USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 611 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 39 TYR OH : rot 95:sc= -0.701! USER MOD Set 1.2: A 80 GLN :FLIP amide:sc= 0.3 F(o=-30,f=-28) USER MOD Set 1.3: A 83 HIS : no HD1:sc= -28! C(o=-28!,f=-42!) USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl -118:sc= -8.68! (180deg=-12.5!) USER MOD Single : A 28 SER OG : rot -174:sc= -6.07! USER MOD Single : A 30 GLN : amide:sc= -2.7 K(o=-2.7,f=-3.5!) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.0862 USER MOD Single : A 33 GLN : amide:sc= -0.206 K(o=-0.21,f=-2.1!) USER MOD Single : A 42 GLN :FLIP amide:sc= 0 F(o=-0.53,f=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 CYS SG : rot 130:sc= -0.0565 USER MOD Single : A 52 MET CE :methyl -113:sc= -5.48! (180deg=-9.67!) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0.0604! USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 SER OG : rot -100:sc= 0 USER MOD Single : A 67 THR OG1 : rot 100:sc= -3! USER MOD Single : A 69 MET CE :methyl 158:sc= -2.5! (180deg=-4.36!) USER MOD Single : A 71 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD Single : A 87 SER OG : rot 180:sc= 0 USER MOD Single : A 88 LYS NZ :NH3+ -172:sc= 0.0448 (180deg=0.0394) USER MOD Single : A 89 THR OG1 : rot 25:sc= 1.18 USER MOD Single : A 93 LYS NZ :NH3+ -140:sc= 0.198 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 20 -1.480 14.083 -0.213 1.00 0.00 N ATOM 2 CA CYS A 20 -2.150 12.750 -0.215 1.00 0.00 C ATOM 3 C CYS A 20 -1.683 11.927 -1.418 1.00 0.00 C ATOM 4 O CYS A 20 -0.842 12.353 -2.183 1.00 0.00 O ATOM 5 CB CYS A 20 -3.644 13.053 -0.320 1.00 0.00 C ATOM 6 SG CYS A 20 -3.982 13.876 -1.896 1.00 0.00 S ATOM 0 HA CYS A 20 -1.916 12.170 0.678 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.219 12.130 -0.249 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.956 13.688 0.509 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.253 14.133 -1.988 1.00 0.00 H new ATOM 14 N LYS A 21 -2.225 10.752 -1.589 1.00 0.00 N ATOM 15 CA LYS A 21 -1.811 9.904 -2.743 1.00 0.00 C ATOM 16 C LYS A 21 -2.593 8.588 -2.741 1.00 0.00 C ATOM 17 O LYS A 21 -3.523 8.407 -1.981 1.00 0.00 O ATOM 18 CB LYS A 21 -0.324 9.636 -2.526 1.00 0.00 C ATOM 19 CG LYS A 21 -0.124 8.898 -1.202 1.00 0.00 C ATOM 20 CD LYS A 21 1.368 8.837 -0.875 1.00 0.00 C ATOM 21 CE LYS A 21 1.945 7.510 -1.370 1.00 0.00 C ATOM 22 NZ LYS A 21 3.156 7.284 -0.533 1.00 0.00 N ATOM 0 H LYS A 21 -2.935 10.343 -0.981 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.004 10.390 -3.699 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.073 9.041 -3.349 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.228 10.576 -2.517 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.662 9.409 -0.403 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.534 7.890 -1.269 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.889 9.671 -1.346 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.520 8.933 0.200 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.227 6.699 -1.253 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.200 7.560 -2.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.609 6.391 -0.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.824 8.069 -0.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.881 7.234 0.469 1.00 0.00 H new ATOM 36 N MET A 22 -2.215 7.668 -3.585 1.00 0.00 N ATOM 37 CA MET A 22 -2.929 6.360 -3.634 1.00 0.00 C ATOM 38 C MET A 22 -1.941 5.214 -3.402 1.00 0.00 C ATOM 39 O MET A 22 -0.750 5.421 -3.288 1.00 0.00 O ATOM 40 CB MET A 22 -3.520 6.284 -5.042 1.00 0.00 C ATOM 41 CG MET A 22 -2.392 6.320 -6.074 1.00 0.00 C ATOM 42 SD MET A 22 -3.020 5.756 -7.676 1.00 0.00 S ATOM 43 CE MET A 22 -2.633 4.001 -7.465 1.00 0.00 C ATOM 0 H MET A 22 -1.442 7.765 -4.243 1.00 0.00 H new ATOM 0 HA MET A 22 -3.698 6.278 -2.866 1.00 0.00 H new ATOM 0 HB2 MET A 22 -4.101 5.368 -5.155 1.00 0.00 H new ATOM 0 HB3 MET A 22 -4.203 7.117 -5.206 1.00 0.00 H new ATOM 0 HG2 MET A 22 -1.998 7.332 -6.162 1.00 0.00 H new ATOM 0 HG3 MET A 22 -1.568 5.684 -5.750 1.00 0.00 H new ATOM 0 HE1 MET A 22 -1.919 3.692 -8.228 1.00 0.00 H new ATOM 0 HE2 MET A 22 -2.201 3.840 -6.477 1.00 0.00 H new ATOM 0 HE3 MET A 22 -3.546 3.413 -7.562 1.00 0.00 H new ATOM 53 N PHE A 23 -2.430 4.007 -3.332 1.00 0.00 N ATOM 54 CA PHE A 23 -1.521 2.846 -3.107 1.00 0.00 C ATOM 55 C PHE A 23 -2.057 1.615 -3.842 1.00 0.00 C ATOM 56 O PHE A 23 -3.227 1.527 -4.158 1.00 0.00 O ATOM 57 CB PHE A 23 -1.534 2.631 -1.590 1.00 0.00 C ATOM 58 CG PHE A 23 -1.109 1.217 -1.250 1.00 0.00 C ATOM 59 CD1 PHE A 23 -2.016 0.161 -1.382 1.00 0.00 C ATOM 60 CD2 PHE A 23 0.188 0.966 -0.789 1.00 0.00 C ATOM 61 CE1 PHE A 23 -1.629 -1.143 -1.052 1.00 0.00 C ATOM 62 CE2 PHE A 23 0.578 -0.336 -0.462 1.00 0.00 C ATOM 63 CZ PHE A 23 -0.331 -1.391 -0.592 1.00 0.00 C ATOM 0 H PHE A 23 -3.419 3.773 -3.421 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.512 3.019 -3.481 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -0.863 3.344 -1.110 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.533 2.821 -1.199 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.017 0.352 -1.739 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.890 1.780 -0.686 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.332 -1.957 -1.152 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.581 -0.527 -0.109 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.031 -2.397 -0.337 1.00 0.00 H new ATOM 73 N ILE A 24 -1.209 0.666 -4.116 1.00 0.00 N ATOM 74 CA ILE A 24 -1.657 -0.561 -4.833 1.00 0.00 C ATOM 75 C ILE A 24 -1.486 -1.775 -3.908 1.00 0.00 C ATOM 76 O ILE A 24 -0.487 -1.908 -3.229 1.00 0.00 O ATOM 77 CB ILE A 24 -0.748 -0.634 -6.062 1.00 0.00 C ATOM 78 CG1 ILE A 24 -0.648 0.756 -6.696 1.00 0.00 C ATOM 79 CG2 ILE A 24 -1.333 -1.605 -7.082 1.00 0.00 C ATOM 80 CD1 ILE A 24 -2.043 1.225 -7.116 1.00 0.00 C ATOM 0 H ILE A 24 -0.219 0.686 -3.873 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.707 -0.546 -5.126 1.00 0.00 H new ATOM 0 HB ILE A 24 0.240 -0.979 -5.759 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.214 1.461 -5.987 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.014 0.726 -7.562 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.681 -1.652 -7.954 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.415 -2.596 -6.636 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.322 -1.261 -7.386 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -1.974 2.215 -7.568 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.460 0.524 -7.840 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.691 1.270 -6.240 1.00 0.00 H new ATOM 92 N GLY A 25 -2.470 -2.638 -3.836 1.00 0.00 N ATOM 93 CA GLY A 25 -2.367 -3.804 -2.906 1.00 0.00 C ATOM 94 C GLY A 25 -2.284 -5.138 -3.654 1.00 0.00 C ATOM 95 O GLY A 25 -2.948 -5.354 -4.645 1.00 0.00 O ATOM 0 H GLY A 25 -3.333 -2.586 -4.377 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.485 -3.687 -2.277 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.232 -3.815 -2.243 1.00 0.00 H new ATOM 99 N GLY A 26 -1.478 -6.044 -3.151 1.00 0.00 N ATOM 100 CA GLY A 26 -1.339 -7.384 -3.792 1.00 0.00 C ATOM 101 C GLY A 26 -0.831 -7.209 -5.216 1.00 0.00 C ATOM 102 O GLY A 26 -1.302 -7.843 -6.139 1.00 0.00 O ATOM 0 H GLY A 26 -0.907 -5.908 -2.317 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.648 -8.004 -3.220 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.300 -7.899 -3.797 1.00 0.00 H new ATOM 106 N LEU A 27 0.112 -6.331 -5.402 1.00 0.00 N ATOM 107 CA LEU A 27 0.636 -6.087 -6.766 1.00 0.00 C ATOM 108 C LEU A 27 1.595 -7.198 -7.196 1.00 0.00 C ATOM 109 O LEU A 27 2.205 -7.863 -6.382 1.00 0.00 O ATOM 110 CB LEU A 27 1.314 -4.706 -6.691 1.00 0.00 C ATOM 111 CG LEU A 27 2.837 -4.834 -6.594 1.00 0.00 C ATOM 112 CD1 LEU A 27 3.457 -3.434 -6.608 1.00 0.00 C ATOM 113 CD2 LEU A 27 3.207 -5.543 -5.290 1.00 0.00 C ATOM 0 H LEU A 27 0.541 -5.772 -4.665 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.148 -6.093 -7.523 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.052 -4.122 -7.574 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.938 -4.161 -5.825 1.00 0.00 H new ATOM 0 HG LEU A 27 3.213 -5.412 -7.438 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.542 -3.516 -6.539 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.189 -2.927 -7.535 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.082 -2.861 -5.760 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.291 -5.634 -5.220 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.837 -4.965 -4.444 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.758 -6.536 -5.275 1.00 0.00 H new ATOM 125 N SER A 28 1.711 -7.407 -8.481 1.00 0.00 N ATOM 126 CA SER A 28 2.610 -8.479 -8.997 1.00 0.00 C ATOM 127 C SER A 28 3.901 -8.535 -8.180 1.00 0.00 C ATOM 128 O SER A 28 4.543 -7.532 -7.943 1.00 0.00 O ATOM 129 CB SER A 28 2.908 -8.086 -10.443 1.00 0.00 C ATOM 130 OG SER A 28 2.063 -8.823 -11.316 1.00 0.00 O ATOM 0 H SER A 28 1.218 -6.877 -9.199 1.00 0.00 H new ATOM 0 HA SER A 28 2.152 -9.465 -8.928 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.748 -7.017 -10.581 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.954 -8.285 -10.677 1.00 0.00 H new ATOM 0 HG SER A 28 2.316 -8.643 -12.245 1.00 0.00 H new ATOM 136 N TRP A 29 4.281 -9.702 -7.743 1.00 0.00 N ATOM 137 CA TRP A 29 5.528 -9.825 -6.937 1.00 0.00 C ATOM 138 C TRP A 29 6.761 -9.548 -7.804 1.00 0.00 C ATOM 139 O TRP A 29 7.783 -9.106 -7.318 1.00 0.00 O ATOM 140 CB TRP A 29 5.531 -11.270 -6.435 1.00 0.00 C ATOM 141 CG TRP A 29 5.654 -12.203 -7.596 1.00 0.00 C ATOM 142 CD1 TRP A 29 4.615 -12.766 -8.257 1.00 0.00 C ATOM 143 CD2 TRP A 29 6.863 -12.692 -8.244 1.00 0.00 C ATOM 144 NE1 TRP A 29 5.110 -13.570 -9.267 1.00 0.00 N ATOM 145 CE2 TRP A 29 6.491 -13.556 -9.300 1.00 0.00 C ATOM 146 CE3 TRP A 29 8.233 -12.470 -8.020 1.00 0.00 C ATOM 147 CZ2 TRP A 29 7.446 -14.179 -10.106 1.00 0.00 C ATOM 148 CZ3 TRP A 29 9.197 -13.095 -8.828 1.00 0.00 C ATOM 149 CH2 TRP A 29 8.803 -13.947 -9.869 1.00 0.00 C ATOM 0 H TRP A 29 3.783 -10.576 -7.909 1.00 0.00 H new ATOM 0 HA TRP A 29 5.560 -9.107 -6.117 1.00 0.00 H new ATOM 0 HB2 TRP A 29 6.359 -11.424 -5.743 1.00 0.00 H new ATOM 0 HB3 TRP A 29 4.613 -11.477 -5.885 1.00 0.00 H new ATOM 0 HD1 TRP A 29 3.570 -12.612 -8.032 1.00 0.00 H new ATOM 0 HE1 TRP A 29 4.527 -14.107 -9.909 1.00 0.00 H new ATOM 0 HE3 TRP A 29 8.546 -11.814 -7.221 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 7.138 -14.835 -10.907 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 10.247 -12.918 -8.646 1.00 0.00 H new ATOM 0 HH2 TRP A 29 9.549 -14.424 -10.488 1.00 0.00 H new ATOM 160 N GLN A 30 6.679 -9.807 -9.081 1.00 0.00 N ATOM 161 CA GLN A 30 7.848 -9.562 -9.961 1.00 0.00 C ATOM 162 C GLN A 30 7.830 -8.132 -10.498 1.00 0.00 C ATOM 163 O GLN A 30 8.806 -7.637 -11.024 1.00 0.00 O ATOM 164 CB GLN A 30 7.717 -10.575 -11.105 1.00 0.00 C ATOM 165 CG GLN A 30 6.686 -10.081 -12.127 1.00 0.00 C ATOM 166 CD GLN A 30 6.750 -10.954 -13.382 1.00 0.00 C ATOM 167 OE1 GLN A 30 6.372 -10.526 -14.454 1.00 0.00 O ATOM 168 NE2 GLN A 30 7.218 -12.169 -13.293 1.00 0.00 N ATOM 0 H GLN A 30 5.852 -10.177 -9.549 1.00 0.00 H new ATOM 0 HA GLN A 30 8.790 -9.679 -9.425 1.00 0.00 H new ATOM 0 HB2 GLN A 30 8.683 -10.716 -11.590 1.00 0.00 H new ATOM 0 HB3 GLN A 30 7.414 -11.545 -10.710 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.685 -10.118 -11.696 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.884 -9.041 -12.385 1.00 0.00 H new ATOM 0 HE21 GLN A 30 7.535 -12.529 -12.393 1.00 0.00 H new ATOM 0 HE22 GLN A 30 7.266 -12.759 -14.124 1.00 0.00 H new ATOM 177 N THR A 31 6.718 -7.477 -10.375 1.00 0.00 N ATOM 178 CA THR A 31 6.609 -6.084 -10.885 1.00 0.00 C ATOM 179 C THR A 31 7.737 -5.219 -10.317 1.00 0.00 C ATOM 180 O THR A 31 8.672 -5.711 -9.717 1.00 0.00 O ATOM 181 CB THR A 31 5.235 -5.590 -10.409 1.00 0.00 C ATOM 182 OG1 THR A 31 4.771 -4.578 -11.292 1.00 0.00 O ATOM 183 CG2 THR A 31 5.335 -5.021 -8.990 1.00 0.00 C ATOM 0 H THR A 31 5.872 -7.846 -9.941 1.00 0.00 H new ATOM 0 HA THR A 31 6.699 -6.031 -11.970 1.00 0.00 H new ATOM 0 HB THR A 31 4.538 -6.428 -10.403 1.00 0.00 H new ATOM 0 HG1 THR A 31 3.893 -4.261 -10.993 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.353 -4.675 -8.667 1.00 0.00 H new ATOM 0 HG22 THR A 31 5.688 -5.797 -8.311 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.035 -4.186 -8.981 1.00 0.00 H new ATOM 191 N THR A 32 7.649 -3.932 -10.496 1.00 0.00 N ATOM 192 CA THR A 32 8.710 -3.033 -9.961 1.00 0.00 C ATOM 193 C THR A 32 8.155 -1.620 -9.790 1.00 0.00 C ATOM 194 O THR A 32 6.959 -1.405 -9.835 1.00 0.00 O ATOM 195 CB THR A 32 9.825 -3.056 -11.008 1.00 0.00 C ATOM 196 OG1 THR A 32 10.964 -2.379 -10.497 1.00 0.00 O ATOM 197 CG2 THR A 32 9.348 -2.364 -12.282 1.00 0.00 C ATOM 0 H THR A 32 6.889 -3.463 -10.989 1.00 0.00 H new ATOM 0 HA THR A 32 9.073 -3.354 -8.985 1.00 0.00 H new ATOM 0 HB THR A 32 10.087 -4.089 -11.237 1.00 0.00 H new ATOM 0 HG1 THR A 32 11.681 -2.394 -11.165 1.00 0.00 H new ATOM 0 HG21 THR A 32 10.145 -2.382 -13.026 1.00 0.00 H new ATOM 0 HG22 THR A 32 8.474 -2.885 -12.673 1.00 0.00 H new ATOM 0 HG23 THR A 32 9.084 -1.330 -12.058 1.00 0.00 H new ATOM 205 N GLN A 33 9.005 -0.656 -9.586 1.00 0.00 N ATOM 206 CA GLN A 33 8.517 0.733 -9.405 1.00 0.00 C ATOM 207 C GLN A 33 8.200 1.357 -10.757 1.00 0.00 C ATOM 208 O GLN A 33 7.052 1.528 -11.111 1.00 0.00 O ATOM 209 CB GLN A 33 9.655 1.481 -8.705 1.00 0.00 C ATOM 210 CG GLN A 33 10.269 0.589 -7.624 1.00 0.00 C ATOM 211 CD GLN A 33 10.632 1.439 -6.406 1.00 0.00 C ATOM 212 OE1 GLN A 33 10.667 2.651 -6.484 1.00 0.00 O ATOM 213 NE2 GLN A 33 10.909 0.850 -5.276 1.00 0.00 N ATOM 0 H GLN A 33 10.017 -0.772 -9.537 1.00 0.00 H new ATOM 0 HA GLN A 33 7.600 0.773 -8.818 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.417 1.766 -9.431 1.00 0.00 H new ATOM 0 HB3 GLN A 33 9.278 2.402 -8.260 1.00 0.00 H new ATOM 0 HG2 GLN A 33 9.564 -0.192 -7.339 1.00 0.00 H new ATOM 0 HG3 GLN A 33 11.158 0.090 -8.011 1.00 0.00 H new ATOM 0 HE21 GLN A 33 10.880 -0.167 -5.211 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.155 1.407 -4.458 1.00 0.00 H new ATOM 222 N GLU A 34 9.194 1.695 -11.528 1.00 0.00 N ATOM 223 CA GLU A 34 8.899 2.288 -12.851 1.00 0.00 C ATOM 224 C GLU A 34 7.853 1.430 -13.543 1.00 0.00 C ATOM 225 O GLU A 34 6.894 1.925 -14.088 1.00 0.00 O ATOM 226 CB GLU A 34 10.219 2.273 -13.613 1.00 0.00 C ATOM 227 CG GLU A 34 10.551 3.700 -14.039 1.00 0.00 C ATOM 228 CD GLU A 34 11.909 4.106 -13.465 1.00 0.00 C ATOM 229 OE1 GLU A 34 12.891 3.471 -13.815 1.00 0.00 O ATOM 230 OE2 GLU A 34 11.946 5.044 -12.686 1.00 0.00 O ATOM 0 H GLU A 34 10.182 1.587 -11.300 1.00 0.00 H new ATOM 0 HA GLU A 34 8.507 3.303 -12.787 1.00 0.00 H new ATOM 0 HB2 GLU A 34 11.014 1.871 -12.985 1.00 0.00 H new ATOM 0 HB3 GLU A 34 10.144 1.625 -14.486 1.00 0.00 H new ATOM 0 HG2 GLU A 34 10.569 3.770 -15.127 1.00 0.00 H new ATOM 0 HG3 GLU A 34 9.778 4.384 -13.688 1.00 0.00 H new ATOM 237 N GLY A 35 8.014 0.138 -13.489 1.00 0.00 N ATOM 238 CA GLY A 35 7.004 -0.755 -14.112 1.00 0.00 C ATOM 239 C GLY A 35 5.630 -0.287 -13.651 1.00 0.00 C ATOM 240 O GLY A 35 4.665 -0.304 -14.393 1.00 0.00 O ATOM 0 H GLY A 35 8.799 -0.335 -13.042 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.077 -0.716 -15.199 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.175 -1.791 -13.818 1.00 0.00 H new ATOM 244 N LEU A 36 5.542 0.174 -12.434 1.00 0.00 N ATOM 245 CA LEU A 36 4.250 0.678 -11.938 1.00 0.00 C ATOM 246 C LEU A 36 4.023 2.053 -12.567 1.00 0.00 C ATOM 247 O LEU A 36 2.934 2.390 -12.983 1.00 0.00 O ATOM 248 CB LEU A 36 4.425 0.745 -10.413 1.00 0.00 C ATOM 249 CG LEU A 36 4.010 2.114 -9.881 1.00 0.00 C ATOM 250 CD1 LEU A 36 2.534 2.347 -10.199 1.00 0.00 C ATOM 251 CD2 LEU A 36 4.229 2.149 -8.372 1.00 0.00 C ATOM 0 H LEU A 36 6.314 0.220 -11.769 1.00 0.00 H new ATOM 0 HA LEU A 36 3.386 0.062 -12.189 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.825 -0.032 -9.939 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.465 0.548 -10.152 1.00 0.00 H new ATOM 0 HG LEU A 36 4.607 2.896 -10.350 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.230 3.323 -9.822 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.384 2.312 -11.278 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.933 1.572 -9.724 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.935 3.124 -7.984 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.627 1.374 -7.899 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.282 1.974 -8.153 1.00 0.00 H new ATOM 263 N ARG A 37 5.062 2.835 -12.658 1.00 0.00 N ATOM 264 CA ARG A 37 4.930 4.170 -13.281 1.00 0.00 C ATOM 265 C ARG A 37 4.448 3.988 -14.705 1.00 0.00 C ATOM 266 O ARG A 37 3.817 4.841 -15.293 1.00 0.00 O ATOM 267 CB ARG A 37 6.335 4.765 -13.249 1.00 0.00 C ATOM 268 CG ARG A 37 6.862 4.714 -11.819 1.00 0.00 C ATOM 269 CD ARG A 37 8.146 5.542 -11.716 1.00 0.00 C ATOM 270 NE ARG A 37 7.684 6.936 -11.467 1.00 0.00 N ATOM 271 CZ ARG A 37 8.557 7.894 -11.316 1.00 0.00 C ATOM 272 NH1 ARG A 37 9.285 8.280 -12.328 1.00 0.00 N ATOM 273 NH2 ARG A 37 8.700 8.469 -10.154 1.00 0.00 N ATOM 0 H ARG A 37 5.997 2.602 -12.325 1.00 0.00 H new ATOM 0 HA ARG A 37 4.220 4.820 -12.769 1.00 0.00 H new ATOM 0 HB2 ARG A 37 6.995 4.208 -13.914 1.00 0.00 H new ATOM 0 HB3 ARG A 37 6.316 5.794 -13.607 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.111 5.101 -11.130 1.00 0.00 H new ATOM 0 HG3 ARG A 37 7.059 3.682 -11.530 1.00 0.00 H new ATOM 0 HD2 ARG A 37 8.782 5.186 -10.906 1.00 0.00 H new ATOM 0 HD3 ARG A 37 8.732 5.478 -12.633 1.00 0.00 H new ATOM 0 HE ARG A 37 6.686 7.142 -11.415 1.00 0.00 H new ATOM 0 HH11 ARG A 37 9.172 7.833 -13.238 1.00 0.00 H new ATOM 0 HH12 ARG A 37 9.967 9.029 -12.209 1.00 0.00 H new ATOM 0 HH21 ARG A 37 8.129 8.170 -9.363 1.00 0.00 H new ATOM 0 HH22 ARG A 37 9.382 9.218 -10.036 1.00 0.00 H new