USER MOD reduce.3.24.130724 H: found=0, std=0, add=428, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 428 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 50 THR OG1 : rot 180:sc= 0.0373 USER MOD Set 1.2: A 52 THR OG1 : rot 120:sc= -0.321 USER MOD Set 2.1: A 17 THR OG1 : rot 167:sc= -0.762 USER MOD Set 2.2: A 34 TYR OH : rot 15:sc= -1.45 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -160:sc= -0.0561 (180deg=-0.715) USER MOD Single : A 2 THR OG1 : rot 126:sc= 0.725 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -170:sc= -0.23 USER MOD Single : A 26 THR OG1 : rot -150:sc= 0 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 33 GLN : amide:sc= -0.127 K(o=-0.13,f=-1.4!) USER MOD Single : A 36 ASN : amide:sc= -0.109 K(o=-0.11,f=-0.97) USER MOD Single : A 38 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= -1.12 USER MOD Single : A 46 TYR OH : rot 0:sc= -2.77 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 147:sc= 0.0792 USER MOD Single : A 56 THR OG1 : rot -9:sc= -0.287! USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 17.043 -1.490 3.262 1.00 0.00 N ATOM 2 CA MET A 1 15.635 -1.944 3.448 1.00 0.00 C ATOM 3 C MET A 1 14.662 -0.826 3.064 1.00 0.00 C ATOM 4 O MET A 1 14.624 0.217 3.690 1.00 0.00 O ATOM 5 CB MET A 1 15.516 -2.269 4.938 1.00 0.00 C ATOM 6 CG MET A 1 16.441 -3.438 5.283 1.00 0.00 C ATOM 7 SD MET A 1 16.113 -3.985 6.977 1.00 0.00 S ATOM 8 CE MET A 1 16.877 -5.620 6.840 1.00 0.00 C ATOM 0 H1 MET A 1 17.668 -2.318 3.192 1.00 0.00 H new ATOM 0 H2 MET A 1 17.114 -0.927 2.390 1.00 0.00 H new ATOM 0 H3 MET A 1 17.330 -0.907 4.074 1.00 0.00 H new ATOM 0 HA MET A 1 15.394 -2.803 2.822 1.00 0.00 H new ATOM 0 HB2 MET A 1 15.780 -1.395 5.534 1.00 0.00 H new ATOM 0 HB3 MET A 1 14.485 -2.523 5.184 1.00 0.00 H new ATOM 0 HG2 MET A 1 16.281 -4.261 4.586 1.00 0.00 H new ATOM 0 HG3 MET A 1 17.483 -3.134 5.183 1.00 0.00 H new ATOM 0 HE1 MET A 1 16.788 -6.144 7.792 1.00 0.00 H new ATOM 0 HE2 MET A 1 16.373 -6.193 6.062 1.00 0.00 H new ATOM 0 HE3 MET A 1 17.931 -5.509 6.584 1.00 0.00 H new ATOM 20 N THR A 2 13.877 -1.038 2.038 1.00 0.00 N ATOM 21 CA THR A 2 12.902 0.006 1.604 1.00 0.00 C ATOM 22 C THR A 2 11.587 -0.146 2.374 1.00 0.00 C ATOM 23 O THR A 2 10.886 -1.131 2.234 1.00 0.00 O ATOM 24 CB THR A 2 12.684 -0.255 0.113 1.00 0.00 C ATOM 25 OG1 THR A 2 13.940 -0.455 -0.520 1.00 0.00 O ATOM 26 CG2 THR A 2 11.978 0.945 -0.517 1.00 0.00 C ATOM 0 H THR A 2 13.870 -1.892 1.481 1.00 0.00 H new ATOM 0 HA THR A 2 13.265 1.016 1.793 1.00 0.00 H new ATOM 0 HB THR A 2 12.068 -1.145 -0.015 1.00 0.00 H new ATOM 0 HG1 THR A 2 13.932 -1.309 -1.000 1.00 0.00 H new ATOM 0 HG21 THR A 2 11.823 0.759 -1.580 1.00 0.00 H new ATOM 0 HG22 THR A 2 11.014 1.097 -0.031 1.00 0.00 H new ATOM 0 HG23 THR A 2 12.593 1.836 -0.391 1.00 0.00 H new ATOM 34 N THR A 3 11.254 0.821 3.192 1.00 0.00 N ATOM 35 CA THR A 3 9.997 0.743 3.982 1.00 0.00 C ATOM 36 C THR A 3 8.855 1.480 3.268 1.00 0.00 C ATOM 37 O THR A 3 8.520 2.600 3.605 1.00 0.00 O ATOM 38 CB THR A 3 10.323 1.407 5.328 1.00 0.00 C ATOM 39 OG1 THR A 3 9.169 1.379 6.155 1.00 0.00 O ATOM 40 CG2 THR A 3 10.763 2.862 5.118 1.00 0.00 C ATOM 0 H THR A 3 11.806 1.665 3.344 1.00 0.00 H new ATOM 0 HA THR A 3 9.662 -0.286 4.110 1.00 0.00 H new ATOM 0 HB THR A 3 11.137 0.860 5.803 1.00 0.00 H new ATOM 0 HG1 THR A 3 9.373 1.801 7.016 1.00 0.00 H new ATOM 0 HG21 THR A 3 10.990 3.316 6.082 1.00 0.00 H new ATOM 0 HG22 THR A 3 11.652 2.886 4.488 1.00 0.00 H new ATOM 0 HG23 THR A 3 9.960 3.419 4.635 1.00 0.00 H new ATOM 48 N PHE A 4 8.248 0.852 2.290 1.00 0.00 N ATOM 49 CA PHE A 4 7.120 1.512 1.561 1.00 0.00 C ATOM 50 C PHE A 4 5.967 1.790 2.532 1.00 0.00 C ATOM 51 O PHE A 4 6.049 1.476 3.705 1.00 0.00 O ATOM 52 CB PHE A 4 6.684 0.511 0.487 1.00 0.00 C ATOM 53 CG PHE A 4 7.800 0.303 -0.507 1.00 0.00 C ATOM 54 CD1 PHE A 4 7.945 1.175 -1.592 1.00 0.00 C ATOM 55 CD2 PHE A 4 8.687 -0.768 -0.345 1.00 0.00 C ATOM 56 CE1 PHE A 4 8.977 0.974 -2.517 1.00 0.00 C ATOM 57 CE2 PHE A 4 9.719 -0.967 -1.269 1.00 0.00 C ATOM 58 CZ PHE A 4 9.863 -0.096 -2.355 1.00 0.00 C ATOM 0 H PHE A 4 8.484 -0.086 1.966 1.00 0.00 H new ATOM 0 HA PHE A 4 7.416 2.465 1.123 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.417 -0.439 0.950 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.794 0.878 -0.024 1.00 0.00 H new ATOM 0 HD1 PHE A 4 7.262 2.002 -1.716 1.00 0.00 H new ATOM 0 HD2 PHE A 4 8.575 -1.440 0.493 1.00 0.00 H new ATOM 0 HE1 PHE A 4 9.089 1.645 -3.356 1.00 0.00 H new ATOM 0 HE2 PHE A 4 10.404 -1.792 -1.144 1.00 0.00 H new ATOM 0 HZ PHE A 4 10.659 -0.250 -3.069 1.00 0.00 H new ATOM 68 N LYS A 5 4.898 2.375 2.053 1.00 0.00 N ATOM 69 CA LYS A 5 3.739 2.675 2.950 1.00 0.00 C ATOM 70 C LYS A 5 2.439 2.733 2.140 1.00 0.00 C ATOM 71 O LYS A 5 2.338 3.456 1.168 1.00 0.00 O ATOM 72 CB LYS A 5 4.057 4.043 3.557 1.00 0.00 C ATOM 73 CG LYS A 5 2.962 4.433 4.551 1.00 0.00 C ATOM 74 CD LYS A 5 3.472 5.556 5.457 1.00 0.00 C ATOM 75 CE LYS A 5 2.818 5.438 6.836 1.00 0.00 C ATOM 76 NZ LYS A 5 3.719 6.188 7.755 1.00 0.00 N ATOM 0 H LYS A 5 4.777 2.658 1.080 1.00 0.00 H new ATOM 0 HA LYS A 5 3.598 1.911 3.714 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.024 4.013 4.060 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.130 4.793 2.769 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.070 4.759 4.016 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.676 3.569 5.151 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.556 5.497 5.551 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.242 6.526 5.016 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.814 5.862 6.834 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.723 4.396 7.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.337 6.152 8.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.666 5.757 7.