USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 586 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 55 THR OG1 : rot 123:sc= 1.09 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.933 USER MOD Set 2.1: A 6 LYS NZ :NH3+ 171:sc= 0.905 (180deg=-0.00665) USER MOD Set 2.2: A 12 THR OG1 : rot 140:sc= 0.873 USER MOD Set 3.1: A 7 THR OG1 : rot 180:sc= 0.442 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0.068 USER MOD Single : A 1 MET CE :methyl -175:sc=-0.00867 (180deg=-0.0495) USER MOD Single : A 1 MET N :NH3+ 168:sc= 1.19 (180deg=1.05) USER MOD Single : A 2 GLN : amide:sc= -0.635 K(o=-0.63,f=-4.9!) USER MOD Single : A 11 LYS NZ :NH3+ -143:sc= 0.787 (180deg=-0.682!) USER MOD Single : A 14 THR OG1 : rot -83:sc= 0.17 USER MOD Single : A 20 SER OG : rot 180:sc= -0.0621 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0328 USER MOD Single : A 25 ASN : amide:sc= -0.0212 X(o=-0.021,f=-0.028) USER MOD Single : A 27 LYS NZ :NH3+ -163:sc= 1.28 (180deg=0.903) USER MOD Single : A 29 LYS NZ :NH3+ 156:sc= 0.515 (180deg=0.346) USER MOD Single : A 31 GLN : amide:sc=-0.00946 X(o=-0.0095,f=-0.0095) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 41 GLN : amide:sc= -0.386 K(o=-0.39,f=-3.9!) USER MOD Single : A 48 LYS NZ :NH3+ -161:sc= 1.25 (180deg=1.13) USER MOD Single : A 49 GLN : amide:sc= -0.155 X(o=-0.15,f=0) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.497 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.0077) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 81:sc= 1.29 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.0032 X(o=0.0032,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.904 -7.237 -5.552 1.00 9.67 N ATOM 2 CA MET A 1 10.925 -7.808 -4.179 1.00 10.38 C ATOM 3 C MET A 1 9.505 -8.053 -3.584 1.00 9.62 C ATOM 4 O MET A 1 8.518 -7.416 -3.995 1.00 9.62 O ATOM 5 CB MET A 1 11.748 -6.931 -3.138 1.00 13.77 C ATOM 6 CG MET A 1 11.266 -5.410 -3.073 1.00 16.29 C ATOM 7 SD MET A 1 12.559 -4.380 -2.394 1.00 17.17 S ATOM 8 CE MET A 1 11.510 -2.951 -1.960 1.00 16.11 C ATOM 0 H1 MET A 1 11.858 -6.912 -5.807 1.00 9.67 H new ATOM 0 H2 MET A 1 10.595 -7.966 -6.226 1.00 9.67 H new ATOM 0 H3 MET A 1 10.244 -6.434 -5.584 1.00 9.67 H new ATOM 0 HA MET A 1 11.427 -8.766 -4.318 1.00 10.38 H new ATOM 0 HB2 MET A 1 11.658 -7.376 -2.147 1.00 13.77 H new ATOM 0 HB3 MET A 1 12.804 -6.959 -3.405 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.001 -5.062 -4.071 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.369 -5.331 -2.459 1.00 16.29 H new ATOM 0 HE1 MET A 1 12.136 -2.138 -1.593 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.964 -2.619 -2.843 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.802 -3.242 -1.184 1.00 16.11 H new ATOM 20 N GLN A 2 9.444 -9.032 -2.616 1.00 9.27 N ATOM 21 CA GLN A 2 8.272 -9.231 -1.778 1.00 9.07 C ATOM 22 C GLN A 2 7.986 -7.986 -0.808 1.00 8.72 C ATOM 23 O GLN A 2 8.883 -7.313 -0.326 1.00 8.22 O ATOM 24 CB GLN A 2 8.433 -10.478 -0.948 1.00 14.46 C ATOM 25 CG GLN A 2 8.689 -11.744 -1.790 1.00 17.01 C ATOM 26 CD GLN A 2 7.609 -11.991 -2.858 1.00 20.10 C ATOM 27 OE1 GLN A 2 6.474 -12.295 -2.524 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.986 -11.902 -4.136 1.00 19.49 N ATOM 0 H GLN A 2 10.208 -9.679 -2.421 1.00 9.27 H new ATOM 0 HA GLN A 2 7.420 -9.330 -2.450 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.261 -10.339 -0.253 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.535 -10.625 -0.348 1.00 14.46 H new ATOM 0 HG2 GLN A 2 9.660 -11.658 -2.278 1.00 17.01 H new ATOM 0 HG3 GLN A 2 8.740 -12.608 -1.128 1.00 17.01 H new ATOM 0 HE21 GLN A 2 8.945 -11.645 -4.368 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.315 -12.091 -4.880 1.00 19.49 H new ATOM 37 N ILE A 3 6.720 -7.749 -0.469 1.00 5.87 N ATOM 38 CA ILE A 3 6.264 -6.905 0.574 1.00 5.07 C ATOM 39 C ILE A 3 4.952 -7.320 1.104 1.00 4.01 C ATOM 40 O ILE A 3 4.315 -8.162 0.433 1.00 4.61 O ATOM 41 CB ILE A 3 6.078 -5.478 0.167 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.338 -5.244 -1.180 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.481 -4.805 0.202 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.721 -3.815 -1.348 1.00 10.83 C ATOM 0 H ILE A 3 5.947 -8.187 -0.970 1.00 5.87 H new ATOM 0 HA ILE A 3 7.057 -6.993 1.317 1.00 5.07 H new ATOM 0 HB ILE A 3 5.394 -5.016 0.879 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.036 -5.422 -1.998 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.542 -5.982 -1.274 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.390 -3.759 -0.090 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.889 -4.866 1.211 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.148 -5.318 -0.491 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.226 -3.744 -2.316 1.00 10.83 H new ATOM 0 HD12 ILE A 3 3.995 -3.637 -0.555 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.512 -3.068 -1.290 1.00 10.83 H new ATOM 56 N PHE A 4 4.514 -6.995 2.330 1.00 4.55 N ATOM 57 CA PHE A 4 3.296 -7.554 2.922 1.00 4.68 C ATOM 58 C PHE A 4 2.312 -6.483 3.328 1.00 5.30 C ATOM 59 O PHE A 4 2.761 -5.413 3.745 1.00 5.58 O ATOM 60 CB PHE A 4 3.674 -8.380 4.222 1.00 4.83 C ATOM 61 CG PHE A 4 4.797 -9.354 4.031 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.655 -10.436 3.141 1.00 6.69 C ATOM 63 CD2 PHE A 4 6.034 -9.235 4.722 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.653 -11.363 2.985 1.00 9.10 C ATOM 65 CE2 PHE A 4 7.025 -10.247 4.613 1.00 10.61 C ATOM 66 CZ PHE A 4 6.843 -11.268 3.739 1.00 8.90 C ATOM 0 H PHE A 4 4.999 -6.335 2.938 1.00 4.55 H new ATOM 0 HA PHE A 4 2.833 -8.185 2.164 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.945 -7.683 5.015 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.792 -8.923 4.562 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.743 -10.537 2.571 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.222 -8.367 5.336 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.528 -12.172 2.280 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.916 -10.204 5.221 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.614 -12.014 3.619 1.00 8.90 H new ATOM 76 N VAL A 5 0.972 -6.723 3.126 1.00 4.44 N ATOM 77 CA VAL A 5 -0.145 -5.737 3.287 1.00 3.87 C ATOM 78 C VAL A 5 -1.188 -6.361 4.228 1.00 4.93 C ATOM 79 O VAL A 5 -1.603 -7.487 4.088 1.00 6.84 O ATOM 80 CB VAL A 5 -0.672 -5.216 1.993 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.962 -4.451 2.219 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.372 -4.324 1.321 1.00 9.13 C ATOM 0 H VAL A 5 0.634 -7.641 2.837 1.00 4.44 H new ATOM 0 HA VAL A 5 0.222 -4.822 3.752 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.884 -6.058 1.335 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.335 -4.077 1.266 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.705 -5.113 2.664 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.775 -3.613 2.890 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.023 -3.949 0.377 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.608 -3.484 1.975 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.277 -4.902 1.132 1.00 9.13 H new ATOM 92 N LYS A 6 -1.539 -5.558 5.237 1.00 6.04 N ATOM 93 CA LYS A 6 -2.368 -5.881 6.372 1.00 6.12 C ATOM 94 C LYS A 6 -3.651 -5.184 6.552 1.00 6.57 C ATOM 95 O LYS A 6 -3.631 -3.946 6.549 1.00 5.76 O ATOM 96 CB LYS A 6 -1.611 -5.792 7.719 1.00 7.45 C ATOM 97 CG LYS A 6 -0.611 -6.940 7.910 1.00 11.12 C ATOM 98 CD LYS A 6 0.057 -7.026 9.321 1.00 14.54 C ATOM 99 CE LYS A 6 1.191 -8.067 9.342 1.00 18.84 C ATOM 100 NZ LYS A 6 0.582 -9.472 9.237 1.00 20.55 N ATOM 0 H LYS A 6 -1.218 -4.590 5.271 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.627 -6.902 6.094 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.081 -4.841 7.772 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.331 -5.802 8.538 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.124 -7.881 7.713 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.175 -6.842 7.161 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.453 -6.049 9.598 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.694 -7.289 10.066 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.878 -7.892 8.514 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.769 -7.975 10.261 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.341 -10.170 9.097 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.066 -9.693 10.112 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.073 -9.507 8.430 1.00 20.55 H new ATOM 114 N THR A 7 -4.793 -5.936 6.708 1.00 7.41 N ATOM 115 CA THR A 7 -6.167 -5.384 6.700 1.00 7.48 C ATOM 116 C THR A 7 -6.831 -5.455 8.117 1.00 8.75 C ATOM 117 O THR A 7 -6.573 -6.292 8.945 1.00 8.58 O ATOM 118 CB THR A 7 -7.092 -6.042 5.654 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.298 -7.402 5.981 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.597 -5.992 4.240 1.00 9.17 C ATOM 0 H THR A 7 -4.769 -6.947 6.843 1.00 7.41 H new ATOM 0 HA THR A 7 -6.049 -4.339 6.413 1.00 7.48 H new ATOM 0 HB THR A 7 -8.009 -5.454 5.694 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.887 -7.813 5.314 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.318 -6.480 3.585 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.474 -4.953 3.934 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.638 -6.506 4.172 1.00 9.17 H new ATOM 128 N LEU A 8 -7.888 -4.572 8.253 1.00 9.84 N ATOM 129 CA LEU A 8 -8.785 -4.595 9.419 1.00 14.15 C ATOM 130 C LEU A 8 -9.504 -5.859 9.754 1.00 17.37 C ATOM 131 O LEU A 8 -9.710 -6.253 10.907 1.00 17.01 O ATOM 132 CB LEU A 8 -9.744 -3.462 9.257 1.00 16.63 C ATOM 133 CG LEU A 8 -10.420 -2.968 10.571 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.519 -2.232 11.592 1.00 19.31 C ATOM 135 CD2 LEU A 8 -11.457 -1.937 10.157 1.00 18.59 C ATOM 0 H LEU A 8 -8.116 -3.854 7.565 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.128 -4.502 10.284 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.217 -2.624 8.802 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.524 -3.765 8.558 1.00 16.63 H new ATOM 0 HG LEU A 8 -10.780 -3.871 11.063 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.113 -1.943 12.459 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -8.713 -2.893 11.909 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.096 -1.341 11.128 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -11.964 -1.555 11.043 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.965 -1.115 9.638 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -12.186 -2.401 9.493 1.00 18.59 H new ATOM 147 N THR A 9 -9.939 -6.628 8.732 1.00 18.33 N ATOM 148 CA THR A 9 -10.608 -7.922 8.896 1.00 19.24 C ATOM 149 C THR A 9 -9.611 -9.066 9.044 1.00 19.48 C ATOM 150 O THR A 9 -10.026 -10.239 9.182 1.00 23.14 O ATOM 151 CB THR A 9 -11.556 -8.232 7.733 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.931 -7.770 6.499 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.829 -7.380 7.893 1.00 19.70 C ATOM 0 H THR A 9 -9.829 -6.355 7.755 1.00 18.33 H new ATOM 0 HA THR A 9 -11.191 -7.839 9.813 1.00 19.24 H new ATOM 0 HB THR A 9 -11.776 -9.299 7.716 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.522 -7.961 5.741 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.513 -7.591 7.071 1.00 19.70 H new ATOM 0 HG22 THR A 9 -13.313 -7.623 8.839 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.563 -6.323 7.882 1.00 19.70 H new ATOM 161 N GLY A 10 -8.302 -8.756 9.147 1.00 19.43 N ATOM 162 CA GLY A 10 -7.271 -9.731 9.516 1.00 18.74 C ATOM 163 C GLY A 10 -6.638 -10.531 8.366 1.00 17.62 C ATOM 164 O GLY A 10 -5.993 -11.555 8.602 1.00 19.74 O ATOM 0 H GLY A 10 -7.936 -7.820 8.975 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.476 -9.203 10.042 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.707 -10.437 10.223 1.00 18.74 H new ATOM 168 N LYS A 11 -6.698 -10.046 7.089 1.00 13.56 N ATOM 169 CA LYS A 11 -5.924 -10.659 6.071 1.00 11.91 C ATOM 170 C LYS A 11 -4.544 -10.014 6.059 1.00 10.18 C ATOM 171 O LYS A 11 -4.305 -8.898 6.505 1.00 9.10 O ATOM 172 CB LYS A 11 -6.664 -10.444 4.777 1.00 13.43 C ATOM 173 CG LYS A 11 -6.315 -11.456 3.657 1.00 16.69 C ATOM 174 CD LYS A 11 -7.115 -11.309 2.351 1.00 17.92 C ATOM 175 CE LYS A 11 -6.786 -12.483 1.372 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.422 -12.383 0.107 1.00 21.93 N ATOM 0 H LYS A 11 -7.268 -9.255 6.789 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.784 -11.728 6.231 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.735 -10.495 4.974 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.454 -9.437 4.417 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.254 -11.361 3.424 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.467 -12.464 4.043 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.183 -11.299 2.571 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -6.878 -10.356 1.878 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.707 -12.524 1.221 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.078 -13.423 1.839 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.700 -13.331 -0.217 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.268 -11.783 0.190 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -6.765 -11.961 -0.580 1.00 21.93 H new ATOM 190 N THR A 12 -3.555 -10.852 5.617 1.00 9.63 N ATOM 191 CA THR A 12 -2.223 -10.380 5.305 1.00 9.85 C ATOM 192 C THR A 12 -2.019 -10.973 3.915 1.00 11.66 C ATOM 193 O THR A 12 -2.224 -12.180 3.603 1.00 12.33 O ATOM 194 CB THR A 12 -1.061 -10.797 6.180 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.347 -10.457 7.494 1.00 10.91 O ATOM 196 CG2 THR A 12 0.131 -9.953 5.669 1.00 9.63 C ATOM 0 H THR A 12 -3.685 -11.854 5.478 1.00 9.63 H new ATOM 0 HA THR A 12 -2.203 -9.298 5.434 1.00 9.85 H new ATOM 0 HB THR A 12 -0.857 -11.867 6.141 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.045 -11.174 8.090 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.022 -10.192 6.250 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.312 -10.178 4.618 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.100 -8.893 5.778 1.00 9.63 H new ATOM 204 N ILE A 13 -1.553 -10.099 2.896 1.00 10.42 N ATOM 205 CA ILE A 13 -1.251 -10.538 1.547 1.00 11.84 C ATOM 206 C ILE A 13 0.214 -10.261 1.255 1.00 10.55 C ATOM 207 O ILE A 13 0.740 -9.278 1.830 1.00 11.92 O ATOM 208 CB ILE A 13 -2.141 -9.815 0.552 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.078 -8.267 0.551 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.502 -10.471 0.709 1.00 17.08 C ATOM 211 CD1 ILE A 13 -2.938 -7.699 -0.607 1.00 16.46 C ATOM 0 H ILE A 13 -1.399 -9.102 3.045 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.440 -11.608 1.455 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.779 -9.938 -0.469 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.437 -7.880 1.505 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.045 -7.938 0.442 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.211 -10.007 0.023 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.422 -11.534 0.483 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.852 -10.343 1.733 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -2.887 -6.610 -0.598 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.559 -8.073 -1.558 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.974 -8.014 -0.480 1.00 16.46 H new ATOM 223 N THR A 14 0.797 -11.068 0.383 1.00 9.39 N ATOM 224 CA THR A 14 2.113 -10.805 -0.079 1.00 9.63 C ATOM 225 C THR A 14 2.002 -10.245 -1.497 1.00 11.20 C ATOM 226 O THR A 14 1.275 -10.785 -2.310 1.00 11.63 O ATOM 227 CB THR A 14 2.990 -12.053 -0.194 1.00 10.38 C ATOM 228 OG1 THR A 14 2.901 -12.680 1.112 1.00 16.30 O ATOM 229 CG2 THR A 14 4.483 -11.613 -0.495 1.00 11.66 C ATOM 0 H THR A 14 0.364 -11.905 -0.008 1.00 9.39 H new ATOM 0 HA THR A 14 2.568 -10.128 0.644 1.00 9.63 H new ATOM 0 HB THR A 14 2.678 -12.726 -0.993 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.541 -12.257 1.722 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.113 -12.498 -0.578 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.516 -11.055 -1.431 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.847 -10.983 0.317 1.00 11.66 H new ATOM 237 N LEU A 15 2.787 -9.196 -1.775 1.00 8.29 N ATOM 238 CA LEU A 15 2.712 -8.441 -3.023 1.00 9.03 C ATOM 239 C LEU A 15 4.065 -8.345 -3.592 1.00 8.59 C ATOM 240 O LEU A 15 5.043 -8.569 -2.847 1.00 7.79 O ATOM 241 CB LEU A 15 2.162 -6.977 -2.890 1.00 11.08 C ATOM 242 CG LEU A 15 0.715 -6.814 -2.391 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.230 -5.391 -2.133 1.00 15.88 C ATOM 244 CD2 LEU A 15 -0.335 -7.536 -3.341 1.00 15.27 C ATOM 0 H LEU A 15 3.497 -8.848 -1.131 1.00 8.29 H new ATOM 0 HA LEU A 15 2.007 -8.987 -3.650 1.00 9.03 H new ATOM 0 HB2 LEU A 15 2.817 -6.430 -2.212 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.240 -6.497 -3.865 1.00 11.08 H new ATOM 0 HG LEU A 15 0.765 -7.297 -1.415 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.803 -5.416 -1.786 1.00 15.88 H new ATOM 0 HD12 LEU A 15 0.857 -4.925 -1.373 1.00 15.88 H new ATOM 0 HD13 LEU A 15 0.289 -4.814 -3.056 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -1.341 -7.392 -2.947 1.00 15.27 H new ATOM 0 HD22 LEU A 15 -0.273 -7.109 -4.342 1.00 15.27 H new ATOM 0 HD23 LEU A 15 -0.112 -8.602 -3.386 1.00 15.27 H new ATOM 256 N GLU A 16 4.333 -8.074 -4.890 1.00 11.04 N ATOM 257 CA GLU A 16 5.622 -8.113 -5.456 1.00 11.50 C ATOM 258 C GLU A 16 5.906 -6.721 -6.191 1.00 10.13 C ATOM 259 O GLU A 16 5.250 -6.402 -7.194 1.00 9.83 O ATOM 260 CB GLU A 16 5.828 -9.177 -6.554 1.00 17.22 C ATOM 261 CG GLU A 16 7.309 -9.219 -7.021 1.00 23.33 C ATOM 262 CD GLU A 16 7.377 -10.117 -8.189 1.00 26.99 C ATOM 263 OE1 GLU A 16 7.184 -11.336 -8.024 1.00 28.90 O ATOM 264 OE2 GLU A 16 7.479 -9.558 -9.299 1.00 28.86 O ATOM 0 H GLU A 16 3.607 -7.818 -5.560 1.00 11.04 H new ATOM 0 HA GLU A 16 6.280 -8.340 -4.618 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.535 -10.156 -6.175 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.182 -8.957 -7.404 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.657 -8.220 -7.284 