USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 412 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 8 ASN : amide:sc= -0.228 K(o=-0.23,f=-3.3!) 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= -0.707 USER MOD Set 2.2: A 53 THR OG1 : rot 135:sc= 0.251 USER MOD Set 3.1: A 33 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 37 ASN : amide:sc= -0.232 K(o=-0.23,f=-5.2!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 38:sc= -0.266 USER MOD Single : A 25 THR OG1 : rot -170:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 ASN : amide:sc= -0.0167 K(o=-0.017,f=-0.8) USER MOD Single : A 45 TYR OH : rot 180:sc= -0.415 USER MOD Single : A 49 THR OG1 : rot -46:sc= 1 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot -160:sc= -3.55! USER MOD ----------------------------------------------------------------- ATOM 31 N PHE A 3 8.981 1.887 2.635 1.00 0.00 N ATOM 32 CA PHE A 3 7.846 2.074 1.679 1.00 0.00 C ATOM 33 C PHE A 3 6.576 2.456 2.445 1.00 0.00 C ATOM 34 O PHE A 3 6.503 2.299 3.649 1.00 0.00 O ATOM 35 CB PHE A 3 7.680 0.715 0.987 1.00 0.00 C ATOM 36 CG PHE A 3 8.966 0.344 0.281 1.00 0.00 C ATOM 37 CD1 PHE A 3 9.542 1.231 -0.638 1.00 0.00 C ATOM 38 CD2 PHE A 3 9.587 -0.884 0.551 1.00 0.00 C ATOM 39 CE1 PHE A 3 10.735 0.891 -1.286 1.00 0.00 C ATOM 40 CE2 PHE A 3 10.780 -1.222 -0.098 1.00 0.00 C ATOM 41 CZ PHE A 3 11.354 -0.335 -1.016 1.00 0.00 C ATOM 0 HA PHE A 3 8.033 2.871 0.959 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.423 -0.049 1.721 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.860 0.758 0.271 1.00 0.00 H new ATOM 0 HD1 PHE A 3 9.065 2.177 -0.846 1.00 0.00 H new ATOM 0 HD2 PHE A 3 9.145 -1.569 1.260 1.00 0.00 H new ATOM 0 HE1 PHE A 3 11.178 1.575 -1.995 1.00 0.00 H new ATOM 0 HE2 PHE A 3 11.258 -2.168 0.110 1.00 0.00 H new ATOM 0 HZ PHE A 3 12.275 -0.597 -1.516 1.00 0.00 H new ATOM 51 N LYS A 4 5.579 2.963 1.760 1.00 0.00 N ATOM 52 CA LYS A 4 4.317 3.364 2.456 1.00 0.00 C ATOM 53 C LYS A 4 3.095 3.084 1.579 1.00 0.00 C ATOM 54 O LYS A 4 3.196 2.997 0.374 1.00 0.00 O ATOM 55 CB LYS A 4 4.452 4.869 2.689 1.00 0.00 C ATOM 56 CG LYS A 4 3.336 5.345 3.621 1.00 0.00 C ATOM 57 CD LYS A 4 3.613 6.785 4.065 1.00 0.00 C ATOM 58 CE LYS A 4 2.295 7.566 4.134 1.00 0.00 C ATOM 59 NZ LYS A 4 2.357 8.317 5.419 1.00 0.00 N ATOM 0 H LYS A 4 5.585 3.116 0.752 1.00 0.00 H new ATOM 0 HA LYS A 4 4.178 2.807 3.382 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.425 5.094 3.126 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.398 5.401 1.739 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.375 5.290 3.110 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.272 4.692 4.491 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.100 6.788 5.040 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.296 7.267 3.366 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.193 8.243 3.286 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.437 6.894 4.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.488 8.876 5.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.447 7.647 6.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.179 8.953 5.410 1.00 0.00 H new ATOM 73 N LEU A 5 1.942 2.969 2.186 1.00 0.00 N ATOM 74 CA LEU A 5 0.688 2.722 1.412 1.00 0.00 C ATOM 75 C LEU A 5 -0.511 3.210 2.227 1.00 0.00 C ATOM 76 O LEU A 5 -0.639 2.906 3.398 1.00 0.00 O ATOM 77 CB LEU A 5 0.607 1.206 1.199 1.00 0.00 C ATOM 78 CG LEU A 5 -0.183 0.910 -0.092 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.576 -0.102 -0.960 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.558 0.340 0.269 1.00 0.00 C ATOM 0 H LEU A 5 1.814 3.036 3.196 1.00 0.00 H new ATOM 0 HA LEU A 5 0.685 3.250 0.458 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.609 0.784 1.130 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.120 0.734 2.052 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.304 1.837 -0.652 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.007 -0.302 -1.868 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.551 0.306 -1.225 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.710 -1.030 -0.404 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.116 0.131 -0.644 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.432 -0.582 0.837 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.106 1.065 0.871 1.00 0.00 H new ATOM 92 N ILE A 6 -1.382 3.973 1.621 1.00 0.00 N ATOM 93 CA ILE A 6 -2.570 4.494 2.359 1.00 0.00 C ATOM 94 C ILE A 6 -3.816 3.677 2.001 1.00 0.00 C ATOM 95 O ILE A 6 -3.986 3.250 0.875 1.00 0.00 O ATOM 96 CB ILE A 6 -2.701 5.946 1.891 1.00 0.00 C ATOM 97 CG1 ILE A 6 -1.453 6.731 2.329 1.00 0.00 C ATOM 98 CG2 ILE A 6 -3.961 6.591 2.488 1.00 0.00 C ATOM 99 CD1 ILE A 6 -1.346 6.758 3.859 1.00 0.00 C ATOM 0 H ILE A 6 -1.322 4.259 0.644 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.462 4.425 3.441 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.786 5.966 0.805 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.560 6.273 1.904 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.503 7.749 1.944 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.039 7.623 2.145 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.842 6.035 2.167 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.898 6.574 3.576 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.457 7.317 4.152 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.231 7.238 4.277 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.273 5.738 4.237 1.00 0.00 H new ATOM 111 N ILE A 7 -4.682 3.460 2.957 1.00 0.00 N ATOM 112 CA ILE A 7 -5.921 2.670 2.688 1.00 0.00 C ATOM 113 C ILE A 7 -7.083 3.611 2.363 1.00 0.00 C ATOM 114 O ILE A 7 -7.564 4.334 3.215 1.00 0.00 O ATOM 115 CB ILE A 7 -6.200 1.896 3.983 1.00 0.00 C ATOM 116 CG1 ILE A 7 -4.987 1.019 4.342 1.00 0.00 C ATOM 117 CG2 ILE A 7 -7.442 1.013 3.800 1.00 0.00 C ATOM 118 CD1 ILE A 7 -4.691 0.024 3.214 1.00 0.00 C ATOM 0 H ILE A 7 -4.584 3.797 3.915 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.804 1.999 1.837 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.378 2.605 4.791 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -4.115 1.649 4.518 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -5.182 