USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 351 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 5 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 8 THR OG1 : rot 114:sc= 1.28 USER MOD Single : A 9 SER OG : rot 180:sc= -0.436 USER MOD Single : A 12 SER OG : rot 170:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -4.87 X(o=-4.9,f=-5.3!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.882 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 PHE N :NH3+ 180:sc= -2.29! (180deg=-2.29!) USER MOD Single : B 3 ASN : amide:sc= -0.106 X(o=-0.11,f=0) USER MOD Single : B 4 GLN : amide:sc= -1.66 K(o=-1.7,f=-5.6!) USER MOD Single : B 5 HIS : no HD1:sc= -0.272 K(o=-0.27,f=-1.6) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot -72:sc= -3.07! USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD Single : B 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -7.023 4.269 0.564 1.00 0.00 N ATOM 30 CA VAL A 3 -5.664 4.307 0.031 1.00 0.00 C ATOM 31 C VAL A 3 -4.712 4.990 1.007 1.00 0.00 C ATOM 32 O VAL A 3 -5.138 5.742 1.883 1.00 0.00 O ATOM 33 CB VAL A 3 -5.621 5.045 -1.320 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.048 6.496 -1.152 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.233 4.953 -1.933 1.00 0.00 C ATOM 0 HA VAL A 3 -5.345 3.275 -0.115 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.324 4.564 -2.000 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.011 7.000 -2.118 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.065 6.533 -0.762 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.374 6.995 -0.456 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.221 5.480 -2.887 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.507 5.407 -1.259 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.975 3.906 -2.093 1.00 0.00 H new ATOM 45 N GLU A 4 -3.422 4.720 0.852 1.00 0.00 N ATOM 46 CA GLU A 4 -2.410 5.302 1.723 1.00 0.00 C ATOM 47 C GLU A 4 -1.920 6.643 1.178 1.00 0.00 C ATOM 48 O GLU A 4 -2.592 7.276 0.364 1.00 0.00 O ATOM 49 CB GLU A 4 -1.240 4.329 1.882 1.00 0.00 C ATOM 50 CG GLU A 4 -1.674 2.899 2.168 1.00 0.00 C ATOM 51 CD GLU A 4 -1.132 1.910 1.155 1.00 0.00 C ATOM 52 OE1 GLU A 4 -1.241 2.183 -0.060 1.00 0.00 O ATOM 53 OE2 GLU A 4 -0.599 0.861 1.576 1.00 0.00 O ATOM 0 H GLU A 4 -3.052 4.101 0.131 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.858 5.483 2.700 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.640 4.343 0.972 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.598 4.674 2.692 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.337 2.614 3.165 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.763 2.848 2.173 1.00 0.00 H new ATOM 60 N GLN A 5 -0.751 7.075 1.644 1.00 0.00 N ATOM 61 CA GLN A 5 -0.172 8.343 1.218 1.00 0.00 C ATOM 62 C GLN A 5 0.005 8.413 -0.299 1.00 0.00 C ATOM 63 O GLN A 5 0.197 9.492 -0.850 1.00 0.00 O ATOM 64 CB GLN A 5 1.176 8.566 1.906 1.00 0.00 C ATOM 65 CG GLN A 5 1.073 9.324 3.219 1.00 0.00 C ATOM 66 CD GLN A 5 2.349 10.067 3.564 1.00 0.00 C ATOM 67 OE1 GLN A 5 2.485 11.256 3.281 1.00 0.00 O ATOM 68 NE2 GLN A 5 3.293 9.364 4.180 1.00 0.00 N ATOM 0 H GLN A 5 -0.185 6.562 2.320 1.00 0.00 H new ATOM 0 HA GLN A 5 -0.868 9.130 1.508 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.644 7.599 2.090 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.833 9.114 1.230 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.248 10.034 3.161 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.836 8.625 4.021 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.137 8.379 4.395 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.174 9.809 4.438 1.00 0.00 H new ATOM 77 N CYS A 6 -0.052 7.267 -0.973 1.00 0.00 N ATOM 78 CA CYS A 6 0.115 7.241 -2.423 1.00 0.00 C ATOM 79 C CYS A 6 -0.916 8.129 -3.114 1.00 0.00 C ATOM 80 O CYS A 6 -0.598 9.241 -3.535 1.00 0.00 O ATOM 81 CB CYS A 6 0.046 5.809 -2.945 1.00 0.00 C ATOM 82 SG CYS A 6 1.348 4.730 -2.262 1.00 0.00 S ATOM 0 H CYS A 6 -0.211 6.355 -0.545 1.00 0.00 H new ATOM 0 HA CYS A 6 1.101 7.641 -2.657 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.930 5.388 -2.703 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.127 5.821 -4.032 1.00 0.00 H new ATOM 87 N CYS A 7 -2.145 7.645 -3.227 1.00 0.00 N ATOM 88 CA CYS A 7 -3.205 8.420 -3.867 1.00 0.00 C ATOM 89 C CYS A 7 -3.514 9.685 -3.071 1.00 0.00 C ATOM 90 O CYS A 7 -4.118 10.623 -3.590 1.00 0.00 O ATOM 91 CB CYS A 7 -4.469 7.574 -4.008 1.00 0.00 C ATOM 92 SG CYS A 7 -5.622 8.165 -5.291 1.00 0.00 S ATOM 0 H CYS A 7 -2.434 6.727 -2.888 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.857 8.712 -4.858 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.182 6.548 -4.237 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.988 7.554 -3.050 1.00 0.00 H new ATOM 97 N THR A 8 -3.103 9.702 -1.805 1.00 0.00 N ATOM 98 CA THR A 8 -3.342 10.850 -0.939 1.00 0.00 C ATOM 99 C THR A 8 -2.254 11.912 -1.113 1.00 0.00 C ATOM 100 O THR A 8 -2.497 12.968 -1.696 1.00 0.00 O ATOM 101 CB THR A 8 -3.419 10.393 0.520 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.214 9.227 0.634 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.007 11.437 1.441 1.00 0.00 C ATOM 0 H THR A 8 -2.603 8.933 -1.358 1.00 0.00 H new ATOM 0 HA THR A 8 -4.293 11.302 -1.222 1.00 0.00 H new ATOM 0 HB THR A 8 -2.389 10.203 0.821 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.653 8.475 0.919 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.033 11.050 2.460 