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.954 -9.581 -6.220 1.00 23.33 H new ATOM 271 N VAL A 17 6.882 -5.885 -5.701 1.00 8.99 N ATOM 272 CA VAL A 17 7.109 -4.487 -6.164 1.00 8.85 C ATOM 273 C VAL A 17 8.605 -4.199 -6.410 1.00 8.04 C ATOM 274 O VAL A 17 9.455 -4.953 -5.940 1.00 8.99 O ATOM 275 CB VAL A 17 6.668 -3.453 -5.129 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.169 -3.554 -4.925 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.390 -3.766 -3.738 1.00 10.54 C ATOM 0 H VAL A 17 7.532 -6.173 -4.970 1.00 8.99 H new ATOM 0 HA VAL A 17 6.525 -4.404 -7.080 1.00 8.85 H new ATOM 0 HB VAL A 17 6.932 -2.454 -5.477 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.852 -2.817 -4.187 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.660 -3.364 -5.870 1.00 12.05 H new ATOM 0 HG13 VAL A 17 4.916 -4.554 -4.571 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.080 -3.032 -2.994 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.112 -4.764 -3.400 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.471 -3.715 -3.870 1.00 10.54 H new ATOM 287 N GLU A 18 8.871 -3.110 -7.169 1.00 7.29 N ATOM 288 CA GLU A 18 10.146 -2.497 -7.231 1.00 7.08 C ATOM 289 C GLU A 18 10.145 -1.268 -6.301 1.00 6.45 C ATOM 290 O GLU A 18 9.088 -0.650 -6.162 1.00 5.28 O ATOM 291 CB GLU A 18 10.462 -1.978 -8.728 1.00 10.28 C ATOM 292 CG GLU A 18 11.008 -3.068 -9.611 1.00 12.65 C ATOM 293 CD GLU A 18 12.303 -3.699 -9.155 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.312 -2.992 -8.974 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.367 -4.956 -9.004 1.00 14.33 O ATOM 0 H GLU A 18 8.169 -2.653 -7.752 1.00 7.29 H new ATOM 0 HA GLU A 18 10.898 -3.228 -6.933 1.00 7.08 H new ATOM 0 HB2 GLU A 18 9.550 -1.578 -9.171 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.179 -1.159 -8.682 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.255 -3.851 -9.697 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.157 -2.659 -10.610 1.00 12.65 H new ATOM 302 N PRO A 19 11.293 -0.765 -5.762 1.00 7.24 N ATOM 303 CA PRO A 19 11.459 0.472 -4.974 1.00 7.07 C ATOM 304 C PRO A 19 10.978 1.698 -5.735 1.00 6.65 C ATOM 305 O PRO A 19 10.701 2.759 -5.160 1.00 6.37 O ATOM 306 CB PRO A 19 13.007 0.486 -4.661 1.00 7.61 C ATOM 307 CG PRO A 19 13.387 -0.926 -4.646 1.00 8.16 C ATOM 308 CD PRO A 19 12.573 -1.528 -5.817 1.00 7.49 C ATOM 0 HA PRO A 19 10.859 0.497 -4.064 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.561 1.039 -5.420 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.215 0.964 -3.704 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.459 -1.055 -4.793 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.136 -1.400 -3.697 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.081 -1.395 -6.772 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.411 -2.598 -5.688 1.00 7.49 H new ATOM 316 N SER A 20 10.940 1.558 -7.093 1.00 6.80 N ATOM 317 CA SER A 20 10.602 2.554 -8.077 1.00 6.28 C ATOM 318 C SER A 20 9.130 2.664 -8.416 1.00 8.45 C ATOM 319 O SER A 20 8.663 3.443 -9.272 1.00 7.26 O ATOM 320 CB SER A 20 11.408 2.354 -9.398 1.00 8.57 C ATOM 321 OG SER A 20 11.426 1.011 -9.879 1.00 11.13 O ATOM 0 H SER A 20 11.168 0.665 -7.531 1.00 6.80 H new ATOM 0 HA SER A 20 10.879 3.490 -7.592 1.00 6.28 H new ATOM 0 HB2 SER A 20 10.984 2.998 -10.169 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.434 2.683 -9.237 1.00 8.57 H new ATOM 0 HG SER A 20 11.947 0.967 -10.708 1.00 11.13 H new ATOM 327 N ASP A 21 8.335 1.866 -7.727 1.00 7.50 N ATOM 328 CA ASP A 21 6.916 1.930 -7.795 1.00 7.70 C ATOM 329 C ASP A 21 6.367 2.946 -6.820 1.00 7.08 C ATOM 330 O ASP A 21 6.995 3.246 -5.753 1.00 8.11 O ATOM 331 CB ASP A 21 6.318 0.499 -7.364 1.00 11.00 C ATOM 332 CG ASP A 21 6.634 -0.436 -8.456 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.944 -0.041 -9.626 1.00 18.03 O ATOM 334 OD2 ASP A 21 6.547 -1.686 -8.237 1.00 14.36 O ATOM 0 H ASP A 21 8.682 1.145 -7.095 1.00 7.50 H new ATOM 0 HA ASP A 21 6.638 2.207 -8.812 1.00 7.70 H new ATOM 0 HB2 ASP A 21 6.759 0.162 -6.426 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.241 0.561 -7.206 1.00 11.00 H new ATOM 339 N THR A 22 5.236 3.560 -7.134 1.00 5.37 N ATOM 340 CA THR A 22 4.644 4.538 -6.241 1.00 6.01 C ATOM 341 C THR A 22 3.765 3.788 -5.261 1.00 8.01 C ATOM 342 O THR A 22 3.496 2.604 -5.375 1.00 8.11 O ATOM 343 CB THR A 22 3.869 5.627 -6.971 1.00 8.92 C ATOM 344 OG1 THR A 22 3.090 5.014 -8.003 1.00 10.22 O ATOM 345 CG2 THR A 22 4.893 6.529 -7.640 1.00 9.65 C ATOM 0 H THR A 22 4.714 3.398 -7.995 1.00 5.37 H new ATOM 0 HA THR A 22 5.439 5.068 -5.718 1.00 6.01 H new ATOM 0 HB THR A 22 3.227 6.180 -6.285 1.00 8.92 H new ATOM 0 HG1 THR A 22 2.583 5.702 -8.482 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.380 7.327 -8.177 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.546 6.963 -6.882 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.489 5.945 -8.341 1.00 9.65 H new ATOM 353 N ILE A 23 3.277 4.550 -4.259 1.00 8.32 N ATOM 354 CA ILE A 23 2.199 4.059 -3.397 1.00 9.92 C ATOM 355 C ILE A 23 0.980 3.643 -4.204 1.00 10.01 C ATOM 356 O ILE A 23 0.476 2.558 -4.124 1.00 8.71 O ATOM 357 CB ILE A 23 1.760 5.081 -2.398 1.00 10.78 C ATOM 358 CG1 ILE A 23 2.925 5.669 -1.526 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.647 4.430 -1.581 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.770 4.566 -0.849 1.00 12.30 C ATOM 0 H ILE A 23 3.609 5.488 -4.035 1.00 8.32 H new ATOM 0 HA ILE A 23 2.615 3.197 -2.875 1.00 9.92 H new ATOM 0 HB ILE A 23 1.389 5.970 -2.909 1.00 10.78 H new ATOM 0 HG12 ILE A 23 3.570 6.283 -2.154 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.508 6.324 -0.761 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.286 5.134 -0.832 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.174 4.151 -2.242 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.033 3.539 -1.085 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.562 5.026 -0.258 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.133 3.967 -0.198 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.212 3.926 -1.613 1.00 12.30 H new ATOM 372 N GLU A 24 0.587 4.543 -5.155 1.00 9.54 N ATOM 373 CA GLU A 24 -0.523 4.356 -6.059 1.00 11.81 C ATOM 374 C GLU A 24 -0.369 3.089 -6.978 1.00 11.14 C ATOM 375 O GLU A 24 -1.278 2.366 -7.269 1.00 10.62 O ATOM 376 CB GLU A 24 -0.650 5.600 -7.014 1.00 19.24 C ATOM 377 CG GLU A 24 -1.890 5.609 -7.950 1.00 27.76 C ATOM 378 CD GLU A 24 -2.008 7.017 -8.559 1.00 32.92 C ATOM 379 OE1 GLU A 24 -2.420 7.955 -7.847 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.841 7.145 -9.793 1.00 34.80 O ATOM 0 H GLU A 24 1.066 5.433 -5.294 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.402 4.228 -5.427 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.673 6.503 -6.403 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.247 5.655 -7.630 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.782 4.861 -8.735 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.792 5.357 -7.392 1.00 27.76 H new ATOM 387 N ASN A 25 0.880 2.777 -7.316 1.00 9.43 N ATOM 388 CA ASN A 25 1.234 1.585 -8.030 1.00 10.96 C ATOM 389 C ASN A 25 1.219 0.326 -7.244 1.00 9.68 C ATOM 390 O ASN A 25 1.037 -0.724 -7.781 1.00 9.33 O ATOM 391 CB ASN A 25 2.575 1.606 -8.724 1.00 16.78 C ATOM 392 CG ASN A 25 2.719 0.620 -9.908 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.500 -0.316 -9.857 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.007 0.901 -11.050 1.00 24.70 N ATOM 0 H ASN A 25 1.680 3.368 -7.090 1.00 9.43 H new ATOM 0 HA ASN A 25 0.424 1.589 -8.759 1.00 10.96 H new ATOM 0 HB2 ASN A 25 2.762 2.616 -9.088 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.350 1.383 -7.990 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.126 0.321 -11.881 1.00 24.70 H new ATOM 0 HD22 ASN A 25 1.360 1.690 -11.067 1.00 24.70 H new ATOM 401 N VAL A 26 1.414 0.519 -5.919 1.00 6.52 N ATOM 402 CA VAL A 26 1.138 -0.610 -4.969 1.00 5.53 C ATOM 403 C VAL A 26 -0.345 -0.802 -4.943 1.00 4.42 C ATOM 404 O VAL A 26 -0.841 -1.936 -5.008 1.00 3.40 O ATOM 405 CB VAL A 26 1.618 -0.373 -3.516 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.436 -1.598 -2.599 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.127 -0.034 -3.438 1.00 8.12 C ATOM 0 H VAL A 26 1.741 1.386 -5.492 1.00 6.52 H new ATOM 0 HA VAL A 26 1.693 -1.476 -5.329 1.00 5.53 H new ATOM 0 HB VAL A 26 0.996 0.457 -3.182 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.794 -1.359 -1.597 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.380 -1.865 -2.553 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.005 -2.438 -2.997 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.411 0.123 -2.397 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.707 -0.859 -3.853 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.326 0.873 -4.009 1.00 8.12 H new ATOM 417 N LYS A 27 -1.126 0.257 -4.859 1.00 2.64 N ATOM 418 CA LYS A 27 -2.590 0.154 -4.933 1.00 4.14 C ATOM 419 C LYS A 27 -3.105 -0.445 -6.252 1.00 5.58 C ATOM 420 O LYS A 27 -4.107 -1.150 -6.273 1.00 4.11 O ATOM 421 CB LYS A 27 -3.256 1.502 -4.723 