0.480 5.269 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.637 0.465 4.721 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.302 1.639 3.561 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -7.270 0.307 2.987 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.830 -0.588 3.485 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.558 -0.618 3.058 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.474 0.569 2.296 1.00 0.00 H new ATOM 130 N ASN A 8 -7.538 3.600 1.137 1.00 0.00 N ATOM 131 CA ASN A 8 -8.674 4.486 0.747 1.00 0.00 C ATOM 132 C ASN A 8 -9.947 3.655 0.584 1.00 0.00 C ATOM 133 O ASN A 8 -10.621 3.722 -0.427 1.00 0.00 O ATOM 134 CB ASN A 8 -8.255 5.107 -0.587 1.00 0.00 C ATOM 135 CG ASN A 8 -7.314 6.289 -0.334 1.00 0.00 C ATOM 136 OD1 ASN A 8 -6.745 6.414 0.733 1.00 0.00 O ATOM 137 ND2 ASN A 8 -7.123 7.168 -1.279 1.00 0.00 N ATOM 0 H ASN A 8 -7.170 3.014 0.387 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.885 5.249 1.496 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.758 4.360 -1.206 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.135 5.442 -1.136 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.497 7.958 -1.122 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.599 7.065 -2.175 1.00 0.00 H new ATOM 144 N GLY A 9 -10.276 2.871 1.579 1.00 0.00 N ATOM 145 CA GLY A 9 -11.502 2.025 1.502 1.00 0.00 C ATOM 146 C GLY A 9 -12.713 2.840 1.955 1.00 0.00 C ATOM 147 O GLY A 9 -12.611 3.689 2.821 1.00 0.00 O ATOM 0 H GLY A 9 -9.745 2.781 2.445 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.649 1.672 0.481 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.388 1.143 2.132 1.00 0.00 H new ATOM 151 N LYS A 10 -13.858 2.591 1.371 1.00 0.00 N ATOM 152 CA LYS A 10 -15.088 3.349 1.754 1.00 0.00 C ATOM 153 C LYS A 10 -15.358 3.224 3.258 1.00 0.00 C ATOM 154 O LYS A 10 -15.879 4.131 3.880 1.00 0.00 O ATOM 155 CB LYS A 10 -16.224 2.704 0.955 1.00 0.00 C ATOM 156 CG LYS A 10 -15.964 2.888 -0.542 1.00 0.00 C ATOM 157 CD LYS A 10 -17.228 2.533 -1.327 1.00 0.00 C ATOM 158 CE LYS A 10 -16.924 2.563 -2.827 1.00 0.00 C ATOM 159 NZ LYS A 10 -18.193 3.007 -3.467 1.00 0.00 N ATOM 0 H LYS A 10 -13.994 1.891 0.641 1.00 0.00 H new ATOM 0 HA LYS A 10 -14.988 4.413 1.540 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.295 1.643 1.195 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -17.177 3.157 1.228 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -15.673 3.918 -0.747 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -15.136 2.254 -0.859 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -17.583 1.544 -1.037 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -18.025 3.239 -1.093 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -16.107 3.250 -3.051 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -16.622 1.580 -3.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -18.064 3.052 -4.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -18.950 2.331 -3.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -18.452 3.948 -3.109 1.00 0.00 H new ATOM 173 N THR A 11 -15.011 2.105 3.842 1.00 0.00 N ATOM 174 CA THR A 11 -15.248 1.912 5.304 1.00 0.00 C ATOM 175 C THR A 11 -13.920 1.731 6.047 1.00 0.00 C ATOM 176 O THR A 11 -13.794 2.095 7.201 1.00 0.00 O ATOM 177 CB THR A 11 -16.093 0.641 5.402 1.00 0.00 C ATOM 178 OG1 THR A 11 -17.093 0.660 4.393 1.00 0.00 O ATOM 179 CG2 THR A 11 -16.756 0.571 6.779 1.00 0.00 C ATOM 0 H THR A 11 -14.573 1.315 3.368 1.00 0.00 H new ATOM 0 HA THR A 11 -15.744 2.772 5.755 1.00 0.00 H new ATOM 0 HB THR A 11 -15.454 -0.231 5.265 1.00 0.00 H new ATOM 0 HG1 THR A 11 -17.634 -0.155 4.453 1.00 0.00 H new ATOM 0 HG21 THR A 11 -17.358 -0.335 6.847 1.00 0.00 H new ATOM 0 HG22 THR A 11 -15.988 0.556 7.552 1.00 0.00 H new ATOM 0 HG23 THR A 11 -17.395 1.443 6.920 1.00 0.00 H new ATOM 187 N LEU A 12 -12.934 1.166 5.397 1.00 0.00 N ATOM 188 CA LEU A 12 -11.614 0.954 6.064 1.00 0.00 C ATOM 189 C LEU A 12 -10.593 1.985 5.574 1.00 0.00 C ATOM 190 O LEU A 12 -10.605 2.386 4.426 1.00 0.00 O ATOM 191 CB LEU A 12 -11.188 -0.457 5.658 1.00 0.00 C ATOM 192 CG LEU A 12 -12.150 -1.476 6.272 1.00 0.00 C ATOM 193 CD1 LEU A 12 -12.126 -2.763 5.447 1.00 0.00 C ATOM 194 CD2 LEU A 12 -11.716 -1.782 7.707 1.00 0.00 C ATOM 0 H LEU A 12 -12.987 0.842 4.431 1.00 0.00 H new ATOM 0 HA LEU A 12 -11.679 1.067 7.146 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.187 -0.550 4.572 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.170 -0.652 5.995 1.00 0.00 H new ATOM 0 HG LEU A 12 -13.160 -1.067 6.275 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -12.811 -3.489 5.885 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -12.433 -2.545 4.424 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -11.116 -3.174 5.443 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -12.400 -2.508 8.147 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.706 -2.192 7.702 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -11.733 -0.865 8.296 1.00 0.00 H new ATOM 206 N LYS A 13 -9.709 2.412 6.441 1.00 0.00 N ATOM 207 CA LYS A 13 -8.679 3.416 6.039 1.00 0.00 C ATOM 208 C LYS A 13 -7.446 3.298 6.941 1.00 0.00 C ATOM 209 O LYS A 13 -7.404 2.483 7.843 1.00 0.00 O ATOM 210 CB LYS A 13 -9.355 4.774 6.232 1.00 0.00 C ATOM 211 CG LYS A 13 -10.292 5.052 5.055 1.00 0.00 C ATOM 212 CD LYS A 13 -10.702 6.525 5.065 1.00 0.00 C ATOM 213 CE LYS A 13 -9.570 7.376 4.487 1.00 0.00 C ATOM 214 NZ LYS A 13 -10.253 8.442 3.703 1.00 0.00 N ATOM 0 H LYS A 13 -9.657 2.107 7.413 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.338 3.271 5.014 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.916 4.783 7.167 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.603 5.559 6.304 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.795 4.808 4.116 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.176 4.417 5.122 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.611 6.664 4.479 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.927 6.844 6.083 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.952 7.802 5.278 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.912 6.781 3.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.541 9.068 3.