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.393 12.337 1.410 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.020 11.678 1.118 1.00 0.00 H new ATOM 111 N SER A 9 -1.055 11.622 -0.615 1.00 0.00 N ATOM 112 CA SER A 9 0.069 12.549 -0.727 1.00 0.00 C ATOM 113 C SER A 9 1.199 11.920 -1.551 1.00 0.00 C ATOM 114 O SER A 9 1.073 11.780 -2.767 1.00 0.00 O ATOM 115 CB SER A 9 0.564 12.955 0.664 1.00 0.00 C ATOM 116 OG SER A 9 1.772 13.690 0.581 1.00 0.00 O ATOM 0 H SER A 9 -0.836 10.752 -0.130 1.00 0.00 H new ATOM 0 HA SER A 9 -0.267 13.448 -1.244 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.197 13.555 1.163 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.718 12.064 1.273 1.00 0.00 H new ATOM 0 HG SER A 9 2.066 13.939 1.482 1.00 0.00 H new ATOM 122 N ILE A 10 2.292 11.522 -0.895 1.00 0.00 N ATOM 123 CA ILE A 10 3.408 10.893 -1.598 1.00 0.00 C ATOM 124 C ILE A 10 3.079 9.417 -1.854 1.00 0.00 C ATOM 125 O ILE A 10 2.017 9.124 -2.385 1.00 0.00 O ATOM 126 CB ILE A 10 4.735 11.043 -0.812 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.834 12.439 -0.191 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.928 10.794 -1.728 1.00 0.00 C ATOM 129 CD1 ILE A 10 4.968 13.545 -1.215 1.00 0.00 C ATOM 0 H ILE A 10 2.426 11.623 0.111 1.00 0.00 H new ATOM 0 HA ILE A 10 3.550 11.399 -2.553 1.00 0.00 H new ATOM 0 HB ILE A 10 4.745 10.302 -0.013 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.948 12.622 0.416 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.692 12.470 0.480 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.852 10.903 -1.160 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.870 9.785 -2.135 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.917 11.516 -2.545 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.033 14.506 -0.706 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.870 13.386 -1.807 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.098 13.540 -1.871 1.00 0.00 H new ATOM 141 N CYS A 11 3.971 8.492 -1.479 1.00 0.00 N ATOM 142 CA CYS A 11 3.727 7.062 -1.678 1.00 0.00 C ATOM 143 C CYS A 11 4.910 6.236 -1.177 1.00 0.00 C ATOM 144 O CYS A 11 5.962 6.197 -1.815 1.00 0.00 O ATOM 145 CB CYS A 11 3.470 6.751 -3.156 1.00 0.00 C ATOM 146 SG CYS A 11 2.949 5.031 -3.481 1.00 0.00 S ATOM 0 H CYS A 11 4.865 8.709 -1.038 1.00 0.00 H new ATOM 0 HA CYS A 11 2.840 6.795 -1.104 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.702 7.428 -3.530 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.379 6.956 -3.722 1.00 0.00 H new ATOM 151 N SER A 12 4.734 5.581 -0.033 1.00 0.00 N ATOM 152 CA SER A 12 5.795 4.761 0.546 1.00 0.00 C ATOM 153 C SER A 12 5.605 3.287 0.199 1.00 0.00 C ATOM 154 O SER A 12 4.625 2.658 0.605 1.00 0.00 O ATOM 155 CB SER A 12 5.838 4.937 2.064 1.00 0.00 C ATOM 156 OG SER A 12 7.148 4.733 2.565 1.00 0.00 O ATOM 0 H SER A 12 3.871 5.601 0.510 1.00 0.00 H new ATOM 0 HA SER A 12 6.742 5.094 0.121 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.497 5.938 2.327 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.152 4.233 2.534 1.00 0.00 H new ATOM 0 HG SER A 12 7.185 5.006 3.505 1.00 0.00 H new ATOM 162 N LEU A 13 6.555 2.737 -0.551 1.00 0.00 N ATOM 163 CA LEU A 13 6.498 1.335 -0.952 1.00 0.00 C ATOM 164 C LEU A 13 6.195 0.432 0.241 1.00 0.00 C ATOM 165 O LEU A 13 5.618 -0.644 0.087 1.00 0.00 O ATOM 166 CB LEU A 13 7.816 0.911 -1.598 1.00 0.00 C ATOM 167 CG LEU A 13 7.810 -0.492 -2.204 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.015 -0.508 -3.500 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.231 -0.980 -2.440 1.00 0.00 C ATOM 0 H LEU A 13 7.373 3.240 -0.893 1.00 0.00 H new ATOM 0 HA LEU A 13 5.692 1.230 -1.678 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.069 1.628 -2.379 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.606 0.965 -0.849 1.00 0.00 H new ATOM 0 HG LEU A 13 7.330 -1.170 -1.498 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.021 -1.515 -3.918 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.987 -0.204 -3.300 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.466 0.183 -4.212 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.205 -1.981 -2.872 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.739 -0.302 -3.126 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.768 -1.008 -1.492 1.00 0.00 H new ATOM 181 N TYR A 14 6.587 0.877 1.431 1.00 0.00 N ATOM 182 CA TYR A 14 6.351 0.106 2.644 1.00 0.00 C ATOM 183 C TYR A 14 4.854 -0.103 2.853 1.00 0.00 C ATOM 184 O TYR A 14 4.395 -1.226 3.064 1.00 0.00 O ATOM 185 CB TYR A 14 6.990 0.808 3.855 1.00 0.00 C ATOM 186 CG TYR A 14 6.006 1.305 4.896 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.363 0.419 5.751 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.724 2.660 5.025 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.467 0.867 6.702 1.00 0.00 C ATOM 190 CE2 TYR A 14 4.830 3.116 5.974 1.00 0.00 C ATOM 191 CZ TYR A 14 4.204 2.216 6.810 1.00 0.00 C ATOM 192 OH TYR A 14 3.312 2.667 7.756 1.00 0.00 O ATOM 0 H TYR A 14 7.068 1.764 1.580 1.00 0.00 H new ATOM 0 HA TYR A 14 6.817 -0.874 2.539 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.684 0.117 4.333 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.578 1.654 3.498 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.567 -0.638 5.671 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.212 3.368 4.372 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.975 0.164 7.358 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.622 