USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 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 7 THR OG1 : rot 172:sc= -0.0164 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.017 USER MOD Set 2.1: A 6 LYS NZ :NH3+ -118:sc= 1.21 (180deg=-0.0292) USER MOD Set 2.2: A 12 THR OG1 : rot 180:sc= 0.515 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -159:sc= 2.53 (180deg=2.35) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 142:sc= 1.23 (180deg=0.86) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.077 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.069 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -161:sc= 1.31 (180deg=1.14) USER MOD Single : A 29 LYS NZ :NH3+ 159:sc= 0.585 (180deg=0.405) USER MOD Single : A 31 GLN : amide:sc= -0.272 K(o=-0.27,f=-0.79) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0.154 X(o=0.15,f=-0.02) USER MOD Single : A 41 GLN : amide:sc= 0.854 K(o=0.85,f=-5.5!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.134 X(o=-0.13,f=-0.13) USER MOD Single : A 55 THR OG1 : rot -77:sc= 1.15 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 15:sc= -0.481 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.096) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 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 11.589 -7.081 -4.710 1.00 9.67 N ATOM 2 CA MET A 1 11.514 -7.492 -3.248 1.00 10.38 C ATOM 3 C MET A 1 10.118 -7.897 -2.769 1.00 9.62 C ATOM 4 O MET A 1 9.143 -7.419 -3.340 1.00 9.62 O ATOM 5 CB MET A 1 12.201 -6.420 -2.377 1.00 13.77 C ATOM 6 CG MET A 1 11.484 -5.079 -2.101 1.00 16.29 C ATOM 7 SD MET A 1 12.500 -3.911 -1.118 1.00 17.17 S ATOM 8 CE MET A 1 11.186 -2.790 -0.802 1.00 16.11 C ATOM 0 H1 MET A 1 12.570 -7.167 -5.045 1.00 9.67 H new ATOM 0 H2 MET A 1 10.974 -7.699 -5.276 1.00 9.67 H new ATOM 0 H3 MET A 1 11.275 -6.095 -4.810 1.00 9.67 H new ATOM 0 HA MET A 1 12.069 -8.423 -3.136 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.419 -6.877 -1.412 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.158 -6.187 -2.843 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.220 -4.612 -3.050 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.551 -5.274 -1.572 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.554 -1.959 -0.200 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.797 -2.410 -1.747 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.390 -3.305 -0.263 1.00 16.11 H new ATOM 20 N GLN A 2 10.041 -8.783 -1.694 1.00 9.27 N ATOM 21 CA GLN A 2 8.792 -9.291 -1.089 1.00 9.07 C ATOM 22 C GLN A 2 8.427 -8.324 0.023 1.00 8.72 C ATOM 23 O GLN A 2 9.191 -8.096 0.962 1.00 8.22 O ATOM 24 CB GLN A 2 9.120 -10.692 -0.552 1.00 14.46 C ATOM 25 CG GLN A 2 7.871 -11.514 -0.052 1.00 17.01 C ATOM 26 CD GLN A 2 8.286 -12.981 0.198 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.986 -13.267 1.149 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.748 -13.918 -0.601 1.00 19.49 N ATOM 0 H GLN A 2 10.875 -9.152 -1.238 1.00 9.27 H new ATOM 0 HA GLN A 2 7.952 -9.361 -1.780 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.621 -11.259 -1.337 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.827 -10.594 0.272 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.477 -11.075 0.865 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.074 -11.472 -0.794 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.165 -13.641 -1.391 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.923 -14.906 -0.418 1.00 19.49 H new ATOM 37 N ILE A 3 7.195 -7.809 -0.068 1.00 5.87 N ATOM 38 CA ILE A 3 6.592 -6.931 0.915 1.00 5.07 C ATOM 39 C ILE A 3 5.219 -7.516 1.274 1.00 4.01 C ATOM 40 O ILE A 3 4.658 -8.308 0.516 1.00 4.61 O ATOM 41 CB ILE A 3 6.462 -5.463 0.617 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.566 -5.191 -0.592 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.837 -4.753 0.508 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.241 -3.703 -0.737 1.00 10.83 C ATOM 0 H ILE A 3 6.579 -8.004 -0.857 1.00 5.87 H new ATOM 0 HA ILE A 3 7.312 -6.918 1.734 1.00 5.07 H new ATOM 0 HB ILE A 3 5.960 -5.021 1.477 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.060 -5.545 -1.497 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.640 -5.757 -0.492 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.684 -3.696 0.292 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.376 -4.857 1.450 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.418 -5.207 -0.294 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.603 -3.553 -1.608 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.723 -3.355 0.157 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.165 -3.139 -0.864 1.00 10.83 H new ATOM 56 N PHE A 4 4.673 -7.146 2.428 1.00 4.55 N ATOM 57 CA PHE A 4 3.458 -7.540 2.885 1.00 4.68 C ATOM 58 C PHE A 4 2.439 -6.447 3.148 1.00 5.30 C ATOM 59 O PHE A 4 2.783 -5.367 3.584 1.00 5.58 O ATOM 60 CB PHE A 4 3.588 -8.383 4.168 1.00 4.83 C ATOM 61 CG PHE A 4 4.487 -9.625 4.089 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.435 -10.555 3.081 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.495 -9.713 5.021 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.354 -11.599 2.980 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.361 -10.904 4.993 1.00 10.61 C ATOM 66 CZ PHE A 4 6.290 -11.840 3.996 1.00 8.90 C ATOM 0 H PHE A 4 5.149 -6.516 3.074 1.00 4.55 H new ATOM 0 HA PHE A 4 3.072 -8.120 2.047 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.967 -7.739 4.961 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.590 -8.704 4.467 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.654 -10.475 2.339 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.647 -8.932 5.751 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.345 -12.232 2.105 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.078 -11.044 5.788 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.921 -12.717 3.992 1.00 8.90 H new ATOM 76 N VAL A 5 1.157 -6.634 2.856 1.00 4.44 N ATOM 77 CA VAL A 5 0.034 -5.700 3.148 1.00 3.87 C ATOM 78 C VAL A 5 -0.988 -6.373 4.018 1.00 4.93 C ATOM 79 O VAL A 5 -1.495 -7.405 3.612 1.00 6.84 O ATOM 80 CB VAL A 5 -0.551 -4.923 2.029 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.218 -3.657 2.596 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.534 -4.536 0.909 1.00 9.13 C ATOM 0 H VAL A 5 0.838 -7.480 2.384 1.00 4.44 H new ATOM 0 HA VAL A 5 0.508 -4.886 3.696 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.292 -5.551 1.533 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.652 -3.078 1.781 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.003 -3.942 3.296 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.472 -3.053 3.113 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.050 -3.968 0.114 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.322 -3.932 1.359 1.00 9.13 H new ATOM 0 HG23 VAL A 5 0.968 -5.445 0.493 1.00 9.13 H new ATOM 92 N LYS A 6 -1.287 -5.852 5.189 1.00 6.04 N ATOM 93 CA LYS A 6 -2.288 -6.360 6.113 1.00 6.12 C ATOM 94 C LYS A 6 -3.560 -5.605 5.727 1.00 6.57 C ATOM 95 O LYS A 6 -3.759 -4.399 5.887 1.00 5.76 O ATOM 96 CB LYS A 6 -1.983 -5.995 7.584 1.00 7.45 C ATOM 97 CG LYS A 6 -0.866 -6.793 8.092 1.00 11.12 C ATOM 98 CD LYS A 6 -1.322 -7.972 8.937 1.00 14.54 C ATOM 99 CE LYS A 6 -2.096 -9.027 8.143 1.00 18.84 C ATOM 100 NZ LYS A 6 -2.159 -10.348 8.810 1.00 20.55 N ATOM 0 H LYS A 6 -0.816 -5.020 5.544 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.342 -7.447 6.049 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.743 -4.934 7.659 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.868 -6.166 8.198 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.276 -7.160 7.252 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.212 -6.156 8.687 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.450 -8.440 9.395 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.950 -7.606 9.749 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -3.111 -8.668 7.972 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.631 -9.146 7.164 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.688 -11.060 8.216 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.680 -10.295 9.732 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -3.153 -10.618 8.952 1.00 20.55 H new ATOM 114 N THR A 7 -4.476 -6.335 5.125 1.00 7.41 N ATOM 115 CA THR A 7 -5.854 -5.924 4.645 1.00 7.48 C ATOM 116 C THR A 7 -6.735 -5.317 5.708 1.00 8.75 C ATOM 117 O THR A 7 -6.448 -5.365 6.900 1.00 8.58 O ATOM 118 CB THR A 7 -6.604 -7.045 3.839 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.158 -8.089 4.608 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.739 -7.586 2.684 1.00 9.17 C ATOM 0 H THR A 7 -4.298 -7.319 4.924 1.00 7.41 H new ATOM 0 HA THR A 7 -5.643 -5.119 3.941 1.00 7.48 H new ATOM 0 HB THR A 7 -7.474 -6.536 3.423 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.709 -8.661 4.034 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.290 -8.359 2.149 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.497 -6.773 1.999 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.818 -8.009 3.086 1.00 9.17 H new ATOM 128 N LEU A 8 -7.876 -4.721 5.292 1.00 9.84 N ATOM 129 CA LEU A 8 -8.916 -4.140 6.144 1.00 14.15 C ATOM 130 C LEU A 8 -9.562 -5.071 7.056 1.00 17.37 C ATOM 131 O LEU A 8 -9.894 -4.700 8.186 1.00 17.01 O ATOM 132 CB LEU A 8 -9.928 -3.480 5.191 1.00 16.63 C ATOM 133 CG LEU A 8 -11.077 -2.535 5.729 1.00 18.88 C ATOM 134 CD1 LEU A 8 -12.349 -3.311 6.057 1.00 19.31 C ATOM 135 CD2 LEU A 8 -10.625 -1.621 6.849 1.00 18.59 C ATOM 0 H LEU A 8 -8.099 -4.633 4.301 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.454 -3.422 6.822 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.352 -2.899 