USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 411 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 33 GLN : amide:sc= -2.82! K(o=-4.2!,f=0.91) USER MOD Set 1.2: A 36 ASN : amide:sc= -1.39! K(o=-4.2!,f=1.1) USER MOD Set 2.1: A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 50 THR OG1 : rot -38:sc= 0.148 USER MOD Set 2.3: A 52 THR OG1 : rot 55:sc= 0.438 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.186 K(o=-0.19,f=-1.9!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0797 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot -150:sc= -0.359 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= 1.11 K(o=1.1,f=-0.045) USER MOD Single : A 45 THR OG1 : rot -49:sc= -0.183 USER MOD Single : A 46 TYR OH : rot -151:sc= 0.337! USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N GLY A 2 -14.086 -0.246 -2.204 1.00 0.00 N ATOM 19 CA GLY A 2 -13.654 0.567 -3.325 1.00 0.00 C ATOM 20 C GLY A 2 -12.248 0.200 -3.762 1.00 0.00 C ATOM 21 O GLY A 2 -11.639 -0.745 -3.247 1.00 0.00 O ATOM 0 HA2 GLY A 2 -14.343 0.435 -4.160 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -13.688 1.621 -3.047 1.00 0.00 H new ATOM 25 N THR A 3 -11.742 0.938 -4.745 1.00 0.00 N ATOM 26 CA THR A 3 -10.410 0.730 -5.282 1.00 0.00 C ATOM 27 C THR A 3 -9.428 1.454 -4.375 1.00 0.00 C ATOM 28 O THR A 3 -9.609 2.635 -4.067 1.00 0.00 O ATOM 29 CB THR A 3 -10.331 1.248 -6.723 1.00 0.00 C ATOM 30 OG1 THR A 3 -11.470 0.816 -7.439 1.00 0.00 O ATOM 31 CG2 THR A 3 -9.068 0.721 -7.413 1.00 0.00 C ATOM 0 H THR A 3 -12.251 1.701 -5.191 1.00 0.00 H new ATOM 0 HA THR A 3 -10.166 -0.332 -5.312 1.00 0.00 H new ATOM 0 HB THR A 3 -10.294 2.337 -6.704 1.00 0.00 H new ATOM 0 HG1 THR A 3 -11.423 1.147 -8.360 1.00 0.00 H new ATOM 0 HG21 THR A 3 -9.027 1.098 -8.435 1.00 0.00 H new ATOM 0 HG22 THR A 3 -8.187 1.058 -6.867 1.00 0.00 H new ATOM 0 HG23 THR A 3 -9.090 -0.369 -7.429 1.00 0.00 H new ATOM 39 N TYR A 4 -8.399 0.751 -3.930 1.00 0.00 N ATOM 40 CA TYR A 4 -7.346 1.242 -3.072 1.00 0.00 C ATOM 41 C TYR A 4 -6.037 1.227 -3.871 1.00 0.00 C ATOM 42 O TYR A 4 -5.810 0.321 -4.677 1.00 0.00 O ATOM 43 CB TYR A 4 -7.284 0.349 -1.834 1.00 0.00 C ATOM 44 CG TYR A 4 -8.419 0.511 -0.844 1.00 0.00 C ATOM 45 CD1 TYR A 4 -8.393 1.552 0.106 1.00 0.00 C ATOM 46 CD2 TYR A 4 -9.475 -0.415 -0.833 1.00 0.00 C ATOM 47 CE1 TYR A 4 -9.398 1.642 1.092 1.00 0.00 C ATOM 48 CE2 TYR A 4 -10.484 -0.318 0.138 1.00 0.00 C ATOM 49 CZ TYR A 4 -10.450 0.696 1.112 1.00 0.00 C ATOM 50 OH TYR A 4 -11.449 0.729 2.035 1.00 0.00 O ATOM 0 H TYR A 4 -8.274 -0.231 -4.175 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.527 2.264 -2.739 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -7.258 -0.691 -2.161 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.345 0.544 -1.316 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -7.600 2.284 0.079 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -9.511 -1.202 -1.572 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -9.364 2.431 1.829 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -11.296 -1.030 0.137 1.00 0.00 H new ATOM 0 HH TYR A 4 -12.071 -0.010 1.870 1.00 0.00 H new ATOM 60 N LYS A 5 -5.149 2.197 -3.665 1.00 0.00 N ATOM 61 CA LYS A 5 -3.861 2.305 -4.351 1.00 0.00 C ATOM 62 C LYS A 5 -2.739 2.185 -3.334 1.00 0.00 C ATOM 63 O LYS A 5 -2.892 2.661 -2.210 1.00 0.00 O ATOM 64 CB LYS A 5 -3.754 3.631 -5.124 1.00 0.00 C ATOM 65 CG LYS A 5 -2.366 3.765 -5.784 1.00 0.00 C ATOM 66 CD LYS A 5 -2.187 4.935 -6.739 1.00 0.00 C ATOM 67 CE LYS A 5 -2.440 6.273 -6.048 1.00 0.00 C ATOM 68 NZ LYS A 5 -3.570 7.022 -6.624 1.00 0.00 N ATOM 0 H LYS A 5 -5.309 2.952 -2.998 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.779 1.496 -5.077 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.531 3.677 -5.887 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.923 4.468 -4.446 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -1.618 3.849 -4.995 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.154 2.844 -6.327 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.176 4.921 -7.146 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.871 4.825 -7.581 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -2.632 6.097 -4.990 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -1.539 6.883 -6.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.689 7.919 -6.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -3.380 7.219 -7.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.439 6.457 -6.540 1.00 0.00 H new ATOM 82 N LEU A 6 -1.621 1.585 -3.731 1.00 0.00 N ATOM 83 CA LEU A 6 -0.458 1.432 -2.873 1.00 0.00 C ATOM 84 C LEU A 6 0.730 2.014 -3.608 1.00 0.00 C ATOM 85 O LEU A 6 0.980 1.643 -4.754 1.00 0.00 O ATOM 86 CB LEU A 6 -0.209 -0.035 -2.524 1.00 0.00 C ATOM 87 CG LEU A 6 1.160 -0.299 -1.844 1.00 0.00 C ATOM 88 CD1 LEU A 6 1.240 0.352 -0.453 1.00 0.00 C ATOM 89 CD2 LEU A 6 1.418 -1.808 -1.771 1.00 0.00 C ATOM 0 H LEU A 6 -1.499 1.190 -4.663 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.622 1.955 -1.931 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.004 -0.380 -1.863 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.271 -0.630 -3.435 1.00 0.00 H new ATOM 0 HG LEU A 6 1.940 0.162 -2.449 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.214 0.144 -0.010 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.107 1.430 -0.547 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.456 -0.056 0.185 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.380 -1.990 -1.293 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.628 -2.284 -1.190 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.429 -2.224 -2.778 1.00 0.00 H new ATOM 101 N ILE A 7 1.457 2.878 -2.911 1.00 0.00 N ATOM 102 CA ILE A 7 2.661 3.546 -3.386 1.00 0.00 C ATOM 103 C ILE A 7 3.827 3.040 -2.524 1.00 0.00 C ATOM 104 O ILE A 7 3.895 3.294 -1.322 1.00 0.00 O ATOM 105 CB ILE A 7 2.507 5.083 -3.337 1.00 0.00 C ATOM 106 CG1 ILE A 7 1.287 5.557 -4.163 1.00 0.00 C ATOM 107 CG2 ILE A 7 3.799 5.759 -3.845 1.00 0.00 C ATOM 108 CD1 ILE A 7 1.036 7.067 -4.086 1.00 0.00 C ATOM 0 H ILE A 7 1.212 3.144 -1.957 1.00 0.00 H new ATOM 0 