USER MOD reduce.3.24.130724 H: found=0, std=0, add=435, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 436 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 9 ASN : amide:sc= 0.0883 K(o=0.46,f=-1.2) USER MOD Set 1.2: A 59 ASN : amide:sc= 0.371 K(o=0.46,f=-1.5) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -0.0237 X(o=-0.024,f=-0.024) USER MOD Single : A 16 SER OG : rot 83:sc= 0.62 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 0.459 K(o=0.46,f=-1.1) USER MOD Single : A 30 THR OG1 : rot 79:sc= 1.29 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot -28:sc= 0.106 USER MOD Single : A 41 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0287) USER MOD Single : A 42 GLN : amide:sc= -0.52 K(o=-0.52,f=-1.1) USER MOD Single : A 44 ASN : amide:sc= 0.995 K(o=1,f=-0.11) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 GLN : amide:sc= -0.0758 X(o=-0.076,f=0) USER MOD ----------------------------------------------------------------- ATOM 33 N GLU A 3 -21.942 3.680 -1.718 1.00 0.00 N ATOM 34 CA GLU A 3 -20.675 2.989 -1.623 1.00 0.00 C ATOM 35 C GLU A 3 -19.653 3.979 -1.050 1.00 0.00 C ATOM 36 O GLU A 3 -19.990 5.138 -0.794 1.00 0.00 O ATOM 37 CB GLU A 3 -20.317 2.536 -3.041 1.00 0.00 C ATOM 38 CG GLU A 3 -21.193 1.375 -3.535 1.00 0.00 C ATOM 39 CD GLU A 3 -22.658 1.732 -3.799 1.00 0.00 C ATOM 40 OE1 GLU A 3 -22.933 2.437 -4.794 1.00 0.00 O ATOM 41 OE2 GLU A 3 -23.547 1.267 -3.044 1.00 0.00 O ATOM 0 HA GLU A 3 -20.700 2.116 -0.971 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -20.421 3.379 -3.724 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -19.271 2.232 -3.067 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -20.760 0.980 -4.454 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -21.158 0.574 -2.796 1.00 0.00 H new ATOM 48 N VAL A 4 -18.415 3.550 -0.827 1.00 0.00 N ATOM 49 CA VAL A 4 -17.333 4.379 -0.308 1.00 0.00 C ATOM 50 C VAL A 4 -16.214 4.401 -1.348 1.00 0.00 C ATOM 51 O VAL A 4 -16.247 3.623 -2.308 1.00 0.00 O ATOM 52 CB VAL A 4 -16.861 3.890 1.078 1.00 0.00 C ATOM 53 CG1 VAL A 4 -17.982 4.017 2.118 1.00 0.00 C ATOM 54 CG2 VAL A 4 -16.336 2.453 1.108 1.00 0.00 C ATOM 0 H VAL A 4 -18.129 2.588 -1.008 1.00 0.00 H new ATOM 0 HA VAL A 4 -17.680 5.399 -0.145 1.00 0.00 H new ATOM 0 HB VAL A 4 -16.022 4.543 1.321 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -17.623 3.666 3.085 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -18.285 5.061 2.201 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -18.836 3.415 1.808 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -16.028 2.199 2.122 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -17.123 1.771 0.786 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -15.482 2.364 0.437 1.00 0.00 H new ATOM 64 N THR A 5 -15.248 5.300 -1.182 1.00 0.00 N ATOM 65 CA THR A 5 -14.111 5.442 -2.072 1.00 0.00 C ATOM 66 C THR A 5 -12.896 5.525 -1.148 1.00 0.00 C ATOM 67 O THR A 5 -12.702 6.541 -0.474 1.00 0.00 O ATOM 68 CB THR A 5 -14.302 6.648 -3.012 1.00 0.00 C ATOM 69 OG1 THR A 5 -15.580 6.612 -3.638 1.00 0.00 O ATOM 70 CG2 THR A 5 -13.241 6.629 -4.114 1.00 0.00 C ATOM 0 H THR A 5 -15.238 5.962 -0.406 1.00 0.00 H new ATOM 0 HA THR A 5 -13.983 4.606 -2.760 1.00 0.00 H new ATOM 0 HB THR A 5 -14.214 7.550 -2.407 1.00 0.00 H new ATOM 0 HG1 THR A 5 -15.677 7.388 -4.228 1.00 0.00 H new ATOM 0 HG21 THR A 5 -13.385 7.485 -4.773 1.00 0.00 H new ATOM 0 HG22 THR A 5 -12.249 6.679 -3.665 1.00 0.00 H new ATOM 0 HG23 THR A 5 -13.332 5.709 -4.691 1.00 0.00 H new ATOM 78 N ILE A 6 -12.167 4.416 -1.013 1.00 0.00 N ATOM 79 CA ILE A 6 -10.985 4.303 -0.168 1.00 0.00 C ATOM 80 C ILE A 6 -9.750 4.545 -1.039 1.00 0.00 C ATOM 81 O ILE A 6 -9.572 3.881 -2.065 1.00 0.00 O ATOM 82 CB ILE A 6 -10.933 2.921 0.539 1.00 0.00 C ATOM 83 CG1 ILE A 6 -12.242 2.642 1.321 1.00 0.00 C ATOM 84 CG2 ILE A 6 -9.712 2.850 1.477 1.00 0.00 C ATOM 85 CD1 ILE A 6 -12.233 1.390 2.209 1.00 0.00 C ATOM 0 H ILE A 6 -12.392 3.550 -1.503 1.00 0.00 H new ATOM 0 HA ILE A 6 -11.019 5.050 0.625 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.833 2.150 -0.225 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -12.461 3.507 1.947 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -13.059 2.551 0.605 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -9.686 1.877 1.967 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.799 2.989 0.897 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.786 3.634 2.231 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -13.197 1.291 2.709 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -12.051 0.509 1.594 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -11.444 1.480 2.956 1.00 0.00 H new ATOM 97 N LYS A 7 -8.903 5.502 -0.656 1.00 0.00 N ATOM 98 CA LYS A 7 -7.680 5.806 -1.380 1.00 0.00 C ATOM 99 C LYS A 7 -6.587 4.965 -0.757 1.00 0.00 C ATOM 100 O LYS A 7 -6.527 4.837 0.464 1.00 0.00 O ATOM 101 CB LYS A 7 -7.302 7.288 -1.246 1.00 0.00 C ATOM 102 CG LYS A 7 -6.009 7.577 -2.032 1.00 0.00 C ATOM 103 CD LYS A 7 -5.786 9.064 -2.286 1.00 0.00 C ATOM 104 CE LYS A 7 -5.520 9.848 -1.001 1.00 0.00 C ATOM 105 NZ LYS A 7 -5.636 11.296 -1.243 1.00 0.00 N ATOM 0 H LYS A 7 -9.051 6.086 0.167 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.815 5.593 -2.440 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -8.112 7.913 -1.621 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.163 7.542 -0.195 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.158 7.177 -1.481 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.046 7.052 -2.987 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.943 9.190 -2.965 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.662 9.479 -2.785 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.229 9.545 -0.230 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.523 9.615 -0.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.452 11.812 -0.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.943 11.584 -1.