ATOM 287 N GLU A 38 4.739 2.852 -15.245 1.00 0.00 N ATOM 288 CA GLU A 38 4.304 2.541 -16.621 1.00 0.00 C ATOM 289 C GLU A 38 2.882 2.007 -16.562 1.00 0.00 C ATOM 290 O GLU A 38 2.149 2.035 -17.530 1.00 0.00 O ATOM 291 CB GLU A 38 5.260 1.458 -17.128 1.00 0.00 C ATOM 292 CG GLU A 38 6.676 1.748 -16.638 1.00 0.00 C ATOM 293 CD GLU A 38 7.641 1.742 -17.824 1.00 0.00 C ATOM 294 OE1 GLU A 38 7.216 2.100 -18.910 1.00 0.00 O ATOM 295 OE2 GLU A 38 8.790 1.381 -17.627 1.00 0.00 O ATOM 0 H GLU A 38 5.269 2.112 -14.784 1.00 0.00 H new ATOM 0 HA GLU A 38 4.321 3.411 -17.277 1.00 0.00 H new ATOM 0 HB2 GLU A 38 4.936 0.479 -16.774 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.242 1.425 -18.217 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.707 2.715 -16.136 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.979 0.999 -15.906 1.00 0.00 H new ATOM 302 N TYR A 39 2.492 1.511 -15.419 1.00 0.00 N ATOM 303 CA TYR A 39 1.114 0.968 -15.291 1.00 0.00 C ATOM 304 C TYR A 39 0.118 2.084 -14.977 1.00 0.00 C ATOM 305 O TYR A 39 -0.922 2.198 -15.595 1.00 0.00 O ATOM 306 CB TYR A 39 1.159 -0.032 -14.138 1.00 0.00 C ATOM 307 CG TYR A 39 -0.197 -0.689 -14.012 1.00 0.00 C ATOM 308 CD1 TYR A 39 -1.267 0.016 -13.442 1.00 0.00 C ATOM 309 CD2 TYR A 39 -0.391 -1.995 -14.477 1.00 0.00 C ATOM 310 CE1 TYR A 39 -2.528 -0.586 -13.338 1.00 0.00 C ATOM 311 CE2 TYR A 39 -1.651 -2.597 -14.370 1.00 0.00 C ATOM 312 CZ TYR A 39 -2.718 -1.893 -13.802 1.00 0.00 C ATOM 313 OH TYR A 39 -3.959 -2.487 -13.700 1.00 0.00 O ATOM 0 H TYR A 39 3.064 1.459 -14.576 1.00 0.00 H new ATOM 0 HA TYR A 39 0.790 0.500 -16.220 1.00 0.00 H new ATOM 0 HB2 TYR A 39 1.927 -0.783 -14.320 1.00 0.00 H new ATOM 0 HB3 TYR A 39 1.421 0.474 -13.209 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -1.119 1.024 -13.083 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.431 -2.539 -14.918 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -3.352 -0.042 -12.900 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -1.799 -3.606 -14.726 1.00 0.00 H new ATOM 0 HH TYR A 39 -4.452 -2.361 -14.538 1.00 0.00 H new ATOM 323 N PHE A 40 0.430 2.907 -14.020 1.00 0.00 N ATOM 324 CA PHE A 40 -0.488 4.019 -13.656 1.00 0.00 C ATOM 325 C PHE A 40 -0.060 5.286 -14.387 1.00 0.00 C ATOM 326 O PHE A 40 -0.873 6.099 -14.775 1.00 0.00 O ATOM 327 CB PHE A 40 -0.340 4.180 -12.144 1.00 0.00 C ATOM 328 CG PHE A 40 -1.227 3.175 -11.447 1.00 0.00 C ATOM 329 CD1 PHE A 40 -2.605 3.404 -11.356 1.00 0.00 C ATOM 330 CD2 PHE A 40 -0.673 2.013 -10.897 1.00 0.00 C ATOM 331 CE1 PHE A 40 -3.429 2.473 -10.718 1.00 0.00 C ATOM 332 CE2 PHE A 40 -1.499 1.078 -10.258 1.00 0.00 C ATOM 333 CZ PHE A 40 -2.877 1.309 -10.169 1.00 0.00 C ATOM 0 H PHE A 40 1.287 2.858 -13.470 1.00 0.00 H new ATOM 0 HA PHE A 40 -1.524 3.822 -13.932 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.699 4.031 -11.851 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -0.613 5.192 -11.846 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -3.032 4.301 -11.779 1.00 0.00 H new ATOM 0 HD2 PHE A 40 0.390 1.837 -10.965 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -4.492 2.651 -10.648 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -1.073 0.180 -9.835 1.00 0.00 H new ATOM 0 HZ PHE A 40 -3.514 0.589 -9.677 1.00 0.00 H new ATOM 343 N GLY A 41 1.217 5.447 -14.594 1.00 0.00 N ATOM 344 CA GLY A 41 1.701 6.649 -15.321 1.00 0.00 C ATOM 345 C GLY A 41 1.196 6.580 -16.759 1.00 0.00 C ATOM 346 O GLY A 41 1.168 7.564 -17.470 1.00 0.00 O ATOM 0 H GLY A 41 1.944 4.799 -14.291 1.00 0.00 H new ATOM 0 HA2 GLY A 41 1.340 7.556 -14.836 1.00 0.00 H new ATOM 0 HA3 GLY A 41 2.790 6.690 -15.303 1.00 0.00 H new ATOM 350 N GLN A 42 0.784 5.415 -17.190 1.00 0.00 N ATOM 351 CA GLN A 42 0.268 5.273 -18.576 1.00 0.00 C ATOM 352 C GLN A 42 -0.925 6.207 -18.768 1.00 0.00 C ATOM 353 O GLN A 42 -1.032 6.909 -19.754 1.00 0.00 O ATOM 354 CB GLN A 42 -0.166 3.810 -18.694 1.00 0.00 C ATOM 355 CG GLN A 42 -1.090 3.646 -19.905 1.00 0.00 C ATOM 356 CD GLN A 42 -1.158 2.170 -20.303 1.00 0.00 C ATOM 357 OE1 GLN A 42 -0.920 1.253 -19.406 1.00 0.00 O flip ATOM 358 NE2 GLN A 42 -1.431 1.848 -21.442 1.00 0.00 N flip ATOM 0 H GLN A 42 0.784 4.557 -16.638 1.00 0.00 H new ATOM 0 HA GLN A 42 1.010 5.530 -19.331 1.00 0.00 H new ATOM 0 HB2 GLN A 42 0.708 3.168 -18.801 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -0.681 3.498 -17.785 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -2.088 4.015 -19.667 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -0.721 4.242 -20.740 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -1.617 2.564 -22.144 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -1.474 0.861 -21.697 1.00 0.00 H new ATOM 367 N PHE A 43 -1.816 6.226 -17.817 1.00 0.00 N ATOM 368 CA PHE A 43 -3.005 7.118 -17.917 1.00 0.00 C ATOM 369 C PHE A 43 -2.984 8.128 -16.767 1.00 0.00 C ATOM 370 O PHE A 43 -3.716 9.098 -16.762 1.00 0.00 O ATOM 371 CB PHE A 43 -4.214 6.188 -17.802 1.00 0.00 C ATOM 372 CG PHE A 43 -4.070 5.317 -16.576 1.00 0.00 C ATOM 373 CD1 PHE A 43 -4.103 5.892 -15.299 1.00 0.00 C ATOM 374 CD2 PHE A 43 -3.904 3.934 -16.717 1.00 0.00 C ATOM 375 CE1 PHE A 43 -3.970 5.083 -14.165 1.00 0.00 C ATOM 376 CE2 PHE A 43 -3.772 3.126 -15.581 1.00 0.00 C ATOM 377 CZ PHE A 43 -3.804 3.701 -14.306 1.00 0.00 C ATOM 0 H PHE A 43 -1.772 5.659 -16.970 1.00 0.00 H new ATOM 0 HA PHE A 43 -3.027 7.687 -18.847 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -5.131 6.774 -17.738 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -4.294 5.567 -18.694 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -4.231 6.959 -15.190 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -3.878 3.491 -17.701 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -3.996 5.526 -13.180 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -3.645 2.059 -15.689 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.701 3.078 -13.430 1.00 0.00 H new ATOM 387 N GLY A 44 -2.146 7.902 -15.791 1.00 0.00 N ATOM 388 CA GLY A 44 -2.067 8.843 -14.637 1.00 0.00 C ATOM 389 C GLY A 44 -0.599 9.144 -14.326 1.00 0.00 C ATOM 390 O GLY A 44 0.017 8.494 -13.506 1.00 0.00 O ATOM 0 H GLY A 44 -1.512 7.105 -15.743 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -2.598 9.766 -14.870 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -2.553 8.407 -13.764 1.00 0.00 H new ATOM 394 N GLU A 45 -0.036 10.124 -14.980 1.00 0.00 N ATOM 395 CA GLU A 45 1.391 10.471 -14.732 1.00 0.00 C ATOM 396 C GLU A 45 1.702 10.407 -13.235 1.00 0.00 C ATOM 397 O GLU A 45 1.332 11.280 -12.475 1.00 0.00 O ATOM 398 CB GLU A 45 1.549 11.899 -15.254 1.00 0.00 C ATOM 399 CG GLU A 45 0.498 12.799 -14.603 1.00 0.00 C ATOM 400 CD GLU A 45 -0.474 13.304 -15.671 1.00 0.00 C ATOM 401 OE1 GLU A 45 -0.894 12.502 -16.489 1.00 0.00 O ATOM 402 OE2 GLU A 45 -0.784 14.484 -15.651 1.00 0.00 O ATOM 0 H GLU A 45 -0.506 10.701 -15.678 1.00 0.00 H new ATOM 0 HA GLU A 45 2.074 9.780 -15.225 1.00 0.00 H new ATOM 0 HB2 GLU A 45 2.549 12.270 -15.031 1.00 0.00 H new ATOM 0 HB3 GLU A 45 1.437 11.916 -16.338 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -0.044 12.247 -13.835 1.00 0.00 H new ATOM 0 HG3 GLU A 45 0.981 13.642 -14.108 1.00 0.00 H new ATOM 409 N VAL A 46 2.377 9.378 -12.805 1.00 0.00 N ATOM 410 CA VAL A 46 2.707 9.256 -11.354 1.00 0.00 C ATOM 411 C VAL A 46 4.042 9.936 -11.049 1.00 0.00 C ATOM 412 O VAL A 46 4.974 9.880 -11.828 1.00 0.00 O ATOM 413 CB VAL A 46 2.804 7.752 -11.087 1.00 0.00 C ATOM 414 CG1 VAL A 46 3.730 7.101 -12.118 1.00 0.00 C ATOM 415 CG2 VAL A 46 3.373 7.524 -9.684 1.00 0.00 C ATOM 0 H VAL A 46 2.715 8.616 -13.393 1.00 0.00 H new ATOM 0 HA VAL A 46 1.956 9.735 -10.726 1.00 0.00 H new ATOM 0 HB VAL A 46 1.811 7.308 -11.162 1.00 0.00 H new ATOM 0 HG11 VAL A 46 3.796 6.031 -11.923 1.00 0.00 H new ATOM 0 HG12 VAL A 46 3.331 7.264 -13.119 1.00 0.00 H new ATOM 0 HG13 VAL A 46 4.723 7.544 -12.046 1.00 0.00 H new ATOM 0 HG21 VAL A 46 3.444 6.454 -9.490 1.00 0.00 H new ATOM 0 HG22 VAL A 46 4.365 7.971 -9.616 1.00 0.00 H new ATOM 0 HG23 VAL A 46 2.716 7.984 -8.946 1.00 0.00 H new ATOM 425 N LYS A 47 4.143 10.575 -9.916 1.00 0.00 N ATOM 426 CA LYS A 47 5.419 11.255 -9.555 1.00 0.00 C ATOM 427 C LYS A 47 6.037 10.575 -8.331 1.00 0.00 C ATOM 428 O LYS A 47 7.229 10.639 -8.107 1.00 0.00 O ATOM 429 CB LYS A 47 5.025 12.698 -9.234 1.00 0.00 C ATOM 430 CG LYS A 47 5.112 13.543 -10.507 1.00 0.00 C ATOM 431 CD LYS A 47 5.707 14.913 -10.172 1.00 0.00 C ATOM 432 CE LYS A 47 4.600 15.841 -9.666 1.00 0.00 C ATOM 433 NZ LYS A 47 5.121 16.392 -8.386 1.00 0.00 N ATOM 0 H LYS A 47 3.397 10.656 -9.225 1.00 0.00 H new ATOM 0 HA LYS A 47 6.159 11.211 -10.354 1.00 0.00 H new ATOM 0 HB2 LYS A 47 4.012 12.729 -8.832 1.00 0.00 H new ATOM 0 HB3 LYS A 47 5.685 13.105 -8.468 1.00 0.00 H new ATOM 0 HG2 LYS A 47 5.730 13.038 -11.250 1.00 0.00 H new ATOM 0 HG3 LYS A 47 4.121 13.663 -10.945 1.00 0.00 H new ATOM 0 HD2 LYS A 47 6.483 14.809 -9.414 1.00 0.00 H new ATOM 0 HD3 LYS A 47 6.180 15.342 -11.056 1.00 0.00 H new ATOM 0 HE2 LYS A 47 4.391 16.635 -10.383 1.00 0.00 H new ATOM 0 HE3 LYS A 47 3.668 15.297 -9.