USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 149:sc= 1.03 (180deg=0.441) USER MOD Single : A 2 GLN : amide:sc= -0.512 K(o=-0.51,f=-1.7!) USER MOD Single : A 6 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.318) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.209 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 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 -170:sc= 0.312 USER MOD Single : A 25 ASN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 27 LYS NZ :NH3+ -146:sc= 1.29 (180deg=-0.531) USER MOD Single : A 29 LYS NZ :NH3+ 178:sc= 1.24 (180deg=1.22) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 33 LYS NZ :NH3+ 177:sc= 0.957 (180deg=0.948) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 41 GLN : amide:sc= 0.885 K(o=0.89,f=-3.3!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.192 X(o=-0.19,f=0) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.00581 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 80:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0.349 X(o=0.35,f=-0.091) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 98:sc= 0.866 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.436 K(o=0.44,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -11.627 5.534 -4.861 1.00 9.67 N ATOM 2 CA MET A 1 -11.546 6.319 -3.609 1.00 10.38 C ATOM 3 C MET A 1 -10.159 6.593 -3.138 1.00 9.62 C ATOM 4 O MET A 1 -9.199 5.924 -3.518 1.00 9.62 O ATOM 5 CB MET A 1 -12.495 5.661 -2.592 1.00 13.77 C ATOM 6 CG MET A 1 -12.306 4.185 -2.238 1.00 16.29 C ATOM 7 SD MET A 1 -10.853 3.888 -1.187 1.00 17.17 S ATOM 8 CE MET A 1 -10.925 2.080 -1.029 1.00 16.11 C ATOM 0 H1 MET A 1 -12.492 4.956 -4.853 1.00 9.67 H new ATOM 0 H2 MET A 1 -11.650 6.181 -5.675 1.00 9.67 H new ATOM 0 H3 MET A 1 -10.796 4.913 -4.936 1.00 9.67 H new ATOM 0 HA MET A 1 -11.888 7.340 -3.782 1.00 10.38 H new ATOM 0 HB2 MET A 1 -12.429 6.231 -1.665 1.00 13.77 H new ATOM 0 HB3 MET A 1 -13.511 5.780 -2.967 1.00 13.77 H new ATOM 0 HG2 MET A 1 -13.198 3.822 -1.727 1.00 16.29 H new ATOM 0 HG3 MET A 1 -12.208 3.606 -3.156 1.00 16.29 H new ATOM 0 HE1 MET A 1 -10.097 1.736 -0.410 1.00 16.11 H new ATOM 0 HE2 MET A 1 -11.869 1.793 -0.565 1.00 16.11 H new ATOM 0 HE3 MET A 1 -10.853 1.625 -2.017 1.00 16.11 H new ATOM 20 N GLN A 2 -9.992 7.601 -2.263 1.00 9.27 N ATOM 21 CA GLN A 2 -8.720 8.148 -1.908 1.00 9.07 C ATOM 22 C GLN A 2 -8.240 7.427 -0.696 1.00 8.72 C ATOM 23 O GLN A 2 -8.846 7.280 0.365 1.00 8.22 O ATOM 24 CB GLN A 2 -8.902 9.606 -1.452 1.00 14.46 C ATOM 25 CG GLN A 2 -7.570 10.337 -1.277 1.00 17.01 C ATOM 26 CD GLN A 2 -7.935 11.740 -0.814 1.00 20.10 C ATOM 27 OE1 GLN A 2 -8.895 11.881 -0.059 1.00 21.89 O ATOM 28 NE2 GLN A 2 -7.275 12.812 -1.329 1.00 19.49 N ATOM 0 H GLN A 2 -10.772 8.052 -1.785 1.00 9.27 H new ATOM 0 HA GLN A 2 -8.043 8.068 -2.758 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -9.511 10.138 -2.183 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -9.448 9.623 -0.509 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -6.939 9.834 -0.544 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -7.012 10.365 -2.213 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -6.481 12.670 -1.953 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -7.574 13.758 -1.091 1.00 19.49 H new ATOM 37 N ILE A 3 -6.987 6.943 -0.756 1.00 5.87 N ATOM 38 CA ILE A 3 -6.282 6.371 0.350 1.00 5.07 C ATOM 39 C ILE A 3 -4.990 7.084 0.557 1.00 4.01 C ATOM 40 O ILE A 3 -4.512 7.727 -0.376 1.00 4.61 O ATOM 41 CB ILE A 3 -6.133 4.880 0.415 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.291 4.405 -0.781 1.00 4.72 C ATOM 43 CG2 ILE A 3 -7.514 4.207 0.477 1.00 5.58 C ATOM 44 CD1 ILE A 3 -4.646 3.020 -0.732 1.00 10.83 C ATOM 0 H ILE A 3 -6.439 6.951 -1.616 1.00 5.87 H new ATOM 0 HA ILE A 3 -6.956 6.536 1.191 1.00 5.07 H new ATOM 0 HB ILE A 3 -5.608 4.591 1.326 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -5.927 4.440 -1.665 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -4.494 5.133 -0.932 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.390 3.125 0.524 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -8.046 4.550 1.364 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.086 4.468 -0.413 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.090 2.845 -1.653 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -3.966 2.965 0.118 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -5.421 2.261 -0.626 1.00 10.83 H new ATOM 56 N PHE A 4 -4.435 7.089 1.782 1.00 4.55 N ATOM 57 CA PHE A 4 -3.219 7.738 2.163 1.00 4.68 C ATOM 58 C PHE A 4 -2.130 6.803 2.563 1.00 5.30 C ATOM 59 O PHE A 4 -2.383 5.859 3.310 1.00 5.58 O ATOM 60 CB PHE A 4 -3.417 8.698 3.348 1.00 4.83 C ATOM 61 CG PHE A 4 -4.549 9.611 3.021 1.00 7.97 C ATOM 62 CD1 PHE A 4 -4.206 10.612 2.143 1.00 8.34 C ATOM 63 CD2 PHE A 4 -5.832 9.385 3.462 1.00 6.69 C ATOM 64 CE1 PHE A 4 -5.155 11.554 1.825 1.00 10.61 C ATOM 65 CE2 PHE A 4 -6.766 10.331 3.109 1.00 9.10 C ATOM 66 CZ PHE A 4 -6.404 11.445 2.389 1.00 8.90 C ATOM 0 H PHE A 4 -4.871 6.602 2.565 1.00 4.55 H new ATOM 0 HA PHE A 4 -2.929 8.273 1.259 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -3.630 8.139 4.259 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -2.507 9.270 3.530 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -3.216 10.657 1.714 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -6.091 8.517 4.050 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -4.925 12.362 1.147 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -7.797 10.197 3.401 1.00 9.10 H new ATOM 0 HZ PHE A 4 -7.114 12.249 2.264 1.00 8.90 H new ATOM 76 N VAL A 5 -0.902 7.071 2.087 1.00 4.44 N ATOM 77 CA VAL A 5 0.279 6.319 2.380 1.00 3.87 C ATOM 78 C VAL A 5 1.091 7.357 3.074 1.00 4.93 C ATOM 79 O VAL A 5 1.584 8.338 2.520 1.00 6.84 O ATOM 80 CB VAL A 5 0.924 5.763 1.145 1.00 2.99 C ATOM 81 CG1 VAL A 5 2.073 4.850 1.607 1.00 5.28 C ATOM 82 CG2 VAL A 5 -0.140 5.012 0.327 1.00 9.13 C ATOM 0 H VAL A 5 -0.723 7.857 1.462 1.00 4.44 H new ATOM 0 HA VAL A 5 0.121 5.419 2.974 1.00 3.87 H new ATOM 0 HB VAL A 5 1.334 6.540 0.499 1.00 2.99 H new ATOM 0 HG11 VAL A 5 2.571 4.423 0.736 1.00 5.28 H new ATOM 0 HG12 VAL A 5 2.790 5.432 2.186 1.00 5.28 H new ATOM 0 HG13 VAL A 5 1.673 4.047 2.226 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.316 4.602 -0.574 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -0.553 4.200 0.926 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -0.938 5.700 0.049 1.00 9.13 H new ATOM 92 N LYS A 6 1.186 7.298 4.415 1.00 6.04 N ATOM 93 CA LYS A 6 1.909 8.290 5.149 1.00 6.12 C ATOM 94 C LYS A 6 3.306 7.833 5.388 1.00 6.57 C ATOM 95 O LYS A 6 3.559 6.634 5.504 1.00 5.76 O ATOM 96 CB LYS A 6 1.135 8.408 6.473 1.00 7.45 C ATOM 97 CG LYS A 6 1.734 9.128 7.682 1.00 11.12 C ATOM 98 CD LYS A 6 0.664 9.880 8.475 1.00 14.54 C ATOM 99 CE LYS A 6 0.917 9.939 9.983 1.00 18.84 C ATOM 100 NZ LYS A 6 2.323 10.330 10.227 1.00 20.55 N ATOM 0 H LYS A 6 0.764 6.567 4.988 1.00 6.04 H new ATOM 0 HA LYS A 6 1.982 9.243 4.625 1.00 6.12 H new ATOM 0 HB2 LYS A 6 0.190 8.901 6.246 1.00 7.45 H new ATOM 0 HB3 LYS A 6 0.897 7.394 6.793 1.00 7.45 H new ATOM 0 HG2 LYS A 6 2.227 8.404 8.331 1.00 11.12 H new ATOM 0 HG3 LYS A 6 2.499 9.828 7.347 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.593 10.898 8.091 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.301 9.405 8.299 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.242 10.657 10.449 1.00 18.84 H new ATOM 0 HE3 LYS A 6 0.713 8.969 10.436 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 2.432 10.633 11.216 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 2.946 9.518 10.043 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 2.580 11.114 9.594 1.00 20.55 H new ATOM 114 N THR A 7 4.263 8.766 5.539 1.00 7.41 N ATOM 115 CA THR A 7 5.673 8.544 5.449 1.00 7.48 C ATOM 116 C THR A 7 6.466 8.560 6.711 1.00 8.75 C ATOM 117 O THR A 7 5.942 8.820 7.793 1.00 8.58 O ATOM 118 CB THR A 7 6.312 9.356 4.361 1.00 9.61 C ATOM 119 OG1 THR A 7 6.259 10.758 4.580 1.00 11.78 O ATOM 120 CG2 THR A 7 5.689 9.177 2.966 1.00 9.17 C ATOM 0 H THR A 7 4.036 9.740 5.737 1.00 7.41 H new ATOM 0 HA THR A 7 5.715 7.490 5.174 1.00 7.48 H new ATOM 0 HB THR A 7 7.331 8.969 4.393 1.00 9.61 H new ATOM 0 HG1 THR A 7 6.694 11.222 3.835 1.00 11.78 H new ATOM 0 HG21 THR A 7 6.218 9.804 2.248 1.00 9.17 H new ATOM 0 HG22 THR A 7 5.768 8.133 2.664 1.00 9.17 H new ATOM 0 HG23 THR A 7 4.639 9.467 2.997 1.00 9.17 H new ATOM 128 N LEU A 8 7.767 8.256 6.559 1.00 9.84 N ATOM 129 CA LEU A 8 8.728 8.464 7.598 1.00 14.15 C ATOM 130 C LEU A 8 9.144 9.888 7.738 1.00 17.37 C ATOM 131 O LEU A 8 9.141 10.474 8.820 1.00 17.01 O ATOM 132 CB LEU A 8 10.016 7.693 7.262 1.00 16.63 C ATOM 133 CG LEU A 8 11.145 7.613 8.303 1.00 18.88 C ATOM 134 CD1 LEU A 8 10.828 6.771 9.550 1.00 18.59 C ATOM 135 CD2 LEU A 8 12.391 7.016 7.627 1.00 19.31 C ATOM 0 H LEU A 8 8.158 7.861 5.704 1.00 9.84 H new ATOM 0 HA LEU A 8 8.247 8.130 8.518 1.00 14.15 H new ATOM 0 HB2 LEU A 8 9.729 6.671 7.012 1.00 16.63 H new