USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 338 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 GLN : amide:sc= -0.502 X(o=-2.1,f=-2.5) USER MOD Set 1.2: A 12 SER OG : rot 180:sc= 0.43 USER MOD Set 1.3: A 15 GLN : amide:sc= -2.02 K(o=-2.1,f=-7!) USER MOD Single : A 1 GLY N :NH3+ 170:sc= 0 (180deg=-0.161) USER MOD Single : A 8 THR OG1 : rot -160:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.0448 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.449 K(o=-0.45,f=-5.1!) USER MOD Single : A 19 TYR OH : rot -155:sc= 0.455 USER MOD Single : A 21 ASN : amide:sc= -0.663 K(o=-0.66,f=0) USER MOD Single : B 1 PHE N :NH3+ -163:sc= -0.419 (180deg=-0.849) USER MOD Single : B 3 ASN : amide:sc= -0.225 K(o=-0.23,f=-1.6!) USER MOD Single : B 4 GLN : amide:sc= 0.431 X(o=0.43,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -2.31 K(o=-2.3,f=-5.3!) USER MOD Single : B 9 SER OG : rot 180:sc= -0.0126 USER MOD Single : B 10 HIS : no HE2:sc= 0.332 K(o=0.33,f=-3.4!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.384 -6.336 0.982 1.00 0.00 N ATOM 2 CA GLY A 1 7.445 -7.326 1.584 1.00 0.00 C ATOM 3 C GLY A 1 6.400 -6.685 2.510 1.00 0.00 C ATOM 4 O GLY A 1 6.342 -6.994 3.684 1.00 0.00 O ATOM 0 H1 GLY A 1 9.162 -6.839 0.508 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.875 -5.752 0.288 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.771 -5.726 1.730 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.933 -7.863 0.786 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.017 -8.063 2.148 1.00 0.00 H new ATOM 10 N ILE A 2 5.610 -5.804 1.945 1.00 0.00 N ATOM 11 CA ILE A 2 4.534 -5.095 2.718 1.00 0.00 C ATOM 12 C ILE A 2 3.230 -5.706 2.188 1.00 0.00 C ATOM 13 O ILE A 2 2.413 -5.030 1.597 1.00 0.00 O ATOM 14 CB ILE A 2 4.585 -3.543 2.442 1.00 0.00 C ATOM 15 CG1 ILE A 2 5.991 -2.970 2.756 1.00 0.00 C ATOM 16 CG2 ILE A 2 3.558 -2.831 3.372 1.00 0.00 C ATOM 17 CD1 ILE A 2 6.834 -2.950 1.478 1.00 0.00 C ATOM 0 H ILE A 2 5.665 -5.540 0.961 1.00 0.00 H new ATOM 0 HA ILE A 2 4.640 -5.214 3.796 1.00 0.00 H new ATOM 0 HB ILE A 2 4.353 -3.373 1.391 1.00 0.00 H new ATOM 0 HG12 ILE A 2 5.902 -1.962 3.161 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.481 -3.577 3.517 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.585 -1.757 3.189 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.557 -3.209 3.165 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.812 -3.028 4.413 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.822 -2.547 1.700 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.934 -3.965 1.092 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.347 -2.324 0.730 1.00 0.00 H new ATOM 29 N VAL A 3 3.093 -6.986 2.417 1.00 0.00 N ATOM 30 CA VAL A 3 1.884 -7.738 1.960 1.00 0.00 C ATOM 31 C VAL A 3 0.957 -8.161 3.098 1.00 0.00 C ATOM 32 O VAL A 3 -0.230 -7.904 3.031 1.00 0.00 O ATOM 33 CB VAL A 3 2.400 -8.949 1.136 1.00 0.00 C ATOM 34 CG1 VAL A 3 3.408 -9.814 1.935 1.00 0.00 C ATOM 35 CG2 VAL A 3 1.224 -9.838 0.648 1.00 0.00 C ATOM 0 H VAL A 3 3.781 -7.554 2.911 1.00 0.00 H new ATOM 0 HA VAL A 3 1.257 -7.088 1.350 1.00 0.00 H new ATOM 0 HB VAL A 3 2.919 -8.535 0.272 1.00 0.00 H new ATOM 0 HG11 VAL A 3 3.741 -10.648 1.318 1.00 0.00 H new ATOM 0 HG12 VAL A 3 4.267 -9.205 2.216 1.00 0.00 H new ATOM 0 HG13 VAL A 3 2.926 -10.198 2.834 1.00 0.00 H new ATOM 0 HG21 VAL A 3 1.616 -10.678 0.074 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.671 -10.214 1.509 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.558 -9.248 0.018 1.00 0.00 H new ATOM 45 N GLU A 4 1.505 -8.787 4.112 1.00 0.00 N ATOM 46 CA GLU A 4 0.619 -9.217 5.241 1.00 0.00 C ATOM 47 C GLU A 4 0.462 -8.084 6.261 1.00 0.00 C ATOM 48 O GLU A 4 0.296 -8.314 7.443 1.00 0.00 O ATOM 49 CB GLU A 4 1.240 -10.467 5.914 1.00 0.00 C ATOM 50 CG GLU A 4 2.660 -10.157 6.477 1.00 0.00 C ATOM 51 CD GLU A 4 3.309 -11.411 7.110 1.00 0.00 C ATOM 52 OE1 GLU A 4 2.584 -12.184 7.723 1.00 0.00 O ATOM 53 OE2 GLU A 4 4.513 -11.523 6.946 1.00 0.00 O ATOM 0 H GLU A 4 2.495 -9.014 4.208 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.371 -9.461 4.856 1.00 0.00 H new ATOM 0 HB2 GLU A 4 0.592 -10.808 6.722 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.302 -11.280 5.190 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.296 -9.783 5.675 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.591 -9.366 7.224 1.00 0.00 H new ATOM 60 N GLN A 5 0.528 -6.881 5.747 1.00 0.00 N ATOM 61 CA GLN A 5 0.384 -5.669 6.601 1.00 0.00 C ATOM 62 C GLN A 5 -0.956 -5.026 6.227 1.00 0.00 C ATOM 63 O GLN A 5 -1.762 -4.705 7.078 1.00 0.00 O ATOM 64 CB GLN A 5 1.563 -4.695 6.321 1.00 0.00 C ATOM 65 CG GLN A 5 1.627 -3.661 7.463 1.00 0.00 C ATOM 66 CD GLN A 5 1.815 -4.433 8.785 1.00 0.00 C ATOM 67 OE1 GLN A 5 2.873 -4.958 9.070 1.00 0.00 O ATOM 68 NE2 GLN A 5 0.802 -4.533 9.607 1.00 0.00 N ATOM 0 H GLN A 5 0.678 -6.688 4.757 1.00 0.00 H new ATOM 0 HA GLN A 5 0.405 -5.916 7.662 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.501 -5.246 6.256 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.421 -4.193 5.364 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.453 -2.967 7.305 