USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 THR OG1 : rot 127:sc= 0.0368 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.0271 USER MOD Set 2.1: A 6 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00221) USER MOD Set 2.2: A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -176:sc= 2.36 (180deg=2.22) USER MOD Single : A 2 GLN : amide:sc=-0.00264 X(o=-0.0026,f=0.19) USER MOD Single : A 7 THR OG1 : rot 81:sc= 0.549 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 164:sc= 1.23 (180deg=1.06) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00502 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -163:sc= 1.21 (180deg=1.08) USER MOD Single : A 29 LYS NZ :NH3+ -132:sc= 1.21 (180deg=-0.274) USER MOD Single : A 31 GLN : amide:sc= -0.848 K(o=-0.85,f=-0.28) USER MOD Single : A 33 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00795) USER MOD Single : A 40 GLN : amide:sc= -0.401 X(o=-0.4,f=-0.5) USER MOD Single : A 41 GLN : amide:sc= 1.38 K(o=1.4,f=-2.1!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot 80:sc=-0.00371 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=-0.017) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 50:sc= 1.26 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.431 K(o=0.43,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.174 -7.599 -4.993 1.00 9.67 N ATOM 2 CA MET A 1 11.182 -7.458 -3.514 1.00 10.38 C ATOM 3 C MET A 1 9.842 -7.865 -2.827 1.00 9.62 C ATOM 4 O MET A 1 8.794 -7.440 -3.317 1.00 9.62 O ATOM 5 CB MET A 1 11.667 -6.010 -3.244 1.00 13.77 C ATOM 6 CG MET A 1 11.668 -5.514 -1.733 1.00 16.29 C ATOM 7 SD MET A 1 12.189 -3.892 -1.262 1.00 17.17 S ATOM 8 CE MET A 1 10.678 -2.935 -1.454 1.00 16.11 C ATOM 0 H1 MET A 1 12.118 -7.375 -5.368 1.00 9.67 H new ATOM 0 H2 MET A 1 10.923 -8.576 -5.247 1.00 9.67 H new ATOM 0 H3 MET A 1 10.475 -6.945 -5.400 1.00 9.67 H new ATOM 0 HA MET A 1 11.861 -8.170 -3.045 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.682 -5.916 -3.631 1.00 13.77 H new ATOM 0 HB3 MET A 1 11.041 -5.331 -3.822 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.648 -5.632 -1.366 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.290 -6.215 -1.176 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.870 -1.895 -1.189 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.342 -2.989 -2.489 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.905 -3.340 -0.800 1.00 16.11 H new ATOM 20 N GLN A 2 9.916 -8.505 -1.658 1.00 9.27 N ATOM 21 CA GLN A 2 8.729 -8.933 -1.037 1.00 9.07 C ATOM 22 C GLN A 2 8.312 -7.940 0.087 1.00 8.72 C ATOM 23 O GLN A 2 9.084 -7.667 0.963 1.00 8.22 O ATOM 24 CB GLN A 2 8.904 -10.348 -0.564 1.00 14.46 C ATOM 25 CG GLN A 2 7.592 -11.015 0.009 1.00 17.01 C ATOM 26 CD GLN A 2 7.826 -12.492 0.338 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.867 -12.953 1.469 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.086 -13.266 -0.733 1.00 19.49 N ATOM 0 H GLN A 2 10.778 -8.720 -1.157 1.00 9.27 H new ATOM 0 HA GLN A 2 7.902 -8.933 -1.747 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.271 -10.952 -1.394 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.673 -10.367 0.208 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.272 -10.485 0.906 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.786 -10.924 -0.719 1.00 17.01 H new ATOM 0 HE21 GLN A 2 8.048 -12.868 -1.671 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.321 -14.250 -0.606 1.00 19.49 H new ATOM 37 N ILE A 3 7.008 -7.527 0.051 1.00 5.87 N ATOM 38 CA ILE A 3 6.371 -6.799 1.180 1.00 5.07 C ATOM 39 C ILE A 3 5.008 -7.439 1.529 1.00 4.01 C ATOM 40 O ILE A 3 4.456 -8.277 0.782 1.00 4.61 O ATOM 41 CB ILE A 3 6.051 -5.265 0.870 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.451 -5.170 -0.565 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.357 -4.520 0.950 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.820 -3.783 -0.894 1.00 10.83 C ATOM 0 H ILE A 3 6.388 -7.687 -0.743 1.00 5.87 H new ATOM 0 HA ILE A 3 7.098 -6.862 1.990 1.00 5.07 H new ATOM 0 HB ILE A 3 5.336 -4.841 1.575 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.235 -5.383 -1.291 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.690 -5.942 -0.682 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.186 -3.463 0.744 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.779 -4.632 1.949 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.053 -4.925 0.215 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.424 -3.795 -1.909 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.012 -3.575 -0.192 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.582 -3.008 -0.811 1.00 10.83 H new ATOM 56 N PHE A 4 4.361 -7.146 2.733 1.00 4.55 N ATOM 57 CA PHE A 4 3.134 -7.709 3.208 1.00 4.68 C ATOM 58 C PHE A 4 2.274 -6.529 3.420 1.00 5.30 C ATOM 59 O PHE A 4 2.776 -5.572 3.929 1.00 5.58 O ATOM 60 CB PHE A 4 3.293 -8.539 4.551 1.00 4.83 C ATOM 61 CG PHE A 4 4.397 -9.525 4.481 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.445 -10.472 3.481 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.432 -9.518 5.423 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.521 -11.410 3.398 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.521 -10.477 5.360 1.00 10.61 C ATOM 66 CZ PHE A 4 6.556 -11.303 4.245 1.00 8.90 C ATOM 0 H PHE A 4 4.748 -6.469 3.390 1.00 4.55 H new ATOM 0 HA PHE A 4 2.730 -8.431 2.499 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.474 -7.853 5.379 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.359 -9.058 4.766 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.655 -10.506 2.746 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.421 -8.783 6.214 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.501 -12.198 2.660 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.265 -10.544 6.140 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.448 -11.880 4.052 1.00 8.90 H new ATOM 76 N VAL A 5 1.028 -6.632 2.910 1.00 4.44 N ATOM 77 CA VAL A 5 0.044 -5.632 3.000 1.00 3.87 C ATOM 78 C VAL A 5 -1.059 -6.260 3.885 1.00 4.93 C ATOM 79 O VAL A 5 -1.603 -7.323 3.594 1.00 6.84 O ATOM 80 CB VAL A 5 -0.427 -5.160 1.654 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.563 -4.153 1.830 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.761 -4.370 1.046 1.00 9.13 C ATOM 0 H VAL A 5 0.708 -7.463 2.412 1.00 4.44 H new ATOM 0 HA VAL A 5 0.419 -4.710 3.445 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.758 -6.001 1.044 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.902 -3.813 0.852 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.391 -4.627 2.357 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.207 -3.300 2.407 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.483 -3.997 0.060 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.010 -3.530 1.695 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.626 -5.027 0.955 1.00 9.13 H new ATOM 92 N LYS A 6 -1.379 -5.591 5.006 1.00 6.04 N ATOM 93 CA LYS A 6 -2.171 -6.227 6.084 1.00 6.12 C ATOM 94 C LYS A 6 -3.373 -5.464 6.572 1.00 6.57 C ATOM 95 O LYS A 6 -3.236 -4.250 6.855 1.00 5.76 O ATOM 96 CB LYS A 6 -1.111 -6.464 7.271 1.00 7.45 C ATOM 97 CG LYS A 6 -1.573 -7.391 8.362 1.00 11.12 C ATOM 98 CD LYS A 6 -0.464 -7.623 9.421 1.00 14.54 C ATOM 99 CE LYS A 6 -0.852 -8.286 10.728 1.00 18.84 C ATOM 100 NZ LYS A 6 -1.317 -9.633 10.416 1.00 20.55 N ATOM 0 H LYS A 6 -1.109 -4.625 5.192 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.627 -7.139 5.698 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.191 -6.862 6.842 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -0.864 -5.500 7.715 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.457 -6.974 8.845 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -1.868 -8.346 7.928 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.317 -8.228 8.959 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.020 -6.656 9.657 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.000 -8.322 11.407 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.635 -7.717 11.229 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.576 -10.123 11.296 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -2.148 -9.578 9.793 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.559 -10.160 9.937 1.00 20.55 H new ATOM 114 N THR A 7 -4.552 -6.090 6.761 1.00 7.41 N ATOM 115 CA THR A 7 -5.777 -5.489 7.211 1.00 7.48 C ATOM 116 C THR A 7 -6.371 -6.290 8.291 1.00 8.75 C ATOM 117 O THR A 7 -6.089 -7.485 8.473 1.00 8.58 O ATOM 118 CB THR A 7 -6.760 -5.182 6.058 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.758 -4.248 6.501 1.00 11.78 O ATOM 120 CG2 THR A 7 -7.561 -6.426 5.674 1.00 9.17 C ATOM 0 H THR A 7 -4.657 -7.089 6.587 1.00 7.41 H new ATOM 0 HA THR A 7 -5.537 -4.510 7.626 1.00 7.48 H new ATOM 0 HB THR A 7 -6.159 -4.808 5.229 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.392 -3.340 6.472 1.00 11.78 H new ATOM 0 HG21 THR A 7 -8.245 -6.182 4.861 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.879 -7.213 5.351 1.00 9.17 H new ATOM 0 HG23 THR A 7 -8.131 -6.772 6.536 1.00 9.17 H new ATOM 128 N LEU A 8 -7.176 -5.629 9.140 1.00 9.84 N ATOM 129 CA LEU A 8 -7.602 -6.004 10.483 1.00 14.15 C ATOM 130 C LEU A 8 -8.347 -7.360 10.471 1.00 17.37 C ATOM 131 O LEU A 8 -8.008 -8.203 11.311 1.00 17.01 O ATOM 132 CB LEU A 8 -8.507 -4.974 11.178 1.00 16.63 C ATOM 133 CG LEU A 8 -7.998 -3.509 11.199 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.984 -2.598 12.001 1.00 19.31 C ATOM 135 CD2 LEU A 8 -6.598 -3.354 11.782 1.00 18.59 C ATOM 0 H LEU A 8 -7.579 -4.732 8.868 1.00 9.84 H new ATOM 0 HA LEU A 8 -6.674 -6.065 11.052 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.481 -4.990 10.688 