USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 347 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 1 GLY N :NH3+ -133:sc= 1.14 (180deg=-0.256!) USER MOD Single : A 5 GLN : amide:sc= -0.0551 X(o=-0.055,f=-0.055) USER MOD Single : A 8 THR OG1 : rot 180:sc=-0.00148 USER MOD Single : A 9 SER OG : rot 180:sc= 0.169 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.566 K(o=0.57,f=-5.3!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.887 K(o=0.89,f=-0.23) USER MOD Single : B 1 PHE N :NH3+ -107:sc= 0.0632 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= 0.00298 K(o=0.003,f=-1.2) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : B 5 HIS : no HE2:sc= 0.0813 K(o=0.081,f=-0.98) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HE2:sc= 0.0385 X(o=0.039,f=-0.2) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.792 5.594 -4.936 1.00 0.00 N ATOM 2 CA GLY A 1 -4.519 4.680 -3.810 1.00 0.00 C ATOM 3 C GLY A 1 -3.112 4.098 -3.866 1.00 0.00 C ATOM 4 O GLY A 1 -2.222 4.565 -3.155 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.229 6.467 -4.577 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.900 5.827 -5.418 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.439 5.134 -5.608 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.651 5.216 -2.870 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.246 3.868 -3.819 1.00 0.00 H new ATOM 10 N ILE A 2 -2.907 3.043 -4.666 1.00 0.00 N ATOM 11 CA ILE A 2 -1.671 2.240 -4.659 1.00 0.00 C ATOM 12 C ILE A 2 -0.455 2.896 -5.340 1.00 0.00 C ATOM 13 O ILE A 2 0.681 2.704 -4.899 1.00 0.00 O ATOM 14 CB ILE A 2 -1.980 0.846 -5.241 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.839 -0.144 -4.929 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.328 0.894 -6.739 1.00 0.00 C ATOM 17 CD1 ILE A 2 -1.143 -1.573 -5.381 1.00 0.00 C ATOM 0 H ILE A 2 -3.598 2.718 -5.342 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.356 2.156 -3.619 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.878 0.477 -4.746 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.074 0.198 -5.416 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.648 -0.142 -3.856 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.537 -0.114 -7.097 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.207 1.521 -6.888 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.487 1.309 -7.295 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.302 -2.220 -5.133 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.039 -1.932 -4.874 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.306 -1.587 -6.459 1.00 0.00 H new ATOM 29 N VAL A 3 -0.653 3.692 -6.397 1.00 0.00 N ATOM 30 CA VAL A 3 0.458 4.297 -7.156 1.00 0.00 C ATOM 31 C VAL A 3 1.176 5.388 -6.345 1.00 0.00 C ATOM 32 O VAL A 3 2.397 5.521 -6.435 1.00 0.00 O ATOM 33 CB VAL A 3 -0.030 4.739 -8.553 1.00 0.00 C ATOM 34 CG1 VAL A 3 -0.998 5.924 -8.545 1.00 0.00 C ATOM 35 CG2 VAL A 3 1.142 5.069 -9.477 1.00 0.00 C ATOM 0 H VAL A 3 -1.578 3.936 -6.751 1.00 0.00 H new ATOM 0 HA VAL A 3 1.229 3.547 -7.332 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.581 3.876 -8.927 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.287 6.164 -9.568 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.886 5.665 -7.968 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.511 6.788 -8.093 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.762 5.376 -10.451 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.729 5.879 -9.045 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.772 4.187 -9.595 1.00 0.00 H new ATOM 45 N GLU A 4 0.461 6.053 -5.430 1.00 0.00 N ATOM 46 CA GLU A 4 0.995 6.976 -4.415 1.00 0.00 C ATOM 47 C GLU A 4 1.748 6.272 -3.260 1.00 0.00 C ATOM 48 O GLU A 4 2.058 6.890 -2.235 1.00 0.00 O ATOM 49 CB GLU A 4 -0.117 7.891 -3.863 1.00 0.00 C ATOM 50 CG GLU A 4 -1.034 8.540 -4.914 1.00 0.00 C ATOM 51 CD GLU A 4 -2.330 7.734 -5.100 1.00 0.00 C ATOM 52 OE1 GLU A 4 -2.279 6.583 -5.590 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.425 8.215 -4.724 1.00 0.00 O ATOM 0 H GLU A 4 -0.553 5.960 -5.372 1.00 0.00 H new ATOM 0 HA GLU A 4 1.738 7.584 -4.931 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.735 7.308 -3.180 1.00 0.00 H new ATOM 0 HB3 GLU A 4 0.348 8.683 -3.276 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.277 9.558 -4.609 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.507 8.610 -5.866 1.00 0.00 H new ATOM 60 N GLN A 5 2.042 4.977 -3.412 1.00 0.00 N ATOM 61 CA GLN A 5 2.923 4.187 -2.547 1.00 0.00 C ATOM 62 C GLN A 5 3.978 3.432 -3.379 1.00 0.00 C ATOM 63 O GLN A 5 5.167 3.467 -3.059 1.00 0.00 O ATOM 64 CB GLN A 5 2.061 3.229 -1.699 1.00 0.00 C ATOM 65 CG GLN A 5 2.861 2.447 -0.642 1.00 0.00 C ATOM 66 CD GLN A 5 3.455 3.348 0.443 1.00 0.00 C ATOM 67 OE1 GLN A 5 4.629 3.686 0.440 1.00 0.00 O ATOM 68 NE2 GLN A 5 2.671 3.773 1.411 1.00 0.00 N ATOM 0 H GLN A 5 1.654 4.426 -4.177 1.00 0.00 H new ATOM 0 HA GLN A 5 3.472 4.848 -1.876 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.280 3.803 -1.200 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.562 2.521 -2.361 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.211 1.706 -0.176 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.666 1.900 -1.134 1.00 0.00 H new ATOM 0 HE21 GLN A 5 1.688 3.500 1.428 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.046 4.375 2.144 1.00 0.00 H new ATOM 77 N CYS A 6 3.566 2.781 -4.473 1.00 0.00 N