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.828 8.007 2.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.867 8.997 4.333 1.00 0.00 H new ATOM 228 N GLY A 14 -6.444 4.108 6.703 1.00 0.00 N ATOM 229 CA GLY A 14 -5.212 4.051 7.543 1.00 0.00 C ATOM 230 C GLY A 14 -3.979 3.967 6.642 1.00 0.00 C ATOM 231 O GLY A 14 -4.078 3.673 5.467 1.00 0.00 O ATOM 0 H GLY A 14 -6.428 4.807 5.961 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.151 4.935 8.178 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.251 3.186 8.205 1.00 0.00 H new ATOM 235 N GLU A 15 -2.817 4.225 7.188 1.00 0.00 N ATOM 236 CA GLU A 15 -1.566 4.163 6.371 1.00 0.00 C ATOM 237 C GLU A 15 -0.706 2.973 6.808 1.00 0.00 C ATOM 238 O GLU A 15 -0.882 2.436 7.886 1.00 0.00 O ATOM 239 CB GLU A 15 -0.841 5.488 6.645 1.00 0.00 C ATOM 240 CG GLU A 15 -0.563 5.639 8.147 1.00 0.00 C ATOM 241 CD GLU A 15 -1.596 6.580 8.772 1.00 0.00 C ATOM 242 OE1 GLU A 15 -2.735 6.550 8.337 1.00 0.00 O ATOM 243 OE2 GLU A 15 -1.229 7.314 9.675 1.00 0.00 O ATOM 0 H GLU A 15 -2.680 4.477 8.167 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.773 4.029 5.309 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.096 5.520 6.089 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.448 6.323 6.294 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.603 4.665 8.634 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.442 6.032 8.303 1.00 0.00 H new ATOM 250 N THR A 16 0.223 2.561 5.981 1.00 0.00 N ATOM 251 CA THR A 16 1.098 1.405 6.352 1.00 0.00 C ATOM 252 C THR A 16 2.433 1.475 5.606 1.00 0.00 C ATOM 253 O THR A 16 2.504 1.938 4.485 1.00 0.00 O ATOM 254 CB THR A 16 0.315 0.152 5.941 1.00 0.00 C ATOM 255 OG1 THR A 16 1.090 -1.002 6.234 1.00 0.00 O ATOM 256 CG2 THR A 16 0.004 0.188 4.440 1.00 0.00 C ATOM 0 H THR A 16 0.413 2.973 5.068 1.00 0.00 H new ATOM 0 HA THR A 16 1.335 1.404 7.416 1.00 0.00 H new ATOM 0 HB THR A 16 -0.623 0.121 6.496 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.592 -1.805 5.974 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.552 -0.707 4.162 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.593 1.071 4.213 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.936 0.226 3.876 1.00 0.00 H new ATOM 264 N THR A 17 3.490 1.011 6.223 1.00 0.00 N ATOM 265 CA THR A 17 4.827 1.035 5.558 1.00 0.00 C ATOM 266 C THR A 17 5.547 -0.293 5.786 1.00 0.00 C ATOM 267 O THR A 17 5.258 -1.008 6.727 1.00 0.00 O ATOM 268 CB THR A 17 5.601 2.166 6.233 1.00 0.00 C ATOM 269 OG1 THR A 17 5.544 2.001 7.643 1.00 0.00 O ATOM 270 CG2 THR A 17 4.993 3.514 5.850 1.00 0.00 C ATOM 0 H THR A 17 3.484 0.615 7.163 1.00 0.00 H new ATOM 0 HA THR A 17 4.741 1.186 4.482 1.00 0.00 H new ATOM 0 HB THR A 17 6.640 2.137 5.903 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.042 2.725 8.077 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.550 4.315 6.335 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.042 3.641 4.769 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.952 3.549 6.173 1.00 0.00 H new ATOM 278 N THR A 18 6.483 -0.624 4.935 1.00 0.00 N ATOM 279 CA THR A 18 7.225 -1.897 5.098 1.00 0.00 C ATOM 280 C THR A 18 8.701 -1.675 4.713 1.00 0.00 C ATOM 281 O THR A 18 9.024 -0.799 3.934 1.00 0.00 O ATOM 282 CB THR A 18 6.479 -2.890 4.163 1.00 0.00 C ATOM 283 OG1 THR A 18 5.712 -3.781 4.967 1.00 0.00 O ATOM 284 CG2 THR A 18 7.454 -3.700 3.302 1.00 0.00 C ATOM 0 H THR A 18 6.763 -0.061 4.132 1.00 0.00 H new ATOM 0 HA THR A 18 7.249 -2.283 6.117 1.00 0.00 H new ATOM 0 HB THR A 18 5.838 -2.318 3.492 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.334 -3.292 5.728 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.894 -4.382 2.662 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.042 -3.022 2.683 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.120 -4.272 3.947 1.00 0.00 H new ATOM 292 N GLU A 19 9.584 -2.482 5.243 1.00 0.00 N ATOM 293 CA GLU A 19 11.031 -2.347 4.904 1.00 0.00 C ATOM 294 C GLU A 19 11.478 -3.577 4.113 1.00 0.00 C ATOM 295 O GLU A 19 11.379 -4.694 4.585 1.00 0.00 O ATOM 296 CB GLU A 19 11.757 -2.274 6.248 1.00 0.00 C ATOM 297 CG GLU A 19 13.239 -1.962 6.013 1.00 0.00 C ATOM 298 CD GLU A 19 14.056 -3.254 6.087 1.00 0.00 C ATOM 299 OE1 GLU A 19 13.883 -3.986 7.047 1.00 0.00 O ATOM 300 OE2 GLU A 19 14.840 -3.489 5.182 1.00 0.00 O ATOM 0 H GLU A 19 9.363 -3.232 5.899 1.00 0.00 H new ATOM 0 HA GLU A 19 11.241 -1.469 4.294 1.00 0.00 H new ATOM 0 HB2 GLU A 19 11.307 -1.504 6.875 1.00 0.00 H new ATOM 0 HB3 GLU A 19 11.654 -3.219 6.781 1.00 0.00 H new ATOM 0 HG2 GLU A 19 13.372 -1.492 5.039 1.00 0.00 H new ATOM 0 HG3 GLU A 19 13.594 -1.252 6.760 1.00 0.00 H new ATOM 307 N ALA A 20 11.953 -3.382 2.909 1.00 0.00 N ATOM 308 CA ALA A 20 12.389 -4.546 2.080 1.00 0.00 C ATOM 309 C ALA A 20 13.430 -4.118 1.043 1.00 0.00 C ATOM 310 O ALA A 20 13.801 -2.962 0.960 1.00 0.00 O ATOM 311 CB ALA A 20 11.112 -5.021 1.387 1.00 0.00 C ATOM 0 H ALA A 20 12.058 -2.470 2.465 1.00 0.00 H new ATOM 0 HA ALA A 20 12.855 -5.327 2.681 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.339 -5.878 0.753 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.376 -5.309 2.138 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.709 -4.214 0.775 1.00 0.00 H new ATOM 317 N VAL A 21 13.898 -5.050 0.251 1.00 0.00 N ATOM 318 CA VAL A 21 14.917 -4.718 -0.794 1.00 0.00 C ATOM 319 C VAL A 21 14.367 -3.667 -1.757 1.00 0.00 C ATOM 320 O VAL A 21 15.081 -2.797 -2.220 1.00 0.00 O ATOM 321 CB VAL A 21 15.178 -6.036 -1.541 1.00 0.00 C ATOM 322 CG1 VAL A 21 13.884 -6.549 -2.191 1.00 0.00 C ATOM 323 CG2 VAL A 21 16.236 -5.813 -2.626 1.00 0.00 C ATOM 0 H VAL A 21 13.618 -6.030 0.283 1.00 0.00 H new ATOM 0 HA VAL A 21 15.828 -4.309 -0.357 1.00 0.00 H new ATOM 0 HB VAL A 21 15.534 -6.777 -0.826 1.00 0.00 H new ATOM 0 HG11 VAL A 21 14.086 -7.483 -2.716 1.00 0.00 H new ATOM 0 HG12 VAL A 21 13.133 -6.721 -1.420 1.00 0.00 H new ATOM 0 HG13 VAL A 21 13.514 -5.808 -2.899 1.00 0.00 H new ATOM 0 HG21 VAL A 21 16.419 -6.749 -3.154 1.00 0.00 H new ATOM 0 HG22 VAL A 21 15.881 -5.062 -3.332 1.00 0.00 H new ATOM 0 HG23 VAL A 21 17.162 -5.469 -2.166 1.00 0.00 H new ATOM 333 N ASP A 22 13.105 -3.764 -2.076 1.00 0.00 N ATOM 334 CA ASP A 22 12.499 -2.800 -3.027 1.00 0.00 C ATOM 335 C