USER MOD reduce.3.24.130724 H: found=0, std=0, add=428, rem=0, adj=18 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= 0.0062 USER MOD Set 1.2: A 52 THR OG1 : rot 121:sc= -0.484 USER MOD Set 2.1: A 17 THR OG1 : rot 180:sc= -0.619 USER MOD Set 2.2: A 34 TYR OH : rot 30:sc= 0 USER MOD Single : A 1 MET CE :methyl -125:sc= -0.061 (180deg=-0.479) USER MOD Single : A 1 MET N :NH3+ -119:sc= 0.0826 (180deg=-0.0578) USER MOD Single : A 2 THR OG1 : rot -176:sc= 1.15 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 176:sc= 0.0436 (180deg=0.0411) USER MOD Single : A 9 ASN : amide:sc= -0.268 K(o=-0.27,f=-1.6!) 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 180:sc=-0.00924 USER MOD Single : A 26 THR OG1 : rot -150:sc= -0.024 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -125:sc= 0 (180deg=-0.0645) USER MOD Single : A 33 GLN : amide:sc= 0.786 K(o=0.79,f=-0.034) USER MOD Single : A 36 ASN : amide:sc=-0.00269 X(o=-0.0027,f=0) USER MOD Single : A 38 ASN : amide:sc= 0.378 K(o=0.38,f=-0.91) USER MOD Single : A 45 THR OG1 : rot 180:sc= -1.05 USER MOD Single : A 46 TYR OH : rot 30:sc= -2.74 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 -11:sc= -0.58! USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 16.893 -1.727 4.307 1.00 0.00 N ATOM 2 CA MET A 1 15.872 -2.337 3.406 1.00 0.00 C ATOM 3 C MET A 1 14.875 -1.273 2.940 1.00 0.00 C ATOM 4 O MET A 1 14.759 -0.217 3.533 1.00 0.00 O ATOM 5 CB MET A 1 15.168 -3.391 4.262 1.00 0.00 C ATOM 6 CG MET A 1 16.094 -4.593 4.459 1.00 0.00 C ATOM 7 SD MET A 1 15.113 -6.038 4.934 1.00 0.00 S ATOM 8 CE MET A 1 14.481 -6.432 3.285 1.00 0.00 C ATOM 0 H1 MET A 1 17.838 -1.840 3.887 1.00 0.00 H new ATOM 0 H2 MET A 1 16.687 -0.715 4.430 1.00 0.00 H new ATOM 0 H3 MET A 1 16.867 -2.201 5.232 1.00 0.00 H new ATOM 0 HA MET A 1 16.318 -2.769 2.510 1.00 0.00 H new ATOM 0 HB2 MET A 1 14.895 -2.967 5.228 1.00 0.00 H new ATOM 0 HB3 MET A 1 14.243 -3.707 3.780 1.00 0.00 H new ATOM 0 HG2 MET A 1 16.642 -4.798 3.539 1.00 0.00 H new ATOM 0 HG3 MET A 1 16.834 -4.373 5.229 1.00 0.00 H new ATOM 0 HE1 MET A 1 13.392 -6.473 3.313 1.00 0.00 H new ATOM 0 HE2 MET A 1 14.798 -5.663 2.581 1.00 0.00 H new ATOM 0 HE3 MET A 1 14.872 -7.398 2.967 1.00 0.00 H new ATOM 20 N THR A 2 14.155 -1.548 1.883 1.00 0.00 N ATOM 21 CA THR A 2 13.159 -0.560 1.370 1.00 0.00 C ATOM 22 C THR A 2 11.845 -0.689 2.145 1.00 0.00 C ATOM 23 O THR A 2 11.251 -1.749 2.201 1.00 0.00 O ATOM 24 CB THR A 2 12.953 -0.931 -0.099 1.00 0.00 C ATOM 25 OG1 THR A 2 14.206 -0.922 -0.768 1.00 0.00 O ATOM 26 CG2 THR A 2 12.013 0.080 -0.755 1.00 0.00 C ATOM 0 H THR A 2 14.214 -2.417 1.352 1.00 0.00 H new ATOM 0 HA THR A 2 13.499 0.469 1.486 1.00 0.00 H new ATOM 0 HB THR A 2 12.514 -1.926 -0.165 1.00 0.00 H new ATOM 0 HG1 THR A 2 14.069 -1.104 -1.721 1.00 0.00 H new ATOM 0 HG21 THR A 2 11.867 -0.185 -1.802 1.00 0.00 H new ATOM 0 HG22 THR A 2 11.052 0.070 -0.241 1.00 0.00 H new ATOM 0 HG23 THR A 2 12.449 1.077 -0.691 1.00 0.00 H new ATOM 34 N THR A 3 11.394 0.382 2.748 1.00 0.00 N ATOM 35 CA THR A 3 10.130 0.333 3.524 1.00 0.00 C ATOM 36 C THR A 3 9.062 1.221 2.879 1.00 0.00 C ATOM 37 O THR A 3 9.078 2.429 3.025 1.00 0.00 O ATOM 38 CB THR A 3 10.498 0.855 4.913 1.00 0.00 C ATOM 39 OG1 THR A 3 11.679 0.206 5.363 1.00 0.00 O ATOM 40 CG2 THR A 3 9.354 0.569 5.888 1.00 0.00 C ATOM 0 H THR A 3 11.855 1.292 2.732 1.00 0.00 H new ATOM 0 HA THR A 3 9.713 -0.674 3.561 1.00 0.00 H new ATOM 0 HB THR A 3 10.669 1.930 4.863 1.00 0.00 H new ATOM 0 HG1 THR A 3 11.917 0.541 6.253 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.618 0.942 6.878 1.00 0.00 H new ATOM 0 HG22 THR A 3 8.448 1.067 5.542 1.00 0.00 H new ATOM 0 HG23 THR A 3 9.180 -0.506 5.940 1.00 0.00 H new ATOM 48 N PHE A 4 8.132 0.628 2.175 1.00 0.00 N ATOM 49 CA PHE A 4 7.050 1.428 1.525 1.00 0.00 C ATOM 50 C PHE A 4 5.943 1.724 2.542 1.00 0.00 C ATOM 51 O PHE A 4 6.046 1.365 3.701 1.00 0.00 O ATOM 52 CB PHE A 4 6.516 0.538 0.402 1.00 0.00 C ATOM 53 CG PHE A 4 7.560 0.372 -0.672 1.00 0.00 C ATOM 54 CD1 PHE A 4 7.677 1.322 -1.692 1.00 0.00 C ATOM 55 CD2 PHE A 4 8.401 -0.745 -0.653 1.00 0.00 C ATOM 56 CE1 PHE A 4 8.638 1.154 -2.695 1.00 0.00 C ATOM 57 CE2 PHE A 4 9.361 -0.913 -1.654 1.00 0.00 C ATOM 58 CZ PHE A 4 9.480 0.037 -2.676 1.00 0.00 C ATOM 0 H PHE A 4 8.075 -0.379 2.022 1.00 0.00 H new ATOM 0 HA PHE A 4 7.410 2.385 1.148 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.237 -0.437 0.802 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.614 0.978 -0.023 1.00 0.00 H new ATOM 0 HD1 PHE A 4 7.026 2.184 -1.705 1.00 0.00 H new ATOM 0 HD2 PHE A 4 8.308 -1.478 0.135 1.00 0.00 H new ATOM 0 HE1 PHE A 4 8.730 1.886 -3.483 1.00 0.00 H new ATOM 0 HE2 PHE A 4 10.011 -1.775 -1.640 1.00 0.00 H new ATOM 0 HZ PHE A 4 10.222 -0.093 -3.450 1.00 0.00 H new ATOM 68 N LYS A 5 4.886 2.373 2.119 1.00 0.00 N ATOM 69 CA LYS A 5 3.769 2.692 3.063 1.00 0.00 C ATOM 70 C LYS A 5 2.441 2.795 2.304 1.00 0.00 C ATOM 71 O LYS A 5 2.253 3.673 1.486 1.00 0.00 O ATOM 72 CB LYS A 5 4.148 4.043 3.673 1.00 0.00 C ATOM 73 CG LYS A 5 3.201 4.370 4.829 1.00 0.00 C ATOM 74 CD LYS A 5 3.504 5.775 5.355 1.00 0.00 C ATOM 75 CE LYS A 5 2.559 6.105 6.513 1.00 0.00 C ATOM 76 NZ LYS A 5 2.950 7.475 6.950 1.00 0.00 N ATOM 0 H LYS A 5 4.748 2.696 1.161 1.00 0.00 H new ATOM 0 HA LYS A 5 3.636 1.922 3.823 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.178 4.016 4.030 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.094 4.824 2.914 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.166 4.311 4.493 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.319 3.638 5.628 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.540 5.833 5.690 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.386 6.507 4.556 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.517 6.075 6.193 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.664 5.386 7.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.303 7.799 7.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.923 7.458 7.