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= -0.457 K(o=-0.46,f=-4.7!) USER MOD Set 1.2: A 55 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 44 THR OG1 : rot 14:sc= -0.725 USER MOD Set 2.2: A 53 THR OG1 : rot 170:sc= -0.0943 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 38:sc= -0.37 USER MOD Single : A 25 THR OG1 : rot -170: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 X(o=0,f=-0.33) USER MOD Single : A 37 ASN : amide:sc= -0.68 K(o=-0.68,f=-4.3!) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot -50:sc= 0.73 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= -1.61 USER MOD ----------------------------------------------------------------- ATOM 31 N PHE A 3 9.059 1.902 2.824 1.00 0.00 N ATOM 32 CA PHE A 3 7.839 2.027 1.966 1.00 0.00 C ATOM 33 C PHE A 3 6.598 2.240 2.842 1.00 0.00 C ATOM 34 O PHE A 3 6.518 1.739 3.946 1.00 0.00 O ATOM 35 CB PHE A 3 7.736 0.698 1.200 1.00 0.00 C ATOM 36 CG PHE A 3 9.035 0.403 0.472 1.00 0.00 C ATOM 37 CD1 PHE A 3 9.652 1.393 -0.308 1.00 0.00 C ATOM 38 CD2 PHE A 3 9.622 -0.866 0.581 1.00 0.00 C ATOM 39 CE1 PHE A 3 10.851 1.111 -0.976 1.00 0.00 C ATOM 40 CE2 PHE A 3 10.819 -1.144 -0.088 1.00 0.00 C ATOM 41 CZ PHE A 3 11.433 -0.156 -0.865 1.00 0.00 C ATOM 0 HA PHE A 3 7.903 2.877 1.287 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.509 -0.112 1.893 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.914 0.746 0.485 1.00 0.00 H new ATOM 0 HD1 PHE A 3 9.203 2.372 -0.393 1.00 0.00 H new ATOM 0 HD2 PHE A 3 9.150 -1.629 1.182 1.00 0.00 H new ATOM 0 HE1 PHE A 3 11.326 1.872 -1.577 1.00 0.00 H new ATOM 0 HE2 PHE A 3 11.269 -2.122 -0.004 1.00 0.00 H new ATOM 0 HZ PHE A 3 12.358 -0.372 -1.380 1.00 0.00 H new ATOM 51 N LYS A 4 5.634 2.984 2.355 1.00 0.00 N ATOM 52 CA LYS A 4 4.396 3.237 3.157 1.00 0.00 C ATOM 53 C LYS A 4 3.155 3.151 2.264 1.00 0.00 C ATOM 54 O LYS A 4 3.212 3.432 1.084 1.00 0.00 O ATOM 55 CB LYS A 4 4.556 4.662 3.695 1.00 0.00 C ATOM 56 CG LYS A 4 3.633 4.868 4.899 1.00 0.00 C ATOM 57 CD LYS A 4 3.550 6.363 5.232 1.00 0.00 C ATOM 58 CE LYS A 4 2.160 6.897 4.876 1.00 0.00 C ATOM 59 NZ LYS A 4 2.171 8.321 5.315 1.00 0.00 N ATOM 0 H LYS A 4 5.651 3.427 1.436 1.00 0.00 H new ATOM 0 HA LYS A 4 4.270 2.505 3.954 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.592 4.837 3.985 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.317 5.384 2.914 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.639 4.478 4.679 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.010 4.314 5.758 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.750 6.521 6.292 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.313 6.911 4.679 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.968 6.815 3.806 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.378 6.333 5.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.250 8.756 5.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.350 8.367 6.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.921 8.834 4.809 1.00 0.00 H new ATOM 73 N LEU A 5 2.033 2.780 2.825 1.00 0.00 N ATOM 74 CA LEU A 5 0.775 2.692 2.021 1.00 0.00 C ATOM 75 C LEU A 5 -0.427 3.005 2.915 1.00 0.00 C ATOM 76 O LEU A 5 -0.464 2.626 4.070 1.00 0.00 O ATOM 77 CB LEU A 5 0.704 1.245 1.513 1.00 0.00 C ATOM 78 CG LEU A 5 -0.084 1.191 0.189 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.696 0.384 -0.857 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.443 0.523 0.426 1.00 0.00 C ATOM 0 H LEU A 5 1.933 2.533 3.810 1.00 0.00 H new ATOM 0 HA LEU A 5 0.765 3.402 1.194 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.710 0.853 1.364 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.223 0.612 2.259 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.230 2.208 -0.175 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.130 0.352 -1.788 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.662 0.857 -1.035 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.851 -0.631 -0.492 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.999 0.486 -0.511 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.290 -0.490 0.798 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.008 1.098 1.160 1.00 0.00 H new ATOM 92 N ILE A 6 -1.404 3.698 2.390 1.00 0.00 N ATOM 93 CA ILE A 6 -2.604 4.045 3.208 1.00 0.00 C ATOM 94 C ILE A 6 -3.838 3.310 2.672 1.00 0.00 C ATOM 95 O ILE A 6 -4.091 3.288 1.482 1.00 0.00 O ATOM 96 CB ILE A 6 -2.751 5.564 3.054 1.00 0.00 C ATOM 97 CG1 ILE A 6 -1.502 6.256 3.626 1.00 0.00 C ATOM 98 CG2 ILE A 6 -4.004 6.053 3.793 1.00 0.00 C ATOM 99 CD1 ILE A 6 -1.367 5.961 5.123 1.00 0.00 C ATOM 0 H ILE A 6 -1.423 4.039 1.429 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.502 3.753 4.253 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.852 5.810 1.997 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.613 5.910 3.099 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.569 7.332 3.465 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.097 7.133 3.676 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.885 5.566 3.377 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.920 5.809 4.852 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.479 6.458 5.513 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.249 6.330 5.647 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.278 4.885 5.275 1.00 0.00 H new ATOM 111 N ILE A 7 -4.603 2.710 3.548 1.00 0.00 N ATOM 112 CA ILE A 7 -5.824 1.971 3.108 1.00 0.00 C ATOM 113 C ILE A 7 -7.003 2.939 2.974 1.00 0.00 C ATOM 114 O ILE A 7 -7.412 3.567 3.933 1.00 0.00 O ATOM 115 CB ILE A 7 -6.090 0.943 4.213 1.00 0.00 C ATOM 116 CG1 ILE A 7 -4.881 0.013 4.354 1.00 0.00 C ATOM 117 CG2 ILE A 7 -7.325 0.110 3.858 1.00 0.00 C ATOM 118 CD1 ILE A 7 -4.998 -0.782 5.656 1.00 0.00 C ATOM 0 H ILE A 7 -4.433 2.700 4.554 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.692 1.494 2.137 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.261 1.468 5.153 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -4.831 -0.667 3.504 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.959 0.595 4.352 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.511 -0.620 4.646 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.190 0.766 