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 4.418 17.039 -7.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 5.304 15.613 -7.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 6.005 16.909 -8.565 1.00 0.00 H new ATOM 447 N GLU A 48 5.231 9.916 -7.543 1.00 0.00 N ATOM 448 CA GLU A 48 5.769 9.223 -6.336 1.00 0.00 C ATOM 449 C GLU A 48 5.266 7.777 -6.289 1.00 0.00 C ATOM 450 O GLU A 48 4.084 7.520 -6.360 1.00 0.00 O ATOM 451 CB GLU A 48 5.229 10.018 -5.146 1.00 0.00 C ATOM 452 CG GLU A 48 6.356 10.853 -4.535 1.00 0.00 C ATOM 453 CD GLU A 48 5.906 12.310 -4.411 1.00 0.00 C ATOM 454 OE1 GLU A 48 5.063 12.717 -5.194 1.00 0.00 O ATOM 455 OE2 GLU A 48 6.412 12.994 -3.536 1.00 0.00 O ATOM 0 H GLU A 48 4.224 9.827 -7.682 1.00 0.00 H new ATOM 0 HA GLU A 48 6.858 9.181 -6.336 1.00 0.00 H new ATOM 0 HB2 GLU A 48 4.415 10.667 -5.468 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.819 9.339 -4.398 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.623 10.460 -3.554 1.00 0.00 H new ATOM 0 HG3 GLU A 48 7.248 10.789 -5.158 1.00 0.00 H new ATOM 462 N CYS A 49 6.154 6.831 -6.172 1.00 0.00 N ATOM 463 CA CYS A 49 5.724 5.401 -6.123 1.00 0.00 C ATOM 464 C CYS A 49 6.709 4.580 -5.288 1.00 0.00 C ATOM 465 O CYS A 49 7.876 4.906 -5.196 1.00 0.00 O ATOM 466 CB CYS A 49 5.736 4.924 -7.579 1.00 0.00 C ATOM 467 SG CYS A 49 7.246 5.497 -8.401 1.00 0.00 S ATOM 0 H CYS A 49 7.161 6.983 -6.108 1.00 0.00 H new ATOM 0 HA CYS A 49 4.741 5.287 -5.665 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.682 3.836 -7.615 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.859 5.304 -8.103 1.00 0.00 H new ATOM 0 HG CYS A 49 7.819 4.497 -9.001 1.00 0.00 H new ATOM 473 N LEU A 50 6.257 3.515 -4.681 1.00 0.00 N ATOM 474 CA LEU A 50 7.187 2.686 -3.863 1.00 0.00 C ATOM 475 C LEU A 50 6.747 1.215 -3.867 1.00 0.00 C ATOM 476 O LEU A 50 5.592 0.903 -3.699 1.00 0.00 O ATOM 477 CB LEU A 50 7.139 3.309 -2.457 1.00 0.00 C ATOM 478 CG LEU A 50 6.240 2.500 -1.515 1.00 0.00 C ATOM 479 CD1 LEU A 50 7.025 1.314 -0.958 1.00 0.00 C ATOM 480 CD2 LEU A 50 5.784 3.399 -0.368 1.00 0.00 C ATOM 0 H LEU A 50 5.292 3.186 -4.716 1.00 0.00 H new ATOM 0 HA LEU A 50 8.204 2.683 -4.254 1.00 0.00 H new ATOM 0 HB2 LEU A 50 8.147 3.359 -2.046 1.00 0.00 H new ATOM 0 HB3 LEU A 50 6.770 4.333 -2.524 1.00 0.00 H new ATOM 0 HG LEU A 50 5.370 2.131 -2.059 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.387 0.738 -0.288 1.00 0.00 H new ATOM 0 HD12 LEU A 50 7.356 0.679 -1.780 1.00 0.00 H new ATOM 0 HD13 LEU A 50 7.893 1.678 -0.408 1.00 0.00 H new ATOM 0 HD21 LEU A 50 5.144 2.831 0.307 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.655 3.762 0.178 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.228 4.246 -0.769 1.00 0.00 H new ATOM 492 N VAL A 51 7.657 0.304 -4.062 1.00 0.00 N ATOM 493 CA VAL A 51 7.262 -1.135 -4.077 1.00 0.00 C ATOM 494 C VAL A 51 7.940 -1.894 -2.937 1.00 0.00 C ATOM 495 O VAL A 51 9.121 -1.749 -2.692 1.00 0.00 O ATOM 496 CB VAL A 51 7.732 -1.670 -5.425 1.00 0.00 C ATOM 497 CG1 VAL A 51 7.536 -3.188 -5.463 1.00 0.00 C ATOM 498 CG2 VAL A 51 6.907 -1.022 -6.537 1.00 0.00 C ATOM 0 H VAL A 51 8.649 0.488 -4.211 1.00 0.00 H new ATOM 0 HA VAL A 51 6.188 -1.258 -3.942 1.00 0.00 H new ATOM 0 HB VAL A 51 8.787 -1.436 -5.568 1.00 0.00 H new ATOM 0 HG11 VAL A 51 7.871 -3.574 -6.426 1.00 0.00 H new ATOM 0 HG12 VAL A 51 8.117 -3.650 -4.665 1.00 0.00 H new ATOM 0 HG13 VAL A 51 6.480 -3.422 -5.326 1.00 0.00 H new ATOM 0 HG21 VAL A 51 7.239 -1.401 -7.504 1.00 0.00 H new ATOM 0 HG22 VAL A 51 5.853 -1.262 -6.395 1.00 0.00 H new ATOM 0 HG23 VAL A 51 7.040 0.059 -6.506 1.00 0.00 H new ATOM 508 N MET A 52 7.197 -2.708 -2.242 1.00 0.00 N ATOM 509 CA MET A 52 7.788 -3.485 -1.121 1.00 0.00 C ATOM 510 C MET A 52 7.422 -4.967 -1.278 1.00 0.00 C ATOM 511 O MET A 52 6.401 -5.311 -1.845 1.00 0.00 O ATOM 512 CB MET A 52 7.164 -2.869 0.140 1.00 0.00 C ATOM 513 CG MET A 52 6.872 -3.948 1.187 1.00 0.00 C ATOM 514 SD MET A 52 7.144 -3.280 2.850 1.00 0.00 S ATOM 515 CE MET A 52 6.523 -1.606 2.543 1.00 0.00 C ATOM 0 H MET A 52 6.203 -2.868 -2.403 1.00 0.00 H new ATOM 0 HA MET A 52 8.876 -3.441 -1.084 1.00 0.00 H new ATOM 0 HB2 MET A 52 7.840 -2.124 0.559 1.00 0.00 H new ATOM 0 HB3 MET A 52 6.241 -2.351 -0.122 1.00 0.00 H new ATOM 0 HG2 MET A 52 5.843 -4.295 1.088 1.00 0.00 H new ATOM 0 HG3 MET A 52 7.516 -4.811 1.022 1.00 0.00 H new ATOM 0 HE1 MET A 52 7.346 -0.895 2.609 1.00 0.00 H new ATOM 0 HE2 MET A 52 6.082 -1.559 1.548 1.00 0.00 H new ATOM 0 HE3 MET A 52 5.767 -1.356 3.287 1.00 0.00 H new ATOM 525 N ARG A 53 8.249 -5.839 -0.773 1.00 0.00 N ATOM 526 CA ARG A 53 7.965 -7.288 -0.879 1.00 0.00 C ATOM 527 C ARG A 53 8.508 -8.025 0.348 1.00 0.00 C ATOM 528 O ARG A 53 7.769 -8.634 1.095 1.00 0.00 O ATOM 529 CB ARG A 53 8.689 -7.744 -2.149 1.00 0.00 C ATOM 530 CG ARG A 53 7.915 -7.266 -3.379 1.00 0.00 C ATOM 531 CD ARG A 53 8.658 -6.097 -4.032 1.00 0.00 C ATOM 532 NE ARG A 53 9.978 -6.656 -4.437 1.00 0.00 N ATOM 533 CZ ARG A 53 10.940 -5.855 -4.807 1.00 0.00 C ATOM 534 NH1 ARG A 53 10.887 -5.262 -5.968 1.00 0.00 N ATOM 535 NH2 ARG A 53 11.957 -5.648 -4.016 1.00 0.00 N ATOM 0 H ARG A 53 9.115 -5.603 -0.288 1.00 0.00 H new ATOM 0 HA ARG A 53 6.896 -7.497 -0.925 1.00 0.00 H new ATOM 0 HB2 ARG A 53 9.703 -7.343 -2.166 1.00 0.00 H new ATOM 0 HB3 ARG A 53 8.776 -8.831 -2.161 1.00 0.00 H new ATOM 0 HG2 ARG A 53 7.804 -8.083 -4.092 1.00 0.00 H new ATOM 0 HG3 ARG A 53 6.910 -6.956 -3.091 1.00 0.00 H new ATOM 0 HD2 ARG A 53 8.111 -5.714 -4.893 1.00 0.00 H new ATOM 0 HD3 ARG A 53 8.778 -5.267 -3.335 1.00 0.00 H new ATOM 0 HE ARG A 53 10.130 -7.665 -4.425 1.00 0.00 H new ATOM 0 HH11 ARG A 53 10.093 -5.424 -6.588 1.00 0.00 H new ATOM 0 HH12 ARG A 53 11.639 -4.636 -6.256 1.00 0.00 H new ATOM 0 HH21 ARG A 53 12.000 -6.112 -3.109 1.00 0.00 H new ATOM 0 HH22 ARG A 53 12.709 -5.022 -4.305 1.00 0.00 H new ATOM 549 N ASP A 54 9.793 -7.971 0.563 1.00 0.00 N ATOM 550 CA ASP A 54 10.383 -8.666 1.744 1.00 0.00 C ATOM 551 C ASP A 54 11.298 -7.707 2.515 1.00 0.00 C ATOM 552 O ASP A 54 12.490 -7.671 2.285 1.00 0.00 O ATOM 553 CB ASP A 54 11.191 -9.825 1.157 1.00 0.00 C ATOM 554 CG ASP A 54 10.521 -11.154 1.514 1.00 0.00 C ATOM 555 OD1 ASP A 54 9.528 -11.125 2.223 1.00 0.00 O ATOM 556 OD2 ASP A 54 11.015 -12.179 1.074 1.00 0.00 O ATOM 0 H ASP A 54 10.461 -7.476 -0.027 1.00 0.00 H new ATOM 0 HA ASP A 54 9.623 -9.014 2.444 1.00 0.00 H new ATOM 0 HB2 ASP A 54 11.260 -9.721 0.074 1.00 0.00 H new ATOM 0 HB3 ASP A 54 12.209 -9.804 1.545 1.00 0.00 H new ATOM 561 N PRO A 55 10.707 -6.954 3.410 1.00 0.00 N ATOM 562 CA PRO A 55 11.478 -5.981 4.221 1.00 0.00 C ATOM 563 C PRO A 55 12.511 -6.698 5.096 1.00 0.00 C ATOM 564 O PRO A 55 13.691 -6.698 4.806 1.00 0.00 O ATOM 565 CB PRO A 55 10.394 -5.324 5.081 1.00 0.00 C ATOM 566 CG PRO A 55 9.031 -5.952 4.728 1.00 0.00 C ATOM 567 CD PRO A 55 9.247 -7.030 3.657 1.00 0.00 C ATOM 0 HA PRO A 55 12.045 -5.269 3.621 1.00 0.00 H new ATOM 0 HB2 PRO A 55 10.613 -5.468 6.139 1.00 0.00 H new ATOM 0 HB3 PRO A 55 10.371 -4.249 4.903 1.00 0.00 H new ATOM 0 HG2 PRO A 55 8.575 -6.389 5.617 1.00 0.00 H new ATOM 0 HG3 PRO A 55 8.346 -5.187 4.361 1.00 0.00 H new ATOM 0 HD2 PRO A 55 8.946 -8.017 4.009 1.00 0.00 H new ATOM 0 HD3 PRO A 55 8.672 -6.825 2.754 1.00 0.00 H new ATOM 575 N LEU A 56 12.078 -7.299 6.172 1.00 0.00 N ATOM 576 CA LEU A 56 13.029 -8.000 7.066 1.00 0.00 C ATOM 577 C LEU A 56 12.636 -9.469 7.243 1.00 0.00 C ATOM 578 O LEU A 56 13.469 -10.318 7.488 1.00 0.00 O ATOM 579 CB LEU A 56 12.940 -7.247 8.395 1.00 0.00 C ATOM 580 CG LEU A 56 11.671 -7.659 9.145 1.00 0.00 C ATOM 581 CD1 LEU A 56 12.007 -8.752 10.159 1.00 0.00 C ATOM 582 CD2 LEU A 56 11.096 -6.445 9.880 1.00 0.00 C ATOM 0 H LEU A 56 11.102 -7.332 6.467 1.00 0.00 H new ATOM 0 HA LEU A 56 14.042 -8.006 6.663 1.00 0.00 H new ATOM 0 HB2 LEU A 56 13.818 -7.462 9.004 1.00 0.00 H new ATOM 0 HB3 LEU A 56 12.933 -6.172 8.214 1.00 0.00 H new ATOM 0 HG LEU A 56 10.937 -8.037 8.433 1.00 0.00 H new ATOM 0 HD11 LEU A 56 11.102 -9.044 10.692 1.00 0.00 H new ATOM 0 HD12 LEU A 56 12.417 -9.618 9.639 1.00 0.00 H new ATOM 0 HD13 LEU A 56 12.742 -8.375 10.870 1.00 0.00 H new ATOM 0 HD21 LEU A 56 10.192 -6.738 10.414 1.00 0.00 H new ATOM 0 HD22 LEU A 56 11.832 -6.068 10.591 1.00 0.00 H new ATOM 0 HD23 LEU A 56 10.854 -5.664 9.159 1.00 0.00 H new ATOM 594 N THR A 57 11.374 -9.777 7.126 1.00 0.00 N ATOM 595 CA THR A 57 10.936 -11.194 7.296 1.00 0.00 C ATOM 596 C THR A 57 10.016 -11.611 6.139 1.00 0.00 C ATOM 597 O THR A 57 10.380 -11.514 4.985 1.00 0.00 O ATOM 598 CB THR A 57 10.189 -11.214 8.632 1.00 0.00 C ATOM 599 OG1 THR A 57 9.551 -12.474 8.796 1.00 0.00 O ATOM 600 CG2 THR A 57 9.140 -10.101 8.649 1.00 0.00 C ATOM 0 H THR A 57 10.628 -9.112 6.921 1.00 0.00 H new ATOM 0 HA THR A 57 11.772 -11.894 7.290 1.00 0.00 H new ATOM 0 HB THR A 57 10.895 -11.055 9.447 1.00 0.00 H new ATOM 0 HG1 THR A 57 9.073 -12.490 9.652 1.00 0.00 H new ATOM 0 HG21 THR A 57 8.609 -10.116 9.601 1.00 0.00 H new ATOM 0 HG22 THR A 57 9.631 -9.136 8.523 1.00 0.00 H new ATOM 0 HG23 THR A 57 8.431 -10.256 7.835 1.00 0.00 H new ATOM 608 N LYS A 58 8.825 -12.069 6.433 1.00 0.00 N ATOM 609 CA LYS A 58 7.902 -12.479 5.349 1.00 0.00 C ATOM 610 C LYS A 58 6.487 -11.986 5.652 1.00 0.00 C ATOM 611 O LYS A 58 5.543 -12.316 4.961 1.00 0.00 O ATOM 612 CB LYS A 58 7.956 -14.011 5.317 1.00 0.00 C ATOM 613 CG LYS A 58 7.685 -14.581 6.713 1.00 0.00 C ATOM 614 CD LYS A 58 6.179 -14.756 6.915 1.00 0.00 C ATOM 615 CE LYS A 58 5.825 -14.479 8.379 1.00 0.00 C ATOM 616 NZ LYS A 58 5.097 -15.696 8.836 1.00 0.00 N ATOM 0 H LYS A 58 8.458 -12.174 7.379 1.00 0.00 H new ATOM 0 HA LYS A 58 8.185 -12.055 4.386 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.219 -14.393 4.611 1.00 0.00 H new ATOM 0 HB3 LYS A 58 8.934 -14.340 4.966 1.00 0.00 H new ATOM 0 HG2 LYS A 58 8.191 -15.539 6.830 1.00 0.00 H new ATOM 0 HG3 LYS A 58 8.089 -13.913 7.474 1.00 0.00 H new ATOM 0 HD2 LYS A 58 5.632 -14.075 6.262 1.00 0.00 H new ATOM 0 HD3 LYS A 58 5.880 -15.768 6.643 1.00 0.00 H new ATOM 0 HE2 LYS A 58 6.721 -14.307 8.976 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.204 -13.589 8.