ATOM 0 HB3 LEU A 8 10.436 8.136 6.359 1.00 16.63 H new ATOM 0 HG LEU A 8 11.295 8.633 8.656 1.00 18.88 H new ATOM 0 HD11 LEU A 8 11.687 6.778 10.221 1.00 18.59 H new ATOM 0 HD12 LEU A 8 9.963 7.192 10.063 1.00 18.59 H new ATOM 0 HD13 LEU A 8 10.609 5.746 9.251 1.00 18.59 H new ATOM 0 HD21 LEU A 8 13.203 6.952 8.352 1.00 19.31 H new ATOM 0 HD22 LEU A 8 12.159 6.019 7.253 1.00 19.31 H new ATOM 0 HD23 LEU A 8 12.695 7.654 6.797 1.00 19.31 H new ATOM 147 N THR A 9 9.570 10.579 6.666 1.00 18.33 N ATOM 148 CA THR A 9 9.885 11.974 6.688 1.00 19.24 C ATOM 149 C THR A 9 8.738 12.880 6.975 1.00 19.48 C ATOM 150 O THR A 9 8.676 13.567 7.994 1.00 23.14 O ATOM 151 CB THR A 9 10.679 12.562 5.560 1.00 18.97 C ATOM 152 OG1 THR A 9 10.063 12.442 4.286 1.00 20.24 O ATOM 153 CG2 THR A 9 12.009 11.812 5.377 1.00 19.70 C ATOM 0 H THR A 9 9.700 10.151 5.750 1.00 18.33 H new ATOM 0 HA THR A 9 10.566 11.937 7.538 1.00 19.24 H new ATOM 0 HB THR A 9 10.786 13.608 5.846 1.00 18.97 H new ATOM 0 HG1 THR A 9 10.638 12.849 3.605 1.00 20.24 H new ATOM 0 HG21 THR A 9 12.567 12.257 4.553 1.00 19.70 H new ATOM 0 HG22 THR A 9 12.596 11.883 6.293 1.00 19.70 H new ATOM 0 HG23 THR A 9 11.808 10.764 5.155 1.00 19.70 H new ATOM 161 N GLY A 10 7.701 12.829 6.120 1.00 19.43 N ATOM 162 CA GLY A 10 6.574 13.672 6.378 1.00 18.74 C ATOM 163 C GLY A 10 5.543 13.842 5.316 1.00 17.62 C ATOM 164 O GLY A 10 4.385 13.911 5.724 1.00 19.74 O ATOM 0 H GLY A 10 7.639 12.237 5.291 1.00 19.43 H new ATOM 0 HA2 GLY A 10 6.072 13.288 7.266 1.00 18.74 H new ATOM 0 HA3 GLY A 10 6.954 14.662 6.630 1.00 18.74 H new ATOM 168 N LYS A 11 5.929 13.878 4.028 1.00 13.56 N ATOM 169 CA LYS A 11 5.027 14.285 2.995 1.00 11.91 C ATOM 170 C LYS A 11 4.170 13.138 2.582 1.00 10.18 C ATOM 171 O LYS A 11 4.557 12.278 1.792 1.00 9.10 O ATOM 172 CB LYS A 11 5.793 14.970 1.851 1.00 13.43 C ATOM 173 CG LYS A 11 4.937 15.558 0.728 1.00 16.69 C ATOM 174 CD LYS A 11 5.773 16.107 -0.431 1.00 17.92 C ATOM 175 CE LYS A 11 5.098 16.373 -1.778 1.00 20.81 C ATOM 176 NZ LYS A 11 4.590 15.154 -2.445 1.00 21.93 N ATOM 0 H LYS A 11 6.862 13.626 3.702 1.00 13.56 H new ATOM 0 HA LYS A 11 4.338 15.043 3.367 1.00 11.91 H new ATOM 0 HB2 LYS A 11 6.400 15.770 2.275 1.00 13.43 H new ATOM 0 HB3 LYS A 11 6.480 14.245 1.415 1.00 13.43 H new ATOM 0 HG2 LYS A 11 4.263 14.789 0.351 1.00 16.69 H new ATOM 0 HG3 LYS A 11 4.315 16.357 1.132 1.00 16.69 H new ATOM 0 HD2 LYS A 11 6.221 17.043 -0.098 1.00 17.92 H new ATOM 0 HD3 LYS A 11 6.590 15.407 -0.606 1.00 17.92 H new ATOM 0 HE2 LYS A 11 4.269 17.065 -1.628 1.00 20.81 H new ATOM 0 HE3 LYS A 11 5.810 16.867 -2.439 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 4.147 15.412 -3.350 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 5.379 14.500 -2.620 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 3.886 14.692 -1.834 1.00 21.93 H new ATOM 190 N THR A 12 2.938 13.104 3.120 1.00 9.63 N ATOM 191 CA THR A 12 1.982 12.089 2.802 1.00 9.85 C ATOM 192 C THR A 12 1.765 11.870 1.344 1.00 11.66 C ATOM 193 O THR A 12 1.503 12.793 0.575 1.00 12.33 O ATOM 194 CB THR A 12 0.650 12.383 3.426 1.00 10.85 C ATOM 195 OG1 THR A 12 0.727 12.672 4.814 1.00 10.91 O ATOM 196 CG2 THR A 12 -0.488 11.369 3.220 1.00 9.63 C ATOM 0 H THR A 12 2.599 13.795 3.789 1.00 9.63 H new ATOM 0 HA THR A 12 2.420 11.178 3.210 1.00 9.85 H new ATOM 0 HB THR A 12 0.376 13.265 2.847 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.171 12.856 5.160 1.00 10.91 H new ATOM 0 HG21 THR A 12 -1.385 11.720 3.730 1.00 9.63 H new ATOM 0 HG22 THR A 12 -0.694 11.264 2.155 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.193 10.403 3.629 1.00 9.63 H new ATOM 204 N ILE A 13 1.749 10.612 0.866 1.00 10.42 N ATOM 205 CA ILE A 13 1.494 10.147 -0.462 1.00 11.84 C ATOM 206 C ILE A 13 0.040 9.830 -0.538 1.00 10.55 C ATOM 207 O ILE A 13 -0.589 9.193 0.305 1.00 11.92 O ATOM 208 CB ILE A 13 2.382 8.996 -0.833 1.00 14.86 C ATOM 209 CG1 ILE A 13 3.866 9.368 -0.998 1.00 14.87 C ATOM 210 CG2 ILE A 13 2.000 8.310 -2.155 1.00 17.08 C ATOM 211 CD1 ILE A 13 4.859 8.232 -0.753 1.00 16.46 C ATOM 0 H ILE A 13 1.939 9.829 1.491 1.00 10.42 H new ATOM 0 HA ILE A 13 1.734 10.913 -1.199 1.00 11.84 H new ATOM 0 HB ILE A 13 2.235 8.331 0.018 1.00 14.86 H new ATOM 0 HG12 ILE A 13 4.017 9.748 -2.008 1.00 14.87 H new ATOM 0 HG13 ILE A 13 4.097 10.183 -0.313 1.00 14.87 H new ATOM 0 HG21 ILE A 13 2.690 7.489 -2.352 1.00 17.08 H new ATOM 0 HG22 ILE A 13 0.984 7.921 -2.083 1.00 17.08 H new ATOM 0 HG23 ILE A 13 2.055 9.033 -2.969 1.00 17.08 H new ATOM 0 HD11 ILE A 13 5.875 8.600 -0.895 1.00 16.46 H new ATOM 0 HD12 ILE A 13 4.746 7.863 0.266 1.00 16.46 H new ATOM 0 HD13 ILE A 13 4.665 7.421 -1.456 1.00 16.46 H new ATOM 223 N THR A 14 -0.664 10.340 -1.564 1.00 9.39 N ATOM 224 CA THR A 14 -2.082 10.339 -1.745 1.00 9.63 C ATOM 225 C THR A 14 -2.398 9.598 -2.999 1.00 11.20 C ATOM 226 O THR A 14 -2.012 10.019 -4.089 1.00 11.63 O ATOM 227 CB THR A 14 -2.593 11.740 -1.906 1.00 10.38 C ATOM 228 OG1 THR A 14 -2.230 12.568 -0.811 1.00 16.30 O ATOM 229 CG2 THR A 14 -4.128 11.796 -1.966 1.00 11.66 C ATOM 0 H THR A 14 -0.190 10.798 -2.343 1.00 9.39 H new ATOM 0 HA THR A 14 -2.547 9.876 -0.875 1.00 9.63 H new ATOM 0 HB THR A 14 -2.147 12.089 -2.837 1.00 10.38 H new ATOM 0 HG1 THR A 14 -2.580 13.472 -0.954 1.00 16.30 H new ATOM 0 HG21 THR A 14 -4.450 12.831 -2.083 1.00 11.66 H new ATOM 0 HG22 THR A 14 -4.481 11.208 -2.813 1.00 11.66 H new ATOM 0 HG23 THR A 14 -4.543 11.389 -1.044 1.00 11.66 H new ATOM 237 N LEU A 15 -3.026 8.410 -2.956 1.00 8.29 N ATOM 238 CA LEU A 15 -3.417 7.618 -4.081 1.00 9.03 C ATOM 239 C LEU A 15 -4.899 7.517 -4.199 1.00 8.59 C ATOM 240 O LEU A 15 -5.685 7.608 -3.257 1.00 7.79 O ATOM 241 CB LEU A 15 -2.950 6.158 -3.948 1.00 11.08 C ATOM 242 CG LEU A 15 -1.426 5.999 -4.074 1.00 15.79 C ATOM 243 CD1 LEU A 15 -0.925 4.576 -3.776 1.00 15.27 C ATOM 244 CD2 LEU A 15 -0.993 6.414 -5.491 1.00 15.88 C ATOM 0 H LEU A 15 -3.278 7.972 -2.070 1.00 8.29 H new ATOM 0 HA LEU A 15 -2.966 8.118 -4.938 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -3.272 5.766 -2.983 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -3.437 5.556 -4.715 1.00 11.08 H new ATOM 0 HG LEU A 15 -0.977 6.645 -3.319 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.159 4.542 -3.885 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -1.196 4.301 -2.757 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -1.382 3.875 -4.475 1.00 15.27 H new ATOM 0 HD21 LEU A 15 0.087 6.304 -5.588 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -1.490 5.779 -6.224 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -1.269 7.454 -5.666 1.00 15.88 H new ATOM 256 N GLU A 16 -5.358 7.385 -5.456 1.00 11.04 N ATOM 257 CA GLU A 16 -6.697 6.921 -5.653 1.00 11.50 C ATOM 258 C GLU A 16 -6.700 5.501 -6.104 1.00 10.13 C ATOM 259 O GLU A 16 -5.941 5.121 -6.995 1.00 9.83 O ATOM 260 CB GLU A 16 -7.383 7.831 -6.686 1.00 17.22 C ATOM 261 CG GLU A 16 -7.499 9.286 -6.224 1.00 23.33 C ATOM 262 CD GLU A 16 -8.466 10.120 -7.052 1.00 26.99 C ATOM 263 OE1 GLU A 16 -8.242 10.054 -8.290 1.00 28.86 O ATOM 264 OE2 GLU A 16 -9.354 10.842 -6.525 1.00 28.90 O ATOM 0 H GLU A 16 -4.829 7.589 -6.304 1.00 11.04 H new ATOM 0 HA GLU A 16 -7.246 6.963 -4.712 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -6.822 7.797 -7.620 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -8.379 7.443 -6.898 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -7.820 9.302 -5.183 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -6.513 9.748 -6.260 1.00 23.33 H new ATOM 271 N VAL A 17 -7.579 4.643 -5.558 1.00 8.99 N ATOM 272 CA VAL A 17 -7.589 3.234 -5.801 1.00 8.85 C ATOM 273 C VAL A 17 -8.994 2.837 -6.098 1.00 8.04 C ATOM 274 O VAL A 17 -9.904 3.642 -5.907 1.00 8.99 O ATOM 275 CB VAL A 17 -7.062 2.534 -4.583 1.00 9.78 C ATOM 276 CG1 VAL A 17 -5.541 2.719 -4.447 1.00 12.05 C ATOM 277 CG2 VAL A 17 -7.822 2.851 -3.284 1.00 10.54 C ATOM 0 H VAL A 17 -8.315 4.944 -4.919 1.00 8.99 H new ATOM 0 HA VAL A 17 -6.957 2.961 -6.646 1.00 8.85 H new ATOM 0 HB VAL A 17 -7.254 1.473 -4.745 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.190 2.200 -3.555 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -5.044 2.307 -5.326 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -5.310 3.781 -4.364 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -7.373 2.302 -2.456 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -7.767 3.921 -3.082 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -8.866 2.555 -3.392 1.00 10.54 H new ATOM 287 N GLU A 18 -9.284 1.590 -6.511 1.00 7.29 N ATOM 288 CA GLU A 18 -10.609 1.055 -6.554 1.00 7.08 C ATOM 289 C GLU A 18 -10.556 -0.009 -5.512 1.00 6.45 C ATOM 290 O GLU A 18 -9.463 -0.555 -5.371 1.00 5.28 O ATOM 291 CB GLU A 18 -11.029 0.484 -7.919 1.00 10.28 C ATOM 292 CG GLU A 18 -10.908 1.531 -9.028 1.00 12.65 C ATOM 293 CD GLU A 18 -11.746 1.117 -10.228 1.00 14.15 C ATOM 294 OE1 GLU A 18 -11.368 0.061 -10.804 1.00 18.17 O ATOM 295 OE2 GLU A 18 -12.752 1.815 -10.529 1.00 14.33 O ATOM 0 H GLU A 18 -8.571 0.932 -6.826 1.00 7.29 H new ATOM 0 HA GLU A 18 -11.358 1.828 -6.382 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -10.406 -0.377 -8.161 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -12.058 0.128 -7.864 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -11.239 2.502 -8.660 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -9.865 1.641 -9.323 1.00 12.65 H new ATOM 302 N PRO A 19 -11.594 -0.372 -4.819 1.00 7.24 N ATOM 303 CA PRO A 19 -11.488 -1.333 -3.759 1.00 7.07 C ATOM 304 C PRO A 19 -11.325 -2.756 -4.167 1.00 6.65 C ATOM 305 O PRO A 19 -11.169 -3.623 -3.308 1.00 6.37 O ATOM 306 CB PRO A 19 -12.830 -1.314 -3.032 1.00 7.61 C ATOM 307 CG PRO A 19 -13.775 -0.992 -4.201 1.00 8.16 C ATOM 308 CD PRO A 19 -12.963 0.117 -4.888 1.00 7.49 C ATOM 0 HA PRO A 19 -10.601 -1.046 -3.195 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -13.061 -2.270 -2.563 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -12.867 -0.557 -2.248 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -13.944 -1.850 -4.851 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -14.753 -0.648 -3.866 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -13.283 0.269 -5.919 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -13.074 1.072 -4.375 1.00 7.49 H new ATOM 316 N SER A 20 -11.369 -2.905 -5.503 1.00 6.80 N ATOM 317 CA SER A 20 -10.837 -4.021 -6.222 1.00 6.28 C ATOM 318 C SER A 20 -9.354 -4.139 -6.290 1.00 8.45 C ATOM 319 O SER A 20 -8.869 -5.267 -6.357 1.00 7.26 O ATOM 320 CB SER A 20 -11.363 -4.048 -7.667 1.00 8.57 C ATOM 321 OG SER A 20 -10.907 -2.967 -8.467 1.00 11.13 O ATOM 0 H SER A 20 -11.799 -2.210 -6.114 1.00 6.80 H new ATOM 0 HA SER A 20 -11.185 -4.865 -5.626 1.00 6.28 H new ATOM 0 HB2 SER A 20 -11.062 -4.985 -8.135 1.00 8.57 H new ATOM 0 HB3 SER A 20 -12.453 -4.037 -7.647 1.00 8.57 H new ATOM 0 HG SER A 20 -11.278 -3.049 -9.370 1.00 11.13 H new ATOM 327 N ASP A 21 -8.551 -3.066 -6.177 1.00 7.50 N ATOM 328 CA ASP A 21 -7.123 -2.993 -6.211 1.00 7.70 C ATOM 329 C ASP A 21 -6.531 -3.651 -5.012 1.00 7.08 C ATOM 330 O ASP A 21 -7.072 -3.713 -3.909 1.00 8.11 O ATOM 331 CB ASP A 21 -6.442 -1.618 -6.309 1.00 11.00 C ATOM 332 CG ASP A 21 -6.879 -0.858 -7.553 1.00 15.32 C ATOM 333 OD1 ASP A 21 -6.963 -1.444 -8.665 1.00 14.36 O ATOM 334 OD2 ASP A 21 -6.946 0.397 -7.461 1.00 18.03 O ATOM 0 H ASP A 21 -8.956 -2.139 -6.046 1.00 7.50 H new ATOM 0 HA ASP A 21 -6.927 -3.492 -7.160 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -6.680 -1.031 -5.422 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -5.360 -1.749 -6.324 1.00 11.00 H new ATOM 339 N THR A 22 -5.315 -4.173 -5.251 1.00 5.37 N ATOM 340 CA THR A 22 -4.611 -4.962 -4.288 1.00 6.01 C ATOM 341 C THR A 22 -3.589 -4.211 -3.505 1.00 8.01 C ATOM 342 O THR A 22 -3.310 -3.109 -3.973 1.00 8.11 O ATOM 343 CB THR A 22 -3.841 -6.116 -4.858 1.00 8.92 C ATOM 344 OG1 THR A 22 -3.045 -5.787 -5.988 1.00 10.22 O ATOM 345 CG2 THR A 22 -4.962 -7.085 -5.270 1.00 9.65 C ATOM 0 H THR A 22 -4.811 -4.045 -6.129 1.00 5.37 H new ATOM 0 HA THR A 22 -5.442 -5.298 -3.667 1.00 6.01 H new ATOM 0 HB THR A 22 -3.122 -6.507 -4.138 1.00 8.92 H new ATOM 0 HG1 THR A 22 -2.701 -6.609 -6.397 1.00 10.22 H new ATOM 0 HG21 THR A 22 -4.525 -7.983 -5.707 1.00 9.65 H new ATOM 0 HG22 THR A 22 -5.548 -7.358 -4.392 1.00 9.65 H new ATOM 0 HG23 THR A 22 -5.609 -6.603 -6.003 1.00 9.65 H new ATOM 353 N ILE A 23 -3.122 -4.670 -2.330 1.00 8.32 N ATOM 354 CA ILE A 23 -1.951 -4.096 -1.743 1.00 9.92 C ATOM 355 C ILE A 23 -0.790 -4.056 -2.676 1.00 10.01 C ATOM 356 O ILE A 23 -0.075 -3.055 -2.682 1.00 8.71 O ATOM 357 CB ILE A 23 -1.702 -4.871 -0.483 1.00 10.78 C ATOM 358 CG1 ILE A 23 -2.907 -5.014 0.462 1.00 11.38 C ATOM 359 CG2 ILE A 23 -0.504 -4.277 0.277 1.00 10.90 C ATOM 360 CD1 ILE A 23 -3.537 -3.730 0.999 1.00 12.30 C ATOM 0 H ILE A 23 -3.547 -5.426 -1.793 1.00 8.32 H new ATOM 0 HA ILE A 23 -2.101 -3.042 -1.510 1.00 9.92 H new ATOM 0 HB ILE A 23 -1.488 -5.886 -0.819 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -3.681 -5.575 -0.062 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -2.597 -5.619 1.314 1.00 11.38 H new ATOM 0 HG21 ILE A 23 -0.333 -4.848 1.190 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.385 -4.323 -0.352 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -0.714 -3.238 0.533 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -4.374 -3.980 1.651 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -2.793 -3.168 1.564 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -3.894 -3.124 0.166 1.00 12.30 H new ATOM 372 N GLU A 24 -0.653 -5.031 -3.592 1.00 9.54 N ATOM 373 CA GLU A 24 0.131 -4.989 -4.788 1.00 11.81 C ATOM 374 C GLU A 24 -0.066 -3.835 -5.710 1.00 11.14 C ATOM 375 O GLU A 24 0.932 -3.219 -6.079 1.00 10.62 O ATOM 376 CB GLU A 24 0.210 -6.302 -5.584 1.00 19.24 C ATOM 377 CG GLU A 24 1.625 -6.613 -6.075 1.00 27.76 C ATOM 378 CD GLU A 24 1.629 -7.644 -7.194 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.569 -8.108 -7.693 1.00 34.80 O ATOM 380 OE2 GLU A 24 2.745 -8.131 -7.518 1.00 36.51 O ATOM 0 H GLU A 24 -1.133 -5.925 -3.485 1.00 9.54 H new ATOM 0 HA GLU A 24 1.103 -4.821 -4.324 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.141 -7.123 -4.958 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -0.462 -6.244 -6.440 1.00 19.24 H new ATOM 0 HG2 GLU A 24 2.096 -5.695 -6.427 1.00 27.76 H new ATOM 0 HG3 GLU A 24 2.225 -6.980 -5.242 1.00 27.76 H new ATOM 387 N ASN A 25 -1.261 -3.423 -6.172 1.00 9.43 N ATOM 388 CA ASN A 25 -1.494 -2.291 -7.013 1.00 10.96 C ATOM 389 C ASN A 25 -1.119 -1.025 -6.322 1.00 9.68 C ATOM 390 O ASN A 25 -0.695 -0.031 -6.910 1.00 9.33 O ATOM 391 CB ASN A 25 -2.931 -2.315 -7.562 1.00 16.78 C ATOM 392 CG ASN A 25 -2.962 -3.252 -8.761 1.00 22.31 C ATOM 393 OD1 ASN A 25 -2.239 -4.238 -8.899 1.00 25.66 O ATOM 394 ND2 ASN A 25 -4.057 -3.086 -9.551 1.00 24.70 N ATOM 0 H ASN A 25 -2.123 -3.917 -5.941 1.00 9.43 H new ATOM 0 HA ASN A 25 -0.842 -2.344 -7.885 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -3.626 -2.655 -6.795 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -3.244 -1.313 -7.854 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -4.283 -3.781 -10.263 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -4.652 -2.266 -9.432 1.00 24.70 H new ATOM 401 N VAL A 26 -1.306 -0.981 -4.991 1.00 6.52 N ATOM 402 CA VAL A 26 -0.926 0.175 -4.241 1.00 5.53 C ATOM 403 C VAL A 26 0.551 0.355 -4.316 1.00 4.42 C ATOM 404 O VAL A 26 1.014 1.476 -4.518 1.00 3.40 O ATOM 405 CB VAL A 26 -1.393 0.122 -2.816 1.00 3.86 C ATOM 406 CG1 VAL A 26 -0.820 1.292 -1.997 1.00 7.25 C ATOM 407 CG2 VAL A 26 -2.929 0.201 -2.777 1.00 8.12 C ATOM 0 H VAL A 26 -1.715 -1.736 -4.440 1.00 6.52 H new ATOM 0 HA VAL A 26 -1.420 1.038 -4.688 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.045 -0.815 -2.382 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -1.177 1.226 -0.969 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.269 1.244 -2.007 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -1.146 2.236 -2.434 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -3.269 0.163 -1.742 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -3.257 1.135 -3.232 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -3.351 -0.639 -3.329 1.00 8.12 H new ATOM 417 N LYS A 27 1.365 -0.716 -4.299 1.00 2.64 N ATOM 418 CA LYS A 27 2.775 -0.597 -4.506 1.00 4.14 C ATOM 419 C LYS A 27 3.196 -0.159 -5.867 1.00 5.58 C ATOM 420 O LYS A 27 4.149 0.597 -6.047 1.00 4.11 O ATOM 421 CB LYS A 27 3.484 -1.912 -4.141 1.00 3.97 C ATOM 422 CG LYS A 27 3.489 -2.353 -2.676 1.00 7.45 C ATOM 423 CD LYS A 27 4.225 -3.649 -2.330 1.00 9.02 C ATOM 424 CE LYS A 27 3.863 -4.303 -0.995 1.00 12.90 C ATOM 425 NZ LYS A 27 4.604 -5.585 -1.002 1.00 15.47 N ATOM 0 H LYS A 27 1.043 -1.671 -4.141 1.00 2.64 H new ATOM 0 HA LYS A 27 3.079 0.211 -3.840 1.00 4.14 H new ATOM 0 HB2 LYS A 27 3.026 -2.710 -4.726 1.00 3.97 H new ATOM 0 HB3 LYS A 27 4.521 -1.832 -4.467 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.927 -1.549 -2.084 1.00 7.45 H new ATOM 0 HG3 LYS A 27 2.453 -2.458 -2.353 1.00 7.45 H new ATOM 0 HD2 LYS A 27 4.038 -4.370 -3.125 1.00 9.02 H new ATOM 0 HD3 LYS A 27 5.296 -3.444 -2.331 1.00 9.02 H new ATOM 0 HE2 LYS A 27 4.159 -3.677 -0.153 1.00 12.90 H new ATOM 0 HE3 LYS A 27 2.788 -4.465 -0.910 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 4.047 -6.311 -0.508 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 4.770 -5.885 -1.984 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 5.517 -5.461 -0.519 1.00 15.47 H new ATOM 439 N ALA A 28 2.479 -0.610 -6.912 1.00 6.61 N ATOM 440 CA ALA A 28 2.735 -0.319 -8.288 1.00 7.74 C ATOM 441 C ALA A 28 2.425 1.081 -8.694 1.00 9.17 C ATOM 442 O ALA A 28 3.039 1.682 -9.574 1.00 11.45 O ATOM 443 CB ALA A 28 1.878 -1.186 -9.226 1.00 7.68 C ATOM 0 H ALA A 28 1.669 -1.217 -6.786 1.00 6.61 H new ATOM 0 HA ALA A 28 3.804 -0.514 -8.379 1.00 7.74 H new ATOM 0 HB1 ALA A 28 2.103 -0.933 -10.262 1.00 7.68 H new ATOM 0 HB2 ALA A 28 2.100 -2.239 -9.053 1.00 7.68 H new ATOM 0 HB3 ALA A 28 