3.759 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -7.155 -0.410 2.915 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.138 -1.444 5.757 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.027 -0.094 6.501 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.912 -1.375 5.639 1.00 0.00 H new ATOM 130 N ASN A 8 -7.550 3.060 1.792 1.00 0.00 N ATOM 131 CA ASN A 8 -8.706 3.983 1.586 1.00 0.00 C ATOM 132 C ASN A 8 -9.954 3.183 1.203 1.00 0.00 C ATOM 133 O ASN A 8 -10.579 3.435 0.189 1.00 0.00 O ATOM 134 CB ASN A 8 -8.280 4.902 0.439 1.00 0.00 C ATOM 135 CG ASN A 8 -7.365 6.006 0.977 1.00 0.00 C ATOM 136 OD1 ASN A 8 -6.785 5.871 2.036 1.00 0.00 O ATOM 137 ND2 ASN A 8 -7.210 7.101 0.285 1.00 0.00 N ATOM 0 H ASN A 8 -7.245 2.558 0.958 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.954 4.547 2.486 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.761 4.327 -0.327 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.158 5.342 -0.033 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.602 7.843 0.633 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.696 7.215 -0.604 1.00 0.00 H new ATOM 144 N GLY A 9 -10.318 2.219 2.010 1.00 0.00 N ATOM 145 CA GLY A 9 -11.522 1.393 1.705 1.00 0.00 C ATOM 146 C GLY A 9 -12.780 2.130 2.167 1.00 0.00 C ATOM 147 O GLY A 9 -12.718 3.025 2.989 1.00 0.00 O ATOM 0 H GLY A 9 -9.830 1.969 2.870 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.577 1.194 0.635 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.449 0.427 2.206 1.00 0.00 H new ATOM 151 N LYS A 10 -13.921 1.760 1.641 1.00 0.00 N ATOM 152 CA LYS A 10 -15.196 2.434 2.037 1.00 0.00 C ATOM 153 C LYS A 10 -15.396 2.362 3.555 1.00 0.00 C ATOM 154 O LYS A 10 -16.037 3.212 4.145 1.00 0.00 O ATOM 155 CB LYS A 10 -16.302 1.659 1.317 1.00 0.00 C ATOM 156 CG LYS A 10 -16.162 1.852 -0.195 1.00 0.00 C ATOM 157 CD LYS A 10 -17.066 0.856 -0.924 1.00 0.00 C ATOM 158 CE LYS A 10 -17.588 1.490 -2.215 1.00 0.00 C ATOM 159 NZ LYS A 10 -18.859 2.163 -1.827 1.00 0.00 N ATOM 0 H LYS A 10 -14.025 1.016 0.951 1.00 0.00 H new ATOM 0 HA LYS A 10 -15.195 3.490 1.769 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.239 0.600 1.566 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -17.280 2.007 1.649 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -16.432 2.872 -0.468 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -15.125 1.706 -0.496 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -16.512 -0.055 -1.152 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -17.900 0.570 -0.284 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -16.872 2.204 -2.622 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -17.759 0.736 -2.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -19.278 2.622 -2.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -19.524 1.458 -1.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -18.664 2.880 -1.099 1.00 0.00 H new ATOM 173 N THR A 11 -14.850 1.354 4.187 1.00 0.00 N ATOM 174 CA THR A 11 -15.002 1.217 5.666 1.00 0.00 C ATOM 175 C THR A 11 -13.642 0.946 6.315 1.00 0.00 C ATOM 176 O THR A 11 -13.312 1.511 7.341 1.00 0.00 O ATOM 177 CB THR A 11 -15.937 0.022 5.859 1.00 0.00 C ATOM 178 OG1 THR A 11 -17.094 0.194 5.053 1.00 0.00 O ATOM 179 CG2 THR A 11 -16.346 -0.075 7.330 1.00 0.00 C ATOM 0 H THR A 11 -14.304 0.618 3.740 1.00 0.00 H new ATOM 0 HA THR A 11 -15.398 2.122 6.126 1.00 0.00 H new ATOM 0 HB THR A 11 -15.423 -0.894 5.567 1.00 0.00 H new ATOM 0 HG1 THR A 11 -17.694 -0.572 5.174 1.00 0.00 H new ATOM 0 HG21 THR A 11 -17.012 -0.927 7.467 1.00 0.00 H new ATOM 0 HG22 THR A 11 -15.457 -0.207 7.947 1.00 0.00 H new ATOM 0 HG23 THR A 11 -16.860 0.839 7.626 1.00 0.00 H new ATOM 187 N LEU A 12 -12.853 0.085 5.723 1.00 0.00 N ATOM 188 CA LEU A 12 -11.511 -0.230 6.299 1.00 0.00 C ATOM 189 C LEU A 12 -10.508 0.868 5.933 1.00 0.00 C ATOM 190 O LEU A 12 -10.623 1.506 4.904 1.00 0.00 O ATOM 191 CB LEU A 12 -11.106 -1.560 5.662 1.00 0.00 C ATOM 192 CG LEU A 12 -12.111 -2.644 6.058 1.00 0.00 C ATOM 193 CD1 LEU A 12 -12.281 -3.630 4.901 1.00 0.00 C ATOM 194 CD2 LEU A 12 -11.595 -3.391 7.291 1.00 0.00 C ATOM 0 H LEU A 12 -13.081 -0.414 4.863 1.00 0.00 H new ATOM 0 HA LEU A 12 -11.533 -0.291 7.387 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.072 -1.460 4.577 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.105 -1.841 5.988 1.00 0.00 H new ATOM 0 HG LEU A 12 -13.072 -2.182 6.286 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -12.997 -4.402 5.183 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -12.647 -3.100 4.022 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -11.321 -4.092 4.672 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -12.310 -4.163 7.574 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.634 -3.852 7.061 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -11.473 -2.690 8.116 1.00 0.00 H new ATOM 206 N LYS A 13 -9.526 1.088 6.770 1.00 0.00 N ATOM 207 CA LYS A 13 -8.508 2.143 6.481 1.00 0.00 C ATOM 208 C LYS A 13 -7.283 1.957 7.380 1.00 0.00 C ATOM 209 O LYS A 13 -7.194 1.005 8.132 1.00 0.00 O ATOM 210 CB LYS A 13 -9.210 3.467 6.797 1.00 0.00 C ATOM 211 CG LYS A 13 -9.735 4.104 5.500 1.00 0.00 C ATOM 212 CD LYS A 13 -11.246 4.331 5.606 1.00 0.00 C ATOM 213 CE LYS A 13 -11.515 5.698 6.240 1.00 0.00 C ATOM 214 NZ LYS A 13 -12.723 5.498 7.087 1.00 0.00 N ATOM 0 H LYS A 13 -9.385 0.581 7.644 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.154 2.104 5.451 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.035 3.295 7.488 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.517 4.147 7.292 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.228 5.052 5.319 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.514 3.457 4.651 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.702 4.281 4.617 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.701 3.544 6.207 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.665 6.031 6.836 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.688 6.459 5.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -12.970 6.393 7.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -13.517 5.188 6.