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.713 -3.068 7.493 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.089 -4.095 9.374 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.903 -5.049 10.481 1.00 0.00 H new ATOM 77 N CYS A 6 -1.123 -4.878 4.935 1.00 0.00 N ATOM 78 CA CYS A 6 -2.343 -4.275 4.329 1.00 0.00 C ATOM 79 C CYS A 6 -3.345 -5.252 3.702 1.00 0.00 C ATOM 80 O CYS A 6 -4.407 -4.807 3.318 1.00 0.00 O ATOM 81 CB CYS A 6 -1.860 -3.246 3.299 1.00 0.00 C ATOM 82 SG CYS A 6 -0.982 -1.816 3.983 1.00 0.00 S ATOM 0 H CYS A 6 -0.426 -5.166 4.248 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.921 -3.829 5.139 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.203 -3.749 2.589 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.722 -2.887 2.737 1.00 0.00 H new ATOM 87 N CYS A 7 -3.040 -6.524 3.593 1.00 0.00 N ATOM 88 CA CYS A 7 -4.030 -7.477 2.997 1.00 0.00 C ATOM 89 C CYS A 7 -4.461 -8.405 4.128 1.00 0.00 C ATOM 90 O CYS A 7 -5.345 -9.229 3.984 1.00 0.00 O ATOM 91 CB CYS A 7 -3.413 -8.294 1.867 1.00 0.00 C ATOM 92 SG CYS A 7 -4.511 -9.637 1.347 1.00 0.00 S ATOM 0 H CYS A 7 -2.157 -6.940 3.888 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.871 -6.931 2.569 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.204 -7.643 1.018 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.459 -8.708 2.194 1.00 0.00 H new ATOM 97 N THR A 8 -3.799 -8.212 5.241 1.00 0.00 N ATOM 98 CA THR A 8 -4.052 -8.993 6.472 1.00 0.00 C ATOM 99 C THR A 8 -4.962 -8.129 7.360 1.00 0.00 C ATOM 100 O THR A 8 -5.859 -8.621 8.014 1.00 0.00 O ATOM 101 CB THR A 8 -2.685 -9.284 7.144 1.00 0.00 C ATOM 102 OG1 THR A 8 -2.262 -10.511 6.572 1.00 0.00 O ATOM 103 CG2 THR A 8 -2.764 -9.518 8.666 1.00 0.00 C ATOM 0 H THR A 8 -3.064 -7.512 5.341 1.00 0.00 H new ATOM 0 HA THR A 8 -4.540 -9.949 6.282 1.00 0.00 H new ATOM 0 HB THR A 8 -2.029 -8.427 6.989 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.587 -10.925 7.149 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.765 -9.714 9.056 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.175 -8.632 9.150 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.408 -10.374 8.870 1.00 0.00 H new ATOM 111 N SER A 9 -4.669 -6.854 7.339 1.00 0.00 N ATOM 112 CA SER A 9 -5.406 -5.807 8.110 1.00 0.00 C ATOM 113 C SER A 9 -5.702 -4.692 7.103 1.00 0.00 C ATOM 114 O SER A 9 -5.374 -4.784 5.932 1.00 0.00 O ATOM 115 CB SER A 9 -4.487 -5.320 9.265 1.00 0.00 C ATOM 116 OG SER A 9 -5.140 -4.215 9.881 1.00 0.00 O ATOM 0 H SER A 9 -3.901 -6.476 6.784 1.00 0.00 H new ATOM 0 HA SER A 9 -6.334 -6.162 8.558 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.319 -6.119 9.987 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.510 -5.026 8.882 1.00 0.00 H new ATOM 0 HG SER A 9 -4.589 -3.880 10.619 1.00 0.00 H new ATOM 122 N ILE A 10 -6.321 -3.666 7.616 1.00 0.00 N ATOM 123 CA ILE A 10 -6.691 -2.485 6.792 1.00 0.00 C ATOM 124 C ILE A 10 -5.399 -1.684 6.651 1.00 0.00 C ATOM 125 O ILE A 10 -5.158 -1.058 5.639 1.00 0.00 O ATOM 126 CB ILE A 10 -7.787 -1.689 7.552 1.00 0.00 C ATOM 127 CG1 ILE A 10 -9.048 -2.586 7.828 1.00 0.00 C ATOM 128 CG2 ILE A 10 -8.173 -0.417 6.785 1.00 0.00 C ATOM 129 CD1 ILE A 10 -9.516 -3.319 6.570 1.00 0.00 C ATOM 0 H ILE A 10 -6.592 -3.597 8.597 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.093 -2.736 5.810 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.375 -1.388 8.515 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.812 -3.313 8.605 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -9.859 -1.965 8.208 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -8.942 0.122 7.338 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.295 0.219 6.670 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -8.556 -0.688 5.801 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -10.389 -3.927 6.807 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -9.778 -2.592 5.801 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.715 -3.962 6.204 1.00 0.00 H new ATOM 141 N CYS A 11 -4.619 -1.749 7.703 1.00 0.00 N ATOM 142 CA CYS A 11 -3.296 -1.052 7.801 1.00 0.00 C ATOM 143 C CYS A 11 -3.505 0.468 7.782 1.00 0.00 C ATOM 144 O CYS A 11 -4.614 0.937 7.611 1.00 0.00 O ATOM 145 CB CYS A 11 -2.406 -1.563 6.615 1.00 0.00 C ATOM 146 SG CYS A 11 -2.430 -0.805 4.973 1.00 0.00 S ATOM 0 H CYS A 11 -4.859 -2.283 8.538 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.788 -1.277 8.739 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.373 -1.520 6.961 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.651 -2.616 6.474 1.00 0.00 H new ATOM 151 N SER A 12 -2.438 1.198 7.956 1.00 0.00 N ATOM 152 CA SER A 12 -2.519 2.693 7.966 1.00 0.00 C ATOM 153 C SER A 12 -1.783 3.346 6.787 1.00 0.00 C ATOM 154 O SER A 12 -1.473 2.710 5.800 1.00 0.00 O ATOM 155 CB SER A 12 -1.925 3.171 9.299 1.00 0.00 C ATOM 156 OG SER A 12 -0.526 2.954 9.163 1.00 0.00 O ATOM 0 H SER A 12 -1.500 0.821 8.094 1.00 0.00 H new ATOM 0 HA SER A 12 -3.562 2.990 7.860 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.148 4.223 9.479 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.334 2.610 10.140 1.00 0.00 H new ATOM 0 