0.822 -1.001 -9.029 1.00 7.68 H new ATOM 449 N LYS A 29 1.600 1.795 -7.907 1.00 8.96 N ATOM 450 CA LYS A 29 1.236 3.167 -8.083 1.00 7.90 C ATOM 451 C LYS A 29 2.202 4.006 -7.319 1.00 6.92 C ATOM 452 O LYS A 29 2.385 5.176 -7.650 1.00 6.87 O ATOM 453 CB LYS A 29 -0.130 3.400 -7.415 1.00 10.28 C ATOM 454 CG LYS A 29 -1.399 2.986 -8.162 1.00 14.94 C ATOM 455 CD LYS A 29 -2.559 2.679 -7.213 1.00 19.69 C ATOM 456 CE LYS A 29 -3.790 2.207 -7.990 1.00 22.63 C ATOM 457 NZ LYS A 29 -4.570 3.306 -8.602 1.00 24.98 N ATOM 0 H LYS A 29 1.155 1.381 -7.087 1.00 8.96 H new ATOM 0 HA LYS A 29 1.221 3.410 -9.145 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -0.124 2.875 -6.460 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -0.211 4.464 -7.193 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -1.692 3.784 -8.844 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -1.189 2.107 -8.771 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -2.258 1.911 -6.500 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -2.808 3.570 -6.636 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -3.471 1.520 -8.774 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -4.438 1.645 -7.318 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -5.367 2.909 -9.139 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -4.933 3.932 -7.855 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -3.958 3.851 -9.243 1.00 24.98 H new ATOM 471 N ILE A 30 2.956 3.511 -6.321 1.00 4.57 N ATOM 472 CA ILE A 30 4.066 4.214 -5.759 1.00 5.58 C ATOM 473 C ILE A 30 5.217 4.109 -6.700 1.00 7.26 C ATOM 474 O ILE A 30 5.897 5.124 -6.843 1.00 9.46 O ATOM 475 CB ILE A 30 4.344 3.685 -4.383 1.00 5.36 C ATOM 476 CG1 ILE A 30 3.119 3.987 -3.504 1.00 2.94 C ATOM 477 CG2 ILE A 30 5.481 4.461 -3.697 1.00 2.78 C ATOM 478 CD1 ILE A 30 3.023 3.100 -2.264 1.00 2.00 C ATOM 0 H ILE A 30 2.789 2.599 -5.895 1.00 4.57 H new ATOM 0 HA ILE A 30 3.856 5.276 -5.634 1.00 5.58 H new ATOM 0 HB ILE A 30 4.588 2.627 -4.484 1.00 5.36 H new ATOM 0 HG12 ILE A 30 3.154 5.031 -3.192 1.00 2.94 H new ATOM 0 HG13 ILE A 30 2.215 3.863 -4.100 1.00 2.94 H new ATOM 0 HG21 ILE A 30 5.654 4.050 -2.703 1.00 2.78 H new ATOM 0 HG22 ILE A 30 6.391 4.372 -4.290 1.00 2.78 H new ATOM 0 HG23 ILE A 30 5.205 5.512 -3.612 1.00 2.78 H new ATOM 0 HD11 ILE A 30 2.135 3.369 -1.692 1.00 2.00 H new ATOM 0 HD12 ILE A 30 2.956 2.055 -2.568 1.00 2.00 H new ATOM 0 HD13 ILE A 30 3.910 3.241 -1.646 1.00 2.00 H new ATOM 490 N GLN A 31 5.419 3.006 -7.442 1.00 7.06 N ATOM 491 CA GLN A 31 6.382 2.963 -8.498 1.00 8.67 C ATOM 492 C GLN A 31 6.176 4.087 -9.453 1.00 10.90 C ATOM 493 O GLN A 31 7.071 4.819 -9.876 1.00 9.63 O ATOM 494 CB GLN A 31 6.412 1.599 -9.208 1.00 9.12 C ATOM 495 CG GLN A 31 7.402 1.467 -10.367 1.00 10.76 C ATOM 496 CD GLN A 31 7.454 0.080 -10.990 1.00 13.78 C ATOM 497 OE1 GLN A 31 6.914 -0.887 -10.454 1.00 14.48 O ATOM 498 NE2 GLN A 31 8.194 -0.026 -12.126 1.00 14.76 N ATOM 0 H GLN A 31 4.908 2.133 -7.308 1.00 7.06 H new ATOM 0 HA GLN A 31 7.366 3.090 -8.046 1.00 8.67 H new ATOM 0 HB2 GLN A 31 6.644 0.832 -8.469 1.00 9.12 H new ATOM 0 HB3 GLN A 31 5.412 1.386 -9.585 1.00 9.12 H new ATOM 0 HG2 GLN A 31 7.138 2.190 -11.139 1.00 10.76 H new ATOM 0 HG3 GLN A 31 8.398 1.730 -10.011 1.00 10.76 H new ATOM 0 HE21 GLN A 31 8.623 0.804 -12.535 1.00 14.76 H new ATOM 0 HE22 GLN A 31 8.320 -0.936 -12.570 1.00 14.76 H new ATOM 507 N ASP A 32 4.907 4.238 -9.873 1.00 10.93 N ATOM 508 CA ASP A 32 4.444 5.211 -10.814 1.00 14.01 C ATOM 509 C ASP A 32 4.585 6.584 -10.254 1.00 14.04 C ATOM 510 O ASP A 32 5.033 7.482 -10.965 1.00 13.39 O ATOM 511 CB ASP A 32 3.045 4.775 -11.281 1.00 18.01 C ATOM 512 CG ASP A 32 2.428 5.699 -12.321 1.00 24.33 C ATOM 513 OD1 ASP A 32 3.046 5.891 -13.402 1.00 25.17 O ATOM 514 OD2 ASP A 32 1.371 6.319 -12.025 1.00 26.29 O ATOM 0 H ASP A 32 4.155 3.640 -9.532 1.00 10.93 H new ATOM 0 HA ASP A 32 5.052 5.263 -11.717 1.00 14.01 H new ATOM 0 HB2 ASP A 32 3.108 3.768 -11.695 1.00 18.01 H new ATOM 0 HB3 ASP A 32 2.383 4.724 -10.416 1.00 18.01 H new ATOM 519 N LYS A 33 4.059 6.873 -9.050 1.00 14.22 N ATOM 520 CA LYS A 33 4.124 8.151 -8.412 1.00 14.00 C ATOM 521 C LYS A 33 5.488 8.576 -7.988 1.00 12.37 C ATOM 522 O LYS A 33 6.133 9.447 -8.570 1.00 12.17 O ATOM 523 CB LYS A 33 3.049 8.234 -7.315 1.00 18.62 C ATOM 524 CG LYS A 33 2.801 9.692 -6.923 1.00 24.00 C ATOM 525 CD LYS A 33 1.366 9.779 -6.398 1.00 27.61 C ATOM 526 CE LYS A 33 0.700 11.141 -6.605 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.767 11.027 -6.449 1.00 30.06 N ATOM 0 H LYS A 33 3.562 6.178 -8.493 1.00 14.22 H new ATOM 0 HA LYS A 33 3.891 8.906 -9.163 1.00 14.00 H new ATOM 0 HB2 LYS A 33 2.122 7.783 -7.670 1.00 18.62 H new ATOM 0 HB3 LYS A 33 3.366 7.665 -6.442 1.00 18.62 H new ATOM 0 HG2 LYS A 33 3.510 10.012 -6.160 1.00 24.00 H new ATOM 0 HG3 LYS A 33 2.938 10.350 -7.781 1.00 24.00 H new ATOM 0 HD2 LYS A 33 0.765 9.015 -6.891 1.00 27.61 H new ATOM 0 HD3 LYS A 33 1.367 9.546 -5.333 1.00 27.61 H new ATOM 0 HE2 LYS A 33 1.094 11.859 -5.885 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.938 11.522 -7.598 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -1.200 11.968 -6.542 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.146 10.397 -7.184 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.987 10.636 -5.511 1.00 30.06 H new ATOM 541 N GLU A 34 6.074 7.916 -6.974 1.00 10.11 N ATOM 542 CA GLU A 34 7.341 8.355 -6.475 1.00 10.07 C ATOM 543 C GLU A 34 8.500 7.762 -7.200 1.00 9.32 C ATOM 544 O GLU A 34 9.402 8.447 -7.679 1.00 11.61 O ATOM 545 CB GLU A 34 7.468 7.915 -5.007 1.00 14.77 C ATOM 546 CG GLU A 34 6.627 8.778 -4.064 1.00 18.75 C ATOM 547 CD GLU A 34 7.104 10.223 -4.096 1.00 22.28 C ATOM 548 OE1 GLU A 34 8.293 10.550 -3.837 1.00 21.95 O ATOM 549 OE2 GLU A 34 6.226 11.093 -4.341 1.00 25.19 O ATOM 0 H GLU A 34 5.683 7.097 -6.508 1.00 10.11 H new ATOM 0 HA GLU A 34 7.369 9.437 -6.605 1.00 10.07 H new ATOM 0 HB2 GLU A 34 7.159 6.874 -4.915 1.00 14.77 H new ATOM 0 HB3 GLU A 34 8.514 7.965 -4.705 1.00 14.77 H new ATOM 0 HG2 GLU A 34 5.578 8.729 -4.355 1.00 18.75 H new ATOM 0 HG3 GLU A 34 6.695 8.389 -3.048 1.00 18.75 H new ATOM 556 N GLY A 35 8.555 6.421 -7.296 1.00 7.22 N ATOM 557 CA GLY A 35 9.770 5.784 -7.697 1.00 6.29 C ATOM 558 C GLY A 35 10.452 4.909 -6.703 1.00 6.93 C ATOM 559 O GLY A 35 11.639 5.131 -6.469 1.00 7.41 O ATOM 0 H GLY A 35 7.777 5.790 -7.101 1.00 7.22 H new ATOM 0 HA2 GLY A 35 9.558 5.185 -8.582 1.00 6.29 H new ATOM 0 HA3 GLY A 35 10.473 6.561 -7.998 1.00 6.29 H new ATOM 563 N ILE A 36 9.666 3.945 -6.191 1.00 5.86 N ATOM 564 CA ILE A 36 10.103 2.930 -5.283 1.00 6.07 C ATOM 565 C ILE A 36 9.802 1.645 -5.973 1.00 6.36 C ATOM 566 O ILE A 36 8.643 1.427 -6.323 1.00 6.18 O ATOM 567 CB ILE A 36 9.384 3.063 -3.973 1.00 7.47 C ATOM 568 CG1 ILE A 36 9.625 4.459 -3.374 1.00 8.52 C ATOM 569 CG2 ILE A 36 10.081 2.062 -3.037 1.00 7.36 C ATOM 570 CD1 ILE A 36 8.818 4.669 -2.094 1.00 9.49 C ATOM 0 H ILE A 36 8.675 3.870 -6.422 1.00 5.86 H new ATOM 0 HA ILE A 36 11.164 2.999 -5.041 1.00 6.07 H new ATOM 0 HB ILE A 36 8.314 2.898 -4.096 1.00 7.47 H new ATOM 0 HG12 ILE A 36 10.686 4.586 -3.160 1.00 8.52 H new ATOM 0 HG13 ILE A 36 9.354 5.221 -4.105 1.00 8.52 H new ATOM 0 HG21 ILE A 36 9.613 2.097 -2.053 1.00 7.36 H new ATOM 0 HG22 ILE A 36 9.989 1.056 -3.447 1.00 7.36 H new ATOM 0 HG23 ILE A 36 11.136 2.322 -2.946 1.00 7.36 H new ATOM 0 HD11 ILE A 36 9.014 5.666 -1.700 1.00 9.49 H new ATOM 0 HD12 ILE A 36 7.755 4.568 -2.313 1.00 9.49 H new ATOM 0 HD13 ILE A 36 9.108 3.923 -1.354 1.00 9.49 H new ATOM 582 N PRO A 37 10.721 0.755 -6.203 1.00 8.65 N ATOM 583 CA PRO A 37 10.470 -0.588 -6.638 1.00 9.18 C ATOM 584 C PRO A 37 9.532 -1.333 -5.751 1.00 9.85 C ATOM 585 O PRO A 37 9.882 -1.314 -4.572 1.00 8.51 O ATOM 586 CB PRO A 37 11.794 -1.347 -6.668 1.00 11.42 C ATOM 587 CG PRO A 37 12.779 -0.201 -6.948 1.00 9.27 C ATOM 588 CD PRO A 37 12.156 0.997 -6.214 1.00 8.33 C ATOM 0 HA PRO A 37 10.007 -0.520 -7.623 1.00 9.18 H new ATOM 0 HB2 PRO A 37 12.003 -1.850 -5.724 1.00 11.42 H new ATOM 0 HB3 PRO A 37 11.815 -2.109 -7.447 1.00 11.42 H new ATOM 0 HG2 PRO A 37 13.776 -0.428 -6.571 1.00 9.27 H new ATOM 0 HG3 PRO A 37 12.878 -0.009 -8.016 1.00 9.27 H new ATOM 0 HD2 PRO A 37 12.546 1.080 -5.200 1.00 8.33 H new ATOM 0 HD3 PRO A 37 12.391 1.932 -6.723 1.00 8.33 H new ATOM 596 N PRO A 38 8.442 -1.919 -6.148 1.00 8.71 N ATOM 597 CA PRO A 38 7.644 -2.723 -5.269 1.00 9.08 C ATOM 598 C PRO A 38 8.233 -3.865 -4.515 1.00 9.28 C ATOM 599 O PRO A 38 7.731 -4.211 -3.447 1.00 6.50 O ATOM 600 CB PRO A 38 6.475 -3.185 -6.136 1.00 10.31 C ATOM 601 CG PRO A 38 6.355 -2.030 -7.143 1.00 10.81 C ATOM 602 CD PRO A 38 7.807 -1.609 -7.420 1.00 12.00 C ATOM 0 HA PRO A 38 7.409 -2.082 -4.419 1.00 9.08 H new ATOM 0 HB2 PRO A 38 6.681 -4.136 -6.627 1.00 10.31 H new ATOM 0 HB3 PRO A 38 5.562 -3.317 -5.555 1.00 10.31 H new ATOM 0 HG2 PRO A 38 5.853 -2.350 -8.056 1.00 10.81 H new ATOM 0 HG3 PRO A 38 5.774 -1.204 -6.733 1.00 10.81 H new ATOM 0 HD2 PRO A 38 8.247 -2.168 -8.246 1.00 12.00 