ASP A 22 10.988 -2.725 -2.798 1.00 0.00 C ATOM 336 O ASP A 22 10.408 -3.591 -2.171 1.00 0.00 O ATOM 337 CB ASP A 22 12.814 -3.398 -4.396 1.00 0.00 C ATOM 338 CG ASP A 22 12.284 -2.475 -5.495 1.00 0.00 C ATOM 339 OD1 ASP A 22 12.363 -1.270 -5.319 1.00 0.00 O ATOM 340 OD2 ASP A 22 11.808 -2.989 -6.494 1.00 0.00 O ATOM 0 H ASP A 22 12.468 -4.474 -1.715 1.00 0.00 H new ATOM 0 HA ASP A 22 12.880 -1.785 -2.919 1.00 0.00 H new ATOM 0 HB2 ASP A 22 13.890 -3.531 -4.507 1.00 0.00 H new ATOM 0 HB3 ASP A 22 12.360 -4.385 -4.486 1.00 0.00 H new ATOM 345 N ALA A 23 10.350 -1.699 -3.298 1.00 0.00 N ATOM 346 CA ALA A 23 8.874 -1.571 -3.105 1.00 0.00 C ATOM 347 C ALA A 23 8.155 -2.728 -3.796 1.00 0.00 C ATOM 348 O ALA A 23 7.116 -3.174 -3.350 1.00 0.00 O ATOM 349 CB ALA A 23 8.491 -0.236 -3.746 1.00 0.00 C ATOM 0 H ALA A 23 10.785 -0.946 -3.830 1.00 0.00 H new ATOM 0 HA ALA A 23 8.593 -1.602 -2.052 1.00 0.00 H new ATOM 0 HB1 ALA A 23 7.418 -0.077 -3.641 1.00 0.00 H new ATOM 0 HB2 ALA A 23 9.028 0.573 -3.251 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.754 -0.252 -4.804 1.00 0.00 H new ATOM 355 N ALA A 24 8.706 -3.226 -4.876 1.00 0.00 N ATOM 356 CA ALA A 24 8.058 -4.369 -5.596 1.00 0.00 C ATOM 357 C ALA A 24 7.849 -5.543 -4.633 1.00 0.00 C ATOM 358 O ALA A 24 6.775 -6.107 -4.551 1.00 0.00 O ATOM 359 CB ALA A 24 9.037 -4.755 -6.706 1.00 0.00 C ATOM 0 H ALA A 24 9.576 -2.891 -5.291 1.00 0.00 H new ATOM 0 HA ALA A 24 7.080 -4.102 -5.996 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.629 -5.589 -7.278 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.192 -3.903 -7.367 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.989 -5.049 -6.265 1.00 0.00 H new ATOM 365 N THR A 25 8.870 -5.898 -3.895 1.00 0.00 N ATOM 366 CA THR A 25 8.742 -7.024 -2.921 1.00 0.00 C ATOM 367 C THR A 25 7.791 -6.623 -1.786 1.00 0.00 C ATOM 368 O THR A 25 6.882 -7.360 -1.436 1.00 0.00 O ATOM 369 CB THR A 25 10.170 -7.261 -2.393 1.00 0.00 C ATOM 370 OG1 THR A 25 10.964 -7.820 -3.429 1.00 0.00 O ATOM 371 CG2 THR A 25 10.148 -8.222 -1.196 1.00 0.00 C ATOM 0 H THR A 25 9.789 -5.456 -3.925 1.00 0.00 H new ATOM 0 HA THR A 25 8.331 -7.927 -3.373 1.00 0.00 H new ATOM 0 HB THR A 25 10.590 -6.308 -2.071 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.821 -8.118 -3.059 1.00 0.00 H new ATOM 0 HG21 THR A 25 11.165 -8.378 -0.836 1.00 0.00 H new ATOM 0 HG22 THR A 25 9.542 -7.795 -0.397 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.722 -9.177 -1.504 1.00 0.00 H new ATOM 379 N ALA A 26 7.998 -5.467 -1.204 1.00 0.00 N ATOM 380 CA ALA A 26 7.112 -5.030 -0.084 1.00 0.00 C ATOM 381 C ALA A 26 5.662 -4.957 -0.556 1.00 0.00 C ATOM 382 O ALA A 26 4.797 -5.612 -0.017 1.00 0.00 O ATOM 383 CB ALA A 26 7.606 -3.638 0.324 1.00 0.00 C ATOM 0 H ALA A 26 8.738 -4.812 -1.455 1.00 0.00 H new ATOM 0 HA ALA A 26 7.148 -5.729 0.751 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.995 -3.261 1.144 1.00 0.00 H new ATOM 0 HB2 ALA A 26 8.646 -3.701 0.645 1.00 0.00 H new ATOM 0 HB3 ALA A 26 7.529 -2.961 -0.527 1.00 0.00 H new ATOM 389 N GLU A 27 5.399 -4.153 -1.561 1.00 0.00 N ATOM 390 CA GLU A 27 4.002 -3.993 -2.092 1.00 0.00 C ATOM 391 C GLU A 27 3.253 -5.333 -2.178 1.00 0.00 C ATOM 392 O GLU A 27 2.063 -5.395 -1.930 1.00 0.00 O ATOM 393 CB GLU A 27 4.175 -3.384 -3.485 1.00 0.00 C ATOM 394 CG GLU A 27 2.869 -2.725 -3.924 1.00 0.00 C ATOM 395 CD GLU A 27 2.040 -3.723 -4.736 1.00 0.00 C ATOM 396 OE1 GLU A 27 1.320 -4.498 -4.129 1.00 0.00 O ATOM 397 OE2 GLU A 27 2.141 -3.695 -5.952 1.00 0.00 O ATOM 0 H GLU A 27 6.102 -3.593 -2.043 1.00 0.00 H new ATOM 0 HA GLU A 27 3.403 -3.367 -1.431 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.979 -2.648 -3.474 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.461 -4.157 -4.198 1.00 0.00 H new ATOM 0 HG2 GLU A 27 2.306 -2.393 -3.052 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.080 -1.839 -4.523 1.00 0.00 H new ATOM 404 N LYS A 28 3.941 -6.406 -2.492 1.00 0.00 N ATOM 405 CA LYS A 28 3.256 -7.737 -2.549 1.00 0.00 C ATOM 406 C LYS A 28 2.735 -8.071 -1.151 1.00 0.00 C ATOM 407 O LYS A 28 1.599 -8.468 -0.976 1.00 0.00 O ATOM 408 CB LYS A 28 4.328 -8.741 -2.977 1.00 0.00 C ATOM 409 CG LYS A 28 4.864 -8.369 -4.360 1.00 0.00 C ATOM 410 CD LYS A 28 6.283 -8.922 -4.519 1.00 0.00 C ATOM 411 CE LYS A 28 6.222 -10.305 -5.170 1.00 0.00 C ATOM 412 NZ LYS A 28 7.609 -10.838 -5.070 1.00 0.00 N ATOM 0 H LYS A 28 4.938 -6.418 -2.709 1.00 0.00 H new ATOM 0 HA LYS A 28 2.415 -7.751 -3.242 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.142 -8.749 -2.252 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.909 -9.747 -2.998 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.214 -8.775 -5.136 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.868 -7.286 -4.482 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.881 -8.247 -5.130 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.770 -8.987 -3.546 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.512 -10.953 -4.656 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.898 -10.239 -6.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.648 -11.786 -5.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.262 -10.204 -5.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.887 -10.896 -4.070 1.00 0.00 H new ATOM 426 N VAL A 29 3.560 -7.873 -0.154 1.00 0.00 N ATOM 427 CA VAL A 29 3.120 -8.133 1.249 1.00 0.00 C ATOM 428 C VAL A 29 2.039 -7.114 1.615 1.00 0.00 C ATOM 429 O VAL A 29 1.100 -7.420 2.324 1.00 0.00 O ATOM 430 CB VAL A 29 4.390 -7.946 2.106 1.00 0.00 C ATOM 431 CG1 VAL A 29 4.033 -7.753 3.589 1.00 0.00 C ATOM 432 CG2 VAL A 29 5.280 -9.183 1.961 1.00 0.00 C ATOM 0 H VAL A 29 4.520 -7.542 -0.252 1.00 0.00 H new ATOM 0 HA VAL A 29 2.696 -9.126 1.399 1.00 0.00 H new ATOM 0 HB VAL A 29 4.914 -7.056 1.758 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.947 -7.624 4.169 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.404 -6.869 3.700 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.494 -8.629 3.951 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.179 -9.057 2.564 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.736 -10.064 2.300 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.560 -9.310 0.915 1.00 0.00 