USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 343 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 Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -0.399 K(o=-0.4,f=-1.1) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0025 X(o=-0.0025,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0.0186 USER MOD Single : A 24 LYS NZ :NH3+ -140:sc= -0.621 (180deg=-1.82!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= -0.23 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.369 K(o=-0.37,f=-4.5!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 6 -9.648 -1.918 -7.532 1.00 0.00 N ATOM 2 CA THR A 6 -9.732 -1.066 -6.318 1.00 0.00 C ATOM 3 C THR A 6 -8.347 -0.786 -5.743 1.00 0.00 C ATOM 4 O THR A 6 -7.415 -1.567 -5.935 1.00 0.00 O ATOM 5 CB THR A 6 -10.600 -1.779 -5.280 1.00 0.00 C ATOM 6 OG1 THR A 6 -10.788 -0.964 -4.137 1.00 0.00 O ATOM 7 CG2 THR A 6 -10.017 -3.096 -4.813 1.00 0.00 C ATOM 0 HA THR A 6 -10.176 -0.107 -6.585 1.00 0.00 H new ATOM 0 HB THR A 6 -11.546 -1.977 -5.784 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.347 -1.437 -3.486 1.00 0.00 H new ATOM 0 HG21 THR A 6 -10.683 -3.548 -4.078 1.00 0.00 H new ATOM 0 HG22 THR A 6 -9.907 -3.767 -5.665 1.00 0.00 H new ATOM 0 HG23 THR A 6 -9.041 -2.922 -4.360 1.00 0.00 H new ATOM 15 N CYS A 7 -8.221 0.333 -5.037 1.00 0.00 N ATOM 16 CA CYS A 7 -6.951 0.715 -4.433 1.00 0.00 C ATOM 17 C CYS A 7 -6.838 0.173 -3.017 1.00 0.00 C ATOM 18 O CYS A 7 -7.789 0.226 -2.236 1.00 0.00 O ATOM 19 CB CYS A 7 -6.800 2.238 -4.425 1.00 0.00 C ATOM 20 SG CYS A 7 -6.432 2.957 -6.058 1.00 0.00 S ATOM 0 H CYS A 7 -8.983 0.990 -4.870 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.149 0.283 -5.032 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.720 2.682 -4.043 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.004 2.510 -3.732 1.00 0.00 H new ATOM 25 N ILE A 8 -5.666 -0.358 -2.701 1.00 0.00 N ATOM 26 CA ILE A 8 -5.403 -0.927 -1.397 1.00 0.00 C ATOM 27 C ILE A 8 -5.098 0.161 -0.368 1.00 0.00 C ATOM 28 O ILE A 8 -4.815 1.305 -0.723 1.00 0.00 O ATOM 29 CB ILE A 8 -4.226 -1.926 -1.492 1.00 0.00 C ATOM 30 CG1 ILE A 8 -4.637 -3.281 -0.924 1.00 0.00 C ATOM 31 CG2 ILE A 8 -2.982 -1.394 -0.794 1.00 0.00 C ATOM 32 CD1 ILE A 8 -4.515 -4.408 -1.924 1.00 0.00 C ATOM 0 H ILE A 8 -4.875 -0.404 -3.343 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.297 -1.454 -1.065 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.974 -2.052 -2.545 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.018 -3.506 -0.055 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.668 -3.224 -0.575 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.176 -2.123 -0.881 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -2.676 -0.457 -1.260 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.202 -1.221 0.259 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -4.822 -5.344 -1.457 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.155 -4.204 -2.782 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.480 -4.491 -2.255 1.00 0.00 H new ATOM 44 N GLY A 9 -5.158 -0.209 0.907 1.00 0.00 N ATOM 45 CA GLY A 9 -4.887 0.742 1.970 1.00 0.00 C ATOM 46 C GLY A 9 -3.550 0.493 2.641 1.00 0.00 C ATOM 47 O GLY A 9 -2.626 1.296 2.514 1.00 0.00 O ATOM 0 H GLY A 9 -5.389 -1.151 1.223 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.903 1.753 1.562 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.681 0.686 2.715 1.00 0.00 H new ATOM 51 N HIS A 10 -3.449 -0.620 3.359 1.00 0.00 N ATOM 52 CA HIS A 10 -2.215 -0.973 4.053 1.00 0.00 C ATOM 53 C HIS A 10 -2.288 -2.390 4.609 1.00 0.00 C ATOM 54 O HIS A 10 -3.224 -2.739 5.327 1.00 0.00 O ATOM 55 CB HIS A 10 -1.941 0.020 5.184 1.00 0.00 C ATOM 56 CG HIS A 10 -3.017 0.055 6.225 1.00 0.00 C ATOM 57 ND1 HIS A 10 -4.321 0.408 5.948 1.00 0.00 N ATOM 58 CD2 HIS A 10 -2.978 -0.221 7.551 1.00 0.00 C ATOM 59 CE1 HIS A 10 -5.037 0.349 7.057 1.00 0.00 C ATOM 60 NE2 HIS A 10 -4.245 -0.031 8.044 1.00 0.00 N ATOM 0 H HIS A 10 -4.206 -1.293 3.476 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.397 -0.929 3.334 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -0.995 -0.237 5.660 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.824 1.017 4.760 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.111 -0.533 8.115 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -6.090 0.573 7.142 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.529 -0.162 9.015 1.00 0.00 H new ATOM 69 N TYR A 11 -1.291 -3.205 4.273 1.00 0.00 N ATOM 70 CA TYR A 11 -1.241 -4.586 4.739 1.00 0.00 C ATOM 71 C TYR A 11 -2.498 -5.344 4.328 1.00 0.00 C ATOM 72 O TYR A 11 -3.245 -5.837 5.173 1.00 0.00 O ATOM 73 CB TYR A 11 -1.071 -4.627 6.257 1.00 0.00 C ATOM 74 CG TYR A 11 0.307 -4.211 6.715 1.00 0.00 C ATOM 75 CD1 TYR A 11 0.739 -2.899 6.575 1.00 0.00 C ATOM 76 CD2 TYR A 11 1.179 -5.131 7.285 1.00 0.00 C ATOM 77 CE1 TYR A 11 1.999 -2.513 6.988 1.00 0.00 C ATOM 78 CE2 TYR A 11 2.441 -4.754 7.701 1.00 0.00 C ATOM 79 CZ TYR A 11 2.846 -3.444 7.551 1.00 0.00 C ATOM 80 OH TYR A 11 4.103 -3.066 7.965 1.00 0.00 O ATOM 0 H TYR A 11 -0.508 -2.932 3.680 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.383 -5.072 4.275 