.00 0.00 C ATOM 764 OH TYR A 50 7.881 -2.412 -10.335 1.00 0.00 O ATOM 0 H TYR A 50 4.835 -2.213 -3.019 1.00 0.00 H new ATOM 0 HA TYR A 50 7.170 -1.406 -4.707 1.00 0.00 H new ATOM 0 HB2 TYR A 50 4.315 -1.552 -5.398 1.00 0.00 H new ATOM 0 HB3 TYR A 50 4.923 0.084 -5.552 1.00 0.00 H new ATOM 0 HD1 TYR A 50 7.640 -0.096 -6.416 1.00 0.00 H new ATOM 0 HD2 TYR A 50 4.365 -2.679 -7.447 1.00 0.00 H new ATOM 0 HE1 TYR A 50 8.800 -0.728 -8.517 1.00 0.00 H new ATOM 0 HE2 TYR A 50 5.524 -3.308 -9.548 1.00 0.00 H new ATOM 0 HH TYR A 50 7.330 -3.051 -10.833 1.00 0.00 H new ATOM 774 N CYS A 51 7.259 0.211 -2.693 1.00 0.00 N ATOM 775 CA CYS A 51 7.376 1.423 -1.832 1.00 0.00 C ATOM 776 C CYS A 51 7.767 2.593 -2.729 1.00 0.00 C ATOM 777 O CYS A 51 8.895 2.698 -3.168 1.00 0.00 O ATOM 778 CB CYS A 51 8.472 1.225 -0.801 1.00 0.00 C ATOM 779 SG CYS A 51 7.850 0.207 0.545 1.00 0.00 S ATOM 0 H CYS A 51 8.042 -0.440 -2.634 1.00 0.00 H new ATOM 0 HA CYS A 51 6.431 1.608 -1.322 1.00 0.00 H new ATOM 0 HB2 CYS A 51 9.338 0.749 -1.261 1.00 0.00 H new ATOM 0 HB3 CYS A 51 8.805 2.190 -0.418 1.00 0.00 H new ATOM 784 N CYS A 52 6.857 3.469 -3.009 1.00 0.00 N ATOM 785 CA CYS A 52 7.195 4.626 -3.883 1.00 0.00 C ATOM 786 C CYS A 52 7.436 5.835 -3.006 1.00 0.00 C ATOM 787 O CYS A 52 7.037 5.865 -1.862 1.00 0.00 O ATOM 788 CB CYS A 52 6.040 4.918 -4.840 1.00 0.00 C ATOM 789 SG CYS A 52 6.416 6.367 -5.858 1.00 0.00 S ATOM 0 H CYS A 52 5.894 3.440 -2.675 1.00 0.00 H new ATOM 0 HA CYS A 52 8.086 4.396 -4.467 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.861 4.053 -5.479 1.00 0.00 H new ATOM 0 HB3 CYS A 52 5.125 5.091 -4.274 1.00 0.00 H new ATOM 794 N GLU A 53 8.077 6.831 -3.526 1.00 0.00 N ATOM 795 CA GLU A 53 8.329 8.039 -2.701 1.00 0.00 C ATOM 796 C GLU A 53 7.687 9.261 -3.348 1.00 0.00 C ATOM 797 O GLU A 53 8.347 10.206 -3.731 1.00 0.00 O ATOM 798 CB GLU A 53 9.824 8.243 -2.496 1.00 0.00 C ATOM 799 CG GLU A 53 10.464 6.898 -2.153 1.00 0.00 C ATOM 800 CD GLU A 53 11.958 6.938 -2.484 1.00 0.00 C ATOM 801 OE1 GLU A 53 12.283 7.088 -3.649 1.00 0.00 O ATOM 802 OE2 GLU A 53 12.751 6.817 -1.564 1.00 0.00 O ATOM 0 H GLU A 53 8.437 6.866 -4.480 1.00 0.00 H new ATOM 0 HA GLU A 53 7.875 7.898 -1.720 1.00 0.00 H new ATOM 0 HB2 GLU A 53 10.275 8.656 -3.398 1.00 0.00 H new ATOM 0 HB3 GLU A 53 10.000 8.960 -1.694 1.00 0.00 H new ATOM 0 HG2 GLU A 53 10.322 6.676 -1.095 1.00 0.00 H new ATOM 0 HG3 GLU A 53 9.979 6.100 -2.714 1.00 0.00 H new ATOM 809 N SER A 54 6.388 9.239 -3.446 1.00 0.00 N ATOM 810 CA SER A 54 5.645 10.381 -4.038 1.00 0.00 