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 USER MOD Set 1.2: A 52 THR OG1 : rot -22:sc= 0.126 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 160:sc= 0.134 (180deg=0.0387) USER MOD Single : A 2 THR OG1 : rot -173:sc= 1.2 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= -0.252 K(o=-0.25,f=-1.4!) 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 17 THR OG1 : rot -170:sc= -0.77 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc=-0.000232 USER MOD Single : A 26 THR OG1 : rot 180: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= -0.191 X(o=-0.19,f=-0.17) USER MOD Single : A 34 TYR OH : rot 37:sc= -1.13 USER MOD Single : A 36 ASN : amide:sc= -0.0413 K(o=-0.041,f=-1.5!) USER MOD Single : A 38 ASN : amide:sc= -1.25 K(o=-1.2,f=-0.52) USER MOD Single : A 45 THR OG1 : rot 180:sc= -1.08 USER MOD Single : A 46 TYR OH : rot 6:sc= -2.79 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 -17:sc= -0.307 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 16.015 0.225 6.031 1.00 0.00 N ATOM 2 CA MET A 1 15.701 -0.470 4.750 1.00 0.00 C ATOM 3 C MET A 1 14.596 0.281 4.003 1.00 0.00 C ATOM 4 O MET A 1 14.218 1.375 4.377 1.00 0.00 O ATOM 5 CB MET A 1 15.222 -1.863 5.162 1.00 0.00 C ATOM 6 CG MET A 1 16.389 -2.851 5.079 1.00 0.00 C ATOM 7 SD MET A 1 17.223 -2.944 6.684 1.00 0.00 S ATOM 8 CE MET A 1 16.789 -4.658 7.068 1.00 0.00 C ATOM 0 H1 MET A 1 16.494 -0.436 6.676 1.00 0.00 H new ATOM 0 H2 MET A 1 16.637 1.037 5.842 1.00 0.00 H new ATOM 0 H3 MET A 1 15.133 0.560 6.470 1.00 0.00 H new ATOM 0 HA MET A 1 16.561 -0.518 4.082 1.00 0.00 H new ATOM 0 HB2 MET A 1 14.825 -1.837 6.177 1.00 0.00 H new ATOM 0 HB3 MET A 1 14.410 -2.187 4.511 1.00 0.00 H new ATOM 0 HG2 MET A 1 16.024 -3.837 4.790 1.00 0.00 H new ATOM 0 HG3 MET A 1 17.093 -2.534 4.310 1.00 0.00 H new ATOM 0 HE1 MET A 1 17.210 -4.932 8.035 1.00 0.00 H new ATOM 0 HE2 MET A 1 15.704 -4.760 7.102 1.00 0.00 H new ATOM 0 HE3 MET A 1 17.191 -5.316 6.298 1.00 0.00 H new ATOM 20 N THR A 2 14.077 -0.300 2.951 1.00 0.00 N ATOM 21 CA THR A 2 12.995 0.375 2.173 1.00 0.00 C ATOM 22 C THR A 2 11.637 0.138 2.842 1.00 0.00 C ATOM 23 O THR A 2 11.138 -0.971 2.876 1.00 0.00 O ATOM 24 CB THR A 2 13.035 -0.276 0.790 1.00 0.00 C ATOM 25 OG1 THR A 2 14.333 -0.115 0.234 1.00 0.00 O ATOM 26 CG2 THR A 2 12.002 0.388 -0.122 1.00 0.00 C ATOM 0 H THR A 2 14.357 -1.215 2.597 1.00 0.00 H new ATOM 0 HA THR A 2 13.137 1.454 2.118 1.00 0.00 H new ATOM 0 HB THR A 2 12.804 -1.337 0.881 1.00 0.00 H new ATOM 0 HG1 THR A 2 14.332 -0.428 -0.695 1.00 0.00 H new ATOM 0 HG21 THR A 2 12.033 -0.078 -1.107 1.00 0.00 H new ATOM 0 HG22 THR A 2 11.007 0.266 0.306 1.00 0.00 H new ATOM 0 HG23 THR A 2 12.229 1.450 -0.216 1.00 0.00 H new ATOM 34 N THR A 3 11.041 1.175 3.374 1.00 0.00 N ATOM 35 CA THR A 3 9.725 1.029 4.043 1.00 0.00 C ATOM 36 C THR A 3 8.627 1.712 3.222 1.00 0.00 C ATOM 37 O THR A 3 8.368 2.891 3.380 1.00 0.00 O ATOM 38 CB THR A 3 9.889 1.716 5.400 1.00 0.00 C ATOM 39 OG1 THR A 3 11.146 1.361 5.960 1.00 0.00 O ATOM 40 CG2 THR A 3 8.767 1.272 6.339 1.00 0.00 C ATOM 0 H THR A 3 11.418 2.123 3.370 1.00 0.00 H new ATOM 0 HA THR A 3 9.433 -0.016 4.148 1.00 0.00 H new ATOM 0 HB THR A 3 9.842 2.797 5.268 1.00 0.00 H new ATOM 0 HG1 THR A 3 11.253 1.802 6.829 1.00 0.00 H new ATOM 0 HG21 THR A 3 8.886 1.762 7.305 1.00 0.00 H new ATOM 0 HG22 THR A 3 7.803 1.545 5.909 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.811 0.191 6.473 1.00 0.00 H new ATOM 48 N PHE A 4 7.980 0.979 2.352 1.00 0.00 N ATOM 49 CA PHE A 4 6.892 1.581 1.519 1.00 0.00 C ATOM 50 C PHE A 4 5.703 1.961 2.407 1.00 0.00 C ATOM 51 O PHE A 4 5.645 1.596 3.566 1.00 0.00 O ATOM 52 CB PHE A 4 6.488 0.489 0.527 1.00 0.00 C ATOM 53 CG PHE A 4 7.625 0.221 -0.428 1.00 0.00 C ATOM 54 CD1 PHE A 4 7.789 1.021 -1.565 1.00 0.00 C ATOM 55 CD2 PHE A 4 8.513 -0.832 -0.178 1.00 0.00 C ATOM 56 CE1 PHE A 4 8.843 0.768 -2.451 1.00 0.00 C ATOM 57 CE2 PHE A 4 9.566 -1.084 -1.065 1.00 0.00 C ATOM 58 CZ PHE A 4 9.730 -0.284 -2.201 1.00 0.00 C ATOM 0 H PHE A 4 8.157 -0.011 2.182 1.00 0.00 H new ATOM 0 HA PHE A 4 7.219 2.487 1.010 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.228 -0.424 1.063 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.601 0.797 -0.026 1.00 0.00 H new ATOM 0 HD1 PHE A 4 7.103 1.833 -1.758 1.00 0.00 H new ATOM 0 HD2 PHE A 4 8.386 -1.450 0.699 1.00 0.00 H new ATOM 0 HE1 PHE A 4 8.971 1.385 -3.328 1.00 0.00 H new ATOM 0 HE2 PHE A 4 10.252 -1.896 -0.873 1.00 0.00 H new ATOM 0 HZ PHE A 4 10.542 -0.479 -2.885 1.00 0.00 H new ATOM 68 N LYS A 5 4.758 2.691 1.870 1.00 0.00 N ATOM 69 CA LYS A 5 3.569 3.099 2.680 1.00 0.00 C ATOM 70 C LYS A 5 2.293 3.024 1.835 1.00 0.00 C ATOM 71 O LYS A 5 2.169 3.693 0.826 1.00 0.00 O ATOM 72 CB LYS A 5 3.851 4.544 3.094 1.00 0.00 C ATOM 73 CG LYS A 5 4.516 4.560 4.471 1.00 0.00 C ATOM 74 CD LYS A 5 4.917 5.993 4.828 1.00 0.00 C ATOM 75 CE LYS A 5 5.432 6.035 6.269 1.00 0.00 C ATOM 76 NZ LYS A 5 5.603 7.483 6.576 1.00 0.00 N ATOM 0 H LYS A 5 4.758 3.022 0.905 1.00 0.00 H new ATOM 0 HA LYS A 5 3.416 2.447 3.540 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.499 5.024 2.360 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.922 5.114 3.120 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.832 4.165 5.222 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.395 3.915 4.470 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.689 6.347 4.144 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.062 6.660 4.717 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.725 5.567 6.954 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.375 5.497 6.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.954 7.593 7.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.286 7.900 5.