1.00 3.97 C ATOM 422 CG LYS A 27 -3.020 2.197 -3.367 1.00 7.45 C ATOM 423 CD LYS A 27 -3.616 3.619 -3.206 1.00 9.02 C ATOM 424 CE LYS A 27 -3.282 4.200 -1.882 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.673 5.604 -1.840 1.00 15.47 N ATOM 0 H LYS A 27 -0.779 1.209 -4.739 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.858 -0.530 -4.128 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.916 2.174 -5.511 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.330 1.373 -4.855 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.433 1.563 -2.582 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.945 2.256 -3.196 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.235 4.266 -3.996 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.699 3.577 -3.324 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.794 3.648 -1.094 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.212 4.106 -1.694 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.191 6.075 -1.048 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.405 6.066 -2.732 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.702 5.674 -1.710 1.00 15.47 H new ATOM 439 N ALA A 28 -2.306 -0.291 -7.321 1.00 6.61 N ATOM 440 CA ALA A 28 -2.497 -1.002 -8.571 1.00 7.74 C ATOM 441 C ALA A 28 -2.364 -2.497 -8.410 1.00 9.17 C ATOM 442 O ALA A 28 -3.146 -3.280 -8.964 1.00 11.45 O ATOM 443 CB ALA A 28 -1.550 -0.450 -9.559 1.00 7.68 C ATOM 0 H ALA A 28 -1.505 0.340 -7.329 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.517 -0.853 -8.925 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -1.673 -0.968 -10.510 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.747 0.613 -9.697 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.530 -0.587 -9.201 1.00 7.68 H new ATOM 449 N LYS A 29 -1.305 -2.969 -7.678 1.00 8.96 N ATOM 450 CA LYS A 29 -0.993 -4.336 -7.430 1.00 7.90 C ATOM 451 C LYS A 29 -2.061 -4.924 -6.515 1.00 6.92 C ATOM 452 O LYS A 29 -2.477 -6.046 -6.694 1.00 6.87 O ATOM 453 CB LYS A 29 0.440 -4.493 -6.801 1.00 10.28 C ATOM 454 CG LYS A 29 1.593 -4.380 -7.898 1.00 14.94 C ATOM 455 CD LYS A 29 1.439 -5.460 -8.984 1.00 19.69 C ATOM 456 CE LYS A 29 2.537 -5.556 -10.065 1.00 22.63 C ATOM 457 NZ LYS A 29 3.885 -5.456 -9.566 1.00 24.98 N ATOM 0 H LYS A 29 -0.636 -2.336 -7.240 1.00 8.96 H new ATOM 0 HA LYS A 29 -0.983 -4.879 -8.375 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.588 -3.726 -6.040 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.511 -5.458 -6.299 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.565 -3.392 -8.358 1.00 14.94 H new ATOM 0 HG3 LYS A 29 2.566 -4.480 -7.418 1.00 14.94 H new ATOM 0 HD2 LYS A 29 1.373 -6.428 -8.487 1.00 19.69 H new ATOM 0 HD3 LYS A 29 0.487 -5.295 -9.488 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.428 -6.505 -10.590 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.376 -4.765 -10.798 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.537 -5.918 -10.232 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.145 -4.454 -9.466 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.948 -5.924 -8.639 1.00 24.98 H new ATOM 471 N ILE A 30 -2.500 -4.128 -5.505 1.00 4.57 N ATOM 472 CA ILE A 30 -3.637 -4.559 -4.656 1.00 5.58 C ATOM 473 C ILE A 30 -4.917 -4.711 -5.473 1.00 7.26 C ATOM 474 O ILE A 30 -5.652 -5.638 -5.278 1.00 9.46 O ATOM 475 CB ILE A 30 -3.801 -3.567 -3.491 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.537 -3.723 -2.612 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.127 -3.891 -2.733 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.658 -2.838 -1.353 1.00 2.00 C ATOM 0 H ILE A 30 -2.101 -3.220 -5.266 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.426 -5.545 -4.242 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.882 -2.529 -3.814 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.412 -4.766 -2.323 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.651 -3.441 -3.181 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.253 -3.193 -1.905 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.970 -3.797 -3.418 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.086 -4.909 -2.346 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.764 -2.954 -0.740 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.762 -1.794 -1.650 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.534 -3.140 -0.779 1.00 2.00 H new ATOM 490 N GLN A 31 -5.232 -3.885 -6.490 1.00 7.06 N ATOM 491 CA GLN A 31 -6.356 -4.109 -7.392 1.00 8.67 C ATOM 492 C GLN A 31 -6.184 -5.343 -8.226 1.00 10.90 C ATOM 493 O GLN A 31 -7.148 -6.148 -8.310 1.00 9.63 O ATOM 494 CB GLN A 31 -6.379 -2.909 -8.318 1.00 9.12 C ATOM 495 CG GLN A 31 -7.357 -3.051 -9.543 1.00 10.76 C ATOM 496 CD GLN A 31 -7.623 -1.734 -10.235 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.642 -1.149 -10.781 1.00 14.48 O ATOM 498 NE2 GLN A 31 -8.863 -1.239 -10.197 1.00 14.76 N ATOM 0 H GLN A 31 -4.703 -3.039 -6.702 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.272 -4.238 -6.815 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.662 -2.027 -7.743 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.370 -2.735 -8.692 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -6.934 -3.754 -10.260 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.302 -3.474 -9.201 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.608 -1.764 -9.740 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.065 -0.336 -10.626 1.00 14.76 H new ATOM 507 N ASP A 32 -5.005 -5.591 -8.707 1.00 10.93 N ATOM 508 CA ASP A 32 -4.591 -6.832 -9.359 1.00 14.01 C ATOM 509 C ASP A 32 -4.952 -8.070 -8.537 1.00 14.04 C ATOM 510 O ASP A 32 -5.720 -8.900 -9.057 1.00 13.39 O ATOM 511 CB ASP A 32 -3.088 -6.783 -9.640 1.00 18.01 C ATOM 512 CG ASP A 32 -2.657 -7.965 -10.486 1.00 24.33 C ATOM 513 OD1 ASP A 32 -2.886 -7.963 -11.724 1.00 25.17 O ATOM 514 OD2 ASP A 32 -1.922 -8.864 -10.049 1.00 26.29 O ATOM 0 H ASP A 32 -4.251 -4.906 -8.661 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.136 -6.916 -10.299 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -2.840 -5.854 -10.153 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.538 -6.784 -8.699 1.00 18.01 H new ATOM 519 N LYS A 33 -4.605 -8.137 -7.258 1.00 14.22 N ATOM 520 CA LYS A 33 -4.831 -9.362 -6.562 1.00 14.00 C ATOM 521 C LYS A 33 -6.193 -9.450 -5.871 1.00 12.37 C ATOM 522 O LYS A 33 -6.878 -10.442 -5.947 1.00 12.17 O ATOM 523 CB LYS A 33 -3.743 -9.516 -5.510 1.00 18.62 C ATOM 524 CG LYS A 33 -3.669 -10.901 -4.790 1.00 24.00 C ATOM 525 CD LYS A 33 -2.525 -10.911 -3.764 1.00 27.61 C ATOM 526 CE LYS A 33 -2.461 -12.104 -2.808 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.783 -13.267 -3.492 1.00 30.06 N ATOM 0 H LYS A 33 -4.185 -7.383 -6.714 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.812 -10.157 -7.307 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -2.780 -9.324 -5.983 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -3.886 -8.744 -4.754 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -4.615 -11.110 -4.291 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -3.515 -11.692 -5.524 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.582 -10.861 -4.308 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.597 -10.002 -3.167 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.914 -11.831 -1.906 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -3.466 -12.388 -2.497 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -1.741 -14.076 -2.840 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -2.322 -13.533 -4.340 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.818 -12.993 -3.767 1.00 30.06 H new ATOM 541 N GLU A 34 -6.719 -8.348 -5.249 1.00 10.11 N ATOM 542 CA GLU A 34 -7.872 -8.405 -4.315 1.00 10.07 C ATOM 543 C GLU A 34 -9.046 -7.644 -4.770 1.00 9.32 C ATOM 544 O GLU A 34 -10.145 -7.647 -4.198 1.00 11.61 O ATOM 545 CB GLU A 34 -7.504 -7.685 -2.966 1.00 14.77 C ATOM 546 CG GLU A 34 -6.355 -8.376 -2.087 1.00 18.75 C ATOM 547 CD GLU A 34 -6.715 -9.633 -1.437 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.622 -9.590 -0.525 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.116 -10.670 -1.743 1.00 25.19 O ATOM 0 H GLU A 34 -6.352 -7.406 -5.385 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.095 -9.469 -4.230 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.194 -6.665 -3.195 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.406 -7.615 -2.358 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.493 -8.556 -2.729 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.039 -7.670 -1.319 1.00 18.75 H new ATOM 556 N GLY A 35 -8.874 -7.005 -5.929 1.00 7.22 N ATOM 557 CA GLY A 35 -10.001 -6.334 -6.636 1.00 6.29 C ATOM 558 C GLY A 35 -10.346 -5.008 -6.151 1.00 6.93 C ATOM 559 O GLY A 35 -11.247 -4.384 -6.699 1.00 7.41 O ATOM 0 H GLY A 35 -7.976 -6.930 -6.407 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -9.750 -6.260 -7.694 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -10.883 -6.970 -6.561 1.00 6.29 H new ATOM 563 N ILE A 36 -9.624 -4.463 -5.187 1.00 5.86 