HA ILE A 7 2.851 3.311 -4.433 1.00 0.00 H new ATOM 0 HB ILE A 7 2.335 5.373 -2.300 1.00 0.00 H new ATOM 0 HG12 ILE A 7 1.435 5.275 -5.206 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.398 5.032 -3.814 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.682 6.842 -3.807 1.00 0.00 H new ATOM 0 HG22 ILE A 7 4.637 5.462 -3.214 1.00 0.00 H new ATOM 0 HG23 ILE A 7 3.991 5.450 -4.873 1.00 0.00 H new ATOM 0 HD11 ILE A 7 0.165 7.322 -4.690 1.00 0.00 H new ATOM 0 HD12 ILE A 7 0.856 7.353 -3.050 1.00 0.00 H new ATOM 0 HD13 ILE A 7 1.908 7.601 -4.463 1.00 0.00 H new ATOM 120 N LEU A 8 4.715 2.247 -3.116 1.00 0.00 N ATOM 121 CA LEU A 8 5.896 1.701 -2.468 1.00 0.00 C ATOM 122 C LEU A 8 6.978 2.749 -2.630 1.00 0.00 C ATOM 123 O LEU A 8 7.495 2.934 -3.730 1.00 0.00 O ATOM 124 CB LEU A 8 6.367 0.405 -3.141 1.00 0.00 C ATOM 125 CG LEU A 8 5.366 -0.742 -3.038 1.00 0.00 C ATOM 126 CD1 LEU A 8 5.857 -1.931 -3.868 1.00 0.00 C ATOM 127 CD2 LEU A 8 5.121 -1.210 -1.612 1.00 0.00 C ATOM 0 H LEU A 8 4.627 1.960 -4.091 1.00 0.00 H new ATOM 0 HA LEU A 8 5.677 1.467 -1.426 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.568 0.606 -4.193 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.309 0.094 -2.690 1.00 0.00 H new ATOM 0 HG LEU A 8 4.420 -0.356 -3.418 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.140 -2.748 -3.792 1.00 0.00 H new ATOM 0 HD12 LEU A 8 5.956 -1.630 -4.911 1.00 0.00 H new ATOM 0 HD13 LEU A 8 6.825 -2.262 -3.492 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.399 -2.027 -1.616 1.00 0.00 H new ATOM 0 HD22 LEU A 8 6.058 -1.556 -1.177 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.730 -0.383 -1.020 1.00 0.00 H new ATOM 139 N ASN A 9 7.288 3.461 -1.557 1.00 0.00 N ATOM 140 CA ASN A 9 8.318 4.487 -1.542 1.00 0.00 C ATOM 141 C ASN A 9 9.513 3.872 -0.822 1.00 0.00 C ATOM 142 O ASN A 9 9.816 4.227 0.320 1.00 0.00 O ATOM 143 CB ASN A 9 7.807 5.761 -0.834 1.00 0.00 C ATOM 144 CG ASN A 9 7.182 6.781 -1.765 1.00 0.00 C ATOM 145 OD1 ASN A 9 7.319 6.722 -2.982 1.00 0.00 O ATOM 146 ND2 ASN A 9 6.535 7.786 -1.217 1.00 0.00 N ATOM 0 H ASN A 9 6.823 3.339 -0.658 1.00 0.00 H new ATOM 0 HA ASN A 9 8.597 4.798 -2.549 1.00 0.00 H new ATOM 0 HB2 ASN A 9 7.073 5.475 -0.081 1.00 0.00 H new ATOM 0 HB3 ASN A 9 8.639 6.228 -0.307 1.00 0.00 H new ATOM 0 HD21 ASN A 9 6.144 8.522 -1.805 1.00 0.00 H new ATOM 0 HD22 ASN A 9 6.424 7.830 -0.204 1.00 0.00 H new ATOM 153 N GLY A 10 10.225 2.967 -1.493 1.00 0.00 N ATOM 154 CA GLY A 10 11.377 2.305 -0.912 1.00 0.00 C ATOM 155 C GLY A 10 12.678 2.964 -1.321 1.00 0.00 C ATOM 156 O GLY A 10 12.847 3.447 -2.442 1.00 0.00 O ATOM 0 H GLY A 10 10.016 2.678 -2.449 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.291 2.316 0.175 1.00 0.00 H new ATOM 0 HA3 GLY A 10 11.388 1.260 -1.220 1.00 0.00 H new ATOM 160 N LYS A 11 13.623 2.989 -0.389 1.00 0.00 N ATOM 161 CA LYS A 11 14.944 3.573 -0.606 1.00 0.00 C ATOM 162 C LYS A 11 15.744 2.709 -1.573 1.00 0.00 C ATOM 163 O LYS A 11 16.704 3.197 -2.173 1.00 0.00 O ATOM 164 CB LYS A 11 15.648 3.730 0.748 1.00 0.00 C ATOM 165 CG LYS A 11 14.960 4.824 1.585 1.00 0.00 C ATOM 166 CD LYS A 11 15.190 4.631 3.081 1.00 0.00 C ATOM 167 CE LYS A 11 16.645 4.777 3.526 1.00 0.00 C ATOM 168 NZ LYS A 11 16.747 4.557 4.980 1.00 0.00 N ATOM 0 H LYS A 11 13.495 2.602 0.546 1.00 0.00 H new ATOM 0 HA LYS A 11 14.853 4.560 -1.059 1.00 0.00 H new ATOM 0 HB2 LYS A 11 15.628 2.783 1.288 1.00 0.00 H new ATOM 0 HB3 LYS A 11 16.696 3.986 0.593 1.00 0.00 H new ATOM 0 HG2 LYS A 11 15.337 5.801 1.284 1.00 0.00 H new ATOM 0 HG3 LYS A 11 13.890 4.818 1.379 1.00 0.00 H new ATOM 0 HD2 LYS A 11 14.583 5.355 3.625 1.00 0.00 H new ATOM 0 HD3 LYS A 11 14.835 3.640 3.365 1.00 0.00 H new ATOM 0 HE2 LYS A 11 17.271 4.059 2.996 1.00 0.00 H new ATOM 0 HE3 LYS A 11 17.014 5.771 3.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 17.738 4.657 5.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 16.163 5.258 5.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 16.412 3.600 5.211 1.00 0.00 H new ATOM 182 N THR A 12 15.335 1.462 -1.763 1.00 0.00 N ATOM 183 CA THR A 12 15.927 0.468 -2.638 1.00 0.00 C ATOM 184 C THR A 12 15.095 0.341 -3.909 1.00 0.00 C ATOM 185 O THR A 12 15.626 0.469 -5.016 1.00 0.00 O ATOM 186 CB THR A 12 15.934 -0.883 -1.894 1.00 0.00 C ATOM 187 OG1 THR A 12 14.702 -1.044 -1.206 1.00 0.00 O ATOM 188 CG2 THR A 12 17.084 -0.939 -0.889 1.00 0.00 C ATOM 0 H THR A 12 14.520 1.095 -1.271 1.00 0.00 H new ATOM 0 HA THR A 12 16.942 0.761 -2.907 1.00 0.00 H new ATOM 0 HB THR A 12 16.066 -1.684 -2.622 1.00 0.00 H new ATOM 0 HG1 THR A 12 14.701 -1.902 -0.733 1.00 0.00 H new ATOM 0 HG21 THR A 12 17.071 -1.900 -0.375 1.00 0.00 H new ATOM 0 HG22 THR A 12 18.032 -0.821 -1.414 1.00 0.00 H new ATOM 0 HG23 THR A 12 16.970 -0.136 -0.161 1.00 0.00 H new ATOM 196 N LEU A 13 13.795 0.066 -3.751 1.00 0.00 N ATOM 197 CA LEU A 13 12.892 -0.125 -4.875 1.00 0.00 C ATOM 198 C LEU A 13 11.570 0.585 -4.665 1.00 0.00 C ATOM 199 O LEU A 13 11.055 0.606 -3.546 1.00 0.00 O ATOM 200 CB LEU A 13 12.675 -1.640 -5.045 1.00 0.00 C ATOM 201 CG LEU A 13 11.771 -2.017 -6.232 1.00 0.00 C ATOM 202 CD1 LEU A 13 12.361 -1.517 -7.547 1.00 0.00 C ATOM 203 CD2 LEU A 13 11.580 -3.533 -6.278 1.00 0.00 C ATOM 0 H LEU A 13 13.347 -0.029 -2.839 1.00 0.00 H new ATOM 0 HA LEU A 13 13.333 0.306 -5.774 1.00 0.00 H new ATOM 0 HB2 LEU A 13 13.644 -2.123 -5.173 1.00 0.00 H new ATOM 0 HB3 LEU A 13 12.239 -2.039 -4.129 1.00 0.00 H new ATOM 0 HG LEU A 13 10.801 -1.539 -6.094 1.00 0.00 H new ATOM 0 HD11 LEU A 13 11.703 -1.796 -8.370 1.00 0.00 H new ATOM 0 HD12 LEU A 13 12.459 -0.432 -7.513 1.00 0.00 H new ATOM 0 HD13 LEU A 13 13.343 -1.965 -7.699 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.939 -3.794 -7.120 1.00 0.00 H new ATOM 0 HD22 LEU A 13 12.549 -4.018 -6.395 1.00 0.00 H new ATOM 0 HD23 LEU A 13 11.116 -3.869 -5.351 1.00 0.00 H new ATOM 215 N LYS A 14 10.987 1.122 -5.736 1.00 0.00 N ATOM 216 CA LYS A 14 9.702 1.805 -5.697 1.00 0.00 C ATOM 217 C LYS A 14 8.799 1.233 -6.778 1.00 0.00 C ATOM 218 O LYS A 14 9.285 0.762 -7.812 1.00 0.00 O ATOM 219 CB LYS A 14 9.848 3.323 -5.863 1.00 0.00 C ATOM 220 CG LYS A 14 10.622 3.986 -4.712 1.00 0.00 C ATOM 221 CD LYS A 14 11.809 4.850 -5.139 1.00 0.00 C ATOM 222 CE LYS A 14 12.874 4.059 -5.909 1.00 0.00 C ATOM 223 NZ LYS A 14 13.822 4.982 -6.556 1.00 0.00 N ATOM 0 H LYS A 14 11.403 1.092 -6.667 1.00 0.00 H new ATOM 0 HA LYS A 14 9.257 1.638 -4.716 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.358 3.532 -6.803 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.857 3.772 -5.932 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.931 4.604 -4.139 1.00 0.00 H new ATOM 0 HG3 LYS A 14 10.983 3.206 -4.042 1.00 0.00 H new ATOM 0 HD2 LYS A 14 11.450 5.669 -5.762 1.00 0.00 H new ATOM 0 HD3 LYS A 14 12.264 5.297 -4.255 1.00 0.00 H new ATOM 0 HE2 LYS A 14 13.408 3.395 -5.229 1.00 0.00 H new ATOM 0 HE3 LYS A 14 12.398 3.429 -6.