HG SER A 12 -0.070 3.239 9.982 1.00 0.00 H new ATOM 162 N LEU A 13 -1.538 4.622 6.969 1.00 0.00 N ATOM 163 CA LEU A 13 -0.832 5.458 5.954 1.00 0.00 C ATOM 164 C LEU A 13 0.675 5.448 6.174 1.00 0.00 C ATOM 165 O LEU A 13 1.390 6.165 5.510 1.00 0.00 O ATOM 166 CB LEU A 13 -1.377 6.895 6.046 1.00 0.00 C ATOM 167 CG LEU A 13 -1.621 7.418 7.509 1.00 0.00 C ATOM 168 CD1 LEU A 13 -0.297 7.607 8.305 1.00 0.00 C ATOM 169 CD2 LEU A 13 -2.389 8.756 7.437 1.00 0.00 C ATOM 0 H LEU A 13 -1.809 5.132 7.809 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.014 5.046 4.961 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.677 7.566 5.548 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.316 6.948 5.495 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.204 6.667 8.042 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.524 7.969 9.308 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.226 6.653 8.374 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.336 8.331 7.792 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.565 9.129 8.446 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.801 9.484 6.878 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.345 8.601 6.936 1.00 0.00 H new ATOM 181 N TYR A 14 1.075 4.625 7.105 1.00 0.00 N ATOM 182 CA TYR A 14 2.505 4.412 7.509 1.00 0.00 C ATOM 183 C TYR A 14 2.760 3.055 6.857 1.00 0.00 C ATOM 184 O TYR A 14 3.743 2.845 6.175 1.00 0.00 O ATOM 185 CB TYR A 14 2.617 4.297 9.026 1.00 0.00 C ATOM 186 CG TYR A 14 4.101 4.179 9.393 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.959 5.229 9.134 1.00 0.00 C ATOM 188 CD2 TYR A 14 4.606 3.032 9.977 1.00 0.00 C ATOM 189 CE1 TYR A 14 6.299 5.134 9.452 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.949 2.938 10.295 1.00 0.00 C ATOM 191 CZ TYR A 14 6.804 3.991 10.033 1.00 0.00 C ATOM 192 OH TYR A 14 8.145 3.909 10.349 1.00 0.00 O ATOM 0 H TYR A 14 0.423 4.051 7.640 1.00 0.00 H new ATOM 0 HA TYR A 14 3.193 5.207 7.221 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.176 5.170 9.506 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.068 3.426 9.382 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.579 6.132 8.679 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.947 2.203 10.187 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.958 5.964 9.243 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.331 2.036 10.751 1.00 0.00 H new ATOM 0 HH TYR A 14 8.333 3.036 10.753 1.00 0.00 H new ATOM 202 N GLN A 15 1.823 2.175 7.120 1.00 0.00 N ATOM 203 CA GLN A 15 1.889 0.797 6.553 1.00 0.00 C ATOM 204 C GLN A 15 1.802 1.025 5.037 1.00 0.00 C ATOM 205 O GLN A 15 2.323 0.248 4.261 1.00 0.00 O ATOM 206 CB GLN A 15 0.701 -0.025 7.104 1.00 0.00 C ATOM 207 CG GLN A 15 0.923 -0.141 8.634 1.00 0.00 C ATOM 208 CD GLN A 15 -0.230 -0.839 9.370 1.00 0.00 C ATOM 209 OE1 GLN A 15 -0.454 -2.027 9.267 1.00 0.00 O ATOM 210 NE2 GLN A 15 -0.986 -0.100 10.132 1.00 0.00 N ATOM 0 H GLN A 15 1.010 2.357 7.708 1.00 0.00 H new ATOM 0 HA GLN A 15 2.788 0.238 6.812 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.247 0.467 6.885 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.663 -1.011 6.641 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.846 -0.690 8.818 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.057 0.857 9.050 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.800 0.899 10.220 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.764 -0.521 10.640 1.00 0.00 H new ATOM 219 N LEU A 16 1.127 2.095 4.676 1.00 0.00 N ATOM 220 CA LEU A 16 0.982 2.444 3.234 1.00 0.00 C ATOM 221 C LEU A 16 1.789 3.731 2.930 1.00 0.00 C ATOM 222 O LEU A 16 1.439 4.534 2.087 1.00 0.00 O ATOM 223 CB LEU A 16 -0.572 2.555 2.949 1.00 0.00 C ATOM 224 CG LEU A 16 -0.980 2.576 1.418 1.00 0.00 C ATOM 225 CD1 LEU A 16 -0.197 1.527 0.592 1.00 0.00 C ATOM 226 CD2 LEU A 16 -2.484 2.186 1.288 1.00 0.00 C ATOM 0 H LEU A 16 0.672 2.739 5.323 1.00 0.00 H new ATOM 0 HA LEU A 16 1.393 1.689 2.564 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.074 1.715 3.430 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.947 3.463 3.420 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.766 3.578 1.046 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.510 1.578 -0.451 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.871 1.733 0.661 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.400 0.530 0.983 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.773 2.198 0.237 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.637 1.187 1.695 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.094 2.900 1.841 1.00 0.00 H new ATOM 238 N GLU A 17 2.870 3.858 3.667 1.00 0.00 N ATOM 239 CA GLU A 17 3.835 5.003 3.559 1.00 0.00 C ATOM 240 C GLU A 17 5.081 4.355 2.944 1.00 0.00 C ATOM 241 O GLU A 17 5.534 4.686 1.869 1.00 0.00 O ATOM 242 CB GLU A 17 4.293 5.590 4.941 1.00 0.00 C ATOM 243 CG GLU A 17 5.469 6.560 4.770 1.00 0.00 C ATOM 244 CD GLU A 17 6.367 6.535 6.009 1.00 0.00 C ATOM 245 OE1 GLU A 17 5.988 7.159 6.984 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.392 5.881 5.903 1.00 0.00 O ATOM 0 H GLU A 17 3.135 3.175 4.377 1.00 0.00 H new ATOM 0 HA GLU