4.172 6.061 1.00 0.00 H new ATOM 0 HH TYR A 14 3.242 3.643 7.700 1.00 0.00 H new ATOM 202 N GLN A 15 4.101 0.988 2.779 1.00 0.00 N ATOM 203 CA GLN A 15 2.654 0.939 2.951 1.00 0.00 C ATOM 204 C GLN A 15 2.038 -0.155 2.084 1.00 0.00 C ATOM 205 O GLN A 15 1.057 -0.790 2.471 1.00 0.00 O ATOM 206 CB GLN A 15 2.030 2.290 2.593 1.00 0.00 C ATOM 207 CG GLN A 15 2.477 3.432 3.494 1.00 0.00 C ATOM 208 CD GLN A 15 2.622 4.751 2.752 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.435 5.596 3.124 1.00 0.00 O ATOM 210 NE2 GLN A 15 1.834 4.937 1.698 1.00 0.00 N ATOM 0 H GLN A 15 4.471 1.922 2.600 1.00 0.00 H new ATOM 0 HA GLN A 15 2.448 0.712 3.997 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.282 2.534 1.561 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.945 2.203 2.644 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.756 3.553 4.302 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.431 3.173 3.954 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.172 4.212 1.421 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.891 5.805 1.166 1.00 0.00 H new ATOM 219 N LEU A 16 2.620 -0.368 0.907 1.00 0.00 N ATOM 220 CA LEU A 16 2.122 -1.385 -0.015 1.00 0.00 C ATOM 221 C LEU A 16 2.308 -2.788 0.558 1.00 0.00 C ATOM 222 O LEU A 16 1.340 -3.525 0.742 1.00 0.00 O ATOM 223 CB LEU A 16 2.830 -1.270 -1.367 1.00 0.00 C ATOM 224 CG LEU A 16 2.423 -0.059 -2.214 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.906 0.052 -2.307 1.00 0.00 C ATOM 226 CD2 LEU A 16 3.019 1.216 -1.638 1.00 0.00 C ATOM 0 H LEU A 16 3.433 0.147 0.570 1.00 0.00 H new ATOM 0 HA LEU A 16 1.055 -1.215 -0.157 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.905 -1.228 -1.194 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.635 -2.176 -1.940 1.00 0.00 H new ATOM 0 HG LEU A 16 2.814 -0.199 -3.222 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.641 0.919 -2.913 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.503 -0.850 -2.768 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.488 0.167 -1.307 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.721 2.066 -2.251 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.658 1.358 -0.619 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.106 1.138 -1.630 1.00 0.00 H new ATOM 238 N GLU A 17 3.558 -3.152 0.837 1.00 0.00 N ATOM 239 CA GLU A 17 3.886 -4.467 1.392 1.00 0.00 C ATOM 240 C GLU A 17 2.900 -4.887 2.484 1.00 0.00 C ATOM 241 O GLU A 17 2.678 -6.078 2.707 1.00 0.00 O ATOM 242 CB GLU A 17 5.304 -4.458 1.969 1.00 0.00 C ATOM 243 CG GLU A 17 6.369 -4.029 0.974 1.00 0.00 C ATOM 244 CD GLU A 17 7.389 -3.085 1.580 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.486 -3.035 2.825 1.00 0.00 O ATOM 246 OE2 GLU A 17 8.090 -2.394 0.811 1.00 0.00 O ATOM 0 H GLU A 17 4.368 -2.550 0.687 1.00 0.00 H new ATOM 0 HA GLU A 17 3.820 -5.188 0.577 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.332 -3.788 2.828 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.543 -5.456 2.335 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.880 -4.913 0.591 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.891 -3.544 0.123 1.00 0.00 H new ATOM 253 N ASN A 18 2.321 -3.907 3.171 1.00 0.00 N ATOM 254 CA ASN A 18 1.371 -4.183 4.246 1.00 0.00 C ATOM 255 C ASN A 18 0.027 -4.651 3.693 1.00 0.00 C ATOM 256 O ASN A 18 -0.638 -5.498 4.290 1.00 0.00 O ATOM 257 CB ASN A 18 1.175 -2.937 5.111 1.00 0.00 C ATOM 258 CG ASN A 18 1.134 -3.261 6.591 1.00 0.00 C ATOM 259 OD1 ASN A 18 2.028 -3.926 7.117 1.00 0.00 O ATOM 260 ND2 ASN A 18 0.096 -2.792 7.273 1.00 0.00 N ATOM 0 H ASN A 18 2.492 -2.915 3.004 1.00 0.00 H new ATOM 0 HA ASN A 18 1.783 -4.985 4.859 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.985 -2.233 4.918 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.247 -2.442 4.825 1.00 0.00 H new ATOM 0 HD21 ASN A 18 0.016 -2.978 8.273 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.622 -2.245 6.797 1.00 0.00 H new ATOM 267 N TYR A 19 -0.366 -4.093 2.556 1.00 0.00 N ATOM 268 CA TYR A 19 -1.634 -4.449 1.926 1.00 0.00 C ATOM 269 C TYR A 19 -1.658 -5.919 1.507 1.00 0.00 C ATOM 270 O TYR A 19 -2.722 -6.479 1.246 1.00 0.00 O ATOM 271 CB TYR A 19 -1.888 -3.555 0.710 1.00 0.00 C ATOM 272 CG TYR A 19 -2.568 -2.247 1.050 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.250 -1.557 2.213 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.528 -1.702 0.206 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.869 -0.361 2.526 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.151 -0.506 0.512 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.819 0.159 1.673 1.00 0.00 C ATOM 278 OH TYR A 19 -4.437 1.349 1.982 1.00 0.00 O ATOM 0 H TYR A 19 0.174 -3.391 2.049 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.425 -4.295 2.660 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.937 -3.344 0.220 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.503 -4.098 -0.008 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.507 -1.962 2.884 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.792 -2.221 -0.704 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.610 0.163 3.434 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.894 -0.095 -0.155 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.079 1.577 1.278 1.00 0.00 H new ATOM 288 N CYS A 20 -0.483 -6.541 1.444 1.00 0.00 N ATOM 289 CA CYS A 20 -0.384 -7.945 1.056 1.00 0.00 C ATOM 290 C CYS A 20 -1.109 -8.841 2.055 1.00 0.00 C ATOM 291 O CYS A 20 -1.377 -8.435 3.187 1.00 0.00 O ATOM 292 CB CYS A 20 1.082 -8.368 0.952 1.00 0.00 C ATOM 293 SG CYS A 20 2.144 -7.174 0.075 1.00 0.00 S ATOM 0 H CYS A 20 0.410 -6.097 1.656 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.859 -8.057 0.081 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.477 -8.519 1.957 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.136 -9.329 0.441 1.00 0.00 H new ATOM 298 N ASN A 21 -1.422 -10.061 1.630 1.00 0.00 N ATOM 299 CA ASN A 21 -2.113 -11.018 2.486 1.00 0.00 C ATOM 300 C ASN A 21 -2.317 -12.345 1.762 1.00 0.00 C ATOM 301 O ASN A 21 -1.629 -12.642 0.785 1.00 0.00 O ATOM 302 CB ASN A 21 -3.464 -10.454 2.933 1.00 0.00 C ATOM 303 CG ASN A 21 -4.224 -11.409 3.835 1.00 0.00 C ATOM 304 OD1 ASN A 21 -5.104 -12.140 3.382 1.00 0.00 O ATOM 305 ND2 ASN A 21 -3.886 -11.405 5.119 1.00 0.00 N ATOM 0 H ASN A 21 -1.207 -10.410 0.696 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.493 -11.195 3.365 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.305 -9.512 3.459 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.069 -10.230 2.054 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.362 -12.025 5.774 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.150 -10.782 5.451 1.00 0.00 H new ATOM 313 N PHE B 1 10.582 2.415 -2.076 1.00 0.00 N ATOM 314 CA PHE B 1 11.526 2.334 -3.185 1.00 0.00 C ATOM 315 C PHE B 1 11.533 3.619 -4.017 1.00 0.00 C ATOM 316 O PHE B 1 12.316 3.750 -4.957 1.00 0.00 O ATOM 317 CB PHE B 1 11.205 1.127 -4.076 1.00 0.00 C ATOM 318 CG PHE B 1 9.955 1.272 -4.910 1.00 0.00 C ATOM 319 CD1 PHE B 1 8.979 2.208 -4.594 1.00 0.00 C ATOM 320 CD2 PHE B 1 9.761 0.462 -6.020 1.00 0.00 C ATOM 321 CE1 PHE B 1 7.840 2.331 -5.367 1.00 0.00 C ATOM 322 CE2 PHE B 1 8.624 0.583 -6.795 1.00 0.00 C ATOM 323 CZ PHE B 1 7.663 1.518 -6.468 1.00 0.00 C ATOM 0 H1 PHE B 1 10.605 1.527 -1.535 1.00 0.00 H new ATOM 0 H2 PHE B 1 10.844 3.206 -1.454 1.00 0.00 H new ATOM 0 H3 PHE B 1 9.623 2.570 -2.447 1.00 0.00 H new ATOM 0 HA PHE B 1 12.522 2.208 -2.760 1.00 0.00 H new ATOM 0 HB2 PHE B 1 12.050 0.949 -4.741 1.00 0.00 H new ATOM 0 HB3 PHE B 1 11.104 0.244 -3.445 1.00 0.00 H new ATOM 0 HD1 PHE B 1 9.112 2.847 -3.734 1.00 0.00 H new ATOM 0 HD2 PHE B 1 10.509 -0.272 -6.281 1.00 0.00 H new ATOM 0 HE1 PHE B 1 7.089 3.063 -5.110 1.00 0.00 H new ATOM 0 HE2 PHE B 1 8.487 -0.054 -7.656 1.00 0.00 H new ATOM 0 HZ PHE B 1 6.773 1.613 -7.073 1.00 0.00 H new ATOM 333 N VAL B 2 10.663 4.565 -3.668 1.00 0.00 N ATOM 334 CA VAL B 2 10.584 5.830 -4.389 1.00 0.00 C ATOM 335 C VAL B 2 10.097 6.953 -3.479 1.00 0.00 C ATOM 336 O VAL B 2 9.758 6.723 -2.319 1.00 0.00 O ATOM 337 CB VAL B 2 9.643 5.727 -5.604 1.00 0.00 C ATOM 338 CG1 VAL B 2 10.191 4.743 -6.625 1.00 0.00 C ATOM 339 CG2 VAL B 2 8.242 5.326 -5.164 1.00 0.00 C ATOM 0 H VAL B 2 10.006 4.478 -2.893 1.00 0.00 H new ATOM 0 HA VAL B 2 11.592 6.058 -4.737 1.00 0.00 H new ATOM 0 HB VAL B 2 9.584 6.708 -6.076 1.00 0.00 H new ATOM 0 HG11 VAL B 2 9.512 4.685 -7.475 1.00 0.00 H new ATOM 0 HG12 VAL B 2 11.170 5.079 -6.965 1.00 0.00 H new ATOM 0 HG13 VAL B 2 10.285 3.758 -6.167 1.00 0.00 H new ATOM 0 HG21 VAL B 2 7.592 5.259 -6.036 1.00 0.00 H new ATOM 0 HG22 VAL B 2 8.281 4.358 -4.665 1.00 0.00 H new ATOM 0 HG23 VAL B 2 7.849 6.074 -4.476 1.00 0.00 H new ATOM 349 N ASN B 3 10.063 8.166 -4.019 1.00 0.00 N ATOM 350 CA ASN B 3 9.615 9.329 -3.260 1.00 0.00 C ATOM 351 C ASN B 3 8.691 10.199 -4.107 1.00 0.00 C ATOM 352 O ASN B 3 9.063 11.296 -4.524 1.00 0.00 O ATOM 353 CB ASN B 3 10.814 10.148 -2.782 1.00 0.00 C ATOM 354 CG ASN B 3 11.317 9.699 -1.424 1.00 0.00 C ATOM 355 OD1 ASN B 3 12.463 9.272 -1.284 1.00 0.00 O ATOM 356 ND2 ASN B 3 10.459 9.792 -0.415 1.00 0.00 N ATOM 0 H ASN B 3 10.340 8.370 -4.979 1.00 0.00 H new ATOM 0 HA ASN B 3 9.061 8.977 -2.390 1.00 0.00 H new ATOM 0 HB2 ASN B 3 11.621 10.065 -3.511 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.535 11.201 -2.733 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.740 9.503 0.522 1.00 0.00 H new ATOM 0 HD22 ASN B 3 9.518 10.152 -0.577 1.00 0.00 H new ATOM 363 N GLN B 4 7.488 9.697 -4.363 1.00 0.00 N ATOM 364 CA GLN B 4 6.511 10.420 -5.164 1.00 0.00 C ATOM 365 C GLN B 4 5.092 9.973 -4.821 1.00 0.00 C ATOM 366 O GLN B 4 4.866 9.332 -3.792 1.00 0.00 O ATOM 367 CB GLN B 4 6.792 10.201 -6.652 1.00 0.00 C ATOM 368 CG GLN B 4 6.484 8.791 -7.134 1.00 0.00 C ATOM 369 CD GLN B 4 7.658 8.147 -7.848 1.00 0.00 C ATOM 370 OE1 GLN B 4 7.942 6.966 -7.657 1.00 0.00 O ATOM 371 NE2 GLN B 4 8.346 8.926 -8.676 1.00 0.00 N ATOM 0 H GLN B 4 7.167 8.790 -4.026 1.00 0.00 H new ATOM 0 HA GLN B 4 6.596 11.483 -4.939 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.202 10.910 -7.232 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.841 10.422 -6.851 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.200 8.174 -6.282 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.627 8.820 -7.806 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.074 9.901 -8.803 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.146 8.549 -9.184 1.00 0.00 H new ATOM 380 N HIS B 5 4.141 10.319 -5.686 1.00 0.00 N ATOM 381 CA HIS B 5 2.742 9.957 -5.476 1.00 0.00 C ATOM 382 C HIS B 5 2.322 8.834 -6.421 1.00 0.00 C ATOM 383 O HIS B 5 2.954 8.608 -7.452 1.00 0.00 O ATOM 384 CB HIS B 5 1.828 11.174 -5.681 1.00 0.00 C ATOM 385 CG HIS B 5 2.543 12.492 -5.652 1.00 0.00 C ATOM 386 ND1 HIS B 5 3.367 12.924 -6.671 1.00 0.00 N ATOM 387 CD2 HIS B 5 2.551 13.479 -4.723 1.00 0.00 C ATOM 388 CE1 HIS B 5 3.852 