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -1.812 -3.973 6.716 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.275 -5.638 6.611 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.078 -2.167 6.135 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.865 -6.157 7.405 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.319 -1.488 6.871 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.107 -5.481 8.141 1.00 0.00 H new ATOM 0 HH TYR A 11 4.571 -3.841 8.340 1.00 0.00 H new ATOM 90 N GLN A 12 -2.723 -5.432 3.022 1.00 0.00 N ATOM 91 CA GLN A 12 -3.890 -6.132 2.493 1.00 0.00 C ATOM 92 C GLN A 12 -3.464 -7.365 1.708 1.00 0.00 C ATOM 93 O GLN A 12 -2.285 -7.550 1.427 1.00 0.00 O ATOM 94 CB GLN A 12 -4.711 -5.198 1.600 1.00 0.00 C ATOM 95 CG GLN A 12 -6.213 -5.378 1.751 1.00 0.00 C ATOM 96 CD GLN A 12 -6.835 -4.343 2.668 1.00 0.00 C ATOM 97 OE1 GLN A 12 -6.926 -3.165 2.322 1.00 0.00 O ATOM 98 NE2 GLN A 12 -7.266 -4.779 3.845 1.00 0.00 N ATOM 0 H GLN A 12 -2.114 -5.028 2.310 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.508 -6.451 3.332 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.452 -4.165 1.833 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.436 -5.369 0.559 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.683 -5.318 0.769 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.418 -6.375 2.142 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -7.170 -5.764 4.090 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -7.693 -4.129 4.505 1.00 0.00 H new ATOM 107 N LYS A 13 -4.427 -8.209 1.355 1.00 0.00 N ATOM 108 CA LYS A 13 -4.134 -9.425 0.603 1.00 0.00 C ATOM 109 C LYS A 13 -3.947 -9.113 -0.878 1.00 0.00 C ATOM 110 O LYS A 13 -4.845 -8.578 -1.529 1.00 0.00 O ATOM 111 CB LYS A 13 -5.258 -10.448 0.789 1.00 0.00 C ATOM 112 CG LYS A 13 -4.854 -11.646 1.634 1.00 0.00 C ATOM 113 CD LYS A 13 -5.950 -12.697 1.669 1.00 0.00 C ATOM 114 CE LYS A 13 -5.723 -13.700 2.788 1.00 0.00 C ATOM 115 NZ LYS A 13 -6.865 -14.645 2.929 1.00 0.00 N ATOM 0 H LYS A 13 -5.414 -8.075 1.576 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.205 -9.848 0.985 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.112 -9.957 1.254 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.586 -10.798 -0.190 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.941 -12.085 1.232 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.630 -11.318 2.649 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.917 -12.212 1.804 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.986 -13.219 0.713 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.810 -14.262 2.592 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.574 -13.168 3.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.670 -15.312 3.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.732 -14.112 3.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.991 -15.172 2.041 1.00 0.00 H new ATOM 129 N CYS A 14 -2.771 -9.446 -1.402 1.00 0.00 N ATOM 130 CA CYS A 14 -2.462 -9.195 -2.805 1.00 0.00 C ATOM 131 C CYS A 14 -2.085 -10.484 -3.530 1.00 0.00 C ATOM 132 O CYS A 14 -2.730 -10.871 -4.503 1.00 0.00 O ATOM 133 CB CYS A 14 -1.324 -8.181 -2.925 1.00 0.00 C ATOM 134 SG CYS A 14 -0.999 -7.622 -4.628 1.00 0.00 S ATOM 0 H CYS A 14 -2.018 -9.890 -0.877 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.358 -8.789 -3.275 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.559 -7.313 -2.308 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.414 -8.623 -2.520 1.00 0.00 H new ATOM 139 N VAL A 15 -1.034 -11.142 -3.051 1.00 0.00 N ATOM 140 CA VAL A 15 -0.572 -12.386 -3.661 1.00 0.00 C ATOM 141 C VAL A 15 -1.633 -13.477 -3.557 1.00 0.00 C ATOM 142 O VAL A 15 -1.675 -14.396 -4.376 1.00 0.00 O ATOM 143 CB VAL A 15 0.733 -12.895 -3.014 1.00 0.00 C ATOM 144 CG1 VAL A 15 1.402 -13.931 -3.906 1.00 0.00 C ATOM 145 CG2 VAL A 15 1.685 -11.742 -2.727 1.00 0.00 C ATOM 0 H VAL A 15 -0.487 -10.837 -2.246 1.00 0.00 H new ATOM 0 HA VAL A 15 -0.379 -12.162 -4.710 1.00 0.00 H new ATOM 0 HB VAL A 15 0.479 -13.367 -2.065 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.321 -14.279 -3.434 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.728 -14.775 -4.053 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.637 -13.483 -4.871 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.597 -12.128 -2.271 1.00 0.00 H new ATOM 0 HG22 VAL A 15 1.932 -11.234 -3.659 1.00 0.00 H new ATOM 0 HG23 VAL A 15 1.208 -11.038 -2.045 1.00 0.00 H new ATOM 155 N ASN A 16 -2.491 -13.371 -2.546 1.00 0.00 N ATOM 156 CA ASN A 16 -3.552 -14.350 -2.337 1.00 0.00 C ATOM 157 C ASN A 16 -4.853 -13.895 -2.990 1.00 0.00 C ATOM 158 O ASN A 16 -5.621 -14.709 -3.502 1.00 0.00 O ATOM 159 CB ASN A 16 -3.772 -14.582 -0.841 1.00 0.00 C ATOM 160 CG ASN A 16 -4.517 -15.872 -0.559 1.00 0.00 C ATOM 161 OD1 ASN A 16 -3.912 -16.934 -0.418 1.00 0.00 O ATOM 162 ND2 ASN A 16 -5.841 -15.786 -0.478 1.00 0.00 N ATOM 0 H ASN A 16 -2.472 -12.617 -1.859 1.00 0.00 H new ATOM 0 HA ASN A 16 -3.244 -15.286 -2.802 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.807 -14.605 -0.334 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -4.331 -13.744 -0.425 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.396 -16.621 -0.292 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -6.302 -14.885 -0.601 1.00 0.00 H new ATOM 169 N ALA A 17 -5.095 -12.587 -2.968 1.00 0.00 N ATOM 170 CA ALA A 17 -6.304 -12.025 -3.558 1.00 0.00 C ATOM 171 C ALA A 17 -5.976 -10.835 -4.454 1.00 0.00 C ATOM 172 O ALA A 17 -5.063 -10.062 -4.167 1.00 0.00 O ATOM 173 CB ALA A 17 -7.281 -11.612 -2.467 1.00 0.00 C ATOM 0 H ALA A 17 -4.470 -11.898 -2.548 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.768 -12.794 -4.175 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.179 -11.194 -2.922 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.549 -12.483 -1.869 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.816 -10.862 -1.827 1.00 0.00 H new ATOM 179 N ASP A 18 -6.726 -10.696 -5.543 1.00 0.00 N ATOM 180 CA ASP A 18 -6.515 -9.600 -6.482 1.00 0.00 C ATOM 181 C ASP A 18 -6.927 -8.267 -5.867 1.00 0.00 C ATOM 182 O ASP A 18 -8.050 -8.115 -5.384 1.00 0.00 O ATOM 183 CB ASP A 18 -7.302 -9.846 -7.770 1.00 0.00 C ATOM 184 CG ASP A 18 -6.490 -10.591 -8.811 1.00 0.00 C ATOM 185 OD1 ASP A 18 -6.389 -11.832 -8.708 1.00 0.00 O ATOM 186 OD2 ASP A 18 -5.954 -9.935 -9.728 1.00 0.00 O ATOM 0 H ASP A 18 -7.485 -11.328 -5.797 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.451 -9.556 -6.716 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -8.202 -10.416 -7.539 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -7.627 -8.891 -8.182 1.00 0.00 H new ATOM 191 N LYS A 19 -6.012 -7.303 -5.888 1.00 0.00 N ATOM 192 CA LYS A 19 -6.279 -5.981 -5.333 1.00 0.00 C ATOM 193 C LYS A 19 -5.089 -5.049 -5.551 1.00 0.00 C ATOM 194 O LYS A 19 -4.116 -5.087 -4.797 1.00 0.00 O ATOM 195 CB LYS A 19 -6.591 -6.088 -3.839 1.00 0.00 C ATOM 196 CG LYS A 19 -7.382 -4.909 -3.297 1.00 0.00 C ATOM 197 CD LYS A 19 -7.798 -5.133 -1.853 1.00 0.00 C ATOM 198 CE LYS A 19 -9.175 -4.552 -1.573 1.00 0.00 C ATOM 199 NZ LYS A 19 -9.871 -5.276 -0.475 1.00 0.00 N ATOM 0 H LYS A 19 -5.078 -7.413 -6.284 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.143 -5.564 -5.850 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.152 -7.005 -3.658 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.655 -6.172 -3.286 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.780 -4.003 -3.367 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.268 -4.751 -3.912 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.802 -6.201 -1.636 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.066 -4.675 -1.187 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.078 -3.499 -1.309 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.780 -4.599 -2.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.806 -4.849 -0.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.987 -6.276 -0.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.307 -5.210 0.396 1.00 0.00 H new ATOM 213 N PRO A 20 -5.147 -4.194 -6.590 1.00 0.00 N ATOM 214 CA PRO A 20 -4.065 -3.253 -6.899 1.00 0.00 C ATOM 215 C PRO A 20 -3.626 -2.448 -5.680 1.00 0.00 C ATOM 216 O PRO A 20 -4.446 -2.085 -4.835 1.00 0.00 O ATOM 217 CB PRO A 20 -4.687 -2.335 -7.952 1.00 0.00 C ATOM 218 CG PRO A 20 -5.730 -3.167 -8.611 1.00 0.00 C ATOM 219 CD PRO A 20 -6.268 -4.080 -7.543 1.00 0.00 C ATOM 0 HA PRO A 20 -3.164 -3.765 -7.237 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.121 -1.445 -7.495 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -3.941 -1.994 -8.670 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.522 -2.543 -9.026 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.308 -3.739 -9.437 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.157 -3.663 -7.069 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -6.549 -5.051 -7.950 1.00 0.00 H new ATOM 227 N CYS A 21 -2.330 -2.171 -5.596 1.00 0.00 N ATOM 228 CA CYS A 21 -1.781 -1.407 -4.481 1.00 0.00 C ATOM 229 C CYS A 21 -1.434 0.014 -4.913 1.00 0.00 C ATOM 230 O CYS A 21 -0.347 0.269 -5.432 1.00 0.00 O ATOM 231 CB CYS A 21 -0.536 -2.101 -3.925 1.00 0.00 C ATOM 232 SG CYS A 21 -0.858 -3.744 -3.206 1.00 0.00 S ATOM 0 H CYS A 21 -1.639 -2.464 -6.287 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.540 -1.355 -3.700 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.197 -2.204 -4.725 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.088 -1.464 -3.162 1.00 0.00 H new ATOM 237 N CYS A 22 -2.367 0.936 -4.697 1.00 0.00 N ATOM 238 CA CYS A 22 -2.161 2.332 -5.064 1.00 0.00 C ATOM 239 C CYS A 22 -1.344 3.060 -4.000 1.00 0.00 C ATOM 240 O CYS A 22 -1.116 2.533 -2.911 1.00 0.00 O ATOM 241 CB CYS A 22 -3.506 3.034 -5.258 1.00 0.00 C ATOM 242 SG CYS A 22 -4.583 2.241 -6.496 1.00 0.00 S ATOM 0 H CYS A 22 -3.273 0.741 -4.270 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.607 2.357 -6.002 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.029 3.065 -4.302 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.326 4.067 -5.556 1.00 0.00 H new ATOM 247 N SER A 23 -0.907 4.272 -4.323 1.00 0.00 N ATOM 248 CA SER A 23 -0.116 5.072 -3.396 1.00 0.00 C ATOM 249 C SER A 23 -0.983 6.114 -2.697 1.00 0.00 C ATOM 250 O SER A 23 -1.804 6.779 -3.331 1.00 0.00 O ATOM 251 CB SER A 23 1.032 5.761 -4.135 1.00 0.00 C ATOM 252 OG SER A 23 0.618 6.212 -5.413 