ATOM 78 CA CYS A 6 4.446 1.951 -5.302 1.00 0.00 C ATOM 79 C CYS A 6 5.305 2.716 -6.325 1.00 0.00 C ATOM 80 O CYS A 6 6.339 2.185 -6.723 1.00 0.00 O ATOM 81 CB CYS A 6 3.597 0.893 -6.008 1.00 0.00 C ATOM 82 SG CYS A 6 2.920 -0.403 -4.935 1.00 0.00 S ATOM 0 H CYS A 6 2.604 2.816 -4.810 1.00 0.00 H new ATOM 0 HA CYS A 6 5.170 1.501 -4.622 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.770 1.392 -6.512 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.204 0.421 -6.781 1.00 0.00 H new ATOM 87 N CYS A 7 4.910 3.926 -6.746 1.00 0.00 N ATOM 88 CA CYS A 7 5.640 4.715 -7.750 1.00 0.00 C ATOM 89 C CYS A 7 6.305 5.976 -7.168 1.00 0.00 C ATOM 90 O CYS A 7 7.440 6.301 -7.528 1.00 0.00 O ATOM 91 CB CYS A 7 4.681 5.053 -8.898 1.00 0.00 C ATOM 92 SG CYS A 7 5.410 6.009 -10.252 1.00 0.00 S ATOM 0 H CYS A 7 4.070 4.388 -6.398 1.00 0.00 H new ATOM 0 HA CYS A 7 6.467 4.112 -8.124 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.283 4.123 -9.304 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.837 5.611 -8.493 1.00 0.00 H new ATOM 97 N THR A 8 5.637 6.679 -6.245 1.00 0.00 N ATOM 98 CA THR A 8 6.208 7.836 -5.516 1.00 0.00 C ATOM 99 C THR A 8 7.260 7.416 -4.479 1.00 0.00 C ATOM 100 O THR A 8 8.151 8.196 -4.132 1.00 0.00 O ATOM 101 CB THR A 8 5.103 8.625 -4.804 1.00 0.00 C ATOM 102 OG1 THR A 8 4.362 7.740 -3.996 1.00 0.00 O ATOM 103 CG2 THR A 8 4.124 9.279 -5.782 1.00 0.00 C ATOM 0 H THR A 8 4.677 6.465 -5.975 1.00 0.00 H new ATOM 0 HA THR A 8 6.695 8.460 -6.265 1.00 0.00 H new ATOM 0 HB THR A 8 5.590 9.409 -4.224 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.653 8.234 -3.534 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.363 9.824 -5.224 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.664 9.970 -6.430 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.647 8.509 -6.389 1.00 0.00 H new ATOM 111 N SER A 9 7.178 6.170 -4.012 1.00 0.00 N ATOM 112 CA SER A 9 8.160 5.455 -3.189 1.00 0.00 C ATOM 113 C SER A 9 8.356 4.042 -3.775 1.00 0.00 C ATOM 114 O SER A 9 8.140 3.840 -4.972 1.00 0.00 O ATOM 115 CB SER A 9 7.685 5.464 -1.729 1.00 0.00 C ATOM 116 OG SER A 9 8.725 5.034 -0.864 1.00 0.00 O ATOM 0 H SER A 9 6.364 5.589 -4.213 1.00 0.00 H new ATOM 0 HA SER A 9 9.136 5.940 -3.201 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.365 6.468 -1.451 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.819 4.811 -1.618 1.00 0.00 H new ATOM 0 HG SER A 9 8.406 5.047 0.063 1.00 0.00 H new ATOM 122 N ILE A 10 8.776 3.058 -2.973 1.00 0.00 N ATOM 123 CA ILE A 10 8.847 1.639 -3.350 1.00 0.00 C ATOM 124 C ILE A 10 8.032 0.800 -2.356 1.00 0.00 C ATOM 125 O ILE A 10 8.143 0.979 -1.143 1.00 0.00 O ATOM 126 CB ILE A 10 10.312 1.153 -3.489 1.00 0.00 C ATOM 127 CG1 ILE A 10 11.056 2.033 -4.526 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.350 -0.340 -3.883 1.00 0.00 C ATOM 129 CD1 ILE A 10 12.445 1.548 -4.951 1.00 0.00 C ATOM 0 H ILE A 10 9.085 3.230 -2.016 1.00 0.00 H new ATOM 0 HA ILE A 10 8.403 1.511 -4.337 1.00 0.00 H new ATOM 0 HB ILE A 10 10.819 1.251 -2.529 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.433 2.113 -5.417 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.155 3.038 -4.115 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.386 -0.665 -3.976 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.852 -0.932 -3.115 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.839 -0.478 -4.836 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.866 2.243 -5.678 1.00 0.00 H new ATOM 0 HD12 ILE A 10 13.096 1.497 -4.078 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.363 0.558 -5.400 1.00 0.00 H new ATOM 141 N CYS A 11 7.220 -0.122 -2.882 1.00 0.00 N ATOM 142 CA CYS A 11 6.301 -0.969 -2.116 1.00 0.00 C ATOM 143 C CYS A 11 6.713 -2.459 -2.115 1.00 0.00 C ATOM 144 O CYS A 11 7.530 -2.903 -2.926 1.00 0.00 O ATOM 145 CB CYS A 11 4.885 -0.744 -2.651 1.00 0.00 C ATOM 146 SG CYS A 11 4.574 -1.411 -4.308 1.00 0.00 S ATOM 0 H CYS A 11 7.183 -0.305 -3.885 1.00 0.00 H new ATOM 0 HA CYS A 11 6.339 -0.681 -1.065 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.175 -1.193 -1.956 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.684 0.327 -2.664 1.00 0.00 H new ATOM 151 N SER A 12 6.127 -3.226 -1.194 1.00 0.00 N ATOM 152 CA SER A 12 6.396 -4.654 -0.961 1.00 0.00 C ATOM 153 C SER A 12 5.187 -5.534 -1.296 1.00 0.00 C ATOM 154 O SER A 12 4.039 -5.095 -1.197 1.00 0.00 O ATOM 155 CB SER A 12 6.851 -4.839 0.494 1.00 0.00 C ATOM 156 OG SER A 12 7.219 -6.186 0.731 1.00 0.00 O ATOM 0 H SER A 12 5.419 -2.856 -0.559 1.00 0.00 H new ATOM 0 HA SER A 12 7.191 -4.978 -1.632 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.696 -4.183 0.703 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.048 -4.551 1.172 1.00 0.00 H new ATOM 0 HG SER A 12 7.508 -6.287 1.662 1.00 0.00 H new ATOM 162 N LEU A 13 5.431 -6.796 -1.657 1.00 0.00 N ATOM 163 CA LEU A 13 4.396 -7.772 -2.025 1.00 0.00 C ATOM 164 C LEU A 13 3.337 -8.000 -0.933 1.00 0.00 C ATOM 165 O LEU A 13 2.175 -8.249 -1.244 1.00 0.00 O ATOM 166 CB LEU A 13 5.064 -9.085 -2.477 1.00 0.00 C ATOM 167 CG LEU A 13 5.664 -10.022 -1.406 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.202 -11.269 -2.105 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.831 -9.414 -0.629 1.00 0.00 C ATOM 0 H LEU A 13 6.375 -7.179 -1.703 1.00 0.00 H new ATOM 0 HA LEU A 13 3.834 -7.352 -2.859 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.324 -9.656 -3.038 