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.898 8.126 6.140 1.00 0.00 H new ATOM 90 N LEU A 6 1.516 1.905 2.572 1.00 0.00 N ATOM 91 CA LEU A 6 0.199 1.956 1.865 1.00 0.00 C ATOM 92 C LEU A 6 -0.815 2.754 2.689 1.00 0.00 C ATOM 93 O LEU A 6 -0.894 2.616 3.895 1.00 0.00 O ATOM 94 CB LEU A 6 -0.252 0.491 1.738 1.00 0.00 C ATOM 95 CG LEU A 6 -1.649 0.413 1.094 1.00 0.00 C ATOM 96 CD1 LEU A 6 -1.529 0.558 -0.424 1.00 0.00 C ATOM 97 CD2 LEU A 6 -2.292 -0.936 1.431 1.00 0.00 C ATOM 0 H LEU A 6 1.616 1.148 3.248 1.00 0.00 H new ATOM 0 HA LEU A 6 0.277 2.443 0.893 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.465 -0.066 1.135 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.272 0.023 2.722 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.270 1.220 1.483 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.520 0.502 -0.874 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.076 1.520 -0.663 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.906 -0.245 -0.818 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.281 -0.992 0.976 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.669 -1.743 1.045 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.385 -1.035 2.513 1.00 0.00 H new ATOM 109 N ILE A 7 -1.618 3.553 2.033 1.00 0.00 N ATOM 110 CA ILE A 7 -2.662 4.323 2.761 1.00 0.00 C ATOM 111 C ILE A 7 -3.933 3.464 2.804 1.00 0.00 C ATOM 112 O ILE A 7 -4.040 2.489 2.082 1.00 0.00 O ATOM 113 CB ILE A 7 -2.839 5.639 1.961 1.00 0.00 C ATOM 114 CG1 ILE A 7 -3.332 6.735 2.905 1.00 0.00 C ATOM 115 CG2 ILE A 7 -3.842 5.480 0.807 1.00 0.00 C ATOM 116 CD1 ILE A 7 -2.168 7.230 3.765 1.00 0.00 C ATOM 0 H ILE A 7 -1.593 3.703 1.024 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.408 4.564 3.793 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.873 5.903 1.531 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.752 7.562 2.332 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.130 6.350 3.541 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.935 6.426 0.273 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.489 4.710 0.121 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.814 5.192 1.207 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.520 8.012 4.438 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.769 6.401 4.349 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.385 7.631 3.121 1.00 0.00 H new ATOM 128 N ILE A 8 -4.882 3.799 3.634 1.00 0.00 N ATOM 129 CA ILE A 8 -6.123 2.972 3.704 1.00 0.00 C ATOM 130 C ILE A 8 -7.364 3.849 3.512 1.00 0.00 C ATOM 131 O ILE A 8 -8.066 4.162 4.456 1.00 0.00 O ATOM 132 CB ILE A 8 -6.095 2.343 5.100 1.00 0.00 C ATOM 133 CG1 ILE A 8 -4.824 1.486 5.259 1.00 0.00 C ATOM 134 CG2 ILE A 8 -7.338 1.471 5.312 1.00 0.00 C ATOM 135 CD1 ILE A 8 -4.816 0.335 4.246 1.00 0.00 C ATOM 0 H ILE A 8 -4.855 4.602 4.262 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.165 2.214 2.921 1.00 0.00 H new ATOM 0 HB ILE A 8 -6.090 3.138 5.846 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.940 2.108 5.117 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -4.773 1.086 6.272 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -7.307 1.029 6.308 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -8.234 2.085 5.215 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.358 0.678 4.564 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.910 -0.257 4.376 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.689 -0.297 4.407 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.843 0.740 3.235 1.00 0.00 H new ATOM 147 N ASN A 9 -7.647 4.232 2.291 1.00 0.00 N ATOM 148 CA ASN A 9 -8.854 5.070 2.029 1.00 0.00 C ATOM 149 C ASN A 9 -9.987 4.170 1.535 1.00 0.00 C ATOM 150 O ASN A 9 -10.625 4.441 0.536 1.00 0.00 O ATOM 151 CB ASN A 9 -8.432 6.067 0.945 1.00 0.00 C ATOM 152 CG ASN A 9 -8.242 7.453 1.565 1.00 0.00 C ATOM 153 OD1 ASN A 9 -8.936 7.816 2.494 1.00 0.00 O ATOM 154 ND2 ASN A 9 -7.324 8.248 1.086 1.00 0.00 N ATOM 0 H ASN A 9 -7.094 4.000 1.466 1.00 0.00 H new ATOM 0 HA ASN A 9 -9.211 5.589 2.918 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -7.505 5.738 0.476 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.189 6.109 0.162 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -7.189 9.174 1.492 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -6.742 7.943 0.306 1.00 0.00 H new ATOM 161 N GLY A 10 -10.227 3.091 2.233 1.00 0.00 N ATOM 162 CA GLY A 10 -11.304 2.144 1.822 1.00 0.00 C ATOM 163 C GLY A 10 -12.424 2.144 2.861 1.00 0.00 C ATOM 164 O GLY A 10 -12.238 2.560 3.990 1.00 0.00 O ATOM 0 H GLY A 10 -9.719 2.824 3.076 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.700 2.431 0.848 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.895 1.139 1.716 1.00 0.00 H new ATOM 168 N LYS A 11 -13.582 1.668 2.485 1.00 0.00 N ATOM 169 CA LYS A 11 -14.725 1.618 3.444 1.00 0.00 C ATOM 170 C LYS A 11 -14.552 0.448 4.424 1.00 0.00 C ATOM 171 O LYS A 11 -15.248 0.363 5.419 1.00 0.00 O ATOM 172 CB LYS A 11 -15.967 1.408 2.574 1.00 0.00 C ATOM 173 CG LYS A 11 -17.230 1.554 3.431 1.00 0.00 C ATOM 174 CD LYS A 11 -18.255 0.491 3.025 1.00 0.00 C ATOM 175 CE LYS A 11 -17.751 -0.891 3.447 1.00 0.00 C ATOM 176 NZ LYS A 11 -18.899 -1.809 3.205 1.00 0.00 N ATOM 0 H LYS A 11 -13.786 1.310 1.552 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.795 2.525 4.044 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -15.981 2.135 1.762 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.939 0.419 2.116 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -16.979 1.447 4.486 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -17.655 2.550 3.304 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -19.216 0.699 3.496 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -18.415 0.518 1.947 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.879 -1.188 2.865 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -17.453 -0.899 4.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -18.631 -2.778 3.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -19.713 -1.506 3.