1.00 0.00 O ATOM 0 H SER A 23 -1.087 4.722 -5.220 1.00 0.00 H new ATOM 0 HA SER A 23 0.296 4.403 -2.640 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.392 6.605 -3.547 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.867 5.068 -4.243 1.00 0.00 H new ATOM 0 HG SER A 23 1.369 6.650 -5.864 1.00 0.00 H new ATOM 258 N LYS A 24 -0.795 6.254 -1.389 1.00 0.00 N ATOM 259 CA LYS A 24 -1.559 7.215 -0.605 1.00 0.00 C ATOM 260 C LYS A 24 -0.692 8.409 -0.216 1.00 0.00 C ATOM 261 O LYS A 24 0.485 8.474 -0.567 1.00 0.00 O ATOM 262 CB LYS A 24 -2.122 6.549 0.651 1.00 0.00 C ATOM 263 CG LYS A 24 -3.241 5.560 0.366 1.00 0.00 C ATOM 264 CD LYS A 24 -4.348 5.654 1.403 1.00 0.00 C ATOM 265 CE LYS A 24 -4.889 4.280 1.767 1.00 0.00 C ATOM 266 NZ LYS A 24 -5.785 3.739 0.707 1.00 0.00 N ATOM 0 H LYS A 24 -0.119 5.713 -0.850 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.386 7.572 -1.219 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.315 6.032 1.171 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.493 7.320 1.326 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.653 5.751 -0.625 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.838 4.547 0.354 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.968 6.146 2.299 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.157 6.274 1.018 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.058 3.593 1.926 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.436 4.342 2.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.596 3.261 1.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.126 4.519 0.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.259 3.059 0.122 1.00 0.00 H new ATOM 280 N THR A 25 -1.284 9.351 0.514 1.00 0.00 N ATOM 281 CA THR A 25 -0.564 10.541 0.951 1.00 0.00 C ATOM 282 C THR A 25 -1.154 11.088 2.247 1.00 0.00 C ATOM 283 O THR A 25 -2.337 11.424 2.309 1.00 0.00 O ATOM 284 CB THR A 25 -0.605 11.617 -0.135 1.00 0.00 C ATOM 285 OG1 THR A 25 -0.087 12.842 0.353 1.00 0.00 O ATOM 286 CG2 THR A 25 -1.999 11.884 -0.660 1.00 0.00 C ATOM 0 H THR A 25 -2.258 9.312 0.814 1.00 0.00 H new ATOM 0 HA THR A 25 0.473 10.260 1.134 1.00 0.00 H new ATOM 0 HB THR A 25 0.004 11.228 -0.951 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.120 13.517 -0.357 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.957 12.657 -1.427 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.408 10.969 -1.089 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.638 12.218 0.157 1.00 0.00 H new ATOM 294 N VAL A 26 -0.322 11.175 3.279 1.00 0.00 N ATOM 295 CA VAL A 26 -0.762 11.682 4.573 1.00 0.00 C ATOM 296 C VAL A 26 -0.784 13.207 4.589 1.00 0.00 C ATOM 297 O VAL A 26 0.230 13.855 4.325 1.00 0.00 O ATOM 298 CB VAL A 26 0.147 11.182 5.711 1.00 0.00 C ATOM 299 CG1 VAL A 26 -0.440 11.550 7.065 1.00 0.00 C ATOM 300 CG2 VAL A 26 0.360 9.680 5.604 1.00 0.00 C ATOM 0 H VAL A 26 0.660 10.901 3.245 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.772 11.305 4.732 1.00 0.00 H new ATOM 0 HB VAL A 26 1.117 11.670 5.617 1.00 0.00 H new ATOM 0 HG11 VAL A 26 0.216 11.188 7.857 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.534 12.633 7.138 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.423 11.092 7.172 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.005 9.345 6.417 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -0.601 9.171 5.670 1.00 0.00 H new ATOM 0 HG23 VAL A 26 0.829 9.446 4.648 1.00 0.00 H new ATOM 310 N ARG A 27 -1.945 13.772 4.900 1.00 0.00 N ATOM 311 CA ARG A 27 -2.100 15.222 4.951 1.00 0.00 C ATOM 312 C ARG A 27 -1.793 15.849 3.595 1.00 0.00 C ATOM 313 O ARG A 27 -1.156 15.230 2.742 1.00 0.00 O ATOM 314 CB ARG A 27 -1.183 15.816 6.024 1.00 0.00 C ATOM 315 CG ARG A 27 -1.910 16.188 7.306 1.00 0.00 C ATOM 316 CD ARG A 27 -1.255 17.378 7.991 1.00 0.00 C ATOM 317 NE ARG A 27 -2.161 18.038 8.928 1.00 0.00 N ATOM 318 CZ ARG A 27 -3.136 18.864 8.558 1.00 0.00 C ATOM 319 NH1 ARG A 27 -3.335 19.136 7.274 1.00 0.00 N ATOM 320 NH2 ARG A 27 -3.916 19.422 9.474 1.00 0.00 N ATOM 0 H ARG A 27 -2.792 13.249 5.121 1.00 0.00 H new ATOM 0 HA ARG A 27 -3.136 15.445 5.206 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.397 15.098 6.257 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.695 16.704 5.622 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.950 16.423 7.081 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.916 15.334 7.984 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.364 17.045 8.523 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -0.928 18.095 7.238 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.039 17.855 9.924 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.739 18.711 6.564 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -4.084 19.770 6.997 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -3.768 19.218 10.462 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.663 20.055 9.190 1.00 0.00 H new ATOM 334 N TYR A 28 -2.250 17.083 3.402 1.00 0.00 N ATOM 335 CA TYR A 28 -2.024 17.795 2.150 1.00 0.00 C ATOM 336 C TYR A 28 -1.260 19.093 2.391 1.00 0.00 C ATOM 337 O TYR A 28 -1.249 19.620 3.504 1.00 0.00 O ATOM 338 CB TYR A 28 -3.357 18.095 1.463 1.00 0.00 C