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 14.539 4.436 -7.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 13.309 5.598 -7.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 14.288 5.565 -5.832 1.00 0.00 H new ATOM 237 N GLY A 15 7.496 1.289 -6.542 1.00 0.00 N ATOM 238 CA GLY A 15 6.491 0.792 -7.466 1.00 0.00 C ATOM 239 C GLY A 15 5.085 1.136 -6.988 1.00 0.00 C ATOM 240 O GLY A 15 4.903 1.631 -5.875 1.00 0.00 O ATOM 0 H GLY A 15 7.103 1.688 -5.689 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.657 1.221 -8.454 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.589 -0.289 -7.568 1.00 0.00 H new ATOM 244 N GLU A 16 4.070 0.862 -7.805 1.00 0.00 N ATOM 245 CA GLU A 16 2.675 1.120 -7.493 1.00 0.00 C ATOM 246 C GLU A 16 1.817 -0.063 -7.932 1.00 0.00 C ATOM 247 O GLU A 16 2.183 -0.816 -8.843 1.00 0.00 O ATOM 248 CB GLU A 16 2.146 2.340 -8.262 1.00 0.00 C ATOM 249 CG GLU A 16 2.497 3.735 -7.738 1.00 0.00 C ATOM 250 CD GLU A 16 1.623 4.793 -8.437 1.00 0.00 C ATOM 251 OE1 GLU A 16 1.029 4.514 -9.503 1.00 0.00 O ATOM 252 OE2 GLU A 16 1.467 5.917 -7.907 1.00 0.00 O ATOM 0 H GLU A 16 4.204 0.443 -8.725 1.00 0.00 H new ATOM 0 HA GLU A 16 2.617 1.290 -6.418 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.508 2.269 -9.288 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.059 2.263 -8.301 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.342 3.778 -6.660 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.551 3.946 -7.917 1.00 0.00 H new ATOM 259 N THR A 17 0.654 -0.190 -7.308 1.00 0.00 N ATOM 260 CA THR A 17 -0.359 -1.189 -7.568 1.00 0.00 C ATOM 261 C THR A 17 -1.704 -0.595 -7.143 1.00 0.00 C ATOM 262 O THR A 17 -1.746 0.386 -6.391 1.00 0.00 O ATOM 263 CB THR A 17 0.017 -2.528 -6.879 1.00 0.00 C ATOM 264 OG1 THR A 17 -0.874 -3.564 -7.235 1.00 0.00 O ATOM 265 CG2 THR A 17 0.044 -2.529 -5.345 1.00 0.00 C ATOM 0 H THR A 17 0.381 0.446 -6.559 1.00 0.00 H new ATOM 0 HA THR A 17 -0.434 -1.443 -8.625 1.00 0.00 H new ATOM 0 HB THR A 17 1.034 -2.681 -7.240 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.608 -4.393 -6.786 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.320 -3.521 -4.987 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.774 -1.800 -4.993 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.943 -2.267 -4.964 1.00 0.00 H new ATOM 273 N THR A 18 -2.817 -1.160 -7.604 1.00 0.00 N ATOM 274 CA THR A 18 -4.183 -0.766 -7.270 1.00 0.00 C ATOM 275 C THR A 18 -4.936 -2.073 -7.039 1.00 0.00 C ATOM 276 O THR A 18 -4.702 -3.033 -7.768 1.00 0.00 O ATOM 277 CB THR A 18 -4.822 0.086 -8.372 1.00 0.00 C ATOM 278 OG1 THR A 18 -4.581 -0.398 -9.686 1.00 0.00 O ATOM 279 CG2 THR A 18 -4.252 1.506 -8.301 1.00 0.00 C ATOM 0 H THR A 18 -2.789 -1.945 -8.254 1.00 0.00 H new ATOM 0 HA THR A 18 -4.211 -0.132 -6.384 1.00 0.00 H new ATOM 0 HB THR A 18 -5.897 0.052 -8.193 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.018 0.191 -10.337 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.702 2.118 -9.082 1.00 0.00 H new ATOM 0 HG22 THR A 18 -4.476 1.940 -7.326 1.00 0.00 H new ATOM 0 HG23 THR A 18 -3.172 1.472 -8.444 1.00 0.00 H new ATOM 287 N THR A 19 -5.769 -2.175 -6.008 1.00 0.00 N ATOM 288 CA THR A 19 -6.537 -3.378 -5.728 1.00 0.00 C ATOM 289 C THR A 19 -7.877 -2.975 -5.110 1.00 0.00 C ATOM 290 O THR A 19 -7.963 -1.917 -4.486 1.00 0.00 O ATOM 291 CB THR A 19 -5.658 -4.326 -4.880 1.00 0.00 C ATOM 292 OG1 THR A 19 -5.894 -5.654 -5.293 1.00 0.00 O ATOM 293 CG2 THR A 19 -5.795 -4.168 -3.357 1.00 0.00 C ATOM 0 H THR A 19 -5.929 -1.420 -5.341 1.00 0.00 H new ATOM 0 HA THR A 19 -6.797 -3.941 -6.624 1.00 0.00 H new ATOM 0 HB THR A 19 -4.622 -4.043 -5.068 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.340 -6.265 -4.763 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.137 -4.879 -2.857 1.00 0.00 H new ATOM 0 HG22 THR A 19 -5.519 -3.153 -3.070 1.00 0.00 H new ATOM 0 HG23 THR A 19 -6.827 -4.360 -3.063 1.00 0.00 H new ATOM 301 N GLU A 20 -8.938 -3.755 -5.293 1.00 0.00 N ATOM 302 CA GLU A 20 -10.239 -3.458 -4.705 1.00 0.00 C ATOM 303 C GLU A 20 -10.320 -4.297 -3.437 1.00 0.00 C ATOM 304 O GLU A 20 -10.105 -5.508 -3.492 1.00 0.00 O ATOM 305 CB GLU A 20 -11.388 -3.759 -5.678 1.00 0.00 C ATOM 306 CG GLU A 20 -11.655 -2.532 -6.561 1.00 0.00 C ATOM 307 CD GLU A 20 -12.788 -2.722 -7.567 1.00 0.00 C ATOM 308 OE1 GLU A 20 -13.837 -3.311 -7.206 1.00 0.00 O ATOM 309 OE2 GLU A 20 -12.662 -2.218 -8.705 1.00 0.00 O ATOM 0 H GLU A 20 -8.920 -4.608 -5.852 1.00 0.00 H new ATOM 0 HA GLU A 20 -10.340 -2.397 -4.477 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -11.135 -4.618 -6.300 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -12.288 -4.022 -5.122 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -11.891 -1.682 -5.921 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.742 -2.281 -7.101 1.00 0.00 H new ATOM 316 N ALA A 21 -10.589 -3.668 -2.293 1.00 0.00 N ATOM 317 CA ALA A 21 -10.693 -4.346 -1.010 1.00 0.00 C ATOM 318 C ALA A 21 -12.030 -3.986 -0.374 1.00 0.00 C ATOM 319 O ALA A 21 -12.559 -2.898 -0.615 1.00 0.00 O ATOM 320 CB ALA A 21 -9.513 -3.940 -0.134 1.00 0.00 C ATOM 0 H ALA A 21 -10.742 -2.661 -2.235 1.00 0.00 H new ATOM 0 HA ALA A 21 -10.657 -5.428 -1.133 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -9.585 -4.445 0.830 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.582 -4.224 -0.624 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.528 -2.861 0.020 1.00 0.00 H new ATOM 326 N VAL A 22 -12.557 -4.870 0.475 1.00 0.00 N ATOM 327 CA VAL A 22 -13.849 -4.654 1.124 1.00 0.00 C ATOM 328 C VAL A 22 -13.782 -3.505 2.127 1.00 0.00 C ATOM 329 O VAL A 22 -14.755 -2.747 2.243 1.00 0.00 O ATOM 330 CB VAL A 22 -14.369 -5.967 1.756 1.00 0.00 C ATOM 331 CG1 VAL A 22 -13.833 -6.261 3.160 1.00 0.00 C ATOM 332 CG2 VAL A 22 -15.894 -5.951 1.828 1.00 0.00 C ATOM 0 H VAL A 22 -12.104 -5.748 0.730 1.00 0.00 H new ATOM 0 HA VAL A 22 -14.572 -4.356 0.365 1.00 0.00 H new ATOM 0 HB VAL A 22 -14.000 -6.755 1.100 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -14.252 -7.200 3.520 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -12.746 -6.338 3.126 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -14.118 -5.454 3.835 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -16.247 -6.881 2.275 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -16.221 -5.109 2.438 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -16.305 -5.852 0.823 1.00 0.00 H new ATOM 342 N ASP A 23 -12.662 -3.349 2.815 1.00 0.00 N ATOM 343 CA ASP A 23 -12.427 -2.322 3.811 1.00 0.00 C ATOM 344 C ASP A 23 -10.931 -2.033 3.886 1.00 0.00 C ATOM 345 O ASP A 23 -10.107 -2.687 3.230 1.00 0.00 O ATOM 346 CB ASP A 23 -13.026 -2.720 5.180 1.00 0.00 C ATOM 347 CG ASP A 23 -12.436 -3.967 5.851 1.00 0.00 C ATOM 348 OD1 ASP A 23 -11.258 -4.285 5.588 1.00 0.00 O ATOM 349 OD2 ASP A 23 -13.152 -4.593 6.669 1.00 0.00 O ATOM 0 H ASP A 23 -11.858 -3.963 2.687 1.00 0.00 H new ATOM 0 HA ASP A 23 -12.937 -1.404 3.518 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.907 -1.878 5.862 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -14.097 -2.877 5.051 1.00 0.00 H new ATOM 354 N ALA A 24 -10.588 -1.023 4.690 1.00 0.00 N ATOM 355 CA ALA A 24 -9.215 -0.600 4.887 1.00 0.00 C ATOM 356 C ALA A 24 -8.372 -1.701 5.535 1.00 0.00 C ATOM 357 O ALA A 24 -7.149 -1.635 5.438 1.00 0.00 O ATOM 358 CB ALA A 24 -9.188 0.675 5.741 1.00 0.00 C ATOM 0 H ALA A 24 -11.266 -0.478 5.222 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.777 -0.391 3.911 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.156 0.992 5.889 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.741 1.465 5.233 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.648 0.475 6.709 1.00 0.00 H new ATOM 364 N ALA A 25 -8.968 -2.662 6.250 1.00 0.00 N ATOM 365 CA ALA A 25 -8.204 -3.733 6.867 1.00 0.00 C ATOM 366 C ALA A 25 -7.752 -4.707 5.800 1.00 0.00 C ATOM 367 O ALA A 25 -6.561 -5.009 5.761 1.00 0.00 O ATOM 368 CB ALA A 25 -8.999 -4.445 7.952 1.00 0.00 C ATOM 0 H ALA A 25 -9.974 -2.713 6.411 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.331 -3.297 7.352 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.391 -5.238 8.387 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.275 -3.732 8.729 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -9.901 -4.876 7.518 1.00 0.00 H new ATOM 374 N THR A 26 -8.656 -5.185 4.939 1.00 0.00 N ATOM 375 CA THR A 26 -8.261 -6.089 3.864 1.00 0.00 C ATOM 376 C THR A 26 -7.205 -5.368 3.030 1.00 0.00 C ATOM 377 O THR A 26 -6.200 -5.971 2.666 1.00 0.00 O ATOM 378 CB THR A 26 -9.447 -6.424 2.950 1.00 0.00 C ATOM 379 OG1 THR A 26 -10.530 -7.030 3.612 1.00 0.00 O ATOM 380 CG2 THR A 26 -9.076 -7.303 1.748 1.00 0.00 C ATOM 0 H THR A 26 -9.651 -4.963 4.967 1.00 0.00 H new ATOM 0 HA THR A 26 -7.887 -7.018 4.295 1.00 0.00 H new ATOM 0 HB THR A 26 -9.754 -5.440 2.595 1.00 0.00 H new ATOM 0 HG1 THR A 26 -11.003 -7.623 2.991 1.00 0.00 H new ATOM 0 HG21 THR A 26 -9.967 -7.496 1.150 1.00 0.00 H new ATOM 0 HG22 THR A 26 -8.333 -6.790 1.137 1.00 0.00 H new ATOM 0 HG23 THR A 26 -8.664 -8.248 2.102 1.00 0.00 H new ATOM 388 N ALA A 27 -7.423 -4.069 2.768 1.00 0.00 N ATOM 389 CA ALA A 27 -6.508 -3.307 1.960 1.00 0.00 C ATOM 390 C ALA A 27 -5.117 -3.251 2.580 1.00 0.00 C ATOM 391 O ALA A 27 -4.129 -3.587 1.925 1.00 0.00 O ATOM 392 CB ALA A 27 -7.042 -1.887 1.730 1.00 0.00 C ATOM 0 H ALA A 27 -8.227 -3.543 3.111 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.425 -3.815 0.999 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.335 -1.327 1.117 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.004 -1.938 1.220 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.166 -1.385 2.690 1.00 0.00 H new ATOM 398 N GLU A 28 -5.039 -2.878 3.850 1.00 0.00 N ATOM 399 CA GLU A 28 -3.765 -2.766 4.541 1.00 0.00 C ATOM 400 C GLU A 28 -3.021 -4.100 4.596 1.00 0.00 C ATOM 401 O GLU A 28 -1.810 -4.129 4.425 1.00 0.00 O ATOM 402 CB GLU A 28 -3.982 -2.150 5.928 1.00 0.00 C ATOM 403 CG GLU A 28 -2.654 -1.763 6.585 1.00 0.00 C ATOM 404 CD GLU A 28 -2.869 -1.061 7.923 1.00 0.00 C ATOM 405 OE1 GLU A 28 -3.456 0.047 7.940 1.00 0.00 O ATOM 406 OE2 GLU A 28 -2.418 -1.607 8.955 1.00 0.00 O ATOM 0 H GLU A 28 -5.850 -2.647 4.424 1.00 0.00 H new ATOM 0 HA GLU A 28 -3.117 -2.098 3.974 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -4.616 -1.268 5.840 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -4.510 -2.860 6.564 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.049 -2.657 6.736 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -2.094 -1.109 5.917 1.00 0.00 H new ATOM 413 N LYS A 29 -3.733 -5.208 4.824 1.00 0.00 N ATOM 414 CA LYS A 29 -3.139 -6.540 4.908 1.00 0.00 C ATOM 415 C LYS A 29 -2.579 -6.956 3.551 1.00 0.00 C ATOM 416 O LYS A 29 -1.410 -7.353 3.473 1.00 0.00 O ATOM 417 CB LYS A 29 -4.203 -7.545 5.388 1.00 0.00 C ATOM 418 CG LYS A 29 -4.580 -7.370 6.871 1.00 0.00 C ATOM 419 CD LYS A 29 -5.696 -8.321 7.328 1.00 0.00 C ATOM 420 CE LYS A 29 -7.051 -7.997 6.700 1.00 0.00 C ATOM 421 NZ LYS A 29 -8.072 -9.009 7.035 1.00 0.00 N ATOM 0 H LYS A 29 -4.744 -5.203 4.956 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.317 -6.525 5.623 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.099 -7.435 4.777 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -3.833 -8.558 5.231 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -3.696 -7.536 7.486 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -4.897 -6.341 7.040 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -5.420 -9.345 7.075 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -5.784 -8.274 8.413 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.385 -7.018 7.043 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -6.943 -7.935 5.