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -19.156 -1.785 2.198 1.00 0.00 H new ATOM 190 N THR A 12 -13.634 -0.454 4.154 1.00 0.00 N ATOM 191 CA THR A 12 -13.427 -1.610 5.072 1.00 0.00 C ATOM 192 C THR A 12 -12.368 -1.267 6.121 1.00 0.00 C ATOM 193 O THR A 12 -12.402 -1.765 7.231 1.00 0.00 O ATOM 194 CB THR A 12 -12.942 -2.748 4.173 1.00 0.00 C ATOM 195 OG1 THR A 12 -13.855 -2.921 3.098 1.00 0.00 O ATOM 196 CG2 THR A 12 -12.855 -4.042 4.985 1.00 0.00 C ATOM 0 H THR A 12 -13.023 -0.435 3.337 1.00 0.00 H new ATOM 0 HA THR A 12 -14.335 -1.877 5.612 1.00 0.00 H new ATOM 0 HB THR A 12 -11.956 -2.504 3.778 1.00 0.00 H new ATOM 0 HG1 THR A 12 -13.545 -3.649 2.520 1.00 0.00 H new ATOM 0 HG21 THR A 12 -12.509 -4.852 4.343 1.00 0.00 H new ATOM 0 HG22 THR A 12 -12.154 -3.908 5.809 1.00 0.00 H new ATOM 0 HG23 THR A 12 -13.839 -4.289 5.382 1.00 0.00 H new ATOM 204 N LEU A 13 -11.427 -0.421 5.778 1.00 0.00 N ATOM 205 CA LEU A 13 -10.363 -0.048 6.759 1.00 0.00 C ATOM 206 C LEU A 13 -10.023 1.441 6.641 1.00 0.00 C ATOM 207 O LEU A 13 -10.413 2.103 5.697 1.00 0.00 O ATOM 208 CB LEU A 13 -9.155 -0.906 6.378 1.00 0.00 C ATOM 209 CG LEU A 13 -9.352 -2.330 6.901 1.00 0.00 C ATOM 210 CD1 LEU A 13 -8.430 -3.285 6.141 1.00 0.00 C ATOM 211 CD2 LEU A 13 -9.012 -2.375 8.393 1.00 0.00 C ATOM 0 H LEU A 13 -11.351 0.025 4.864 1.00 0.00 H new ATOM 0 HA LEU A 13 -10.677 -0.217 7.789 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -9.033 -0.919 5.295 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.245 -0.477 6.796 1.00 0.00 H new ATOM 0 HG LEU A 13 -10.389 -2.631 6.753 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.570 -4.300 6.514 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.669 -3.252 5.078 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.393 -2.984 6.289 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.152 -3.389 8.768 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.975 -2.074 8.539 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.667 -1.694 8.936 1.00 0.00 H new ATOM 223 N LYS A 14 -9.295 1.966 7.594 1.00 0.00 N ATOM 224 CA LYS A 14 -8.917 3.410 7.551 1.00 0.00 C ATOM 225 C LYS A 14 -7.615 3.636 8.328 1.00 0.00 C ATOM 226 O LYS A 14 -7.464 3.180 9.446 1.00 0.00 O ATOM 227 CB LYS A 14 -10.079 4.145 8.221 1.00 0.00 C ATOM 228 CG LYS A 14 -11.051 4.647 7.150 1.00 0.00 C ATOM 229 CD LYS A 14 -11.736 5.925 7.640 1.00 0.00 C ATOM 230 CE LYS A 14 -12.020 6.841 6.448 1.00 0.00 C ATOM 231 NZ LYS A 14 -10.773 7.635 6.267 1.00 0.00 N ATOM 0 H LYS A 14 -8.945 1.453 8.403 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.746 3.764 6.534 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.595 3.478 8.912 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.703 4.983 8.808 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.516 4.842 6.221 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.797 3.882 6.934 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.666 5.678 8.152 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.100 6.437 8.362 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.254 6.264 5.553 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.875 7.488 6.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.890 8.288 5.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.579 8.179 7.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.977 6.993 6.077 1.00 0.00 H new ATOM 245 N GLY A 15 -6.674 4.335 7.741 1.00 0.00 N ATOM 246 CA GLY A 15 -5.380 4.591 8.435 1.00 0.00 C ATOM 247 C GLY A 15 -4.221 4.375 7.458 1.00 0.00 C ATOM 248 O GLY A 15 -4.172 4.974 6.400 1.00 0.00 O ATOM 0 H GLY A 15 -6.750 4.739 6.808 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -5.358 5.610 8.821 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -5.277 3.924 9.291 1.00 0.00 H new ATOM 252 N GLU A 16 -3.288 3.523 7.807 1.00 0.00 N ATOM 253 CA GLU A 16 -2.126 3.263 6.902 1.00 0.00 C ATOM 254 C GLU A 16 -1.372 2.003 7.347 1.00 0.00 C ATOM 255 O GLU A 16 -1.651 1.439 8.388 1.00 0.00 O ATOM 256 CB GLU A 16 -1.233 4.505 7.028 1.00 0.00 C ATOM 257 CG GLU A 16 -0.787 4.692 8.483 1.00 0.00 C ATOM 258 CD GLU A 16 -0.588 6.182 8.768 1.00 0.00 C ATOM 259 OE1 GLU A 16 0.511 6.664 8.550 1.00 0.00 O ATOM 260 OE2 GLU A 16 -1.537 6.815 9.200 1.00 0.00 O ATOM 0 H GLU A 16 -3.281 2.996 8.680 1.00 0.00 H new ATOM 0 HA GLU A 16 -2.438 3.092 5.872 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.360 4.401 6.383 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.776 5.388 6.690 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.534 4.278 9.160 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.141 4.149 8.663 1.00 0.00 H new ATOM 267 N THR A 17 -0.419 1.563 6.563 1.00 0.00 N ATOM 268 CA THR A 17 0.359 0.342 6.931 1.00 0.00 C ATOM 269 C THR A 17 1.758 0.397 6.308 1.00 0.00 C ATOM 270 O THR A 17 2.001 1.139 5.374 1.00 0.00 O ATOM 271 CB THR A 17 -0.439 -0.828 6.353 1.00 0.00 C ATOM 272 OG1 THR A 17 -1.801 -0.704 6.737 1.00 0.00 O ATOM 273 CG2 THR A 17 0.126 -2.146 6.885 1.00 0.00 C ATOM 0 H THR A 17 -0.146 1.999 5.682 1.00 0.00 H new ATOM 0 HA THR A 17 0.494 0.250 8.009 1.00 0.00 H new ATOM 0 HB THR A 17 -0.365 -0.818 5.266 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.315 -1.450 6.363 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.443 -2.979 6.472 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.171 -2.239 6.590 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.054 -2.160 7.972 1.00 0.00 H new ATOM 281 N THR A 18 2.675 -0.383 6.821 1.00 0.00 N ATOM 282 CA THR A 18 4.063 -0.384 6.267 1.00 0.00 C ATOM 283 C THR A 18 4.593 -1.817 6.171 1.00 0.00 C ATOM 284 O THR A 18 3.981 -2.747 6.662 1.00 0.00 O ATOM 285 CB THR A 18 4.888 0.427 7.267 1.00 0.00 C ATOM 286 OG1 THR A 18 4.556 0.025 8.588 1.00 0.00 O ATOM 287 CG2 THR A 18 4.586 1.916 7.093 1.00 0.00 C ATOM 0 H THR A 18 2.522 -1.021 7.602 1.00 0.00 H new ATOM 0 HA THR A 18 4.108 0.039 5.263 1.00 0.00 H new ATOM 0 HB THR A 18 5.949 0.252 7.089 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.085 0.543 9.230 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.175 2.492 7.806 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.842 2.223 6.079 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.525 2.095 7.269 1.00 0.00 H new ATOM 295 N THR A 19 5.727 -1.998 5.542 1.00 0.00 N ATOM 296 CA THR A 19 6.305 -3.370 5.410 1.00 0.00 C ATOM 297 C THR A 19 7.795 -3.289 5.060 1.00 0.00 C ATOM 298 O THR A 19 8.289 -2.257 4.646 1.00 0.00 O ATOM 299 CB THR A 19 5.514 -4.033 4.275 1.00 0.00 C ATOM 300 OG1 THR A 19 6.011 -5.346 4.061 1.00 0.00 O ATOM 301 CG2 THR A 19 5.658 -3.217 2.986 1.00 0.00 C ATOM 0 H THR A 19 6.278 -1.254 5.114 1.00 0.00 H new ATOM 0 HA THR A 19 6.231 -3.938 6.338 1.00 0.00 H new ATOM 0 HB THR A 19 4.461 -4.077 4.552 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.506 -5.773 3.337 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.093 -3.696 2.187 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.274 -2.210 3.148 1.00 0.00 H new ATOM 0 HG23 THR A 19 6.710 -3.164 2.705 1.00 0.00 H new ATOM 309 N GLU A 20 8.510 -4.374 5.224 1.00 0.00 N ATOM 310 CA GLU A 20 9.969 -4.373 4.904 1.00 0.00 C ATOM 311 C GLU A 20 10.214 -5.057 3.557 1.00 0.00 C ATOM 312 O GLU A 20 10.355 -6.264 3.483 1.00 0.00 O ATOM 313 CB GLU A 20 10.622 -5.168 6.035 1.00 0.00 C ATOM 314 CG GLU A 20 10.986 -4.224 7.182 1.00 0.00 C ATOM 315 CD GLU