USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 412 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 8 ASN : amide:sc= -0.362 K(o=-0.36,f=-3.1!) USER MOD Set 1.2: A 55 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 44 THR OG1 : rot 18:sc= -0.537 USER MOD Set 2.2: A 53 THR OG1 : rot 167:sc= 0.0659 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 40:sc= -0.611 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc=-0.000578 X(o=-0.00058,f=-0.28) USER MOD Single : A 37 ASN : amide:sc= -0.801 K(o=-0.8,f=-5.7!) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot -40:sc= 0.938 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot -92:sc= -3.67! USER MOD ----------------------------------------------------------------- ATOM 31 N PHE A 3 8.900 1.737 3.304 1.00 0.00 N ATOM 32 CA PHE A 3 7.781 2.083 2.374 1.00 0.00 C ATOM 33 C PHE A 3 6.491 2.308 3.168 1.00 0.00 C ATOM 34 O PHE A 3 6.392 1.934 4.321 1.00 0.00 O ATOM 35 CB PHE A 3 7.641 0.874 1.445 1.00 0.00 C ATOM 36 CG PHE A 3 8.916 0.697 0.654 1.00 0.00 C ATOM 37 CD1 PHE A 3 9.421 1.759 -0.108 1.00 0.00 C ATOM 38 CD2 PHE A 3 9.597 -0.529 0.684 1.00 0.00 C ATOM 39 CE1 PHE A 3 10.603 1.596 -0.839 1.00 0.00 C ATOM 40 CE2 PHE A 3 10.779 -0.690 -0.047 1.00 0.00 C ATOM 41 CZ PHE A 3 11.282 0.372 -0.808 1.00 0.00 C ATOM 0 HA PHE A 3 7.975 2.998 1.815 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.434 -0.024 2.027 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.798 1.017 0.769 1.00 0.00 H new ATOM 0 HD1 PHE A 3 8.898 2.704 -0.131 1.00 0.00 H new ATOM 0 HD2 PHE A 3 9.209 -1.348 1.271 1.00 0.00 H new ATOM 0 HE1 PHE A 3 10.991 2.414 -1.427 1.00 0.00 H new ATOM 0 HE2 PHE A 3 11.304 -1.634 -0.024 1.00 0.00 H new ATOM 0 HZ PHE A 3 12.195 0.247 -1.372 1.00 0.00 H new ATOM 51 N LYS A 4 5.505 2.919 2.559 1.00 0.00 N ATOM 52 CA LYS A 4 4.219 3.174 3.278 1.00 0.00 C ATOM 53 C LYS A 4 3.033 3.033 2.325 1.00 0.00 C ATOM 54 O LYS A 4 3.159 3.228 1.135 1.00 0.00 O ATOM 55 CB LYS A 4 4.317 4.617 3.772 1.00 0.00 C ATOM 56 CG LYS A 4 3.156 4.909 4.724 1.00 0.00 C ATOM 57 CD LYS A 4 3.259 6.349 5.229 1.00 0.00 C ATOM 58 CE LYS A 4 1.853 6.929 5.421 1.00 0.00 C ATOM 59 NZ LYS A 4 1.623 6.899 6.892 1.00 0.00 N ATOM 0 H LYS A 4 5.535 3.252 1.595 1.00 0.00 H new ATOM 0 HA LYS A 4 4.065 2.465 4.091 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.268 4.775 4.281 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.290 5.305 2.927 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.206 4.759 4.212 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.178 4.215 5.565 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.806 6.376 6.171 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.819 6.955 4.517 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.788 7.945 5.032 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.106 6.337 4.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.679 7.281 7.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.684 5.918 7.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.345 7.477 7.368 1.00 0.00 H new ATOM 73 N LEU A 5 1.879 2.714 2.850 1.00 0.00 N ATOM 74 CA LEU A 5 0.663 2.578 1.994 1.00 0.00 C ATOM 75 C LEU A 5 -0.579 2.922 2.818 1.00 0.00 C ATOM 76 O LEU A 5 -0.680 2.568 3.978 1.00 0.00 O ATOM 77 CB LEU A 5 0.623 1.111 1.551 1.00 0.00 C ATOM 78 CG LEU A 5 -0.078 1.001 0.181 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.786 0.188 -0.791 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.435 0.309 0.351 1.00 0.00 C ATOM 0 H LEU A 5 1.726 2.540 3.843 1.00 0.00 H new ATOM 0 HA LEU A 5 0.688 3.248 1.134 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.636 0.713 1.485 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.093 0.512 2.291 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.224 2.004 -0.221 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.281 0.117 -1.754 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.749 0.681 -0.921 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.943 -0.813 -0.389 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.928 0.232 -0.618 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.285 -0.689 0.762 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.058 0.891 1.030 1.00 0.00 H new ATOM 92 N ILE A 6 -1.518 3.614 2.231 1.00 0.00 N ATOM 93 CA ILE A 6 -2.753 3.992 2.977 1.00 0.00 C ATOM 94 C ILE A 6 -3.953 3.207 2.438 1.00 0.00 C ATOM 95 O ILE A 6 -4.173 3.133 1.243 1.00 0.00 O ATOM 96 CB ILE A 6 -2.907 5.495 2.723 1.00 0.00 C ATOM 97 CG1 ILE A 6 -1.706 6.232 3.341 1.00 0.00 C ATOM 98 CG2 ILE A 6 -4.214 6.011 3.344 1.00 0.00 C ATOM 99 CD1 ILE A 6 -1.683 6.038 4.863 1.00 0.00 C ATOM 0 H ILE A 6 -1.483 3.935 1.263 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.695 3.767 4.042 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.940 5.679 1.649 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.779 5.858 2.907 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.763 7.295 3.105 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.309 7.080 3.155 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.060 5.487 2.899 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.201 5.832 4.419 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.827 6.566 5.284 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.602 6.435 5.294 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.603 4.976 5.093 1.00 0.00 H new ATOM 111 N ILE A 7 -4.725 2.620 3.316 1.00 0.00 N ATOM 112 CA ILE A 7 -5.913 1.834 2.870 1.00 0.00 C ATOM 113 C ILE A 7 -7.114 2.764 2.675 1.00 0.00 C ATOM 114 O ILE A 7 -7.660 3.294 3.625 1.00 0.00 O ATOM 115 CB ILE A 7 -6.182 0.834 4.000 1.00 0.00 C ATOM 116 CG1 ILE A 7 -4.950 -0.053 4.209 1.00 0.00 C ATOM 117 CG2 ILE A 7 -7.378 -0.047 3.631 1.00 0.00 C ATOM 118 CD1 ILE A 7 -5.068 -0.781 5.550 1.00 0.00 C ATOM 0 H ILE A 7 -4.583 2.652 4.326 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.742 1.330 1.919 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.398 1.381 4.918 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -4.867 -0.775 3.397 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.044 0.553 4.191 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.568 -0.758 4.435 