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -8.663 -5.296 12.208 1.00 16.63 H new ATOM 0 HG LEU A 8 -7.950 -3.201 10.155 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -8.611 -1.574 12.005 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.967 -2.624 11.531 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.062 -2.960 13.026 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -6.310 -2.303 11.763 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -6.590 -3.714 12.811 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -5.891 -3.934 11.189 1.00 18.59 H new ATOM 147 N THR A 9 -9.338 -7.575 9.615 1.00 18.33 N ATOM 148 CA THR A 9 -10.232 -8.746 9.686 1.00 19.24 C ATOM 149 C THR A 9 -9.729 -10.034 9.141 1.00 19.48 C ATOM 150 O THR A 9 -10.351 -10.682 8.335 1.00 23.14 O ATOM 151 CB THR A 9 -11.552 -8.320 9.039 1.00 18.97 C ATOM 152 OG1 THR A 9 -11.359 -7.967 7.650 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.262 -7.071 9.741 1.00 19.70 C ATOM 0 H THR A 9 -9.553 -6.943 8.844 1.00 18.33 H new ATOM 0 HA THR A 9 -10.335 -9.005 10.740 1.00 19.24 H new ATOM 0 HB THR A 9 -12.196 -9.192 9.154 1.00 18.97 H new ATOM 0 HG1 THR A 9 -12.217 -7.700 7.258 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.189 -6.838 9.218 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.483 -7.315 10.780 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.598 -6.207 9.704 1.00 19.70 H new ATOM 161 N GLY A 10 -8.486 -10.446 9.553 1.00 19.43 N ATOM 162 CA GLY A 10 -7.958 -11.783 9.230 1.00 18.74 C ATOM 163 C GLY A 10 -7.317 -11.925 7.887 1.00 17.62 C ATOM 164 O GLY A 10 -7.383 -13.042 7.329 1.00 19.74 O ATOM 0 H GLY A 10 -7.851 -9.867 10.102 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -7.227 -12.057 9.991 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -8.775 -12.501 9.299 1.00 18.74 H new ATOM 168 N LYS A 11 -6.714 -10.852 7.397 1.00 13.56 N ATOM 169 CA LYS A 11 -6.043 -10.894 6.080 1.00 11.91 C ATOM 170 C LYS A 11 -4.681 -10.193 5.839 1.00 10.18 C ATOM 171 O LYS A 11 -4.452 -9.024 6.089 1.00 9.10 O ATOM 172 CB LYS A 11 -7.058 -10.295 5.006 1.00 13.43 C ATOM 173 CG LYS A 11 -6.705 -10.428 3.511 1.00 16.69 C ATOM 174 CD LYS A 11 -7.985 -10.415 2.662 1.00 17.92 C ATOM 175 CE LYS A 11 -7.834 -10.526 1.196 1.00 20.81 C ATOM 176 NZ LYS A 11 -9.119 -10.162 0.587 1.00 21.93 N ATOM 0 H LYS A 11 -6.668 -9.950 7.872 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.782 -11.949 6.004 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -8.026 -10.771 5.162 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.185 -9.235 5.224 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -6.051 -9.609 3.210 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.156 -11.354 3.340 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.619 -11.235 2.998 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.521 -9.490 2.876 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -7.042 -9.866 0.842 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.552 -11.541 0.916 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.981 -9.966 -0.425 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.791 -10.948 0.699 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -9.497 -9.314 1.055 1.00 21.93 H new ATOM 190 N THR A 12 -3.726 -10.969 5.335 1.00 9.63 N ATOM 191 CA THR A 12 -2.380 -10.461 5.042 1.00 9.85 C ATOM 192 C THR A 12 -2.092 -10.856 3.564 1.00 11.66 C ATOM 193 O THR A 12 -2.221 -12.040 3.297 1.00 12.33 O ATOM 194 CB THR A 12 -1.262 -11.025 5.889 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.603 -10.861 7.257 1.00 10.91 O ATOM 196 CG2 THR A 12 -0.020 -10.185 5.776 1.00 9.63 C ATOM 0 H THR A 12 -3.856 -11.957 5.118 1.00 9.63 H new ATOM 0 HA THR A 12 -2.389 -9.391 5.250 1.00 9.85 H new ATOM 0 HB THR A 12 -1.111 -12.055 5.566 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.887 -11.224 7.819 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.767 -10.614 6.396 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.309 -10.160 4.737 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.235 -9.171 6.113 1.00 9.63 H new ATOM 204 N ILE A 13 -1.756 -9.917 2.690 1.00 10.42 N ATOM 205 CA ILE A 13 -1.500 -10.211 1.250 1.00 11.84 C ATOM 206 C ILE A 13 -0.012 -9.958 0.972 1.00 10.55 C ATOM 207 O ILE A 13 0.586 -9.062 1.556 1.00 11.92 O ATOM 208 CB ILE A 13 -2.416 -9.634 0.116 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.271 -8.094 0.034 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.912 -10.016 0.363 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.174 -7.462 -1.047 1.00 16.46 C ATOM 0 H ILE A 13 -1.649 -8.933 2.936 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.805 -11.254 1.163 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.097 -10.070 -0.831 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.515 -7.659 1.003 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.231 -7.843 -0.176 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.529 -9.605 -0.436 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -4.013 -11.101 0.378 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.238 -9.608 1.320 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.028 -6.382 -1.057 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.914 -7.872 -2.023 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.218 -7.685 -0.825 1.00 16.46 H new ATOM 223 N THR A 14 0.586 -10.761 0.110 1.00 9.39 N ATOM 224 CA THR A 14 2.004 -10.710 -0.131 1.00 9.63 C ATOM 225 C THR A 14 2.177 -10.179 -1.462 1.00 11.20 C ATOM 226 O THR A 14 1.509 -10.602 -2.442 1.00 11.63 O ATOM 227 CB THR A 14 2.713 -12.107 -0.148 1.00 10.38 C ATOM 228 OG1 THR A 14 2.607 -12.746 1.141 1.00 16.30 O ATOM 229 CG2 THR A 14 4.183 -12.208 -0.566 1.00 11.66 C ATOM 0 H THR A 14 0.095 -11.466 -0.440 1.00 9.39 H new ATOM 0 HA THR A 14 2.439 -10.120 0.676 1.00 9.63 H new ATOM 0 HB THR A 14 2.161 -12.594 -0.952 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.054 -13.618 1.112 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.504 -13.248 -0.518 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.298 -11.840 -1.585 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.795 -11.608 0.107 1.00 11.66 H new ATOM 237 N LEU A 15 3.067 -9.142 -1.551 1.00 8.29 N ATOM 238 CA LEU A 15 3.254 -8.410 -2.813 1.00 9.03 C ATOM 239 C LEU A 15 4.673 -8.469 -3.236 1.00 8.59 C ATOM 240 O LEU A 15 5.546 -8.118 -2.374 1.00 7.79 O ATOM 241 CB LEU A 15 2.777 -6.902 -2.878 1.00 11.08 C ATOM 242 CG LEU A 15 1.268 -6.643 -2.470 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.988 -5.138 -2.404 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.162 -7.335 -3.363 1.00 15.27 C ATOM 0 H LEU A 15 3.645 -8.813 -0.777 1.00 8.29 H new ATOM 0 HA LEU A 15 2.581 -8.938 -3.489 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.418 -6.309 -2.226 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.928 -6.535 -3.893 1.00 11.08 H new ATOM 0 HG LEU A 15 1.180 -7.120 -1.494 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.052 -4.973 -2.123 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.642 -4.679 -1.662 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.175 -4.690 -3.380 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.826 -7.080 -2.981 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.254 -6.986 -4.392 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.295 -8.416 -3.333 1.00 15.27 H new ATOM 256 N GLU A 16 4.926 -8.748 -4.543 1.00 11.04 N ATOM 257 CA GLU A 16 6.252 -8.625 -5.167 1.00 11.50 C ATOM 258 C GLU A 16 6.247 -7.318 -5.854 1.00 10.13 C ATOM 259 O GLU A 16 5.361 -7.064 -6.706 1.00 9.83 O ATOM 260 CB GLU A 16 6.462 -9.696 -6.272 1.00 17.22 C ATOM 261 CG GLU A 16 7.885 -9.785 -6.792 1.00 23.33 C ATOM 262 CD GLU A 16 8.797 -10.350 -5.731 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.445 -11.471 -5.221 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.856 -9.754 -5.461 1.00 28.90 O ATOM 0 H GLU A 16 4.204 -9.066 -5.189 1.00 11.04 H new ATOM 0 HA GLU A 16 7.027 -8.738 -4.409 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.170 -10.670 -5.878 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.796 -9.476 -7.106 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.916 -10.415 -7.681 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.233 -8.796 -7.091 1.00 23.33 H new ATOM 271 N VAL A 17 7.182 -6.426 -5.513 1.00 8.99 N ATOM 272 CA VAL A 17 7.232 -5.024 -5.943 1.00 8.85 C ATOM 273 C VAL A 17 8.652 -4.729 -6.142 1.00 8.04 C ATOM 274 O VAL A 17 9.454 -5.566 -5.715 1.00 8.99 O ATOM 275 CB VAL A 17 6.501 -4.079 -4.981 1.00 9.78 C ATOM 276 CG1 VAL A 17 4.995 -4.496 -4.863 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.199 -4.075 -3.626 1.00 10.54 C ATOM 0 H VAL A 17 7.961 -6.672 -4.902 1.00 8.99 H new ATOM 0 HA VAL A 17 6.687 -4.861 -6.873 1.00 8.85 H new ATOM 0 HB VAL A 17 6.532 -3.062 -5.371 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.483 -3.820 -4.178 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.525 -4.443 -5.845 1.00 12.05 H new ATOM 0 HG13 VAL A 17 4.928 -5.516 -4.484 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.674 -3.402 -2.948 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.195 -5.083 -3.211 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.228 -3.737 -3.748 1.00 10.54 H new ATOM 287 N GLU A 18 9.072 -3.601 -6.714 1.00 7.29 N ATOM 288 CA GLU A 18 10.422 -3.164 -6.703 1.00 7.08 C ATOM 289 C GLU A 18 10.546 -1.986 -5.709 1.00 6.45 C ATOM 290 O GLU A 18 9.564 -1.309 -5.370 1.00 5.28 O ATOM 291 CB GLU A 18 10.947 -2.820 -8.059 1.00 10.28 C ATOM 292 CG GLU A 18 10.811 -3.945 -9.116 1.00 12.65 C ATOM 293 CD GLU A 18 11.196 -3.627 -10.526 1.00 14.15 C ATOM 294 OE1 GLU A 18 