USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=13 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= -0.583 K(o=-0.58,f=-5.7!) USER MOD Set 1.2: A 55 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 44 THR OG1 : rot 180:sc= -0.688 USER MOD Set 2.2: A 53 THR OG1 : rot 141:sc= -0.108 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 178:sc= 0.121 (180deg=0.121) 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 90:sc= -0.466 USER MOD Single : A 25 THR OG1 : rot -160: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 K(o=0,f=-1.3) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 37 ASN : amide:sc= 0.0306 K(o=0.031,f=-0.89) USER MOD Single : A 45 TYR OH : rot 180:sc= -1.9 USER MOD Single : A 49 THR OG1 : rot -54:sc= 0.714 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= -2.01 USER MOD ----------------------------------------------------------------- ATOM 31 N PHE A 3 8.827 2.557 3.132 1.00 0.00 N ATOM 32 CA PHE A 3 7.707 2.623 2.143 1.00 0.00 C ATOM 33 C PHE A 3 6.411 3.029 2.850 1.00 0.00 C ATOM 34 O PHE A 3 6.268 2.850 4.044 1.00 0.00 O ATOM 35 CB PHE A 3 7.587 1.208 1.566 1.00 0.00 C ATOM 36 CG PHE A 3 8.887 0.819 0.897 1.00 0.00 C ATOM 37 CD1 PHE A 3 9.448 1.650 -0.083 1.00 0.00 C ATOM 38 CD2 PHE A 3 9.534 -0.371 1.259 1.00 0.00 C ATOM 39 CE1 PHE A 3 10.653 1.291 -0.697 1.00 0.00 C ATOM 40 CE2 PHE A 3 10.738 -0.728 0.642 1.00 0.00 C ATOM 41 CZ PHE A 3 11.298 0.103 -0.335 1.00 0.00 C ATOM 0 HA PHE A 3 7.891 3.359 1.360 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.349 0.500 2.360 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.770 1.166 0.846 1.00 0.00 H new ATOM 0 HD1 PHE A 3 8.950 2.567 -0.364 1.00 0.00 H new ATOM 0 HD2 PHE A 3 9.103 -1.012 2.014 1.00 0.00 H new ATOM 0 HE1 PHE A 3 11.086 1.932 -1.451 1.00 0.00 H new ATOM 0 HE2 PHE A 3 11.236 -1.645 0.920 1.00 0.00 H new ATOM 0 HZ PHE A 3 12.228 -0.173 -0.810 1.00 0.00 H new ATOM 51 N LYS A 4 5.471 3.580 2.123 1.00 0.00 N ATOM 52 CA LYS A 4 4.184 4.005 2.752 1.00 0.00 C ATOM 53 C LYS A 4 3.001 3.632 1.857 1.00 0.00 C ATOM 54 O LYS A 4 3.131 3.545 0.654 1.00 0.00 O ATOM 55 CB LYS A 4 4.285 5.527 2.874 1.00 0.00 C ATOM 56 CG LYS A 4 3.253 6.033 3.885 1.00 0.00 C ATOM 57 CD LYS A 4 3.181 7.566 3.829 1.00 0.00 C ATOM 58 CE LYS A 4 1.798 8.004 3.333 1.00 0.00 C ATOM 59 NZ LYS A 4 1.892 9.483 3.187 1.00 0.00 N ATOM 0 H LYS A 4 5.540 3.754 1.120 1.00 0.00 H new ATOM 0 HA LYS A 4 4.024 3.520 3.715 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.289 5.810 3.191 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.115 5.991 1.903 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.275 5.605 3.665 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.525 5.709 4.890 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.372 7.984 4.817 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.954 7.951 3.165 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.550 7.529 2.384 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.018 7.726 4.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.982 9.857 2.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.122 9.909 4.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.638 9.717 2.501 1.00 0.00 H new ATOM 73 N LEU A 5 1.848 3.432 2.441 1.00 0.00 N ATOM 74 CA LEU A 5 0.636 3.087 1.637 1.00 0.00 C ATOM 75 C LEU A 5 -0.615 3.568 2.374 1.00 0.00 C ATOM 76 O LEU A 5 -0.739 3.402 3.573 1.00 0.00 O ATOM 77 CB LEU A 5 0.630 1.559 1.513 1.00 0.00 C ATOM 78 CG LEU A 5 -0.067 1.147 0.201 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.787 0.118 -0.551 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.435 0.533 0.516 1.00 0.00 C ATOM 0 H LEU A 5 1.692 3.493 3.447 1.00 0.00 H new ATOM 0 HA LEU A 5 0.647 3.559 0.655 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.652 1.179 1.528 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.113 1.117 2.365 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.195 2.032 -0.422 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.285 -0.165 -1.476 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.759 0.553 -0.784 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.925 -0.765 0.072 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.926 0.242 -0.413 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.303 -0.346 1.147 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.051 1.265 1.038 1.00 0.00 H new ATOM 92 N ILE A 6 -1.535 4.170 1.668 1.00 0.00 N ATOM 93 CA ILE A 6 -2.777 4.675 2.323 1.00 0.00 C ATOM 94 C ILE A 6 -3.974 3.797 1.942 1.00 0.00 C ATOM 95 O ILE A 6 -4.147 3.430 0.795 1.00 0.00 O ATOM 96 CB ILE A 6 -2.936 6.102 1.786 1.00 0.00 C ATOM 97 CG1 ILE A 6 -1.736 6.951 2.242 1.00 0.00 C ATOM 98 CG2 ILE A 6 -4.242 6.723 2.301 1.00 0.00 C ATOM 99 CD1 ILE A 6 -1.690 7.037 3.773 1.00 0.00 C ATOM 0 H ILE A 6 -1.480 4.334 0.663 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.722 4.654 3.411 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.972 6.074 0.697 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.810 6.513 1.868 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.809 7.952 1.818 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.341 7.736 1.912 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.087 6.121 1.967 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.226 6.753 3.390 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.835 7.641 4.078 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.608 7.496 4.139 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.594 6.035 4.191 1.00 0.00 H new ATOM 111 N ILE A 7 -4.796 3.461 2.903 1.00 0.00 N ATOM 112 CA ILE A 7 -5.986 2.607 2.617 1.00 0.00 C ATOM 113 C ILE A 7 -7.155 3.478 2.148 1.00 0.00 C ATOM 114 O ILE A 7 -7.613 4.352 2.860 1.00 0.00 O ATOM 115 CB ILE A 7 -6.321 1.926 3.950 1.00 0.00 C ATOM 116 CG1 ILE A 7 -5.122 1.095 4.418 1.00 0.00 C ATOM 117 CG2 ILE A 7 -7.531 1.006 3.770 1.00 0.00 C ATOM 118 CD1 ILE A 7 -5.392 0.555 5.824 1.00 0.00 C ATOM 0 H ILE A 7 -4.693 3.743 3.878 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.793 1.879 1.829 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.551 2.689 4.693 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -4.946 0.270 3.728 