USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=14 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= -0.802 K(o=-0.8,f=-6.6!) USER MOD Set 1.2: A 55 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 44 THR OG1 : rot 160:sc= -0.808 USER MOD Set 2.2: A 53 THR OG1 : rot 155:sc= -0.189 USER MOD Single : A 4 LYS NZ :NH3+ 177:sc= -0.361 (180deg=-0.386) USER MOD Single : A 10 LYS NZ :NH3+ -166:sc= -0.0693 (180deg=-0.248) 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= -0.444 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=-0.22) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.708 K(o=-0.71,f=-1.5!) USER MOD Single : A 37 ASN : amide:sc= -0.73 K(o=-0.73,f=-5.3!) USER MOD Single : A 45 TYR OH : rot 180:sc= -1.03 USER MOD Single : A 49 THR OG1 : rot -53:sc= 0.773 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot -160:sc= -1.83 USER MOD ----------------------------------------------------------------- ATOM 31 N PHE A 3 9.049 1.972 2.934 1.00 0.00 N ATOM 32 CA PHE A 3 7.871 2.076 2.017 1.00 0.00 C ATOM 33 C PHE A 3 6.600 2.362 2.823 1.00 0.00 C ATOM 34 O PHE A 3 6.482 1.966 3.967 1.00 0.00 O ATOM 35 CB PHE A 3 7.774 0.710 1.322 1.00 0.00 C ATOM 36 CG PHE A 3 9.090 0.373 0.648 1.00 0.00 C ATOM 37 CD1 PHE A 3 9.697 1.297 -0.212 1.00 0.00 C ATOM 38 CD2 PHE A 3 9.701 -0.865 0.887 1.00 0.00 C ATOM 39 CE1 PHE A 3 10.912 0.984 -0.832 1.00 0.00 C ATOM 40 CE2 PHE A 3 10.916 -1.177 0.267 1.00 0.00 C ATOM 41 CZ PHE A 3 11.522 -0.253 -0.593 1.00 0.00 C ATOM 0 HA PHE A 3 7.982 2.887 1.297 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.522 -0.060 2.051 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.972 0.725 0.584 1.00 0.00 H new ATOM 0 HD1 PHE A 3 9.227 2.252 -0.397 1.00 0.00 H new ATOM 0 HD2 PHE A 3 9.234 -1.579 1.550 1.00 0.00 H new ATOM 0 HE1 PHE A 3 11.379 1.697 -1.495 1.00 0.00 H new ATOM 0 HE2 PHE A 3 11.387 -2.131 0.452 1.00 0.00 H new ATOM 0 HZ PHE A 3 12.460 -0.495 -1.072 1.00 0.00 H new ATOM 51 N LYS A 4 5.650 3.047 2.234 1.00 0.00 N ATOM 52 CA LYS A 4 4.384 3.362 2.964 1.00 0.00 C ATOM 53 C LYS A 4 3.180 3.255 2.026 1.00 0.00 C ATOM 54 O LYS A 4 3.294 3.453 0.834 1.00 0.00 O ATOM 55 CB LYS A 4 4.544 4.806 3.441 1.00 0.00 C ATOM 56 CG LYS A 4 3.414 5.148 4.414 1.00 0.00 C ATOM 57 CD LYS A 4 3.595 6.578 4.923 1.00 0.00 C ATOM 58 CE LYS A 4 2.225 7.188 5.235 1.00 0.00 C ATOM 59 NZ LYS A 4 2.079 7.065 6.712 1.00 0.00 N ATOM 0 H LYS A 4 5.697 3.401 1.279 1.00 0.00 H new ATOM 0 HA LYS A 4 4.212 2.669 3.788 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.510 4.934 3.929 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.524 5.486 2.590 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.449 5.047 3.917 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.417 4.450 5.251 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.218 6.581 5.817 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.110 7.179 4.174 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.175 8.230 4.918 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.428 6.658 4.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.186 7.507 7.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.073 6.060 6.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.875 7.542 7.181 1.00 0.00 H new ATOM 73 N LEU A 5 2.026 2.957 2.566 1.00 0.00 N ATOM 74 CA LEU A 5 0.798 2.848 1.725 1.00 0.00 C ATOM 75 C LEU A 5 -0.421 3.301 2.530 1.00 0.00 C ATOM 76 O LEU A 5 -0.553 2.992 3.699 1.00 0.00 O ATOM 77 CB LEU A 5 0.676 1.365 1.360 1.00 0.00 C ATOM 78 CG LEU A 5 -0.042 1.221 0.004 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.762 0.302 -0.922 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.437 0.627 0.221 1.00 0.00 C ATOM 0 H LEU A 5 1.882 2.783 3.561 1.00 0.00 H new ATOM 0 HA LEU A 5 0.854 3.474 0.834 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.665 0.911 1.308 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.122 0.834 2.134 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.130 2.205 -0.456 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.246 0.207 -1.877 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.753 0.726 -1.085 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.860 -0.682 -0.463 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.943 0.526 -0.739 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.346 -0.354 0.688 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.016 1.285 0.869 1.00 0.00 H new ATOM 92 N ILE A 6 -1.308 4.034 1.911 1.00 0.00 N ATOM 93 CA ILE A 6 -2.522 4.517 2.630 1.00 0.00 C ATOM 94 C ILE A 6 -3.766 3.788 2.109 1.00 0.00 C ATOM 95 O ILE A 6 -3.950 3.631 0.916 1.00 0.00 O ATOM 96 CB ILE A 6 -2.582 6.016 2.315 1.00 0.00 C ATOM 97 CG1 ILE A 6 -1.336 6.706 2.897 1.00 0.00 C ATOM 98 CG2 ILE A 6 -3.851 6.637 2.916 1.00 0.00 C ATOM 99 CD1 ILE A 6 -1.304 6.558 4.424 1.00 0.00 C ATOM 0 H ILE A 6 -1.243 4.320 0.934 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.484 4.331 3.703 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.607 6.154 1.234 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.436 6.269 2.464 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.339 7.762 2.628 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.880 7.702 2.684 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.730 6.150 2.494 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.845 6.501 3.997 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.416 7.052 4.819 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.195 7.016 4.853 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.278 5.500 4.687 1.00 0.00 H new ATOM 111 N ILE A 7 -4.615 3.344 2.998 1.00 0.00 N ATOM 112 CA ILE A 7 -5.850 2.621 2.571 1.00 0.00 C ATOM 113 C ILE A 7 -6.966 3.626 2.265 1.00 0.00 C ATOM 114 O ILE A 7 -7.308 4.456 3.086 1.00 0.00 O ATOM 115 CB ILE A 7 -6.226 1.736 3.765 1.00 0.00 C ATOM 116 CG1 ILE A 7 -5.083 0.760 4.059 1.00 0.00 C ATOM 117 CG2 ILE A 7 -7.495 0.942 3.441 1.00 0.00 C ATOM 118 CD1 ILE A 7 -5.344 0.055 5.391 1.00 0.00 C ATOM 0 H ILE A 7 -4.506 3.451 4.006 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.697 2.033 1.666 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.404 2.367 4.636 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -5.002 