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.976 -8.751 6.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -7.766 -9.939 6.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.194 -9.050 8.067 1.00 0.00 H new ATOM 435 N VAL A 30 -3.382 -6.830 2.489 1.00 0.00 N ATOM 436 CA VAL A 30 -2.978 -7.195 1.133 1.00 0.00 C ATOM 437 C VAL A 30 -1.734 -6.399 0.763 1.00 0.00 C ATOM 438 O VAL A 30 -0.685 -6.978 0.469 1.00 0.00 O ATOM 439 CB VAL A 30 -4.173 -7.000 0.182 1.00 0.00 C ATOM 440 CG1 VAL A 30 -3.832 -6.843 -1.308 1.00 0.00 C ATOM 441 CG2 VAL A 30 -5.094 -8.204 0.348 1.00 0.00 C ATOM 0 H VAL A 30 -4.334 -6.470 2.550 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.703 -8.247 1.054 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.632 -6.053 0.465 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.751 -6.712 -1.880 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -3.192 -5.971 -1.445 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.311 -7.734 -1.658 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.954 -8.098 -0.313 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.551 -9.115 0.095 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.436 -8.261 1.381 1.00 0.00 H new ATOM 451 N PHE A 31 -1.823 -5.073 0.834 1.00 0.00 N ATOM 452 CA PHE A 31 -0.701 -4.198 0.531 1.00 0.00 C ATOM 453 C PHE A 31 0.516 -4.495 1.370 1.00 0.00 C ATOM 454 O PHE A 31 1.614 -4.459 0.826 1.00 0.00 O ATOM 455 CB PHE A 31 -1.100 -2.747 0.750 1.00 0.00 C ATOM 456 CG PHE A 31 -2.142 -2.256 -0.212 1.00 0.00 C ATOM 457 CD1 PHE A 31 -2.250 -2.817 -1.498 1.00 0.00 C ATOM 458 CD2 PHE A 31 -3.027 -1.245 0.191 1.00 0.00 C ATOM 459 CE1 PHE A 31 -3.264 -2.398 -2.348 1.00 0.00 C ATOM 460 CE2 PHE A 31 -4.018 -0.798 -0.689 1.00 0.00 C ATOM 461 CZ PHE A 31 -4.135 -1.364 -1.966 1.00 0.00 C ATOM 0 H PHE A 31 -2.674 -4.579 1.103 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.441 -4.377 -0.512 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -1.474 -2.632 1.767 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.214 -2.119 0.664 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -1.547 -3.570 -1.822 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -2.943 -0.813 1.177 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -3.385 -2.871 -3.311 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -4.695 -0.014 -0.384 1.00 0.00 H new ATOM 0 HZ PHE A 31 -4.890 -1.008 -2.652 1.00 0.00 H new ATOM 471 N LYS A 32 0.349 -4.789 2.659 1.00 0.00 N ATOM 472 CA LYS A 32 1.497 -5.102 3.512 1.00 0.00 C ATOM 473 C LYS A 32 2.283 -6.244 2.909 1.00 0.00 C ATOM 474 O LYS A 32 3.500 -6.153 2.782 1.00 0.00 O ATOM 475 CB LYS A 32 1.079 -5.403 4.955 1.00 0.00 C ATOM 476 CG LYS A 32 1.311 -4.166 5.841 1.00 0.00 C ATOM 477 CD LYS A 32 2.167 -4.555 7.043 1.00 0.00 C ATOM 478 CE LYS A 32 2.774 -3.341 7.764 1.00 0.00 C ATOM 479 NZ LYS A 32 1.760 -2.474 8.390 1.00 0.00 N ATOM 0 H LYS A 32 -0.555 -4.817 3.131 1.00 0.00 H new ATOM 0 HA LYS A 32 2.138 -4.221 3.559 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.028 -5.690 4.985 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.651 -6.248 5.339 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.805 -3.382 5.267 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.356 -3.761 6.177 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.559 -5.122 7.747 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.970 -5.214 6.713 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.468 -3.690 8.529 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.354 -2.755 7.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.230 -1.674 8.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.112 -2.115 7.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.222 -3.020 9.092 1.00 0.00 H new ATOM 493 N GLN A 33 1.587 -7.307 2.524 1.00 0.00 N ATOM 494 CA GLN A 33 2.213 -8.452 1.914 1.00 0.00 C ATOM 495 C GLN A 33 2.866 -8.020 0.598 1.00 0.00 C ATOM 496 O GLN A 33 4.001 -8.409 0.335 1.00 0.00 O ATOM 497 CB GLN A 33 1.159 -9.544 1.689 1.00 0.00 C ATOM 498 CG GLN A 33 1.799 -10.913 1.463 1.00 0.00 C ATOM 499 CD GLN A 33 2.161 -11.579 2.784 1.00 0.00 C ATOM 500 OE1 GLN A 33 1.323 -12.223 3.410 1.00 0.00 O ATOM 501 NE2 GLN A 33 3.373 -11.406 3.273 1.00 0.00 N ATOM 0 H GLN A 33 0.576 -7.390 2.630 1.00 0.00 H new ATOM 0 HA GLN A 33 2.988 -8.859 2.563 1.00 0.00 H new ATOM 0 HB2 GLN A 33 0.495 -9.591 2.552 1.00 0.00 H new ATOM 0 HB3 GLN A 33 0.544 -9.284 0.827 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.111 -11.551 0.908 1.00 0.00 H new ATOM 0 HG3 GLN A 33 2.695 -10.802 0.852 1.00 0.00 H new ATOM 0 HE21 GLN A 33 4.063 -10.870 2.747 1.00 0.00 H new ATOM 0 HE22 GLN A 33 3.620 -11.808 4.177 1.00 0.00 H new ATOM 510 N TYR A 34 2.198 -7.174 -0.189 1.00 0.00 N ATOM 511 CA TYR A 34 2.729 -6.720 -1.471 1.00 0.00 C ATOM 512 C TYR A 34 4.028 -5.940 -1.282 1.00 0.00 C ATOM 513 O TYR A 34 4.979 -6.077 -2.042 1.00 0.00 O ATOM 514 CB TYR A 34 1.681 -5.894 -2.218 1.00 0.00 C ATOM 515 CG TYR A 34 1.898 -5.925 -3.714 1.00 0.00 C ATOM 516 CD1 TYR A 34 1.359 -6.985 -4.466 1.00 0.00 C ATOM 517 CD2 TYR A 34 2.684 -4.943 -4.344 1.00 0.00 C ATOM 518 CE1 TYR A 34 1.582 -7.052 -5.851 1.00 0.00 C ATOM 519 CE2 TYR A 34 2.924 -5.013 -5.728 1.00 0.00 C ATOM 520 CZ TYR A 34 2.372 -6.070 -6.486 1.00 0.00 C ATOM 521 OH TYR A 34 2.550 -6.133 -7.832 1.00 0.00 O ATOM 0 H TYR A 34 1.283 -6.789 0.043 1.00 0.00 H new ATOM 0 HA TYR A 34 2.963 -7.595 -2.078 1.00 0.00 H new ATOM 0 HB2 TYR A 34 0.686 -6.276 -1.988 1.00 0.00 H new ATOM 0 HB3 TYR A 34 1.715 -4.862 -1.868 1.00 0.00 H new ATOM 0 HD1 TYR A 34 0.772 -7.749 -3.977 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.104 -4.134 -3.764 1.00 0.00 H new ATOM 0 HE1 TYR A 34 1.149 -7.855 -6.430 1.00 0.00 H new ATOM 0 HE2 TYR A 34 3.529 -4.260 -6.211 1.00 0.00 H new ATOM 0 HH TYR A 34 3.116 -5.388 -8.122 1.00 0.00 H new ATOM 531 N ALA A 35 4.103 -5.101 -0.259 1.00 0.00 N ATOM 532 CA ALA A 35 5.306 -4.333 0.010 1.00 0.00 C ATOM 533 C ALA A 35 6.412 -5.268 0.475 1.00 0.00 C ATOM 534 O ALA A 35 7.527 -5.183 -0.038 1.00 0.00 O ATOM 535 CB ALA A 35 5.010 -3.269 1.038 1.00 0.00 C ATOM 0 H ALA A 35 3.341 -4.936 0.399 1.00 0.00 H new ATOM 0 HA ALA A 35 5.643 -3.836 -0.899 1.00 0.00 H new ATOM 0 HB1 ALA A 35 5.914 -2.694 1.238 1.00 0.00 H new ATOM 0 HB2 ALA A 35 4.234 -2.604 0.660 1.00 0.00 H new ATOM 0 HB3 ALA A 35 4.668 -3.739 1.960 1.00 0.00 H new ATOM 541 N ASN A 36 6.091 -6.188 1.392 1.00 0.00 N ATOM 542 CA ASN A 36 7.040 -7.171 1.910 1.00 0.00 C ATOM 543 C ASN A 36 7.595 -8.008 0.744 1.00 0.00 C ATOM 544 O ASN A 36 8.761 -8.392 0.764 1.00 0.00 O ATOM 545 CB ASN A 36 6.394 -8.019 3.035 1.00 0.00 C ATOM 546 CG ASN A 36 6.441 -9.525 2.799 1.00 0.00 C ATOM 547 OD1 ASN A 36 7.173 -10.265 3.443 1.00 0.00 O ATOM 548 ND2 ASN A 36 5.628 -10.019 1.883 1.00 0.00 N ATOM 0 H ASN A 36 5.158 -6.269 1.796 1.00 0.00 H new ATOM 0 HA ASN A 36 7.888 -6.668 2.374 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.898 -7.796 3.976 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.354 -7.714 3.150 1.00 0.00 H new ATOM 0 HD21 ASN A 36 5.607 -11.024 1.708 1.00 0.00 H new ATOM 0 HD22 ASN A 36 5.021 -9.396 1.350 1.00 0.00 H new ATOM 555 N ASP A 37 6.793 -8.257 -0.299 1.00 0.00 N ATOM 556 CA ASP A 37 7.191 -9.021 -1.484 1.00 0.00 C ATOM 557 C ASP A 37 8.326 -8.289 -2.201 1.00 0.00 C ATOM 558 O ASP A 37 9.288 -8.896 -2.670 1.00 0.00 O ATOM 559 CB ASP A 37 6.009 -9.191 -2.442 1.00 0.00 C ATOM 560 CG ASP A 37 6.447 -9.920 -3.712 1.00 0.00 C ATOM 561 OD1 ASP A 37 6.695 -11.145 -3.656 1.00 0.00 O ATOM 562 OD2 ASP A 37 6.506 -9.295 -4.796 1.00 0.00 O ATOM 0 H ASP A 37 5.829 -7.925 -0.342 1.00 0.00 H new ATOM 0 HA ASP A 37 7.526 -10.009 -1.167 1.00 0.00 H new ATOM 0 HB2 ASP A 37 5.213 -9.751 -1.951 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.599 -8.214 -2.700 1.00 0.00 H new ATOM 567 N ASN A 38 8.212 -6.963 -2.281 1.00 0.00 N ATOM 568 CA ASN A 38 9.199 -6.084 -2.902 1.00 0.00 C ATOM 569 C ASN A 38 10.328 -5.742 -1.914 1.00 0.00 C ATOM 570 O ASN A 38 11.269 -5.037 -2.287 1.00 0.00 O ATOM 571 CB ASN A 38 8.527 -4.789 -3.385 1.00 0.00 C ATOM 572 CG ASN A 38 7.578 -4.985 -4.556 1.00 0.00 C ATOM 573 OD1 ASN A 38 7.970 -4.854 -5.715 1.00 0.00 O ATOM 574 ND2 ASN A 38 6.314 -5.244 -4.280 1.00 0.00 N ATOM 0 H ASN A 38 7.409 -6.459 -1.905 1.00 0.00 H new ATOM 0 HA ASN A 38 9.629 -6.609 -3.755 1.00 0.00 H new ATOM 0 HB2 ASN A 38 7.977 -4.346 -2.555 1.00 0.00 H new ATOM 0 HB3 ASN A 38 9.300 -4.076 -3.672 1.00 0.00 H new ATOM 0 HD21 ASN A 38 5.636 -5.340 -5.036 1.00 0.00 H new ATOM 0 HD22 ASN A 38 6.015 -5.348 -3.310 1.00 0.00 H new ATOM 581 N GLY A 39 10.250 -6.216 -0.666 1.00 0.00 N ATOM 582 CA GLY A 39 11.226 -5.977 0.382 1.00 0.00 C ATOM 583 C GLY A 39 11.173 -4.539 0.862 1.00 0.00 C ATOM 584 O GLY A 39 12.226 -3.936 1.059 1.00 0.00 O ATOM 0 H GLY A 39 9.472 -6.798 -0.355 1.00 0.00 H new ATOM 0 HA2 GLY A 39 11.038 -6.650 1.219 1.00 0.00 H new ATOM 0 HA3 GLY A 39 12.226 -6.203 0.010 1.00 0.00 H new ATOM 588 N VAL A 40 9.970 -3.988 1.028 1.00 0.00 N ATOM 589 CA VAL A 40 9.726 -2.630 1.483 1.00 0.00 C ATOM 590 C VAL A 40 8.993 -2.747 2.811 1.00 0.00 C ATOM 591 O VAL A 40 7.925 -3.359 2.881 1.00 0.00 O ATOM 592 CB VAL A 40 8.872 -1.870 0.454 1.00 0.00 C ATOM 593 CG1 VAL A 40 8.721 -0.392 0.833 1.00 0.00 C ATOM 594 CG2 VAL A 40 9.437 -1.953 -0.964 1.00 0.00 C ATOM 0 H VAL A 40 9.109 -4.501 0.840 1.00 0.00 H new ATOM 0 HA VAL A 40 10.657 -2.076 1.600 1.00 0.00 H new ATOM 0 HB VAL A 40 7.898 -2.360 0.467 1.00 0.00 H new ATOM 0 HG11 VAL A 40 8.112 0.115 0.085 1.00 0.00 H new ATOM 0 HG12 VAL A 40 8.239 -0.314 1.807 1.00 0.00 H new ATOM 0 HG13 VAL A 40 9.705 0.075 0.877 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.792 -1.398 -1.646 1.00 0.00 H new ATOM 0 HG22 VAL A 40 10.439 -1.524 -0.982 1.00 0.00 H new ATOM 0 HG23 VAL A 40 9.483 -2.996 -1.277 1.00 0.00 H new ATOM 604 N ASP A 41 9.555 -2.163 3.864 1.00 0.00 N ATOM 605 CA ASP A 41 8.951 -2.201 5.191 1.00 0.00 C ATOM 606 C ASP A 41 9.422 -0.996 5.998 1.00 0.00 C ATOM 607 O ASP A 41 10.522 -1.011 6.564 1.00 0.00 O ATOM 608 CB ASP A 41 9.302 -3.524 5.870 1.00 0.00 C ATOM 609 CG ASP A 41 8.707 -3.655 7.263 1.00 0.00 C ATOM 610 OD1 ASP A 41 7.513 -3.340 7.454 1.00 0.00 O ATOM 611 OD2 ASP A 41 9.400 -4.213 8.144 1.00 0.00 O ATOM 0 H ASP A 41 10.437 -1.653 3.823 1.00 0.00 H new ATOM 0 HA ASP A 41 7.865 -2.144 5.118 1.00 0.00 H new ATOM 0 HB2 ASP A 41 8.948 -4.348 5.251 1.00 0.00 H new ATOM 0 HB3 ASP A 41 10.386 -3.616 5.934 1.00 0.00 H new ATOM 616 N GLY A 42 8.597 0.055 5.992 1.00 0.00 N ATOM 617 CA GLY A 42 8.853 1.310 6.687 1.00 0.00 C ATOM 618 C GLY A 42 7.591 1.946 7.267 1.00 0.00 C ATOM 619 O GLY A 42 6.754 1.265 7.857 1.00 0.00 O ATOM 0 H GLY A 42 7.710 0.051 5.489 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.566 1.133 7.492 1.00 0.00 H new ATOM 0 HA3 GLY A 42 9.321 2.011 5.996 1.00 0.00 H new ATOM 623 N GLU A 43 7.465 3.268 7.135 1.00 0.00 N ATOM 624 CA GLU A 43 6.338 4.036 7.642 1.00 0.00 C ATOM 625 C GLU A 43 5.174 4.040 6.657 1.00 0.00 C ATOM 626 O GLU A 43 5.246 4.669 5.598 1.00 0.00 O ATOM 627 CB GLU A 43 6.754 5.485 7.976 1.00 0.00 C ATOM 628 CG GLU A 43 5.546 6.284 8.510 1.00 0.00 C ATOM 629 CD GLU A 43 5.882 7.721 8.904 1.00 0.00 C ATOM 630 OE1 GLU A 43 6.134 8.566 8.013 1.00 0.00 O ATOM 631 OE2 GLU A 43 5.860 8.024 10.118 1.00 0.00 O ATOM 0 H GLU A 43 8.162 3.842 6.661 1.00 0.00 H new ATOM 0 HA GLU A 43 6.007 3.549 8.559 1.00 0.00 H new ATOM 0 HB2 GLU A 43 7.551 5.479 8.720 1.00 0.00 H new ATOM 0 HB3 GLU A 43 7.153 5.970 7.085 1.00 0.00 H new ATOM 0 HG2 GLU A 43 4.767 6.299 7.748 1.00 0.00 H new ATOM 0 HG3 GLU A 43 5.134 5.766 9.377 1.00 0.00 H new ATOM 638 N TRP A 44 4.100 3.356 7.042 1.00 0.00 N ATOM 639 CA TRP A 44 2.867 3.256 6.285 1.00 0.00 C ATOM 640 C TRP A 44 1.968 4.460 6.610 1.00 0.00 C ATOM 641 O TRP A 44 1.768 4.785 7.783 1.00 0.00 O ATOM 642 CB TRP A 44 2.162 1.943 6.645 1.00 0.00 C ATOM 643 CG TRP A 44 2.868 0.706 6.171 1.00 0.00 