14.116 -6.370 1.00 0.00 C ATOM 389 NE2 HIS B 5 3.371 14.475 -5.194 1.00 0.00 N ATOM 0 H HIS B 5 4.314 10.850 -6.539 1.00 0.00 H new ATOM 0 HA HIS B 5 2.641 9.608 -4.448 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.316 11.072 -6.638 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.061 11.173 -4.907 1.00 0.00 H new ATOM 0 HD2 HIS B 5 2.013 13.482 -3.787 1.00 0.00 H new ATOM 0 HE1 HIS B 5 4.526 14.697 -6.981 1.00 0.00 H new ATOM 0 HE2 HIS B 5 3.575 15.351 -4.713 1.00 0.00 H new ATOM 398 N LEU B 6 1.247 8.137 -6.061 1.00 0.00 N ATOM 399 CA LEU B 6 0.733 7.040 -6.875 1.00 0.00 C ATOM 400 C LEU B 6 -0.750 6.815 -6.605 1.00 0.00 C ATOM 401 O LEU B 6 -1.291 7.314 -5.623 1.00 0.00 O ATOM 402 CB LEU B 6 1.510 5.753 -6.594 1.00 0.00 C ATOM 403 CG LEU B 6 2.994 5.795 -6.960 1.00 0.00 C ATOM 404 CD1 LEU B 6 3.693 4.516 -6.516 1.00 0.00 C ATOM 405 CD2 LEU B 6 3.163 6.006 -8.456 1.00 0.00 C ATOM 0 H LEU B 6 0.714 8.313 -5.209 1.00 0.00 H new ATOM 0 HA LEU B 6 0.862 7.311 -7.923 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.420 5.518 -5.533 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.040 4.937 -7.142 1.00 0.00 H new ATOM 0 HG LEU B 6 3.455 6.633 -6.438 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.748 4.566 -6.786 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.599 4.406 -5.436 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.232 3.660 -7.009 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.225 6.034 -8.702 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.687 5.187 -8.995 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.699 6.949 -8.745 1.00 0.00 H new ATOM 417 N CYS B 7 -1.401 6.058 -7.482 1.00 0.00 N ATOM 418 CA CYS B 7 -2.822 5.766 -7.337 1.00 0.00 C ATOM 419 C CYS B 7 -3.310 4.882 -8.482 1.00 0.00 C ATOM 420 O CYS B 7 -2.720 4.872 -9.563 1.00 0.00 O ATOM 421 CB CYS B 7 -3.629 7.065 -7.294 1.00 0.00 C ATOM 422 SG CYS B 7 -5.373 6.845 -6.812 1.00 0.00 S ATOM 0 H CYS B 7 -0.966 5.635 -8.302 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.968 5.229 -6.400 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.154 7.752 -6.593 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.592 7.536 -8.277 1.00 0.00 H new ATOM 438 N SER B 9 -3.964 2.126 -11.190 1.00 0.00 N ATOM 439 CA SER B 9 -3.001 1.273 -11.893 1.00 0.00 C ATOM 440 C SER B 9 -1.565 1.551 -11.449 1.00 0.00 C ATOM 441 O SER B 9 -0.733 0.644 -11.408 1.00 0.00 O ATOM 442 CB SER B 9 -3.124 1.475 -13.404 1.00 0.00 C ATOM 443 OG SER B 9 -2.551 0.390 -14.113 1.00 0.00 O ATOM 0 HA SER B 9 -3.234 0.238 -11.641 1.00 0.00 H new ATOM 0 HB2 SER B 9 -4.175 1.577 -13.676 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.629 2.403 -13.691 1.00 0.00 H new ATOM 0 HG SER B 9 -2.644 0.543 -15.076 1.00 0.00 H new ATOM 449 N ASP B 10 -1.282 2.804 -11.111 1.00 0.00 N ATOM 450 CA ASP B 10 0.053 3.192 -10.665 1.00 0.00 C ATOM 451 C ASP B 10 0.315 2.652 -9.266 1.00 0.00 C ATOM 452 O ASP B 10 1.214 1.836 -9.060 1.00 0.00 O ATOM 453 CB ASP B 10 0.208 4.715 -10.677 1.00 0.00 C ATOM 454 CG ASP B 10 0.640 5.240 -12.032 1.00 0.00 C ATOM 455 OD1 ASP B 10 1.684 4.780 -12.541 1.00 0.00 O ATOM 456 OD2 ASP B 10 -0.064 6.112 -12.583 1.00 0.00 O ATOM 0 H ASP B 10 -1.957 3.568 -11.137 1.00 0.00 H new ATOM 0 HA ASP B 10 0.782 2.766 -11.354 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -0.739 5.176 -10.396 1.00 0.00 H new ATOM 0 HB3 ASP B 10 0.941 5.009 -9.926 1.00 0.00 H new ATOM 461 N LEU B 11 -0.494 3.098 -8.309 1.00 0.00 N ATOM 462 CA LEU B 11 -0.373 2.645 -6.930 1.00 0.00 C ATOM 463 C LEU B 11 -0.395 1.121 -6.885 1.00 0.00 C ATOM 464 O LEU B 11 0.233 0.500 -6.028 1.00 0.00 O ATOM 465 CB LEU B 11 -1.510 3.234 -6.092 1.00 0.00 C ATOM 466 CG LEU B 11 -1.783 2.539 -4.759 1.00 0.00 C ATOM 467 CD1 LEU B 11 -0.659 2.804 -3.771 1.00 0.00 C ATOM 468 CD2 LEU B 11 -3.115 3.002 -4.194 1.00 0.00 C ATOM 0 H LEU B 11 -1.241 3.774 -8.466 1.00 0.00 H new ATOM 0 HA LEU B 11 0.574 2.987 -6.513 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.285 4.282 -5.894 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.424 3.211 -6.686 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.831 1.464 -4.931 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.876 2.299 -2.830 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.279 2.427 -4.178 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.573 3.877 -3.596 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -3.301 2.501 -3.244 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.088 4.080 -4.037 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.913 2.757 -4.895 1.00 0.00 H new ATOM 480 N VAL B 12 -1.110 0.531 -7.836 1.00 0.00 N ATOM 481 CA VAL B 12 -1.207 -0.915 -7.943 1.00 0.00 C ATOM 482 C VAL B 12 0.149 -1.493 -8.316 1.00 0.00 C ATOM 483 O VAL B 12 0.631 -2.424 -7.683 1.00 0.00 O ATOM 484 CB VAL B 12 -2.256 -1.321 -9.006 1.00 0.00 C ATOM 485 CG1 VAL B 12 -1.916 -2.656 -9.651 1.00 0.00 C ATOM 486 CG2 VAL B 12 -3.643 -1.371 -8.395 1.00 0.00 C ATOM 0 H VAL B 12 -1.634 1.039 -8.548 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.523 -1.311 -6.978 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.240 -0.561 -9.787 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -2.676 -2.906 -10.391 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -0.943 -2.588 -10.138 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.885 -3.432 -8.886 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.367 -1.658 -9.158 