H new ATOM 0 HD3 PRO A 38 7.887 -0.552 -7.673 1.00 12.00 H new ATOM 610 N ASP A 39 9.295 -4.499 -5.044 1.00 11.20 N ATOM 611 CA ASP A 39 10.005 -5.391 -4.181 1.00 14.96 C ATOM 612 C ASP A 39 10.440 -4.859 -2.859 1.00 13.99 C ATOM 613 O ASP A 39 10.342 -5.518 -1.826 1.00 13.75 O ATOM 614 CB ASP A 39 11.141 -6.146 -4.892 1.00 24.16 C ATOM 615 CG ASP A 39 12.159 -5.209 -5.526 1.00 31.06 C ATOM 616 OD1 ASP A 39 11.687 -4.285 -6.241 1.00 35.55 O ATOM 617 OD2 ASP A 39 13.399 -5.292 -5.320 1.00 34.22 O ATOM 0 H ASP A 39 9.644 -4.407 -5.998 1.00 11.20 H new ATOM 0 HA ASP A 39 9.225 -6.107 -3.920 1.00 14.96 H new ATOM 0 HB2 ASP A 39 11.646 -6.794 -4.175 1.00 24.16 H new ATOM 0 HB3 ASP A 39 10.718 -6.791 -5.662 1.00 24.16 H new ATOM 622 N GLN A 40 10.856 -3.580 -2.821 1.00 11.60 N ATOM 623 CA GLN A 40 11.385 -2.935 -1.660 1.00 10.76 C ATOM 624 C GLN A 40 10.365 -2.319 -0.764 1.00 8.01 C ATOM 625 O GLN A 40 10.713 -1.923 0.347 1.00 8.96 O ATOM 626 CB GLN A 40 12.207 -1.729 -2.146 1.00 11.14 C ATOM 627 CG GLN A 40 13.551 -1.964 -2.838 1.00 14.85 C ATOM 628 CD GLN A 40 14.177 -0.665 -3.324 1.00 16.11 C ATOM 629 OE1 GLN A 40 13.759 0.438 -2.975 1.00 20.52 O ATOM 630 NE2 GLN A 40 15.222 -0.721 -4.193 1.00 18.16 N ATOM 0 H GLN A 40 10.822 -2.969 -3.637 1.00 11.60 H new ATOM 0 HA GLN A 40 11.924 -3.709 -1.113 1.00 10.76 H new ATOM 0 HB2 GLN A 40 11.580 -1.162 -2.834 1.00 11.14 H new ATOM 0 HB3 GLN A 40 12.391 -1.090 -1.283 1.00 11.14 H new ATOM 0 HG2 GLN A 40 14.233 -2.459 -2.147 1.00 14.85 H new ATOM 0 HG3 GLN A 40 13.411 -2.637 -3.684 1.00 14.85 H new ATOM 0 HE21 GLN A 40 15.585 -1.625 -4.496 1.00 18.16 H new ATOM 0 HE22 GLN A 40 15.642 0.141 -4.541 1.00 18.16 H new ATOM 639 N GLN A 41 9.111 -2.311 -1.250 1.00 6.52 N ATOM 640 CA GLN A 41 8.057 -1.781 -0.442 1.00 3.87 C ATOM 641 C GLN A 41 7.407 -2.781 0.450 1.00 4.79 C ATOM 642 O GLN A 41 6.951 -3.864 0.084 1.00 6.34 O ATOM 643 CB GLN A 41 6.957 -1.142 -1.305 1.00 4.20 C ATOM 644 CG GLN A 41 7.477 0.015 -2.161 1.00 3.20 C ATOM 645 CD GLN A 41 6.304 0.532 -2.981 1.00 4.89 C ATOM 646 OE1 GLN A 41 5.203 0.636 -2.444 1.00 5.21 O ATOM 647 NE2 GLN A 41 6.489 0.649 -4.324 1.00 7.13 N ATOM 0 H GLN A 41 8.832 -2.658 -2.168 1.00 6.52 H new ATOM 0 HA GLN A 41 8.550 -1.037 0.184 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.522 -1.902 -1.954 1.00 4.20 H new ATOM 0 HB3 GLN A 41 6.158 -0.780 -0.658 1.00 4.20 H new ATOM 0 HG2 GLN A 41 7.885 0.806 -1.532 1.00 3.20 H new ATOM 0 HG3 GLN A 41 8.283 -0.321 -2.813 1.00 3.20 H new ATOM 0 HE21 GLN A 41 7.424 0.554 -4.720 1.00 7.13 H new ATOM 0 HE22 GLN A 41 5.693 0.831 -4.935 1.00 7.13 H new ATOM 656 N ARG A 42 7.072 -2.341 1.676 1.00 5.73 N ATOM 657 CA ARG A 42 6.175 -2.967 2.597 1.00 6.97 C ATOM 658 C ARG A 42 5.267 -1.892 3.087 1.00 7.15 C ATOM 659 O ARG A 42 5.581 -0.744 3.395 1.00 7.33 O ATOM 660 CB ARG A 42 6.948 -3.638 3.744 1.00 13.23 C ATOM 661 CG ARG A 42 6.119 -3.885 5.006 1.00 21.27 C ATOM 662 CD ARG A 42 6.829 -4.879 5.927 1.00 26.14 C ATOM 663 NE ARG A 42 6.640 -6.194 5.253 1.00 32.26 N ATOM 664 CZ ARG A 42 7.186 -7.296 5.846 1.00 34.32 C ATOM 665 NH1 ARG A 42 8.031 -7.230 6.916 1.00 35.30 N ATOM 666 NH2 ARG A 42 6.895 -8.547 5.385 1.00 36.39 N ATOM 0 H ARG A 42 7.461 -1.477 2.052 1.00 5.73 H new ATOM 0 HA ARG A 42 5.601 -3.763 2.122 1.00 6.97 H new ATOM 0 HB2 ARG A 42 7.343 -4.591 3.391 1.00 13.23 H new ATOM 0 HB3 ARG A 42 7.804 -3.015 4.003 1.00 13.23 H new ATOM 0 HG2 ARG A 42 5.957 -2.944 5.532 1.00 21.27 H new ATOM 0 HG3 ARG A 42 5.137 -4.271 4.733 1.00 21.27 H new ATOM 0 HD2 ARG A 42 7.886 -4.636 6.038 1.00 26.14 H new ATOM 0 HD3 ARG A 42 6.395 -4.877 6.927 1.00 26.14 H new ATOM 0 HE ARG A 42 6.120 -6.269 4.378 1.00 32.26 H new ATOM 0 HH11 ARG A 42 8.283 -6.324 7.312 1.00 35.30 H new ATOM 0 HH12 ARG A 42 8.410 -8.086 7.320 1.00 35.30 H new ATOM 0 HH21 ARG A 42 6.265 -8.664 4.591 1.00 36.39 H new ATOM 0 HH22 ARG A 42 7.307 -9.365 5.834 1.00 36.39 H new ATOM 680 N LEU A 43 3.975 -2.229 3.250 1.00 4.65 N ATOM 681 CA LEU A 43 2.929 -1.346 3.663 1.00 3.51 C ATOM 682 C LEU A 43 2.408 -1.909 4.940 1.00 5.56 C ATOM 683 O LEU A 43 2.205 -3.117 5.053 1.00 4.19 O ATOM 684 CB LEU A 43 1.859 -1.112 2.583 1.00 3.74 C ATOM 685 CG LEU A 43 2.294 -0.545 1.221 1.00 6.32 C ATOM 686 CD1 LEU A 43 1.094 -0.550 0.260 1.00 6.41 C ATOM 687 CD2 LEU A 43 2.894 0.871 1.208 1.00 9.55 C ATOM 0 H LEU A 43 3.641 -3.178 3.083 1.00 4.65 H new ATOM 0 HA LEU A 43 3.305 -0.336 3.823 1.00 3.51 H new ATOM 0 HB2 LEU A 43 1.360 -2.064 2.400 1.00 3.74 H new ATOM 0 HB3 LEU A 43 1.112 -0.436 2.999 1.00 3.74 H new ATOM 0 HG LEU A 43 3.105 -1.206 0.917 1.00 6.32 H new ATOM 0 HD11 LEU A 43 1.400 -0.149 -0.706 1.00 6.41 H new ATOM 0 HD12 LEU A 43 0.735 -1.571 0.131 1.00 6.41 H new ATOM 0 HD13 LEU A 43 0.295 0.066 0.672 1.00 6.41 H new ATOM 0 HD21 LEU A 43 3.157 1.146 0.186 1.00 9.55 H new ATOM 0 HD22 LEU A 43 2.163 1.579 1.598 1.00 9.55 H new ATOM 0 HD23 LEU A 43 3.788 0.893 1.831 1.00 9.55 H new ATOM 699 N ILE A 44 2.241 -1.153 6.040 1.00 4.58 N ATOM 700 CA ILE A 44 1.641 -1.576 7.267 1.00 5.55 C ATOM 701 C ILE A 44 0.490 -0.693 7.606 1.00 5.46 C ATOM 702 O ILE A 44 0.485 0.517 7.387 1.00 6.04 O ATOM 703 CB ILE A 44 2.668 -1.675 8.355 1.00 6.80 C ATOM 704 CG1 ILE A 44 2.167 -2.428 9.599 1.00 10.31 C ATOM 705 CG2 ILE A 44 3.390 -0.368 8.725 1.00 7.39 C ATOM 706 CD1 ILE A 44 3.232 -2.969 10.553 1.00 13.90 C ATOM 0 H ILE A 44 2.546 -0.180 6.073 1.00 4.58 H new ATOM 0 HA ILE A 44 1.235 -2.581 7.151 1.00 5.55 H new ATOM 0 HB ILE A 44 3.443 -2.285 7.891 1.00 6.80 H new ATOM 0 HG12 ILE A 44 1.515 -1.759 10.161 1.00 10.31 H new ATOM 0 HG13 ILE A 44 1.553 -3.265 9.265 1.00 10.31 H new ATOM 0 HG21 ILE A 44 4.108 -0.562 9.522 1.00 7.39 H new ATOM 0 HG22 ILE A 44 3.914 0.019 7.851 1.00 7.39 H new ATOM 0 HG23 ILE A 44 2.660 0.367 9.065 1.00 7.39 H new ATOM 0 HD11 ILE A 44 2.749 -3.478 11.387 1.00 13.90 H new ATOM 0 HD12 ILE A 44 3.873 -3.672 10.022 1.00 13.90 H new ATOM 0 HD13 ILE A 44 3.835 -2.143 10.932 1.00 13.90 H new ATOM 718 N PHE A 45 -0.611 -1.374 7.970 1.00 6.75 N ATOM 719 CA PHE A 45 -1.779 -0.700 8.445 1.00 4.70 C ATOM 720 C PHE A 45 -1.620 -0.393 9.895 1.00 6.34 C ATOM 721 O PHE A 45 -1.568 0.745 10.359 1.00 5.45 O ATOM 722 CB PHE A 45 -2.973 -1.657 8.288 1.00 5.51 C ATOM 723 CG PHE A 45 -4.345 -1.087 8.402 1.00 5.98 C ATOM 724 CD1 PHE A 45 -4.908 -0.241 7.475 1.00 6.86 C ATOM 725 CD2 PHE A 45 -5.024 -1.244 9.587 1.00 5.87 C ATOM 726 CE1 PHE A 45 -6.214 0.178 7.569 1.00 6.68 C ATOM 727 CE2 PHE A 45 -6.289 -0.733 9.763 1.00 6.64 C ATOM 728 CZ PHE A 45 -6.902 -0.053 8.738 1.00 6.84 C ATOM 0 H PHE A 45 -0.692 -2.390 7.935 1.00 6.75 H new ATOM 0 HA PHE A 45 -1.932 0.223 7.885 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -2.891 -2.137 7.313 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -2.874 -2.441 9.039 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -4.306 0.105 6.648 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -4.554 -1.780 10.398 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -6.691 0.679 6.740 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -6.800 -0.866 10.705 1.00 6.64 H new ATOM 0 HZ PHE A 45 -7.917 0.298 8.849 1.00 6.84 H new ATOM 738 N ALA A 46 -1.585 -1.451 10.724 1.00 6.53 N ATOM 739 CA ALA A 46 -1.467 -1.503 12.148 1.00 7.15 C ATOM 740 C ALA A 46 -0.241 -2.171 12.667 1.00 9.00 C ATOM 741 O ALA A 46 0.664 -1.567 13.241 1.00 11.15 O ATOM 742 CB ALA A 46 -2.776 -2.028 12.762 1.00 8.99 C ATOM 0 H ALA A 46 -1.648 -2.393 10.339 1.00 6.53 H new ATOM 0 HA ALA A 46 -1.317 -0.478 12.486 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -2.680 -2.065 13.847 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -3.596 -1.363 12.493 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -2.981 -3.029 12.381 1.00 8.99 H new ATOM 748 N GLY A 47 -0.246 -3.514 12.587 1.00 9.35 N ATOM 749 CA GLY A 47 0.800 -4.311 13.149 1.00 11.68 C ATOM 750 C GLY A 47 1.022 -5.630 12.492 1.00 11.14 C ATOM 751 O GLY A 47 2.151 -6.118 12.486 1.00 13.93 O ATOM 0 H GLY A 47 -0.982 -4.052 12.129 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.729 -3.743 13.107 1.00 11.68 H new ATOM 0 HA3 GLY A 47 0.578 -4.482 14.202 1.00 11.68 H new ATOM 755 N LYS A 48 -0.086 -6.302 12.132 1.00 10.47 N ATOM 756 CA LYS A 48 -0.087 -7.639 11.624 1.00 8.82 C ATOM 757 C LYS A 48 0.192 -7.638 10.161 1.00 7.68 C ATOM 758 O LYS A 48 -0.168 -6.741 9.400 1.00 6.47 O ATOM 759 CB LYS A 48 -1.449 -8.332 11.800 1.00 9.74 C ATOM 760 CG LYS A 48 -1.458 -9.818 11.437 1.00 14.14 C ATOM 761 CD LYS A 48 -2.882 -10.333 11.651 1.00 16.32 C ATOM 762 CE LYS A 48 -3.055 -11.792 11.223 1.00 20.04 C ATOM 763 NZ LYS A 48 -4.506 -12.086 11.215 1.00 23.92 N ATOM 0 H LYS A 48 -1.020 -5.897 12.198 1.00 10.47 H new ATOM 0 HA LYS A 48 0.679 -8.172 12.187 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -1.766 -8.223 12.837 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -2.187 -7.817 11.185 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -1.149 -9.962 10.402 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -0.753 -10.369 12.059 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -3.145 -10.234 12.704 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -3.577 -9.709 11.089 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -2.626 -11.955 10.234 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -2.533 -12.457 11.911 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -4.659 -13.074 10.927 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -4.895 -11.939 12.168 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -4.985 -11.452 10.544 1.00 23.92 H new ATOM 777 N GLN A 49 1.028 -8.583 9.696 1.00 8.89 N ATOM 778 CA GLN A 49 1.478 -8.457 8.344 1.00 7.18 C ATOM 779 C GLN A 49 0.572 -8.904 7.249 1.00 8.23 C ATOM 780 O GLN A 49 0.015 -9.998 7.314 1.00 9.70 O ATOM 781 CB GLN A 49 2.702 -9.382 8.241 1.00 11.67 C ATOM 782 CG GLN A 49 3.545 -9.567 6.978 1.00 15.82 C ATOM 783 CD GLN A 49 3.399 -10.898 6.255 1.00 20.21 C ATOM 784 OE1 GLN A 49 4.286 -11.743 6.371 1.00 23.23 O ATOM 785 NE2 GLN A 49 2.265 -11.170 5.556 1.00 20.67 N ATOM 0 H GLN A 49 1.376 -9.388 10.217 1.00 8.89 H new ATOM 0 HA GLN A 49 1.615 -7.387 8.189 1.00 7.18 H new ATOM 0 HB2 GLN A 49 3.392 -9.057 9.020 1.00 11.67 H new ATOM 0 HB3 GLN A 49 2.353 -10.376 8.519 1.00 11.67 H new ATOM 0 HG2 GLN A 49 3.293 -8.769 6.279 1.00 15.82 H new ATOM 0 HG3 GLN A 49 4.594 -9.437 7.245 1.00 15.82 H new ATOM 0 HE21 GLN A 49 1.538 -10.460 5.468 1.00 20.67 H new ATOM 0 HE22 GLN A 49 2.142 -12.084 5.120 1.00 20.67 H new ATOM 794 N LEU A 50 0.446 -8.059 6.209 1.00 6.51 N ATOM 795 CA LEU A 50 -0.486 -8.115 5.126 1.00 7.41 C ATOM 796 C LEU A 50 0.003 -8.884 3.947 1.00 8.27 C ATOM 797 O LEU A 50 1.209 -8.896 3.703 1.00 8.34 O ATOM 798 CB LEU A 50 -0.769 -6.687 4.629 1.00 7.13 C ATOM 799 CG LEU A 50 -1.497 -5.661 5.514 1.00 7.53 C ATOM 800 CD1 LEU A 50 -1.379 -4.220 4.989 1.00 9.11 C ATOM 801 CD2 LEU A 50 -2.993 -5.986 5.661 1.00 8.14 C ATOM 0 H LEU A 50 1.064 -7.253 6.121 1.00 6.51 H new ATOM 0 HA LEU A 50 -1.369 -8.616 5.522 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.192 -6.249 4.359 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -1.347 -6.780 3.709 1.00 7.13 H new ATOM 0 HG LEU A 50 -0.999 -5.730 6.481 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -1.913 -3.544 5.657 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -0.328 -3.933 4.947 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -1.812 -4.160 3.990 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -3.468 -5.236 6.294 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -3.464 -5.983 4.678 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -3.109 -6.970 6.115 1.00 8.14 H new ATOM 813 N GLU A 51 -0.840 -9.525 3.118 1.00 9.43 N ATOM 814 CA GLU A 51 -0.555 -10.268 1.930 1.00 11.90 C ATOM 815 C GLU A 51 -0.840 -9.433 0.730 1.00 11.49 C ATOM 816 O GLU A 51 -1.826 -8.700 0.664 1.00 9.88 O ATOM 817 CB GLU A 51 -1.263 -11.632 1.852 1.00 16.56 C ATOM 818 CG GLU A 51 -0.825 -12.562 2.985 1.00 26.06 C ATOM 819 CD GLU A 51 -1.536 -13.904 2.893 1.00 29.86 C ATOM 820 OE1 GLU A 51 -2.294 -14.206 1.933 1.00 32.13 O ATOM 821 OE2 GLU A 51 -1.347 -14.659 3.884 1.00 33.44 O ATOM 0 H GLU A 51 -1.842 -9.519 3.307 1.00 9.43 H new ATOM 0 HA GLU A 51 0.507 -10.510 1.962 1.00 11.90 H new ATOM 0 HB2 GLU A 51 -2.342 -11.485 1.898 1.00 16.56 H new ATOM 0 HB3 GLU A 51 -1.046 -12.100 0.892 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.253 -12.714 2.940 1.00 26.06 H new ATOM 0 HG3 GLU A 51 -1.041 -12.097 3.947 1.00 26.06 H new ATOM 828 N ASP A 52 0.022 -9.442 -0.303 1.00 12.71 N ATOM 829 CA ASP A 52 0.154 -8.415 -1.288 1.00 16.56 C ATOM 830 C ASP A 52 -1.066 -8.535 -2.135 1.00 15.83 C ATOM 831 O ASP A 52 -1.736 -7.575 -2.513 1.00 17.21 O ATOM 832 CB ASP A 52 1.393 -8.628 -2.174 1.00 21.05 C ATOM 833 CG ASP A 52 2.717 -8.147 -1.597 1.00 25.12 C ATOM 834 OD1 ASP A 52 2.737 -7.526 -0.501 1.00 28.37 O ATOM 835 OD2 ASP A 52 3.797 -8.388 -2.199 1.00 25.82 O ATOM 0 H ASP A 52 0.667 -10.217 -0.459 1.00 12.71 H new ATOM 0 HA ASP A 52 0.264 -7.439 -0.814 1.00 16.56 H new ATOM 0 HB2 ASP A 52 1.480 -9.692 -2.393 1.00 21.05 H new ATOM 0 HB3 ASP A 52 1.227 -8.120 -3.124 1.00 21.05 H new ATOM 840 N GLY A 53 -1.376 -9.753 -2.615 1.00 15.00 N ATOM 841 CA GLY A 53 -2.392 -9.925 -3.606 1.00 11.77 C ATOM 842 C GLY A 53 -3.707 -10.223 -2.972 1.00 11.10 C ATOM 843 O GLY A 53 -4.475 -10.952 -3.598 1.00 11.25 O ATOM 0 H GLY A 53 -0.924 -10.617 -2.317 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -2.472 -9.022 -4.211 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -2.116 -10.737 -4.279 1.00 11.77 H new ATOM 847 N ARG A 54 -3.998 -9.580 -1.827 1.00 8.53 N ATOM 848 CA ARG A 54 -5.229 -9.290 -1.158 1.00 9.05 C ATOM 849 C ARG A 54 -5.762 -7.952 -1.538 1.00 8.96 C ATOM 850 O ARG A 54 -5.006 -7.032 -1.847 1.00 11.60 O ATOM 851 CB ARG A 54 -4.996 -9.536 0.342 1.00 7.97 C ATOM 852 CG ARG A 54 -4.740 -11.039 0.476 1.00 9.62 C ATOM 853 CD ARG A 54 -4.980 -11.558 1.895 1.00 12.20 C ATOM 854 NE ARG A 54 -4.784 -13.033 1.832 1.00 18.23 N ATOM 855 CZ ARG A 54 -5.840 -13.878 1.643 1.00 22.08 C ATOM 856 NH1 ARG A 54 -7.124 -13.476 1.416 1.00 23.38 N ATOM 857 NH2 ARG A 54 -5.701 -15.222 1.838 1.00 25.50 N ATOM 0 H ARG A 54 -3.225 -9.199 -1.280 1.00 8.53 H new ATOM 0 HA ARG A 54 -6.037 -9.952 -1.470 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -4.146 -8.959 0.707 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -5.863 -9.232 0.929 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -5.388 -11.576 -0.217 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -3.712 -11.255 0.184 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -4.285 -11.102 2.600 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -5.986 -11.312 2.235 1.00 12.20 H new ATOM 0 HE ARG A 54 -3.845 -13.419 1.932 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -7.348 -12.482 1.378 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -7.860 -14.170 1.284 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -4.801 -15.605 2.128 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -6.497 -15.843 1.694 1.00 25.50 H new ATOM 871 N THR A 55 -7.092 -7.763 -1.474 1.00 9.05 N ATOM 872 CA THR A 55 -7.645 -6.550 -1.990 1.00 9.03 C ATOM 873 C THR A 55 -7.842 -5.646 -0.821 1.00 8.15 C ATOM 874 O THR A 55 -7.737 -6.005 0.350 1.00 5.91 O ATOM 875 CB THR A 55 -8.938 -6.645 -2.744 1.00 11.15 C ATOM 876 OG1 THR A 55 -10.022 -7.205 -2.018 1.00 11.95 O ATOM 877 CG2 THR A 55 -8.685 -7.510 -3.991 1.00 11.71 C ATOM 0 H THR A 55 -7.763 -8.423 -1.081 1.00 9.05 H new ATOM 0 HA THR A 55 -6.937 -6.194 -2.739 1.00 9.03 H new ATOM 0 HB THR A 55 -9.239 -5.624 -2.977 1.00 11.15 H new ATOM 0 HG1 THR A 55 -10.820 -7.225 -2.586 1.00 11.95 H new ATOM 0 HG21 THR A 55 -9.608 -7.600 -4.564 1.00 11.71 H new ATOM 0 HG22 THR A 55 -7.918 -7.043 -4.609 1.00 11.71 H new ATOM 0 HG23 THR A 55 -8.350 -8.501 -3.685 1.00 11.71 H new ATOM 885 N LEU A 56 -8.191 -4.386 -1.134 1.00 6.91 N ATOM 886 CA LEU A 56 -8.556 -3.428 -0.136 1.00 8.29 C ATOM 887 C LEU A 56 -9.633 -3.924 0.766 1.00 8.05 C ATOM 888 O LEU A 56 -9.522 -3.982 1.990 1.00 10.17 O ATOM 889 CB LEU A 56 -8.987 -2.083 -0.745 1.00 6.60 C ATOM 890 CG LEU A 56 -7.681 -1.362 -1.117 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.871 -0.626 -2.454 1.00 8.64 C ATOM 892 CD2 LEU A 56 -7.262 -0.287 -0.100 1.00 9.85 C ATOM 0 H LEU A 56 -8.221 -4.027 -2.088 1.00 6.91 H new ATOM 0 HA LEU A 56 -7.652 -3.273 0.454 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -9.616 -2.233 -1.623 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -9.569 -1.498 -0.032 1.00 6.60 H new ATOM 0 HG LEU A 56 -6.915 -2.137 -1.154 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.947 -0.113 -2.722 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -8.125 -1.345 -3.232 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -8.675 0.103 -2.357 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -6.333 0.180 -0.426 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -8.043 0.470 -0.028 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -7.113 -0.748 0.876 1.00 9.85 H new ATOM 904 N SER A 57 -10.708 -4.495 0.195 1.00 8.92 N ATOM 905 CA SER A 57 -11.931 -4.933 0.794 1.00 9.00 C ATOM 906 C SER A 57 -11.867 -6.309 1.362 1.00 9.44 C ATOM 907 O SER A 57 -12.675 -6.638 2.229 1.00 10.91 O ATOM 908 CB SER A 57 -12.977 -4.763 -0.320 1.00 10.32 C ATOM 909 OG SER A 57 -14.293 -4.813 0.212 1.00 13.59 O ATOM 0 H SER A 57 -10.717 -4.669 -0.810 1.00 8.92 H new ATOM 0 HA SER A 57 -12.183 -4.346 1.677 1.00 9.00 H new ATOM 0 HB2 SER A 57 -12.822 -3.812 -0.829 1.00 10.32 H new ATOM 0 HB3 SER A 57 -12.851 -5.548 -1.066 1.00 10.32 H new ATOM 0 HG SER A 57 -14.943 -4.701 -0.513 1.00 13.59 H new ATOM 915 N ASP A 58 -10.806 -7.083 1.073 1.00 9.11 N ATOM 916 CA ASP A 58 -10.480 -8.268 1.805 1.00 7.91 C ATOM 917 C ASP A 58 -10.144 -7.886 3.205 1.00 9.12 C ATOM 918 O ASP A 58 -10.615 -8.442 4.196 1.00 8.61 O ATOM 919 CB ASP A 58 -9.258 -8.898 1.115 1.00 8.41 C ATOM 920 CG ASP A 58 -9.243 -10.394 1.398 