4.470 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.413 -4.284 4.638 1.00 16.63 H new ATOM 0 HG LEU A 8 -11.332 -1.864 4.909 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -13.111 -2.623 6.423 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -12.712 -3.810 5.159 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -12.134 -4.055 6.824 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -11.461 -1.000 7.172 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.273 -2.221 7.689 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -9.815 -0.984 6.494 1.00 18.59 H new ATOM 147 N THR A 9 -9.635 -6.394 6.675 1.00 18.33 N ATOM 148 CA THR A 9 -10.111 -7.415 7.576 1.00 19.24 C ATOM 149 C THR A 9 -8.971 -8.274 8.093 1.00 19.48 C ATOM 150 O THR A 9 -9.196 -9.323 8.700 1.00 23.14 O ATOM 151 CB THR A 9 -11.035 -8.357 6.788 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.509 -8.676 5.495 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.414 -7.766 6.594 1.00 19.70 C ATOM 0 H THR A 9 -9.365 -6.737 5.753 1.00 18.33 H new ATOM 0 HA THR A 9 -10.613 -6.923 8.409 1.00 19.24 H new ATOM 0 HB THR A 9 -11.101 -9.263 7.390 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.127 -9.278 5.030 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.034 -8.465 6.032 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.869 -7.578 7.566 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.334 -6.829 6.043 1.00 19.70 H new ATOM 161 N GLY A 10 -7.684 -7.771 7.945 1.00 19.43 N ATOM 162 CA GLY A 10 -6.541 -8.219 8.749 1.00 18.74 C ATOM 163 C GLY A 10 -5.830 -9.447 8.191 1.00 17.62 C ATOM 164 O GLY A 10 -5.041 -10.092 8.846 1.00 19.74 O ATOM 0 H GLY A 10 -7.444 -7.051 7.263 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.824 -7.402 8.828 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.886 -8.440 9.759 1.00 18.74 H new ATOM 168 N LYS A 11 -6.117 -9.777 6.885 1.00 13.56 N ATOM 169 CA LYS A 11 -5.483 -10.802 6.118 1.00 11.91 C ATOM 170 C LYS A 11 -4.171 -10.411 5.593 1.00 10.18 C ATOM 171 O LYS A 11 -3.982 -9.221 5.283 1.00 9.10 O ATOM 172 CB LYS A 11 -6.379 -11.175 4.965 1.00 13.43 C ATOM 173 CG LYS A 11 -5.959 -12.501 4.199 1.00 16.69 C ATOM 174 CD LYS A 11 -6.775 -12.861 2.925 1.00 17.92 C ATOM 175 CE LYS A 11 -6.372 -12.008 1.728 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.302 -12.261 0.648 1.00 21.93 N ATOM 0 H LYS A 11 -6.837 -9.286 6.355 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.319 -11.645 6.789 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.397 -11.294 5.337 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.394 -10.350 4.253 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.910 -12.413 3.917 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.033 -13.335 4.897 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.627 -13.914 2.686 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.838 -12.726 3.125 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.381 -10.951 1.996 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -5.356 -12.249 1.417 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.496 -11.373 0.142 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -6.889 -12.952 -0.011 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.190 -12.640 1.036 1.00 21.93 H new ATOM 190 N THR A 12 -3.176 -11.309 5.263 1.00 9.63 N ATOM 191 CA THR A 12 -1.851 -10.880 4.647 1.00 9.85 C ATOM 192 C THR A 12 -1.854 -11.037 3.142 1.00 11.66 C ATOM 193 O THR A 12 -2.192 -12.090 2.674 1.00 12.33 O ATOM 194 CB THR A 12 -0.620 -11.553 5.203 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.675 -11.558 6.587 1.00 10.91 O ATOM 196 CG2 THR A 12 0.569 -10.685 4.857 1.00 9.63 C ATOM 0 H THR A 12 -3.258 -12.315 5.407 1.00 9.63 H new ATOM 0 HA THR A 12 -1.780 -9.829 4.927 1.00 9.85 H new ATOM 0 HB THR A 12 -0.551 -12.565 4.803 1.00 10.85 H new ATOM 0 HG1 THR A 12 0.125 -11.997 6.945 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.479 -11.143 5.245 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.645 -10.587 3.774 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.441 -9.698 5.302 1.00 9.63 H new ATOM 204 N ILE A 13 -1.468 -10.019 2.372 1.00 10.42 N ATOM 205 CA ILE A 13 -1.230 -10.175 0.943 1.00 11.84 C ATOM 206 C ILE A 13 0.286 -9.852 0.657 1.00 10.55 C ATOM 207 O ILE A 13 0.956 -8.975 1.236 1.00 11.92 O ATOM 208 CB ILE A 13 -2.117 -9.413 -0.039 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.268 -7.921 0.347 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.517 -10.024 -0.042 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.111 -7.163 -0.758 1.00 16.46 C ATOM 0 H ILE A 13 -1.314 -9.073 2.720 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.508 -11.210 0.744 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.641 -9.484 -1.017 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.760 -7.835 1.316 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.285 -7.461 0.447 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.150 -9.480 -0.743 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.457 -11.070 -0.344 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.945 -9.959 0.959 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.214 -6.114 -0.481 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.601 -7.236 -1.719 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.099 -7.616 -0.836 1.00 16.46 H new ATOM 223 N THR A 14 0.875 -10.569 -0.301 1.00 9.39 N ATOM 224 CA THR A 14 2.257 -10.639 -0.676 1.00 9.63 C ATOM 225 C THR A 14 2.423 -10.071 -2.025 1.00 11.20 C ATOM 226 O THR A 14 1.767 -10.393 -2.985 1.00 11.63 O ATOM 227 CB THR A 14 2.777 -12.085 -0.577 1.00 10.38 C ATOM 228 OG1 THR A 14 2.475 -12.647 0.688 1.00 16.30 O ATOM 229 CG2 THR A 14 4.320 -12.092 -0.640 1.00 11.66 C ATOM 0 H THR A 14 0.313 -11.181 -0.892 1.00 9.39 H new ATOM 0 HA THR A 14 2.858 -10.048 0.015 1.00 9.63 H new ATOM 0 HB THR A 14 2.313 -12.641 -1.392 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.813 -13.566 0.727 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.682 -13.118 -0.569 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.648 -11.655 -1.583 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.721 -11.508 0.189 1.00 11.66 H new ATOM 237 N LEU A 15 3.364 -9.071 -2.176 1.00 8.29 N ATOM 238 CA LEU A 15 3.539 -8.346 -3.390 1.00 9.03 C ATOM 239 C LEU A 15 5.040 -8.331 -3.699 1.00 8.59 C ATOM 240 O LEU A 15 5.802 -8.234 -2.754 1.00 7.79 O ATOM 241 CB LEU A 15 2.984 -6.910 -3.182 1.00 11.08 C ATOM 242 CG LEU A 15 1.444 -6.801 -3.065 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.068 -5.337 -2.781 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.705 -7.310 -4.257 1.00 15.27 C ATOM 0 H LEU A 15 3.998 -8.783 -1.431 1.00 8.29 H new ATOM 0 HA LEU A 15 3.007 -8.799 -4.226 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.430 -6.494 -2.278 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.313 -6.288 -4.015 1.00 11.08 H new ATOM 0 HG LEU A 15 1.140 -7.446 -2.241 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.015 -5.249 -2.697 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.532 -5.017 -1.848 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.421 -4.706 -3.597 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.367 -7.198 -4.095 1.00 15.27 H new ATOM 0 HD22 LEU A 15 1.000 -6.741 -5.139 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.941 -8.363 -4.409 1.00 15.27 H new ATOM 256 N GLU A 16 5.345 -8.444 -5.020 1.00 11.04 N ATOM 257 CA GLU A 16 6.676 -8.436 -5.579 1.00 11.50 C ATOM 258 C GLU A 16 6.882 -7.086 -6.223 1.00 10.13 C ATOM 259 O GLU A 16 6.262 -6.746 -7.231 1.00 9.83 O ATOM 260 CB GLU A 16 6.959 -9.600 -6.624 1.00 17.22 C ATOM 261 CG GLU A 16 8.272 -9.389 -7.344 1.00 23.33 C ATOM 262 CD GLU A 16 9.516 -9.435 -6.418 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.551 -10.318 -5.565 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.442 -8.578 -6.625 1.00 28.90 O ATOM 0 H GLU A 16 4.623 -8.546 -5.733 1.00 11.04 H new ATOM 0 HA GLU A 16 7.382 -8.618 -4.769 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.976 -10.559 -6.106 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.147 -9.644 -7.350 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.378 -10.152 -8.115 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.245 -8.425 -7.851 1.00 23.33 H new ATOM 271 N VAL A 17 7.667 -6.186 -5.521 1.00 8.99 N ATOM 272 CA VAL A 17 7.686 -4.788 -5.868 1.00 8.85 C ATOM 273 C VAL A 17 9.154 -4.327 -5.781 1.00 8.04 C ATOM 274 O VAL A 17 10.016 -4.929 -5.167 1.00 8.99 O ATOM 275 CB VAL A 17 6.934 -3.853 -4.906 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.460 -4.237 -4.896 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.526 -3.809 -3.444 1.00 10.54 C ATOM 0 H VAL A 17 8.267 -6.438 -4.736 1.00 8.99 H new ATOM 0 HA VAL A 17 7.209 -4.721 -6.846 1.00 8.85 H new ATOM 0 HB VAL A 17 7.060 -2.837 -5.281 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.917 -3.580 -4.217 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.051 -4.137 -5.901 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.355 -5.270 -4.563 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.936 -3.126 -2.833 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.492 -4.807 -3.008 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.559 -3.463 -3.480 1.00 10.54 H new ATOM 287 N GLU A 18 9.500 -3.132 -6.334 1.00 7.29 N ATOM 288 CA GLU A 18 10.849 -2.577 -6.130 1.00 7.08 C ATOM 289 C GLU A 18 10.690 -1.434 -5.133 1.00 6.45 C ATOM 290 O GLU A 18 9.623 -0.796 -5.090 1.00 5.28 O ATOM 291 CB GLU A 18 11.460 -2.110 -7.467 1.00 10.28 C ATOM 292 CG GLU A 18 11.579 -3.212 -8.470 1.00 12.65 C ATOM 293 CD GLU A 18 12.668 -4.238 -8.209 