C ATOM 811 C SER A 54 4.203 10.321 -3.533 1.00 0.00 C ATOM 812 O SER A 54 3.719 9.277 -3.135 1.00 0.00 O ATOM 813 CB SER A 54 5.664 10.281 -5.563 1.00 0.00 C ATOM 814 OG SER A 54 6.367 9.107 -5.949 1.00 0.00 O ATOM 0 H SER A 54 5.802 8.464 -3.135 1.00 0.00 H new ATOM 0 HA SER A 54 6.109 11.323 -3.748 1.00 0.00 H new ATOM 0 HB2 SER A 54 4.645 10.252 -5.950 1.00 0.00 H new ATOM 0 HB3 SER A 54 6.142 11.162 -5.991 1.00 0.00 H new ATOM 0 HG SER A 54 5.753 8.343 -5.948 1.00 0.00 H new ATOM 820 N ASP A 55 3.506 11.418 -3.537 1.00 0.00 N ATOM 821 CA ASP A 55 2.108 11.385 -3.037 1.00 0.00 C ATOM 822 C ASP A 55 1.245 10.589 -4.004 1.00 0.00 C ATOM 823 O ASP A 55 1.549 10.475 -5.175 1.00 0.00 O ATOM 824 CB ASP A 55 1.573 12.809 -2.908 1.00 0.00 C ATOM 825 CG ASP A 55 0.059 12.779 -2.718 1.00 0.00 C ATOM 826 OD1 ASP A 55 -0.629 12.359 -3.634 1.00 0.00 O ATOM 827 OD2 ASP A 55 -0.386 13.180 -1.656 1.00 0.00 O ATOM 0 H ASP A 55 3.838 12.326 -3.861 1.00 0.00 H new ATOM 0 HA ASP A 55 2.082 10.909 -2.057 1.00 0.00 H new ATOM 0 HB2 ASP A 55 2.045 13.309 -2.062 1.00 0.00 H new ATOM 0 HB3 ASP A 55 1.825 13.384 -3.799 1.00 0.00 H new ATOM 832 N LYS A 56 0.176 10.030 -3.505 1.00 0.00 N ATOM 833 CA LYS A 56 -0.732 9.210 -4.367 1.00 0.00 C ATOM 834 C LYS A 56 0.098 8.435 -5.394 1.00 0.00 C ATOM 835 O LYS A 56 -0.296 8.275 -6.532 1.00 0.00 O ATOM 836 CB LYS A 56 -1.709 10.136 -5.093 1.00 0.00 C ATOM 837 CG LYS A 56 -0.950 10.977 -6.119 1.00 0.00 C ATOM 838 CD LYS A 56 -1.918 11.942 -6.803 1.00 0.00 C ATOM 839 CE LYS A 56 -2.270 13.077 -5.841 1.00 0.00 C ATOM 840 NZ LYS A 56 -2.917 14.188 -6.594 1.00 0.00 N ATOM 0 H LYS A 56 -0.112 10.105 -2.529 1.00 0.00 H new ATOM 0 HA LYS A 56 -1.287 8.506 -3.747 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -2.482 9.549 -5.589 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -2.212 10.785 -4.376 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -0.151 11.533 -5.629 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -0.481 10.330 -6.860 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -1.466 12.346 -7.709 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -2.822 11.414 -7.106 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -2.941 12.713 -5.063 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -1.370 13.438 -5.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -3.156 14.959 -5.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -2.263 14.542 -7.