A 20 11.652 -5.019 8.305 1.00 0.00 C ATOM 316 OE1 GLU A 20 11.095 -6.031 8.699 1.00 0.00 O ATOM 317 OE2 GLU A 20 12.708 -4.604 8.753 1.00 0.00 O ATOM 0 H GLU A 20 8.144 -5.262 5.567 1.00 0.00 H new ATOM 0 HA GLU A 20 10.375 -3.364 4.827 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.941 -5.942 6.390 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.516 -5.673 5.669 1.00 0.00 H new ATOM 0 HG2 GLU A 20 11.659 -3.444 6.826 1.00 0.00 H new ATOM 0 HG3 GLU A 20 10.091 -3.726 7.556 1.00 0.00 H new ATOM 324 N ALA A 21 10.265 -4.295 2.494 1.00 0.00 N ATOM 325 CA ALA A 21 10.499 -4.895 1.147 1.00 0.00 C ATOM 326 C ALA A 21 11.810 -4.371 0.555 1.00 0.00 C ATOM 327 O ALA A 21 12.568 -3.686 1.215 1.00 0.00 O ATOM 328 CB ALA A 21 9.309 -4.442 0.301 1.00 0.00 C ATOM 0 H ALA A 21 10.154 -3.281 2.502 1.00 0.00 H new ATOM 0 HA ALA A 21 10.581 -5.981 1.187 1.00 0.00 H new ATOM 0 HB1 ALA A 21 9.406 -4.843 -0.708 1.00 0.00 H new ATOM 0 HB2 ALA A 21 8.384 -4.806 0.749 1.00 0.00 H new ATOM 0 HB3 ALA A 21 9.287 -3.353 0.258 1.00 0.00 H new ATOM 334 N VAL A 22 12.076 -4.689 -0.685 1.00 0.00 N ATOM 335 CA VAL A 22 13.335 -4.214 -1.334 1.00 0.00 C ATOM 336 C VAL A 22 13.010 -3.200 -2.440 1.00 0.00 C ATOM 337 O VAL A 22 13.821 -2.358 -2.777 1.00 0.00 O ATOM 338 CB VAL A 22 13.987 -5.477 -1.914 1.00 0.00 C ATOM 339 CG1 VAL A 22 13.048 -6.138 -2.929 1.00 0.00 C ATOM 340 CG2 VAL A 22 15.301 -5.103 -2.606 1.00 0.00 C ATOM 0 H VAL A 22 11.474 -5.259 -1.279 1.00 0.00 H new ATOM 0 HA VAL A 22 13.999 -3.707 -0.634 1.00 0.00 H new ATOM 0 HB VAL A 22 14.185 -6.177 -1.103 1.00 0.00 H new ATOM 0 HG11 VAL A 22 13.521 -7.033 -3.334 1.00 0.00 H new ATOM 0 HG12 VAL A 22 12.115 -6.412 -2.437 1.00 0.00 H new ATOM 0 HG13 VAL A 22 12.839 -5.440 -3.740 1.00 0.00 H new ATOM 0 HG21 VAL A 22 15.764 -6.000 -3.018 1.00 0.00 H new ATOM 0 HG22 VAL A 22 15.100 -4.396 -3.411 1.00 0.00 H new ATOM 0 HG23 VAL A 22 15.976 -4.646 -1.882 1.00 0.00 H new ATOM 350 N ASP A 23 11.830 -3.279 -3.004 1.00 0.00 N ATOM 351 CA ASP A 23 11.445 -2.327 -4.087 1.00 0.00 C ATOM 352 C ASP A 23 9.937 -2.409 -4.346 1.00 0.00 C ATOM 353 O ASP A 23 9.238 -3.194 -3.732 1.00 0.00 O ATOM 354 CB ASP A 23 12.230 -2.789 -5.314 1.00 0.00 C ATOM 355 CG ASP A 23 12.501 -1.593 -6.229 1.00 0.00 C ATOM 356 OD1 ASP A 23 11.620 -0.761 -6.361 1.00 0.00 O ATOM 357 OD2 ASP A 23 13.587 -1.531 -6.783 1.00 0.00 O ATOM 0 H ASP A 23 11.116 -3.965 -2.759 1.00 0.00 H new ATOM 0 HA ASP A 23 11.667 -1.291 -3.830 1.00 0.00 H new ATOM 0 HB2 ASP A 23 13.171 -3.245 -5.006 1.00 0.00 H new ATOM 0 HB3 ASP A 23 11.667 -3.552 -5.852 1.00 0.00 H new ATOM 362 N ALA A 24 9.433 -1.601 -5.245 1.00 0.00 N ATOM 363 CA ALA A 24 7.970 -1.620 -5.547 1.00 0.00 C ATOM 364 C ALA A 24 7.522 -3.020 -5.984 1.00 0.00 C ATOM 365 O ALA A 24 6.371 -3.386 -5.834 1.00 0.00 O ATOM 366 CB ALA A 24 7.778 -0.619 -6.689 1.00 0.00 C ATOM 0 H ALA A 24 9.975 -0.926 -5.785 1.00 0.00 H new ATOM 0 HA ALA A 24 7.376 -1.360 -4.671 1.00 0.00 H new ATOM 0 HB1 ALA A 24 6.724 -0.580 -6.965 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.106 0.369 -6.366 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.367 -0.933 -7.551 1.00 0.00 H new ATOM 372 N ALA A 25 8.423 -3.802 -6.526 1.00 0.00 N ATOM 373 CA ALA A 25 8.054 -5.180 -6.979 1.00 0.00 C ATOM 374 C ALA A 25 7.538 -6.011 -5.800 1.00 0.00 C ATOM 375 O ALA A 25 6.537 -6.695 -5.904 1.00 0.00 O ATOM 376 CB ALA A 25 9.347 -5.784 -7.531 1.00 0.00 C ATOM 0 H ALA A 25 9.399 -3.546 -6.675 1.00 0.00 H new ATOM 0 HA ALA A 25 7.261 -5.163 -7.727 1.00 0.00 H new ATOM 0 HB1 ALA A 25 9.154 -6.797 -7.883 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.709 -5.175 -8.359 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.101 -5.811 -6.744 1.00 0.00 H new ATOM 382 N THR A 26 8.217 -5.958 -4.682 1.00 0.00 N ATOM 383 CA THR A 26 7.774 -6.745 -3.491 1.00 0.00 C ATOM 384 C THR A 26 6.768 -5.940 -2.662 1.00 0.00 C ATOM 385 O THR A 26 5.924 -6.497 -1.985 1.00 0.00 O ATOM 386 CB THR A 26 9.052 -6.994 -2.687 1.00 0.00 C ATOM 387 OG1 THR A 26 10.093 -7.393 -3.568 1.00 0.00 O ATOM 388 CG2 THR A 26 8.802 -8.096 -1.657 1.00 0.00 C ATOM 0 H THR A 26 9.061 -5.402 -4.542 1.00 0.00 H new ATOM 0 HA THR A 26 7.278 -7.674 -3.773 1.00 0.00 H new ATOM 0 HB THR A 26 9.342 -6.078 -2.172 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.714 -7.984 -3.094 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.713 -8.273 -1.085 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.003 -7.789 -0.982 1.00 0.00 H new ATOM 0 HG23 THR A 26 8.511 -9.013 -2.169 1.00 0.00 H new ATOM 396 N ALA A 27 6.856 -4.635 -2.709 1.00 0.00 N ATOM 397 CA ALA A 27 5.910 -3.784 -1.922 1.00 0.00 C ATOM 398 C ALA A 27 4.478 -3.968 -2.430 1.00 0.00 C ATOM 399 O ALA A 27 3.612 -4.437 -1.716 1.00 0.00 O ATOM 400 CB ALA A 27 6.375 -2.347 -2.153 1.00 0.00 C ATOM 0 H ALA A 27 7.543 -4.120 -3.259 1.00 0.00 H new ATOM 0 HA ALA A 27 5.909 -4.048 -0.864 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.727 -1.662 -1.605 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.401 -2.235 -1.801 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.329 -2.116 -3.217 1.00 0.00 H new ATOM 406 N GLU A 28 4.225 -3.599 -3.661 1.00 0.00 N ATOM 407 CA GLU A 28 2.847 -3.747 -4.230 1.00 0.00 C ATOM 408 C GLU A 28 2.399 -5.208 -4.163 1.00 0.00 C ATOM 409 O GLU A 28 1.276 -5.498 -3.808 1.00 0.00 O ATOM 410 CB GLU A 28 2.962 -3.282 -5.685 1.00 0.00 C ATOM 411 CG GLU A 28 1.735 -2.448 -6.056 1.00 0.00 C ATOM 412 CD GLU A 28 1.893 -1.911 -7.480 1.00 0.00 C ATOM 413 OE1 GLU A 28 1.805 -2.703 -8.404 1.00 0.00 O ATOM 414 OE2 GLU A 28 2.100 -0.717 -7.622 1.00 0.00 O ATOM 0 H GLU A 28 4.914 -3.201 -4.299 1.00 0.00 H new ATOM 0 HA GLU A 28 2.109 -3.166 -3.677 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.869 -2.692 -5.818 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.042 -4.144 -6.347 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.833 -3.056 -5.984 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.619 -1.621 -5.355 1.00 0.00 H new ATOM 421 N LYS A 29 3.271 -6.130 -4.489 1.00 0.00 N ATOM 422 CA LYS A 29 2.893 -7.581 -4.435 1.00 0.00 C ATOM 423 C LYS A 29 2.379 -7.944 -3.036 1.00 0.00 C ATOM 424 O LYS A 29 1.431 -8.692 -2.885 1.00 0.00 O ATOM 425 CB LYS A 29 4.183 -8.344 -4.748 1.00 0.00 C ATOM 426 CG LYS A 29 3.869 -9.831 -4.929 1.00 0.00 C ATOM 427 CD LYS A 29 5.155 -10.646 -4.775 1.00 0.00 C ATOM 428 CE LYS A 29 4.825 -12.009 -4.161 1.00 0.00 C ATOM 429 NZ LYS A 29 6.139 -12.566 -3.734 1.00 0.00 N ATOM 0 H LYS A 29 4.228 -5.943 -4.790 1.00 0.00 H new ATOM 0 HA LYS A 29 2.097 -7.824 -5.139 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.642 -7.946 -5.653 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.902 -8.210 -3.940 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.133 -10.151 -4.192 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.431 -10.004 -5.912 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.633 -10.779 -5.746 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.863 -10.112 -4.142 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.146 -11.907 -3.315 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.336 -12.661 -4.