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.688 7.968 6.482 1.00 0.00 H new ATOM 90 N LEU A 6 1.343 2.221 2.245 1.00 0.00 N ATOM 91 CA LEU A 6 0.069 2.105 1.473 1.00 0.00 C ATOM 92 C LEU A 6 -1.015 2.973 2.121 1.00 0.00 C ATOM 93 O LEU A 6 -1.254 2.893 3.312 1.00 0.00 O ATOM 94 CB LEU A 6 -0.314 0.617 1.542 1.00 0.00 C ATOM 95 CG LEU A 6 -1.686 0.387 0.882 1.00 0.00 C ATOM 96 CD1 LEU A 6 -1.560 0.517 -0.637 1.00 0.00 C ATOM 97 CD2 LEU A 6 -2.195 -1.014 1.235 1.00 0.00 C ATOM 0 H LEU A 6 1.395 1.640 3.082 1.00 0.00 H new ATOM 0 HA LEU A 6 0.178 2.444 0.443 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.444 0.016 1.040 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.343 0.290 2.581 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.390 1.134 1.249 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.534 0.353 -1.098 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.203 1.516 -0.888 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.853 -0.225 -1.008 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.166 -1.177 0.768 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.488 -1.760 0.872 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.293 -1.104 2.317 1.00 0.00 H new ATOM 109 N ILE A 7 -1.686 3.780 1.340 1.00 0.00 N ATOM 110 CA ILE A 7 -2.773 4.628 1.902 1.00 0.00 C ATOM 111 C ILE A 7 -4.026 3.756 2.077 1.00 0.00 C ATOM 112 O ILE A 7 -4.051 2.619 1.639 1.00 0.00 O ATOM 113 CB ILE A 7 -2.956 5.777 0.877 1.00 0.00 C ATOM 114 CG1 ILE A 7 -3.366 7.048 1.620 1.00 0.00 C ATOM 115 CG2 ILE A 7 -4.017 5.449 -0.188 1.00 0.00 C ATOM 116 CD1 ILE A 7 -2.125 7.697 2.237 1.00 0.00 C ATOM 0 H ILE A 7 -1.526 3.887 0.338 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.557 5.049 2.884 1.00 0.00 H new ATOM 0 HB ILE A 7 -2.005 5.916 0.362 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.851 7.743 0.935 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.091 6.810 2.398 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -4.107 6.285 -0.881 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.719 4.554 -0.735 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.977 5.275 0.297 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.415 8.604 2.768 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.659 7.001 2.935 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.416 7.949 1.448 1.00 0.00 H new ATOM 128 N ILE A 8 -5.052 4.262 2.709 1.00 0.00 N ATOM 129 CA ILE A 8 -6.280 3.435 2.900 1.00 0.00 C ATOM 130 C ILE A 8 -7.528 4.237 2.524 1.00 0.00 C ATOM 131 O ILE A 8 -8.305 4.625 3.375 1.00 0.00 O ATOM 132 CB ILE A 8 -6.285 3.068 4.387 1.00 0.00 C ATOM 133 CG1 ILE A 8 -5.008 2.295 4.730 1.00 0.00 C ATOM 134 CG2 ILE A 8 -7.499 2.191 4.702 1.00 0.00 C ATOM 135 CD1 ILE A 8 -4.932 2.075 6.242 1.00 0.00 C ATOM 0 H ILE A 8 -5.094 5.204 3.098 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.284 2.547 2.268 1.00 0.00 H new ATOM 0 HB ILE A 8 -6.333 3.983 4.978 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.001 1.336 4.212 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -4.133 2.848 4.388 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -7.497 1.933 5.761 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -8.413 2.735 4.463 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.453 1.279 4.107 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -4.023 1.525 6.484 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.919 3.039 6.750 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.800 1.504 6.571 1.00 0.00 H new ATOM 147 N ASN A 9 -7.732 4.471 1.252 1.00 0.00 N ATOM 148 CA ASN A 9 -8.942 5.227 0.816 1.00 0.00 C ATOM 149 C ASN A 9 -10.050 4.232 0.466 1.00 0.00 C ATOM 150 O ASN A 9 -10.644 4.288 -0.594 1.00 0.00 O ATOM 151 CB ASN A 9 -8.500 6.021 -0.419 1.00 0.00 C ATOM 152 CG ASN A 9 -8.412 7.510 -0.073 1.00 0.00 C ATOM 153 OD1 ASN A 9 -9.188 8.010 0.717 1.00 0.00 O ATOM 154 ND2 ASN A 9 -7.491 8.244 -0.637 1.00 0.00 N ATOM 0 H ASN A 9 -7.113 4.171 0.499 1.00 0.00 H new ATOM 0 HA ASN A 9 -9.332 5.891 1.587 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -7.532 5.661 -0.767 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.208 5.869 -1.234 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -7.423 9.237 -0.414 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -6.840 7.824 -1.300 1.00 0.00 H new ATOM 161 N GLY A 10 -10.316 3.310 1.357 1.00 0.00 N ATOM 162 CA GLY A 10 -11.369 2.286 1.099 1.00 0.00 C ATOM 163 C GLY A 10 -12.524 2.465 2.081 1.00 0.00 C ATOM 164 O GLY A 10 -12.358 3.001 3.161 1.00 0.00 O ATOM 0 H GLY A 10 -9.845 3.224 2.257 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.733 2.377 0.076 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.947 1.286 1.199 1.00 0.00 H new ATOM 168 N LYS A 11 -13.692 2.005 1.714 1.00 0.00 N ATOM 169 CA LYS A 11 -14.871 2.127 2.622 1.00 0.00 C ATOM 170 C LYS A 11 -14.734 1.167 3.813 1.00 0.00 C ATOM 171 O LYS A 11 -15.458 1.275 4.785 1.00 0.00 O ATOM 172 CB LYS A 11 -16.080 1.744 1.765 1.00 0.00 C ATOM 173 CG LYS A 11 -16.240 2.754 0.627 1.00 0.00 C ATOM 174 CD LYS A 11 -17.527 2.457 -0.146 1.00 0.00 C ATOM 175 CE LYS A 11 -17.369 1.145 -0.919 1.00 0.00 C ATOM 176 NZ LYS A 11 -18.437 1.180 -1.957 1.00 0.00 N ATOM 0 H LYS A 11 -13.880 1.549 0.821 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.964 3.132 3.034 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -15.948 0.741 1.359 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -16.982 1.724 2.377 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -16.270 3.767 1.028 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -15.381 2.702 -0.043 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -18.369 2.386 0.543 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -17.746 3.273 -0.835 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.380 1.070 -1.372 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -17.485 0.283 -0.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -18.394 0.313 -2.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -19.367 1.245 -1.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -18.297 2.007 -2.572 1.00 0.00 H new ATOM 190 N THR A 12 -13.817 0.227 3.746 1.00 0.00 N ATOM 191 CA THR A 12 -13.645 -0.735 4.874 1.00 0.00 C ATOM 192 C THR A 12 -12.659 -0.178 5.904 1.00 0.00 C ATOM 193 O THR A 12 -12.793 -0.420 7.090 1.00 0.00 O ATOM 194 CB THR A 12 -13.090 -2.007 4.230 1.00 0.00 C ATOM 195 OG1 THR A 12 -13.861 -2.328 3.080 1.00 0.00 O ATOM 196 CG2 THR A 12 -13.159 -3.161 5.231 1.00 0.00 C ATOM 0 H THR A 12 -13.184 0.088 2.958 1.00 0.00 H new ATOM 0 HA THR A 12 -14.580 -0.921 5.402 1.00 0.00 H new ATOM 0 HB THR A 12 -12.052 -1.844 3.939 1.00 0.00 H new ATOM 0 HG1 THR A 12 -13.506 -3.142 2.665 1.00 0.00 H new ATOM 0 HG21 THR A 12 -12.763 -4.066 4.771 1.00 0.00 H new ATOM 0 HG22 THR A 12 -12.567 -2.914 6.113 1.00 0.00 H new ATOM 0 HG23 THR A 12 -14.196 -3.327 5.524 1.00 0.00 H new ATOM 204 N LEU A 13 -11.669 0.562 5.465 1.00 0.00 N ATOM 205 CA LEU A 13 -10.675 1.127 6.430 1.00 0.00 C ATOM 206 C LEU A 13 -10.221 2.523 5.990 1.00 0.00 C ATOM 207 O LEU A 13 -10.400 2.915 