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.220 1.707 4.419 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.766 0.524 4.719 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.388 1.593 3.439 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -7.302 0.245 3.024 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.539 -0.036 6.157 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.546 1.388 6.510 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -6.284 -0.072 5.808 1.00 0.00 H new ATOM 130 N ASN A 8 -7.640 3.242 0.956 1.00 0.00 N ATOM 131 CA ASN A 8 -8.783 4.048 0.434 1.00 0.00 C ATOM 132 C ASN A 8 -9.999 3.147 0.214 1.00 0.00 C ATOM 133 O ASN A 8 -10.579 3.118 -0.856 1.00 0.00 O ATOM 134 CB ASN A 8 -8.291 4.627 -0.894 1.00 0.00 C ATOM 135 CG ASN A 8 -7.416 5.853 -0.623 1.00 0.00 C ATOM 136 OD1 ASN A 8 -6.831 5.974 0.434 1.00 0.00 O ATOM 137 ND2 ASN A 8 -7.302 6.773 -1.541 1.00 0.00 N ATOM 0 H ASN A 8 -7.292 2.524 0.321 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.088 4.833 1.126 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.723 3.876 -1.442 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.140 4.904 -1.519 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.721 7.594 -1.371 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.794 6.671 -2.429 1.00 0.00 H new ATOM 144 N GLY A 9 -10.385 2.412 1.224 1.00 0.00 N ATOM 145 CA GLY A 9 -11.562 1.505 1.092 1.00 0.00 C ATOM 146 C GLY A 9 -12.846 2.295 1.340 1.00 0.00 C ATOM 147 O GLY A 9 -12.834 3.333 1.975 1.00 0.00 O ATOM 0 H GLY A 9 -9.933 2.401 2.138 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.582 1.061 0.097 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.484 0.685 1.805 1.00 0.00 H new ATOM 151 N LYS A 10 -13.954 1.812 0.837 1.00 0.00 N ATOM 152 CA LYS A 10 -15.254 2.526 1.030 1.00 0.00 C ATOM 153 C LYS A 10 -15.535 2.753 2.520 1.00 0.00 C ATOM 154 O LYS A 10 -16.197 3.701 2.897 1.00 0.00 O ATOM 155 CB LYS A 10 -16.312 1.602 0.425 1.00 0.00 C ATOM 156 CG LYS A 10 -16.090 1.494 -1.085 1.00 0.00 C ATOM 157 CD LYS A 10 -17.187 0.625 -1.703 1.00 0.00 C ATOM 158 CE LYS A 10 -17.282 0.915 -3.203 1.00 0.00 C ATOM 159 NZ LYS A 10 -17.913 -0.299 -3.790 1.00 0.00 N ATOM 0 H LYS A 10 -14.015 0.948 0.298 1.00 0.00 H new ATOM 0 HA LYS A 10 -15.248 3.509 0.559 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.254 0.615 0.884 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -17.310 1.990 0.630 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -16.100 2.486 -1.536 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -15.111 1.061 -1.289 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -16.966 -0.430 -1.539 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -18.143 0.829 -1.221 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -17.882 1.804 -3.396 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -16.297 1.095 -3.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -18.043 -0.163 -4.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -17.300 -1.123 -3.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -18.838 -0.461 -3.342 1.00 0.00 H new ATOM 173 N THR A 11 -15.036 1.886 3.364 1.00 0.00 N ATOM 174 CA THR A 11 -15.271 2.040 4.831 1.00 0.00 C ATOM 175 C THR A 11 -13.941 2.016 5.589 1.00 0.00 C ATOM 176 O THR A 11 -13.736 2.772 6.520 1.00 0.00 O ATOM 177 CB THR A 11 -16.132 0.837 5.220 1.00 0.00 C ATOM 178 OG1 THR A 11 -17.257 0.764 4.355 1.00 0.00 O ATOM 179 CG2 THR A 11 -16.606 0.991 6.665 1.00 0.00 C ATOM 0 H THR A 11 -14.475 1.076 3.099 1.00 0.00 H new ATOM 0 HA THR A 11 -15.755 2.986 5.074 1.00 0.00 H new ATOM 0 HB THR A 11 -15.543 -0.076 5.130 1.00 0.00 H new ATOM 0 HG1 THR A 11 -17.809 -0.007 4.601 1.00 0.00 H new ATOM 0 HG21 THR A 11 -17.219 0.133 6.940 1.00 0.00 H new ATOM 0 HG22 THR A 11 -15.742 1.047 7.327 1.00 0.00 H new ATOM 0 HG23 THR A 11 -17.195 1.903 6.759 1.00 0.00 H new ATOM 187 N LEU A 12 -13.040 1.151 5.198 1.00 0.00 N ATOM 188 CA LEU A 12 -11.720 1.069 5.894 1.00 0.00 C ATOM 189 C LEU A 12 -10.741 2.087 5.302 1.00 0.00 C ATOM 190 O LEU A 12 -10.734 2.332 4.110 1.00 0.00 O ATOM 191 CB LEU A 12 -11.229 -0.357 5.643 1.00 0.00 C ATOM 192 CG LEU A 12 -12.192 -1.351 6.293 1.00 0.00 C ATOM 193 CD1 LEU A 12 -12.258 -2.625 5.449 1.00 0.00 C ATOM 194 CD2 LEU A 12 -11.695 -1.697 7.699 1.00 0.00 C ATOM 0 H LEU A 12 -13.162 0.497 4.425 1.00 0.00 H new ATOM 0 HA LEU A 12 -11.801 1.292 6.958 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.163 -0.547 4.572 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.227 -0.485 6.052 1.00 0.00 H new ATOM 0 HG LEU A 12 -13.185 -0.906 6.357 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -12.945 -3.333 5.913 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -12.611 -2.380 4.447 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -11.265 -3.071 5.385 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -12.381 -2.406 8.163 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.702 -2.142 7.635 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -11.648 -0.790 8.302 1.00 0.00 H new ATOM 206 N LYS A 13 -9.916 2.678 6.129 1.00 0.00 N ATOM 207 CA LYS A 13 -8.930 3.682 5.627 1.00 0.00 C ATOM 208 C LYS A 13 -7.756 3.801 6.603 1.00 0.00 C ATOM 209 O LYS A 13 -7.664 3.066 7.568 1.00 0.00 O ATOM 210 CB LYS A 13 -9.707 5.001 5.557 1.00 0.00 C ATOM 211 CG LYS A 13 -10.075 5.310 4.102 1.00 0.00 C ATOM 212 CD LYS A 13 -11.464 5.949 4.048 1.00 0.00 C ATOM 213 CE LYS A 13 -11.538 6.915 2.863 1.00 0.00 C ATOM 214 NZ LYS A 13 -11.081 8.224 3.406 1.00 0.00 N ATOM 0 H LYS A 13 -9.883 2.507 7.134 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.512 3.404 4.659 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.610 4.934 6.164 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -9.105 5.811 5.969 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.337 5.983 3.665 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.062 4.394 3.511 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -12.227 5.177 3.949 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.667 6.481 4.977 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.901 6.584 2.043 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -12.553 6.983 2.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.104 8.940 2.