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 5.996 -13.501 -3.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.762 -12.658 -4.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 6.577 -11.928 -3.040 1.00 0.00 H new ATOM 443 N VAL A 30 2.998 -7.405 -2.018 1.00 0.00 N ATOM 444 CA VAL A 30 2.558 -7.697 -0.621 1.00 0.00 C ATOM 445 C VAL A 30 1.373 -6.799 -0.249 1.00 0.00 C ATOM 446 O VAL A 30 0.370 -7.261 0.261 1.00 0.00 O ATOM 447 CB VAL A 30 3.779 -7.375 0.250 1.00 0.00 C ATOM 448 CG1 VAL A 30 3.425 -7.519 1.735 1.00 0.00 C ATOM 449 CG2 VAL A 30 4.915 -8.340 -0.094 1.00 0.00 C ATOM 0 H VAL A 30 3.794 -6.772 -2.095 1.00 0.00 H new ATOM 0 HA VAL A 30 2.228 -8.728 -0.491 1.00 0.00 H new ATOM 0 HB VAL A 30 4.091 -6.349 0.057 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.300 -7.288 2.342 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.618 -6.830 1.985 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.105 -8.541 1.935 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.784 -8.114 0.523 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.592 -9.364 0.095 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.179 -8.231 -1.146 1.00 0.00 H new ATOM 459 N PHE A 31 1.492 -5.519 -0.493 1.00 0.00 N ATOM 460 CA PHE A 31 0.381 -4.583 -0.144 1.00 0.00 C ATOM 461 C PHE A 31 -0.874 -4.924 -0.949 1.00 0.00 C ATOM 462 O PHE A 31 -1.982 -4.779 -0.466 1.00 0.00 O ATOM 463 CB PHE A 31 0.897 -3.186 -0.498 1.00 0.00 C ATOM 464 CG PHE A 31 1.610 -2.588 0.696 1.00 0.00 C ATOM 465 CD1 PHE A 31 0.972 -2.530 1.942 1.00 0.00 C ATOM 466 CD2 PHE A 31 2.909 -2.087 0.554 1.00 0.00 C ATOM 467 CE1 PHE A 31 1.632 -1.973 3.043 1.00 0.00 C ATOM 468 CE2 PHE A 31 3.570 -1.531 1.656 1.00 0.00 C ATOM 469 CZ PHE A 31 2.931 -1.473 2.900 1.00 0.00 C ATOM 0 H PHE A 31 2.310 -5.082 -0.918 1.00 0.00 H new ATOM 0 HA PHE A 31 0.105 -4.650 0.908 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.577 -3.243 -1.348 1.00 0.00 H new ATOM 0 HB3 PHE A 31 0.067 -2.546 -0.796 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -0.031 -2.916 2.053 1.00 0.00 H new ATOM 0 HD2 PHE A 31 3.402 -2.129 -0.406 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.139 -1.929 4.003 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.573 -1.147 1.546 1.00 0.00 H new ATOM 0 HZ PHE A 31 3.441 -1.042 3.749 1.00 0.00 H new ATOM 479 N LYS A 32 -0.714 -5.386 -2.165 1.00 0.00 N ATOM 480 CA LYS A 32 -1.909 -5.747 -2.984 1.00 0.00 C ATOM 481 C LYS A 32 -2.625 -6.929 -2.330 1.00 0.00 C ATOM 482 O LYS A 32 -3.831 -6.928 -2.175 1.00 0.00 O ATOM 483 CB LYS A 32 -1.374 -6.138 -4.362 1.00 0.00 C ATOM 484 CG LYS A 32 -1.032 -4.873 -5.154 1.00 0.00 C ATOM 485 CD LYS A 32 -0.287 -5.256 -6.434 1.00 0.00 C ATOM 486 CE LYS A 32 -0.663 -4.283 -7.555 1.00 0.00 C ATOM 487 NZ LYS A 32 -1.972 -4.772 -8.068 1.00 0.00 N ATOM 0 H LYS A 32 0.187 -5.527 -2.622 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.621 -4.925 -3.062 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.488 -6.764 -4.256 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.118 -6.726 -4.899 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.943 -4.328 -5.401 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.417 -4.207 -4.548 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.789 -5.231 -6.262 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.540 -6.276 -6.723 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.742 -3.262 -7.181 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.092 -4.277 -8.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.905 -4.931 -9.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.219 -5.664 -7.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.707 -4.062 -7.875 1.00 0.00 H new ATOM 501 N GLN A 33 -1.880 -7.933 -1.930 1.00 0.00 N ATOM 502 CA GLN A 33 -2.507 -9.116 -1.263 1.00 0.00 C ATOM 503 C GLN A 33 -3.189 -8.672 0.030 1.00 0.00 C ATOM 504 O GLN A 33 -4.199 -9.214 0.437 1.00 0.00 O ATOM 505 CB GLN A 33 -1.352 -10.076 -0.965 1.00 0.00 C ATOM 506 CG GLN A 33 -1.902 -11.357 -0.333 1.00 0.00 C ATOM 507 CD GLN A 33 -2.555 -12.220 -1.415 1.00 0.00 C ATOM 508 OE1 GLN A 33 -1.873 -12.831 -2.214 1.00 0.00 O ATOM 509 NE2 GLN A 33 -3.856 -12.297 -1.474 1.00 0.00 N ATOM 0 H GLN A 33 -0.867 -7.983 -2.037 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.266 -9.591 -1.884 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -0.816 -10.313 -1.884 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -0.637 -9.604 -0.291 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.098 -11.910 0.152 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -2.630 -11.110 0.439 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -4.428 -11.784 -0.803 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -4.301 -12.870 -2.191 1.00 0.00 H new ATOM 518 N TYR A 34 -2.643 -7.670 0.657 1.00 0.00 N ATOM 519 CA TYR A 34 -3.243 -7.140 1.918 1.00 0.00 C ATOM 520 C TYR A 34 -4.584 -6.469 1.583 1.00 0.00 C ATOM 521 O TYR A 34 -5.608 -6.786 2.159 1.00 0.00 O ATOM 522 CB TYR A 34 -2.198 -6.132 2.451 1.00 0.00 C ATOM 523 CG TYR A 34 -2.815 -5.168 3.443 1.00 0.00 C ATOM 524 CD1 TYR A 34 -2.924 -5.524 4.790 1.00 0.00 C ATOM 525 CD2 TYR A 34 -3.275 -3.920 3.007 1.00 0.00 C ATOM 526 CE1 TYR A 34 -3.495 -4.631 5.705 1.00 0.00 C ATOM 527 CE2 TYR A 34 -3.845 -3.026 3.918 1.00 0.00 C ATOM 528 CZ TYR A 34 -3.956 -3.381 5.269 1.00 0.00 C ATOM 529 OH TYR A 34 -4.519 -2.500 6.170 1.00 0.00 O ATOM 0 H TYR A 34 -1.798 -7.189 0.349 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.456 -7.904 2.666 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.380 -6.672 2.927 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -1.770 -5.575 1.618 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -2.568 -6.487 5.125 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -3.189 -3.647 1.965 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -3.580 -4.905 6.746 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -4.199 -2.063 3.581 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.122 -2.639 7.055 1.00 0.00 H new ATOM 539 N ALA A 35 -4.575 -5.552 0.650 1.00 0.00 N ATOM 540 CA ALA A 35 -5.842 -4.859 0.263 1.00 0.00 C ATOM 541 C ALA A 35 -6.820 -5.868 -0.343 1.00 0.00 C ATOM 542 O ALA A 35 -7.983 -5.905 0.008 1.00 0.00 O ATOM 543 CB ALA A 35 -5.430 -3.819 -0.780 1.00 0.00 C ATOM 0 H ALA A 35 -3.745 -5.252 0.139 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.340 -4.398 1.116 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.310 -3.269 -1.113 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -4.714 -3.126 -0.339 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.972 -4.320 -1.633 1.00 0.00 H new ATOM 549 N ASN A 36 -6.351 -6.686 -1.253 1.00 0.00 N ATOM 550 CA ASN A 36 -7.242 -7.700 -1.893 1.00 0.00 C ATOM 551 C ASN A 36 -7.856 -8.619 -0.831 1.00 0.00 C ATOM 552 O ASN A 36 -8.938 -9.148 -1.007 1.00 0.00 O ATOM 553 CB ASN A 36 -6.334 -8.501 -2.831 1.00 0.00 C ATOM 554 CG ASN A 36 -7.180 -9.162 -3.921 1.00 0.00 C ATOM 555 OD1 ASN A 36 -7.295 -10.370 -3.967 1.00 0.00 O ATOM 556 ND2 ASN A 36 -7.780 -8.415 -4.807 1.00 0.00 N ATOM 0 H ASN A 36 -5.385 -6.694 -1.581 1.00 0.00 H new ATOM 0 HA ASN A 36 -8.070 -7.234 -2.427 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.590 -7.845 -3.282 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -5.791 -9.260 -2.268 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -8.346 -8.846 -5.538 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -7.683 -7.400 -4.768 1.00 0.00 H new ATOM 563 N ASP A 37 -7.171 -8.807 0.269 1.00 0.00 N ATOM 564 CA ASP A 37 -7.706 -9.690 1.350 1.00 0.00 C ATOM 565 C ASP A 37 -8.780 -8.951 2.153 1.00 0.00 C ATOM 566 O ASP A 37 -9.845 -9.480 2.413 1.00 0.00 O ATOM 567 CB ASP A 37 -6.501 -10.011 2.237 1.00 0.00 C ATOM 568 CG ASP A 37 -5.853 -11.314 1.767 1.00 0.00 C ATOM 569 OD1 ASP A 37 -5.700 -11.478 0.568 1.00 0.00 O ATOM 570 OD2 ASP A 37 -5.519 -12.126 2.615 1.00 0.00 O ATOM 0 H ASP A 37 -6.263 -8.386 0.465 1.00 0.00 H new ATOM 0 HA ASP A 37 -8.170 -10.592 0.952 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -5.778 -9.197 2.194 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -6.816 -10.103 3.276 1.00 0.00 H new ATOM 575 N ASN A 38 -8.506 -7.732 2.546 1.00 0.00 N ATOM 576 CA ASN A 38 -9.509 -6.951 3.332 1.00 0.00 C ATOM 577 C ASN A 38 -10.616 -6.438 2.408 1.00 0.00 C ATOM 578 O ASN A 38 -11.786 -6.498 2.736 1.00 0.00 O ATOM 579 CB ASN A 38 -8.726 -5.784 3.935 1.00 0.00 C ATOM 580 CG ASN A 38 -7.729 -6.317 4.966 1.00 0.00 C ATOM 581 OD1 ASN A 38 -8.109 -6.707 6.052 1.00 0.00 O ATOM 582 ND2 ASN A 38 -6.458 -6.350 4.669 1.00 0.00 N ATOM 0 H ASN A 38 -7.631 -7.244 2.356 1.00 0.00 H new ATOM 0 HA ASN A 38 -9.990 -7.554 4.102 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -8.199 -5.242 3.150 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -9.410 -5.078 4.406 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -5.784 -6.703 5.349 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -6.139 -6.023 3.757 1.00 0.00 H new ATOM 589 N GLY A 39 -10.253 -5.940 1.253 1.00 0.00 N ATOM 590 CA GLY A 39 -11.277 -5.426 0.299 1.00 0.00 C ATOM 591 C GLY A 39 -10.953 -3.981 -0.087 1.00 0.00 C ATOM 592 O GLY A 39 -11.799 -3.109 -0.014 1.00 0.00 O ATOM 0 H GLY A 39 -9.288 -5.868 0.931 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.302 -6.052 -0.593 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.267 -5.477 0.753 1.00 0.00 H new ATOM 596 N ILE A 40 -9.738 -3.722 -0.504 1.00 0.00 N ATOM 597 CA ILE A 40 -9.362 -2.332 -0.902 1.00 0.00 C ATOM 598 C ILE A 40 -8.853 -2.314 -2.347 1.00 0.00 C ATOM 599 O ILE A 40 -7.673 -2.154 -2.599 1.00 0.00 O ATOM 600 CB ILE A 40 -8.261 -1.910 0.079 1.00 0.00 C ATOM 601 CG1 ILE A 40 -8.842 -1.900 1.498 1.00 0.00 C ATOM 602 CG2 ILE A 40 -7.753 -0.503 -0.278 1.00 0.00 C ATOM 603 CD1 ILE A 40 -7.743 -1.575 2.514 1.00 0.00 C ATOM 0 H ILE A 40 -8.992 -4.413 -0.586 1.00 0.00 H new ATOM 0 HA ILE A 40 -10.210 -1.648 -0.863 1.00 0.00 H new ATOM 0 HB ILE A 40 -7.429 -2.612 0.021 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -9.641 -1.162 1.567 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -9.283 -2.870 1.726 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -6.971 -0.210 0.423 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -7.349 -0.508 -1.291 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -8.578 0.207 -0.220 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -8.166 -1.570 3.519 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -6.958 -2.329 2.454 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -7.322 -0.594 2.293 1.00 0.00 H new ATOM 615 N ASP A 41 -9.743 -2.456 -3.295 1.00 0.00 N ATOM 616 CA ASP A 41 -9.333 -2.424 -4.728 1.00 0.00 C ATOM 617 C ASP A 41 -9.610 -1.030 -5.292 1.00 0.00 C ATOM 618 O ASP A 41 -10.067 -0.875 -6.408 1.00 0.00 O ATOM 619 CB ASP A 41 -10.205 -3.474 -5.419 1.00 0.00 C ATOM 620 CG ASP A 41 -9.426 -4.784 -5.544 1.00 0.00 C ATOM 621 OD1 ASP A 41 -8.555 -4.854 -6.395 1.00 0.00 O ATOM 622 OD2 ASP A 41 -9.714 -5.696 -4.786 1.00 0.00 O ATOM 0 H ASP A 41 -10.741 -2.593 -3.136 1.00 0.00 H new ATOM 0 HA ASP A 41 -8.273 -2.634 -4.873 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -11.119 -3.636 -4.848 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -10.504 -3.121 -6.406 1.00 0.00 H new ATOM 627 N GLY A 42 -9.348 -0.017 -4.507 1.00 0.00 N ATOM 628 CA GLY A 42 -9.597 1.382 -4.953 1.00 0.00 C ATOM 629 C GLY A 42 -8.692 1.732 -6.131 1.00 0.00 C ATOM 630 O GLY A 42 -8.491 0.942 -7.034 1.00 0.00 O ATOM 0 H GLY A 42 -8.967 -0.103 -3.565 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.642 1.498 -5.241 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.415 2.071 -4.129 1.00 0.00 H new ATOM 634 N GLU A 43 -8.140 2.915 -6.114 1.00 0.00 N ATOM 635 CA GLU A 43 -7.238 3.345 -7.207 1.00 0.00 C ATOM 636 C GLU A 43 -5.823 3.465 -6.659 1.00 0.00 C ATOM 637 O GLU A 43 -5.539 4.309 -5.828 1.00 0.00 O ATOM 638 CB GLU A 43 -7.768 4.703 -7.666 1.00 0.00 C ATOM 639 CG GLU A 43 -9.140 4.520 -8.317 1.00 0.00 C ATOM 640 CD GLU A 43 -9.517 5.791 -9.079 1.00 0.00 C ATOM 641 OE1 GLU A 43 -8.828 6.114 -10.032 1.00 0.00 O ATOM 642 OE2 GLU A 43 -10.490 6.420 -8.696 1.00 0.00 O ATOM 0 H GLU A 43 -8.281 3.606 -5.378 