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.839 -4.010 -8.539 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.284 -5.358 -7.739 1.00 14.33 O ATOM 0 H GLU A 18 8.880 -2.558 -6.905 1.00 7.29 H new ATOM 0 HA GLU A 18 11.540 -3.325 -5.741 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.844 -1.312 -7.883 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.447 -1.687 -7.281 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.623 -3.733 -8.523 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.754 -2.767 -9.449 1.00 12.65 H new ATOM 302 N PRO A 19 11.685 -1.061 -4.256 1.00 7.24 N ATOM 303 CA PRO A 19 11.574 0.108 -3.340 1.00 7.07 C ATOM 304 C PRO A 19 11.306 1.454 -4.014 1.00 6.65 C ATOM 305 O PRO A 19 10.825 2.373 -3.348 1.00 6.37 O ATOM 306 CB PRO A 19 12.873 0.129 -2.571 1.00 7.61 C ATOM 307 CG PRO A 19 13.886 -0.671 -3.343 1.00 8.16 C ATOM 308 CD PRO A 19 13.057 -1.652 -4.177 1.00 7.49 C ATOM 0 HA PRO A 19 10.695 -0.018 -2.708 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.219 1.154 -2.437 1.00 7.61 H new ATOM 0 HB3 PRO A 19 12.733 -0.293 -1.576 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.496 -0.029 -3.978 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.567 -1.198 -2.674 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.486 -1.780 -5.171 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.032 -2.637 -3.712 1.00 7.49 H new ATOM 316 N SER A 20 11.697 1.526 -5.265 1.00 6.80 N ATOM 317 CA SER A 20 11.555 2.614 -6.182 1.00 6.28 C ATOM 318 C SER A 20 10.218 2.513 -6.962 1.00 8.45 C ATOM 319 O SER A 20 9.973 3.388 -7.788 1.00 7.26 O ATOM 320 CB SER A 20 12.712 2.468 -7.222 1.00 8.57 C ATOM 321 OG SER A 20 12.808 1.121 -7.775 1.00 11.13 O ATOM 0 H SER A 20 12.171 0.736 -5.703 1.00 6.80 H new ATOM 0 HA SER A 20 11.578 3.559 -5.640 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.557 3.179 -8.034 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.657 2.729 -6.746 1.00 8.57 H new ATOM 0 HG SER A 20 13.545 1.084 -8.420 1.00 11.13 H new ATOM 327 N ASP A 21 9.253 1.569 -6.605 1.00 7.50 N ATOM 328 CA ASP A 21 7.906 1.596 -7.035 1.00 7.70 C ATOM 329 C ASP A 21 7.103 2.620 -6.291 1.00 7.08 C ATOM 330 O ASP A 21 7.274 2.711 -5.080 1.00 8.11 O ATOM 331 CB ASP A 21 7.224 0.193 -7.045 1.00 11.00 C ATOM 332 CG ASP A 21 7.729 -0.655 -8.136 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.342 -0.103 -9.111 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.669 -1.929 -8.087 1.00 18.03 O ATOM 0 H ASP A 21 9.461 0.778 -5.995 1.00 7.50 H new ATOM 0 HA ASP A 21 7.933 1.906 -8.080 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.399 -0.302 -6.090 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.146 0.314 -7.149 1.00 11.00 H new ATOM 339 N THR A 22 6.219 3.402 -6.997 1.00 5.37 N ATOM 340 CA THR A 22 5.271 4.364 -6.311 1.00 6.01 C ATOM 341 C THR A 22 4.141 3.734 -5.541 1.00 8.01 C ATOM 342 O THR A 22 3.915 2.542 -5.834 1.00 8.11 O ATOM 343 CB THR A 22 4.609 5.412 -7.173 1.00 8.92 C ATOM 344 OG1 THR A 22 3.870 4.820 -8.190 1.00 10.22 O ATOM 345 CG2 THR A 22 5.720 6.231 -7.862 1.00 9.65 C ATOM 0 H THR A 22 6.140 3.391 -8.014 1.00 5.37 H new ATOM 0 HA THR A 22 6.000 4.829 -5.648 1.00 6.01 H new ATOM 0 HB THR A 22 3.960 6.022 -6.544 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.448 5.516 -8.736 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.269 6.997 -8.493 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.345 6.705 -7.105 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.332 5.570 -8.476 1.00 9.65 H new ATOM 353 N ILE A 23 3.474 4.346 -4.560 1.00 8.32 N ATOM 354 CA ILE A 23 2.427 3.719 -3.861 1.00 9.92 C ATOM 355 C ILE A 23 1.247 3.591 -4.806 1.00 10.01 C ATOM 356 O ILE A 23 0.487 2.599 -4.759 1.00 8.71 O ATOM 357 CB ILE A 23 1.955 4.376 -2.543 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.217 4.755 -1.745 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.985 3.488 -1.735 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.247 3.648 -1.403 1.00 12.30 C ATOM 0 H ILE A 23 3.671 5.298 -4.250 1.00 8.32 H new ATOM 0 HA ILE A 23 2.838 2.763 -3.536 1.00 9.92 H new ATOM 0 HB ILE A 23 1.369 5.267 -2.767 1.00 10.78 H new ATOM 0 HG12 ILE A 23 3.740 5.531 -2.304 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.891 5.204 -0.806 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.692 4.007 -0.822 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.099 3.278 -2.334 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.479 2.551 -1.477 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.074 4.081 -0.840 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.765 2.875 -0.804 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.627 3.208 -2.325 1.00 12.30 H new ATOM 372 N GLU A 24 1.149 4.482 -5.851 1.00 9.54 N ATOM 373 CA GLU A 24 0.111 4.401 -6.893 1.00 11.81 C ATOM 374 C GLU A 24 0.283 3.022 -7.636 1.00 11.14 C ATOM 375 O GLU A 24 -0.697 2.298 -7.892 1.00 10.62 O ATOM 376 CB GLU A 24 0.109 5.594 -7.809 1.00 19.24 C ATOM 377 CG GLU A 24 -0.649 5.538 -9.104 1.00 27.76 C ATOM 378 CD GLU A 24 -0.841 6.913 -9.706 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.170 7.470 -10.050 1.00 34.80 O ATOM 380 OE2 GLU A 24 -1.991 7.447 -9.845 1.00 36.51 O ATOM 0 H GLU A 24 1.792 5.264 -5.976 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.879 4.434 -6.438 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.279 6.440 -7.241 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.148 5.821 -8.049 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.114 4.904 -9.811 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.622 5.077 -8.935 1.00 27.76 H new ATOM 387 N ASN A 25 1.559 2.608 -7.939 1.00 9.43 N ATOM 388 CA ASN A 25 1.808 1.329 -8.530 1.00 10.96 C ATOM 389 C ASN A 25 1.460 0.216 -7.561 1.00 9.68 C ATOM 390 O ASN A 25 0.882 -0.777 -8.038 1.00 9.33 O ATOM 391 CB ASN A 25 3.309 1.293 -8.996 1.00 16.78 C ATOM 392 CG ASN A 25 3.701 -0.016 -9.772 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.366 -0.964 -9.348 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.316 -0.024 -11.099 1.00 24.70 N ATOM 0 H ASN A 25 2.396 3.166 -7.770 1.00 9.43 H new ATOM 0 HA ASN A 25 1.172 1.171 -9.401 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.502 2.155 -9.635 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.953 1.393 -8.123 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.582 -0.802 -11.703 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.765 0.748 -11.475 1.00 24.70 H new ATOM 401 N VAL A 26 1.655 0.302 -6.252 1.00 6.52 N ATOM 402 CA VAL A 26 1.415 -0.767 -5.319 1.00 5.53 C ATOM 403 C VAL A 26 -0.048 -1.033 -5.224 1.00 4.42 C ATOM 404 O VAL A 26 -0.541 -2.193 -5.231 1.00 3.40 O ATOM 405 CB VAL A 26 2.157 -0.523 -4.020 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.952 -1.620 -2.952 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.616 -0.425 -4.357 1.00 8.12 C ATOM 0 H VAL A 26 1.997 1.152 -5.805 1.00 6.52 H new ATOM 0 HA VAL A 26 1.837 -1.708 -5.672 1.00 5.53 H new ATOM 0 HB VAL A 26 1.760 0.391 -3.578 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.518 -1.366 -2.056 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.893 -1.693 -2.704 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.300 -2.577 -3.342 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.189 -0.249 -3.446 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.946 -1.355 -4.819 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.775 0.401 -5.051 1.00 8.12 H new ATOM 417 N LYS A 27 -0.831 0.072 -5.208 1.00 2.64 N ATOM 418 CA LYS A 27 -2.278 0.111 -5.271 1.00 4.14 C ATOM 419 C LYS A 27 -2.884 -0.606 -6.475 1.00 5.58 C ATOM 420 O LYS A 27 -4.004 -1.197 -6.344 1.00 4.11 O ATOM 421 CB LYS A 27 -2.850 1.511 -5.116 1.00 3.97 C ATOM 422 CG LYS A 27 -2.689 2.186 -3.776 1.00 7.45 C ATOM 423 CD LYS A 27 -3.214 3.633 -3.699 1.00 9.02 C ATOM 424 CE LYS A 27 -2.752 4.427 -2.467 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.363 5.743 -2.349 1.00 15.47 N ATOM 0 H LYS A 27 -0.427 1.007 -5.147 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.584 -0.465 -4.398 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.389 2.148 -5.871 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.915 1.466 -5.344 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.204 1.590 -3.023 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.631 2.186 -3.513 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.898 4.166 -4.596 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.304 3.609 -3.710 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.978 3.851 -1.570 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.669 4.543 -2.507 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.792 6.335 -1.712 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.410 6.189 -3.287 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.324 5.646 -1.964 1.00 15.47 H new ATOM 439 N ALA A 28 -2.257 -0.545 -7.627 1.00 6.61 N ATOM 440 CA ALA A 28 -2.739 -1.167 -8.852 1.00 7.74 C ATOM 441 C ALA A 28 -2.769 -2.699 -8.647 1.00 9.17 C ATOM 442 O ALA A 28 -3.749 -3.408 -9.016 1.00 11.45 O ATOM 443 CB ALA A 28 -1.871 -0.788 -10.070 1.00 7.68 C ATOM 0 H ALA A 28 -1.374 -0.050 -7.748 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.744 -0.801 -9.064 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.265 -1.273 -10.963 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.888 0.293 -10.207 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.845 -1.116 -9.902 1.00 7.68 H new ATOM 449 N LYS A 29 -1.638 -3.193 -8.114 1.00 8.96 N ATOM 450 CA LYS A 29 -1.580 -4.613 -7.749 1.00 7.90 C ATOM 451 C LYS A 29 -2.502 -4.938 -6.549 1.00 6.92 C ATOM 452 O LYS A 29 -2.995 -6.017 -6.469 