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 4.821 -15.582 9.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 4.246 -15.830 8.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 5.716 -16.527 8.741 1.00 0.00 H new ATOM 630 N ARG A 59 6.331 -11.195 6.679 1.00 0.00 N ATOM 631 CA ARG A 59 4.977 -10.679 7.022 1.00 0.00 C ATOM 632 C ARG A 59 4.401 -9.891 5.841 1.00 0.00 C ATOM 633 O ARG A 59 3.226 -9.966 5.546 1.00 0.00 O ATOM 634 CB ARG A 59 5.189 -9.771 8.236 1.00 0.00 C ATOM 635 CG ARG A 59 6.270 -8.730 7.931 1.00 0.00 C ATOM 636 CD ARG A 59 5.634 -7.518 7.255 1.00 0.00 C ATOM 637 NE ARG A 59 5.480 -6.511 8.341 1.00 0.00 N ATOM 638 CZ ARG A 59 4.969 -5.340 8.079 1.00 0.00 C ATOM 639 NH1 ARG A 59 5.565 -4.542 7.236 1.00 0.00 N ATOM 640 NH2 ARG A 59 3.861 -4.967 8.660 1.00 0.00 N ATOM 0 H ARG A 59 7.083 -10.885 7.294 1.00 0.00 H new ATOM 0 HA ARG A 59 4.270 -11.479 7.241 1.00 0.00 H new ATOM 0 HB2 ARG A 59 4.255 -9.272 8.494 1.00 0.00 H new ATOM 0 HB3 ARG A 59 5.481 -10.368 9.100 1.00 0.00 H new ATOM 0 HG2 ARG A 59 6.768 -8.426 8.852 1.00 0.00 H new ATOM 0 HG3 ARG A 59 7.033 -9.162 7.284 1.00 0.00 H new ATOM 0 HD2 ARG A 59 6.264 -7.138 6.451 1.00 0.00 H new ATOM 0 HD3 ARG A 59 4.671 -7.772 6.813 1.00 0.00 H new ATOM 0 HE ARG A 59 5.775 -6.737 9.291 1.00 0.00 H new ATOM 0 HH11 ARG A 59 6.430 -4.834 6.782 1.00 0.00 H new ATOM 0 HH12 ARG A 59 5.165 -3.626 7.031 1.00 0.00 H new ATOM 0 HH21 ARG A 59 3.395 -5.591 9.319 1.00 0.00 H new ATOM 0 HH22 ARG A 59 3.461 -4.051 8.455 1.00 0.00 H new ATOM 654 N SER A 60 5.223 -9.138 5.161 1.00 0.00 N ATOM 655 CA SER A 60 4.726 -8.351 4.000 1.00 0.00 C ATOM 656 C SER A 60 3.888 -9.244 3.078 1.00 0.00 C ATOM 657 O SER A 60 3.845 -10.449 3.237 1.00 0.00 O ATOM 658 CB SER A 60 5.986 -7.871 3.283 1.00 0.00 C ATOM 659 OG SER A 60 6.084 -6.458 3.402 1.00 0.00 O ATOM 0 H SER A 60 6.218 -9.035 5.361 1.00 0.00 H new ATOM 0 HA SER A 60 4.088 -7.521 4.303 1.00 0.00 H new ATOM 0 HB2 SER A 60 6.867 -8.346 3.714 1.00 0.00 H new ATOM 0 HB3 SER A 60 5.952 -8.158 2.232 1.00 0.00 H new ATOM 0 HG SER A 60 5.769 -6.037 2.575 1.00 0.00 H new ATOM 665 N ARG A 61 3.219 -8.667 2.116 1.00 0.00 N ATOM 666 CA ARG A 61 2.386 -9.492 1.193 1.00 0.00 C ATOM 667 C ARG A 61 2.710 -9.170 -0.272 1.00 0.00 C ATOM 668 O ARG A 61 2.423 -9.946 -1.163 1.00 0.00 O ATOM 669 CB ARG A 61 0.938 -9.122 1.523 1.00 0.00 C ATOM 670 CG ARG A 61 0.606 -7.751 0.931 1.00 0.00 C ATOM 671 CD ARG A 61 -0.888 -7.470 1.107 1.00 0.00 C ATOM 672 NE ARG A 61 -1.574 -8.666 0.543 1.00 0.00 N ATOM 673 CZ ARG A 61 -2.011 -8.649 -0.686 1.00 0.00 C ATOM 674 NH1 ARG A 61 -2.888 -7.755 -1.055 1.00 0.00 N ATOM 675 NH2 ARG A 61 -1.572 -9.526 -1.547 1.00 0.00 N ATOM 0 H ARG A 61 3.213 -7.664 1.930 1.00 0.00 H new ATOM 0 HA ARG A 61 2.574 -10.558 1.321 1.00 0.00 H new ATOM 0 HB2 ARG A 61 0.260 -9.875 1.122 1.00 0.00 H new ATOM 0 HB3 ARG A 61 0.794 -9.106 2.603 1.00 0.00 H new ATOM 0 HG2 ARG A 61 1.194 -6.977 1.425 1.00 0.00 H new ATOM 0 HG3 ARG A 61 0.870 -7.725 -0.126 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -1.142 -7.328 2.157 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -1.183 -6.561 0.582 1.00 0.00 H new ATOM 0 HE ARG A 61 -1.702 -9.499 1.118 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -3.232 -7.070 -0.382 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -3.230 -7.742 -2.016 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -0.887 -10.225 -1.259 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -1.914 -9.513 -2.508 1.00 0.00 H new ATOM 689 N GLY A 62 3.305 -8.035 -0.535 1.00 0.00 N ATOM 690 CA GLY A 62 3.641 -7.682 -1.944 1.00 0.00 C ATOM 691 C GLY A 62 2.706 -6.575 -2.437 1.00 0.00 C ATOM 692 O GLY A 62 1.598 -6.828 -2.867 1.00 0.00 O ATOM 0 H GLY A 62 3.571 -7.341 0.163 1.00 0.00 H new ATOM 0 HA2 GLY A 62 4.678 -7.351 -2.009 1.00 0.00 H new ATOM 0 HA3 GLY A 62 3.547 -8.561 -2.581 1.00 0.00 H new ATOM 696 N PHE A 63 3.145 -5.346 -2.383 1.00 0.00 N ATOM 697 CA PHE A 63 2.274 -4.229 -2.854 1.00 0.00 C ATOM 698 C PHE A 63 3.128 -3.023 -3.253 1.00 0.00 C ATOM 699 O PHE A 63 4.319 -3.138 -3.464 1.00 0.00 O ATOM 700 CB PHE A 63 1.383 -3.887 -1.662 1.00 0.00 C ATOM 701 CG PHE A 63 2.240 -3.619 -0.449 1.00 0.00 C ATOM 702 CD1 PHE A 63 2.920 -2.402 -0.329 1.00 0.00 C ATOM 703 CD2 PHE A 63 2.351 -4.585 0.557 1.00 0.00 C ATOM 704 CE1 PHE A 63 3.712 -2.149 0.797 1.00 0.00 C ATOM 705 CE2 PHE A 63 3.143 -4.333 1.685 1.00 0.00 C ATOM 706 CZ PHE A 63 3.823 -3.115 1.804 1.00 0.00 C ATOM 0 H PHE A 63 4.063 -5.068 -2.036 1.00 0.00 H new ATOM 0 HA PHE A 63 1.688 -4.506 -3.731 1.00 0.00 H new ATOM 0 HB2 PHE A 63 0.774 -3.012 -1.890 1.00 0.00 H new ATOM 0 HB3 PHE A 63 0.697 -4.710 -1.460 1.00 0.00 H new ATOM 0 HD1 PHE A 63 2.834 -1.657 -1.106 1.00 0.00 H new ATOM 0 HD2 PHE A 63 1.826 -5.524 0.464 1.00 0.00 H new ATOM 0 HE1 PHE A 63 4.237 -1.210 0.889 1.00 0.00 H new ATOM 0 HE2 PHE A 63 3.229 -5.078 2.462 1.00 0.00 H new ATOM 0 HZ PHE A 63 4.434 -2.921 2.673 1.00 0.00 H new ATOM 716 N GLY A 64 2.530 -1.866 -3.359 1.00 0.00 N ATOM 717 CA GLY A 64 3.319 -0.665 -3.748 1.00 0.00 C ATOM 718 C GLY A 64 2.507 0.609 -3.495 1.00 0.00 C ATOM 719 O GLY A 64 1.383 0.569 -3.035 1.00 0.00 O ATOM 0 H GLY A 64 1.537 -1.703 -3.194 1.00 0.00 H new ATOM 0 HA2 GLY A 64 4.248 -0.632 -3.179 1.00 0.00 H new ATOM 0 HA3 GLY A 64 3.593 -0.727 -4.801 1.00 0.00 H new ATOM 723 N PHE A 65 3.087 1.737 -3.796 1.00 0.00 N ATOM 724 CA PHE A 65 2.394 3.037 -3.590 1.00 0.00 C ATOM 725 C PHE A 65 2.471 3.857 -4.873 1.00 0.00 C ATOM 726 O PHE A 65 3.379 3.698 -5.665 1.00 0.00 O ATOM 727 CB PHE A 65 3.186 3.723 -2.482 1.00 0.00 C ATOM 728 CG PHE A 65 2.603 3.356 -1.138 1.00 0.00 C ATOM 729 CD1 PHE A 65 1.470 4.024 -0.648 1.00 0.00 C ATOM 730 CD2 PHE A 65 3.208 2.353 -0.373 1.00 0.00 C ATOM 731 CE1 PHE A 65 0.950 3.683 0.607 1.00 0.00 C ATOM 732 CE2 PHE A 65 2.685 2.012 0.877 1.00 0.00 C ATOM 733 CZ PHE A 65 1.559 2.677 1.367 1.00 0.00 C ATOM 0 H PHE A 65 4.028 1.813 -4.183 1.00 0.00 H new ATOM 0 HA PHE A 65 1.341 2.921 -3.332 1.00 0.00 H new ATOM 0 HB2 PHE A 65 4.232 3.422 -2.530 1.00 0.00 H new ATOM 0 HB3 PHE A 65 3.159 4.804 -2.618 1.00 0.00 H new ATOM 0 HD1 PHE A 65 1.001 4.798 -1.237 1.00 0.00 H new ATOM 0 HD2 PHE A 65 4.081 1.841 -0.749 1.00 0.00 H new ATOM 0 HE1 PHE A 65 0.079 4.196 0.988 1.00 0.00 H new ATOM 0 HE2 PHE A 65 3.151 1.235 1.464 1.00 0.00 H new ATOM 0 HZ PHE A 65 1.157 2.415 2.334 1.00 0.00 H new ATOM 743 N VAL A 66 1.531 4.727 -5.098 1.00 0.00 N ATOM 744 CA VAL A 66 1.569 5.541 -6.344 1.00 0.00 C ATOM 745 C VAL A 66 0.915 6.902 -6.105 1.00 0.00 C ATOM 746 O VAL A 66 -0.030 7.026 -5.350 1.00 0.00 O ATOM 747 CB VAL A 66 0.787 4.722 -7.372 1.00 0.00 C ATOM 748 CG1 VAL A 66 1.103 5.238 -8.776 1.00 0.00 C ATOM 749 CG2 VAL A 66 1.199 3.247 -7.268 1.00 0.00 C ATOM 0 H VAL A 66 0.742 4.911 -4.478 1.00 0.00 H new ATOM 0 HA VAL A 66 2.585 5.743 -6.682 1.00 0.00 H new ATOM 0 HB VAL A 66 -0.281 4.817 -7.179 1.00 0.00 H new ATOM 0 HG11 VAL A 66 0.547 4.656 -9.511 1.00 0.00 H new ATOM 0 HG12 VAL A 66 0.816 6.287 -8.851 1.00 0.00 H new ATOM 0 HG13 VAL A 66 2.171 5.139 -8.968 1.00 0.00 H new ATOM 0 HG21 VAL A 66 0.643 2.661 -8.000 1.00 0.00 H new ATOM 0 HG22 VAL A 66 2.267 3.153 -7.464 1.00 0.00 H new ATOM 0 HG23 VAL A 66 0.980 2.878 -6.266 1.00 0.00 H new ATOM 759 N THR A 67 1.419 7.929 -6.731 1.00 0.00 N ATOM 760 CA THR A 67 0.838 9.285 -6.527 1.00 0.00 C ATOM 761 C THR A 67 1.033 10.149 -7.771 1.00 0.00 C ATOM 762 O THR A 67 2.083 10.724 -7.979 1.00 0.00 O ATOM 763 CB THR A 67 1.623 9.875 -5.357 1.00 0.00 C ATOM 764 OG1 THR A 67 1.838 8.873 -4.374 1.00 0.00 O ATOM 765 CG2 THR A 