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.211 2.640 -8.038 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.844 5.382 -6.817 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.075 5.156 -8.375 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.121 3.668 -8.997 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -9.890 4.304 -7.556 1.00 0.00 H new ATOM 649 N TRP A 44 -4.946 2.603 -7.089 1.00 0.00 N ATOM 650 CA TRP A 44 -3.561 2.628 -6.567 1.00 0.00 C ATOM 651 C TRP A 44 -2.705 3.693 -7.239 1.00 0.00 C ATOM 652 O TRP A 44 -2.796 3.945 -8.425 1.00 0.00 O ATOM 653 CB TRP A 44 -3.007 1.235 -6.833 1.00 0.00 C ATOM 654 CG TRP A 44 -3.550 0.321 -5.792 1.00 0.00 C ATOM 655 CD1 TRP A 44 -4.839 -0.080 -5.711 1.00 0.00 C ATOM 656 CD2 TRP A 44 -2.857 -0.287 -4.668 1.00 0.00 C ATOM 657 NE1 TRP A 44 -4.980 -0.901 -4.608 1.00 0.00 N ATOM 658 CE2 TRP A 44 -3.785 -1.056 -3.932 1.00 0.00 C ATOM 659 CE3 TRP A 44 -1.524 -0.247 -4.222 1.00 0.00 C ATOM 660 CZ2 TRP A 44 -3.407 -1.758 -2.791 1.00 0.00 C ATOM 661 CZ3 TRP A 44 -1.139 -0.955 -3.074 1.00 0.00 C ATOM 662 CH2 TRP A 44 -2.080 -1.708 -2.358 1.00 0.00 C ATOM 0 H TRP A 44 -5.134 1.880 -7.783 1.00 0.00 H new ATOM 0 HA TRP A 44 -3.551 2.882 -5.507 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -3.294 0.894 -7.828 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.918 1.245 -6.801 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -5.628 0.196 -6.395 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.858 -1.338 -4.328 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.793 0.332 -4.766 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.135 -2.338 -2.244 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.113 -0.920 -2.740 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -1.779 -2.249 -1.473 1.00 0.00 H new ATOM 673 N THR A 45 -1.856 4.300 -6.463 1.00 0.00 N ATOM 674 CA THR A 45 -0.940 5.346 -6.982 1.00 0.00 C ATOM 675 C THR A 45 0.293 5.382 -6.083 1.00 0.00 C ATOM 676 O THR A 45 0.184 5.370 -4.871 1.00 0.00 O ATOM 677 CB THR A 45 -1.714 6.660 -6.897 1.00 0.00 C ATOM 678 OG1 THR A 45 -2.460 6.697 -5.689 1.00 0.00 O ATOM 679 CG2 THR A 45 -2.663 6.774 -8.091 1.00 0.00 C ATOM 0 H THR A 45 -1.757 4.109 -5.466 1.00 0.00 H new ATOM 0 HA THR A 45 -0.614 5.162 -8.006 1.00 0.00 H new ATOM 0 HB THR A 45 -1.012 7.494 -6.913 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.955 7.541 -5.636 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.215 7.712 -8.029 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.088 6.752 -9.016 1.00 0.00 H new ATOM 0 HG23 THR A 45 -3.364 5.939 -8.080 1.00 0.00 H new ATOM 687 N TYR A 46 1.456 5.399 -6.663 1.00 0.00 N ATOM 688 CA TYR A 46 2.702 5.403 -5.845 1.00 0.00 C ATOM 689 C TYR A 46 3.311 6.813 -5.815 1.00 0.00 C ATOM 690 O TYR A 46 3.320 7.517 -6.807 1.00 0.00 O ATOM 691 CB TYR A 46 3.611 4.390 -6.566 1.00 0.00 C ATOM 692 CG TYR A 46 5.047 4.485 -6.090 1.00 0.00 C ATOM 693 CD1 TYR A 46 5.938 5.346 -6.741 1.00 0.00 C ATOM 694 CD2 TYR A 46 5.490 3.700 -5.018 1.00 0.00 C ATOM 695 CE1 TYR A 46 7.269 5.426 -6.319 1.00 0.00 C ATOM 696 CE2 TYR A 46 6.820 3.777 -4.598 1.00 0.00 C ATOM 697 CZ TYR A 46 7.712 4.641 -5.249 1.00 0.00 C ATOM 698 OH TYR A 46 9.026 4.717 -4.839 1.00 0.00 O ATOM 0 H TYR A 46 1.601 5.410 -7.673 1.00 0.00 H new ATOM 0 HA TYR A 46 2.544 5.133 -4.801 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.237 3.380 -6.395 1.00 0.00 H new ATOM 0 HB3 TYR A 46 3.572 4.567 -7.641 1.00 0.00 H new ATOM 0 HD1 TYR A 46 5.597 5.949 -7.570 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.803 3.035 -4.516 1.00 0.00 H new ATOM 0 HE1 TYR A 46 7.955 6.094 -6.819 1.00 0.00 H new ATOM 0 HE2 TYR A 46 7.161 3.171 -3.772 1.00 0.00 H new ATOM 0 HH TYR A 46 9.373 5.616 -5.017 1.00 0.00 H new ATOM 708 N ASP A 47 3.820 7.220 -4.679 1.00 0.00 N ATOM 709 CA ASP A 47 4.434 8.577 -4.567 1.00 0.00 C ATOM 710 C ASP A 47 5.944 8.452 -4.343 1.00 0.00 C ATOM 711 O ASP A 47 6.390 7.917 -3.344 1.00 0.00 O ATOM 712 CB ASP A 47 3.761 9.218 -3.353 1.00 0.00 C ATOM 713 CG ASP A 47 2.559 10.044 -3.814 1.00 0.00 C ATOM 714 OD1 ASP A 47 2.750 11.208 -4.127 1.00 0.00 O ATOM 715 OD2 ASP A 47 1.468 9.499 -3.847 1.00 0.00 O ATOM 0 H ASP A 47 3.836 6.668 -3.821 1.00 0.00 H new ATOM 0 HA ASP A 47 4.294 9.172 -5.469 1.00 0.00 H new ATOM 0 HB2 ASP A 47 3.439 8.447 -2.653 1.00 0.00 H new ATOM 0 HB3 ASP A 47 4.471 9.853 -2.823 1.00 0.00 H new ATOM 720 N ASP A 48 6.729 8.938 -5.270 1.00 0.00 N ATOM 721 CA ASP A 48 8.215 8.849 -5.130 1.00 0.00 C ATOM 722 C ASP A 48 8.727 9.799 -4.034 1.00 0.00 C ATOM 723 O ASP A 48 9.853 9.682 -3.588 1.00 0.00 O ATOM 724 CB ASP A 48 8.767 9.254 -6.502 1.00 0.00 C ATOM 725 CG ASP A 48 8.327 10.681 -6.845 1.00 0.00 C ATOM 726 OD1 ASP A 48 8.952 11.606 -6.354 1.00 0.00 O ATOM 727 OD2 ASP A 48 7.372 10.823 -7.591 1.00 0.00 O ATOM 0 H ASP A 48 6.404 9.395 -6.122 1.00 0.00 H new ATOM 0 HA ASP A 48 8.535 7.849 -4.837 1.00 0.00 H new ATOM 0 HB2 ASP A 48 9.855 9.192 -6.498 1.00 0.00 H new ATOM 0 HB3 ASP A 48 8.411 8.562 -7.265 1.00 0.00 H new ATOM 732 N ALA A 49 7.918 10.740 -3.602 1.00 0.00 N ATOM 733 CA ALA A 49 8.366 11.696 -2.544 1.00 0.00 C ATOM 734 C ALA A 49 8.833 10.941 -1.295 1.00 0.00 C ATOM 735 O ALA A 49 9.846 11.268 -0.706 1.00 0.00 O ATOM 736 CB ALA A 49 7.137 12.550 -2.220 1.00 0.00 C ATOM 0 H ALA A 49 6.966 10.885 -3.939 1.00 0.00 H new ATOM 0 HA ALA A 49 9.207 12.302 -2.880 1.00 0.00 H new ATOM 0 HB1 ALA A 49 7.392 13.277 -1.448 1.00 0.00 H new ATOM 0 HB2 ALA A 49 6.811 13.074 -3.118 1.00 0.00 H new ATOM 0 HB3 ALA A 49 6.332 11.908 -1.862 1.00 0.00 H new ATOM 742 N THR A 50 8.099 9.935 -0.890 1.00 0.00 N ATOM 743 CA THR A 50 8.494 9.156 0.323 1.00 0.00 C ATOM 744 C THR A 50 8.078 7.687 0.179 1.00 0.00 C ATOM 745 O THR A 50 7.921 6.982 1.158 1.00 0.00 O ATOM 746 CB THR A 50 7.738 9.816 1.479 1.00 0.00 C ATOM 747 OG1 THR A 50 6.341 9.744 1.231 1.00 0.00 O ATOM 748 CG2 THR A 50 8.161 11.281 1.604 1.00 0.00 C ATOM 0 H THR A 50 7.243 9.620 -1.347 1.00 0.00 H new ATOM 0 HA THR A 50 9.573 9.162 0.480 1.00 0.00 H new ATOM 0 HB THR A 50 7.971 9.295 2.408 1.00 0.00 H new ATOM 0 HG1 THR A 50 5.855 10.165 1.971 1.00 0.00 H new ATOM 0 HG21 THR A 50 7.620 11.747 2.428 1.00 0.00 H new ATOM 0 HG22 THR A 50 9.233 11.335 1.796 1.00 0.00 H new ATOM 0 HG23 THR A 50 7.932 11.806 0.677 1.00 0.00 H new ATOM 756 N LYS A 51 7.902 7.216 -1.036 1.00 0.00 N ATOM 757 CA LYS A 51 7.499 5.786 -1.256 1.00 0.00 C ATOM 758 C LYS A 51 6.253 5.439 -0.431 1.00 0.00 C ATOM 759 O LYS A 51 6.352 4.987 0.695 1.00 0.00 O ATOM 760 CB LYS A 51 8.701 4.947 -0.794 1.00 0.00 C ATOM 761 CG LYS A 51 9.291 4.188 -1.986 1.00 0.00 C ATOM 762 CD LYS A 51 10.493 4.959 -2.541 1.00 0.00 C ATOM 763 CE LYS A 51 11.627 4.954 -1.512 1.00 0.00 C ATOM 764 NZ LYS A 51 12.164 6.343 -1.525 1.00 0.00 N ATOM 0 H LYS A 51 8.021 7.763 -1.889 1.00 0.00 H new ATOM 0 HA LYS A 51 7.247 5.595 -2.299 1.00 0.00 H new ATOM 0 HB2 LYS A 51 9.459 5.593 -0.351 1.00 0.00 H new ATOM 0 HB3 LYS A 51 8.390 4.244 -0.021 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.598 3.188 -1.678 1.00 0.00 H new ATOM 0 HG3 LYS A 51 8.535 4.065 -2.762 1.00 0.00 H new ATOM 0 HD2 LYS A 51 10.831 4.504 -3.472 1.00 0.00 H new ATOM 0 HD3 LYS A 51 10.204 5.984 -2.774 1.00 0.00 H new ATOM 0 HE2 LYS A 51 11.261 4.681 -0.522 1.00 0.00 H new ATOM 0 HE3 LYS A 51 12.398 4.230 -1.