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.595 11.516 -1.579 1.00 0.00 H new ATOM 119 N ALA A 8 -5.709 4.423 -1.582 1.00 0.00 N ATOM 120 CA ALA A 8 -4.586 3.621 -1.157 1.00 0.00 C ATOM 121 C ALA A 8 -3.325 4.296 -1.665 1.00 0.00 C ATOM 122 O ALA A 8 -3.100 4.422 -2.872 1.00 0.00 O ATOM 123 CB ALA A 8 -4.698 2.195 -1.671 1.00 0.00 C ATOM 0 H ALA A 8 -5.763 4.535 -2.594 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.563 3.551 -0.069 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -3.837 1.618 -1.333 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.612 1.741 -1.288 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.725 2.202 -2.761 1.00 0.00 H new ATOM 129 N ASN A 9 -2.549 4.815 -0.726 1.00 0.00 N ATOM 130 CA ASN A 9 -1.283 5.470 -0.983 1.00 0.00 C ATOM 131 C ASN A 9 -0.299 4.313 -0.985 1.00 0.00 C ATOM 132 O ASN A 9 -0.236 3.592 0.009 1.00 0.00 O ATOM 133 CB ASN A 9 -0.956 6.463 0.139 1.00 0.00 C ATOM 134 CG ASN A 9 -1.987 7.573 0.217 1.00 0.00 C ATOM 135 OD1 ASN A 9 -2.119 8.372 -0.705 1.00 0.00 O ATOM 136 ND2 ASN A 9 -2.752 7.628 1.291 1.00 0.00 N ATOM 0 H ASN A 9 -2.793 4.789 0.264 1.00 0.00 H new ATOM 0 HA ASN A 9 -1.270 6.047 -1.908 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -0.915 5.936 1.092 1.00 0.00 H new ATOM 0 HB3 ASN A 9 0.031 6.893 -0.031 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -3.472 8.346 1.368 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.623 6.952 2.044 1.00 0.00 H new ATOM 143 N LEU A 10 0.420 4.087 -2.079 1.00 0.00 N ATOM 144 CA LEU A 10 1.390 3.009 -2.209 1.00 0.00 C ATOM 145 C LEU A 10 2.760 3.660 -2.316 1.00 0.00 C ATOM 146 O LEU A 10 3.037 4.423 -3.244 1.00 0.00 O ATOM 147 CB LEU A 10 1.064 2.136 -3.427 1.00 0.00 C ATOM 148 CG LEU A 10 -0.167 1.228 -3.207 1.00 0.00 C ATOM 149 CD1 LEU A 10 -1.101 1.241 -4.422 1.00 0.00 C ATOM 150 CD2 LEU A 10 0.257 -0.212 -2.890 1.00 0.00 C ATOM 0 H LEU A 10 0.342 4.662 -2.918 1.00 0.00 H new ATOM 0 HA LEU A 10 1.365 2.343 -1.347 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.886 2.778 -4.290 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.928 1.516 -3.664 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.711 1.630 -2.352 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.955 0.591 -4.231 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.451 2.258 -4.601 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.562 0.883 -5.299 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.630 -0.828 -2.740 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.840 -0.611 -3.720 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.863 -0.222 -1.984 1.00 0.00 H new ATOM 162 N ILE A 11 3.624 3.376 -1.351 1.00 0.00 N ATOM 163 CA ILE A 11 4.967 3.917 -1.278 1.00 0.00 C ATOM 164 C ILE A 11 5.918 2.739 -1.437 1.00 0.00 C ATOM 165 O ILE A 11 5.905 1.804 -0.632 1.00 0.00 O ATOM 166 CB ILE A 11 5.139 4.701 0.035 1.00 0.00 C ATOM 167 CG1 ILE A 11 4.109 5.848 0.205 1.00 0.00 C ATOM 168 CG2 ILE A 11 6.555 5.280 0.105 1.00 0.00 C ATOM 169 CD1 ILE A 11 2.814 5.438 0.920 1.00 0.00 C ATOM 0 H ILE A 11 3.401 2.747 -0.580 1.00 0.00 H new ATOM 0 HA ILE A 11 5.182 4.637 -2.067 1.00 0.00 H new ATOM 0 HB ILE A 11 4.966 3.994 0.846 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.576 6.659 0.763 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.857 6.242 -0.779 1.00 0.00 H new ATOM 0 HG21 ILE A 11 6.676 5.835 1.035 1.00 0.00 H new ATOM 0 HG22 ILE A 11 7.282 4.469 0.070 1.00 0.00 H new ATOM 0 HG23 ILE A 11 6.717 5.949 -0.740 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.152 6.300 0.996 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.320 4.649 0.353 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.050 5.073 1.920 1.00 0.00 H new ATOM 181 N PHE A 12 6.665 2.737 -2.538 1.00 0.00 N ATOM 182 CA PHE A 12 7.618 1.695 -2.857 1.00 0.00 C ATOM 183 C PHE A 12 8.915 1.905 -2.078 1.00 0.00 C ATOM 184 O PHE A 12 9.337 3.034 -1.807 1.00 0.00 O ATOM 185 CB PHE A 12 7.916 1.721 -4.360 1.00 0.00 C ATOM 186 CG PHE A 12 6.742 1.416 -5.276 1.00 0.00 C ATOM 187 CD1 PHE A 12 6.163 0.134 -5.274 1.00 0.00 C ATOM 188 CD2 PHE A 12 6.279 2.377 -6.194 1.00 0.00 C ATOM 189 CE1 PHE A 12 5.181 -0.203 -6.222 1.00 0.00 C ATOM 190 CE2 PHE A 12 5.309 2.036 -7.153 1.00 0.00 C ATOM 191 CZ PHE A 12 4.773 0.739 -7.182 1.00 0.00 C ATOM 0 H PHE A 12 6.619 3.475 -3.241 1.00 0.00 H new ATOM 0 HA PHE A 12 7.193 0.730 -2.581 1.00 0.00 H new ATOM 0 HB2 PHE A 12 8.305 2.706 -4.616 1.00 0.00 H new ATOM 0 HB3 PHE A 12 8.709 1.002 -4.566 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.474 -0.595 -4.541 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.671 3.383 -6.162 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.739 -1.188 -6.213 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.976 2.773 -7.868 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.051 0.466 -7.938 1.00 0.00 H new ATOM 201 N ALA A 13 9.566 0.797 -1.736 1.00 0.00 N ATOM 202 CA ALA A 13 10.836 0.768 -1.021 1.00 0.00 C ATOM 203 C ALA A 13 11.950 1.243 -1.966 1.00 0.00 C ATOM 204 O ALA A 13 12.985 1.734 -1.519 1.00 0.00 O ATOM 205 CB ALA A 13 11.111 -0.652 -0.519 1.00 0.00 C ATOM 0 H ALA A 13 9.212 -0.134 -1.956 1.00 0.00 H new ATOM 0 HA ALA A 13 10.799 1.432 -0.158 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.061 -0.671 0.015 1.00 0.00 H new ATOM 0 HB2 ALA A 13 10.310 -0.962 0.153 1.00 0.00 H new ATOM 0 HB3 ALA A 13 11.158 -1.335 -1.367 1.00 0.00 H new ATOM 211 N ASN A 14 11.721 1.143 -3.285 1.00 0.00 N ATOM 212 CA ASN A 14 12.680 1.576 -4.296 1.00 0.00 C ATOM 213 C ASN A 14 12.877 3.097 -4.263 1.00 0.00 C ATOM 214 O ASN A 14 13.908 3.581 -4.723 1.00 0.00 O ATOM 215 CB ASN A 14 12.230 1.140 -5.700 1.00 0.00 C ATOM 216 CG ASN A 14 13.338 1.380 -6.725 1.00 0.00 C ATOM 217 OD1 ASN A 14 14.416 0.800 -6.614 1.00 0.00 O ATOM 218 ND2 ASN A 14 13.122 2.204 -7.735 1.00 0.00 N ATOM 0 H ASN A 14 10.861 0.757 -3.674 1.00 0.00 H new ATOM 0 HA ASN A 14 13.633 1.099 -4.065 1.00 0.00 H new ATOM 0 HB2 ASN A 14 11.962 0.084 -5.689 1.00 0.00 H new ATOM 0 HB3 ASN A 14 11.336 1.693 -5.988 1.00 0.00 H new ATOM 0 HD21 ASN A 14 13.852 2.362 -8.429 1.00 0.00 H new ATOM 0 HD22 ASN A 14 12.225 2.682 -7.821 1.00 0.00 H new ATOM 225 N GLY A 15 11.896 3.850 -3.747 1.00 0.00 N ATOM 226 CA GLY A 15 11.922 5.304 -3.628 1.00 0.00 C ATOM 227 C GLY A 15 10.731 5.991 -4.295 1.00 0.00 C ATOM 228 O GLY A 15 10.465 7.157 -4.002 1.00 0.00 O ATOM 0 H GLY A 15 11.032 3.442 -3.389 1.00 0.00 H new ATOM 0 HA2 GLY A 15 11.943 5.574 -2.572 1.00 0.00 H new ATOM 0 HA3 GLY A 15 12.844 5.681 -4.071 1.00 0.00 H new ATOM 232 N SER A 16 10.011 5.316 -5.190 1.00 0.00 N ATOM 233 CA SER A 16 8.865 5.880 -5.890 1.00 0.00 C ATOM 234 C SER A 16 7.558 5.765 -5.095 1.00 0.00 C ATOM 235 O SER A 16 7.485 5.100 -4.060 1.00 0.00 O ATOM 236 CB SER A 16 8.761 5.204 -7.260 1.00 0.00 C ATOM 237 OG SER A 16 8.961 3.799 -7.221 1.00 0.00 O ATOM 0 H SER A 16 10.212 4.351 -5.450 1.00 0.00 H new ATOM 0 HA SER A 16 9.023 6.951 -6.013 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.778 5.410 -7.683 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.496 5.648 -7.931 1.00 0.00 H new ATOM 0 HG SER A 16 8.124 3.356 -6.967 1.00 0.00 H new ATOM 243 N THR A 17 6.503 6.403 -5.600 1.00 0.00 N ATOM 244 CA THR A 17 5.167 6.410 -5.020 1.00 0.00 C ATOM 245 C THR A 17 4.142 6.205 -6.138 1.00 0.00 C ATOM 246 O THR