USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 629 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 62 GLN : amide:sc= 0.00162 X(o=1.2,f=1.1) USER MOD Set 1.2: A 65 SER OG : rot 76:sc= 1.23 USER MOD Set 2.1: A 55 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 57 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 6 LYS NZ :NH3+ -173:sc= 0.346 (180deg=-0.212) USER MOD Set 3.2: A 12 THR OG1 : rot 130:sc= -0.337 USER MOD Single : A 1 MET CE :methyl 172:sc= -0.335 (180deg=-0.495) USER MOD Single : A 1 MET N :NH3+ -170:sc= 1.34 (180deg=1.17) USER MOD Single : A 2 GLN : amide:sc= -0.27 X(o=-0.27,f=-0.22) USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.171 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -153:sc= 1.25 (180deg=1.16) USER MOD Single : A 14 THR OG1 : rot -87:sc= 0.392 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0121 K(o=-0.012,f=-0.99) USER MOD Single : A 27 LYS NZ :NH3+ -163:sc= 1.25 (180deg=1.12) USER MOD Single : A 29 LYS NZ :NH3+ 174:sc= 0.873 (180deg=0.854) USER MOD Single : A 31 GLN : amide:sc= -0.0539 K(o=-0.054,f=-0.62) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -1.75! K(o=-1.8!,f=-0.01) USER MOD Single : A 41 GLN : amide:sc= 0.94 K(o=0.94,f=-2.2) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.613 X(o=-0.61,f=-0.89) USER MOD Single : A 59 TYR OH : rot 60:sc= 0.769 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 154:sc= 1.31 (180deg=0.0605) USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.982 -7.443 -5.269 1.00 9.67 N ATOM 2 CA MET A 1 10.963 -7.203 -3.813 1.00 10.38 C ATOM 3 C MET A 1 9.674 -7.600 -3.109 1.00 9.62 C ATOM 4 O MET A 1 8.636 -6.954 -3.430 1.00 9.62 O ATOM 5 CB MET A 1 11.385 -5.701 -3.425 1.00 13.77 C ATOM 6 CG MET A 1 11.878 -5.620 -2.012 1.00 16.29 C ATOM 7 SD MET A 1 12.465 -3.969 -1.567 1.00 17.17 S ATOM 8 CE MET A 1 11.055 -2.954 -1.902 1.00 16.11 C ATOM 0 H1 MET A 1 11.947 -7.304 -5.631 1.00 9.67 H new ATOM 0 H2 MET A 1 10.676 -8.418 -5.464 1.00 9.67 H new ATOM 0 H3 MET A 1 10.336 -6.777 -5.739 1.00 9.67 H new ATOM 0 HA MET A 1 11.726 -7.884 -3.436 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.163 -5.353 -4.104 1.00 13.77 H new ATOM 0 HB3 MET A 1 10.530 -5.037 -3.553 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.074 -5.909 -1.335 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.686 -6.338 -1.873 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.239 -1.944 -1.537 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.875 -2.925 -2.977 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.181 -3.368 -1.399 1.00 16.11 H new ATOM 20 N GLN A 2 9.717 -8.609 -2.203 1.00 9.27 N ATOM 21 CA GLN A 2 8.485 -8.993 -1.524 1.00 9.07 C ATOM 22 C GLN A 2 8.183 -8.018 -0.436 1.00 8.72 C ATOM 23 O GLN A 2 9.044 -7.629 0.365 1.00 8.22 O ATOM 24 CB GLN A 2 8.529 -10.363 -0.871 1.00 14.46 C ATOM 25 CG GLN A 2 8.613 -11.572 -1.949 1.00 17.01 C ATOM 26 CD GLN A 2 7.227 -11.857 -2.602 1.00 20.10 C ATOM 27 OE1 GLN A 2 6.473 -12.739 -2.294 1.00 21.89 O ATOM 28 NE2 GLN A 2 6.886 -11.002 -3.562 1.00 19.49 N ATOM 0 H GLN A 2 10.550 -9.138 -1.945 1.00 9.27 H new ATOM 0 HA GLN A 2 7.727 -9.009 -2.307 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.391 -10.415 -0.206 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.641 -10.494 -0.253 1.00 14.46 H new ATOM 0 HG2 GLN A 2 9.336 -11.319 -2.725 1.00 17.01 H new ATOM 0 HG3 GLN A 2 8.976 -12.474 -1.457 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.524 -10.251 -3.827 1.00 19.49 H new ATOM 0 HE22 GLN A 2 5.987 -11.097 -4.034 1.00 19.49 H new ATOM 37 N ILE A 3 6.945 -7.588 -0.285 1.00 5.87 N ATOM 38 CA ILE A 3 6.466 -6.804 0.814 1.00 5.07 C ATOM 39 C ILE A 3 5.081 -7.265 1.163 1.00 4.01 C ATOM 40 O ILE A 3 4.316 -7.869 0.438 1.00 4.61 O ATOM 41 CB ILE A 3 6.432 -5.269 0.647 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.787 -4.838 -0.671 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.864 -4.768 0.796 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.409 -3.346 -0.720 1.00 10.83 C ATOM 0 H ILE A 3 6.215 -7.793 -0.968 1.00 5.87 H new ATOM 0 HA ILE A 3 7.207 -6.973 1.595 1.00 5.07 H new ATOM 0 HB ILE A 3 5.801 -4.821 1.414 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.474 -5.056 -1.489 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.891 -5.436 -0.839 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.884 -3.684 0.684 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.243 -5.038 1.782 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.490 -5.223 0.029 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.957 -3.117 -1.685 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.697 -3.125 0.075 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.304 -2.739 -0.585 1.00 10.83 H new ATOM 56 N PHE A 4 4.705 -7.099 2.421 1.00 4.55 N ATOM 57 CA PHE A 4 3.347 -7.511 2.951 1.00 4.68 C ATOM 58 C PHE A 4 2.379 -6.339 3.368 1.00 5.30 C ATOM 59 O PHE A 4 2.797 -5.240 3.657 1.00 5.58 O ATOM 60 CB PHE A 4 3.535 -8.482 4.201 1.00 4.83 C ATOM 61 CG PHE A 4 4.598 -9.505 3.937 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.409 -10.602 3.001 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.762 -9.492 4.643 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.373 -11.625 2.841 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.720 -10.538 4.536 1.00 10.61 C ATOM 66 CZ PHE A 4 6.473 -11.548 3.625 1.00 8.90 C ATOM 0 H PHE A 4 5.307 -6.679 3.129 1.00 4.55 H new ATOM 0 HA PHE A 4 2.863 -8.002 2.107 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.800 -7.898 5.082 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.592 -8.982 4.422 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.506 -10.637 2.410 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.964 -8.662 5.304 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.238 -12.426 2.130 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.611 -10.543 5.146 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.211 -12.331 3.533 1.00 8.90 H new ATOM 76 N VAL A 5 1.087 -6.514 3.312 1.00 4.44 N ATOM 77 CA VAL A 5 0.063 -5.482 3.689 1.00 3.87 C ATOM 78 C VAL A 5 -1.042 -6.090 4.438 1.00 4.93 C ATOM 79 O VAL A 5 -1.780 -7.010 4.053 1.00 6.84 O ATOM 80 CB VAL A 5 -0.549 -4.717 2.473 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.344 -3.532 3.094 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.527 -4.155 1.513 1.00 9.13 C ATOM 0 H VAL A 5 0.669 -7.390 2.999 1.00 4.44 H new ATOM 0 HA VAL A 5 0.608 -4.762 4.300 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.163 -5.394 1.879 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.804 -2.946 2.298 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.120 -3.920 3.754 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.666 -2.898 3.665 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.042 -3.634 0.688 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.169 -3.460 2.053 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.129 -4.975 1.121 1.00 9.13 H new ATOM 92 N LYS A 6 -1.335 -5.594 5.619 1.00 6.04 N ATOM 93 CA LYS A 6 -2.431 -6.083 6.499 1.00 6.12 C ATOM 94 C LYS A 6 -3.762 -5.367 6.275 1.00 6.57 C ATOM 95 O LYS A 6 -3.877 -4.148 6.054 1.00 5.76 O ATOM 96 CB LYS A 6 -2.058 -6.020 8.018 1.00 7.45 C ATOM 97 CG LYS A 6 -0.902 -6.903 8.357 1.00 11.12 C ATOM 98 CD LYS A 6 -0.459 -6.745 9.821 1.00 14.54 C ATOM 99 CE LYS A 6 0.359 -7.943 10.363 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.411 -9.182 10.414 1.00 20.55 N ATOM 0 H LYS A 6 -0.816 -4.816 6.027 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.560 -7.126 6.210 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.818 -4.992 8.288 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.922 -6.313 8.614 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.174 -7.942 8.172 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.065 -6.671 7.699 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.139 -5.838 9.913 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.342 -6.609 10.445 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.236 -8.092 9.733 1.00 18.84 H new ATOM 0 HE3 LYS A 6 0.722 -7.706 11.363 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.147 -9.918 10.893 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.294 -9.020 10.939 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.635 -9.492 9.447 1.00 20.55 H new ATOM 114 N THR A 7 -4.829 -6.131 6.166 1.00 7.41 N ATOM 115 CA THR A 7 -6.220 -5.794 5.911 1.00 7.48 C ATOM 116 C THR A 7 -7.000 -6.118 7.072 1.00 8.75 C ATOM 117 O THR A 7 -6.795 -7.138 7.784 1.00 8.58 O ATOM 118 CB THR A 7 -6.822 -6.405 4.607 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.102 -7.767 4.741 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.846 -6.217 3.447 1.00 9.17 C ATOM 0 H THR A 7 -4.729 -7.141 6.268 1.00 7.41 H new ATOM 0 HA THR A 7 -6.255 -4.721 5.723 1.00 7.48 H new ATOM 0 HB THR A 7 -7.758 -5.882 4.412 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.478 -8.108 3.903 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.272 -6.646 2.540 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.663 -5.153 3.294 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.906 -6.718 3.678 1.00 9.17 H new ATOM 128 N LEU A 8 -8.087 -5.337 7.338 1.00 9.84 N ATOM 129 CA LEU A 8 -8.913 -5.366 8.516 1.00 14.15 C ATOM 130 C LEU A 8 -9.598 -6.718 8.725 1.00 17.37 C ATOM 131 O LEU A 8 -9.776 -7.218 9.845 1.00 17.01 O ATOM 132 CB LEU A 8 -10.071 -4.270 8.397 1.00 16.63 C ATOM 133 CG LEU A 8 -11.035 -4.058 9.553 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.248 -3.634 10.824 1.00 19.31 C ATOM 135 CD2 LEU A 8 -12.146 -3.087 9.311 1.00 18.59 C ATOM 0 H LEU A 8 -8.405 -4.634 6.671 