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.785 7.179 7.445 1.00 0.00 H new ATOM 90 N LEU A 6 1.443 1.978 2.538 1.00 0.00 N ATOM 91 CA LEU A 6 0.146 1.991 1.796 1.00 0.00 C ATOM 92 C LEU A 6 -0.899 2.799 2.572 1.00 0.00 C ATOM 93 O LEU A 6 -1.050 2.647 3.769 1.00 0.00 O ATOM 94 CB LEU A 6 -0.278 0.518 1.694 1.00 0.00 C ATOM 95 CG LEU A 6 -1.653 0.413 1.012 1.00 0.00 C ATOM 96 CD1 LEU A 6 -1.529 0.796 -0.464 1.00 0.00 C ATOM 97 CD2 LEU A 6 -2.175 -1.023 1.128 1.00 0.00 C ATOM 0 H LEU A 6 1.474 1.354 3.344 1.00 0.00 H new ATOM 0 HA LEU A 6 0.241 2.453 0.813 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.463 -0.044 1.126 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.321 0.074 2.688 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.350 1.093 1.502 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.505 0.720 -0.943 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.164 1.820 -0.545 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.829 0.121 -0.957 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.149 -1.096 0.645 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.477 -1.704 0.642 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.271 -1.291 2.180 1.00 0.00 H new ATOM 109 N ILE A 7 -1.633 3.638 1.888 1.00 0.00 N ATOM 110 CA ILE A 7 -2.689 4.442 2.566 1.00 0.00 C ATOM 111 C ILE A 7 -3.986 3.614 2.604 1.00 0.00 C ATOM 112 O ILE A 7 -4.079 2.588 1.954 1.00 0.00 O ATOM 113 CB ILE A 7 -2.806 5.732 1.715 1.00 0.00 C ATOM 114 CG1 ILE A 7 -3.262 6.889 2.603 1.00 0.00 C ATOM 115 CG2 ILE A 7 -3.795 5.567 0.549 1.00 0.00 C ATOM 116 CD1 ILE A 7 -2.051 7.491 3.320 1.00 0.00 C ATOM 0 H ILE A 7 -1.545 3.800 0.885 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.467 4.701 3.601 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.823 5.939 1.293 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.757 7.651 2.000 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.991 6.536 3.332 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.845 6.495 -0.020 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.459 4.760 -0.102 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.784 5.328 0.941 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.376 8.316 3.953 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.576 6.727 3.935 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.337 7.859 2.583 1.00 0.00 H new ATOM 128 N ILE A 8 -4.975 4.036 3.350 1.00 0.00 N ATOM 129 CA ILE A 8 -6.242 3.247 3.406 1.00 0.00 C ATOM 130 C ILE A 8 -7.450 4.145 3.123 1.00 0.00 C ATOM 131 O ILE A 8 -8.226 4.448 4.009 1.00 0.00 O ATOM 132 CB ILE A 8 -6.297 2.682 4.831 1.00 0.00 C ATOM 133 CG1 ILE A 8 -5.063 1.809 5.082 1.00 0.00 C ATOM 134 CG2 ILE A 8 -7.557 1.829 5.006 1.00 0.00 C ATOM 135 CD1 ILE A 8 -5.030 1.381 6.551 1.00 0.00 C ATOM 0 H ILE A 8 -4.961 4.884 3.917 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.267 2.456 2.657 1.00 0.00 H new ATOM 0 HB ILE A 8 -6.317 3.509 5.541 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.089 0.931 4.437 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -4.157 2.361 4.833 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -7.589 1.431 6.020 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -8.440 2.443 4.829 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.540 1.004 4.293 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -4.152 0.760 6.729 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.984 2.265 7.187 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.930 0.812 6.785 1.00 0.00 H new ATOM 147 N ASN A 9 -7.629 4.553 1.890 1.00 0.00 N ATOM 148 CA ASN A 9 -8.805 5.407 1.552 1.00 0.00 C ATOM 149 C ASN A 9 -9.932 4.516 1.027 1.00 0.00 C ATOM 150 O ASN A 9 -10.525 4.779 -0.002 1.00 0.00 O ATOM 151 CB ASN A 9 -8.313 6.375 0.471 1.00 0.00 C ATOM 152 CG ASN A 9 -8.192 7.784 1.056 1.00 0.00 C ATOM 153 OD1 ASN A 9 -9.176 8.375 1.455 1.00 0.00 O ATOM 154 ND2 ASN A 9 -7.018 8.351 1.124 1.00 0.00 N ATOM 0 H ASN A 9 -7.013 4.332 1.108 1.00 0.00 H new ATOM 0 HA ASN A 9 -9.194 5.954 2.411 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -7.347 6.046 0.087 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.006 6.378 -0.370 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -6.927 9.290 1.512 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -6.192 7.855 0.789 1.00 0.00 H new ATOM 161 N GLY A 10 -10.217 3.455 1.736 1.00 0.00 N ATOM 162 CA GLY A 10 -11.293 2.517 1.304 1.00 0.00 C ATOM 163 C GLY A 10 -12.502 2.665 2.225 1.00 0.00 C ATOM 164 O GLY A 10 -12.377 3.064 3.367 1.00 0.00 O ATOM 0 H GLY A 10 -9.746 3.197 2.603 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.580 2.727 0.274 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.927 1.491 1.330 1.00 0.00 H new ATOM 168 N LYS A 11 -13.670 2.338 1.736 1.00 0.00 N ATOM 169 CA LYS A 11 -14.897 2.449 2.582 1.00 0.00 C ATOM 170 C LYS A 11 -14.927 1.346 3.655 1.00 0.00 C ATOM 171 O LYS A 11 -15.787 1.343 4.516 1.00 0.00 O ATOM 172 CB LYS A 11 -16.077 2.298 1.610 1.00 0.00 C ATOM 173 CG LYS A 11 -16.071 0.899 0.975 1.00 0.00 C ATOM 174 CD LYS A 11 -16.726 0.961 -0.406 1.00 0.00 C ATOM 175 CE LYS A 11 -18.204 1.329 -0.256 1.00 0.00 C ATOM 176 NZ LYS A 11 -18.623 1.791 -1.608 1.00 0.00 N ATOM 0 H LYS A 11 -13.828 1.999 0.787 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.933 3.398 3.117 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -17.016 2.460 2.140 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -16.015 3.058 0.831 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -15.048 0.532 0.888 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -16.608 0.197 1.612 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -16.218 1.698 -1.028 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -16.629 -0.001 -0.909 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -18.794 0.472 0.069 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -18.342 2.112 0.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -19.627 2.062 -1.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -18.049 2.612 -1.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -18.486 1.023 -2.295 1.00 0.00 H new ATOM 190 N THR A 12 -14.005 0.408 3.609 1.00 0.00 N ATOM 191 CA THR A 12 -13.999 -0.685 4.625 1.00 0.00 C ATOM 192 C THR A 12 -13.015 -0.358 5.750 1.00 0.00 C ATOM 193 O THR A 12 -13.211 -0.749 6.885 1.00 0.00 O ATOM 194 CB THR A 12 -13.550 -1.932 3.863 1.00 0.00 C ATOM 195 OG1 THR A 12 -14.271 -2.025 2.642 1.00 0.00 O ATOM 196 CG2 THR A 12 -13.821 -3.175 4.712 1.00 0.00 C ATOM 0 H THR A 12 -13.262 0.357 2.913 1.00 0.00 H new ATOM 0 HA THR A 12 -14.975 -0.822 5.090 1.00 0.00 H new ATOM 0 HB THR A 12 -12.483 -1.864 3.651 1.00 0.00 H new ATOM 0 HG1 THR A 12 -13.983 -2.823 2.152 1.00 0.00 H new ATOM 0 HG21 THR A 12 -13.501 -4.064 4.168 1.00 0.00 H new ATOM 0 HG22 THR A 12 -13.268 -3.104 5.649 1.00 0.00 H new ATOM 0 HG23 THR A 12 -14.888 -3.245 4.925 1.00 0.00 H new ATOM 204 N LEU A 13 -11.958 0.355 5.444 1.00 0.00 N ATOM 205 CA LEU A 13 -10.961 0.704 6.500 1.00 0.00 C ATOM 206 C LEU A 13 -10.376 2.097 