1.00 6.87 O ATOM 453 CB LYS A 29 -0.135 -5.044 -7.403 1.00 10.28 C ATOM 454 CG LYS A 29 0.918 -4.737 -8.442 1.00 14.94 C ATOM 455 CD LYS A 29 2.385 -5.080 -8.003 1.00 19.69 C ATOM 456 CE LYS A 29 3.346 -4.998 -9.237 1.00 22.63 C ATOM 457 NZ LYS A 29 4.745 -5.227 -8.835 1.00 24.98 N ATOM 0 H LYS A 29 -0.789 -2.657 -7.934 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.927 -5.169 -8.620 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.153 -4.560 -6.470 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -0.132 -6.118 -7.219 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.685 -5.291 -9.351 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.865 -3.677 -8.692 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.713 -4.386 -7.229 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.420 -6.080 -7.570 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.052 -5.739 -9.981 1.00 22.63 H new ATOM 0 HE3 LYS A 29 3.255 -4.019 -9.708 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 5.301 -5.519 -9.664 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 5.142 -4.349 -8.444 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.781 -5.975 -8.113 1.00 24.98 H new ATOM 471 N ILE A 30 -2.785 -3.984 -5.627 1.00 4.57 N ATOM 472 CA ILE A 30 -3.757 -4.214 -4.570 1.00 5.58 C ATOM 473 C ILE A 30 -5.196 -4.371 -5.127 1.00 7.26 C ATOM 474 O ILE A 30 -5.956 -5.150 -4.610 1.00 9.46 O ATOM 475 CB ILE A 30 -3.641 -3.261 -3.456 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.272 -3.401 -2.762 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.773 -3.469 -2.454 1.00 2.78 C ATOM 478 CD1 ILE A 30 -1.828 -2.236 -1.861 1.00 2.00 C ATOM 0 H ILE A 30 -2.350 -3.062 -5.608 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.511 -5.176 -4.122 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.719 -2.251 -3.859 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.288 -4.309 -2.159 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.514 -3.543 -3.532 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.671 -2.755 -1.637 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.731 -3.317 -2.951 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.726 -4.483 -2.058 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -0.850 -2.459 -1.434 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -1.766 -1.322 -2.452 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.552 -2.101 -1.058 1.00 2.00 H new ATOM 490 N GLN A 31 -5.570 -3.790 -6.253 1.00 7.06 N ATOM 491 CA GLN A 31 -6.871 -3.947 -6.932 1.00 8.67 C ATOM 492 C GLN A 31 -6.931 -5.341 -7.498 1.00 10.90 C ATOM 493 O GLN A 31 -7.935 -6.001 -7.578 1.00 9.63 O ATOM 494 CB GLN A 31 -6.992 -2.864 -8.001 1.00 9.12 C ATOM 495 CG GLN A 31 -8.389 -2.710 -8.656 1.00 10.76 C ATOM 496 CD GLN A 31 -8.387 -1.615 -9.710 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.385 -1.093 -10.157 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.583 -1.178 -10.076 1.00 14.76 N ATOM 0 H GLN A 31 -4.948 -3.158 -6.757 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.713 -3.825 -6.251 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.714 -1.909 -7.556 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.265 -3.073 -8.786 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.686 -3.655 -9.111 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.129 -2.479 -7.890 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.423 -1.617 -9.700 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.663 -0.403 -10.734 1.00 14.76 H new ATOM 507 N ASP A 32 -5.787 -5.795 -8.055 1.00 10.93 N ATOM 508 CA ASP A 32 -5.675 -7.152 -8.597 1.00 14.01 C ATOM 509 C ASP A 32 -5.857 -8.230 -7.574 1.00 14.04 C ATOM 510 O ASP A 32 -6.641 -9.151 -7.882 1.00 13.39 O ATOM 511 CB ASP A 32 -4.338 -7.311 -9.371 1.00 18.01 C ATOM 512 CG ASP A 32 -4.259 -8.543 -10.201 1.00 24.33 C ATOM 513 OD1 ASP A 32 -5.318 -8.897 -10.820 1.00 25.17 O ATOM 514 OD2 ASP A 32 -3.196 -9.195 -10.277 1.00 26.29 O ATOM 0 H ASP A 32 -4.936 -5.239 -8.137 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.505 -7.282 -9.292 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -4.198 -6.443 -10.015 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.515 -7.314 -8.656 1.00 18.01 H new ATOM 519 N LYS A 33 -5.187 -8.115 -6.416 1.00 14.22 N ATOM 520 CA LYS A 33 -5.524 -9.007 -5.313 1.00 14.00 C ATOM 521 C LYS A 33 -6.896 -8.812 -4.737 1.00 12.37 C ATOM 522 O LYS A 33 -7.609 -9.795 -4.655 1.00 12.17 O ATOM 523 CB LYS A 33 -4.572 -8.686 -4.118 1.00 18.62 C ATOM 524 CG LYS A 33 -3.029 -8.984 -4.393 1.00 24.00 C ATOM 525 CD LYS A 33 -2.711 -10.513 -4.663 1.00 27.61 C ATOM 526 CE LYS A 33 -1.199 -10.837 -4.626 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.011 -12.218 -5.037 1.00 30.06 N ATOM 0 H LYS A 33 -4.443 -7.443 -6.229 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.446 -10.011 -5.729 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.683 -7.634 -3.856 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.891 -9.266 -3.252 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.703 -8.398 -5.252 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.445 -8.647 -3.537 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -3.225 -11.121 -3.918 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.113 -10.795 -5.636 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.652 -10.167 -5.289 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.804 -10.684 -3.622 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.002 -12.451 -5.017 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.524 -12.847 -4.386 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.377 -12.346 -6.002 1.00 30.06 H new ATOM 541 N GLU A 34 -7.280 -7.592 -4.286 1.00 10.11 N ATOM 542 CA GLU A 34 -8.422 -7.415 -3.434 1.00 10.07 C ATOM 543 C GLU A 34 -9.542 -6.605 -4.015 1.00 9.32 C ATOM 544 O GLU A 34 -10.478 -6.177 -3.391 1.00 11.61 O ATOM 545 CB GLU A 34 -7.986 -6.787 -2.086 1.00 14.77 C ATOM 546 CG GLU A 34 -7.119 -7.673 -1.163 1.00 18.75 C ATOM 547 CD GLU A 34 -7.844 -8.889 -0.618 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.869 -8.792 0.130 1.00 25.19 O ATOM 549 OE2 GLU A 34 -7.408 -10.016 -0.973 1.00 21.95 O ATOM 0 H GLU A 34 -6.793 -6.726 -4.516 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.825 -8.419 -3.298 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.433 -5.872 -2.298 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.883 -6.498 -1.538 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.240 -8.004 -1.715 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.763 -7.070 -0.328 1.00 18.75 H new ATOM 556 N GLY A 35 -9.545 -6.376 -5.320 1.00 7.22 N ATOM 557 CA GLY A 35 -10.722 -5.726 -5.966 1.00 6.29 C ATOM 558 C GLY A 35 -10.915 -4.200 -5.822 1.00 6.93 C ATOM 559 O GLY A 35 -11.799 -3.570 -6.416 1.00 7.41 O ATOM 0 H GLY A 35 -8.781 -6.614 -5.953 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.677 -5.952 -7.031 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.618 -6.208 -5.575 1.00 6.29 H new ATOM 563 N ILE A 36 -10.025 -3.564 -4.994 1.00 5.86 N ATOM 564 CA ILE A 36 -10.289 -2.238 -4.304 1.00 6.07 C ATOM 565 C ILE A 36 -9.870 -1.188 -5.271 1.00 6.36 C ATOM 566 O ILE A 36 -8.742 -1.202 -5.696 1.00 6.18 O ATOM 567 CB ILE A 36 -9.588 -2.020 -2.954 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.658 -3.226 -1.992 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.222 -0.832 -2.159 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.578 -3.246 -0.931 1.00 9.49 C ATOM 0 H ILE A 36 -9.104 -3.948 -4.781 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.347 -2.208 -4.042 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.553 -1.834 -3.242 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.631 -3.228 -1.502 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.594 -4.144 -2.576 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.700 -0.709 -1.210 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.135 0.084 -2.743 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.275 -1.042 -1.969 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.703 -4.126 -0.301 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.599 -3.279 -1.409 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.653 -2.348 -0.318 1.00 9.49 H new ATOM 582 N PRO A 37 -10.677 -0.281 -5.742 1.00 8.65 N ATOM 583 CA PRO A 37 -10.256 0.731 -6.664 1.00 9.18 C ATOM 584 C PRO A 37 -9.182 1.675 -6.090 1.00 9.85 C ATOM 585 O PRO A 37 -9.413 2.084 -4.958 1.00 8.51 O ATOM 586 CB PRO A 37 -11.531 1.478 -7.113 1.00 11.42 C ATOM 587 CG PRO A 37 -12.515 1.155 -5.952 1.00 9.27 C ATOM 588 CD PRO A 37 -12.102 -0.219 -5.467 1.00 8.33 C ATOM 0 HA PRO A 37 -9.759 0.272 -7.518 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.361 2.549 -7.219 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.899 1.117 -8.073 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -12.442 1.894 -5.155 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.549 1.159 -6.297 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.308 -0.345 -4.404 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.643 -1.006 -5.992 1.00 8.33 H new ATOM 596 N PRO A 38 -8.005 1.967 -6.716 1.00 8.71 N ATOM 597 CA PRO A 38 -6.873 2.723 -6.107 1.00 9.08 C ATOM 598 C PRO A 38 -7.221 4.047 -5.506 1.00 9.28 C ATOM 599 O PRO A 38 -6.456 4.543 -4.652 1.00 6.50 O ATOM 600 CB PRO A 38 -5.864 2.691 -7.229 1.00 10.31 C ATOM 601 CG PRO A 38 -6.051 1.352 -7.876 1.00 10.81 C ATOM 602 CD PRO A 38 -7.578 1.199 -7.838 1.00 12.00 C ATOM 0 HA PRO A 38 -6.478 2.286 -5.190 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.036 3.500 -7.939 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.849 2.809 -6.851 