A 17 3.371 5.819 3.005 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.458 6.107 5.414 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.583 4.777 5.606 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.048 6.287 3.888 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.094 7.570 4.605 1.00 0.00 H new ATOM 253 N ASN A 18 5.573 3.427 3.719 1.00 0.00 N ATOM 254 CA ASN A 18 6.790 2.613 3.418 1.00 0.00 C ATOM 255 C ASN A 18 7.126 2.213 1.966 1.00 0.00 C ATOM 256 O ASN A 18 8.264 1.868 1.708 1.00 0.00 O ATOM 257 CB ASN A 18 6.724 1.343 4.291 1.00 0.00 C ATOM 258 CG ASN A 18 5.390 0.603 4.143 1.00 0.00 C ATOM 259 OD1 ASN A 18 4.864 0.435 3.061 1.00 0.00 O ATOM 260 ND2 ASN A 18 4.826 0.144 5.227 1.00 0.00 N ATOM 0 H ASN A 18 5.147 3.185 4.614 1.00 0.00 H new ATOM 0 HA ASN A 18 7.607 3.300 3.640 1.00 0.00 H new ATOM 0 HB2 ASN A 18 7.540 0.674 4.017 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.872 1.615 5.336 1.00 0.00 H new ATOM 0 HD21 ASN A 18 3.940 -0.358 5.168 1.00 0.00 H new ATOM 0 HD22 ASN A 18 5.271 0.287 6.133 1.00 0.00 H new ATOM 267 N TYR A 19 6.181 2.261 1.058 1.00 0.00 N ATOM 268 CA TYR A 19 6.502 1.863 -0.358 1.00 0.00 C ATOM 269 C TYR A 19 7.051 3.045 -1.236 1.00 0.00 C ATOM 270 O TYR A 19 7.559 2.811 -2.320 1.00 0.00 O ATOM 271 CB TYR A 19 5.244 1.332 -1.097 1.00 0.00 C ATOM 272 CG TYR A 19 4.284 0.310 -0.410 1.00 0.00 C ATOM 273 CD1 TYR A 19 3.346 0.718 0.520 1.00 0.00 C ATOM 274 CD2 TYR A 19 4.283 -1.037 -0.764 1.00 0.00 C ATOM 275 CE1 TYR A 19 2.448 -0.194 1.050 1.00 0.00 C ATOM 276 CE2 TYR A 19 3.382 -1.929 -0.231 1.00 0.00 C ATOM 277 CZ TYR A 19 2.453 -1.509 0.681 1.00 0.00 C ATOM 278 OH TYR A 19 1.509 -2.361 1.216 1.00 0.00 O ATOM 0 H TYR A 19 5.218 2.552 1.226 1.00 0.00 H new ATOM 0 HA TYR A 19 7.269 1.096 -0.251 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.644 2.200 -1.372 1.00 0.00 H new ATOM 0 HB3 TYR A 19 5.587 0.875 -2.025 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.313 1.751 0.834 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.011 -1.392 -1.478 1.00 0.00 H new ATOM 0 HE1 TYR A 19 1.723 0.144 1.776 1.00 0.00 H new ATOM 0 HE2 TYR A 19 3.408 -2.965 -0.534 1.00 0.00 H new ATOM 0 HH TYR A 19 1.850 -3.280 1.197 1.00 0.00 H new ATOM 288 N CYS A 20 6.934 4.263 -0.748 1.00 0.00 N ATOM 289 CA CYS A 20 7.403 5.502 -1.463 1.00 0.00 C ATOM 290 C CYS A 20 8.889 5.838 -1.213 1.00 0.00 C ATOM 291 O CYS A 20 9.641 5.043 -0.680 1.00 0.00 O ATOM 292 CB CYS A 20 6.527 6.684 -0.996 1.00 0.00 C ATOM 293 SG CYS A 20 4.763 6.671 -1.387 1.00 0.00 S ATOM 0 H CYS A 20 6.512 4.456 0.160 1.00 0.00 H new ATOM 0 HA CYS A 20 7.308 5.319 -2.533 1.00 0.00 H new ATOM 0 HB2 CYS A 20 6.624 6.758 0.087 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.951 7.595 -1.417 1.00 0.00 H new ATOM 298 N ASN A 21 9.237 7.032 -1.631 1.00 0.00 N ATOM 299 CA ASN A 21 10.635 7.555 -1.483 1.00 0.00 C ATOM 300 C ASN A 21 10.644 8.735 -0.497 1.00 0.00 C ATOM 301 O ASN A 21 10.284 9.854 -0.801 1.00 0.00 O ATOM 302 CB ASN A 21 11.135 8.002 -2.881 1.00 0.00 C ATOM 303 CG ASN A 21 12.607 8.446 -2.860 1.00 0.00 C ATOM 304 OD1 ASN A 21 13.016 9.289 -3.635 1.00 0.00 O ATOM 305 ND2 ASN A 21 13.438 7.907 -2.005 1.00 0.00 N ATOM 0 H ASN A 21 8.593 7.683 -2.081 1.00 0.00 H new ATOM 0 HA ASN A 21 11.295 6.782 -1.090 1.00 0.00 H new ATOM 0 HB2 ASN A 21 11.016 7.180 -3.587 1.00 0.00 H new ATOM 0 HB3 ASN A 21 10.515 8.823 -3.241 1.00 0.00 H new ATOM 0 HD21 ASN A 21 14.416 8.195 -1.994 1.00 0.00 H new ATOM 0 HD22 ASN A 21 13.107 7.199 -1.350 1.00 0.00 H new TER 312 ASN A 21 ATOM 313 N PHE B 1 -3.914 5.111 2.698 1.00 0.00 N ATOM 314 CA PHE B 1 -4.671 4.448 3.793 1.00 0.00 C ATOM 315 C PHE B 1 -6.132 4.345 3.378 1.00 0.00 C ATOM 316 O PHE B 1 -6.881 5.302 3.412 1.00 0.00 O ATOM 317 CB PHE B 1 -4.488 5.284 5.052 1.00 0.00 C ATOM 318 CG PHE B 1 -5.476 4.963 6.181 1.00 0.00 C ATOM 319 CD1 PHE B 1 -5.890 3.673 6.469 1.00 0.00 C ATOM 320 CD2 PHE B 1 -5.958 6.010 6.947 1.00 0.00 C ATOM 321 CE1 PHE B 1 -6.770 3.441 7.508 1.00 0.00 C ATOM 322 CE2 PHE B 1 -6.834 5.779 7.981 1.00 0.00 C ATOM 323 CZ PHE B 1 -7.241 4.496 8.264 1.00 0.00 C ATOM 0 H1 PHE B 1 -2.897 4.937 2.824 1.00 0.00 H new ATOM 0 H2 PHE B 1 -4.220 4.726 1.782 1.00 0.00 H new ATOM 0 H3 PHE B 1 -4.095 6.135 2.721 1.00 0.00 H new ATOM 0 HA PHE B 1 -4.311 3.438 3.991 1.00 0.00 H new ATOM 0 HB2 PHE B 1 -3.473 5.141 5.423 1.00 0.00 H new ATOM 0 HB3 PHE B 1 -4.586 6.338 4.790 1.00 0.00 H new ATOM 0 HD1 PHE B 1 -5.524 2.846 5.879 1.00 0.00 H new ATOM 0 HD2 PHE B 1 -5.642 7.020 6.730 1.00 0.00 H new ATOM 0 HE1 PHE B 1 -7.090 2.433 7.729 1.00 0.00 H new ATOM 0 HE2 PHE B 1 -7.203 6.605 8.571 1.00 0.00 H new ATOM 0 HZ PHE B 1 -7.928 4.314 9.077 1.00 0.00 H new ATOM 335 N VAL B 2 -6.473 3.147 3.003 1.00 0.00 N ATOM 336 CA VAL B 2 -7.848 2.826 2.555 1.00 0.00 C ATOM 337 C VAL B 2 -8.492 2.115 3.759 1.00 0.00 C ATOM 338 O VAL B 2 -7.842 1.833 4.748 1.00 0.00 O ATOM 339 CB VAL B 2 -7.767 1.877 1.306 1.00 0.00 C ATOM 340 CG1 VAL B 2 -9.054 1.965 0.438 1.00 0.00 C ATOM 341 CG2 VAL B 2 -6.524 2.138 0.407 1.00 0.00 C ATOM 0 H VAL B 2 -5.832 2.354 2.989 1.00 0.00 H new ATOM 0 HA VAL B 2 -8.426 3.701 