6.244 1.00 0.00 C ATOM 207 O LEU A 13 -10.399 2.594 5.134 1.00 0.00 O ATOM 208 CB LEU A 13 -9.877 -0.369 6.388 1.00 0.00 C ATOM 209 CG LEU A 13 -9.397 -0.762 7.786 1.00 0.00 C ATOM 210 CD1 LEU A 13 -10.431 -1.676 8.443 1.00 0.00 C ATOM 211 CD2 LEU A 13 -8.061 -1.501 7.676 1.00 0.00 C ATOM 0 H LEU A 13 -11.744 0.709 4.511 1.00 0.00 H new ATOM 0 HA LEU A 13 -11.405 0.732 7.495 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -10.269 -1.243 5.868 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -9.041 0.005 5.797 1.00 0.00 H new ATOM 0 HG LEU A 13 -9.269 0.135 8.392 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -10.088 -1.956 9.439 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -11.383 -1.151 8.521 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -10.560 -2.574 7.838 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.717 -1.782 8.672 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.190 -2.398 7.070 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.323 -0.850 7.208 1.00 0.00 H new ATOM 223 N LYS A 14 -9.856 2.728 7.268 1.00 0.00 N ATOM 224 CA LYS A 14 -9.271 4.092 7.098 1.00 0.00 C ATOM 225 C LYS A 14 -7.988 4.232 7.923 1.00 0.00 C ATOM 226 O LYS A 14 -7.930 3.821 9.067 1.00 0.00 O ATOM 227 CB LYS A 14 -10.345 5.050 7.614 1.00 0.00 C ATOM 228 CG LYS A 14 -11.311 5.396 6.480 1.00 0.00 C ATOM 229 CD LYS A 14 -12.671 5.776 7.068 1.00 0.00 C ATOM 230 CE LYS A 14 -13.555 6.369 5.970 1.00 0.00 C ATOM 231 NZ LYS A 14 -13.310 7.836 6.032 1.00 0.00 N ATOM 0 H LYS A 14 -9.812 2.355 8.216 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.002 4.296 6.062 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.888 4.592 8.441 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.882 5.958 8.000 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.915 6.222 5.889 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.418 4.545 5.807 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -13.150 4.898 7.500 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.541 6.498 7.874 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -13.294 5.966 4.992 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -14.606 6.136 6.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.882 8.314 5.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.574 8.193 6.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.302 8.027 5.860 1.00 0.00 H new ATOM 245 N GLY A 15 -6.961 4.810 7.350 1.00 0.00 N ATOM 246 CA GLY A 15 -5.680 4.982 8.092 1.00 0.00 C ATOM 247 C GLY A 15 -4.504 4.701 7.155 1.00 0.00 C ATOM 248 O GLY A 15 -4.520 5.074 5.997 1.00 0.00 O ATOM 0 H GLY A 15 -6.958 5.171 6.396 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -5.610 5.996 8.487 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -5.648 4.305 8.945 1.00 0.00 H new ATOM 252 N GLU A 16 -3.483 4.046 7.650 1.00 0.00 N ATOM 253 CA GLU A 16 -2.299 3.735 6.792 1.00 0.00 C ATOM 254 C GLU A 16 -1.607 2.457 7.278 1.00 0.00 C ATOM 255 O GLU A 16 -1.897 1.953 8.348 1.00 0.00 O ATOM 256 CB GLU A 16 -1.368 4.946 6.931 1.00 0.00 C ATOM 257 CG GLU A 16 -0.974 5.146 8.400 1.00 0.00 C ATOM 258 CD GLU A 16 -0.807 6.641 8.683 1.00 0.00 C ATOM 259 OE1 GLU A 16 0.199 7.193 8.270 1.00 0.00 O ATOM 260 OE2 GLU A 16 -1.689 7.207 9.308 1.00 0.00 O ATOM 0 H GLU A 16 -3.419 3.713 8.612 1.00 0.00 H new ATOM 0 HA GLU A 16 -2.581 3.562 5.753 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.475 4.799 6.324 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.865 5.841 6.555 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.738 4.724 9.053 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -0.045 4.618 8.614 1.00 0.00 H new ATOM 267 N THR A 17 -0.698 1.931 6.496 1.00 0.00 N ATOM 268 CA THR A 17 0.018 0.684 6.901 1.00 0.00 C ATOM 269 C THR A 17 1.426 0.660 6.296 1.00 0.00 C ATOM 270 O THR A 17 1.657 1.179 5.220 1.00 0.00 O ATOM 271 CB THR A 17 -0.829 -0.457 6.335 1.00 0.00 C ATOM 272 OG1 THR A 17 -2.175 -0.299 6.759 1.00 0.00 O ATOM 273 CG2 THR A 17 -0.288 -1.797 6.836 1.00 0.00 C ATOM 0 H THR A 17 -0.421 2.313 5.592 1.00 0.00 H new ATOM 0 HA THR A 17 0.137 0.608 7.982 1.00 0.00 H new ATOM 0 HB THR A 17 -0.785 -0.436 5.246 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.753 -0.897 6.242 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.893 -2.608 6.431 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.745 -1.917 6.509 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.330 -1.822 7.925 1.00 0.00 H new ATOM 281 N THR A 18 2.364 0.058 6.982 1.00 0.00 N ATOM 282 CA THR A 18 3.761 -0.008 6.457 1.00 0.00 C ATOM 283 C THR A 18 4.289 -1.443 6.541 1.00 0.00 C ATOM 284 O THR A 18 3.692 -2.295 7.171 1.00 0.00 O ATOM 285 CB THR A 18 4.570 0.915 7.369 1.00 0.00 C ATOM 286 OG1 THR A 18 4.200 0.684 8.721 1.00 0.00 O ATOM 287 CG2 THR A 18 4.288 2.373 7.003 1.00 0.00 C ATOM 0 H THR A 18 2.222 -0.392 7.886 1.00 0.00 H new ATOM 0 HA THR A 18 3.825 0.294 5.412 1.00 0.00 H new ATOM 0 HB THR A 18 5.633 0.711 7.242 1.00 0.00 H new ATOM 0 HG1 THR A 18 4.719 1.273 9.307 1.00 0.00 H new ATOM 0 HG21 THR A 18 4.865 3.030 7.654 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.572 2.549 5.966 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.225 2.581 7.128 1.00 0.00 H new ATOM 295 N THR A 19 5.404 -1.712 5.910 1.00 0.00 N ATOM 296 CA THR A 19 5.978 -3.092 5.948 1.00 0.00 C ATOM 297 C THR A 19 7.439 -3.075 5.487 1.00 0.00 C ATOM 298 O THR A 19 7.976 -2.040 5.137 1.00 0.00 O ATOM 299 CB THR A 19 5.111 -3.914 4.985 1.00 0.00 C ATOM 300 OG1 THR A 19 5.588 -5.252 4.950 1.00 0.00 O ATOM 301 CG2 THR A 19 5.171 -3.314 3.575 1.00 0.00 C ATOM 0 H THR A 19 5.942 -1.035 5.369 1.00 0.00 H new ATOM 0 HA THR A 19 5.973 -3.512 6.954 1.00 0.00 H new ATOM 0 HB THR A 19 4.078 -3.898 5.333 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.143 -5.739 4.225 1.00 0.00 H new ATOM 0 HG21 THR A 19 4.552 -3.906 2.901 1.00 0.00 H new ATOM 0 HG22 THR A 19 4.802 -2.289 3.600 1.00 0.00 H new ATOM 0 HG23 THR A 19 6.202 -3.320 3.220 1.00 0.00 H new ATOM 309 N GLU A 20 8.082 -4.215 5.485 1.00 0.00 N ATOM 310 CA GLU A 20 9.508 -4.277 5.047 1.00 0.00 C ATOM 311 C GLU A 20 9.610 -4.962 3.681 1.00 0.00 C ATOM 312 O GLU A 20 9.093 -6.044 3.481 1.00 0.00 O ATOM 313 CB GLU A 20 10.218 -5.107 6.118 1.00 0.00 C ATOM 314 CG GLU A 20 11.611 -4.527 6.376 1.00 0.00 C ATOM 315 CD GLU A 20 12.576 -5.655 6.743 1.00 0.00 C ATOM 316 OE1 GLU A 20 12.686 -5.954 7.921 1.00 0.00 O ATOM 317 OE2 GLU A 20 