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.862 -8.827 -3.174 1.00 0.00 H new ATOM 0 HG LEU A 13 4.862 -10.229 -0.697 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.631 -11.945 -1.365 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.389 -11.772 -2.628 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.971 -10.981 -2.822 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.195 -10.135 0.103 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.635 -9.160 -1.320 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.496 -8.513 -0.115 1.00 0.00 H new ATOM 181 N TYR A 14 3.705 -7.823 0.337 1.00 0.00 N ATOM 182 CA TYR A 14 2.777 -7.911 1.472 1.00 0.00 C ATOM 183 C TYR A 14 1.750 -6.764 1.491 1.00 0.00 C ATOM 184 O TYR A 14 0.640 -6.927 2.002 1.00 0.00 O ATOM 185 CB TYR A 14 3.589 -7.940 2.774 1.00 0.00 C ATOM 186 CG TYR A 14 4.654 -9.029 2.840 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.298 -10.382 2.668 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.003 -8.688 3.057 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.285 -11.386 2.690 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.993 -9.687 3.084 1.00 0.00 C ATOM 191 CZ TYR A 14 6.639 -11.043 2.902 1.00 0.00 C ATOM 192 OH TYR A 14 7.589 -12.019 2.918 1.00 0.00 O ATOM 0 H TYR A 14 4.664 -7.612 0.612 1.00 0.00 H new ATOM 0 HA TYR A 14 2.200 -8.830 1.369 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.071 -6.971 2.906 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.903 -8.071 3.611 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.263 -10.650 2.519 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.279 -7.654 3.203 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.007 -12.419 2.545 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.026 -9.417 3.244 1.00 0.00 H new ATOM 0 HH TYR A 14 8.469 -11.617 3.074 1.00 0.00 H new ATOM 202 N GLN A 15 2.097 -5.620 0.891 1.00 0.00 N ATOM 203 CA GLN A 15 1.192 -4.494 0.637 1.00 0.00 C ATOM 204 C GLN A 15 0.342 -4.741 -0.618 1.00 0.00 C ATOM 205 O GLN A 15 -0.843 -4.408 -0.625 1.00 0.00 O ATOM 206 CB GLN A 15 1.986 -3.188 0.496 1.00 0.00 C ATOM 207 CG GLN A 15 3.015 -2.967 1.617 1.00 0.00 C ATOM 208 CD GLN A 15 3.744 -1.642 1.452 1.00 0.00 C ATOM 209 OE1 GLN A 15 4.716 -1.535 0.716 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.313 -0.583 2.106 1.00 0.00 N ATOM 0 H GLN A 15 3.046 -5.447 0.558 1.00 0.00 H new ATOM 0 HA GLN A 15 0.519 -4.404 1.490 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.502 -3.189 -0.464 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.290 -2.349 0.483 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.512 -2.989 2.584 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.737 -3.783 1.615 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.504 -0.659 2.723 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.788 0.313 1.996 1.00 0.00 H new ATOM 219 N LEU A 16 0.902 -5.370 -1.659 1.00 0.00 N ATOM 220 CA LEU A 16 0.156 -5.741 -2.874 1.00 0.00 C ATOM 221 C LEU A 16 -0.973 -6.750 -2.584 1.00 0.00 C ATOM 222 O LEU A 16 -2.050 -6.651 -3.170 1.00 0.00 O ATOM 223 CB LEU A 16 1.114 -6.274 -3.952 1.00 0.00 C ATOM 224 CG LEU A 16 2.220 -5.306 -4.416 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.884 -5.845 -5.677 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.709 -3.911 -4.757 1.00 0.00 C ATOM 0 H LEU A 16 1.886 -5.637 -1.685 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.323 -4.837 -3.250 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.588 -7.179 -3.572 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.524 -6.563 -4.822 1.00 0.00 H new ATOM 0 HG LEU A 16 2.911 -5.231 -3.576 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.665 -5.156 -6.000 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.324 -6.820 -5.468 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.139 -5.945 -6.466 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.543 -3.286 -5.075 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.978 -3.978 -5.563 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.240 -3.470 -3.877 1.00 0.00 H new ATOM 238 N GLU A 17 -0.783 -7.655 -1.622 1.00 0.00 N ATOM 239 CA GLU A 17 -1.825 -8.579 -1.144 1.00 0.00 C ATOM 240 C GLU A 17 -3.066 -7.884 -0.546 1.00 0.00 C ATOM 241 O GLU A 17 -4.124 -8.507 -0.464 1.00 0.00 O ATOM 242 CB GLU A 17 -1.232 -9.577 -0.134 1.00 0.00 C ATOM 243 CG GLU A 17 -0.432 -10.683 -0.833 1.00 0.00 C ATOM 244 CD GLU A 17 0.038 -11.745 0.182 1.00 0.00 C ATOM 245 OE1 GLU A 17 1.005 -11.487 0.936 1.00 0.00 O ATOM 246 OE2 GLU A 17 -0.560 -12.847 0.233 1.00 0.00 O ATOM 0 H GLU A 17 0.110 -7.772 -1.143 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.180 -9.107 -2.029 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.586 -9.047 0.565 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.036 -10.024 0.451 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.047 -11.154 -1.600 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.431 -10.250 -1.338 1.00 0.00 H new ATOM 253 N ASN A 18 -2.991 -6.594 -0.189 1.00 0.00 N ATOM 254 CA ASN A 18 -4.154 -5.810 0.250 1.00 0.00 C ATOM 255 C ASN A 18 -5.152 -5.525 -0.898 1.00 0.00 C ATOM 256 O ASN A 18 -6.326 -5.257 -0.641 1.00 0.00 O ATOM 257 CB ASN A 18 -3.641 -4.500 0.876 1.00 0.00 C ATOM 258 CG ASN A 18 -4.717 -3.770 1.664 1.00 0.00 C ATOM 259 OD1 ASN A 18 -5.268 -2.768 1.235 1.00 0.00 O ATOM 260 ND2 ASN A 18 -5.051 -4.246 