1.00 11.50 C ATOM 921 OD1 ASP A 58 -10.309 -11.036 1.202 1.00 11.70 O ATOM 922 OD2 ASP A 58 -8.206 -10.954 1.845 1.00 10.05 O ATOM 0 H ASP A 58 -10.158 -6.880 0.312 1.00 9.11 H new ATOM 0 HA ASP A 58 -11.309 -8.975 1.826 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -9.299 -8.719 0.041 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -8.340 -8.437 1.480 1.00 8.41 H new ATOM 927 N TYR A 59 -9.293 -6.879 3.473 1.00 7.97 N ATOM 928 CA TYR A 59 -8.818 -6.438 4.747 1.00 8.45 C ATOM 929 C TYR A 59 -9.654 -5.340 5.311 1.00 10.98 C ATOM 930 O TYR A 59 -9.320 -4.760 6.342 1.00 12.95 O ATOM 931 CB TYR A 59 -7.384 -5.883 4.732 1.00 7.94 C ATOM 932 CG TYR A 59 -6.370 -6.974 4.780 1.00 6.91 C ATOM 933 CD1 TYR A 59 -6.284 -7.746 5.915 1.00 6.98 C ATOM 934 CD2 TYR A 59 -5.518 -7.214 3.728 1.00 4.59 C ATOM 935 CE1 TYR A 59 -5.471 -8.853 5.959 1.00 6.52 C ATOM 936 CE2 TYR A 59 -4.656 -8.285 3.753 1.00 5.39 C ATOM 937 CZ TYR A 59 -4.670 -9.091 4.867 1.00 6.76 C ATOM 938 OH TYR A 59 -3.623 -10.035 4.929 1.00 7.63 O ATOM 0 H TYR A 59 -8.899 -6.318 2.717 1.00 7.97 H new ATOM 0 HA TYR A 59 -8.863 -7.346 5.349 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -7.234 -5.286 3.832 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -7.243 -5.217 5.583 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -6.865 -7.478 6.785 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -5.526 -6.554 2.873 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -5.462 -9.509 6.817 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -3.991 -8.486 2.926 1.00 5.39 H new ATOM 0 HH TYR A 59 -3.989 -10.937 4.820 1.00 7.63 H new ATOM 948 N ASN A 60 -10.834 -5.108 4.708 1.00 12.38 N ATOM 949 CA ASN A 60 -11.875 -4.231 5.149 1.00 13.94 C ATOM 950 C ASN A 60 -11.390 -2.826 5.248 1.00 14.16 C ATOM 951 O ASN A 60 -11.890 -2.017 6.028 1.00 14.26 O ATOM 952 CB ASN A 60 -12.633 -4.712 6.397 1.00 19.23 C ATOM 953 CG ASN A 60 -13.103 -6.139 6.152 1.00 22.65 C ATOM 954 OD1 ASN A 60 -14.061 -6.457 5.449 1.00 25.45 O ATOM 955 ND2 ASN A 60 -12.383 -7.110 6.775 1.00 24.09 N ATOM 0 H ASN A 60 -11.079 -5.576 3.836 1.00 12.38 H new ATOM 0 HA ASN A 60 -12.639 -4.255 4.372 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -11.986 -4.671 7.273 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -13.484 -4.061 6.598 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -12.639 -8.090 6.657 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -11.587 -6.858 7.360 1.00 24.09 H new ATOM 962 N ILE A 61 -10.426 -2.457 4.385 1.00 11.08 N ATOM 963 CA ILE A 61 -9.883 -1.137 4.303 1.00 11.78 C ATOM 964 C ILE A 61 -10.792 -0.302 3.469 1.00 13.74 C ATOM 965 O ILE A 61 -11.031 -0.625 2.306 1.00 14.60 O ATOM 966 CB ILE A 61 -8.485 -1.199 3.761 1.00 11.80 C ATOM 967 CG1 ILE A 61 -7.562 -2.161 4.527 1.00 11.56 C ATOM 968 CG2 ILE A 61 -7.901 0.222 3.841 1.00 13.29 C ATOM 969 CD1 ILE A 61 -6.154 -2.258 3.940 1.00 11.42 C ATOM 0 H ILE A 61 -10.008 -3.105 3.717 1.00 11.08 H new ATOM 0 HA ILE A 61 -9.816 -0.676 5.288 1.00 11.78 H new ATOM 0 HB ILE A 61 -8.539 -1.579 2.741 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -7.492 -1.835 5.565 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -8.012 -3.154 4.535 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.882 0.219 3.455 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -8.512 0.901 3.246 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -7.895 0.555 4.879 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -5.560 -2.954 4.532 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -6.212 -2.614 2.911 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -5.684 -1.275 3.957 1.00 11.42 H new ATOM 981 N GLN A 62 -11.312 0.787 4.063 1.00 13.97 N ATOM 982 CA GLN A 62 -12.193 1.720 3.433 1.00 15.52 C ATOM 983 C GLN A 62 -11.509 2.965 2.984 1.00 13.94 C ATOM 984 O GLN A 62 -10.286 3.100 3.000 1.00 12.15 O ATOM 985 CB GLN A 62 -13.235 2.267 4.423 1.00 19.53 C ATOM 986 CG GLN A 62 -13.960 1.190 5.233 1.00 26.38 C ATOM 987 CD GLN A 62 -14.602 0.206 4.265 1.00 30.61 C ATOM 988 OE1 GLN A 62 -15.355 0.612 3.381 1.00 33.23 O ATOM 989 NE2 GLN A 62 -14.313 -1.108 4.463 1.00 32.71 N ATOM 0 H GLN A 62 -11.107 1.028 5.033 1.00 13.97 H new ATOM 0 HA GLN A 62 -12.614 1.150 2.605 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -12.740 2.952 5.112 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -13.973 2.849 3.871 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -13.259 0.673 5.889 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -14.719 1.643 5.871 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -13.680 -1.383 5.214 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -14.729 -1.818 3.860 1.00 32.71 H new ATOM 998 N LYS A 63 -12.239 3.993 2.517 1.00 11.73 N ATOM 999 CA LYS A 63 -11.724 5.262 2.104 1.00 11.97 C ATOM 1000 C LYS A 63 -11.183 6.127 3.189 1.00 10.41 C ATOM 1001 O LYS A 63 -11.638 6.080 4.331 1.00 9.59 O ATOM 1002 CB LYS A 63 -12.730 6.094 1.290 1.00 13.73 C ATOM 1003 CG LYS A 63 -13.888 6.725 2.066 1.00 16.98 C ATOM 1004 CD LYS A 63 -14.772 7.504 1.091 1.00 20.19 C ATOM 1005 CE LYS A 63 -16.016 8.033 1.808 1.00 23.42 C ATOM 1006 NZ LYS A 63 -16.722 9.060 1.010 1.00 25.97 N ATOM 0 H LYS A 63 -13.253 3.934 2.422 1.00 11.73 H new ATOM 0 HA LYS A 63 -10.886 4.960 1.475 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -12.183 6.891 0.787 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -13.149 5.455 0.513 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -14.470 5.952 2.568 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -13.505 7.389 2.841 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -14.210 8.334 0.664 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -15.068 6.860 0.263 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -16.694 7.205 2.015 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -15.727 8.457 2.770 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -17.558 9.391 1.532 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -16.084 9.862 0.834 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -17.021 8.650 0.102 1.00 25.97 H new ATOM 1020 N GLU A 64 -10.206 6.967 2.805 1.00 10.04 N ATOM 1021 CA GLU A 64 -9.518 7.947 3.587 1.00 10.94 C ATOM 1022 C GLU A 64 -8.677 7.330 4.650 1.00 9.74 C ATOM 1023 O GLU A 64 -8.238 8.036 5.557 1.00 9.42 O ATOM 1024 CB GLU A 64 -10.466 9.082 4.010 1.00 18.31 C ATOM 1025 CG GLU A 64 -11.154 9.666 2.775 1.00 24.16 C ATOM 1026 CD GLU A 64 -11.898 10.973 3.008 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -11.170 11.996 2.895 1.00 32.61 O ATOM 1028 OE2 GLU A 64 -13.136 10.937 3.238 1.00 31.72 O ATOM 0 H GLU A 64 -9.864 6.956 1.844 1.00 10.04 H new ATOM 0 HA GLU A 64 -8.774 8.452 2.970 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -11.212 8.704 4.709 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -9.908 9.861 4.530 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -10.403 9.826 2.002 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -11.858 8.929 2.388 1.00 24.16 H new ATOM 1035 N SER A 65 -8.299 6.043 4.551 1.00 6.85 N ATOM 1036 CA SER A 65 -7.494 5.320 5.486 1.00 6.90 C ATOM 1037 C SER A 65 -6.035 5.449 5.215 1.00 4.72 C ATOM 1038 O SER A 65 -5.604 5.591 4.072 1.00 3.91 O ATOM 1039 CB SER A 65 -7.696 3.796 5.450 1.00 7.28 C ATOM 1040 OG SER A 65 -9.085 3.528 5.563 1.00 10.56 O ATOM 0 H SER A 65 -8.578 5.466 3.757 1.00 6.85 H new ATOM 0 HA SER A 65 -7.808 5.759 6.433 1.00 6.90 H new ATOM 0 HB2 SER A 65 -7.304 3.383 4.521 1.00 7.28 H new ATOM 0 HB3 SER A 65 -7.150 3.321 6.265 1.00 7.28 H new ATOM 0 HG SER A 65 -9.462 3.373 4.672 1.00 10.56 H new ATOM 1046 N THR A 66 -5.286 5.494 6.332 1.00 4.48 N ATOM 1047 CA THR A 66 -3.875 5.730 6.356 1.00 3.80 C ATOM 1048 C THR A 66 -3.204 4.404 6.455 1.00 4.60 C ATOM 1049 O THR A 66 -3.395 3.619 7.383 1.00 5.33 O ATOM 1050 CB THR A 66 -3.584 6.533 7.589 1.00 2.85 C ATOM 1051 OG1 THR A 66 -4.372 7.715 7.600 1.00 2.15 O ATOM 1052 CG2 THR A 66 -2.116 6.991 7.613 1.00 3.40 C ATOM 0 H THR A 66 -5.683 5.360 7.262 1.00 4.48 H new ATOM 0 HA THR A 66 -3.527 6.259 5.469 1.00 3.80 H new ATOM 0 HB THR A 66 -3.805 5.896 8.445 1.00 2.85 H new ATOM 0 HG1 THR A 66 -4.176 8.231 8.410 1.00 2.15 H new ATOM 0 HG21 THR A 66 -1.931 7.571 8.517 1.00 3.40 H new ATOM 0 HG22 THR A 66 -1.462 6.119 7.601 1.00 3.40 H new ATOM 0 HG23 THR A 66 -1.913 7.608 6.738 1.00 3.40 H new ATOM 1060 N LEU A 67 -2.338 4.128 5.464 1.00 4.17 N ATOM 1061 CA LEU A 67 -1.259 3.190 5.426 1.00 3.85 C ATOM 1062 C LEU A 67 0.005 3.914 5.736 1.00 3.80 C ATOM 1063 O LEU A 67 0.109 5.135 5.840 1.00 5.54 O ATOM 1064 CB LEU A 67 -1.166 2.385 4.119 1.00 7.18 C ATOM 1065 CG LEU A 67 -2.376 1.442 4.005 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -3.320 2.006 2.931 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -1.999 0.016 3.567 1.00 8.12 C ATOM 0 H LEU A 67 -2.407 4.629 4.578 1.00 4.17 H new ATOM 0 HA LEU A 67 -1.449 2.429 6.183 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -1.138 3.062 3.265 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -0.241 