0.026 3.257 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.134 1.296 4.099 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.759 0.314 4.292 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.312 1.632 3.232 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -7.318 0.314 2.568 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.531 -0.640 5.600 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.404 0.795 6.189 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -6.284 -0.494 5.334 1.00 0.00 H new ATOM 130 N ASN A 8 -7.534 3.551 1.088 1.00 0.00 N ATOM 131 CA ASN A 8 -8.631 4.493 0.718 1.00 0.00 C ATOM 132 C ASN A 8 -9.899 3.709 0.370 1.00 0.00 C ATOM 133 O ASN A 8 -10.472 3.874 -0.690 1.00 0.00 O ATOM 134 CB ASN A 8 -8.109 5.249 -0.506 1.00 0.00 C ATOM 135 CG ASN A 8 -7.132 6.337 -0.056 1.00 0.00 C ATOM 136 OD1 ASN A 8 -6.519 6.226 0.986 1.00 0.00 O ATOM 137 ND2 ASN A 8 -6.961 7.392 -0.804 1.00 0.00 N ATOM 0 H ASN A 8 -7.284 2.875 0.366 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.890 5.171 1.531 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.612 4.559 -1.188 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.940 5.695 -1.053 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.312 8.124 -0.513 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.476 7.485 -1.679 1.00 0.00 H new ATOM 144 N GLY A 9 -10.335 2.855 1.261 1.00 0.00 N ATOM 145 CA GLY A 9 -11.564 2.051 0.996 1.00 0.00 C ATOM 146 C GLY A 9 -12.802 2.868 1.367 1.00 0.00 C ATOM 147 O GLY A 9 -12.731 3.797 2.148 1.00 0.00 O ATOM 0 H GLY A 9 -9.891 2.680 2.162 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.605 1.767 -0.056 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.538 1.128 1.575 1.00 0.00 H new ATOM 151 N LYS A 10 -13.937 2.528 0.806 1.00 0.00 N ATOM 152 CA LYS A 10 -15.191 3.280 1.114 1.00 0.00 C ATOM 153 C LYS A 10 -15.467 3.274 2.622 1.00 0.00 C ATOM 154 O LYS A 10 -15.953 4.243 3.175 1.00 0.00 O ATOM 155 CB LYS A 10 -16.301 2.539 0.364 1.00 0.00 C ATOM 156 CG LYS A 10 -16.031 2.605 -1.142 1.00 0.00 C ATOM 157 CD LYS A 10 -17.265 2.121 -1.910 1.00 0.00 C ATOM 158 CE LYS A 10 -18.081 3.325 -2.391 1.00 0.00 C ATOM 159 NZ LYS A 10 -19.217 3.428 -1.433 1.00 0.00 N ATOM 0 H LYS A 10 -14.048 1.759 0.146 1.00 0.00 H new ATOM 0 HA LYS A 10 -15.122 4.325 0.811 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.345 1.500 0.691 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -17.269 2.986 0.591 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -15.787 3.627 -1.433 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -15.169 1.988 -1.394 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -16.960 1.513 -2.762 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -17.878 1.487 -1.269 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -17.480 4.235 -2.390 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -18.437 3.179 -3.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -19.942 4.065 -1.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -19.630 2.486 -1.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -18.874 3.805 -0.527 1.00 0.00 H new ATOM 173 N THR A 11 -15.156 2.190 3.287 1.00 0.00 N ATOM 174 CA THR A 11 -15.393 2.113 4.760 1.00 0.00 C ATOM 175 C THR A 11 -14.136 1.617 5.489 1.00 0.00 C ATOM 176 O THR A 11 -14.201 1.203 6.632 1.00 0.00 O ATOM 177 CB THR A 11 -16.537 1.111 4.924 1.00 0.00 C ATOM 178 OG1 THR A 11 -17.536 1.373 3.947 1.00 0.00 O ATOM 179 CG2 THR A 11 -17.141 1.246 6.322 1.00 0.00 C ATOM 0 H THR A 11 -14.747 1.353 2.872 1.00 0.00 H new ATOM 0 HA THR A 11 -15.634 3.087 5.185 1.00 0.00 H new ATOM 0 HB THR A 11 -16.155 0.098 4.793 1.00 0.00 H new ATOM 0 HG1 THR A 11 -18.270 0.731 4.049 1.00 0.00 H new ATOM 0 HG21 THR A 11 -17.956 0.531 6.437 1.00 0.00 H new ATOM 0 HG22 THR A 11 -16.374 1.046 7.070 1.00 0.00 H new ATOM 0 HG23 THR A 11 -17.524 2.258 6.457 1.00 0.00 H new ATOM 187 N LEU A 12 -12.995 1.655 4.842 1.00 0.00 N ATOM 188 CA LEU A 12 -11.737 1.188 5.499 1.00 0.00 C ATOM 189 C LEU A 12 -10.566 2.084 5.085 1.00 0.00 C ATOM 190 O LEU A 12 -10.356 2.338 3.914 1.00 0.00 O ATOM 191 CB LEU A 12 -11.525 -0.236 4.988 1.00 0.00 C ATOM 192 CG LEU A 12 -12.489 -1.186 5.701 1.00 0.00 C ATOM 193 CD1 LEU A 12 -12.473 -2.548 5.005 1.00 0.00 C ATOM 194 CD2 LEU A 12 -12.054 -1.354 7.158 1.00 0.00 C ATOM 0 H LEU A 12 -12.883 1.990 3.885 1.00 0.00 H new ATOM 0 HA LEU A 12 -11.801 1.224 6.587 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.690 -0.275 3.911 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.495 -0.547 5.164 1.00 0.00 H new ATOM 0 HG LEU A 12 -13.497 -0.773 5.667 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -13.160 -3.224 5.513 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -12.782 -2.430 3.967 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -11.465 -2.962 5.038 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -12.740 -2.031 7.667 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -11.046 -1.767 7.191 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -12.065 -0.384 7.655 1.00 0.00 H new ATOM 206 N LYS A 13 -9.806 2.563 6.037 1.00 0.00 N ATOM 207 CA LYS A 13 -8.648 3.445 5.703 1.00 0.00 C ATOM 208 C LYS A 13 -7.502 3.223 6.694 1.00 0.00 C ATOM 209 O LYS A 13 -7.565 2.355 7.545 1.00 0.00 O ATOM 210 CB LYS A 13 -9.190 4.870 5.817 1.00 0.00 C ATOM 211 CG LYS A 13 -10.114 5.161 4.633 1.00 0.00 C ATOM 212 CD LYS A 13 -10.564 6.622 4.683 1.00 0.00 C ATOM 213 CE LYS A 13 -11.759 6.757 5.629 1.00 0.00 C ATOM 214 NZ LYS A 13 -12.590 7.847 5.044 1.00 0.00 N ATOM 0 H LYS A 13 -9.938 2.381 7.032 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.248 3.239 4.710 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.734 4.990 6.754 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.366 5.584 5.833 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.595 4.961 3.696 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.981 4.501 4.664 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.744 7.254 5.023 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.837 6.964 3.685 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.319 5.824 5.693 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.436 7.005 6.