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.710 8.517 4.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.110 8.131 3.765 1.00 0.00 H new ATOM 228 N GLY A 14 -6.860 4.725 6.359 1.00 0.00 N ATOM 229 CA GLY A 14 -5.690 4.901 7.268 1.00 0.00 C ATOM 230 C GLY A 14 -4.395 4.895 6.453 1.00 0.00 C ATOM 231 O GLY A 14 -4.397 5.171 5.268 1.00 0.00 O ATOM 0 H GLY A 14 -6.890 5.366 5.566 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.781 5.839 7.816 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.669 4.101 8.008 1.00 0.00 H new ATOM 235 N GLU A 15 -3.291 4.583 7.082 1.00 0.00 N ATOM 236 CA GLU A 15 -1.986 4.556 6.354 1.00 0.00 C ATOM 237 C GLU A 15 -1.100 3.430 6.897 1.00 0.00 C ATOM 238 O GLU A 15 -1.328 2.920 7.978 1.00 0.00 O ATOM 239 CB GLU A 15 -1.349 5.928 6.616 1.00 0.00 C ATOM 240 CG GLU A 15 -1.151 6.141 8.122 1.00 0.00 C ATOM 241 CD GLU A 15 -1.106 7.639 8.424 1.00 0.00 C ATOM 242 OE1 GLU A 15 -2.084 8.311 8.138 1.00 0.00 O ATOM 243 OE2 GLU A 15 -0.095 8.091 8.937 1.00 0.00 O ATOM 0 H GLU A 15 -3.237 4.345 8.072 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.112 4.370 5.288 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.390 5.996 6.103 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.984 6.715 6.210 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.964 5.672 8.676 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.226 5.665 8.449 1.00 0.00 H new ATOM 250 N THR A 16 -0.094 3.039 6.154 1.00 0.00 N ATOM 251 CA THR A 16 0.807 1.943 6.627 1.00 0.00 C ATOM 252 C THR A 16 2.171 2.027 5.936 1.00 0.00 C ATOM 253 O THR A 16 2.285 2.497 4.820 1.00 0.00 O ATOM 254 CB THR A 16 0.091 0.640 6.250 1.00 0.00 C ATOM 255 OG1 THR A 16 0.891 -0.466 6.643 1.00 0.00 O ATOM 256 CG2 THR A 16 -0.145 0.586 4.736 1.00 0.00 C ATOM 0 H THR A 16 0.142 3.431 5.242 1.00 0.00 H new ATOM 0 HA THR A 16 0.996 2.008 7.699 1.00 0.00 H new ATOM 0 HB THR A 16 -0.871 0.601 6.761 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.435 -1.300 6.405 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.654 -0.343 4.480 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.761 1.433 4.433 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.812 0.630 4.217 1.00 0.00 H new ATOM 264 N THR A 17 3.204 1.565 6.596 1.00 0.00 N ATOM 265 CA THR A 17 4.568 1.605 5.989 1.00 0.00 C ATOM 266 C THR A 17 5.304 0.295 6.267 1.00 0.00 C ATOM 267 O THR A 17 4.981 -0.422 7.195 1.00 0.00 O ATOM 268 CB THR A 17 5.288 2.763 6.681 1.00 0.00 C ATOM 269 OG1 THR A 17 5.357 2.506 8.077 1.00 0.00 O ATOM 270 CG2 THR A 17 4.533 4.073 6.439 1.00 0.00 C ATOM 0 H THR A 17 3.160 1.161 7.532 1.00 0.00 H new ATOM 0 HA THR A 17 4.527 1.737 4.908 1.00 0.00 H new ATOM 0 HB THR A 17 6.294 2.854 6.272 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.820 3.246 8.523 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.055 4.891 6.936 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.483 4.272 5.368 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.523 3.990 6.840 1.00 0.00 H new ATOM 278 N THR A 18 6.294 -0.018 5.471 1.00 0.00 N ATOM 279 CA THR A 18 7.058 -1.272 5.684 1.00 0.00 C ATOM 280 C THR A 18 8.547 -1.019 5.377 1.00 0.00 C ATOM 281 O THR A 18 8.918 0.015 4.856 1.00 0.00 O ATOM 282 CB THR A 18 6.387 -2.290 4.719 1.00 0.00 C ATOM 283 OG1 THR A 18 5.630 -3.215 5.484 1.00 0.00 O ATOM 284 CG2 THR A 18 7.419 -3.061 3.893 1.00 0.00 C ATOM 0 H THR A 18 6.603 0.547 4.680 1.00 0.00 H new ATOM 0 HA THR A 18 7.037 -1.648 6.707 1.00 0.00 H new ATOM 0 HB THR A 18 5.751 -1.734 4.030 1.00 0.00 H new ATOM 0 HG1 THR A 18 4.717 -2.877 5.595 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.907 -3.761 3.233 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.004 -2.361 3.296 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.082 -3.611 4.561 1.00 0.00 H new ATOM 292 N GLU A 19 9.389 -1.970 5.691 1.00 0.00 N ATOM 293 CA GLU A 19 10.847 -1.815 5.416 1.00 0.00 C ATOM 294 C GLU A 19 11.339 -3.008 4.593 1.00 0.00 C ATOM 295 O GLU A 19 11.222 -4.146 5.009 1.00 0.00 O ATOM 296 CB GLU A 19 11.509 -1.798 6.793 1.00 0.00 C ATOM 297 CG GLU A 19 13.018 -1.601 6.634 1.00 0.00 C ATOM 298 CD GLU A 19 13.714 -2.963 6.628 1.00 0.00 C ATOM 299 OE1 GLU A 19 13.449 -3.746 7.526 1.00 0.00 O ATOM 300 OE2 GLU A 19 14.501 -3.201 5.726 1.00 0.00 O ATOM 0 H GLU A 19 9.126 -2.853 6.129 1.00 0.00 H new ATOM 0 HA GLU A 19 11.077 -0.913 4.849 1.00 0.00 H new ATOM 0 HB2 GLU A 19 11.089 -0.996 7.400 1.00 0.00 H new ATOM 0 HB3 GLU A 19 11.307 -2.733 7.316 1.00 0.00 H new ATOM 0 HG2 GLU A 19 13.230 -1.069 5.707 1.00 0.00 H new ATOM 0 HG3 GLU A 19 13.403 -0.988 7.449 1.00 0.00 H new ATOM 307 N ALA A 20 11.878 -2.760 3.425 1.00 0.00 N ATOM 308 CA ALA A 20 12.365 -3.884 2.571 1.00 0.00 C ATOM 309 C ALA A 20 13.381 -3.383 1.541 1.00 0.00 C ATOM 310 O ALA A 20 13.680 -2.206 1.470 1.00 0.00 O ATOM 311 CB ALA A 20 11.112 -4.407 1.870 1.00 0.00 C ATOM 0 H ALA A 20 12.001 -1.829 3.027 1.00 0.00 H new ATOM 0 HA ALA A 20 12.869 -4.654 3.155 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.380 -5.239 1.219 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.393 -4.747 2.615 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.668 -3.609 1.275 1.00 0.00 H new ATOM 317 N VAL A 21 13.910 -4.277 0.743 1.00 0.00 N ATOM 318 CA VAL A 21 14.911 -3.872 -0.294 1.00 0.00 C ATOM 319 C VAL A 21 14.299 -2.857 -1.258 1.00 0.00 C ATOM 320 O VAL A 21 14.958 -1.938 -1.710 1.00 0.00 O ATOM 321 CB VAL A 21 15.267 -5.167 -1.043 1.00 0.00 C ATOM 322 CG1 VAL A 21 14.017 -5.763 -1.706 1.00 0.00 C ATOM 323 CG2 VAL A 21 16.317 -4.867 -2.117 1.00 0.00 C ATOM 0 H VAL A 21 13.692 -5.273 0.765 1.00 0.00 H new ATOM 0 HA VAL A 21 15.788 -3.403 0.151 1.00 0.00 H new ATOM 0 HB VAL A 21 15.666 -5.886 -0.328 1.00 0.00 H new ATOM 0 HG11 VAL A 21 14.286 -6.679 -2.232 1.00 0.00 H new ATOM 0 HG12 VAL A 21 13.272 -5.988 -0.942 1.00 0.00 H new ATOM 0 HG13 VAL A 21 13.604 -5.045 -2.415 1.00 0.00 H new ATOM 0 HG21 VAL A 21 16.568 -5.786 -2.647 1.00 0.00 H new ATOM 0 HG22 VAL A 21 15.918 -4.139 -2.823 1.00 0.00 H new ATOM 0 HG23 VAL A 21 17.213 -4.463 -1.647 1.00 0.00 H new ATOM 333 N ASP A 22 13.051 -3.039 -1.592 1.00 0.00 N ATOM 334 CA ASP A 22 12.392 -2.113 -2.549 