2.844 1.00 0.00 N ATOM 0 H ASN A 18 -2.120 -6.064 -0.197 1.00 0.00 H new ATOM 0 HA ASN A 18 -4.710 -6.392 0.985 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.800 -4.720 1.534 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.266 -3.847 0.088 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -5.768 -3.778 3.398 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -4.593 -5.083 3.205 1.00 0.00 H new ATOM 267 N TYR A 19 -4.692 -5.598 -2.154 1.00 0.00 N ATOM 268 CA TYR A 19 -5.464 -5.278 -3.361 1.00 0.00 C ATOM 269 C TYR A 19 -5.910 -6.522 -4.149 1.00 0.00 C ATOM 270 O TYR A 19 -6.747 -6.406 -5.043 1.00 0.00 O ATOM 271 CB TYR A 19 -4.635 -4.332 -4.242 1.00 0.00 C ATOM 272 CG TYR A 19 -4.200 -3.037 -3.569 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.022 -3.013 -2.798 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.956 -1.859 -3.728 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.634 -1.834 -2.133 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.575 -0.677 -3.064 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.419 -0.668 -2.250 1.00 0.00 C ATOM 278 OH TYR A 19 -3.038 0.471 -1.607 1.00 0.00 O ATOM 0 H TYR A 19 -3.738 -5.892 -2.364 1.00 0.00 H new ATOM 0 HA TYR A 19 -6.387 -4.790 -3.047 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.746 -4.863 -4.582 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.217 -4.084 -5.130 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.414 -3.902 -2.716 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.831 -1.862 -4.361 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.736 -1.823 -1.534 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.165 0.221 -3.176 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.686 1.183 -1.791 1.00 0.00 H new ATOM 288 N CYS A 20 -5.382 -7.710 -3.834 1.00 0.00 N ATOM 289 CA CYS A 20 -5.781 -8.972 -4.471 1.00 0.00 C ATOM 290 C CYS A 20 -7.254 -9.332 -4.185 1.00 0.00 C ATOM 291 O CYS A 20 -7.783 -9.041 -3.107 1.00 0.00 O ATOM 292 CB CYS A 20 -4.855 -10.117 -4.029 1.00 0.00 C ATOM 293 SG CYS A 20 -3.092 -9.955 -4.417 1.00 0.00 S ATOM 0 H CYS A 20 -4.659 -7.825 -3.123 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.685 -8.831 -5.548 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.954 -10.234 -2.950 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.217 -11.039 -4.484 1.00 0.00 H new ATOM 298 N ASN A 21 -7.901 -9.998 -5.149 1.00 0.00 N ATOM 299 CA ASN A 21 -9.284 -10.491 -5.064 1.00 0.00 C ATOM 300 C ASN A 21 -9.444 -11.636 -4.038 1.00 0.00 C ATOM 301 O ASN A 21 -10.194 -11.460 -3.051 1.00 0.00 O ATOM 302 CB ASN A 21 -9.719 -10.907 -6.486 1.00 0.00 C ATOM 303 CG ASN A 21 -11.153 -11.399 -6.628 1.00 0.00 C ATOM 304 OD1 ASN A 21 -12.028 -11.167 -5.805 1.00 0.00 O ATOM 305 ND2 ASN A 21 -11.443 -12.075 -7.716 1.00 0.00 N ATOM 306 OXT ASN A 21 -8.814 -12.704 -4.222 1.00 0.00 O ATOM 0 H ASN A 21 -7.461 -10.217 -6.043 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.935 -9.699 -4.694 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -9.581 -10.054 -7.151 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.050 -11.694 -6.834 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -12.395 -12.405 -7.873 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -10.716 -12.270 -8.404 1.00 0.00 H new ATOM 314 N PHE B 1 10.348 -11.675 -6.655 1.00 0.00 N ATOM 315 CA PHE B 1 9.555 -10.419 -6.624 1.00 0.00 C ATOM 316 C PHE B 1 10.401 -9.222 -7.084 1.00 0.00 C ATOM 317 O PHE B 1 11.629 -9.271 -6.997 1.00 0.00 O ATOM 318 CB PHE B 1 8.934 -10.185 -5.230 1.00 0.00 C ATOM 319 CG PHE B 1 8.047 -8.960 -5.137 1.00 0.00 C ATOM 320 CD1 PHE B 1 6.860 -8.897 -5.891 1.00 0.00 C ATOM 321 CD2 PHE B 1 8.424 -7.869 -4.329 1.00 0.00 C ATOM 322 CE1 PHE B 1 6.065 -7.739 -5.856 1.00 0.00 C ATOM 323 CE2 PHE B 1 7.624 -6.714 -4.291 1.00 0.00 C ATOM 324 CZ PHE B 1 6.445 -6.647 -5.056 1.00 0.00 C ATOM 0 H1 PHE B 1 10.035 -12.264 -7.453 1.00 0.00 H new ATOM 0 H2 PHE B 1 11.356 -11.446 -6.768 1.00 0.00 H new ATOM 0 H3 PHE B 1 10.209 -12.196 -5.766 1.00 0.00 H new ATOM 0 HA PHE B 1 8.730 -10.522 -7.329 1.00 0.00 H new ATOM 0 HB2 PHE B 1 8.350 -11.063 -4.954 1.00 0.00 H new ATOM 0 HB3 PHE B 1 9.737 -10.093 -4.499 1.00 0.00 H new ATOM 0 HD1 PHE B 1 6.560 -9.739 -6.497 1.00 0.00 H new ATOM 0 HD2 PHE B 1 9.327 -7.920 -3.739 1.00 0.00 H new ATOM 0 HE1 PHE B 1 5.161 -7.688 -6.444 1.00 0.00 H new ATOM 0 HE2 PHE B 1 7.915 -5.877 -3.674 1.00 0.00 H new ATOM 0 HZ PHE B 1 5.833 -5.758 -5.029 1.00 0.00 H new ATOM 336 N VAL B 2 9.768 -8.151 -7.585 1.00 0.00 N ATOM 337 CA VAL B 2 10.412 -6.933 -8.095 1.00 0.00 C ATOM 338 C VAL B 2 9.972 -5.696 -7.307 1.00 0.00 C ATOM 339 O VAL B 2 8.795 -5.511 -7.010 1.00 0.00 O ATOM 340 CB VAL B 2 10.186 -6.812 -9.618 1.00 0.00 C ATOM 341 CG1 VAL B 2 8.707 -6.734 -10.029 1.00 0.00 C ATOM 342 CG2 VAL B 2 10.936 -5.608 -10.184 1.00 0.00 C ATOM 0 H VAL B 2 8.751 -8.109 -7.648 1.00 0.00 H new ATOM 0 HA VAL B 2 11.489 -7.004 -7.941 1.00 0.00 H new ATOM 0 HB VAL B 2 10.581 -7.736 -10.041 1.00 0.00 H new ATOM 0 HG11 VAL B 2 8.635 -6.651 -11.113 1.00 0.00 H new ATOM 0 HG12 VAL B 2 8.190 -7.635 -9.699 1.00 0.00 H new ATOM 0 HG13 VAL B 2 8.246 -5.861 -9.566 1.00 0.00 H new ATOM 0 HG21 VAL B 2 10.762 -5.543 -11.258 1.00 0.00 H new ATOM 0 HG22 VAL B 2 10.579 -4.698 -9.703 1.00 0.00 H new ATOM 0 HG23 VAL B 2 12.003 -5.723 -9.996 1.00 0.00 H new ATOM 352 N ASN B 3 10.946 -4.852 -6.964 1.00 0.00 N ATOM 353 CA ASN