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.259 0.578 3.483 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -7.160 -0.590 2.711 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.192 -1.412 5.700 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.131 -0.050 6.356 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.965 -1.400 5.550 1.00 0.00 H new ATOM 130 N ASN A 8 -7.528 2.961 1.450 1.00 0.00 N ATOM 131 CA ASN A 8 -8.696 3.852 1.182 1.00 0.00 C ATOM 132 C ASN A 8 -9.942 3.008 0.909 1.00 0.00 C ATOM 133 O ASN A 8 -10.618 3.184 -0.088 1.00 0.00 O ATOM 134 CB ASN A 8 -8.305 4.659 -0.059 1.00 0.00 C ATOM 135 CG ASN A 8 -7.368 5.806 0.338 1.00 0.00 C ATOM 136 OD1 ASN A 8 -6.899 5.872 1.458 1.00 0.00 O ATOM 137 ND2 ASN A 8 -7.073 6.721 -0.545 1.00 0.00 N ATOM 0 H ASN A 8 -7.106 2.542 0.621 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.929 4.500 2.027 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.814 4.011 -0.785 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.198 5.057 -0.541 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.450 7.489 -0.295 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.465 6.668 -1.485 1.00 0.00 H new ATOM 144 N GLY A 9 -10.246 2.091 1.791 1.00 0.00 N ATOM 145 CA GLY A 9 -11.445 1.224 1.598 1.00 0.00 C ATOM 146 C GLY A 9 -12.691 1.958 2.093 1.00 0.00 C ATOM 147 O GLY A 9 -12.651 2.675 3.075 1.00 0.00 O ATOM 0 H GLY A 9 -9.712 1.905 2.640 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.556 0.968 0.544 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.321 0.288 2.142 1.00 0.00 H new ATOM 151 N LYS A 10 -13.798 1.787 1.414 1.00 0.00 N ATOM 152 CA LYS A 10 -15.058 2.474 1.830 1.00 0.00 C ATOM 153 C LYS A 10 -15.412 2.129 3.281 1.00 0.00 C ATOM 154 O LYS A 10 -15.971 2.936 4.000 1.00 0.00 O ATOM 155 CB LYS A 10 -16.137 1.949 0.878 1.00 0.00 C ATOM 156 CG LYS A 10 -15.777 2.329 -0.560 1.00 0.00 C ATOM 157 CD LYS A 10 -17.047 2.365 -1.414 1.00 0.00 C ATOM 158 CE LYS A 10 -16.936 3.487 -2.450 1.00 0.00 C ATOM 159 NZ LYS A 10 -17.700 2.997 -3.631 1.00 0.00 N ATOM 0 H LYS A 10 -13.883 1.198 0.586 1.00 0.00 H new ATOM 0 HA LYS A 10 -14.961 3.559 1.781 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.222 0.866 0.969 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -17.107 2.368 1.144 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -15.287 3.302 -0.578 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -15.070 1.608 -0.971 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -17.189 1.407 -1.914 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -17.919 2.526 -0.780 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -17.353 4.419 -2.069 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -15.896 3.685 -2.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -17.670 3.713 -4.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -17.276 2.112 -3.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -18.688 2.823 -3.357 1.00 0.00 H new ATOM 173 N THR A 11 -15.094 0.934 3.711 1.00 0.00 N ATOM 174 CA THR A 11 -15.413 0.528 5.114 1.00 0.00 C ATOM 175 C THR A 11 -14.128 0.256 5.905 1.00 0.00 C ATOM 176 O THR A 11 -14.103 0.373 7.116 1.00 0.00 O ATOM 177 CB THR A 11 -16.236 -0.754 4.976 1.00 0.00 C ATOM 178 OG1 THR A 11 -17.234 -0.568 3.983 1.00 0.00 O ATOM 179 CG2 THR A 11 -16.899 -1.085 6.314 1.00 0.00 C ATOM 0 H THR A 11 -14.627 0.221 3.151 1.00 0.00 H new ATOM 0 HA THR A 11 -15.952 1.308 5.652 1.00 0.00 H new ATOM 0 HB THR A 11 -15.582 -1.576 4.686 1.00 0.00 H new ATOM 0 HG1 THR A 11 -17.762 -1.389 3.892 1.00 0.00 H new ATOM 0 HG21 THR A 11 -17.485 -1.999 6.214 1.00 0.00 H new ATOM 0 HG22 THR A 11 -16.132 -1.228 7.075 1.00 0.00 H new ATOM 0 HG23 THR A 11 -17.554 -0.265 6.608 1.00 0.00 H new ATOM 187 N LEU A 12 -13.065 -0.109 5.232 1.00 0.00 N ATOM 188 CA LEU A 12 -11.783 -0.393 5.945 1.00 0.00 C ATOM 189 C LEU A 12 -10.726 0.654 5.582 1.00 0.00 C ATOM 190 O LEU A 12 -10.682 1.143 4.469 1.00 0.00 O ATOM 191 CB LEU A 12 -11.356 -1.778 5.454 1.00 0.00 C ATOM 192 CG LEU A 12 -12.413 -2.811 5.852 1.00 0.00 C ATOM 193 CD1 LEU A 12 -12.397 -3.968 4.852 1.00 0.00 C ATOM 194 CD2 LEU A 12 -12.101 -3.344 7.252 1.00 0.00 C ATOM 0 H LEU A 12 -13.030 -0.222 4.219 1.00 0.00 H new ATOM 0 HA LEU A 12 -11.899 -0.360 7.028 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.231 -1.769 4.371 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.391 -2.046 5.884 1.00 0.00 H new ATOM 0 HG LEU A 12 -13.398 -2.343 5.851 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -13.150 -4.704 5.135 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -12.617 -3.589 3.854 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -11.413 -4.437 4.853 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -12.853 -4.080 7.537 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -11.117 -3.812 7.252 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -12.111 -2.520 7.966 1.00 0.00 H new ATOM 206 N LYS A 13 -9.874 0.997 6.516 1.00 0.00 N ATOM 207 CA LYS A 13 -8.813 2.011 6.237 1.00 0.00 C ATOM 208 C LYS A 13 -7.634 1.819 7.197 1.00 0.00 C ATOM 209 O LYS A 13 -7.586 0.863 7.948 1.00 0.00 O ATOM 210 CB LYS A 13 -9.484 3.364 6.477 1.00 0.00 C ATOM 211 CG LYS A 13 -10.315 3.748 5.252 1.00 0.00 C ATOM 212 CD LYS A 13 -10.583 5.254 5.267 1.00 0.00 C ATOM 213 CE LYS A 13 -11.893 5.548 4.534 1.00 0.00 C ATOM 214 NZ LYS A 13 -11.915 7.028 4.364 1.00 0.00 N ATOM 0 H LYS A 13 -9.868 0.617 7.462 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.417 1.927 5.225 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.121 3.314 7.360 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.729 4.126 6.671 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.786 3.471 4.340 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.257 3.200 5.253 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.641 5.613 6.294 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.760 5.785 4.789 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.929 5.039 3.571 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -12.753 5.204 5.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -12.785 7.308 3.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.887 7.485 5.