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -13.430 7.999 5.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.032 8.724 5.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -12.888 7.579 4.084 1.00 0.00 H new ATOM 228 N GLY A 14 -6.455 4.001 6.584 1.00 0.00 N ATOM 229 CA GLY A 14 -5.296 3.847 7.510 1.00 0.00 C ATOM 230 C GLY A 14 -3.999 3.819 6.699 1.00 0.00 C ATOM 231 O GLY A 14 -4.020 3.766 5.484 1.00 0.00 O ATOM 0 H GLY A 14 -6.354 4.740 5.888 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.274 4.671 8.223 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.397 2.928 8.087 1.00 0.00 H new ATOM 235 N GLU A 15 -2.871 3.854 7.363 1.00 0.00 N ATOM 236 CA GLU A 15 -1.565 3.830 6.634 1.00 0.00 C ATOM 237 C GLU A 15 -0.791 2.552 6.976 1.00 0.00 C ATOM 238 O GLU A 15 -1.130 1.843 7.905 1.00 0.00 O ATOM 239 CB GLU A 15 -0.808 5.072 7.121 1.00 0.00 C ATOM 240 CG GLU A 15 -0.633 5.018 8.643 1.00 0.00 C ATOM 241 CD GLU A 15 0.380 6.078 9.079 1.00 0.00 C ATOM 242 OE1 GLU A 15 -0.016 7.223 9.223 1.00 0.00 O ATOM 243 OE2 GLU A 15 1.534 5.727 9.261 1.00 0.00 O ATOM 0 H GLU A 15 -2.798 3.898 8.379 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.697 3.838 5.552 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.167 5.127 6.637 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.354 5.973 6.841 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.590 5.190 9.136 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.292 4.028 8.945 1.00 0.00 H new ATOM 250 N THR A 16 0.245 2.256 6.230 1.00 0.00 N ATOM 251 CA THR A 16 1.044 1.022 6.509 1.00 0.00 C ATOM 252 C THR A 16 2.398 1.083 5.795 1.00 0.00 C ATOM 253 O THR A 16 2.514 1.633 4.719 1.00 0.00 O ATOM 254 CB THR A 16 0.200 -0.136 5.964 1.00 0.00 C ATOM 255 OG1 THR A 16 0.896 -1.359 6.163 1.00 0.00 O ATOM 256 CG2 THR A 16 -0.066 0.062 4.467 1.00 0.00 C ATOM 0 H THR A 16 0.572 2.814 5.441 1.00 0.00 H new ATOM 0 HA THR A 16 1.256 0.907 7.572 1.00 0.00 H new ATOM 0 HB THR A 16 -0.753 -0.162 6.493 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.358 -2.102 5.817 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.666 -0.767 4.091 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.603 0.998 4.314 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.882 0.096 3.930 1.00 0.00 H new ATOM 264 N THR A 17 3.417 0.513 6.386 1.00 0.00 N ATOM 265 CA THR A 17 4.765 0.525 5.742 1.00 0.00 C ATOM 266 C THR A 17 5.397 -0.864 5.818 1.00 0.00 C ATOM 267 O THR A 17 5.046 -1.667 6.662 1.00 0.00 O ATOM 268 CB THR A 17 5.597 1.520 6.549 1.00 0.00 C ATOM 269 OG1 THR A 17 5.535 1.179 7.927 1.00 0.00 O ATOM 270 CG2 THR A 17 5.054 2.935 6.347 1.00 0.00 C ATOM 0 H THR A 17 3.373 0.039 7.288 1.00 0.00 H new ATOM 0 HA THR A 17 4.707 0.802 4.689 1.00 0.00 H new ATOM 0 HB THR A 17 6.632 1.483 6.210 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.070 1.816 8.446 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.651 3.640 6.925 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.105 3.197 5.290 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.018 2.978 6.682 1.00 0.00 H new ATOM 278 N THR A 18 6.326 -1.149 4.943 1.00 0.00 N ATOM 279 CA THR A 18 6.987 -2.477 4.957 1.00 0.00 C ATOM 280 C THR A 18 8.486 -2.297 4.647 1.00 0.00 C ATOM 281 O THR A 18 8.884 -1.345 4.003 1.00 0.00 O ATOM 282 CB THR A 18 6.220 -3.287 3.875 1.00 0.00 C ATOM 283 OG1 THR A 18 5.383 -4.234 4.522 1.00 0.00 O ATOM 284 CG2 THR A 18 7.171 -4.031 2.935 1.00 0.00 C ATOM 0 H THR A 18 6.653 -0.512 4.217 1.00 0.00 H new ATOM 0 HA THR A 18 6.952 -2.996 5.915 1.00 0.00 H new ATOM 0 HB THR A 18 5.637 -2.586 3.278 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.009 -3.838 5.337 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.592 -4.584 2.195 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.817 -3.314 2.429 1.00 0.00 H new ATOM 0 HG23 THR A 18 7.782 -4.726 3.511 1.00 0.00 H new ATOM 292 N GLU A 19 9.304 -3.216 5.089 1.00 0.00 N ATOM 293 CA GLU A 19 10.767 -3.119 4.813 1.00 0.00 C ATOM 294 C GLU A 19 11.171 -4.201 3.810 1.00 0.00 C ATOM 295 O GLU A 19 10.944 -5.376 4.032 1.00 0.00 O ATOM 296 CB GLU A 19 11.448 -3.352 6.162 1.00 0.00 C ATOM 297 CG GLU A 19 12.704 -2.483 6.252 1.00 0.00 C ATOM 298 CD GLU A 19 13.770 -3.210 7.074 1.00 0.00 C ATOM 299 OE1 GLU A 19 13.608 -3.287 8.281 1.00 0.00 O ATOM 300 OE2 GLU A 19 14.729 -3.678 6.483 1.00 0.00 O ATOM 0 H GLU A 19 9.020 -4.032 5.631 1.00 0.00 H new ATOM 0 HA GLU A 19 11.049 -2.157 4.385 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.764 -3.108 6.975 1.00 0.00 H new ATOM 0 HB3 GLU A 19 11.711 -4.404 6.272 1.00 0.00 H new ATOM 0 HG2 GLU A 19 13.083 -2.269 5.253 1.00 0.00 H new ATOM 0 HG3 GLU A 19 12.464 -1.525 6.714 1.00 0.00 H new ATOM 307 N ALA A 20 11.755 -3.813 2.705 1.00 0.00 N ATOM 308 CA ALA A 20 12.162 -4.819 1.679 1.00 0.00 C ATOM 309 C ALA A 20 13.246 -4.247 0.762 1.00 0.00 C ATOM 310 O ALA A 20 13.707 -3.137 0.948 1.00 0.00 O ATOM 311 CB ALA A 20 10.886 -5.100 0.885 1.00 0.00 C ATOM 0 H ALA A 20 11.967 -2.844 2.469 1.00 0.00 H new ATOM 0 HA ALA A 20 12.578 -5.720 2.129 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.096 -5.833 0.106 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.120 -5.491 1.554 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.531 -4.176 0.428 1.00 0.00 H new ATOM 317 N VAL A 21 13.650 -5.003 -0.227 1.00 0.00 N ATOM 318 CA VAL A 21 14.705 -4.517 -1.169 1.00 0.00 C ATOM 319 C VAL A 21 14.204 -3.296 -1.936 1.00 0.00 C ATOM 320 O VAL A 21 14.940 -2.366 -2.205 1.00 0.00 O ATOM 321 CB VAL A 21 14.956 -5.686 -2.140 1.00 0.00 C ATOM 322 CG1 VAL A 21 13.692 -6.008 -2.950 1.00 0.00 C ATOM 323 CG2 VAL A 21 16.090 -5.314 -3.099 1.00 0.00 C ATOM 0 H VAL A 21 13.294 -5.938 -0.424 1.00 0.00 H new ATOM 0 HA VAL A 21 15.613 -4.221 -0.644 1.00 0.00 H new ATOM 0 HB VAL A 21 15.229 -6.566 -1.558 1.00 0.00 H new ATOM 0 HG11 VAL A 21 13.896 -6.837 -3.628 1.00 0.00 H new ATOM 0 HG12 VAL A 21 12.885 -6.284 -2.271 1.00 0.00 H new ATOM 0 HG13 VAL A 21 13.396 -5.132 -3.527 1.00 0.00 H new ATOM 0 HG21 VAL A 21 16.270 -6.140 -3.787 1.00 0.00 H new ATOM 0 HG22 VAL A 21 15.812 -4.424 -3.664 1.00 0.00 H new ATOM 0 HG23 VAL A 21 16.997 -5.113 -2.529 1.00 0.00 H new ATOM 333 N ASP A 22 12.959 -3.324 -2.312 1.00 0.00 N ATOM 334 CA ASP A 22 