13.190 -6.201 5.841 1.00 0.00 O ATOM 0 H GLU A 20 7.679 -5.108 5.769 1.00 0.00 H new ATOM 0 HA GLU A 20 9.951 -3.287 4.941 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.636 -5.105 7.039 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.299 -6.145 5.794 1.00 0.00 H new ATOM 0 HG2 GLU A 20 11.968 -4.003 5.489 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.568 -3.795 7.182 1.00 0.00 H new ATOM 324 N ALA A 21 10.273 -4.335 2.743 1.00 0.00 N ATOM 325 CA ALA A 21 10.414 -4.941 1.385 1.00 0.00 C ATOM 326 C ALA A 21 11.677 -4.414 0.700 1.00 0.00 C ATOM 327 O ALA A 21 11.988 -3.240 0.773 1.00 0.00 O ATOM 328 CB ALA A 21 9.165 -4.497 0.622 1.00 0.00 C ATOM 0 H ALA A 21 10.724 -3.427 2.860 1.00 0.00 H new ATOM 0 HA ALA A 21 10.503 -6.027 1.424 1.00 0.00 H new ATOM 0 HB1 ALA A 21 9.193 -4.903 -0.389 1.00 0.00 H new ATOM 0 HB2 ALA A 21 8.276 -4.863 1.135 1.00 0.00 H new ATOM 0 HB3 ALA A 21 9.135 -3.408 0.575 1.00 0.00 H new ATOM 334 N VAL A 22 12.406 -5.275 0.035 1.00 0.00 N ATOM 335 CA VAL A 22 13.651 -4.837 -0.658 1.00 0.00 C ATOM 336 C VAL A 22 13.333 -3.756 -1.699 1.00 0.00 C ATOM 337 O VAL A 22 14.168 -2.931 -2.021 1.00 0.00 O ATOM 338 CB VAL A 22 14.198 -6.102 -1.329 1.00 0.00 C ATOM 339 CG1 VAL A 22 14.526 -7.148 -0.261 1.00 0.00 C ATOM 340 CG2 VAL A 22 13.162 -6.679 -2.301 1.00 0.00 C ATOM 0 H VAL A 22 12.189 -6.267 -0.057 1.00 0.00 H new ATOM 0 HA VAL A 22 14.375 -4.400 0.030 1.00 0.00 H new ATOM 0 HB VAL A 22 15.101 -5.843 -1.882 1.00 0.00 H new ATOM 0 HG11 VAL A 22 14.915 -8.047 -0.739 1.00 0.00 H new ATOM 0 HG12 VAL A 22 15.275 -6.748 0.422 1.00 0.00 H new ATOM 0 HG13 VAL A 22 13.622 -7.395 0.296 1.00 0.00 H new ATOM 0 HG21 VAL A 22 13.564 -7.577 -2.770 1.00 0.00 H new ATOM 0 HG22 VAL A 22 12.252 -6.931 -1.756 1.00 0.00 H new ATOM 0 HG23 VAL A 22 12.932 -5.940 -3.069 1.00 0.00 H new ATOM 350 N ASP A 23 12.130 -3.751 -2.220 1.00 0.00 N ATOM 351 CA ASP A 23 11.746 -2.719 -3.237 1.00 0.00 C ATOM 352 C ASP A 23 10.251 -2.821 -3.560 1.00 0.00 C ATOM 353 O ASP A 23 9.538 -3.627 -2.994 1.00 0.00 O ATOM 354 CB ASP A 23 12.591 -3.022 -4.484 1.00 0.00 C ATOM 355 CG ASP A 23 12.391 -4.476 -4.938 1.00 0.00 C ATOM 356 OD1 ASP A 23 11.403 -5.078 -4.549 1.00 0.00 O ATOM 357 OD2 ASP A 23 13.236 -4.963 -5.671 1.00 0.00 O ATOM 0 H ASP A 23 11.395 -4.418 -1.985 1.00 0.00 H new ATOM 0 HA ASP A 23 11.926 -1.708 -2.872 1.00 0.00 H new ATOM 0 HB2 ASP A 23 12.314 -2.343 -5.290 1.00 0.00 H new ATOM 0 HB3 ASP A 23 13.644 -2.846 -4.267 1.00 0.00 H new ATOM 362 N ALA A 24 9.775 -2.001 -4.464 1.00 0.00 N ATOM 363 CA ALA A 24 8.327 -2.031 -4.831 1.00 0.00 C ATOM 364 C ALA A 24 7.913 -3.429 -5.308 1.00 0.00 C ATOM 365 O ALA A 24 6.759 -3.804 -5.221 1.00 0.00 O ATOM 366 CB ALA A 24 8.175 -1.015 -5.965 1.00 0.00 C ATOM 0 H ALA A 24 10.331 -1.309 -4.966 1.00 0.00 H new ATOM 0 HA ALA A 24 7.692 -1.791 -3.978 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.134 -0.982 -6.287 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.477 -0.029 -5.613 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.805 -1.309 -6.804 1.00 0.00 H new ATOM 372 N ALA A 25 8.846 -4.199 -5.811 1.00 0.00 N ATOM 373 CA ALA A 25 8.508 -5.576 -6.297 1.00 0.00 C ATOM 374 C ALA A 25 7.912 -6.413 -5.159 1.00 0.00 C ATOM 375 O ALA A 25 7.145 -7.329 -5.389 1.00 0.00 O ATOM 376 CB ALA A 25 9.835 -6.182 -6.775 1.00 0.00 C ATOM 0 H ALA A 25 9.827 -3.935 -5.907 1.00 0.00 H new ATOM 0 HA ALA A 25 7.766 -5.553 -7.096 1.00 0.00 H new ATOM 0 HB1 ALA A 25 9.661 -7.192 -7.145 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.248 -5.568 -7.576 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.540 -6.216 -5.944 1.00 0.00 H new ATOM 382 N THR A 26 8.263 -6.105 -3.936 1.00 0.00 N ATOM 383 CA THR A 26 7.723 -6.878 -2.777 1.00 0.00 C ATOM 384 C THR A 26 6.740 -6.018 -1.976 1.00 0.00 C ATOM 385 O THR A 26 5.836 -6.527 -1.340 1.00 0.00 O ATOM 386 CB THR A 26 8.948 -7.225 -1.930 1.00 0.00 C ATOM 387 OG1 THR A 26 9.999 -7.664 -2.779 1.00 0.00 O ATOM 388 CG2 THR A 26 8.589 -8.335 -0.941 1.00 0.00 C ATOM 0 H THR A 26 8.902 -5.349 -3.690 1.00 0.00 H new ATOM 0 HA THR A 26 7.179 -7.768 -3.092 1.00 0.00 H new ATOM 0 HB THR A 26 9.271 -6.342 -1.378 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.563 -8.304 -2.297 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.463 -8.582 -0.338 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.783 -7.996 -0.290 1.00 0.00 H new ATOM 0 HG23 THR A 26 8.265 -9.220 -1.489 1.00 0.00 H new ATOM 396 N ALA A 27 6.913 -4.720 -2.002 1.00 0.00 N ATOM 397 CA ALA A 27 5.990 -3.817 -1.242 1.00 0.00 C ATOM 398 C ALA A 27 4.548 -4.008 -1.722 1.00 0.00 C ATOM 399 O ALA A 27 3.686 -4.428 -0.973 1.00 0.00 O ATOM 400 CB ALA A 27 6.472 -2.398 -1.550 1.00 0.00 C ATOM 0 H ALA A 27 7.654 -4.245 -2.517 1.00 0.00 H new ATOM 0 HA ALA A 27 6.001 -4.026 -0.172 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.842 -1.678 -1.027 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.504 -2.285 -1.220 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.413 -2.219 -2.624 1.00 0.00 H new ATOM 406 N GLU A 28 4.284 -3.706 -2.969 1.00 0.00 N ATOM 407 CA GLU A 28 2.898 -3.871 -3.513 1.00 0.00 C ATOM 408 C GLU A 28 2.445 -5.325 -3.370 1.00 0.00 C ATOM 409 O GLU A 28 1.280 -5.598 -3.169 1.00 0.00 O ATOM 410 CB GLU A 28 2.997 -3.483 -4.990 1.00 0.00 C ATOM 411 CG GLU A 28 1.646 -2.952 -5.472 1.00 0.00 C ATOM 412 CD GLU A 28 1.654 -2.844 -6.998 1.00 0.00 C ATOM 413 OE1 GLU A 28 1.566 -3.874 -7.645 1.00 0.00 O ATOM 414 OE2 GLU A 28 1.748 -1.733 -7.493 1.00 0.00 O ATOM 0 H GLU A 28 4.969 -3.351 -3.636 1.00 0.00 H new ATOM 0 HA GLU A 28 2.172 -3.257 -2.981 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.767 -2.724 -5.126 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.293 -4.347 -5.585 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.846 -3.617 -5.148 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.448 -1.976 -5.029 1.00 0.00 H new ATOM 421 N LYS A 29 3.359 -6.259 -3.463 1.00 0.00 N ATOM 422 CA LYS A 29 2.982 -7.705 -3.325 1.00 0.00 C ATOM 423 C LYS A 29 2.279 -7.942 -1.983 1.00 0.00 C ATOM 424 O LYS A 29 1.255 -8.598 -1.916 1.00 0.00 O ATOM 425 CB LYS A 29 4.305 -8.472 -3.378 1.00 0.00 C ATOM 426 CG LYS A 29 4.026 -9.976 -3.408 1.00 0.00 C ATOM 427 CD LYS A 29 5.204 -10.702 -4.062 1.00 0.00 C ATOM 428 CE LYS A 29 4.687 -11.911 -4.848 1.00 0.00 C ATOM 429 NZ LYS A 29 5.697 -12.981 -4.615 1.00 0.00 N ATOM 0 H LYS A 29 4.350 -6.085 -3.628 1.00 0.00 H new ATOM 0 HA LYS A 29 2.295 -8.027 -4.108 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.871 -8.179 -4.262 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.916 -8.223 -2.511 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.873 -10.348 -2.395 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.109 -10.175 -3.963 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.739 -10.024 -4.727 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.913 -11.026 -3.300 1.00 0.00 H new ATOM 0 HE2 LYS A 29 3.701 -12.216 -4.499 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.593 -11.681 -5.