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.088 7.326 3.807 1.00 0.00 H new ATOM 228 N GLY A 14 -6.687 2.723 7.176 1.00 0.00 N ATOM 229 CA GLY A 14 -5.510 2.602 8.085 1.00 0.00 C ATOM 230 C GLY A 14 -4.219 2.780 7.283 1.00 0.00 C ATOM 231 O GLY A 14 -4.224 2.743 6.067 1.00 0.00 O ATOM 0 H GLY A 14 -6.680 3.541 6.567 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.567 3.354 8.872 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.514 1.628 8.574 1.00 0.00 H new ATOM 235 N GLU A 15 -3.115 2.972 7.959 1.00 0.00 N ATOM 236 CA GLU A 15 -1.813 3.154 7.247 1.00 0.00 C ATOM 237 C GLU A 15 -0.936 1.914 7.438 1.00 0.00 C ATOM 238 O GLU A 15 -1.156 1.128 8.341 1.00 0.00 O ATOM 239 CB GLU A 15 -1.158 4.375 7.904 1.00 0.00 C ATOM 240 CG GLU A 15 -2.088 5.595 7.800 1.00 0.00 C ATOM 241 CD GLU A 15 -2.647 5.941 9.184 1.00 0.00 C ATOM 242 OE1 GLU A 15 -3.273 5.080 9.780 1.00 0.00 O ATOM 243 OE2 GLU A 15 -2.439 7.060 9.622 1.00 0.00 O ATOM 0 H GLU A 15 -3.059 3.011 8.977 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.948 3.295 6.175 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.941 4.162 8.951 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.206 4.591 7.419 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.542 6.447 7.395 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.905 5.383 7.110 1.00 0.00 H new ATOM 250 N THR A 16 0.055 1.732 6.599 1.00 0.00 N ATOM 251 CA THR A 16 0.944 0.536 6.742 1.00 0.00 C ATOM 252 C THR A 16 2.288 0.768 6.044 1.00 0.00 C ATOM 253 O THR A 16 2.369 1.459 5.049 1.00 0.00 O ATOM 254 CB THR A 16 0.183 -0.616 6.074 1.00 0.00 C ATOM 255 OG1 THR A 16 0.967 -1.799 6.145 1.00 0.00 O ATOM 256 CG2 THR A 16 -0.104 -0.282 4.606 1.00 0.00 C ATOM 0 H THR A 16 0.286 2.356 5.826 1.00 0.00 H new ATOM 0 HA THR A 16 1.169 0.325 7.787 1.00 0.00 H new ATOM 0 HB THR A 16 -0.763 -0.766 6.593 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.483 -2.538 5.721 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.645 -1.108 4.144 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.708 0.623 4.550 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.836 -0.123 4.078 1.00 0.00 H new ATOM 264 N THR A 17 3.339 0.183 6.560 1.00 0.00 N ATOM 265 CA THR A 17 4.685 0.350 5.933 1.00 0.00 C ATOM 266 C THR A 17 5.417 -0.991 5.907 1.00 0.00 C ATOM 267 O THR A 17 5.112 -1.885 6.674 1.00 0.00 O ATOM 268 CB THR A 17 5.434 1.337 6.826 1.00 0.00 C ATOM 269 OG1 THR A 17 5.339 0.916 8.180 1.00 0.00 O ATOM 270 CG2 THR A 17 4.828 2.732 6.679 1.00 0.00 C ATOM 0 H THR A 17 3.322 -0.406 7.393 1.00 0.00 H new ATOM 0 HA THR A 17 4.614 0.707 4.906 1.00 0.00 H new ATOM 0 HB THR A 17 6.482 1.369 6.527 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.821 1.548 8.754 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.366 3.432 7.318 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.906 3.055 5.641 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.779 2.706 6.973 1.00 0.00 H new ATOM 278 N THR A 18 6.382 -1.136 5.035 1.00 0.00 N ATOM 279 CA THR A 18 7.135 -2.413 4.959 1.00 0.00 C ATOM 280 C THR A 18 8.621 -2.116 4.674 1.00 0.00 C ATOM 281 O THR A 18 8.979 -1.032 4.255 1.00 0.00 O ATOM 282 CB THR A 18 6.426 -3.203 3.822 1.00 0.00 C ATOM 283 OG1 THR A 18 5.712 -4.287 4.399 1.00 0.00 O ATOM 284 CG2 THR A 18 7.421 -3.760 2.798 1.00 0.00 C ATOM 0 H THR A 18 6.678 -0.419 4.372 1.00 0.00 H new ATOM 0 HA THR A 18 7.134 -2.994 5.881 1.00 0.00 H new ATOM 0 HB THR A 18 5.758 -2.517 3.302 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.296 -3.996 5.237 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.880 -4.304 2.023 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.975 -2.938 2.345 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.117 -4.435 3.297 1.00 0.00 H new ATOM 292 N GLU A 19 9.472 -3.085 4.888 1.00 0.00 N ATOM 293 CA GLU A 19 10.927 -2.891 4.621 1.00 0.00 C ATOM 294 C GLU A 19 11.398 -3.933 3.605 1.00 0.00 C ATOM 295 O GLU A 19 11.356 -5.122 3.863 1.00 0.00 O ATOM 296 CB GLU A 19 11.615 -3.102 5.970 1.00 0.00 C ATOM 297 CG GLU A 19 13.120 -2.869 5.817 1.00 0.00 C ATOM 298 CD GLU A 19 13.881 -3.817 6.745 1.00 0.00 C ATOM 299 OE1 GLU A 19 13.418 -4.028 7.854 1.00 0.00 O ATOM 300 OE2 GLU A 19 14.914 -4.317 6.331 1.00 0.00 O ATOM 0 H GLU A 19 9.219 -4.009 5.239 1.00 0.00 H new ATOM 0 HA GLU A 19 11.152 -1.907 4.209 1.00 0.00 H new ATOM 0 HB2 GLU A 19 11.204 -2.417 6.711 1.00 0.00 H new ATOM 0 HB3 GLU A 19 11.428 -4.113 6.332 1.00 0.00 H new ATOM 0 HG2 GLU A 19 13.421 -3.036 4.783 1.00 0.00 H new ATOM 0 HG3 GLU A 19 13.365 -1.834 6.057 1.00 0.00 H new ATOM 307 N ALA A 20 11.830 -3.499 2.449 1.00 0.00 N ATOM 308 CA ALA A 20 12.288 -4.468 1.408 1.00 0.00 C ATOM 309 C ALA A 20 13.345 -3.834 0.502 1.00 0.00 C ATOM 310 O ALA A 20 13.688 -2.676 0.646 1.00 0.00 O ATOM 311 CB ALA A 20 11.028 -4.795 0.608 1.00 0.00 C ATOM 0 H ALA A 20 11.885 -2.516 2.181 1.00 0.00 H new ATOM 0 HA ALA A 20 12.748 -5.354 1.846 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.273 -5.504 -0.183 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.280 -5.233 1.269 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.631 -3.882 0.166 1.00 0.00 H new ATOM 317 N VAL A 21 13.861 -4.593 -0.433 1.00 0.00 N ATOM 318 CA VAL A 21 14.902 -4.052 -1.364 1.00 0.00 C ATOM 319 C VAL A 21 14.366 -2.826 -2.114 1.00 0.00 C ATOM 320 O VAL A 21 15.077 -1.864 -2.336 1.00 0.00 O ATOM 321 CB VAL A 21 15.204 -5.195 -2.344 1.00 0.00 C ATOM 322 CG1 VAL A 21 15.736 -6.403 -1.571 1.00 0.00 C ATOM 323 CG2 VAL A 21 13.927 -5.597 -3.097 1.00 0.00 C ATOM 0 H VAL A 21 13.606 -5.568 -0.593 1.00 0.00 H new ATOM 0 HA VAL A 21 15.796 -3.729 -0.831 1.00 0.00 H new ATOM 0 HB VAL A 21 15.952 -4.858 -3.062 1.00 0.00 H new ATOM 0 HG11 VAL A 21 15.950 -7.214 -2.267 1.00 0.00 H new ATOM 0 HG12 VAL A 21 16.649 -6.125 -1.045 1.00 0.00 H new ATOM 0 HG13 VAL A 21 14.988 -6.732 -0.850 1.00 0.00 H new ATOM 0 HG21 VAL A 21 14.153 -6.408 -3.789 1.00 0.00 H new ATOM 0 HG22 VAL A 21 13.173 -5.928 -2.383 1.00 0.00 H new ATOM 0 HG23 VAL A 21 13.548 -4.740 -3.654 1.00 0.00 H new ATOM 333 N ASP A 22 13.118 -2.861 -2.501 1.00 0.00 N ATOM 334 CA ASP A 22 12.521 -1.707 -3.236 1.00 0.00 C ATOM 335 C ASP A 22 11.002 -1.702 -3.044 1.00 0.00 C ATOM 