12.368 -2.211 -3.098 1.00 0.00 C ATOM 335 C ASP A 22 10.863 -2.129 -2.838 1.00 0.00 C ATOM 336 O ASP A 22 10.273 -3.040 -2.285 1.00 0.00 O ATOM 337 CB ASP A 22 12.646 -2.602 -4.552 1.00 0.00 C ATOM 338 CG ASP A 22 14.154 -2.623 -4.816 1.00 0.00 C ATOM 339 OD1 ASP A 22 14.787 -1.602 -4.603 1.00 0.00 O ATOM 340 OD2 ASP A 22 14.649 -3.660 -5.225 1.00 0.00 O ATOM 0 H ASP A 22 12.314 -4.086 -2.103 1.00 0.00 H new ATOM 0 HA ASP A 22 12.783 -1.236 -2.841 1.00 0.00 H new ATOM 0 HB2 ASP A 22 12.220 -3.583 -4.760 1.00 0.00 H new ATOM 0 HB3 ASP A 22 12.162 -1.895 -5.225 1.00 0.00 H new ATOM 345 N ALA A 23 10.239 -1.050 -3.232 1.00 0.00 N ATOM 346 CA ALA A 23 8.766 -0.912 -3.009 1.00 0.00 C ATOM 347 C ALA A 23 8.008 -1.897 -3.902 1.00 0.00 C ATOM 348 O ALA A 23 6.922 -2.333 -3.570 1.00 0.00 O ATOM 349 CB ALA A 23 8.426 0.537 -3.381 1.00 0.00 C ATOM 0 H ALA A 23 10.683 -0.259 -3.698 1.00 0.00 H new ATOM 0 HA ALA A 23 8.483 -1.132 -1.980 1.00 0.00 H new ATOM 0 HB1 ALA A 23 7.359 0.708 -3.241 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.989 1.218 -2.743 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.688 0.716 -4.424 1.00 0.00 H new ATOM 355 N ALA A 24 8.578 -2.260 -5.026 1.00 0.00 N ATOM 356 CA ALA A 24 7.894 -3.231 -5.936 1.00 0.00 C ATOM 357 C ALA A 24 7.665 -4.552 -5.198 1.00 0.00 C ATOM 358 O ALA A 24 6.585 -5.112 -5.226 1.00 0.00 O ATOM 359 CB ALA A 24 8.853 -3.431 -7.112 1.00 0.00 C ATOM 0 H ALA A 24 9.485 -1.926 -5.352 1.00 0.00 H new ATOM 0 HA ALA A 24 6.921 -2.872 -6.271 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.416 -4.133 -7.822 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.026 -2.475 -7.607 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.800 -3.827 -6.746 1.00 0.00 H new ATOM 365 N THR A 25 8.676 -5.041 -4.526 1.00 0.00 N ATOM 366 CA THR A 25 8.530 -6.319 -3.766 1.00 0.00 C ATOM 367 C THR A 25 7.580 -6.106 -2.581 1.00 0.00 C ATOM 368 O THR A 25 6.660 -6.878 -2.363 1.00 0.00 O ATOM 369 CB THR A 25 9.952 -6.664 -3.284 1.00 0.00 C ATOM 370 OG1 THR A 25 10.742 -7.049 -4.400 1.00 0.00 O ATOM 371 CG2 THR A 25 9.912 -7.817 -2.270 1.00 0.00 C ATOM 0 H THR A 25 9.598 -4.609 -4.471 1.00 0.00 H new ATOM 0 HA THR A 25 8.110 -7.124 -4.369 1.00 0.00 H new ATOM 0 HB THR A 25 10.384 -5.787 -2.802 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.594 -7.419 -4.086 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.925 -8.047 -1.941 1.00 0.00 H new ATOM 0 HG22 THR A 25 9.308 -7.525 -1.411 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.474 -8.698 -2.738 1.00 0.00 H new ATOM 379 N ALA A 26 7.803 -5.069 -1.810 1.00 0.00 N ATOM 380 CA ALA A 26 6.920 -4.815 -0.634 1.00 0.00 C ATOM 381 C ALA A 26 5.474 -4.633 -1.092 1.00 0.00 C ATOM 382 O ALA A 26 4.588 -5.333 -0.652 1.00 0.00 O ATOM 383 CB ALA A 26 7.438 -3.524 0.007 1.00 0.00 C ATOM 0 H ALA A 26 8.554 -4.392 -1.945 1.00 0.00 H new ATOM 0 HA ALA A 26 6.938 -5.647 0.070 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.830 -3.281 0.879 1.00 0.00 H new ATOM 0 HB2 ALA A 26 8.475 -3.661 0.314 1.00 0.00 H new ATOM 0 HB3 ALA A 26 7.378 -2.710 -0.715 1.00 0.00 H new ATOM 389 N GLU A 27 5.239 -3.690 -1.974 1.00 0.00 N ATOM 390 CA GLU A 27 3.848 -3.420 -2.478 1.00 0.00 C ATOM 391 C GLU A 27 3.078 -4.716 -2.775 1.00 0.00 C ATOM 392 O GLU A 27 1.885 -4.796 -2.548 1.00 0.00 O ATOM 393 CB GLU A 27 4.043 -2.606 -3.759 1.00 0.00 C ATOM 394 CG GLU A 27 2.682 -2.164 -4.300 1.00 0.00 C ATOM 395 CD GLU A 27 2.786 -1.922 -5.807 1.00 0.00 C ATOM 396 OE1 GLU A 27 3.826 -1.456 -6.242 1.00 0.00 O ATOM 397 OE2 GLU A 27 1.823 -2.207 -6.501 1.00 0.00 O ATOM 0 H GLU A 27 5.959 -3.087 -2.373 1.00 0.00 H new ATOM 0 HA GLU A 27 3.256 -2.892 -1.731 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.665 -1.734 -3.556 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.565 -3.204 -4.506 1.00 0.00 H new ATOM 0 HG2 GLU A 27 1.932 -2.927 -4.094 1.00 0.00 H new ATOM 0 HG3 GLU A 27 2.357 -1.254 -3.796 1.00 0.00 H new ATOM 404 N LYS A 28 3.752 -5.739 -3.248 1.00 0.00 N ATOM 405 CA LYS A 28 3.047 -7.032 -3.517 1.00 0.00 C ATOM 406 C LYS A 28 2.520 -7.576 -2.190 1.00 0.00 C ATOM 407 O LYS A 28 1.383 -7.994 -2.081 1.00 0.00 O ATOM 408 CB LYS A 28 4.106 -7.970 -4.101 1.00 0.00 C ATOM 409 CG LYS A 28 4.659 -7.381 -5.400 1.00 0.00 C ATOM 410 CD LYS A 28 6.073 -7.916 -5.639 1.00 0.00 C ATOM 411 CE LYS A 28 6.004 -9.162 -6.524 1.00 0.00 C ATOM 412 NZ LYS A 28 7.204 -9.076 -7.402 1.00 0.00 N ATOM 0 H LYS A 28 4.750 -5.734 -3.457 1.00 0.00 H new ATOM 0 HA LYS A 28 2.206 -6.924 -4.202 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.914 -8.114 -3.383 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.671 -8.951 -4.292 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.012 -7.645 -6.236 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.675 -6.293 -5.341 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.687 -7.152 -6.116 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.547 -8.158 -4.688 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.017 -10.073 -5.925 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.086 -9.179 -7.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.227 -9.897 -8.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.161 -8.202 -7.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.063 -9.068 -6.816 1.00 0.00 H new ATOM 426 N VAL A 29 3.340 -7.530 -1.170 1.00 0.00 N ATOM 427 CA VAL A 29 2.896 -7.998 0.176 1.00 0.00 C ATOM 428 C VAL A 29 1.819 -7.038 0.689 1.00 0.00 C ATOM 429 O VAL A 29 0.881 -7.441 1.349 1.00 0.00 O ATOM 430 CB VAL A 29 4.164 -7.949 1.054 1.00 0.00 C ATOM 431 CG1 VAL A 29 3.804 -7.974 2.549 1.00 0.00 C ATOM 432 CG2 VAL A 29 5.045 -9.158 0.731 1.00 0.00 C ATOM 0 H VAL A 29 4.300 -7.187 -1.213 1.00 0.00 H new ATOM 0 HA VAL A 29 2.467 -9.000 0.174 1.00 0.00 H new ATOM 0 HB VAL A 29 4.695 -7.021 0.841 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.717 -7.939 3.144 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.182 -7.112 2.788 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.258 -8.890 2.777 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.943 -9.129 1.348 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.493 -10.075 0.936 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.327 -9.132 -0.321 1.00 0.00 H new ATOM 442 N LEU A 30 1.957 -5.770 0.397 1.00 0.00 N ATOM 443 CA LEU A 30 0.943 -4.790 0.874 1.00 0.00 C ATOM 444 C LEU A 30 -0.386 -5.094 0.189 1.00 0.00 C ATOM 445 O LEU A 30 -1.442 -4.933 0.764 1.00 0.00 O ATOM 446 CB LEU A 30 1.492 -3.408 0.477 1.00 0.00 C ATOM 447 CG LEU A 30 2.620 -2.914 1.432 1.00 0.00 C ATOM 448 CD1 LEU A 30 2.026 -2.164 2.619 1.00 0.00 C ATOM 449 CD2 LEU A 30 3.489 -4.054 1.979 1.00 0.00 C ATOM 0 H LEU A 30 2.724 -5.375 -0.148 1.00 0.00 H new ATOM 0 HA LEU A 30 0.768 -4.832 1.949 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.877 -3.453 -0.542 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.677 -2.684 0.478 1.00 0.00 H new ATOM 0 HG LEU A 30 3.250 -2.259 0.830 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.829 -1.827 3.275 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.464 -1.302 2.260 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.360 -2.827 3.172 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.255 -3.644 2.637 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.865 -4.751 2.539 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.965 -4.578 1.150 1.00 0.00 H new ATOM 461 N LYS A 31 -0.332 -5.585 -1.026 1.00 0.00 N ATOM 462 CA LYS A 31 -1.588 -5.961 -1.743 1.00 0.00 C ATOM 463 C LYS A 31 -2.253 -7.090 -0.968 1.00 0.00 C ATOM 464 O LYS A 31 -3.444 -7.091 -0.729 1.00 0.00 O ATOM 465 CB LYS A 31 -1.136 -6.478 -3.109 1.00 0.00 C ATOM 466 CG LYS A 31 -2.262 -6.289 -4.134 1.00 0.00 C ATOM 467 CD LYS A 31 -3.351 -7.351 -3.920 1.00 0.00 C ATOM 468 CE LYS A 31 -2.744 -8.756 -4.039 1.00 0.00 C ATOM 469 NZ LYS A 31 -3.581 -9.463 -5.049 1.00 0.00 N ATOM 0 H LYS A 31 0.529 -5.741 -1.551 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.289 -5.131 -1.839 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.243 -5.944 -3.433 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.869 -7.532 -3.039 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.691 -5.292 -4.036 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.861 -6.366 -5.145 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.806 -7.224 -2.938 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.144 -7.225 -4.657 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.702 -8.709 -4.356 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.763 -9.275 -3.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.223 -10.430 -5.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.566 -9.501 -4.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.539 -8.952 -5.954 1.00 0.00 H new ATOM 483 N GLN A 32 -1.462 -8.048 -0.555 1.00 0.00 N ATOM 484 CA GLN A 32 -2.003 -9.194 0.236 1.00 0.00 C ATOM 485 C GLN A 32 -2.735 -8.657 1.471 1.00 0.00 C ATOM 486 O GLN A 32 -3.795 -9.131 1.835 1.00 0.00 O ATOM 487 CB GLN A 32 -0.785 -10.011 0.645 1.00 0.00 C ATOM 488 CG GLN A 32 -0.558 -11.136 -0.368 1.00 0.00 C ATOM 489 CD GLN A 32 -1.283 -12.399 0.101 1.00 0.00 C ATOM 490 OE1 GLN A 32 -2.483 -12.517 -0.050 1.00 0.00 O ATOM 491 NE2 GLN A 32 -0.601 -13.355 0.670 1.00 0.00 N ATOM 0 H GLN A 32 -0.458 -8.085 -0.733 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.713 -9.797 -0.330 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.095 -9.370 0.695 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.932 -10.429 1.641 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.926 -10.836 -1.349 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.509 -11.334 -0.474 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.406 -13.257 0.797 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.075 -14.200 0.988 1.00 0.00 H new ATOM 500 N TYR A 33 -2.185 -7.641 2.091 1.00 0.00 N ATOM 501 CA TYR A 33 -2.854 -7.028 3.279 1.00 0.00 C ATOM 502 C TYR A 33 -4.186 -6.421 2.824 1.00 0.00 C ATOM 503 O TYR A 33 -5.198 -6.536 3.488 1.00 0.00 O ATOM 504 CB TYR A 33 -1.886 -5.940 3.763 1.00 0.00 C ATOM 505 CG TYR A 33 -2.513 -5.177 4.898 1.00 0.00 C ATOM 506 CD1 TYR A 33 -2.505 -5.722 6.180 1.00 0.00 C ATOM 507 CD2 TYR A 33 -3.110 -3.934 4.663 1.00 0.00 C ATOM 508 CE1 TYR A 33 -3.094 -5.029 7.236 1.00 0.00 C ATOM 509 CE2 TYR A 33 -3.699 -3.236 5.720 1.00 0.00 C ATOM 510 CZ TYR A 33 -3.693 -3.783 7.010 1.00 0.00 C ATOM 511 OH TYR A 33 -4.276 -3.096 8.055 1.00 0.00 O ATOM 0 H TYR A 33 -1.300 -7.210 1.824 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.069 -7.741 4.075 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.949 -6.391 4.088 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.646 -5.262 2.944 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.042 -6.682 6.356 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -3.116 -3.515 3.667 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -3.089 -5.453 8.229 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -4.159 -2.275 5.543 1.00 0.00 H new ATOM 0 HH TYR A 33 -4.644 -2.249 7.725 1.00 0.00 H new ATOM 521 N ILE A 34 -4.178 -5.789 1.680 1.00 0.00 N ATOM 522 CA ILE A 34 -5.430 -5.178 1.139 1.00 0.00 C ATOM 523 C ILE A 34 -6.432 -6.291 0.803 1.00 0.00 C ATOM 524 O ILE A 34 -7.631 -6.092 0.844 1.00 0.00 O ATOM 525 CB ILE A 34 -4.989 -4.438 -0.132 1.00 0.00 C ATOM 526 CG1 ILE A 34 -3.954 -3.349 0.244 1.00 0.00 C ATOM 527 CG2 ILE A 34 -6.209 -3.828 -0.844 1.00 0.00 C ATOM 528 CD1 ILE A 34 -4.636 -2.098 0.811 1.00 0.00 C ATOM 0 H ILE A 34 -3.353 -5.669 1.093 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.917 -4.505 1.845 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.521 -5.140 -0.823 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.255 -3.748 0.979 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.371 -3.080 -0.637 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.882 -3.306 -1.743 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.905 -4.621 -1.117 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.705 -3.124 -0.176 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.880 -1.355 1.064 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.316 -1.685 0.066 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.197 -2.364 1.707 1.00 0.00 H new ATOM 540 N ASN A 35 -5.939 -7.461 0.474 1.00 0.00 N ATOM 541 CA ASN A 35 -6.848 -8.600 0.134 1.00 0.00 C ATOM 542 C ASN A 35 -7.781 -8.907 1.311 1.00 0.00 C ATOM 543 O ASN