1.00 0.00 C ATOM 335 C ASP A 22 10.880 -2.110 -2.313 1.00 0.00 C ATOM 336 O ASP A 22 10.333 -3.041 -1.750 1.00 0.00 O ATOM 337 CB ASP A 22 12.729 -2.707 -3.913 1.00 0.00 C ATOM 338 CG ASP A 22 12.148 -1.823 -5.018 1.00 0.00 C ATOM 339 OD1 ASP A 22 12.598 -0.696 -5.146 1.00 0.00 O ATOM 340 OD2 ASP A 22 11.262 -2.287 -5.718 1.00 0.00 O ATOM 0 H ASP A 22 12.459 -3.792 -1.241 1.00 0.00 H new ATOM 0 HA ASP A 22 12.723 -1.079 -2.451 1.00 0.00 H new ATOM 0 HB2 ASP A 22 13.810 -2.787 -4.029 1.00 0.00 H new ATOM 0 HB3 ASP A 22 12.325 -3.716 -3.991 1.00 0.00 H new ATOM 345 N ALA A 23 10.203 -1.073 -2.736 1.00 0.00 N ATOM 346 CA ALA A 23 8.722 -1.011 -2.534 1.00 0.00 C ATOM 347 C ALA A 23 8.041 -2.189 -3.234 1.00 0.00 C ATOM 348 O ALA A 23 6.980 -2.629 -2.831 1.00 0.00 O ATOM 349 CB ALA A 23 8.282 0.315 -3.158 1.00 0.00 C ATOM 0 H ALA A 23 10.610 -0.268 -3.212 1.00 0.00 H new ATOM 0 HA ALA A 23 8.451 -1.069 -1.480 1.00 0.00 H new ATOM 0 HB1 ALA A 23 7.204 0.429 -3.047 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.788 1.139 -2.655 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.541 0.322 -4.217 1.00 0.00 H new ATOM 355 N ALA A 24 8.649 -2.711 -4.272 1.00 0.00 N ATOM 356 CA ALA A 24 8.043 -3.875 -4.991 1.00 0.00 C ATOM 357 C ALA A 24 7.906 -5.056 -4.027 1.00 0.00 C ATOM 358 O ALA A 24 6.872 -5.692 -3.952 1.00 0.00 O ATOM 359 CB ALA A 24 9.020 -4.211 -6.119 1.00 0.00 C ATOM 0 H ALA A 24 9.537 -2.382 -4.652 1.00 0.00 H new ATOM 0 HA ALA A 24 7.049 -3.653 -5.379 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.639 -5.058 -6.690 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.127 -3.348 -6.777 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.991 -4.467 -5.695 1.00 0.00 H new ATOM 365 N THR A 25 8.942 -5.336 -3.278 1.00 0.00 N ATOM 366 CA THR A 25 8.884 -6.462 -2.300 1.00 0.00 C ATOM 367 C THR A 25 7.911 -6.105 -1.169 1.00 0.00 C ATOM 368 O THR A 25 7.041 -6.885 -0.815 1.00 0.00 O ATOM 369 CB THR A 25 10.324 -6.613 -1.772 1.00 0.00 C ATOM 370 OG1 THR A 25 11.144 -7.146 -2.802 1.00 0.00 O ATOM 371 CG2 THR A 25 10.358 -7.554 -0.559 1.00 0.00 C ATOM 0 H THR A 25 9.828 -4.831 -3.302 1.00 0.00 H new ATOM 0 HA THR A 25 8.529 -7.392 -2.744 1.00 0.00 H new ATOM 0 HB THR A 25 10.692 -5.634 -1.466 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.952 -7.537 -2.408 1.00 0.00 H new ATOM 0 HG21 THR A 25 11.383 -7.648 -0.200 1.00 0.00 H new ATOM 0 HG22 THR A 25 9.732 -7.147 0.235 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.984 -8.536 -0.849 1.00 0.00 H new ATOM 379 N ALA A 26 8.056 -4.934 -0.596 1.00 0.00 N ATOM 380 CA ALA A 26 7.146 -4.533 0.516 1.00 0.00 C ATOM 381 C ALA A 26 5.697 -4.538 0.033 1.00 0.00 C ATOM 382 O ALA A 26 4.856 -5.207 0.590 1.00 0.00 O ATOM 383 CB ALA A 26 7.565 -3.114 0.910 1.00 0.00 C ATOM 0 H ALA A 26 8.762 -4.244 -0.851 1.00 0.00 H new ATOM 0 HA ALA A 26 7.214 -5.220 1.360 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.933 -2.761 1.725 1.00 0.00 H new ATOM 0 HB2 ALA A 26 8.606 -3.119 1.234 1.00 0.00 H new ATOM 0 HB3 ALA A 26 7.455 -2.451 0.052 1.00 0.00 H new ATOM 389 N GLU A 27 5.410 -3.787 -1.004 1.00 0.00 N ATOM 390 CA GLU A 27 4.012 -3.707 -1.551 1.00 0.00 C ATOM 391 C GLU A 27 3.329 -5.084 -1.602 1.00 0.00 C ATOM 392 O GLU A 27 2.141 -5.196 -1.361 1.00 0.00 O ATOM 393 CB GLU A 27 4.173 -3.134 -2.961 1.00 0.00 C ATOM 394 CG GLU A 27 2.797 -2.906 -3.589 1.00 0.00 C ATOM 395 CD GLU A 27 2.930 -2.870 -5.112 1.00 0.00 C ATOM 396 OE1 GLU A 27 3.747 -3.611 -5.634 1.00 0.00 O ATOM 397 OE2 GLU A 27 2.214 -2.101 -5.732 1.00 0.00 O ATOM 0 H GLU A 27 6.093 -3.217 -1.503 1.00 0.00 H new ATOM 0 HA GLU A 27 3.377 -3.090 -0.916 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.724 -2.195 -2.921 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.755 -3.819 -3.577 1.00 0.00 H new ATOM 0 HG2 GLU A 27 2.114 -3.702 -3.292 1.00 0.00 H new ATOM 0 HG3 GLU A 27 2.372 -1.969 -3.228 1.00 0.00 H new ATOM 404 N LYS A 28 4.071 -6.130 -1.881 1.00 0.00 N ATOM 405 CA LYS A 28 3.451 -7.493 -1.905 1.00 0.00 C ATOM 406 C LYS A 28 2.950 -7.816 -0.498 1.00 0.00 C ATOM 407 O LYS A 28 1.842 -8.280 -0.309 1.00 0.00 O ATOM 408 CB LYS A 28 4.571 -8.453 -2.313 1.00 0.00 C ATOM 409 CG LYS A 28 5.102 -8.073 -3.696 1.00 0.00 C ATOM 410 CD LYS A 28 6.552 -8.547 -3.828 1.00 0.00 C ATOM 411 CE LYS A 28 6.578 -9.944 -4.453 1.00 0.00 C ATOM 412 NZ LYS A 28 6.682 -9.707 -5.919 1.00 0.00 N ATOM 0 H LYS A 28 5.069 -6.100 -2.091 1.00 0.00 H new ATOM 0 HA LYS A 28 2.610 -7.567 -2.594 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.378 -8.417 -1.581 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.198 -9.477 -2.326 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.486 -8.528 -4.472 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.046 -6.993 -3.836 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.119 -7.850 -4.446 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.030 -8.566 -2.849 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.424 -10.525 -4.086 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.676 -10.504 -4.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.705 -10.620 -6.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.860 -9.157 -6.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.554 -9.178 -6.124 1.00 0.00 H new ATOM 426 N VAL A 29 3.759 -7.531 0.490 1.00 0.00 N ATOM 427 CA VAL A 29 3.338 -7.771 1.903 1.00 0.00 C ATOM 428 C VAL A 29 2.207 -6.796 2.243 1.00 0.00 C ATOM 429 O VAL A 29 1.287 -7.130 2.965 1.00 0.00 O ATOM 430 CB VAL A 29 4.599 -7.493 2.747 1.00 0.00 C ATOM 431 CG1 VAL A 29 4.238 -7.272 4.226 1.00 0.00 C ATOM 432 CG2 VAL A 29 5.550 -8.687 2.638 1.00 0.00 C ATOM 0 H VAL A 29 4.695 -7.142 0.379 1.00 0.00 H new ATOM 0 HA VAL A 29 2.966 -8.779 2.085 1.00 0.00 H new ATOM 0 HB VAL A 29 5.076 -6.589 2.367 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.146 -7.078 4.797 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.566 -6.418 4.313 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.746 -8.163 4.617 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.443 -8.496 3.233 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.052 -9.583 3.008 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.833 -8.833 1.595 1.00 0.00 