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.248 -5.168 9.357 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.592 -3.312 8.194 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.667 -4.521 7.519 1.00 16.63 H new ATOM 0 HG LEU A 8 -11.525 -5.023 9.682 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.944 -3.483 11.649 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.535 -4.415 11.088 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.712 -2.705 10.627 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -12.769 -3.017 10.203 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -11.729 -2.106 9.082 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -12.752 -3.429 8.472 1.00 18.59 H new ATOM 147 N THR A 9 -9.987 -7.323 7.600 1.00 18.33 N ATOM 148 CA THR A 9 -10.999 -8.437 7.516 1.00 19.24 C ATOM 149 C THR A 9 -10.310 -9.756 7.538 1.00 19.48 C ATOM 150 O THR A 9 -10.752 -10.737 6.926 1.00 23.14 O ATOM 151 CB THR A 9 -11.909 -8.365 6.234 1.00 18.97 C ATOM 152 OG1 THR A 9 -11.096 -8.311 5.042 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.616 -7.043 6.276 1.00 19.70 C ATOM 0 H THR A 9 -9.612 -7.063 6.688 1.00 18.33 H new ATOM 0 HA THR A 9 -11.648 -8.319 8.384 1.00 19.24 H new ATOM 0 HB THR A 9 -12.572 -9.230 6.217 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.675 -8.268 4.253 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.261 -6.948 5.403 1.00 19.70 H new ATOM 0 HG22 THR A 9 -13.219 -6.982 7.182 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.882 -6.237 6.274 1.00 19.70 H new ATOM 161 N GLY A 10 -9.192 -9.827 8.375 1.00 19.43 N ATOM 162 CA GLY A 10 -8.350 -10.986 8.486 1.00 18.74 C ATOM 163 C GLY A 10 -7.588 -11.329 7.260 1.00 17.62 C ATOM 164 O GLY A 10 -7.679 -12.524 6.778 1.00 19.74 O ATOM 0 H GLY A 10 -8.896 -9.053 8.969 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -7.644 -10.827 9.301 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -8.968 -11.840 8.762 1.00 18.74 H new ATOM 168 N LYS A 11 -6.665 -10.432 6.807 1.00 13.56 N ATOM 169 CA LYS A 11 -5.721 -10.928 5.800 1.00 11.91 C ATOM 170 C LYS A 11 -4.425 -10.165 5.934 1.00 10.18 C ATOM 171 O LYS A 11 -4.341 -9.028 6.483 1.00 9.10 O ATOM 172 CB LYS A 11 -6.319 -10.907 4.367 1.00 13.43 C ATOM 173 CG LYS A 11 -5.678 -11.905 3.371 1.00 16.69 C ATOM 174 CD LYS A 11 -6.454 -12.127 2.101 1.00 17.92 C ATOM 175 CE LYS A 11 -5.661 -12.947 1.025 1.00 20.81 C ATOM 176 NZ LYS A 11 -6.554 -13.206 -0.094 1.00 21.93 N ATOM 0 H LYS A 11 -6.566 -9.459 7.096 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.511 -11.982 5.981 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.386 -11.119 4.433 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.218 -9.900 3.963 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.682 -11.546 3.112 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.551 -12.864 3.873 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.381 -12.650 2.336 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -6.732 -11.161 1.680 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -4.785 -12.391 0.692 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -5.301 -13.884 1.450 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -6.258 -14.077 -0.580 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.527 -13.318 0.257 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -6.516 -12.408 -0.760 1.00 21.93 H new ATOM 190 N THR A 12 -3.315 -10.791 5.471 1.00 9.63 N ATOM 191 CA THR A 12 -1.969 -10.160 5.362 1.00 9.85 C ATOM 192 C THR A 12 -1.563 -10.616 3.991 1.00 11.66 C ATOM 193 O THR A 12 -1.353 -11.834 3.799 1.00 12.33 O ATOM 194 CB THR A 12 -0.957 -10.655 6.450 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.413 -10.158 7.682 1.00 10.91 O ATOM 196 CG2 THR A 12 0.446 -10.178 6.310 1.00 9.63 C ATOM 0 H THR A 12 -3.326 -11.762 5.158 1.00 9.63 H new ATOM 0 HA THR A 12 -1.983 -9.081 5.513 1.00 9.85 H new ATOM 0 HB THR A 12 -0.926 -11.740 6.353 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.449 -10.887 8.336 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.051 -10.586 7.119 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.849 -10.509 5.353 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.466 -9.089 6.355 1.00 9.63 H new ATOM 204 N ILE A 13 -1.558 -9.694 3.038 1.00 10.42 N ATOM 205 CA ILE A 13 -1.395 -10.010 1.628 1.00 11.84 C ATOM 206 C ILE A 13 0.106 -9.991 1.361 1.00 10.55 C ATOM 207 O ILE A 13 0.862 -9.507 2.190 1.00 11.92 O ATOM 208 CB ILE A 13 -2.192 -9.120 0.677 1.00 14.86 C ATOM 209 CG1 ILE A 13 -1.848 -7.613 0.661 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.638 -9.295 1.007 1.00 17.08 C ATOM 211 CD1 ILE A 13 -2.342 -6.959 -0.658 1.00 16.46 C ATOM 0 H ILE A 13 -1.668 -8.697 3.225 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.819 -10.993 1.420 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.923 -9.451 -0.326 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.311 -7.119 1.515 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -0.771 -7.478 0.760 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.240 -8.672 0.345 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.917 -10.340 0.875 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.813 -9.000 2.042 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -2.092 -5.898 -0.654 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -1.859 -7.442 -1.507 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.422 -7.077 -0.740 1.00 16.46 H new ATOM 223 N THR A 14 0.555 -10.481 0.213 1.00 9.39 N ATOM 224 CA THR A 14 1.979 -10.421 -0.150 1.00 9.63 C ATOM 225 C THR A 14 2.140 -9.854 -1.534 1.00 11.20 C ATOM 226 O THR A 14 1.664 -10.499 -2.453 1.00 11.63 O ATOM 227 CB THR A 14 2.617 -11.828 -0.156 1.00 10.38 C ATOM 228 OG1 THR A 14 2.495 -12.526 1.069 1.00 16.30 O ATOM 229 CG2 THR A 14 4.138 -11.588 -0.336 1.00 11.66 C ATOM 0 H THR A 14 -0.039 -10.925 -0.487 1.00 9.39 H new ATOM 0 HA THR A 14 2.470 -9.791 0.592 1.00 9.63 H new ATOM 0 HB THR A 14 2.122 -12.416 -0.929 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.246 -12.293 1.654 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.658 -12.546 -0.350 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.315 -11.065 -1.276 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.511 -10.984 0.491 1.00 11.66 H new ATOM 237 N LEU A 15 2.875 -8.718 -1.724 1.00 8.29 N ATOM 238 CA LEU A 15 3.070 -8.010 -2.951 1.00 9.03 C ATOM 239 C LEU A 15 4.506 -8.103 -3.456 1.00 8.59 C ATOM 240 O LEU A 15 5.458 -8.078 -2.731 1.00 7.79 O ATOM 241 CB LEU A 15 2.710 -6.525 -2.811 1.00 11.08 C ATOM 242 CG LEU A 15 1.252 -6.193 -2.430 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.123 -4.695 -2.167 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.217 -6.659 -3.486 1.00 15.27 C ATOM 0 H LEU A 15 3.365 -8.272 -0.948 1.00 8.29 H new ATOM 0 HA LEU A 15 2.406 -8.489 -3.670 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.365 -6.087 -2.059 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.935 -6.031 -3.756 1.00 11.08 H new ATOM 0 HG LEU A 15 1.021 -6.752 -1.523 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.093 -4.460 -1.898 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.786 -4.411 -1.349 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.398 -4.143 -3.066 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.787 -6.393 -3.154 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.425 -6.172 -4.439 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.284 -7.740 -3.609 1.00 15.27 H new ATOM 256 N GLU A 16 4.692 -8.254 -4.797 1.00 11.04 N ATOM 257 CA GLU A 16 6.023 -8.279 -5.463 1.00 11.50 C ATOM 258 C GLU A 16 6.232 -6.972 -6.243 1.00 10.13 C ATOM 259 O GLU A 16 5.633 -6.675 -7.266 1.00 9.83 O ATOM 260 CB GLU A 16 6.125 -9.492 -6.438 1.00 17.22 C ATOM 261 CG GLU A 16 7.501 -9.562 -7.192 1.00 23.33 C ATOM 262 CD GLU A 16 8.762 -9.530 -6.335 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.808 -10.007 -5.150 1.00 28.90 O ATOM 264 OE2 GLU A 16 9.819 -9.169 -6.863 1.00 28.86 O ATOM 0 H GLU A 16 3.916 -8.362 -5.450 1.00 11.04 H new ATOM 0 HA GLU A 16 6.795 -8.379 -4.700 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.977 -10.415 -5.877 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.319 -9.431 -7.170 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.517 -10.477 -7.784 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.546 -8.728 -7.893 1.00 23.33 H new ATOM 271 N VAL A 17 7.039 -6.156 -5.656 1.00 8.99 N ATOM 272 CA VAL A 17 7.294 -4.794 -6.180 1.00 8.85 C ATOM 273 C VAL A 17 8.777 -4.518 -6.388 1.00 8.04 C ATOM 274 O VAL A 17 9.703 -5.360 -6.125 1.00 8.99 O ATOM 275 CB VAL A 17 6.853 -3.777 -5.082 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.447 -4.080 -4.670 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.738 -3.859 -3.818 1.00 10.54 C ATOM 0 H VAL A 17 7.553 -6.381 -4.804 1.00 8.99 H new ATOM 0 HA VAL A 17 6.760 -4.705 -7.126 1.00 8.85 H new ATOM 0 HB VAL A 17 6.946 -2.779 -5.511 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.132 -3.373 -3.903 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.788 -3.995 -5.534 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.395 -5.094 -4.273 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.391 -3.132 -3.083 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.675 -4.861 -3.394 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.773 -3.641 -4.083 1.00 10.54 H new ATOM 287 N GLU A 18 9.053 -3.343 -6.891 1.00 7.29 N ATOM 288 CA GLU A 18 10.393 -2.883 -7.051 1.00 7.08 C ATOM 289 C GLU A 18 10.379 -1.568 -6.184 1.00 6.45 C ATOM 290 O GLU A 18 9.312 -1.023 -5.897 1.00 5.28 O ATOM 291 CB GLU A 18 10.887 -2.612 -8.475 1.00 10.28 C ATOM 292 CG GLU A 18 11.101 -3.891 -9.293 1.00 12.65 C ATOM 