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -12.526 4.773 7.806 1.00 0.00 H new ATOM 228 N GLY A 14 -6.340 2.863 7.308 1.00 0.00 N ATOM 229 CA GLY A 14 -5.118 2.749 8.155 1.00 0.00 C ATOM 230 C GLY A 14 -3.871 2.844 7.273 1.00 0.00 C ATOM 231 O GLY A 14 -3.958 2.834 6.060 1.00 0.00 O ATOM 0 H GLY A 14 -6.366 3.679 6.696 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.107 3.541 8.904 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.124 1.801 8.693 1.00 0.00 H new ATOM 235 N GLU A 15 -2.714 2.936 7.878 1.00 0.00 N ATOM 236 CA GLU A 15 -1.451 3.032 7.084 1.00 0.00 C ATOM 237 C GLU A 15 -0.611 1.765 7.270 1.00 0.00 C ATOM 238 O GLU A 15 -0.844 0.987 8.177 1.00 0.00 O ATOM 239 CB GLU A 15 -0.717 4.259 7.639 1.00 0.00 C ATOM 240 CG GLU A 15 -0.465 4.089 9.144 1.00 0.00 C ATOM 241 CD GLU A 15 0.898 4.683 9.505 1.00 0.00 C ATOM 242 OE1 GLU A 15 1.855 4.390 8.807 1.00 0.00 O ATOM 243 OE2 GLU A 15 0.962 5.421 10.475 1.00 0.00 O ATOM 0 H GLU A 15 -2.589 2.949 8.890 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.643 3.128 6.015 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.230 4.392 7.117 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.308 5.157 7.461 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.251 4.585 9.713 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.495 3.033 9.411 1.00 0.00 H new ATOM 250 N THR A 16 0.364 1.554 6.420 1.00 0.00 N ATOM 251 CA THR A 16 1.222 0.335 6.550 1.00 0.00 C ATOM 252 C THR A 16 2.554 0.530 5.820 1.00 0.00 C ATOM 253 O THR A 16 2.638 1.250 4.843 1.00 0.00 O ATOM 254 CB THR A 16 0.414 -0.799 5.908 1.00 0.00 C ATOM 255 OG1 THR A 16 1.168 -2.002 5.965 1.00 0.00 O ATOM 256 CG2 THR A 16 0.101 -0.463 4.446 1.00 0.00 C ATOM 0 H THR A 16 0.602 2.171 5.644 1.00 0.00 H new ATOM 0 HA THR A 16 1.466 0.121 7.590 1.00 0.00 H new ATOM 0 HB THR A 16 -0.523 -0.922 6.452 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.654 -2.730 5.557 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.473 -1.276 4.001 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.479 0.459 4.401 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.032 -0.333 3.895 1.00 0.00 H new ATOM 264 N THR A 17 3.592 -0.116 6.289 1.00 0.00 N ATOM 265 CA THR A 17 4.926 0.015 5.629 1.00 0.00 C ATOM 266 C THR A 17 5.605 -1.350 5.547 1.00 0.00 C ATOM 267 O THR A 17 5.288 -2.254 6.297 1.00 0.00 O ATOM 268 CB THR A 17 5.742 0.945 6.530 1.00 0.00 C ATOM 269 OG1 THR A 17 5.903 0.341 7.805 1.00 0.00 O ATOM 270 CG2 THR A 17 5.029 2.290 6.690 1.00 0.00 C ATOM 0 H THR A 17 3.572 -0.730 7.103 1.00 0.00 H new ATOM 0 HA THR A 17 4.838 0.404 4.614 1.00 0.00 H new ATOM 0 HB THR A 17 6.717 1.115 6.074 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.427 0.933 8.384 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.621 2.941 7.333 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.909 2.757 5.712 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.048 2.131 7.138 1.00 0.00 H new ATOM 278 N THR A 18 6.538 -1.502 4.644 1.00 0.00 N ATOM 279 CA THR A 18 7.244 -2.798 4.509 1.00 0.00 C ATOM 280 C THR A 18 8.726 -2.531 4.179 1.00 0.00 C ATOM 281 O THR A 18 9.069 -1.517 3.601 1.00 0.00 O ATOM 282 CB THR A 18 6.474 -3.522 3.371 1.00 0.00 C ATOM 283 OG1 THR A 18 5.666 -4.541 3.942 1.00 0.00 O ATOM 284 CG2 THR A 18 7.423 -4.156 2.353 1.00 0.00 C ATOM 0 H THR A 18 6.839 -0.776 3.993 1.00 0.00 H new ATOM 0 HA THR A 18 7.255 -3.411 5.410 1.00 0.00 H new ATOM 0 HB THR A 18 5.866 -2.782 2.850 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.298 -4.227 4.794 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.843 -4.652 1.575 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.045 -3.382 1.904 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.058 -4.887 2.854 1.00 0.00 H new ATOM 292 N GLU A 19 9.592 -3.447 4.530 1.00 0.00 N ATOM 293 CA GLU A 19 11.042 -3.270 4.227 1.00 0.00 C ATOM 294 C GLU A 19 11.456 -4.260 3.138 1.00 0.00 C ATOM 295 O GLU A 19 11.283 -5.457 3.281 1.00 0.00 O ATOM 296 CB GLU A 19 11.768 -3.571 5.538 1.00 0.00 C ATOM 297 CG GLU A 19 13.008 -2.682 5.645 1.00 0.00 C ATOM 298 CD GLU A 19 14.086 -3.403 6.456 1.00 0.00 C ATOM 299 OE1 GLU A 19 14.258 -4.593 6.250 1.00 0.00 O ATOM 300 OE2 GLU A 19 14.721 -2.752 7.269 1.00 0.00 O ATOM 0 H GLU A 19 9.355 -4.312 5.015 1.00 0.00 H new ATOM 0 HA GLU A 19 11.277 -2.269 3.865 1.00 0.00 H new ATOM 0 HB2 GLU A 19 11.104 -3.392 6.384 1.00 0.00 H new ATOM 0 HB3 GLU A 19 12.055 -4.622 5.575 1.00 0.00 H new ATOM 0 HG2 GLU A 19 13.385 -2.444 4.650 1.00 0.00 H new ATOM 0 HG3 GLU A 19 12.750 -1.737 6.123 1.00 0.00 H new ATOM 307 N ALA A 20 11.987 -3.772 2.046 1.00 0.00 N ATOM 308 CA ALA A 20 12.397 -4.686 0.939 1.00 0.00 C ATOM 309 C ALA A 20 13.463 -4.030 0.059 1.00 0.00 C ATOM 310 O ALA A 20 13.918 -2.934 0.330 1.00 0.00 O ATOM 311 CB ALA A 20 11.115 -4.918 0.139 1.00 0.00 C ATOM 0 H ALA A 20 12.154 -2.781 1.874 1.00 0.00 H new ATOM 0 HA ALA A 20 12.831 -5.614 1.311 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.324 -5.583 -0.699 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.362 -5.372 0.783 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.744 -3.965 -0.238 1.00 0.00 H new ATOM 317 N VAL A 21 13.860 -4.698 -0.994 1.00 0.00 N ATOM 318 CA VAL A 21 14.897 -4.126 -1.907 1.00 0.00 C ATOM 319 C VAL A 21 14.366 -2.864 -2.582 1.00 0.00 C ATOM 320 O VAL A 21 15.079 -1.900 -2.785 1.00 0.00 O ATOM 321 CB VAL A 21 15.162 -5.217 -2.961 1.00 0.00 C ATOM 322 CG1 VAL A 21 13.900 -5.504 -3.788 1.00 0.00 C ATOM 323 CG2 VAL A 21 16.285 -4.758 -3.894 1.00 0.00 C ATOM 0 H VAL A 21 13.510 -5.618 -1.262 1.00 0.00 H new ATOM 0 HA VAL A 21 15.804 -3.850 -1.369 1.00 0.00 H new ATOM 0 HB VAL A 21 15.452 -6.132 -2.445 1.00 0.00 H new ATOM 0 HG11 VAL A 21 14.116 -6.278 -4.524 1.00 0.00 H new ATOM 0 HG12 VAL A 21 13.102 -5.844 -3.128 1.00 0.00 H new ATOM 0 HG13 VAL A 21 13.585 -4.594 -4.299 1.00 0.00 H new ATOM 0 HG21 VAL A 21 16.475 -5.528 -4.641 1.00 0.00 H new ATOM 0 HG22 VAL A 21 15.990 -3.834 -4.392 1.00 0.00 H new ATOM 0 HG23 VAL A 21 17.191 -4.584 -3.314 1.00 0.00 H new ATOM 333 N ASP A 22 13.119 -2.892 -2.954 1.00 0.00 N ATOM 334 CA ASP A 22 12.498 -1.740 -3.654 1.00 0.00 C ATOM 335 C ASP A 22 10.993 -1.719 -3.384 1.00 0.00 C ATOM 336 O ASP A 22 10.406 -2.727 -3.035 1.00 0.00 O ATOM 337 CB