ATOM 339 CG TYR A 28 -3.212 18.548 0.028 1.00 0.00 C ATOM 340 CD1 TYR A 28 -2.406 17.850 -0.862 1.00 0.00 C ATOM 341 CD2 TYR A 28 -3.881 19.673 -0.437 1.00 0.00 C ATOM 342 CE1 TYR A 28 -2.271 18.260 -2.175 1.00 0.00 C ATOM 343 CE2 TYR A 28 -3.751 20.090 -1.748 1.00 0.00 C ATOM 344 CZ TYR A 28 -2.945 19.381 -2.613 1.00 0.00 C ATOM 345 OH TYR A 28 -2.812 19.792 -3.919 1.00 0.00 O ATOM 0 H TYR A 28 -2.779 17.610 4.097 1.00 0.00 H new ATOM 0 HA TYR A 28 -1.424 17.157 1.502 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.980 17.201 1.491 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -3.881 18.866 2.027 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.876 16.972 -0.522 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -4.513 20.231 0.237 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.641 17.705 -2.855 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -4.278 20.967 -2.093 1.00 0.00 H new ATOM 0 HH TYR A 28 -3.353 20.596 -4.066 1.00 0.00 H new ATOM 355 N GLY A 29 -0.620 19.601 1.343 1.00 0.00 N ATOM 356 CA GLY A 29 0.138 20.833 1.463 1.00 0.00 C ATOM 357 C GLY A 29 1.378 20.837 0.592 1.00 0.00 C ATOM 358 O GLY A 29 1.289 20.689 -0.628 1.00 0.00 O ATOM 0 H GLY A 29 -0.613 19.182 0.413 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.497 21.675 1.189 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.428 20.978 2.504 1.00 0.00 H new ATOM 362 N ASP A 30 2.538 21.007 1.217 1.00 0.00 N ATOM 363 CA ASP A 30 3.802 21.030 0.492 1.00 0.00 C ATOM 364 C ASP A 30 4.654 19.815 0.844 1.00 0.00 C ATOM 365 O ASP A 30 4.275 19.003 1.688 1.00 0.00 O ATOM 366 CB ASP A 30 4.571 22.315 0.805 1.00 0.00 C ATOM 367 CG ASP A 30 4.187 23.458 -0.114 1.00 0.00 C ATOM 368 OD1 ASP A 30 4.146 23.243 -1.343 1.00 0.00 O ATOM 369 OD2 ASP A 30 3.928 24.568 0.396 1.00 0.00 O ATOM 0 H ASP A 30 2.629 21.131 2.225 1.00 0.00 H new ATOM 0 HA ASP A 30 3.580 20.999 -0.575 1.00 0.00 H new ATOM 0 HB2 ASP A 30 4.383 22.605 1.839 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.641 22.125 0.717 1.00 0.00 H new ATOM 374 N SER A 31 5.807 19.698 0.194 1.00 0.00 N ATOM 375 CA SER A 31 6.716 18.582 0.439 1.00 0.00 C ATOM 376 C SER A 31 6.064 17.257 0.058 1.00 0.00 C ATOM 377 O SER A 31 5.001 16.905 0.571 1.00 0.00 O ATOM 378 CB SER A 31 7.139 18.553 1.908 1.00 0.00 C ATOM 379 OG SER A 31 6.992 19.828 2.507 1.00 0.00 O ATOM 0 H SER A 31 6.135 20.362 -0.507 1.00 0.00 H new ATOM 0 HA SER A 31 7.601 18.723 -0.182 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.537 17.822 2.448 1.00 0.00 H new ATOM 0 HB3 SER A 31 8.177 18.230 1.984 1.00 0.00 H new ATOM 0 HG SER A 31 7.267 19.782 3.446 1.00 0.00 H new ATOM 385 N LYS A 32 6.708 16.524 -0.845 1.00 0.00 N ATOM 386 CA LYS A 32 6.191 15.237 -1.295 1.00 0.00 C ATOM 387 C LYS A 32 6.352 14.176 -0.212 1.00 0.00 C ATOM 388 O LYS A 32 7.444 13.648 -0.002 1.00 0.00 O ATOM 389 CB LYS A 32 6.911 14.792 -2.570 1.00 0.00 C ATOM 390 CG LYS A 32 6.244 15.279 -3.846 1.00 0.00 C ATOM 391 CD LYS A 32 6.369 16.787 -4.001 1.00 0.00 C ATOM 392 CE LYS A 32 6.562 17.184 -5.455 1.00 0.00 C ATOM 393 NZ LYS A 32 5.882 18.469 -5.776 1.00 0.00 N ATOM 0 H LYS A 32 7.589 16.800 -1.279 1.00 0.00 H new ATOM 0 HA LYS A 32 5.128 15.356 -1.507 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.938 15.157 -2.544 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.961 13.703 -2.588 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.697 14.785 -4.706 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.191 14.999 -3.836 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.475 17.270 -3.607 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.212 17.146 -3.410 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.627 17.274 -5.668 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.173 16.397 -6.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.038 18.704 -6.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.862 18.376 -5.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.271 19.226 -5.178 1.00 0.00 H new ATOM 407 N ASN A 33 5.256 13.868 0.474 1.00 0.00 N ATOM 408 CA ASN A 33 5.273 12.869 1.537 1.00 0.00 C ATOM 409 C ASN A 33 4.224 11.789 1.285 1.00 0.00 C ATOM 410 O ASN A 33 3.233 11.691 2.007 1.00 0.00 O ATOM 411 CB ASN A 33 5.026 13.532 2.893 1.00 0.00 C ATOM 412 CG ASN A 33 3.762 14.368 2.905 1.00 0.00 C ATOM 413 OD1 ASN A 33 3.513 15.153 1.990 1.00 0.00 O ATOM 414 ND2 ASN A 33 2.954 14.204 3.946 1.00 0.00 N ATOM 0 H ASN A 33 4.344 14.296 0.313 1.00 0.00 H new ATOM 0 HA ASN A 33 6.257 12.399 1.545 1.00 0.00 H new ATOM 0 HB2 ASN A 33 4.958 12.764 3.663 1.00 0.00 H new ATOM 0 HB3 ASN A 33 5.878 14.163 3.147 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.088 14.740 4.009 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.199 13.542 4.683 1.00 0.00 H new ATOM 421 N VAL A 34 4.452 10.981 0.254 1.00 0.00 N ATOM 422 CA VAL A 34 3.528 9.908 -0.093 1.00 0.00 C ATOM 423 C VAL A 34 4.008 8.570 0.457 1.00 0.00 C ATOM 424 O VAL A 34 5.143 8.448 0.918 1.00 0.00 O ATOM 425 CB VAL A 34 3.352 9.789 -1.618 1.00 0.00 C ATOM 426 CG1 VAL A 34 2.644 11.017 -2.172 1.00 0.00 C ATOM 427 CG2 VAL A 34 4.700 9.586 -2.298 1.00 0.00 C ATOM 0 H VAL A 34 5.268 11.049 -0.355 1.00 