4.853 1.00 0.00 O ATOM 208 CB LEU A 13 -9.501 0.147 6.406 1.00 0.00 C ATOM 209 CG LEU A 13 -9.682 -0.890 7.514 1.00 0.00 C ATOM 210 CD1 LEU A 13 -8.915 -2.164 7.155 1.00 0.00 C ATOM 211 CD2 LEU A 13 -9.144 -0.325 8.831 1.00 0.00 C ATOM 0 H LEU A 13 -11.507 0.798 4.486 1.00 0.00 H new ATOM 0 HA LEU A 13 -11.096 1.240 7.429 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -9.445 -0.347 5.436 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.562 0.683 6.545 1.00 0.00 H new ATOM 0 HG LEU A 13 -10.741 -1.124 7.622 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.045 -2.902 7.946 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.297 -2.566 6.217 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.856 -1.932 7.046 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.272 -1.063 9.623 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.085 -0.091 8.721 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.691 0.582 9.088 1.00 0.00 H new ATOM 223 N LYS A 14 -9.634 3.272 6.892 1.00 0.00 N ATOM 224 CA LYS A 14 -9.160 4.646 6.546 1.00 0.00 C ATOM 225 C LYS A 14 -7.845 4.950 7.274 1.00 0.00 C ATOM 226 O LYS A 14 -7.691 4.650 8.443 1.00 0.00 O ATOM 227 CB LYS A 14 -10.268 5.583 7.032 1.00 0.00 C ATOM 228 CG LYS A 14 -11.170 5.969 5.856 1.00 0.00 C ATOM 229 CD LYS A 14 -11.616 7.425 6.007 1.00 0.00 C ATOM 230 CE LYS A 14 -12.208 7.923 4.683 1.00 0.00 C ATOM 231 NZ LYS A 14 -13.682 7.932 4.898 1.00 0.00 N ATOM 0 H LYS A 14 -9.463 2.988 7.857 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.968 4.760 5.479 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.856 5.094 7.809 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.832 6.477 7.477 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.635 5.838 4.916 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -12.040 5.313 5.822 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.357 7.508 6.802 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.769 8.047 6.295 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.839 8.918 4.436 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.934 7.267 3.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -14.157 8.262 4.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -14.006 6.970 5.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.914 8.570 5.686 1.00 0.00 H new ATOM 245 N GLY A 15 -6.897 5.541 6.588 1.00 0.00 N ATOM 246 CA GLY A 15 -5.590 5.865 7.230 1.00 0.00 C ATOM 247 C GLY A 15 -4.447 5.429 6.312 1.00 0.00 C ATOM 248 O GLY A 15 -4.553 5.497 5.102 1.00 0.00 O ATOM 0 H GLY A 15 -6.975 5.813 5.608 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -5.525 6.935 7.426 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -5.510 5.359 8.192 1.00 0.00 H new ATOM 252 N GLU A 16 -3.355 4.981 6.880 1.00 0.00 N ATOM 253 CA GLU A 16 -2.197 4.537 6.045 1.00 0.00 C ATOM 254 C GLU A 16 -1.494 3.345 6.703 1.00 0.00 C ATOM 255 O GLU A 16 -1.729 3.035 7.856 1.00 0.00 O ATOM 256 CB GLU A 16 -1.263 5.746 5.989 1.00 0.00 C ATOM 257 CG GLU A 16 -0.084 5.438 5.064 1.00 0.00 C ATOM 258 CD GLU A 16 0.638 6.739 4.709 1.00 0.00 C ATOM 259 OE1 GLU A 16 1.045 7.436 5.624 1.00 0.00 O ATOM 260 OE2 GLU A 16 0.771 7.017 3.529 1.00 0.00 O ATOM 0 H GLU A 16 -3.216 4.904 7.887 1.00 0.00 H new ATOM 0 HA GLU A 16 -2.505 4.213 5.051 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.804 6.620 5.627 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -0.901 5.986 6.989 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.605 4.749 5.552 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -0.438 4.947 4.158 1.00 0.00 H new ATOM 267 N THR A 17 -0.634 2.677 5.976 1.00 0.00 N ATOM 268 CA THR A 17 0.091 1.503 6.549 1.00 0.00 C ATOM 269 C THR A 17 1.554 1.512 6.096 1.00 0.00 C ATOM 270 O THR A 17 1.935 2.264 5.219 1.00 0.00 O ATOM 271 CB THR A 17 -0.635 0.277 5.991 1.00 0.00 C ATOM 272 OG1 THR A 17 -2.039 0.488 6.055 1.00 0.00 O ATOM 273 CG2 THR A 17 -0.264 -0.957 6.815 1.00 0.00 C ATOM 0 H THR A 17 -0.402 2.895 5.007 1.00 0.00 H new ATOM 0 HA THR A 17 0.096 1.513 7.639 1.00 0.00 H new ATOM 0 HB THR A 17 -0.339 0.121 4.954 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.505 -0.350 5.852 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.782 -1.830 6.417 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.813 -1.119 6.763 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.558 -0.803 7.853 1.00 0.00 H new ATOM 281 N THR A 18 2.374 0.680 6.689 1.00 0.00 N ATOM 282 CA THR A 18 3.816 0.634 6.299 1.00 0.00 C ATOM 283 C THR A 18 4.298 -0.817 6.211 1.00 0.00 C ATOM 284 O THR A 18 3.646 -1.726 6.691 1.00 0.00 O ATOM 285 CB THR A 18 4.550 1.373 7.420 1.00 0.00 C ATOM 286 OG1 THR A 18 4.040 0.950 8.676 1.00 0.00 O ATOM 287 CG2 THR A 18 4.340 2.879 7.264 1.00 0.00 C ATOM 0 H THR A 18 2.106 0.030 7.428 1.00 0.00 H new ATOM 0 HA THR A 18 3.994 1.086 5.323 1.00 0.00 H new ATOM 0 HB THR A 18 5.616 1.150 7.366 1.00 0.00 H new ATOM 0 HG1 THR A 18 4.510 1.421 9.395 1.00 0.00 H new ATOM 0 HG21 THR A 18 4.863 3.404 8.063 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.732 3.203 6.300 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.275 3.105 7.318 1.00 0.00 H new ATOM 295 N THR A 19 5.438 -1.038 5.605 1.00 0.00 N ATOM 296 CA THR A 19 5.973 -2.429 5.485 1.00 0.00 C ATOM 297 C THR A 19 7.505 -2.415 5.538 1.00 0.00 C ATOM 298 O THR A 19 8.130 -1.387 5.354 1.00 0.00 O ATOM 299 CB THR A 19 5.480 -2.940 4.125 1.00 0.00 C ATOM 300 OG1 THR A 19 5.961 -4.260 3.918 1.00 0.00 O ATOM 301 CG2 THR A 19 5.991 -2.030 3.003 1.00 0.00 C ATOM 0 H THR A 19 6.022 -0.314 5.187 1.00 0.00 H new ATOM 0 HA THR A 19 5.635 -3.069 6.300 1.00 0.00 H new ATOM 0 HB THR A 19 4.390 -2.937 4.116 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.647 -4.591 3.051 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.635 -2.402 2.042 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.621 -1.017 3.159 1.00 0.00 H new ATOM 0 HG23 THR A 19 7.081 -2.023 3.008 1.00 0.00 H new ATOM 309 N GLU A 20 8.111 -3.549 5.787 1.00 0.00 N ATOM 310 CA GLU A 20 9.602 -3.611 5.852 1.00 0.00 C ATOM 311 C GLU A 20 10.150 -4.421 4.675 1.00 0.00 C ATOM 312 O GLU A 20 10.355 -5.616 4.776 1.00 0.00 O ATOM 313 CB GLU A 20 9.914 -4.312 7.175 1.00 0.00 C ATOM 314 CG GLU A 20 11.247 -3.798 7.723 1.00 0.00 C ATOM 315 CD GLU A 20 11.521 -4.438 9.085 1.00 0.00 C ATOM 316 OE1 GLU A 20 11.403 -5.649 9.183 1.00 0.00 O ATOM 317 OE2 GLU A 20 11.844 -3.708 10.007 1.00 