336 O ASP A 22 10.419 -2.686 -2.628 1.00 0.00 O ATOM 337 CB ASP A 22 12.882 -1.946 -4.705 1.00 0.00 C ATOM 338 CG ASP A 22 12.324 -0.809 -5.566 1.00 0.00 C ATOM 339 OD1 ASP A 22 12.559 0.338 -5.222 1.00 0.00 O ATOM 340 OD2 ASP A 22 11.672 -1.105 -6.553 1.00 0.00 O ATOM 0 H ASP A 22 12.484 -3.643 -2.339 1.00 0.00 H new ATOM 0 HA ASP A 22 12.891 -0.745 -2.881 1.00 0.00 H new ATOM 0 HB2 ASP A 22 13.965 -2.003 -4.819 1.00 0.00 H new ATOM 0 HB3 ASP A 22 12.475 -2.901 -5.039 1.00 0.00 H new ATOM 345 N ALA A 23 10.359 -0.603 -3.346 1.00 0.00 N ATOM 346 CA ALA A 23 8.873 -0.531 -3.182 1.00 0.00 C ATOM 347 C ALA A 23 8.188 -1.586 -4.059 1.00 0.00 C ATOM 348 O ALA A 23 7.081 -2.007 -3.780 1.00 0.00 O ATOM 349 CB ALA A 23 8.482 0.879 -3.631 1.00 0.00 C ATOM 0 H ALA A 23 10.797 0.248 -3.699 1.00 0.00 H new ATOM 0 HA ALA A 23 8.567 -0.726 -2.154 1.00 0.00 H new ATOM 0 HB1 ALA A 23 7.403 1.004 -3.538 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.988 1.614 -3.005 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.776 1.024 -4.671 1.00 0.00 H new ATOM 355 N ALA A 24 8.838 -2.018 -5.113 1.00 0.00 N ATOM 356 CA ALA A 24 8.225 -3.051 -6.006 1.00 0.00 C ATOM 357 C ALA A 24 7.949 -4.332 -5.214 1.00 0.00 C ATOM 358 O ALA A 24 6.888 -4.919 -5.317 1.00 0.00 O ATOM 359 CB ALA A 24 9.264 -3.311 -7.099 1.00 0.00 C ATOM 0 H ALA A 24 9.766 -1.700 -5.393 1.00 0.00 H new ATOM 0 HA ALA A 24 7.274 -2.720 -6.424 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.883 -4.060 -7.793 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.464 -2.385 -7.639 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.187 -3.673 -6.645 1.00 0.00 H new ATOM 365 N THR A 25 8.896 -4.763 -4.419 1.00 0.00 N ATOM 366 CA THR A 25 8.696 -6.002 -3.608 1.00 0.00 C ATOM 367 C THR A 25 7.775 -5.699 -2.421 1.00 0.00 C ATOM 368 O THR A 25 6.888 -6.471 -2.105 1.00 0.00 O ATOM 369 CB THR A 25 10.105 -6.402 -3.133 1.00 0.00 C ATOM 370 OG1 THR A 25 10.848 -6.898 -4.238 1.00 0.00 O ATOM 371 CG2 THR A 25 10.023 -7.488 -2.049 1.00 0.00 C ATOM 0 H THR A 25 9.801 -4.309 -4.297 1.00 0.00 H new ATOM 0 HA THR A 25 8.226 -6.806 -4.174 1.00 0.00 H new ATOM 0 HB THR A 25 10.596 -5.524 -2.713 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.746 -7.152 -3.940 1.00 0.00 H new ATOM 0 HG21 THR A 25 11.029 -7.757 -1.727 1.00 0.00 H new ATOM 0 HG22 THR A 25 9.458 -7.110 -1.197 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.524 -8.369 -2.453 1.00 0.00 H new ATOM 379 N ALA A 26 7.987 -4.591 -1.755 1.00 0.00 N ATOM 380 CA ALA A 26 7.128 -4.253 -0.581 1.00 0.00 C ATOM 381 C ALA A 26 5.669 -4.141 -1.016 1.00 0.00 C ATOM 382 O ALA A 26 4.848 -4.952 -0.649 1.00 0.00 O ATOM 383 CB ALA A 26 7.629 -2.904 -0.060 1.00 0.00 C ATOM 0 H ALA A 26 8.714 -3.910 -1.973 1.00 0.00 H new ATOM 0 HA ALA A 26 7.184 -5.022 0.190 1.00 0.00 H new ATOM 0 HB1 ALA A 26 7.035 -2.604 0.803 1.00 0.00 H new ATOM 0 HB2 ALA A 26 8.675 -2.993 0.232 1.00 0.00 H new ATOM 0 HB3 ALA A 26 7.534 -2.153 -0.844 1.00 0.00 H new ATOM 389 N GLU A 27 5.347 -3.138 -1.803 1.00 0.00 N ATOM 390 CA GLU A 27 3.932 -2.942 -2.283 1.00 0.00 C ATOM 391 C GLU A 27 3.300 -4.276 -2.716 1.00 0.00 C ATOM 392 O GLU A 27 2.110 -4.488 -2.577 1.00 0.00 O ATOM 393 CB GLU A 27 4.055 -1.988 -3.478 1.00 0.00 C ATOM 394 CG GLU A 27 2.669 -1.679 -4.053 1.00 0.00 C ATOM 395 CD GLU A 27 2.782 -1.410 -5.556 1.00 0.00 C ATOM 396 OE1 GLU A 27 3.641 -2.009 -6.184 1.00 0.00 O ATOM 397 OE2 GLU A 27 2.006 -0.612 -6.054 1.00 0.00 O ATOM 0 H GLU A 27 6.009 -2.438 -2.138 1.00 0.00 H new ATOM 0 HA GLU A 27 3.288 -2.545 -1.498 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.542 -1.064 -3.166 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.684 -2.436 -4.247 1.00 0.00 H new ATOM 0 HG2 GLU A 27 1.995 -2.517 -3.873 1.00 0.00 H new ATOM 0 HG3 GLU A 27 2.241 -0.812 -3.550 1.00 0.00 H new ATOM 404 N LYS A 28 4.106 -5.177 -3.207 1.00 0.00 N ATOM 405 CA LYS A 28 3.588 -6.518 -3.620 1.00 0.00 C ATOM 406 C LYS A 28 3.058 -7.231 -2.363 1.00 0.00 C ATOM 407 O LYS A 28 1.961 -7.757 -2.350 1.00 0.00 O ATOM 408 CB LYS A 28 4.818 -7.204 -4.287 1.00 0.00 C ATOM 409 CG LYS A 28 4.978 -8.686 -3.910 1.00 0.00 C ATOM 410 CD LYS A 28 6.404 -9.129 -4.250 1.00 0.00 C ATOM 411 CE LYS A 28 6.683 -10.492 -3.614 1.00 0.00 C ATOM 412 NZ LYS A 28 8.005 -10.908 -4.163 1.00 0.00 N ATOM 0 H LYS A 28 5.108 -5.043 -3.342 1.00 0.00 H new ATOM 0 HA LYS A 28 2.753 -6.511 -4.321 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.726 -7.121 -5.370 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.722 -6.666 -4.002 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.781 -8.829 -2.847 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.254 -9.294 -4.453 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.529 -9.188 -5.331 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.121 -8.393 -3.886 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.711 -10.422 -2.527 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.906 -11.213 -3.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.266 -11.836 -3.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.946 -10.972 -5.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.726 -10.206 -3.900 1.00 0.00 H new ATOM 426 N VAL A 29 3.823 -7.213 -1.303 1.00 0.00 N ATOM 427 CA VAL A 29 3.369 -7.845 -0.028 1.00 0.00 C ATOM 428 C VAL A 29 2.219 -7.010 0.541 1.00 0.00 C ATOM 429 O VAL A 29 1.308 -7.532 1.156 1.00 0.00 O ATOM 430 CB VAL A 29 4.609 -7.815 0.893 1.00 0.00 C ATOM 431 CG1 VAL A 29 4.209 -7.961 2.372 1.00 0.00 C ATOM 432 CG2 VAL A 29 5.544 -8.965 0.511 1.00 0.00 C ATOM 0 H VAL A 29 4.748 -6.785 -1.265 1.00 0.00 H new ATOM 0 HA VAL A 29 3.002 -8.865 -0.146 1.00 0.00 H new ATOM 0 HB VAL A 29 5.110 -6.855 0.765 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.103 -7.936 2.995 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.548 -7.141 2.653 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.692 -8.909 2.517 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.422 -8.950 1.157 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.021 -9.914 0.631 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.856 -8.851 -0.527 1.00 0.00 H new ATOM 442 N LEU A 30 2.260 -5.717 0.346 1.00 0.00 N ATOM 