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 12.946 6.419 -0.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 12.511 6.572 -2.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 11.410 7.009 -1.262 1.00 0.00 H new ATOM 778 N THR A 52 5.084 5.648 -0.983 1.00 0.00 N ATOM 779 CA THR A 52 3.837 5.332 -0.227 1.00 0.00 C ATOM 780 C THR A 52 2.693 4.978 -1.184 1.00 0.00 C ATOM 781 O THR A 52 2.123 5.842 -1.824 1.00 0.00 O ATOM 782 CB THR A 52 3.517 6.615 0.547 1.00 0.00 C ATOM 783 OG1 THR A 52 4.618 6.948 1.381 1.00 0.00 O ATOM 784 CG2 THR A 52 2.269 6.409 1.411 1.00 0.00 C ATOM 0 H THR A 52 4.941 6.022 -1.921 1.00 0.00 H new ATOM 0 HA THR A 52 3.963 4.472 0.431 1.00 0.00 H new ATOM 0 HB THR A 52 3.332 7.423 -0.161 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.948 7.840 1.146 1.00 0.00 H new ATOM 0 HG21 THR A 52 2.049 7.326 1.957 1.00 0.00 H new ATOM 0 HG22 THR A 52 1.423 6.155 0.773 1.00 0.00 H new ATOM 0 HG23 THR A 52 2.446 5.599 2.118 1.00 0.00 H new ATOM 792 N PHE A 53 2.339 3.717 -1.270 1.00 0.00 N ATOM 793 CA PHE A 53 1.211 3.310 -2.168 1.00 0.00 C ATOM 794 C PHE A 53 -0.076 3.970 -1.674 1.00 0.00 C ATOM 795 O PHE A 53 -0.319 4.036 -0.483 1.00 0.00 O ATOM 796 CB PHE A 53 1.114 1.789 -2.041 1.00 0.00 C ATOM 797 CG PHE A 53 2.307 1.146 -2.705 1.00 0.00 C ATOM 798 CD1 PHE A 53 3.474 0.910 -1.970 1.00 0.00 C ATOM 799 CD2 PHE A 53 2.244 0.782 -4.056 1.00 0.00 C ATOM 800 CE1 PHE A 53 4.579 0.309 -2.585 1.00 0.00 C ATOM 801 CE2 PHE A 53 3.348 0.181 -4.671 1.00 0.00 C ATOM 802 CZ PHE A 53 4.515 -0.056 -3.936 1.00 0.00 C ATOM 0 H PHE A 53 2.782 2.954 -0.758 1.00 0.00 H new ATOM 0 HA PHE A 53 1.368 3.610 -3.204 1.00 0.00 H new ATOM 0 HB2 PHE A 53 1.073 1.504 -0.990 1.00 0.00 H new ATOM 0 HB3 PHE A 53 0.193 1.434 -2.503 1.00 0.00 H new ATOM 0 HD1 PHE A 53 3.522 1.191 -0.928 1.00 0.00 H new ATOM 0 HD2 PHE A 53 1.343 0.965 -4.623 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.480 0.127 -2.018 1.00 0.00 H new ATOM 0 HE2 PHE A 53 3.299 -0.100 -5.713 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.367 -0.521 -4.411 1.00 0.00 H new ATOM 812 N THR A 54 -0.885 4.491 -2.563 1.00 0.00 N ATOM 813 CA THR A 54 -2.133 5.179 -2.099 1.00 0.00 C ATOM 814 C THR A 54 -3.409 4.646 -2.778 1.00 0.00 C ATOM 815 O THR A 54 -3.792 5.112 -3.836 1.00 0.00 O ATOM 816 CB THR A 54 -1.909 6.649 -2.467 1.00 0.00 C ATOM 817 OG1 THR A 54 -0.696 7.098 -1.880 1.00 0.00 O ATOM 818 CG2 THR A 54 -3.071 7.501 -1.952 1.00 0.00 C ATOM 0 H THR A 54 -0.741 4.472 -3.573 1.00 0.00 H new ATOM 0 HA THR A 54 -2.295 5.013 -1.034 1.00 0.00 H new ATOM 0 HB THR A 54 -1.852 6.744 -3.551 1.00 0.00 H new ATOM 0 HG1 THR A 54 -0.548 8.038 -2.114 1.00 0.00 H new ATOM 0 HG21 THR A 54 -2.903 8.545 -2.218 1.00 0.00 H new ATOM 0 HG22 THR A 54 -4.002 7.157 -2.402 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.137 7.409 -0.868 1.00 0.00 H new ATOM 826 N VAL A 55 -4.098 3.712 -2.152 1.00 0.00 N ATOM 827 CA VAL A 55 -5.374 3.204 -2.734 1.00 0.00 C ATOM 828 C VAL A 55 -6.556 3.933 -2.072 1.00 0.00 C ATOM 829 O VAL A 55 -6.399 4.602 -1.065 1.00 0.00 O ATOM 830 CB VAL A 55 -5.441 1.687 -2.458 1.00 0.00 C ATOM 831 CG1 VAL A 55 -5.574 1.408 -0.964 1.00 0.00 C ATOM 832 CG2 VAL A 55 -6.659 1.099 -3.175 1.00 0.00 C ATOM 0 H VAL A 55 -3.826 3.286 -1.266 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.421 3.385 -3.808 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.520 1.231 -2.822 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -5.619 0.332 -0.797 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -4.713 1.821 -0.439 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -6.485 1.872 -0.587 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.712 0.027 -2.984 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -7.565 1.578 -2.805 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.569 1.272 -4.247 1.00 0.00 H new ATOM 842 N THR A 56 -7.728 3.803 -2.629 1.00 0.00 N ATOM 843 CA THR A 56 -8.923 4.484 -2.052 1.00 0.00 C ATOM 844 C THR A 56 -10.207 3.817 -2.560 1.00 0.00 C ATOM 845 O THR A 56 -10.542 3.910 -3.727 1.00 0.00 O ATOM 846 CB THR A 56 -8.819 5.917 -2.574 1.00 0.00 C ATOM 847 OG1 THR A 56 -7.620 6.508 -2.092 1.00 0.00 O ATOM 848 CG2 THR A 56 -10.021 6.747 -2.105 1.00 0.00 C ATOM 0 H THR A 56 -7.911 3.250 -3.466 1.00 0.00 H new ATOM 0 HA THR A 56 -8.956 4.437 -0.964 1.00 0.00 H new ATOM 0 HB THR A 56 -8.810 5.895 -3.664 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.224 5.931 -1.406 1.00 0.00 H new ATOM 0 HG21 THR A 56 -9.931 7.765 -2.485 1.00 0.00 H new ATOM 0 HG22 THR A 56 -10.941 6.299 -2.480 1.00 0.00 H new ATOM 0 HG23 THR A 56 -10.046 6.768 -1.015 1.00 0.00 H new ATOM 856 N GLU A 57 -10.927 3.153 -1.692 1.00 0.00 N ATOM 857 CA GLU A 57 -12.193 2.483 -2.116 1.00 0.00 C ATOM 858 C GLU A 57 -13.402 3.300 -1.648 1.00 0.00 C ATOM 859 O GLU A 57 -14.495 3.024 -2.114 1.00 0.00 O ATOM 860 CB GLU A 57 -12.171 1.109 -1.432 1.00 0.00 C ATOM 861 CG GLU A 57 -12.025 0.008 -2.487 1.00 0.00 C ATOM 862 CD GLU A 57 -13.393 -0.291 -3.104 1.00 0.00 C ATOM 863 OE1 GLU A 57 -13.814 0.472 -3.959 1.00 0.00 O ATOM 864 OE2 GLU A 57 -13.995 -1.276 -2.712 1.00 0.00 O ATOM 865 OXT GLU A 57 -13.212 4.188 -0.833 1.00 0.00 O ATOM 0 H GLU A 57 -10.692 3.046 -0.705 1.00 0.00 H new ATOM 0 HA GLU A 57 -12.269 2.392 -3.200 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -11.345 1.058 -0.723 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -13.089 0.961 -0.863 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -11.325 0.322 -3.262 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -11.614 -0.894 -2.033 1.00 0.00 H new TER 872 GLU A 57