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 5.413 -13.843 -5.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.625 -12.665 -4.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.760 -13.183 -3.597 1.00 0.00 H new ATOM 443 N VAL A 30 2.819 -7.402 -0.921 1.00 0.00 N ATOM 444 CA VAL A 30 2.186 -7.579 0.421 1.00 0.00 C ATOM 445 C VAL A 30 1.021 -6.599 0.575 1.00 0.00 C ATOM 446 O VAL A 30 -0.048 -6.960 1.032 1.00 0.00 O ATOM 447 CB VAL A 30 3.297 -7.266 1.430 1.00 0.00 C ATOM 448 CG1 VAL A 30 2.750 -7.368 2.857 1.00 0.00 C ATOM 449 CG2 VAL A 30 4.440 -8.267 1.253 1.00 0.00 C ATOM 0 H VAL A 30 3.673 -6.845 -0.925 1.00 0.00 H new ATOM 0 HA VAL A 30 1.783 -8.581 0.566 1.00 0.00 H new ATOM 0 HB VAL A 30 3.663 -6.254 1.257 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.545 -7.144 3.568 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.936 -6.655 2.986 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.379 -8.378 3.033 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.231 -8.046 1.970 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.068 -9.277 1.423 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.836 -8.192 0.240 1.00 0.00 H new ATOM 459 N PHE A 31 1.223 -5.361 0.197 1.00 0.00 N ATOM 460 CA PHE A 31 0.129 -4.352 0.321 1.00 0.00 C ATOM 461 C PHE A 31 -1.063 -4.763 -0.543 1.00 0.00 C ATOM 462 O PHE A 31 -2.203 -4.527 -0.188 1.00 0.00 O ATOM 463 CB PHE A 31 0.730 -3.030 -0.169 1.00 0.00 C ATOM 464 CG PHE A 31 1.557 -2.402 0.933 1.00 0.00 C ATOM 465 CD1 PHE A 31 1.023 -2.255 2.222 1.00 0.00 C ATOM 466 CD2 PHE A 31 2.859 -1.965 0.665 1.00 0.00 C ATOM 467 CE1 PHE A 31 1.791 -1.672 3.237 1.00 0.00 C ATOM 468 CE2 PHE A 31 3.626 -1.381 1.681 1.00 0.00 C ATOM 469 CZ PHE A 31 3.092 -1.235 2.966 1.00 0.00 C ATOM 0 H PHE A 31 2.097 -5.007 -0.191 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.236 -4.265 1.345 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.351 -3.206 -1.047 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.065 -2.349 -0.472 1.00 0.00 H new ATOM 0 HD1 PHE A 31 0.019 -2.592 2.431 1.00 0.00 H new ATOM 0 HD2 PHE A 31 3.273 -2.078 -0.326 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.379 -1.560 4.229 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.630 -1.043 1.472 1.00 0.00 H new ATOM 0 HZ PHE A 31 3.684 -0.785 3.749 1.00 0.00 H new ATOM 479 N LYS A 32 -0.812 -5.391 -1.668 1.00 0.00 N ATOM 480 CA LYS A 32 -1.941 -5.832 -2.541 1.00 0.00 C ATOM 481 C LYS A 32 -2.764 -6.883 -1.799 1.00 0.00 C ATOM 482 O LYS A 32 -3.978 -6.816 -1.750 1.00 0.00 O ATOM 483 CB LYS A 32 -1.295 -6.441 -3.789 1.00 0.00 C ATOM 484 CG LYS A 32 -0.921 -5.328 -4.771 1.00 0.00 C ATOM 485 CD LYS A 32 -2.032 -5.162 -5.810 1.00 0.00 C ATOM 486 CE LYS A 32 -1.637 -4.072 -6.808 1.00 0.00 C ATOM 487 NZ LYS A 32 -2.188 -4.528 -8.115 1.00 0.00 N ATOM 0 H LYS A 32 0.120 -5.615 -2.016 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.605 -5.010 -2.807 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.406 -7.008 -3.511 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.984 -7.141 -4.262 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.769 -4.392 -4.234 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.020 -5.568 -5.266 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.201 -6.104 -6.332 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -2.968 -4.898 -5.318 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.051 -3.105 -6.521 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.554 -3.954 -6.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.957 -3.831 -8.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.771 -5.447 -8.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.221 -4.625 -8.042 1.00 0.00 H new ATOM 501 N GLN A 33 -2.103 -7.847 -1.203 1.00 0.00 N ATOM 502 CA GLN A 33 -2.836 -8.901 -0.439 1.00 0.00 C ATOM 503 C GLN A 33 -3.567 -8.257 0.736 1.00 0.00 C ATOM 504 O GLN A 33 -4.645 -8.669 1.119 1.00 0.00 O ATOM 505 CB GLN A 33 -1.760 -9.872 0.054 1.00 0.00 C ATOM 506 CG GLN A 33 -2.424 -11.139 0.598 1.00 0.00 C ATOM 507 CD GLN A 33 -2.982 -11.963 -0.564 1.00 0.00 C ATOM 508 OE1 GLN A 33 -2.417 -11.980 -1.639 1.00 0.00 O ATOM 509 NE2 GLN A 33 -4.077 -12.652 -0.392 1.00 0.00 N ATOM 0 H GLN A 33 -1.088 -7.948 -1.214 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.582 -9.416 -1.045 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -1.083 -10.125 -0.762 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -1.159 -9.401 0.832 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.700 -11.728 1.161 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -3.225 -10.875 1.288 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -4.552 -12.638 0.511 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -4.458 -13.204 -1.160 1.00 0.00 H new ATOM 518 N TYR A 34 -2.984 -7.233 1.288 1.00 0.00 N ATOM 519 CA TYR A 34 -3.624 -6.513 2.430 1.00 0.00 C ATOM 520 C TYR A 34 -4.919 -5.854 1.932 1.00 0.00 C ATOM 521 O TYR A 34 -5.958 -5.955 2.556 1.00 0.00 O ATOM 522 CB TYR A 34 -2.572 -5.472 2.872 1.00 0.00 C ATOM 523 CG TYR A 34 -3.201 -4.369 3.699 1.00 0.00 C ATOM 524 CD1 TYR A 34 -3.365 -4.532 5.077 1.00 0.00 C ATOM 525 CD2 TYR A 34 -3.616 -3.186 3.078 1.00 0.00 C ATOM 526 CE1 TYR A 34 -3.946 -3.509 5.838 1.00 0.00 C ATOM 527 CE2 TYR A 34 -4.195 -2.163 3.835 1.00 0.00 C ATOM 528 CZ TYR A 34 -4.361 -2.324 5.216 1.00 0.00 C ATOM 529 OH TYR A 34 -4.932 -1.315 5.964 1.00 0.00 O ATOM 0 H TYR A 34 -2.082 -6.857 0.996 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.901 -7.158 3.264 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.792 -5.964 3.452 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -2.092 -5.042 1.993 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -3.044 -5.446 5.555 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -3.489 -3.063 2.013 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -4.074 -3.634 6.903 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -4.514 -1.250 3.355 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.760 -1.476 6.915 1.00 0.00 H new ATOM 539 N ALA A 35 -4.854 -5.189 0.808 1.00 0.00 N ATOM 540 CA ALA A 35 -6.071 -4.527 0.254 1.00 0.00 C ATOM 541 C ALA A 35 -7.023 -5.586 -0.306 1.00 0.00 C ATOM 542 O ALA A 35 -8.227 -5.480 -0.177 1.00 0.00 O ATOM 543 CB ALA A 35 -5.562 -3.615 -0.863 1.00 0.00 C ATOM 0 H ALA A 35 -4.008 -5.076 0.249 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.620 -3.965 1.010 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.404 -3.093 -1.319 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -4.865 -2.887 -0.449 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -5.054 -4.214 -1.619 1.00 0.00 H new ATOM 549 N ASN A 36 -6.488 -6.607 -0.927 1.00 0.00 N ATOM 550 CA ASN A 36 -7.351 -7.682 -1.498 1.00 0.00 C ATOM 551 C ASN A 36 -8.176 -8.346 -0.391 1.00 0.00 C ATOM 552 O ASN A 36 -9.362 -8.572 -0.540 1.00 0.00 O ATOM 553 CB ASN A 36 -6.383 -8.692 -2.122 1.00 0.00 C ATOM 554 CG ASN A 36 -7.178 -9.788 -2.835 1.00 0.00 C ATOM 555 OD1 ASN A 36 -7.757 -10.646 -2.199 1.00 0.00 O ATOM 556 ND2 ASN A 36 -7.229 -9.795 -4.138 1.00 0.00 N ATOM 0 H ASN A 36 -5.486 -6.741 -1.063 1.00 0.00 H new ATOM 0 HA ASN A 36 -8.057 -7.291 -2.231 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.722 -8.190 -2.828 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -5.751 -9.130 -1.350 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -7.755 -10.521 -4.624 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -6.743 -9.074 -4.671 1.00 0.00 H new ATOM 563 N ASP A 37 -7.552 -8.659 0.717 1.00 0.00 N ATOM 564 CA ASP A 37 -8.290 -9.312 1.844 1.00 0.00 C ATOM 565 C ASP A 37 -9.425 -8.408 2.332 1.00 0.00 C ATOM 566 O ASP A 37 -10.567 -8.820 2.410 1.00 0.00 O ATOM 567 CB ASP A 37 -7.251 -9.507 2.950 1.00 0.00 C ATOM 568 CG ASP A 37 -6.288 -10.627 2.556 1.00 0.00 C ATOM 569 OD1 ASP A 37 -6.755 -11.628 2.039 1.00 0.00 O ATOM 570 OD2 ASP A 37 -5.099 -10.466 2.779 1.00 0.00 O ATOM 0 H ASP A 37 -6.561 -8.490 0.891 1.00 0.00 H new ATOM 0 HA ASP A 37 -8.742 -10.256 1.541 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -6.700 -8.581 3.113 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -7.746 -9.753 3.889 1.00 0.00 H new ATOM 575 N ASN A 38 -9.117 -7.179 2.660 1.00 0.00 N ATOM 576 CA ASN A 38 -10.176 -6.241 3.145 1.00 0.00 C ATOM 577 C ASN A 38 -11.127 -5.886 1.999 1.00 0.00 C ATOM 578 O ASN A 38 -12.334 -5.944 2.141 1.00 0.00 O ATOM 579 CB ASN A 38 -9.427 -4.996 3.624 1.00 0.00 C ATOM 580 CG ASN A 38 -9.095 -5.140 5.111 1.00 0.00 C ATOM 581 OD1 ASN A 38 -9.934 -4.907 5.958 1.00 0.00 O ATOM 582 ND2 ASN A 38 -7.898 -5.519 5.466 1.00 0.00 N ATOM 0 H ASN A 38 -8.178 -6.784 2.613 1.00 0.00 H new ATOM 0 HA ASN A 38 -10.779 -6.679 3.940 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -8.511 -4.865 3.047 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -10.036 -4.107 3.461 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -7.667 -5.620 6.454 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -7.193 -5.715 4.755 1.00 0.00 H new ATOM 589 N GLY A 39 -10.587 -5.523 0.863 1.00 0.00 N ATOM 590 CA GLY A 39 -11.447 -5.165 -0.302 1.00 0.00 C ATOM 591 C GLY A 39 -11.123 -3.742 -0.761 1.00 0.00 C ATOM 592 O GLY A 39 -12.011 -2.945 -1.003 1.00 0.00 O ATOM 0 H GLY A 39 -9.583 -5.459 0.693 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.282 -5.868 -1.119 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.499 -5.238 -0.026 1.00 0.00 H new ATOM 596 N ILE A 40 -9.859 -3.417 -0.883 1.00 0.00 N ATOM 597 CA ILE A 40 -9.477 -2.043 -1.329 1.00 0.00 C ATOM 598 C ILE A 40 -8.912 -2.080 -2.751 1.00 0.00 C ATOM 599 O ILE A 40 -7.718 -1.976 -2.958 1.00 0.00 O ATOM 600 CB ILE A 40 -8.416 -1.570 -0.327 1.00 0.00 C ATOM 601 CG1 ILE A 40 -9.054 -1.502 1.067 1.00 0.00 C ATOM 602 CG2 ILE A 40 -7.903 -0.176 -0.728 1.00 0.00 C ATOM 603 CD1 ILE A 40 -8.005 -1.104 2.110 1.00 0.00 C ATOM 0 H ILE A 40 -9.077 -4.044 -0.693 1.00 0.00 H new ATOM 0 HA ILE A 40 -10.332 -1.368 -1.353 1.00 0.00 H new ATOM 0 HB ILE A 40 -7.577 -2.266 -0.321 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -9.870 -0.779 1.067 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -9.485 -2.469 1.325 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -7.150 0.154 -0.013 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -7.462 -0.223 -1.724 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -8.733 0.530 -0.732 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -8.470 -1.059 3.095 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -7.204 -1.843 2.120 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -7.594 -0.126 1.858 1.00 0.00 H new ATOM 615 N ASP A 41 -9.771 -2.199 -3.730 1.00 0.00 N ATOM 616 CA ASP A 41 -9.306 -2.212 -5.147 1.00 0.00 C ATOM 617 C ASP A 41 -9.500 -0.814 -5.740 1.00 0.00 C ATOM 618 O ASP A 41 -9.899 -0.655 -6.878 1.00 0.00 O ATOM 619 CB ASP A 41 -10.201 -3.233 -5.852 1.00 0.00 C ATOM 620 CG ASP A 41 -9.598 -3.590 -7.211 1.00 0.00 C ATOM 621 OD1 ASP A 41 -8.384 -3.667 -7.298 1.00 0.00 O ATOM 622 OD2 ASP A 41 -10.362 -3.783 -8.143 1.00 0.00 O ATOM 0 H ASP A 41 -10.780 -2.288 -3.607 1.00 0.00 H new ATOM 0 HA ASP A 41 -8.253 -2.474 -5.252 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -10.300 -4.129 -5.240 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -11.203 -2.824 -5.983 1.00 0.00 H new ATOM 627 N GLY A 42 -9.230 0.197 -4.955 1.00 0.00 N ATOM 628 CA GLY A 42 -9.401 1.599 -5.424 1.00 0.00 C ATOM 629 C GLY A 42 -8.430 1.898 -6.561 1.00 0.00 C ATOM 630 O GLY A 42 -8.213 1.086 -7.440 1.00 0.00 O ATOM 0 H GLY A 42 -8.894 0.106 -3.996 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.426 1.755 -5.761 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.229 2.290 -4.598 1.00 0.00 H new ATOM 634 N GLU A 43 -7.838 3.063 -6.537 1.00 0.00 N ATOM 635 CA GLU A 43 -6.870 3.441 -7.592 1.00 0.00 C ATOM 636 C GLU A 43 -5.480 3.536 -6.977 1.00 0.00 C ATOM 637 O GLU A 43 -5.208 4.400 -6.165 1.00 0.00 O ATOM 638 CB GLU A 43 -7.335 4.802 -8.109 1.00 0.00 C ATOM 639 CG GLU A 43 -8.601 4.624 -8.949 1.00 0.00 C ATOM 640 CD GLU A 43 -8.631 5.678 -10.057 1.00 0.00 C ATOM 641 OE1 GLU A 43 -7.582 5.951 -10.617 1.00 0.00 O ATOM 642 OE2 GLU A 43 -9.703 6.195 -10.326 1.00 0.00 O ATOM 0 H GLU A 43 -7.990 3.773 -5.820 1.00 0.00 