0.00 O ATOM 0 H GLU A 20 7.635 -4.437 5.948 1.00 0.00 H new ATOM 0 HA GLU A 20 10.058 -2.622 5.797 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.117 -4.125 7.894 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.962 -5.391 7.025 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.053 -4.036 7.029 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.218 -2.713 7.819 1.00 0.00 H new ATOM 324 N ALA A 21 10.389 -3.777 3.560 1.00 0.00 N ATOM 325 CA ALA A 21 10.925 -4.503 2.370 1.00 0.00 C ATOM 326 C ALA A 21 12.197 -3.819 1.862 1.00 0.00 C ATOM 327 O ALA A 21 12.723 -2.921 2.492 1.00 0.00 O ATOM 328 CB ALA A 21 9.816 -4.416 1.321 1.00 0.00 C ATOM 0 H ALA A 21 10.235 -2.778 3.423 1.00 0.00 H new ATOM 0 HA ALA A 21 11.189 -5.535 2.601 1.00 0.00 H new ATOM 0 HB1 ALA A 21 10.133 -4.928 0.413 1.00 0.00 H new ATOM 0 HB2 ALA A 21 8.912 -4.888 1.707 1.00 0.00 H new ATOM 0 HB3 ALA A 21 9.610 -3.370 1.095 1.00 0.00 H new ATOM 334 N VAL A 22 12.692 -4.240 0.726 1.00 0.00 N ATOM 335 CA VAL A 22 13.930 -3.620 0.165 1.00 0.00 C ATOM 336 C VAL A 22 13.601 -2.847 -1.120 1.00 0.00 C ATOM 337 O VAL A 22 14.291 -1.914 -1.485 1.00 0.00 O ATOM 338 CB VAL A 22 14.872 -4.798 -0.120 1.00 0.00 C ATOM 339 CG1 VAL A 22 14.227 -5.758 -1.124 1.00 0.00 C ATOM 340 CG2 VAL A 22 16.191 -4.273 -0.694 1.00 0.00 C ATOM 0 H VAL A 22 12.291 -4.989 0.161 1.00 0.00 H new ATOM 0 HA VAL A 22 14.384 -2.903 0.849 1.00 0.00 H new ATOM 0 HB VAL A 22 15.063 -5.331 0.811 1.00 0.00 H new ATOM 0 HG11 VAL A 22 14.904 -6.590 -1.319 1.00 0.00 H new ATOM 0 HG12 VAL A 22 13.292 -6.140 -0.714 1.00 0.00 H new ATOM 0 HG13 VAL A 22 14.025 -5.229 -2.055 1.00 0.00 H new ATOM 0 HG21 VAL A 22 16.859 -5.110 -0.896 1.00 0.00 H new ATOM 0 HG22 VAL A 22 15.995 -3.733 -1.621 1.00 0.00 H new ATOM 0 HG23 VAL A 22 16.659 -3.601 0.025 1.00 0.00 H new ATOM 350 N ASP A 23 12.551 -3.229 -1.803 1.00 0.00 N ATOM 351 CA ASP A 23 12.167 -2.520 -3.061 1.00 0.00 C ATOM 352 C ASP A 23 10.736 -2.894 -3.457 1.00 0.00 C ATOM 353 O ASP A 23 10.115 -3.741 -2.843 1.00 0.00 O ATOM 354 CB ASP A 23 13.161 -3.009 -4.114 1.00 0.00 C ATOM 355 CG ASP A 23 13.464 -1.874 -5.094 1.00 0.00 C ATOM 356 OD1 ASP A 23 12.540 -1.158 -5.444 1.00 0.00 O ATOM 357 OD2 ASP A 23 14.614 -1.740 -5.478 1.00 0.00 O ATOM 0 H ASP A 23 11.941 -4.004 -1.542 1.00 0.00 H new ATOM 0 HA ASP A 23 12.195 -1.436 -2.951 1.00 0.00 H new ATOM 0 HB2 ASP A 23 14.080 -3.345 -3.634 1.00 0.00 H new ATOM 0 HB3 ASP A 23 12.749 -3.865 -4.648 1.00 0.00 H new ATOM 362 N ALA A 24 10.208 -2.267 -4.481 1.00 0.00 N ATOM 363 CA ALA A 24 8.813 -2.577 -4.927 1.00 0.00 C ATOM 364 C ALA A 24 8.646 -4.081 -5.188 1.00 0.00 C ATOM 365 O ALA A 24 7.551 -4.608 -5.136 1.00 0.00 O ATOM 366 CB ALA A 24 8.616 -1.784 -6.221 1.00 0.00 C ATOM 0 H ALA A 24 10.685 -1.551 -5.029 1.00 0.00 H new ATOM 0 HA ALA A 24 8.078 -2.308 -4.168 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.613 -1.962 -6.608 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.743 -0.720 -6.019 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.351 -2.104 -6.959 1.00 0.00 H new ATOM 372 N ALA A 25 9.727 -4.775 -5.462 1.00 0.00 N ATOM 373 CA ALA A 25 9.637 -6.249 -5.719 1.00 0.00 C ATOM 374 C ALA A 25 8.980 -6.950 -4.525 1.00 0.00 C ATOM 375 O ALA A 25 8.135 -7.810 -4.686 1.00 0.00 O ATOM 376 CB ALA A 25 11.083 -6.720 -5.886 1.00 0.00 C ATOM 0 H ALA A 25 10.667 -4.384 -5.519 1.00 0.00 H new ATOM 0 HA ALA A 25 9.035 -6.477 -6.598 1.00 0.00 H new ATOM 0 HB1 ALA A 25 11.096 -7.793 -6.078 1.00 0.00 H new ATOM 0 HB2 ALA A 25 11.542 -6.196 -6.724 1.00 0.00 H new ATOM 0 HB3 ALA A 25 11.642 -6.507 -4.975 1.00 0.00 H new ATOM 382 N THR A 26 9.357 -6.573 -3.330 1.00 0.00 N ATOM 383 CA THR A 26 8.752 -7.196 -2.117 1.00 0.00 C ATOM 384 C THR A 26 7.487 -6.428 -1.728 1.00 0.00 C ATOM 385 O THR A 26 6.525 -6.999 -1.250 1.00 0.00 O ATOM 386 CB THR A 26 9.819 -7.071 -1.027 1.00 0.00 C ATOM 387 OG1 THR A 26 11.006 -7.725 -1.453 1.00 0.00 O ATOM 388 CG2 THR A 26 9.314 -7.718 0.264 1.00 0.00 C ATOM 0 H THR A 26 10.060 -5.858 -3.143 1.00 0.00 H new ATOM 0 HA THR A 26 8.465 -8.236 -2.276 1.00 0.00 H new ATOM 0 HB THR A 26 10.028 -6.017 -0.843 1.00 0.00 H new ATOM 0 HG1 THR A 26 11.691 -7.645 -0.757 1.00 0.00 H new ATOM 0 HG21 THR A 26 10.076 -7.628 1.038 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.403 -7.216 0.590 1.00 0.00 H new ATOM 0 HG23 THR A 26 9.103 -8.772 0.084 1.00 0.00 H new ATOM 396 N ALA A 27 7.483 -5.136 -1.943 1.00 0.00 N ATOM 397 CA ALA A 27 6.279 -4.318 -1.601 1.00 0.00 C ATOM 398 C ALA A 27 5.093 -4.769 -2.455 1.00 0.00 C ATOM 399 O ALA A 27 5.210 -5.676 -3.253 1.00 0.00 O ATOM 400 CB ALA A 27 6.660 -2.874 -1.933 1.00 0.00 C ATOM 0 H ALA A 27 8.262 -4.612 -2.341 1.00 0.00 H new ATOM 0 HA ALA A 27 5.989 -4.424 -0.556 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.822 -2.215 -1.707 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.524 -2.580 -1.337 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.906 -2.797 -2.992 1.00 0.00 H new ATOM 406 N GLU A 28 3.953 -4.134 -2.298 1.00 0.00 N ATOM 407 CA GLU A 28 2.728 -4.509 -3.094 1.00 0.00 C ATOM 408 C GLU A 28 2.244 -5.910 -2.707 1.00 0.00 C ATOM 409 O GLU A 28 1.157 -6.065 -2.197 1.00 0.00 O ATOM 410 CB GLU A 28 3.136 -4.454 -4.574 1.00 0.00 C ATOM 411 CG GLU A 28 1.923 -4.078 -5.427 1.00 0.00 C ATOM 412 CD GLU A 28 2.387 -3.291 -6.654 1.00 0.00 C ATOM 413 OE1 GLU A 28 3.345 -3.717 -7.279 1.00 0.00 O ATOM 414 OE2 GLU A 28 1.777 -2.277 -6.949 1.00 0.00 O ATOM 0 H GLU A 28 3.814 -3.362 -1.646 1.00 0.00 H new ATOM 0 HA GLU A 28 1.902 -3.826 -2.896 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.933 -3.724 -4.715 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.530 -5.420 -4.889 1.00 0.00 H new ATOM 0 HG2 GLU A 28 1.391 -4.977 -5.738 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.224 -3.481 -4.841 1.00 0.00 H new ATOM 421 N LYS A 29 3.036 -6.931 -2.933 1.00 0.00 N ATOM 422 CA LYS A 29 2.606 -8.321 -2.563 1.00 0.00 C ATOM 423 C LYS A 29 2.190 -8.373 -1.086 1.00 0.00 C ATOM 424 O LYS A 29 1.278 -9.086 -0.713 1.00 0.00 O ATOM 425 CB LYS A 29 3.834 -9.203 -2.804 1.00 0.00 C ATOM 426 CG LYS A 29 4.147 -9.265 -4.308 1.00 0.00 C ATOM 427 CD LYS A 29 5.531 -8.665 -4.576 1.00 0.00 C ATOM 428 CE LYS A 29 5.636 -8.262 -6.049 1.00 0.00 C ATOM 429 NZ LYS A 29 6.261 -9.433 -6.724 1.00 0.00 N ATOM 0 H LYS A 29 3.961 -6.864 -3.357 1.00 0.00 H new ATOM 0 HA LYS A 29 1.748 -8.652 -3.148 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.691 -8.804 -2.262 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.653 -10.207 -2.420 1.00 0.00 H new ATOM 0 HG2 LYS A 29 4.116 -10.299 -4.653 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.389 -8.719 -4.869 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.692 -7.796 -3.938 1.00 0.00 H new ATOM 0 HD3 LYS A 29 6.307 -9.390 -4.330 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.655 -8.042 -6.469 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.244 -7.365 -6.