A 35 -8.883 -9.389 1.130 1.00 0.00 O ATOM 544 CB ASN A 35 -5.920 -9.787 -0.136 1.00 0.00 C ATOM 545 CG ASN A 35 -6.713 -10.917 -0.795 1.00 0.00 C ATOM 546 OD1 ASN A 35 -7.911 -11.018 -0.618 1.00 0.00 O ATOM 547 ND2 ASN A 35 -6.091 -11.779 -1.552 1.00 0.00 N ATOM 0 H ASN A 35 -4.943 -7.676 0.426 1.00 0.00 H new ATOM 0 HA ASN A 35 -7.482 -8.375 -0.724 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -5.099 -9.480 -0.783 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -5.477 -10.136 0.797 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -6.610 -12.537 -1.995 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -5.085 -11.695 -1.701 1.00 0.00 H new ATOM 554 N ASP A 36 -7.343 -8.629 2.513 1.00 0.00 N ATOM 555 CA ASP A 36 -8.198 -8.900 3.709 1.00 0.00 C ATOM 556 C ASP A 36 -9.305 -7.848 3.814 1.00 0.00 C ATOM 557 O ASP A 36 -10.477 -8.172 3.852 1.00 0.00 O ATOM 558 CB ASP A 36 -7.252 -8.805 4.908 1.00 0.00 C ATOM 559 CG ASP A 36 -8.014 -9.147 6.189 1.00 0.00 C ATOM 560 OD1 ASP A 36 -8.865 -8.363 6.577 1.00 0.00 O ATOM 561 OD2 ASP A 36 -7.735 -10.188 6.761 1.00 0.00 O ATOM 0 H ASP A 36 -6.429 -8.225 2.718 1.00 0.00 H new ATOM 0 HA ASP A 36 -8.686 -9.873 3.655 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -6.413 -9.489 4.778 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.836 -7.800 4.977 1.00 0.00 H new ATOM 566 N ASN A 37 -8.939 -6.592 3.860 1.00 0.00 N ATOM 567 CA ASN A 37 -9.967 -5.510 3.961 1.00 0.00 C ATOM 568 C ASN A 37 -10.874 -5.531 2.728 1.00 0.00 C ATOM 569 O ASN A 37 -12.032 -5.164 2.793 1.00 0.00 O ATOM 570 CB ASN A 37 -9.176 -4.202 4.021 1.00 0.00 C ATOM 571 CG ASN A 37 -8.341 -4.167 5.302 1.00 0.00 C ATOM 572 OD1 ASN A 37 -7.933 -5.196 5.803 1.00 0.00 O ATOM 573 ND2 ASN A 37 -8.068 -3.018 5.857 1.00 0.00 N ATOM 0 H ASN A 37 -7.972 -6.268 3.832 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.608 -5.634 4.834 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.527 -4.117 3.149 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -9.857 -3.352 3.995 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.512 -2.984 6.711 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -8.411 -2.154 5.436 1.00 0.00 H new ATOM 580 N GLY A 38 -10.352 -5.958 1.607 1.00 0.00 N ATOM 581 CA GLY A 38 -11.174 -6.007 0.362 1.00 0.00 C ATOM 582 C GLY A 38 -11.203 -4.622 -0.286 1.00 0.00 C ATOM 583 O GLY A 38 -12.169 -4.249 -0.926 1.00 0.00 O ATOM 0 H GLY A 38 -9.389 -6.276 1.501 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -10.758 -6.736 -0.333 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -12.188 -6.332 0.596 1.00 0.00 H new ATOM 587 N ILE A 39 -10.152 -3.860 -0.124 1.00 0.00 N ATOM 588 CA ILE A 39 -10.110 -2.494 -0.729 1.00 0.00 C ATOM 589 C ILE A 39 -9.029 -2.431 -1.813 1.00 0.00 C ATOM 590 O ILE A 39 -7.969 -1.869 -1.612 1.00 0.00 O ATOM 591 CB ILE A 39 -9.772 -1.551 0.434 1.00 0.00 C ATOM 592 CG1 ILE A 39 -10.850 -1.657 1.528 1.00 0.00 C ATOM 593 CG2 ILE A 39 -9.699 -0.106 -0.072 1.00 0.00 C ATOM 594 CD1 ILE A 39 -12.228 -1.289 0.960 1.00 0.00 C ATOM 0 H ILE A 39 -9.319 -4.125 0.402 1.00 0.00 H new ATOM 0 HA ILE A 39 -11.052 -2.223 -1.206 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.807 -1.838 0.851 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -10.873 -2.671 1.927 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -10.602 -0.994 2.357 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.459 0.558 0.758 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.926 -0.027 -0.836 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -10.661 0.179 -0.498 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -12.979 -1.369 1.746 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -12.205 -0.267 0.583 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -12.480 -1.970 0.147 1.00 0.00 H new ATOM 606 N ASP A 40 -9.295 -3.000 -2.961 1.00 0.00 N ATOM 607 CA ASP A 40 -8.292 -2.975 -4.068 1.00 0.00 C ATOM 608 C ASP A 40 -8.899 -2.315 -5.310 1.00 0.00 C ATOM 609 O ASP A 40 -9.831 -2.828 -5.901 1.00 0.00 O ATOM 610 CB ASP A 40 -7.951 -4.445 -4.341 1.00 0.00 C ATOM 611 CG ASP A 40 -9.221 -5.220 -4.709 1.00 0.00 C ATOM 612 OD1 ASP A 40 -9.893 -5.683 -3.802 1.00 0.00 O ATOM 613 OD2 ASP A 40 -9.499 -5.337 -5.892 1.00 0.00 O ATOM 0 H ASP A 40 -10.167 -3.482 -3.180 1.00 0.00 H new ATOM 0 HA ASP A 40 -7.402 -2.402 -3.807 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -7.226 -4.514 -5.152 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -7.487 -4.889 -3.460 1.00 0.00 H new ATOM 618 N GLY A 41 -8.381 -1.179 -5.705 1.00 0.00 N ATOM 619 CA GLY A 41 -8.930 -0.480 -6.904 1.00 0.00 C ATOM 620 C GLY A 41 -7.796 0.198 -7.676 1.00 0.00 C ATOM 621 O GLY A 41 -7.259 -0.357 -8.616 1.00 0.00 O ATOM 0 H GLY A 41 -7.601 -0.706 -5.248 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -9.444 -1.193 -7.548 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -9.667 0.262 -6.597 1.00 0.00 H new ATOM 625 N GLU A 42 -7.437 1.399 -7.293 1.00 0.00 N ATOM 626 CA GLU A 42 -6.344 2.122 -8.012 1.00 0.00 C ATOM 627 C GLU A 42 -5.280 2.612 -7.027 1.00 0.00 C ATOM 628 O GLU A 42 -5.557 3.401 -6.143 1.00 0.00 O ATOM 629 CB GLU A 42 -7.034 3.312 -8.689 1.00 0.00 C ATOM 630 CG GLU A 42 -7.170 3.047 -10.190 1.00 0.00 C ATOM 631 CD GLU A 42 -8.459 3.688 -10.708 1.00 0.00 C ATOM 632 OE1 GLU A 42 -8.770 4.783 -10.270 1.00 0.00 O ATOM 633 OE2 GLU A 42 -9.114 3.072 -11.533 1.00 0.00 O ATOM 0 H GLU A 42 -7.854 1.909 -6.514 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.834 1.479 -8.729 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -8.018 3.473 -8.248 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -6.457 4.222 -8.522 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -6.310 3.455 -10.721 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.183 1.974 -10.381 1.00 0.00 H new ATOM 640 N TRP A 43 -4.063 2.154 -7.183 1.00 0.00 N ATOM 641 CA TRP A 43 -2.970 2.594 -6.268 1.00 0.00 C ATOM 642 C TRP A 43 -2.164 3.710 -6.934 1.00 0.00 C ATOM 643 O TRP A 43 -2.251 3.920 -8.129 1.00 0.00 O ATOM 644 CB TRP A 43 -2.064 1.374 -6.076 1.00 0.00 C ATOM 645 CG TRP A 43 -2.725 0.302 -5.263 1.00 0.00 C ATOM 646 CD1 TRP A 43 -4.054 0.030 -5.201 1.00 0.00 C ATOM 647 CD2 TRP A 43 -2.078 -0.662 -4.393 1.00 0.00 