ASP A 22 12.780 -2.013 -5.133 1.00 0.00 C ATOM 338 CG ASP A 22 14.286 -1.977 -5.403 1.00 0.00 C ATOM 339 OD1 ASP A 22 14.879 -0.930 -5.200 1.00 0.00 O ATOM 340 OD2 ASP A 22 14.820 -2.997 -5.807 1.00 0.00 O ATOM 0 H ASP A 22 12.493 -3.682 -2.798 1.00 0.00 H new ATOM 0 HA ASP A 22 12.889 -0.776 -3.328 1.00 0.00 H new ATOM 0 HB2 ASP A 22 12.377 -2.986 -5.413 1.00 0.00 H new ATOM 0 HB3 ASP A 22 12.275 -1.269 -5.750 1.00 0.00 H new ATOM 345 N ALA A 23 10.365 -0.583 -3.543 1.00 0.00 N ATOM 346 CA ALA A 23 8.892 -0.500 -3.295 1.00 0.00 C ATOM 347 C ALA A 23 8.144 -1.419 -4.261 1.00 0.00 C ATOM 348 O ALA A 23 7.077 -1.914 -3.954 1.00 0.00 O ATOM 349 CB ALA A 23 8.518 0.963 -3.543 1.00 0.00 C ATOM 0 H ALA A 23 10.806 0.290 -3.833 1.00 0.00 H new ATOM 0 HA ALA A 23 8.628 -0.815 -2.285 1.00 0.00 H new ATOM 0 HB1 ALA A 23 7.449 1.098 -3.379 1.00 0.00 H new ATOM 0 HB2 ALA A 23 9.074 1.602 -2.857 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.765 1.233 -4.570 1.00 0.00 H new ATOM 355 N ALA A 24 8.702 -1.662 -5.422 1.00 0.00 N ATOM 356 CA ALA A 24 8.027 -2.565 -6.408 1.00 0.00 C ATOM 357 C ALA A 24 7.814 -3.946 -5.782 1.00 0.00 C ATOM 358 O ALA A 24 6.732 -4.499 -5.830 1.00 0.00 O ATOM 359 CB ALA A 24 8.985 -2.657 -7.598 1.00 0.00 C ATOM 0 H ALA A 24 9.594 -1.275 -5.730 1.00 0.00 H new ATOM 0 HA ALA A 24 7.049 -2.190 -6.710 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.555 -3.304 -8.362 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.146 -1.662 -8.014 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.938 -3.070 -7.267 1.00 0.00 H new ATOM 365 N THR A 25 8.840 -4.492 -5.182 1.00 0.00 N ATOM 366 CA THR A 25 8.710 -5.831 -4.533 1.00 0.00 C ATOM 367 C THR A 25 7.769 -5.729 -3.325 1.00 0.00 C ATOM 368 O THR A 25 6.857 -6.525 -3.167 1.00 0.00 O ATOM 369 CB THR A 25 10.139 -6.208 -4.097 1.00 0.00 C ATOM 370 OG1 THR A 25 10.916 -6.500 -5.250 1.00 0.00 O ATOM 371 CG2 THR A 25 10.117 -7.436 -3.176 1.00 0.00 C ATOM 0 H THR A 25 9.765 -4.067 -5.113 1.00 0.00 H new ATOM 0 HA THR A 25 8.289 -6.584 -5.199 1.00 0.00 H new ATOM 0 HB THR A 25 10.574 -5.370 -3.552 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.772 -6.890 -4.977 1.00 0.00 H new ATOM 0 HG21 THR A 25 11.135 -7.686 -2.879 1.00 0.00 H new ATOM 0 HG22 THR A 25 9.524 -7.215 -2.288 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.676 -8.280 -3.706 1.00 0.00 H new ATOM 379 N ALA A 26 7.988 -4.759 -2.469 1.00 0.00 N ATOM 380 CA ALA A 26 7.112 -4.617 -1.269 1.00 0.00 C ATOM 381 C ALA A 26 5.663 -4.402 -1.700 1.00 0.00 C ATOM 382 O ALA A 26 4.787 -5.160 -1.343 1.00 0.00 O ATOM 383 CB ALA A 26 7.626 -3.384 -0.520 1.00 0.00 C ATOM 0 H ALA A 26 8.731 -4.065 -2.551 1.00 0.00 H new ATOM 0 HA ALA A 26 7.140 -5.509 -0.643 1.00 0.00 H new ATOM 0 HB1 ALA A 26 7.023 -3.224 0.374 1.00 0.00 H new ATOM 0 HB2 ALA A 26 8.666 -3.540 -0.234 1.00 0.00 H new ATOM 0 HB3 ALA A 26 7.555 -2.510 -1.167 1.00 0.00 H new ATOM 389 N GLU A 27 5.416 -3.365 -2.466 1.00 0.00 N ATOM 390 CA GLU A 27 4.023 -3.046 -2.939 1.00 0.00 C ATOM 391 C GLU A 27 3.240 -4.307 -3.342 1.00 0.00 C ATOM 392 O GLU A 27 2.047 -4.395 -3.116 1.00 0.00 O ATOM 393 CB GLU A 27 4.227 -2.129 -4.148 1.00 0.00 C ATOM 394 CG GLU A 27 2.891 -1.515 -4.567 1.00 0.00 C ATOM 395 CD GLU A 27 2.129 -2.501 -5.456 1.00 0.00 C ATOM 396 OE1 GLU A 27 2.775 -3.215 -6.206 1.00 0.00 O ATOM 397 OE2 GLU A 27 0.912 -2.524 -5.374 1.00 0.00 O ATOM 0 H GLU A 27 6.131 -2.714 -2.790 1.00 0.00 H new ATOM 0 HA GLU A 27 3.434 -2.582 -2.148 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.938 -1.341 -3.901 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.653 -2.695 -4.977 1.00 0.00 H new ATOM 0 HG2 GLU A 27 2.298 -1.272 -3.685 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.061 -0.582 -5.104 1.00 0.00 H new ATOM 404 N LYS A 28 3.902 -5.289 -3.906 1.00 0.00 N ATOM 405 CA LYS A 28 3.186 -6.547 -4.283 1.00 0.00 C ATOM 406 C LYS A 28 2.692 -7.221 -3.004 1.00 0.00 C ATOM 407 O LYS A 28 1.549 -7.624 -2.898 1.00 0.00 O ATOM 408 CB LYS A 28 4.225 -7.425 -4.985 1.00 0.00 C ATOM 409 CG LYS A 28 4.775 -6.702 -6.217 1.00 0.00 C ATOM 410 CD LYS A 28 6.187 -7.215 -6.516 1.00 0.00 C ATOM 411 CE LYS A 28 6.106 -8.399 -7.482 1.00 0.00 C ATOM 412 NZ LYS A 28 7.516 -8.665 -7.882 1.00 0.00 N ATOM 0 H LYS A 28 4.899 -5.274 -4.120 1.00 0.00 H new ATOM 0 HA LYS A 28 2.328 -6.368 -4.931 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.038 -7.660 -4.298 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.773 -8.372 -5.280 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.124 -6.873 -7.074 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.796 -5.626 -6.043 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.790 -6.418 -6.951 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.678 -7.519 -5.592 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.660 -9.270 -7.002 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.488 -8.161 -8.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.544 -9.465 -8.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.912 -7.820 -8.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.079 -8.895 -7.038 1.00 0.00 H new ATOM 426 N VAL A 29 3.550 -7.312 -2.019 1.00 0.00 N ATOM 427 CA VAL A 29 3.144 -7.922 -0.717 1.00 0.00 C ATOM 428 C VAL A 29 2.063 -7.043 -0.081 1.00 0.00 C ATOM 429 O VAL A 29 1.154 -7.531 0.563 1.00 0.00 O ATOM 430 CB VAL A 29 4.434 -7.940 0.132 1.00 0.00 C ATOM 431 CG1 VAL A 29 4.113 -8.116 1.626 1.00 0.00 C ATOM 432 CG2 VAL A 29 5.321 -9.098 -0.329 1.00 0.00 C ATOM 0 H VAL A 29 4.517 -6.989 -2.061 1.00 0.00 H new ATOM 0 HA VAL A 29 2.729 -8.925 -0.814 1.00 0.00 H new ATOM 0 HB VAL A 29 4.948 -6.988 -0.001 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.040 -8.125 2.199 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.486 -7.290 1.963 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.585 -9.057 1.776 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.234 -9.117 0.266 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.786 -10.039 -0.202 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.576 -8.965 -1.380 1.00 0.00 H new ATOM 442 N LEU A 30 2.165 -5.749 -0.245 1.00 0.00 N ATOM 443 CA LEU A 30 1.148 -4.846 0.359 1.00 0.00 C ATOM 