0.00 H new ATOM 0 HA VAL A 34 2.568 10.160 0.358 1.00 0.00 H new ATOM 0 HB VAL A 34 2.732 8.917 -1.827 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.529 10.915 -3.251 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.661 11.110 -1.709 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.234 11.907 -1.953 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.555 9.504 -3.375 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.348 10.436 -2.082 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.163 8.673 -1.924 1.00 0.00 H new ATOM 437 N ARG A 35 3.137 7.568 0.406 1.00 0.00 N ATOM 438 CA ARG A 35 3.472 6.238 0.900 1.00 0.00 C ATOM 439 C ARG A 35 3.168 5.174 -0.149 1.00 0.00 C ATOM 440 O ARG A 35 2.013 4.968 -0.523 1.00 0.00 O ATOM 441 CB ARG A 35 2.698 5.938 2.186 1.00 0.00 C ATOM 442 CG ARG A 35 3.393 4.935 3.093 1.00 0.00 C ATOM 443 CD ARG A 35 4.050 5.619 4.282 1.00 0.00 C ATOM 444 NE ARG A 35 5.256 6.348 3.898 1.00 0.00 N ATOM 445 CZ ARG A 35 6.192 6.738 4.759 1.00 0.00 C ATOM 446 NH1 ARG A 35 6.067 6.470 6.054 1.00 0.00 N ATOM 447 NH2 ARG A 35 7.258 7.397 4.327 1.00 0.00 N ATOM 0 H ARG A 35 2.194 7.652 0.027 1.00 0.00 H new ATOM 0 HA ARG A 35 4.541 6.217 1.113 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.547 6.868 2.735 1.00 0.00 H new ATOM 0 HB3 ARG A 35 1.711 5.557 1.926 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.669 4.202 3.448 1.00 0.00 H new ATOM 0 HG3 ARG A 35 4.146 4.390 2.524 1.00 0.00 H new ATOM 0 HD2 ARG A 35 3.341 6.308 4.741 1.00 0.00 H new ATOM 0 HD3 ARG A 35 4.302 4.873 5.035 1.00 0.00 H new ATOM 0 HE ARG A 35 5.388 6.571 2.912 1.00 0.00 H new ATOM 0 HH11 ARG A 35 5.250 5.962 6.393 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.788 6.772 6.709 1.00 0.00 H new ATOM 0 HH21 ARG A 35 7.361 7.605 3.334 1.00 0.00 H new ATOM 0 HH22 ARG A 35 7.975 7.696 4.988 1.00 0.00 H new ATOM 461 N LYS A 36 4.212 4.499 -0.620 1.00 0.00 N ATOM 462 CA LYS A 36 4.057 3.455 -1.626 1.00 0.00 C ATOM 463 C LYS A 36 3.619 2.143 -0.982 1.00 0.00 C ATOM 464 O LYS A 36 3.607 2.015 0.242 1.00 0.00 O ATOM 465 CB LYS A 36 5.370 3.251 -2.385 1.00 0.00 C ATOM 466 CG LYS A 36 5.181 2.982 -3.870 1.00 0.00 C ATOM 467 CD LYS A 36 6.225 2.009 -4.400 1.00 0.00 C ATOM 468 CE LYS A 36 7.142 2.672 -5.418 1.00 0.00 C ATOM 469 NZ LYS A 36 7.657 1.698 -6.420 1.00 0.00 N ATOM 0 H LYS A 36 5.174 4.657 -0.321 1.00 0.00 H new ATOM 0 HA LYS A 36 3.285 3.771 -2.328 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.993 4.137 -2.261 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.911 2.416 -1.939 1.00 0.00 H new ATOM 0 HG2 LYS A 36 4.184 2.577 -4.043 1.00 0.00 H new ATOM 0 HG3 LYS A 36 5.244 3.920 -4.421 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.819 1.624 -3.571 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.727 1.155 -4.859 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.601 3.467 -5.930 1.00 0.00 H new ATOM 0 HE3 LYS A 36 7.981 3.139 -4.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 8.277 2.189 -7.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 8.195 0.952 -5.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 6.858 1.271 -6.931 1.00 0.00 H new ATOM 483 N PHE A 37 3.261 1.171 -1.814 1.00 0.00 N ATOM 484 CA PHE A 37 2.823 -0.131 -1.325 1.00 0.00 C ATOM 485 C PHE A 37 3.082 -1.215 -2.365 1.00 0.00 C ATOM 486 O PHE A 37 2.709 -1.072 -3.530 1.00 0.00 O ATOM 487 CB PHE A 37 1.335 -0.092 -0.971 1.00 0.00 C ATOM 488 CG PHE A 37 1.057 0.462 0.398 1.00 0.00 C ATOM 489 CD1 PHE A 37 1.021 -0.372 1.504 1.00 0.00 C ATOM 490 CD2 PHE A 37 0.833 1.818 0.578 1.00 0.00 C ATOM 491 CE1 PHE A 37 0.766 0.136 2.764 1.00 0.00 C ATOM 492 CE2 PHE A 37 0.578 2.331 1.835 1.00 0.00 C ATOM 493 CZ PHE A 37 0.544 1.488 2.929 1.00 0.00 C ATOM 0 H PHE A 37 3.266 1.260 -2.830 1.00 0.00 H new ATOM 0 HA PHE A 37 3.396 -0.367 -0.428 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.810 0.511 -1.712 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.928 -1.101 -1.035 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.194 -1.431 1.380 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.858 2.481 -0.274 1.00 0.00 H new ATOM 0 HE1 PHE A 37 0.741 -0.524 3.618 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.405 3.389 1.962 1.00 0.00 H new ATOM 0 HZ PHE A 37 0.344 1.887 3.913 1.00 0.00 H new ATOM 503 N ILE A 38 3.722 -2.299 -1.940 1.00 0.00 N ATOM 504 CA ILE A 38 4.028 -3.407 -2.841 1.00 0.00 C ATOM 505 C ILE A 38 3.536 -4.736 -2.273 1.00 0.00 C ATOM 506 O ILE A 38 3.371 -4.882 -1.061 1.00 0.00 O ATOM 507 CB ILE A 38 5.544 -3.500 -3.139 1.00 0.00 C ATOM 508 CG1 ILE A 38 6.298 -4.175 -1.987 1.00 0.00 C ATOM 509 CG2 ILE A 38 6.116 -2.117 -3.410 1.00 0.00 C ATOM 510 CD1 ILE A 38 6.130 -3.477 -0.657 1.00 0.00 C ATOM 0 H ILE A 38 4.039 -2.435 -0.980 1.00 0.00 H new ATOM 0 HA ILE A 38 3.503 -3.205 -3.775 1.00 0.00 H new ATOM 0 HB ILE A 38 5.674 -4.115 -4.029 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.953 -5.205 -1.893 1.00 0.00 H new ATOM 0 HG13 ILE A 38 7.359 -4.216 -2.234 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.183 -2.199 -3.618 1.00 0.00 H new ATOM 0 HG22 ILE A 38 5.611 -1.677 -4.270 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.964 -1.483 -2.537 1.00 0.00 H new ATOM 0 HD11 ILE A 38 6.692 -4.012 0.108 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.502 -2.455 -0.733 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.074 -3.459 -0.386 1.00 0.00 H new ATOM 522 N CYS A 39 3.304 -5.700 -3.157 1.00 0.00 N ATOM 523 CA CYS A 39 2.833 -7.018 -2.747 1.00 0.00 C ATOM 524 C CYS A 39 4.008 -7.952 -2.476 1.00 0.00 C ATOM 525 O CYS A 39 4.730 -8.339 -3.396 1.00 0.00 O ATOM 526 CB CYS A 39 1.926 -7.617 -3.823 1.00 0.00 C ATOM 527 SG CYS A 39 0.661 -6.467 -4.454 1.00 0.00 S ATOM 0 H CYS A 39 3.435 -5.593 -4.163 1.00 0.00 H new ATOM 0 HA CYS A 39 2.262 -6.903 -1.826 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.543 -7.955 -4.656 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.430 -8.498 -3.416 1.00 0.00 H new ATOM 532 N ASP A 40 4.191 -8.312 -1.211 1.00 0.00 N ATOM 533 CA ASP A 40 5.279 -9.201 -0.819 1.00 0.00 C ATOM 534 C ASP A 40 4.743 -10.428 -0.093 1.00 0.00 C ATOM 535 O ASP A 40 3.534 -10.649 -0.029 1.00 0.00 O ATOM 536 CB ASP A 40 6.275 -8.458 0.074 1.00 0.00 C ATOM 537 CG ASP A 40 7.711 -8.846 -0.216 1.00 0.00 C ATOM 538 OD1 ASP A 40 8.118 -8.780 -1.396 1.00 0.00 O ATOM 539 OD2 ASP A 40 8.431 -9.213 0.736 1.00 0.00 O ATOM 0 H ASP A 40 3.600 -8.002 -0.439 1.00 0.00 H new ATOM 0 HA ASP A 40 5.790 -9.532 -1.723 1.00 0.00 H new ATOM 0 HB2 ASP A 40 6.156 -7.384 -0.068 1.00 0.00 H new ATOM 0 HB3 ASP A 40 6.049 -8.668 1.119 1.00 0.00 H new ATOM 544 N ARG A 41 5.655 -11.226 0.450 1.00 0.00 N ATOM 545 CA ARG A 41 5.282 -12.435 1.170 1.00 0.00 C ATOM 546 C ARG A 41 4.538 -13.402 0.261 1.00 0.00 C ATOM 547 O ARG A 41 3.310 -13.461 0.268 1.00 0.00 O ATOM 548 CB ARG A 41 4.419 -12.097 2.380 1.00 0.00 C ATOM 549 CG ARG A 41 5.048 -11.077 3.316 1.00 0.00 C ATOM 550 CD ARG A 41 5.126 -11.598 4.742 1.00 0.00 C ATOM 551 NE ARG A 41 5.385 -10.528 5.702 1.00 0.00 N ATOM 552 CZ ARG A 41 6.585 -9.987 5.903 1.00 0.00 C ATOM 553 NH1 ARG A 41 7.635 -10.411 5.213 1.00 0.00 N ATOM 554 NH2 ARG A 41 6.733 -9.018 6.797 1.00 0.00 N ATOM 0 H ARG A 41 6.660 -11.056 0.404 1.00 0.00 H new ATOM 0 HA ARG A 41 6.200 -12.914 1.512 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.458 -11.715 2.034 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.217 -13.012 2.937 1.00 0.00 H new ATOM 0 HG2 ARG A 41 6.049 -10.828 2.964 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.465 -10.156 3.296 1.00 0.00 H new ATOM 0 HD2 ARG A 41 4.191 -12.096 4.998 1.00 0.00 H new ATOM 0 HD3 ARG A 41 5.915 -12.347 4.812 1.00 0.00 H new ATOM 0 HE ARG A 41 4.601 -10.175 6.250 1.00 0.00 H new ATOM 0 HH11 ARG A 41 7.526 -11.155 4.524 1.00 0.00 H new ATOM 0 HH12 ARG A 41 8.552 -9.993 5.371 1.00 0.00 H new ATOM 0 HH21 ARG A 41 5.928 -8.688 7.330 1.00 0.00 H new ATOM 0 HH22 ARG A 41 7.652 -8.603 6.952 1.00 0.00 H new ATOM 568 N ASP A 42 5.297 -14.159 -0.516 1.00 0.00 N ATOM 569 CA ASP A 42 4.721 -15.134 -1.434 1.00 0.00 C ATOM 570 C ASP A 42 3.910 -16.179 -0.672 1.00 0.00 C ATOM 571 O ASP A 42 2.906 -16.685 -1.172 1.00 0.00 O ATOM 572 CB ASP A 42 5.827 -15.815 -2.246 1.00 0.00 C ATOM 573 CG ASP A 42 5.693 -15.557 -3.734 1.00 0.00 C ATOM 574 OD1 ASP A 42 6.187 -14.509 -4.201 1.00 0.00 O ATOM 575 OD2 ASP A 42 5.096 -16.403 -4.431 1.00 0.00 O ATOM 0 H ASP A 42 6.316 -14.118 -0.530 1.00 0.00 H new ATOM 0 HA ASP A 42 4.053 -14.609 -2.117 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.798 -15.457 -1.904 1.00 0.00 H new ATOM 0 HB3 ASP A 42 5.800 -16.889 -2.062 1.00 0.00 H new ATOM 580 N GLY A 43 4.352 -16.493 0.541 1.00 0.00 N ATOM 581 CA GLY A 43 3.656 -17.473 1.354 1.00 0.00 C ATOM 582 C GLY A 43 2.261 -17.019 1.735 1.00 0.00 C ATOM 583 O GLY A 43 1.270 -17.637 1.344 1.00 0.00 O ATOM 0 H GLY A 43 5.180 -16.086 0.976 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.593 -18.415 0.809 1.00 0.00 H new ATOM 0 HA3 GLY A 43 4.232 -17.666 2.259 1.00 0.00 H new ATOM 587 N GLU A 44 2.181 -15.932 2.497 1.00 0.00 N ATOM 588 CA GLU A 44 0.897 -15.391 2.926 1.00 0.00 C ATOM 589 C GLU A 44 0.262 -14.572 1.808 1.00 0.00 C ATOM 590 O GLU A 44 -0.847 -14.865 1.362 1.00 0.00 O ATOM 591 CB GLU A 44 1.073 -14.526 4.176 1.00 0.00 C ATOM 592 CG GLU A 44 0.887 -15.291 5.476 1.00 0.00 C ATOM 593 CD GLU A 44 2.190 -15.492 6.226 1.00 0.00 C ATOM 594 OE1 GLU A 44 2.887 -14.488 6.485 1.00 0.00 O ATOM 595 OE2 GLU A 44 2.513 -16.653 6.556 1.00 0.00 O ATOM 0 H GLU A 44 2.991 -15.409 2.830 1.00 0.00 H new ATOM 0 HA GLU A 44 0.237 -16.225 3.166 1.00 0.00 H new ATOM 0 HB2 GLU A 44 2.069 -14.083 4.164 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.358 -13.704 4.142 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.185 -14.753 6.113 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.442 -16.263 5.261 1.00 0.00 H new ATOM 602 N GLY A 45 0.977 -13.548 1.353 1.00 0.00 N ATOM 603 CA GLY A 45 0.473 -12.709 0.283 1.00 0.00 C ATOM 604 C GLY A 45 -0.198 -11.447 0.789 1.00 0.00 C ATOM 605 O GLY A 45 -1.426 -11.358 0.809 1.00 0.00 O ATOM 0 H GLY A 45 1.897 -13.285 1.707 1.00 0.00 H new ATOM 0 HA2 GLY A 45 1.297 -12.437 -0.377 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.239 -13.279 -0.314 1.00 0.00 H new ATOM 609 N VAL A 46 0.604 -10.468 1.192 1.00 