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.663 1.332 -8.894 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.546 0.558 -7.326 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.033 1.563 -8.759 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.866 0.153 -7.731 1.00 12.00 H new ATOM 610 N ASP A 39 -8.360 4.686 -5.823 1.00 11.20 N ATOM 611 CA ASP A 39 -8.929 5.728 -4.900 1.00 14.96 C ATOM 612 C ASP A 39 -9.534 5.437 -3.518 1.00 13.99 C ATOM 613 O ASP A 39 -9.735 6.357 -2.723 1.00 13.75 O ATOM 614 CB ASP A 39 -10.006 6.411 -5.844 1.00 24.16 C ATOM 615 CG ASP A 39 -10.102 7.895 -5.550 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.095 8.600 -5.873 1.00 34.22 O ATOM 617 OD2 ASP A 39 -11.113 8.418 -4.998 1.00 35.55 O ATOM 0 H ASP A 39 -8.900 4.521 -6.673 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.073 6.285 -4.519 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -9.733 6.258 -6.888 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.978 5.941 -5.696 1.00 24.16 H new ATOM 622 N GLN A 40 -9.801 4.168 -3.194 1.00 11.60 N ATOM 623 CA GLN A 40 -10.443 3.774 -1.935 1.00 10.76 C ATOM 624 C GLN A 40 -9.481 3.097 -1.002 1.00 8.01 C ATOM 625 O GLN A 40 -9.920 2.537 -0.010 1.00 8.96 O ATOM 626 CB GLN A 40 -11.666 2.893 -2.186 1.00 11.14 C ATOM 627 CG GLN A 40 -12.865 3.666 -2.841 1.00 14.85 C ATOM 628 CD GLN A 40 -14.156 2.822 -2.741 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.696 2.310 -3.732 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.510 2.431 -1.487 1.00 18.16 N ATOM 0 H GLN A 40 -9.577 3.380 -3.801 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.779 4.691 -1.451 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.381 2.064 -2.833 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.994 2.461 -1.240 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.007 4.624 -2.341 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.642 3.882 -3.886 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.062 2.856 -0.675 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.223 1.713 -1.359 1.00 18.16 H new ATOM 639 N GLN A 41 -8.143 3.126 -1.345 1.00 6.52 N ATOM 640 CA GLN A 41 -7.064 2.482 -0.693 1.00 3.87 C ATOM 641 C GLN A 41 -6.153 3.506 0.029 1.00 4.79 C ATOM 642 O GLN A 41 -5.357 4.230 -0.535 1.00 6.34 O ATOM 643 CB GLN A 41 -6.155 1.699 -1.669 1.00 4.20 C ATOM 644 CG GLN A 41 -6.804 0.530 -2.404 1.00 3.20 C ATOM 645 CD GLN A 41 -5.875 -0.108 -3.311 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.754 -0.377 -2.845 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.150 -0.423 -4.603 1.00 7.13 N ATOM 0 H GLN A 41 -7.825 3.657 -2.156 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.530 1.794 0.013 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.767 2.397 -2.411 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.299 1.320 -1.110 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.167 -0.200 -1.680 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.671 0.885 -2.960 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.066 -0.207 -4.997 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.441 -0.875 -5.180 1.00 7.13 H new ATOM 656 N ARG A 42 -6.241 3.457 1.325 1.00 5.73 N ATOM 657 CA ARG A 42 -5.344 4.137 2.216 1.00 6.97 C ATOM 658 C ARG A 42 -4.290 3.233 2.841 1.00 7.15 C ATOM 659 O ARG A 42 -4.626 2.286 3.556 1.00 7.33 O ATOM 660 CB ARG A 42 -6.143 4.928 3.338 1.00 13.23 C ATOM 661 CG ARG A 42 -5.237 6.009 4.018 1.00 21.27 C ATOM 662 CD ARG A 42 -5.972 6.908 5.016 1.00 26.14 C ATOM 663 NE ARG A 42 -7.020 7.651 4.288 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.073 8.232 4.849 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.477 7.898 6.061 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.787 9.150 4.186 1.00 36.39 N ATOM 0 H ARG A 42 -6.964 2.924 1.809 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.799 4.849 1.596 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -7.017 5.407 2.897 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.508 4.229 4.091 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.417 5.508 4.533 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -4.792 6.633 3.243 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.415 6.309 5.812 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.275 7.600 5.488 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.927 7.723 3.275 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.977 7.180 6.586 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.289 8.358 6.473 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.524 9.412 3.236 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.594 9.588 4.631 1.00 36.39 H new ATOM 680 N LEU A 43 -2.978 3.481 2.665 1.00 4.65 N ATOM 681 CA LEU A 43 -2.029 2.584 3.310 1.00 3.51 C ATOM 682 C LEU A 43 -1.251 3.285 4.412 1.00 5.56 C ATOM 683 O LEU A 43 -1.002 4.482 4.327 1.00 4.19 O ATOM 684 CB LEU A 43 -0.964 1.994 2.249 1.00 3.74 C ATOM 685 CG LEU A 43 -1.523 0.735 1.547 1.00 6.32 C ATOM 686 CD1 LEU A 43 -2.353 1.177 0.289 1.00 9.55 C ATOM 687 CD2 LEU A 43 -0.320 -0.107 1.138 1.00 6.41 C ATOM 0 H LEU A 43 -2.580 4.244 2.118 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.620 1.774 3.737 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.726 2.755 1.505 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.034 1.747 2.761 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.182 0.160 2.198 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -2.751 0.295 -0.212 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -3.176 1.818 0.603 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -1.708 1.725 -0.398 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -0.663 -1.012 0.636 1.00 6.41 H new ATOM 0 HD22 LEU A 43 0.312 0.467 0.460 1.00 6.41 H new ATOM 0 HD23 LEU A 43 0.252 -0.379 2.025 1.00 6.41 H new ATOM 699 N ILE A 44 -0.978 2.588 5.485 1.00 4.58 N ATOM 700 CA ILE A 44 -0.329 3.158 6.646 1.00 5.55 C ATOM 701 C ILE A 44 1.035 2.464 6.935 1.00 5.46 C ATOM 702 O ILE A 44 1.174 1.246 6.801 1.00 6.04 O ATOM 703 CB ILE A 44 -1.227 2.926 7.864 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.647 3.517 7.792 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.591 3.603 9.113 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.771 4.956 7.398 1.00 13.90 C ATOM 0 H ILE A 44 -1.201 1.597 5.582 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.159 4.218 6.455 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.309 1.840 7.909 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.225 2.922 7.084 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.114 3.393 8.769 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.230 3.438 9.981 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.393 3.172 9.299 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.490 4.674 8.935 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.823 5.241 7.387 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.234 5.577 8.115 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.346 5.099 6.404 1.00 13.90 H new ATOM 718 N PHE A 45 2.068 3.248 7.271 1.00 6.75 N ATOM 719 CA PHE A 45 3.261 2.667 7.701 1.00 4.70 C ATOM 720 C PHE A 45 3.962 3.615 8.650 1.00 6.34 C ATOM 721 O PHE A 45 4.109 4.755 8.238 1.00 5.45 O ATOM 722 CB PHE A 45 4.129 2.262 6.492 1.00 5.51 C ATOM 723 CG PHE A 45 5.342 1.456 6.990 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.145 0.239 7.642 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.690 1.925 6.914 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.172 -0.477 8.190 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.772 1.226 7.417 1.00 6.64 C ATOM 728 CZ PHE A 45 7.504 0.011 8.072 1.00 6.84 C ATOM 0 H PHE A 45 2.064 4.268 7.241 1.00 6.75 H new ATOM 0 HA PHE A 45 3.060 1.747 8.249 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.544 1.666 5.792 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.462 3.150 5.954 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.141 -0.153 7.717 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.874 2.877 6.438 1.00 5.87 H new ATOM 0 HE1 PHE A 45 5.975 -1.404 8.708 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.780 1.598 7.311 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.320 -0.560 8.491 1.00 6.84 H new ATOM 738 N ALA A 46 4.311 3.210 9.872 1.00 6.53 N ATOM 739 CA ALA A 46 5.087 3.872 10.857 1.00 7.15 C ATOM 740 C ALA A 46 4.603 5.311 11.311 1.00 9.00 C ATOM 741 O ALA A 46 5.347 6.278 11.104 1.00 11.15 O ATOM 742 CB ALA A 46 6.557 3.809 10.465 1.00 8.99 C ATOM 0 H ALA A 46 4.006 2.297 10.210 1.00 6.53 H new ATOM 0 HA ALA A 46 4.930 3.317 11.782 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.157 4.317 11.220 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.870 2.767 10.393 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.698 4.297 9.501 1.00 8.99 H new ATOM 748 N GLY A 47 3.387 5.375 11.867 1.00 9.35 N ATOM 749 CA GLY A 47 2.800 6.616 12.336 1.00 11.68 C ATOM 750 C GLY A 47 2.141 7.438 11.237 1.00 11.14 C ATOM 751 O GLY A 47 1.540 8.492 11.499 1.00 13.93 O ATOM 0 H GLY A 47 2.788 4.560 12.000 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.058 6.390 13.102 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.575 7.217 12.811 1.00 11.68 H new ATOM 755 N LYS A 48 2.191 6.946 10.032 1.00 10.47 N ATOM 756 CA LYS A 48 1.914 7.766 8.873 1.00 8.82 C ATOM 757 C LYS A 48 1.012 7.081 7.878 1.00 7.68 C ATOM 758 O LYS A 48 1.139 5.905 7.595 1.00 6.47 O ATOM 759 CB LYS A 48 3.226 8.176 8.186 1.00 9.74 C ATOM 760 CG LYS A 48 3.973 9.097 9.098 1.00 14.14 C ATOM 761 CD LYS A 48 5.064 9.965 8.380 1.00 16.32 C ATOM 762 CE LYS A 48 6.052 9.074 7.544 1.00 20.04 C ATOM 763 NZ LYS A 48 6.823 9.982 6.727 