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.658 -2.102 -7.587 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.902 -0.389 -8.000 1.00 0.00 H new ATOM 496 N GLU B 13 0.763 -0.921 -9.346 1.00 0.00 N ATOM 497 CA GLU B 13 2.075 -1.370 -9.803 1.00 0.00 C ATOM 498 C GLU B 13 3.015 -1.561 -8.618 1.00 0.00 C ATOM 499 O GLU B 13 3.882 -2.434 -8.631 1.00 0.00 O ATOM 500 CB GLU B 13 2.669 -0.363 -10.789 1.00 0.00 C ATOM 501 CG GLU B 13 3.428 -1.010 -11.937 1.00 0.00 C ATOM 502 CD GLU B 13 2.520 -1.782 -12.873 1.00 0.00 C ATOM 503 OE1 GLU B 13 1.404 -1.297 -13.153 1.00 0.00 O ATOM 504 OE2 GLU B 13 2.926 -2.874 -13.325 1.00 0.00 O ATOM 0 H GLU B 13 0.374 -0.145 -9.881 1.00 0.00 H new ATOM 0 HA GLU B 13 1.954 -2.327 -10.310 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.866 0.251 -11.196 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.341 0.306 -10.252 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.954 -0.239 -12.500 1.00 0.00 H new ATOM 0 HG3 GLU B 13 4.185 -1.683 -11.534 1.00 0.00 H new ATOM 511 N ALA B 14 2.816 -0.748 -7.586 1.00 0.00 N ATOM 512 CA ALA B 14 3.624 -0.831 -6.377 1.00 0.00 C ATOM 513 C ALA B 14 3.073 -1.913 -5.457 1.00 0.00 C ATOM 514 O ALA B 14 3.810 -2.774 -4.978 1.00 0.00 O ATOM 515 CB ALA B 14 3.648 0.514 -5.668 1.00 0.00 C ATOM 0 H ALA B 14 2.100 -0.022 -7.564 1.00 0.00 H new ATOM 0 HA ALA B 14 4.646 -1.093 -6.650 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.255 0.439 -4.766 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.074 1.267 -6.331 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.632 0.801 -5.398 1.00 0.00 H new ATOM 521 N LEU B 15 1.762 -1.868 -5.233 1.00 0.00 N ATOM 522 CA LEU B 15 1.089 -2.847 -4.391 1.00 0.00 C ATOM 523 C LEU B 15 1.243 -4.247 -4.985 1.00 0.00 C ATOM 524 O LEU B 15 1.287 -5.244 -4.265 1.00 0.00 O ATOM 525 CB LEU B 15 -0.399 -2.484 -4.270 1.00 0.00 C ATOM 526 CG LEU B 15 -1.082 -2.915 -2.970 1.00 0.00 C ATOM 527 CD1 LEU B 15 -2.596 -2.814 -3.092 1.00 0.00 C ATOM 528 CD2 LEU B 15 -0.673 -4.327 -2.612 1.00 0.00 C ATOM 0 H LEU B 15 1.144 -1.159 -5.627 1.00 0.00 H new ATOM 0 HA LEU B 15 1.542 -2.839 -3.400 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.500 -1.403 -4.371 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.933 -2.934 -5.107 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.763 -2.243 -2.174 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.058 -3.126 -2.155 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.876 -1.783 -3.309 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.940 -3.461 -3.899 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.164 -4.624 -1.686 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.968 -5.005 -3.413 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.408 -4.370 -2.479 1.00 0.00 H new ATOM 540 N TYR B 16 1.327 -4.300 -6.309 1.00 0.00 N ATOM 541 CA TYR B 16 1.478 -5.556 -7.034 1.00 0.00 C ATOM 542 C TYR B 16 2.931 -6.021 -7.019 1.00 0.00 C ATOM 543 O TYR B 16 3.212 -7.219 -7.050 1.00 0.00 O ATOM 544 CB TYR B 16 1.005 -5.374 -8.480 1.00 0.00 C ATOM 545 CG TYR B 16 0.068 -6.455 -8.966 1.00 0.00 C ATOM 546 CD1 TYR B 16 0.357 -7.795 -8.757 1.00 0.00 C ATOM 547 CD2 TYR B 16 -1.102 -6.133 -9.643 1.00 0.00 C ATOM 548 CE1 TYR B 16 -0.494 -8.788 -9.207 1.00 0.00 C ATOM 549 CE2 TYR B 16 -1.957 -7.118 -10.097 1.00 0.00 C ATOM 550 CZ TYR B 16 -1.649 -8.444 -9.877 1.00 0.00 C ATOM 551 OH TYR B 16 -2.498 -9.428 -10.328 1.00 0.00 O ATOM 0 H TYR B 16 1.292 -3.476 -6.909 1.00 0.00 H new ATOM 0 HA TYR B 16 0.870 -6.316 -6.543 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.506 -4.409 -8.568 1.00 0.00 H new ATOM 0 HB3 TYR B 16 1.876 -5.343 -9.134 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.262 -8.068 -8.234 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -1.347 -5.096 -9.817 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.255 -9.827 -9.035 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.862 -6.851 -10.622 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.265 -9.017 -10.778 1.00 0.00 H new ATOM 561 N LEU B 17 3.852 -5.061 -6.984 1.00 0.00 N ATOM 562 CA LEU B 17 5.278 -5.366 -6.978 1.00 0.00 C ATOM 563 C LEU B 17 5.717 -5.969 -5.646 1.00 0.00 C ATOM 564 O LEU B 17 6.106 -7.135 -5.583 1.00 0.00 O ATOM 565 CB LEU B 17 6.092 -4.107 -7.276 1.00 0.00 C ATOM 566 CG LEU B 17 6.821 -4.119 -8.621 1.00 0.00 C ATOM 567 CD1 LEU B 17 7.628 -5.397 -8.784 1.00 0.00 C ATOM 568 CD2 LEU B 17 5.831 -3.962 -9.765 1.00 0.00 C ATOM 0 H LEU B 17 3.635 -4.065 -6.959 1.00 0.00 H new ATOM 0 HA LEU B 17 5.461 -6.105 -7.758 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.426 -3.245 -7.247 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.826 -3.969 -6.482 1.00 0.00 H new ATOM 0 HG LEU B 17 7.511 -3.275 -8.644 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.138 -5.385 -9.747 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.365 -5.467 -7.984 1.00 0.00 H new ATOM 0 HD13 LEU B 17 6.960 -6.257 -8.738 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.367 -3.973 -10.714 1.00 0.00 H new ATOM 0 HD22 LEU B 17 5.116 -4.784 -9.743 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.300 -3.016 -9.659 1.00 0.00 H new ATOM 580 N VAL B 18 5.668 -5.166 -4.586 1.00 0.00 N ATOM 581 CA VAL B 18 6.076 -5.627 -3.263 1.00 0.00 C ATOM 582 C VAL B 18 5.369 -6.922 -2.877 1.00 0.00 C ATOM 583 O VAL B 18 6.005 -7.876 -2.429 1.00 0.00 O ATOM 584 CB VAL B 18 5.828 -4.558 -2.180 1.00 0.00 C ATOM 585 CG1 VAL B 18 6.594 -3.291 -2.509 