A 17 4.416 6.485 -7.312 1.00 0.00 O ATOM 247 CB THR A 17 4.928 7.699 -4.211 1.00 0.00 C ATOM 248 OG1 THR A 17 5.348 8.862 -4.898 1.00 0.00 O ATOM 249 CG2 THR A 17 5.692 7.672 -2.892 1.00 0.00 C ATOM 0 H THR A 17 6.561 6.950 -6.459 1.00 0.00 H new ATOM 0 HA THR A 17 5.058 5.590 -4.311 1.00 0.00 H new ATOM 0 HB THR A 17 3.851 7.735 -4.046 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.173 9.651 -4.343 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.504 8.595 -2.343 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.360 6.822 -2.297 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.760 7.580 -3.092 1.00 0.00 H new ATOM 257 N GLN A 18 2.957 5.716 -5.780 1.00 0.00 N ATOM 258 CA GLN A 18 1.840 5.425 -6.661 1.00 0.00 C ATOM 259 C GLN A 18 0.558 5.585 -5.837 1.00 0.00 C ATOM 260 O GLN A 18 0.551 5.331 -4.632 1.00 0.00 O ATOM 261 CB GLN A 18 2.013 3.990 -7.190 1.00 0.00 C ATOM 262 CG GLN A 18 1.003 3.570 -8.265 1.00 0.00 C ATOM 263 CD GLN A 18 1.161 2.086 -8.586 1.00 0.00 C ATOM 264 OE1 GLN A 18 0.650 1.240 -7.860 1.00 0.00 O ATOM 265 NE2 GLN A 18 1.883 1.723 -9.631 1.00 0.00 N ATOM 0 H GLN A 18 2.743 5.501 -4.806 1.00 0.00 H new ATOM 0 HA GLN A 18 1.792 6.097 -7.518 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.019 3.888 -7.598 1.00 0.00 H new ATOM 0 HB3 GLN A 18 1.937 3.298 -6.351 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -0.011 3.769 -7.919 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.154 4.163 -9.167 1.00 0.00 H new ATOM 0 HE21 GLN A 18 2.305 2.432 -10.230 1.00 0.00 H new ATOM 0 HE22 GLN A 18 2.018 0.734 -9.838 1.00 0.00 H new ATOM 274 N THR A 19 -0.528 6.037 -6.452 1.00 0.00 N ATOM 275 CA THR A 19 -1.812 6.223 -5.786 1.00 0.00 C ATOM 276 C THR A 19 -2.858 5.400 -6.538 1.00 0.00 C ATOM 277 O THR A 19 -2.812 5.310 -7.770 1.00 0.00 O ATOM 278 CB THR A 19 -2.165 7.717 -5.734 1.00 0.00 C ATOM 279 OG1 THR A 19 -1.027 8.508 -5.412 1.00 0.00 O ATOM 280 CG2 THR A 19 -3.249 8.019 -4.701 1.00 0.00 C ATOM 0 H THR A 19 -0.542 6.288 -7.441 1.00 0.00 H new ATOM 0 HA THR A 19 -1.774 5.877 -4.753 1.00 0.00 H new ATOM 0 HB THR A 19 -2.532 7.968 -6.729 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.282 9.454 -5.388 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.464 9.088 -4.701 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.154 7.466 -4.952 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.903 7.719 -3.712 1.00 0.00 H new ATOM 288 N ALA A 20 -3.745 4.736 -5.800 1.00 0.00 N ATOM 289 CA ALA A 20 -4.829 3.913 -6.315 1.00 0.00 C ATOM 290 C ALA A 20 -6.084 4.261 -5.513 1.00 0.00 C ATOM 291 O ALA A 20 -5.988 4.705 -4.366 1.00 0.00 O ATOM 292 CB ALA A 20 -4.460 2.430 -6.184 1.00 0.00 C ATOM 0 H ALA A 20 -3.724 4.760 -4.781 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.010 4.104 -7.373 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.274 1.817 -6.571 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.553 2.229 -6.753 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.291 2.188 -5.135 1.00 0.00 H new ATOM 298 N GLU A 21 -7.265 4.028 -6.078 1.00 0.00 N ATOM 299 CA GLU A 21 -8.547 4.323 -5.435 1.00 0.00 C ATOM 300 C GLU A 21 -9.462 3.125 -5.643 1.00 0.00 C ATOM 301 O GLU A 21 -9.564 2.622 -6.767 1.00 0.00 O ATOM 302 CB GLU A 21 -9.157 5.604 -6.023 1.00 0.00 C ATOM 303 CG GLU A 21 -8.238 6.814 -5.802 1.00 0.00 C ATOM 304 CD GLU A 21 -8.876 8.115 -6.278 1.00 0.00 C ATOM 305 OE1 GLU A 21 -9.188 8.214 -7.486 1.00 0.00 O ATOM 306 OE2 GLU A 21 -9.010 9.038 -5.434 1.00 0.00 O ATOM 0 H GLU A 21 -7.363 3.623 -7.009 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.410 4.495 -4.367 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -9.333 5.469 -7.090 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -10.126 5.792 -5.562 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -7.996 6.896 -4.742 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.299 6.657 -6.332 1.00 0.00 H new ATOM 313 N PHE A 22 -10.124 2.665 -4.586 1.00 0.00 N ATOM 314 CA PHE A 22 -11.018 1.517 -4.589 1.00 0.00 C ATOM 315 C PHE A 22 -12.408 1.972 -4.202 1.00 0.00 C ATOM 316 O PHE A 22 -12.584 2.677 -3.206 1.00 0.00 O ATOM 317 CB PHE A 22 -10.504 0.462 -3.602 1.00 0.00 C ATOM 318 CG PHE A 22 -9.134 -0.049 -3.978 1.00 0.00 C ATOM 319 CD1 PHE A 22 -7.989 0.691 -3.632 1.00 0.00 C ATOM 320 CD2 PHE A 22 -9.015 -1.195 -4.782 1.00 0.00 C ATOM 321 CE1 PHE A 22 -6.741 0.319 -4.149 1.00 0.00 C ATOM 322 CE2 PHE A 22 -7.755 -1.594 -5.255 1.00 0.00 C ATOM 323 CZ PHE A 22 -6.625 -0.810 -4.969 1.00 0.00 C ATOM 0 H PHE A 22 -10.048 3.101 -3.667 1.00 0.00 H new ATOM 0 HA PHE A 22 -11.052 1.074 -5.584 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.468 0.890 -2.600 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -11.204 -0.372 -3.567 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.071 1.541 -2.971 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -9.894 -1.769 -5.036 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.865 0.905 -3.914 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.655 -2.499 -5.836 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.664 -1.079 -5.383 1.00 0.00 H new ATOM 333 N GLN A 23 -13.383 1.573 -5.003 1.00 0.00 N ATOM 334 CA GLN A 23 -14.783 1.892 -4.826 1.00 0.00 C ATOM 335 C GLN A 23 -15.549 0.604 -4.538 1.00 0.00 C ATOM 336 O GLN A 23 -15.120 -0.480 -4.939 1.00 0.00 O ATOM 337 CB GLN A 23 -15.285 2.600 -6.092 1.00 0.00 C ATOM 338 CG GLN A 23 -14.632 3.972 -6.265 1.00 0.00 C ATOM 339 CD GLN A 23 -15.068 4.651 -7.552 1.00 0.00 C ATOM 340 OE1 GLN A 23 -16.016 5.432 -7.568 1.00 0.00 O ATOM 341 NE2 GLN A 23 -14.373 4.407 -8.646 1.00 0.00 N ATOM 0 H GLN A 23 -13.210 0.995 -5.826 1.00 0.00 H new ATOM 0 HA GLN A 23 -14.937 2.564 -3.982 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -15.072 1.982 -6.964 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -16.368 2.715 -6.040 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -14.889 4.605 -5.416 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -13.548 3.860 -6.263 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -13.588 3.756 -8.617 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -14.620 4.869 -9.521 1.00 0.00 H new ATOM 350 N GLY A 24 -16.712 0.739 -3.910 1.00 0.00 N ATOM 351 CA GLY A 24 -17.580 -0.366 -3.541 1.00 0.00 C ATOM 352 C GLY A 24 -17.926 -0.229 -2.070 1.00 0.00 C ATOM 353 O GLY A 24 -17.811 0.864 -1.510 1.00 0.00 O ATOM 0 H GLY A 24 -17.085 1.648 -3.637 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -18.486 -0.356 -4.147 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -17.083 -1.318 -3.727 1.00 0.00 H new ATOM 357 N THR A 25 -18.454 -1.280 -1.450 1.00 0.00 N ATOM 358 CA