C ATOM 648 NE1 TRP A 43 -4.247 -1.055 -4.369 1.00 0.00 N ATOM 649 CE2 TRP A 43 -3.061 -1.509 -3.838 1.00 0.00 C ATOM 650 CE3 TRP A 43 -0.738 -0.879 -4.040 1.00 0.00 C ATOM 651 CZ2 TRP A 43 -2.727 -2.537 -2.963 1.00 0.00 C ATOM 652 CZ3 TRP A 43 -0.397 -1.912 -3.154 1.00 0.00 C ATOM 653 CH2 TRP A 43 -1.389 -2.739 -2.617 1.00 0.00 C ATOM 0 H TRP A 43 -3.781 1.493 -7.907 1.00 0.00 H new ATOM 0 HA TRP A 43 -3.365 2.964 -5.322 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -1.788 0.971 -7.051 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.141 1.682 -5.586 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -4.832 0.573 -5.717 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -5.158 -1.470 -4.172 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.035 -0.248 -4.452 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -3.497 -3.175 -2.554 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.637 -2.069 -2.885 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.121 -3.533 -1.936 1.00 0.00 H new ATOM 664 N THR A 44 -1.359 4.405 -6.175 1.00 0.00 N ATOM 665 CA THR A 44 -0.514 5.488 -6.758 1.00 0.00 C ATOM 666 C THR A 44 0.768 5.624 -5.940 1.00 0.00 C ATOM 667 O THR A 44 0.735 5.696 -4.725 1.00 0.00 O ATOM 668 CB THR A 44 -1.342 6.773 -6.678 1.00 0.00 C ATOM 669 OG1 THR A 44 -1.638 7.065 -5.321 1.00 0.00 O ATOM 670 CG2 THR A 44 -2.644 6.605 -7.464 1.00 0.00 C ATOM 0 H THR A 44 -1.250 4.268 -5.170 1.00 0.00 H new ATOM 0 HA THR A 44 -0.232 5.274 -7.789 1.00 0.00 H new ATOM 0 HB THR A 44 -0.769 7.594 -7.109 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.873 8.012 -5.234 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.227 7.524 -7.402 1.00 0.00 H new ATOM 0 HG22 THR A 44 -2.414 6.391 -8.508 1.00 0.00 H new ATOM 0 HG23 THR A 44 -3.219 5.781 -7.043 1.00 0.00 H new ATOM 678 N TYR A 45 1.895 5.650 -6.597 1.00 0.00 N ATOM 679 CA TYR A 45 3.191 5.770 -5.866 1.00 0.00 C ATOM 680 C TYR A 45 3.540 7.250 -5.659 1.00 0.00 C ATOM 681 O TYR A 45 3.015 8.118 -6.330 1.00 0.00 O ATOM 682 CB TYR A 45 4.218 5.091 -6.779 1.00 0.00 C ATOM 683 CG TYR A 45 5.594 5.172 -6.157 1.00 0.00 C ATOM 684 CD1 TYR A 45 5.825 4.623 -4.891 1.00 0.00 C ATOM 685 CD2 TYR A 45 6.637 5.799 -6.850 1.00 0.00 C ATOM 686 CE1 TYR A 45 7.099 4.701 -4.317 1.00 0.00 C ATOM 687 CE2 TYR A 45 7.911 5.877 -6.276 1.00 0.00 C ATOM 688 CZ TYR A 45 8.142 5.328 -5.009 1.00 0.00 C ATOM 689 OH TYR A 45 9.399 5.405 -4.443 1.00 0.00 O ATOM 0 H TYR A 45 1.976 5.593 -7.612 1.00 0.00 H new ATOM 0 HA TYR A 45 3.161 5.311 -4.878 1.00 0.00 H new ATOM 0 HB2 TYR A 45 3.942 4.049 -6.938 1.00 0.00 H new ATOM 0 HB3 TYR A 45 4.223 5.573 -7.757 1.00 0.00 H new ATOM 0 HD1 TYR A 45 5.021 4.139 -4.357 1.00 0.00 H new ATOM 0 HD2 TYR A 45 6.458 6.222 -7.827 1.00 0.00 H new ATOM 0 HE1 TYR A 45 7.278 4.277 -3.340 1.00 0.00 H new ATOM 0 HE2 TYR A 45 8.716 6.360 -6.810 1.00 0.00 H new ATOM 0 HH TYR A 45 10.006 5.870 -5.056 1.00 0.00 H new ATOM 699 N ASP A 46 4.430 7.538 -4.741 1.00 0.00 N ATOM 700 CA ASP A 46 4.825 8.961 -4.496 1.00 0.00 C ATOM 701 C ASP A 46 6.340 9.057 -4.304 1.00 0.00 C ATOM 702 O ASP A 46 6.917 8.350 -3.499 1.00 0.00 O ATOM 703 CB ASP A 46 4.102 9.386 -3.211 1.00 0.00 C ATOM 704 CG ASP A 46 2.594 9.156 -3.356 1.00 0.00 C ATOM 705 OD1 ASP A 46 1.934 10.019 -3.911 1.00 0.00 O ATOM 706 OD2 ASP A 46 2.127 8.122 -2.909 1.00 0.00 O ATOM 0 H ASP A 46 4.900 6.851 -4.151 1.00 0.00 H new ATOM 0 HA ASP A 46 4.557 9.603 -5.335 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.485 8.817 -2.364 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.299 10.438 -3.004 1.00 0.00 H new ATOM 711 N ASP A 47 6.985 9.932 -5.034 1.00 0.00 N ATOM 712 CA ASP A 47 8.466 10.086 -4.894 1.00 0.00 C ATOM 713 C ASP A 47 8.820 10.794 -3.576 1.00 0.00 C ATOM 714 O ASP A 47 9.978 10.902 -3.220 1.00 0.00 O ATOM 715 CB ASP A 47 8.894 10.937 -6.092 1.00 0.00 C ATOM 716 CG ASP A 47 10.417 11.089 -6.094 1.00 0.00 C ATOM 717 OD1 ASP A 47 11.092 10.093 -6.298 1.00 0.00 O ATOM 718 OD2 ASP A 47 10.882 12.199 -5.893 1.00 0.00 O ATOM 0 H ASP A 47 6.550 10.547 -5.722 1.00 0.00 H new ATOM 0 HA ASP A 47 8.973 9.121 -4.874 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.564 10.470 -7.020 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.420 11.917 -6.043 1.00 0.00 H new ATOM 723 N ALA A 48 7.837 11.276 -2.846 1.00 0.00 N ATOM 724 CA ALA A 48 8.122 11.975 -1.551 1.00 0.00 C ATOM 725 C ALA A 48 8.930 11.066 -0.618 1.00 0.00 C ATOM 726 O ALA A 48 10.097 11.298 -0.366 1.00 0.00 O ATOM 727 CB ALA A 48 6.745 12.264 -0.947 1.00 0.00 C ATOM 0 H ALA A 48 6.849 11.214 -3.093 1.00 0.00 H new ATOM 0 HA ALA A 48 8.708 12.882 -1.696 1.00 0.00 H new ATOM 0 HB1 ALA A 48 6.867 12.777 0.007 1.00 0.00 H new ATOM 0 HB2 ALA A 48 6.174 12.895 -1.628 1.00 0.00 H new ATOM 0 HB3 ALA A 48 6.213 11.326 -0.789 1.00 0.00 H new ATOM 733 N THR A 49 8.310 10.035 -0.109 1.00 0.00 N ATOM 734 CA THR A 49 9.020 9.096 0.809 1.00 0.00 C ATOM 735 C THR A 49 8.691 7.652 0.422 1.00 0.00 C ATOM 736 O THR A 49 8.494 6.802 1.269 1.00 0.00 O ATOM 737 CB THR A 49 8.475 9.420 2.205 1.00 0.00 C ATOM 738 OG1 THR A 49 9.103 8.579 3.163 1.00 0.00 O ATOM 739 CG2 THR A 49 6.960 9.188 2.235 1.00 0.00 C ATOM 0 H THR A 49 7.334 9.801 -0.291 1.00 0.00 H new ATOM 0 HA THR A 49 10.104 9.203 0.765 1.00 0.00 H new ATOM 0 HB THR A 49 8.684 10.463 2.442 1.00 0.00 H new ATOM 0 HG1 THR A 49 9.010 7.643 2.887 1.00 0.00 H new ATOM 0 HG21 THR A 49 6.576 9.419 3.229 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.478 9.834 1.501 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.747 8.146 1.997 1.00 0.00 H new ATOM 747 N LYS A 50 8.607 7.380 -0.856 1.00 0.00 N ATOM 748 CA LYS A 50 8.267 6.001 -1.330 1.00 0.00 C ATOM 749 C LYS A 50 6.939 5.540 -0.721 1.00 0.00 C ATOM 750 O LYS A 50 6.821 4.434 -0.227 1.00 0.00 O ATOM 751 CB LYS A 50 9.419 5.096 -0.875 1.00 0.00 C ATOM 752 CG LYS A 50 10.730 5.583 -1.499 1.00 0.00 C ATOM 753 CD LYS A 50 11.865 4.619 -1.132 1.00 0.00 C ATOM 754 CE LYS A 50 12.765 4.395 -2.350 1.00 0.00 C ATOM 755 NZ LYS A 50 13.919 5.316 -2.150 1.00 0.00 N ATOM 0 H LYS A 50 8.761 8.061 -1.600 1.00 0.00 H new ATOM 0 HA LYS A 50 8.148 5.969 -2.413 1.00 0.00 H new ATOM 0 HB2 LYS A 50 9.496 5.106 0.212 1.00 0.00 H new ATOM 0 HB3 LYS A 50 9.224 4.065 -1.171 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.628 5.644 -2.582 1.00 0.00 H new ATOM 0 HG3 LYS A 50 10.963 6.587 -1.143 1.00 0.00 H new ATOM 0 HD2 LYS A 50 12.449 5.026 -0.306 1.00 0.00 H new ATOM 0 HD3 LYS A 50 11.453 3.669 -0.793 1.00 0.00 H new ATOM 0 HE2 LYS A 50 13.094 3.358 -2.412 1.00 0.00 H new ATOM 0 HE3 LYS A 50 12.237 4.619 -3.