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.366 -9.233 -7.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.197 -9.615 -6.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.657 -10.270 -6.597 1.00 0.00 H new ATOM 443 N VAL A 30 2.849 -7.608 -0.254 1.00 0.00 N ATOM 444 CA VAL A 30 2.498 -7.589 1.198 1.00 0.00 C ATOM 445 C VAL A 30 1.306 -6.655 1.428 1.00 0.00 C ATOM 446 O VAL A 30 0.333 -7.023 2.060 1.00 0.00 O ATOM 447 CB VAL A 30 3.755 -7.059 1.900 1.00 0.00 C ATOM 448 CG1 VAL A 30 3.493 -6.900 3.402 1.00 0.00 C ATOM 449 CG2 VAL A 30 4.905 -8.047 1.691 1.00 0.00 C ATOM 0 H VAL A 30 3.618 -6.993 -0.519 1.00 0.00 H new ATOM 0 HA VAL A 30 2.211 -8.570 1.577 1.00 0.00 H new ATOM 0 HB VAL A 30 4.016 -6.088 1.478 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.392 -6.523 3.890 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.674 -6.197 3.556 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.226 -7.867 3.829 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.800 -7.674 2.188 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.633 -9.015 2.111 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.101 -8.156 0.624 1.00 0.00 H new ATOM 459 N PHE A 31 1.377 -5.451 0.917 1.00 0.00 N ATOM 460 CA PHE A 31 0.248 -4.490 1.104 1.00 0.00 C ATOM 461 C PHE A 31 -1.013 -5.034 0.434 1.00 0.00 C ATOM 462 O PHE A 31 -2.115 -4.824 0.905 1.00 0.00 O ATOM 463 CB PHE A 31 0.696 -3.190 0.426 1.00 0.00 C ATOM 464 CG PHE A 31 1.467 -2.327 1.402 1.00 0.00 C ATOM 465 CD1 PHE A 31 0.955 -2.072 2.683 1.00 0.00 C ATOM 466 CD2 PHE A 31 2.694 -1.774 1.019 1.00 0.00 C ATOM 467 CE1 PHE A 31 1.671 -1.266 3.576 1.00 0.00 C ATOM 468 CE2 PHE A 31 3.409 -0.969 1.913 1.00 0.00 C ATOM 469 CZ PHE A 31 2.898 -0.715 3.191 1.00 0.00 C ATOM 0 H PHE A 31 2.167 -5.093 0.380 1.00 0.00 H new ATOM 0 HA PHE A 31 0.015 -4.332 2.157 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.319 -3.419 -0.439 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.173 -2.646 0.057 1.00 0.00 H new ATOM 0 HD1 PHE A 31 0.008 -2.498 2.980 1.00 0.00 H new ATOM 0 HD2 PHE A 31 3.089 -1.969 0.033 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.276 -1.070 4.562 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.356 -0.543 1.616 1.00 0.00 H new ATOM 0 HZ PHE A 31 3.451 -0.094 3.880 1.00 0.00 H new ATOM 479 N LYS A 32 -0.857 -5.737 -0.660 1.00 0.00 N ATOM 480 CA LYS A 32 -2.045 -6.304 -1.361 1.00 0.00 C ATOM 481 C LYS A 32 -2.733 -7.319 -0.448 1.00 0.00 C ATOM 482 O LYS A 32 -3.944 -7.364 -0.354 1.00 0.00 O ATOM 483 CB LYS A 32 -1.502 -6.995 -2.616 1.00 0.00 C ATOM 484 CG LYS A 32 -1.311 -5.963 -3.739 1.00 0.00 C ATOM 485 CD LYS A 32 -1.964 -6.471 -5.028 1.00 0.00 C ATOM 486 CE LYS A 32 -3.429 -6.032 -5.066 1.00 0.00 C ATOM 487 NZ LYS A 32 -3.805 -6.072 -6.506 1.00 0.00 N ATOM 0 H LYS A 32 0.042 -5.942 -1.096 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.776 -5.538 -1.620 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.553 -7.482 -2.392 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.191 -7.775 -2.940 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.753 -5.010 -3.448 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.248 -5.785 -3.905 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.433 -6.079 -5.896 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.898 -7.558 -5.078 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -4.057 -6.699 -4.475 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -3.552 -5.031 -4.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -4.798 -5.783 -6.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -3.195 -5.422 -7.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.684 -7.039 -6.870 1.00 0.00 H new ATOM 501 N GLN A 33 -1.959 -8.127 0.236 1.00 0.00 N ATOM 502 CA GLN A 33 -2.554 -9.139 1.164 1.00 0.00 C ATOM 503 C GLN A 33 -3.356 -8.430 2.254 1.00 0.00 C ATOM 504 O GLN A 33 -4.353 -8.929 2.739 1.00 0.00 O ATOM 505 CB GLN A 33 -1.361 -9.887 1.767 1.00 0.00 C ATOM 506 CG GLN A 33 -1.867 -10.996 2.691 1.00 0.00 C ATOM 507 CD GLN A 33 -2.590 -12.060 1.864 1.00 0.00 C ATOM 508 OE1 GLN A 33 -1.961 -12.872 1.214 1.00 0.00 O ATOM 509 NE2 GLN A 33 -3.895 -12.092 1.860 1.00 0.00 N ATOM 0 H GLN A 33 -0.940 -8.129 0.191 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.235 -9.821 0.655 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -0.746 -10.312 0.974 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -0.729 -9.196 2.324 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.032 -11.444 3.229 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -2.542 -10.581 3.439 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -4.424 -11.411 2.405 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -4.386 -12.798 1.312 1.00 0.00 H new ATOM 518 N TYR A 34 -2.925 -7.259 2.618 1.00 0.00 N ATOM 519 CA TYR A 34 -3.644 -6.468 3.660 1.00 0.00 C ATOM 520 C TYR A 34 -4.967 -5.954 3.067 1.00 0.00 C ATOM 521 O TYR A 34 -6.033 -6.196 3.600 1.00 0.00 O ATOM 522 CB TYR A 34 -2.661 -5.324 4.017 1.00 0.00 C ATOM 523 CG TYR A 34 -3.383 -4.092 4.526 1.00 0.00 C ATOM 524 CD1 TYR A 34 -3.790 -4.025 5.859 1.00 0.00 C ATOM 525 CD2 TYR A 34 -3.641 -3.026 3.657 1.00 0.00 C ATOM 526 CE1 TYR A 34 -4.458 -2.887 6.329 1.00 0.00 C ATOM 527 CE2 TYR A 34 -4.308 -1.889 4.123 1.00 0.00 C ATOM 528 CZ TYR A 34 -4.717 -1.819 5.461 1.00 0.00 C ATOM 529 OH TYR A 34 -5.377 -0.698 5.923 1.00 0.00 O ATOM 0 H TYR A 34 -2.095 -6.807 2.235 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.911 -7.035 4.552 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.960 -5.672 4.775 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -2.074 -5.062 3.136 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -3.590 -4.849 6.527 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -3.325 -3.082 2.626 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -4.773 -2.833 7.361 