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 Set 1.1: A 7 THR OG1 : rot 180:sc= -0.0121 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 6 LYS NZ :NH3+ -177:sc= 0.925 (180deg=-0.0236) USER MOD Set 2.2: A 12 THR OG1 : rot -1:sc= 0.846 USER MOD Single : A 1 MET CE :methyl 158:sc=-0.00183 (180deg=-0.868) USER MOD Single : A 1 MET N :NH3+ 170:sc= 1.36 (180deg=1.17) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 11 LYS NZ :NH3+ 140:sc= 1.09 (180deg=-0.626!) 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= 0.0723 USER MOD Single : A 25 ASN : amide:sc=-0.00638 X(o=-0.0064,f=-0.089) USER MOD Single : A 27 LYS NZ :NH3+ -166:sc= 1.55 (180deg=0.947) USER MOD Single : A 29 LYS NZ :NH3+ 162:sc= 0.562 (180deg=0.421) USER MOD Single : A 31 GLN : amide:sc= -0.16 K(o=-0.16,f=-1.4) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 41 GLN : amide:sc= 0.484 K(o=0.48,f=-3.4!) 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 55 THR OG1 : rot -52:sc= 1.16 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 60:sc= 0.488 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 74:sc= 1.33 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.070 -6.756 -4.752 1.00 9.67 N ATOM 2 CA MET A 1 11.917 -7.113 -3.335 1.00 10.38 C ATOM 3 C MET A 1 10.481 -7.494 -2.903 1.00 9.62 C ATOM 4 O MET A 1 9.519 -6.964 -3.440 1.00 9.62 O ATOM 5 CB MET A 1 12.462 -5.853 -2.438 1.00 13.77 C ATOM 6 CG MET A 1 11.452 -4.789 -2.221 1.00 16.29 C ATOM 7 SD MET A 1 12.097 -3.244 -1.487 1.00 17.17 S ATOM 8 CE MET A 1 10.583 -2.322 -1.168 1.00 16.11 C ATOM 0 H1 MET A 1 13.017 -6.356 -4.909 1.00 9.67 H new ATOM 0 H2 MET A 1 11.951 -7.606 -5.339 1.00 9.67 H new ATOM 0 H3 MET A 1 11.350 -6.052 -5.012 1.00 9.67 H new ATOM 0 HA MET A 1 12.500 -8.020 -3.171 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.796 -6.226 -1.470 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.333 -5.419 -2.930 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.986 -4.552 -3.177 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.668 -5.181 -1.573 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.768 -1.573 -0.398 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.258 -1.828 -2.084 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.805 -3.006 -0.829 1.00 16.11 H new ATOM 20 N GLN A 2 10.229 -8.372 -1.892 1.00 9.27 N ATOM 21 CA GLN A 2 8.915 -8.812 -1.446 1.00 9.07 C ATOM 22 C GLN A 2 8.419 -7.945 -0.289 1.00 8.72 C ATOM 23 O GLN A 2 9.211 -7.348 0.447 1.00 8.22 O ATOM 24 CB GLN A 2 8.974 -10.276 -0.907 1.00 14.46 C ATOM 25 CG GLN A 2 7.614 -10.948 -0.856 1.00 17.01 C ATOM 26 CD GLN A 2 7.758 -12.365 -0.251 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.280 -12.436 0.872 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.333 -13.413 -0.982 1.00 19.49 N ATOM 0 H GLN A 2 10.983 -8.800 -1.355 1.00 9.27 H new ATOM 0 HA GLN A 2 8.249 -8.738 -2.306 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.639 -10.863 -1.540 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.408 -10.271 0.093 1.00 14.46 H new ATOM 0 HG2 GLN A 2 6.926 -10.353 -0.256 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.190 -11.011 -1.858 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.914 -13.259 -1.899 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.430 -14.361 -0.619 1.00 19.49 H new ATOM 37 N ILE A 3 7.095 -7.695 -0.120 1.00 5.87 N ATOM 38 CA ILE A 3 6.503 -6.911 0.921 1.00 5.07 C ATOM 39 C ILE A 3 5.240 -7.564 1.382 1.00 4.01 C ATOM 40 O ILE A 3 4.778 -8.538 0.734 1.00 4.61 O ATOM 41 CB ILE A 3 6.158 -5.417 0.694 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.287 -5.176 -0.533 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.476 -4.685 0.544 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.630 -3.811 -0.566 1.00 10.83 C ATOM 0 H ILE A 3 6.397 -8.071 -0.761 1.00 5.87 H new ATOM 0 HA ILE A 3 7.327 -6.885 1.634 1.00 5.07 H new ATOM 0 HB ILE A 3 5.575 -5.056 1.542 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.898 -5.295 -1.428 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.512 -5.942 -0.571 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.286 -3.624 0.381 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.068 -4.813 1.450 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.023 -5.091 -0.307 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.028 -3.719 -1.470 1.00 10.83 H new ATOM 0 HD12 ILE A 3 3.991 -3.694 0.309 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.398 -3.037 -0.561 1.00 10.83 H new ATOM 56 N PHE A 4 4.508 -7.122 2.464 1.00 4.55 N ATOM 57 CA PHE A 4 3.329 -7.699 2.972 1.00 4.68 C ATOM 58 C PHE A 4 2.361 -6.575 3.275 1.00 5.30 C ATOM 59 O PHE A 4 2.745 -5.498 3.811 1.00 5.58 O ATOM 60 CB PHE A 4 3.660 -8.430 4.327 1.00 4.83 C ATOM 61 CG PHE A 4 4.796 -9.474 4.078 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.604 -10.728 3.441 1.00 6.69 C ATOM 63 CD2 PHE A 4 6.054 -9.105 4.537 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.730 -11.550 3.247 1.00 9.10 C ATOM 65 CE2 PHE A 4 7.167 -9.961 4.316 1.00 10.61 C ATOM 66 CZ PHE A 4 7.034 -11.153 3.655 1.00 8.90 C ATOM 0 H PHE A 4 4.792 -6.300 2.997 1.00 4.55 H new ATOM 0 HA PHE A 4 2.910 -8.405 2.255 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.973 -7.706 5.079 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.770 -8.927 4.714 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.623 -11.042 3.115 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.186 -8.170 5.061 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.600 -12.512 2.774 1.00 9.10 H new ATOM 0 HE2 PHE A 4 8.140 -9.664 4.678 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.894 -11.774 3.449 1.00 8.90 H new ATOM 76 N VAL A 5 1.076 -6.729 2.899 1.00 4.44 N ATOM 77 CA VAL A 5 0.083 -5.766 3.222 1.00 3.87 C ATOM 78 C VAL A 5 -0.993 -6.528 4.044 1.00 4.93 C ATOM 79 O VAL A 5 -1.544 -7.570 3.664 1.00 6.84 O ATOM 80 CB VAL A 5 -0.560 -5.098 1.950 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.555 -3.908 2.302 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.595 -4.597 1.065 1.00 9.13 C ATOM 0 H VAL A 5 0.730 -7.528 2.368 1.00 4.44 H new ATOM 0 HA VAL A 5 0.527 -4.943 3.782 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.169 -5.839 1.432 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.964 -3.491 1.382 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.368 -4.285 2.922 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.016 -3.131 2.844 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.189 -4.126 0.170 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.190 -3.871 1.619 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.225 -5.439 0.778 1.00 9.13 H new ATOM 92 N LYS A 6 -1.260 -6.061 5.265 1.00 6.04 N ATOM 93 CA LYS A 6 -2.202 -6.681 6.193 1.00 6.12 C ATOM 94 C LYS A 6 -3.425 -5.829 6.307 1.00 6.57 C ATOM 95 O LYS A 6 -3.314 -4.635 6.612 1.00 5.76 O ATOM 96 CB LYS A 6 -1.616 -6.976 7.606 1.00 7.45 C ATOM 97 CG LYS A 6 -0.464 -7.967 7.458 1.00 11.12 C ATOM 98 CD LYS A 6 0.145 -8.320 8.836 1.00 14.54 C ATOM 99 CE LYS A 6 -0.533 -9.362 9.635 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.411 -10.732 8.975 1.00 20.55 N ATOM 0 H LYS A 6 -0.817 -5.223 5.642 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.448 -7.656 5.772 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.265 -6.054 8.070 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.387 -7.387 8.257 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.821 -8.875 6.971 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.306 -7.541 6.814 1.00 11.12 H new ATOM 0 HD2 LYS A 6 1.176 -8.636 8.677 1.00 14.54 H new ATOM 0 HD3 LYS A 6 0.179 -7.408 9.432 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.099 -9.397 10.634 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.586 -9.105 9.754 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.939 -11.434 9.532 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.801 -10.689 8.012 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.591 -11.008 8.931 1.00 20.55 H new ATOM 114 N THR A 7 -4.656 -6.429 6.184 1.00 7.41 N ATOM 115 CA THR A 7 -5.892 -5.735 6.386 1.00 7.48 C ATOM 116 C THR A 7 -6.385 -5.755 7.811 1.00 8.75 C ATOM 117 O THR A 7 -5.841 -6.515 8.657 1.00 8.58 O ATOM 118 CB THR A 7 -7.087 -6.230 5.464 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.622 -7.480 5.870 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.479 -6.279 4.044 1.00 9.17 C ATOM 0 H THR A 7 -4.774 -7.412 5.940 1.00 7.41 H new ATOM 0 HA THR A 7 -5.620 -4.717 6.105 1.00 7.48 H new ATOM 0 HB THR A 7 -7.944 -5.560 5.522 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.354 -7.733 5.269 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.237 -6.613 3.335 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.131 -5.285 3.763 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.639 -6.974 4.031 1.00 9.17 H new ATOM 128 N LEU A 8 -7.398 -4.924 8.146 1.00 9.84 N ATOM 129 CA LEU A 8 -8.007 -4.879 9.436 1.00 14.15 C ATOM 130 C LEU A 8 -8.797 -6.125 9.880 1.00 17.37 C ATOM 131 O LEU A 8 -8.995 -6.303 11.080 1.00 17.01 O ATOM 132 CB LEU A 8 -8.894 -3.689 9.478 1.00 16.63 C ATOM 133 CG LEU A 8 -8.154 -2.359 9.328 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.137 -1.238 9.748 1.00 19.31 C ATOM 135 CD2 LEU A 8 -6.859 -2.239 10.105 1.00 18.59 C ATOM 0 H LEU A 8 -7.804 -4.260 7.487 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.181 -4.832 10.146 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.636 -3.773 8.684 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.438 -3.686 10.423 1.00 16.63 H new ATOM 0 HG LEU A 8 -7.843 -2.280 8.286 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -8.646 -0.270 9.655 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.015 -1.263 9.102 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.443 -1.392 10.783 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -6.418 -1.258 9.927 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -7.061 -2.359 11.169 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -6.165 -3.014 9.778 1.00 18.59 H new ATOM 147 N THR A 9 -9.093 -7.045 8.934 1.00 18.33 N ATOM 148 CA THR A 9 -9.718 -8.361 9.304 1.00 19.24 C ATOM 149 C THR A 9 -8.738 -9.461 9.401 1.00 19.48 C ATOM 150 O THR A 9 -9.131 -10.599 9.509 1.00 23.14 O ATOM 151 CB THR A 9 -10.871 -8.733 8.368 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.466 -8.626 7.050 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.962 -7.726 8.626 1.00 19.70 C ATOM 0 H THR A 9 -8.921 -6.920 7.936 1.00 18.33 H new ATOM 0 HA THR A 9 -10.130 -8.219 10.303 1.00 19.24 H new ATOM 0 HB THR A 9 -11.204 -9.756 8.544 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.209 -8.867 6.459 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.816 -7.942 7.983 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.270 -7.783 9.670 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.590 -6.724 8.412 1.00 19.70 H new ATOM 161 N GLY A 10 -7.390 -9.156 9.340 1.00 19.43 N ATOM 162 CA GLY A 10 -6.335 -10.197 9.417 1.00 18.74 C ATOM 163 C GLY A 10 -5.995 -10.837 8.155 1.00 17.62 C ATOM 164 O GLY A 10 -5.187 -11.719 8.158 1.00 19.74 O ATOM 0 H GLY A 10 -7.031 -8.207 9.239 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.433 -9.746 9.831 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.658 -10.966 10.119 1.00 18.74 H new ATOM 168 N LYS A 11 -6.595 -10.462 6.976 1.00 13.56 N ATOM 169 CA LYS A 11 -6.075 -10.801 5.653 1.00 11.91 C ATOM 170 C LYS A 11 -4.623 -10.230 5.424 1.00 10.18 C ATOM 171 O LYS A 11 -4.209 -9.228 5.940 1.00 9.10 O ATOM 172 CB LYS A 11 -6.990 -10.307 4.522 1.00 13.43 C ATOM 173 CG LYS A 11 -6.677 -11.245 3.301 1.00 16.69 C ATOM 174 CD LYS A 11 -7.757 -11.094 2.198 1.00 17.92 C ATOM 175 CE LYS A 11 -7.715 -12.255 1.164 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.719 -11.948 0.110 1.00 21.93 N ATOM 0 H LYS A 11 -7.455 -9.915 6.944 1.00 13.56 H new ATOM 0 HA LYS A 11 -6.039 -11.890 5.625 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -8.040 -10.370 4.808 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.788 -9.264 4.279 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.697 -11.001 2.892 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.634 -12.282 3.635 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.743 -11.059 2.661 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.614 -10.145 1.681 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.719 -12.347 0.730 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.942 -13.206 1.645 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.334 -12.203 -0.822 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.586 -12.494 0.287 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.940 -10.932 0.126 1.00 21.93 H new ATOM 190 N THR A 12 -3.777 -11.004 4.708 1.00 9.63 N ATOM 191 CA THR A 12 -2.388 -10.632 4.364 1.00 9.85 C ATOM 192 C THR A 12 -2.271 -10.966 2.931 1.00 11.66 C ATOM 193 O THR A 12 -2.498 -12.064 2.469 1.00 12.33 O ATOM 194 CB THR A 12 -1.412 -11.551 5.105 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.527 -11.492 6.507 1.00 10.91 O ATOM 196 CG2 THR A 12 0.013 -11.059 4.824 1.00 9.63 C ATOM 0 H THR A 12 -4.046 -11.920 4.347 1.00 9.63 H new ATOM 0 HA THR A 12 -2.173 -9.592 4.609 1.00 9.85 H new ATOM 0 HB THR A 12 -1.633 -12.561 4.760 1.00 10.85 H new ATOM 0 HG1 THR A 12 -2.219 -10.842 6.751 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.728 -11.699 5.342 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.205 -11.094 3.752 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.120 -10.034 5.178 1.00 9.63 H new ATOM 204 N ILE A 13 -1.794 -9.967 2.194 1.00 10.42 N ATOM 205 CA ILE A 13 -1.609 -10.103 0.726 1.00 11.84 C ATOM 206 C ILE A 13 -0.137 -9.693 0.417 1.00 10.55 C ATOM 207 O ILE A 13 0.499 -8.817 0.959 1.00 11.92 O ATOM 208 CB ILE A 13 -2.724 -9.521 -0.108 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.979 -8.098 0.318 1.00 14.87 C ATOM 210 CG2 ILE A 13 -4.082 -10.339 -0.004 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.806 -7.244 -0.681 1.00 16.46 C ATOM 0 H ILE A 13 -1.527 -9.058 2.571 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.722 -11.135 0.395 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.395 -9.571 -1.146 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.498 -8.111 1.276 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -2.019 -7.608 0.482 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.840 -9.866 -0.628 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.918 -11.361 -0.345 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.421 -10.352 1.032 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.933 -6.238 -0.281 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.282 -7.192 -1.635 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.784 -7.702 -0.829 1.00 16.46 H new ATOM 223 N THR A 14 0.528 -10.560 -0.377 1.00 9.39 N ATOM 224 CA THR A 14 1.979 -10.571 -0.480 1.00 9.63 C ATOM 225 C THR A 14 2.324 -10.078 -1.896 1.00 11.20 C ATOM 226 O THR A 14 2.000 -10.703 -2.912 1.00 11.63 O ATOM 227 CB THR A 14 2.623 -11.964 -0.208 1.00 10.38 C ATOM 228 OG1 THR A 14 2.373 -12.380 1.138 1.00 16.30 O ATOM 229 CG2 THR A 14 4.128 -12.008 -0.513 1.00 11.66 C ATOM 0 H THR A 14 0.066 -11.262 -0.955 1.00 9.39 H new ATOM 0 HA THR A 14 2.391 -9.923 0.293 1.00 9.63 H new ATOM 0 HB THR A 14 2.147 -12.662 -0.897 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.783 -13.257 1.291 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.513 -13.006 -0.302 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.293 -11.770 -1.564 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.647 -11.280 0.110 1.00 11.66 H new ATOM 237 N LEU A 15 3.070 -8.908 -2.015 1.00 8.29 N ATOM 238 CA LEU A 15 3.341 -8.337 -3.297 1.00 9.03 C ATOM 239 C LEU A 15 4.874 -8.289 -3.529 1.00 8.59 C ATOM 240 O LEU A 15 5.671 -8.338 -2.603 1.00 7.79 O ATOM 241 CB LEU A 15 2.637 -6.945 -3.509 1.00 11.08 C ATOM 242 CG LEU A 15 1.157 -6.876 -2.968 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.686 -5.376 -2.882 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.197 -7.766 -3.794 1.00 15.27 C ATOM 0 H LEU A 15 3.462 -8.393 -1.227 1.00 8.29 H new ATOM 0 HA LEU A 15 2.903 -8.980 -4.061 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.228 -6.173 -3.015 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.633 -6.711 -4.574 1.00 11.08 H new ATOM 0 HG LEU A 15 1.134 -7.286 -1.958 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.337 -5.337 -2.508 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.341 -4.827 -2.206 1.00 15.88 H new ATOM 0 HD13 LEU A 15 0.727 -4.924 -3.873 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.811 -7.689 -3.387 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.196 -7.434 -4.832 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.529 -8.803 -3.745 1.00 15.27 H new ATOM 256 N GLU A 16 5.367 -8.197 -4.778 1.00 11.04 N ATOM 257 CA GLU A 16 6.731 -7.880 -5.106 1.00 11.50 C ATOM 258 C GLU A 16 6.847 -6.637 -5.878 1.00 10.13 C ATOM 259 O GLU A 16 6.090 -6.357 -6.775 1.00 9.83 O ATOM 260 CB GLU A 16 7.410 -9.059 -5.868 1.00 17.22 C ATOM 261 CG GLU A 16 7.382 -10.463 -5.223 1.00 23.33 C ATOM 262 CD GLU A 16 8.508 -11.342 -5.853 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.248 -11.819 -6.973 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.635 -11.543 -5.296 1.00 28.90 O ATOM 0 H GLU A 16 4.788 -8.351 -5.603 1.00 11.04 H new ATOM 0 HA GLU A 16 7.252 -7.724 -4.161 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.941 -9.135 -6.849 1.00 17.22 H new ATOM 0 HB3 GLU A 16 8.453 -8.790 -6.034 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.526 -10.384 -4.146 1.00 23.33 H new ATOM 0 HG3 GLU A 16 6.409 -10.929 -5.381 1.00 23.33 H new ATOM 271 N VAL A 17 7.885 -5.826 -5.530 1.00 8.99 N ATOM 272 CA VAL A 17 8.010 -4.383 -5.916 1.00 8.85 C ATOM 273 C VAL A 17 9.543 -4.073 -6.024 1.00 8.04 C ATOM 274 O VAL A 17 10.426 -4.835 -5.584 1.00 8.99 O ATOM 275 CB VAL A 17 7.438 -3.424 -4.845 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.928 -3.705 -4.720 1.00 12.05 C ATOM 277 CG2 VAL A 17 8.162 -3.537 -3.457 1.00 10.54 C ATOM 0 H VAL A 17 8.669 -6.156 -4.967 1.00 8.99 H new ATOM 0 HA VAL A 17 7.458 -4.230 -6.843 1.00 8.85 H new ATOM 0 HB VAL A 17 7.613 -2.397 -5.166 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.495 -3.042 -3.970 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.445 -3.530 -5.681 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.774 -4.742 -4.420 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.711 -2.837 -2.753 1.00 10.54 H new ATOM 0 HG22 VAL A 17 8.060 -4.553 -3.075 1.00 10.54 H new ATOM 0 HG23 VAL A 17 9.219 -3.300 -3.578 1.00 10.54 H new ATOM 287 N GLU A 18 9.855 -2.765 -6.465 1.00 7.29 N ATOM 288 CA GLU A 18 11.232 -2.252 -6.312 1.00 7.08 C ATOM 289 C GLU A 18 11.129 -0.837 -5.768 1.00 6.45 C ATOM 290 O GLU A 18 10.099 -0.159 -5.858 1.00 5.28 O ATOM 291 CB GLU A 18 12.094 -2.326 -7.611 1.00 10.28 C ATOM 292 CG GLU A 18 11.467 -1.432 -8.774 1.00 12.65 C ATOM 293 CD GLU A 18 12.338 -1.635 -10.034 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.558 -1.230 -9.998 1.00 14.33 O ATOM 295 OE2 GLU A 18 11.863 -2.159 -11.026 1.00 18.17 O ATOM 0 H GLU A 18 9.193 -2.119 -6.895 1.00 7.29 H new ATOM 0 HA GLU A 18 11.770 -2.897 -5.617 1.00 7.08 H new ATOM 0 HB2 GLU A 18 13.108 -1.989 -7.397 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.166 -3.361 -7.944 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.435 -1.725 -8.969 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.451 -0.381 -8.484 1.00 12.65 H new ATOM 302 N PRO A 19 12.137 -0.358 -5.050 1.00 7.24 N ATOM 303 CA PRO A 19 12.055 0.907 -4.299 1.00 7.07 C ATOM 304 C PRO A 19 11.605 2.200 -5.041 1.00 6.65 C ATOM 305 O PRO A 19 10.893 3.022 -4.406 1.00 6.37 O ATOM 306 CB PRO A 19 13.469 1.043 -3.729 1.00 7.61 C ATOM 307 CG PRO A 19 13.875 -0.399 -3.501 1.00 8.16 C ATOM 308 CD PRO A 19 13.255 -1.196 -4.630 1.00 7.49 C ATOM 0 HA PRO A 19 11.242 0.836 -3.576 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.139 1.547 -4.425 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.479 1.618 -2.803 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.960 -0.503 -3.501 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.521 -0.755 -2.533 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.962 -1.362 -5.443 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.920 -2.177 -4.294 1.00 7.49 H new ATOM 316 N SER A 20 11.960 2.364 -6.326 1.00 6.80 N ATOM 317 CA SER A 20 11.460 3.412 -7.221 1.00 6.28 C ATOM 318 C SER A 20 9.976 3.298 -7.607 1.00 8.45 C ATOM 319 O SER A 20 9.312 4.262 -8.161 1.00 7.26 O ATOM 320 CB SER A 20 12.223 3.566 -8.574 1.00 8.57 C ATOM 321 OG SER A 20 12.444 2.312 -9.199 1.00 11.13 O ATOM 0 H SER A 20 12.629 1.745 -6.784 1.00 6.80 H new ATOM 0 HA SER A 20 11.630 4.280 -6.583 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.651 4.210 -9.243 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.179 4.058 -8.398 1.00 8.57 H new ATOM 0 HG SER A 20 12.922 2.447 -10.044 1.00 11.13 H new ATOM 327 N ASP A 21 9.317 2.109 -7.355 1.00 7.50 N ATOM 328 CA ASP A 21 7.895 1.978 -7.663 1.00 7.70 C ATOM 329 C ASP A 21 7.014 2.862 -6.820 1.00 7.08 C ATOM 330 O ASP A 21 7.205 3.048 -5.619 1.00 8.11 O ATOM 331 CB ASP A 21 7.417 0.527 -7.516 1.00 11.00 C ATOM 332 CG ASP A 21 7.852 -0.324 -8.662 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.862 0.227 -9.829 1.00 14.36 O ATOM 334 OD2 ASP A 21 8.059 -1.562 -8.523 1.00 18.03 O ATOM 0 H ASP A 21 9.752 1.277 -6.956 1.00 7.50 H new ATOM 0 HA ASP A 21 7.803 2.300 -8.700 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.805 0.110 -6.587 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.330 0.509 -7.444 1.00 11.00 H new ATOM 339 N THR A 22 6.007 3.502 -7.403 1.00 5.37 N ATOM 340 CA THR A 22 5.108 4.341 -6.734 1.00 6.01 C ATOM 341 C THR A 22 4.150 3.678 -5.760 1.00 8.01 C ATOM 342 O THR A 22 3.852 2.535 -5.890 1.00 8.11 O ATOM 343 CB THR A 22 4.224 5.344 -7.553 1.00 8.92 C ATOM 344 OG1 THR A 22 3.481 4.721 -8.594 1.00 10.22 O ATOM 345 CG2 THR A 22 5.127 6.372 -8.276 1.00 9.65 C ATOM 0 H THR A 22 5.814 3.425 -8.402 1.00 5.37 H new ATOM 0 HA THR A 22 5.891 4.903 -6.225 1.00 6.01 H new ATOM 0 HB THR A 22 3.549 5.790 -6.823 1.00 8.92 H new ATOM 0 HG1 THR A 22 2.950 5.396 -9.066 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.507 7.066 -8.843 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.710 6.925 -7.540 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.801 5.850 -8.955 1.00 9.65 H new ATOM 353 N ILE A 23 3.615 4.430 -4.790 1.00 8.32 N ATOM 354 CA ILE A 23 2.503 4.074 -3.902 1.00 9.92 C ATOM 355 C ILE A 23 1.203 3.780 -4.697 1.00 10.01 C ATOM 356 O ILE A 23 0.557 2.759 -4.392 1.00 8.71 O ATOM 357 CB ILE A 23 2.212 5.133 -2.798 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.504 5.479 -2.041 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.059 4.662 -1.915 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.362 4.326 -1.484 1.00 12.30 C ATOM 0 H ILE A 23 3.972 5.365 -4.592 1.00 8.32 H new ATOM 0 HA ILE A 23 2.833 3.167 -3.396 1.00 9.92 H new ATOM 0 HB ILE A 23 1.878 6.070 -3.242 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.133 6.067 -2.710 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.236 6.126 -1.206 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.862 5.408 -1.145 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.166 4.525 -2.525 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.325 3.716 -1.443 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.237 4.735 -0.978 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.773 3.743 -0.776 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.684 3.683 -2.303 1.00 12.30 H new ATOM 372 N GLU A 24 0.899 4.538 -5.786 1.00 9.54 N ATOM 373 CA GLU A 24 -0.099 4.207 -6.822 1.00 11.81 C ATOM 374 C GLU A 24 0.193 2.799 -7.422 1.00 11.14 C ATOM 375 O GLU A 24 -0.721 2.016 -7.576 1.00 10.62 O ATOM 376 CB GLU A 24 -0.174 5.273 -7.964 1.00 19.24 C ATOM 377 CG GLU A 24 -1.388 5.021 -8.855 1.00 27.76 C ATOM 378 CD GLU A 24 -1.343 5.834 -10.137 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.359 5.616 -10.905 1.00 34.80 O ATOM 380 OE2 GLU A 24 -2.275 6.629 -10.407 1.00 36.51 O ATOM 0 H GLU A 24 1.364 5.428 -5.966 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.071 4.204 -6.329 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.234 6.272 -7.533 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.737 5.238 -8.562 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.440 3.961 -9.102 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.296 5.265 -8.305 1.00 27.76 H new ATOM 387 N ASN A 25 1.412 2.462 -7.744 1.00 9.43 N ATOM 388 CA ASN A 25 1.684 1.089 -8.227 1.00 10.96 C ATOM 389 C ASN A 25 1.438 -0.029 -7.211 1.00 9.68 C ATOM 390 O ASN A 25 0.961 -1.108 -7.594 1.00 9.33 O ATOM 391 CB ASN A 25 3.029 1.055 -8.851 1.00 16.78 C ATOM 392 CG ASN A 25 3.192 -0.182 -9.743 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.407 -0.401 -10.718 1.00 25.66 O ATOM 394 ND2 ASN A 25 4.313 -0.934 -9.558 1.00 24.70 N ATOM 0 H ASN A 25 2.224 3.078 -7.692 1.00 9.43 H new ATOM 0 HA ASN A 25 0.935 0.858 -8.985 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.181 1.957 -9.443 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.794 1.051 -8.074 1.00 16.78 H new ATOM 0 HD21 ASN A 25 4.534 -1.688 -10.208 1.00 24.70 H new ATOM 0 HD22 ASN A 25 4.931 -0.743 -8.769 1.00 24.70 H new ATOM 401 N VAL A 26 1.686 0.242 -5.911 1.00 6.52 N ATOM 402 CA VAL A 26 1.376 -0.842 -4.988 1.00 5.53 C ATOM 403 C VAL A 26 -0.145 -1.024 -4.853 1.00 4.42 C ATOM 404 O VAL A 26 -0.703 -2.142 -4.773 1.00 3.40 O ATOM 405 CB VAL A 26 1.968 -0.611 -3.603 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.549 -1.596 -2.529 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.533 -0.753 -3.798 1.00 8.12 C ATOM 0 H VAL A 26 2.059 1.106 -5.518 1.00 6.52 H new ATOM 0 HA VAL A 26 1.825 -1.742 -5.409 1.00 5.53 H new ATOM 0 HB VAL A 26 1.616 0.359 -3.251 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.031 -1.334 -1.587 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.467 -1.561 -2.405 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.848 -2.602 -2.822 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.034 -0.600 -2.842 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.764 -1.750 -4.173 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.880 -0.007 -4.513 1.00 8.12 H new ATOM 417 N LYS A 27 -0.868 0.093 -4.947 1.00 2.64 N ATOM 418 CA LYS A 27 -2.327 0.106 -4.962 1.00 4.14 C ATOM 419 C LYS A 27 -2.872 -0.629 -6.221 1.00 5.58 C ATOM 420 O LYS A 27 -3.901 -1.268 -6.136 1.00 4.11 O ATOM 421 CB LYS A 27 -2.971 1.515 -4.947 1.00 3.97 C ATOM 422 CG LYS A 27 -2.611 2.266 -3.698 1.00 7.45 C ATOM 423 CD LYS A 27 -3.225 3.660 -3.570 1.00 9.02 C ATOM 424 CE LYS A 27 -2.955 4.524 -2.330 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.059 5.488 -2.273 1.00 15.47 N ATOM 0 H LYS A 27 -0.451 1.021 -5.015 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.602 -0.397 -4.035 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.640 2.078 -5.820 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.055 1.423 -5.019 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.917 1.672 -2.837 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.526 2.360 -3.651 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.901 4.234 -4.438 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.306 3.543 -3.651 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.920 3.914 -1.427 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.994 5.033 -2.408 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.821 6.249 -1.605 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.215 5.893 -3.218 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.924 5.006 -1.956 1.00 15.47 H new ATOM 439 N ALA A 28 -2.222 -0.552 -7.415 1.00 6.61 N ATOM 440 CA ALA A 28 -2.630 -1.199 -8.579 1.00 7.74 C ATOM 441 C ALA A 28 -2.468 -2.666 -8.576 1.00 9.17 C ATOM 442 O ALA A 28 -3.314 -3.395 -9.078 1.00 11.45 O ATOM 443 CB ALA A 28 -1.747 -0.707 -9.753 1.00 7.68 C ATOM 0 H ALA A 28 -1.372 -0.002 -7.541 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.692 -0.968 -8.666 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.054 -1.205 -10.673 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.862 0.371 -9.868 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.703 -0.940 -9.545 1.00 7.68 H new ATOM 449 N LYS A 29 -1.344 -3.203 -7.905 1.00 8.96 N ATOM 450 CA LYS A 29 -1.033 -4.617 -7.508 1.00 7.90 C ATOM 451 C LYS A 29 -2.051 -5.125 -6.523 1.00 6.92 C ATOM 452 O LYS A 29 -2.549 -6.231 -6.608 1.00 6.87 O ATOM 453 CB LYS A 29 0.392 -4.583 -6.849 1.00 10.28 C ATOM 454 CG LYS A 29 1.592 -4.342 -7.861 1.00 14.94 C ATOM 455 CD LYS A 29 3.040 -4.376 -7.252 1.00 19.69 C ATOM 456 CE LYS A 29 4.017 -4.176 -8.370 1.00 22.63 C ATOM 457 NZ LYS A 29 4.293 -5.476 -8.963 1.00 24.98 N ATOM 0 H LYS A 29 -0.588 -2.582 -7.618 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.058 -5.283 -8.370 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.409 -3.796 -6.095 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.558 -5.527 -6.329 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.534 -5.097 -8.645 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.446 -3.374 -8.339 1.00 14.94 H new ATOM 0 HD2 LYS A 29 3.156 -3.595 -6.500 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.221 -5.328 -6.753 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.608 -3.496 -9.117 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.936 -3.724 -7.997 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.711 -5.346 -9.906 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.958 -5.999 -8.359 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.407 -6.014 -9.048 1.00 24.98 H new ATOM 471 N ILE A 30 -2.448 -4.269 -5.543 1.00 4.57 N ATOM 472 CA ILE A 30 -3.602 -4.542 -4.600 1.00 5.58 C ATOM 473 C ILE A 30 -5.046 -4.608 -5.158 1.00 7.26 C ATOM 474 O ILE A 30 -5.783 -5.490 -4.779 1.00 9.46 O ATOM 475 CB ILE A 30 -3.594 -3.505 -3.385 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.309 -3.627 -2.600 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.836 -3.808 -2.481 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.137 -2.569 -1.504 1.00 2.00 C ATOM 0 H ILE A 30 -1.991 -3.373 -5.373 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.386 -5.570 -4.310 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.652 -2.482 -3.758 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.268 -4.616 -2.144 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.468 -3.559 -3.290 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.854 -3.112 -1.642 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.748 -3.694 -3.066 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.771 -4.829 -2.104 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.189 -2.729 -0.990 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.143 -1.576 -1.953 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.956 -2.649 -0.789 1.00 2.00 H new ATOM 490 N GLN A 31 -5.414 -3.777 -6.198 1.00 7.06 N ATOM 491 CA GLN A 31 -6.614 -3.889 -6.988 1.00 8.67 C ATOM 492 C GLN A 31 -6.572 -5.228 -7.748 1.00 10.90 C ATOM 493 O GLN A 31 -7.504 -5.934 -7.829 1.00 9.63 O ATOM 494 CB GLN A 31 -6.896 -2.633 -7.811 1.00 9.12 C ATOM 495 CG GLN A 31 -8.278 -2.597 -8.542 1.00 10.76 C ATOM 496 CD GLN A 31 -8.449 -1.451 -9.453 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.468 -0.766 -9.833 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.719 -1.157 -9.846 1.00 14.76 N ATOM 0 H GLN A 31 -4.831 -2.992 -6.488 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.499 -3.929 -6.354 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.832 -1.767 -7.152 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.108 -2.525 -8.557 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.401 -3.520 -9.109 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.071 -2.575 -7.795 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.498 -1.730 -9.523 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.891 -0.364 -10.464 1.00 14.76 H new ATOM 507 N ASP A 32 -5.375 -5.575 -8.186 1.00 10.93 N ATOM 508 CA ASP A 32 -5.298 -6.806 -8.879 1.00 14.01 C ATOM 509 C ASP A 32 -5.494 -8.033 -8.009 1.00 14.04 C ATOM 510 O ASP A 32 -5.991 -9.082 -8.411 1.00 13.39 O ATOM 511 CB ASP A 32 -3.965 -6.832 -9.647 1.00 18.01 C ATOM 512 CG ASP A 32 -3.926 -7.905 -10.733 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.784 -7.806 -11.658 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.071 -8.828 -10.755 1.00 25.17 O ATOM 0 H ASP A 32 -4.508 -5.049 -8.076 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.137 -6.860 -9.573 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.794 -5.856 -10.101 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.150 -7.004 -8.944 1.00 18.01 H new ATOM 519 N LYS A 33 -5.254 -7.918 -6.654 1.00 14.22 N ATOM 520 CA LYS A 33 -5.618 -8.959 -5.743 1.00 14.00 C ATOM 521 C LYS A 33 -7.048 -8.870 -5.374 1.00 12.37 C ATOM 522 O LYS A 33 -7.873 -9.741 -5.550 1.00 12.17 O ATOM 523 CB LYS A 33 -4.715 -8.878 -4.464 1.00 18.62 C ATOM 524 CG LYS A 33 -3.232 -9.130 -4.827 1.00 24.00 C ATOM 525 CD LYS A 33 -2.849 -10.515 -5.313 1.00 27.61 C ATOM 526 CE LYS A 33 -1.427 -10.548 -5.849 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.148 -11.825 -6.490 1.00 30.06 N ATOM 0 H LYS A 33 -4.814 -7.108 -6.218 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.462 -9.920 -6.233 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.820 -7.897 -4.000 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -5.046 -9.614 -3.732 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.950 -8.414 -5.599 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.629 -8.905 -3.947 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.946 -11.228 -4.494 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.540 -10.831 -6.094 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.284 -9.738 -6.564 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.722 -10.383 -5.034 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.172 -11.827 -6.849 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.264 -12.593 -5.799 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.808 -11.968 -7.281 1.00 30.06 H new ATOM 541 N GLU A 34 -7.396 -7.769 -4.713 1.00 10.11 N ATOM 542 CA GLU A 34 -8.616 -7.648 -3.943 1.00 10.07 C ATOM 543 C GLU A 34 -9.746 -6.861 -4.601 1.00 9.32 C ATOM 544 O GLU A 34 -10.763 -6.735 -3.985 1.00 11.61 O ATOM 545 CB GLU A 34 -8.243 -6.987 -2.631 1.00 14.77 C ATOM 546 CG GLU A 34 -7.324 -7.863 -1.766 1.00 18.75 C ATOM 547 CD GLU A 34 -7.845 -9.237 -1.365 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.824 -9.302 -0.664 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.380 -10.247 -1.928 1.00 25.19 O ATOM 0 H GLU A 34 -6.823 -6.925 -4.702 1.00 10.11 H new ATOM 0 HA GLU A 34 -9.020 -8.654 -3.830 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.747 -6.038 -2.835 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.151 -6.758 -2.073 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.386 -8.001 -2.303 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -7.091 -7.311 -0.855 1.00 18.75 H new ATOM 556 N GLY A 35 -9.624 -6.285 -5.810 1.00 7.22 N ATOM 557 CA GLY A 35 -10.708 -5.680 -6.562 1.00 6.29 C ATOM 558 C GLY A 35 -11.075 -4.260 -6.099 1.00 6.93 C ATOM 559 O GLY A 35 -11.887 -3.520 -6.678 1.00 7.41 O ATOM 0 H GLY A 35 -8.730 -6.233 -6.297 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.431 -5.647 -7.616 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.590 -6.316 -6.484 1.00 6.29 H new ATOM 563 N ILE A 36 -10.484 -3.728 -5.082 1.00 5.86 N ATOM 564 CA ILE A 36 -10.574 -2.355 -4.504 1.00 6.07 C ATOM 565 C ILE A 36 -10.039 -1.223 -5.466 1.00 6.36 C ATOM 566 O ILE A 36 -8.838 -1.266 -5.790 1.00 6.18 O ATOM 567 CB ILE A 36 -9.802 -2.292 -3.207 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.242 -3.560 -2.377 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.206 -0.972 -2.591 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.434 -3.658 -1.087 1.00 9.49 C ATOM 0 H ILE A 36 -9.831 -4.292 -4.538 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.636 -2.167 -4.343 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.715 -2.321 -3.284 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.305 -3.499 -2.144 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.098 -4.461 -2.973 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.690 -0.841 -1.640 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.936 -0.159 -3.265 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.283 -0.963 -2.424 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.749 -4.538 -0.526 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.374 -3.742 -1.327 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.600 -2.765 -0.485 1.00 9.49 H new ATOM 582 N PRO A 37 -10.765 -0.197 -5.827 1.00 8.65 N ATOM 583 CA PRO A 37 -10.329 1.087 -6.428 1.00 9.18 C ATOM 584 C PRO A 37 -9.155 1.671 -5.627 1.00 9.85 C ATOM 585 O PRO A 37 -9.317 1.848 -4.413 1.00 8.51 O ATOM 586 CB PRO A 37 -11.544 1.956 -6.473 1.00 11.42 C ATOM 587 CG PRO A 37 -12.727 0.958 -6.474 1.00 9.27 C ATOM 588 CD PRO A 37 -12.224 -0.231 -5.753 1.00 8.33 C ATOM 0 HA PRO A 37 -9.941 0.979 -7.441 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.588 2.624 -5.613 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.552 2.583 -7.364 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.600 1.381 -5.977 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.029 0.705 -7.490 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.557 -0.221 -4.715 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.611 -1.146 -6.203 1.00 8.33 H new ATOM 596 N PRO A 38 -8.005 2.003 -6.210 1.00 8.71 N ATOM 597 CA PRO A 38 -6.979 2.875 -5.595 1.00 9.08 C ATOM 598 C PRO A 38 -7.448 4.108 -4.804 1.00 9.28 C ATOM 599 O PRO A 38 -6.801 4.481 -3.841 1.00 6.50 O ATOM 600 CB PRO A 38 -5.974 3.186 -6.688 1.00 10.31 C ATOM 601 CG PRO A 38 -6.000 1.893 -7.602 1.00 10.81 C ATOM 602 CD PRO A 38 -7.476 1.476 -7.539 1.00 12.00 C ATOM 0 HA PRO A 38 -6.533 2.320 -4.769 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.255 4.078 -7.248 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.980 3.367 -6.278 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.682 2.110 -8.622 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.341 1.113 -7.221 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.036 