B 3 10.840 -3.721 -6.029 1.00 0.00 C ATOM 354 C ASN B 3 11.533 -2.460 -6.593 1.00 0.00 C ATOM 355 O ASN B 3 12.460 -1.917 -5.994 1.00 0.00 O ATOM 356 CB ASN B 3 11.387 -4.204 -4.668 1.00 0.00 C ATOM 357 CG ASN B 3 12.758 -4.884 -4.732 1.00 0.00 C ATOM 358 OD1 ASN B 3 13.536 -4.746 -5.668 1.00 0.00 O ATOM 359 ND2 ASN B 3 13.076 -5.700 -3.755 1.00 0.00 N ATOM 0 H ASN B 3 11.885 -4.941 -7.351 1.00 0.00 H new ATOM 0 HA ASN B 3 9.806 -3.407 -5.888 1.00 0.00 H new ATOM 0 HB2 ASN B 3 11.452 -3.350 -3.994 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.671 -4.901 -4.231 1.00 0.00 H new ATOM 0 HD21 ASN B 3 13.960 -6.208 -3.782 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.439 -5.826 -2.968 1.00 0.00 H new ATOM 366 N GLN B 4 11.106 -2.030 -7.784 1.00 0.00 N ATOM 367 CA GLN B 4 11.758 -0.990 -8.597 1.00 0.00 C ATOM 368 C GLN B 4 10.776 0.128 -9.000 1.00 0.00 C ATOM 369 O GLN B 4 10.451 0.278 -10.178 1.00 0.00 O ATOM 370 CB GLN B 4 12.446 -1.647 -9.814 1.00 0.00 C ATOM 371 CG GLN B 4 13.511 -2.681 -9.409 1.00 0.00 C ATOM 372 CD GLN B 4 14.292 -3.260 -10.591 1.00 0.00 C ATOM 373 OE1 GLN B 4 14.070 -2.965 -11.761 1.00 0.00 O ATOM 374 NE2 GLN B 4 15.255 -4.119 -10.332 1.00 0.00 N ATOM 0 H GLN B 4 10.268 -2.407 -8.227 1.00 0.00 H new ATOM 0 HA GLN B 4 12.524 -0.499 -7.997 1.00 0.00 H new ATOM 0 HB2 GLN B 4 11.692 -2.132 -10.434 1.00 0.00 H new ATOM 0 HB3 GLN B 4 12.911 -0.873 -10.425 1.00 0.00 H new ATOM 0 HG2 GLN B 4 14.212 -2.215 -8.716 1.00 0.00 H new ATOM 0 HG3 GLN B 4 13.026 -3.496 -8.872 1.00 0.00 H new ATOM 0 HE21 GLN B 4 15.459 -4.381 -9.368 1.00 0.00 H new ATOM 0 HE22 GLN B 4 15.797 -4.523 -11.096 1.00 0.00 H new ATOM 383 N HIS B 5 10.262 0.874 -8.008 1.00 0.00 N ATOM 384 CA HIS B 5 9.356 2.035 -8.156 1.00 0.00 C ATOM 385 C HIS B 5 8.242 1.810 -9.205 1.00 0.00 C ATOM 386 O HIS B 5 8.105 2.544 -10.192 1.00 0.00 O ATOM 387 CB HIS B 5 10.159 3.345 -8.312 1.00 0.00 C ATOM 388 CG HIS B 5 11.128 3.388 -9.469 1.00 0.00 C ATOM 389 ND1 HIS B 5 10.800 3.366 -10.804 1.00 0.00 N ATOM 390 CD2 HIS B 5 12.492 3.454 -9.393 1.00 0.00 C ATOM 391 CE1 HIS B 5 11.934 3.392 -11.522 1.00 0.00 C ATOM 392 NE2 HIS B 5 13.000 3.454 -10.701 1.00 0.00 N ATOM 0 H HIS B 5 10.475 0.677 -7.030 1.00 0.00 H new ATOM 0 HA HIS B 5 8.794 2.146 -7.229 1.00 0.00 H new ATOM 0 HB2 HIS B 5 9.455 4.170 -8.422 1.00 0.00 H new ATOM 0 HB3 HIS B 5 10.714 3.520 -7.391 1.00 0.00 H new ATOM 0 HD1 HIS B 5 9.854 3.335 -11.185 1.00 0.00 H new ATOM 0 HD2 HIS B 5 13.076 3.498 -8.485 1.00 0.00 H new ATOM 0 HE1 HIS B 5 11.984 3.367 -12.601 1.00 0.00 H new ATOM 400 N LEU B 6 7.476 0.730 -9.014 1.00 0.00 N ATOM 401 CA LEU B 6 6.512 0.184 -9.968 1.00 0.00 C ATOM 402 C LEU B 6 5.412 1.198 -10.319 1.00 0.00 C ATOM 403 O LEU B 6 4.638 1.627 -9.458 1.00 0.00 O ATOM 404 CB LEU B 6 5.889 -1.120 -9.425 1.00 0.00 C ATOM 405 CG LEU B 6 6.810 -2.296 -9.050 1.00 0.00 C ATOM 406 CD1 LEU B 6 7.893 -2.585 -10.090 1.00 0.00 C ATOM 407 CD2 LEU B 6 7.451 -2.152 -7.673 1.00 0.00 C ATOM 0 H LEU B 6 7.515 0.190 -8.149 1.00 0.00 H new ATOM 0 HA LEU B 6 7.056 -0.039 -10.886 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.310 -0.862 -8.538 1.00 0.00 H new ATOM 0 HB3 LEU B 6 5.183 -1.482 -10.173 1.00 0.00 H new ATOM 0 HG LEU B 6 6.133 -3.150 -9.023 1.00 0.00 H new ATOM 0 HD11 LEU B 6 8.502 -3.425 -9.757 1.00 0.00 H new ATOM 0 HD12 LEU B 6 7.425 -2.831 -11.043 1.00 0.00 H new ATOM 0 HD13 LEU B 6 8.525 -1.705 -10.212 1.00 0.00 H new ATOM 0 HD21 LEU B 6 8.086 -3.015 -7.475 1.00 0.00 H new ATOM 0 HD22 LEU B 6 8.054 -1.244 -7.645 1.00 0.00 H new ATOM 0 HD23 LEU B 6 6.672 -2.093 -6.913 1.00 0.00 H new ATOM 419 N CYS B 7 5.334 1.560 -11.601 1.00 0.00 N ATOM 420 CA CYS B 7 4.441 2.589 -12.132 1.00 0.00 C ATOM 421 C CYS B 7 3.784 2.134 -13.444 1.00 0.00 C ATOM 422 O CYS B 7 4.421 1.450 -14.256 1.00 0.00 O ATOM 423 CB CYS B 7 5.248 3.879 -12.341 1.00 0.00 C ATOM 424 SG CYS B 7 4.373 5.403 -11.894 1.00 0.00 S ATOM 0 H CYS B 7 5.912 1.129 -12.323 1.00 0.00 H new ATOM 0 HA CYS B 7 3.636 2.771 -11.420 1.00 0.00 H new ATOM 0 HB2 CYS B 7 6.164 3.817 -11.754 1.00 0.00 H new ATOM 0 HB3 CYS B 7 5.544 3.940 -13.388 1.00 0.00 H new ATOM 429 N GLY B 8 2.516 2.502 -13.662 1.00 0.00 N ATOM 430 CA GLY B 8 1.746 2.119 -14.855 1.00 0.00 C ATOM 431 C GLY B 8 1.708 0.600 -15.066 1.00 0.00 C ATOM 432 O GLY B 8 1.390 -0.154 -14.147 1.00 0.00 O ATOM 0 H GLY B 8 1.988 3.081 -13.009 1.00 0.00 H new ATOM 0 HA2 GLY B 8 0.727 2.495 -14.762 1.00 0.00 H new ATOM 0 HA3 GLY B 8 2.183 2.594 -15.734 1.00 0.00 H new ATOM 436 N SER B 9 2.097 0.139 -16.258 1.00 0.00 N ATOM 437 CA SER B 9 2.160 -1.288 -16.621 1.00 0.00 C ATOM 438 C SER B 9 3.021 -2.129 -15.668 1.00 0.00 C ATOM 439 O SER B 9 2.747 -3.312 -15.491 1.00 0.00 O ATOM 440 CB SER B 9 2.710 -1.445 -18.046 1.00 0.00 C ATOM 441 OG SER B 9 1.955 -0.666 -18.965 1.00 0.00 O ATOM 0 H SER B 9 2.384 0.757 -17.017 1.00 0.00 H new ATOM 0 HA SER B 9 1.138 -1.659 -16.550 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.755 -1.137 -18.074 1.00 0.00 H new ATOM 0 HB3 SER B 9 2.679 -2.494 -18.340 1.00 0.00 H new ATOM 0 HG SER B 9 2.322 -0.778 -19.867 1.00 0.00 H new ATOM 447 N HIS B 10 4.027 -1.541 -15.009 1.00 0.00 N ATOM 448 CA HIS B 10 4.892 -2.241 -14.048 1.00 0.00 C ATOM 449 C HIS B 10 4.199 -2.483 -12.697 1.00 0.00 C ATOM 450 O HIS B 10 4.486 -3.476 -12.027 1.00 0.00 O ATOM 451 CB HIS B 10 6.188 -1.450 -13.848 1.00 0.00 C ATOM 452 CG HIS B 10 6.869 -1.087 -15.140 1.00 0.00 