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -4.508 -1.066 3.453 1.00 0.00 H new ATOM 0 HH TYR A 34 -5.093 -0.507 6.841 1.00 0.00 H new ATOM 539 N ALA A 35 -4.893 -5.249 1.969 1.00 0.00 N ATOM 540 CA ALA A 35 -6.132 -4.712 1.329 1.00 0.00 C ATOM 541 C ALA A 35 -7.009 -5.860 0.823 1.00 0.00 C ATOM 542 O ALA A 35 -8.203 -5.887 1.051 1.00 0.00 O ATOM 543 CB ALA A 35 -5.641 -3.861 0.158 1.00 0.00 C ATOM 0 H ALA A 35 -4.025 -5.021 1.485 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.736 -4.134 2.028 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.496 -3.431 -0.363 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -5.004 -3.060 0.532 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -5.072 -4.485 -0.532 1.00 0.00 H new ATOM 549 N ASN A 36 -6.422 -6.808 0.135 1.00 0.00 N ATOM 550 CA ASN A 36 -7.209 -7.962 -0.398 1.00 0.00 C ATOM 551 C ASN A 36 -7.953 -8.675 0.737 1.00 0.00 C ATOM 552 O ASN A 36 -8.998 -9.263 0.531 1.00 0.00 O ATOM 553 CB ASN A 36 -6.175 -8.898 -1.029 1.00 0.00 C ATOM 554 CG ASN A 36 -6.892 -9.975 -1.845 1.00 0.00 C ATOM 555 OD1 ASN A 36 -7.981 -9.757 -2.338 1.00 0.00 O ATOM 556 ND2 ASN A 36 -6.323 -11.138 -2.010 1.00 0.00 N ATOM 0 H ASN A 36 -5.425 -6.832 -0.081 1.00 0.00 H new ATOM 0 HA ASN A 36 -7.962 -7.642 -1.118 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.499 -8.331 -1.669 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -5.566 -9.360 -0.252 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -6.792 -11.863 -2.552 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -5.409 -11.322 -1.597 1.00 0.00 H new ATOM 563 N ASP A 37 -7.419 -8.620 1.930 1.00 0.00 N ATOM 564 CA ASP A 37 -8.086 -9.287 3.087 1.00 0.00 C ATOM 565 C ASP A 37 -9.204 -8.395 3.634 1.00 0.00 C ATOM 566 O ASP A 37 -10.265 -8.868 3.997 1.00 0.00 O ATOM 567 CB ASP A 37 -6.984 -9.467 4.131 1.00 0.00 C ATOM 568 CG ASP A 37 -7.510 -10.317 5.289 1.00 0.00 C ATOM 569 OD1 ASP A 37 -8.441 -9.878 5.944 1.00 0.00 O ATOM 570 OD2 ASP A 37 -6.974 -11.392 5.500 1.00 0.00 O ATOM 0 H ASP A 37 -6.547 -8.140 2.153 1.00 0.00 H new ATOM 0 HA ASP A 37 -8.542 -10.238 2.811 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -6.116 -9.947 3.679 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -6.656 -8.495 4.499 1.00 0.00 H new ATOM 575 N ASN A 38 -8.971 -7.108 3.689 1.00 0.00 N ATOM 576 CA ASN A 38 -10.015 -6.174 4.208 1.00 0.00 C ATOM 577 C ASN A 38 -11.064 -5.907 3.125 1.00 0.00 C ATOM 578 O ASN A 38 -12.253 -5.965 3.374 1.00 0.00 O ATOM 579 CB ASN A 38 -9.263 -4.888 4.555 1.00 0.00 C ATOM 580 CG ASN A 38 -8.277 -5.165 5.691 1.00 0.00 C ATOM 581 OD1 ASN A 38 -8.646 -5.707 6.714 1.00 0.00 O ATOM 582 ND2 ASN A 38 -7.027 -4.814 5.554 1.00 0.00 N ATOM 0 H ASN A 38 -8.101 -6.663 3.396 1.00 0.00 H new ATOM 0 HA ASN A 38 -10.542 -6.581 5.071 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -8.730 -4.518 3.679 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -9.967 -4.111 4.852 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -6.361 -4.995 6.305 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -6.716 -4.359 4.696 1.00 0.00 H new ATOM 589 N GLY A 39 -10.628 -5.619 1.925 1.00 0.00 N ATOM 590 CA GLY A 39 -11.590 -5.350 0.817 1.00 0.00 C ATOM 591 C GLY A 39 -11.291 -3.984 0.196 1.00 0.00 C ATOM 592 O GLY A 39 -12.127 -3.101 0.191 1.00 0.00 O ATOM 0 H GLY A 39 -9.643 -5.559 1.665 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.514 -6.130 0.059 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.612 -5.372 1.196 1.00 0.00 H new ATOM 596 N ILE A 40 -10.104 -3.807 -0.329 1.00 0.00 N ATOM 597 CA ILE A 40 -9.746 -2.500 -0.956 1.00 0.00 C ATOM 598 C ILE A 40 -9.293 -2.715 -2.404 1.00 0.00 C ATOM 599 O ILE A 40 -8.142 -2.503 -2.739 1.00 0.00 O ATOM 600 CB ILE A 40 -8.605 -1.940 -0.095 1.00 0.00 C ATOM 601 CG1 ILE A 40 -9.140 -1.653 1.312 1.00 0.00 C ATOM 602 CG2 ILE A 40 -8.063 -0.638 -0.711 1.00 0.00 C ATOM 603 CD1 ILE A 40 -7.994 -1.211 2.225 1.00 0.00 C ATOM 0 H ILE A 40 -9.368 -4.513 -0.350 1.00 0.00 H new ATOM 0 HA ILE A 40 -10.591 -1.812 -0.994 1.00 0.00 H new ATOM 0 HB ILE A 40 -7.797 -2.670 -0.048 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -9.903 -0.876 1.269 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -9.617 -2.545 1.718 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -7.254 -0.251 -0.091 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -7.687 -0.839 -1.714 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -8.864 0.100 -0.765 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -8.382 -1.009 3.223 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -7.246 -2.002 2.279 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -7.537 -0.307 1.823 1.00 0.00 H new ATOM 615 N ASP A 41 -10.195 -3.112 -3.263 1.00 0.00 N ATOM 616 CA ASP A 41 -9.831 -3.318 -4.696 1.00 0.00 C ATOM 617 C ASP A 41 -10.028 -2.004 -5.455 1.00 0.00 C ATOM 618 O ASP A 41 -10.721 -1.946 -6.453 1.00 0.00 O ATOM 619 CB ASP A 41 -10.797 -4.389 -5.205 1.00 0.00 C ATOM 620 CG ASP A 41 -10.119 -5.760 -5.144 1.00 0.00 C ATOM 621 OD1 ASP A 41 -9.175 -5.966 -5.888 1.00 0.00 O ATOM 622 OD2 ASP A 41 -10.556 -6.580 -4.353 1.00 0.00 O ATOM 0 H ASP A 41 -11.170 -3.303 -3.033 1.00 0.00 H new ATOM 0 HA ASP A 41 -8.794 -3.624 -4.831 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -11.704 -4.393 -4.600 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -11.098 -4.166 -6.229 1.00 0.00 H new ATOM 627 N GLY A 42 -9.431 -0.945 -4.969 1.00 0.00 N ATOM 628 CA GLY A 42 -9.580 0.383 -5.626 1.00 0.00 C ATOM 629 C GLY A 42 -8.616 0.500 -6.803 1.00 0.00 C ATOM 630 O GLY A 42 -8.423 -0.433 -7.560 1.00 0.00 O ATOM 0 H GLY A 42 -8.842 -0.947 -4.137 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.605 0.513 -5.972 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.384 1.177 -4.906 1.00 0.00 H new ATOM 634 N GLU A 43 -8.002 1.644 -6.948 1.00 0.00 N ATOM 635 CA GLU A 43 -7.036 1.847 -8.055 1.00 0.00 C ATOM 636 C GLU A 43 -5.642 2.078 -7.474 1.00 0.00 C ATOM 637 O GLU A 43 -5.321 3.146 -6.988 1.00 0.00 O ATOM 638 CB GLU A 43 -7.537 3.071 -8.836 1.00 0.00 C ATOM 639 CG GLU A 43 -7.601 4.308 -7.925 1.00 0.00 C ATOM 640 CD GLU A 43 -9.009 4.910 -7.962 1.00 0.00 C ATOM 641 OE1 GLU A 43 -9.959 4.145 -7.961 1.00 0.00 O ATOM 642 OE2 GLU A 43 -9.112 6.126 -7.990 1.00 0.00 O ATOM 0 H GLU A 43 -8.133 2.451 -6.338 1.00 0.00 H new ATOM 0 HA GLU A 43 -6.967 0.982 -8.714 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.874 