0.00 N ATOM 610 CA VAL A 46 0.065 -9.210 1.692 1.00 0.00 C ATOM 611 C VAL A 46 0.811 -8.012 1.114 1.00 0.00 C ATOM 612 O VAL A 46 1.994 -8.101 0.782 1.00 0.00 O ATOM 613 CB VAL A 46 0.115 -9.137 3.230 1.00 0.00 C ATOM 614 CG1 VAL A 46 -0.782 -8.019 3.740 1.00 0.00 C ATOM 615 CG2 VAL A 46 -0.285 -10.470 3.845 1.00 0.00 C ATOM 0 H VAL A 46 1.623 -10.521 1.182 1.00 0.00 H new ATOM 0 HA VAL A 46 -0.976 -9.174 1.370 1.00 0.00 H new ATOM 0 HB VAL A 46 1.140 -8.919 3.530 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -0.734 -7.982 4.828 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -0.446 -7.067 3.330 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -1.810 -8.206 3.428 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -0.243 -10.397 4.932 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -1.300 -10.723 3.537 1.00 0.00 H new ATOM 0 HG23 VAL A 46 0.401 -11.247 3.507 1.00 0.00 H new ATOM 625 N CYS A 47 0.109 -6.890 1.004 1.00 0.00 N ATOM 626 CA CYS A 47 0.689 -5.663 0.475 1.00 0.00 C ATOM 627 C CYS A 47 1.019 -4.699 1.607 1.00 0.00 C ATOM 628 O CYS A 47 0.123 -4.213 2.301 1.00 0.00 O ATOM 629 CB CYS A 47 -0.279 -5.001 -0.508 1.00 0.00 C ATOM 630 SG CYS A 47 0.521 -3.907 -1.725 1.00 0.00 S ATOM 0 H CYS A 47 -0.870 -6.806 1.277 1.00 0.00 H new ATOM 0 HA CYS A 47 1.610 -5.916 -0.050 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -0.826 -5.779 -1.040 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.012 -4.424 0.055 1.00 0.00 H new ATOM 635 N VAL A 48 2.310 -4.434 1.794 1.00 0.00 N ATOM 636 CA VAL A 48 2.766 -3.534 2.848 1.00 0.00 C ATOM 637 C VAL A 48 3.351 -2.249 2.266 1.00 0.00 C ATOM 638 O VAL A 48 3.692 -2.190 1.085 1.00 0.00 O ATOM 639 CB VAL A 48 3.828 -4.209 3.736 1.00 0.00 C ATOM 640 CG1 VAL A 48 3.186 -5.254 4.635 1.00 0.00 C ATOM 641 CG2 VAL A 48 4.922 -4.828 2.881 1.00 0.00 C ATOM 0 H VAL A 48 3.059 -4.831 1.227 1.00 0.00 H new ATOM 0 HA VAL A 48 1.893 -3.289 3.453 1.00 0.00 H new ATOM 0 HB VAL A 48 4.282 -3.448 4.371 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.952 -5.720 5.255 1.00 0.00 H new ATOM 0 HG12 VAL A 48 2.442 -4.777 5.274 1.00 0.00 H new ATOM 0 HG13 VAL A 48 2.703 -6.015 4.021 1.00 0.00 H new ATOM 0 HG21 VAL A 48 5.664 -5.300 3.525 1.00 0.00 H new ATOM 0 HG22 VAL A 48 4.487 -5.577 2.219 1.00 0.00 H new ATOM 0 HG23 VAL A 48 5.401 -4.051 2.285 1.00 0.00 H new ATOM 651 N PRO A 49 3.474 -1.194 3.093 1.00 0.00 N ATOM 652 CA PRO A 49 4.020 0.095 2.655 1.00 0.00 C ATOM 653 C PRO A 49 5.393 -0.044 2.008 1.00 0.00 C ATOM 654 O PRO A 49 6.098 -1.029 2.227 1.00 0.00 O ATOM 655 CB PRO A 49 4.126 0.902 3.952 1.00 0.00 C ATOM 656 CG PRO A 49 3.129 0.283 4.871 1.00 0.00 C ATOM 657 CD PRO A 49 3.089 -1.177 4.517 1.00 0.00 C ATOM 0 HA PRO A 49 3.391 0.561 1.896 1.00 0.00 H new ATOM 0 HB2 PRO A 49 5.132 0.851 4.368 1.00 0.00 H new ATOM 0 HB3 PRO A 49 3.905 1.956 3.781 1.00 0.00 H new ATOM 0 HG2 PRO A 49 3.418 0.424 5.912 1.00 0.00 H new ATOM 0 HG3 PRO A 49 2.148 0.741 4.748 1.00 0.00 H new ATOM 0 HD2 PRO A 49 3.781 -1.758 5.127 1.00 0.00 H new ATOM 0 HD3 PRO A 49 2.096 -1.601 4.670 1.00 0.00 H new ATOM 665 N PHE A 50 5.767 0.952 1.210 1.00 0.00 N ATOM 666 CA PHE A 50 7.056 0.946 0.530 1.00 0.00 C ATOM 667 C PHE A 50 7.503 2.366 0.198 1.00 0.00 C ATOM 668 O PHE A 50 6.762 3.326 0.408 1.00 0.00 O ATOM 669 CB PHE A 50 6.979 0.108 -0.747 1.00 0.00 C ATOM 670 CG PHE A 50 8.137 -0.833 -0.918 1.00 0.00 C ATOM 671 CD1 PHE A 50 8.581 -1.607 0.143 1.00 0.00 C ATOM 672 CD2 PHE A 50 8.781 -0.944 -2.139 1.00 0.00 C ATOM 673 CE1 PHE A 50 9.646 -2.473 -0.012 1.00 0.00 C ATOM 674 CE2 PHE A 50 9.847 -1.810 -2.301 1.00 0.00 C ATOM 675 CZ PHE A 50 10.280 -2.575 -1.236 1.00 0.00 C ATOM 0 H PHE A 50 5.194 1.774 1.019 1.00 0.00 H new ATOM 0 HA PHE A 50 7.791 0.502 1.201 1.00 0.00 H new ATOM 0 HB2 PHE A 50 6.053 -0.466 -0.740 1.00 0.00 H new ATOM 0 HB3 PHE A 50 6.933 0.775 -1.608 1.00 0.00 H new ATOM 0 HD1 PHE A 50 8.089 -1.532 1.101 1.00 0.00 H new ATOM 0 HD2 PHE A 50 8.447 -0.347 -2.975 1.00 0.00 H new ATOM 0 HE1 PHE A 50 9.983 -3.070 0.823 1.00 0.00 H new ATOM 0 HE2 PHE A 50 10.340 -1.888 -3.259 1.00 0.00 H new ATOM 0 HZ PHE A 50 11.113 -3.252 -1.359 1.00 0.00 H new ATOM 685 N ASP A 51 8.720 2.491 -0.324 1.00 0.00 N ATOM 686 CA ASP A 51 9.266 3.792 -0.689 1.00 0.00 C ATOM 687 C ASP A 51 9.339 4.713 0.527 1.00 0.00 C ATOM 688 O ASP A 51 8.810 5.825 0.510 1.00 0.00 O ATOM 689 CB ASP A 51 8.414 4.436 -1.785 1.00 0.00 C ATOM 690 CG ASP A 51 9.237 5.292 -2.728 1.00 0.00 C ATOM 691 OD1 ASP A 51 10.051 6.102 -2.237 1.00 0.00 O ATOM 692 OD2 ASP A 51 9.068 5.151 -3.957 1.00 0.00 O ATOM 0 H ASP A 51 9.346 1.706 -0.503 1.00 0.00 H new ATOM 0 HA ASP A 51 10.277 3.642 -1.067 1.00 0.00 H new ATOM 0 HB2 ASP A 51 7.909 3.656 -2.354 1.00 0.00 H new ATOM 0 HB3 ASP A 51 7.638 5.049 -1.326 1.00 0.00 H new ATOM 697 N GLY A 52 9.999 4.243 1.580 1.00 0.00 N ATOM 698 CA GLY A 52 10.128 5.036 2.788 1.00 0.00 C ATOM 699 C GLY A 52 11.175 6.124 2.658 1.00 0.00 C ATOM 700 O GLY A 52 10.846 7.309 2.599 1.00 0.00 O ATOM 0 H GLY A 52 10.447 3.327 1.618 1.00 0.00 H new ATOM 0 HA2 GLY A 52 9.166 5.489 3.026 1.00 0.00 H new ATOM 0 HA3 GLY A 52 10.388 4.383 3.621 1.00 0.00 H new TER 704 GLY A 52