444 C LEU A 30 -0.198 -5.109 -0.310 1.00 0.00 C ATOM 445 O LEU A 30 -1.238 -5.021 0.310 1.00 0.00 O ATOM 446 CB LEU A 30 1.658 -3.420 0.090 1.00 0.00 C ATOM 447 CG LEU A 30 2.800 -3.001 1.062 1.00 0.00 C ATOM 448 CD1 LEU A 30 2.222 -2.430 2.352 1.00 0.00 C ATOM 449 CD2 LEU A 30 3.727 -4.166 1.432 1.00 0.00 C ATOM 0 H LEU A 30 2.906 -5.283 -0.769 1.00 0.00 H new ATOM 0 HA LEU A 30 1.009 -5.001 1.429 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.017 -3.354 -0.937 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.830 -2.718 0.184 1.00 0.00 H new ATOM 0 HG LEU A 30 3.384 -2.250 0.530 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.035 -2.143 3.019 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.614 -1.555 2.122 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.603 -3.184 2.838 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.503 -3.812 2.111 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.148 -4.951 1.919 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.190 -4.564 0.529 1.00 0.00 H new ATOM 461 N LYS A 31 -0.177 -5.485 -1.566 1.00 0.00 N ATOM 462 CA LYS A 31 -1.449 -5.816 -2.275 1.00 0.00 C ATOM 463 C LYS A 31 -2.059 -7.036 -1.598 1.00 0.00 C ATOM 464 O LYS A 31 -3.241 -7.094 -1.320 1.00 0.00 O ATOM 465 CB LYS A 31 -1.035 -6.180 -3.702 1.00 0.00 C ATOM 466 CG LYS A 31 -2.198 -5.912 -4.665 1.00 0.00 C ATOM 467 CD LYS A 31 -3.262 -7.012 -4.521 1.00 0.00 C ATOM 468 CE LYS A 31 -2.636 -8.385 -4.803 1.00 0.00 C ATOM 469 NZ LYS A 31 -3.498 -9.005 -5.849 1.00 0.00 N ATOM 0 H LYS A 31 0.668 -5.576 -2.130 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.170 -4.999 -2.262 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.164 -5.596 -3.998 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.746 -7.230 -3.750 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.639 -4.938 -4.454 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.832 -5.881 -5.691 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.682 -6.994 -3.515 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.084 -6.828 -5.213 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.608 -8.284 -5.150 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.610 -8.997 -3.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.128 -9.947 -6.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.469 -9.096 -5.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.499 -8.405 -6.699 1.00 0.00 H new ATOM 483 N GLN A 32 -1.232 -8.010 -1.313 1.00 0.00 N ATOM 484 CA GLN A 32 -1.717 -9.245 -0.627 1.00 0.00 C ATOM 485 C GLN A 32 -2.410 -8.860 0.685 1.00 0.00 C ATOM 486 O GLN A 32 -3.443 -9.397 1.036 1.00 0.00 O ATOM 487 CB GLN A 32 -0.464 -10.067 -0.352 1.00 0.00 C ATOM 488 CG GLN A 32 -0.243 -11.062 -1.493 1.00 0.00 C ATOM 489 CD GLN A 32 0.474 -12.303 -0.957 1.00 0.00 C ATOM 490 OE1 GLN A 32 -0.132 -13.342 -0.785 1.00 0.00 O ATOM 491 NE2 GLN A 32 1.748 -12.238 -0.684 1.00 0.00 N ATOM 0 H GLN A 32 -0.235 -8.002 -1.528 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.437 -9.803 -1.225 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.400 -9.410 -0.256 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.566 -10.599 0.594 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.199 -11.344 -1.934 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.349 -10.600 -2.283 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.257 -11.366 -0.828 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.235 -13.059 -0.326 1.00 0.00 H new ATOM 500 N TYR A 33 -1.855 -7.903 1.390 1.00 0.00 N ATOM 501 CA TYR A 33 -2.486 -7.438 2.663 1.00 0.00 C ATOM 502 C TYR A 33 -3.863 -6.845 2.339 1.00 0.00 C ATOM 503 O TYR A 33 -4.829 -7.055 3.048 1.00 0.00 O ATOM 504 CB TYR A 33 -1.536 -6.362 3.205 1.00 0.00 C ATOM 505 CG TYR A 33 -2.129 -5.740 4.439 1.00 0.00 C ATOM 506 CD1 TYR A 33 -2.030 -6.405 5.660 1.00 0.00 C ATOM 507 CD2 TYR A 33 -2.788 -4.510 4.357 1.00 0.00 C ATOM 508 CE1 TYR A 33 -2.587 -5.843 6.807 1.00 0.00 C ATOM 509 CE2 TYR A 33 -3.346 -3.943 5.506 1.00 0.00 C ATOM 510 CZ TYR A 33 -3.246 -4.610 6.734 1.00 0.00 C ATOM 511 OH TYR A 33 -3.798 -4.053 7.870 1.00 0.00 O ATOM 0 H TYR A 33 -0.991 -7.424 1.137 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.633 -8.235 3.391 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.566 -6.802 3.438 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.365 -5.598 2.447 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.521 -7.356 5.717 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.866 -3.999 3.409 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -2.510 -6.359 7.753 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -3.854 -2.992 5.447 1.00 0.00 H new ATOM 0 HH TYR A 33 -4.217 -3.196 7.644 1.00 0.00 H new ATOM 521 N ILE A 34 -3.946 -6.119 1.257 1.00 0.00 N ATOM 522 CA ILE A 34 -5.247 -5.511 0.844 1.00 0.00 C ATOM 523 C ILE A 34 -6.223 -6.624 0.442 1.00 0.00 C ATOM 524 O ILE A 34 -7.425 -6.481 0.557 1.00 0.00 O ATOM 525 CB ILE A 34 -4.904 -4.625 -0.362 1.00 0.00 C ATOM 526 CG1 ILE A 34 -3.880 -3.545 0.068 1.00 0.00 C ATOM 527 CG2 ILE A 34 -6.184 -3.987 -0.933 1.00 0.00 C ATOM 528 CD1 ILE A 34 -4.563 -2.383 0.800 1.00 0.00 C ATOM 0 H ILE A 34 -3.163 -5.919 0.635 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.720 -4.937 1.641 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.457 -5.232 -1.149 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.128 -3.993 0.717 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.358 -3.166 -0.811 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.928 -3.361 -1.788 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.871 -4.771 -1.250 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.660 -3.377 -0.166 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.815 -1.644 1.087 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.297 -1.919 0.141 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.063 -2.759 1.693 1.00 0.00 H new ATOM 540 N ASN A 35 -5.704 -7.733 -0.029 1.00 0.00 N ATOM 541 CA ASN A 35 -6.586 -8.869 -0.443 1.00 0.00 C ATOM 542 C ASN A 35 -7.439 -9.338 0.740 1.00 0.00 C ATOM 543 O ASN A 35 -8.533 -9.841 0.566 1.00 0.00 O ATOM 544 CB ASN A 35 -5.629 -9.979 -0.885 1.00 0.00 C ATOM 545 CG