C ATOM 644 CD1 TRP A 44 3.989 0.172 6.706 1.00 0.00 C ATOM 645 CD2 TRP A 44 2.566 -0.117 5.010 1.00 0.00 C ATOM 646 NE1 TRP A 44 4.415 -0.897 5.950 1.00 0.00 N ATOM 647 CE2 TRP A 44 3.583 -1.103 4.875 1.00 0.00 C ATOM 648 CE3 TRP A 44 1.563 -0.102 4.023 1.00 0.00 C ATOM 649 CZ2 TRP A 44 3.609 -2.004 3.809 1.00 0.00 C ATOM 650 CZ3 TRP A 44 1.587 -0.991 2.938 1.00 0.00 C ATOM 651 CH2 TRP A 44 2.606 -1.940 2.828 1.00 0.00 C ATOM 0 H TRP A 44 4.069 2.840 7.921 1.00 0.00 H new ATOM 0 HA TRP A 44 3.082 3.261 5.216 1.00 0.00 H new ATOM 0 HB2 TRP A 44 2.051 1.890 7.728 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.157 1.957 6.222 1.00 0.00 H new ATOM 0 HD1 TRP A 44 4.480 0.532 7.598 1.00 0.00 H new ATOM 0 HE1 TRP A 44 5.238 -1.461 6.160 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.756 0.611 4.103 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 4.393 -2.743 3.739 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.815 -0.941 2.185 1.00 0.00 H new ATOM 0 HH2 TRP A 44 2.623 -2.622 1.991 1.00 0.00 H new ATOM 662 N THR A 45 1.350 5.057 5.592 1.00 0.00 N ATOM 663 CA THR A 45 0.446 6.206 5.666 1.00 0.00 C ATOM 664 C THR A 45 -0.859 5.915 4.905 1.00 0.00 C ATOM 665 O THR A 45 -0.943 4.892 4.219 1.00 0.00 O ATOM 666 CB THR A 45 1.150 7.437 5.067 1.00 0.00 C ATOM 667 OG1 THR A 45 1.274 7.238 3.672 1.00 0.00 O ATOM 668 CG2 THR A 45 2.548 7.675 5.647 1.00 0.00 C ATOM 0 H THR A 45 1.474 4.732 4.633 1.00 0.00 H new ATOM 0 HA THR A 45 0.193 6.401 6.708 1.00 0.00 H new ATOM 0 HB THR A 45 0.546 8.311 5.310 1.00 0.00 H new ATOM 0 HG1 THR A 45 1.656 6.352 3.501 1.00 0.00 H new ATOM 0 HG21 THR A 45 2.989 8.557 5.183 1.00 0.00 H new ATOM 0 HG22 THR A 45 2.474 7.830 6.723 1.00 0.00 H new ATOM 0 HG23 THR A 45 3.177 6.807 5.448 1.00 0.00 H new ATOM 676 N TYR A 46 -1.879 6.775 4.985 1.00 0.00 N ATOM 677 CA TYR A 46 -3.140 6.596 4.275 1.00 0.00 C ATOM 678 C TYR A 46 -3.726 7.970 3.945 1.00 0.00 C ATOM 679 O TYR A 46 -3.599 8.912 4.727 1.00 0.00 O ATOM 680 CB TYR A 46 -4.122 5.749 5.097 1.00 0.00 C ATOM 681 CG TYR A 46 -5.449 5.487 4.398 1.00 0.00 C ATOM 682 CD1 TYR A 46 -5.480 4.743 3.205 1.00 0.00 C ATOM 683 CD2 TYR A 46 -6.649 6.009 4.912 1.00 0.00 C ATOM 684 CE1 TYR A 46 -6.687 4.542 2.512 1.00 0.00 C ATOM 685 CE2 TYR A 46 -7.863 5.791 4.237 1.00 0.00 C ATOM 686 CZ TYR A 46 -7.891 5.075 3.018 1.00 0.00 C ATOM 687 OH TYR A 46 -9.047 4.891 2.314 1.00 0.00 O ATOM 0 H TYR A 46 -1.848 7.623 5.552 1.00 0.00 H new ATOM 0 HA TYR A 46 -2.958 6.056 3.346 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -3.653 4.794 5.333 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -4.315 6.252 6.044 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -4.565 4.321 2.816 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -6.638 6.580 5.829 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -6.692 3.979 1.591 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -8.783 6.174 4.654 1.00 0.00 H new ATOM 0 HH TYR A 46 -9.655 5.641 2.482 1.00 0.00 H new ATOM 697 N ASP A 47 -4.392 8.075 2.797 1.00 0.00 N ATOM 698 CA ASP A 47 -5.038 9.270 2.272 1.00 0.00 C ATOM 699 C ASP A 47 -6.381 8.816 1.723 1.00 0.00 C ATOM 700 O ASP A 47 -6.461 8.348 0.584 1.00 0.00 O ATOM 701 CB ASP A 47 -4.221 9.921 1.148 1.00 0.00 C ATOM 702 CG ASP A 47 -3.005 10.706 1.624 1.00 0.00 C ATOM 703 OD1 ASP A 47 -3.204 11.836 2.134 1.00 0.00 O ATOM 704 OD2 ASP A 47 -1.866 10.262 1.384 1.00 0.00 O ATOM 0 H ASP A 47 -4.500 7.276 2.172 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.137 10.017 3.060 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -3.889 9.143 0.460 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -4.871 10.590 0.584 1.00 0.00 H new ATOM 709 N ASP A 48 -7.444 8.911 2.524 1.00 0.00 N ATOM 710 CA ASP A 48 -8.801 8.501 2.144 1.00 0.00 C ATOM 711 C ASP A 48 -9.360 9.320 0.979 1.00 0.00 C ATOM 712 O ASP A 48 -10.166 8.834 0.187 1.00 0.00 O ATOM 713 CB ASP A 48 -9.742 8.606 3.356 1.00 0.00 C ATOM 714 CG ASP A 48 -10.696 7.416 3.477 1.00 0.00 C ATOM 715 OD1 ASP A 48 -11.032 6.748 2.475 1.00 0.00 O ATOM 716 OD2 ASP A 48 -11.082 7.087 4.620 1.00 0.00 O ATOM 0 H ASP A 48 -7.387 9.282 3.473 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.739 7.466 1.809 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.147 8.681 4.266 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -10.324 9.525 3.279 1.00 0.00 H new ATOM 721 N ALA A 49 -8.879 10.553 0.820 1.00 0.00 N ATOM 722 CA ALA A 49 -9.271 11.486 -0.238 1.00 0.00 C ATOM 723 C ALA A 49 -8.962 10.963 -1.644 1.00 0.00 C ATOM 724 O ALA A 49 -9.535 11.415 -2.638 1.00 0.00 O ATOM 725 CB ALA A 49 -8.471 12.756 -0.020 1.00 0.00 C ATOM 0 H ALA A 49 -8.178 10.945 1.449 1.00 0.00 H new ATOM 0 HA ALA A 49 -10.349 11.639 -0.182 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -8.730 13.485 -0.788 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.701 13.167 0.963 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -7.406 12.530 -0.078 1.00 0.00 H new ATOM 731 N THR A 50 -8.018 10.034 -1.730 1.00 0.00 N ATOM 732 CA THR A 50 -7.557 9.370 -2.946 1.00 0.00 C ATOM 733 C THR A 50 -7.428 7.851 -2.686 1.00 0.00 C ATOM 734 O THR A 50 -6.874 7.121 -3.510 1.00 0.00 O ATOM 735 CB THR A 50 -6.278 10.100 -3.428 1.00 0.00 C ATOM 736 OG1 THR A 50 -5.775 9.631 -4.666 1.00 0.00 O ATOM 737 CG2 THR A 50 -5.153 10.057 -2.391 1.00 0.00 C ATOM 0 H THR A 50 -7.523 9.703 -0.902 1.00 0.00 H new ATOM 0 HA THR A 50 -8.266 9.437 -3.771 1.00 0.00 H new ATOM 0 HB THR A 50 -6.606 11.130 -3.570 1.00 0.00 H new ATOM 0 HG1 THR A 50 -5.884 8.658 -4.716 1.00 0.00 H new ATOM 0 HG21 THR A 50 -4.280 10.583 -2.779 1.00 0.00 H new ATOM 0 HG22 THR A 50 -5.487 10.538 -1.472 1.00 0.00 H new ATOM 0 HG23 THR A 50 -4.889 9.020 -2.183 1.00 0.00 H new ATOM 745 N LYS A 51 -7.939 7.356 -1.548 1.00 0.00 N ATOM 746 CA LYS A 51 -7.917 5.966 -1.068 1.00 0.00 C ATOM 747 C LYS A 51 -6.574 5.316 -1.398 1.00 0.00 C ATOM 748 O LYS A 51 -6.503 4.271 -2.045 1.00 0.00 O ATOM 749 CB LYS A 51 -9.152 5.201 -1.566 1.00 0.00 C ATOM 750 CG LYS A 51 -10.421 5.987 -1.201 1.00 0.00 C ATOM 751 CD LYS A 51 -11.716 5.217 -1.410 1.00 0.00 C ATOM 752 CE LYS A 51 -12.039 4.344 -0.195 1.00 0.00 C ATOM 753 NZ LYS A 51 -13.390 3.781 -0.319 1.00 0.00 N ATOM 0 H LYS A 51 -8.417 7.968 -0.886 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.992 5.939 0.019 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -9.096 5.061 -2.645 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -9.184 4.208 -1.117 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -10.358 6.292 -0.156 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.454 6.899 -1.797 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -12.534 5.916 -1.588 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -11.632 4.592 -2.299 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.308 3.540 -0.112 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -11.966 4.936 0.