2.257 1.00 0.00 H new ATOM 0 HB VAL B 2 -7.669 0.873 1.719 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -8.963 1.295 -0.417 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -9.917 1.674 1.036 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -9.186 2.988 0.085 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -6.533 1.447 -0.436 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -6.552 3.163 0.036 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -5.615 1.988 0.990 1.00 0.00 H new ATOM 351 N ASN B 3 -9.760 1.850 3.614 1.00 0.00 N ATOM 352 CA ASN B 3 -10.553 1.160 4.685 1.00 0.00 C ATOM 353 C ASN B 3 -10.938 -0.255 4.244 1.00 0.00 C ATOM 354 O ASN B 3 -12.034 -0.733 4.470 1.00 0.00 O ATOM 355 CB ASN B 3 -11.827 2.002 4.989 1.00 0.00 C ATOM 356 CG ASN B 3 -12.609 2.364 3.715 1.00 0.00 C ATOM 357 OD1 ASN B 3 -12.857 1.541 2.854 1.00 0.00 O ATOM 358 ND2 ASN B 3 -13.019 3.599 3.566 1.00 0.00 N ATOM 0 H ASN B 3 -10.298 2.086 2.780 1.00 0.00 H new ATOM 0 HA ASN B 3 -9.947 1.074 5.587 1.00 0.00 H new ATOM 0 HB2 ASN B 3 -12.476 1.443 5.664 1.00 0.00 H new ATOM 0 HB3 ASN B 3 -11.539 2.917 5.508 1.00 0.00 H new ATOM 0 HD21 ASN B 3 -13.543 3.865 2.732 1.00 0.00 H new ATOM 0 HD22 ASN B 3 -12.815 4.294 4.284 1.00 0.00 H new ATOM 365 N GLN B 4 -9.982 -0.880 3.612 1.00 0.00 N ATOM 366 CA GLN B 4 -10.162 -2.271 3.104 1.00 0.00 C ATOM 367 C GLN B 4 -8.773 -2.927 3.087 1.00 0.00 C ATOM 368 O GLN B 4 -7.764 -2.270 3.277 1.00 0.00 O ATOM 369 CB GLN B 4 -10.776 -2.181 1.674 1.00 0.00 C ATOM 370 CG GLN B 4 -11.280 -3.567 1.187 1.00 0.00 C ATOM 371 CD GLN B 4 -11.474 -3.522 -0.322 1.00 0.00 C ATOM 372 OE1 GLN B 4 -12.470 -3.051 -0.833 1.00 0.00 O ATOM 373 NE2 GLN B 4 -10.514 -4.008 -1.060 1.00 0.00 N ATOM 0 H GLN B 4 -9.065 -0.477 3.422 1.00 0.00 H new ATOM 0 HA GLN B 4 -10.830 -2.867 3.726 1.00 0.00 H new ATOM 0 HB2 GLN B 4 -11.603 -1.471 1.675 1.00 0.00 H new ATOM 0 HB3 GLN B 4 -10.029 -1.799 0.979 1.00 0.00 H new ATOM 0 HG2 GLN B 4 -10.561 -4.343 1.451 1.00 0.00 H new ATOM 0 HG3 GLN B 4 -12.219 -3.821 1.680 1.00 0.00 H new ATOM 0 HE21 GLN B 4 -9.682 -4.401 -0.620 1.00 0.00 H new ATOM 0 HE22 GLN B 4 -10.596 -3.995 -2.077 1.00 0.00 H new ATOM 382 N HIS B 5 -8.775 -4.211 2.851 1.00 0.00 N ATOM 383 CA HIS B 5 -7.502 -4.988 2.790 1.00 0.00 C ATOM 384 C HIS B 5 -7.166 -5.088 1.293 1.00 0.00 C ATOM 385 O HIS B 5 -7.985 -4.816 0.436 1.00 0.00 O ATOM 386 CB HIS B 5 -7.686 -6.409 3.332 1.00 0.00 C ATOM 387 CG HIS B 5 -8.379 -6.417 4.685 1.00 0.00 C ATOM 388 ND1 HIS B 5 -7.774 -6.413 5.823 1.00 0.00 N ATOM 389 CD2 HIS B 5 -9.726 -6.431 5.007 1.00 0.00 C ATOM 390 CE1 HIS B 5 -8.647 -6.427 6.780 1.00 0.00 C ATOM 391 NE2 HIS B 5 -9.873 -6.437 6.318 1.00 0.00 N ATOM 0 H HIS B 5 -9.618 -4.764 2.695 1.00 0.00 H new ATOM 0 HA HIS B 5 -6.727 -4.503 3.384 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -8.270 -6.995 2.622 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -6.713 -6.892 3.420 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -10.535 -6.436 4.292 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -8.395 -6.430 7.830 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -10.743 -6.447 6.851 1.00 0.00 H new ATOM 399 N LEU B 6 -5.954 -5.484 1.048 1.00 0.00 N ATOM 400 CA LEU B 6 -5.419 -5.652 -0.327 1.00 0.00 C ATOM 401 C LEU B 6 -5.069 -7.112 -0.660 1.00 0.00 C ATOM 402 O LEU B 6 -5.822 -8.004 -0.327 1.00 0.00 O ATOM 403 CB LEU B 6 -4.228 -4.645 -0.377 1.00 0.00 C ATOM 404 CG LEU B 6 -4.789 -3.202 -0.223 1.00 0.00 C ATOM 405 CD1 LEU B 6 -3.635 -2.197 -0.037 1.00 0.00 C ATOM 406 CD2 LEU B 6 -5.572 -2.814 -1.500 1.00 0.00 C ATOM 0 H LEU B 6 -5.281 -5.709 1.781 1.00 0.00 H new ATOM 0 HA LEU B 6 -6.146 -5.432 -1.108 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -3.517 -4.861 0.420 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -3.690 -4.743 -1.320 1.00 0.00 H new ATOM 0 HG LEU B 6 -5.443 -3.175 0.648 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -4.042 -1.191 0.069 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -3.068 -2.456 0.857 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -2.978 -2.232 -0.906 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -5.965 -1.803 -1.393 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -4.906 -2.855 -2.362 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -6.397 -3.511 -1.646 1.00 0.00 H new ATOM 418 N CYS B 7 -3.942 -7.228 -1.308 1.00 0.00 N ATOM 419 CA CYS B 7 -3.227 -8.443 -1.837 1.00 0.00 C ATOM 420 C CYS B 7 -3.029 -8.340 -3.356 1.00 0.00 C ATOM 421 O CYS B 7 -3.717 -7.600 -4.025 1.00 0.00 O ATOM 422 CB CYS B 7 -3.978 -9.790 -1.596 1.00 0.00 C ATOM 423 SG CYS B 7 -3.519 -10.656 -0.078 1.00 0.00 S ATOM 0 H CYS B 7 -3.406 -6.388 -1.524 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.286 -8.456 -1.287 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -5.050 -9.593 -1.575 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.792 -10.450 -2.444 1.00 0.00 H new ATOM 428 N GLY B 8 -2.079 -9.110 -3.823 1.00 0.00 N ATOM 429 CA GLY B 8 -1.684 -9.201 -5.267 1.00 0.00 C ATOM 430 C GLY B 8 -2.534 -8.490 -6.321 1.00 0.00 C ATOM 431 O GLY B 8 -3.627 -8.928 -6.628 