ASN A 35 -6.412 -11.067 -1.620 1.00 0.00 C ATOM 546 OD1 ASN A 35 -7.187 -10.779 -2.510 1.00 0.00 O ATOM 547 ND2 ASN A 35 -6.243 -12.317 -1.283 1.00 0.00 N ATOM 0 H ASN A 35 -4.704 -7.900 -0.145 1.00 0.00 H new ATOM 0 HA ASN A 35 -7.274 -8.584 -1.239 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -4.857 -9.570 -1.536 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -5.123 -10.404 -0.018 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -6.761 -13.050 -1.767 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -5.593 -12.560 -0.536 1.00 0.00 H new ATOM 554 N ASP A 36 -6.943 -9.174 1.941 1.00 0.00 N ATOM 555 CA ASP A 36 -7.720 -9.606 3.143 1.00 0.00 C ATOM 556 C ASP A 36 -8.832 -8.597 3.441 1.00 0.00 C ATOM 557 O ASP A 36 -9.966 -8.965 3.682 1.00 0.00 O ATOM 558 CB ASP A 36 -6.704 -9.639 4.287 1.00 0.00 C ATOM 559 CG ASP A 36 -5.803 -10.866 4.135 1.00 0.00 C ATOM 560 OD1 ASP A 36 -6.234 -11.943 4.514 1.00 0.00 O ATOM 561 OD2 ASP A 36 -4.698 -10.708 3.644 1.00 0.00 O ATOM 0 H ASP A 36 -6.033 -8.759 2.141 1.00 0.00 H new ATOM 0 HA ASP A 36 -8.198 -10.575 2.998 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -6.103 -8.730 4.280 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -7.221 -9.671 5.246 1.00 0.00 H new ATOM 566 N ASN A 37 -8.511 -7.328 3.423 1.00 0.00 N ATOM 567 CA ASN A 37 -9.546 -6.285 3.701 1.00 0.00 C ATOM 568 C ASN A 37 -10.527 -6.192 2.529 1.00 0.00 C ATOM 569 O ASN A 37 -11.680 -5.844 2.700 1.00 0.00 O ATOM 570 CB ASN A 37 -8.769 -4.976 3.854 1.00 0.00 C ATOM 571 CG ASN A 37 -7.902 -5.040 5.112 1.00 0.00 C ATOM 572 OD1 ASN A 37 -7.309 -6.060 5.404 1.00 0.00 O ATOM 573 ND2 ASN A 37 -7.801 -3.986 5.875 1.00 0.00 N ATOM 0 H ASN A 37 -7.577 -6.969 3.228 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.131 -6.514 4.592 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.144 -4.807 2.977 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -9.461 -4.136 3.919 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.225 -4.018 6.716 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -8.298 -3.130 5.630 1.00 0.00 H new ATOM 580 N GLY A 38 -10.073 -6.502 1.340 1.00 0.00 N ATOM 581 CA GLY A 38 -10.970 -6.435 0.149 1.00 0.00 C ATOM 582 C GLY A 38 -11.073 -4.987 -0.332 1.00 0.00 C ATOM 583 O GLY A 38 -12.111 -4.551 -0.795 1.00 0.00 O ATOM 0 H GLY A 38 -9.117 -6.799 1.144 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -10.580 -7.067 -0.649 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -11.959 -6.816 0.404 1.00 0.00 H new ATOM 587 N ILE A 39 -10.004 -4.239 -0.223 1.00 0.00 N ATOM 588 CA ILE A 39 -10.032 -2.814 -0.672 1.00 0.00 C ATOM 589 C ILE A 39 -9.042 -2.604 -1.823 1.00 0.00 C ATOM 590 O ILE A 39 -7.985 -2.028 -1.646 1.00 0.00 O ATOM 591 CB ILE A 39 -9.617 -1.998 0.560 1.00 0.00 C ATOM 592 CG1 ILE A 39 -10.599 -2.255 1.716 1.00 0.00 C ATOM 593 CG2 ILE A 39 -9.612 -0.505 0.214 1.00 0.00 C ATOM 594 CD1 ILE A 39 -12.025 -1.858 1.308 1.00 0.00 C ATOM 0 H ILE A 39 -9.112 -4.554 0.158 1.00 0.00 H new ATOM 0 HA ILE A 39 -11.013 -2.515 -1.041 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.616 -2.303 0.866 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -10.574 -3.308 1.995 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -10.294 -1.686 2.594 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.317 0.071 1.091 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.905 -0.321 -0.595 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -10.610 -0.201 -0.100 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -12.707 -2.046 2.138 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -12.049 -0.799 1.052 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -12.333 -2.447 0.444 1.00 0.00 H new ATOM 606 N ASP A 40 -9.383 -3.063 -3.000 1.00 0.00 N ATOM 607 CA ASP A 40 -8.471 -2.891 -4.172 1.00 0.00 C ATOM 608 C ASP A 40 -9.167 -2.065 -5.259 1.00 0.00 C ATOM 609 O ASP A 40 -10.152 -2.488 -5.835 1.00 0.00 O ATOM 610 CB ASP A 40 -8.176 -4.311 -4.670 1.00 0.00 C ATOM 611 CG ASP A 40 -9.483 -5.023 -5.036 1.00 0.00 C ATOM 612 OD1 ASP A 40 -10.158 -5.483 -4.130 1.00 0.00 O ATOM 613 OD2 ASP A 40 -9.785 -5.095 -6.216 1.00 0.00 O ATOM 0 H ASP A 40 -10.256 -3.551 -3.201 1.00 0.00 H new ATOM 0 HA ASP A 40 -7.554 -2.363 -3.909 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -7.519 -4.271 -5.539 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -7.650 -4.873 -3.898 1.00 0.00 H new ATOM 618 N GLY A 41 -8.663 -0.888 -5.537 1.00 0.00 N ATOM 619 CA GLY A 41 -9.296 -0.029 -6.581 1.00 0.00 C ATOM 620 C GLY A 41 -8.219 0.762 -7.327 1.00 0.00 C ATOM 621 O GLY A 41 -7.771 0.365 -8.386 1.00 0.00 O ATOM 0 H GLY A 41 -7.841 -0.487 -5.086 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -9.857 -0.647 -7.282 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -10.008 0.655 -6.119 1.00 0.00 H new ATOM 625 N GLU A 42 -7.809 1.882 -6.786 1.00 0.00 N ATOM 626 CA GLU A 42 -6.767 2.709 -7.467 1.00 0.00 C ATOM 627 C GLU A 42 -5.681 3.131 -6.474 1.00 0.00 C ATOM 628 O GLU A 42 -5.947 3.818 -5.506 1.00 0.00 O ATOM 629 CB GLU A 42 -7.518 3.940 -7.991 1.00 0.00 C ATOM 630 CG GLU A 42 -7.669 3.846 -9.512 1.00 0.00 C ATOM 631 CD GLU A 42 -9.001 4.470 -9.933 1.00 0.00 C ATOM 632 OE1 GLU A 42 -9.025 5.667 -10.165 1.00 0.00 O ATOM 633 OE2 GLU A 42 -9.975 3.739 -10.016 1.00 0.00 O ATOM 0 H GLU A 42 -8.151 2.259 -5.902 1.00 0.00 H new ATOM 0 HA GLU A 42 -6.268 2.160 -8.265 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -8.500 4.005 -7.522 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -6.977 4.848 -7.725 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -6.843 4.361 -10.002 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.628 2.804 -9.828 1.00 0.00 H new ATOM 640 N TRP A 43 -4.457 2.731 -6.718 1.00 0.00 N ATOM 641 CA TRP A 43 -3.346 3.115 -5.800 1.00 0.00 C ATOM 642 C TRP A 43 -2.605 4.323 -6.374 1.00 0.00 C ATOM 643 O TRP A 43 -2.763 4.665 -7.531 1.00 0.00 O ATOM 644 CB TRP A 43 -2.390 1.918 -5.766 1.00 0.00 C ATOM 645 CG TRP A 43 -2.985 0.739 -5.056 1.00 0.00 C ATOM 646 CD1 TRP A 43 -4.299 0.403 -4.996 1.00 0.00 C ATOM 647 CD2 TRP A 43 -2.277 -0.279 -4.304 1.00 0.00 C ATOM 648 NE1 TRP A 43 -4.426 -0.770 -4.279 1.00 0.00 N ATOM 649 CE2 TRP A 43 -3.209 -1.222 -3.822 1.00 0.00 C ATOM 650 CE3 TRP A 43 -0.922 -0.471 -4.002 1.00 0.00 C ATOM 651 CZ2 TRP A 43 -2.811 -2.320 -3.066 1.00 0.00 C ATOM 652 CZ3 TRP A 43 -0.516 -1.573 -3.235 1.00 0.00 C ATOM 653 CH2 TRP A 43 -1.458 -2.495 -2.768 1.00 0.00 C ATOM 0 H TRP A 43 -4.182 2.155 -7.514 1.00 0.00 H new ATOM 0 HA TRP A 43 -3.718 3.370 -4.808 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.131 1.633 -6.786 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.464 2.209 -5.271 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -5.112 0.962 -5.437 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -5.313 -1.244 -4.109 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.186 0.233 -4.362 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -3.543 -3.031 -2.712 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.530 -1.710 -3.004 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.139 -3.341 -2.178 1.00 0.00 H new ATOM 664 N THR A 44 -1.777 4.951 -5.582 1.00 0.00 N ATOM 665 CA THR A 44 -0.993 6.120 -6.082 1.00 0.00 C ATOM 666 C THR A 44 0.340 6.186 -5.340 1.00 0.00 C ATOM 667 O THR A 44 0.390 6.107 -4.127 1.00 0.00 O ATOM 668 CB THR A 44 -1.835 7.364 -5.789 1.00 0.00 C ATOM 669 OG1 THR A 44 -2.016 7.499 -4.389 1.00 0.00 O ATOM 670 CG2 THR A 44 -3.198 7.247 -6.476 1.00 0.00 C ATOM 0 H THR A 44 -1.609 4.704 -4.607 1.00 0.00 H new ATOM 0 HA THR A 44 -0.780 6.043 -7.148 1.00 0.00 H new ATOM 0 HB THR A 44 -1.317 8.243 -6.173 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.391 6.908 -3.920 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.791 8.136 -6.262 1.00 0.00 H new ATOM 0 HG22 THR A 44 -3.056 7.156 -7.553 1.00 0.00 H new ATOM 0 HG23 THR A 44 -3.719 6.365 -6.103 1.00 0.00 H new ATOM 678 N TYR A 45 1.418 6.321 -6.063 1.00 0.00 N ATOM 679 CA TYR A 45 2.759 6.383 -5.411 1.00 0.00 C ATOM 680 C TYR A 45 3.131 7.843 -5.117 1.00 0.00 C ATOM 681 O TYR A 45 2.580 8.759 -5.698 1.00 0.00 O ATOM 682 CB TYR A 45 3.720 5.773 -6.438 1.00 0.00 C ATOM 683 CG TYR A 45 5.135 5.808 -5.906 1.00 0.00 C ATOM 684 CD1 TYR A 45 5.443 5.184 -4.692 1.00 0.00 C ATOM 685 CD2 TYR A 45 6.137 6.466 -6.628 1.00 0.00 C ATOM 686 CE1 TYR A 45 6.753 5.218 -4.200 1.00 0.00 C ATOM 687 CE2 TYR A 45 7.447 6.501 -6.137 1.00 0.00 C ATOM 688 CZ TYR A 45 7.755 5.877 -4.922 1.00 0.00 C ATOM 689 OH TYR A 45 9.046 5.911 -4.438 1.00 0.00 O ATOM 0 H TYR A 45 1.429 6.391 -7.081 1.00 0.00 H new ATOM 0 HA TYR A 45 2.790 5.851 -4.460 1.00 0.00 H new ATOM 0 HB2 TYR A 45 3.429 4.745 -6.655 1.00 0.00 H new ATOM 0 HB3 TYR A 45 3.661 6.325 -7.376 1.00 0.00 H new ATOM 0 HD1 TYR A 45 4.670 4.676 -4.135 1.00 0.00 H new ATOM 0 HD2 TYR A 45 5.899 6.947 -7.565 1.00 0.00 H new ATOM 0 HE1 TYR A 45 6.991 4.736 -3.263 1.00 0.00 H new ATOM 0 HE2 TYR A 45 8.220 7.009 -6.695 1.00 0.00 H new ATOM 0 HH TYR A 45 9.616 6.407 -5.062 1.00 0.00 H new ATOM 699 N ASP A 46 4.069 8.063 -4.228 1.00 0.00 N ATOM 700 CA ASP A 46 4.488 9.463 -3.904 1.00 0.00 C ATOM 701 C ASP A 46 6.010 9.529 -3.755 1.00 0.00 C ATOM 702 O ASP A 46 6.606 8.734 -3.052 1.00 0.00 O ATOM 703 CB ASP A 46 3.811 9.813 -2.572 1.00 0.00 C ATOM 704 CG ASP A 46 2.298 9.595 -2.676 1.00 0.00 C ATOM 705 OD1 ASP A 46 1.688 10.216 -3.531 1.00 0.00 O ATOM 706 OD2 ASP A 46 1.777 8.812 -1.899 1.00 0.00 O ATOM 0 H ASP A 46 4.563 7.334 -3.713 1.00 0.00 H new ATOM 0 HA ASP A 46 4.201 10.161 -4.691 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.221 9.195 -1.773 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.020 10.851 -2.311 1.00 0.00 H new ATOM 711 N ASP A 47 6.638 10.474 -4.406 1.00 0.00 N ATOM 712 CA ASP A 47 8.124 10.603 -4.302 1.00 0.00 C ATOM 713 C ASP A 47 8.529 11.227 -2.955 1.00 0.00 C ATOM 714 O ASP A 47 9.701 11.351 -2.656 1.00 0.00 O ATOM 715 CB ASP A 47 8.527 11.518 -5.460 1.00 0.00 C ATOM 716 CG ASP A 47 10.051 11.652 -5.502 1.00 0.00 C ATOM 717 OD1 ASP A 47 10.697 10.709 -5.929 1.00 0.00 O ATOM 718 OD2 ASP A 47 10.545 12.695 -5.106 1.00 0.00 O ATOM 0 H ASP A 47 6.186 11.163 -5.006 1.00 0.00 H new ATOM 0 HA ASP A 47 8.618 9.633 -4.354 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.162 11.111 -6.403 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.069 12.499 -5.338 1.00 0.00 H new ATOM 723 N ALA A 48 7.573 11.620 -2.140 1.00 0.00 N ATOM 724 CA ALA A 48 7.912 12.231 -0.816 1.00 0.00 C ATOM 725 C ALA A 48 8.746 11.256 0.021 1.00 0.00 C ATOM 726 O ALA A 48 9.933 11.441 0.209 1.00 0.00 O ATOM 727 CB ALA A 48 6.560 12.492 -0.143 1.00 0.00 C ATOM 0 H ALA A 48 6.575 11.543 -2.337 1.00 0.00 H new ATOM 0 HA ALA A 48 8.500 13.143 -0.921 1.00 0.00 H new ATOM 0 HB1 ALA A 48 6.722 12.941 0.837 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.971 13.170 -0.760 1.00 0.00 H new ATOM 0 HB3 ALA A 48 6.024 11.550 -0.026 1.00 0.00 H new ATOM 733 N THR A 49 8.127 10.218 0.519 1.00 0.00 N ATOM 734 CA THR A 49 8.862 9.215 1.344 1.00 0.00 C ATOM 735 C THR A 49 8.482 7.804 0.886 1.00 0.00 C ATOM 736 O THR A 49 8.304 6.907 1.688 1.00 0.00 O ATOM 737 CB THR A 49 8.391 9.464 2.781 1.00 0.00 C ATOM 738 OG1 THR A 49 9.056 8.566 3.658 1.00 0.00 O ATOM 739 CG2 THR A 49 6.877 9.245 2.873 1.00 0.00 C ATOM 0 H THR A 49 7.135 10.021 0.388 1.00 0.00 H new ATOM 0 HA THR A 49 9.945 9.305 1.255 1.00 0.00 H new ATOM 0 HB THR A 49 8.624 10.490 3.066 1.00 0.00 H new ATOM 0 HG1 THR A 49 8.974 7.652 3.314 1.00 0.00 H new ATOM 0 HG21 THR A 49 6.545 9.423 3.896 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.368 9.936 2.201 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.640 8.220 2.587 1.00 0.00 H new ATOM 747 N LYS A 50 8.337 7.616 -0.399 1.00 0.00 N ATOM 748 CA LYS A 50 7.944 6.278 -0.945 1.00 0.00 C ATOM 749 C LYS A 50 6.606 5.833 -0.349 1.00 0.00 C ATOM 750 O LYS A 50 6.463 4.716 0.112 1.00 0.00 O ATOM 751 CB LYS A 50 9.065 5.299 -0.560 1.00 0.00 C ATOM 752 CG LYS A 50 10.409 5.821 -1.078 1.00 0.00 C ATOM 753 CD LYS A 50 11.327 4.638 -1.399 1.00 0.00 C ATOM 754 CE LYS A 50 12.132 4.940 -2.666 1.00 0.00 C ATOM 755 NZ LYS A 50 13.509 4.455 -2.373 1.00 0.00 N ATOM 0 H LYS A 50 8.475 8.340 -1.104 1.00 0.00 H new ATOM 0 HA LYS A 50 7.817 6.315 -2.027 1.00 0.00 H new ATOM 0 HB2 LYS A 50 9.103 5.182 0.523 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.861 4.314 -0.980 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.256 6.429 -1.970 1.00 0.00 H new ATOM 0 HG3 LYS A 50 10.874 6.464 -0.330 1.00 0.00 H new ATOM 0 HD2 LYS A 50 12.002 4.451 -0.563 1.00 0.00 H new ATOM 0 HD3 LYS A 50 10.735 3.733 -1.539 1.00 0.00 H new ATOM 0 HE2 LYS A 50 11.710 4.430 -3.532 1.00 0.00 H new ATOM 0 HE3 LYS A 50 12.129 6.007 -2.