443 CA LEU A 30 1.169 -4.856 0.880 1.00 0.00 C ATOM 444 C LEU A 30 -0.119 -5.208 0.143 1.00 0.00 C ATOM 445 O LEU A 30 -1.190 -5.213 0.711 1.00 0.00 O ATOM 446 CB LEU A 30 1.603 -3.407 0.595 1.00 0.00 C ATOM 447 CG LEU A 30 2.717 -2.896 1.560 1.00 0.00 C ATOM 448 CD1 LEU A 30 2.101 -2.220 2.779 1.00 0.00 C ATOM 449 CD2 LEU A 30 3.648 -4.008 2.064 1.00 0.00 C ATOM 0 H LEU A 30 2.998 -5.225 -0.157 1.00 0.00 H new ATOM 0 HA LEU A 30 0.992 -4.993 1.947 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.962 -3.338 -0.432 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.735 -2.753 0.674 1.00 0.00 H new ATOM 0 HG LEU A 30 3.308 -2.194 0.972 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.894 -1.870 3.440 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.496 -1.372 2.458 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.472 -2.933 3.312 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.398 -3.581 2.730 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.065 -4.753 2.605 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.143 -4.480 1.216 1.00 0.00 H new ATOM 461 N LYS A 31 -0.005 -5.554 -1.116 1.00 0.00 N ATOM 462 CA LYS A 31 -1.211 -5.965 -1.899 1.00 0.00 C ATOM 463 C LYS A 31 -1.812 -7.200 -1.236 1.00 0.00 C ATOM 464 O LYS A 31 -3.006 -7.306 -1.039 1.00 0.00 O ATOM 465 CB LYS A 31 -0.682 -6.342 -3.285 1.00 0.00 C ATOM 466 CG LYS A 31 -1.784 -6.143 -4.332 1.00 0.00 C ATOM 467 CD LYS A 31 -2.811 -7.281 -4.235 1.00 0.00 C ATOM 468 CE LYS A 31 -2.114 -8.633 -4.439 1.00 0.00 C ATOM 469 NZ LYS A 31 -2.876 -9.310 -5.526 1.00 0.00 N ATOM 0 H LYS A 31 0.873 -5.569 -1.636 1.00 0.00 H new ATOM 0 HA LYS A 31 -1.969 -5.184 -1.952 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.184 -5.728 -3.533 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.348 -7.380 -3.287 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.276 -5.183 -4.176 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.348 -6.119 -5.331 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.301 -7.258 -3.262 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.589 -7.146 -4.987 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.069 -8.498 -4.717 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.127 -9.224 -3.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.454 -10.241 -5.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.866 -9.433 -5.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.841 -8.730 -6.388 1.00 0.00 H new ATOM 483 N GLN A 32 -0.963 -8.127 -0.873 1.00 0.00 N ATOM 484 CA GLN A 32 -1.438 -9.369 -0.193 1.00 0.00 C ATOM 485 C GLN A 32 -2.218 -8.993 1.071 1.00 0.00 C ATOM 486 O GLN A 32 -3.259 -9.551 1.362 1.00 0.00 O ATOM 487 CB GLN A 32 -0.171 -10.137 0.162 1.00 0.00 C ATOM 488 CG GLN A 32 0.161 -11.123 -0.959 1.00 0.00 C ATOM 489 CD GLN A 32 1.311 -12.030 -0.519 1.00 0.00 C ATOM 490 OE1 GLN A 32 1.154 -12.840 0.374 1.00 0.00 O ATOM 491 NE2 GLN A 32 2.470 -11.928 -1.110 1.00 0.00 N ATOM 0 H GLN A 32 0.045 -8.076 -1.020 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.103 -9.964 -0.819 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.658 -9.444 0.308 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.309 -10.672 1.102 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.716 -11.723 -1.202 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.437 -10.581 -1.864 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.602 -11.249 -1.859 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.243 -12.528 -0.823 1.00 0.00 H new ATOM 500 N TYR A 33 -1.729 -8.021 1.804 1.00 0.00 N ATOM 501 CA TYR A 33 -2.447 -7.564 3.034 1.00 0.00 C ATOM 502 C TYR A 33 -3.820 -7.016 2.626 1.00 0.00 C ATOM 503 O TYR A 33 -4.817 -7.242 3.285 1.00 0.00 O ATOM 504 CB TYR A 33 -1.560 -6.456 3.621 1.00 0.00 C ATOM 505 CG TYR A 33 -2.252 -5.819 4.795 1.00 0.00 C ATOM 506 CD1 TYR A 33 -2.255 -6.472 6.025 1.00 0.00 C ATOM 507 CD2 TYR A 33 -2.900 -4.588 4.647 1.00 0.00 C ATOM 508 CE1 TYR A 33 -2.903 -5.900 7.118 1.00 0.00 C ATOM 509 CE2 TYR A 33 -3.549 -4.010 5.741 1.00 0.00 C ATOM 510 CZ TYR A 33 -3.552 -4.666 6.979 1.00 0.00 C ATOM 511 OH TYR A 33 -4.195 -4.098 8.061 1.00 0.00 O ATOM 0 H TYR A 33 -0.861 -7.524 1.602 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.614 -8.359 3.760 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.602 -6.871 3.933 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.349 -5.705 2.860 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.754 -7.423 6.132 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.899 -4.086 3.691 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -2.905 -6.407 8.071 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -4.048 -3.058 5.632 1.00 0.00 H new ATOM 0 HH TYR A 33 -4.592 -3.243 7.794 1.00 0.00 H new ATOM 521 N ILE A 34 -3.864 -6.309 1.530 1.00 0.00 N ATOM 522 CA ILE A 34 -5.157 -5.744 1.037 1.00 0.00 C ATOM 523 C ILE A 34 -6.076 -6.890 0.597 1.00 0.00 C ATOM 524 O ILE A 34 -7.287 -6.781 0.644 1.00 0.00 O ATOM 525 CB ILE A 34 -4.772 -4.865 -0.161 1.00 0.00 C ATOM 526 CG1 ILE A 34 -3.801 -3.753 0.306 1.00 0.00 C ATOM 527 CG2 ILE A 34 -6.035 -4.271 -0.808 1.00 0.00 C ATOM 528 CD1 ILE A 34 -4.546 -2.598 0.984 1.00 0.00 C ATOM 0 H ILE A 34 -3.054 -6.096 0.949 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.690 -5.174 1.798 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.266 -5.470 -0.914 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.073 -4.173 1.000 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.243 -3.374 -0.550 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.751 -3.649 -1.657 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.683 -5.078 -1.150 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.568 -3.664 -0.076 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.831 -1.838 1.298 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.256 -2.161 0.282 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.082 -2.973 1.856 1.00 0.00 H new ATOM 540 N ASN A 35 -5.500 -7.987 0.169 1.00 0.00 N ATOM 541 CA ASN A 35 -6.322 -9.154 -0.280 1.00 0.00 C ATOM 542 C ASN A 35 -7.231 -9.634 0.856 1.00 0.00 C ATOM 543 O ASN A 35 -8.291 -10.184 0.622 1.00 0.00 O ATOM 544 CB ASN A 35 -5.308 -10.239 -0.649 1.00 0.00 C ATOM 545 CG ASN A 35 -6.012 -11.354 -1.425 1.00 0.00 C ATOM 546 OD1 ASN A 35 -6.722 -11.094 -2.375 1.00 0.00 O ATOM 547 ND2 ASN A 35 -5.844 -12.595 -1.056 1.00 0.00 N ATOM 0 H ASN A 35 -4.491 -8.125 0.111 1.00 0.00 H new ATOM 0 HA ASN A 35 -6.970 -8.900 -1.119 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -4.506 -9.812 -1.252 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -4.848 -10.644 0.253 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -6.309 -13.346 -1.566 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -5.248 -12.813 -0.258 1.00 0.00 H new ATOM 554 N ASP A 36 -6.820 -9.431 2.083 1.00 0.00 N ATOM 555 CA ASP A 36 -7.655 -9.873 3.241 1.00 0.00 C ATOM 556 C ASP A 36 -8.793 -8.878 3.484 1.00 0.00 C ATOM 557 O ASP A 36 -9.952 -9.247 3.516 1.00 0.00 O ATOM 558 CB ASP A 36 -6.700 -9.898 4.436 1.00 0.00 C ATOM 559 CG ASP A 36 -7.229 -10.871 5.491 1.00 0.00 C ATOM 560 OD1 ASP A 36 -7.125 -12.066 5.272 1.00 0.00 O ATOM 561 OD2 ASP A 36 -7.730 -10.403 6.501 1.00 0.00 O ATOM 0 H ASP A 36 -5.941 -8.978 2.332 1.00 0.00 H new ATOM 0 HA ASP A 36 -8.115 -10.846 3.068 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.704 -10.201 4.113 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.607 -8.899 4.862 1.00 0.00 H new ATOM 566 N ASN A 37 -8.469 -7.621 3.654 1.00 0.00 N ATOM 567 CA ASN A 37 -9.531 -6.594 3.895 1.00 0.00 C ATOM 568 C ASN A 37 -10.493 -6.541 2.706 1.00 0.00 C ATOM 569 O ASN A 37 -11.678 -6.313 2.865 1.00 0.00 O ATOM 570 CB ASN A 37 -8.786 -5.264 4.037 1.00 0.00 C ATOM 571 CG ASN A 37 -7.890 -5.308 5.277 1.00 0.00 C ATOM 572 OD1 ASN A 37 -7.386 -6.352 5.640 1.00 0.00 O ATOM 573 ND2 ASN A 37 -7.670 -4.210 5.946 1.00 0.00 N ATOM 0 H ASN A 37 -7.515 -7.260 3.637 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.125 -6.821 4.780 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.185 -5.076 3.148 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -9.499 -4.443 4.120 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.075 -4.228 6.774 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -8.093 -3.334 5.641 1.00 0.00 H new ATOM 580 N GLY A 38 -9.988 -6.752 1.517 1.00 0.00 N ATOM 581 CA GLY A 38 -10.862 -6.718 0.309 1.00 0.00 C ATOM 582 C GLY A 38 -10.953 -5.285 -0.218 1.00 0.00 C ATOM 583 O GLY A 38 -11.974 -4.870 -0.734 1.00 0.00 O ATOM 0 H GLY A 38 -9.004 -6.947 1.332 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -10.460 -7.375 -0.462 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -11.857 -7.089 0.557 1.00 0.00 H new ATOM 587 N ILE A 39 -9.892 -4.529 -0.092 1.00 0.00 N ATOM 588 CA ILE A 39 -9.909 -3.118 -0.586 1.00 0.00 C ATOM 589 C ILE A 39 -8.871 -2.937 -1.698 1.00 0.00 C ATOM 590 O ILE A 39 -7.837 -2.328 -1.500 1.00 0.00 O ATOM 591 CB ILE A 39 -9.553 -2.259 0.636 1.00 0.00 C ATOM 592 CG1 ILE A 39 -10.576 -2.493 1.762 1.00 0.00 C ATOM 593 CG2 ILE A 39 -9.553 -0.777 0.246 1.00 0.00 C ATOM 594 CD1 ILE A 39 -11.990 -2.136 1.284 1.00 0.00 C ATOM 0 H ILE A 39 -9.014 -4.828 0.332 1.00 0.00 H new ATOM 0 HA ILE A 39 -10.875 -2.839 -1.006 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.561 -2.542 0.989 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -10.545 -3.535 2.079 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -10.315 -1.888 2.630 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.300 -0.172 1.116 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.817 -0.608 -0.540 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -10.542 -0.496 -0.116 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -12.701 -2.307 2.092 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -12.021 -1.087 0.990 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -12.254 -2.760 0.430 1.00 0.00 H new ATOM 606 N ASP A 40 -9.142 -3.463 -2.865 1.00 0.00 N ATOM 607 CA ASP A 40 -8.177 -3.326 -3.998 1.00 0.00 C ATOM 608 C ASP A 40 -8.846 -2.616 -5.179 1.00 0.00 C ATOM 609 O ASP A 40 -9.846 -3.073 -5.700 1.00 0.00 O ATOM 610 CB ASP A 40 -7.788 -4.762 -4.374 1.00 0.00 C ATOM 611 CG ASP A 40 -9.038 -5.561 -4.758 1.00 0.00 C ATOM 612 OD1 ASP A 40 -9.830 -5.846 -3.875 1.00 0.00 O ATOM 613 OD2 ASP A 40 -9.180 -5.874 -5.929 1.00 0.00 O ATOM 0 H ASP A 40 -9.992 -3.983 -3.083 1.00 0.00 H new ATOM 0 HA ASP A 40 -7.304 -2.732 -3.726 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -7.084 -4.751 -5.206 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -7.283 -5.242 -3.536 1.00 0.00 H new ATOM 618 N GLY A 41 -8.302 -1.502 -5.601 1.00 0.00 N ATOM 619 CA GLY A 41 -8.905 -0.757 -6.745 1.00 0.00 C ATOM 620 C GLY A 41 -7.819 0.025 -7.487 1.00 0.00 C ATOM 621 O GLY A 41 -7.267 -0.442 -8.465 1.00 0.00 O ATOM 0 H GLY A 41 -7.465 -1.077 -5.201 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -9.394 -1.453 -7.426 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -9.673 -0.074 -6.381 1.00 0.00 H new ATOM 625 N GLU A 42 -7.516 1.216 -7.032 1.00 0.00 N ATOM 626 CA GLU A 42 -6.470 2.039 -7.714 1.00 0.00 C ATOM 627 C GLU A 42 -5.450 2.559 -6.698 1.00 0.00 C ATOM 628 O GLU A 42 -5.786 3.300 -5.793 1.00 0.00 O ATOM 629 CB GLU A 42 -7.237 3.208 -8.348 1.00 0.00 C ATOM 630 CG GLU A 42 -7.255 3.051 -9.872 1.00 0.00 C ATOM 631 CD GLU A 42 -8.586 3.565 -10.424 1.00 0.00 C ATOM 632 OE1 GLU A 42 -9.587 2.900 -10.217 1.00 0.00 O ATOM 633 OE2 GLU A 42 -8.581 4.616 -11.044 1.00 0.00 O ATOM 0 H GLU A 42 -7.948 1.653 -6.218 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.913 1.463 -8.453 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -8.257 3.237 -7.964 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -6.767 4.153 -8.076 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -6.428 3.605 -10.315 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.118 2.004 -10.142 1.00 0.00 H new ATOM 640 N TRP A 43 -4.204 2.181 -6.849 1.00 0.00 N ATOM 641 CA TRP A 43 -3.155 2.658 -5.901 1.00 0.00 C ATOM 642 C TRP A 43 -2.425 3.855 -6.511 1.00 0.00 C ATOM 643 O TRP A 43 -2.575 4.152 -7.682 1.00 0.00 O ATOM 644 CB TRP A 43 -2.166 1.497 -5.741 1.00 0.00 C ATOM 645 CG TRP A 43 -2.766 0.342 -4.996 1.00 0.00 C ATOM 646 CD1 TRP A 43 -4.069 -0.036 -4.996 1.00 0.00 C ATOM 647 CD2 TRP A 43 -2.075 -0.602 -4.138 1.00 0.00 C ATOM 648 NE1 TRP A 43 -4.204 -1.166 -4.215 1.00 