11.135 -2.411 -10.854 1.00 14.33 O ATOM 295 OE2 GLU A 18 11.555 -4.499 -11.365 1.00 18.17 O ATOM 0 H GLU A 18 8.445 -2.964 -7.206 1.00 7.29 H new ATOM 0 HA GLU A 18 11.051 -3.991 -6.374 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.423 -1.935 -8.422 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.000 -2.552 -7.968 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.416 -4.790 -8.786 1.00 12.65 H new ATOM 0 HG3 GLU A 18 9.773 -4.278 -9.119 1.00 12.65 H new ATOM 302 N PRO A 19 11.690 -1.562 -5.229 1.00 7.24 N ATOM 303 CA PRO A 19 11.800 -0.509 -4.231 1.00 7.07 C ATOM 304 C PRO A 19 11.687 0.882 -4.977 1.00 6.65 C ATOM 305 O PRO A 19 11.388 1.902 -4.360 1.00 6.37 O ATOM 306 CB PRO A 19 13.270 -0.722 -3.734 1.00 7.61 C ATOM 307 CG PRO A 19 14.045 -1.311 -4.892 1.00 8.16 C ATOM 308 CD PRO A 19 13.005 -2.272 -5.398 1.00 7.49 C ATOM 0 HA PRO A 19 11.053 -0.527 -3.438 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.711 0.223 -3.415 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.294 -1.391 -2.874 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.327 -0.564 -5.635 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.962 -1.809 -4.577 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.182 -2.528 -6.443 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.024 -3.204 -4.834 1.00 7.49 H new ATOM 316 N SER A 20 11.766 0.912 -6.306 1.00 6.80 N ATOM 317 CA SER A 20 11.624 2.086 -7.136 1.00 6.28 C ATOM 318 C SER A 20 10.170 2.189 -7.676 1.00 8.45 C ATOM 319 O SER A 20 9.903 3.161 -8.382 1.00 7.26 O ATOM 320 CB SER A 20 12.673 2.102 -8.286 1.00 8.57 C ATOM 321 OG SER A 20 14.071 2.214 -7.888 1.00 11.13 O ATOM 0 H SER A 20 11.940 0.069 -6.853 1.00 6.80 H new ATOM 0 HA SER A 20 11.819 2.967 -6.524 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.556 1.188 -8.868 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.439 2.934 -8.950 1.00 8.57 H new ATOM 0 HG SER A 20 14.639 2.213 -8.686 1.00 11.13 H new ATOM 327 N ASP A 21 9.227 1.283 -7.383 1.00 7.50 N ATOM 328 CA ASP A 21 7.790 1.368 -7.688 1.00 7.70 C ATOM 329 C ASP A 21 7.172 2.458 -6.839 1.00 7.08 C ATOM 330 O ASP A 21 7.501 2.586 -5.666 1.00 8.11 O ATOM 331 CB ASP A 21 7.020 0.026 -7.525 1.00 11.00 C ATOM 332 CG ASP A 21 7.571 -0.958 -8.555 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.067 -0.515 -9.621 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.386 -2.192 -8.376 1.00 18.03 O ATOM 0 H ASP A 21 9.461 0.417 -6.897 1.00 7.50 H new ATOM 0 HA ASP A 21 7.701 1.611 -8.747 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.147 -0.367 -6.516 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.951 0.178 -7.676 1.00 11.00 H new ATOM 339 N THR A 22 6.339 3.305 -7.471 1.00 5.37 N ATOM 340 CA THR A 22 5.411 4.206 -6.796 1.00 6.01 C ATOM 341 C THR A 22 4.231 3.578 -6.033 1.00 8.01 C ATOM 342 O THR A 22 3.714 2.540 -6.337 1.00 8.11 O ATOM 343 CB THR A 22 4.971 5.402 -7.653 1.00 8.92 C ATOM 344 OG1 THR A 22 4.065 4.958 -8.668 1.00 10.22 O ATOM 345 CG2 THR A 22 6.143 6.108 -8.361 1.00 9.65 C ATOM 0 H THR A 22 6.298 3.377 -8.488 1.00 5.37 H new ATOM 0 HA THR A 22 6.047 4.583 -5.995 1.00 6.01 H new ATOM 0 HB THR A 22 4.506 6.110 -6.967 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.784 5.723 -9.213 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.763 6.943 -8.949 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.847 6.479 -7.617 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.649 5.402 -9.019 1.00 9.65 H new ATOM 353 N ILE A 23 3.788 4.301 -4.928 1.00 8.32 N ATOM 354 CA ILE A 23 2.716 3.835 -4.112 1.00 9.92 C ATOM 355 C ILE A 23 1.433 3.661 -4.919 1.00 10.01 C ATOM 356 O ILE A 23 0.758 2.681 -4.765 1.00 8.71 O ATOM 357 CB ILE A 23 2.471 4.765 -2.924 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.614 4.887 -1.915 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.109 4.498 -2.193 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.928 3.660 -1.133 1.00 12.30 C ATOM 0 H ILE A 23 4.188 5.191 -4.632 1.00 8.32 H new ATOM 0 HA ILE A 23 3.012 2.859 -3.727 1.00 9.92 H new ATOM 0 HB ILE A 23 2.416 5.739 -3.410 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.513 5.193 -2.450 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.371 5.687 -1.216 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.000 5.193 -1.361 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.286 4.639 -2.894 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.093 3.475 -1.816 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.753 3.864 -0.451 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.051 3.359 -0.561 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.210 2.857 -1.814 1.00 12.30 H new ATOM 372 N GLU A 24 1.220 4.554 -5.916 1.00 9.54 N ATOM 373 CA GLU A 24 0.187 4.470 -6.920 1.00 11.81 C ATOM 374 C GLU A 24 0.247 3.187 -7.767 1.00 11.14 C ATOM 375 O GLU A 24 -0.748 2.486 -7.927 1.00 10.62 O ATOM 376 CB GLU A 24 0.417 5.659 -7.889 1.00 19.24 C ATOM 377 CG GLU A 24 -0.570 5.758 -9.050 1.00 27.76 C ATOM 378 CD GLU A 24 -0.220 7.004 -9.852 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.592 7.010 -10.815 1.00 36.51 O ATOM 380 OE2 GLU A 24 -0.818 8.073 -9.489 1.00 34.80 O ATOM 0 H GLU A 24 1.803 5.383 -6.027 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.776 4.480 -6.409 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.373 6.586 -7.317 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.425 5.584 -8.297 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.511 4.870 -9.679 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.593 5.818 -8.678 1.00 27.76 H new ATOM 387 N ASN A 25 1.475 2.846 -8.235 1.00 9.43 N ATOM 388 CA ASN A 25 1.833 1.500 -8.781 1.00 10.96 C ATOM 389 C ASN A 25 1.457 0.319 -7.850 1.00 9.68 C ATOM 390 O ASN A 25 0.887 -0.632 -8.249 1.00 9.33 O ATOM 391 CB ASN A 25 3.355 1.495 -9.251 1.00 16.78 C ATOM 392 CG ASN A 25 3.647 0.353 -10.182 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.971 -0.686 -9.692 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.656 0.532 -11.491 1.00 24.70 N ATOM 0 H ASN A 25 2.257 3.501 -8.246 1.00 9.43 H new ATOM 0 HA ASN A 25 1.212 1.323 -9.660 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.585 2.437 -9.748 1.00 16.78 H new ATOM 0 HB3 ASN A 25 4.005 1.428 -8.378 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.944 -0.228 -12.108 1.00 24.70 H new ATOM 0 HD22 ASN A 25 3.374 1.430 -11.885 1.00 24.70 H new ATOM 401 N VAL A 26 1.818 0.403 -6.564 1.00 6.52 N ATOM 402 CA VAL A 26 1.415 -0.635 -5.605 1.00 5.53 C ATOM 403 C VAL A 26 -0.126 -0.772 -5.399 1.00 4.42 C ATOM 404 O VAL A 26 -0.696 -1.839 -5.385 1.00 3.40 O ATOM 405 CB VAL A 26 2.211 -0.553 -4.309 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.997 -1.803 -3.480 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.765 -0.379 -4.636 1.00 8.12 C ATOM 0 H VAL A 26 2.376 1.160 -6.169 1.00 6.52 H new ATOM 0 HA VAL A 26 1.684 -1.583 -6.071 1.00 5.53 H new ATOM 0 HB VAL A 26 1.865 0.310 -3.739 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.572 -1.730 -2.557 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.938 -1.904 -3.241 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.327 -2.675 -4.045 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.328 -0.321 -3.705 1.00 8.12 H new ATOM 0 HG22 VAL A 26 4.112 -1.233 -5.218 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.916 0.536 -5.209 1.00 8.12 H new ATOM 417 N LYS A 27 -0.801 0.347 -5.220 1.00 2.64 N ATOM 418 CA LYS A 27 -2.231 0.330 -5.008 1.00 4.14 C ATOM 419 C LYS A 27 -2.922 -0.232 -6.285 1.00 5.58 C ATOM 420 O LYS A 27 -3.968 -0.826 -6.092 1.00 4.11 O ATOM 421 CB LYS A 27 -2.826 1.735 -4.751 1.00 3.97 C ATOM 422 CG LYS A 27 -2.513 2.305 -3.378 1.00 7.45 C ATOM 423 CD LYS A 27 -3.170 3.629 -3.267 1.00 9.02 C ATOM 424 CE LYS A 27 -3.227 4.231 -1.849 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.725 5.665 -1.950 1.00 15.47 N ATOM 0 H LYS A 27 -0.381 1.277 -5.218 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.408 -0.286 -4.126 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.450 2.420 -5.510 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.908 1.686 -4.873 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.873 1.635 -2.597 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.436 2.402 -3.243 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.647 4.329 -3.918 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.188 3.542 -3.646 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.891 3.644 -1.215 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.240 4.205 -1.387 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.502 6.173 -1.070 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.260 6.138 -2.751 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.754 5.665 -2.098 1.00 15.47 H new ATOM 439 N ALA A 28 -2.310 -0.121 -7.479 1.00 6.61 N ATOM 440 CA ALA A 28 -2.787 -0.767 -8.727 1.00 7.74 C ATOM 441 C ALA A 28 -2.696 -2.278 -8.598 1.00 9.17 C ATOM 442 O ALA A 28 -3.581 -3.006 -9.048 1.00 11.45 O ATOM 443 CB ALA A 28 -2.052 -0.367 -10.014 1.00 7.68 C ATOM 0 H ALA A 28 -1.459 0.426 -7.611 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.812 -0.411 -8.831 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.485 -0.900 -10.861 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.152 0.707 -10.172 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.996 -0.623 -9.925 1.00 7.68 H new ATOM 449 N LYS A 29 -1.617 -2.792 -7.974 1.00 8.96 N ATOM 450 CA LYS A 29 -1.382 -4.218 -7.846 1.00 7.90 C ATOM 451 C LYS A 29 -2.307 -4.849 -6.851 1.00 6.92 C ATOM 452 O LYS A 29 -2.739 -5.975 -7.025 1.00 6.87 O ATOM 453 CB LYS A 29 0.049 -4.431 -7.383 1.00 10.28 C ATOM 