1.895 -8.375 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.578 0.392 -7.598 1.00 12.00 H new ATOM 610 N ASP A 39 -8.586 4.703 -5.140 1.00 11.20 N ATOM 611 CA ASP A 39 -9.270 5.756 -4.396 1.00 14.96 C ATOM 612 C ASP A 39 -9.755 5.482 -3.017 1.00 13.99 C ATOM 613 O ASP A 39 -9.699 6.388 -2.209 1.00 13.75 O ATOM 614 CB ASP A 39 -10.406 6.284 -5.310 1.00 24.16 C ATOM 615 CG ASP A 39 -9.958 7.158 -6.462 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.339 8.174 -6.109 1.00 35.55 O ATOM 617 OD2 ASP A 39 -10.305 6.904 -7.654 1.00 34.22 O ATOM 0 H ASP A 39 -9.087 4.448 -5.991 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.500 6.494 -4.172 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.951 5.431 -5.714 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.108 6.850 -4.698 1.00 24.16 H new ATOM 622 N GLN A 40 -10.208 4.239 -2.675 1.00 11.60 N ATOM 623 CA GLN A 40 -10.643 3.925 -1.311 1.00 10.76 C ATOM 624 C GLN A 40 -9.442 3.374 -0.576 1.00 8.01 C ATOM 625 O GLN A 40 -9.511 3.300 0.644 1.00 8.96 O ATOM 626 CB GLN A 40 -11.734 2.783 -1.448 1.00 11.14 C ATOM 627 CG GLN A 40 -12.686 2.703 -0.217 1.00 14.85 C ATOM 628 CD GLN A 40 -13.651 1.496 -0.327 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.613 0.690 -1.263 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.475 1.253 0.685 1.00 18.16 N ATOM 0 H GLN A 40 -10.275 3.458 -3.328 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.044 4.790 -0.783 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.325 2.958 -2.347 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.234 1.823 -1.577 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.097 2.618 0.696 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.262 3.625 -0.140 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.525 1.903 1.470 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.058 0.416 0.678 1.00 18.16 H new ATOM 639 N GLN A 41 -8.283 3.115 -1.193 1.00 6.52 N ATOM 640 CA GLN A 41 -7.120 2.547 -0.564 1.00 3.87 C ATOM 641 C GLN A 41 -6.296 3.494 0.139 1.00 4.79 C ATOM 642 O GLN A 41 -5.375 4.167 -0.306 1.00 6.34 O ATOM 643 CB GLN A 41 -6.200 1.706 -1.487 1.00 4.20 C ATOM 644 CG GLN A 41 -6.888 0.497 -2.201 1.00 3.20 C ATOM 645 CD GLN A 41 -5.815 -0.246 -3.017 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.685 -0.454 -2.496 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.124 -0.691 -4.249 1.00 7.13 N ATOM 0 H GLN A 41 -8.140 3.309 -2.184 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.591 1.874 0.152 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.779 2.363 -2.248 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.366 1.329 -0.894 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.340 -0.171 -1.468 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.689 0.845 -2.853 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.047 -0.506 -4.641 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.435 -1.213 -4.790 1.00 7.13 H new ATOM 656 N ARG A 42 -6.391 3.508 1.490 1.00 5.73 N ATOM 657 CA ARG A 42 -5.480 4.242 2.388 1.00 6.97 C ATOM 658 C ARG A 42 -4.395 3.353 2.967 1.00 7.15 C ATOM 659 O ARG A 42 -4.633 2.376 3.660 1.00 7.33 O ATOM 660 CB ARG A 42 -6.245 5.053 3.434 1.00 13.23 C ATOM 661 CG ARG A 42 -5.463 5.969 4.348 1.00 21.27 C ATOM 662 CD ARG A 42 -6.276 6.652 5.426 1.00 26.14 C ATOM 663 NE ARG A 42 -7.014 7.792 4.747 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.026 8.473 5.235 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.808 8.039 6.235 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.371 9.619 4.627 1.00 36.39 N ATOM 0 H ARG A 42 -7.118 2.998 1.991 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.946 4.975 1.783 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.983 5.659 2.909 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.796 4.351 4.060 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.671 5.391 4.824 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -4.979 6.734 3.741 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.977 5.954 5.885 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.631 7.026 6.221 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.691 8.056 3.816 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.632 7.130 6.663 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.579 8.618 6.568 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.852 9.939 3.809 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.152 10.170 4.983 1.00 36.39 H new ATOM 680 N LEU A 43 -3.203 3.662 2.565 1.00 4.65 N ATOM 681 CA LEU A 43 -2.074 2.846 3.008 1.00 3.51 C ATOM 682 C LEU A 43 -1.262 3.381 4.127 1.00 5.56 C ATOM 683 O LEU A 43 -0.674 4.455 3.992 1.00 4.19 O ATOM 684 CB LEU A 43 -1.064 2.518 1.869 1.00 3.74 C ATOM 685 CG LEU A 43 -1.673 1.716 0.698 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.603 1.502 -0.315 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.210 0.337 1.042 1.00 6.41 C ATOM 0 H LEU A 43 -2.971 4.443 1.951 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.604 1.960 3.358 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.654 3.451 1.482 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.231 1.953 2.288 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.521 2.310 0.358 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.006 0.937 -1.156 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.238 2.467 -0.668 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.219 0.946 0.136 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.612 -0.131 0.144 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.404 -0.278 1.442 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.000 0.430 1.787 1.00 6.41 H new ATOM 699 N ILE A 44 -1.184 2.623 5.186 1.00 4.58 N ATOM 700 CA ILE A 44 -0.582 3.008 6.435 1.00 5.55 C ATOM 701 C ILE A 44 0.779 2.289 6.673 1.00 5.46 C ATOM 702 O ILE A 44 0.872 1.069 6.527 1.00 6.04 O ATOM 703 CB ILE A 44 -1.544 2.816 7.634 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.814 3.712 7.442 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.846 3.141 9.001 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.495 5.123 7.178 1.00 13.90 C ATOM 0 H ILE A 44 -1.556 1.674 5.203 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.375 4.076 6.361 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.840 1.767 7.663 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.406 3.319 6.615 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.434 3.648 8.336 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.555 2.994 9.816 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.009 2.479 9.140 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.506 4.177 8.999 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.419 5.688 7.055 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -1.929 5.531 8.015 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -1.900 5.197 6.268 1.00 13.90 H new ATOM 718 N PHE A 45 1.867 3.045 7.088 1.00 6.75 N ATOM 719 CA PHE A 45 3.083 2.389 7.447 1.00 4.70 C ATOM 720 C PHE A 45 3.862 3.266 8.465 1.00 6.34 C ATOM 721 O PHE A 45 3.917 4.493 8.254 1.00 5.45 O ATOM 722 CB PHE A 45 3.885 1.985 6.211 1.00 5.51 C ATOM 723 CG PHE A 45 5.394 2.029 6.328 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.061 3.243 6.244 1.00 5.87 C ATOM 725 CD2 PHE A 45 6.083 0.836 6.433 1.00 6.86 C ATOM 726 CE1 PHE A 45 7.409 3.218 6.369 1.00 6.64 C ATOM 727 CE2 PHE A 45 7.466 0.839 6.509 1.00 6.68 C ATOM 728 CZ PHE A 45 8.143 1.992 6.424 1.00 6.84 C ATOM 0 H PHE A 45 1.879 4.062 7.163 1.00 6.75 H new ATOM 0 HA PHE A 45 2.866 1.446 7.950 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.596 0.971 5.936 1.00 5.51 H new ATOM 0 HB3 PHE A 45 3.590 2.635 5.388 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.527 4.169 6.086 1.00 5.87 H new ATOM 0 HD2 PHE A 45 5.543 -0.099 6.456 1.00 6.86 H new ATOM 0 HE1 PHE A 45 7.946 4.153 6.429 1.00 6.64 H new ATOM 0 HE2 PHE A 45 8.000 -0.091 6.637 1.00 6.68 H new ATOM 0 HZ PHE A 45 9.223 1.995 6.398 1.00 6.84 H new ATOM 738 N ALA A 46 4.530 2.726 9.519 1.00 6.53 N ATOM 739 CA ALA A 46 5.250 3.480 10.498 1.00 7.15 C ATOM 740 C ALA A 46 4.796 4.839 10.980 1.00 9.00 C ATOM 741 O ALA A 46 5.523 5.838 10.855 1.00 11.15 O ATOM 742 CB ALA A 46 6.792 3.579 10.090 1.00 8.99 C ATOM 0 H ALA A 46 4.564 1.721 9.687 1.00 6.53 H new ATOM 0 HA ALA A 46 5.023 2.870 11.372 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.331 4.155 10.842 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.217 2.577 10.027 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.881 4.072 9.122 1.00 8.99 H new ATOM 748 N GLY A 47 3.531 4.894 11.442 1.00 9.35 N ATOM 749 CA GLY A 47 2.872 6.072 12.024 1.00 11.68 C ATOM 750 C GLY A 47 2.241 7.039 11.115 1.00 11.14 C ATOM 751 O GLY A 47 1.698 8.036 11.615 1.00 13.93 O ATOM 0 H GLY A 47 2.916 4.080 11.417 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.107 5.717 12.715 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.613 6.608 12.617 1.00 11.68 H new ATOM 755 N LYS A 48 2.140 6.796 9.793 1.00 10.47 N ATOM 756 CA LYS A 48 1.755 7.787 8.791 1.00 8.82 C ATOM 757 C LYS A 48 1.040 7.042 7.588 1.00 7.68 C ATOM 758 O LYS A 48 1.020 5.802 7.500 1.00 6.47 O ATOM 759 CB LYS A 48 2.974 8.628 8.164 1.00 9.74 C ATOM 760 CG LYS A 48 3.982 7.757 7.360 1.00 14.14 C ATOM 761 CD LYS A 48 5.114 8.663 6.821 1.00 16.32 C ATOM 762 CE LYS A 48 5.987 9.465 7.871 1.00 20.04 C ATOM 763 NZ LYS A 48 7.303 9.838 7.294 1.00 23.92 N ATOM 0 H LYS A 48 2.331 5.878 9.391 1.00 10.47 H new ATOM 0 HA LYS A 48 1.110 8.494 9.314 1.00 8.82 H new ATOM 0 HB2 LYS A 48 2.572 9.402 7.510 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.506 