1.00 0.00 C ATOM 586 CG2 VAL B 18 4.347 -4.256 -2.015 1.00 0.00 C ATOM 0 H VAL B 18 5.351 -4.197 -4.617 1.00 0.00 H new ATOM 0 HA VAL B 18 7.148 -5.817 -3.321 1.00 0.00 H new ATOM 0 HB VAL B 18 6.188 -4.956 -1.232 1.00 0.00 H new ATOM 0 HG11 VAL B 18 6.410 -2.544 -1.737 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.660 -3.512 -2.554 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.262 -2.905 -3.473 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.214 -3.498 -1.243 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.943 -3.888 -2.958 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.820 -5.165 -1.725 1.00 0.00 H new ATOM 596 N CYS B 19 4.055 -6.954 -3.056 1.00 0.00 N ATOM 597 CA CYS B 19 3.277 -8.145 -2.727 1.00 0.00 C ATOM 598 C CYS B 19 3.674 -9.315 -3.623 1.00 0.00 C ATOM 599 O CYS B 19 4.389 -10.221 -3.195 1.00 0.00 O ATOM 600 CB CYS B 19 1.779 -7.869 -2.868 1.00 0.00 C ATOM 601 SG CYS B 19 1.098 -6.740 -1.609 1.00 0.00 S ATOM 0 H CYS B 19 3.507 -6.176 -3.424 1.00 0.00 H new ATOM 0 HA CYS B 19 3.490 -8.408 -1.691 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.591 -7.448 -3.856 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.241 -8.816 -2.818 1.00 0.00 H new ATOM 606 N GLY B 20 3.207 -9.289 -4.867 1.00 0.00 N ATOM 607 CA GLY B 20 3.528 -10.353 -5.800 1.00 0.00 C ATOM 608 C GLY B 20 2.358 -11.289 -6.040 1.00 0.00 C ATOM 609 O GLY B 20 1.206 -10.927 -5.805 1.00 0.00 O ATOM 0 H GLY B 20 2.613 -8.551 -5.245 1.00 0.00 H new ATOM 0 HA2 GLY B 20 3.841 -9.917 -6.749 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.374 -10.924 -5.417 1.00 0.00 H new ATOM 613 N GLU B 21 2.658 -12.495 -6.513 1.00 0.00 N ATOM 614 CA GLU B 21 1.623 -13.488 -6.788 1.00 0.00 C ATOM 615 C GLU B 21 1.085 -14.111 -5.499 1.00 0.00 C ATOM 616 O GLU B 21 0.119 -14.874 -5.528 1.00 0.00 O ATOM 617 CB GLU B 21 2.162 -14.586 -7.712 1.00 0.00 C ATOM 618 CG GLU B 21 3.563 -15.067 -7.358 1.00 0.00 C ATOM 619 CD GLU B 21 3.714 -15.413 -5.889 1.00 0.00 C ATOM 620 OE1 GLU B 21 2.905 -16.220 -5.384 1.00 0.00 O ATOM 621 OE2 GLU B 21 4.640 -14.878 -5.245 1.00 0.00 O ATOM 0 H GLU B 21 3.608 -12.809 -6.714 1.00 0.00 H new ATOM 0 HA GLU B 21 0.801 -12.973 -7.285 1.00 0.00 H new ATOM 0 HB2 GLU B 21 1.480 -15.436 -7.684 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.166 -14.214 -8.736 1.00 0.00 H new ATOM 0 HG2 GLU B 21 3.804 -15.944 -7.959 1.00 0.00 H new ATOM 0 HG3 GLU B 21 4.285 -14.293 -7.620 1.00 0.00 H new ATOM 628 N ARG B 22 1.712 -13.786 -4.370 1.00 0.00 N ATOM 629 CA ARG B 22 1.287 -14.320 -3.080 1.00 0.00 C ATOM 630 C ARG B 22 -0.196 -14.053 -2.835 1.00 0.00 C ATOM 631 O ARG B 22 -0.865 -14.810 -2.133 1.00 0.00 O ATOM 632 CB ARG B 22 2.119 -13.707 -1.951 1.00 0.00 C ATOM 633 CG ARG B 22 2.244 -14.607 -0.731 1.00 0.00 C ATOM 634 CD ARG B 22 3.607 -14.465 -0.072 1.00 0.00 C ATOM 635 NE ARG B 22 4.653 -15.158 -0.820 1.00 0.00 N ATOM 636 CZ ARG B 22 4.747 -16.483 -0.909 1.00 0.00 C ATOM 637 NH1 ARG B 22 3.857 -17.261 -0.304 1.00 0.00 N ATOM 638 NH2 ARG B 22 5.732 -17.032 -1.607 1.00 0.00 N ATOM 0 H ARG B 22 2.514 -13.157 -4.323 1.00 0.00 H new ATOM 0 HA ARG B 22 1.444 -15.399 -3.096 1.00 0.00 H new ATOM 0 HB2 ARG B 22 3.116 -13.479 -2.328 1.00 0.00 H new ATOM 0 HB3 ARG B 22 1.668 -12.761 -1.650 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.463 -14.358 -0.012 1.00 0.00 H new ATOM 0 HG3 ARG B 22 2.087 -15.645 -1.025 1.00 0.00 H new ATOM 0 HD2 ARG B 22 3.861 -13.408 0.011 1.00 0.00 H new ATOM 0 HD3 ARG B 22 3.562 -14.863 0.942 1.00 0.00 H new ATOM 0 HE ARG B 22 5.352 -14.594 -1.302 1.00 0.00 H new ATOM 0 HH11 ARG B 22 3.096 -16.844 0.232 1.00 0.00 H new ATOM 0 HH12 ARG B 22 3.934 -18.276 -0.376 1.00 0.00 H new ATOM 0 HH21 ARG B 22 6.417 -16.439 -2.075 1.00 0.00 H new ATOM 0 HH22 ARG B 22 5.804 -18.047 -1.675 1.00 0.00 H new ATOM 652 N GLY B 23 -0.703 -12.973 -3.422 1.00 0.00 N ATOM 653 CA GLY B 23 -2.102 -12.626 -3.256 1.00 0.00 C ATOM 654 C GLY B 23 -2.296 -11.348 -2.466 1.00 0.00 C ATOM 655 O GLY B 23 -2.340 -11.371 -1.236 1.00 0.00 O ATOM 0 H GLY B 23 -0.169 -12.332 -4.010 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -2.564 -12.516 -4.237 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.618 -13.443 -2.751 1.00 0.00 H new ATOM 659 N PHE B 24 -2.413 -10.229 -3.173 1.00 0.00 N ATOM 660 CA PHE B 24 -2.606 -8.937 -2.527 1.00 0.00 C ATOM 661 C PHE B 24 -4.067 -8.505 -2.609 1.00 0.00 C ATOM 662 O PHE B 24 -4.846 -9.062 -3.381 1.00 0.00 O ATOM 663 CB PHE B 24 -1.697 -7.877 -3.164 1.00 0.00 C ATOM 664 CG PHE B 24 -2.231 -7.294 -4.444 1.00 0.00 C ATOM 665 CD1 PHE B 24 -2.231 -8.037 -5.614 1.00 0.00 C ATOM 666 CD2 PHE B 24 -2.731 -6.002 -4.476 1.00 0.00 C ATOM 667 CE1 PHE B 24 -2.719 -7.501 -6.791 1.00 0.00 C ATOM 668 CE2 PHE B 24 -3.221 -5.461 -5.649 1.00 0.00 C ATOM 669 CZ PHE B 24 -3.215 -6.211 -6.809 1.00 0.00 C ATOM 0 H PHE B 24 -2.378 -10.191 -4.192 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.337 -9.038 -1.475 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.542 -7.070 -2.448 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.721 -8.322 -3.360 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -1.845 -9.046 -5.606 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -2.738 -5.410 -3.572 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -2.713 -8.090 -7.696 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.608 -4.453 -5.659 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.597 -5.791 -7.728 1.00 0.00 H new ATOM 