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -13.598 3.190 0.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -14.084 4.553 -0.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -13.446 3.200 -1.180 1.00 0.00 H new ATOM 767 N THR A 52 -5.493 5.979 -0.996 1.00 0.00 N ATOM 768 CA THR A 52 -4.139 5.524 -1.248 1.00 0.00 C ATOM 769 C THR A 52 -3.386 5.309 0.054 1.00 0.00 C ATOM 770 O THR A 52 -3.605 6.022 1.027 1.00 0.00 O ATOM 771 CB THR A 52 -3.431 6.586 -2.104 1.00 0.00 C ATOM 772 OG1 THR A 52 -4.135 6.803 -3.313 1.00 0.00 O ATOM 773 CG2 THR A 52 -1.999 6.224 -2.496 1.00 0.00 C ATOM 0 H THR A 52 -5.539 6.858 -0.480 1.00 0.00 H new ATOM 0 HA THR A 52 -4.164 4.569 -1.772 1.00 0.00 H new ATOM 0 HB THR A 52 -3.407 7.473 -1.470 1.00 0.00 H new ATOM 0 HG1 THR A 52 -5.064 7.040 -3.112 1.00 0.00 H new ATOM 0 HG21 THR A 52 -1.573 7.026 -3.098 1.00 0.00 H new ATOM 0 HG22 THR A 52 -1.399 6.088 -1.596 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.002 5.299 -3.073 1.00 0.00 H new ATOM 781 N PHE A 53 -2.480 4.341 0.032 1.00 0.00 N ATOM 782 CA PHE A 53 -1.590 3.939 1.100 1.00 0.00 C ATOM 783 C PHE A 53 -0.182 4.147 0.565 1.00 0.00 C ATOM 784 O PHE A 53 0.059 3.885 -0.615 1.00 0.00 O ATOM 785 CB PHE A 53 -1.776 2.451 1.395 1.00 0.00 C ATOM 786 CG PHE A 53 -3.019 2.118 2.177 1.00 0.00 C ATOM 787 CD1 PHE A 53 -2.993 2.068 3.581 1.00 0.00 C ATOM 788 CD2 PHE A 53 -4.192 1.812 1.478 1.00 0.00 C ATOM 789 CE1 PHE A 53 -4.131 1.640 4.288 1.00 0.00 C ATOM 790 CE2 PHE A 53 -5.329 1.372 2.181 1.00 0.00 C ATOM 791 CZ PHE A 53 -5.295 1.277 3.585 1.00 0.00 C ATOM 0 H PHE A 53 -2.342 3.774 -0.804 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.782 4.507 2.011 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -1.800 1.907 0.451 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -0.908 2.092 1.948 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -2.101 2.358 4.116 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -4.225 1.913 0.403 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -4.112 1.590 5.367 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -6.227 1.107 1.643 1.00 0.00 H new ATOM 0 HZ PHE A 53 -6.163 0.925 4.123 1.00 0.00 H new ATOM 801 N THR A 54 0.747 4.636 1.380 1.00 0.00 N ATOM 802 CA THR A 54 2.120 4.829 0.944 1.00 0.00 C ATOM 803 C THR A 54 3.014 4.261 2.035 1.00 0.00 C ATOM 804 O THR A 54 2.738 4.482 3.212 1.00 0.00 O ATOM 805 CB THR A 54 2.403 6.310 0.660 1.00 0.00 C ATOM 806 OG1 THR A 54 1.382 6.839 -0.168 1.00 0.00 O ATOM 807 CG2 THR A 54 3.768 6.512 0.001 1.00 0.00 C ATOM 0 H THR A 54 0.571 4.906 2.348 1.00 0.00 H new ATOM 0 HA THR A 54 2.314 4.311 0.005 1.00 0.00 H new ATOM 0 HB THR A 54 2.417 6.838 1.613 1.00 0.00 H new ATOM 0 HG1 THR A 54 1.564 7.785 -0.347 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.929 7.574 -0.183 1.00 0.00 H new ATOM 0 HG22 THR A 54 4.550 6.135 0.661 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.799 5.971 -0.945 1.00 0.00 H new ATOM 815 N VAL A 55 4.045 3.509 1.670 1.00 0.00 N ATOM 816 CA VAL A 55 4.986 2.930 2.627 1.00 0.00 C ATOM 817 C VAL A 55 6.338 3.560 2.333 1.00 0.00 C ATOM 818 O VAL A 55 6.891 3.352 1.253 1.00 0.00 O ATOM 819 CB VAL A 55 4.955 1.393 2.614 1.00 0.00 C ATOM 820 CG1 VAL A 55 5.107 0.770 1.226 1.00 0.00 C ATOM 821 CG2 VAL A 55 6.020 0.822 3.566 1.00 0.00 C ATOM 0 H VAL A 55 4.255 3.281 0.698 1.00 0.00 H new ATOM 0 HA VAL A 55 4.715 3.158 3.658 1.00 0.00 H new ATOM 0 HB VAL A 55 3.957 1.121 2.959 1.00 0.00 H new ATOM 0 HG11 VAL A 55 5.074 -0.316 1.309 1.00 0.00 H new ATOM 0 HG12 VAL A 55 4.294 1.110 0.584 1.00 0.00 H new ATOM 0 HG13 VAL A 55 6.061 1.072 0.794 1.00 0.00 H new ATOM 0 HG21 VAL A 55 5.982 -0.267 3.543 1.00 0.00 H new ATOM 0 HG22 VAL A 55 7.008 1.158 3.250 1.00 0.00 H new ATOM 0 HG23 VAL A 55 5.826 1.170 4.580 1.00 0.00 H new ATOM 831 N THR A 56 6.827 4.383 3.256 1.00 0.00 N ATOM 832 CA THR A 56 8.095 5.075 3.122 1.00 0.00 C ATOM 833 C THR A 56 9.162 4.273 3.868 1.00 0.00 C ATOM 834 O THR A 56 9.160 4.265 5.102 1.00 0.00 O ATOM 835 CB THR A 56 8.000 6.507 3.674 1.00 0.00 C ATOM 836 OG1 THR A 56 6.678 7.035 3.611 1.00 0.00 O ATOM 837 CG2 THR A 56 8.959 7.393 2.879 1.00 0.00 C ATOM 0 H THR A 56 6.342 4.588 4.130 1.00 0.00 H new ATOM 0 HA THR A 56 8.362 5.154 2.068 1.00 0.00 H new ATOM 0 HB THR A 56 8.273 6.485 4.729 1.00 0.00 H new ATOM 0 HG1 THR A 56 6.671 7.945 3.975 1.00 0.00 H new ATOM 0 HG21 THR A 56 8.907 8.415 3.255 1.00 0.00 H new ATOM 0 HG22 THR A 56 9.976 7.017 2.988 1.00 0.00 H new ATOM 0 HG23 THR A 56 8.678 7.379 1.826 1.00 0.00 H new ATOM 845 N GLU A 57 10.005 3.536 3.150 1.00 0.00 N ATOM 846 CA GLU A 57 11.078 2.736 3.730 1.00 0.00 C ATOM 847 C GLU A 57 12.112 3.643 4.402 1.00 0.00 C ATOM 848 O GLU A 57 12.151 4.856 4.087 1.00 0.00 O ATOM 849 CB GLU A 57 11.707 1.856 2.645 1.00 0.00 C ATOM 850 CG GLU A 57 12.356 0.603 3.225 1.00 0.00 C ATOM 851 CD GLU A 57 13.399 -0.036 2.300 1.00 0.00 C ATOM 852 OE1 GLU A 57 13.950 0.645 1.397 1.00 0.00 O ATOM 853 OE2 GLU A 57 13.724 -1.217 2.558 1.00 0.00 O ATOM 0 H GLU A 57 9.960 3.477 2.133 1.00 0.00 H new ATOM 0 HA GLU A 57 10.673 2.081 4.501 1.00 0.00 H new ATOM 0 HB2 GLU A 57 10.942 1.567 1.925 1.00 0.00 H new ATOM 0 HB3 GLU A 57 12.455 2.432 2.101 1.00 0.00 H new ATOM 0 HG2 GLU A 57 12.831 0.856 4.173 1.00 0.00 H new ATOM 0 HG3 GLU A 57 11.579 -0.130 3.443 1.00 0.00 H new