67 0.836 11.038 -4.751 1.00 0.00 C ATOM 0 H THR A 67 2.209 7.888 -7.375 1.00 0.00 H new ATOM 0 HA THR A 67 -0.234 9.242 -6.334 1.00 0.00 H new ATOM 0 HB THR A 67 2.587 10.239 -5.712 1.00 0.00 H new ATOM 0 HG1 THR A 67 2.746 8.516 -4.464 1.00 0.00 H new ATOM 0 HG21 THR A 67 1.395 11.460 -3.916 1.00 0.00 H new ATOM 0 HG22 THR A 67 0.681 11.806 -5.509 1.00 0.00 H new ATOM 0 HG23 THR A 67 -0.130 10.678 -4.396 1.00 0.00 H new ATOM 773 N PHE A 68 0.028 10.266 -8.589 1.00 0.00 N ATOM 774 CA PHE A 68 0.169 11.122 -9.803 1.00 0.00 C ATOM 775 C PHE A 68 -0.498 12.476 -9.556 1.00 0.00 C ATOM 776 O PHE A 68 -0.814 12.823 -8.435 1.00 0.00 O ATOM 777 CB PHE A 68 -0.526 10.375 -10.954 1.00 0.00 C ATOM 778 CG PHE A 68 -1.769 9.664 -10.467 1.00 0.00 C ATOM 779 CD1 PHE A 68 -2.696 10.331 -9.654 1.00 0.00 C ATOM 780 CD2 PHE A 68 -1.992 8.331 -10.832 1.00 0.00 C ATOM 781 CE1 PHE A 68 -3.843 9.664 -9.209 1.00 0.00 C ATOM 782 CE2 PHE A 68 -3.140 7.664 -10.386 1.00 0.00 C ATOM 783 CZ PHE A 68 -4.065 8.330 -9.574 1.00 0.00 C ATOM 0 H PHE A 68 -0.878 9.812 -8.474 1.00 0.00 H new ATOM 0 HA PHE A 68 1.216 11.307 -10.045 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -0.791 11.080 -11.742 1.00 0.00 H new ATOM 0 HB3 PHE A 68 0.163 9.652 -11.391 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -2.525 11.359 -9.371 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -1.278 7.816 -11.458 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -4.558 10.178 -8.584 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -3.311 6.636 -10.669 1.00 0.00 H new ATOM 0 HZ PHE A 68 -4.950 7.816 -9.229 1.00 0.00 H new ATOM 793 N MET A 69 -0.713 13.244 -10.585 1.00 0.00 N ATOM 794 CA MET A 69 -1.358 14.573 -10.390 1.00 0.00 C ATOM 795 C MET A 69 -2.137 14.976 -11.645 1.00 0.00 C ATOM 796 O MET A 69 -1.716 15.827 -12.403 1.00 0.00 O ATOM 797 CB MET A 69 -0.201 15.541 -10.141 1.00 0.00 C ATOM 798 CG MET A 69 -0.148 15.901 -8.655 1.00 0.00 C ATOM 799 SD MET A 69 -1.156 17.374 -8.353 1.00 0.00 S ATOM 800 CE MET A 69 -2.773 16.562 -8.414 1.00 0.00 C ATOM 0 H MET A 69 -0.472 13.012 -11.549 1.00 0.00 H new ATOM 0 HA MET A 69 -2.071 14.568 -9.565 1.00 0.00 H new ATOM 0 HB2 MET A 69 0.740 15.086 -10.450 1.00 0.00 H new ATOM 0 HB3 MET A 69 -0.331 16.442 -10.740 1.00 0.00 H new ATOM 0 HG2 MET A 69 -0.514 15.068 -8.055 1.00 0.00 H new ATOM 0 HG3 MET A 69 0.883 16.084 -8.351 1.00 0.00 H new ATOM 0 HE1 MET A 69 -3.506 17.170 -7.883 1.00 0.00 H new ATOM 0 HE2 MET A 69 -3.083 16.445 -9.453 1.00 0.00 H new ATOM 0 HE3 MET A 69 -2.706 15.581 -7.943 1.00 0.00 H new ATOM 810 N ASP A 70 -3.273 14.373 -11.867 1.00 0.00 N ATOM 811 CA ASP A 70 -4.084 14.723 -13.069 1.00 0.00 C ATOM 812 C ASP A 70 -5.572 14.516 -12.777 1.00 0.00 C ATOM 813 O ASP A 70 -5.943 13.972 -11.756 1.00 0.00 O ATOM 814 CB ASP A 70 -3.614 13.765 -14.163 1.00 0.00 C ATOM 815 CG ASP A 70 -3.368 14.548 -15.454 1.00 0.00 C ATOM 816 OD1 ASP A 70 -2.831 15.640 -15.368 1.00 0.00 O ATOM 817 OD2 ASP A 70 -3.724 14.044 -16.507 1.00 0.00 O ATOM 0 H ASP A 70 -3.675 13.652 -11.268 1.00 0.00 H new ATOM 0 HA ASP A 70 -3.957 15.765 -13.363 1.00 0.00 H new ATOM 0 HB2 ASP A 70 -2.700 13.260 -13.851 1.00 0.00 H new ATOM 0 HB3 ASP A 70 -4.364 12.992 -14.331 1.00 0.00 H new ATOM 822 N GLN A 71 -6.428 14.947 -13.663 1.00 0.00 N ATOM 823 CA GLN A 71 -7.891 14.772 -13.431 1.00 0.00 C ATOM 824 C GLN A 71 -8.337 13.378 -13.880 1.00 0.00 C ATOM 825 O GLN A 71 -9.154 12.742 -13.244 1.00 0.00 O ATOM 826 CB GLN A 71 -8.561 15.851 -14.284 1.00 0.00 C ATOM 827 CG GLN A 71 -8.441 15.481 -15.763 1.00 0.00 C ATOM 828 CD GLN A 71 -9.079 16.579 -16.617 1.00 0.00 C ATOM 829 OE1 GLN A 71 -10.193 16.989 -16.364 1.00 0.00 O ATOM 830 NE2 GLN A 71 -8.415 17.075 -17.625 1.00 0.00 N ATOM 0 H GLN A 71 -6.179 15.412 -14.536 1.00 0.00 H new ATOM 0 HA GLN A 71 -8.154 14.864 -12.377 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -9.611 15.949 -14.007 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -8.092 16.818 -14.101 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -7.392 15.358 -16.034 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -8.933 14.527 -15.951 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -7.479 16.731 -17.838 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -8.832 17.807 -18.200 1.00 0.00 H new ATOM 839 N ALA A 72 -7.804 12.897 -14.970 1.00 0.00 N ATOM 840 CA ALA A 72 -8.197 11.544 -15.457 1.00 0.00 C ATOM 841 C ALA A 72 -7.380 10.469 -14.735 1.00 0.00 C ATOM 842 O ALA A 72 -7.483 9.294 -15.029 1.00 0.00 O ATOM 843 CB ALA A 72 -7.875 11.550 -16.952 1.00 0.00 C ATOM 0 H ALA A 72 -7.114 13.382 -15.544 1.00 0.00 H new ATOM 0 HA ALA A 72 -9.248 11.325 -15.270 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -8.137 10.584 -17.385 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -8.448 12.336 -17.444 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -6.810 11.734 -17.094 1.00 0.00 H new ATOM 849 N GLY A 73 -6.570 10.862 -13.790 1.00 0.00 N ATOM 850 CA GLY A 73 -5.748 9.864 -13.049 1.00 0.00 C ATOM 851 C GLY A 73 -6.668 8.852 -12.365 1.00 0.00 C ATOM 852 O GLY A 73 -6.903 7.773 -12.871 1.00 0.00 O ATOM 0 H GLY A 73 -6.442 11.831 -13.499 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -5.073 9.352 -13.735 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -5.128 10.367 -12.307 1.00 0.00 H new ATOM 856 N VAL A 74 -7.190 9.191 -11.217 1.00 0.00 N ATOM 857 CA VAL A 74 -8.092 8.249 -10.499 1.00 0.00 C ATOM 858 C VAL A 74 -9.050 7.569 -11.481 1.00 0.00 C ATOM 859 O VAL A 74 -9.214 6.367 -11.466 1.00 0.00 O ATOM 860 CB VAL A 74 -8.864 9.120 -9.506 1.00 0.00 C ATOM 861 CG1 VAL A 74 -7.908 9.632 -8.428 1.00 0.00 C ATOM 862 CG2 VAL A 74 -9.490 10.310 -10.238 1.00 0.00 C ATOM 0 H VAL A 74 -7.030 10.081 -10.746 1.00 0.00 H new ATOM 0 HA VAL A 74 -7.541 7.452 -10.000 1.00 0.00 H new ATOM 0 HB VAL A 74 -9.653 8.526 -9.044 1.00 0.00 H new ATOM 0 HG11 VAL A 74 -8.457 10.253 -7.720 1.00 0.00 H new ATOM 0 HG12 VAL A 74 -7.466 8.786 -7.902 1.00 0.00 H new ATOM 0 HG13 VAL A 74 -7.119 10.223 -8.893 1.00 0.00 H new ATOM 0 HG21 VAL A 74 -10.039 10.927 -9.527 1.00 0.00 H new ATOM 0 HG22 VAL A 74 -8.704 10.905 -10.704 1.00 0.00 H new ATOM 0 HG23 VAL A 74 -10.173 9.947 -11.005 1.00 0.00 H new ATOM 872 N ASP A 75 -9.685 8.324 -12.335 1.00 0.00 N ATOM 873 CA ASP A 75 -10.629 7.709 -13.312 1.00 0.00 C ATOM 874 C ASP A 75 -10.036 6.421 -13.891 1.00 0.00 C ATOM 875 O ASP A 75 -10.513 5.332 -13.636 1.00 0.00 O ATOM 876 CB ASP A 75 -10.802 8.761 -14.406 1.00 0.00 C ATOM 877 CG ASP A 75 -11.366 10.045 -13.794 1.00 0.00 C ATOM 878 OD1 ASP A 75 -11.553 10.069 -12.588 1.00 0.00 O ATOM 879 OD2 ASP A 75 -11.601 10.981 -14.540 1.00 0.00 O ATOM 0 H ASP A 75 -9.592 9.338 -12.399 1.00 0.00 H new ATOM 0 HA ASP A 75 -11.579 7.437 -12.852 1.00 0.00 H new ATOM 0 HB2 ASP A 75 -9.844 8.964 -14.885 1.00 0.00 H new ATOM 0 HB3 ASP A 75 -11.473 8.389 -15.180 1.00 0.00 H new ATOM 884 N LYS A 76 -8.999 6.543 -14.669 1.00 0.00 N ATOM 885 CA LYS A 76 -8.370 5.333 -15.270 1.00 0.00 C ATOM 886 C LYS A 76 -7.897 4.374 -14.172 1.00 0.00 C ATOM 887 O LYS A 76 -7.984 3.170 -14.311 1.00 0.00 O ATOM 888 CB LYS A 76 -7.178 5.862 -16.069 1.00 0.00 C ATOM 889 CG LYS A 76 -7.478 5.749 -17.565 1.00 0.00 C ATOM 890 CD LYS A 76 -7.640 7.149 -18.161 1.00 0.00 C ATOM 891 CE LYS A 76 -9.084 7.621 -17.974 1.00 0.00 C ATOM 892 NZ LYS A 76 -9.633 7.730 -19.356 1.00 0.00 N ATOM 0 H LYS A 76 -8.558 7.429 -14.916 1.00 0.00 H new ATOM 0 HA LYS A 76 -9.067 4.776 -15.895 1.00 0.00 H new ATOM 0 HB2 LYS A 76 -6.981 6.901 -15.804 1.00 0.00 H new ATOM 0 HB3 LYS A 76 -6.281 5.294 -15.823 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -6.670 5.219 -18.070 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -8.387 5.168 -17.721 1.00 0.00 H new ATOM 0 HD2 LYS A 76 -6.954 7.843 -17.676 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -7.385 7.136 -19.221 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -9.657 6.913 -17.376 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -9.123 8.580 -17.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -10.622 8.049 -19.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 -9.071 8.416 -19.