THR A 25 -18.769 -1.195 -0.033 1.00 0.00 C ATOM 359 C THR A 25 -17.458 -1.172 0.757 1.00 0.00 C ATOM 360 O THR A 25 -16.380 -1.425 0.208 1.00 0.00 O ATOM 361 CB THR A 25 -19.683 -2.344 0.399 1.00 0.00 C ATOM 362 OG1 THR A 25 -19.127 -3.610 0.121 1.00 0.00 O ATOM 363 CG2 THR A 25 -21.039 -2.253 -0.291 1.00 0.00 C ATOM 0 H THR A 25 -18.667 -2.174 -1.892 1.00 0.00 H new ATOM 0 HA THR A 25 -19.319 -0.276 0.171 1.00 0.00 H new ATOM 0 HB THR A 25 -19.801 -2.243 1.478 1.00 0.00 H new ATOM 0 HG1 THR A 25 -19.745 -4.311 0.416 1.00 0.00 H new ATOM 0 HG21 THR A 25 -21.669 -3.081 0.034 1.00 0.00 H new ATOM 0 HG22 THR A 25 -21.518 -1.309 -0.030 1.00 0.00 H new ATOM 0 HG23 THR A 25 -20.902 -2.303 -1.371 1.00 0.00 H new ATOM 371 N PHE A 26 -17.545 -0.899 2.058 1.00 0.00 N ATOM 372 CA PHE A 26 -16.376 -0.848 2.924 1.00 0.00 C ATOM 373 C PHE A 26 -15.596 -2.168 2.853 1.00 0.00 C ATOM 374 O PHE A 26 -14.383 -2.155 2.659 1.00 0.00 O ATOM 375 CB PHE A 26 -16.833 -0.525 4.350 1.00 0.00 C ATOM 376 CG PHE A 26 -15.738 0.020 5.235 1.00 0.00 C ATOM 377 CD1 PHE A 26 -14.837 -0.856 5.867 1.00 0.00 C ATOM 378 CD2 PHE A 26 -15.621 1.411 5.428 1.00 0.00 C ATOM 379 CE1 PHE A 26 -13.833 -0.341 6.703 1.00 0.00 C ATOM 380 CE2 PHE A 26 -14.614 1.921 6.264 1.00 0.00 C ATOM 381 CZ PHE A 26 -13.727 1.045 6.910 1.00 0.00 C ATOM 0 H PHE A 26 -18.425 -0.708 2.536 1.00 0.00 H new ATOM 0 HA PHE A 26 -15.696 -0.064 2.592 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -17.645 0.201 4.305 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -17.238 -1.429 4.805 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -14.917 -1.921 5.710 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -16.305 2.085 4.933 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -13.140 -1.012 7.188 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -14.522 2.987 6.410 1.00 0.00 H new ATOM 0 HZ PHE A 26 -12.963 1.436 7.566 1.00 0.00 H new ATOM 391 N GLU A 27 -16.294 -3.304 2.968 1.00 0.00 N ATOM 392 CA GLU A 27 -15.712 -4.646 2.919 1.00 0.00 C ATOM 393 C GLU A 27 -15.024 -4.903 1.576 1.00 0.00 C ATOM 394 O GLU A 27 -13.922 -5.457 1.522 1.00 0.00 O ATOM 395 CB GLU A 27 -16.827 -5.699 3.085 1.00 0.00 C ATOM 396 CG GLU A 27 -17.557 -5.656 4.430 1.00 0.00 C ATOM 397 CD GLU A 27 -16.629 -6.028 5.580 1.00 0.00 C ATOM 398 OE1 GLU A 27 -16.484 -7.244 5.870 1.00 0.00 O ATOM 399 OE2 GLU A 27 -16.077 -5.105 6.217 1.00 0.00 O ATOM 0 H GLU A 27 -17.305 -3.313 3.101 1.00 0.00 H new ATOM 0 HA GLU A 27 -14.979 -4.719 3.723 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -17.557 -5.563 2.287 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -16.393 -6.690 2.955 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -17.960 -4.657 4.595 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -18.404 -6.342 4.408 1.00 0.00 H new ATOM 406 N GLN A 28 -15.702 -4.524 0.492 1.00 0.00 N ATOM 407 CA GLN A 28 -15.244 -4.692 -0.871 1.00 0.00 C ATOM 408 C GLN A 28 -13.953 -3.908 -1.120 1.00 0.00 C ATOM 409 O GLN A 28 -12.912 -4.508 -1.398 1.00 0.00 O ATOM 410 CB GLN A 28 -16.381 -4.272 -1.817 1.00 0.00 C ATOM 411 CG GLN A 28 -16.013 -4.588 -3.263 1.00 0.00 C ATOM 412 CD GLN A 28 -16.971 -4.017 -4.299 1.00 0.00 C ATOM 413 OE1 GLN A 28 -18.083 -3.571 -4.007 1.00 0.00 O ATOM 414 NE2 GLN A 28 -16.518 -3.995 -5.538 1.00 0.00 N ATOM 0 H GLN A 28 -16.617 -4.077 0.550 1.00 0.00 H new ATOM 0 HA GLN A 28 -14.998 -5.737 -1.061 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -17.299 -4.793 -1.546 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -16.577 -3.205 -1.710 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -15.012 -4.204 -3.462 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -15.969 -5.670 -3.385 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -15.594 -4.371 -5.750 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -17.092 -3.602 -6.284 1.00 0.00 H new ATOM 423 N ALA A 29 -14.019 -2.577 -1.021 1.00 0.00 N ATOM 424 CA ALA A 29 -12.889 -1.687 -1.250 1.00 0.00 C ATOM 425 C ALA A 29 -11.683 -2.070 -0.390 1.00 0.00 C ATOM 426 O ALA A 29 -10.546 -1.975 -0.850 1.00 0.00 O ATOM 427 CB ALA A 29 -13.327 -0.238 -1.005 1.00 0.00 C ATOM 0 H ALA A 29 -14.877 -2.084 -0.775 1.00 0.00 H new ATOM 0 HA ALA A 29 -12.567 -1.786 -2.287 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -12.483 0.431 -1.176 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -14.137 0.018 -1.688 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -13.673 -0.131 0.023 1.00 0.00 H new ATOM 433 N THR A 30 -11.917 -2.514 0.846 1.00 0.00 N ATOM 434 CA THR A 30 -10.859 -2.921 1.755 1.00 0.00 C ATOM 435 C THR A 30 -10.108 -4.140 1.198 1.00 0.00 C ATOM 436 O THR A 30 -8.884 -4.101 1.076 1.00 0.00 O ATOM 437 CB THR A 30 -11.483 -3.182 3.136 1.00 0.00 C ATOM 438 OG1 THR A 30 -11.938 -1.947 3.650 1.00 0.00 O ATOM 439 CG2 THR A 30 -10.524 -3.786 4.156 1.00 0.00 C ATOM 0 H THR A 30 -12.853 -2.600 1.241 1.00 0.00 H new ATOM 0 HA THR A 30 -10.114 -2.132 1.859 1.00 0.00 H new ATOM 0 HB THR A 30 -12.282 -3.908 2.985 1.00 0.00 H new ATOM 0 HG1 THR A 30 -12.796 -1.717 3.237 1.00 0.00 H new ATOM 0 HG21 THR A 30 -11.046 -3.937 5.101 1.00 0.00 H new ATOM 0 HG22 THR A 30 -10.156 -4.744 3.787 1.00 0.00 H new ATOM 0 HG23 THR A 30 -9.683 -3.110 4.310 1.00 0.00 H new ATOM 447 N SER A 31 -10.826 -5.212 0.852 1.00 0.00 N ATOM 448 CA SER A 31 -10.223 -6.433 0.329 1.00 0.00 C ATOM 449 C SER A 31 -9.504 -6.188 -1.004 1.00 0.00 C ATOM 450 O SER A 31 -8.410 -6.711 -1.220 1.00 0.00 O ATOM 451 CB SER A 31 -11.380 -7.427 0.165 1.00 0.00 C ATOM 452 OG SER A 31 -11.012 -8.691 -0.347 1.00 0.00 O ATOM 0 H SER A 31 -11.842 -5.254 0.928 1.00 0.00 H new ATOM 0 HA SER A 31 -9.458 -6.815 1.005 1.00 0.00 H new ATOM 0 HB2 SER A 31 -11.857 -7.569 1.135 1.00 0.00 H new ATOM 0 HB3 SER A 31 -12.126 -6.987 -0.496 1.00 0.00 H new ATOM 0 HG SER A 31 -11.807 -9.260 -0.417 1.00 0.00 H new ATOM 458 N GLU A 32 -10.047 -5.318 -1.857 1.00 0.00 N ATOM 459 CA GLU A 32 -9.441 -5.031 -3.150 1.00 0.00 C ATOM 460 C GLU A 32 -8.134 -4.254 -2.972 1.00 0.00 C ATOM 461 O GLU A 32 -7.170 -4.504 -3.701 1.00 0.00 O ATOM 462 CB GLU A 32 -10.449 -4.309 -4.055 1.00 0.00 C ATOM 463 CG GLU A 32 -11.590 -5.252 -4.476 1.00 0.00 C ATOM 464 CD GLU A 32 -12.682 -4.579 -5.317 1.00 0.00 C ATOM 465 OE1 GLU A 32 -12.408 -3.551 -5.981 1.00 0.00 O ATOM 466 OE2 GLU A 32 -13.816 -5.110 -5.371 1.00 0.00 O ATOM 0 H GLU A 32 -10.907 -4.801 -1.672 1.00 0.00 H new ATOM 0 HA GLU A 32 -9.179 -5.966 -3.646 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -10.861 -3.447 -3.531 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -9.940 -3.930 -4.941 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -11.170 -6.082 -5.043 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -12.045 -5.676 -3.581 1.00 0.00 H new ATOM 473 N ALA A 33 -8.068 -3.351 -1.985 1.00 0.00 N ATOM 474 CA ALA A 33 -6.870 -2.566 -1.720 1.00 0.00 C ATOM 475 C ALA A 33 -5.711 -3.471 -1.291 1.00 0.00 C ATOM 476 O ALA A 33 -4.588 -3.301 -1.780 1.00 0.00 O ATOM 477 CB ALA A 33 -7.163 -1.499 -0.664 1.00 0.00 C ATOM 0 H ALA A 33 -8.844 -3.150 -1.354 1.00 0.00 H new ATOM 0 HA ALA A 33 -6.570 -2.062 -2.639 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -6.261 -0.918 -0.474 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.951 -0.838 -1.024 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -7.486 -1.980 0.259 1.00 0.00 H new ATOM 483 N TYR A 34 -5.970 -4.466 -0.430 1.00 0.00 N ATOM 484 CA TYR A 34 -4.901 -5.353 0.015 1.00 0.00 C ATOM 485 C TYR A 34 -4.496 -6.301 -1.111 1.00 0.00 C ATOM 486 O TYR A 34 -3.311 -6.606 -1.244 1.00 0.00 O ATOM 487 CB TYR A 34 -5.354 -6.164 1.242 1.00 0.00 C ATOM 488 CG TYR A 34 -5.724 -5.339 2.464 1.00 0.00 C ATOM 489 CD1 TYR A 34 -4.843 -4.352 2.941 1.00 0.00 C ATOM 490 CD2 TYR A 34 -6.941 -5.563 3.133 1.00 0.00 C ATOM 491 CE1 TYR A 34 -5.198 -3.549 4.040 1.00 0.00 C ATOM 492 CE2 TYR A 34 -7.280 -4.789 4.258 1.00 0.00 C ATOM 493 CZ TYR A 34 -6.418 -3.768 4.707 1.00 0.00 C ATOM 494 OH TYR A 34 -6.762 -2.993 5.772 1.00 0.00 O ATOM 0 H TYR A 34 -6.890 -4.669 -0.039 1.00 0.00 H new ATOM 0 HA TYR A 34 -4.041 -4.744 0.292 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -6.214 -6.770 0.959 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -4.555 -6.853 1.517 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -3.887 -4.210 2.460 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -7.616 -6.330 2.783 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -4.534 -2.764 4.372 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -8.206 -4.978 4.781 1.00 0.00 H new ATOM 0 HH TYR A 34 -7.635 -3.277 6.114 1.00 0.00 H new ATOM 504 N ALA A 35 -5.431 -6.688 -1.988 1.00 0.00 N ATOM 505 CA ALA A 35 -5.125 -7.572 -3.105 1.00 0.00 C ATOM 506 C ALA A 35 -4.217 -6.839 -4.100 1.00 0.00 C ATOM 507 O ALA A 35 -3.248 -7.411 -4.601 1.00 0.00 O ATOM 508 CB ALA A 35 -6.417 -8.035 -3.779 1.00 0.00 C ATOM 0 H ALA A 35 -6.408 -6.398 -1.940 1.00 0.00 H new ATOM 0 HA ALA A 35 -4.602 -8.456 -2.740 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.176 -8.695 -4.612 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.032 -8.572 -3.057 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.965 -7.169 -4.149 1.00 0.00 H new ATOM 514 N TYR A 36 -4.491 -5.555 -4.353 1.00 0.00 N ATOM 515 CA TYR A 36 -3.706 -4.733 -5.265 1.00 0.00 C ATOM 516 C TYR A 36 -2.250 -4.644 -4.798 1.00 0.00 C ATOM 517 O TYR A 36 -1.335 -4.606 -5.624 1.00 0.00 O ATOM 518 CB TYR A 36 -4.338 -3.342 -5.352 1.00 0.00 C ATOM 519 CG TYR A 36 -3.846 -2.494 -6.510 1.00 0.00 C ATOM 520 CD1 TYR A 36 -2.695 -1.692 -6.389 1.00 0.00 C ATOM 521 CD2 TYR A 36 -4.581 -2.478 -7.708 1.00 0.00 C ATOM 522 CE1 TYR A 36 -2.275 -0.894 -7.470 1.00 0.00 C ATOM 523 CE2 TYR A 36 -4.156 -1.705 -8.800 1.00 0.00 C ATOM 524 CZ TYR A 36 -2.999 -0.905 -8.683 1.00 0.00 C ATOM 525 OH TYR A 36 -2.594 -0.139 -9.731 1.00 0.00 O ATOM 0 H TYR A 36 -5.272 -5.058 -3.924 1.00 0.00 H new ATOM 0 HA TYR A 36 -3.705 -5.189 -6.255 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.419 -3.453 -5.435 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -4.143 -2.810 -4.421 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -2.134 -1.689 -5.466 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -5.483 -3.067 -7.789 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -1.397 -0.272 -7.372 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -4.712 -1.722 -9.726 1.00 0.00 H new ATOM 0 HH TYR A 36 -3.205 -0.268 -10.486 1.00 0.00 H new ATOM 535 N ALA A 37 -2.031 -4.573 -3.482 1.00 0.00 N ATOM 536 CA ALA A 37 -0.693 -4.513 -2.918 1.00 0.00 C ATOM 537 C ALA A 37 -0.052 -5.902 -2.998 1.00 0.00 C ATOM 538 O ALA A 37 1.114 -6.032 -3.373 1.00 0.00 O ATOM 539 CB ALA A 37 -0.771 -4.009 -1.476 1.00 0.00 C ATOM 0 H ALA A 37 -2.777 -4.556 -2.786 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.071 -3.818 -3.483 1.00 0.00 H new ATOM 0 HB1 ALA A 37 0.232 -3.964 -1.052 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.216 -3.014 -1.462 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.384 -4.690 -0.885 1.00 0.00 H new ATOM 545 N ASP A 38 -0.800 -6.956 -2.660 1.00 0.00 N ATOM 546 CA ASP A 38 -0.324 -8.340 -2.682 1.00 0.00 C ATOM 547 C ASP A 38 0.119 -8.773 -4.081 1.00 0.00 C ATOM 548 O ASP A 38 1.154 -9.420 -4.217 1.00 0.00 O ATOM 549 CB ASP A 38 -1.408 -9.282 -2.151 1.00 0.00 C ATOM 550 CG ASP A 38 -0.926 -10.733 -2.050 1.00 0.00 C ATOM 551 OD1 ASP A 38 0.212 -10.993 -1.604 1.00 0.00 O ATOM 552 OD2 ASP A 38 -1.745 -11.647 -2.305 1.00 0.00 O ATOM 0 H ASP A 38 -1.770 -6.869 -2.358 1.00 0.00 H new ATOM 0 HA ASP A 38 0.550 -8.396 -2.033 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -1.732 -8.941 -1.168 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -2.278 -9.236 -2.806 1.00 0.00 H new ATOM 557 N THR A 39 -0.560 -8.330 -5.145 1.00 0.00 N ATOM 558 CA THR A 39 -0.177 -8.707 -6.505 1.00 0.00 C ATOM 559 C THR A 39 1.135 -8.028 -6.946 1.00 0.00 C ATOM 560 O THR A 39 1.666 -8.364 -8.009 1.00 0.00 O ATOM 561 CB THR A 39 -1.359 -8.513 -7.474 1.00 0.00 C ATOM 562 OG1 THR A 39 -1.134 -9.221 -8.677 1.00 0.00 O ATOM 563 CG2 THR A 39 -1.654 -7.059 -7.826 1.00 0.00 C ATOM 0 H THR A 39 -1.371 -7.715 -5.089 1.00 0.00 H new ATOM 0 HA THR A 39 0.053 -9.772 -6.524 1.00 0.00 H new ATOM 0 HB THR A 39 -2.226 -8.900 -6.938 1.00 0.00 H new ATOM 0 HG1 THR A 39 -0.170 -9.298 -8.836 1.00 0.00 H new ATOM 0 HG21 THR A 39 -2.500 -7.015 -8.512 1.00 0.00 H new ATOM 0 HG22 THR A 39 -1.894 -6.506 -6.918 1.00 0.00 H new ATOM 0 HG23 THR A 39 -0.779 -6.615 -8.300 1.00 0.00 H new ATOM 571 N LEU A 40 1.670 -7.079 -6.169 1.00 0.00 N ATOM 572 CA LEU A 40 2.919 -6.355 -6.420 1.00 0.00 C ATOM 573 C LEU A 40 3.992 -6.820 -5.425 1.00 0.00 C ATOM 574 O LEU A 40 5.190 -6.631 -5.651 1.00 0.00 O ATOM 575 CB LEU A 40 2.687 -4.847 -6.245 1.00 0.00 C ATOM 576 CG LEU A 40 1.788 -4.213 -7.319 1.00 0.00 C ATOM 577 CD1 LEU A 40 1.352 -2.829 -6.838 1.00 0.00 C ATOM 578 CD2 LEU A 40 2.507 -4.086 -8.665 1.00 0.00 C ATOM 0 H LEU A 40 1.219 -6.781 -5.304 1.00 0.00 H new ATOM 0 HA LEU A 40 3.251 -6.557 -7.438 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.241 -4.672 -5.266 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.652 -4.340 -6.251 1.00 0.00 H new ATOM 0 HG LEU A 40 0.924 -4.860 -7.470 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.713 -2.367 -7.591 