H new ATOM 442 N LEU A 30 2.171 -5.900 1.143 1.00 0.00 N ATOM 443 CA LEU A 30 1.151 -4.867 1.471 1.00 0.00 C ATOM 444 C LEU A 30 -0.178 -5.278 0.841 1.00 0.00 C ATOM 445 O LEU A 30 -1.234 -5.011 1.373 1.00 0.00 O ATOM 446 CB LEU A 30 1.688 -3.555 0.873 1.00 0.00 C ATOM 447 CG LEU A 30 2.815 -2.920 1.740 1.00 0.00 C ATOM 448 CD1 LEU A 30 2.220 -2.028 2.824 1.00 0.00 C ATOM 449 CD2 LEU A 30 3.706 -3.966 2.422 1.00 0.00 C ATOM 0 H LEU A 30 2.937 -5.584 0.549 1.00 0.00 H new ATOM 0 HA LEU A 30 0.979 -4.751 2.541 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.070 -3.746 -0.130 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.868 -2.844 0.771 1.00 0.00 H new ATOM 0 HG LEU A 30 3.428 -2.339 1.051 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.023 -1.594 3.419 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.639 -1.230 2.361 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.571 -2.622 3.468 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.472 -3.463 3.012 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.098 -4.591 3.076 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.182 -4.588 1.664 1.00 0.00 H new ATOM 461 N LYS A 31 -0.125 -5.973 -0.270 1.00 0.00 N ATOM 462 CA LYS A 31 -1.383 -6.459 -0.912 1.00 0.00 C ATOM 463 C LYS A 31 -2.038 -7.452 0.036 1.00 0.00 C ATOM 464 O LYS A 31 -3.229 -7.419 0.278 1.00 0.00 O ATOM 465 CB LYS A 31 -0.937 -7.184 -2.182 1.00 0.00 C ATOM 466 CG LYS A 31 -2.069 -7.166 -3.216 1.00 0.00 C ATOM 467 CD LYS A 31 -3.152 -8.185 -2.829 1.00 0.00 C ATOM 468 CE LYS A 31 -2.537 -9.588 -2.725 1.00 0.00 C ATOM 469 NZ LYS A 31 -3.378 -10.453 -3.598 1.00 0.00 N ATOM 0 H LYS A 31 0.735 -6.224 -0.758 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.087 -5.657 -1.134 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.049 -6.704 -2.593 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.663 -8.213 -1.947 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.502 -6.168 -3.275 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.674 -7.401 -4.204 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.603 -7.905 -1.877 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.949 -8.182 -3.573 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.498 -9.587 -3.056 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.543 -9.945 -1.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.015 -11.427 -3.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.360 -10.441 -3.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.347 -10.095 -4.574 1.00 0.00 H new ATOM 483 N GLN A 32 -1.241 -8.328 0.594 1.00 0.00 N ATOM 484 CA GLN A 32 -1.776 -9.332 1.562 1.00 0.00 C ATOM 485 C GLN A 32 -2.515 -8.604 2.691 1.00 0.00 C ATOM 486 O GLN A 32 -3.562 -9.030 3.139 1.00 0.00 O ATOM 487 CB GLN A 32 -0.553 -10.066 2.099 1.00 0.00 C ATOM 488 CG GLN A 32 -0.351 -11.368 1.319 1.00 0.00 C ATOM 489 CD GLN A 32 0.500 -12.332 2.147 1.00 0.00 C ATOM 490 OE1 GLN A 32 -0.024 -13.194 2.826 1.00 0.00 O ATOM 491 NE2 GLN A 32 1.800 -12.224 2.121 1.00 0.00 N ATOM 0 H GLN A 32 -0.238 -8.391 0.419 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.482 -10.024 1.103 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.331 -9.435 2.008 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.683 -10.282 3.159 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.316 -11.821 1.091 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.137 -11.162 0.366 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.240 -11.501 1.552 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.376 -12.862 2.670 1.00 0.00 H new ATOM 500 N TYR A 33 -1.986 -7.482 3.118 1.00 0.00 N ATOM 501 CA TYR A 33 -2.667 -6.686 4.184 1.00 0.00 C ATOM 502 C TYR A 33 -4.010 -6.190 3.631 1.00 0.00 C ATOM 503 O TYR A 33 -5.020 -6.207 4.309 1.00 0.00 O ATOM 504 CB TYR A 33 -1.718 -5.517 4.478 1.00 0.00 C ATOM 505 CG TYR A 33 -2.375 -4.560 5.433 1.00 0.00 C ATOM 506 CD1 TYR A 33 -2.391 -4.851 6.795 1.00 0.00 C ATOM 507 CD2 TYR A 33 -2.980 -3.395 4.952 1.00 0.00 C ATOM 508 CE1 TYR A 33 -3.010 -3.979 7.687 1.00 0.00 C ATOM 509 CE2 TYR A 33 -3.600 -2.516 5.844 1.00 0.00 C ATOM 510 CZ TYR A 33 -3.616 -2.807 7.214 1.00 0.00 C ATOM 511 OH TYR A 33 -4.230 -1.942 8.097 1.00 0.00 O ATOM 0 H TYR A 33 -1.112 -7.084 2.773 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.872 -7.254 5.091 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.787 -5.890 4.905 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.461 -5.003 3.552 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.923 -5.754 7.160 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.968 -3.175 3.895 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -3.023 -4.206 8.743 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -4.066 -1.613 5.477 1.00 0.00 H new ATOM 0 HH TYR A 33 -4.598 -1.179 7.605 1.00 0.00 H new ATOM 521 N ILE A 34 -4.018 -5.769 2.393 1.00 0.00 N ATOM 522 CA ILE A 34 -5.285 -5.288 1.761 1.00 0.00 C ATOM 523 C ILE A 34 -6.261 -6.465 1.633 1.00 0.00 C ATOM 524 O ILE A 34 -7.465 -6.294 1.673 1.00 0.00 O ATOM 525 CB ILE A 34 -4.869 -4.774 0.376 1.00 0.00 C ATOM 526 CG1 ILE A 34 -3.858 -3.617 0.542 1.00 0.00 C ATOM 527 CG2 ILE A 34 -6.106 -4.314 -0.415 1.00 0.00 C ATOM 528 CD1 ILE A 34 -4.557 -2.331 0.994 1.00 0.00 C ATOM 0 H ILE A 34 -3.197 -5.737 1.788 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.782 -4.511 2.342 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.394 -5.579 -0.184 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.098 -3.897 1.272 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.344 -3.442 -0.403 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.797 -3.952 -1.395 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.792 -5.152 -0.538 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.607 -3.512 0.127 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.820 -1.535 1.102 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.299 -2.040 0.251 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.050 -2.502 1.951 1.00 0.00 H new ATOM 540 N ASN A 35 -5.738 -7.657 1.481 1.00 0.00 N ATOM 541 CA ASN A 35 -6.617 -8.860 1.351 1.00 0.00 C ATOM 542 C ASN A 35 -7.481 -9.023 2.605 1.00 0.00 C ATOM 543 O ASN A 35 -8.577 -9.548 2.548 1.00 0.00 O ATOM 544 CB ASN A 35 -5.657 -10.044 1.207 1.00 0.00 C ATOM 545 CG ASN A 35 -6.438 -11.287 0.777 1.00 0.00 C ATOM 546 OD1 ASN A 35 -7.327 -11.205 -0.048 1.00 0.00 O ATOM 547 ND2 ASN A 35 -6.143 -12.444 1.305 1.00 0.00 N ATOM 0 H ASN A 35 -4.737 -7.849 1.441 1.00 0.00 H new ATOM 0 HA ASN A 35 -7.297 -8.781 0.503 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -4.887 -9.813 0.471 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -5.149 -10.230 2.153 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -6.658 -13.279 1.025 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -5.397 -12.513 1.997 1.00 0.00 H new ATOM 554 N ASP A 36 -6.993 -8.575 3.734 1.00 0.00 N ATOM 555 CA ASP A 36 -7.779 -8.700 4.999 1.00 0.00 C ATOM 556 C ASP A 36 -8.855 -7.613 5.063 1.00 0.00 C ATOM 557 O ASP A 36 -10.021 -7.896 5.263 1.00 0.00 O ATOM 558 CB ASP A 36 -6.759 -8.513 6.123 1.00 0.00 C ATOM 559 CG ASP A 36 -7.170 -9.358 7.331 1.00 0.00 C ATOM 560 OD1 ASP A 36 -8.270 -9.161 7.820 1.00 0.00 O ATOM 561 OD2 ASP A 36 -6.377 -10.187 7.746 1.00 0.00 O ATOM 0 H ASP A 36 -6.082 -8.127 3.834 1.00 0.00 H new ATOM 0 HA ASP A 36 -8.292 -9.659 5.072 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.767 -8.807 5.781 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.701 -7.462 6.404 1.00 0.00 H new ATOM 566 N ASN A 37 -8.469 -6.373 4.895 1.00 0.00 N ATOM 567 CA ASN A 37 -9.468 -5.260 4.945 1.00 0.00 C ATOM 568 C ASN A 37 -10.510 -5.439 3.838 1.00 0.00 C ATOM 569 O ASN A 37 -11.648 -5.029 3.973 1.00 0.00 O ATOM 570 CB ASN A 37 -8.663 -3.977 4.717 1.00 0.00 C ATOM 571 CG ASN A 37 -7.610 -3.829 5.819 1.00 0.00 C ATOM 572 OD1 ASN A 37 -6.798 -4.710 6.021 1.00 0.00 O ATOM 573 ND2 ASN A 37 -7.590 -2.744 6.543 1.00 0.00 N ATOM 0 H ASN A 37 -7.506 -6.083 4.725 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.005 -5.236 5.893 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.180 -4.007 3.740 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -9.328 -3.113 4.717 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.892 -2.635 7.279 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -8.272 -2.005 6.373 1.00 0.00 H new ATOM 580 N GLY A 38 -10.126 -6.049 2.746 1.00 0.00 N ATOM 581 CA GLY A 38 -11.085 -6.261 1.623 1.00 0.00 C ATOM 582 C GLY A 38 -11.185 -4.985 0.785 1.00 0.00 C ATOM 583 O GLY A 38 -12.207 -4.707 0.186 1.00 0.00 O ATOM 0 H GLY A 38 -9.186 -6.410 2.584 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -10.753 -7.092 1.000 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -12.066 -6.528 2.015 1.00 0.00 H new ATOM 587 N ILE A 39 -10.131 -4.209 0.739 1.00 0.00 N ATOM 588 CA ILE A 39 -10.159 -2.947 -0.061 1.00 0.00 C ATOM 589 C ILE A 39 -9.150 -3.033 -1.210 1.00 0.00 C ATOM 590 O ILE A 39 -8.054 -2.514 -1.123 1.00 0.00 O ATOM 591 CB ILE A 39 -9.768 -1.834 0.921 1.00 0.00 C ATOM 592 CG1 ILE A 39 -10.749 -1.804 2.106 1.00 0.00 C ATOM 593 CG2 ILE A 39 -9.793 -0.481 0.203 1.00 0.00 C ATOM 594 CD1 ILE A 39 -12.181 -1.566 1.608 1.00 0.00 C ATOM 0 H ILE A 39 -9.252 -4.395 1.221 1.00 0.00 H new ATOM 0 HA ILE A 39 -11.137 -2.763 -0.507 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.763 -2.030 1.295 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -10.699 -2.746 2.652 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -10.464 -1.016 2.803 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.515 0.307 0.903 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -9.086 -0.496 -0.626 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -10.796 -0.290 -0.179 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -12.863 -1.547 2.458 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -12.230 -0.612 1.083 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -12.468 -2.369 0.929 1.00 0.00 H new ATOM 606 N ASP A 40 -9.517 -3.684 -2.284 1.00 0.00 N ATOM 607 CA ASP A 40 -8.588 -3.807 -3.446 1.00 0.00 C ATOM 608 C ASP A 40 -9.241 -3.231 -4.704 1.00 0.00 C ATOM 609 O ASP A 40 -9.878 -3.938 -5.462 1.00 0.00 O ATOM 610 CB ASP A 40 -8.348 -5.309 -3.605 1.00 0.00 C ATOM 611 CG ASP A 40 -7.276 -5.545 -4.671 1.00 0.00 C ATOM 612 OD1 ASP A 40 -6.118 -5.288 -4.386 1.00 0.00 O ATOM 613 OD2 ASP A 40 -7.632 -5.980 -5.754 1.00 0.00 O ATOM 0 H ASP A 40 -10.423 -4.137 -2.406 1.00 0.00 H new ATOM 0 HA ASP A 40 -7.657 -3.261 -3.292 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -8.032 -5.740 -2.655 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -9.274 -5.808 -3.889 1.00 0.00 H new ATOM 618 N GLY A 41 -9.090 -1.949 -4.926 1.00 0.00 N ATOM 619 CA GLY A 41 -9.703 -1.316 -6.130 1.00 0.00 C ATOM 620 C GLY A 41 -8.604 -0.766 -7.041 1.00 0.00 C ATOM 621 O GLY A 41 -8.079 -1.468 -7.885 1.00 0.00 O ATOM 0 H GLY A 41 -8.567 -1.314 -4.323 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -10.304 -2.047 -6.670 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -10.374 -0.512 -5.828 1.00 0.00 H new ATOM 625 N GLU A 42 -8.257 0.486 -6.879 1.00 0.00 N ATOM 626 CA GLU A 42 -7.194 1.090 -7.738 1.00 0.00 C ATOM 627 C GLU A 42 -6.077 1.678 -6.872 1.00 0.00 C ATOM 628 O GLU A 42 -6.316 2.503 -6.010 1.00 0.00 O ATOM 629 CB GLU A 42 -7.901 2.198 -8.531 1.00 0.00 C ATOM 630 CG GLU A 42 -7.989 1.804 -10.008 1.00 0.00 C ATOM 631 CD GLU A 42 -9.247 2.416 -10.627 1.00 0.00 C ATOM 632 OE1 GLU A 42 -9.492 3.587 -10.387 1.00 0.00 O ATOM 633 OE2 GLU A 42 -9.945 1.703 -11.329 1.00 0.00 O ATOM 0 H GLU A 42 -8.664 1.116 -6.188 1.00 0.00 H new ATOM 0 HA GLU A 42 -6.730 0.353 -8.393 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -8.901 2.364 -8.129 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -7.356 3.136 -8.427 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -7.104 2.151 -10.541 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -8.015 0.719 -10.105 1.00 0.00 H new ATOM 640 N TRP A 43 -4.860 1.257 -7.102 1.00 0.00 N ATOM 641 CA TRP A 43 -3.715 1.783 -6.303 1.00 0.00 C ATOM 642 C TRP A 43 -3.006 2.898 -7.073 1.00 0.00 C ATOM 643 O TRP A 43 -3.212 3.075 -8.259 1.00 0.00 O ATOM 644 CB TRP A 43 -2.749 0.607 -6.140 1.00 0.00 C ATOM 645 CG TRP A 43 -3.287 -0.441 -5.212 1.00 0.00 C ATOM 646 CD1 TRP A 43 -4.593 -0.721 -4.972 1.00 0.00 C ATOM 647 CD2 TRP A 43 -2.521 -1.365 -4.397 1.00 0.00 C ATOM 648 