H new ATOM 0 HA GLU A 43 -6.823 2.714 -8.403 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.532 5.472 -7.273 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -6.550 5.263 -8.709 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.625 3.624 -9.383 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -9.485 4.719 -8.318 1.00 0.00 H new ATOM 649 N TRP A 44 -4.615 2.629 -7.331 1.00 0.00 N ATOM 650 CA TRP A 44 -3.255 2.627 -6.743 1.00 0.00 C ATOM 651 C TRP A 44 -2.332 3.640 -7.407 1.00 0.00 C ATOM 652 O TRP A 44 -2.365 3.860 -8.602 1.00 0.00 O ATOM 653 CB TRP A 44 -2.736 1.210 -6.942 1.00 0.00 C ATOM 654 CG TRP A 44 -3.354 0.343 -5.904 1.00 0.00 C ATOM 655 CD1 TRP A 44 -4.654 -0.029 -5.881 1.00 0.00 C ATOM 656 CD2 TRP A 44 -2.735 -0.242 -4.726 1.00 0.00 C ATOM 657 NE1 TRP A 44 -4.870 -0.814 -4.763 1.00 0.00 N ATOM 658 CE2 TRP A 44 -3.717 -0.972 -4.019 1.00 0.00 C ATOM 659 CE3 TRP A 44 -1.427 -0.213 -4.210 1.00 0.00 C ATOM 660 CZ2 TRP A 44 -3.414 -1.645 -2.839 1.00 0.00 C ATOM 661 CZ3 TRP A 44 -1.118 -0.893 -3.021 1.00 0.00 C ATOM 662 CH2 TRP A 44 -2.111 -1.607 -2.336 1.00 0.00 C ATOM 0 H TRP A 44 -4.796 1.886 -8.006 1.00 0.00 H new ATOM 0 HA TRP A 44 -3.287 2.915 -5.692 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -2.988 0.849 -7.939 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.649 1.187 -6.860 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -5.400 0.242 -6.614 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.770 -1.226 -4.518 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.656 0.335 -4.731 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.182 -2.194 -2.315 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.111 -0.866 -2.632 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -1.869 -2.127 -1.421 1.00 0.00 H new ATOM 673 N THR A 45 -1.491 4.234 -6.614 1.00 0.00 N ATOM 674 CA THR A 45 -0.511 5.226 -7.126 1.00 0.00 C ATOM 675 C THR A 45 0.696 5.221 -6.194 1.00 0.00 C ATOM 676 O THR A 45 0.555 5.247 -4.985 1.00 0.00 O ATOM 677 CB THR A 45 -1.219 6.580 -7.091 1.00 0.00 C ATOM 678 OG1 THR A 45 -2.050 6.657 -5.941 1.00 0.00 O ATOM 679 CG2 THR A 45 -2.070 6.747 -8.350 1.00 0.00 C ATOM 0 H THR A 45 -1.441 4.070 -5.609 1.00 0.00 H new ATOM 0 HA THR A 45 -0.169 5.004 -8.137 1.00 0.00 H new ATOM 0 HB THR A 45 -0.474 7.374 -7.050 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.501 7.527 -5.921 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.574 7.713 -8.323 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.430 6.696 -9.231 1.00 0.00 H new ATOM 0 HG23 THR A 45 -2.813 5.951 -8.395 1.00 0.00 H new ATOM 687 N TYR A 46 1.873 5.158 -6.743 1.00 0.00 N ATOM 688 CA TYR A 46 3.096 5.117 -5.892 1.00 0.00 C ATOM 689 C TYR A 46 3.803 6.481 -5.917 1.00 0.00 C ATOM 690 O TYR A 46 4.199 6.967 -6.959 1.00 0.00 O ATOM 691 CB TYR A 46 3.944 4.000 -6.534 1.00 0.00 C ATOM 692 CG TYR A 46 5.391 4.054 -6.085 1.00 0.00 C ATOM 693 CD1 TYR A 46 6.307 4.846 -6.788 1.00 0.00 C ATOM 694 CD2 TYR A 46 5.819 3.299 -4.987 1.00 0.00 C ATOM 695 CE1 TYR A 46 7.648 4.885 -6.392 1.00 0.00 C ATOM 696 CE2 TYR A 46 7.159 3.334 -4.593 1.00 0.00 C ATOM 697 CZ TYR A 46 8.075 4.129 -5.295 1.00 0.00 C ATOM 698 OH TYR A 46 9.400 4.162 -4.912 1.00 0.00 O ATOM 0 H TYR A 46 2.044 5.133 -7.748 1.00 0.00 H new ATOM 0 HA TYR A 46 2.897 4.917 -4.839 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.520 3.030 -6.275 1.00 0.00 H new ATOM 0 HB3 TYR A 46 3.898 4.089 -7.619 1.00 0.00 H new ATOM 0 HD1 TYR A 46 5.978 5.427 -7.637 1.00 0.00 H new ATOM 0 HD2 TYR A 46 5.113 2.689 -4.444 1.00 0.00 H new ATOM 0 HE1 TYR A 46 8.353 5.498 -6.933 1.00 0.00 H new ATOM 0 HE2 TYR A 46 7.489 2.748 -3.748 1.00 0.00 H new ATOM 0 HH TYR A 46 9.899 4.757 -5.510 1.00 0.00 H new ATOM 708 N ASP A 47 3.960 7.093 -4.770 1.00 0.00 N ATOM 709 CA ASP A 47 4.639 8.421 -4.707 1.00 0.00 C ATOM 710 C ASP A 47 6.142 8.233 -4.489 1.00 0.00 C ATOM 711 O ASP A 47 6.576 7.803 -3.436 1.00 0.00 O ATOM 712 CB ASP A 47 4.007 9.133 -3.511 1.00 0.00 C ATOM 713 CG ASP A 47 2.522 9.375 -3.787 1.00 0.00 C ATOM 714 OD1 ASP A 47 2.207 9.809 -4.883 1.00 0.00 O ATOM 715 OD2 ASP A 47 1.725 9.123 -2.898 1.00 0.00 O ATOM 0 H ASP A 47 3.645 6.727 -3.871 1.00 0.00 H new ATOM 0 HA ASP A 47 4.520 8.992 -5.628 1.00 0.00 H new ATOM 0 HB2 ASP A 47 4.127 8.530 -2.611 1.00 0.00 H new ATOM 0 HB3 ASP A 47 4.513 10.081 -3.330 1.00 0.00 H new ATOM 720 N ASP A 48 6.936 8.553 -5.478 1.00 0.00 N ATOM 721 CA ASP A 48 8.417 8.396 -5.339 1.00 0.00 C ATOM 722 C ASP A 48 8.974 9.372 -4.294 1.00 0.00 C ATOM 723 O ASP A 48 10.089 9.220 -3.831 1.00 0.00 O ATOM 724 CB ASP A 48 8.986 8.715 -6.724 1.00 0.00 C ATOM 725 CG ASP A 48 10.442 8.251 -6.799 1.00 0.00 C ATOM 726 OD1 ASP A 48 11.294 8.955 -6.282 1.00 0.00 O ATOM 727 OD2 ASP A 48 10.680 7.201 -7.373 1.00 0.00 O ATOM 0 H ASP A 48 6.623 8.917 -6.378 1.00 0.00 H new ATOM 0 HA ASP A 48 8.687 7.394 -5.005 1.00 0.00 H new ATOM 0 HB2 ASP A 48 8.395 8.219 -7.494 1.00 0.00 H new ATOM 0 HB3 ASP A 48 8.925 9.786 -6.916 1.00 0.00 H new ATOM 732 N ALA A 49 8.213 10.377 -3.920 1.00 0.00 N ATOM 733 CA ALA A 49 8.703 11.365 -2.909 1.00 0.00 C ATOM 734 C ALA A 49 9.142 10.656 -1.623 1.00 0.00 C ATOM 735 O ALA A 49 10.162 10.981 -1.044 1.00 0.00 O ATOM 736 CB ALA A 49 7.509 12.283 -2.632 1.00 0.00 C ATOM 0 H ALA A 49 7.273 10.553 -4.274 1.00 0.00 H new ATOM 0 HA ALA A 49 9.569 11.918 -3.272 1.00 0.00 H new ATOM 0 HB1 ALA A 49 7.792 13.037 -1.897 1.00 0.00 H new ATOM 0 HB2 ALA A 49 7.205 12.774 -3.557 1.00 0.00 H new ATOM 0 HB3 ALA A 49 6.678 11.693 -2.245 1.00 0.00 H new ATOM 742 N THR A 50 8.378 9.692 -1.175 1.00 0.00 N ATOM 743 CA THR A 50 8.745 8.959 0.075 1.00 0.00 C ATOM 744 C THR A 50 8.295 7.496 -0.008 1.00 0.00 C ATOM 745 O THR A 50 8.092 6.845 0.998 1.00 0.00 O ATOM 746 CB THR A 50 7.995 9.683 1.196 1.00 0.00 C ATOM 747 OG1 THR A 50 6.597 9.615 0.948 1.00 0.00 O ATOM 748 CG2 THR A 50 8.434 11.148 1.252 1.00 0.00 C ATOM 0 H THR A 50 7.515 9.381 -1.621 1.00 0.00 H new ATOM 0 HA THR A 50 9.822 8.950 0.240 1.00 0.00 H new ATOM 0 HB THR A 50 8.221 9.205 2.149 1.00 0.00 H new ATOM 0 HG1 THR A 50 6.115 10.076 1.665 1.00 0.00 H new ATOM 0 HG21 THR A 50 7.897 11.658 2.052 1.00 0.00 H new ATOM 0 HG22 THR A 50 9.506 11.200 1.444 1.00 0.00 H new ATOM 0 HG23 THR A 50 8.212 11.631 0.300 1.00 0.00 H new ATOM 756 N LYS A 51 8.139 6.971 -1.203 1.00 0.00 N ATOM 757 CA LYS A 51 7.701 5.544 -1.364 1.00 0.00 C ATOM 758 C LYS A 51 6.433 5.268 -0.545 1.00 0.00 C ATOM 759 O LYS A 51 6.503 4.838 0.592 1.00 0.00 O ATOM 760 CB LYS A 51 8.873 4.700 -0.842 1.00 0.00 C ATOM 761 CG LYS A 51 9.571 4.008 -2.014 1.00 0.00 C ATOM 762 CD LYS A 51 10.670 4.920 -2.565 1.00 0.00 C ATOM 763 CE LYS A 51 11.830 4.068 -3.087 1.00 0.00 C ATOM 764 NZ LYS A 51 12.835 5.048 -3.590 1.00 0.00 N ATOM 0 H LYS A 51 8.297 7.472 -2.077 1.00 0.00 H new ATOM 0 HA LYS A 51 7.459 5.310 -2.401 1.00 0.00 H new ATOM 0 HB2 LYS A 51 9.581 5.334 -0.307 1.00 0.00 H new ATOM 0 HB3 LYS A 51 8.511 3.957 -0.132 1.00 0.00 H new ATOM 0 HG2 LYS A 51 10.000 3.061 -1.688 1.00 0.00 H new ATOM 0 HG3 LYS A 51 8.848 3.778 -2.797 1.00 0.00 H new ATOM 0 HD2 LYS A 51 10.272 5.542 -3.367 1.00 0.00 H new ATOM 0 HD3 LYS A 51 11.023 5.594 -1.784 1.00 0.00 H new ATOM 0 HE2 LYS A 51 12.248 3.445 -2.297 1.00 0.00 H new ATOM 0 HE3 LYS A 51 11.501 3.398 -3.