1.00 23.92 N ATOM 0 H LYS A 48 2.422 5.976 9.819 1.00 10.47 H new ATOM 0 HA LYS A 48 1.389 8.651 9.232 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.827 7.295 7.962 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.018 8.670 7.237 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.261 9.761 9.589 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.451 8.507 9.880 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.581 10.688 7.723 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.625 10.533 9.122 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.701 8.493 8.199 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.505 8.363 6.925 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.498 9.441 6.149 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.184 10.516 6.104 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.343 10.643 7.339 1.00 23.92 H new ATOM 777 N GLN A 49 0.213 7.852 7.100 1.00 8.89 N ATOM 778 CA GLN A 49 -0.428 7.437 5.858 1.00 7.18 C ATOM 779 C GLN A 49 0.419 7.730 4.680 1.00 8.23 C ATOM 780 O GLN A 49 1.245 8.643 4.752 1.00 9.70 O ATOM 781 CB GLN A 49 -1.835 7.928 5.744 1.00 11.67 C ATOM 782 CG GLN A 49 -2.151 9.449 5.351 1.00 15.82 C ATOM 783 CD GLN A 49 -3.519 9.558 4.663 1.00 20.21 C ATOM 784 OE1 GLN A 49 -3.672 9.141 3.509 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.528 10.187 5.297 1.00 20.67 N ATOM 0 H GLN A 49 -0.002 8.819 7.344 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.522 6.351 5.885 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.334 7.298 5.007 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -2.317 7.740 6.703 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.138 10.071 6.246 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.373 9.828 4.688 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -4.398 10.529 6.249 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.422 10.321 4.825 1.00 20.67 H new ATOM 794 N LEU A 50 0.282 6.886 3.608 1.00 6.51 N ATOM 795 CA LEU A 50 1.137 7.020 2.433 1.00 7.41 C ATOM 796 C LEU A 50 0.625 8.047 1.434 1.00 8.27 C ATOM 797 O LEU A 50 -0.426 8.648 1.550 1.00 8.34 O ATOM 798 CB LEU A 50 1.568 5.667 1.864 1.00 7.13 C ATOM 799 CG LEU A 50 2.101 4.503 2.730 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.808 3.387 1.974 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.118 4.993 3.818 1.00 9.11 C ATOM 0 H LEU A 50 -0.402 6.131 3.555 1.00 6.51 H new ATOM 0 HA LEU A 50 2.078 7.462 2.761 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.708 5.275 1.321 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.342 5.878 1.126 1.00 7.13 H new ATOM 0 HG LEU A 50 1.183 4.106 3.164 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.140 2.624 2.678 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.120 2.942 1.255 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.671 3.794 1.447 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.465 4.140 4.402 1.00 9.11 H new ATOM 0 HD22 LEU A 50 3.969 5.471 3.332 1.00 9.11 H new ATOM 0 HD23 LEU A 50 2.628 5.709 4.478 1.00 9.11 H new ATOM 813 N GLU A 51 1.416 8.237 0.320 1.00 9.43 N ATOM 814 CA GLU A 51 1.044 9.187 -0.677 1.00 11.90 C ATOM 815 C GLU A 51 1.291 8.616 -2.058 1.00 11.49 C ATOM 816 O GLU A 51 2.278 7.941 -2.234 1.00 9.88 O ATOM 817 CB GLU A 51 1.649 10.490 -0.454 1.00 16.56 C ATOM 818 CG GLU A 51 1.277 11.601 -1.441 1.00 26.06 C ATOM 819 CD GLU A 51 -0.229 11.739 -1.668 1.00 29.86 C ATOM 820 OE1 GLU A 51 -0.898 12.190 -0.665 1.00 33.44 O ATOM 821 OE2 GLU A 51 -0.747 11.371 -2.785 1.00 32.13 O ATOM 0 H GLU A 51 2.285 7.736 0.135 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.027 9.374 -0.601 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.381 10.822 0.549 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.732 10.369 -0.471 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.669 12.549 -1.073 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.764 11.405 -2.396 1.00 26.06 H new ATOM 828 N ASP A 52 0.413 8.800 -2.957 1.00 12.71 N ATOM 829 CA ASP A 52 0.299 8.094 -4.191 1.00 16.56 C ATOM 830 C ASP A 52 1.560 8.159 -5.074 1.00 15.83 C ATOM 831 O ASP A 52 2.085 7.093 -5.443 1.00 17.21 O ATOM 832 CB ASP A 52 -0.934 8.567 -4.995 1.00 21.05 C ATOM 833 CG ASP A 52 -2.227 8.332 -4.246 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.661 9.210 -3.437 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.929 7.335 -4.522 1.00 28.37 O ATOM 0 H ASP A 52 -0.314 9.507 -2.852 1.00 12.71 H new ATOM 0 HA ASP A 52 0.174 7.049 -3.908 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.834 9.629 -5.220 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.968 8.041 -5.949 1.00 21.05 H new ATOM 840 N GLY A 53 2.034 9.400 -5.270 1.00 15.00 N ATOM 841 CA GLY A 53 3.193 9.611 -6.147 1.00 11.77 C ATOM 842 C GLY A 53 4.478 9.288 -5.493 1.00 11.10 C ATOM 843 O GLY A 53 5.482 9.212 -6.198 1.00 11.25 O ATOM 0 H GLY A 53 1.648 10.245 -4.849 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.082 8.997 -7.041 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.209 10.651 -6.474 1.00 11.77 H new ATOM 847 N ARG A 54 4.536 9.143 -4.124 1.00 8.53 N ATOM 848 CA ARG A 54 5.747 8.857 -3.396 1.00 9.05 C ATOM 849 C ARG A 54 6.068 7.351 -3.468 1.00 8.96 C ATOM 850 O ARG A 54 5.305 6.591 -4.007 1.00 11.60 O ATOM 851 CB ARG A 54 5.798 9.378 -1.947 1.00 7.97 C ATOM 852 CG ARG A 54 5.362 10.825 -1.868 1.00 9.62 C ATOM 853 CD ARG A 54 5.482 11.457 -0.503 1.00 12.20 C ATOM 854 NE ARG A 54 4.897 12.832 -0.558 1.00 18.23 N ATOM 855 CZ ARG A 54 4.452 13.419 0.561 1.00 22.08 C ATOM 856 NH1 ARG A 54 4.762 12.970 1.777 1.00 25.50 N ATOM 857 NH2 ARG A 54 3.828 14.592 0.472 1.00 23.38 N ATOM 0 H ARG A 54 3.715 9.229 -3.524 1.00 8.53 H new ATOM 0 HA ARG A 54 6.525 9.429 -3.901 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.153 8.767 -1.315 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.812 9.279 -1.558 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.956 11.406 -2.574 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.324 10.894 -2.193 1.00 9.62 H new ATOM 0 HD2 ARG A 54 4.960 10.854 0.240 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.528 11.503 -0.199 1.00 12.20 H new ATOM 0 HE ARG A 54 4.837 13.324 -1.449 1.00 18.23 H new ATOM 0 HH11 ARG A 54 5.359 12.150 1.881 1.00 25.50 H new ATOM 0 HH12 ARG A 54 4.402 13.447 2.604 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.695 15.031 -0.439 1.00 23.38 H new ATOM 0 HH22 ARG A 54 3.483 15.052 1.315 1.00 23.38 H new ATOM 871 N THR A 55 7.303 6.993 -3.078 1.00 9.05 N ATOM 872 CA THR A 55 7.886 5.689 -3.320 1.00 9.03 C ATOM 873 C THR A 55 8.110 4.999 -2.073 1.00 8.15 C ATOM 874 O THR A 55 8.209 5.616 -0.996 1.00 5.91 O ATOM 875 CB THR A 55 9.137 5.788 -4.177 1.00 11.15 C ATOM 876 OG1 THR A 55 10.236 6.406 -3.359 1.00 11.95 O ATOM 877 CG2 THR A 55 8.983 6.548 -5.501 1.00 11.71 C ATOM 0 H THR A 55 7.926 7.625 -2.576 1.00 9.05 H new ATOM 0 HA THR A 55 7.178 5.091 -3.894 1.00 9.03 H new ATOM 0 HB THR A 55 9.371 4.766 -4.475 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.089 7.373 -3.291 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.937 6.556 -6.029 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.231 6.056 -6.118 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.672 7.573 -5.298 1.00 11.71 H new ATOM 885 N LEU A 56 8.303 3.615 -2.099 1.00 6.91 N ATOM 886 CA LEU A 56 8.404 2.830 -0.843 1.00 8.29 C ATOM 887 C LEU A 56 9.739 3.248 -0.086 1.00 8.05 C ATOM 888 O LEU A 56 9.860 3.321 1.123 1.00 10.17 O ATOM 889 CB LEU A 56 8.304 1.326 -1.237 1.00 6.60 C ATOM 890 CG LEU A 56 6.986 0.734 -1.807 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.191 -0.653 -2.381 1.00 9.85 C ATOM 892 CD2 LEU A 56 5.800 0.761 -0.807 1.00 8.64 C ATOM 0 H LEU A 56 8.386 3.064 -2.953 1.00 6.91 H new ATOM 0 HA LEU A 56 7.600 3.028 -0.134 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.084 1.137 -1.974 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.557 0.746 -0.349 1.00 6.60 H new ATOM 0 HG LEU A 56 6.703 1.400 -2.622 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.245 -1.030 -2.769 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.922 -0.608 -3.188 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.554 -1.320 -1.599 1.00 9.85 H new ATOM 0 HD21 LEU A 56 4.916 0.331 -1.279 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.058 0.180 0.079 1.00 8.64 H new ATOM 0 HD23 LEU A 56 5.592 1.791 -0.517 1.00 8.64 H new ATOM 904 N SER A 57 10.808 3.465 -0.891 1.00 8.92 N ATOM 905 CA SER A 57 12.070 4.090 -0.372 1.00 9.00 C ATOM 906 C SER A 57 11.980 5.481 0.276 1.00 9.44 C ATOM 907 O SER A 57 12.751 5.792 1.145 1.00 10.91 O ATOM 908 CB SER A 57 13.214 4.250 -1.405 1.00 10.32 C ATOM 909 OG SER A 57 14.498 4.519 -0.776 1.00 13.59 O ATOM 0 H SER A 57 10.833 3.226 -1.882 1.00 8.92 H new ATOM 0 HA SER A 57 12.276 3.333 0.384 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.289 3.342 -2.003 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.971 5.063 -2.089 1.00 10.32 H new ATOM 0 HG SER A 57 15.188 4.610 -1.466 1.00 13.59 H new ATOM 915 N ASP A 58 11.052 6.370 -0.145 1.00 9.11 N ATOM 916 CA ASP A 58 10.751 7.555 0.632 1.00 7.91 C ATOM 917 C ASP A 58 10.377 7.273 2.051 1.00 9.12 C ATOM 918 O ASP A 58 10.640 8.046 2.992 1.00 8.61 O ATOM 919 CB ASP A 58 9.717 8.486 -0.027 1.00 8.41 C ATOM 920 CG ASP A 58 10.273 8.869 -1.332 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.418 9.421 -1.340 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.576 8.658 -2.392 1.00 11.70 O ATOM 0 H ASP A 58 10.515 6.277 -1.007 1.00 9.11 H new ATOM 0 HA ASP A 58 11.701 8.090 0.652 1.00 7.91 H new ATOM 0 HB2 ASP A 58 8.759 7.979 -0.147 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.537 