454 CG LYS A 29 0.606 -5.864 -7.613 1.00 14.94 C ATOM 455 CD LYS A 29 2.095 -6.016 -7.514 1.00 19.69 C ATOM 456 CE LYS A 29 2.815 -5.385 -8.759 1.00 22.63 C ATOM 457 NZ LYS A 29 4.271 -5.710 -8.853 1.00 24.98 N ATOM 0 H LYS A 29 -0.891 -2.216 -7.548 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.561 -4.682 -8.816 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.692 -3.720 -7.901 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.109 -4.200 -6.319 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.144 -6.533 -6.887 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.292 -6.200 -8.601 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.452 -5.537 -6.603 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.351 -7.073 -7.440 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.318 -5.730 -9.666 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.697 -4.302 -8.723 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.810 -4.839 -9.034 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.590 -6.135 -7.959 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.427 -6.382 -9.631 1.00 24.98 H new ATOM 471 N ILE A 30 -2.662 -4.196 -5.772 1.00 4.57 N ATOM 472 CA ILE A 30 -3.646 -4.617 -4.778 1.00 5.58 C ATOM 473 C ILE A 30 -5.006 -4.676 -5.447 1.00 7.26 C ATOM 474 O ILE A 30 -5.691 -5.649 -5.256 1.00 9.46 O ATOM 475 CB ILE A 30 -3.644 -3.759 -3.527 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.183 -3.743 -3.003 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.674 -4.299 -2.505 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.021 -2.799 -1.843 1.00 2.00 C ATOM 0 H ILE A 30 -2.248 -3.293 -5.540 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.376 -5.609 -4.416 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.956 -2.733 -3.723 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -1.894 -4.749 -2.697 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.510 -3.449 -3.809 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.662 -3.674 -1.612 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.670 -4.281 -2.948 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.416 -5.323 -2.235 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -0.985 -2.815 -1.503 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.285 -1.789 -2.156 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.675 -3.109 -1.028 1.00 2.00 H new ATOM 490 N GLN A 31 -5.362 -3.657 -6.262 1.00 7.06 N ATOM 491 CA GLN A 31 -6.631 -3.684 -6.974 1.00 8.67 C ATOM 492 C GLN A 31 -6.693 -4.843 -7.998 1.00 10.90 C ATOM 493 O GLN A 31 -7.660 -5.524 -8.153 1.00 9.63 O ATOM 494 CB GLN A 31 -6.758 -2.342 -7.843 1.00 9.12 C ATOM 495 CG GLN A 31 -8.038 -2.271 -8.681 1.00 10.76 C ATOM 496 CD GLN A 31 -8.154 -0.984 -9.502 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.209 -0.301 -9.517 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.043 -0.712 -10.167 1.00 14.76 N ATOM 0 H GLN A 31 -4.792 -2.828 -6.432 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.418 -3.795 -6.228 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.724 -1.482 -7.174 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.896 -2.265 -8.505 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.071 -3.127 -9.354 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.901 -2.351 -8.020 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.237 -1.332 -10.088 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -6.993 0.118 -10.758 1.00 14.76 H new ATOM 507 N ASP A 32 -5.600 -5.099 -8.684 1.00 10.93 N ATOM 508 CA ASP A 32 -5.469 -6.193 -9.638 1.00 14.01 C ATOM 509 C ASP A 32 -5.577 -7.517 -8.894 1.00 14.04 C ATOM 510 O ASP A 32 -6.389 -8.351 -9.328 1.00 13.39 O ATOM 511 CB ASP A 32 -4.174 -6.042 -10.466 1.00 18.01 C ATOM 512 CG ASP A 32 -4.392 -6.752 -11.784 1.00 24.33 C ATOM 513 OD1 ASP A 32 -5.240 -6.254 -12.631 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.678 -7.768 -12.028 1.00 25.17 O ATOM 0 H ASP A 32 -4.752 -4.540 -8.595 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.281 -6.168 -10.365 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.945 -4.989 -10.631 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.326 -6.473 -9.934 1.00 18.01 H new ATOM 519 N LYS A 33 -4.924 -7.700 -7.726 1.00 14.22 N ATOM 520 CA LYS A 33 -5.134 -8.931 -6.972 1.00 14.00 C ATOM 521 C LYS A 33 -6.481 -9.084 -6.293 1.00 12.37 C ATOM 522 O LYS A 33 -7.158 -10.088 -6.405 1.00 12.17 O ATOM 523 CB LYS A 33 -4.122 -8.755 -5.784 1.00 18.62 C ATOM 524 CG LYS A 33 -3.439 -10.054 -5.417 1.00 24.00 C ATOM 525 CD LYS A 33 -2.697 -10.055 -4.077 1.00 27.61 C ATOM 526 CE LYS A 33 -1.659 -11.141 -3.909 1.00 27.64 C ATOM 527 NZ LYS A 33 -2.289 -12.459 -3.956 1.00 30.06 N ATOM 0 H LYS A 33 -4.275 -7.034 -7.307 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.035 -9.777 -7.652 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -3.369 -8.015 -6.057 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.650 -8.366 -4.914 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -4.189 -10.845 -5.398 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.730 -10.306 -6.205 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.210 -9.088 -3.951 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.430 -10.150 -3.276 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.909 -11.061 -4.696 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -1.140 -11.013 -2.959 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -1.571 -13.193 -3.788 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -3.024 -12.519 -3.222 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -2.721 -12.604 -4.891 1.00 30.06 H new ATOM 541 N GLU A 34 -6.942 -8.018 -5.578 1.00 10.11 N ATOM 542 CA GLU A 34 -8.012 -8.083 -4.608 1.00 10.07 C ATOM 543 C GLU A 34 -9.169 -7.107 -4.832 1.00 9.32 C ATOM 544 O GLU A 34 -10.068 -7.085 -4.006 1.00 11.61 O ATOM 545 CB GLU A 34 -7.407 -7.858 -3.150 1.00 14.77 C ATOM 546 CG GLU A 34 -6.479 -8.913 -2.482 1.00 18.75 C ATOM 547 CD GLU A 34 -7.086 -10.277 -2.338 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.290 -10.394 -1.916 1.00 25.19 O ATOM 549 OE2 GLU A 34 -6.446 -11.278 -2.763 1.00 21.95 O ATOM 0 H GLU A 34 -6.554 -7.080 -5.682 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.449 -9.075 -4.725 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -6.851 -6.921 -3.179 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.251 -7.707 -2.477 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.565 -8.997 -3.069 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.192 -8.552 -1.495 1.00 18.75 H new ATOM 556 N GLY A 35 -9.308 -6.371 -5.989 1.00 7.22 N ATOM 557 CA GLY A 35 -10.587 -5.744 -6.333 1.00 6.29 C ATOM 558 C GLY A 35 -10.917 -4.509 -5.628 1.00 6.93 C ATOM 559 O GLY A 35 -11.988 -3.914 -5.813 1.00 7.41 O ATOM 0 H GLY A 35 -8.560 -6.215 -6.665 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.589 -5.537 -7.403 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.382 -6.466 -6.147 1.00 6.29 H new ATOM 563 N ILE A 36 -10.048 -3.989 -4.768 1.00 5.86 N ATOM 564 CA ILE A 36 -10.269 -2.787 -4.021 1.00 6.07 C ATOM 565 C ILE A 36 -9.812 -1.581 -4.808 1.00 6.36 C ATOM 566 O ILE A 36 -8.628 -1.630 -5.192 1.00 6.18 O ATOM 567 CB ILE A 36 -9.382 -2.844 -2.777 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.434 -4.130 -1.979 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.801 -1.662 -1.946 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.479 -4.125 -0.778 1.00 9.49 C ATOM 0 H ILE A 36 -9.143 -4.419 -4.576 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.331 -2.707 -3.787 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.338 -2.813 -3.088 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.453 -4.292 -1.626 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.185 -4.967 -2.631 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.209 -1.632 -1.031 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.641 -0.744 -2.512 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -10.857 -1.752 -1.691 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.560 -5.072 -0.245 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.455 -3.992 -1.128 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.742 -3.307 -0.107 1.00 9.49 H new ATOM 582 N PRO A 37 -10.559 -0.466 -5.095 1.00 8.65 N ATOM 583 CA PRO A 37 -10.062 0.618 -5.972 1.00 9.18 C ATOM 584 C PRO A 37 -8.943 1.381 -5.186 1.00 9.85 C ATOM 585 O PRO A 37 -9.095 1.561 -3.957 1.00 8.51 O ATOM 586 CB PRO A 37 -11.315 1.382 -6.233 1.00 11.42 C ATOM 587 CG PRO A 37 -12.400 0.981 -5.201 1.00 9.27 C ATOM 588 CD PRO A 37 -12.027 -0.390 -4.941 1.00 8.33 C ATOM 0 HA PRO A 37 -9.588 0.344 -6.915 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.119 2.452 -6.170 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.670 1.182 -7.244 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -12.365 1.597 -4.303 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.408 1.066 -5.606 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.327 -0.689 -3.937 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.525 -1.065 -5.637 1.00 8.33 H new ATOM 596 N PRO A 38 -7.818 1.876 -5.704 1.00 8.71 N ATOM 597 CA PRO A 38 -6.828 2.752 -5.052 1.00 9.08 C ATOM 598 C PRO A 38 -7.349 3.964 -4.281 1.00 9.28 C ATOM 599 O PRO A 38 -6.752 4.296 -3.313 1.00 6.50 O ATOM 600 CB PRO A 38 -5.961 3.277 -6.146 1.00 10.31 C ATOM 601 CG PRO A 38 -5.995 2.096 -7.069 1.00 10.81 C ATOM 602 CD PRO A 38 -7.437 1.632 -7.107 1.00 12.00 C ATOM 0 HA PRO A 38 -6.343 2.133 -4.297 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.364 4.180 -6.605 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.953 3.515 -5.806 