293 CD GLU A 18 12.247 -4.791 -8.759 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.378 -4.311 -8.560 1.00 18.17 O ATOM 295 OE2 GLU A 18 11.992 -5.994 -8.524 1.00 14.33 O ATOM 0 H GLU A 18 8.343 -2.679 -7.201 1.00 7.29 H new ATOM 0 HA GLU A 18 11.098 -3.658 -6.750 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.165 -1.976 -8.988 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.824 -2.057 -8.428 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.174 -4.465 -9.301 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.317 -3.619 -10.326 1.00 12.65 H new ATOM 302 N PRO A 19 11.569 -1.131 -5.733 1.00 7.24 N ATOM 303 CA PRO A 19 11.679 0.081 -4.863 1.00 7.07 C ATOM 304 C PRO A 19 11.228 1.406 -5.467 1.00 6.65 C ATOM 305 O PRO A 19 10.860 2.329 -4.728 1.00 6.37 O ATOM 306 CB PRO A 19 13.217 0.085 -4.661 1.00 7.61 C ATOM 307 CG PRO A 19 13.753 -1.338 -4.689 1.00 8.16 C ATOM 308 CD PRO A 19 12.788 -1.905 -5.741 1.00 7.49 C ATOM 0 HA PRO A 19 11.035 0.017 -3.986 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.693 0.676 -5.444 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.465 0.556 -3.710 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.798 -1.394 -4.995 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.676 -1.841 -3.725 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.248 -1.872 -6.729 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.570 -2.951 -5.526 1.00 7.49 H new ATOM 316 N SER A 20 11.347 1.633 -6.813 1.00 6.80 N ATOM 317 CA SER A 20 10.902 2.827 -7.565 1.00 6.28 C ATOM 318 C SER A 20 9.544 2.683 -8.102 1.00 8.45 C ATOM 319 O SER A 20 9.036 3.496 -8.870 1.00 7.26 O ATOM 320 CB SER A 20 11.848 3.246 -8.773 1.00 8.57 C ATOM 321 OG SER A 20 11.903 2.293 -9.855 1.00 11.13 O ATOM 0 H SER A 20 11.782 0.943 -7.425 1.00 6.80 H new ATOM 0 HA SER A 20 10.939 3.612 -6.810 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.508 4.204 -9.167 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.857 3.399 -8.390 1.00 8.57 H new ATOM 0 HG SER A 20 12.503 2.627 -10.555 1.00 11.13 H new ATOM 327 N ASP A 21 8.778 1.656 -7.706 1.00 7.50 N ATOM 328 CA ASP A 21 7.288 1.701 -7.739 1.00 7.70 C ATOM 329 C ASP A 21 6.685 2.866 -6.845 1.00 7.08 C ATOM 330 O ASP A 21 7.067 3.132 -5.738 1.00 8.11 O ATOM 331 CB ASP A 21 6.672 0.289 -7.496 1.00 11.00 C ATOM 332 CG ASP A 21 7.091 -0.807 -8.511 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.357 -0.385 -9.677 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.024 -1.993 -8.164 1.00 18.03 O ATOM 0 H ASP A 21 9.157 0.776 -7.356 1.00 7.50 H new ATOM 0 HA ASP A 21 6.982 1.976 -8.749 1.00 7.70 H new ATOM 0 HB2 ASP A 21 6.950 -0.042 -6.495 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.586 0.378 -7.512 1.00 11.00 H new ATOM 339 N THR A 22 5.674 3.540 -7.410 1.00 5.37 N ATOM 340 CA THR A 22 5.008 4.637 -6.602 1.00 6.01 C ATOM 341 C THR A 22 3.844 4.095 -5.959 1.00 8.01 C ATOM 342 O THR A 22 3.324 3.065 -6.380 1.00 8.11 O ATOM 343 CB THR A 22 4.570 5.801 -7.568 1.00 8.92 C ATOM 344 OG1 THR A 22 3.607 5.523 -8.549 1.00 10.22 O ATOM 345 CG2 THR A 22 5.799 6.345 -8.363 1.00 9.65 C ATOM 0 H THR A 22 5.303 3.384 -8.347 1.00 5.37 H new ATOM 0 HA THR A 22 5.702 5.023 -5.856 1.00 6.01 H new ATOM 0 HB THR A 22 4.121 6.500 -6.862 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.430 6.332 -9.073 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.477 7.149 -9.025 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.544 6.727 -7.665 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.235 5.540 -8.955 1.00 9.65 H new ATOM 353 N ILE A 23 3.363 4.690 -4.899 1.00 8.32 N ATOM 354 CA ILE A 23 2.278 4.187 -4.025 1.00 9.92 C ATOM 355 C ILE A 23 1.010 3.908 -4.765 1.00 10.01 C ATOM 356 O ILE A 23 0.212 2.991 -4.479 1.00 8.71 O ATOM 357 CB ILE A 23 1.882 5.076 -2.883 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.111 5.511 -1.982 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.849 4.381 -1.961 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.960 4.333 -1.422 1.00 12.30 C ATOM 0 H ILE A 23 3.723 5.591 -4.585 1.00 8.32 H new ATOM 0 HA ILE A 23 2.740 3.281 -3.631 1.00 9.92 H new ATOM 0 HB ILE A 23 1.451 5.962 -3.348 1.00 10.78 H new ATOM 0 HG12 ILE A 23 3.760 6.162 -2.568 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.739 6.102 -1.145 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.582 5.051 -1.143 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.044 4.136 -2.535 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.281 3.467 -1.555 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.777 4.728 -0.818 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.330 3.692 -0.805 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.368 3.753 -2.250 1.00 12.30 H new ATOM 372 N GLU A 24 0.704 4.706 -5.751 1.00 9.54 N ATOM 373 CA GLU A 24 -0.358 4.568 -6.722 1.00 11.81 C ATOM 374 C GLU A 24 -0.182 3.280 -7.609 1.00 11.14 C ATOM 375 O GLU A 24 -1.151 2.498 -7.765 1.00 10.62 O ATOM 376 CB GLU A 24 -0.331 5.814 -7.675 1.00 19.24 C ATOM 377 CG GLU A 24 -1.328 5.795 -8.860 1.00 27.76 C ATOM 378 CD GLU A 24 -1.149 7.062 -9.673 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.675 8.099 -9.223 1.00 34.80 O ATOM 380 OE2 GLU A 24 -0.567 7.008 -10.780 1.00 36.51 O ATOM 0 H GLU A 24 1.244 5.556 -5.914 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.299 4.490 -6.178 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.526 6.705 -7.078 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.677 5.915 -8.078 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.154 4.919 -9.485 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.351 5.726 -8.491 1.00 27.76 H new ATOM 387 N ASN A 25 1.067 2.962 -8.115 1.00 9.43 N ATOM 388 CA ASN A 25 1.322 1.730 -8.769 1.00 10.96 C ATOM 389 C ASN A 25 1.014 0.515 -7.855 1.00 9.68 C ATOM 390 O ASN A 25 0.436 -0.481 -8.320 1.00 9.33 O ATOM 391 CB ASN A 25 2.820 1.698 -9.266 1.00 16.78 C ATOM 392 CG ASN A 25 2.978 0.705 -10.441 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.206 -0.483 -10.196 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.801 1.183 -11.666 1.00 24.70 N ATOM 0 H ASN A 25 1.877 3.579 -8.055 1.00 9.43 H new ATOM 0 HA ASN A 25 0.656 1.654 -9.628 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.127 2.695 -9.581 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.476 1.407 -8.445 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.851 0.557 -12.470 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.615 2.176 -11.804 1.00 24.70 H new ATOM 401 N VAL A 26 1.395 0.647 -6.557 1.00 6.52 N ATOM 402 CA VAL A 26 1.174 -0.347 -5.426 1.00 5.53 C ATOM 403 C VAL A 26 -0.300 -0.621 -5.110 1.00 4.42 C ATOM 404 O VAL A 26 -0.641 -1.749 -4.790 1.00 3.40 O ATOM 405 CB VAL A 26 2.025 0.027 -4.211 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.706 -0.963 -3.038 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.525 -0.006 -4.587 1.00 8.12 C ATOM 0 H VAL A 26 1.888 1.480 -6.236 1.00 6.52 H new ATOM 0 HA VAL A 26 1.526 -1.318 -5.774 1.00 5.53 H new ATOM 0 HB VAL A 26 1.788 1.040 -3.885 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.309 -0.703 -2.168 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.649 -0.894 -2.781 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.938 -1.982 -3.349 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.124 0.261 -3.717 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.795 -1.008 -4.919 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.714 0.706 -5.391 1.00 8.12 H new ATOM 417 N LYS A 27 -1.171 0.394 -5.164 1.00 2.64 N ATOM 418 CA LYS A 27 -2.603 0.320 -4.995 1.00 4.14 C ATOM 419 C LYS A 27 -3.252 -0.456 -6.152 1.00 5.58 C ATOM 420 O LYS A 27 -4.131 -1.266 -5.952 1.00 4.11 O ATOM 421 CB LYS A 27 -3.296 1.707 -4.745 1.00 3.97 C ATOM 422 CG LYS A 27 -3.140 2.162 -3.321 1.00 7.45 C ATOM 423 CD LYS A 27 -3.594 3.627 -3.118 1.00 9.02 C ATOM 424 CE LYS A 27 -3.266 4.224 -1.756 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.736 5.618 -1.730 1.00 15.47 N ATOM 0 H LYS A 27 -0.859 1.349 -5.340 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.769 -0.237 -4.073 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.867 2.453 -5.414 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.356 1.633 -4.988 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.721 1.510 -2.668 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -2.096 2.063 -3.023 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.132 4.244 -3.888 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.672 3.681 -3.271 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.746 3.648 -0.965 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.192 4.183 -1.574 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.279 6.124 -0.945 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.494 6.083 -2.628 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.768 5.634 -1.599 1.00 15.47 H new ATOM 439 N ALA A 28 -2.748 -0.231 -7.364 1.00 6.61 N ATOM 440 CA ALA A 28 -3.202 -1.147 -8.460 1.00 7.74 C ATOM 441 C ALA A 28 -2.719 -2.595 -8.350 1.00 9.17 C ATOM 442 O ALA A 28 -3.429 -3.488 -8.789 1.00 11.45 O ATOM 443 CB ALA A 28 -2.906 -0.489 -9.749 1.00 7.68 C ATOM 0 H ALA A 28 -2.085 0.501 -7.620 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.278 -1.292 -8.369 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -3.226 -1.133 -10.568 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -3.439 0.460 -9.804 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.834 -0.308 -9.827 1.00 7.68 H new ATOM 449 N LYS A 29 -1.546 -2.936 -7.796 1.00 8.96 N ATOM 450 CA LYS A 29 -1.087 -4.385 -7.561 1.00 7.90 C ATOM 451 C LYS A 29 -1.977 -5.122 -6.512 1.00 6.92 C ATOM 452 O LYS A 29 -2.277 -6.299 -6.644 1.00 6.87 O ATOM 453 CB LYS A 29 0.368 -4.352 -7.043 1.00 10.28 C ATOM 454 CG LYS A 29 1.380 -3.712 -7.958 1.00 14.94 C ATOM 455 CD LYS A 29 2.778 -3.755 -7.313 1.00 19.69 C ATOM 456 CE LYS A 29 4.016 -3.349 -8.140 1.00 22.63 C ATOM 457 NZ LYS A 29 4.565 -4.529 -8.925 1.00 24.98 N ATOM 0 H LYS A 29 -0.864 -2.244 -7.486 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.168 -4.927 -8.503 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.382 -3.822 -6.091 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.685 -5.376 -6.843 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.397 -4.232 -8.916 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.096 -2.679 -8.161 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.750 -3.113 -6.433 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.942 -4.773 -6.960 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.750 -2.545 -8.826 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.788 -2.960 -7.476 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 5.332 -4.205 -9.548 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.933 -5.244 -8.265 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.806 -4.947 -9.500 1.00 24.98 H new ATOM 471 N ILE A 30 -2.502 -4.347 -5.510 1.00 4.57 N ATOM 472 CA ILE A 30 -3.557 -4.824 -4.628 1.00 5.58 C ATOM 473 C ILE A 30 -4.895 -4.939 -5.315 1.00 7.26 C ATOM 474 O ILE A 30 -5.551 -5.906 -5.053 1.00 9.46 O ATOM 475 CB ILE A 30 -3.636 -3.823 -3.437 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.276 -3.691 -2.776 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.724 -4.212 -2.438 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.172 -2.498 -1.773 1.00 2.00 C ATOM 0 H ILE A 30 -2.195 -3.394 -5.314 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.317 -5.833 -4.293 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.919 -2.846 -3.829 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.048 -4.617 -2.248 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.517 -3.570 -3.549 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.746 -3.488 -1.623 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.692 -4.223 -2.940 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.512 -5.203 -2.037 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.171 -2.471 -1.343 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.367 -1.563 -2.298 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.906 -2.627 -0.977 1.00 2.00 H new ATOM 490 N GLN A 31 -5.276 -3.998 -6.238 1.00 7.06 N ATOM 491 CA GLN A 31 -6.530 -4.091 -7.072 1.00 8.67 C ATOM 492 C GLN A 31 -6.532 -5.354 -7.929 1.00 10.90 C ATOM 493 O GLN A 31 -7.536 -6.104 -7.987 1.00 9.63 O ATOM 494 CB GLN A 31 -6.738 -2.805 -7.851 1.00 9.12 C ATOM 495 CG GLN A 31 -8.065 -2.826 -8.601 1.00 10.76 C ATOM 496 CD GLN A 31 -8.386 -1.668 -9.536 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.414 -0.997 -9.388 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.456 -1.364 -10.489 1.00 14.76 N ATOM 0 H GLN A 31 -4.729 -3.158 -6.426 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.397 -4.193 -6.419 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.716 -1.955 -7.169 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.920 -2.668 -8.558 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.101 -3.745 -9.186 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.863 -2.887 -7.862 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.618 -1.938 -10.585 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.599 -0.563 -11.104 1.00 14.76 H new ATOM 507 N ASP A 32 -5.388 -5.614 -8.555 1.00 10.93 N ATOM 508 CA ASP A 32 -5.115 -6.831 -9.265 1.00 14.01 C ATOM 509 C ASP A 32 -5.268 -8.153 -8.487 1.00 14.04 C ATOM 510 O ASP A 32 -5.806 -9.167 -8.969 1.00 13.39 O ATOM 511 CB ASP A 32 -3.691 -6.672 -9.823 1.00 18.01 C ATOM 512 CG ASP A 32 -3.347 -7.609 -11.016 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.145 -7.669 -11.965 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.230 -8.225 -10.998 1.00 25.17 O ATOM 0 H ASP A 32 -4.610 -4.955 -8.575 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.882 -6.944 -10.032 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.554 -5.638 -10.141 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.979 -6.855 -9.019 1.00 18.01 H new ATOM 519 N LYS A 33 -4.823 -8.122 -7.229 1.00 14.22 N ATOM 520 CA LYS A 33 -4.923 -9.268 -6.364 1.00 14.00 C ATOM 521 C LYS A 33 -6.268 -9.397 -5.658 1.00 12.37 C ATOM 522 O LYS A 33 -6.941 -10.416 -5.730 1.00 12.17 O ATOM 523 CB LYS A 33 -3.900 -9.320 -5.276 1.00 18.62 C ATOM 524 CG LYS A 33 -3.832 -10.526 -4.370 1.00 24.00 C ATOM 525 CD LYS A 33 -2.798 -10.235 -3.257 1.00 27.61 C ATOM 526 CE LYS A 33 -1.342 -10.066 -3.649 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.716 -11.231 -4.457 1.00 30.06 N ATOM 0 H LYS A 33 -4.390 -7.305 -6.798 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.769 -10.081 -7.073 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -2.922 -9.208 -5.743 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.053 -8.446 -4.643 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -4.811 -10.731 -3.936 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -3.542 -11.411 -4.936 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -3.111 -9.326 -2.743 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.854 -11.047 -2.532 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.248 -9.152 -4.235 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.756 -9.924 -2.741 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.278 -11.011 -4.670 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.764 -12.107 -3.898 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.241 -11.358 -5.346 1.00 30.06 H new ATOM 541 N GLU A 34 -6.680 -8.366 -4.908 1.00 10.11 N ATOM 542 CA GLU A 34 -7.809 -8.359 -3.957 1.00 10.07 C ATOM 543 C GLU A 34 -9.030 -7.601 -4.504 1.00 9.32 C ATOM 544 O GLU A 34 -10.079 -7.579 -3.841 1.00 11.61 O ATOM 545 CB GLU A 34 -7.328 -7.689 -2.624 1.00 14.77 C ATOM 546 CG GLU A 34 -6.366 -8.505 -1.714 1.00 18.75 C ATOM 547 CD GLU A 34 -7.103 -9.684 -1.036 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.977 -9.442 -0.167 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.846 -10.844 -1.432 1.00 25.19 O ATOM 0 H GLU A 34 -6.210 -7.461 -4.948 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.122 -9.390 -3.789 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -6.835 -6.751 -2.878 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.211 -7.436 -2.038 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.535 -8.885 -2.308 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -5.941 -7.852 -0.952 1.00 18.75 H new ATOM 556 N GLY A 35 -9.066 -6.959 -5.714 1.00 7.22 N ATOM 557 CA GLY A 35 -10.224 -6.309 -6.351 1.00 6.29 C ATOM 558 C GLY A 35 -10.626 -4.940 -5.884 1.00 6.93 C ATOM 559 O GLY A 35 -11.659 -4.423 -6.310 1.00 7.41 O ATOM 0 H GLY A 35 -8.229 -6.886 -6.293 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.023 -6.248 -7.420 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.084 -6.967 -6.226 1.00 6.29 H new ATOM 563 N ILE A 36 -9.928 -4.309 -4.957 1.00 5.86 N ATOM 564 CA ILE A 36 -10.310 -3.061 -4.326 1.00 6.07 C ATOM 565 C ILE A 36 -9.857 -1.908 -5.182 1.00 6.36 C ATOM 566 O ILE A 36 -8.656 -1.763 -5.505 1.00 6.18 O ATOM 567 CB ILE A 36 -9.637 -2.913 -2.890 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.738 -4.227 -2.029 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.340 -1.668 -2.170 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.519 -4.250 -1.121 1.00 9.49 C ATOM 0 H ILE A 36 -9.040 -4.670 -4.609 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.394 -3.059 -4.214 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.567 -2.740 -3.000 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.657 -4.236 -1.443 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.760 -5.109 -2.670 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.908 -1.529 -1.179 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.182 -0.768 -2.764 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.409 -1.858 -2.076 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.544 -5.146 -0.501 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.613 -4.253 -1.728 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.525 -3.367 -0.482 1.00 9.49 H new ATOM 582 N PRO A 37 -10.755 -1.006 -5.573 1.00 8.65 N ATOM 583 CA PRO A 37 -10.451 0.278 -6.246 1.00 9.18 C ATOM 584 C PRO A 37 -9.411 1.190 -5.568 1.00 9.85 C ATOM 585 O PRO A 37 -9.656 1.455 -4.367 1.00 8.51 O ATOM 586 CB PRO A 37 -11.785 1.003 -6.439 1.00 11.42 C ATOM 587 CG PRO A 37 -12.706 0.390 -5.455 1.00 9.27 C ATOM 588 CD PRO A 37 -12.188 -1.036 -5.313 1.00 8.33 C ATOM 0 HA PRO A 37 -9.959 0.034 -7.187 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.680 2.074 -6.266 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -12.157 0.880 -7.456 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -12.685 0.920 -4.503 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.737 0.408 -5.807 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.389 -1.420 -4.313 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.692 -1.699 -6.016 1.00 8.33 H new ATOM 596 N PRO A 38 -8.253 1.719 -6.114 1.00 8.71 N ATOM 597 CA PRO A 38 -7.209 2.670 -5.605 1.00 9.08 C ATOM 598 C PRO A 38 -7.759 3.827 -4.845 1.00 9.28 C ATOM 599 O PRO A 38 -7.166 4.249 -3.886 1.00 6.50 O ATOM 600 CB PRO A 38 -6.406 3.157 -6.874 1.00 10.31 C ATOM 601 CG PRO A 38 -6.484 1.927 -7.717 1.00 10.81 C ATOM 602 CD PRO A 38 -7.779 1.156 -7.403 1.00 12.00 C ATOM 0 HA PRO A 38 -6.575 2.155 -4.883 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.867 4.021 -7.353 