NE1 TRP A 43 -4.665 -1.776 -4.082 1.00 0.00 N ATOM 649 CE2 TRP A 43 -3.414 -2.198 -3.690 1.00 0.00 C ATOM 650 CE3 TRP A 43 -1.145 -1.558 -4.209 1.00 0.00 C ATOM 651 CZ2 TRP A 43 -2.958 -3.189 -2.826 1.00 0.00 C ATOM 652 CZ3 TRP A 43 -0.682 -2.553 -3.337 1.00 0.00 C ATOM 653 CH2 TRP A 43 -1.585 -3.365 -2.647 1.00 0.00 C ATOM 0 H TRP A 43 -4.610 0.569 -7.812 1.00 0.00 H new ATOM 0 HA TRP A 43 -4.051 2.185 -5.347 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.554 0.161 -7.115 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.795 0.972 -5.760 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -5.437 -0.205 -5.405 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -5.538 -2.191 -3.756 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.438 -0.937 -4.739 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -3.661 -3.817 -2.298 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.380 -2.693 -3.198 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.221 -4.129 -1.975 1.00 0.00 H new ATOM 664 N THR A 44 -2.146 3.624 -6.411 1.00 0.00 N ATOM 665 CA THR A 44 -1.379 4.707 -7.092 1.00 0.00 C ATOM 666 C THR A 44 -0.033 4.879 -6.391 1.00 0.00 C ATOM 667 O THR A 44 0.037 4.984 -5.181 1.00 0.00 O ATOM 668 CB THR A 44 -2.219 5.979 -6.965 1.00 0.00 C ATOM 669 OG1 THR A 44 -2.402 6.294 -5.594 1.00 0.00 O ATOM 670 CG2 THR A 44 -3.580 5.773 -7.634 1.00 0.00 C ATOM 0 H THR A 44 -1.940 3.512 -5.418 1.00 0.00 H new ATOM 0 HA THR A 44 -1.188 4.478 -8.140 1.00 0.00 H new ATOM 0 HB THR A 44 -1.701 6.801 -7.458 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.939 7.110 -5.515 1.00 0.00 H new ATOM 0 HG21 THR A 44 -4.173 6.683 -7.540 1.00 0.00 H new ATOM 0 HG22 THR A 44 -3.435 5.542 -8.689 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.102 4.948 -7.150 1.00 0.00 H new ATOM 678 N TYR A 45 1.034 4.896 -7.142 1.00 0.00 N ATOM 679 CA TYR A 45 2.385 5.048 -6.526 1.00 0.00 C ATOM 680 C TYR A 45 2.836 6.511 -6.598 1.00 0.00 C ATOM 681 O TYR A 45 2.311 7.291 -7.371 1.00 0.00 O ATOM 682 CB TYR A 45 3.305 4.161 -7.368 1.00 0.00 C ATOM 683 CG TYR A 45 4.704 4.190 -6.797 1.00 0.00 C ATOM 684 CD1 TYR A 45 4.921 3.854 -5.456 1.00 0.00 C ATOM 685 CD2 TYR A 45 5.782 4.557 -7.611 1.00 0.00 C ATOM 686 CE1 TYR A 45 6.218 3.884 -4.929 1.00 0.00 C ATOM 687 CE2 TYR A 45 7.078 4.586 -7.084 1.00 0.00 C ATOM 688 CZ TYR A 45 7.296 4.250 -5.743 1.00 0.00 C ATOM 689 OH TYR A 45 8.574 4.279 -5.223 1.00 0.00 O ATOM 0 H TYR A 45 1.029 4.811 -8.158 1.00 0.00 H new ATOM 0 HA TYR A 45 2.395 4.763 -5.474 1.00 0.00 H new ATOM 0 HB2 TYR A 45 2.928 3.138 -7.380 1.00 0.00 H new ATOM 0 HB3 TYR A 45 3.316 4.509 -8.401 1.00 0.00 H new ATOM 0 HD1 TYR A 45 4.089 3.572 -4.828 1.00 0.00 H new ATOM 0 HD2 TYR A 45 5.614 4.818 -8.645 1.00 0.00 H new ATOM 0 HE1 TYR A 45 6.386 3.625 -3.894 1.00 0.00 H new ATOM 0 HE2 TYR A 45 7.910 4.868 -7.712 1.00 0.00 H new ATOM 0 HH TYR A 45 9.205 4.552 -5.921 1.00 0.00 H new ATOM 699 N ASP A 46 3.811 6.885 -5.806 1.00 0.00 N ATOM 700 CA ASP A 46 4.305 8.297 -5.836 1.00 0.00 C ATOM 701 C ASP A 46 5.829 8.320 -5.705 1.00 0.00 C ATOM 702 O ASP A 46 6.390 7.751 -4.786 1.00 0.00 O ATOM 703 CB ASP A 46 3.661 8.997 -4.632 1.00 0.00 C ATOM 704 CG ASP A 46 2.137 8.848 -4.691 1.00 0.00 C ATOM 705 OD1 ASP A 46 1.501 9.702 -5.288 1.00 0.00 O ATOM 706 OD2 ASP A 46 1.634 7.884 -4.139 1.00 0.00 O ATOM 0 H ASP A 46 4.286 6.274 -5.141 1.00 0.00 H new ATOM 0 HA ASP A 46 4.046 8.793 -6.771 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.041 8.567 -3.705 1.00 0.00 H new ATOM 0 HB3 ASP A 46 3.931 10.053 -4.628 1.00 0.00 H new ATOM 711 N ASP A 47 6.500 8.980 -6.614 1.00 0.00 N ATOM 712 CA ASP A 47 7.994 9.053 -6.547 1.00 0.00 C ATOM 713 C ASP A 47 8.448 9.983 -5.408 1.00 0.00 C ATOM 714 O ASP A 47 9.624 10.079 -5.116 1.00 0.00 O ATOM 715 CB ASP A 47 8.435 9.607 -7.907 1.00 0.00 C ATOM 716 CG ASP A 47 7.803 10.982 -8.144 1.00 0.00 C ATOM 717 OD1 ASP A 47 6.668 11.022 -8.590 1.00 0.00 O ATOM 718 OD2 ASP A 47 8.465 11.971 -7.874 1.00 0.00 O ATOM 0 H ASP A 47 6.079 9.473 -7.401 1.00 0.00 H new ATOM 0 HA ASP A 47 8.436 8.078 -6.343 1.00 0.00 H new ATOM 0 HB2 ASP A 47 9.522 9.687 -7.941 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.140 8.921 -8.701 1.00 0.00 H new ATOM 723 N ALA A 48 7.528 10.669 -4.763 1.00 0.00 N ATOM 724 CA ALA A 48 7.909 11.591 -3.644 1.00 0.00 C ATOM 725 C ALA A 48 8.740 10.850 -2.589 1.00 0.00 C ATOM 726 O ALA A 48 9.920 11.096 -2.427 1.00 0.00 O ATOM 727 CB ALA A 48 6.579 12.050 -3.041 1.00 0.00 C ATOM 0 H ALA A 48 6.529 10.628 -4.965 1.00 0.00 H new ATOM 0 HA ALA A 48 8.517 12.425 -3.994 1.00 0.00 H new ATOM 0 HB1 ALA A 48 6.771 12.731 -2.212 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.992 12.563 -3.803 1.00 0.00 H new ATOM 0 HB3 ALA A 48 6.026 11.184 -2.678 1.00 0.00 H new ATOM 733 N THR A 49 8.124 9.944 -1.876 1.00 0.00 N ATOM 734 CA THR A 49 8.858 9.173 -0.828 1.00 0.00 C ATOM 735 C THR A 49 8.519 7.685 -0.947 1.00 0.00 C ATOM 736 O THR A 49 8.420 6.977 0.036 1.00 0.00 O ATOM 737 CB THR A 49 8.358 9.738 0.508 1.00 0.00 C ATOM 738 OG1 THR A 49 8.979 9.037 1.576 1.00 0.00 O ATOM 739 CG2 THR A 49 6.835 9.582 0.612 1.00 0.00 C ATOM 0 H THR A 49 7.138 9.703 -1.975 1.00 0.00 H new ATOM 0 HA THR A 49 9.940 9.264 -0.923 1.00 0.00 H new ATOM 0 HB THR A 49 8.610 10.797 0.564 1.00 0.00 H new ATOM 0 HG1 THR A 49 8.940 8.073 1.401 1.00 0.00 H new ATOM 0 HG21 THR A 49 6.492 9.986 1.564 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.357 10.123 -0.205 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.572 8.526 0.551 1.00 0.00 H new ATOM 747 N LYS A 50 8.334 7.212 -2.154 1.00 0.00 N ATOM 748 CA LYS A 50 7.993 5.770 -2.377 1.00 0.00 C ATOM 749 C LYS A 50 6.734 5.382 -1.593 1.00 0.00 C ATOM 750 O LYS A 50 6.718 4.400 -0.876 1.00 0.00 O ATOM 751 CB LYS A 50 9.204 4.964 -1.888 1.00 0.00 C ATOM 752 CG LYS A 50 10.462 5.412 -2.637 1.00 0.00 C ATOM 753 CD LYS A 50 11.661 4.586 -2.166 1.00 0.00 C ATOM 754 CE LYS A 50 11.957 4.906 -0.699 1.00 0.00 C ATOM 755 NZ LYS A 50 13.443 4.909 -0.599 1.00 0.00 N ATOM 0 H LYS A 50 8.405 7.769 -3.005 1.00 0.00 H new ATOM 0 HA LYS A 50 7.783 5.572 -3.428 1.00 0.00 H new ATOM 0 HB2 LYS A 50 9.338 5.106 -0.816 1.00 0.00 H new ATOM 0 HB3 LYS A 50 9.033 3.900 -2.049 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.322 5.288 -3.711 1.00 0.00 H new ATOM 0 HG3 LYS A 50 10.645 6.472 -2.459 1.00 0.00 H new ATOM 0 HD2 LYS A 50 11.452 3.523 -2.282 1.00 0.00 H new ATOM 0 HD3 LYS A 50 12.533 4.808 -2.781 1.00 0.00 H new ATOM 0 HE2 LYS A 50 11.540 5.872 -0.414 1.00 0.00 H new ATOM 0 HE3 LYS A 50 11.518 4.161 -0.