9.136 8.968 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.396 6.976 7.997 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.474 7.258 6.535 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.788 8.041 6.232 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.667 9.385 6.137 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.454 10.364 8.181 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.136 8.858 8.764 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.856 10.362 8.001 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.818 8.977 7.020 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.158 10.436 6.456 1.00 23.92 H new ATOM 777 N GLN A 49 0.498 7.845 6.614 1.00 8.89 N ATOM 778 CA GLN A 49 -0.193 7.420 5.427 1.00 7.18 C ATOM 779 C GLN A 49 0.883 7.554 4.243 1.00 8.23 C ATOM 780 O GLN A 49 1.751 8.457 4.218 1.00 9.70 O ATOM 781 CB GLN A 49 -1.422 8.399 5.069 1.00 11.67 C ATOM 782 CG GLN A 49 -2.274 7.933 3.874 1.00 15.82 C ATOM 783 CD GLN A 49 -3.235 9.005 3.313 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.170 9.396 3.993 1.00 23.23 O ATOM 785 NE2 GLN A 49 -2.993 9.530 2.084 1.00 20.67 N ATOM 0 H GLN A 49 0.556 8.861 6.676 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.589 6.414 5.564 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.065 8.492 5.945 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.029 9.393 4.855 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.608 7.607 3.075 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.857 7.064 4.177 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.207 9.190 1.530 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -3.598 10.264 1.715 1.00 20.67 H new ATOM 794 N LEU A 50 0.907 6.691 3.236 1.00 6.51 N ATOM 795 CA LEU A 50 1.785 6.667 2.079 1.00 7.41 C ATOM 796 C LEU A 50 1.048 7.324 0.954 1.00 8.27 C ATOM 797 O LEU A 50 -0.068 6.959 0.624 1.00 8.34 O ATOM 798 CB LEU A 50 2.269 5.221 1.666 1.00 7.13 C ATOM 799 CG LEU A 50 2.784 4.312 2.876 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.018 2.890 2.407 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.016 5.034 3.396 1.00 9.11 C ATOM 0 H LEU A 50 0.246 5.915 3.209 1.00 6.51 H new ATOM 0 HA LEU A 50 2.702 7.200 2.330 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.447 4.707 1.169 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.072 5.317 0.936 1.00 7.13 H new ATOM 0 HG LEU A 50 2.065 4.194 3.686 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.368 2.284 3.243 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.086 2.475 2.024 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.769 2.886 1.617 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.438 4.477 4.233 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.757 5.109 2.600 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.738 6.034 3.729 1.00 9.11 H new ATOM 813 N GLU A 51 1.587 8.386 0.285 1.00 9.43 N ATOM 814 CA GLU A 51 0.880 9.127 -0.723 1.00 11.90 C ATOM 815 C GLU A 51 1.167 8.660 -2.148 1.00 11.49 C ATOM 816 O GLU A 51 2.317 8.491 -2.577 1.00 9.88 O ATOM 817 CB GLU A 51 0.976 10.629 -0.530 1.00 16.56 C ATOM 818 CG GLU A 51 0.565 11.106 0.911 1.00 26.06 C ATOM 819 CD GLU A 51 0.639 12.593 1.041 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.767 13.180 0.939 1.00 33.44 O ATOM 821 OE2 GLU A 51 -0.423 13.231 1.246 1.00 32.13 O ATOM 0 H GLU A 51 2.533 8.728 0.455 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.173 8.888 -0.575 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.999 10.948 -0.731 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.338 11.123 -1.263 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.449 10.771 1.130 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.220 10.643 1.649 1.00 26.06 H new ATOM 828 N ASP A 52 0.132 8.483 -2.928 1.00 12.71 N ATOM 829 CA ASP A 52 0.002 7.812 -4.197 1.00 16.56 C ATOM 830 C ASP A 52 1.092 8.120 -5.204 1.00 15.83 C ATOM 831 O ASP A 52 1.679 7.269 -5.831 1.00 17.21 O ATOM 832 CB ASP A 52 -1.374 8.260 -4.745 1.00 21.05 C ATOM 833 CG ASP A 52 -2.504 7.916 -3.778 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.504 8.398 -2.605 1.00 28.37 O ATOM 835 OD2 ASP A 52 -3.437 7.186 -4.173 1.00 25.82 O ATOM 0 H ASP A 52 -0.771 8.863 -2.644 1.00 12.71 H new ATOM 0 HA ASP A 52 0.092 6.737 -4.042 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.362 9.335 -4.924 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.558 7.779 -5.706 1.00 21.05 H new ATOM 840 N GLY A 53 1.407 9.441 -5.432 1.00 15.00 N ATOM 841 CA GLY A 53 2.522 9.784 -6.386 1.00 11.77 C ATOM 842 C GLY A 53 3.943 9.730 -5.942 1.00 11.10 C ATOM 843 O GLY A 53 4.869 9.914 -6.719 1.00 11.25 O ATOM 0 H GLY A 53 0.939 10.238 -5.000 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.428 9.117 -7.243 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.336 10.796 -6.747 1.00 11.77 H new ATOM 847 N ARG A 54 4.141 9.412 -4.683 1.00 8.53 N ATOM 848 CA ARG A 54 5.378 9.174 -3.997 1.00 9.05 C ATOM 849 C ARG A 54 5.795 7.736 -4.287 1.00 8.96 C ATOM 850 O ARG A 54 4.964 6.919 -4.750 1.00 11.60 O ATOM 851 CB ARG A 54 5.415 9.412 -2.449 1.00 7.97 C ATOM 852 CG ARG A 54 4.935 10.869 -2.215 1.00 9.62 C ATOM 853 CD ARG A 54 6.064 11.898 -2.278 1.00 12.20 C ATOM 854 NE ARG A 54 5.416 13.174 -2.008 1.00 18.23 N ATOM 855 CZ ARG A 54 6.086 14.283 -1.775 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.376 14.386 -2.021 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.441 15.316 -1.330 1.00 23.38 N ATOM 0 H ARG A 54 3.348 9.304 -4.051 1.00 8.53 H new ATOM 0 HA ARG A 54 6.062 9.930 -4.384 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.768 8.703 -1.932 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.422 9.268 -2.058 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.182 11.120 -2.962 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.450 10.932 -1.241 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.838 11.683 -1.541 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.546 11.898 -3.256 1.00 12.20 H new ATOM 0 HE ARG A 54 4.397 13.210 -1.999 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.887 13.591 -2.404 1.00 25.50 H new ATOM 0 HH12 ARG A 54 7.864 15.261 -1.828 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.436 15.258 -1.168 1.00 23.38 H new ATOM 0 HH22 ARG A 54 5.939 16.186 -1.142 1.00 23.38 H new ATOM 871 N THR A 55 6.997 7.377 -3.990 1.00 9.05 N ATOM 872 CA THR A 55 7.613 6.094 -4.209 1.00 9.03 C ATOM 873 C THR A 55 7.824 5.394 -2.944 1.00 8.15 C ATOM 874 O THR A 55 7.784 6.017 -1.911 1.00 5.91 O ATOM 875 CB THR A 55 8.864 6.224 -5.065 1.00 11.15 C ATOM 876 OG1 THR A 55 10.040 6.815 -4.413 1.00 11.95 O ATOM 877 CG2 THR A 55 8.599 7.044 -6.406 1.00 11.71 C ATOM 0 H THR A 55 7.642 8.030 -3.545 1.00 9.05 H new ATOM 0 HA THR A 55 6.932 5.466 -4.784 1.00 9.03 H new ATOM 0 HB THR A 55 9.100 5.180 -5.273 1.00 11.15 H new ATOM 0 HG1 THR A 55 9.792 7.671 -4.005 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.522 7.109 -6.981 1.00 11.71 H new ATOM 0 HG22 THR A 55 7.837 6.537 -6.998 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.256 8.048 -6.157 1.00 11.71 H new ATOM 885 N LEU A 56 8.241 4.072 -3.033 1.00 6.91 N ATOM 886 CA LEU A 56 8.586 3.364 -1.812 1.00 8.29 C ATOM 887 C LEU A 56 9.896 3.840 -1.147 1.00 8.05 C ATOM 888 O LEU A 56 10.087 3.810 0.048 1.00 10.17 O ATOM 889 CB LEU A 56 8.655 1.832 -2.124 1.00 6.60 C ATOM 890 CG LEU A 56 7.290 1.231 -2.403 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.411 0.219 -3.517 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.561 0.653 -1.202 1.00 8.64 C ATOM 0 H LEU A 56 8.330 3.537 -3.897 1.00 6.91 H new ATOM 0 HA LEU A 56 7.804 3.583 -1.085 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.302 1.669 -2.986 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.111 1.313 -1.280 1.00 6.60 H new ATOM 0 HG LEU A 56 6.654 2.064 -2.704 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.433 -0.216 -3.721 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.785 0.710 -4.416 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.103 -0.569 -3.219 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.598 0.252 -1.519 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.159 -0.145 -0.763 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.401 1.437 -0.461 1.00 8.64 H new ATOM 904 N SER A 57 10.764 4.417 -1.923 1.00 8.92 N ATOM 905 CA SER A 57 12.046 4.839 -1.443 1.00 9.00 C ATOM 906 C SER A 57 12.042 6.167 -0.737 1.00 9.44 C ATOM 907 O SER A 57 12.970 6.489 0.009 1.00 10.91 O ATOM 908 CB SER A 57 12.998 4.917 -2.774 1.00 10.32 C ATOM 909 OG SER A 57 14.276 5.434 -2.489 1.00 13.59 O ATOM 0 H SER A 57 10.602 4.609 -2.912 1.00 8.92 H new ATOM 0 HA SER A 57 12.397 4.133 -0.690 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.100 3.921 -3.204 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.516 5.541 -3.526 1.00 10.32 H new ATOM 0 HG SER A 57 14.809 5.461 -3.311 1.00 13.59 H new ATOM 915 N ASP A 58 10.935 6.951 -0.910 1.00 9.11 N ATOM 916 CA ASP A 58 10.577 8.172 -0.259 1.00 7.91 C ATOM 917 C ASP A 58 10.431 8.068 1.233 1.00 9.12 C ATOM 918 O ASP A 58 10.792 8.966 2.017 1.00 8.61 O ATOM 919 CB ASP A 58 9.314 8.873 -0.807 1.00 8.41 C ATOM 920 CG ASP A 58 9.609 9.320 -2.192 1.00 11.50 C ATOM 921 OD1 ASP A 58 10.631 10.017 -2.407 1.00 10.05 O ATOM 922 OD2 ASP A 58 8.921 8.943 -3.149 1.00 11.70 O ATOM 0 H ASP A 58 10.222 6.681 -1.588 1.00 9.11 H new ATOM 0 HA ASP A 58 11.445 8.786 -0.498 1.00 7.91 H new ATOM 0 HB2 ASP A 58 8.464 8.191 -0.799 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.046 9.723 -0.180 1.00 8.41 H new ATOM 927 N TYR A 59 9.783 6.972 1.677 1.00 7.97 N ATOM 928 CA TYR A 59 