N ATOM 564 CA ILE A 36 -10.033 -3.183 -4.594 1.00 6.07 C ATOM 565 C ILE A 36 -9.669 -2.040 -5.523 1.00 6.36 C ATOM 566 O ILE A 36 -8.499 -2.023 -5.898 1.00 6.18 O ATOM 567 CB ILE A 36 -9.398 -2.927 -3.272 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.450 -4.268 -2.448 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.011 -1.692 -2.667 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.614 -4.209 -1.172 1.00 9.49 C ATOM 0 H ILE A 36 -8.771 -4.867 -4.800 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.111 -3.244 -4.448 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.338 -2.678 -3.317 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.485 -4.491 -2.189 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.094 -5.087 -3.073 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.553 -1.496 -1.698 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.842 -0.841 -3.327 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.083 -1.844 -2.537 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.687 -5.160 -0.645 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.572 -4.015 -1.428 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.985 -3.409 -0.531 1.00 9.49 H new ATOM 582 N PRO A 37 -10.546 -1.094 -5.864 1.00 8.65 N ATOM 583 CA PRO A 37 -10.140 0.106 -6.617 1.00 9.18 C ATOM 584 C PRO A 37 -8.976 0.929 -5.970 1.00 9.85 C ATOM 585 O PRO A 37 -9.119 1.124 -4.740 1.00 8.51 O ATOM 586 CB PRO A 37 -11.358 0.942 -6.774 1.00 11.42 C ATOM 587 CG PRO A 37 -12.530 0.163 -6.173 1.00 9.27 C ATOM 588 CD PRO A 37 -11.986 -1.134 -5.531 1.00 8.33 C ATOM 0 HA PRO A 37 -9.729 -0.215 -7.574 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.234 1.899 -6.268 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.541 1.159 -7.826 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.042 0.769 -5.425 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.261 -0.076 -6.946 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.150 -1.150 -4.454 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.470 -2.020 -5.941 1.00 8.33 H new ATOM 596 N PRO A 38 -7.969 1.572 -6.620 1.00 8.71 N ATOM 597 CA PRO A 38 -6.995 2.489 -6.033 1.00 9.08 C ATOM 598 C PRO A 38 -7.640 3.648 -5.287 1.00 9.28 C ATOM 599 O PRO A 38 -7.111 4.087 -4.258 1.00 6.50 O ATOM 600 CB PRO A 38 -6.085 2.849 -7.186 1.00 10.31 C ATOM 601 CG PRO A 38 -6.008 1.537 -8.000 1.00 10.81 C ATOM 602 CD PRO A 38 -7.465 1.117 -7.923 1.00 12.00 C ATOM 0 HA PRO A 38 -6.411 2.044 -5.227 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.492 3.668 -7.780 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.101 3.166 -6.839 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.671 1.697 -9.024 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.335 0.805 -7.554 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.039 1.561 -8.736 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.561 0.035 -8.019 1.00 12.00 H new ATOM 610 N ASP A 39 -8.809 4.067 -5.807 1.00 11.20 N ATOM 611 CA ASP A 39 -9.546 5.194 -5.194 1.00 14.96 C ATOM 612 C ASP A 39 -10.003 5.002 -3.754 1.00 13.99 C ATOM 613 O ASP A 39 -10.163 5.882 -2.960 1.00 13.75 O ATOM 614 CB ASP A 39 -10.804 5.561 -6.076 1.00 24.16 C ATOM 615 CG ASP A 39 -10.379 6.401 -7.225 1.00 31.06 C ATOM 616 OD1 ASP A 39 -10.215 7.613 -7.027 1.00 34.22 O ATOM 617 OD2 ASP A 39 -10.322 5.850 -8.349 1.00 35.55 O ATOM 0 H ASP A 39 -9.256 3.657 -6.627 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.811 5.999 -5.161 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.286 4.652 -6.436 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.539 6.095 -5.474 1.00 24.16 H new ATOM 622 N GLN A 40 -10.249 3.725 -3.397 1.00 11.60 N ATOM 623 CA GLN A 40 -10.729 3.339 -2.125 1.00 10.76 C ATOM 624 C GLN A 40 -9.618 2.968 -1.152 1.00 8.01 C ATOM 625 O GLN A 40 -9.939 2.612 0.006 1.00 8.96 O ATOM 626 CB GLN A 40 -11.819 2.231 -2.310 1.00 11.14 C ATOM 627 CG GLN A 40 -13.103 2.945 -2.891 1.00 14.85 C ATOM 628 CD GLN A 40 -14.317 2.179 -2.351 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.897 1.408 -3.124 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.603 2.355 -1.057 1.00 18.16 N ATOM 0 H GLN A 40 -10.104 2.938 -4.029 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.200 4.197 -1.645 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.469 1.454 -2.989 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.043 1.747 -1.360 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.137 3.990 -2.583 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.092 2.934 -3.981 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.063 3.018 -0.501 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.361 1.826 -0.626 1.00 18.16 H new ATOM 639 N GLN A 41 -8.339 3.193 -1.564 1.00 6.52 N ATOM 640 CA GLN A 41 -7.367 2.607 -0.574 1.00 3.87 C ATOM 641 C GLN A 41 -6.581 3.735 0.169 1.00 4.79 C ATOM 642 O GLN A 41 -6.052 4.656 -0.477 1.00 6.34 O ATOM 643 CB GLN A 41 -6.342 1.771 -1.420 1.00 4.20 C ATOM 644 CG GLN A 41 -6.974 0.544 -2.038 1.00 3.20 C ATOM 645 CD GLN A 41 -5.860 -0.163 -2.820 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.756 -0.401 -2.388 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.356 -0.522 -4.051 1.00 7.13 N ATOM 0 H GLN A 41 -7.993 3.672 -2.395 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.894 2.010 0.170 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.927 2.399 -2.208 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.511 1.467 -0.783 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.386 -0.110 -1.270 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.797 0.820 -2.697 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.308 -0.266 -4.311 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.772 -1.044 -4.704 1.00 7.13 H new ATOM 656 N ARG A 42 -6.395 3.555 1.456 1.00 5.73 N ATOM 657 CA ARG A 42 -5.355 4.269 2.192 1.00 6.97 C ATOM 658 C ARG A 42 -4.334 3.356 2.785 1.00 7.15 C ATOM 659 O ARG A 42 -4.666 2.404 3.476 1.00 7.33 O ATOM 660 CB ARG A 42 -6.092 5.067 3.242 1.00 13.23 C ATOM 661 CG ARG A 42 -6.671 6.398 2.799 1.00 21.27 C ATOM 662 CD ARG A 42 -7.287 7.131 3.951 1.00 26.14 C ATOM 663 NE ARG A 42 -7.425 8.541 3.487 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.928 9.476 4.264 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.551 9.141 5.414 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.835 10.778 3.960 1.00 36.39 N ATOM 0 H ARG A 42 -6.950 2.917 2.026 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.775 4.913 1.530 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.905 4.453 3.628 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.410 5.251 4.072 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.886 7.009 2.354 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.422 6.232 2.027 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.256 6.707 4.215 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.658 7.068 4.839 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.122 8.787 2.544 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.633 8.160 5.683 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.940 9.868 6.014 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.363 11.069 3.104 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.236 11.477 4.585 1.00 36.39 H new ATOM 680 N LEU A 43 -3.081 3.624 2.571 1.00 4.65 N ATOM 681 CA LEU A 43 -1.968 2.691 2.909 1.00 3.51 C ATOM 682 C LEU A 43 -1.156 3.360 3.976 1.00 5.56 C ATOM 683 O LEU A 43 -0.773 4.500 3.917 1.00 4.19 O ATOM 684 CB LEU A 43 -1.083 2.298 1.733 1.00 3.74 C ATOM 685 CG LEU A 43 -1.821 1.472 0.701 1.00 6.32 C ATOM 686 CD1 LEU A 43 -1.002 1.031 -0.464 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.395 0.159 1.306 1.00 6.41 C ATOM 0 H LEU A 43 -2.765 4.499 2.153 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.404 1.749 3.241 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.692 3.199 1.260 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.226 1.733 2.100 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.596 2.161 0.366 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.622 0.447 -1.144 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.613 1.905 -0.987 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -0.171 0.418 -0.114 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.916 -0.402 0.530 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.580 -0.445 1.705 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.092 0.402 2.108 1.00 6.41 H new ATOM 699 N ILE A 44 -0.876 2.644 5.097 1.00 4.58 N ATOM 700 CA ILE A 44 -0.144 3.121 6.239 1.00 5.55 C ATOM 701 C ILE A 44 1.177 2.297 6.477 1.00 5.46 C ATOM 702 O ILE A 44 1.201 1.061 6.370 1.00 6.04 O ATOM 703 CB ILE A 44 -1.142 3.101 7.446 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.575 3.595 7.022 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.557 3.824 8.662 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.379 4.058 8.166 1.00 13.90 C ATOM 0 H ILE A 44 -1.181 1.677 5.207 1.00 4.58 H new ATOM 0 HA ILE A 44 0.217 4.139 6.089 