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 14.120 4.628 -3.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 13.888 4.963 -1.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 13.482 3.435 -2.170 1.00 0.00 H new ATOM 769 N THR A 51 5.624 6.701 -0.366 1.00 0.00 N ATOM 770 CA THR A 51 4.287 6.334 0.187 1.00 0.00 C ATOM 771 C THR A 51 3.402 5.772 -0.925 1.00 0.00 C ATOM 772 O THR A 51 3.727 5.867 -2.094 1.00 0.00 O ATOM 773 CB THR A 51 3.694 7.637 0.730 1.00 0.00 C ATOM 774 OG1 THR A 51 4.582 8.201 1.682 1.00 0.00 O ATOM 775 CG2 THR A 51 2.346 7.350 1.395 1.00 0.00 C ATOM 0 H THR A 51 5.693 7.648 -0.740 1.00 0.00 H new ATOM 0 HA THR A 51 4.361 5.573 0.963 1.00 0.00 H new ATOM 0 HB THR A 51 3.549 8.338 -0.092 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.203 9.036 2.028 1.00 0.00 H new ATOM 0 HG21 THR A 51 1.926 8.279 1.781 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.663 6.919 0.662 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.488 6.647 2.216 1.00 0.00 H new ATOM 783 N TRP A 52 2.294 5.181 -0.568 1.00 0.00 N ATOM 784 CA TRP A 52 1.386 4.600 -1.593 1.00 0.00 C ATOM 785 C TRP A 52 -0.076 4.889 -1.240 1.00 0.00 C ATOM 786 O TRP A 52 -0.367 5.646 -0.333 1.00 0.00 O ATOM 787 CB TRP A 52 1.641 3.102 -1.525 1.00 0.00 C ATOM 788 CG TRP A 52 2.884 2.751 -2.271 1.00 0.00 C ATOM 789 CD1 TRP A 52 4.106 2.568 -1.723 1.00 0.00 C ATOM 790 CD2 TRP A 52 3.034 2.520 -3.692 1.00 0.00 C ATOM 791 NE1 TRP A 52 5.002 2.250 -2.730 1.00 0.00 N ATOM 792 CE2 TRP A 52 4.384 2.209 -3.965 1.00 0.00 C ATOM 793 CE3 TRP A 52 2.130 2.558 -4.756 1.00 0.00 C ATOM 794 CZ2 TRP A 52 4.823 1.942 -5.263 1.00 0.00 C ATOM 795 CZ3 TRP A 52 2.560 2.290 -6.066 1.00 0.00 C ATOM 796 CH2 TRP A 52 3.906 1.984 -6.319 1.00 0.00 C ATOM 0 H TRP A 52 1.979 5.076 0.396 1.00 0.00 H new ATOM 0 HA TRP A 52 1.567 5.017 -2.584 1.00 0.00 H new ATOM 0 HB2 TRP A 52 1.733 2.789 -0.485 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.792 2.563 -1.946 1.00 0.00 H new ATOM 0 HD1 TRP A 52 4.344 2.655 -0.673 1.00 0.00 H new ATOM 0 HE1 TRP A 52 5.994 2.069 -2.579 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.093 2.795 -4.570 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 5.860 1.705 -5.450 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 1.852 2.320 -6.881 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.234 1.781 -7.328 1.00 0.00 H new ATOM 807 N THR A 53 -0.995 4.278 -1.947 1.00 0.00 N ATOM 808 CA THR A 53 -2.445 4.496 -1.656 1.00 0.00 C ATOM 809 C THR A 53 -3.278 3.342 -2.227 1.00 0.00 C ATOM 810 O THR A 53 -2.777 2.501 -2.949 1.00 0.00 O ATOM 811 CB THR A 53 -2.806 5.814 -2.348 1.00 0.00 C ATOM 812 OG1 THR A 53 -1.844 6.806 -2.015 1.00 0.00 O ATOM 813 CG2 THR A 53 -4.189 6.276 -1.888 1.00 0.00 C ATOM 0 H THR A 53 -0.802 3.636 -2.715 1.00 0.00 H new ATOM 0 HA THR A 53 -2.646 4.536 -0.585 1.00 0.00 H new ATOM 0 HB THR A 53 -2.815 5.661 -3.427 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.976 7.593 -2.583 1.00 0.00 H new ATOM 0 HG21 THR A 53 -4.442 7.214 -2.382 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.930 5.519 -2.145 1.00 0.00 H new ATOM 0 HG23 THR A 53 -4.182 6.425 -0.808 1.00 0.00 H new ATOM 821 N VAL A 54 -4.544 3.293 -1.897 1.00 0.00 N ATOM 822 CA VAL A 54 -5.425 2.191 -2.403 1.00 0.00 C ATOM 823 C VAL A 54 -6.890 2.509 -2.071 1.00 0.00 C ATOM 824 O VAL A 54 -7.410 2.100 -1.050 1.00 0.00 O ATOM 825 CB VAL A 54 -4.941 0.912 -1.680 1.00 0.00 C ATOM 826 CG1 VAL A 54 -4.849 1.162 -0.176 1.00 0.00 C ATOM 827 CG2 VAL A 54 -5.910 -0.254 -1.930 1.00 0.00 C ATOM 0 H VAL A 54 -5.010 3.972 -1.295 1.00 0.00 H new ATOM 0 HA VAL A 54 -5.368 2.069 -3.485 1.00 0.00 H new ATOM 0 HB VAL A 54 -3.958 0.654 -2.075 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.507 0.255 0.323 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -4.143 1.970 0.016 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -5.831 1.439 0.207 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -5.550 -1.143 -1.412 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -6.899 0.009 -1.556 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -5.969 -0.456 -3.000 1.00 0.00 H new ATOM 837 N THR A 55 -7.554 3.235 -2.935 1.00 0.00 N ATOM 838 CA THR A 55 -8.984 3.587 -2.688 1.00 0.00 C ATOM 839 C THR A 55 -9.903 2.554 -3.344 1.00 0.00 C ATOM 840 O THR A 55 -9.704 2.169 -4.480 1.00 0.00 O ATOM 841 CB THR A 55 -9.169 4.958 -3.341 1.00 0.00 C ATOM 842 OG1 THR A 55 -8.054 5.782 -3.032 1.00 0.00 O ATOM 843 CG2 THR A 55 -10.448 5.608 -2.813 1.00 0.00 C ATOM 0 H THR A 55 -7.165 3.600 -3.804 1.00 0.00 H new ATOM 0 HA THR A 55 -9.230 3.602 -1.626 1.00 0.00 H new ATOM 0 HB THR A 55 -9.245 4.839 -4.422 1.00 0.00 H new ATOM 0 HG1 THR A 55 -8.170 6.660 -3.451 1.00 0.00 H new ATOM 0 HG21 THR A 55 -10.579 6.585 -3.279 1.00 0.00 H new ATOM 0 HG22 THR A 55 -11.303 4.975 -3.051 1.00 0.00 H new ATOM 0 HG23 THR A 55 -10.375 5.728 -1.732 1.00 0.00 H new ATOM 851 N GLU A 56 -10.908 2.104 -2.634 1.00 0.00 N ATOM 852 CA GLU A 56 -11.847 1.093 -3.214 1.00 0.00 C ATOM 853 C GLU A 56 -12.541 1.664 -4.454 1.00 0.00 C ATOM 854 O GLU A 56 -13.408 2.506 -4.288 1.00 0.00 O ATOM 855 CB GLU A 56 -12.871 0.811 -2.112 1.00 0.00 C ATOM 856 CG GLU A 56 -13.437 -0.599 -2.288 1.00 0.00 C ATOM 857 CD GLU A 56 -14.448 -0.603 -3.437 1.00 0.00 C ATOM 858 OE1 GLU A 56 -15.289 0.281 -3.463 1.00 0.00 O ATOM 859 OE2 GLU A 56 -14.363 -1.489 -4.271 1.00 0.00 O ATOM 860 OXT GLU A 56 -12.192 1.249 -5.547 1.00 0.00 O ATOM 0 H GLU A 56 -11.119 2.392 -1.679 1.00 0.00 H new ATOM 0 HA GLU A 56 -11.328 0.187 -3.526 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -12.402 0.906 -1.133 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -13.676 1.545 -2.153 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -12.631 -1.303 -2.496 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -13.917 -0.928 -1.366 1.00 0.00 H new