1.809 4.100 1.00 7.18 H new ATOM 0 HG LEU A 67 -2.830 1.384 4.994 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -4.188 1.354 2.831 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -3.648 3.004 3.222 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -2.795 2.060 1.977 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -2.899 -0.596 3.507 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -1.518 0.051 2.590 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -1.313 -0.418 4.294 1.00 8.12 H new ATOM 1079 N HIS A 68 1.076 3.152 6.022 1.00 2.94 N ATOM 1080 CA HIS A 68 2.404 3.639 6.235 1.00 4.17 C ATOM 1081 C HIS A 68 3.419 2.780 5.563 1.00 5.32 C ATOM 1082 O HIS A 68 3.395 1.551 5.510 1.00 7.70 O ATOM 1083 CB HIS A 68 2.699 3.617 7.744 1.00 5.57 C ATOM 1084 CG HIS A 68 4.046 4.137 8.148 1.00 9.95 C ATOM 1085 ND1 HIS A 68 4.594 5.366 7.842 1.00 13.74 N ATOM 1086 CD2 HIS A 68 5.003 3.417 8.793 1.00 12.79 C ATOM 1087 CE1 HIS A 68 5.892 5.302 8.244 1.00 14.75 C ATOM 1088 NE2 HIS A 68 6.150 4.178 8.887 1.00 16.30 N ATOM 0 H HIS A 68 1.011 2.138 6.109 1.00 2.94 H new ATOM 0 HA HIS A 68 2.464 4.646 5.823 1.00 4.17 H new ATOM 0 HB2 HIS A 68 1.935 4.204 8.254 1.00 5.57 H new ATOM 0 HB3 HIS A 68 2.604 2.591 8.100 1.00 5.57 H new ATOM 0 HD1 HIS A 68 4.123 6.158 7.405 1.00 13.74 H new ATOM 0 HD2 HIS A 68 4.884 2.412 9.170 1.00 12.79 H new ATOM 0 HE1 HIS A 68 6.622 6.076 8.060 1.00 14.75 H new ATOM 1096 N LEU A 69 4.327 3.462 4.844 1.00 5.29 N ATOM 1097 CA LEU A 69 5.314 2.944 3.948 1.00 3.97 C ATOM 1098 C LEU A 69 6.520 2.645 4.770 1.00 5.07 C ATOM 1099 O LEU A 69 7.009 3.589 5.388 1.00 4.34 O ATOM 1100 CB LEU A 69 5.655 3.878 2.775 1.00 6.08 C ATOM 1101 CG LEU A 69 6.922 3.539 1.971 1.00 7.37 C ATOM 1102 CD1 LEU A 69 6.880 2.326 1.026 1.00 9.96 C ATOM 1103 CD2 LEU A 69 7.325 4.675 1.015 1.00 6.87 C ATOM 0 H LEU A 69 4.373 4.480 4.897 1.00 5.29 H new ATOM 0 HA LEU A 69 4.918 2.051 3.465 1.00 3.97 H new ATOM 0 HB2 LEU A 69 4.808 3.886 2.089 1.00 6.08 H new ATOM 0 HB3 LEU A 69 5.760 4.891 3.165 1.00 6.08 H new ATOM 0 HG LEU A 69 7.605 3.342 2.798 1.00 7.37 H new ATOM 0 HD11 LEU A 69 7.845 2.216 0.531 1.00 9.96 H new ATOM 0 HD12 LEU A 69 6.662 1.425 1.600 1.00 9.96 H new ATOM 0 HD13 LEU A 69 6.103 2.476 0.276 1.00 9.96 H new ATOM 0 HD21 LEU A 69 8.224 4.390 0.469 1.00 6.87 H new ATOM 0 HD22 LEU A 69 6.516 4.860 0.309 1.00 6.87 H new ATOM 0 HD23 LEU A 69 7.521 5.581 1.589 1.00 6.87 H new ATOM 1115 N VAL A 70 6.986 1.383 4.773 1.00 4.29 N ATOM 1116 CA VAL A 70 8.165 0.876 5.403 1.00 6.26 C ATOM 1117 C VAL A 70 9.179 0.411 4.415 1.00 9.22 C ATOM 1118 O VAL A 70 8.968 -0.545 3.670 1.00 9.36 O ATOM 1119 CB VAL A 70 7.746 -0.314 6.214 1.00 8.69 C ATOM 1120 CG1 VAL A 70 8.869 -1.134 6.871 1.00 9.76 C ATOM 1121 CG2 VAL A 70 6.924 0.220 7.400 1.00 8.54 C ATOM 0 H VAL A 70 6.482 0.644 4.282 1.00 4.29 H new ATOM 0 HA VAL A 70 8.613 1.671 5.999 1.00 6.26 H new ATOM 0 HB VAL A 70 7.235 -0.967 5.507 1.00 8.69 H new ATOM 0 HG11 VAL A 70 8.435 -1.965 7.427 1.00 9.76 H new ATOM 0 HG12 VAL A 70 9.535 -1.522 6.100 1.00 9.76 H new ATOM 0 HG13 VAL A 70 9.434 -0.497 7.552 1.00 9.76 H new ATOM 0 HG21 VAL A 70 6.596 -0.614 8.021 1.00 8.54 H new ATOM 0 HG22 VAL A 70 7.540 0.895 7.995 1.00 8.54 H new ATOM 0 HG23 VAL A 70 6.053 0.758 7.026 1.00 8.54 H new ATOM 1131 N LEU A 71 10.363 1.028 4.255 1.00 12.71 N ATOM 1132 CA LEU A 71 11.304 0.750 3.214 1.00 16.06 C ATOM 1133 C LEU A 71 12.172 -0.416 3.539 1.00 18.09 C ATOM 1134 O LEU A 71 12.878 -0.368 4.546 1.00 19.26 O ATOM 1135 CB LEU A 71 12.100 2.013 2.846 1.00 17.10 C ATOM 1136 CG LEU A 71 12.994 1.972 1.595 1.00 19.37 C ATOM 1137 CD1 LEU A 71 12.250 2.045 0.251 1.00 19.57 C ATOM 1138 CD2 LEU A 71 13.917 3.202 1.608 1.00 17.51 C ATOM 0 H LEU A 71 10.681 1.762 4.888 1.00 12.71 H new ATOM 0 HA LEU A 71 10.747 0.457 2.324 1.00 16.06 H new ATOM 0 HB2 LEU A 71 11.389 2.829 2.720 1.00 17.10 H new ATOM 0 HB3 LEU A 71 12.731 2.268 3.697 1.00 17.10 H new ATOM 0 HG LEU A 71 13.505 1.011 1.652 1.00 19.37 H new ATOM 0 HD11 LEU A 71 12.970 2.009 -0.566 1.00 19.57 H new ATOM 0 HD12 LEU A 71 11.565 1.201 0.168 1.00 19.57 H new ATOM 0 HD13 LEU A 71 11.687 2.977 0.197 1.00 19.57 H new ATOM 0 HD21 LEU A 71 14.557 3.186 0.726 1.00 17.51 H new ATOM 0 HD22 LEU A 71 13.314 4.110 1.602 1.00 17.51 H new ATOM 0 HD23 LEU A 71 14.535 3.183 2.505 1.00 17.51 H new ATOM 1150 N ARG A 72 12.178 -1.509 2.755 1.00 21.47 N ATOM 1151 CA ARG A 72 12.970 -2.692 2.887 1.00 25.83 C ATOM 1152 C ARG A 72 13.981 -2.820 1.800 1.00 27.74 C ATOM 1153 O ARG A 72 13.714 -2.294 0.721 1.00 30.65 O ATOM 1154 CB ARG A 72 12.046 -3.920 2.843 1.00 28.49 C ATOM 1155 CG ARG A 72 12.729 -5.289 2.826 1.00 31.79 C ATOM 1156 CD ARG A 72 11.898 -6.388 3.491 1.00 34.05 C ATOM 1157 NE ARG A 72 10.637 -6.624 2.732 1.00 35.08 N ATOM 1158 CZ ARG A 72 10.017 -7.840 2.731 1.00 34.67 C ATOM 1159 NH1 ARG A 72 10.262 -8.848 3.618 1.00 35.02 N ATOM 1160 NH2 ARG A 72 8.982 -8.064 1.870 1.00 34.97 N ATOM 0 H ARG A 72 11.562 -1.567 1.944 1.00 21.47 H new ATOM 0 HA ARG A 72 13.502 -2.628 3.836 1.00 25.83 H new ATOM 0 HB2 ARG A 72 11.384 -3.880 3.708 1.00 28.49 H new ATOM 0 HB3 ARG A 72 11.417 -3.842 1.956 1.00 28.49 H new ATOM 0 HG2 ARG A 72 12.934 -5.572 1.794 1.00 31.79 H new ATOM 0 HG3 ARG A 72 13.691 -5.214 3.333 1.00 31.79 H new ATOM 0 HD2 ARG A 72 12.477 -7.310 3.540 1.00 34.05 H new ATOM 0 HD3 ARG A 72 11.664 -6.104 4.517 1.00 34.05 H new ATOM 0 HE ARG A 72 10.227 -5.857 2.200 1.00 35.08 H new ATOM 0 HH11 ARG A 72 10.956 -8.722 4.355 1.00 35.02 H new ATOM 0 HH12 ARG A 72 9.751 -9.728 3.544 1.00 35.02 H new ATOM 0 HH21 ARG A 72 8.678 -7.326 1.235 1.00 34.97 H new ATOM 0 HH22 ARG A 72 8.512 -8.969 1.862 1.00 34.97 H new ATOM 1174 N LEU A 73 15.127 -3.465 2.081 1.00 28.93 N ATOM 1175 CA LEU A 73 16.195 -3.767 1.179 1.00 30.76 C ATOM 1176 C LEU A 73 16.017 -4.996 0.356 1.00 32.18 C ATOM 1177 O LEU A 73 15.755 -4.879 -0.840 1.00 32.31 O ATOM 1178 CB LEU A 73 17.460 -3.878 2.047 1.00 30.53 C ATOM 1179 CG LEU A 73 18.795 -4.106 1.318 1.00 30.16 C ATOM 1180 CD1 LEU A 73 19.391 -2.755 0.889 1.00 29.11 C ATOM 1181 CD2 LEU A 73 19.732 -4.924 2.223 1.00 29.57 C ATOM 0 H LEU A 73 15.322 -3.804 3.023 1.00 28.93 H new ATOM 0 HA LEU A 73 16.246 -2.972 0.435 1.00 30.76 H new ATOM 0 HB2 LEU A 73 17.548 -2.964 2.635 1.00 30.53 H new ATOM 0 HB3 LEU A 73 17.316 -4.697 2.751 1.00 30.53 H new ATOM 0 HG LEU A 73 18.645 -4.683 0.405 1.00 30.16 H new ATOM 0 HD11 LEU A 73 20.337 -2.922 0.373 1.00 29.11 H new ATOM 0 HD12 LEU A 73 18.697 -2.247 0.219 1.00 29.11 H new ATOM 0 HD13 LEU A 73 19.563 -2.137 1.770 1.00 29.11 H new ATOM 0 HD21 LEU A 73 20.680 -5.089 1.711 1.00 29.57 H new ATOM 0 HD22 LEU A 73 19.910 -4.379 3.150 1.00 29.57 H new ATOM 0 HD23 LEU A 73 19.271 -5.885 2.450 1.00 29.57 H new ATOM 1193 N ARG A 74 15.965 -6.177 0.996 1.00 33.82 N ATOM 1194 CA ARG A 74 15.669 -7.434 0.382 1.00 35.33 C ATOM 1195 C ARG A 74 15.061 -8.282 1.445 1.00 36.22 C ATOM 1196 O ARG A 74 15.284 -8.092 2.640 1.00 36.70 O ATOM 1197 CB ARG A 74 16.982 -8.067 -0.109 1.00 36.91 C ATOM 1198 CG ARG A 74 16.995 -9.360 -0.926 1.00 38.62 C ATOM 1199 CD ARG A 74 16.214 -9.312 -2.241 1.00 39.75 C ATOM 1200 NE ARG A 74 16.759 -8.180 -3.042 1.00 41.13 N ATOM 1201 CZ ARG A 74 16.052 -7.217 -3.703 1.00 41.91 C ATOM 1202 NH1 ARG A 74 14.689 -7.155 -3.656 1.00 42.75 N ATOM 1203 NH2 ARG A 74 16.691 -6.179 -4.317 1.00 41.93 N ATOM 0 H ARG A 74 16.139 -6.259 1.998 1.00 33.82 H new ATOM 0 HA ARG A 74 14.995 -7.329 -0.468 1.00 35.33 H new ATOM 0 HB2 ARG A 74 17.493 -7.311 -0.706 1.00 36.91 H new ATOM 0 HB3 ARG A 74 17.596 -8.245 0.774 1.00 36.91 H new ATOM 0 HG2 ARG A 74 18.030 -9.620 -1.147 1.00 38.62 H new ATOM 0 HG3 ARG A 74 16.589 -10.163 -0.311 1.00 38.62 H new ATOM 0 HD2 ARG A 74 16.318 -10.251 -2.784 1.00 39.75 H new ATOM 0 HD3 ARG A 74 15.150 -9.170 -2.051 1.00 39.75 H new ATOM 0 HE ARG A 74 17.775 -8.117 -3.103 1.00 41.13 H new ATOM 0 HH11 ARG A 74 14.166 -7.843 -3.114 1.00 42.75 H new ATOM 0 HH12 ARG A 74 14.194 -6.421 -4.163 1.00 42.75 H new ATOM 0 HH21 ARG A 74 17.709 -6.116 -4.285 1.00 41.93 H new ATOM 0 HH22 ARG A 74 16.151 -5.466 -4.808 1.00 41.93 H new ATOM 1217 N GLY A 75 14.230 -9.283 1.104 1.00 36.31 N ATOM 1218 CA GLY A 75 13.721 -10.266 2.009 1.00 36.07 C ATOM 1219 C GLY A 75 12.718 -11.147 1.348 1.00 36.16 C ATOM 1220 O GLY A 75 12.560 -11.057 0.131 1.00 36.26 O ATOM 0 H GLY A 75 13.897 -9.413 0.149 1.00 36.31 H new ATOM 0 HA2 GLY A 75 14.543 -10.871 2.391 1.00 36.07 H new ATOM 0 HA3 GLY A 75 13.264 -9.771 2.866 1.00 36.07 H new ATOM 1224 N GLY A 76 12.125 -12.082 2.112 1.00 36.05 N ATOM 1225 CA GLY A 76 11.268 -13.124 1.637 1.00 36.19 C ATOM 1226 C GLY A 76 10.411 -13.801 2.697 1.00 36.20 C ATOM 1227 O GLY A 76 9.166 -13.878 2.514 1.00 36.13 O ATOM 1228 OXT GLY A 76 11.040 -14.401 3.609 1.00 36.27 O ATOM 0 H GLY A 76 12.252 -12.112 3.124 1.00 36.05 H new ATOM 0 HA2 GLY A 76 10.610 -12.710 0.873 1.00 36.19 H new ATOM 0 HA3 GLY A 76 11.882 -13.883 1.152 1.00 36.19 H new TER 1232 GLY A 76