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 13.660 4.538 -3.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 12.411 5.623 -4.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 13.135 5.668 -2.811 1.00 0.00 H new ATOM 778 N THR A 52 5.280 5.513 -1.114 1.00 0.00 N ATOM 779 CA THR A 52 4.011 5.267 -0.367 1.00 0.00 C ATOM 780 C THR A 52 2.874 4.915 -1.331 1.00 0.00 C ATOM 781 O THR A 52 2.314 5.777 -1.982 1.00 0.00 O ATOM 782 CB THR A 52 3.713 6.585 0.349 1.00 0.00 C ATOM 783 OG1 THR A 52 4.827 6.949 1.152 1.00 0.00 O ATOM 784 CG2 THR A 52 2.475 6.422 1.234 1.00 0.00 C ATOM 0 H THR A 52 5.163 5.872 -2.062 1.00 0.00 H new ATOM 0 HA THR A 52 4.102 4.431 0.327 1.00 0.00 H new ATOM 0 HB THR A 52 3.527 7.364 -0.390 1.00 0.00 H new ATOM 0 HG1 THR A 52 5.170 7.819 0.860 1.00 0.00 H new ATOM 0 HG21 THR A 52 2.265 7.363 1.743 1.00 0.00 H new ATOM 0 HG22 THR A 52 1.620 6.145 0.617 1.00 0.00 H new ATOM 0 HG23 THR A 52 2.657 5.642 1.974 1.00 0.00 H new ATOM 792 N PHE A 53 2.517 3.656 -1.411 1.00 0.00 N ATOM 793 CA PHE A 53 1.399 3.246 -2.318 1.00 0.00 C ATOM 794 C PHE A 53 0.105 3.922 -1.856 1.00 0.00 C ATOM 795 O PHE A 53 -0.179 3.973 -0.674 1.00 0.00 O ATOM 796 CB PHE A 53 1.296 1.725 -2.174 1.00 0.00 C ATOM 797 CG PHE A 53 2.528 1.075 -2.759 1.00 0.00 C ATOM 798 CD1 PHE A 53 2.550 0.710 -4.110 1.00 0.00 C ATOM 799 CD2 PHE A 53 3.646 0.833 -1.950 1.00 0.00 C ATOM 800 CE1 PHE A 53 3.689 0.103 -4.653 1.00 0.00 C ATOM 801 CE2 PHE A 53 4.785 0.227 -2.493 1.00 0.00 C ATOM 802 CZ PHE A 53 4.806 -0.139 -3.845 1.00 0.00 C ATOM 0 H PHE A 53 2.951 2.895 -0.888 1.00 0.00 H new ATOM 0 HA PHE A 53 1.570 3.534 -3.355 1.00 0.00 H new ATOM 0 HB2 PHE A 53 1.195 1.455 -1.123 1.00 0.00 H new ATOM 0 HB3 PHE A 53 0.404 1.361 -2.684 1.00 0.00 H new ATOM 0 HD1 PHE A 53 1.688 0.897 -4.734 1.00 0.00 H new ATOM 0 HD2 PHE A 53 3.629 1.114 -0.907 1.00 0.00 H new ATOM 0 HE1 PHE A 53 3.706 -0.179 -5.696 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.647 0.042 -1.870 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.684 -0.608 -4.264 1.00 0.00 H new ATOM 812 N THR A 54 -0.662 4.473 -2.763 1.00 0.00 N ATOM 813 CA THR A 54 -1.917 5.178 -2.336 1.00 0.00 C ATOM 814 C THR A 54 -3.170 4.652 -3.060 1.00 0.00 C ATOM 815 O THR A 54 -3.423 4.997 -4.199 1.00 0.00 O ATOM 816 CB THR A 54 -1.665 6.645 -2.704 1.00 0.00 C ATOM 817 OG1 THR A 54 -0.481 7.093 -2.059 1.00 0.00 O ATOM 818 CG2 THR A 54 -2.846 7.513 -2.260 1.00 0.00 C ATOM 0 H THR A 54 -0.481 4.468 -3.767 1.00 0.00 H new ATOM 0 HA THR A 54 -2.116 5.023 -1.276 1.00 0.00 H new ATOM 0 HB THR A 54 -1.553 6.727 -3.785 1.00 0.00 H new ATOM 0 HG1 THR A 54 -0.024 7.744 -2.631 1.00 0.00 H new ATOM 0 HG21 THR A 54 -2.654 8.552 -2.527 1.00 0.00 H new ATOM 0 HG22 THR A 54 -3.755 7.172 -2.756 1.00 0.00 H new ATOM 0 HG23 THR A 54 -2.971 7.433 -1.180 1.00 0.00 H new ATOM 826 N VAL A 55 -3.983 3.860 -2.387 1.00 0.00 N ATOM 827 CA VAL A 55 -5.241 3.368 -3.016 1.00 0.00 C ATOM 828 C VAL A 55 -6.435 4.136 -2.430 1.00 0.00 C ATOM 829 O VAL A 55 -6.314 4.827 -1.434 1.00 0.00 O ATOM 830 CB VAL A 55 -5.354 1.859 -2.711 1.00 0.00 C ATOM 831 CG1 VAL A 55 -5.570 1.617 -1.220 1.00 0.00 C ATOM 832 CG2 VAL A 55 -6.544 1.278 -3.476 1.00 0.00 C ATOM 0 H VAL A 55 -3.822 3.539 -1.432 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.234 3.527 -4.094 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.425 1.377 -3.017 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -5.646 0.546 -1.033 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -4.729 2.024 -0.660 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -6.490 2.107 -0.901 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.628 0.212 -3.264 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -7.458 1.783 -3.165 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.395 1.424 -4.546 1.00 0.00 H new ATOM 842 N THR A 56 -7.578 4.017 -3.043 1.00 0.00 N ATOM 843 CA THR A 56 -8.785 4.733 -2.546 1.00 0.00 C ATOM 844 C THR A 56 -10.049 4.062 -3.094 1.00 0.00 C ATOM 845 O THR A 56 -10.340 4.141 -4.274 1.00 0.00 O ATOM 846 CB THR A 56 -8.634 6.148 -3.105 1.00 0.00 C ATOM 847 OG1 THR A 56 -7.453 6.737 -2.577 1.00 0.00 O ATOM 848 CG2 THR A 56 -9.846 7.004 -2.721 1.00 0.00 C ATOM 0 H THR A 56 -7.729 3.448 -3.876 1.00 0.00 H new ATOM 0 HA THR A 56 -8.872 4.726 -1.459 1.00 0.00 H new ATOM 0 HB THR A 56 -8.569 6.096 -4.192 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.092 6.166 -1.867 1.00 0.00 H new ATOM 0 HG21 THR A 56 -9.725 8.009 -3.126 1.00 0.00 H new ATOM 0 HG22 THR A 56 -10.752 6.556 -3.129 1.00 0.00 H new ATOM 0 HG23 THR A 56 -9.924 7.057 -1.635 1.00 0.00 H new ATOM 856 N GLU A 57 -10.794 3.402 -2.245 1.00 0.00 N ATOM 857 CA GLU A 57 -12.040 2.719 -2.704 1.00 0.00 C ATOM 858 C GLU A 57 -13.251 3.630 -2.484 1.00 0.00 C ATOM 859 O GLU A 57 -13.080 4.675 -1.878 1.00 0.00 O ATOM 860 CB GLU A 57 -12.144 1.459 -1.835 1.00 0.00 C ATOM 861 CG GLU A 57 -12.451 0.246 -2.717 1.00 0.00 C ATOM 862 CD GLU A 57 -13.965 0.039 -2.792 1.00 0.00 C ATOM 863 OE1 GLU A 57 -14.575 -0.113 -1.747 1.00 0.00 O ATOM 864 OE2 GLU A 57 -14.488 0.035 -3.894 1.00 0.00 O ATOM 865 OXT GLU A 57 -14.329 3.266 -2.925 1.00 0.00 O ATOM 0 H GLU A 57 -10.592 3.307 -1.250 1.00 0.00 H new ATOM 0 HA GLU A 57 -12.015 2.478 -3.767 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -11.211 1.301 -1.295 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -12.928 1.585 -1.088 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -12.044 0.398 -3.717 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -11.971 -0.644 -2.309 1.00 0.00 H new TER 872 GLU A 57