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 13.725 5.121 0.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 13.811 3.975 -0.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 13.832 5.633 -1.236 1.00 0.00 H new ATOM 769 N THR A 51 5.678 6.143 -1.738 1.00 0.00 N ATOM 770 CA THR A 51 4.409 5.819 -1.017 1.00 0.00 C ATOM 771 C THR A 51 3.432 5.141 -1.984 1.00 0.00 C ATOM 772 O THR A 51 3.655 5.115 -3.180 1.00 0.00 O ATOM 773 CB THR A 51 3.863 7.170 -0.542 1.00 0.00 C ATOM 774 OG1 THR A 51 4.801 7.769 0.340 1.00 0.00 O ATOM 775 CG2 THR A 51 2.535 6.970 0.193 1.00 0.00 C ATOM 0 H THR A 51 5.640 6.976 -2.326 1.00 0.00 H new ATOM 0 HA THR A 51 4.560 5.136 -0.181 1.00 0.00 H new ATOM 0 HB THR A 51 3.700 7.814 -1.406 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.351 8.448 0.884 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.155 7.936 0.527 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.812 6.509 -0.480 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.691 6.323 1.056 1.00 0.00 H new ATOM 783 N TRP A 52 2.360 4.586 -1.477 1.00 0.00 N ATOM 784 CA TRP A 52 1.376 3.901 -2.368 1.00 0.00 C ATOM 785 C TRP A 52 -0.059 4.277 -1.992 1.00 0.00 C ATOM 786 O TRP A 52 -0.295 5.140 -1.169 1.00 0.00 O ATOM 787 CB TRP A 52 1.587 2.413 -2.118 1.00 0.00 C ATOM 788 CG TRP A 52 2.792 1.926 -2.847 1.00 0.00 C ATOM 789 CD1 TRP A 52 4.031 1.804 -2.325 1.00 0.00 C ATOM 790 CD2 TRP A 52 2.878 1.474 -4.219 1.00 0.00 C ATOM 791 NE1 TRP A 52 4.881 1.318 -3.306 1.00 0.00 N ATOM 792 CE2 TRP A 52 4.211 1.098 -4.494 1.00 0.00 C ATOM 793 CE3 TRP A 52 1.928 1.364 -5.238 1.00 0.00 C ATOM 794 CZ2 TRP A 52 4.589 0.626 -5.752 1.00 0.00 C ATOM 795 CZ3 TRP A 52 2.298 0.888 -6.506 1.00 0.00 C ATOM 796 CH2 TRP A 52 3.628 0.521 -6.763 1.00 0.00 C ATOM 0 H TRP A 52 2.124 4.578 -0.485 1.00 0.00 H new ATOM 0 HA TRP A 52 1.522 4.183 -3.411 1.00 0.00 H new ATOM 0 HB2 TRP A 52 1.703 2.231 -1.050 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.708 1.856 -2.443 1.00 0.00 H new ATOM 0 HD1 TRP A 52 4.313 2.045 -1.311 1.00 0.00 H new ATOM 0 HE1 TRP A 52 5.877 1.144 -3.168 1.00 0.00 H new ATOM 0 HE3 TRP A 52 0.903 1.647 -5.049 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 5.614 0.344 -5.943 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 1.556 0.804 -7.287 1.00 0.00 H new ATOM 0 HH2 TRP A 52 3.909 0.158 -7.740 1.00 0.00 H new ATOM 807 N THR A 53 -1.019 3.613 -2.590 1.00 0.00 N ATOM 808 CA THR A 53 -2.453 3.895 -2.279 1.00 0.00 C ATOM 809 C THR A 53 -3.311 2.674 -2.632 1.00 0.00 C ATOM 810 O THR A 53 -2.816 1.686 -3.141 1.00 0.00 O ATOM 811 CB THR A 53 -2.839 5.090 -3.156 1.00 0.00 C ATOM 812 OG1 THR A 53 -1.760 6.013 -3.213 1.00 0.00 O ATOM 813 CG2 THR A 53 -4.069 5.781 -2.567 1.00 0.00 C ATOM 0 H THR A 53 -0.867 2.882 -3.285 1.00 0.00 H new ATOM 0 HA THR A 53 -2.608 4.109 -1.222 1.00 0.00 H new ATOM 0 HB THR A 53 -3.066 4.738 -4.162 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.630 6.308 -4.139 1.00 0.00 H new ATOM 0 HG21 THR A 53 -4.343 6.631 -3.192 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.899 5.076 -2.529 1.00 0.00 H new ATOM 0 HG23 THR A 53 -3.843 6.129 -1.559 1.00 0.00 H new ATOM 821 N VAL A 54 -4.591 2.733 -2.361 1.00 0.00 N ATOM 822 CA VAL A 54 -5.494 1.575 -2.672 1.00 0.00 C ATOM 823 C VAL A 54 -6.956 1.977 -2.435 1.00 0.00 C ATOM 824 O VAL A 54 -7.536 1.671 -1.410 1.00 0.00 O ATOM 825 CB VAL A 54 -5.059 0.444 -1.714 1.00 0.00 C ATOM 826 CG1 VAL A 54 -5.060 0.952 -0.272 1.00 0.00 C ATOM 827 CG2 VAL A 54 -6.015 -0.752 -1.823 1.00 0.00 C ATOM 0 H VAL A 54 -5.054 3.536 -1.936 1.00 0.00 H new ATOM 0 HA VAL A 54 -5.420 1.256 -3.712 1.00 0.00 H new ATOM 0 HB VAL A 54 -4.054 0.127 -1.994 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.752 0.148 0.397 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -4.365 1.787 -0.180 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -6.063 1.283 -0.004 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -5.693 -1.539 -1.141 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -7.025 -0.436 -1.561 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -6.007 -1.132 -2.845 1.00 0.00 H new ATOM 837 N THR A 55 -7.552 2.656 -3.383 1.00 0.00 N ATOM 838 CA THR A 55 -8.976 3.081 -3.229 1.00 0.00 C ATOM 839 C THR A 55 -9.913 1.928 -3.599 1.00 0.00 C ATOM 840 O THR A 55 -9.674 1.207 -4.548 1.00 0.00 O ATOM 841 CB THR A 55 -9.150 4.246 -4.205 1.00 0.00 C ATOM 842 OG1 THR A 55 -8.035 5.121 -4.098 1.00 0.00 O ATOM 843 CG2 THR A 55 -10.433 5.007 -3.869 1.00 0.00 C ATOM 0 H THR A 55 -7.112 2.935 -4.260 1.00 0.00 H new ATOM 0 HA THR A 55 -9.213 3.369 -2.205 1.00 0.00 H new ATOM 0 HB THR A 55 -9.215 3.862 -5.223 1.00 0.00 H new ATOM 0 HG1 THR A 55 -8.144 5.867 -4.724 1.00 0.00 H new ATOM 0 HG21 THR A 55 -10.557 5.837 -4.565 1.00 0.00 H new ATOM 0 HG22 THR A 55 -11.287 4.335 -3.951 1.00 0.00 H new ATOM 0 HG23 THR A 55 -10.371 5.393 -2.851 1.00 0.00 H new ATOM 851 N GLU A 56 -10.977 1.754 -2.856 1.00 0.00 N ATOM 852 CA GLU A 56 -11.936 0.648 -3.162 1.00 0.00 C ATOM 853 C GLU A 56 -12.559 0.857 -4.545 1.00 0.00 C ATOM 854 O GLU A 56 -12.817 -0.132 -5.212 1.00 0.00 O ATOM 855 CB GLU A 56 -13.010 0.730 -2.075 1.00 0.00 C ATOM 856 CG GLU A 56 -13.471 -0.682 -1.703 1.00 0.00 C ATOM 857 CD GLU A 56 -14.723 -1.041 -2.506 1.00 0.00 C ATOM 858 OE1 GLU A 56 -15.708 -0.334 -2.377 1.00 0.00 O ATOM 859 OE2 GLU A 56 -14.674 -2.017 -3.237 1.00 0.00 O ATOM 860 OXT GLU A 56 -12.767 2.001 -4.913 1.00 0.00 O ATOM 0 H GLU A 56 -11.223 2.330 -2.051 1.00 0.00 H new ATOM 0 HA GLU A 56 -11.446 -0.326 -3.174 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -12.614 1.238 -1.196 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -13.856 1.319 -2.429 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -12.677 -1.400 -1.907 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -13.683 -0.737 -0.635 1.00 0.00 H new