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.379 3.435 -6.636 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.459 2.197 -8.773 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.618 1.292 -7.530 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.521 1.291 -8.190 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.592 0.085 -7.322 1.00 12.00 H new ATOM 610 N ASP A 39 -8.972 4.345 -5.208 1.00 11.20 N ATOM 611 CA ASP A 39 -9.639 5.482 -4.590 1.00 14.96 C ATOM 612 C ASP A 39 -10.149 5.157 -3.224 1.00 13.99 C ATOM 613 O ASP A 39 -10.217 6.034 -2.379 1.00 13.75 O ATOM 614 CB ASP A 39 -10.649 6.253 -5.525 1.00 24.16 C ATOM 615 CG ASP A 39 -11.068 7.598 -4.943 1.00 31.06 C ATOM 616 OD1 ASP A 39 -10.233 8.524 -4.808 1.00 34.22 O ATOM 617 OD2 ASP A 39 -12.250 7.818 -4.624 1.00 35.55 O ATOM 0 H ASP A 39 -9.515 3.948 -5.974 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.866 6.235 -4.438 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.189 6.410 -6.501 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.534 5.638 -5.685 1.00 24.16 H new ATOM 622 N GLN A 40 -10.573 3.892 -2.999 1.00 11.60 N ATOM 623 CA GLN A 40 -11.027 3.396 -1.713 1.00 10.76 C ATOM 624 C GLN A 40 -9.867 2.881 -0.848 1.00 8.01 C ATOM 625 O GLN A 40 -9.895 2.593 0.363 1.00 8.96 O ATOM 626 CB GLN A 40 -12.162 2.316 -1.902 1.00 11.14 C ATOM 627 CG GLN A 40 -12.726 1.791 -0.542 1.00 14.85 C ATOM 628 CD GLN A 40 -13.832 0.686 -0.802 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.917 0.944 -1.329 1.00 20.52 O ATOM 630 NE2 GLN A 40 -13.464 -0.558 -0.461 1.00 18.16 N ATOM 0 H GLN A 40 -10.603 3.185 -3.734 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.458 4.234 -1.166 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.975 2.747 -2.486 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.768 1.477 -2.476 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -11.918 1.374 0.059 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.153 2.617 0.027 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -12.555 -0.720 -0.027 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.093 -1.342 -0.636 1.00 18.16 H new ATOM 639 N GLN A 41 -8.666 2.768 -1.408 1.00 6.52 N ATOM 640 CA GLN A 41 -7.552 2.318 -0.663 1.00 3.87 C ATOM 641 C GLN A 41 -6.725 3.513 -0.053 1.00 4.79 C ATOM 642 O GLN A 41 -6.482 4.478 -0.800 1.00 6.34 O ATOM 643 CB GLN A 41 -6.483 1.541 -1.525 1.00 4.20 C ATOM 644 CG GLN A 41 -7.128 0.271 -2.123 1.00 3.20 C ATOM 645 CD GLN A 41 -6.055 -0.578 -2.826 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.904 -0.656 -2.377 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.387 -1.210 -3.961 1.00 7.13 N ATOM 0 H GLN A 41 -8.465 2.990 -2.383 1.00 6.52 H new ATOM 0 HA GLN A 41 -8.007 1.676 0.091 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.108 2.182 -2.323 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.628 1.270 -0.906 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.606 -0.311 -1.335 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.908 0.548 -2.832 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.338 -1.141 -4.324 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.689 -1.760 -4.461 1.00 7.13 H new ATOM 656 N ARG A 42 -6.305 3.374 1.223 1.00 5.73 N ATOM 657 CA ARG A 42 -5.420 4.274 1.985 1.00 6.97 C ATOM 658 C ARG A 42 -4.314 3.402 2.605 1.00 7.15 C ATOM 659 O ARG A 42 -4.582 2.344 3.149 1.00 7.33 O ATOM 660 CB ARG A 42 -6.213 5.086 3.089 1.00 13.23 C ATOM 661 CG ARG A 42 -5.233 5.887 3.884 1.00 21.27 C ATOM 662 CD ARG A 42 -5.674 6.904 4.856 1.00 26.14 C ATOM 663 NE ARG A 42 -6.395 8.040 4.158 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.323 8.880 4.670 1.00 34.32 C ATOM 665 NH1 ARG A 42 -7.855 8.756 5.912 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.922 9.678 3.838 1.00 36.39 N ATOM 0 H ARG A 42 -6.597 2.574 1.784 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.987 5.026 1.325 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.948 5.742 2.622 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.761 4.405 3.739 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.612 5.176 4.430 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -4.584 6.393 3.169 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.334 6.447 5.593 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -4.812 7.293 5.398 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.149 8.190 3.179 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.557 7.993 6.520 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.552 9.425 6.237 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.685 9.653 2.846 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.630 10.330 4.176 1.00 36.39 H new ATOM 680 N LEU A 43 -3.030 3.738 2.472 1.00 4.65 N ATOM 681 CA LEU A 43 -1.909 2.899 2.958 1.00 3.51 C ATOM 682 C LEU A 43 -1.153 3.634 4.092 1.00 5.56 C ATOM 683 O LEU A 43 -0.784 4.828 4.130 1.00 4.19 O ATOM 684 CB LEU A 43 -0.967 2.527 1.720 1.00 3.74 C ATOM 685 CG LEU A 43 -1.518 1.475 0.782 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.745 1.398 -0.512 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.535 0.086 1.517 1.00 6.41 C ATOM 0 H LEU A 43 -2.726 4.602 2.023 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.279 1.967 3.384 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.772 3.434 1.148 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.008 2.180 2.105 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.536 1.757 0.511 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.180 0.629 -1.150 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.791 2.361 -1.021 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.295 1.149 -0.300 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.931 -0.676 0.846 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.520 -0.182 1.812 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.165 0.151 2.404 1.00 6.41 H new ATOM 699 N ILE A 44 -0.859 2.792 5.119 1.00 4.58 N ATOM 700 CA ILE A 44 -0.307 3.215 6.361 1.00 5.55 C ATOM 701 C ILE A 44 0.772 2.193 6.650 1.00 5.46 C ATOM 702 O ILE A 44 0.627 1.012 6.322 1.00 6.04 O ATOM 703 CB ILE A 44 -1.243 3.207 7.620 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.540 4.000 7.264 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.350 3.721 8.796 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.466 4.148 8.503 1.00 13.90 C ATOM 0 H ILE A 44 -1.016 1.785 5.069 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.017 4.258 6.232 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.630 2.240 7.940 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.274 4.987 6.886 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.076 3.487 6.466 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.936 3.744 9.715 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.501 3.053 8.925 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.008 4.725 8.569 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.361 4.704 8.224 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.751 3.160 8.864 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.937 4.684 9.291 1.00 13.90 H new ATOM 718 N PHE A 45 1.966 2.563 7.125 1.00 6.75 N ATOM 719 CA PHE A 45 3.084 1.712 7.476 1.00 4.70 C ATOM 720 C PHE A 45 3.691 2.396 8.674 1.00 6.34 C ATOM 721 O PHE A 45 4.199 3.542 8.584 1.00 5.45 O ATOM 722 CB PHE A 45 4.162 1.681 6.355 1.00 5.51 C ATOM 723 CG PHE A 45 5.557 1.133 6.751 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.643 -0.084 7.368 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.688 1.955 6.524 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.945 -0.579 7.725 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.947 1.468 6.891 1.00 6.64 C ATOM 728 CZ PHE A 45 8.079 0.179 7.504 1.00 6.84 C ATOM 0 H PHE A 45 2.182 3.547 7.283 1.00 6.75 H new ATOM 0 HA PHE A 45 2.759 0.686 7.645 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.780 1.078 5.531 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.289 2.695 5.976 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.755 -0.660 7.582 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.581 2.933 6.079 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.038 -1.558 8.172 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.827 2.068 6.711 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.051 -0.195 7.789 1.00 6.84 H new ATOM 738 N ALA A 46 3.760 1.741 9.872 1.00 6.53 N ATOM 739 CA ALA A 46 4.470 2.098 11.103 1.00 7.15 C ATOM 740 C ALA A 46 3.915 3.414 11.697 1.00 9.00 C ATOM 741 O ALA A 46 4.568 4.226 12.299 1.00 11.15 O ATOM 742 CB ALA A 46 5.967 2.162 10.894 1.00 8.99 C ATOM 0 H ALA A 46 3.261 0.860 9.993 1.00 6.53 H new ATOM 0 HA ALA A 46 4.291 1.305 11.829 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.454 2.430 11.832 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.330 1.189 10.561 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.197 2.913 10.138 1.00 8.99 H new ATOM 748 N GLY A 47 2.570 3.606 11.579 1.00 9.35 N ATOM 749 CA GLY A 47 1.891 4.856 11.953 1.00 11.68 C ATOM 750 C GLY A 47 1.857 5.917 10.934 1.00 11.14 C ATOM 751 O GLY A 47 1.084 6.914 11.093 1.00 13.93 O ATOM 0 H GLY A 47 1.937 2.891 11.221 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.864 4.616 12.230 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.377 5.254 12.844 1.00 11.68 H new ATOM 755 N LYS A 48 2.579 5.815 9.808 1.00 10.47 N ATOM 756 CA LYS A 48 2.728 6.825 8.794 1.00 8.82 C ATOM 757 C LYS A 48 1.980 6.576 7.505 1.00 7.68 C ATOM 758 O LYS A 48 2.199 5.534 6.860 1.00 6.47 O ATOM 759 CB LYS A 48 4.232 6.913 8.534 1.00 9.74 C ATOM 760 CG LYS A 48 5.154 6.909 9.833 1.00 14.14 C ATOM 761 CD LYS A 48 6.636 7.102 9.516 1.00 16.32 C ATOM 762 CE LYS A 48 