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.648 2.370 -8.065 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.340 1.302 -6.710 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.042 2.206 -7.809 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.531 0.583 -7.388 1.00 12.00 H new ATOM 610 N ASP A 39 -8.456 4.637 -4.762 1.00 11.20 N ATOM 611 CA ASP A 39 -9.134 5.592 -3.898 1.00 14.96 C ATOM 612 C ASP A 39 -9.712 5.102 -2.586 1.00 13.99 C ATOM 613 O ASP A 39 -9.636 5.758 -1.554 1.00 13.75 O ATOM 614 CB ASP A 39 -10.331 6.241 -4.714 1.00 24.16 C ATOM 615 CG ASP A 39 -9.687 7.198 -5.750 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.125 8.236 -5.332 1.00 35.55 O ATOM 617 OD2 ASP A 39 -9.842 6.920 -6.921 1.00 34.22 O ATOM 0 H ASP A 39 -8.855 4.524 -5.694 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.334 6.274 -3.609 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.924 5.473 -5.211 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.004 6.783 -4.050 1.00 24.16 H new ATOM 622 N GLN A 40 -10.240 3.878 -2.521 1.00 11.60 N ATOM 623 CA GLN A 40 -10.682 3.297 -1.273 1.00 10.76 C ATOM 624 C GLN A 40 -9.595 2.843 -0.307 1.00 8.01 C ATOM 625 O GLN A 40 -9.705 2.928 0.923 1.00 8.96 O ATOM 626 CB GLN A 40 -11.665 2.059 -1.495 1.00 11.14 C ATOM 627 CG GLN A 40 -12.492 1.655 -0.248 1.00 14.85 C ATOM 628 CD GLN A 40 -13.283 0.410 -0.508 1.00 16.11 C ATOM 629 OE1 GLN A 40 -12.795 -0.735 -0.309 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.494 0.639 -1.059 1.00 18.16 N ATOM 0 H GLN A 40 -10.368 3.273 -3.332 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.190 4.143 -0.809 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.352 2.299 -2.307 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.077 1.200 -1.818 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -11.825 1.496 0.599 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.165 2.467 0.025 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.823 1.596 -1.189 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.080 -0.145 -1.345 1.00 18.16 H new ATOM 639 N GLN A 41 -8.507 2.345 -0.937 1.00 6.52 N ATOM 640 CA GLN A 41 -7.225 2.013 -0.245 1.00 3.87 C ATOM 641 C GLN A 41 -6.628 3.172 0.475 1.00 4.79 C ATOM 642 O GLN A 41 -6.240 4.152 -0.138 1.00 6.34 O ATOM 643 CB GLN A 41 -6.268 1.457 -1.315 1.00 4.20 C ATOM 644 CG GLN A 41 -6.746 0.126 -1.958 1.00 3.20 C ATOM 645 CD GLN A 41 -5.692 -0.382 -2.932 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.539 -0.447 -2.610 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.088 -0.597 -4.194 1.00 7.13 N ATOM 0 H GLN A 41 -8.485 2.159 -1.940 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.415 1.275 0.534 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.143 2.203 -2.099 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.288 1.300 -0.865 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -6.928 -0.619 -1.183 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.691 0.281 -2.478 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.077 -0.534 -4.436 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.401 -0.823 -4.913 1.00 7.13 H new ATOM 656 N ARG A 42 -6.456 3.051 1.794 1.00 5.73 N ATOM 657 CA ARG A 42 -5.518 3.861 2.546 1.00 6.97 C ATOM 658 C ARG A 42 -4.356 2.992 2.910 1.00 7.15 C ATOM 659 O ARG A 42 -4.584 1.981 3.566 1.00 7.33 O ATOM 660 CB ARG A 42 -6.272 4.324 3.821 1.00 13.23 C ATOM 661 CG ARG A 42 -7.660 5.058 3.661 1.00 21.27 C ATOM 662 CD ARG A 42 -7.500 6.426 3.063 1.00 26.14 C ATOM 663 NE ARG A 42 -8.742 7.184 3.383 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.861 8.507 3.232 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.372 9.196 2.218 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.709 9.126 4.028 1.00 36.39 N ATOM 0 H ARG A 42 -6.971 2.382 2.366 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.153 4.723 1.987 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.434 3.446 4.446 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.609 4.990 4.373 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -8.317 4.460 3.030 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -8.142 5.141 4.635 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.624 6.928 3.475 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -7.353 6.362 1.985 1.00 26.14 H new ATOM 0 HE ARG A 42 -9.546 6.665 3.737 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.860 8.718 1.476 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.506 10.206 2.176 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -10.239 8.596 4.720 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.836 10.135 3.952 1.00 36.39 H new ATOM 680 N LEU A 43 -3.114 3.321 2.597 1.00 4.65 N ATOM 681 CA LEU A 43 -1.972 2.500 2.962 1.00 3.51 C ATOM 682 C LEU A 43 -1.184 3.309 3.973 1.00 5.56 C ATOM 683 O LEU A 43 -0.954 4.506 3.840 1.00 4.19 O ATOM 684 CB LEU A 43 -1.091 2.141 1.709 1.00 3.74 C ATOM 685 CG LEU A 43 -1.761 1.233 0.606 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.740 1.004 -0.506 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.330 -0.007 1.203 1.00 6.41 C ATOM 0 H LEU A 43 -2.869 4.166 2.082 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.294 1.546 3.379 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.775 3.072 1.237 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.189 1.640 2.060 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.622 1.726 0.156 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.181 0.378 -1.282 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.449 1.963 -0.936 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.140 0.508 -0.096 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.785 -0.613 0.419 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.536 -0.576 1.686 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.087 0.259 1.941 1.00 6.41 H new ATOM 699 N ILE A 44 -0.758 2.608 5.047 1.00 4.58 N ATOM 700 CA ILE A 44 -0.138 3.172 6.226 1.00 5.55 C ATOM 701 C ILE A 44 1.057 2.353 6.685 1.00 5.46 C ATOM 702 O ILE A 44 1.090 1.121 6.830 1.00 6.04 O ATOM 703 CB ILE A 44 -1.073 3.311 7.456 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.356 4.047 6.966 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.349 4.085 8.621 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.398 4.373 8.083 1.00 13.90 C ATOM 0 H ILE A 44 -0.849 1.593 5.100 1.00 4.58 H new ATOM 0 HA ILE A 44 0.153 4.169 5.894 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.339 2.337 7.866 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.060 4.978 6.483 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.840 3.434 6.206 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.022 4.171 9.474 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.546 3.539 8.919 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.069 5.081 8.277 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.254 4.884 7.644 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.730 3.447 8.552 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.938 5.015 8.834 1.00 13.90 H new ATOM 718 N PHE A 45 2.170 3.044 6.922 1.00 6.75 N ATOM 719 CA PHE A 45 3.422 2.386 7.377 1.00 4.70 C ATOM 720 C PHE A 45 4.254 3.455 8.138 1.00 6.34 C ATOM 721 O PHE A 45 4.377 4.652 7.697 1.00 5.45 O ATOM 722 CB PHE A 45 4.207 1.855 6.107 1.00 5.51 C ATOM 723 CG PHE A 45 5.611 1.283 6.433 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.838 0.052 7.056 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.602 2.201 6.220 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.123 -0.208 7.426 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.950 1.893 6.640 1.00 6.64 C ATOM 728 CZ PHE A 45 8.178 0.660 7.272 1.00 6.84 C ATOM 0 H PHE A 45 2.244 4.055 6.811 1.00 6.75 H new ATOM 0 HA PHE A 45 3.222 1.540 8.034 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.613 1.080 5.622 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.314 2.670 5.391 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.039 -0.653 7.234 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.380 3.145 5.744 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.329 -1.169 7.874 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.758 2.590 6.473 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.163 0.399 7.630 1.00 6.84 H new ATOM 738 N ALA A 46 4.968 3.052 9.170 1.00 6.53 N ATOM 739 CA ALA A 46 5.873 3.878 9.980 1.00 7.15 C ATOM 740 C ALA A 46 5.208 5.234 10.431 1.00 9.00 C ATOM 741 O ALA A 46 5.777 6.326 10.308 1.00 11.15 O ATOM 742 CB ALA A 46 7.258 3.984 9.342 1.00 8.99 C ATOM 0 H ALA A 46 4.938 2.085 9.493 1.00 6.53 H new ATOM 0 HA ALA A 46 6.056 3.369 10.926 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.901 4.602 9.969 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.692 2.989 9.247 1.00 8.99 H new ATOM 0 HB3 ALA A 46 7.170 4.437 8.354 1.00 8.99 H new ATOM 748 N GLY A 47 3.948 5.058 10.910 1.00 9.35 N ATOM 749 CA GLY A 47 3.031 6.086 11.392 1.00 11.68 C ATOM 750 C GLY A 47 2.416 6.955 10.354 1.00 11.14 C ATOM 751 O GLY A 47 1.679 7.899 10.651 1.00 13.93 O ATOM 0 H GLY A 47 3.534 4.128 10.967 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.231 5.598 11.948 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.568 6.721 12.097 1.00 11.68 H new ATOM 755 N LYS A 48 2.759 6.731 9.074 1.00 10.47 N ATOM 756 CA LYS A 48 2.488 7.694 7.971 1.00 8.82 C ATOM 757 C LYS A 48 1.472 7.047 6.983 1.00 7.68 C ATOM 758 O LYS A 48 1.647 5.919 6.558 1.00 6.47 O ATOM 759 CB LYS A 48 3.780 8.031 7.134 1.00 9.74 C ATOM 760 CG LYS A 48 4.928 8.601 7.929 1.00 14.14 C ATOM 761 CD LYS A 48 6.270 8.384 7.252 1.00 16.32 C ATOM 762 CE LYS A 48 7.475 8.457 8.212 1.00 20.04 C ATOM 763 