1.00 0.00 O ATOM 0 H GLY B 8 -1.525 -9.719 -3.221 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -0.667 -8.818 -5.353 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -1.650 -10.258 -5.532 1.00 0.00 H new ATOM 435 N SER B 9 -1.969 -7.412 -6.811 1.00 0.00 N ATOM 436 CA SER B 9 -2.567 -6.522 -7.860 1.00 0.00 C ATOM 437 C SER B 9 -3.412 -5.414 -7.262 1.00 0.00 C ATOM 438 O SER B 9 -3.423 -4.308 -7.771 1.00 0.00 O ATOM 439 CB SER B 9 -3.457 -7.316 -8.862 1.00 0.00 C ATOM 440 OG SER B 9 -2.606 -8.339 -9.364 1.00 0.00 O ATOM 0 H SER B 9 -1.051 -7.093 -6.501 1.00 0.00 H new ATOM 0 HA SER B 9 -1.716 -6.088 -8.385 1.00 0.00 H new ATOM 0 HB2 SER B 9 -4.333 -7.736 -8.368 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.821 -6.674 -9.664 1.00 0.00 H new ATOM 0 HG SER B 9 -3.100 -8.889 -10.007 1.00 0.00 H new ATOM 446 N HIS B 10 -4.095 -5.739 -6.198 1.00 0.00 N ATOM 447 CA HIS B 10 -4.959 -4.708 -5.540 1.00 0.00 C ATOM 448 C HIS B 10 -4.003 -3.901 -4.684 1.00 0.00 C ATOM 449 O HIS B 10 -4.159 -2.706 -4.540 1.00 0.00 O ATOM 450 CB HIS B 10 -6.006 -5.331 -4.657 1.00 0.00 C ATOM 451 CG HIS B 10 -6.712 -6.449 -5.441 1.00 0.00 C ATOM 452 ND1 HIS B 10 -6.202 -7.627 -5.579 1.00 0.00 N ATOM 453 CD2 HIS B 10 -7.911 -6.512 -6.137 1.00 0.00 C ATOM 454 CE1 HIS B 10 -6.990 -8.370 -6.286 1.00 0.00 C ATOM 455 NE2 HIS B 10 -8.064 -7.717 -6.654 1.00 0.00 N ATOM 0 H HIS B 10 -4.096 -6.659 -5.758 1.00 0.00 H new ATOM 0 HA HIS B 10 -5.492 -4.114 -6.282 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -5.547 -5.734 -3.754 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -6.728 -4.579 -4.339 1.00 0.00 H new ATOM 0 HD1 HIS B 10 -5.309 -7.927 -5.188 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -8.613 -5.698 -6.240 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -6.788 -9.400 -6.541 1.00 0.00 H new ATOM 463 N LEU B 11 -3.052 -4.611 -4.120 1.00 0.00 N ATOM 464 CA LEU B 11 -2.000 -3.978 -3.267 1.00 0.00 C ATOM 465 C LEU B 11 -1.396 -2.938 -4.160 1.00 0.00 C ATOM 466 O LEU B 11 -1.279 -1.791 -3.805 1.00 0.00 O ATOM 467 CB LEU B 11 -0.892 -4.960 -2.911 1.00 0.00 C ATOM 468 CG LEU B 11 -0.925 -5.343 -1.469 1.00 0.00 C ATOM 469 CD1 LEU B 11 0.094 -6.474 -1.264 1.00 0.00 C ATOM 470 CD2 LEU B 11 -0.472 -4.091 -0.651 1.00 0.00 C ATOM 0 H LEU B 11 -2.962 -5.622 -4.219 1.00 0.00 H new ATOM 0 HA LEU B 11 -2.426 -3.605 -2.336 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.989 -5.855 -3.526 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.075 -4.516 -3.146 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.916 -5.670 -1.155 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.095 -6.778 -0.217 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.177 -7.325 -1.889 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.088 -6.123 -1.540 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.482 -4.328 0.413 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.537 -3.807 -0.950 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.155 -3.264 -0.844 1.00 0.00 H new ATOM 482 N VAL B 12 -1.055 -3.478 -5.297 1.00 0.00 N ATOM 483 CA VAL B 12 -0.429 -2.736 -6.413 1.00 0.00 C ATOM 484 C VAL B 12 -1.398 -1.682 -6.998 1.00 0.00 C ATOM 485 O VAL B 12 -0.955 -0.834 -7.748 1.00 0.00 O ATOM 486 CB VAL B 12 -0.021 -3.711 -7.560 1.00 0.00 C ATOM 487 CG1 VAL B 12 1.052 -3.025 -8.449 1.00 0.00 C ATOM 488 CG2 VAL B 12 0.547 -5.045 -7.037 1.00 0.00 C ATOM 0 H VAL B 12 -1.198 -4.467 -5.502 1.00 0.00 H new ATOM 0 HA VAL B 12 0.453 -2.238 -6.011 1.00 0.00 H new ATOM 0 HB VAL B 12 -0.923 -3.939 -8.128 1.00 0.00 H new ATOM 0 HG11 VAL B 12 1.343 -3.700 -9.254 1.00 0.00 H new ATOM 0 HG12 VAL B 12 0.641 -2.109 -8.874 1.00 0.00 H new ATOM 0 HG13 VAL B 12 1.926 -2.784 -7.844 1.00 0.00 H new ATOM 0 HG21 VAL B 12 0.813 -5.683 -7.880 1.00 0.00 H new ATOM 0 HG22 VAL B 12 1.434 -4.851 -6.434 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -0.204 -5.546 -6.426 1.00 0.00 H new ATOM 498 N GLU B 13 -2.667 -1.729 -6.653 1.00 0.00 N ATOM 499 CA GLU B 13 -3.625 -0.740 -7.199 1.00 0.00 C ATOM 500 C GLU B 13 -3.833 0.247 -6.066 1.00 0.00 C ATOM 501 O GLU B 13 -4.375 1.315 -6.271 1.00 0.00 O ATOM 502 CB GLU B 13 -4.907 -1.503 -7.602 1.00 0.00 C ATOM 503 CG GLU B 13 -6.033 -0.528 -8.059 1.00 0.00 C ATOM 504 CD GLU B 13 -6.871 0.034 -6.881 1.00 0.00 C ATOM 505 OE1 GLU B 13 -6.777 -0.482 -5.775 1.00 0.00 O ATOM 506 OE2 GLU B 13 -7.582 0.981 -7.177 1.00 0.00 O ATOM 0 H GLU B 13 -3.070 -2.415 -6.015 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.292 -0.208 -8.090 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -4.678 -2.200 -8.408 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -5.259 -2.096 -6.758 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.586 0.302 -8.607 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -6.695 -1.047 -8.752 1.00 0.00 H new ATOM 513 N ALA B 14 -3.388 -0.155 -4.897 1.00 0.00 N ATOM 514 CA ALA B 14 -3.515 0.701 -3.709 1.00 0.00 C ATOM 515 C ALA B 14 -2.121 1.259 -3.418 1.00 0.00 C ATOM 516 O ALA B 14 -1.948 2.153 -2.612 1.00 0.00 O ATOM 517 CB ALA B 14 -4.028 -0.150 -2.572 1.00 0.00 C ATOM 0 H ALA B 14 -2.938 -1.055 -4.730 1.00 0.00 H