9.555 6.765 3.108 1.00 8.45 C ATOM 929 C TYR A 59 10.636 5.792 3.573 1.00 10.98 C ATOM 930 O TYR A 59 10.575 5.406 4.750 1.00 12.95 O ATOM 931 CB TYR A 59 8.138 6.155 3.291 1.00 7.94 C ATOM 932 CG TYR A 59 7.139 7.040 2.729 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.757 8.222 3.398 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.507 6.765 1.512 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.787 9.035 2.902 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.565 7.623 0.983 1.00 6.52 C ATOM 937 CZ TYR A 59 5.091 8.747 1.670 1.00 6.76 C ATOM 938 OH TYR A 59 4.168 9.654 1.141 1.00 7.63 O ATOM 0 H TYR A 59 9.418 6.235 1.074 1.00 7.97 H new ATOM 0 HA TYR A 59 9.605 7.688 3.685 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.087 5.181 2.804 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.937 5.993 4.350 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.246 8.487 4.324 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.762 5.863 0.976 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.527 9.929 3.449 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.176 7.419 -0.004 1.00 6.52 H new ATOM 0 HH TYR A 59 4.615 10.507 0.959 1.00 7.63 H new ATOM 948 N ASN A 60 11.652 5.304 2.784 1.00 12.38 N ATOM 949 CA ASN A 60 12.629 4.371 3.238 1.00 13.94 C ATOM 950 C ASN A 60 12.132 3.000 3.411 1.00 14.16 C ATOM 951 O ASN A 60 12.591 2.241 4.287 1.00 14.26 O ATOM 952 CB ASN A 60 13.429 4.889 4.490 1.00 19.23 C ATOM 953 CG ASN A 60 13.879 6.347 4.315 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.248 6.789 3.186 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.879 7.215 5.378 1.00 24.09 N ATOM 0 H ASN A 60 11.777 5.579 1.810 1.00 12.38 H new ATOM 0 HA ASN A 60 13.341 4.302 2.416 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.805 4.805 5.380 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.302 4.256 4.651 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.170 8.184 5.246 1.00 24.09 H new ATOM 0 HD22 ASN A 60 13.588 6.892 6.300 1.00 24.09 H new ATOM 962 N ILE A 61 11.190 2.555 2.624 1.00 11.08 N ATOM 963 CA ILE A 61 10.680 1.192 2.717 1.00 11.78 C ATOM 964 C ILE A 61 11.716 0.256 2.123 1.00 13.74 C ATOM 965 O ILE A 61 12.505 0.692 1.245 1.00 14.60 O ATOM 966 CB ILE A 61 9.344 1.106 2.016 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.355 2.014 2.869 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.764 -0.341 1.968 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.024 2.324 2.190 1.00 11.42 C ATOM 0 H ILE A 61 10.747 3.118 1.897 1.00 11.08 H new ATOM 0 HA ILE A 61 10.513 0.898 3.753 1.00 11.78 H new ATOM 0 HB ILE A 61 9.461 1.426 0.981 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.155 1.517 3.818 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.856 2.954 3.101 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.804 -0.331 1.451 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.456 -0.993 1.435 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.626 -0.711 2.984 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.417 2.948 2.847 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.207 2.853 1.255 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.496 1.393 1.983 1.00 11.42 H new ATOM 981 N GLN A 62 11.663 -1.043 2.480 1.00 13.97 N ATOM 982 CA GLN A 62 12.692 -1.997 2.293 1.00 15.52 C ATOM 983 C GLN A 62 12.178 -3.378 2.059 1.00 13.94 C ATOM 984 O GLN A 62 10.995 -3.648 2.232 1.00 12.15 O ATOM 985 CB GLN A 62 13.581 -2.080 3.534 1.00 19.53 C ATOM 986 CG GLN A 62 14.512 -0.912 3.720 1.00 26.38 C ATOM 987 CD GLN A 62 15.242 -0.877 4.991 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.790 -1.879 5.445 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.240 0.320 5.704 1.00 32.71 N ATOM 0 H GLN A 62 10.839 -1.443 2.929 1.00 13.97 H new ATOM 0 HA GLN A 62 13.239 -1.655 1.414 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.945 -2.164 4.415 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.173 -2.994 3.480 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.237 -0.915 2.906 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.934 0.008 3.629 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.781 1.144 5.316 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.697 0.372 6.614 1.00 32.71 H new ATOM 998 N LYS A 63 12.983 -4.367 1.652 1.00 11.73 N ATOM 999 CA LYS A 63 12.709 -5.717 1.555 1.00 11.97 C ATOM 1000 C LYS A 63 12.065 -6.278 2.893 1.00 10.41 C ATOM 1001 O LYS A 63 12.497 -6.033 3.998 1.00 9.59 O ATOM 1002 CB LYS A 63 13.977 -6.525 1.011 1.00 13.73 C ATOM 1003 CG LYS A 63 15.117 -6.757 1.927 1.00 16.98 C ATOM 1004 CD LYS A 63 16.413 -7.027 1.208 1.00 20.19 C ATOM 1005 CE LYS A 63 16.430 -8.193 0.256 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.760 -8.312 -0.416 1.00 25.97 N ATOM 0 H LYS A 63 13.939 -4.165 1.361 1.00 11.73 H new ATOM 0 HA LYS A 63 11.938 -5.873 0.801 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.626 -7.498 0.666 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.357 -5.995 0.137 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.241 -5.886 2.570 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.887 -7.602 2.576 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.686 -6.130 0.652 1.00 20.19 H new ATOM 0 HD3 LYS A 63 17.190 -7.187 1.956 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.208 -9.113 0.797 1.00 23.42 H new ATOM 0 HE3 LYS A 63 15.649 -8.067 -0.494 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.748 -9.122 -1.068 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.959 -7.442 -0.950 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 18.500 -8.455 0.301 1.00 25.97 H new ATOM 1020 N GLU A 64 10.915 -7.042 2.709 1.00 10.04 N ATOM 1021 CA GLU A 64 10.138 -7.743 3.769 1.00 10.94 C ATOM 1022 C GLU A 64 9.390 -6.837 4.689 1.00 9.74 C ATOM 1023 O GLU A 64 8.902 -7.214 5.788 1.00 9.42 O ATOM 1024 CB GLU A 64 11.009 -8.817 4.558 1.00 18.31 C ATOM 1025 CG GLU A 64 11.349 -10.054 3.702 1.00 24.16 C ATOM 1026 CD GLU A 64 12.365 -10.881 4.427 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.179 -11.147 5.615 1.00 32.61 O ATOM 1028 OE2 GLU A 64 13.416 -11.189 3.762 1.00 31.72 O ATOM 0 H GLU A 64 10.509 -7.177 1.783 1.00 10.04 H new ATOM 0 HA GLU A 64 9.368 -8.290 3.225 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.934 -8.350 4.897 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.467 -9.135 5.449 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.450 -10.641 3.514 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.737 -9.746 2.731 1.00 24.16 H new ATOM 1035 N SER A 65 9.162 -5.568 4.274 1.00 6.85 N ATOM 1036 CA SER A 65 8.314 -4.597 4.983 1.00 6.90 C ATOM 1037 C SER A 65 6.894 -4.985 5.079 1.00 4.72 C ATOM 1038 O SER A 65 6.320 -5.642 4.194 1.00 3.91 O ATOM 1039 CB SER A 65 8.396 -3.154 4.452 1.00 7.28 C ATOM 1040 OG SER A 65 9.755 -2.718 4.354 1.00 10.56 O ATOM 0 H SER A 65 9.573 -5.190 3.420 1.00 6.85 H new ATOM 0 HA SER A 65 8.751 -4.616 5.982 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.921 -3.096 3.473 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.844 -2.487 5.114 1.00 7.28 H new ATOM 0 HG SER A 65 10.186 -3.160 3.593 1.00 10.56 H new ATOM 1046 N THR A 66 6.204 -4.547 6.231 1.00 4.48 N ATOM 1047 CA THR A 66 4.800 -4.745 6.316 1.00 3.80 C ATOM 1048 C THR A 66 4.100 -3.353 6.196 1.00 4.60 C ATOM 1049 O THR A 66 4.385 -2.410 6.960 1.00 5.33 O ATOM 1050 CB THR A 66 4.411 -5.259 7.684 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.120 -6.415 7.964 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.903 -5.690 7.744 1.00 3.40 C ATOM 0 H THR A 66 6.633 -4.087 7.034 1.00 4.48 H new ATOM 0 HA THR A 66 4.512 -5.448 5.534 1.00 3.80 H new ATOM 0 HB THR A 66 4.613 -4.448 8.384 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.868 -6.746 8.851 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.668 -6.053 8.745 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.270 -4.834 7.510 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.722 -6.483 7.019 1.00 3.40 H new ATOM 1060 N LEU A 67 3.109 -3.225 5.254 1.00 4.17 N ATOM 1061 CA LEU A 67 2.170 -2.098 5.247 1.00 3.85 C ATOM 1062 C LEU A 67 0.763 -2.517 5.826 1.00 3.80 C ATOM 1063 O LEU A 67 0.460 -3.694 5.909 1.00 5.54 O ATOM 1064 CB LEU A 67 2.001 -1.595 3.798 1.00 7.18 C ATOM 1065 CG LEU A 67 3.307 -1.302 2.993 1.00 9.67 C ATOM 1066 CD1 LEU A 67 2.850 -0.807 1.601 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.286 -0.276 3.571 1.00 11.66 C ATOM 0 H LEU A 67 2.957 -3.896 4.501 1.00 4.17 H new ATOM 0 HA LEU A 67 2.573 -1.308 5.880 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.423 -2.337 3.247 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.406 -0.682 3.823 1.00 7.18 H new ATOM 0 HG LEU A 67 3.877 -2.231 3.001 1.00 9.67 H new ATOM 0 HD11 LEU A 67 3.724 -0.585 0.989 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.255 -1.581 1.117 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.248 0.095 1.715 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.144 -0.177 2.906 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.788 0.689 3.667 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.624 -0.609 4.552 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.058 -1.529 6.144 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.418 -1.755 6.443 1.00 4.17 C ATOM 1081 C HIS A 68 -2.283 -1.195 5.378 1.00 5.32 C ATOM 1082 O HIS A 68 -2.046 -0.094 4.929 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.753 -1.268 7.821 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.535 -2.438 8.846 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -0.331 -2.889 9.301 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -2.432 -3.269 9.480 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -0.495 -3.923 10.123 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -1.772 -4.204 10.226 1.00 16.30 N ATOM 0 H HIS A 68 0.225 -0.551 6.196 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.613 -2.827 6.457 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.124 -0.417 8.082 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.787 -0.924 7.857 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -3.506 -3.192 9.399 1.00 12.79 H new ATOM 0 HE1 HIS A 68 0.301 -4.450 10.628 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -2.189 -4.968 10.757 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.376 -1.905 4.979 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.374 -1.289 4.151 1.00 3.97 C ATOM 1098 C LEU A 69 -5.611 -1.062 4.963 1.00 5.07 C ATOM 1099 O LEU A 69 -6.151 -2.031 5.486 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.737 -2.229 3.006 1.00 6.08 C ATOM 1101 CG LEU A 69 -6.024 -2.109 2.225 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -6.148 -0.863 1.338 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.423 -3.285 1.280 1.00 9.96 C ATOM 0 H LEU A 69 -3.558 -2.878 5.226 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.985 -0.348 3.763 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.926 -2.162 2.280 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.715 -3.239 3.415 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.691 -2.082 3.087 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -7.109 -0.877 0.823 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -6.081 0.032 1.956 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -5.343 -0.858 0.603 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.368 -3.053 0.790 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.648 -3.425 0.526 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.532 -4.200 1.863 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.111 0.191 5.018 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.249 0.578 5.758 1.00 6.26 C ATOM 1117 C VAL A 70 -8.154 1.298 4.805 1.00 9.22 C ATOM 1118 O VAL A 70 -7.654 2.082 3.953 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.114 1.451 7.004 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.108 0.694 7.834 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.494 2.861 6.717 1.00 8.54 C ATOM 0 H VAL A 70 -5.686 0.968 4.512 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.601 -0.365 6.176 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.091 1.625 7.454 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -5.927 1.230 8.766 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -6.495 -0.300 8.057 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.173 0.604 7.280 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.428 3.426 7.647 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.497 2.741 6.294 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.125 3.399 6.010 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.466 1.135 4.721 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.231 1.742 3.689 1.00 16.06 C ATOM 1133 C LEU A 71 -10.775 3.090 4.089 1.00 18.09 C ATOM 1134 O LEU A 71 -11.226 3.319 5.183 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.284 0.793 3.054 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.753 -0.558 2.501 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.855 -1.475 2.008 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.781 -0.268 1.327 1.00 19.57 C ATOM 0 H LEU A 71 -10.012 0.575 5.375 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.533 1.943 2.876 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.047 0.579 3.803 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.777 1.325 2.240 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.252 -1.070 3.323 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.418 -2.401 1.635 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.536 -1.700 2.829 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.405 -0.984 1.205 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.400 -1.209 0.929 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.310 0.271 0.541 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.949 0.338 1.685 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.609 4.024 3.217 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.081 5.363 3.301 1.00 25.83 C ATOM 1152 C ARG A 72 -12.577 5.539 3.027 1.00 27.74 C ATOM 1153 O ARG A 72 -13.007 5.354 1.899 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.252 6.165 2.276 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.533 7.601 2.239 1.00 31.79 C ATOM 1156 CD ARG A 72 -9.597 8.371 1.308 1.00 34.05 C ATOM 1157 NE ARG A 72 -9.933 9.855 1.330 1.00 35.08 N ATOM 1158 CZ ARG A 72 -9.331 10.728 0.487 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -8.679 10.341 -0.600 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -9.544 12.002 0.796 1.00 35.02 N ATOM 0 H ARG A 72 -10.095 3.855 2.352 1.00 21.47 H new ATOM 0 HA ARG A 72 -10.958 5.712 4.326 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.194 6.023 2.497 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.429 5.750 1.284 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -11.563 7.755 1.918 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -10.449 8.008 3.247 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -8.562 8.221 1.616 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -9.686 7.986 0.292 1.00 34.05 H new ATOM 0 HE ARG A 72 -10.626 10.200 1.994 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -8.615 9.349 -0.831 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -8.241 11.035 -1.206 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -10.117 12.242 1.605 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -9.135 12.741 0.224 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.331 6.015 4.023 1.00 28.93 N ATOM 1175 CA LEU A 73 -14.765 6.228 3.868 1.00 30.76 C ATOM 1176 C LEU A 73 -15.006 7.692 3.563 1.00 32.18 C ATOM 1177 O LEU A 73 -14.106 8.522 3.562 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.449 5.779 5.240 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.375 4.296 5.558 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.189 4.065 6.881 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.060 3.408 4.538 1.00 29.11 C ATOM 0 H LEU A 73 -12.967 6.259 4.944 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.190 5.649 3.048 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -14.981 6.331 6.055 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -16.498 6.075 5.216 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.316 4.043 5.599 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -16.161 3.008 7.146 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -15.749 4.653 7.687 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.223 4.374 6.730 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -15.961 2.365 4.839 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.116 3.670 4.478 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.596 3.549 3.562 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.261 8.194 3.269 1.00 33.82 N ATOM 1194 CA ARG A 74 -16.367 9.555 3.020 1.00 35.33 C ATOM 1195 C ARG A 74 -16.102 10.532 4.231 1.00 36.22 C ATOM 1196 O ARG A 74 -16.468 10.298 5.412 1.00 36.70 O ATOM 1197 CB ARG A 74 -17.689 9.947 2.368 1.00 36.91 C ATOM 1198 CG ARG A 74 -18.136 9.087 1.127 1.00 38.62 C ATOM 1199 CD ARG A 74 -17.022 8.975 0.029 1.00 39.75 C ATOM 1200 NE ARG A 74 -17.565 8.163 -1.065 1.00 41.13 N ATOM 1201 CZ ARG A 74 -17.014 8.147 -2.283 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -16.000 8.958 -2.613 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -17.463 7.249 -3.171 1.00 41.93 N ATOM 0 H ARG A 74 -17.126 7.656 3.217 1.00 33.82 H new ATOM 0 HA ARG A 74 -15.537 9.695 2.328 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -18.473 9.891 3.123 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -17.621 10.989 2.056 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -18.409 8.087 1.464 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -19.029 9.530 0.687 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -16.737 9.964 -0.331 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -16.123 8.514 0.439 1.00 39.75 H new ATOM 0 HE ARG A 74 -18.391 7.591 -0.891 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -15.626 9.613 -1.926 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -15.602 8.921 -3.551 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -18.206 6.601 -2.910 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -17.061 7.214 -4.108 1.00 41.93 H new ATOM 1217 N GLY A 75 -15.524 11.660 3.951 1.00 36.31 N ATOM 1218 CA GLY A 75 -15.350 12.704 4.977 1.00 36.07 C ATOM 1219 C GLY A 75 -14.277 12.548 5.994 1.00 36.16 C ATOM 1220 O GLY A 75 -14.130 13.291 6.978 1.00 36.26 O ATOM 0 H GLY A 75 -15.158 11.903 3.031 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -15.177 13.648 4.459 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -16.296 12.802 5.510 1.00 36.07 H new ATOM 1224 N GLY A 76 -13.383 11.536 5.807 1.00 36.05 N ATOM 1225 CA GLY A 76 -12.272 11.376 6.739 1.00 36.19 C ATOM 1226 C GLY A 76 -11.218 10.447 6.223 1.00 36.20 C ATOM 1227 O GLY A 76 -10.663 10.670 5.142 1.00 0.00 O ATOM 1228 OXT GLY A 76 -10.905 9.471 6.976 1.00 0.00 O ATOM 0 H GLY A 76 -13.420 10.855 5.048 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -11.826 12.351 6.938 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -12.651 10.998 7.689 1.00 36.19 H new TER 1232 GLY A 76