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.283 2.068 7.764 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.476 4.406 6.301 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.100 2.783 6.519 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.273 3.793 9.483 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.367 3.333 8.968 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.348 4.862 8.402 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.357 4.387 7.814 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.505 3.241 8.877 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.871 4.889 8.655 1.00 13.90 H new ATOM 718 N PHE A 45 2.301 2.965 6.817 1.00 6.75 N ATOM 719 CA PHE A 45 3.577 2.268 7.183 1.00 4.70 C ATOM 720 C PHE A 45 4.254 3.130 8.226 1.00 6.34 C ATOM 721 O PHE A 45 4.331 4.344 8.103 1.00 5.45 O ATOM 722 CB PHE A 45 4.485 2.090 5.903 1.00 5.51 C ATOM 723 CG PHE A 45 5.904 1.742 6.093 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.479 0.500 6.163 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.781 2.873 6.022 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.900 0.353 6.254 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.157 2.742 6.066 1.00 6.64 C ATOM 728 CZ PHE A 45 8.720 1.481 6.190 1.00 6.84 C ATOM 0 H PHE A 45 2.362 3.983 6.849 1.00 6.75 H new ATOM 0 HA PHE A 45 3.391 1.269 7.579 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.034 1.317 5.281 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.444 3.020 5.335 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.852 -0.379 6.149 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.353 3.860 5.931 1.00 5.87 H new ATOM 0 HE1 PHE A 45 8.336 -0.628 6.372 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.789 3.616 6.004 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.793 1.371 6.237 1.00 6.84 H new ATOM 738 N ALA A 46 4.732 2.453 9.327 1.00 6.53 N ATOM 739 CA ALA A 46 5.350 3.152 10.462 1.00 7.15 C ATOM 740 C ALA A 46 4.700 4.440 10.979 1.00 9.00 C ATOM 741 O ALA A 46 5.362 5.461 11.157 1.00 11.15 O ATOM 742 CB ALA A 46 6.873 3.200 10.367 1.00 8.99 C ATOM 0 H ALA A 46 4.692 1.439 9.431 1.00 6.53 H new ATOM 0 HA ALA A 46 5.095 2.492 11.291 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.275 3.728 11.232 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.268 2.184 10.346 1.00 8.99 H new ATOM 0 HB3 ALA A 46 7.164 3.722 9.456 1.00 8.99 H new ATOM 748 N GLY A 47 3.393 4.316 11.345 1.00 9.35 N ATOM 749 CA GLY A 47 2.434 5.284 11.913 1.00 11.68 C ATOM 750 C GLY A 47 1.993 6.375 10.974 1.00 11.14 C ATOM 751 O GLY A 47 1.263 7.293 11.353 1.00 13.93 O ATOM 0 H GLY A 47 2.936 3.411 11.229 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.552 4.741 12.253 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.884 5.744 12.793 1.00 11.68 H new ATOM 755 N LYS A 48 2.386 6.243 9.707 1.00 10.47 N ATOM 756 CA LYS A 48 2.105 7.371 8.813 1.00 8.82 C ATOM 757 C LYS A 48 1.366 6.784 7.611 1.00 7.68 C ATOM 758 O LYS A 48 1.615 5.661 7.105 1.00 6.47 O ATOM 759 CB LYS A 48 3.451 7.862 8.320 1.00 9.74 C ATOM 760 CG LYS A 48 4.290 8.509 9.432 1.00 14.14 C ATOM 761 CD LYS A 48 5.655 8.981 8.954 1.00 16.32 C ATOM 762 CE LYS A 48 6.732 7.918 8.725 1.00 20.04 C ATOM 763 NZ LYS A 48 7.114 7.143 9.894 1.00 23.92 N ATOM 0 H LYS A 48 2.861 5.438 9.298 1.00 10.47 H new ATOM 0 HA LYS A 48 1.534 8.165 9.294 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.004 7.025 7.893 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.298 8.585 7.519 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.743 9.357 9.844 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.424 7.792 10.242 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.514 9.524 8.019 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.038 9.695 9.683 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.380 7.231 7.956 1.00 20.04 H new ATOM 0 HE3 LYS A 48 7.622 8.408 8.331 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.038 6.696 9.727 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.177 7.770 10.721 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.401 6.407 10.071 1.00 23.92 H new ATOM 777 N GLN A 49 0.455 7.629 7.056 1.00 8.89 N ATOM 778 CA GLN A 49 -0.260 7.410 5.823 1.00 7.18 C ATOM 779 C GLN A 49 0.679 7.831 4.773 1.00 8.23 C ATOM 780 O GLN A 49 1.394 8.826 4.887 1.00 9.70 O ATOM 781 CB GLN A 49 -1.629 8.024 5.713 1.00 11.67 C ATOM 782 CG GLN A 49 -2.538 7.733 6.962 1.00 15.82 C ATOM 783 CD GLN A 49 -3.914 8.328 6.819 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.955 7.666 7.024 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.943 9.649 6.532 1.00 20.67 N ATOM 0 H GLN A 49 0.206 8.515 7.497 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.539 6.360 5.739 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.528 9.102 5.588 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -2.120 7.644 4.817 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.623 6.656 7.103 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.062 8.135 7.856 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.072 10.155 6.371 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.836 10.139 6.477 1.00 20.67 H new ATOM 794 N LEU A 50 0.658 7.035 3.641 1.00 6.51 N ATOM 795 CA LEU A 50 1.610 7.146 2.653 1.00 7.41 C ATOM 796 C LEU A 50 1.011 7.836 1.421 1.00 8.27 C ATOM 797 O LEU A 50 -0.110 7.514 1.035 1.00 8.34 O ATOM 798 CB LEU A 50 2.234 5.818 2.202 1.00 7.13 C ATOM 799 CG LEU A 50 2.740 4.921 3.343 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.123 3.540 2.798 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.985 5.566 4.073 1.00 9.11 C ATOM 0 H LEU A 50 -0.050 6.323 3.462 1.00 6.51 H new ATOM 0 HA LEU A 50 2.411 7.734 3.102 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.495 5.264 1.624 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.066 6.033 1.532 1.00 7.13 H new ATOM 0 HG LEU A 50 1.933 4.817 4.068 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.480 2.913 3.615 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.251 3.075 2.338 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.911 3.649 2.053 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.318 4.907 4.875 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.795 5.705 3.357 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.701 6.532 4.492 1.00 9.11 H new ATOM 813 N GLU A 51 1.730 8.771 0.851 1.00 9.43 N ATOM 814 CA GLU A 51 1.230 9.686 -0.181 1.00 11.90 C ATOM 815 C GLU A 51 1.354 9.142 -1.601 1.00 11.49 C ATOM 816 O GLU A 51 2.388 8.726 -2.052 1.00 9.88 O ATOM 817 CB GLU A 51 1.910 11.049 -0.197 1.00 16.56 C ATOM 818 CG GLU A 51 1.707 11.737 1.169 1.00 26.06 C ATOM 819 CD GLU A 51 2.281 13.129 1.253 1.00 29.86 C ATOM 820 OE1 GLU A 51 3.056 13.485 0.341 1.00 33.44 O ATOM 821 OE2 GLU A 51 2.033 13.855 2.236 1.00 32.13 O ATOM 0 H GLU A 51 2.709 8.932 1.089 1.00 9.43 H new ATOM 0 HA GLU A 51 0.183 9.789 0.106 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.974 10.935 -0.405 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.494 11.666 -0.993 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.640 11.783 1.385 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.163 11.121 1.944 1.00 26.06 H new ATOM 828 N ASP A 52 0.243 9.235 -2.380 1.00 12.71 N ATOM 829 CA ASP A 52 0.030 8.531 -3.654 1.00 16.56 C ATOM 830 C ASP A 52 1.190 8.650 -4.712 1.00 15.83 C ATOM 831 O ASP A 52 1.710 7.700 -5.317 1.00 17.21 O ATOM 832 CB ASP A 52 -1.296 8.937 -4.313 1.00 21.05 C ATOM 833 CG ASP A 52 -2.484 8.622 -3.516 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.877 7.466 -3.347 1.00 25.82 O ATOM 835 OD2 ASP A 52 -3.034 9.575 -2.896 1.00 28.37 O ATOM 0 H ASP A 52 -0.549 9.824 -2.122 1.00 12.71 H new ATOM 0 HA ASP A 52 0.007 7.484 -3.353 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.278 10.009 -4.509 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.377 8.437 -5.278 1.00 21.05 H new ATOM 840 N GLY A 53 1.713 9.860 -4.947 1.00 15.00 N ATOM 841 CA GLY A 53 2.709 10.105 -5.984 1.00 11.77 C ATOM 842 C GLY A 53 4.182 9.923 -5.517 1.00 11.10 C ATOM 843 O GLY A 53 5.133 10.077 -6.234 1.00 11.25 O ATOM 0 H GLY A 53 1.454 10.694 -4.420 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.520 9.431 -6.819 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.583 11.120 -6.359 1.00 11.77 H new ATOM 847 N ARG A 54 4.373 9.595 -4.228 1.00 8.53 N ATOM 848 CA ARG A 54 5.653 9.256 -3.716 1.00 9.05 C ATOM 849 C ARG A 54 6.062 7.791 -3.957 1.00 8.96 C ATOM 850 O ARG A 54 5.280 6.843 -3.969 1.00 11.60 O ATOM 851 CB ARG A 54 5.761 9.462 -2.162 1.00 7.97 C ATOM 852 CG ARG A 54 5.837 10.976 -1.826 1.00 9.62 C ATOM 853 CD ARG A 54 5.919 11.301 -0.341 1.00 12.20 C ATOM 854 NE ARG A 54 5.762 12.784 -0.189 1.00 18.23 N ATOM 855 CZ ARG A 54 6.856 13.602 0.037 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.105 13.125 -0.023 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.669 14.879 0.310 1.00 23.38 N ATOM 0 H ARG A 54 3.625 9.566 -3.535 1.00 8.53 H new ATOM 0 HA ARG A 54 6.311 9.931 -4.263 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.898 9.015 -1.668 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.646 8.953 -1.781 1.00 7.97 H new ATOM 0 HG2 ARG A 54 6.709 11.400 -2.324 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.959 11.470 -2.243 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.138 10.776 0.209 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.874 10.974 0.070 1.00 12.20 H new ATOM 0 HE ARG A 54 4.832 13.198 -0.253 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.265 12.141 -0.239 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.897 13.745 0.147 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.723 15.258 0.354 1.00 23.38 H new ATOM 0 HH22 ARG A 54 7.470 15.487 0.478 1.00 23.38 H new ATOM 871 N THR A 55 7.423 7.561 -4.173 1.00 9.05 N ATOM 872 CA THR A 55 7.893 6.192 -4.335 1.00 9.03 C ATOM 873 C THR A 55 8.138 5.425 -3.095 1.00 8.15 C ATOM 874 O THR A 55 8.487 6.028 -2.077 1.00 5.91 O ATOM 875 CB THR A 55 9.127 6.070 -5.224 1.00 11.15 C ATOM 876 OG1 THR A 55 10.240 6.792 -4.766 1.00 11.95 O ATOM 877 CG2 THR A 55 8.740 6.613 -6.555 1.00 11.71 C ATOM 0 H THR A 55 8.141 8.284 -4.230 1.00 9.05 H new ATOM 0 HA THR A 55 7.029 5.740 -4.822 1.00 9.03 H new ATOM 0 HB THR A 55 9.428 5.023 -5.240 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.998 6.183 -4.646 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.590 6.550 -7.235 1.00 11.71 H new ATOM 0 HG22 THR A 55 7.910 6.033 -6.957 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.437 7.655 -6.449 1.00 11.71 H new ATOM 885 N LEU A 56 8.114 4.077 -3.123 1.00 6.91 N ATOM 886 CA LEU A 56 8.463 3.207 -2.030 1.00 8.29 C ATOM 887 C LEU A 56 9.881 3.449 -1.495 1.00 8.05 C ATOM 888 O LEU A 56 10.185 3.351 -0.268 1.00 10.17 O ATOM 889 CB LEU A 56 8.490 1.746 -2.518 1.00 6.60 C ATOM 890 CG LEU A 56 7.073 1.138 -2.746 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.075 -0.255 -3.451 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.314 1.029 -1.457 1.00 8.64 C ATOM 0 H LEU A 56 7.835 3.561 -3.957 1.00 6.91 H new ATOM 0 HA LEU A 56 7.720 3.405 -1.257 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.053 1.693 -3.450 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.024 1.138 -1.788 1.00 6.60 H new ATOM 0 HG LEU A 56 6.581 1.838 -3.421 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.049 -0.604 -3.570 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.544 -0.166 -4.431 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.633 -0.969 -2.845 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.330 0.602 -1.649 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.860 0.386 -0.766 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.200 2.020 -1.017 1.00 8.64 H new ATOM 904 N SER A 57 10.827 3.869 -2.372 1.00 8.92 N ATOM 905 CA SER A 57 12.148 4.345 -2.016 1.00 9.00 C ATOM 906 C SER A 57 12.155 5.700 -1.378 1.00 9.44 C ATOM 907 O SER A 57 13.035 5.993 -0.587 1.00 10.91 O ATOM 908 CB SER A 57 13.101 4.443 -3.304 1.00 10.32 C ATOM 909 OG SER A 57 12.513 5.204 -4.369 1.00 13.59 O ATOM 0 H SER A 57 10.665 3.878 -3.379 1.00 8.92 H new ATOM 0 HA SER A 57 12.510 3.609 -1.298 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.048 4.899 -3.017 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.327 3.438 -3.662 1.00 10.32 H new ATOM 0 HG SER A 57 13.131 5.236 -5.129 1.00 13.59 H new ATOM 915 N ASP A 58 11.107 6.556 -1.611 1.00 9.11 N ATOM 916 CA ASP A 58 11.036 7.817 -0.912 1.00 7.91 C ATOM 917 C ASP A 58 10.646 7.513 0.540 1.00 9.12 C ATOM 918 O ASP A 58 11.029 8.224 1.463 1.00 8.61 O ATOM 919 CB ASP A 58 10.151 8.838 -1.681 1.00 8.41 C ATOM 920 CG ASP A 58 10.219 10.292 -1.315 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.262 10.888 -1.712 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.314 10.900 -0.692 1.00 11.70 O ATOM 0 H ASP A 58 10.341 6.376 -2.260 1.00 9.11 H new ATOM 0 HA ASP A 58 11.996 8.332 -0.872 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.399 8.755 -2.739 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.114 8.521 -1.571 1.00 8.41 H new ATOM 927 N TYR A 59 9.892 6.463 0.780 1.00 7.97 N ATOM 928 CA TYR A 59 9.651 6.172 2.202 1.00 8.45 C ATOM 929 C TYR A 59 10.599 5.088 2.802 1.00 10.98 C ATOM 930 O TYR A 59 10.383 4.687 3.929 1.00 12.95 O ATOM 931 CB TYR A 59 8.169 5.609 2.389 1.00 7.94 C ATOM 932 CG TYR A 59 7.218 6.743 2.172 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.067 7.670 3.195 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.361 6.823 1.079 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.024 8.612 3.222 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.332 7.740 1.074 1.00 6.52 C ATOM 937 CZ TYR A 59 5.216 8.645 2.109 1.00 6.76 C ATOM 938 OH TYR A 59 4.171 9.621 2.163 1.00 7.63 O ATOM 0 H TYR A 59 9.465 5.841 0.094 1.00 7.97 H new ATOM 0 HA TYR A 59 9.825 7.116 2.718 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.973 4.805 1.679 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.043 5.190 3.387 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.782 7.667 4.005 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.502 6.166 0.234 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.867 9.269 4.064 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.619 7.750 0.263 1.00 6.52 H new ATOM 0 HH TYR A 59 4.462 10.382 2.707 1.00 7.63 H new ATOM 948 N ASN A 60 11.614 4.626 2.034 1.00 12.38 N ATOM 949 CA ASN A 60 12.524 3.586 2.354 1.00 13.94 C ATOM 950 C ASN A 60 11.924 2.256 2.751 1.00 14.16 C ATOM 951 O ASN A 60 12.224 1.573 3.676 1.00 14.26 O ATOM 952 CB ASN A 60 13.673 4.112 3.269 1.00 19.23 C ATOM 953 CG ASN A 60 14.409 5.242 2.631 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.252 5.014 1.727 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.061 6.498 3.048 1.00 24.09 N ATOM 0 H ASN A 60 11.802 5.024 1.114 1.00 12.38 H new ATOM 0 HA ASN A 60 12.982 3.297 1.408 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.259 4.439 4.223 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.368 3.300 3.485 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.494 7.316 2.619 1.00 24.09 H new ATOM 0 HD22 ASN A 60 13.369 6.616 3.788 1.00 24.09 H new ATOM 962 N ILE A 61 10.944 1.806 1.926 1.00 11.08 N ATOM 963 CA ILE A 61 10.211 0.586 2.201 1.00 11.78 C ATOM 964 C ILE A 61 10.974 -0.524 1.408 1.00 13.74 C ATOM 965 O ILE A 61 10.898 -0.673 0.200 1.00 14.60 O ATOM 966 CB ILE A 61 8.777 0.677 1.765 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.998 1.718 2.660 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.137 -0.719 1.691 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.738 2.270 1.954 1.00 11.42 C ATOM 0 H ILE A 61 10.658 2.283 1.071 1.00 11.08 H new ATOM 0 HA ILE A 61 10.169 0.378 3.270 1.00 11.78 H new ATOM 0 HB ILE A 61 8.720 1.065 0.748 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.708 1.243 3.597 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.662 2.545 2.913 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.098 -0.627 1.373 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.683 -1.332 0.974 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.175 -1.189 2.674 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.236 2.982 2.609 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.028 2.770 1.030 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.060 1.448 1.724 1.00 11.42 H new ATOM 981 N GLN A 62 11.752 -1.290 2.142 1.00 13.97 N ATOM 982 CA GLN A 62 12.684 -2.314 1.584 1.00 15.52 C ATOM 983 C GLN A 62 11.966 -3.622 1.526 1.00 13.94 C ATOM 984 O GLN A 62 10.830 -3.754 1.887 1.00 12.15 O ATOM 985 CB GLN A 62 13.960 -2.419 2.431 1.00 19.53 C ATOM 986 CG GLN A 62 14.873 -1.193 2.475 1.00 26.38 C ATOM 987 CD GLN A 62 15.978 -1.271 3.469 1.00 30.61 C ATOM 988 OE1 GLN A 62 17.090 -1.605 2.977 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.704 -0.943 4.741 1.00 32.71 N ATOM 0 H GLN A 62 11.774 -1.238 3.160 1.00 13.97 H new ATOM 0 HA GLN A 62 12.994 -2.022 0.581 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.668 -2.659 3.453 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.543 -3.261 2.060 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.304 -1.043 1.485 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.267 -0.314 2.695 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.753 -0.690 5.009 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.447 -0.947 5.440 1.00 32.71 H new ATOM 998 N LYS A 63 12.625 -4.634 0.989 1.00 11.73 N ATOM 999 CA LYS A 63 12.298 -6.010 0.943 1.00 11.97 C ATOM 1000 C LYS A 63 11.646 -6.607 2.185 1.00 10.41 C ATOM 1001 O LYS A 63 12.146 -6.432 3.318 1.00 9.59 O ATOM 1002 CB LYS A 63 13.398 -7.028 0.489 1.00 13.73 C ATOM 1003 CG LYS A 63 14.552 -7.249 1.462 1.00 16.98 C ATOM 1004 CD LYS A 63 15.671 -8.068 0.836 1.00 20.19 C ATOM 1005 CE LYS A 63 16.822 -8.490 1.741 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.718 -9.594 1.180 1.00 25.97 N ATOM 0 H LYS A 63 13.515 -4.464 0.520 1.00 11.73 H new ATOM 0 HA LYS A 63 11.569 -5.910 0.139 