7.235 5.954 8.667 1.00 20.04 C ATOM 763 NZ LYS A 48 8.708 6.186 8.474 1.00 23.92 N ATOM 0 H LYS A 48 3.099 4.967 9.584 1.00 10.47 H new ATOM 0 HA LYS A 48 2.287 7.752 9.159 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.523 6.075 7.901 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.433 7.824 7.970 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.826 7.701 10.506 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.022 5.965 10.362 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.767 8.044 8.984 1.00 16.32 H new ATOM 0 HD3 LYS A 48 7.193 7.183 10.450 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.069 4.997 9.162 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.735 5.904 7.700 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 9.109 5.414 7.904 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.856 7.091 7.984 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 9.180 6.213 9.401 1.00 23.92 H new ATOM 777 N GLN A 49 1.022 7.509 7.175 1.00 8.89 N ATOM 778 CA GLN A 49 0.419 7.555 5.836 1.00 7.18 C ATOM 779 C GLN A 49 1.338 7.695 4.652 1.00 8.23 C ATOM 780 O GLN A 49 2.265 8.486 4.577 1.00 9.70 O ATOM 781 CB GLN A 49 -0.660 8.645 5.732 1.00 11.67 C ATOM 782 CG GLN A 49 -1.887 8.243 6.568 1.00 15.82 C ATOM 783 CD GLN A 49 -3.100 9.111 6.273 1.00 20.21 C ATOM 784 OE1 GLN A 49 -3.521 9.403 5.163 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.725 9.429 7.442 1.00 20.67 N ATOM 0 H GLN A 49 0.671 8.217 7.820 1.00 8.89 H new ATOM 0 HA GLN A 49 0.003 6.550 5.761 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -0.264 9.597 6.085 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -0.948 8.786 4.690 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.133 7.200 6.369 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.641 8.316 7.627 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.313 9.151 8.333 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.605 9.945 7.426 1.00 20.67 H new ATOM 794 N LEU A 50 1.030 6.907 3.607 1.00 6.51 N ATOM 795 CA LEU A 50 1.865 6.907 2.391 1.00 7.41 C ATOM 796 C LEU A 50 1.140 7.630 1.206 1.00 8.27 C ATOM 797 O LEU A 50 0.065 7.219 0.737 1.00 8.34 O ATOM 798 CB LEU A 50 2.332 5.405 1.906 1.00 7.13 C ATOM 799 CG LEU A 50 3.094 4.565 2.981 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.566 3.215 2.430 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.236 5.322 3.658 1.00 9.11 C ATOM 0 H LEU A 50 0.229 6.276 3.577 1.00 6.51 H new ATOM 0 HA LEU A 50 2.767 7.453 2.666 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.447 4.850 1.595 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.970 5.506 1.028 1.00 7.13 H new ATOM 0 HG LEU A 50 2.360 4.368 3.763 1.00 7.53 H new ATOM 0 HD11 LEU A 50 4.090 2.666 3.212 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.704 2.637 2.096 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.240 3.381 1.589 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.717 4.675 4.391 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.966 5.626 2.908 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.840 6.206 4.159 1.00 9.11 H new ATOM 813 N GLU A 51 1.817 8.695 0.659 1.00 9.43 N ATOM 814 CA GLU A 51 1.253 9.605 -0.295 1.00 11.90 C ATOM 815 C GLU A 51 1.373 9.035 -1.750 1.00 11.49 C ATOM 816 O GLU A 51 2.429 8.647 -2.243 1.00 9.88 O ATOM 817 CB GLU A 51 1.963 10.970 -0.300 1.00 16.56 C ATOM 818 CG GLU A 51 1.770 11.711 1.052 1.00 26.06 C ATOM 819 CD GLU A 51 2.261 13.099 1.024 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.560 13.954 0.396 1.00 33.44 O ATOM 821 OE2 GLU A 51 3.289 13.424 1.672 1.00 32.13 O ATOM 0 H GLU A 51 2.784 8.914 0.899 1.00 9.43 H new ATOM 0 HA GLU A 51 0.212 9.729 0.003 1.00 11.90 H new ATOM 0 HB2 GLU A 51 3.027 10.828 -0.491 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.572 11.583 -1.112 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.711 11.711 1.312 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.291 11.163 1.837 1.00 26.06 H new ATOM 828 N ASP A 52 0.231 9.071 -2.445 1.00 12.71 N ATOM 829 CA ASP A 52 0.039 8.356 -3.726 1.00 16.56 C ATOM 830 C ASP A 52 1.078 8.494 -4.774 1.00 15.83 C ATOM 831 O ASP A 52 1.463 7.551 -5.474 1.00 17.21 O ATOM 832 CB ASP A 52 -1.285 8.793 -4.360 1.00 21.05 C ATOM 833 CG ASP A 52 -2.442 8.446 -3.462 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.819 7.249 -3.520 1.00 25.82 O ATOM 835 OD2 ASP A 52 -3.036 9.303 -2.772 1.00 28.37 O ATOM 0 H ASP A 52 -0.590 9.594 -2.141 1.00 12.71 H new ATOM 0 HA ASP A 52 0.080 7.312 -3.417 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.269 9.867 -4.544 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.410 8.306 -5.327 1.00 21.05 H new ATOM 840 N GLY A 53 1.594 9.781 -4.884 1.00 15.00 N ATOM 841 CA GLY A 53 2.717 10.103 -5.807 1.00 11.77 C ATOM 842 C GLY A 53 4.146 9.878 -5.277 1.00 11.10 C ATOM 843 O GLY A 53 5.096 10.206 -6.038 1.00 11.25 O ATOM 0 H GLY A 53 1.247 10.579 -4.351 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.594 9.507 -6.711 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.625 11.149 -6.100 1.00 11.77 H new ATOM 847 N ARG A 54 4.420 9.301 -4.104 1.00 8.53 N ATOM 848 CA ARG A 54 5.756 9.008 -3.593 1.00 9.05 C ATOM 849 C ARG A 54 6.073 7.584 -3.994 1.00 8.96 C ATOM 850 O ARG A 54 5.295 6.775 -4.469 1.00 11.60 O ATOM 851 CB ARG A 54 5.866 9.181 -2.037 1.00 7.97 C ATOM 852 CG ARG A 54 5.814 10.650 -1.531 1.00 9.62 C ATOM 853 CD ARG A 54 7.166 11.393 -1.361 1.00 12.20 C ATOM 854 NE ARG A 54 6.903 12.715 -0.732 1.00 18.23 N ATOM 855 CZ ARG A 54 7.720 13.378 0.098 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.888 12.934 0.442 1.00 25.50 N ATOM 857 NH2 ARG A 54 7.217 14.524 0.579 1.00 23.38 N ATOM 0 H ARG A 54 3.683 9.014 -3.459 1.00 8.53 H new ATOM 0 HA ARG A 54 6.469 9.716 -4.016 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.057 8.622 -1.567 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.800 8.731 -1.702 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.199 11.224 -2.224 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.302 10.657 -0.569 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.845 10.807 -0.741 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.651 11.524 -2.329 1.00 12.20 H new ATOM 0 HE ARG A 54 6.013 13.161 -0.954 1.00 18.23 H new ATOM 0 HH11 ARG A 54 9.222 12.042 0.077 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.473 13.477 1.077 1.00 25.50 H new ATOM 0 HH21 ARG A 54 6.282 14.825 0.305 1.00 23.38 H new ATOM 0 HH22 ARG A 54 7.770 15.095 1.219 1.00 23.38 H new ATOM 871 N THR A 55 7.336 7.229 -3.811 1.00 9.05 N ATOM 872 CA THR A 55 7.934 5.955 -4.093 1.00 9.03 C ATOM 873 C THR A 55 8.287 5.313 -2.820 1.00 8.15 C ATOM 874 O THR A 55 8.382 5.935 -1.774 1.00 5.91 O ATOM 875 CB THR A 55 9.180 5.981 -4.944 1.00 11.15 C ATOM 876 OG1 THR A 55 10.178 7.008 -4.609 1.00 11.95 O ATOM 877 CG2 THR A 55 8.729 6.397 -6.395 1.00 11.71 C ATOM 0 H THR A 55 8.016 7.887 -3.430 1.00 9.05 H new ATOM 0 HA THR A 55 7.184 5.415 -4.670 1.00 9.03 H new ATOM 0 HB THR A 55 9.631 4.998 -4.809 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.941 6.934 -5.219 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.599 6.430 -7.051 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.014 5.668 -6.777 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.261 7.381 -6.363 1.00 11.71 H new ATOM 885 N LEU A 56 8.428 3.939 -2.892 1.00 6.91 N ATOM 886 CA LEU A 56 8.777 3.070 -1.763 1.00 8.29 C ATOM 887 C LEU A 56 10.105 3.332 -1.098 1.00 8.05 C ATOM 888 O LEU A 56 10.285 3.409 0.134 1.00 10.17 O ATOM 889 CB LEU A 56 8.571 1.602 -2.313 1.00 6.60 C ATOM 890 CG LEU A 56 7.181 1.187 -2.697 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.173 -0.265 -3.069 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.238 1.396 -1.520 1.00 8.64 C ATOM 0 H LEU A 56 8.294 3.423 -3.762 1.00 6.91 H new ATOM 0 HA LEU A 56 8.131 3.275 -0.909 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.211 1.479 -3.187 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.931 0.907 -1.554 1.00 6.60 H new ATOM 0 HG LEU A 56 6.854 1.789 -3.544 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.162 -0.564 -3.347 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.845 -0.428 -3.912 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.506 -0.860 -2.219 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.230 1.093 -1.803 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.573 0.795 -0.674 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.235 2.449 -1.239 1.00 8.64 H new ATOM 904 N SER A 57 11.147 3.636 -1.945 1.00 8.92 N ATOM 905 CA SER A 57 12.451 4.059 -1.562 1.00 9.00 C ATOM 906 C SER A 57 12.439 5.390 -0.807 1.00 9.44 C ATOM 907 O SER A 57 13.266 5.597 0.087 1.00 10.91 O ATOM 908 CB SER A 57 13.386 3.991 -2.858 1.00 10.32 C ATOM 909 OG SER A 57 12.859 4.908 -3.782 1.00 13.59 O ATOM 0 H SER A 57 11.045 3.574 -2.958 1.00 8.92 H new ATOM 0 HA SER A 57 12.881 3.387 -0.819 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.416 4.243 -2.606 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.397 2.984 -3.275 1.00 10.32 H new ATOM 0 HG SER A 57 13.404 4.902 -4.596 1.00 13.59 H new ATOM 915 N ASP A 58 11.542 6.335 -1.130 1.00 9.11 N ATOM 916 CA ASP A 58 11.485 7.644 -0.475 1.00 7.91 C ATOM 917 C ASP A 58 11.051 7.476 1.015 1.00 9.12 C ATOM 918 O ASP A 58 11.287 8.282 1.884 1.00 8.61 O ATOM 919 CB ASP A 58 10.566 8.562 -1.246 1.00 8.41 C ATOM 920 CG ASP A 58 10.590 10.019 -0.846 1.00 11.50 C ATOM 921 OD1 ASP A 58 9.958 10.393 0.146 1.00 11.70 O ATOM 922 OD2 ASP A 58 11.335 10.805 -1.468 1.00 10.05 O ATOM 0 H ASP A 58 10.836 6.209 -1.855 1.00 9.11 H new ATOM 0 HA ASP A 58 12.474 8.103 -0.471 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.821 