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.800 -2.926 -5.903 1.00 0.00 H new ATOM 0 HD13 LEU A 40 2.232 -2.206 -6.677 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.836 -3.633 -9.395 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.391 -3.459 -8.548 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.807 -5.075 -9.012 1.00 0.00 H new ATOM 590 N LYS A 41 3.573 -7.460 -4.331 1.00 0.00 N ATOM 591 CA LYS A 41 4.403 -7.977 -3.253 1.00 0.00 C ATOM 592 C LYS A 41 5.417 -9.007 -3.737 1.00 0.00 C ATOM 593 O LYS A 41 6.402 -9.248 -3.043 1.00 0.00 O ATOM 594 CB LYS A 41 3.457 -8.605 -2.216 1.00 0.00 C ATOM 595 CG LYS A 41 4.048 -8.713 -0.812 1.00 0.00 C ATOM 596 CD LYS A 41 3.113 -9.421 0.167 1.00 0.00 C ATOM 597 CE LYS A 41 2.967 -10.925 -0.073 1.00 0.00 C ATOM 598 NZ LYS A 41 4.219 -11.679 0.143 1.00 0.00 N ATOM 0 H LYS A 41 2.582 -7.640 -4.169 1.00 0.00 H new ATOM 0 HA LYS A 41 4.985 -7.162 -2.824 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.543 -8.012 -2.169 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.173 -9.601 -2.556 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.994 -9.253 -0.861 1.00 0.00 H new ATOM 0 HG3 LYS A 41 4.271 -7.714 -0.438 1.00 0.00 H new ATOM 0 HD2 LYS A 41 3.480 -9.261 1.181 1.00 0.00 H new ATOM 0 HD3 LYS A 41 2.128 -8.959 0.108 1.00 0.00 H new ATOM 0 HE2 LYS A 41 2.196 -11.318 0.590 1.00 0.00 H new ATOM 0 HE3 LYS A 41 2.624 -11.091 -1.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 4.028 -12.698 0.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 4.920 -11.401 -0.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 4.591 -11.469 1.091 1.00 0.00 H new ATOM 612 N GLN A 42 5.210 -9.649 -4.888 1.00 0.00 N ATOM 613 CA GLN A 42 6.166 -10.639 -5.350 1.00 0.00 C ATOM 614 C GLN A 42 7.452 -9.998 -5.858 1.00 0.00 C ATOM 615 O GLN A 42 8.515 -10.587 -5.669 1.00 0.00 O ATOM 616 CB GLN A 42 5.520 -11.585 -6.369 1.00 0.00 C ATOM 617 CG GLN A 42 6.324 -12.879 -6.512 1.00 0.00 C ATOM 618 CD GLN A 42 6.481 -13.666 -5.205 1.00 0.00 C ATOM 619 OE1 GLN A 42 5.687 -13.536 -4.270 1.00 0.00 O ATOM 620 NE2 GLN A 42 7.517 -14.472 -5.094 1.00 0.00 N ATOM 0 H GLN A 42 4.407 -9.502 -5.500 1.00 0.00 H new ATOM 0 HA GLN A 42 6.462 -11.249 -4.496 1.00 0.00 H new ATOM 0 HB2 GLN A 42 4.502 -11.819 -6.057 1.00 0.00 H new ATOM 0 HB3 GLN A 42 5.451 -11.088 -7.337 1.00 0.00 H new ATOM 0 HG2 GLN A 42 5.838 -13.516 -7.251 1.00 0.00 H new ATOM 0 HG3 GLN A 42 7.314 -12.638 -6.900 1.00 0.00 H new ATOM 0 HE21 GLN A 42 8.169 -14.574 -5.872 1.00 0.00 H new ATOM 0 HE22 GLN A 42 7.667 -14.994 -4.231 1.00 0.00 H new ATOM 629 N ASP A 43 7.387 -8.801 -6.446 1.00 0.00 N ATOM 630 CA ASP A 43 8.591 -8.138 -6.948 1.00 0.00 C ATOM 631 C ASP A 43 9.088 -7.035 -6.011 1.00 0.00 C ATOM 632 O ASP A 43 10.265 -6.671 -6.049 1.00 0.00 O ATOM 633 CB ASP A 43 8.359 -7.581 -8.354 1.00 0.00 C ATOM 634 CG ASP A 43 9.698 -7.168 -8.968 1.00 0.00 C ATOM 635 OD1 ASP A 43 10.617 -8.020 -9.007 1.00 0.00 O ATOM 636 OD2 ASP A 43 9.829 -5.994 -9.377 1.00 0.00 O ATOM 0 H ASP A 43 6.523 -8.277 -6.585 1.00 0.00 H new ATOM 0 HA ASP A 43 9.372 -8.897 -6.992 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.877 -8.333 -8.979 1.00 0.00 H new ATOM 0 HB3 ASP A 43 7.687 -6.724 -8.311 1.00 0.00 H new ATOM 641 N ASN A 44 8.212 -6.538 -5.132 1.00 0.00 N ATOM 642 CA ASN A 44 8.527 -5.470 -4.184 1.00 0.00 C ATOM 643 C ASN A 44 8.783 -5.960 -2.759 1.00 0.00 C ATOM 644 O ASN A 44 9.378 -5.220 -1.973 1.00 0.00 O ATOM 645 CB ASN A 44 7.368 -4.467 -4.125 1.00 0.00 C ATOM 646 CG ASN A 44 7.216 -3.667 -5.405 1.00 0.00 C ATOM 647 OD1 ASN A 44 7.807 -2.599 -5.548 1.00 0.00 O ATOM 648 ND2 ASN A 44 6.434 -4.154 -6.350 1.00 0.00 N ATOM 0 H ASN A 44 7.251 -6.873 -5.060 1.00 0.00 H new ATOM 0 HA ASN A 44 9.447 -5.016 -4.553 1.00 0.00 H new ATOM 0 HB2 ASN A 44 6.440 -5.003 -3.925 1.00 0.00 H new ATOM 0 HB3 ASN A 44 7.528 -3.783 -3.291 1.00 0.00 H new ATOM 0 HD21 ASN A 44 6.309 -3.642 -7.223 1.00 0.00 H new ATOM 0 HD22 ASN A 44 5.954 -5.043 -6.207 1.00 0.00 H new ATOM 655 N GLY A 45 8.399 -7.192 -2.427 1.00 0.00 N ATOM 656 CA GLY A 45 8.561 -7.747 -1.093 1.00 0.00 C ATOM 657 C GLY A 45 7.354 -7.382 -0.239 1.00 0.00 C ATOM 658 O GLY A 45 6.394 -6.797 -0.749 1.00 0.00 O ATOM 0 H GLY A 45 7.963 -7.836 -3.087 1.00 0.00 H new ATOM 0 HA2 GLY A 45 8.666 -8.831 -1.149 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.473 -7.362 -0.636 1.00 0.00 H new ATOM 662 N GLU A 46 7.380 -7.758 1.043 1.00 0.00 N ATOM 663 CA GLU A 46 6.282 -7.483 1.963 1.00 0.00 C ATOM 664 C GLU A 46 5.983 -5.986 2.072 1.00 0.00 C ATOM 665 O GLU A 46 6.773 -5.119 1.677 1.00 0.00 O ATOM 666 CB GLU A 46 6.526 -8.107 3.353 1.00 0.00 C ATOM 667 CG GLU A 46 7.435 -7.288 4.290 1.00 0.00 C ATOM 668 CD GLU A 46 7.598 -7.961 5.654 1.00 0.00 C ATOM 669 OE1 GLU A 46 8.013 -9.147 5.693 1.00 0.00 O ATOM 670 OE2 GLU A 46 7.339 -7.325 6.699 1.00 0.00 O ATOM 0 H GLU A 46 8.161 -8.259 1.467 1.00 0.00 H new ATOM 0 HA GLU A 46 5.397 -7.959 1.541 1.00 0.00 H new ATOM 0 HB2 GLU A 46 5.563 -8.252 3.843 1.00 0.00 H new ATOM 0 HB3 GLU A 46 6.967 -9.095 3.218 1.00 0.00 H new ATOM 0 HG2 GLU A 46 8.414 -7.162 3.828 1.00 0.00 H new ATOM 0 HG3 GLU A 46 7.015 -6.291 4.424 1.00 0.00 H new ATOM 677 N TRP A 47 4.825 -5.686 2.650 1.00 0.00 N ATOM 678 CA TRP A 47 4.362 -4.334 2.866 1.00 0.00 C ATOM 679 C TRP A 47 3.645 -4.250 4.202 1.00 0.00 C ATOM 680 O TRP A 47 3.246 -5.261 4.782 1.00 0.00 O ATOM 681 CB TRP A 47 3.430 -3.901 1.717 1.00 0.00 C ATOM 682 CG TRP A 47 2.355 -4.866 1.285 1.00 0.00 C ATOM 683 CD1 TRP A 47 2.378 -5.553 0.122 1.00 0.00 C ATOM 684 CD2 TRP A 47 1.108 -5.260 1.947 1.00 0.00 C ATOM 685 NE1 TRP A 47 1.239 -6.318 0.002 1.00 0.00 N ATOM 686 CE2 TRP A 47 0.423 -6.187 1.102 1.00 0.00 C ATOM 687 CE3 TRP A 47 0.472 -4.938 3.167 1.00 0.00 C ATOM 688 CZ2 TRP A 47 -0.816 -6.751 1.443 1.00 0.00 C ATOM 689 CZ3 TRP A 47 -0.745 -5.540 3.544 1.00 0.00 C ATOM 690 CH2 TRP A 47 -1.396 -6.438 2.682 1.00 0.00 C ATOM 0 H TRP A 47 4.174 -6.396 2.986 1.00 0.00 H new ATOM 0 HA TRP A 47 5.216 -3.657 2.883 1.00 0.00 H new ATOM 0 HB2 TRP A 47 2.946 -2.969 2.011 1.00 0.00 H new ATOM 0 HB3 TRP A 47 4.050 -3.678 0.848 1.00 0.00 H new ATOM 0 HD1 TRP A 47 3.173 -5.509 -0.607 1.00 0.00 H new ATOM 0 HE1 TRP A 47 1.027 -6.908 -0.802 1.00 0.00 H new ATOM 0 HE3 TRP A 47 0.929 -4.214 3.825 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.318 -7.419 0.759 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -1.181 -5.309 4.505 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -2.336 -6.884 2.971 1.00 0.00 H new ATOM 701 N THR A 48 3.471 -3.031 4.679 1.00 0.00 N ATOM 702 CA THR A 48 2.780 -2.683 5.898 1.00 0.00 C ATOM 703 C