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -9.589 6.801 -19.821 1.00 0.00 H new ATOM 906 N VAL A 77 -7.399 4.894 -13.082 1.00 0.00 N ATOM 907 CA VAL A 77 -6.926 4.011 -11.986 1.00 0.00 C ATOM 908 C VAL A 77 -8.058 3.078 -11.542 1.00 0.00 C ATOM 909 O VAL A 77 -7.948 1.872 -11.628 1.00 0.00 O ATOM 910 CB VAL A 77 -6.527 4.970 -10.871 1.00 0.00 C ATOM 911 CG1 VAL A 77 -6.002 4.172 -9.691 1.00 0.00 C ATOM 912 CG2 VAL A 77 -5.417 5.892 -11.370 1.00 0.00 C ATOM 0 H VAL A 77 -7.301 5.894 -12.907 1.00 0.00 H new ATOM 0 HA VAL A 77 -6.096 3.369 -12.282 1.00 0.00 H new ATOM 0 HB VAL A 77 -7.394 5.559 -10.570 1.00 0.00 H new ATOM 0 HG11 VAL A 77 -5.715 4.853 -8.890 1.00 0.00 H new ATOM 0 HG12 VAL A 77 -6.780 3.498 -9.333 1.00 0.00 H new ATOM 0 HG13 VAL A 77 -5.134 3.591 -10.002 1.00 0.00 H new ATOM 0 HG21 VAL A 77 -5.130 6.579 -10.574 1.00 0.00 H new ATOM 0 HG22 VAL A 77 -4.553 5.296 -11.664 1.00 0.00 H new ATOM 0 HG23 VAL A 77 -5.775 6.460 -12.229 1.00 0.00 H new ATOM 922 N LEU A 78 -9.155 3.627 -11.090 1.00 0.00 N ATOM 923 CA LEU A 78 -10.297 2.767 -10.671 1.00 0.00 C ATOM 924 C LEU A 78 -10.514 1.710 -11.740 1.00 0.00 C ATOM 925 O LEU A 78 -10.765 0.557 -11.457 1.00 0.00 O ATOM 926 CB LEU A 78 -11.502 3.706 -10.599 1.00 0.00 C ATOM 927 CG LEU A 78 -11.496 4.491 -9.283 1.00 0.00 C ATOM 928 CD1 LEU A 78 -10.067 4.883 -8.899 1.00 0.00 C ATOM 929 CD2 LEU A 78 -12.329 5.758 -9.468 1.00 0.00 C ATOM 0 H LEU A 78 -9.308 4.631 -10.994 1.00 0.00 H new ATOM 0 HA LEU A 78 -10.130 2.264 -9.719 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -11.482 4.398 -11.441 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -12.424 3.130 -10.681 1.00 0.00 H new ATOM 0 HG LEU A 78 -11.913 3.869 -8.491 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -10.082 5.440 -7.962 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -9.463 3.984 -8.777 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -9.637 5.505 -9.684 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -12.335 6.328 -8.539 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -11.897 6.365 -10.264 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -13.351 5.486 -9.733 1.00 0.00 H new ATOM 941 N ALA A 79 -10.407 2.108 -12.971 1.00 0.00 N ATOM 942 CA ALA A 79 -10.588 1.136 -14.086 1.00 0.00 C ATOM 943 C ALA A 79 -9.858 -0.167 -13.753 1.00 0.00 C ATOM 944 O ALA A 79 -10.316 -1.249 -14.060 1.00 0.00 O ATOM 945 CB ALA A 79 -9.959 1.807 -15.308 1.00 0.00 C ATOM 0 H ALA A 79 -10.202 3.065 -13.258 1.00 0.00 H new ATOM 0 HA ALA A 79 -11.635 0.888 -14.259 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -10.053 1.150 -16.173 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -10.471 2.748 -15.510 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -8.904 2.002 -15.114 1.00 0.00 H new ATOM 951 N GLN A 80 -8.725 -0.063 -13.111 1.00 0.00 N ATOM 952 CA GLN A 80 -7.952 -1.284 -12.735 1.00 0.00 C ATOM 953 C GLN A 80 -8.155 -1.578 -11.260 1.00 0.00 C ATOM 954 O GLN A 80 -7.326 -2.187 -10.619 1.00 0.00 O ATOM 955 CB GLN A 80 -6.486 -0.944 -13.010 1.00 0.00 C ATOM 956 CG GLN A 80 -6.357 -0.271 -14.379 1.00 0.00 C ATOM 957 CD GLN A 80 -6.533 -1.315 -15.484 1.00 0.00 C ATOM 958 OE1 GLN A 80 -5.479 -1.901 -15.984 1.00 0.00 O flip ATOM 959 NE2 GLN A 80 -7.640 -1.599 -15.897 1.00 0.00 N flip ATOM 0 H GLN A 80 -8.299 0.820 -12.829 1.00 0.00 H new ATOM 0 HA GLN A 80 -8.271 -2.163 -13.296 1.00 0.00 H new ATOM 0 HB2 GLN A 80 -6.105 -0.282 -12.232 1.00 0.00 H new ATOM 0 HB3 GLN A 80 -5.882 -1.851 -12.982 1.00 0.00 H new ATOM 0 HG2 GLN A 80 -7.108 0.512 -14.482 1.00 0.00 H new ATOM 0 HG3 GLN A 80 -5.382 0.208 -14.469 1.00 0.00 H new ATOM 0 HE21 GLN A 80 -8.463 -1.141 -15.506 1.00 0.00 H new ATOM 0 HE22 GLN A 80 -7.746 -2.296 -16.635 1.00 0.00 H new ATOM 968 N SER A 81 -9.270 -1.179 -10.725 1.00 0.00 N ATOM 969 CA SER A 81 -9.546 -1.453 -9.298 1.00 0.00 C ATOM 970 C SER A 81 -9.191 -2.903 -8.990 1.00 0.00 C ATOM 971 O SER A 81 -8.952 -3.270 -7.856 1.00 0.00 O ATOM 972 CB SER A 81 -11.043 -1.200 -9.128 1.00 0.00 C ATOM 973 OG SER A 81 -11.770 -2.027 -10.031 1.00 0.00 O ATOM 0 H SER A 81 -10.004 -0.672 -11.220 1.00 0.00 H new ATOM 0 HA SER A 81 -8.963 -0.829 -8.621 1.00 0.00 H new ATOM 0 HB2 SER A 81 -11.344 -1.411 -8.102 1.00 0.00 H new ATOM 0 HB3 SER A 81 -11.269 -0.151 -9.317 1.00 0.00 H new ATOM 0 HG SER A 81 -12.730 -1.866 -9.921 1.00 0.00 H new ATOM 979 N ARG A 82 -9.145 -3.731 -9.998 1.00 0.00 N ATOM 980 CA ARG A 82 -8.796 -5.152 -9.770 1.00 0.00 C ATOM 981 C ARG A 82 -7.374 -5.435 -10.263 1.00 0.00 C ATOM 982 O ARG A 82 -6.751 -6.398 -9.864 1.00 0.00 O ATOM 983 CB ARG A 82 -9.822 -5.956 -10.574 1.00 0.00 C ATOM 984 CG ARG A 82 -9.611 -5.719 -12.071 1.00 0.00 C ATOM 985 CD ARG A 82 -10.074 -6.950 -12.852 1.00 0.00 C ATOM 986 NE ARG A 82 -11.454 -7.219 -12.360 1.00 0.00 N ATOM 987 CZ ARG A 82 -12.427 -7.390 -13.211 1.00 0.00 C ATOM 988 NH1 ARG A 82 -12.999 -6.356 -13.764 1.00 0.00 N ATOM 989 NH2 ARG A 82 -12.829 -8.596 -13.508 1.00 0.00 N ATOM 0 H ARG A 82 -9.335 -3.480 -10.968 1.00 0.00 H new ATOM 0 HA ARG A 82 -8.820 -5.416 -8.713 1.00 0.00 H new ATOM 0 HB2 ARG A 82 -9.724 -7.018 -10.347 1.00 0.00 H new ATOM 0 HB3 ARG A 82 -10.832 -5.662 -10.289 1.00 0.00 H new ATOM 0 HG2 ARG A 82 -10.169 -4.840 -12.393 1.00 0.00 H new ATOM 0 HG3 ARG A 82 -8.559 -5.521 -12.274 1.00 0.00 H new ATOM 0 HD2 ARG A 82 -10.067 -6.762 -13.926 1.00 0.00 H new ATOM 0 HD3 ARG A 82 -9.418 -7.802 -12.673 1.00 0.00 H new ATOM 0 HE ARG A 82 -11.638 -7.269 -11.358 1.00 0.00 H new ATOM 0 HH11 ARG A 82 -12.685 -5.414 -13.531 1.00 0.00 H new ATOM 0 HH12 ARG A 82 -13.760 -6.490 -14.430 1.00 0.00 H new ATOM 0 HH21 ARG A 82 -12.382 -9.404 -13.074 1.00 0.00 H new ATOM 0 HH22 ARG A 82 -13.590 -8.730 -14.174 1.00 0.00 H new ATOM 1003 N HIS A 83 -6.852 -4.596 -11.119 1.00 0.00 N ATOM 1004 CA HIS A 83 -5.474 -4.807 -11.639 1.00 0.00 C ATOM 1005 C HIS A 83 -5.309 -6.220 -12.196 1.00 0.00 C ATOM 1006 O HIS A 83 -6.109 -7.099 -11.952 1.00 0.00 O ATOM 1007 CB HIS A 83 -4.562 -4.628 -10.434 1.00 0.00 C ATOM 1008 CG HIS A 83 -3.535 -3.575 -10.727 1.00 0.00 C ATOM 1009 ND1 HIS A 83 -2.290 -3.869 -11.257 1.00 0.00 N ATOM 1010 CD2 HIS A 83 -3.550 -2.225 -10.537 1.00 0.00 C ATOM 1011 CE1 HIS A 83 -1.611 -2.713 -11.362 1.00 0.00 C ATOM 1012 NE2 HIS A 83 -2.336 -1.677 -10.934 1.00 0.00 N ATOM 0 H HIS A 83 -7.327 -3.769 -11.481 1.00 0.00 H new ATOM 0 HA HIS A 83 -5.246 -4.114 -12.448 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -5.149 -4.343 -9.561 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -4.071 -5.571 -10.194 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -4.382 -1.664 -10.137 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -0.604 -2.633 -11.745 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -2.059 -0.696 -10.905 1.00 0.00 H new ATOM 1020 N GLU A 84 -4.258 -6.427 -12.934 1.00 0.00 N ATOM 1021 CA GLU A 84 -3.972 -7.756 -13.515 1.00 0.00 C ATOM 1022 C GLU A 84 -2.751 -7.687 -14.421 1.00 0.00 C ATOM 1023 O GLU A 84 -2.734 -6.987 -15.415 1.00 0.00 O ATOM 1024 CB GLU A 84 -5.192 -8.120 -14.326 1.00 0.00 C ATOM 1025 CG GLU A 84 -5.348 -9.636 -14.272 1.00 0.00 C ATOM 1026 CD GLU A 84 -5.806 -10.156 -15.635 1.00 0.00 C ATOM 1027 OE1 GLU A 84 -5.519 -9.503 -16.625 1.00 0.00 O ATOM 1028 OE2 GLU A 84 -6.438 -11.200 -15.667 1.00 0.00 O ATOM 0 H GLU A 84 -3.570 -5.709 -13.162 1.00 0.00 H new ATOM 0 HA GLU A 84 -3.763 -8.493 -12.740 1.00 0.00 H new ATOM 0 HB2 GLU A 84 -6.079 -7.630 -13.924 1.00 0.00 H new ATOM 0 HB3 GLU A 84 -5.081 -7.783 -15.357 1.00 0.00 H new ATOM 0 HG2 GLU A 84 -4.401 -10.099 -13.995 1.00 0.00 H new ATOM 0 HG3 GLU A 84 -6.073 -9.910 -13.505 1.00 0.00 H new ATOM 1035 N LEU A 85 -1.741 -8.436 -14.100 1.00 0.00 N ATOM 1036 CA LEU A 85 -0.525 -8.453 -14.952 1.00 0.00 C ATOM 1037 C LEU A 85 0.012 -9.882 -15.032 1.00 0.00 C ATOM 1038 O LEU A 85 -0.326 -10.630 -15.929 1.00 0.00 O ATOM 1039 CB LEU A 85 0.547 -7.506 -14.348 1.00 0.00 C ATOM 1040 CG LEU A 85 0.103 -6.799 -13.051 1.00 0.00 C ATOM 1041 CD1 LEU A 85 -1.050 -5.838 -13.332 1.00 0.00 C ATOM 1042 CD2 LEU A 85 -0.322 -7.812 -11.988 1.00 0.00 C ATOM 0 H LEU A 85 -1.704 -9.041 -13.280 1.00 0.00 H new ATOM 0 HA LEU A 85 -0.771 -8.107 -15.956 1.00 0.00 H new ATOM 0 HB2 LEU A 85 1.451 -8.080 -14.145 1.00 0.00 H new ATOM 0 HB3 LEU A 85 0.809 -6.751 -15.089 1.00 0.00 H new ATOM 0 HG LEU A 85 0.957 -6.236 -12.674 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -1.350 -5.349 -12.405 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -0.729 -5.086 -14.053 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -1.895 -6.393 -13.739 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -0.630 -7.285 -11.085 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -1.156 -8.405 -12.364 1.00 0.00 H new ATOM 0 HD23 LEU A 85 0.516 -8.469 -11.756 1.00 0.00 H new ATOM 1054 N ASP A 86 0.825 -10.280 -14.096 1.00 0.00 N ATOM 1055 CA ASP A 86 1.351 -11.659 -14.117 1.00 0.00 C ATOM 1056 C ASP A 86 0.332 -12.580 -13.455 1.00 0.00 C ATOM 1057 O ASP A 86 0.642 -13.304 -12.529 1.00 0.00 O ATOM 1058 CB ASP A 86 2.647 -11.606 -13.308 1.00 0.00 C ATOM 1059 CG ASP A 86 3.831 -11.939 -14.217 1.00 0.00 C ATOM 1060 OD1 ASP A 86 4.111 -11.150 -15.104 1.00 0.00 O ATOM 1061 OD2 ASP A 86 4.439 -12.976 -14.009 1.00 0.00 O ATOM 0 H ASP A 86 1.145 -9.704 -13.318 1.00 0.00 H new ATOM 0 HA ASP A 86 1.533 -12.035 -15.124 1.00 0.00 H new ATOM 0 HB2 ASP A 86 2.776 -10.615 -12.873 1.00 0.00 H new ATOM 0 HB3 ASP A 86 2.600 -12.314 -12.480 1.00 0.00 H new ATOM 1066 N SER A 87 -0.895 -12.539 -13.910 1.00 0.00 N ATOM 1067 CA SER A 87 -1.955 -13.390 -13.296 1.00 0.00 C ATOM 1068 C SER A 87 -2.296 -12.848 -11.907 1.00 0.00 C ATOM 1069 O SER A 87 -2.997 -13.473 -11.136 1.00 0.00 O ATOM 