H new ATOM 442 N LEU A 30 2.277 -5.591 1.738 1.00 0.00 N ATOM 443 CA LEU A 30 1.207 -4.601 2.042 1.00 0.00 C ATOM 444 C LEU A 30 -0.094 -5.089 1.415 1.00 0.00 C ATOM 445 O LEU A 30 -1.162 -4.910 1.960 1.00 0.00 O ATOM 446 CB LEU A 30 1.682 -3.278 1.418 1.00 0.00 C ATOM 447 CG LEU A 30 2.770 -2.568 2.276 1.00 0.00 C ATOM 448 CD1 LEU A 30 2.123 -1.695 3.345 1.00 0.00 C ATOM 449 CD2 LEU A 30 3.716 -3.553 2.973 1.00 0.00 C ATOM 0 H LEU A 30 3.025 -5.254 1.132 1.00 0.00 H new ATOM 0 HA LEU A 30 1.025 -4.471 3.109 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.080 -3.473 0.422 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.829 -2.611 1.296 1.00 0.00 H new ATOM 0 HG LEU A 30 3.352 -1.963 1.581 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.899 -1.207 3.935 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.499 -0.939 2.869 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.507 -2.315 3.997 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.452 -3.000 3.556 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.142 -4.202 3.635 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.227 -4.159 2.224 1.00 0.00 H new ATOM 461 N LYS A 31 0.001 -5.754 0.289 1.00 0.00 N ATOM 462 CA LYS A 31 -1.224 -6.313 -0.361 1.00 0.00 C ATOM 463 C LYS A 31 -1.832 -7.341 0.584 1.00 0.00 C ATOM 464 O LYS A 31 -3.024 -7.369 0.820 1.00 0.00 O ATOM 465 CB LYS A 31 -0.728 -7.015 -1.625 1.00 0.00 C ATOM 466 CG LYS A 31 -1.851 -7.058 -2.669 1.00 0.00 C ATOM 467 CD LYS A 31 -2.881 -8.133 -2.290 1.00 0.00 C ATOM 468 CE LYS A 31 -2.193 -9.502 -2.184 1.00 0.00 C ATOM 469 NZ LYS A 31 -2.975 -10.406 -3.072 1.00 0.00 N ATOM 0 H LYS A 31 0.874 -5.933 -0.207 1.00 0.00 H new ATOM 0 HA LYS A 31 -1.970 -5.552 -0.590 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.137 -6.489 -2.029 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.402 -8.027 -1.386 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.336 -6.084 -2.733 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.435 -7.272 -3.654 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.352 -7.879 -1.341 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.672 -8.171 -3.039 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.152 -9.444 -2.501 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.194 -9.864 -1.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.561 -11.360 -3.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.961 -10.449 -2.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.951 -10.042 -4.046 1.00 0.00 H new ATOM 483 N GLN A 32 -0.993 -8.176 1.143 1.00 0.00 N ATOM 484 CA GLN A 32 -1.478 -9.210 2.106 1.00 0.00 C ATOM 485 C GLN A 32 -2.249 -8.526 3.240 1.00 0.00 C ATOM 486 O GLN A 32 -3.285 -8.993 3.673 1.00 0.00 O ATOM 487 CB GLN A 32 -0.219 -9.885 2.638 1.00 0.00 C ATOM 488 CG GLN A 32 0.124 -11.091 1.761 1.00 0.00 C ATOM 489 CD GLN A 32 -0.547 -12.343 2.328 1.00 0.00 C ATOM 490 OE1 GLN A 32 -1.673 -12.291 2.781 1.00 0.00 O ATOM 491 NE2 GLN A 32 0.101 -13.476 2.321 1.00 0.00 N ATOM 0 H GLN A 32 0.013 -8.186 0.972 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.151 -9.933 1.644 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.611 -9.178 2.643 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.373 -10.204 3.669 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.211 -10.917 0.739 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.204 -11.230 1.723 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.046 -13.520 1.941 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.338 -14.317 2.696 1.00 0.00 H new ATOM 500 N TYR A 33 -1.760 -7.395 3.691 1.00 0.00 N ATOM 501 CA TYR A 33 -2.473 -6.640 4.765 1.00 0.00 C ATOM 502 C TYR A 33 -3.828 -6.180 4.214 1.00 0.00 C ATOM 503 O TYR A 33 -4.843 -6.253 4.879 1.00 0.00 O ATOM 504 CB TYR A 33 -1.568 -5.442 5.078 1.00 0.00 C ATOM 505 CG TYR A 33 -2.244 -4.550 6.083 1.00 0.00 C ATOM 506 CD1 TYR A 33 -2.210 -4.887 7.434 1.00 0.00 C ATOM 507 CD2 TYR A 33 -2.913 -3.397 5.659 1.00 0.00 C ATOM 508 CE1 TYR A 33 -2.844 -4.074 8.372 1.00 0.00 C ATOM 509 CE2 TYR A 33 -3.548 -2.578 6.598 1.00 0.00 C ATOM 510 CZ TYR A 33 -3.514 -2.916 7.957 1.00 0.00 C ATOM 511 OH TYR A 33 -4.142 -2.111 8.885 1.00 0.00 O ATOM 0 H TYR A 33 -0.897 -6.964 3.360 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.661 -7.231 5.662 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.611 -5.788 5.469 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.357 -4.884 4.166 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.692 -5.779 7.755 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.939 -3.140 4.610 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -2.819 -4.337 9.419 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -4.064 -1.686 6.276 1.00 0.00 H new ATOM 0 HH TYR A 33 -4.557 -1.349 8.429 1.00 0.00 H new ATOM 521 N ILE A 34 -3.836 -5.724 2.989 1.00 0.00 N ATOM 522 CA ILE A 34 -5.109 -5.270 2.353 1.00 0.00 C ATOM 523 C ILE A 34 -6.050 -6.471 2.192 1.00 0.00 C ATOM 524 O ILE A 34 -7.258 -6.333 2.209 1.00 0.00 O ATOM 525 CB ILE A 34 -4.689 -4.717 0.983 1.00 0.00 C ATOM 526 CG1 ILE A 34 -3.719 -3.529 1.188 1.00 0.00 C ATOM 527 CG2 ILE A 34 -5.929 -4.294 0.175 1.00 0.00 C ATOM 528 CD1 ILE A 34 -4.472 -2.241 1.543 1.00 0.00 C ATOM 0 H ILE A 34 -3.009 -5.646 2.397 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.637 -4.520 2.942 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.175 -5.493 0.415 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.012 -3.769 1.982 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.137 -3.373 0.280 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.616 -3.904 -0.794 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.578 -5.157 0.026 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.472 -3.521 0.719 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.759 -1.428 1.680 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.160 -1.988 0.737 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.033 -2.390 2.466 1.00 0.00 H new ATOM 540 N ASN A 35 -5.494 -7.649 2.035 1.00 0.00 N ATOM 541 CA ASN A 35 -6.339 -8.873 1.872 1.00 0.00 C ATOM 542 C ASN A 35 -7.255 -9.054 3.087 1.00 0.00 C ATOM 543 O ASN A 35 -8.327 -9.621 2.986 1.00 0.00 O ATOM 544 