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -3.785 13.840 -7.049 1.00 0.00 H new ATOM 854 N CYS A 57 1.262 7.982 -5.011 1.00 0.00 N ATOM 855 CA CYS A 57 2.134 7.255 -5.978 1.00 0.00 C ATOM 856 C CYS A 57 1.771 5.764 -6.079 1.00 0.00 C ATOM 857 O CYS A 57 2.153 5.106 -7.025 1.00 0.00 O ATOM 858 CB CYS A 57 3.589 7.387 -5.527 1.00 0.00 C ATOM 859 SG CYS A 57 4.685 6.758 -6.823 1.00 0.00 S ATOM 0 H CYS A 57 1.646 8.084 -4.072 1.00 0.00 H new ATOM 0 HA CYS A 57 1.987 7.699 -6.963 1.00 0.00 H new ATOM 0 HB2 CYS A 57 3.821 8.431 -5.315 1.00 0.00 H new ATOM 0 HB3 CYS A 57 3.746 6.831 -4.603 1.00 0.00 H new ATOM 864 N ASN A 58 1.060 5.204 -5.136 1.00 0.00 N ATOM 865 CA ASN A 58 0.741 3.756 -5.251 1.00 0.00 C ATOM 866 C ASN A 58 -0.468 3.539 -6.162 1.00 0.00 C ATOM 867 O ASN A 58 -1.048 2.471 -6.184 1.00 0.00 O ATOM 868 CB ASN A 58 0.465 3.121 -3.882 1.00 0.00 C ATOM 869 CG ASN A 58 0.016 4.152 -2.845 1.00 0.00 C ATOM 870 OD1 ASN A 58 -0.314 5.274 -3.171 1.00 0.00 O ATOM 871 ND2 ASN A 58 -0.009 3.796 -1.588 1.00 0.00 N ATOM 0 H ASN A 58 0.694 5.676 -4.309 1.00 0.00 H new ATOM 0 HA ASN A 58 1.616 3.272 -5.684 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -0.304 2.356 -3.987 1.00 0.00 H new ATOM 0 HB3 ASN A 58 1.366 2.621 -3.527 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -0.307 4.462 -0.875 1.00 0.00 H new ATOM 0 HD22 ASN A 58 0.269 2.852 -1.320 1.00 0.00 H new ATOM 878 N LEU A 59 -0.851 4.520 -6.927 1.00 0.00 N ATOM 879 CA LEU A 59 -2.011 4.322 -7.837 1.00 0.00 C ATOM 880 C LEU A 59 -1.689 4.930 -9.203 1.00 0.00 C ATOM 881 O LEU A 59 -1.531 4.171 -10.144 1.00 0.00 O ATOM 882 CB LEU A 59 -3.255 4.996 -7.258 1.00 0.00 C ATOM 883 CG LEU A 59 -4.477 4.605 -8.091 1.00 0.00 C ATOM 884 CD1 LEU A 59 -4.809 3.130 -7.857 1.00 0.00 C ATOM 885 CD2 LEU A 59 -5.672 5.468 -7.677 1.00 0.00 C ATOM 886 OXT LEU A 59 -1.604 6.145 -9.283 1.00 0.00 O ATOM 0 H LEU A 59 -0.416 5.442 -6.962 1.00 0.00 H new ATOM 0 HA LEU A 59 -2.205 3.255 -7.944 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -3.396 4.694 -6.220 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -3.130 6.079 -7.261 1.00 0.00 H new ATOM 0 HG LEU A 59 -4.260 4.763 -9.147 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -5.680 2.854 -8.452 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -3.959 2.515 -8.151 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -5.025 2.969 -6.801 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -6.544 5.191 -8.270 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -5.886 5.310 -6.620 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -5.438 6.519 -7.846 1.00 0.00 H new TER 898 LEU A 59