3.268 -9.678 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.525 2.866 -9.249 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.341 4.032 -6.903 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.871 5.049 -8.251 1.00 0.00 H new ATOM 649 N TRP A 44 -4.827 1.061 -7.492 1.00 0.00 N ATOM 650 CA TRP A 44 -3.466 1.179 -6.912 1.00 0.00 C ATOM 651 C TRP A 44 -2.563 2.079 -7.747 1.00 0.00 C ATOM 652 O TRP A 44 -2.608 2.088 -8.962 1.00 0.00 O ATOM 653 CB TRP A 44 -2.922 -0.245 -6.866 1.00 0.00 C ATOM 654 CG TRP A 44 -3.584 -0.953 -5.736 1.00 0.00 C ATOM 655 CD1 TRP A 44 -4.887 -1.315 -5.707 1.00 0.00 C ATOM 656 CD2 TRP A 44 -3.012 -1.365 -4.464 1.00 0.00 C ATOM 657 NE1 TRP A 44 -5.150 -1.928 -4.497 1.00 0.00 N ATOM 658 CE2 TRP A 44 -4.026 -1.981 -3.696 1.00 0.00 C ATOM 659 CE3 TRP A 44 -1.724 -1.268 -3.907 1.00 0.00 C ATOM 660 CZ2 TRP A 44 -3.774 -2.479 -2.421 1.00 0.00 C ATOM 661 CZ3 TRP A 44 -1.466 -1.771 -2.622 1.00 0.00 C ATOM 662 CH2 TRP A 44 -2.490 -2.374 -1.879 1.00 0.00 C ATOM 0 H TRP A 44 -5.050 0.147 -7.887 1.00 0.00 H new ATOM 0 HA TRP A 44 -3.501 1.639 -5.924 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -3.120 -0.759 -7.806 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.841 -0.236 -6.729 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -5.603 -1.152 -6.499 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -6.062 -2.296 -4.228 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.929 -0.804 -4.471 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.566 -2.944 -1.853 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.473 -1.693 -2.204 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -2.287 -2.757 -0.890 1.00 0.00 H new ATOM 673 N THR A 45 -1.729 2.819 -7.077 1.00 0.00 N ATOM 674 CA THR A 45 -0.777 3.726 -7.767 1.00 0.00 C ATOM 675 C THR A 45 0.418 3.957 -6.850 1.00 0.00 C ATOM 676 O THR A 45 0.263 4.260 -5.681 1.00 0.00 O ATOM 677 CB THR A 45 -1.534 5.031 -8.001 1.00 0.00 C ATOM 678 OG1 THR A 45 -2.233 5.392 -6.819 1.00 0.00 O ATOM 679 CG2 THR A 45 -2.527 4.853 -9.151 1.00 0.00 C ATOM 0 H THR A 45 -1.666 2.833 -6.059 1.00 0.00 H new ATOM 0 HA THR A 45 -0.413 3.318 -8.710 1.00 0.00 H new ATOM 0 HB THR A 45 -0.825 5.818 -8.258 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.718 6.230 -6.969 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.065 5.787 -9.315 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.988 4.581 -10.058 1.00 0.00 H new ATOM 0 HG23 THR A 45 -3.236 4.064 -8.900 1.00 0.00 H new ATOM 687 N TYR A 46 1.603 3.798 -7.363 1.00 0.00 N ATOM 688 CA TYR A 46 2.816 3.988 -6.518 1.00 0.00 C ATOM 689 C TYR A 46 3.460 5.347 -6.831 1.00 0.00 C ATOM 690 O TYR A 46 3.439 5.812 -7.955 1.00 0.00 O ATOM 691 CB TYR A 46 3.729 2.803 -6.903 1.00 0.00 C ATOM 692 CG TYR A 46 5.165 3.045 -6.476 1.00 0.00 C ATOM 693 CD1 TYR A 46 6.011 3.809 -7.289 1.00 0.00 C ATOM 694 CD2 TYR A 46 5.650 2.500 -5.281 1.00 0.00 C ATOM 695 CE1 TYR A 46 7.338 4.029 -6.907 1.00 0.00 C ATOM 696 CE2 TYR A 46 6.976 2.718 -4.901 1.00 0.00 C ATOM 697 CZ TYR A 46 7.821 3.484 -5.714 1.00 0.00 C ATOM 698 OH TYR A 46 9.132 3.698 -5.341 1.00 0.00 O ATOM 0 H TYR A 46 1.787 3.544 -8.334 1.00 0.00 H new ATOM 0 HA TYR A 46 2.610 3.998 -5.448 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.358 1.890 -6.436 1.00 0.00 H new ATOM 0 HB3 TYR A 46 3.690 2.648 -7.981 1.00 0.00 H new ATOM 0 HD1 TYR A 46 5.638 4.229 -8.212 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.998 1.911 -4.653 1.00 0.00 H new ATOM 0 HE1 TYR A 46 7.990 4.620 -7.534 1.00 0.00 H new ATOM 0 HE2 TYR A 46 7.350 2.296 -3.980 1.00 0.00 H new ATOM 0 HH TYR A 46 9.552 4.325 -5.967 1.00 0.00 H new ATOM 708 N ASP A 47 4.036 5.974 -5.838 1.00 0.00 N ATOM 709 CA ASP A 47 4.691 7.295 -6.056 1.00 0.00 C ATOM 710 C ASP A 47 6.184 7.194 -5.736 1.00 0.00 C ATOM 711 O ASP A 47 6.569 6.926 -4.613 1.00 0.00 O ATOM 712 CB ASP A 47 3.994 8.248 -5.084 1.00 0.00 C ATOM 713 CG ASP A 47 2.833 8.944 -5.796 1.00 0.00 C ATOM 714 OD1 ASP A 47 3.013 9.333 -6.939 1.00 0.00 O ATOM 715 OD2 ASP A 47 1.784 9.075 -5.188 1.00 0.00 O ATOM 0 H ASP A 47 4.080 5.624 -4.881 1.00 0.00 H new ATOM 0 HA ASP A 47 4.607 7.638 -7.087 1.00 0.00 H new ATOM 0 HB2 ASP A 47 3.626 7.697 -4.219 1.00 0.00 H new ATOM 0 HB3 ASP A 47 4.703 8.988 -4.712 1.00 0.00 H new ATOM 720 N ASP A 48 7.023 7.404 -6.718 1.00 0.00 N ATOM 721 CA ASP A 48 8.498 7.319 -6.483 1.00 0.00 C ATOM 722 C ASP A 48 8.981 8.513 -5.652 1.00 0.00 C ATOM 723 O ASP A 48 10.028 8.461 -5.034 1.00 0.00 O ATOM 724 CB ASP A 48 9.130 7.346 -7.876 1.00 0.00 C ATOM 725 CG ASP A 48 10.560 6.809 -7.797 1.00 0.00 C ATOM 726 OD1 ASP A 48 10.746 5.764 -7.195 1.00 0.00 O ATOM 727 OD2 ASP A 48 11.445 7.451 -8.339 1.00 0.00 O ATOM 0 H ASP A 48 6.751 7.631 -7.674 1.00 0.00 H new ATOM 0 HA ASP A 48 8.769 6.420 -5.930 1.00 0.00 H new ATOM 0 HB2 ASP A 48 8.541 6.742 -8.566 1.00 0.00 H new ATOM 0 HB3 ASP A 48 9.133 8.364 -8.266 1.00 0.00 H new ATOM 732 N ALA A 49 8.231 9.591 -5.633 1.00 0.00 N ATOM 733 CA ALA A 49 8.647 10.794 -4.846 1.00 0.00 C ATOM 734 C ALA A 49 8.934 10.418 -3.387 1.00 0.00 C ATOM 735 O ALA A 49 9.878 10.899 -2.789 1.00 0.00 O ATOM 736 CB ALA A 49 7.460 11.757 -4.922 1.00 0.00 C ATOM 0 H ALA A 49 7.346 9.688 -6.131 1.00 0.00 H new ATOM 0 HA ALA A 49 9.561 11.237 -5.242 1.00 0.00 H new ATOM 0 HB1 ALA A 49 7.692 12.665 -4.366 1.00 0.00 H new ATOM 0 HB2 ALA A 49 7.263 12.010 -5.964 1.00 0.00 H new ATOM 0 HB3 ALA A 49 6.579 11.283 -4.491 1.00 0.00 H new ATOM 742 N THR A 50 8.124 9.562 -2.816 1.00 0.00 N ATOM 743 CA THR A 50 8.343 9.151 -1.396 1.00 0.00 C ATOM 744 C THR A 50 7.962 7.677 -1.190 1.00 0.00 C ATOM 745 O THR A 50 7.774 7.231 -0.074 1.00 0.00 O ATOM 746 CB THR A 50 7.423 10.059 -0.578 1.00 0.00 C ATOM 747 OG1 THR A 50 6.080 9.876 -1.003 1.00 0.00 O ATOM 748 CG2 THR A 50 7.830 11.521 -0.781 1.00 0.00 C ATOM 0 H THR A 50 7.320 9.130 -3.272 1.00 0.00 H new ATOM 0 HA THR A 50 9.388 9.246 -1.101 1.00 0.00 H new ATOM 0 HB THR A 50 7.508 9.805 0.479 1.00 0.00 H new ATOM 0 HG1 THR A 50 5.489 10.456 -0.479 1.00 0.00 H new ATOM 0 HG21 THR A 50 7.173 12.166 -0.197 1.00 0.00 H new ATOM 0 HG22 THR A 50 8.860 11.661 -0.454 1.00 0.00 H new ATOM 0 HG23 THR A 50 7.747 11.779 -1.837 1.00 0.00 H new ATOM 756 N LYS A 51 7.852 6.914 -2.256 1.00 0.00 N ATOM 757 CA LYS A 51 7.489 5.463 -2.129 1.00 0.00 C ATOM 758 C LYS A 51 6.231 5.283 -1.269 1.00 0.00 C ATOM 759 O LYS A 51 6.310 5.158 -0.060 1.00 0.00 O ATOM 760 CB LYS A 51 8.700 4.801 -1.455 1.00 0.00 C ATOM 761 CG LYS A 51 9.382 3.847 -2.439 1.00 0.00 C ATOM 762 CD LYS A 51 10.516 4.581 -3.157 1.00 0.00 C ATOM 763 CE LYS A 51 11.644 4.874 -2.166 1.00 0.00 C ATOM 764 NZ LYS A 51 12.898 4.709 -2.952 1.00 0.00 N ATOM 0 H LYS A 51 7.999 7.236 -3.213 1.00 0.00 H new ATOM 0 HA LYS A 51 7.266 5.019 -3.099 1.00 0.00 H new ATOM 0 HB2 LYS A 51 9.406 5.563 -1.124 1.00 0.00 H new ATOM 0 HB3 LYS A 51 8.381 4.255 -0.567 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.774 2.979 -1.908 1.00 0.00 H new ATOM 0 HG3 LYS A 51 8.658 3.476 -3.164 1.00 0.00 H new ATOM 0 HD2 LYS A 51 10.891 3.975 -3.982 1.00 0.00 H new ATOM 0 HD3 LYS A 51 10.146 5.511 -3.588 1.00 0.00 H new ATOM 0 HE2 LYS A 51 11.562 5.883 -1.761 1.00 0.00 H new ATOM 0 HE3 LYS A 51 11.615 4.187 -1.