CB ASN A 35 -5.347 -10.034 1.773 1.00 0.00 C ATOM 545 CG ASN A 35 -6.076 -11.289 1.291 1.00 0.00 C ATOM 546 OD1 ASN A 35 -6.647 -12.016 2.080 1.00 0.00 O ATOM 547 ND2 ASN A 35 -6.081 -11.577 0.018 1.00 0.00 N ATOM 0 H ASN A 35 -4.488 -7.815 2.013 1.00 0.00 H new ATOM 0 HA ASN A 35 -6.983 -8.811 0.995 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -4.542 -9.781 1.083 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -4.888 -10.218 2.744 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -6.564 -12.412 -0.314 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -5.602 -10.967 -0.645 1.00 0.00 H new ATOM 554 N ASP A 36 -6.838 -8.576 4.232 1.00 0.00 N ATOM 555 CA ASP A 36 -7.679 -8.715 5.460 1.00 0.00 C ATOM 556 C ASP A 36 -8.808 -7.680 5.446 1.00 0.00 C ATOM 557 O ASP A 36 -9.969 -8.016 5.579 1.00 0.00 O ATOM 558 CB ASP A 36 -6.728 -8.456 6.629 1.00 0.00 C ATOM 559 CG ASP A 36 -7.402 -8.871 7.938 1.00 0.00 C ATOM 560 OD1 ASP A 36 -8.056 -9.901 7.944 1.00 0.00 O ATOM 561 OD2 ASP A 36 -7.252 -8.152 8.912 1.00 0.00 O ATOM 0 H ASP A 36 -5.949 -8.094 4.370 1.00 0.00 H new ATOM 0 HA ASP A 36 -8.147 -9.697 5.529 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.803 -9.016 6.490 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.459 -7.400 6.665 1.00 0.00 H new ATOM 566 N ASN A 37 -8.471 -6.426 5.286 1.00 0.00 N ATOM 567 CA ASN A 37 -9.521 -5.361 5.261 1.00 0.00 C ATOM 568 C ASN A 37 -10.474 -5.590 4.085 1.00 0.00 C ATOM 569 O ASN A 37 -11.638 -5.239 4.141 1.00 0.00 O ATOM 570 CB ASN A 37 -8.760 -4.044 5.086 1.00 0.00 C ATOM 571 CG ASN A 37 -7.823 -3.833 6.277 1.00 0.00 C ATOM 572 OD1 ASN A 37 -8.114 -4.261 7.376 1.00 0.00 O ATOM 573 ND2 ASN A 37 -6.703 -3.187 6.103 1.00 0.00 N ATOM 0 H ASN A 37 -7.514 -6.092 5.171 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.125 -5.360 6.168 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.188 -4.063 4.159 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -9.462 -3.214 5.010 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.071 -3.041 6.890 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.459 -2.828 5.180 1.00 0.00 H new ATOM 580 N GLY A 38 -9.985 -6.177 3.022 1.00 0.00 N ATOM 581 CA GLY A 38 -10.853 -6.435 1.836 1.00 0.00 C ATOM 582 C GLY A 38 -10.943 -5.169 0.982 1.00 0.00 C ATOM 583 O GLY A 38 -11.973 -4.874 0.404 1.00 0.00 O ATOM 0 H GLY A 38 -9.019 -6.489 2.925 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -10.445 -7.256 1.246 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -11.848 -6.739 2.160 1.00 0.00 H new ATOM 587 N ILE A 39 -9.872 -4.422 0.898 1.00 0.00 N ATOM 588 CA ILE A 39 -9.887 -3.171 0.081 1.00 0.00 C ATOM 589 C ILE A 39 -8.816 -3.243 -1.012 1.00 0.00 C ATOM 590 O ILE A 39 -7.786 -2.600 -0.927 1.00 0.00 O ATOM 591 CB ILE A 39 -9.579 -2.039 1.071 1.00 0.00 C ATOM 592 CG1 ILE A 39 -10.637 -2.015 2.189 1.00 0.00 C ATOM 593 CG2 ILE A 39 -9.579 -0.694 0.338 1.00 0.00 C ATOM 594 CD1 ILE A 39 -12.038 -1.803 1.597 1.00 0.00 C ATOM 0 H ILE A 39 -8.986 -4.625 1.361 1.00 0.00 H new ATOM 0 HA ILE A 39 -10.842 -3.017 -0.421 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.597 -2.212 1.510 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -10.608 -2.952 2.745 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -10.410 -1.217 2.896 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.360 0.106 1.045 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.819 -0.706 -0.443 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -10.558 -0.524 -0.110 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -12.774 -1.789 2.401 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -12.067 -0.854 1.061 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -12.269 -2.616 0.908 1.00 0.00 H new ATOM 606 N ASP A 40 -9.055 -4.021 -2.036 1.00 0.00 N ATOM 607 CA ASP A 40 -8.060 -4.141 -3.143 1.00 0.00 C ATOM 608 C ASP A 40 -8.693 -3.696 -4.464 1.00 0.00 C ATOM 609 O ASP A 40 -9.453 -4.426 -5.072 1.00 0.00 O ATOM 610 CB ASP A 40 -7.699 -5.626 -3.193 1.00 0.00 C ATOM 611 CG ASP A 40 -6.314 -5.793 -3.821 1.00 0.00 C ATOM 612 OD1 ASP A 40 -6.230 -5.771 -5.038 1.00 0.00 O ATOM 613 OD2 ASP A 40 -5.360 -5.940 -3.074 1.00 0.00 O ATOM 0 H ASP A 40 -9.900 -4.580 -2.153 1.00 0.00 H new ATOM 0 HA ASP A 40 -7.181 -3.516 -2.982 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -7.708 -6.047 -2.188 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -8.442 -6.173 -3.774 1.00 0.00 H new ATOM 618 N GLY A 41 -8.388 -2.502 -4.907 1.00 0.00 N ATOM 619 CA GLY A 41 -8.974 -2.003 -6.185 1.00 0.00 C ATOM 620 C GLY A 41 -7.869 -1.430 -7.076 1.00 0.00 C ATOM 621 O GLY A 41 -7.336 -2.113 -7.930 1.00 0.00 O ATOM 0 H GLY A 41 -7.758 -1.852 -4.437 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -9.486 -2.815 -6.702 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -9.721 -1.236 -5.978 1.00 0.00 H new ATOM 625 N GLU A 42 -7.529 -0.179 -6.888 1.00 0.00 N ATOM 626 CA GLU A 42 -6.464 0.446 -7.730 1.00 0.00 C ATOM 627 C GLU A 42 -5.417 1.135 -6.851 1.00 0.00 C ATOM 628 O GLU A 42 -5.725 2.038 -6.097 1.00 0.00 O ATOM 629 CB GLU A 42 -7.196 1.480 -8.598 1.00 0.00 C ATOM 630 CG GLU A 42 -7.244 1.007 -10.059 1.00 0.00 C ATOM 631 CD GLU A 42 -8.680 0.632 -10.438 1.00 0.00 C ATOM 632 OE1 GLU A 42 -9.560 1.452 -10.232 1.00 0.00 O ATOM 633 OE2 GLU A 42 -8.875 -0.469 -10.926 1.00 0.00 O ATOM 0 H GLU A 42 -7.943 0.436 -6.188 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.934 -0.294 -8.330 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -8.208 1.629 -8.223 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -6.688 2.442 -8.536 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -6.879 1.795 -10.718 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -6.587 0.148 -10.194 1.00 0.00 H new ATOM 640 N TRP A 43 -4.179 0.719 -6.955 1.00 0.00 N ATOM 641 CA TRP A 43 -3.102 1.352 -6.140 1.00 0.00 C ATOM 642 C TRP A 43 -2.371 2.395 -6.987 1.00 0.00 C ATOM 643 O TRP A 43 -2.482 2.408 -8.199 1.00 0.00 O ATOM 644 CB TRP A 43 -2.125 0.227 -5.783 1.00 0.00 C ATOM 645 CG TRP A 43 -2.715 -0.745 -4.806 1.00 0.00 C ATOM 646 CD1 TRP A 43 -4.026 -1.076 -4.679 1.00 0.00 C ATOM 647 CD2 TRP A 43 -2.005 -1.531 -3.814 1.00 0.00 C ATOM 648 NE1 TRP A 43 -4.148 -2.033 -3.691 1.00 0.00 N ATOM 649 CE2 TRP A 43 -2.933 -2.337 -3.121 1.00 0.00 C ATOM 650 CE3 TRP A 43 -0.652 -1.619 -3.458 1.00 0.00 C ATOM 651 CZ2 TRP A 43 -2.533 -3.202 -2.108 1.00 0.00 C ATOM 652 CZ3 TRP A 43 -0.244 -2.487 -2.433 1.00 0.00 C ATOM 653 CH2 TRP A 43 -1.182 -3.276 -1.761 1.00 0.00 C ATOM 0 H TRP A 43 -3.870 -0.033 -7.571 1.00 0.00 H new ATOM 0 HA TRP A 43 -3.505 1.840 -5.252 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -1.836 -0.303 -6.691 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.216 0.657 -5.362 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -4.839 -0.660 -5.255 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -5.032 -2.462 -3.417 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.080 -1.016 -3.975 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -3.261 -3.812 -1.594 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.800 -2.546 -2.162 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -0.862 -3.943 -0.974 1.00 0.00 H new ATOM 664 N THR A 44 -1.605 3.250 -6.362 1.00 0.00 N ATOM 665 CA THR A 44 -0.837 4.275 -7.128 1.00 0.00 C ATOM 666 C THR A 44 0.455 4.603 -6.382 1.00 0.00 C ATOM 667 O THR A 44 0.447 4.863 -5.194 1.00 0.00 O ATOM 668 CB THR A 44 -1.735 5.510 -7.218 1.00 0.00 C ATOM 669 OG1 THR A 44 -2.002 6.001 -5.914 1.00 0.00 O ATOM 670 CG2 THR A 44 -3.051 5.150 -7.913 1.00 0.00 C ATOM 0 H THR A 44 -1.478 3.282 -5.350 1.00 0.00 H new ATOM 0 HA THR A 44 -0.567 3.921 -8.123 1.00 0.00 H new ATOM 0 HB THR A 44 -1.226 6.280 -7.797 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.576 6.793 -5.974 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.685 6.035 -7.973 1.00 0.00 H new ATOM 0 HG22 THR A 44 -2.843 4.784 -8.918 1.00 0.00 H new ATOM 0 HG23 THR A 44 -3.563 4.375 -7.343 1.00 0.00 H new ATOM 678 N TYR A 45 1.562 4.587 -7.073 1.00 0.00 N ATOM 679 CA TYR A 45 2.866 4.889 -6.414 1.00 0.00 C ATOM 680 C TYR A 45 3.104 6.407 -6.405 1.00 0.00 C ATOM 681 O TYR A 45 2.419 7.154 -7.077 1.00 0.00 O ATOM 682 CB TYR A 45 3.916 4.173 -7.280 1.00 0.00 C ATOM 683 CG TYR A 45 5.313 4.522 -6.808 1.00 0.00 C ATOM 684 CD1 TYR A 45 5.815 3.965 -5.626 1.00 0.00 C ATOM 685 CD2 TYR A 45 6.101 5.408 -7.553 1.00 0.00 C ATOM 686 CE1 TYR A 45 7.105 4.293 -5.190 1.00 0.00 C ATOM 687 CE2 TYR A 45 7.390 5.736 -7.118 1.00 0.00 C ATOM 688 CZ TYR A 45 7.892 5.179 -5.936 1.00 0.00 C ATOM 689 OH TYR A 45 9.163 5.503 -5.505 1.00 0.00 O ATOM 0 H TYR A 45 1.620 4.377 -8.069 1.00 0.00 H new ATOM 0 HA TYR A 45 2.904 4.557 -5.377 1.00 0.00 H new ATOM 0 HB2 TYR A 45 3.766 3.095 -7.228 1.00 0.00 H new ATOM 0 HB3 TYR A 45 3.795 4.462 -8.324 1.00 0.00 H new ATOM 0 HD1 TYR A 45 5.208 3.282 -5.050 1.00 0.00 H new ATOM 0 HD2 TYR A 45 5.713 5.839 -8.464 1.00 0.00 H new ATOM 0 HE1 TYR A 45 7.493 3.863 -4.278 1.00 0.00 H new ATOM 0 HE2 TYR A 45 7.997 6.419 -7.694 1.00 0.00 H new ATOM 0 HH TYR A 45 9.573 6.129 -6.138 1.00 0.00 H new ATOM 699 N ASP A 46 4.081 6.860 -5.658 1.00 0.00 N ATOM 700 CA ASP A 46 4.381 8.326 -5.614 1.00 0.00 C ATOM 701 C ASP A 46 5.892 8.540 -5.507 1.00 0.00 C ATOM 702 O ASP A 46 6.541 8.004 -4.627 1.00 0.00 O ATOM 703 CB ASP A 46 3.683 8.872 -4.361 1.00 0.00 C ATOM 704 CG ASP A 46 2.200 8.483 -4.368 1.00 0.00 C ATOM 705 OD1 ASP A 46 1.503 8.898 -5.279 1.00 0.00 O ATOM 706 OD2 ASP A 46 1.789 7.778 -3.461 1.00 0.00 O ATOM 0 H ASP A 46 4.684 6.278 -5.077 1.00 0.00 H new ATOM 0 HA ASP A 46 4.032 8.834 -6.513 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.165 8.478 -3.466 1.00 0.00 H new ATOM 0 HB3 ASP A 46 3.782 9.957 -4.325 1.00 0.00 H new ATOM 711 N ASP A 47 6.454 9.323 -6.392 1.00 0.00 N ATOM 712 CA ASP A 47 7.927 9.581 -6.342 1.00 0.00 C ATOM 713 C ASP A 47 8.280 10.504 -5.163 1.00 0.00 C ATOM 714 O ASP A 47 9.441 10.733 -4.880 1.00 0.00 O ATOM 715 CB ASP A 47 8.260 10.260 -7.673 1.00 0.00 C ATOM 716 CG ASP A 47 8.864 9.237 -8.639 1.00 0.00 C ATOM 717 OD1 ASP A 47 9.711 8.473 -8.207 1.00 0.00 O ATOM 718 OD2 ASP A 47 8.469 9.236 -9.793 1.00 0.00 O ATOM 0 H ASP A 47 5.958 9.795 -7.148 1.00 0.00 H new ATOM 0 HA ASP A 47 8.494 8.661 -6.198 1.00 0.00 H new ATOM 0 HB2 ASP A 47 7.359 10.695 -8.106 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.962 11.078 -7.509 1.00 0.00 H new ATOM 723 N ALA A 48 7.294 11.036 -4.474 1.00 0.00 N ATOM 724 CA ALA A 48 7.579 11.942 -3.315 1.00 0.00 C ATOM 725 C ALA A 48 8.461 11.230 -2.282 1.00 0.00 C ATOM 726 O ALA A 48 9.630 11.532 -2.134 1.00 0.00 O ATOM 727 CB ALA A 48 6.206 12.257 -2.713 1.00 0.00 C ATOM 0 H ALA A 48 6.304 10.881 -4.666 1.00 0.00 H new ATOM 0 HA ALA A 48 8.112 12.842 -3.621 1.00 0.00 H new ATOM 0 HB1 ALA A 48 6.328 12.918 -1.855 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.584 12.746 -3.463 1.00 0.00 H new ATOM 0 HB3 ALA A 48 5.728 11.331 -2.392 1.00 0.00 H new ATOM 733 N THR A 49 7.902 10.286 -1.573 1.00 0.00 N ATOM 734 CA THR A 49 8.686 9.539 -0.545 1.00 0.00 C ATOM 735 C THR A 49 8.390 8.042 -0.666 1.00 0.00 C ATOM 736 O THR A 49 8.256 7.344 0.321 1.00 0.00 O ATOM 737 CB THR A 49 8.189 10.084 0.799 1.00 0.00 C ATOM 738 OG1 THR A 49 8.902 9.455 1.855 1.00 0.00 O ATOM 739 CG2 THR A 49 6.692 9.796 0.948 1.00 0.00 C ATOM 0 H THR A 49 6.928 9.998 -1.662 1.00 0.00 H new ATOM 0 HA THR A 49 9.763 9.665 -0.658 1.00 0.00 H new ATOM 0 HB THR A 49 8.354 11.161 0.839 1.00 0.00 H new ATOM 0 HG1 THR A 49 8.837 8.482 1.760 1.00 0.00 H new ATOM 0 HG21 THR A 49 6.340 10.184 1.904 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.146 10.279 0.137 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.523 8.720 0.909 1.00 0.00 H new ATOM 747 N LYS A 50 8.265 7.556 -1.873 1.00 0.00 N ATOM 748 CA LYS A 50 7.952 6.109 -2.095 1.00 0.00 C ATOM 749 C LYS A 50 6.644 5.733 -1.391 1.00 0.00 C ATOM 750 O LYS A 50 6.567 4.744 -0.687 1.00 0.00 O ATOM 751 CB LYS A 50 9.136 5.315 -1.521 1.00 0.00 C ATOM 752 CG LYS A 50 10.433 5.745 -2.218 1.00 0.00 C ATOM 753 CD LYS A 50 10.744 4.784 -3.372 1.00 0.00 C ATOM 754 CE LYS A 50 11.825 3.790 -2.941 1.00 0.00 C ATOM 755 NZ LYS A 50 13.097 4.349 -3.476 1.00 0.00 N ATOM 0 H LYS A 50 8.367 8.105 -2.726 1.00 0.00 H new ATOM 0 HA LYS A 50 7.816 5.888 -3.154 1.00 0.00 H new ATOM 0 HB2 LYS A 50 9.215 5.486 -0.447 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.973 4.247 -1.662 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.334 6.762 -2.596 1.00 0.00 H new ATOM 0 HG3 LYS A 50 11.257 5.749 -1.504 1.00 0.00 H new ATOM 0 HD2 LYS A 50 9.841 4.249 -3.665 1.00 0.00 H new ATOM 0 HD3 LYS A 50 11.080 5.345 -4.244 1.00 0.00 H new ATOM 0 HE2 LYS A 50 11.862 3.693 -1.856 1.00 0.00 H new ATOM 0 HE3 LYS A 50 11.630 2.796 -3.