1070 CB SER A 87 -1.342 -14.782 -13.190 1.00 0.00 C ATOM 1071 OG SER A 87 -2.200 -15.726 -13.817 1.00 0.00 O ATOM 0 H SER A 87 -1.207 -11.951 -14.682 1.00 0.00 H new ATOM 0 HA SER A 87 -2.875 -13.402 -13.881 1.00 0.00 H new ATOM 0 HB2 SER A 87 -0.360 -14.796 -13.664 1.00 0.00 H new ATOM 0 HB3 SER A 87 -1.195 -15.047 -12.143 1.00 0.00 H new ATOM 0 HG SER A 87 -1.806 -16.621 -13.751 1.00 0.00 H new ATOM 1077 N LYS A 88 -1.792 -11.689 -11.584 1.00 0.00 N ATOM 1078 CA LYS A 88 -2.056 -11.092 -10.255 1.00 0.00 C ATOM 1079 C LYS A 88 -3.027 -9.922 -10.397 1.00 0.00 C ATOM 1080 O LYS A 88 -2.758 -8.975 -11.103 1.00 0.00 O ATOM 1081 CB LYS A 88 -0.699 -10.583 -9.746 1.00 0.00 C ATOM 1082 CG LYS A 88 0.447 -11.388 -10.364 1.00 0.00 C ATOM 1083 CD LYS A 88 0.289 -12.866 -9.997 1.00 0.00 C ATOM 1084 CE LYS A 88 1.656 -13.555 -10.042 1.00 0.00 C ATOM 1085 NZ LYS A 88 1.362 -15.002 -10.257 1.00 0.00 N ATOM 0 H LYS A 88 -1.201 -11.127 -12.196 1.00 0.00 H new ATOM 0 HA LYS A 88 -2.499 -11.814 -9.569 1.00 0.00 H new ATOM 0 HB2 LYS A 88 -0.584 -9.528 -9.994 1.00 0.00 H new ATOM 0 HB3 LYS A 88 -0.660 -10.661 -8.659 1.00 0.00 H new ATOM 0 HG2 LYS A 88 0.446 -11.269 -11.448 1.00 0.00 H new ATOM 0 HG3 LYS A 88 1.405 -11.013 -10.003 1.00 0.00 H new ATOM 0 HD2 LYS A 88 -0.144 -12.960 -9.001 1.00 0.00 H new ATOM 0 HD3 LYS A 88 -0.398 -13.352 -10.690 1.00 0.00 H new ATOM 0 HE2 LYS A 88 2.272 -13.155 -10.848 1.00 0.00 H new ATOM 0 HE3 LYS A 88 2.206 -13.399 -9.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 2.240 -15.552 -10.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 0.673 -15.325 -9.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 0.968 -15.138 -11.210 1.00 0.00 H new ATOM 1099 N THR A 89 -4.145 -9.975 -9.729 1.00 0.00 N ATOM 1100 CA THR A 89 -5.126 -8.854 -9.824 1.00 0.00 C ATOM 1101 C THR A 89 -4.943 -7.911 -8.633 1.00 0.00 C ATOM 1102 O THR A 89 -5.682 -7.948 -7.670 1.00 0.00 O ATOM 1103 CB THR A 89 -6.501 -9.531 -9.792 1.00 0.00 C ATOM 1104 OG1 THR A 89 -7.513 -8.570 -10.054 1.00 0.00 O ATOM 1105 CG2 THR A 89 -6.736 -10.159 -8.418 1.00 0.00 C ATOM 0 H THR A 89 -4.424 -10.745 -9.121 1.00 0.00 H new ATOM 0 HA THR A 89 -5.001 -8.253 -10.724 1.00 0.00 H new ATOM 0 HB THR A 89 -6.535 -10.309 -10.554 1.00 0.00 H new ATOM 0 HG1 THR A 89 -7.134 -7.829 -10.571 1.00 0.00 H new ATOM 0 HG21 THR A 89 -7.714 -10.639 -8.400 1.00 0.00 H new ATOM 0 HG22 THR A 89 -5.963 -10.902 -8.221 1.00 0.00 H new ATOM 0 HG23 THR A 89 -6.698 -9.384 -7.652 1.00 0.00 H new ATOM 1113 N ILE A 90 -3.943 -7.077 -8.701 1.00 0.00 N ATOM 1114 CA ILE A 90 -3.671 -6.117 -7.586 1.00 0.00 C ATOM 1115 C ILE A 90 -4.963 -5.409 -7.166 1.00 0.00 C ATOM 1116 O ILE A 90 -6.032 -5.690 -7.670 1.00 0.00 O ATOM 1117 CB ILE A 90 -2.660 -5.079 -8.111 1.00 0.00 C ATOM 1118 CG1 ILE A 90 -1.714 -5.697 -9.161 1.00 0.00 C ATOM 1119 CG2 ILE A 90 -1.836 -4.569 -6.934 1.00 0.00 C ATOM 1120 CD1 ILE A 90 -0.543 -4.751 -9.445 1.00 0.00 C ATOM 0 H ILE A 90 -3.295 -7.016 -9.487 1.00 0.00 H new ATOM 0 HA ILE A 90 -3.276 -6.645 -6.718 1.00 0.00 H new ATOM 0 HB ILE A 90 -3.208 -4.265 -8.586 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -1.338 -6.655 -8.802 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -2.262 -5.895 -10.082 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -1.114 -3.833 -7.287 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -2.497 -4.107 -6.200 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -1.307 -5.403 -6.472 1.00 0.00 H new ATOM 0 HD11 ILE A 90 0.116 -5.201 -10.188 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -0.925 -3.803 -9.825 1.00 0.00 H new ATOM 0 HD13 ILE A 90 0.014 -4.575 -8.525 1.00 0.00 H new ATOM 1132 N ASP A 91 -4.874 -4.494 -6.240 1.00 0.00 N ATOM 1133 CA ASP A 91 -6.089 -3.782 -5.777 1.00 0.00 C ATOM 1134 C ASP A 91 -5.794 -2.294 -5.569 1.00 0.00 C ATOM 1135 O ASP A 91 -5.624 -1.854 -4.449 1.00 0.00 O ATOM 1136 CB ASP A 91 -6.398 -4.439 -4.442 1.00 0.00 C ATOM 1137 CG ASP A 91 -7.886 -4.287 -4.115 1.00 0.00 C ATOM 1138 OD1 ASP A 91 -8.503 -3.385 -4.656 1.00 0.00 O ATOM 1139 OD2 ASP A 91 -8.382 -5.077 -3.328 1.00 0.00 O ATOM 0 H ASP A 91 -4.006 -4.211 -5.785 1.00 0.00 H new ATOM 0 HA ASP A 91 -6.911 -3.842 -6.490 1.00 0.00 H new ATOM 0 HB2 ASP A 91 -6.131 -5.495 -4.477 1.00 0.00 H new ATOM 0 HB3 ASP A 91 -5.796 -3.984 -3.655 1.00 0.00 H new ATOM 1144 N PRO A 92 -5.747 -1.557 -6.647 1.00 0.00 N ATOM 1145 CA PRO A 92 -5.477 -0.105 -6.560 1.00 0.00 C ATOM 1146 C PRO A 92 -6.442 0.573 -5.590 1.00 0.00 C ATOM 1147 O PRO A 92 -7.624 0.684 -5.852 1.00 0.00 O ATOM 1148 CB PRO A 92 -5.753 0.373 -7.979 1.00 0.00 C ATOM 1149 CG PRO A 92 -6.198 -0.834 -8.820 1.00 0.00 C ATOM 1150 CD PRO A 92 -5.958 -2.112 -8.004 1.00 0.00 C ATOM 0 HA PRO A 92 -4.473 0.120 -6.201 1.00 0.00 H new ATOM 0 HB2 PRO A 92 -6.528 1.140 -7.977 1.00 0.00 H new ATOM 0 HB3 PRO A 92 -4.858 0.825 -8.408 1.00 0.00 H new ATOM 0 HG2 PRO A 92 -7.252 -0.745 -9.082 1.00 0.00 H new ATOM 0 HG3 PRO A 92 -5.639 -0.871 -9.755 1.00 0.00 H new ATOM 0 HD2 PRO A 92 -6.811 -2.790 -8.042 1.00 0.00 H new ATOM 0 HD3 PRO A 92 -5.091 -2.669 -8.359 1.00 0.00 H new ATOM 1158 N LYS A 93 -5.948 1.052 -4.491 1.00 0.00 N ATOM 1159 CA LYS A 93 -6.840 1.755 -3.525 1.00 0.00 C ATOM 1160 C LYS A 93 -6.403 3.207 -3.386 1.00 0.00 C ATOM 1161 O LYS A 93 -5.464 3.530 -2.687 1.00 0.00 O ATOM 1162 CB LYS A 93 -6.718 1.027 -2.191 1.00 0.00 C ATOM 1163 CG LYS A 93 -5.247 0.827 -1.817 1.00 0.00 C ATOM 1164 CD LYS A 93 -4.885 1.721 -0.631 1.00 0.00 C ATOM 1165 CE LYS A 93 -5.466 1.124 0.653 1.00 0.00 C ATOM 1166 NZ LYS A 93 -4.333 0.384 1.276 1.00 0.00 N ATOM 0 H LYS A 93 -4.968 0.990 -4.215 1.00 0.00 H new ATOM 0 HA LYS A 93 -7.875 1.750 -3.866 1.00 0.00 H new ATOM 0 HB2 LYS A 93 -7.222 1.598 -1.412 1.00 0.00 H new ATOM 0 HB3 LYS A 93 -7.218 0.060 -2.251 1.00 0.00 H new ATOM 0 HG2 LYS A 93 -5.066 -0.218 -1.565 1.00 0.00 H new ATOM 0 HG3 LYS A 93 -4.611 1.064 -2.670 1.00 0.00 H new ATOM 0 HD2 LYS A 93 -3.802 1.810 -0.546 1.00 0.00 H new ATOM 0 HD3 LYS A 93 -5.276 2.726 -0.787 1.00 0.00 H new ATOM 0 HE2 LYS A 93 -5.842 1.903 1.316 1.00 0.00 H new ATOM 0 HE3 LYS A 93 -6.302 0.459 0.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 93 -4.680 -0.512 1.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 93 -3.610 0.186 0.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 93 -3.917 0.961 2.035 1.00 0.00 H new ATOM 1180 N VAL A 94 -7.080 4.077 -4.060 1.00 0.00 N ATOM 1181 CA VAL A 94 -6.731 5.520 -3.997 1.00 0.00 C ATOM 1182 C VAL A 94 -7.626 6.236 -2.979 1.00 0.00 C ATOM 1183 O VAL A 94 -8.702 5.774 -2.656 1.00 0.00 O ATOM 1184 CB VAL A 94 -6.976 6.032 -5.416 1.00 0.00 C ATOM 1185 CG1 VAL A 94 -6.478 7.473 -5.540 1.00 0.00 C ATOM 1186 CG2 VAL A 94 -6.217 5.140 -6.407 1.00 0.00 C ATOM 0 H VAL A 94 -7.872 3.852 -4.662 1.00 0.00 H new ATOM 0 HA VAL A 94 -5.705 5.697 -3.675 1.00 0.00 H new ATOM 0 HB VAL A 94 -8.043 6.004 -5.635 1.00 0.00 H new ATOM 0 HG11 VAL A 94 -6.655 7.833 -6.553 1.00 0.00 H new ATOM 0 HG12 VAL A 94 -7.013 8.105 -4.832 1.00 0.00 H new ATOM 0 HG13 VAL A 94 -5.410 7.509 -5.324 1.00 0.00 H new ATOM 0 HG21 VAL A 94 -6.386 5.498 -7.422 1.00 0.00 H new ATOM 0 HG22 VAL A 94 -5.151 5.173 -6.184 1.00 0.00 H new ATOM 0 HG23 VAL A 94 -6.574 4.114 -6.320 1.00 0.00 H new ATOM 1196 N ALA A 95 -7.189 7.354 -2.467 1.00 0.00 N ATOM 1197 CA ALA A 95 -8.019 8.088 -1.466 1.00 0.00 C ATOM 1198 C ALA A 95 -8.119 9.570 -1.837 1.00 0.00 C ATOM 1199 O ALA A 95 -7.178 10.323 -1.687 1.00 0.00 O ATOM 1200 CB ALA A 95 -7.276 7.920 -0.141 1.00 0.00 C ATOM 0 H ALA A 95 -6.296 7.791 -2.697 1.00 0.00 H new ATOM 0 HA ALA A 95 -9.039 7.705 -1.418 1.00 0.00 H new ATOM 0 HB1 ALA A 95 -7.823 8.433 0.650 1.00 0.00 H new ATOM 0 HB2 ALA A 95 -7.197 6.860 0.100 1.00 0.00 H new ATOM 0 HB3 ALA A 95 -6.277 8.347 -0.227 1.00 0.00 H new ATOM 1206 N PHE A 96 -9.256 9.996 -2.319 1.00 0.00 N ATOM 1207 CA PHE A 96 -9.418 11.429 -2.698 1.00 0.00 C ATOM 1208 C PHE A 96 -9.697 12.296 -1.460 1.00 0.00 C ATOM 1209 O PHE A 96 -9.057 13.312 -1.272 1.00 0.00 O ATOM 1210 CB PHE A 96 -10.610 11.458 -3.655 1.00 0.00 C ATOM 1211 CG PHE A 96 -10.238 12.234 -4.894 1.00 0.00 C ATOM 1212 CD1 PHE A 96 -9.382 13.337 -4.797 1.00 0.00 C ATOM 1213 CD2 PHE A 96 -10.748 11.850 -6.139 1.00 0.00 C ATOM 1214 CE1 PHE A 96 -9.036 14.057 -5.945 1.00 0.00 C ATOM 1215 CE2 PHE A 96 -10.402 12.570 -7.289 1.00 0.00 C ATOM 1216 CZ PHE A 96 -9.545 13.674 -7.192 1.00 0.00 C ATOM 0 H PHE A 96 -10.080 9.413 -2.467 1.00 0.00 H new ATOM 0 HA PHE A 96 -8.514 11.830 -3.158 1.00 0.00 H new ATOM 0 HB2 PHE A 96 -10.901 10.442 -3.922 1.00 0.00 H new ATOM 0 HB3 PHE A 96 -11.470 11.918 -3.169 1.00 0.00 H new ATOM 0 HD1 PHE A 96 -8.989 13.632 -3.836 1.00 0.00 H new ATOM 0 HD2 PHE A 96 -11.408 10.999 -6.213 1.00 0.00 H new ATOM 0 HE1 PHE A 96 -8.376 14.909 -5.870 1.00 0.00 H new ATOM 0 HE2 PHE A 96 -10.796 12.274 -8.250 1.00 0.00 H new ATOM 0 HZ PHE A 96 -9.277 14.229 -8.079 1.00 0.00 H new TER 1226 PHE A 96