679 N PHE B 25 -4.430 -7.512 -1.808 1.00 0.00 N ATOM 680 CA PHE B 25 -5.796 -7.008 -1.791 1.00 0.00 C ATOM 681 C PHE B 25 -5.845 -5.583 -1.248 1.00 0.00 C ATOM 682 O PHE B 25 -5.215 -5.272 -0.237 1.00 0.00 O ATOM 683 CB PHE B 25 -6.693 -7.928 -0.955 1.00 0.00 C ATOM 684 CG PHE B 25 -6.488 -7.797 0.529 1.00 0.00 C ATOM 685 CD1 PHE B 25 -5.219 -7.879 1.079 1.00 0.00 C ATOM 686 CD2 PHE B 25 -7.568 -7.590 1.372 1.00 0.00 C ATOM 687 CE1 PHE B 25 -5.031 -7.758 2.443 1.00 0.00 C ATOM 688 CE2 PHE B 25 -7.386 -7.467 2.737 1.00 0.00 C ATOM 689 CZ PHE B 25 -6.116 -7.551 3.273 1.00 0.00 C ATOM 0 H PHE B 25 -3.798 -7.040 -1.162 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.166 -6.994 -2.816 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.736 -7.712 -1.188 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.509 -8.962 -1.247 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -4.367 -8.039 0.435 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.563 -7.524 0.958 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -4.037 -7.825 2.860 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.236 -7.305 3.383 1.00 0.00 H new ATOM 0 HZ PHE B 25 -5.971 -7.455 4.339 1.00 0.00 H new ATOM 699 N TYR B 26 -6.595 -4.724 -1.927 1.00 0.00 N ATOM 700 CA TYR B 26 -6.726 -3.333 -1.515 1.00 0.00 C ATOM 701 C TYR B 26 -7.730 -3.200 -0.374 1.00 0.00 C ATOM 702 O TYR B 26 -7.377 -2.793 0.733 1.00 0.00 O ATOM 703 CB TYR B 26 -7.169 -2.472 -2.698 1.00 0.00 C ATOM 704 CG TYR B 26 -6.023 -1.868 -3.479 1.00 0.00 C ATOM 705 CD1 TYR B 26 -5.448 -0.667 -3.084 1.00 0.00 C ATOM 706 CD2 TYR B 26 -5.524 -2.491 -4.617 1.00 0.00 C ATOM 707 CE1 TYR B 26 -4.409 -0.105 -3.799 1.00 0.00 C ATOM 708 CE2 TYR B 26 -4.488 -1.933 -5.338 1.00 0.00 C ATOM 709 CZ TYR B 26 -3.933 -0.741 -4.926 1.00 0.00 C ATOM 710 OH TYR B 26 -2.899 -0.184 -5.640 1.00 0.00 O ATOM 0 H TYR B 26 -7.122 -4.967 -2.766 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.753 -2.988 -1.165 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -7.774 -3.080 -3.371 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -7.809 -1.669 -2.331 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.820 -0.164 -2.203 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.954 -3.427 -4.942 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -3.971 0.828 -3.477 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -4.114 -2.429 -6.222 1.00 0.00 H new ATOM 0 HH TYR B 26 -3.222 0.607 -6.120 1.00 0.00 H new ATOM 720 N THR B 27 -8.982 -3.548 -0.654 1.00 0.00 N ATOM 721 CA THR B 27 -10.040 -3.471 0.345 1.00 0.00 C ATOM 722 C THR B 27 -11.150 -4.469 0.036 1.00 0.00 C ATOM 723 O THR B 27 -11.498 -5.307 0.867 1.00 0.00 O ATOM 724 CB THR B 27 -10.614 -2.055 0.406 1.00 0.00 C ATOM 725 OG1 THR B 27 -10.474 -1.404 -0.844 1.00 0.00 O ATOM 726 CG2 THR B 27 -9.952 -1.186 1.452 1.00 0.00 C ATOM 0 H THR B 27 -9.288 -3.886 -1.566 1.00 0.00 H new ATOM 0 HA THR B 27 -9.609 -3.721 1.314 1.00 0.00 H new ATOM 0 HB THR B 27 -11.664 -2.180 0.672 1.00 0.00 H new ATOM 0 HG1 THR B 27 -10.848 -0.500 -0.786 1.00 0.00 H new ATOM 0 HG21 THR B 27 -10.406 -0.195 1.442 1.00 0.00 H new ATOM 0 HG22 THR B 27 -10.084 -1.636 2.436 1.00 0.00 H new ATOM 0 HG23 THR B 27 -8.888 -1.099 1.233 1.00 0.00 H new ATOM 734 N LYS B 28 -11.697 -4.371 -1.168 1.00 0.00 N ATOM 735 CA LYS B 28 -12.767 -5.263 -1.599 1.00 0.00 C ATOM 736 C LYS B 28 -13.979 -5.147 -0.675 1.00 0.00 C ATOM 737 O LYS B 28 -14.092 -5.880 0.307 1.00 0.00 O ATOM 738 CB LYS B 28 -12.270 -6.709 -1.631 1.00 0.00 C ATOM 739 CG LYS B 28 -12.743 -7.487 -2.848 1.00 0.00 C ATOM 740 CD LYS B 28 -12.613 -8.987 -2.634 1.00 0.00 C ATOM 741 CE LYS B 28 -13.099 -9.770 -3.844 1.00 0.00 C ATOM 742 NZ LYS B 28 -14.048 -10.851 -3.463 1.00 0.00 N ATOM 0 H LYS B 28 -11.417 -3.681 -1.866 1.00 0.00 H new ATOM 0 HA LYS B 28 -13.071 -4.968 -2.604 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -11.180 -6.711 -1.610 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -12.607 -7.220 -0.729 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -13.783 -7.237 -3.060 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -12.160 -7.191 -3.720 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -11.571 -9.237 -2.432 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -13.187 -9.281 -1.755 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -13.585 -9.091 -4.544 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -12.244 -10.204 -4.362 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -14.355 -11.360 -4.316 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -13.577 -11.514 -2.815 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -14.876 -10.435 -2.991 1.00 0.00 H new ATOM 756 N PRO B 29 -14.905 -4.221 -0.980 1.00 0.00 N ATOM 757 CA PRO B 29 -16.110 -4.017 -0.171 1.00 0.00 C ATOM 758 C PRO B 29 -17.092 -5.177 -0.289 1.00 0.00 C ATOM 759 O PRO B 29 -17.726 -5.364 -1.327 1.00 0.00 O ATOM 760 CB PRO B 29 -16.719 -2.741 -0.756 1.00 0.00 C ATOM 761 CG PRO B 29 -16.223 -2.693 -2.160 1.00 0.00 C ATOM 762 CD PRO B 29 -14.850 -3.304 -2.134 1.00 0.00 C ATOM 0 HA PRO B 29 -15.879 -3.947 0.892 1.00 0.00 H new ATOM 0 HB2 PRO B 29 -17.808 -2.771 -0.722 1.00 0.00 H new ATOM 0 HB3 PRO B 29 -16.406 -1.860 -0.195 1.00 0.00 H new ATOM 0 HG2 PRO B 29 -16.884 -3.247 -2.827 1.00 0.00 H new ATOM 0 HG3 PRO B 29 -16.187 -1.667 -2.526 1.00 0.00 H new ATOM 0 HD2 PRO B 29 -14.629 -3.836 -3.060 1.00 0.00 H new ATOM 0 HD3 PRO B 29 -14.076 -2.547 -2.009 1.00 0.00 H new