C ATOM 453 ND1 HIS B 10 6.803 0.131 -15.778 1.00 0.00 N ATOM 454 CD2 HIS B 10 7.598 -1.927 -15.936 1.00 0.00 C ATOM 455 CE1 HIS B 10 7.485 0.030 -16.934 1.00 0.00 C ATOM 456 NE2 HIS B 10 8.000 -1.210 -17.071 1.00 0.00 N ATOM 0 H HIS B 10 4.267 -0.557 -15.128 1.00 0.00 H new ATOM 0 HA HIS B 10 5.118 -3.222 -14.466 1.00 0.00 H new ATOM 0 HB2 HIS B 10 5.967 -0.538 -13.293 1.00 0.00 H new ATOM 0 HB3 HIS B 10 6.873 -2.037 -13.237 1.00 0.00 H new ATOM 0 HD1 HIS B 10 6.322 0.963 -15.435 1.00 0.00 H new ATOM 0 HD2 HIS B 10 7.824 -2.962 -15.726 1.00 0.00 H new ATOM 0 HE1 HIS B 10 7.603 0.829 -17.651 1.00 0.00 H new ATOM 464 N LEU B 11 3.261 -1.615 -12.305 1.00 0.00 N ATOM 465 CA LEU B 11 2.415 -1.811 -11.123 1.00 0.00 C ATOM 466 C LEU B 11 1.371 -2.902 -11.400 1.00 0.00 C ATOM 467 O LEU B 11 1.200 -3.811 -10.586 1.00 0.00 O ATOM 468 CB LEU B 11 1.811 -0.446 -10.734 1.00 0.00 C ATOM 469 CG LEU B 11 0.970 -0.383 -9.445 1.00 0.00 C ATOM 470 CD1 LEU B 11 -0.445 -0.938 -9.619 1.00 0.00 C ATOM 471 CD2 LEU B 11 1.640 -1.086 -8.267 1.00 0.00 C ATOM 0 H LEU B 11 3.066 -0.747 -12.805 1.00 0.00 H new ATOM 0 HA LEU B 11 2.990 -2.169 -10.269 1.00 0.00 H new ATOM 0 HB2 LEU B 11 2.628 0.269 -10.638 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.186 -0.107 -11.560 1.00 0.00 H new ATOM 0 HG LEU B 11 0.896 0.682 -9.224 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.984 -0.864 -8.674 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.970 -0.363 -10.382 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.391 -1.983 -9.925 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.002 -1.009 -7.387 1.00 0.00 H new ATOM 0 HD22 LEU B 11 1.796 -2.137 -8.511 1.00 0.00 H new ATOM 0 HD23 LEU B 11 2.601 -0.615 -8.061 1.00 0.00 H new ATOM 483 N VAL B 12 0.750 -2.874 -12.586 1.00 0.00 N ATOM 484 CA VAL B 12 -0.159 -3.928 -13.079 1.00 0.00 C ATOM 485 C VAL B 12 0.560 -5.284 -13.132 1.00 0.00 C ATOM 486 O VAL B 12 0.022 -6.289 -12.665 1.00 0.00 O ATOM 487 CB VAL B 12 -0.721 -3.536 -14.463 1.00 0.00 C ATOM 488 CG1 VAL B 12 -1.651 -4.595 -15.067 1.00 0.00 C ATOM 489 CG2 VAL B 12 -1.522 -2.234 -14.371 1.00 0.00 C ATOM 0 H VAL B 12 0.865 -2.105 -13.246 1.00 0.00 H new ATOM 0 HA VAL B 12 -0.995 -4.026 -12.386 1.00 0.00 H new ATOM 0 HB VAL B 12 0.153 -3.428 -15.105 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -2.009 -4.254 -16.038 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.106 -5.531 -15.189 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.501 -4.754 -14.403 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -1.910 -1.975 -15.356 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.353 -2.366 -13.678 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -0.875 -1.433 -14.014 1.00 0.00 H new ATOM 499 N GLU B 13 1.804 -5.310 -13.614 1.00 0.00 N ATOM 500 CA GLU B 13 2.664 -6.500 -13.642 1.00 0.00 C ATOM 501 C GLU B 13 3.010 -7.006 -12.229 1.00 0.00 C ATOM 502 O GLU B 13 2.939 -8.210 -11.990 1.00 0.00 O ATOM 503 CB GLU B 13 3.920 -6.174 -14.464 1.00 0.00 C ATOM 504 CG GLU B 13 4.912 -7.337 -14.571 1.00 0.00 C ATOM 505 CD GLU B 13 6.007 -7.029 -15.609 1.00 0.00 C ATOM 506 OE1 GLU B 13 6.968 -6.286 -15.285 1.00 0.00 O ATOM 507 OE2 GLU B 13 5.923 -7.538 -16.755 1.00 0.00 O ATOM 0 H GLU B 13 2.255 -4.484 -14.006 1.00 0.00 H new ATOM 0 HA GLU B 13 2.125 -7.320 -14.116 1.00 0.00 H new ATOM 0 HB2 GLU B 13 3.618 -5.874 -15.467 1.00 0.00 H new ATOM 0 HB3 GLU B 13 4.425 -5.319 -14.014 1.00 0.00 H new ATOM 0 HG2 GLU B 13 5.368 -7.522 -13.599 1.00 0.00 H new ATOM 0 HG3 GLU B 13 4.383 -8.247 -14.853 1.00 0.00 H new ATOM 514 N ALA B 14 3.314 -6.121 -11.269 1.00 0.00 N ATOM 515 CA ALA B 14 3.612 -6.528 -9.897 1.00 0.00 C ATOM 516 C ALA B 14 2.375 -7.069 -9.158 1.00 0.00 C ATOM 517 O ALA B 14 2.463 -8.095 -8.482 1.00 0.00 O ATOM 518 CB ALA B 14 4.238 -5.351 -9.155 1.00 0.00 C ATOM 0 H ALA B 14 3.359 -5.114 -11.424 1.00 0.00 H new ATOM 0 HA ALA B 14 4.320 -7.356 -9.930 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.464 -5.646 -8.130 1.00 0.00 H new ATOM 0 HB2 ALA B 14 5.158 -5.052 -9.658 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.540 -4.514 -9.147 1.00 0.00 H new ATOM 524 N LEU B 15 1.204 -6.439 -9.325 1.00 0.00 N ATOM 525 CA LEU B 15 -0.052 -6.963 -8.782 1.00 0.00 C ATOM 526 C LEU B 15 -0.429 -8.303 -9.432 1.00 0.00 C ATOM 527 O LEU B 15 -0.806 -9.228 -8.717 1.00 0.00 O ATOM 528 CB LEU B 15 -1.188 -5.927 -8.921 1.00 0.00 C ATOM 529 CG LEU B 15 -1.355 -4.984 -7.714 1.00 0.00 C ATOM 530 CD1 LEU B 15 -2.393 -3.910 -8.038 1.00 0.00 C ATOM 531 CD2 LEU B 15 -1.853 -5.720 -6.467 1.00 0.00 C ATOM 0 H LEU B 15 1.103 -5.561 -9.835 1.00 0.00 H new ATOM 0 HA LEU B 15 0.097 -7.151 -7.719 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.005 -5.325 -9.811 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.126 -6.457 -9.082 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.372 -4.556 -7.515 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.508 -3.245 -7.182 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.063 -3.334 -8.903 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.349 -4.384 -8.261 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.955 -5.013 -5.644 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.821 -6.176 -6.676 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.138 -6.496 -6.193 1.00 0.00 H new ATOM 543 N TYR B 16 -0.249 -8.470 -10.746 1.00 0.00 N ATOM 544 CA TYR B 16 -0.476 -9.759 -11.415 1.00 0.00 C ATOM 545 C TYR B 16 0.483 -10.863 -10.929 1.00 0.00 C ATOM 546 O TYR B 16 0.063 -12.008 -10.746 1.00 0.00 O ATOM 547 CB TYR B 16 -0.376 -9.579 -12.932 1.00 0.00 C ATOM 548 CG TYR B 16 -0.673 -10.846 -13.711 1.00 0.00 C ATOM 549 CD1 TYR B 16 -1.991 -11.343 -13.780 1.00 0.00 C ATOM 550 CD2 TYR B 16 0.375 -11.549 -14.340 1.00 0.00 C ATOM 551 CE1 TYR B 16 -2.263 -12.542 -14.469 1.00 0.00 C ATOM 552 CE2 TYR B 16 0.107 -12.741 -15.039 1.00 0.00 C ATOM 553 CZ TYR B 16 -1.212 -13.245 -15.102 1.00 0.00 C ATOM 554 OH TYR B 16 -1.461 -14.400 -15.780 1.00 0.00 O ATOM 0 H TYR B 16 0.055 -7.725 -11.372 1.00 0.00 H new ATOM 0 HA TYR B 16 -1.480 -10.091 -11.152 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.070 -8.799 -13.244 1.00 0.00 H new ATOM 0 HB3 TYR B 16 0.627 -9.233 -13.184 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -2.795 -10.803 -13.303 1.00 0.00 H new ATOM 0 HD2 TYR B 16 1.386 -11.172 -14.285 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.272 -12.923 -14.513 1.00 0.00 H new ATOM 0 HE2 TYR B 16 0.911 -13.271 -15.528 1.00 0.00 H new ATOM 0 HH TYR B 16 -0.624 -14.748 -16.153 1.00 0.00 H new ATOM 564 N LEU B 17 1.746 -10.524 -10.647 1.00 0.00 N ATOM 565 CA LEU B 17 2.752 -11.458 -10.129 1.00 0.00 C ATOM 566 C LEU B 17 2.401 -11.971 -8.721 1.00 0.00 C ATOM 567 O LEU B 17 2.669 -13.130 -8.399 1.00 0.00 O ATOM 568 CB LEU B 17 4.120 -10.747 -10.168 1.00 0.00 C ATOM 569 CG LEU B 17 5.323 -11.575 -9.674 1.00 0.00 C ATOM 570 CD1 LEU B 17 5.564 -12.826 -10.521 1.00 0.00 C ATOM 571 CD2 LEU B 17 6.586 -10.715 -9.718 1.00 0.00 C ATOM 0 H LEU B 17 2.104 -9.577 -10.774 1.00 0.00 H new ATOM 0 HA LEU B 17 2.783 -12.350 -10.755 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.316 -10.434 -11.193 1.00 0.00 H new ATOM 0 HB3 LEU B 17 4.055 -9.841 -9.565 1.00 0.00 H new ATOM 0 HG LEU B 17 5.094 -11.893 -8.657 1.00 0.00 H new ATOM 0 HD11 LEU B 17 6.422 -13.371 -10.129 1.00 0.00 H new ATOM 0 HD12 LEU B 17 4.681 -13.465 -10.486 1.00 0.00 H new ATOM 0 HD13 LEU B 17 5.760 -12.535 -11.553 1.00 0.00 H new ATOM 0 HD21 LEU B 17 7.437 -11.300 -9.369 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.767 -10.386 -10.741 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.456 -9.844 -9.075 1.00 0.00 H new ATOM 583 N VAL B 18 1.767 -11.130 -7.896 1.00 0.00 N ATOM 584 CA VAL B 18 1.366 -11.465 -6.517 1.00 0.00 C ATOM 585 C VAL B 18 -0.016 -12.128 -6.446 1.00 0.00 C ATOM 586 O VAL B 18 -0.173 -13.135 -5.752 1.00 0.00 O ATOM 587 CB VAL B 18 1.450 -10.201 -5.641 1.00 0.00 C ATOM 588 CG1 VAL B 18 0.885 -10.406 -4.231 1.00 0.00 C ATOM 589 CG2 VAL B 18 2.920 -9.790 -5.486 1.00 0.00 C ATOM 0 H VAL B 18 1.512 -10.181 -8.169 1.00 0.00 H new ATOM 0 HA VAL B 18 2.061 -12.210 -6.130 1.00 0.00 H new ATOM 0 HB VAL B 18 0.855 -9.438 -6.144 1.00 0.00 H new ATOM 0 HG11 VAL B 18 0.974 -9.479 -3.665 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -0.165 -10.691 -4.298 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.444 -11.194 -3.726 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.984 -8.895 -4.867 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.476 -10.599 -5.013 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.345 -9.583 -6.468 1.00 0.00 H new ATOM 599 N CYS B 19 -1.007 -11.603 -7.168 1.00 0.00 N ATOM 600 CA CYS B 19 -2.401 -12.056 -7.096 1.00 0.00 C ATOM 601 C CYS B 19 -2.736 -13.210 -8.062 1.00 0.00 C ATOM 602 O CYS B 19 -3.727 -13.918 -7.861 1.00 0.00 O ATOM 603 CB CYS B 19 -3.324 -10.854 -7.349 1.00 0.00 C ATOM 604 SG CYS B 19 -3.004 -9.363 -6.360 1.00 0.00 S ATOM 0 H CYS B 19 -0.864 -10.840 -7.830 1.00 0.00 H new ATOM 0 HA CYS B 19 -2.558 -12.463 -6.097 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -3.253 -10.586 -8.403 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -4.352 -11.169 -7.168 1.00 0.00 H new ATOM 609 N GLY B 20 -1.928 -13.418 -9.107 1.00 0.00 N ATOM 610 CA GLY B 20 -2.106 -14.480 -10.100 1.00 0.00 C ATOM 611 C GLY B 20 -3.414 -14.383 -10.896 1.00 0.00 C ATOM 612 O GLY B 20 -3.932 -13.296 -11.160 1.00 0.00 O ATOM 0 H GLY B 20 -1.110 -12.836 -9.289 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -1.267 -14.456 -10.796 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -2.072 -15.445 -9.594 1.00 0.00 H new ATOM 616 N GLU B 21 -3.971 -15.543 -11.250 1.00 0.00 N ATOM 617 CA GLU B 21 -5.209 -15.693 -12.035 1.00 0.00 C ATOM 618 C GLU B 21 -6.445 -15.011 -11.415 1.00 0.00 C ATOM 619 O GLU B 21 -7.386 -14.666 -12.133 1.00 0.00 O ATOM 620 CB GLU B 21 -5.560 -17.186 -12.120 1.00 0.00 C ATOM 621 CG GLU B 21 -4.540 -18.125 -12.769 1.00 0.00 C ATOM 622 CD GLU B 21 -5.061 -19.583 -12.789 1.00 0.00 C ATOM 623 OE1 GLU B 21 -5.885 -19.969 -11.917 1.00 0.00 O ATOM 624 OE2 GLU B 21 -4.636 -20.363 -13.677 1.00 0.00 O ATOM 0 H GLU B 21 -3.561 -16.440 -10.991 1.00 0.00 H new ATOM 0 HA GLU B 21 -5.001 -15.225 -12.997 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -5.747 -17.544 -11.108 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -6.497 -17.279 -12.669 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -4.333 -17.795 -13.787 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -3.599 -18.079 -12.222 1.00 0.00 H new ATOM 631 N ARG B 22 -6.473 -14.843 -10.084 1.00 0.00 N ATOM 632 CA ARG B 22 -7.644 -14.367 -9.326 1.00 0.00 C ATOM 633 C ARG B 22 -7.953 -12.879 -9.551 1.00 0.00 C ATOM 634 O ARG B 22 -9.087 -12.456 -9.321 1.00 0.00 O ATOM 635 CB ARG B 22 -7.445 -14.648 -7.824 1.00 0.00 C ATOM 636 CG ARG B 22 -7.166 -16.111 -7.426 1.00 0.00 C ATOM 637 CD ARG B 22 -8.346 -17.089 -7.584 1.00 0.00 C ATOM 638 NE ARG B 22 -8.583 -17.528 -8.977 1.00 0.00 N ATOM 639 CZ ARG B 22 -7.895 -18.423 -9.666 1.00 0.00 C ATOM 640 NH1 ARG B 22 -6.852 -19.039 -9.198 1.00 0.00 N ATOM 641 NH2 ARG B 22 -8.211 -18.724 -10.889 1.00 0.00 N ATOM 0 H ARG B 22 -5.666 -15.038 -9.491 1.00 0.00 H new ATOM 0 HA ARG B 22 -8.506 -14.920 -9.700 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -6.616 -14.035 -7.470 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -8.337 -14.315 -7.294 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -6.333 -16.478 -8.026 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -6.842 -16.128 -6.385 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -8.163 -17.966 -6.964 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -9.251 -16.614 -7.205 1.00 0.00 H new ATOM 0 HE ARG B 22 -9.367 -17.090 -9.461 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -6.525 -18.841 -8.252 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -6.360 -19.721 -9.776 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -9.005 -18.267 -11.338 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -7.666 -19.418 -11.401 1.00 0.00 H new ATOM 655 N GLY B 23 -6.977 -12.096 -10.014 1.00 0.00 N ATOM 656 CA GLY B 23 -7.107 -10.656 -10.257 1.00 0.00 C ATOM 657 C GLY B 23 -7.038 -9.790 -8.988 1.00 0.00 C ATOM 658 O GLY B 23 -6.752 -10.265 -7.884 1.00 0.00 O ATOM 0 H GLY B 23 -6.048 -12.455 -10.237 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -6.318 -10.342 -10.940 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -8.056 -10.469 -10.759 1.00 0.00 H new ATOM 662 N PHE B 24 -7.254 -8.486 -9.171 1.00 0.00 N ATOM 663 CA PHE B 24 -7.041 -7.446 -8.158 1.00 0.00 C ATOM 664 C PHE B 24 -7.853 -6.170 -8.436 1.00 0.00 C ATOM 665 O PHE B 24 -8.313 -5.928 -9.556 1.00 0.00 O ATOM 666 CB PHE B 24 -5.540 -7.100 -8.101 1.00 0.00 C ATOM 667 CG PHE B 24 -4.896 -6.833 -9.451 1.00 0.00 C ATOM 668 CD1 PHE B 24 -4.972 -5.556 -10.043 1.00 0.00 C ATOM 669 CD2 PHE B 24 -4.222 -7.872 -10.118 1.00 0.00 C ATOM 670 CE1 PHE B 24 -4.352 -5.314 -11.284 1.00 0.00 C ATOM 671 CE2 PHE B 24 -3.621 -7.639 -11.366 1.00 0.00 C ATOM 672 CZ PHE B 24 -3.682 -6.360 -11.943 1.00 0.00 C ATOM 0 H PHE B 24 -7.593 -8.111 -10.057 1.00 0.00 H new ATOM 0 HA PHE B 24 -7.385 -7.842 -7.203 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.408 -6.220 -7.471 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.010 -7.921 -7.618 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -5.507 -4.762 -9.544 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -4.166 -8.853 -9.669 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.391 -4.330 -11.727 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.113 -8.441 -11.881 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.212 -6.179 -12.898 1.00 0.00 H new ATOM 682 N PHE B 25 -7.986 -5.329 -7.408 1.00 0.00 N ATOM 683 CA PHE B 25 -8.528 -3.970 -7.488 1.00 0.00 C ATOM 684 C PHE B 25 -7.415 -2.941 -7.766 1.00 0.00 C ATOM 685 O PHE B 25 -6.297 -3.065 -7.265 1.00 0.00 O ATOM 686 CB PHE B 25 -9.275 -3.653 -6.183 1.00 0.00 C ATOM 687 CG PHE B 25 -9.799 -2.231 -6.096 1.00 0.00 C ATOM 688 CD1 PHE B 25 -10.889 -1.828 -6.893 1.00 0.00 C ATOM 689 CD2 PHE B 25 -9.175 -1.299 -5.241 1.00 0.00 C ATOM 690 CE1 PHE B 25 -11.342 -0.499 -6.845 1.00 0.00 C ATOM 691 CE2 PHE B 25 -9.638 0.027 -5.190 1.00 0.00 C ATOM 692 CZ PHE B 25 -10.719 0.430 -5.992 1.00 0.00 C ATOM 0 H PHE B 25 -7.709 -5.585 -6.461 1.00 0.00 H new ATOM 0 HA PHE B 25 -9.227 -3.908 -8.322 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -10.112 -4.344 -6.080 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.606 -3.834 -5.341 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.376 -2.541 -7.541 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.342 -1.604 -4.626 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -12.171 -0.190 -7.465 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.161 0.739 -4.532 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.071 1.450 -5.954 1.00 0.00 H new ATOM 702 N TYR B 26 -7.732 -1.896 -8.533 1.00 0.00 N ATOM 703 CA TYR B 26 -6.879 -0.730 -8.764 1.00 0.00 C ATOM 704 C TYR B 26 -7.730 0.553 -8.756 1.00 0.00 C ATOM 705 O TYR B 26 -8.828 0.586 -9.320 1.00 0.00 O ATOM 706 CB TYR B 26 -6.137 -0.921 -10.095 1.00 0.00 C ATOM 707 CG TYR B 26 -5.253 0.247 -10.475 1.00 0.00 C ATOM 708 CD1 TYR B 26 -3.963 0.360 -9.927 1.00 0.00 C ATOM 709 CD2 TYR B 26 -5.740 1.239 -11.345 1.00 0.00 C ATOM 710 CE1 TYR B 26 -3.158 1.473 -10.236 1.00 0.00 C ATOM 711 CE2 TYR B 26 -4.932 2.349 -11.667 1.00 0.00 C ATOM 712 CZ TYR B 26 -3.640 2.471 -11.108 1.00 0.00 C ATOM 713 OH TYR B 26 -2.858 3.550 -11.394 1.00 0.00 O ATOM 0 H TYR B 26 -8.622 -1.837 -9.028 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.141 -0.630 -7.968 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.526 -1.822 -10.034 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.868 -1.084 -10.887 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -3.589 -0.409 -9.267 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.731 1.151 -11.766 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -2.172 1.562 -9.805 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -5.301 3.107 -12.342 1.00 0.00 H new ATOM 0 HH TYR B 26 -3.334 4.145 -12.010 1.00 0.00 H new