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 13.886 3.722 -3.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 13.035 4.424 -4.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 13.259 5.293 -3.070 1.00 0.00 H new ATOM 769 N THR A 51 5.612 6.517 -1.591 1.00 0.00 N ATOM 770 CA THR A 51 4.296 6.215 -0.953 1.00 0.00 C ATOM 771 C THR A 51 3.438 5.384 -1.910 1.00 0.00 C ATOM 772 O THR A 51 3.767 5.230 -3.072 1.00 0.00 O ATOM 773 CB THR A 51 3.646 7.579 -0.703 1.00 0.00 C ATOM 774 OG1 THR A 51 4.499 8.367 0.112 1.00 0.00 O ATOM 775 CG2 THR A 51 2.301 7.390 0.001 1.00 0.00 C ATOM 0 H THR A 51 5.627 7.356 -2.171 1.00 0.00 H new ATOM 0 HA THR A 51 4.404 5.645 -0.030 1.00 0.00 H new ATOM 0 HB THR A 51 3.486 8.081 -1.657 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.084 9.241 0.271 1.00 0.00 H new ATOM 0 HG21 THR A 51 1.842 8.363 0.177 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.644 6.787 -0.626 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.457 6.885 0.954 1.00 0.00 H new ATOM 783 N TRP A 52 2.348 4.844 -1.431 1.00 0.00 N ATOM 784 CA TRP A 52 1.471 4.016 -2.307 1.00 0.00 C ATOM 785 C TRP A 52 -0.002 4.359 -2.077 1.00 0.00 C ATOM 786 O TRP A 52 -0.331 5.305 -1.386 1.00 0.00 O ATOM 787 CB TRP A 52 1.731 2.582 -1.870 1.00 0.00 C ATOM 788 CG TRP A 52 3.008 2.085 -2.455 1.00 0.00 C ATOM 789 CD1 TRP A 52 4.207 2.077 -1.834 1.00 0.00 C ATOM 790 CD2 TRP A 52 3.219 1.507 -3.764 1.00 0.00 C ATOM 791 NE1 TRP A 52 5.149 1.538 -2.695 1.00 0.00 N ATOM 792 CE2 TRP A 52 4.583 1.170 -3.902 1.00 0.00 C ATOM 793 CE3 TRP A 52 2.357 1.254 -4.834 1.00 0.00 C ATOM 794 CZ2 TRP A 52 5.076 0.596 -5.075 1.00 0.00 C ATOM 795 CZ3 TRP A 52 2.843 0.675 -6.018 1.00 0.00 C ATOM 796 CH2 TRP A 52 4.202 0.347 -6.138 1.00 0.00 C ATOM 0 H TRP A 52 2.027 4.942 -0.468 1.00 0.00 H new ATOM 0 HA TRP A 52 1.681 4.184 -3.363 1.00 0.00 H new ATOM 0 HB2 TRP A 52 1.777 2.529 -0.782 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.906 1.943 -2.186 1.00 0.00 H new ATOM 0 HD1 TRP A 52 4.400 2.432 -0.832 1.00 0.00 H new ATOM 0 HE1 TRP A 52 6.137 1.426 -2.467 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.310 1.505 -4.750 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 6.123 0.346 -5.161 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 2.168 0.482 -6.839 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.573 -0.097 -7.050 1.00 0.00 H new ATOM 807 N THR A 53 -0.890 3.581 -2.646 1.00 0.00 N ATOM 808 CA THR A 53 -2.350 3.831 -2.463 1.00 0.00 C ATOM 809 C THR A 53 -3.140 2.547 -2.738 1.00 0.00 C ATOM 810 O THR A 53 -2.591 1.555 -3.179 1.00 0.00 O ATOM 811 CB THR A 53 -2.711 4.914 -3.483 1.00 0.00 C ATOM 812 OG1 THR A 53 -1.738 5.948 -3.446 1.00 0.00 O ATOM 813 CG2 THR A 53 -4.085 5.497 -3.149 1.00 0.00 C ATOM 0 H THR A 53 -0.662 2.779 -3.233 1.00 0.00 H new ATOM 0 HA THR A 53 -2.588 4.144 -1.446 1.00 0.00 H new ATOM 0 HB THR A 53 -2.736 4.474 -4.480 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.559 6.261 -4.357 1.00 0.00 H new ATOM 0 HG21 THR A 53 -4.340 6.268 -3.876 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.834 4.706 -3.182 1.00 0.00 H new ATOM 0 HG23 THR A 53 -4.062 5.934 -2.151 1.00 0.00 H new ATOM 821 N VAL A 54 -4.421 2.558 -2.471 1.00 0.00 N ATOM 822 CA VAL A 54 -5.259 1.336 -2.702 1.00 0.00 C ATOM 823 C VAL A 54 -6.745 1.688 -2.542 1.00 0.00 C ATOM 824 O VAL A 54 -7.331 1.493 -1.494 1.00 0.00 O ATOM 825 CB VAL A 54 -4.797 0.316 -1.636 1.00 0.00 C ATOM 826 CG1 VAL A 54 -4.816 0.961 -0.251 1.00 0.00 C ATOM 827 CG2 VAL A 54 -5.719 -0.911 -1.623 1.00 0.00 C ATOM 0 H VAL A 54 -4.927 3.363 -2.101 1.00 0.00 H new ATOM 0 HA VAL A 54 -5.142 0.929 -3.706 1.00 0.00 H new ATOM 0 HB VAL A 54 -3.784 0.002 -1.886 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.489 0.235 0.493 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -4.144 1.819 -0.240 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -5.828 1.290 -0.017 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -5.376 -1.616 -0.866 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -6.737 -0.598 -1.393 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -5.699 -1.391 -2.601 1.00 0.00 H new ATOM 837 N THR A 55 -7.351 2.203 -3.582 1.00 0.00 N ATOM 838 CA THR A 55 -8.796 2.571 -3.511 1.00 0.00 C ATOM 839 C THR A 55 -9.665 1.388 -3.946 1.00 0.00 C ATOM 840 O THR A 55 -9.365 0.713 -4.912 1.00 0.00 O ATOM 841 CB THR A 55 -8.953 3.737 -4.489 1.00 0.00 C ATOM 842 OG1 THR A 55 -7.880 4.651 -4.307 1.00 0.00 O ATOM 843 CG2 THR A 55 -10.281 4.449 -4.230 1.00 0.00 C ATOM 0 H THR A 55 -6.904 2.385 -4.481 1.00 0.00 H new ATOM 0 HA THR A 55 -9.106 2.839 -2.501 1.00 0.00 H new ATOM 0 HB THR A 55 -8.941 3.359 -5.511 1.00 0.00 H new ATOM 0 HG1 THR A 55 -7.977 5.398 -4.933 1.00 0.00 H new ATOM 0 HG21 THR A 55 -10.391 5.279 -4.928 1.00 0.00 H new ATOM 0 HG22 THR A 55 -11.103 3.747 -4.369 1.00 0.00 H new ATOM 0 HG23 THR A 55 -10.297 4.829 -3.209 1.00 0.00 H new ATOM 851 N GLU A 56 -10.739 1.136 -3.240 1.00 0.00 N ATOM 852 CA GLU A 56 -11.633 -0.004 -3.611 1.00 0.00 C ATOM 853 C GLU A 56 -12.478 0.363 -4.834 1.00 0.00 C ATOM 854 O GLU A 56 -12.218 -0.182 -5.894 1.00 0.00 O ATOM 855 CB GLU A 56 -12.527 -0.228 -2.390 1.00 0.00 C ATOM 856 CG GLU A 56 -13.075 -1.657 -2.413 1.00 0.00 C ATOM 857 CD GLU A 56 -14.373 -1.694 -3.221 1.00 0.00 C ATOM 858 OE1 GLU A 56 -14.290 -1.702 -4.439 1.00 0.00 O ATOM 859 OE2 GLU A 56 -15.429 -1.713 -2.609 1.00 0.00 O ATOM 860 OXT GLU A 56 -13.369 1.183 -4.689 1.00 0.00 O ATOM 0 H GLU A 56 -11.035 1.670 -2.423 1.00 0.00 H new ATOM 0 HA GLU A 56 -11.069 -0.900 -3.870 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -11.959 -0.060 -1.475 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -13.349 0.488 -2.392 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -12.341 -2.332 -2.853 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -13.258 -2.004 -1.396 1.00 0.00 H new