THR A 48 1.658 -1.755 5.458 1.00 0.00 C ATOM 704 O THR A 48 1.724 -1.173 4.368 1.00 0.00 O ATOM 705 CB THR A 48 3.725 -2.037 6.924 1.00 0.00 C ATOM 706 OG1 THR A 48 4.484 -0.965 6.384 1.00 0.00 O ATOM 707 CG2 THR A 48 4.686 -3.078 7.487 1.00 0.00 C ATOM 0 H THR A 48 3.832 -2.210 4.193 1.00 0.00 H new ATOM 0 HA THR A 48 2.386 -3.558 6.415 1.00 0.00 H new ATOM 0 HB THR A 48 3.087 -1.633 7.710 1.00 0.00 H new ATOM 0 HG1 THR A 48 5.065 -0.592 7.080 1.00 0.00 H new ATOM 0 HG21 THR A 48 5.349 -2.606 8.212 1.00 0.00 H new ATOM 0 HG22 THR A 48 4.119 -3.870 7.976 1.00 0.00 H new ATOM 0 HG23 THR A 48 5.278 -3.503 6.676 1.00 0.00 H new ATOM 715 N VAL A 49 0.603 -1.629 6.254 1.00 0.00 N ATOM 716 CA VAL A 49 -0.496 -0.752 5.897 1.00 0.00 C ATOM 717 C VAL A 49 -1.096 -0.164 7.160 1.00 0.00 C ATOM 718 O VAL A 49 -1.147 -0.824 8.201 1.00 0.00 O ATOM 719 CB VAL A 49 -1.485 -1.462 4.947 1.00 0.00 C ATOM 720 CG1 VAL A 49 -2.021 -2.798 5.472 1.00 0.00 C ATOM 721 CG2 VAL A 49 -2.657 -0.543 4.567 1.00 0.00 C ATOM 0 H VAL A 49 0.489 -2.119 7.141 1.00 0.00 H new ATOM 0 HA VAL A 49 -0.146 0.100 5.314 1.00 0.00 H new ATOM 0 HB VAL A 49 -0.896 -1.694 4.060 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -2.708 -3.227 4.742 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -1.190 -3.484 5.635 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -2.547 -2.635 6.413 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -3.334 -1.074 3.898 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -3.195 -0.248 5.468 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -2.274 0.346 4.066 1.00 0.00 H new ATOM 731 N ASP A 50 -1.513 1.095 7.079 1.00 0.00 N ATOM 732 CA ASP A 50 -2.129 1.840 8.165 1.00 0.00 C ATOM 733 C ASP A 50 -3.512 2.280 7.717 1.00 0.00 C ATOM 734 O ASP A 50 -3.681 2.627 6.544 1.00 0.00 O ATOM 735 CB ASP A 50 -1.322 3.095 8.522 1.00 0.00 C ATOM 736 CG ASP A 50 -1.724 3.641 9.893 1.00 0.00 C ATOM 737 OD1 ASP A 50 -2.223 2.869 10.744 1.00 0.00 O ATOM 738 OD2 ASP A 50 -1.495 4.848 10.136 1.00 0.00 O ATOM 0 H ASP A 50 -1.427 1.642 6.223 1.00 0.00 H new ATOM 0 HA ASP A 50 -2.171 1.195 9.042 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -0.258 2.859 8.520 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -1.480 3.860 7.762 1.00 0.00 H new ATOM 743 N VAL A 51 -4.493 2.242 8.617 1.00 0.00 N ATOM 744 CA VAL A 51 -5.860 2.651 8.338 1.00 0.00 C ATOM 745 C VAL A 51 -6.039 4.042 8.951 1.00 0.00 C ATOM 746 O VAL A 51 -5.993 4.225 10.175 1.00 0.00 O ATOM 747 CB VAL A 51 -6.862 1.552 8.743 1.00 0.00 C ATOM 748 CG1 VAL A 51 -6.771 1.052 10.189 1.00 0.00 C ATOM 749 CG2 VAL A 51 -8.287 2.017 8.448 1.00 0.00 C ATOM 0 H VAL A 51 -4.354 1.920 9.575 1.00 0.00 H new ATOM 0 HA VAL A 51 -6.075 2.757 7.275 1.00 0.00 H new ATOM 0 HB VAL A 51 -6.584 0.691 8.135 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -7.524 0.282 10.356 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -5.780 0.635 10.368 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -6.944 1.883 10.873 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -8.991 1.237 8.736 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -8.498 2.924 9.015 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -8.389 2.223 7.383 1.00 0.00 H new ATOM 759 N ALA A 52 -6.188 5.035 8.078 1.00 0.00 N ATOM 760 CA ALA A 52 -6.342 6.438 8.400 1.00 0.00 C ATOM 761 C ALA A 52 -7.620 7.026 7.801 1.00 0.00 C ATOM 762 O ALA A 52 -8.392 6.330 7.136 1.00 0.00 O ATOM 763 CB ALA A 52 -5.102 7.162 7.879 1.00 0.00 C ATOM 0 H ALA A 52 -6.204 4.865 7.072 1.00 0.00 H new ATOM 0 HA ALA A 52 -6.435 6.563 9.479 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -5.181 8.226 8.103 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -4.213 6.754 8.361 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -5.026 7.023 6.801 1.00 0.00 H new ATOM 769 N ASP A 53 -7.841 8.319 8.060 1.00 0.00 N ATOM 770 CA ASP A 53 -8.985 9.106 7.599 1.00 0.00 C ATOM 771 C ASP A 53 -10.286 8.344 7.873 1.00 0.00 C ATOM 772 O ASP A 53 -11.090 8.122 6.971 1.00 0.00 O ATOM 773 CB ASP A 53 -8.823 9.493 6.118 1.00 0.00 C ATOM 774 CG ASP A 53 -7.732 10.531 5.867 1.00 0.00 C ATOM 775 OD1 ASP A 53 -6.522 10.207 5.878 1.00 0.00 O ATOM 776 OD2 ASP A 53 -8.103 11.705 5.635 1.00 0.00 O ATOM 0 H ASP A 53 -7.194 8.870 8.624 1.00 0.00 H new ATOM 0 HA ASP A 53 -9.031 10.041 8.158 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -8.598 8.596 5.541 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -9.772 9.881 5.748 1.00 0.00 H new ATOM 781 N GLN A 54 -10.466 7.883 9.119 1.00 0.00 N ATOM 782 CA GLN A 54 -11.624 7.120 9.601 1.00 0.00 C ATOM 783 C GLN A 54 -11.904 5.827 8.805 1.00 0.00 C ATOM 784 O GLN A 54 -12.915 5.156 9.044 1.00 0.00 O ATOM 785 CB GLN A 54 -12.850 8.044 9.745 1.00 0.00 C ATOM 786 CG GLN A 54 -12.642 9.057 10.882 1.00 0.00 C ATOM 787 CD GLN A 54 -13.758 10.092 10.943 1.00 0.00 C ATOM 788 OE1 GLN A 54 -14.676 9.996 11.748 1.00 0.00 O ATOM 789 NE2 GLN A 54 -13.714 11.112 10.105 1.00 0.00 N ATOM 0 H GLN A 54 -9.775 8.040 9.852 1.00 0.00 H new ATOM 0 HA GLN A 54 -11.375 6.747 10.595 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -13.024 8.573 8.808 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -13.740 7.446 9.943 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -12.588 8.527 11.833 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -11.687 9.563 10.745 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -12.948 11.189 9.436 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -14.446 11.822 10.127 1.00 0.00 H new ATOM 798 N GLY A 55 -10.990 5.413 7.927 1.00 0.00 N ATOM 799 CA GLY A 55 -11.071 4.224 7.099 1.00 0.00 C ATOM 800 C GLY A 55 -11.060 4.532 5.603 1.00 0.00 C ATOM 801 O GLY A 55 -10.935 3.602 4.807 1.00 0.00 O ATOM 0 H GLY A 55 -10.126 5.933 7.771 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -10.234 3.567 7.335 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -11.982 3.679 7.345 1.00 0.00 H new ATOM 805 N TYR A 56 -11.172 5.800 5.198 1.00 0.00 N ATOM 806 CA TYR A 56 -11.186 6.187 3.791 1.00 0.00 C ATOM 807 C TYR A 56 -9.790 6.305 3.178 1.00 0.00 C ATOM 808 O TYR A 56 -9.694 6.501 1.967 1.00 0.00 O ATOM 809 CB TYR A 56 -11.967 7.495 3.614 1.00 0.00 C ATOM 810 CG TYR A 56 -13.442 7.364 3.939 1.00 0.00 C ATOM 811 CD1 TYR A 56 -14.327 6.874 2.960 1.00 0.00 C ATOM 812 CD2 TYR A 56 -13.925 7.689 5.220 1.00 0.00 C ATOM 813 CE1 TYR A 56 -15.686 6.698 3.266 1.00 0.00 C ATOM 814 CE2 TYR A 56 -15.276 7.487 5.542 1.00 0.00 C ATOM 815 CZ TYR A 56 -16.158 6.984 4.564 1.00 0.00 C ATOM 816 OH TYR A 56 -17.460 6.776 4.870 1.00 0.00 O ATOM 0 H TYR A 56 -11.256 6.587 5.841 1.00 0.00 H new ATOM 0 HA TYR A 56 -11.685 