9.365 0.591 1.00 8.41 H new ATOM 927 N TYR A 59 9.731 6.150 2.287 1.00 7.97 N ATOM 928 CA TYR A 59 9.081 5.731 3.538 1.00 8.45 C ATOM 929 C TYR A 59 9.886 4.662 4.397 1.00 10.98 C ATOM 930 O TYR A 59 9.368 4.112 5.365 1.00 12.95 O ATOM 931 CB TYR A 59 7.706 5.067 3.326 1.00 7.94 C ATOM 932 CG TYR A 59 6.770 6.143 2.805 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.446 7.245 3.580 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.301 6.045 1.497 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.468 8.159 3.089 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.414 7.012 0.996 1.00 6.52 C ATOM 937 CZ TYR A 59 5.027 8.081 1.788 1.00 6.76 C ATOM 938 OH TYR A 59 4.061 9.021 1.389 1.00 7.63 O ATOM 0 H TYR A 59 9.632 5.442 1.559 1.00 7.97 H new ATOM 0 HA TYR A 59 9.015 6.685 4.061 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.781 4.244 2.616 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.331 4.649 4.260 1.00 7.94 H new ATOM 0 HD1 TYR A 59 6.924 7.408 4.535 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.619 5.226 0.869 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.070 8.920 3.744 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.032 6.922 -0.010 1.00 6.52 H new ATOM 0 HH TYR A 59 4.020 9.747 2.046 1.00 7.63 H new ATOM 948 N ASN A 60 11.181 4.474 4.080 1.00 12.38 N ATOM 949 CA ASN A 60 12.115 3.472 4.710 1.00 13.94 C ATOM 950 C ASN A 60 11.498 2.044 4.801 1.00 14.16 C ATOM 951 O ASN A 60 11.453 1.361 5.808 1.00 14.26 O ATOM 952 CB ASN A 60 12.572 4.018 6.039 1.00 19.23 C ATOM 953 CG ASN A 60 13.298 5.352 5.946 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.775 5.871 4.882 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.403 6.068 7.073 1.00 24.09 N ATOM 0 H ASN A 60 11.639 5.026 3.355 1.00 12.38 H new ATOM 0 HA ASN A 60 12.987 3.337 4.071 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.705 4.133 6.690 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.231 3.290 6.512 1.00 19.23 H new ATOM 0 HD21 ASN A 60 13.849 6.985 7.055 1.00 24.09 H new ATOM 0 HD22 ASN A 60 13.037 5.696 7.949 1.00 24.09 H new ATOM 962 N ILE A 61 11.052 1.515 3.636 1.00 11.08 N ATOM 963 CA ILE A 61 10.454 0.281 3.475 1.00 11.78 C ATOM 964 C ILE A 61 11.570 -0.654 2.931 1.00 13.74 C ATOM 965 O ILE A 61 12.240 -0.365 1.944 1.00 14.60 O ATOM 966 CB ILE A 61 9.102 0.392 2.723 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.085 1.160 3.541 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.658 -0.999 2.392 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.848 1.636 2.720 1.00 11.42 C ATOM 0 H ILE A 61 11.133 2.021 2.754 1.00 11.08 H new ATOM 0 HA ILE A 61 10.097 -0.184 4.394 1.00 11.78 H new ATOM 0 HB ILE A 61 9.213 0.959 1.799 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.744 0.531 4.363 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.571 2.029 3.985 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.707 -0.961 1.861 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.406 -1.480 1.762 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.537 -1.571 3.312 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.164 2.178 3.373 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.177 2.292 1.914 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.337 0.771 2.298 1.00 11.42 H new ATOM 981 N GLN A 62 11.715 -1.821 3.575 1.00 13.97 N ATOM 982 CA GLN A 62 12.658 -2.848 3.290 1.00 15.52 C ATOM 983 C GLN A 62 11.922 -4.146 2.999 1.00 13.94 C ATOM 984 O GLN A 62 10.692 -4.193 2.861 1.00 12.15 O ATOM 985 CB GLN A 62 13.727 -2.957 4.440 1.00 19.53 C ATOM 986 CG GLN A 62 14.694 -1.730 4.581 1.00 26.38 C ATOM 987 CD GLN A 62 15.751 -2.050 5.650 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.344 -2.426 6.761 1.00 33.23 O ATOM 989 NE2 GLN A 62 17.040 -1.746 5.377 1.00 32.71 N ATOM 0 H GLN A 62 11.118 -2.064 4.365 1.00 13.97 H new ATOM 0 HA GLN A 62 13.226 -2.603 2.392 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.204 -3.096 5.386 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.326 -3.852 4.272 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.175 -1.518 3.626 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.133 -0.838 4.860 1.00 26.38 H new ATOM 0 HE21 GLN A 62 17.305 -1.443 4.440 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.747 -1.820 6.108 1.00 32.71 H new ATOM 998 N LYS A 63 12.701 -5.246 2.727 1.00 11.73 N ATOM 999 CA LYS A 63 12.231 -6.620 2.470 1.00 11.97 C ATOM 1000 C LYS A 63 11.443 -7.268 3.663 1.00 10.41 C ATOM 1001 O LYS A 63 11.788 -7.043 4.811 1.00 9.59 O ATOM 1002 CB LYS A 63 13.239 -7.646 1.861 1.00 13.73 C ATOM 1003 CG LYS A 63 14.484 -7.832 2.709 1.00 16.98 C ATOM 1004 CD LYS A 63 15.496 -8.882 2.095 1.00 20.19 C ATOM 1005 CE LYS A 63 16.878 -9.028 2.760 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.786 -9.548 4.141 1.00 25.97 N ATOM 0 H LYS A 63 13.718 -5.177 2.683 1.00 11.73 H new ATOM 0 HA LYS A 63 11.538 -6.413 1.654 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.741 -8.608 1.741 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.531 -7.312 0.865 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.988 -6.872 2.821 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.192 -8.157 3.708 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.013 -9.859 2.110 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.655 -8.621 1.049 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.497 -9.698 2.163 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.377 -8.059 2.772 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.741 -9.629 4.546 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.218 -8.897 4.720 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.334 -10.485 4.130 1.00 25.97 H new ATOM 1020 N GLU A 64 10.329 -7.974 3.388 1.00 10.04 N ATOM 1021 CA GLU A 64 9.461 -8.591 4.350 1.00 10.94 C ATOM 1022 C GLU A 64 8.877 -7.648 5.349 1.00 9.74 C ATOM 1023 O GLU A 64 8.411 -8.019 6.399 1.00 9.42 O ATOM 1024 CB GLU A 64 10.125 -9.851 5.004 1.00 18.31 C ATOM 1025 CG GLU A 64 10.391 -10.904 3.911 1.00 24.16 C ATOM 1026 CD GLU A 64 11.234 -12.063 4.449 1.00 29.00 C ATOM 1027 OE1 GLU A 64 10.800 -12.770 5.405 1.00 31.72 O ATOM 1028 OE2 GLU A 64 12.341 -12.283 3.884 1.00 32.61 O ATOM 0 H GLU A 64 10.013 -8.124 2.430 1.00 10.04 H new ATOM 0 HA GLU A 64 8.597 -8.941 3.785 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.058 -9.573 5.494 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.472 -10.264 5.773 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.443 -11.286 3.533 1.00 24.16 H new ATOM 0 HG3 GLU A 64 10.905 -10.437 3.071 1.00 24.16 H new ATOM 1035 N SER A 65 8.881 -6.335 5.048 1.00 6.85 N ATOM 1036 CA SER A 65 8.270 -5.270 5.898 1.00 6.90 C ATOM 1037 C SER A 65 6.744 -5.285 5.691 1.00 4.72 C ATOM 1038 O SER A 65 6.229 -5.819 4.706 1.00 3.91 O ATOM 1039 CB SER A 65 8.759 -3.821 5.610 1.00 7.28 C ATOM 1040 OG SER A 65 8.382 -2.899 6.585 1.00 10.56 O ATOM 0 H SER A 65 9.312 -5.970 4.199 1.00 6.85 H new ATOM 0 HA SER A 65 8.577 -5.509 6.916 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.846 -3.824 5.526 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.365 -3.499 4.646 1.00 7.28 H new ATOM 0 HG SER A 65 8.721 -2.012 6.345 1.00 10.56 H new ATOM 1046 N THR A 66 5.982 -4.807 6.658 1.00 4.48 N ATOM 1047 CA THR A 66 4.606 -5.021 6.710 1.00 3.80 C ATOM 1048 C THR A 66 3.923 -3.656 6.807 1.00 4.60 C ATOM 1049 O THR A 66 4.155 -2.851 7.725 1.00 5.33 O ATOM 1050 CB THR A 66 4.148 -5.858 7.950 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.839 -7.075 8.131 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.630 -6.147 7.938 1.00 3.40 C ATOM 0 H THR A 66 6.342 -4.250 7.433 1.00 4.48 H new ATOM 0 HA THR A 66 4.335 -5.580 5.815 1.00 3.80 H new ATOM 0 HB THR A 66 4.399 -5.213 8.792 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.493 -7.532 8.926 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.364 -6.730 8.819 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.080 -5.206 7.946 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.374 -6.709 7.040 1.00 3.40 H new ATOM 1060 N LEU A 67 3.100 -3.349 5.801 1.00 4.17 N ATOM 1061 CA LEU A 67 2.341 -2.146 5.761 1.00 3.85 C ATOM 1062 C LEU A 67 0.929 -2.505 6.124 1.00 3.80 C ATOM 1063 O LEU A 67 0.472 -3.633 5.954 1.00 5.54 O ATOM 1064 CB LEU A 67 2.305 -1.563 4.347 1.00 7.18 C ATOM 1065 CG LEU A 67 3.677 -1.635 3.624 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.465 -1.241 2.080 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.737 -0.799 4.329 1.00 11.66 C ATOM 0 H LEU A 67 2.957 -3.953 4.991 1.00 4.17 H new ATOM 0 HA LEU A 67 2.787 -1.418 6.438 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.562 -2.100 3.758 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.981 -0.523 4.397 1.00 7.18 H new ATOM 0 HG LEU A 67 4.064 -2.653 3.663 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.421 -1.287 1.558 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.766 -1.939 1.619 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.064 -0.230 2.014 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.681 -0.878 3.790 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.420 0.244 4.355 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.870 -1.163 5.348 1.00 11.66 H new ATOM 1079 N HIS A 68 0.188 -1.572 6.612 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.238 -1.737 6.930 1.00 4.17 C ATOM 1081 C HIS A 68 -2.088 -1.093 5.822 1.00 5.32 C ATOM 1082 O HIS A 68 -1.670 -0.052 5.255 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.524 -1.143 8.344 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.420 -2.177 9.431 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -0.253 -2.635 9.962 