new ATOM 0 HA ALA B 14 -4.211 1.527 -3.852 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -4.131 0.463 -1.677 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -4.998 -0.568 -2.840 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -3.325 -0.960 -2.378 1.00 0.00 H new ATOM 523 N LEU B 15 -1.171 0.686 -4.114 1.00 0.00 N ATOM 524 CA LEU B 15 0.261 1.063 -4.012 1.00 0.00 C ATOM 525 C LEU B 15 0.515 2.048 -5.141 1.00 0.00 C ATOM 526 O LEU B 15 1.204 3.014 -4.929 1.00 0.00 O ATOM 527 CB LEU B 15 1.061 -0.236 -4.146 1.00 0.00 C ATOM 528 CG LEU B 15 2.510 -0.067 -4.651 1.00 0.00 C ATOM 529 CD1 LEU B 15 3.343 0.764 -3.672 1.00 0.00 C ATOM 530 CD2 LEU B 15 3.136 -1.473 -4.794 1.00 0.00 C ATOM 0 H LEU B 15 -1.347 -0.066 -4.781 1.00 0.00 H new ATOM 0 HA LEU B 15 0.548 1.537 -3.073 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.087 -0.730 -3.174 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.531 -0.902 -4.827 1.00 0.00 H new ATOM 0 HG LEU B 15 2.498 0.454 -5.608 1.00 0.00 H new ATOM 0 HD11 LEU B 15 4.359 0.866 -4.054 1.00 0.00 H new ATOM 0 HD12 LEU B 15 2.896 1.752 -3.561 1.00 0.00 H new ATOM 0 HD13 LEU B 15 3.368 0.266 -2.702 1.00 0.00 H new ATOM 0 HD21 LEU B 15 4.162 -1.380 -5.150 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.132 -1.973 -3.826 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.556 -2.059 -5.507 1.00 0.00 H new ATOM 542 N TYR B 16 -0.042 1.791 -6.294 1.00 0.00 N ATOM 543 CA TYR B 16 0.150 2.722 -7.468 1.00 0.00 C ATOM 544 C TYR B 16 -0.456 4.076 -7.030 1.00 0.00 C ATOM 545 O TYR B 16 0.024 5.149 -7.339 1.00 0.00 O ATOM 546 CB TYR B 16 -0.617 2.164 -8.738 1.00 0.00 C ATOM 547 CG TYR B 16 -1.167 3.329 -9.599 1.00 0.00 C ATOM 548 CD1 TYR B 16 -0.404 3.993 -10.544 1.00 0.00 C ATOM 549 CD2 TYR B 16 -2.474 3.741 -9.397 1.00 0.00 C ATOM 550 CE1 TYR B 16 -0.939 5.044 -11.263 1.00 0.00 C ATOM 551 CE2 TYR B 16 -3.005 4.792 -10.116 1.00 0.00 C ATOM 552 CZ TYR B 16 -2.240 5.453 -11.057 1.00 0.00 C ATOM 553 OH TYR B 16 -2.757 6.503 -11.783 1.00 0.00 O ATOM 0 H TYR B 16 -0.625 0.976 -6.484 1.00 0.00 H new ATOM 0 HA TYR B 16 1.201 2.819 -7.740 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.057 1.550 -9.335 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -1.438 1.521 -8.420 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.617 3.687 -10.720 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -3.086 3.232 -8.667 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.330 5.552 -11.996 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -4.025 5.100 -9.942 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.686 6.660 -11.515 1.00 0.00 H new ATOM 563 N LEU B 17 -1.525 3.910 -6.306 1.00 0.00 N ATOM 564 CA LEU B 17 -2.352 5.002 -5.724 1.00 0.00 C ATOM 565 C LEU B 17 -1.555 5.865 -4.723 1.00 0.00 C ATOM 566 O LEU B 17 -1.786 7.053 -4.623 1.00 0.00 O ATOM 567 CB LEU B 17 -3.554 4.302 -5.047 1.00 0.00 C ATOM 568 CG LEU B 17 -4.885 5.087 -5.134 1.00 0.00 C ATOM 569 CD1 LEU B 17 -5.976 4.240 -4.457 1.00 0.00 C ATOM 570 CD2 LEU B 17 -4.830 6.448 -4.413 1.00 0.00 C ATOM 0 H LEU B 17 -1.884 2.983 -6.078 1.00 0.00 H new ATOM 0 HA LEU B 17 -2.680 5.698 -6.496 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -3.693 3.323 -5.505 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -3.315 4.132 -3.997 1.00 0.00 H new ATOM 0 HG LEU B 17 -5.089 5.278 -6.188 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -6.928 4.769 -4.503 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -6.067 3.284 -4.973 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -5.707 4.066 -3.415 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -5.793 6.950 -4.510 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -4.607 6.292 -3.358 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -4.052 7.066 -4.861 1.00 0.00 H new ATOM 582 N VAL B 18 -0.638 5.242 -4.022 1.00 0.00 N ATOM 583 CA VAL B 18 0.183 5.979 -3.005 1.00 0.00 C ATOM 584 C VAL B 18 1.673 6.289 -3.327 1.00 0.00 C ATOM 585 O VAL B 18 2.170 7.381 -3.122 1.00 0.00 O ATOM 586 CB VAL B 18 0.024 5.131 -1.700 1.00 0.00 C ATOM 587 CG1 VAL B 18 1.129 4.086 -1.496 1.00 0.00 C ATOM 588 CG2 VAL B 18 -0.072 6.063 -0.490 1.00 0.00 C ATOM 0 H VAL B 18 -0.421 4.249 -4.110 1.00 0.00 H new ATOM 0 HA VAL B 18 -0.195 6.999 -2.943 1.00 0.00 H new ATOM 0 HB VAL B 18 -0.898 4.560 -1.809 1.00 0.00 H new ATOM 0 HG11 VAL B 18 0.947 3.540 -0.570 1.00 0.00 H new ATOM 0 HG12 VAL B 18 1.130 3.389 -2.334 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.096 4.586 -1.439 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.183 5.470 0.418 1.00 0.00 H new ATOM 0 HG22 VAL B 18 0.834 6.665 -0.422 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.936 6.718 -0.603 1.00 0.00 H new ATOM 598 N CYS B 19 2.309 5.279 -3.833 1.00 0.00 N ATOM 599 CA CYS B 19 3.738 5.235 -4.237 1.00 0.00 C ATOM 600 C CYS B 19 3.571 4.652 -5.611 1.00 0.00 C ATOM 601 O CYS B 19 3.588 3.457 -5.795 1.00 0.00 O ATOM 602 CB CYS B 19 4.487 4.325 -3.245 1.00 0.00 C ATOM 603 SG CYS B 19 4.308 4.708 -1.488 1.00 0.00 S ATOM 0 H CYS B 19 1.840 4.388 -3.998 1.00 0.00 H new ATOM 0 HA CYS B 19 4.311 6.162 -4.238 1.00 0.00 H new ATOM 0 