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 14.582 5.220 -2.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 13.576 6.297 -2.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 14.406 5.075 -1.263 1.00 0.00 H new ATOM 769 N THR A 51 5.938 6.384 -0.762 1.00 0.00 N ATOM 770 CA THR A 51 4.607 6.008 -0.196 1.00 0.00 C ATOM 771 C THR A 51 3.769 5.315 -1.275 1.00 0.00 C ATOM 772 O THR A 51 4.262 4.991 -2.339 1.00 0.00 O ATOM 773 CB THR A 51 3.943 7.329 0.228 1.00 0.00 C ATOM 774 OG1 THR A 51 4.936 8.276 0.602 1.00 0.00 O ATOM 775 CG2 THR A 51 3.007 7.085 1.418 1.00 0.00 C ATOM 0 H THR A 51 5.986 7.320 -1.165 1.00 0.00 H new ATOM 0 HA THR A 51 4.699 5.322 0.646 1.00 0.00 H new ATOM 0 HB THR A 51 3.370 7.717 -0.614 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.530 8.974 1.156 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.540 8.025 1.713 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.235 6.370 1.133 1.00 0.00 H new ATOM 0 HG23 THR A 51 3.579 6.686 2.255 1.00 0.00 H new ATOM 783 N TRP A 52 2.508 5.091 -1.008 1.00 0.00 N ATOM 784 CA TRP A 52 1.632 4.422 -2.014 1.00 0.00 C ATOM 785 C TRP A 52 0.166 4.785 -1.767 1.00 0.00 C ATOM 786 O TRP A 52 -0.143 5.640 -0.958 1.00 0.00 O ATOM 787 CB TRP A 52 1.832 2.928 -1.784 1.00 0.00 C ATOM 788 CG TRP A 52 3.085 2.462 -2.446 1.00 0.00 C ATOM 789 CD1 TRP A 52 4.279 2.293 -1.838 1.00 0.00 C ATOM 790 CD2 TRP A 52 3.273 2.085 -3.831 1.00 0.00 C ATOM 791 NE1 TRP A 52 5.196 1.848 -2.775 1.00 0.00 N ATOM 792 CE2 TRP A 52 4.620 1.703 -4.022 1.00 0.00 C ATOM 793 CE3 TRP A 52 2.407 2.046 -4.928 1.00 0.00 C ATOM 794 CZ2 TRP A 52 5.091 1.294 -5.270 1.00 0.00 C ATOM 795 CZ3 TRP A 52 2.872 1.634 -6.188 1.00 0.00 C ATOM 796 CH2 TRP A 52 4.213 1.259 -6.359 1.00 0.00 C ATOM 0 H TRP A 52 2.047 5.344 -0.134 1.00 0.00 H new ATOM 0 HA TRP A 52 1.879 4.726 -3.031 1.00 0.00 H new ATOM 0 HB2 TRP A 52 1.880 2.722 -0.715 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.979 2.376 -2.177 1.00 0.00 H new ATOM 0 HD1 TRP A 52 4.485 2.475 -0.793 1.00 0.00 H new ATOM 0 HE1 TRP A 52 6.176 1.652 -2.570 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.373 2.335 -4.806 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 6.125 1.007 -5.395 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 2.194 1.606 -7.028 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.567 0.944 -7.329 1.00 0.00 H new ATOM 807 N THR A 53 -0.739 4.128 -2.452 1.00 0.00 N ATOM 808 CA THR A 53 -2.193 4.417 -2.256 1.00 0.00 C ATOM 809 C THR A 53 -3.039 3.227 -2.724 1.00 0.00 C ATOM 810 O THR A 53 -2.537 2.291 -3.317 1.00 0.00 O ATOM 811 CB THR A 53 -2.484 5.654 -3.110 1.00 0.00 C ATOM 812 OG1 THR A 53 -1.484 6.637 -2.884 1.00 0.00 O ATOM 813 CG2 THR A 53 -3.852 6.227 -2.736 1.00 0.00 C ATOM 0 H THR A 53 -0.532 3.403 -3.139 1.00 0.00 H new ATOM 0 HA THR A 53 -2.436 4.587 -1.207 1.00 0.00 H new ATOM 0 HB THR A 53 -2.484 5.371 -4.163 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.416 7.221 -3.668 1.00 0.00 H new ATOM 0 HG21 THR A 53 -4.057 7.107 -3.345 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.622 5.476 -2.913 1.00 0.00 H new ATOM 0 HG23 THR A 53 -3.854 6.507 -1.682 1.00 0.00 H new ATOM 821 N VAL A 54 -4.320 3.257 -2.450 1.00 0.00 N ATOM 822 CA VAL A 54 -5.218 2.129 -2.861 1.00 0.00 C ATOM 823 C VAL A 54 -6.684 2.519 -2.613 1.00 0.00 C ATOM 824 O VAL A 54 -7.226 2.287 -1.549 1.00 0.00 O ATOM 825 CB VAL A 54 -4.794 0.925 -1.986 1.00 0.00 C ATOM 826 CG1 VAL A 54 -4.738 1.339 -0.515 1.00 0.00 C ATOM 827 CG2 VAL A 54 -5.790 -0.234 -2.138 1.00 0.00 C ATOM 0 H VAL A 54 -4.786 4.018 -1.956 1.00 0.00 H new ATOM 0 HA VAL A 54 -5.132 1.888 -3.920 1.00 0.00 H new ATOM 0 HB VAL A 54 -3.808 0.598 -2.317 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.439 0.485 0.092 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -4.014 2.144 -0.391 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -5.722 1.684 -0.196 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -5.473 -1.070 -1.515 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -6.782 0.095 -1.827 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -5.823 -0.551 -3.180 1.00 0.00 H new ATOM 837 N THR A 55 -7.321 3.108 -3.593 1.00 0.00 N ATOM 838 CA THR A 55 -8.748 3.518 -3.429 1.00 0.00 C ATOM 839 C THR A 55 -9.678 2.454 -4.018 1.00 0.00 C ATOM 840 O THR A 55 -9.394 1.876 -5.050 1.00 0.00 O ATOM 841 CB THR A 55 -8.872 4.828 -4.210 1.00 0.00 C ATOM 842 OG1 THR A 55 -7.769 5.667 -3.901 1.00 0.00 O ATOM 843 CG2 THR A 55 -10.175 5.531 -3.826 1.00 0.00 C ATOM 0 H THR A 55 -6.912 3.323 -4.503 1.00 0.00 H new ATOM 0 HA THR A 55 -9.026 3.636 -2.382 1.00 0.00 H new ATOM 0 HB THR A 55 -8.879 4.616 -5.279 1.00 0.00 H new ATOM 0 HG1 THR A 55 -7.846 6.506 -4.402 1.00 0.00 H new ATOM 0 HG21 THR A 55 -10.263 6.464 -4.383 1.00 0.00 H new ATOM 0 HG22 THR A 55 -11.020 4.886 -4.064 1.00 0.00 H new ATOM 0 HG23 THR A 55 -10.172 5.745 -2.757 1.00 0.00 H new ATOM 851 N GLU A 56 -10.786 2.195 -3.370 1.00 0.00 N ATOM 852 CA GLU A 56 -11.742 1.170 -3.889 1.00 0.00 C ATOM 853 C GLU A 56 -12.611 1.770 -4.997 1.00 0.00 C ATOM 854 O GLU A 56 -13.677 1.230 -5.245 1.00 0.00 O ATOM 855 CB GLU A 56 -12.602 0.780 -2.686 1.00 0.00 C ATOM 856 CG GLU A 56 -13.050 -0.677 -2.825 1.00 0.00 C ATOM 857 CD GLU A 56 -14.446 -0.728 -3.450 1.00 0.00 C ATOM 858 OE1 GLU A 56 -15.358 -0.174 -2.859 1.00 0.00 O ATOM 859 OE2 GLU A 56 -14.579 -1.321 -4.508 1.00 0.00 O ATOM 860 OXT GLU A 56 -12.196 2.759 -5.579 1.00 0.00 O ATOM 0 H GLU A 56 -11.070 2.650 -2.502 1.00 0.00 H new ATOM 0 HA GLU A 56 -11.229 0.309 -4.318 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -12.036 0.910 -1.764 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -13.472 1.434 -2.621 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -12.343 -1.228 -3.445 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -13.060 -1.160 -1.848 1.00 0.00 H new