NZ LYS A 48 8.784 8.457 7.528 1.00 23.92 N ATOM 0 H LYS A 48 3.232 5.881 8.766 1.00 10.47 H new ATOM 0 HA LYS A 48 2.111 8.609 8.429 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.119 7.122 6.637 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.512 8.741 6.352 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.768 9.669 8.077 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.945 8.141 8.917 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.266 7.409 6.764 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.396 9.132 6.469 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.392 9.360 8.816 1.00 20.04 H new ATOM 0 HE3 LYS A 48 7.434 7.610 8.897 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 9.545 8.508 8.235 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.885 7.584 6.972 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.845 9.280 6.894 1.00 23.92 H new ATOM 777 N GLN A 49 0.526 7.872 6.618 1.00 8.89 N ATOM 778 CA GLN A 49 -0.500 7.456 5.629 1.00 7.18 C ATOM 779 C GLN A 49 0.003 7.926 4.241 1.00 8.23 C ATOM 780 O GLN A 49 0.248 9.083 3.990 1.00 9.70 O ATOM 781 CB GLN A 49 -1.865 8.065 5.972 1.00 11.67 C ATOM 782 CG GLN A 49 -3.025 7.594 5.043 1.00 15.82 C ATOM 783 CD GLN A 49 -4.298 8.220 5.492 1.00 20.21 C ATOM 784 OE1 GLN A 49 -5.154 7.703 6.267 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.547 9.488 5.038 1.00 20.67 N ATOM 0 H GLN A 49 0.423 8.824 6.969 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.639 6.375 5.636 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.114 7.813 7.003 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.790 9.151 5.919 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.815 7.871 4.010 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -3.111 6.508 5.071 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.884 9.945 4.411 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.395 9.976 5.327 1.00 20.67 H new ATOM 794 N LEU A 50 0.303 6.950 3.417 1.00 6.51 N ATOM 795 CA LEU A 50 1.205 7.085 2.279 1.00 7.41 C ATOM 796 C LEU A 50 0.538 7.907 1.201 1.00 8.27 C ATOM 797 O LEU A 50 -0.644 7.962 0.977 1.00 8.34 O ATOM 798 CB LEU A 50 1.780 5.687 1.822 1.00 7.13 C ATOM 799 CG LEU A 50 2.374 4.914 3.004 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.669 3.415 2.646 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.724 5.459 3.490 1.00 9.11 C ATOM 0 H LEU A 50 -0.081 6.010 3.516 1.00 6.51 H new ATOM 0 HA LEU A 50 2.098 7.641 2.565 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.986 5.098 1.362 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.546 5.838 1.062 1.00 7.13 H new ATOM 0 HG LEU A 50 1.609 5.022 3.773 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.089 2.909 3.515 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.742 2.922 2.352 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.381 3.371 1.822 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.078 4.859 4.328 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.449 5.412 2.678 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.605 6.494 3.810 1.00 9.11 H new ATOM 813 N GLU A 51 1.409 8.547 0.440 1.00 9.43 N ATOM 814 CA GLU A 51 1.275 9.497 -0.681 1.00 11.90 C ATOM 815 C GLU A 51 1.591 8.830 -1.992 1.00 11.49 C ATOM 816 O GLU A 51 2.679 8.289 -2.183 1.00 9.88 O ATOM 817 CB GLU A 51 2.079 10.760 -0.430 1.00 16.56 C ATOM 818 CG GLU A 51 2.125 11.814 -1.605 1.00 26.06 C ATOM 819 CD GLU A 51 2.819 13.120 -1.256 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.389 13.836 -0.321 1.00 33.44 O ATOM 821 OE2 GLU A 51 3.888 13.428 -1.910 1.00 32.13 O ATOM 0 H GLU A 51 2.401 8.390 0.619 1.00 9.43 H new ATOM 0 HA GLU A 51 0.235 9.817 -0.748 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.673 11.252 0.454 1.00 16.56 H new ATOM 0 HB3 GLU A 51 3.102 10.471 -0.192 1.00 16.56 H new ATOM 0 HG2 GLU A 51 2.632 11.365 -2.459 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.105 12.033 -1.920 1.00 26.06 H new ATOM 828 N ASP A 52 0.642 8.826 -2.912 1.00 12.71 N ATOM 829 CA ASP A 52 0.641 8.034 -4.119 1.00 16.56 C ATOM 830 C ASP A 52 1.867 8.278 -5.006 1.00 15.83 C ATOM 831 O ASP A 52 2.424 7.302 -5.571 1.00 17.21 O ATOM 832 CB ASP A 52 -0.625 8.273 -4.938 1.00 21.05 C ATOM 833 CG ASP A 52 -1.905 8.121 -4.083 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.286 6.960 -3.861 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.584 9.144 -3.768 1.00 25.82 O ATOM 0 H ASP A 52 -0.191 9.408 -2.828 1.00 12.71 H new ATOM 0 HA ASP A 52 0.675 6.997 -3.784 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.594 9.273 -5.370 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.658 7.568 -5.769 1.00 21.05 H new ATOM 840 N GLY A 53 2.299 9.560 -5.242 1.00 15.00 N ATOM 841 CA GLY A 53 3.457 9.769 -6.146 1.00 11.77 C ATOM 842 C GLY A 53 4.855 9.490 -5.579 1.00 11.10 C ATOM 843 O GLY A 53 5.847 9.539 -6.278 1.00 11.25 O ATOM 0 H GLY A 53 1.889 10.405 -4.844 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.317 9.138 -7.024 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.433 10.803 -6.490 1.00 11.77 H new ATOM 847 N ARG A 54 4.992 9.232 -4.253 1.00 8.53 N ATOM 848 CA ARG A 54 6.300 8.778 -3.777 1.00 9.05 C ATOM 849 C ARG A 54 6.502 7.274 -3.999 1.00 8.96 C ATOM 850 O ARG A 54 5.600 6.538 -4.444 1.00 11.60 O ATOM 851 CB ARG A 54 6.499 9.081 -2.307 1.00 7.97 C ATOM 852 CG ARG A 54 6.050 10.593 -2.058 1.00 9.62 C ATOM 853 CD ARG A 54 6.529 11.000 -0.670 1.00 12.20 C ATOM 854 NE ARG A 54 5.994 12.397 -0.366 1.00 18.23 N ATOM 855 CZ ARG A 54 5.734 12.701 0.902 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.513 12.368 1.928 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.749 13.535 1.182 1.00 23.38 N ATOM 0 H ARG A 54 4.262 9.325 -3.546 1.00 8.53 H new ATOM 0 HA ARG A 54 7.037 9.328 -4.363 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.909 8.401 -1.693 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.543 8.941 -2.025 1.00 7.97 H new ATOM 0 HG2 ARG A 54 6.478 11.248 -2.817 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.966 10.686 -2.131 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.177 10.288 0.077 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.618 10.993 -0.628 1.00 12.20 H new ATOM 0 HE ARG A 54 5.841 13.076 -1.112 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.374 11.845 1.766 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.250 12.636 2.876 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.194 13.941 0.428 1.00 23.38 H new ATOM 0 HH22 ARG A 54 4.543 13.773 2.152 1.00 23.38 H new ATOM 871 N THR A 55 7.820 6.863 -3.962 1.00 9.05 N ATOM 872 CA THR A 55 8.356 5.573 -4.141 1.00 9.03 C ATOM 873 C THR A 55 8.467 4.852 -2.846 1.00 8.15 C ATOM 874 O THR A 55 8.591 5.482 -1.817 1.00 5.91 O ATOM 875 CB THR A 55 9.688 5.509 -4.814 1.00 11.15 C ATOM 876 OG1 THR A 55 10.706 6.367 -4.291 1.00 11.95 O ATOM 877 CG2 THR A 55 9.365 5.929 -6.300 1.00 11.71 C ATOM 0 H THR A 55 8.561 7.541 -3.784 1.00 9.05 H new ATOM 0 HA THR A 55 7.639 5.098 -4.811 1.00 9.03 H new ATOM 0 HB THR A 55 10.110 4.513 -4.676 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.503 5.838 -4.080 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.282 5.916 -6.889 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.648 5.228 -6.728 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.941 6.933 -6.310 1.00 11.71 H new ATOM 885 N LEU A 56 8.563 3.481 -2.874 1.00 6.91 N ATOM 886 CA LEU A 56 8.813 2.687 -1.679 1.00 8.29 C ATOM 887 C LEU A 56 10.165 2.995 -1.029 1.00 8.05 C ATOM 888 O LEU A 56 10.310 3.106 0.231 1.00 10.17 O ATOM 889 CB LEU A 56 8.705 1.135 -2.019 1.00 6.60 C ATOM 890 CG LEU A 56 7.277 0.574 -2.424 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.379 -0.769 -3.049 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.207 0.538 -1.403 1.00 8.64 C ATOM 0 H LEU A 56 8.467 2.928 -3.726 1.00 6.91 H new ATOM 0 HA LEU A 56 8.047 2.959 -0.953 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.395 0.920 -2.835 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.053 0.575 -1.151 1.00 6.60 H new ATOM 0 HG LEU A 56 6.949 1.342 -3.124 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.383 -1.124 -3.314 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.993 -0.707 -3.947 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.836 -1.464 -2.345 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.298 0.128 -1.843 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.521 -0.089 -0.569 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.012 1.549 -1.044 1.00 8.64 H new ATOM 904 N SER A 57 11.290 3.205 -1.831 1.00 8.92 N ATOM 905 CA SER A 57 12.517 3.697 -1.382 1.00 9.00 C ATOM 906 C SER A 57 12.597 5.054 -0.688 1.00 9.44 C ATOM 907 O SER A 57 13.269 5.181 0.343 1.00 10.91 O ATOM 908 CB SER A 57 13.672 3.717 -2.519 1.00 10.32 C ATOM 909 OG SER A 57 13.403 4.632 -3.573 1.00 13.59 O ATOM 0 H SER A 57 11.288 3.006 -2.831 1.00 8.92 H new ATOM 0 HA SER A 57 12.672 2.947 -0.606 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.624 3.976 -2.056 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.781 2.715 -2.935 1.00 10.32 H new ATOM 0 HG SER A 57 14.133 4.602 -4.227 1.00 13.59 H new ATOM 915 N ASP A 58 11.833 6.096 -1.182 1.00 9.11 N ATOM 916 CA ASP A 58 11.730 7.425 -0.543 1.00 7.91 C ATOM 917 C ASP A 58 11.220 7.363 0.923 1.00 9.12 C ATOM 918 O ASP A 58 11.586 8.152 1.793 1.00 8.61 O ATOM 919 CB ASP A 58 10.802 8.293 -1.311 1.00 8.41 C ATOM 920 CG ASP A 58 10.992 9.762 -1.086 1.00 11.50 C ATOM 921 OD1 ASP A 58 12.153 10.272 -1.273 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.022 10.504 -0.672 1.00 11.70 O ATOM 0 H ASP A 58 11.280 6.016 -2.035 1.00 9.11 H new ATOM 0 HA ASP A 58 