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -2.405 -2.847 10.091 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -0.600 -3.518 10.933 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -1.914 -3.636 11.099 1.00 16.30 N ATOM 0 H HIS A 68 0.541 -0.637 6.816 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.509 -2.792 6.965 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.820 -0.336 8.545 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.522 -0.706 8.356 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -3.454 -2.766 9.848 1.00 12.79 H new ATOM 0 HE1 HIS A 68 0.122 -4.072 11.515 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -2.426 -4.175 11.797 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.243 -1.689 5.502 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.158 -1.152 4.498 1.00 3.97 C ATOM 1098 C LEU A 69 -5.501 -0.904 5.184 1.00 5.07 C ATOM 1099 O LEU A 69 -6.010 -1.702 5.990 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.338 -2.152 3.317 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.510 -1.891 2.335 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.404 -0.473 1.604 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.570 -3.002 1.328 1.00 9.96 C ATOM 0 H LEU A 69 -3.566 -2.555 5.933 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.756 -0.227 4.085 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.412 -2.164 2.742 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.466 -3.150 3.737 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.431 -1.865 2.918 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.251 -0.347 0.930 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.412 0.322 2.349 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.476 -0.426 1.034 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.393 -2.822 0.636 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.632 -3.042 0.774 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.729 -3.950 1.841 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.155 0.260 4.913 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.505 0.704 5.410 1.00 6.26 C ATOM 1117 C VAL A 70 -8.305 1.177 4.175 1.00 9.22 C ATOM 1118 O VAL A 70 -7.976 2.155 3.493 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.441 1.890 6.310 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.794 2.031 7.090 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.347 1.689 7.324 1.00 8.54 C ATOM 0 H VAL A 70 -5.734 0.962 4.305 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.943 -0.133 5.955 1.00 6.26 H new ATOM 0 HB VAL A 70 -7.251 2.779 5.709 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.746 2.899 7.748 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -9.611 2.158 6.380 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.966 1.134 7.685 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.298 2.556 7.983 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.556 0.796 7.913 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.393 1.570 6.811 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.544 0.610 3.995 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.639 1.054 3.178 1.00 16.06 C ATOM 1133 C LEU A 71 -11.081 2.419 3.511 1.00 18.09 C ATOM 1134 O LEU A 71 -11.355 2.764 4.664 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.772 0.072 3.116 1.00 17.10 C ATOM 1136 CG LEU A 71 -12.892 0.415 2.122 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.328 0.060 0.712 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -14.235 -0.353 2.352 1.00 19.57 C ATOM 0 H LEU A 71 -9.785 -0.252 4.484 1.00 12.71 H new ATOM 0 HA LEU A 71 -10.245 1.103 2.163 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.368 -0.907 2.857 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.208 -0.016 4.111 1.00 17.10 H new ATOM 0 HG LEU A 71 -13.151 1.467 2.245 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -13.079 0.281 -0.046 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.432 0.651 0.519 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.078 -1.000 0.677 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -14.964 -0.044 1.602 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -14.060 -1.426 2.268 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -14.619 -0.125 3.346 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.166 3.204 2.459 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.621 4.586 2.492 1.00 25.83 C ATOM 1152 C ARG A 72 -12.919 4.607 1.648 1.00 27.74 C ATOM 1153 O ARG A 72 -12.954 4.175 0.528 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.584 5.447 1.743 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.888 6.908 1.661 1.00 31.79 C ATOM 1156 CD ARG A 72 -9.745 7.617 0.913 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.007 9.100 0.728 1.00 35.08 N ATOM 1158 CZ ARG A 72 -9.150 9.959 0.092 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -8.023 9.560 -0.490 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -9.535 11.234 -0.110 1.00 35.02 N ATOM 0 H ARG A 72 -10.912 2.891 1.522 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.763 4.951 3.509 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.617 5.323 2.231 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.482 5.059 0.730 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -11.833 7.067 1.142 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -10.999 7.326 2.661 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -8.815 7.481 1.464 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -9.609 7.150 -0.063 1.00 34.05 H new ATOM 0 HE ARG A 72 -10.876 9.482 1.101 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -7.763 8.574 -0.476 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -7.419 10.240 -0.951 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -10.452 11.546 0.209 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -8.909 11.887 -0.582 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.074 5.003 2.180 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.241 5.066 1.298 1.00 30.76 C ATOM 1176 C LEU A 73 -15.281 6.326 0.430 1.00 32.18 C ATOM 1177 O LEU A 73 -14.645 7.344 0.711 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.575 5.040 2.182 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.834 3.828 3.091 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -18.013 4.044 4.059 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -17.036 2.570 2.331 1.00 29.11 C ATOM 0 H LEU A 73 -14.227 5.270 3.153 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.170 4.204 0.635 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.572 5.930 2.811 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.423 5.132 1.503 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.923 3.728 3.682 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -18.146 3.154 4.674 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -17.805 4.901 4.700 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.923 4.230 3.488 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -17.214 1.750 3.026 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.896 2.679 1.670 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.147 2.356 1.738 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.108 6.295 -0.672 1.00 33.82 N ATOM 1194 CA ARG A 74 -16.364 7.381 -1.567 1.00 35.33 C ATOM 1195 C ARG A 74 -16.849 8.680 -0.931 1.00 36.22 C ATOM 1196 O ARG A 74 -17.553 8.715 0.032 1.00 36.70 O ATOM 1197 CB ARG A 74 -17.305 7.013 -2.729 1.00 36.91 C ATOM 1198 CG ARG A 74 -16.725 6.068 -3.756 1.00 38.62 C ATOM 1199 CD ARG A 74 -15.815 6.753 -4.786 1.00 39.75 C ATOM 1200 NE ARG A 74 -15.435 5.602 -5.687 1.00 41.13 N ATOM 1201 CZ ARG A 74 -14.470 5.625 -6.594 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -13.644 6.685 -6.810 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -14.337 4.486 -7.300 1.00 41.93 N ATOM 0 H ARG A 74 -16.617 5.451 -0.934 1.00 33.82 H new ATOM 0 HA ARG A 74 -15.363 7.577 -1.951 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -18.208 6.564 -2.315 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -17.608 7.930 -3.234 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -16.157 5.293 -3.242 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.541 5.571 -4.280 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -16.336 7.541 -5.329 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -14.943 7.210 -4.319 1.00 39.75 H new ATOM 0 HE ARG A 74 -15.965 4.736 -5.589 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -13.748 7.534 -6.254 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -12.921 6.630 -7.528 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -14.955 3.696 -7.114 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -13.619 4.414 -8.021 1.00 41.93 H new ATOM 1217 N GLY A 75 -16.417 9.813 -1.542 1.00 36.31 N ATOM 1218 CA GLY A 75 -16.735 11.224 -1.202 1.00 36.07 C ATOM 1219 C GLY A 75 -15.942 11.780 -0.011 1.00 36.16 C ATOM 1220 O GLY A 75 -16.245 12.798 0.572 1.00 36.26 O ATOM 0 H GLY A 75 -15.790 9.760 -2.345 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -16.543 11.848 -2.075 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -17.800 11.302 -0.983 1.00 36.07 H new ATOM 1224 N GLY A 76 -14.931 11.020 0.451 1.00 36.05 N ATOM 1225 CA GLY A 76 -14.118 11.364 1.572 1.00 36.19 C ATOM 1226 C GLY A 76 -12.663 11.089 1.358 1.00 36.20 C ATOM 1227 O GLY A 76 -12.138 10.146 2.011 1.00 0.00 O ATOM 1228 OXT GLY A 76 -11.972 11.835 0.639 1.00 0.00 O ATOM 0 H GLY A 76 -14.672 10.131 0.024 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -14.251 12.422 1.797 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -14.461 10.808 2.444 1.00 36.19 H new TER 1232 GLY A 76