8.493 -2.304 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.546 8.194 -1.139 1.00 8.41 H new ATOM 927 N TYR A 59 10.399 6.353 1.281 1.00 7.97 N ATOM 928 CA TYR A 59 9.923 5.961 2.598 1.00 8.45 C ATOM 929 C TYR A 59 10.751 4.910 3.258 1.00 10.98 C ATOM 930 O TYR A 59 10.495 4.599 4.399 1.00 12.95 O ATOM 931 CB TYR A 59 8.547 5.389 2.400 1.00 7.94 C ATOM 932 CG TYR A 59 7.518 6.494 2.196 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.355 7.555 3.030 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.805 6.432 1.034 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.329 8.451 2.892 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.726 7.295 0.791 1.00 6.52 C ATOM 937 CZ TYR A 59 5.545 8.367 1.707 1.00 6.76 C ATOM 938 OH TYR A 59 4.528 9.249 1.533 1.00 7.63 O ATOM 0 H TYR A 59 10.180 5.666 0.559 1.00 7.97 H new ATOM 0 HA TYR A 59 9.959 6.841 3.240 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.547 4.724 1.536 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.272 4.787 3.266 1.00 7.94 H new ATOM 0 HD1 TYR A 59 8.063 7.697 3.833 1.00 4.59 H new ATOM 0 HD2 TYR A 59 7.077 5.703 0.285 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.123 9.191 3.651 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.065 7.152 -0.051 1.00 6.52 H new ATOM 0 HH TYR A 59 4.884 10.162 1.531 1.00 7.63 H new ATOM 948 N ASN A 60 11.780 4.470 2.480 1.00 12.38 N ATOM 949 CA ASN A 60 12.817 3.529 2.794 1.00 13.94 C ATOM 950 C ASN A 60 12.331 2.121 3.157 1.00 14.16 C ATOM 951 O ASN A 60 12.900 1.381 3.970 1.00 14.26 O ATOM 952 CB ASN A 60 13.653 4.184 3.943 1.00 19.23 C ATOM 953 CG ASN A 60 14.059 5.623 3.633 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.660 6.593 4.301 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.877 5.914 2.596 1.00 24.09 N ATOM 0 H ASN A 60 11.886 4.820 1.528 1.00 12.38 H new ATOM 0 HA ASN A 60 13.416 3.344 1.902 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.072 4.166 4.865 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.549 3.589 4.119 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.131 6.883 2.403 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.240 5.165 2.007 1.00 24.09 H new ATOM 962 N ILE A 61 11.322 1.700 2.409 1.00 11.08 N ATOM 963 CA ILE A 61 10.627 0.455 2.574 1.00 11.78 C ATOM 964 C ILE A 61 11.331 -0.635 1.806 1.00 13.74 C ATOM 965 O ILE A 61 11.297 -0.752 0.592 1.00 14.60 O ATOM 966 CB ILE A 61 9.158 0.567 2.098 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.203 1.571 2.935 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.493 -0.813 2.153 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.858 1.854 2.356 1.00 11.42 C ATOM 0 H ILE A 61 10.956 2.254 1.634 1.00 11.08 H new ATOM 0 HA ILE A 61 10.624 0.208 3.636 1.00 11.78 H new ATOM 0 HB ILE A 61 9.246 0.979 1.093 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.063 1.155 3.933 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.728 2.519 3.055 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.459 -0.732 1.818 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.032 -1.503 1.504 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.514 -1.187 3.177 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.317 2.538 3.010 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.974 2.308 1.372 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.299 0.923 2.263 1.00 11.42 H new ATOM 981 N GLN A 62 12.116 -1.384 2.579 1.00 13.97 N ATOM 982 CA GLN A 62 12.894 -2.528 2.215 1.00 15.52 C ATOM 983 C GLN A 62 12.177 -3.862 2.246 1.00 13.94 C ATOM 984 O GLN A 62 10.910 -3.995 2.357 1.00 12.15 O ATOM 985 CB GLN A 62 14.229 -2.668 3.023 1.00 19.53 C ATOM 986 CG GLN A 62 14.137 -2.737 4.565 1.00 26.38 C ATOM 987 CD GLN A 62 13.976 -4.209 5.067 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.938 -4.947 5.055 1.00 33.23 O ATOM 989 NE2 GLN A 62 12.789 -4.627 5.500 1.00 32.71 N ATOM 0 H GLN A 62 12.221 -1.168 3.570 1.00 13.97 H new ATOM 0 HA GLN A 62 13.112 -2.303 1.171 1.00 15.52 H new ATOM 0 HB2 GLN A 62 14.736 -3.569 2.678 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.867 -1.823 2.763 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.033 -2.299 5.003 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.291 -2.141 4.907 1.00 26.38 H new ATOM 0 HE21 GLN A 62 11.993 -3.989 5.501 1.00 32.71 H new ATOM 0 HE22 GLN A 62 12.675 -5.585 5.831 1.00 32.71 H new ATOM 998 N LYS A 63 12.938 -4.909 1.864 1.00 11.73 N ATOM 999 CA LYS A 63 12.563 -6.327 1.635 1.00 11.97 C ATOM 1000 C LYS A 63 11.806 -6.893 2.832 1.00 10.41 C ATOM 1001 O LYS A 63 12.353 -6.997 3.938 1.00 9.59 O ATOM 1002 CB LYS A 63 13.796 -7.168 1.170 1.00 13.73 C ATOM 1003 CG LYS A 63 13.634 -8.713 1.115 1.00 16.98 C ATOM 1004 CD LYS A 63 14.898 -9.477 0.661 1.00 20.19 C ATOM 1005 CE LYS A 63 14.788 -11.016 0.918 1.00 23.42 C ATOM 1006 NZ LYS A 63 13.575 -11.657 0.424 1.00 25.97 N ATOM 0 H LYS A 63 13.934 -4.772 1.689 1.00 11.73 H new ATOM 0 HA LYS A 63 11.858 -6.387 0.805 1.00 11.97 H new ATOM 0 HB2 LYS A 63 14.081 -6.825 0.176 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.628 -6.941 1.836 1.00 13.73 H new ATOM 0 HG2 LYS A 63 13.345 -9.070 2.103 1.00 16.98 H new ATOM 0 HG3 LYS A 63 12.816 -8.955 0.437 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.065 -9.300 -0.402 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.766 -9.084 1.190 1.00 20.19 H new ATOM 0 HE2 LYS A 63 15.647 -11.504 0.458 1.00 23.42 H new ATOM 0 HE3 LYS A 63 14.858 -11.192 1.991 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 13.765 -12.662 0.236 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 12.823 -11.575 1.138 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 13.270 -11.192 -0.455 1.00 25.97 H new ATOM 1020 N GLU A 64 10.512 -7.271 2.647 1.00 10.04 N ATOM 1021 CA GLU A 64 9.694 -7.951 3.613 1.00 10.94 C ATOM 1022 C GLU A 64 9.163 -7.093 4.711 1.00 9.74 C ATOM 1023 O GLU A 64 8.573 -7.628 5.661 1.00 9.42 O ATOM 1024 CB GLU A 64 10.370 -9.320 4.095 1.00 18.31 C ATOM 1025 CG GLU A 64 10.547 -10.185 2.820 1.00 24.16 C ATOM 1026 CD GLU A 64 11.137 -11.473 3.170 1.00 29.00 C ATOM 1027 OE1 GLU A 64 10.461 -12.418 3.756 1.00 31.72 O ATOM 1028 OE2 GLU A 64 12.344 -11.631 2.807 1.00 32.61 O ATOM 0 H GLU A 64 10.017 -7.089 1.774 1.00 10.04 H new ATOM 0 HA GLU A 64 8.780 -8.229 3.088 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.330 -9.132 4.575 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.742 -9.828 4.827 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.582 -10.337 2.337 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.184 -9.666 2.104 1.00 24.16 H new ATOM 1035 N SER A 65 9.135 -5.721 4.529 1.00 6.85 N ATOM 1036 CA SER A 65 8.408 -4.832 5.341 1.00 6.90 C ATOM 1037 C SER A 65 6.888 -5.146 5.283 1.00 4.72 C ATOM 1038 O SER A 65 6.372 -5.600 4.261 1.00 3.91 O ATOM 1039 CB SER A 65 8.679 -3.330 5.027 1.00 7.28 C ATOM 1040 OG SER A 65 10.060 -3.052 4.834 1.00 10.56 O ATOM 0 H SER A 65 9.648 -5.254 3.781 1.00 6.85 H new ATOM 0 HA SER A 65 8.767 -4.994 6.358 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.126 -3.044 4.132 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.300 -2.718 5.845 1.00 7.28 H new ATOM 0 HG SER A 65 10.339 -3.377 3.953 1.00 10.56 H new ATOM 1046 N THR A 66 6.144 -4.867 6.425 1.00 4.48 N ATOM 1047 CA THR A 66 4.738 -5.244 6.461 1.00 3.80 C ATOM 1048 C THR A 66 4.069 -3.899 6.609 1.00 4.60 C ATOM 1049 O THR A 66 4.270 -3.197 7.546 1.00 5.33 O ATOM 1050 CB THR A 66 4.329 -5.983 7.672 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.937 -7.264 7.751 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.792 -6.203 7.618 1.00 3.40 C ATOM 0 H THR A 66 6.501 -4.410 7.264 1.00 4.48 H new ATOM 0 HA THR A 66 4.502 -5.870 5.600 1.00 3.80 H new ATOM 0 HB THR A 66 4.637 -5.395 8.537 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.640 -7.717 8.568 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.471 -6.748 8.506 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.287 -5.238 7.583 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.538 -6.778 6.728 1.00 3.40 H new ATOM 1060 N LEU A 67 3.192 -3.554 5.698 1.00 4.17 N ATOM 1061 CA LEU A 67 2.422 -2.347 5.633 1.00 3.85 C ATOM 1062 C LEU A 67 0.962 -2.647 6.113 1.00 3.80 C ATOM 1063 O LEU A 67 0.516 -3.705 6.524 1.00 5.54 O ATOM 1064 CB LEU A 67 2.385 -1.695 4.225 1.00 7.18 C ATOM 1065 CG LEU A 67 3.720 -1.688 3.376 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.400 -0.907 2.100 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.975 -1.137 4.036 1.00 11.66 C ATOM 0 H LEU A 67 2.984 -4.172 4.914 1.00 4.17 H new ATOM 0 HA LEU A 67 2.914 -1.626 6.285 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.620 -2.206 3.640 1.00 7.18 H new ATOM 0 HB3 LEU A 67 2.059 -0.662 4.344 1.00 7.18 H new ATOM 0 HG LEU A 67 3.994 -2.730 3.212 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.286 -0.866 1.467 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.593 -1.404 1.562 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.093 0.106 2.361 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.809 -1.196 3.337 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.811 -0.097 4.319 1.00 11.66 H new ATOM 0 HD23 LEU A 67 5.205 -1.723 4.926 1.00 11.66 H new ATOM 1079 N HIS A 68 0.076 -1.647 6.163 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.345 -1.685 6.548 1.00 4.17 C ATOM 1081 C HIS A 68 -2.166 -0.973 5.584 1.00 5.32 C ATOM 1082 O HIS A 68 -1.736 -0.053 4.910 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.571 -1.051 7.993 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.767 -1.897 9.192 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -0.783 -2.675 9.697 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -2.832 -2.107 9.964 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -1.257 -3.322 10.744 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -2.498 -3.034 10.965 1.00 16.30 N ATOM 0 H HIS A 68 0.359 -0.700 5.912 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.641 -2.734 6.569 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.712 -0.411 8.195 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.443 -0.401 7.920 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -3.798 -1.639 9.840 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -0.679 -4.009 11.344 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -3.101 -3.399 11.703 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.397 -1.482 5.296 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.276 -1.019 4.298 1.00 3.97 C ATOM 1098 C LEU A 69 -5.549 -0.758 5.015 1.00 5.07 C ATOM 1099 O LEU A 69 -6.119 -1.704 5.569 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.534 -2.041 3.153 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.745 -1.787 2.200 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.683 -0.481 1.505 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.965 -2.855 1.136 1.00 9.96 C ATOM 0 H LEU A 69 -3.782 -2.273 5.812 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.846 -0.146 3.806 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.633 -2.091 2.541 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.667 -3.023 3.606 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.584 -1.810 2.895 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.555 -0.370 0.860 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.672 0.323 2.241 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.777 -0.433 0.902 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.828 -2.588 0.526 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.081 -2.926 0.503 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.144 -3.816 1.617 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.993 0.537 4.977 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.222 0.903 5.633 1.00 6.26 C ATOM 1117 C VAL A 70 -8.071 1.468 4.544 1.00 9.22 C ATOM 1118 O VAL A 70 -7.614 2.201 3.671 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.013 1.761 6.875 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.052 0.959 7.859 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.495 3.207 6.640 1.00 8.54 C ATOM 0 H VAL A 70 -5.511 1.302 4.505 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.740 0.058 6.088 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.000 1.929 7.305 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -5.882 1.547 8.761 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -6.516 0.010 8.127 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.100 0.770 7.364 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.387 3.715 7.598 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.528 3.170 6.138 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.206 3.752 6.019 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.420 1.151 4.443 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.215 1.572 3.340 1.00 16.06 C ATOM 1133 C LEU A 71 -10.851 2.868 3.712 1.00 18.09 C ATOM 1134 O LEU A 71 -11.304 3.067 4.834 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.107 0.380 2.824 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.367 -0.917 2.469 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.313 -2.077 1.981 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.296 -0.618 1.408 1.00 19.57 C ATOM 0 H LEU A 71 -9.927 0.604 5.139 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.652 1.809 2.437 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.850 0.152 3.589 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.651 0.716 1.941 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.906 -1.279 3.388 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.717 -2.960 1.749 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.028 -2.318 2.767 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.850 -1.757 1.088 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.769 -1.538 1.154 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.772 -0.214 0.514 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.587 0.110 1.802 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.039 3.732 2.694 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.678 5.043 2.670 1.00 25.83 C ATOM 1152 C ARG A 72 -12.999 4.954 1.940 1.00 27.74 C ATOM 1153 O ARG A 72 -13.024 4.798 0.723 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.805 6.081 2.091 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.412 7.531 1.927 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.337 8.425 1.341 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.822 9.848 1.512 1.00 35.08 N ATOM 1158 CZ ARG A 72 -10.316 10.976 1.012 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -9.275 10.967 0.216 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -10.758 12.098 1.542 1.00 35.02 N ATOM 0 H ARG A 72 -10.702 3.488 1.763 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.865 5.347 3.700 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.913 6.157 2.713 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.480 5.739 1.109 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.285 7.507 1.275 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.744 7.916 2.891 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.386 8.275 1.853 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -10.172 8.195 0.288 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.654 9.960 2.092 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -8.832 10.083 -0.035 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -8.908 11.844 -0.153 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -11.449 12.070 2.292 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -10.409 12.994 1.203 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.134 5.173 2.579 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.409 5.154 1.926 1.00 30.76 C ATOM 1176 C LEU A 73 -15.683 6.554 1.260 1.00 32.18 C ATOM 1177 O LEU A 73 -15.483 7.620 1.884 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.537 4.947 3.072 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.442 3.532 3.680 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.350 3.358 4.913 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.833 2.414 2.698 1.00 29.11 C ATOM 0 H LEU A 73 -14.185 5.371 3.578 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.430 4.366 1.174 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.409 5.694 3.855 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.528 5.099 2.645 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.390 3.442 3.950 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -17.245 2.345 5.302 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -17.060 4.074 5.682 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.388 3.532 4.628 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.743 1.447 3.193 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.863 2.560 2.372 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.171 2.442 1.833 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.107 6.605 0.037 1.00 33.82 N ATOM 1194 CA ARG A 74 -16.615 7.852 -0.533 1.00 35.33 C ATOM 1195 C ARG A 74 -18.132 8.053 -0.297 1.00 36.22 C ATOM 1196 O ARG A 74 -18.775 8.989 -0.792 1.00 36.70 O ATOM 1197 CB ARG A 74 -16.319 7.908 -2.031 1.00 36.91 C ATOM 1198 CG ARG A 74 -14.868 8.059 -2.455 1.00 38.62 C ATOM 1199 CD ARG A 74 -14.065 9.181 -1.825 1.00 39.75 C ATOM 1200 NE ARG A 74 -12.618 9.180 -2.279 1.00 41.13 N ATOM 1201 CZ ARG A 74 -11.894 10.288 -2.280 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -12.193 11.273 -1.467 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -10.895 10.421 -3.133 1.00 41.93 N ATOM 0 H ARG A 74 -16.119 5.809 -0.600 1.00 33.82 H new ATOM 0 HA ARG A 74 -16.098 8.661 -0.017 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -16.709 6.997 -2.485 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -16.881 8.741 -2.454 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -14.357 7.120 -2.243 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -14.847 8.197 -3.536 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -14.522 10.138 -2.078 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -14.103 9.087 -0.740 1.00 39.75 H new ATOM 0 HE ARG A 74 -12.193 8.306 -2.590 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -12.986 11.187 -0.831 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -11.633 12.125 -1.471 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -10.682 9.670 -3.790 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -10.336 11.274 -3.135 1.00 41.93 H new ATOM 1217 N GLY A 75 -18.738 7.074 0.413 1.00 36.31 N ATOM 1218 CA GLY A 75 -20.149 7.123 0.770 1.00 36.07 C ATOM 1219 C GLY A 75 -20.323 8.138 1.934 1.00 36.16 C ATOM 1220 O GLY A 75 -21.218 8.982 1.986 1.00 36.26 O ATOM 0 H GLY A 75 -18.255 6.240 0.746 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -20.748 7.425 -0.089 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -20.499 6.136 1.072 1.00 36.07 H new ATOM 1224 N GLY A 76 -19.391 8.052 2.925 1.00 36.05 N ATOM 1225 CA GLY A 76 -19.339 9.040 3.981 1.00 36.19 C ATOM 1226 C GLY A 76 -17.844 9.227 4.348 1.00 36.20 C ATOM 1227 O GLY A 76 -17.352 10.379 4.249 1.00 0.00 O ATOM 1228 OXT GLY A 76 -17.205 8.221 4.762 1.00 0.00 O ATOM 0 H GLY A 76 -18.689 7.315 2.993 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -19.776 9.982 3.651 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -19.911 8.710 4.848 1.00 36.19 H new TER 1232 GLY A 76