12.742 7.831 -0.536 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.924 8.083 -2.374 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.778 8.028 -1.049 1.00 8.41 H new ATOM 927 N TYR A 59 10.335 6.422 1.190 1.00 7.97 N ATOM 928 CA TYR A 59 9.554 6.181 2.396 1.00 8.45 C ATOM 929 C TYR A 59 10.189 5.111 3.215 1.00 10.98 C ATOM 930 O TYR A 59 9.679 4.695 4.221 1.00 12.95 O ATOM 931 CB TYR A 59 8.143 5.650 2.074 1.00 7.94 C ATOM 932 CG TYR A 59 7.158 6.809 2.073 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.035 7.744 3.131 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.320 6.938 0.954 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.067 8.728 3.041 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.232 7.828 0.925 1.00 6.52 C ATOM 937 CZ TYR A 59 5.126 8.710 1.951 1.00 6.76 C ATOM 938 OH TYR A 59 3.995 9.599 2.032 1.00 7.63 O ATOM 0 H TYR A 59 10.118 5.721 0.482 1.00 7.97 H new ATOM 0 HA TYR A 59 9.504 7.138 2.915 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.141 5.155 1.103 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.845 4.905 2.812 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.685 7.689 3.992 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.519 6.331 0.083 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.017 9.508 3.786 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.511 7.811 0.121 1.00 6.52 H new ATOM 0 HH TYR A 59 4.269 10.502 1.769 1.00 7.63 H new ATOM 948 N ASN A 60 11.464 4.809 2.842 1.00 12.38 N ATOM 949 CA ASN A 60 12.448 3.957 3.574 1.00 13.94 C ATOM 950 C ASN A 60 11.995 2.464 3.847 1.00 14.16 C ATOM 951 O ASN A 60 12.315 1.856 4.853 1.00 14.26 O ATOM 952 CB ASN A 60 12.770 4.557 4.935 1.00 19.23 C ATOM 953 CG ASN A 60 13.094 6.056 4.785 1.00 22.65 C ATOM 954 OD1 ASN A 60 12.326 6.923 5.156 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.285 6.381 4.209 1.00 24.09 N ATOM 0 H ASN A 60 11.856 5.174 1.974 1.00 12.38 H new ATOM 0 HA ASN A 60 13.305 3.931 2.901 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.924 4.425 5.610 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.617 4.036 5.380 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.541 7.361 4.085 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.921 5.645 3.902 1.00 24.09 H new ATOM 962 N ILE A 61 11.200 1.884 2.962 1.00 11.08 N ATOM 963 CA ILE A 61 10.611 0.535 3.016 1.00 11.78 C ATOM 964 C ILE A 61 11.592 -0.503 2.594 1.00 13.74 C ATOM 965 O ILE A 61 12.448 -0.304 1.699 1.00 14.60 O ATOM 966 CB ILE A 61 9.309 0.497 2.203 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.229 1.400 2.771 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.633 -0.938 2.080 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.009 1.604 1.887 1.00 11.42 C ATOM 0 H ILE A 61 10.921 2.377 2.114 1.00 11.08 H new ATOM 0 HA ILE A 61 10.355 0.299 4.049 1.00 11.78 H new ATOM 0 HB ILE A 61 9.651 0.832 1.224 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.899 0.986 3.724 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.669 2.375 2.982 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.721 -0.861 1.488 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.324 -1.625 1.593 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.390 -1.312 3.075 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.302 2.265 2.389 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.315 2.052 0.942 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.533 0.642 1.696 1.00 11.42 H new ATOM 981 N GLN A 62 11.557 -1.698 3.213 1.00 13.97 N ATOM 982 CA GLN A 62 12.510 -2.785 2.961 1.00 15.52 C ATOM 983 C GLN A 62 11.818 -4.137 2.852 1.00 13.94 C ATOM 984 O GLN A 62 10.631 -4.281 3.161 1.00 12.15 O ATOM 985 CB GLN A 62 13.570 -2.817 4.068 1.00 19.53 C ATOM 986 CG GLN A 62 12.915 -2.867 5.444 1.00 26.38 C ATOM 987 CD GLN A 62 13.903 -3.006 6.603 1.00 30.61 C ATOM 988 OE1 GLN A 62 13.868 -4.097 7.212 1.00 33.23 O ATOM 989 NE2 GLN A 62 14.721 -1.983 6.930 1.00 32.71 N ATOM 0 H GLN A 62 10.853 -1.935 3.912 1.00 13.97 H new ATOM 0 HA GLN A 62 12.991 -2.589 2.003 1.00 15.52 H new ATOM 0 HB2 GLN A 62 14.215 -3.686 3.935 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.206 -1.934 3.995 1.00 19.53 H new ATOM 0 HG2 GLN A 62 12.328 -1.960 5.588 1.00 26.38 H new ATOM 0 HG3 GLN A 62 12.218 -3.705 5.472 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.698 -1.119 6.389 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.362 -2.075 7.718 1.00 32.71 H new ATOM 998 N LYS A 63 12.552 -5.200 2.408 1.00 11.73 N ATOM 999 CA LYS A 63 12.052 -6.614 2.298 1.00 11.97 C ATOM 1000 C LYS A 63 11.449 -7.134 3.633 1.00 10.41 C ATOM 1001 O LYS A 63 12.015 -6.822 4.715 1.00 9.59 O ATOM 1002 CB LYS A 63 13.093 -7.615 1.732 1.00 13.73 C ATOM 1003 CG LYS A 63 14.293 -7.788 2.666 1.00 16.98 C ATOM 1004 CD LYS A 63 15.195 -8.790 1.894 1.00 20.19 C ATOM 1005 CE LYS A 63 16.513 -9.118 2.625 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.305 -10.251 2.066 1.00 25.97 N ATOM 0 H LYS A 63 13.523 -5.102 2.111 1.00 11.73 H new ATOM 0 HA LYS A 63 11.251 -6.563 1.560 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.616 -8.582 1.573 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.439 -7.266 0.759 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.803 -6.842 2.847 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.994 -8.180 3.638 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.640 -9.714 1.729 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.426 -8.377 0.912 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.139 -8.226 2.621 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.282 -9.341 3.667 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.168 -10.384 2.632 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.735 -11.120 2.094 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.566 -10.040 1.082 1.00 25.97 H new ATOM 1020 N GLU A 64 10.310 -7.789 3.559 1.00 10.04 N ATOM 1021 CA GLU A 64 9.563 -8.329 4.672 1.00 10.94 C ATOM 1022 C GLU A 64 8.844 -7.193 5.494 1.00 9.74 C ATOM 1023 O GLU A 64 8.461 -7.407 6.648 1.00 9.42 O ATOM 1024 CB GLU A 64 10.316 -9.441 5.501 1.00 18.31 C ATOM 1025 CG GLU A 64 10.597 -10.757 4.764 1.00 24.16 C ATOM 1026 CD GLU A 64 11.347 -11.684 5.732 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.333 -11.262 6.350 1.00 31.72 O ATOM 1028 OE2 GLU A 64 10.881 -12.781 6.040 1.00 32.61 O ATOM 0 H GLU A 64 9.854 -7.969 2.664 1.00 10.04 H new ATOM 0 HA GLU A 64 8.748 -8.920 4.253 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.266 -9.030 5.843 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.726 -9.665 6.390 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.665 -11.219 4.437 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.193 -10.575 3.870 1.00 24.16 H new ATOM 1035 N SER A 65 8.687 -5.959 4.922 1.00 6.85 N ATOM 1036 CA SER A 65 7.774 -4.984 5.562 1.00 6.90 C ATOM 1037 C SER A 65 6.322 -5.361 5.686 1.00 4.72 C ATOM 1038 O SER A 65 5.722 -5.952 4.836 1.00 3.91 O ATOM 1039 CB SER A 65 7.867 -3.556 4.924 1.00 7.28 C ATOM 1040 OG SER A 65 9.233 -3.105 4.896 1.00 10.56 O ATOM 0 H SER A 65 9.152 -5.638 4.073 1.00 6.85 H new ATOM 0 HA SER A 65 8.163 -4.988 6.580 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.464 -3.577 3.912 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.258 -2.855 5.495 1.00 7.28 H new ATOM 0 HG SER A 65 9.800 -3.802 4.504 1.00 10.56 H new ATOM 1046 N THR A 66 5.649 -4.920 6.797 1.00 4.48 N ATOM 1047 CA THR A 66 4.200 -5.058 6.957 1.00 3.80 C ATOM 1048 C THR A 66 3.632 -3.718 6.773 1.00 4.60 C ATOM 1049 O THR A 66 3.724 -2.918 7.694 1.00 5.33 O ATOM 1050 CB THR A 66 3.810 -5.652 8.336 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.169 -7.007 8.428 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.294 -5.630 8.503 1.00 3.40 C ATOM 0 H THR A 66 6.109 -4.467 7.587 1.00 4.48 H new ATOM 0 HA THR A 66 3.806 -5.760 6.222 1.00 3.80 H new ATOM 0 HB THR A 66 4.323 -5.054 9.089 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.913 -7.354 9.308 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.029 -6.049 9.474 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.936 -4.602 8.441 1.00 3.40 H new ATOM 0 HG23 THR A 66 1.832 -6.223 7.714 1.00 3.40 H new ATOM 1060 N LEU A 67 3.062 -3.508 5.642 1.00 4.17 N ATOM 1061 CA LEU A 67 2.344 -2.296 5.330 1.00 3.85 C ATOM 1062 C LEU A 67 0.889 -2.438 5.818 1.00 3.80 C ATOM 1063 O LEU A 67 0.338 -3.555 5.863 1.00 5.54 O ATOM 1064 CB LEU A 67 2.419 -2.014 3.831 1.00 7.18 C ATOM 1065 CG LEU A 67 3.861 -2.026 3.203 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.835 -1.494 1.840 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.704 -1.097 4.003 1.00 11.66 C ATOM 0 H LEU A 67 3.074 -4.184 4.878 1.00 4.17 H new ATOM 0 HA LEU A 67 2.796 -1.446 5.840 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.811 -2.754 3.311 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.969 -1.040 3.641 1.00 7.18 H new ATOM 0 HG LEU A 67 4.239 -3.048 3.197 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.842 -1.511 1.424 1.00 8.12 H new ATOM 0 HD12 LEU A 67 3.177 -2.106 1.223 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.467 -0.468 1.857 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.715 -1.080 3.595 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.279 -0.094 3.963 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.737 -1.436 5.039 1.00 11.66 H new ATOM 1079 N HIS A 68 0.206 -1.321 6.321 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.061 -1.552 6.952 1.00 4.17 C ATOM 1081 C HIS A 68 -2.170 -0.962 6.100 1.00 5.32 C ATOM 1082 O HIS A 68 -2.107 0.194 5.693 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.090 -0.846 8.333 1.00 