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 13.718 4.894 -2.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 12.952 3.738 -3.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 12.901 5.380 -3.746 1.00 0.00 H new ATOM 778 N THR A 52 5.075 5.262 -1.884 1.00 0.00 N ATOM 779 CA THR A 52 3.816 5.084 -1.101 1.00 0.00 C ATOM 780 C THR A 52 2.688 4.568 -1.999 1.00 0.00 C ATOM 781 O THR A 52 2.115 5.308 -2.775 1.00 0.00 O ATOM 782 CB THR A 52 3.479 6.478 -0.567 1.00 0.00 C ATOM 783 OG1 THR A 52 4.583 6.978 0.175 1.00 0.00 O ATOM 784 CG2 THR A 52 2.247 6.398 0.338 1.00 0.00 C ATOM 0 H THR A 52 4.950 5.360 -2.891 1.00 0.00 H new ATOM 0 HA THR A 52 3.936 4.355 -0.300 1.00 0.00 H new ATOM 0 HB THR A 52 3.269 7.146 -1.402 1.00 0.00 H new ATOM 0 HG1 THR A 52 5.143 6.231 0.472 1.00 0.00 H new ATOM 0 HG21 THR A 52 2.009 7.392 0.717 1.00 0.00 H new ATOM 0 HG22 THR A 52 1.401 6.015 -0.232 1.00 0.00 H new ATOM 0 HG23 THR A 52 2.453 5.730 1.175 1.00 0.00 H new ATOM 792 N PHE A 53 2.356 3.305 -1.883 1.00 0.00 N ATOM 793 CA PHE A 53 1.248 2.736 -2.714 1.00 0.00 C ATOM 794 C PHE A 53 -0.057 3.457 -2.364 1.00 0.00 C ATOM 795 O PHE A 53 -0.304 3.763 -1.213 1.00 0.00 O ATOM 796 CB PHE A 53 1.169 1.256 -2.327 1.00 0.00 C ATOM 797 CG PHE A 53 2.406 0.533 -2.811 1.00 0.00 C ATOM 798 CD1 PHE A 53 3.538 0.450 -1.989 1.00 0.00 C ATOM 799 CD2 PHE A 53 2.419 -0.059 -4.079 1.00 0.00 C ATOM 800 CE1 PHE A 53 4.682 -0.222 -2.437 1.00 0.00 C ATOM 801 CE2 PHE A 53 3.563 -0.732 -4.527 1.00 0.00 C ATOM 802 CZ PHE A 53 4.694 -0.813 -3.705 1.00 0.00 C ATOM 0 H PHE A 53 2.804 2.643 -1.249 1.00 0.00 H new ATOM 0 HA PHE A 53 1.417 2.855 -3.784 1.00 0.00 H new ATOM 0 HB2 PHE A 53 1.079 1.158 -1.245 1.00 0.00 H new ATOM 0 HB3 PHE A 53 0.278 0.804 -2.763 1.00 0.00 H new ATOM 0 HD1 PHE A 53 3.528 0.905 -1.009 1.00 0.00 H new ATOM 0 HD2 PHE A 53 1.547 0.003 -4.713 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.555 -0.284 -1.804 1.00 0.00 H new ATOM 0 HE2 PHE A 53 3.573 -1.188 -5.506 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.576 -1.332 -4.050 1.00 0.00 H new ATOM 812 N THR A 54 -0.878 3.764 -3.339 1.00 0.00 N ATOM 813 CA THR A 54 -2.145 4.503 -3.023 1.00 0.00 C ATOM 814 C THR A 54 -3.387 3.869 -3.672 1.00 0.00 C ATOM 815 O THR A 54 -3.652 4.068 -4.843 1.00 0.00 O ATOM 816 CB THR A 54 -1.917 5.906 -3.589 1.00 0.00 C ATOM 817 OG1 THR A 54 -0.679 6.413 -3.112 1.00 0.00 O ATOM 818 CG2 THR A 54 -3.053 6.830 -3.148 1.00 0.00 C ATOM 0 H THR A 54 -0.732 3.541 -4.323 1.00 0.00 H new ATOM 0 HA THR A 54 -2.344 4.490 -1.951 1.00 0.00 H new ATOM 0 HB THR A 54 -1.895 5.858 -4.678 1.00 0.00 H new ATOM 0 HG1 THR A 54 -0.532 7.311 -3.475 1.00 0.00 H new ATOM 0 HG21 THR A 54 -2.888 7.829 -3.553 1.00 0.00 H new ATOM 0 HG22 THR A 54 -4.002 6.441 -3.517 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.080 6.880 -2.059 1.00 0.00 H new ATOM 826 N VAL A 55 -4.178 3.148 -2.903 1.00 0.00 N ATOM 827 CA VAL A 55 -5.428 2.554 -3.454 1.00 0.00 C ATOM 828 C VAL A 55 -6.632 3.390 -2.989 1.00 0.00 C ATOM 829 O VAL A 55 -6.518 4.215 -2.100 1.00 0.00 O ATOM 830 CB VAL A 55 -5.525 1.108 -2.924 1.00 0.00 C ATOM 831 CG1 VAL A 55 -5.739 1.096 -1.413 1.00 0.00 C ATOM 832 CG2 VAL A 55 -6.713 0.406 -3.588 1.00 0.00 C ATOM 0 H VAL A 55 -4.004 2.950 -1.918 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.421 2.548 -4.544 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.593 0.594 -3.157 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -5.804 0.066 -1.063 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -4.902 1.593 -0.923 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -6.664 1.620 -1.172 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.786 -0.616 -3.217 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -7.631 0.944 -3.352 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.569 0.390 -4.668 1.00 0.00 H new ATOM 842 N THR A 56 -7.772 3.176 -3.581 1.00 0.00 N ATOM 843 CA THR A 56 -8.988 3.947 -3.194 1.00 0.00 C ATOM 844 C THR A 56 -10.247 3.211 -3.667 1.00 0.00 C ATOM 845 O THR A 56 -10.476 3.062 -4.853 1.00 0.00 O ATOM 846 CB THR A 56 -8.835 5.278 -3.931 1.00 0.00 C ATOM 847 OG1 THR A 56 -7.657 5.932 -3.483 1.00 0.00 O ATOM 848 CG2 THR A 56 -10.049 6.178 -3.667 1.00 0.00 C ATOM 0 H THR A 56 -7.916 2.493 -4.325 1.00 0.00 H new ATOM 0 HA THR A 56 -9.085 4.077 -2.116 1.00 0.00 H new ATOM 0 HB THR A 56 -8.767 5.083 -5.001 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.361 5.531 -2.639 1.00 0.00 H new ATOM 0 HG21 THR A 56 -9.925 7.122 -4.198 1.00 0.00 H new ATOM 0 HG22 THR A 56 -10.954 5.681 -4.017 1.00 0.00 H new ATOM 0 HG23 THR A 56 -10.132 6.372 -2.598 1.00 0.00 H new ATOM 856 N GLU A 57 -11.062 2.758 -2.747 1.00 0.00 N ATOM 857 CA GLU A 57 -12.310 2.035 -3.135 1.00 0.00 C ATOM 858 C GLU A 57 -13.490 3.010 -3.185 1.00 0.00 C ATOM 859 O GLU A 57 -13.838 3.542 -2.144 1.00 0.00 O ATOM 860 CB GLU A 57 -12.523 0.992 -2.037 1.00 0.00 C ATOM 861 CG GLU A 57 -13.273 -0.211 -2.614 1.00 0.00 C ATOM 862 CD GLU A 57 -14.121 -0.858 -1.517 1.00 0.00 C ATOM 863 OE1 GLU A 57 -13.612 -1.024 -0.421 1.00 0.00 O ATOM 864 OE2 GLU A 57 -15.266 -1.178 -1.793 1.00 0.00 O ATOM 865 OXT GLU A 57 -14.025 3.207 -4.264 1.00 0.00 O ATOM 0 H GLU A 57 -10.916 2.858 -1.743 1.00 0.00 H new ATOM 0 HA GLU A 57 -12.233 1.577 -4.121 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -11.563 0.675 -1.631 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -13.089 1.426 -1.213 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -13.909 0.106 -3.441 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -12.565 -0.936 -3.016 1.00 0.00 H new TER 872 GLU A 57