HB2 CYS B 19 4.151 3.300 -3.405 1.00 0.00 H new ATOM 0 HB3 CYS B 19 5.548 4.355 -3.492 1.00 0.00 H new ATOM 608 N GLY B 20 3.385 5.559 -6.522 1.00 0.00 N ATOM 609 CA GLY B 20 3.188 5.210 -7.949 1.00 0.00 C ATOM 610 C GLY B 20 4.263 5.851 -8.829 1.00 0.00 C ATOM 611 O GLY B 20 4.918 5.186 -9.608 1.00 0.00 O ATOM 0 H GLY B 20 3.361 6.560 -6.329 1.00 0.00 H new ATOM 0 HA2 GLY B 20 3.215 4.127 -8.068 1.00 0.00 H new ATOM 0 HA3 GLY B 20 2.202 5.542 -8.275 1.00 0.00 H new ATOM 615 N GLU B 21 4.399 7.137 -8.657 1.00 0.00 N ATOM 616 CA GLU B 21 5.411 7.938 -9.430 1.00 0.00 C ATOM 617 C GLU B 21 6.396 8.576 -8.429 1.00 0.00 C ATOM 618 O GLU B 21 7.156 9.466 -8.756 1.00 0.00 O ATOM 619 CB GLU B 21 4.671 9.033 -10.271 1.00 0.00 C ATOM 620 CG GLU B 21 3.795 9.980 -9.414 1.00 0.00 C ATOM 621 CD GLU B 21 3.097 10.981 -10.368 1.00 0.00 C ATOM 622 OE1 GLU B 21 3.777 11.901 -10.800 1.00 0.00 O ATOM 623 OE2 GLU B 21 1.923 10.765 -10.620 1.00 0.00 O ATOM 0 H GLU B 21 3.842 7.685 -8.001 1.00 0.00 H new ATOM 0 HA GLU B 21 5.967 7.301 -10.117 1.00 0.00 H new ATOM 0 HB2 GLU B 21 5.409 9.624 -10.813 1.00 0.00 H new ATOM 0 HB3 GLU B 21 4.043 8.545 -11.017 1.00 0.00 H new ATOM 0 HG2 GLU B 21 3.055 9.410 -8.852 1.00 0.00 H new ATOM 0 HG3 GLU B 21 4.408 10.512 -8.686 1.00 0.00 H new ATOM 630 N ARG B 22 6.327 8.062 -7.226 1.00 0.00 N ATOM 631 CA ARG B 22 7.175 8.505 -6.081 1.00 0.00 C ATOM 632 C ARG B 22 7.823 7.260 -5.456 1.00 0.00 C ATOM 633 O ARG B 22 8.802 7.366 -4.744 1.00 0.00 O ATOM 634 CB ARG B 22 6.261 9.234 -5.098 1.00 0.00 C ATOM 635 CG ARG B 22 7.034 9.999 -4.013 1.00 0.00 C ATOM 636 CD ARG B 22 6.002 10.888 -3.285 1.00 0.00 C ATOM 637 NE ARG B 22 6.732 11.902 -2.463 1.00 0.00 N ATOM 638 CZ ARG B 22 6.624 13.189 -2.699 1.00 0.00 C ATOM 639 NH1 ARG B 22 6.239 13.623 -3.867 1.00 0.00 N ATOM 640 NH2 ARG B 22 6.920 14.015 -1.737 1.00 0.00 N ATOM 0 H ARG B 22 5.680 7.312 -6.983 1.00 0.00 H new ATOM 0 HA ARG B 22 7.974 9.181 -6.385 1.00 0.00 H new ATOM 0 HB2 ARG B 22 5.630 9.933 -5.647 1.00 0.00 H new ATOM 0 HB3 ARG B 22 5.598 8.511 -4.623 1.00 0.00 H new ATOM 0 HG2 ARG B 22 7.511 9.309 -3.317 1.00 0.00 H new ATOM 0 HG3 ARG B 22 7.825 10.605 -4.454 1.00 0.00 H new ATOM 0 HD2 ARG B 22 5.355 11.384 -4.008 1.00 0.00 H new ATOM 0 HD3 ARG B 22 5.361 10.278 -2.649 1.00 0.00 H new ATOM 0 HE ARG B 22 7.329 11.585 -1.699 1.00 0.00 H new ATOM 0 HH11 ARG B 22 6.018 12.960 -4.610 1.00 0.00 H new ATOM 0 HH12 ARG B 22 6.159 14.625 -4.038 1.00 0.00 H new ATOM 0 HH21 ARG B 22 7.225 13.656 -0.832 1.00 0.00 H new ATOM 0 HH22 ARG B 22 6.847 15.021 -1.888 1.00 0.00 H new ATOM 654 N GLY B 23 7.238 6.122 -5.746 1.00 0.00 N ATOM 655 CA GLY B 23 7.743 4.820 -5.220 1.00 0.00 C ATOM 656 C GLY B 23 7.890 3.772 -6.315 1.00 0.00 C ATOM 657 O GLY B 23 7.803 4.088 -7.484 1.00 0.00 O ATOM 0 H GLY B 23 6.412 6.043 -6.340 1.00 0.00 H new ATOM 0 HA2 GLY B 23 8.708 4.975 -4.737 1.00 0.00 H new ATOM 0 HA3 GLY B 23 7.060 4.450 -4.455 1.00 0.00 H new ATOM 661 N PHE B 24 8.104 2.575 -5.822 1.00 0.00 N ATOM 662 CA PHE B 24 8.304 1.281 -6.540 1.00 0.00 C ATOM 663 C PHE B 24 8.324 1.185 -8.088 1.00 0.00 C ATOM 664 O PHE B 24 8.270 2.139 -8.834 1.00 0.00 O ATOM 665 CB PHE B 24 7.235 0.302 -5.964 1.00 0.00 C ATOM 666 CG PHE B 24 5.908 0.302 -6.759 1.00 0.00 C ATOM 667 CD1 PHE B 24 5.092 1.422 -6.893 1.00 0.00 C ATOM 668 CD2 PHE B 24 5.519 -0.884 -7.366 1.00 0.00 C ATOM 669 CE1 PHE B 24 3.918 1.320 -7.626 1.00 0.00 C ATOM 670 CE2 PHE B 24 4.346 -0.970 -8.093 1.00 0.00 C ATOM 671 CZ PHE B 24 3.545 0.138 -8.220 1.00 0.00 C ATOM 0 H PHE B 24 8.152 2.440 -4.812 1.00 0.00 H new ATOM 0 HA PHE B 24 9.352 1.051 -6.348 1.00 0.00 H new ATOM 0 HB2 PHE B 24 7.645 -0.708 -5.956 1.00 0.00 H new ATOM 0 HB3 PHE B 24 7.029 0.570 -4.928 1.00 0.00 H new ATOM 0 HD1 PHE B 24 5.369 2.359 -6.432 1.00 0.00 H new ATOM 0 HD2 PHE B 24 6.146 -1.758 -7.268 1.00 0.00 H new ATOM 0 HE1 PHE B 24 3.284 2.188 -7.732 1.00 0.00 H new ATOM 0 HE2 PHE B 24 4.062 -1.902 -8.558 1.00 0.00 H new ATOM 0 HZ PHE B 24 2.626 0.081 -8.784 1.00 0.00 H new ATOM 681 N PHE B 25 8.407 -0.050 -8.500 1.00 0.00 N ATOM 682 CA PHE B 25 8.443 -0.411 -9.952 1.00 0.00 C ATOM 683 C PHE B 25 7.289 -1.360 -10.311 1.00 0.00 C ATOM 684 O PHE B 25 7.286 -2.545 -10.051 1.00 0.00 O ATOM 685 CB PHE B 25 9.836 -1.034 -10.208 1.00 0.00 C ATOM 686 CG PHE B 25 10.061 -1.347 -11.707 1.00 0.00 C ATOM 687 CD1 PHE B 25 10.586 -0.379 -12.550 1.00 0.00 C ATOM 688 CD2 PHE B 25 9.752 -2.594 -12.231 1.00 0.00 C ATOM 689 CE1 PHE B 25 10.796 -0.655 -13.885 1.00 0.00 C ATOM 690 CE2 PHE B 25 9.966 -2.864 -13.569 1.00 0.00 C ATOM 691 CZ PHE B 25 10.488 -1.897 -14.396 1.00 0.00 C ATOM 0 H PHE B 25 8.453 -0.852 -7.871 1.00 0.00 H new ATOM 0 HA PHE B 25 8.303 0.461 -10.591 1.00 0.00 H new ATOM 0 HB2 PHE B 25 10.609 -0.349 -9.860 1.00 0.00 H new ATOM 0 HB3 PHE B 25 9.936 -1.951 -9.627 1.00 0.00 H new ATOM 0 HD1 PHE B 25 10.832 0.597 -12.159 1.00 0.00 H new ATOM 0 HD2 PHE B 25 9.341 -3.359 -11.589 1.00 0.00 H new ATOM 0 HE1 PHE B 25 11.204 0.106 -14.533 1.00 0.00 H new ATOM 0 HE2 PHE B 25 9.722 -3.838 -13.967 1.00 0.00 H new ATOM 0 HZ PHE B 25 10.656 -2.110 -15.441 1.00 0.00 H new TER 701 PHE B 25