0.00 N ATOM 649 CE2 TRP A 43 -3.006 -1.546 -3.656 1.00 0.00 C ATOM 650 CE3 TRP A 43 -0.737 -0.726 -3.741 1.00 0.00 C ATOM 651 CZ2 TRP A 43 -2.624 -2.580 -2.808 1.00 0.00 C ATOM 652 CZ3 TRP A 43 -0.345 -1.764 -2.881 1.00 0.00 C ATOM 653 CH2 TRP A 43 -1.286 -2.689 -2.415 1.00 0.00 C ATOM 0 H TRP A 43 -3.870 1.563 -7.588 1.00 0.00 H new ATOM 0 HA TRP A 43 -3.586 2.960 -4.946 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -1.839 1.162 -6.725 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.279 1.847 -5.213 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -4.869 0.465 -5.521 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -5.085 -1.659 -4.070 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.003 -0.019 -4.099 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -3.355 -3.293 -2.456 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.688 -1.849 -2.578 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -0.980 -3.486 -1.753 1.00 0.00 H new ATOM 664 N THR A 44 -1.617 4.527 -5.735 1.00 0.00 N ATOM 665 CA THR A 44 -0.847 5.689 -6.269 1.00 0.00 C ATOM 666 C THR A 44 0.477 5.810 -5.517 1.00 0.00 C ATOM 667 O THR A 44 0.517 5.766 -4.302 1.00 0.00 O ATOM 668 CB THR A 44 -1.719 6.922 -6.028 1.00 0.00 C ATOM 669 OG1 THR A 44 -1.953 7.074 -4.637 1.00 0.00 O ATOM 670 CG2 THR A 44 -3.054 6.766 -6.760 1.00 0.00 C ATOM 0 H THR A 44 -1.456 4.320 -4.749 1.00 0.00 H new ATOM 0 HA THR A 44 -0.617 5.576 -7.328 1.00 0.00 H new ATOM 0 HB THR A 44 -1.204 7.805 -6.408 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.297 6.546 -4.135 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.670 7.648 -6.584 1.00 0.00 H new ATOM 0 HG22 THR A 44 -2.872 6.658 -7.829 1.00 0.00 H new ATOM 0 HG23 THR A 44 -3.571 5.882 -6.389 1.00 0.00 H new ATOM 678 N TYR A 45 1.559 5.954 -6.234 1.00 0.00 N ATOM 679 CA TYR A 45 2.891 6.069 -5.570 1.00 0.00 C ATOM 680 C TYR A 45 3.298 7.546 -5.458 1.00 0.00 C ATOM 681 O TYR A 45 2.781 8.393 -6.162 1.00 0.00 O ATOM 682 CB TYR A 45 3.856 5.321 -6.494 1.00 0.00 C ATOM 683 CG TYR A 45 5.247 5.331 -5.904 1.00 0.00 C ATOM 684 CD1 TYR A 45 5.462 4.870 -4.598 1.00 0.00 C ATOM 685 CD2 TYR A 45 6.323 5.800 -6.665 1.00 0.00 C ATOM 686 CE1 TYR A 45 6.754 4.880 -4.056 1.00 0.00 C ATOM 687 CE2 TYR A 45 7.614 5.810 -6.124 1.00 0.00 C ATOM 688 CZ TYR A 45 7.830 5.350 -4.820 1.00 0.00 C ATOM 689 OH TYR A 45 9.103 5.359 -4.288 1.00 0.00 O ATOM 0 H TYR A 45 1.579 5.997 -7.253 1.00 0.00 H new ATOM 0 HA TYR A 45 2.888 5.659 -4.560 1.00 0.00 H new ATOM 0 HB2 TYR A 45 3.518 4.294 -6.632 1.00 0.00 H new ATOM 0 HB3 TYR A 45 3.866 5.789 -7.479 1.00 0.00 H new ATOM 0 HD1 TYR A 45 4.632 4.507 -4.010 1.00 0.00 H new ATOM 0 HD2 TYR A 45 6.157 6.155 -7.671 1.00 0.00 H new ATOM 0 HE1 TYR A 45 6.920 4.525 -3.049 1.00 0.00 H new ATOM 0 HE2 TYR A 45 8.443 6.173 -6.713 1.00 0.00 H new ATOM 0 HH TYR A 45 9.732 5.715 -4.950 1.00 0.00 H new ATOM 699 N ASP A 46 4.228 7.854 -4.589 1.00 0.00 N ATOM 700 CA ASP A 46 4.685 9.271 -4.440 1.00 0.00 C ATOM 701 C ASP A 46 6.162 9.304 -4.025 1.00 0.00 C ATOM 702 O ASP A 46 6.582 8.581 -3.139 1.00 0.00 O ATOM 703 CB ASP A 46 3.783 9.885 -3.358 1.00 0.00 C ATOM 704 CG ASP A 46 4.006 9.186 -2.013 1.00 0.00 C ATOM 705 OD1 ASP A 46 4.220 7.986 -2.017 1.00 0.00 O ATOM 706 OD2 ASP A 46 3.956 9.866 -1.001 1.00 0.00 O ATOM 0 H ASP A 46 4.692 7.184 -3.975 1.00 0.00 H new ATOM 0 HA ASP A 46 4.610 9.831 -5.372 1.00 0.00 H new ATOM 0 HB2 ASP A 46 3.995 10.950 -3.261 1.00 0.00 H new ATOM 0 HB3 ASP A 46 2.738 9.794 -3.653 1.00 0.00 H new ATOM 711 N ASP A 47 6.948 10.129 -4.670 1.00 0.00 N ATOM 712 CA ASP A 47 8.404 10.209 -4.333 1.00 0.00 C ATOM 713 C ASP A 47 8.654 11.091 -3.100 1.00 0.00 C ATOM 714 O ASP A 47 9.789 11.314 -2.722 1.00 0.00 O ATOM 715 CB ASP A 47 9.060 10.825 -5.570 1.00 0.00 C ATOM 716 CG ASP A 47 10.579 10.846 -5.386 1.00 0.00 C ATOM 717 OD1 ASP A 47 11.139 9.795 -5.122 1.00 0.00 O ATOM 718 OD2 ASP A 47 11.156 11.914 -5.512 1.00 0.00 O ATOM 0 H ASP A 47 6.644 10.753 -5.418 1.00 0.00 H new ATOM 0 HA ASP A 47 8.809 9.228 -4.087 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.799 10.249 -6.458 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.688 11.838 -5.726 1.00 0.00 H new ATOM 723 N ALA A 48 7.617 11.590 -2.464 1.00 0.00 N ATOM 724 CA ALA A 48 7.824 12.447 -1.252 1.00 0.00 C ATOM 725 C ALA A 48 8.552 11.644 -0.169 1.00 0.00 C ATOM 726 O ALA A 48 9.553 12.074 0.373 1.00 0.00 O ATOM 727 CB ALA A 48 6.420 12.832 -0.781 1.00 0.00 C ATOM 0 H ALA A 48 6.644 11.442 -2.730 1.00 0.00 H new ATOM 0 HA ALA A 48 8.429 13.328 -1.467 1.00 0.00 H new ATOM 0 HB1 ALA A 48 6.494 13.462 0.106 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.908 13.379 -1.573 1.00 0.00 H new ATOM 0 HB3 ALA A 48 5.857 11.930 -0.540 1.00 0.00 H new ATOM 733 N THR A 49 8.055 10.475 0.133 1.00 0.00 N ATOM 734 CA THR A 49 8.702 9.612 1.165 1.00 0.00 C ATOM 735 C THR A 49 8.412 8.140 0.850 1.00 0.00 C ATOM 736 O THR A 49 8.301 7.311 1.731 1.00 0.00 O ATOM 737 CB THR A 49 8.066 10.028 2.497 1.00 0.00 C ATOM 738 OG1 THR A 49 8.602 9.230 3.543 1.00 0.00 O ATOM 739 CG2 THR A 49 6.547 9.841 2.440 1.00 0.00 C ATOM 0 H THR A 49 7.220 10.076 -0.295 1.00 0.00 H new ATOM 0 HA THR A 49 9.785 9.728 1.194 1.00 0.00 H new ATOM 0 HB THR A 49 8.286 11.079 2.684 1.00 0.00 H new ATOM 0 HG1 THR A 49 8.697 8.305 3.233 1.00 0.00 H new ATOM 0 HG21 THR A 49 6.108 10.140 3.392 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.134 10.457 1.641 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.316 8.793 2.247 1.00 0.00 H new ATOM 747 N LYS A 50 8.291 7.823 -0.414 1.00 0.00 N ATOM 748 CA LYS A 50 8.008 6.414 -0.840 1.00 0.00 C ATOM 749 C LYS A 50 6.728 5.888 -0.180 1.00 0.00 C ATOM 750 O LYS A 50 6.732 4.858 0.468 1.00 0.00 O ATOM 751 CB LYS A 50 9.224 5.578 -0.408 1.00 0.00 C ATOM 752 CG LYS A 50 10.513 6.199 -0.961 1.00 0.00 C ATOM 753 CD LYS A 50 11.731 5.439 -0.418 1.00 0.00 C ATOM 754 CE LYS A 50 12.305 4.532 -1.510 1.00 0.00 C ATOM 755 NZ LYS A 50 13.266 5.389 -2.257 1.00 0.00 N ATOM 0 H LYS A 50 8.377 8.489 -1.182 1.00 0.00 H new ATOM 0 HA LYS A 50 7.851 6.356 -1.917 1.00 0.00 H new ATOM 0 HB2 LYS A 50 9.273 5.528 0.680 1.00 0.00 H new ATOM 0 HB3 LYS A 50 9.119 4.555 -0.770 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.507 6.163 -2.050 1.00 0.00 H new ATOM 0 HG3 LYS A 50 10.572 7.250 -0.677 1.00 0.00 H new ATOM 0 HD2 LYS A 50 12.491 6.144 -0.082 1.00 0.00 H new ATOM 0 HD3 LYS A 50 11.443 4.843 0.448 1.00 0.00 H new ATOM 0 HE2 LYS A 50 12.803 3.663 -1.080 1.00 0.00 H new ATOM 0 HE3 LYS A 50 11.519 4.157 -2.