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.919 -7.989 0.301 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.811 -6.686 -0.460 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.944 -6.285 1.785 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.184 -7.758 2.353 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.231 -8.969 0.409 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.087 -7.493 0.008 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.438 -7.615 1.951 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.411 -8.826 2.693 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.470 -9.812 1.865 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.150 -10.447 1.006 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 18.145 -9.274 0.287 1.00 25.97 H new ATOM 1020 N GLU A 64 10.471 -7.256 2.053 1.00 10.04 N ATOM 1021 CA GLU A 64 9.719 -8.057 2.960 1.00 10.94 C ATOM 1022 C GLU A 64 9.130 -7.203 4.060 1.00 9.74 C ATOM 1023 O GLU A 64 8.702 -7.663 5.082 1.00 9.42 O ATOM 1024 CB GLU A 64 10.541 -9.385 3.445 1.00 18.31 C ATOM 1025 CG GLU A 64 10.982 -10.407 2.326 1.00 24.16 C ATOM 1026 CD GLU A 64 11.802 -11.519 2.926 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.242 -12.339 3.641 1.00 31.72 O ATOM 1028 OE2 GLU A 64 13.078 -11.541 2.730 1.00 32.61 O ATOM 0 H GLU A 64 9.980 -7.201 1.160 1.00 10.04 H new ATOM 0 HA GLU A 64 8.859 -8.480 2.440 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.436 -9.055 3.973 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.924 -9.920 4.167 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.101 -10.820 1.834 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.562 -9.891 1.561 1.00 24.16 H new ATOM 1035 N SER A 65 9.018 -5.862 3.877 1.00 6.85 N ATOM 1036 CA SER A 65 8.345 -4.895 4.713 1.00 6.90 C ATOM 1037 C SER A 65 6.878 -5.187 4.956 1.00 4.72 C ATOM 1038 O SER A 65 6.208 -5.873 4.202 1.00 3.91 O ATOM 1039 CB SER A 65 8.459 -3.415 4.249 1.00 7.28 C ATOM 1040 OG SER A 65 9.840 -2.993 4.236 1.00 10.56 O ATOM 0 H SER A 65 9.441 -5.415 3.064 1.00 6.85 H new ATOM 0 HA SER A 65 8.902 -5.011 5.643 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.030 -3.306 3.253 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.883 -2.773 4.916 1.00 7.28 H new ATOM 0 HG SER A 65 10.271 -3.309 3.414 1.00 10.56 H new ATOM 1046 N THR A 66 6.380 -4.784 6.180 1.00 4.48 N ATOM 1047 CA THR A 66 4.988 -4.889 6.517 1.00 3.80 C ATOM 1048 C THR A 66 4.385 -3.509 6.420 1.00 4.60 C ATOM 1049 O THR A 66 4.770 -2.662 7.216 1.00 5.33 O ATOM 1050 CB THR A 66 4.767 -5.332 7.971 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.170 -6.643 8.151 1.00 2.15 O ATOM 1052 CG2 THR A 66 3.280 -5.265 8.398 1.00 3.40 C ATOM 0 H THR A 66 6.958 -4.388 6.921 1.00 4.48 H new ATOM 0 HA THR A 66 4.543 -5.619 5.841 1.00 3.80 H new ATOM 0 HB THR A 66 5.355 -4.642 8.577 1.00 2.85 H new ATOM 0 HG1 THR A 66 5.023 -6.905 9.084 1.00 2.15 H new ATOM 0 HG21 THR A 66 3.184 -5.589 9.434 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.920 -4.240 8.304 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.688 -5.918 7.757 1.00 3.40 H new ATOM 1060 N LEU A 67 3.370 -3.333 5.545 1.00 4.17 N ATOM 1061 CA LEU A 67 2.650 -2.143 5.453 1.00 3.85 C ATOM 1062 C LEU A 67 1.204 -2.403 5.763 1.00 3.80 C ATOM 1063 O LEU A 67 0.820 -3.561 5.838 1.00 5.54 O ATOM 1064 CB LEU A 67 2.775 -1.458 4.034 1.00 7.18 C ATOM 1065 CG LEU A 67 4.094 -1.504 3.310 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.211 -2.737 2.329 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.343 -0.180 2.634 1.00 11.66 C ATOM 0 H LEU A 67 3.060 -4.054 4.893 1.00 4.17 H new ATOM 0 HA LEU A 67 3.077 -1.453 6.180 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.028 -1.912 3.383 1.00 7.18 H new ATOM 0 HB3 LEU A 67 2.501 -0.409 4.151 1.00 7.18 H new ATOM 0 HG LEU A 67 4.886 -1.664 4.042 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.182 -2.718 1.835 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.110 -3.663 2.895 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.422 -2.682 1.579 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.298 -0.213 2.110 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.544 0.020 1.920 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.367 0.612 3.383 1.00 11.66 H new ATOM 1079 N HIS A 68 0.341 -1.480 6.062 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.052 -1.727 6.412 1.00 4.17 C ATOM 1081 C HIS A 68 -1.998 -1.091 5.427 1.00 5.32 C ATOM 1082 O HIS A 68 -1.682 -0.049 4.878 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.380 -1.275 7.840 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.135 -1.433 8.797 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.756 -0.434 8.986 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.344 -2.553 9.420 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.732 -0.998 9.781 1.00 14.75 C ATOM 1088 NE2 HIS A 68 1.515 -2.250 10.063 1.00 16.30 N ATOM 0 H HIS A 68 0.584 -0.489 6.073 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.191 -2.807 6.367 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.701 -0.234 7.828 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.214 -1.862 8.226 1.00 5.57 H new ATOM 0 HD1 HIS A 68 0.716 0.519 8.624 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -0.128 -3.525 9.407 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.594 -0.453 10.136 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.187 -1.723 5.139 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.213 -1.211 4.302 1.00 3.97 C ATOM 1098 C LEU A 69 -5.478 -0.896 5.033 1.00 5.07 C ATOM 1099 O LEU A 69 -6.064 -1.674 5.836 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.654 -2.122 3.140 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.927 -1.825 2.268 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.909 -0.545 1.448 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.287 -3.007 1.367 1.00 9.96 C ATOM 0 H LEU A 69 -3.418 -2.639 5.524 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.720 -0.320 3.912 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.811 -2.178 2.451 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.790 -3.119 3.560 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.698 -1.667 3.022 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.842 -0.456 0.892 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.800 0.312 2.113 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -5.072 -0.572 0.750 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.172 -2.761 0.781 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.455 -3.220 0.696 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.491 -3.884 1.981 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.997 0.348 4.891 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.231 0.817 5.440 1.00 6.26 C ATOM 1117 C VAL A 70 -8.117 1.314 4.271 1.00 9.22 C ATOM 1118 O VAL A 70 -7.647 1.887 3.314 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.860 2.043 6.318 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.170 2.801 6.763 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.908 1.615 7.486 1.00 8.54 C ATOM 0 H VAL A 70 -5.515 1.069 4.354 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.754 0.045 6.005 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.285 2.768 5.742 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.902 3.660 7.379 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.711 3.142 5.880 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.803 2.126 7.338 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.659 2.487 8.090 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.407 0.873 8.109 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.995 1.187 7.073 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.435 1.155 4.378 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.234 1.503 3.202 1.00 16.06 C ATOM 1133 C LEU A 71 -10.969 2.823 3.434 1.00 18.09 C ATOM 1134 O LEU A 71 -11.375 3.175 4.534 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.334 0.406 3.019 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.836 -1.017 2.610 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.950 -2.020 2.575 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.022 -1.078 1.276 1.00 19.57 C ATOM 0 H LEU A 71 -9.942 0.816 5.195 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.575 1.581 2.337 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.888 0.318 3.954 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.038 0.752 2.263 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.137 -1.279 3.404 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.554 -2.993 2.286 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.406 -2.092 3.563 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.701 -1.704 1.851 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.722 -2.107 1.080 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.642 -0.718 0.455 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.134 -0.451 1.362 1.00 19.57 H new