5.57 C ATOM 1084 CG HIS A 68 0.056 -1.150 9.213 1.00 9.95 C ATOM 1085 ND1 HIS A 68 1.361 -0.640 9.114 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.049 -2.037 10.189 1.00 12.79 C ATOM 1087 CE1 HIS A 68 2.060 -1.284 10.041 1.00 14.75 C ATOM 1088 NE2 HIS A 68 1.331 -2.127 10.716 1.00 16.30 N ATOM 0 H HIS A 68 0.524 -0.353 6.282 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.204 -2.626 7.071 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.130 0.231 8.173 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.009 -1.126 8.848 1.00 5.57 H new ATOM 0 HD1 HIS A 68 1.699 0.073 8.468 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -0.810 -2.600 10.523 1.00 12.79 H new ATOM 0 HE1 HIS A 68 3.114 -1.127 10.216 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.172 -1.842 5.731 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.194 -1.475 4.767 1.00 3.97 C ATOM 1098 C LEU A 69 -5.385 -1.064 5.548 1.00 5.07 C ATOM 1099 O LEU A 69 -6.052 -1.886 6.216 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.569 -2.691 3.841 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.844 -2.476 2.940 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.688 -1.292 1.949 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.107 -3.876 2.254 1.00 9.96 C ATOM 0 H LEU A 69 -3.263 -2.788 6.101 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.832 -0.674 4.122 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.719 -2.911 3.195 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.729 -3.569 4.467 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.712 -2.173 3.525 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.597 -1.192 1.355 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.516 -0.371 2.506 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.842 -1.480 1.288 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.982 -3.806 1.608 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.239 -4.158 1.659 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.281 -4.630 3.021 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.748 0.155 5.495 1.00 4.29 N ATOM 1116 CA VAL A 70 -6.933 0.834 6.055 1.00 6.26 C ATOM 1117 C VAL A 70 -7.856 0.974 4.879 1.00 9.22 C ATOM 1118 O VAL A 70 -7.437 1.157 3.749 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.626 2.139 6.826 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.866 2.756 7.464 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.557 1.772 7.866 1.00 8.54 C ATOM 0 H VAL A 70 -5.164 0.826 4.996 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.399 0.259 6.855 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.266 2.911 6.146 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.588 3.669 7.991 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.595 2.992 6.689 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.303 2.049 8.169 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.295 2.657 8.447 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.947 1.003 8.532 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.669 1.396 7.358 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.150 0.898 5.086 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.120 1.070 3.998 1.00 16.06 C ATOM 1133 C LEU A 71 -11.058 2.223 4.286 1.00 18.09 C ATOM 1134 O LEU A 71 -11.646 2.233 5.368 1.00 19.26 O ATOM 1135 CB LEU A 71 -10.976 -0.184 3.861 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.057 -1.358 3.274 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -10.743 -2.696 3.163 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.453 -1.027 1.936 1.00 19.57 C ATOM 0 H LEU A 71 -9.570 0.718 5.998 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.556 1.263 3.085 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.387 -0.471 4.829 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.821 0.004 3.199 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.269 -1.440 4.023 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.046 -3.429 2.757 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.074 -3.018 4.150 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.605 -2.609 2.502 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.843 -1.863 1.595 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.248 -0.840 1.214 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.830 -0.137 2.028 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.184 3.158 3.266 1.00 21.47 N ATOM 1151 CA ARG A 72 -12.055 4.342 3.351 1.00 25.83 C ATOM 1152 C ARG A 72 -13.547 3.951 3.336 1.00 27.74 C ATOM 1153 O ARG A 72 -13.964 3.053 2.577 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.636 5.293 2.203 1.00 28.49 C ATOM 1155 CG ARG A 72 -12.328 6.590 2.250 1.00 31.79 C ATOM 1156 CD ARG A 72 -11.793 7.523 1.198 1.00 34.05 C ATOM 1157 NE ARG A 72 -12.596 8.772 1.227 1.00 35.08 N ATOM 1158 CZ ARG A 72 -12.264 9.830 0.492 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -11.189 9.872 -0.332 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -13.121 10.879 0.449 1.00 35.02 N ATOM 0 H ARG A 72 -10.678 3.088 2.383 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.932 4.863 4.301 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.560 5.460 2.251 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.842 4.812 1.247 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -13.397 6.442 2.100 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -12.203 7.038 3.236 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -10.742 7.743 1.386 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -11.851 7.058 0.214 1.00 34.05 H new ATOM 0 HE ARG A 72 -13.421 8.820 1.824 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -10.578 9.059 -0.415 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -10.991 10.716 -0.869 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -13.996 10.845 0.972 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -12.891 11.703 -0.107 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.410 4.649 4.127 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.868 4.481 4.015 1.00 30.76 C ATOM 1176 C LEU A 73 -16.406 4.732 2.601 1.00 32.18 C ATOM 1177 O LEU A 73 -16.054 5.748 2.000 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.684 5.464 4.994 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.379 5.122 6.472 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.147 6.074 7.384 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.838 3.678 6.753 1.00 29.11 C ATOM 0 H LEU A 73 -14.116 5.321 4.836 1.00 28.93 H new ATOM 0 HA LEU A 73 -16.024 3.439 4.294 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.413 6.500 4.790 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.754 5.371 4.805 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.310 5.221 6.659 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -16.932 5.833 8.425 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -16.842 7.100 7.179 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.216 5.970 7.201 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.628 3.425 7.792 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.909 3.594 6.568 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.302 2.992 6.097 1.00 29.11 H new ATOM 1193 N ARG A 74 -17.266 3.857 2.044 1.00 33.82 N ATOM 1194 CA ARG A 74 -17.978 4.150 0.787 1.00 35.33 C ATOM 1195 C ARG A 74 -18.779 5.468 0.922 1.00 36.22 C ATOM 1196 O ARG A 74 -19.761 5.499 1.633 1.00 36.70 O ATOM 1197 CB ARG A 74 -18.880 3.018 0.353 1.00 36.91 C ATOM 1198 CG ARG A 74 -18.035 1.883 -0.187 1.00 38.62 C ATOM 1199 CD ARG A 74 -18.838 0.644 -0.325 1.00 39.75 C ATOM 1200 NE ARG A 74 -18.070 -0.404 -1.070 1.00 41.13 N ATOM 1201 CZ ARG A 74 -17.203 -1.166 -0.431 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -16.957 -1.127 0.882 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -16.549 -2.062 -1.207 1.00 41.93 N ATOM 0 H ARG A 74 -17.483 2.944 2.444 1.00 33.82 H new ATOM 0 HA ARG A 74 -17.224 4.265 0.008 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -19.479 2.672 1.195 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -19.575 3.365 -0.412 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -17.620 2.162 -1.156 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.192 1.702 0.480 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -19.111 0.270 0.662 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -19.767 0.864 -0.851 1.00 39.75 H new ATOM 0 HE ARG A 74 -18.217 -0.529 -2.072 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -17.460 -0.468 1.476 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -16.266 -1.757 1.290 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -16.744 -2.109 -2.207 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -15.861 -2.690 -0.792 1.00 41.93 H new ATOM 1217 N GLY A 75 -18.412 6.467 0.095 1.00 36.31 N ATOM 1218 CA GLY A 75 -19.016 7.795 -0.002 1.00 36.07 C ATOM 1219 C GLY A 75 -18.527 8.714 1.085 1.00 36.16 C ATOM 1220 O GLY A 75 -19.056 9.764 1.279 1.00 36.26 O ATOM 0 H GLY A 75 -17.638 6.353 -0.560 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -18.785 8.229 -0.975 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -20.101 7.706 0.058 1.00 36.07 H new ATOM 1224 N GLY A 76 -17.436 8.322 1.841 1.00 36.05 N ATOM 1225 CA GLY A 76 -16.898 9.024 2.929 1.00 36.19 C ATOM 1226 C GLY A 76 -15.567 9.585 2.517 1.00 36.20 C ATOM 1227 O GLY A 76 -14.549 9.103 3.083 1.00 0.00 O ATOM 1228 OXT GLY A 76 -15.442 10.449 1.613 1.00 0.00 O ATOM 0 H GLY A 76 -16.930 7.458 1.647 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -17.570 9.826 3.233 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -16.782 8.363 3.788 1.00 36.19 H new TER 1232 GLY A 76