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 13.701 4.836 -3.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 12.763 6.204 -2.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 14.007 5.726 -1.609 1.00 0.00 H new ATOM 769 N THR A 51 5.630 6.579 -0.360 1.00 0.00 N ATOM 770 CA THR A 51 4.339 6.111 0.232 1.00 0.00 C ATOM 771 C THR A 51 3.466 5.518 -0.878 1.00 0.00 C ATOM 772 O THR A 51 3.840 5.531 -2.036 1.00 0.00 O ATOM 773 CB THR A 51 3.687 7.364 0.827 1.00 0.00 C ATOM 774 OG1 THR A 51 4.657 8.092 1.561 1.00 0.00 O ATOM 775 CG2 THR A 51 2.537 6.970 1.760 1.00 0.00 C ATOM 0 H THR A 51 5.572 7.448 -0.892 1.00 0.00 H new ATOM 0 HA THR A 51 4.476 5.341 0.991 1.00 0.00 H new ATOM 0 HB THR A 51 3.293 7.979 0.018 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.638 7.808 2.499 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.082 7.869 2.176 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.788 6.411 1.199 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.922 6.350 2.570 1.00 0.00 H new ATOM 783 N TRP A 52 2.317 4.991 -0.541 1.00 0.00 N ATOM 784 CA TRP A 52 1.435 4.391 -1.582 1.00 0.00 C ATOM 785 C TRP A 52 -0.037 4.660 -1.265 1.00 0.00 C ATOM 786 O TRP A 52 -0.363 5.410 -0.365 1.00 0.00 O ATOM 787 CB TRP A 52 1.707 2.896 -1.505 1.00 0.00 C ATOM 788 CG TRP A 52 2.978 2.559 -2.211 1.00 0.00 C ATOM 789 CD1 TRP A 52 4.189 2.412 -1.628 1.00 0.00 C ATOM 790 CD2 TRP A 52 3.170 2.306 -3.622 1.00 0.00 C ATOM 791 NE1 TRP A 52 5.117 2.095 -2.606 1.00 0.00 N ATOM 792 CE2 TRP A 52 4.533 2.018 -3.855 1.00 0.00 C ATOM 793 CE3 TRP A 52 2.293 2.306 -4.709 1.00 0.00 C ATOM 794 CZ2 TRP A 52 5.009 1.736 -5.136 1.00 0.00 C ATOM 795 CZ3 TRP A 52 2.761 2.023 -6.002 1.00 0.00 C ATOM 796 CH2 TRP A 52 4.119 1.738 -6.216 1.00 0.00 C ATOM 0 H TRP A 52 1.953 4.951 0.411 1.00 0.00 H new ATOM 0 HA TRP A 52 1.633 4.808 -2.569 1.00 0.00 H new ATOM 0 HB2 TRP A 52 1.770 2.585 -0.462 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.879 2.346 -1.952 1.00 0.00 H new ATOM 0 HD1 TRP A 52 4.398 2.523 -0.574 1.00 0.00 H new ATOM 0 HE1 TRP A 52 6.109 1.938 -2.426 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.247 2.525 -4.554 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 6.055 1.518 -5.293 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 2.074 2.025 -6.835 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.476 1.521 -7.212 1.00 0.00 H new ATOM 807 N THR A 53 -0.926 4.037 -1.999 1.00 0.00 N ATOM 808 CA THR A 53 -2.386 4.230 -1.750 1.00 0.00 C ATOM 809 C THR A 53 -3.176 3.040 -2.307 1.00 0.00 C ATOM 810 O THR A 53 -2.628 2.172 -2.958 1.00 0.00 O ATOM 811 CB THR A 53 -2.758 5.519 -2.489 1.00 0.00 C ATOM 812 OG1 THR A 53 -1.780 6.516 -2.229 1.00 0.00 O ATOM 813 CG2 THR A 53 -4.124 6.012 -2.010 1.00 0.00 C ATOM 0 H THR A 53 -0.701 3.400 -2.763 1.00 0.00 H new ATOM 0 HA THR A 53 -2.616 4.297 -0.687 1.00 0.00 H new ATOM 0 HB THR A 53 -2.800 5.319 -3.560 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.897 7.260 -2.855 1.00 0.00 H new ATOM 0 HG21 THR A 53 -4.385 6.929 -2.538 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.877 5.250 -2.212 1.00 0.00 H new ATOM 0 HG23 THR A 53 -4.085 6.209 -0.939 1.00 0.00 H new ATOM 821 N VAL A 54 -4.458 2.990 -2.042 1.00 0.00 N ATOM 822 CA VAL A 54 -5.300 1.851 -2.540 1.00 0.00 C ATOM 823 C VAL A 54 -6.783 2.144 -2.261 1.00 0.00 C ATOM 824 O VAL A 54 -7.291 1.871 -1.191 1.00 0.00 O ATOM 825 CB VAL A 54 -4.804 0.598 -1.770 1.00 0.00 C ATOM 826 CG1 VAL A 54 -4.683 0.902 -0.279 1.00 0.00 C ATOM 827 CG2 VAL A 54 -5.774 -0.578 -1.950 1.00 0.00 C ATOM 0 H VAL A 54 -4.963 3.691 -1.500 1.00 0.00 H new ATOM 0 HA VAL A 54 -5.210 1.700 -3.616 1.00 0.00 H new ATOM 0 HB VAL A 54 -3.829 0.329 -2.176 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.334 0.013 0.246 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -3.972 1.714 -0.130 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -5.657 1.196 0.113 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -5.403 -1.443 -1.400 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -6.757 -0.300 -1.569 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -5.852 -0.827 -3.008 1.00 0.00 H new ATOM 837 N THR A 55 -7.473 2.698 -3.227 1.00 0.00 N ATOM 838 CA THR A 55 -8.920 3.014 -3.039 1.00 0.00 C ATOM 839 C THR A 55 -9.786 1.870 -3.575 1.00 0.00 C ATOM 840 O THR A 55 -9.572 1.381 -4.668 1.00 0.00 O ATOM 841 CB THR A 55 -9.153 4.288 -3.854 1.00 0.00 C ATOM 842 OG1 THR A 55 -8.071 5.185 -3.646 1.00 0.00 O ATOM 843 CG2 THR A 55 -10.458 4.949 -3.410 1.00 0.00 C ATOM 0 H THR A 55 -7.093 2.945 -4.141 1.00 0.00 H new ATOM 0 HA THR A 55 -9.182 3.145 -1.989 1.00 0.00 H new ATOM 0 HB THR A 55 -9.219 4.036 -4.912 1.00 0.00 H new ATOM 0 HG1 THR A 55 -8.217 6.001 -4.169 1.00 0.00 H new ATOM 0 HG21 THR A 55 -10.623 5.856 -3.991 1.00 0.00 H new ATOM 0 HG22 THR A 55 -11.288 4.260 -3.570 1.00 0.00 H new ATOM 0 HG23 THR A 55 -10.396 5.203 -2.352 1.00 0.00 H new ATOM 851 N GLU A 56 -10.761 1.443 -2.812 1.00 0.00 N ATOM 852 CA GLU A 56 -11.646 0.329 -3.273 1.00 0.00 C ATOM 853 C GLU A 56 -12.389 0.737 -4.548 1.00 0.00 C ATOM 854 O GLU A 56 -12.031 0.241 -5.604 1.00 0.00 O ATOM 855 CB GLU A 56 -12.636 0.096 -2.129 1.00 0.00 C ATOM 856 CG GLU A 56 -13.259 -1.295 -2.266 1.00 0.00 C ATOM 857 CD GLU A 56 -14.301 -1.280 -3.386 1.00 0.00 C ATOM 858 OE1 GLU A 56 -15.399 -0.810 -3.140 1.00 0.00 O ATOM 859 OE2 GLU A 56 -13.983 -1.740 -4.470 1.00 0.00 O ATOM 860 OXT GLU A 56 -13.302 1.540 -4.447 1.00 0.00 O ATOM 0 H GLU A 56 -10.983 1.818 -1.890 1.00 0.00 H new ATOM 0 HA GLU A 56 -11.079 -0.572 -3.507 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -12.126 0.185 -1.170 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -13.415 0.858 -2.148 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -12.486 -2.031 -2.484 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -13.724 -1.591 -1.326 1.00 0.00 H new