5.383 3.250 1.00 0.00 H new ATOM 0 HB2 TYR A 56 -11.528 8.261 4.254 1.00 0.00 H new ATOM 0 HB3 TYR A 56 -11.858 7.838 2.585 1.00 0.00 H new ATOM 0 HD1 TYR A 56 -13.960 6.633 1.973 1.00 0.00 H new ATOM 0 HD2 TYR A 56 -13.252 8.096 5.960 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -16.369 6.344 2.508 1.00 0.00 H new ATOM 0 HE2 TYR A 56 -15.638 7.716 6.534 1.00 0.00 H new ATOM 0 HH TYR A 56 -17.620 7.023 5.805 1.00 0.00 H new ATOM 826 N THR A 57 -8.703 6.210 3.950 1.00 0.00 N ATOM 827 CA THR A 57 -7.357 6.308 3.396 1.00 0.00 C ATOM 828 C THR A 57 -6.484 5.213 4.002 1.00 0.00 C ATOM 829 O THR A 57 -6.443 5.028 5.219 1.00 0.00 O ATOM 830 CB THR A 57 -6.797 7.725 3.599 1.00 0.00 C ATOM 831 OG1 THR A 57 -7.680 8.672 3.022 1.00 0.00 O ATOM 832 CG2 THR A 57 -5.444 7.921 2.919 1.00 0.00 C ATOM 0 H THR A 57 -8.733 6.065 4.959 1.00 0.00 H new ATOM 0 HA THR A 57 -7.373 6.145 2.318 1.00 0.00 H new ATOM 0 HB THR A 57 -6.687 7.862 4.675 1.00 0.00 H new ATOM 0 HG1 THR A 57 -7.323 9.575 3.153 1.00 0.00 H new ATOM 0 HG21 THR A 57 -5.093 8.938 3.093 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.724 7.213 3.330 1.00 0.00 H new ATOM 0 HG23 THR A 57 -5.547 7.751 1.847 1.00 0.00 H new ATOM 840 N LEU A 58 -5.792 4.475 3.139 1.00 0.00 N ATOM 841 CA LEU A 58 -4.894 3.389 3.477 1.00 0.00 C ATOM 842 C LEU A 58 -3.499 3.834 3.090 1.00 0.00 C ATOM 843 O LEU A 58 -3.291 4.342 1.985 1.00 0.00 O ATOM 844 CB LEU A 58 -5.306 2.093 2.761 1.00 0.00 C ATOM 845 CG LEU A 58 -6.663 1.556 3.247 1.00 0.00 C ATOM 846 CD1 LEU A 58 -7.036 0.283 2.488 1.00 0.00 C ATOM 847 CD2 LEU A 58 -6.638 1.289 4.755 1.00 0.00 C ATOM 0 H LEU A 58 -5.850 4.632 2.133 1.00 0.00 H new ATOM 0 HA LEU A 58 -4.931 3.166 4.543 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -5.355 2.275 1.687 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -4.540 1.334 2.921 1.00 0.00 H new ATOM 0 HG LEU A 58 -7.419 2.316 3.048 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -7.999 -0.084 2.844 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -7.102 0.501 1.422 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -6.273 -0.477 2.656 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -7.609 0.910 5.074 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -5.868 0.551 4.981 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -6.419 2.216 5.285 1.00 0.00 H new ATOM 859 N ASN A 59 -2.550 3.672 4.007 1.00 0.00 N ATOM 860 CA ASN A 59 -1.165 4.064 3.789 1.00 0.00 C ATOM 861 C ASN A 59 -0.345 2.793 3.697 1.00 0.00 C ATOM 862 O ASN A 59 0.040 2.256 4.731 1.00 0.00 O ATOM 863 CB ASN A 59 -0.685 5.007 4.905 1.00 0.00 C ATOM 864 CG ASN A 59 -1.533 6.271 4.985 1.00 0.00 C ATOM 865 OD1 ASN A 59 -1.914 6.851 3.969 1.00 0.00 O ATOM 866 ND2 ASN A 59 -1.896 6.685 6.190 1.00 0.00 N ATOM 0 H ASN A 59 -2.723 3.263 4.925 1.00 0.00 H new ATOM 0 HA ASN A 59 -1.053 4.627 2.862 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -0.720 4.485 5.861 1.00 0.00 H new ATOM 0 HB3 ASN A 59 0.356 5.279 4.728 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -2.503 7.499 6.288 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -1.569 6.190 7.019 1.00 0.00 H new ATOM 873 N ILE A 60 -0.160 2.275 2.483 1.00 0.00 N ATOM 874 CA ILE A 60 0.572 1.052 2.179 1.00 0.00 C ATOM 875 C ILE A 60 2.040 1.402 1.930 1.00 0.00 C ATOM 876 O ILE A 60 2.350 2.251 1.092 1.00 0.00 O ATOM 877 CB ILE A 60 -0.059 0.326 0.961 1.00 0.00 C ATOM 878 CG1 ILE A 60 -1.601 0.226 1.079 1.00 0.00 C ATOM 879 CG2 ILE A 60 0.576 -1.073 0.828 1.00 0.00 C ATOM 880 CD1 ILE A 60 -2.310 -0.449 -0.098 1.00 0.00 C ATOM 0 H ILE A 60 -0.536 2.721 1.646 1.00 0.00 H new ATOM 0 HA ILE A 60 0.514 0.366 3.024 1.00 0.00 H new ATOM 0 HB ILE A 60 0.146 0.910 0.064 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -1.843 -0.322 1.989 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -2.005 1.232 1.195 1.00 0.00 H new ATOM 0 HG21 ILE A 60 0.139 -1.591 -0.025 1.00 0.00 H new ATOM 0 HG22 ILE A 60 1.651 -0.972 0.680 1.00 0.00 H new ATOM 0 HG23 ILE A 60 0.387 -1.646 1.736 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -3.384 -0.467 0.086 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -2.108 0.108 -1.013 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -1.944 -1.470 -0.206 1.00 0.00 H new ATOM 892 N GLN A 61 2.955 0.735 2.627 1.00 0.00 N ATOM 893 CA GLN A 61 4.389 0.950 2.513 1.00 0.00 C ATOM 894 C GLN A 61 5.100 -0.369 2.286 1.00 0.00 C ATOM 895 O GLN A 61 4.931 -1.294 3.074 1.00 0.00 O ATOM 896 CB GLN A 61 4.914 1.598 3.797 1.00 0.00 C ATOM 897 CG GLN A 61 4.610 3.097 3.809 1.00 0.00 C ATOM 898 CD GLN A 61 5.502 3.862 4.770 1.00 0.00 C ATOM 899 OE1 GLN A 61 5.034 4.518 5.698 1.00 0.00 O ATOM 900 NE2 GLN A 61 6.804 3.807 4.550 1.00 0.00 N ATOM 0 H GLN A 61 2.711 0.012 3.304 1.00 0.00 H new ATOM 0 HA GLN A 61 4.581 1.607 1.665 1.00 0.00 H new ATOM 0 HB2 GLN A 61 4.456 1.122 4.664 1.00 0.00 H new ATOM 0 HB3 GLN A 61 5.989 1.439 3.877 1.00 0.00 H new ATOM 0 HG2 GLN A 61 4.736 3.498 2.803 1.00 0.00 H new ATOM 0 HG3 GLN A 61 3.567 3.251 4.085 1.00 0.00 H new ATOM 0 HE21 GLN A 61 7.167 3.255 3.773 1.00 0.00 H new ATOM 0 HE22 GLN A 61 7.446 4.316 5.157 1.00 0.00 H new ATOM 909 N PHE A 62 5.841 -0.482 1.189 1.00 0.00 N ATOM 910 CA PHE A 62 6.599 -1.696 0.880 1.00 0.00 C ATOM 911 C PHE A 62 7.886 -1.657 1.714 1.00 0.00 C ATOM 912 O PHE A 62 8.387 -0.566 2.011 1.00 0.00 O ATOM 913 CB PHE A 62 6.890 -1.797 -0.623 1.00 0.00 C ATOM 914 CG PHE A 62 5.679 -2.147 -1.476 1.00 0.00 C ATOM 915 CD1 PHE A 62 5.307 -3.495 -1.654 1.00 0.00 C ATOM 916 CD2 PHE A 62 4.930 -1.137 -2.110 1.00 0.00 C ATOM 917 CE1 PHE A 62 4.211 -3.826 -2.475 1.00 0.00 C ATOM 918 CE2 PHE A 62 3.831 -1.467 -2.920 1.00 0.00 C ATOM 919 CZ PHE A 62 3.469 -2.811 -3.102 1.00 0.00 C ATOM 0 H PHE A 62 5.935 0.257 0.492 1.00 0.00 H new ATOM 0 HA PHE A 62 6.023 -2.586 1.134 1.00 0.00 H new ATOM 0 HB2 PHE A 62 7.298 -0.846 -0.966 1.00 0.00 H new ATOM 0 HB3 PHE A 62 7.661 -2.551 -0.782 1.00 0.00 H new ATOM 0 HD1 PHE A 62 5.864 -4.277 -1.159 1.00 0.00 H new ATOM 0 HD2 PHE A 62 5.203 -0.101 -1.972 1.00 0.00 H new ATOM 0 HE1 PHE A 62 3.941 -4.861 -2.623 1.00 0.00 H new ATOM 0 HE2 PHE A 62 3.264 -0.686 -3.404 1.00 0.00 H new ATOM 0 HZ PHE A 62 2.622 -3.064 -3.723 1.00 0.00 H new ATOM 929 N ALA A 63 8.451 -2.826 2.033 1.00 0.00 N ATOM 930 CA ALA A 63 9.664 -2.972 2.843 1.00 0.00 C ATOM 931 C ALA A 63 10.831 -3.667 2.130 1.00 0.00 C ATOM 932 O ALA A 63 11.895 -3.817 2.731 1.00 0.00 O ATOM 933 CB ALA A 63 9.301 -3.756 4.109 1.00 0.00 C ATOM 0 H ALA A 63 8.067 -3.720 1.727 1.00 0.00 H new ATOM 0 HA ALA A 63 10.017 -1.965 3.066 1.00 0.00 H new ATOM 0 HB1 ALA A 63 10.189 -3.878 4.729 1.00 0.00 H new ATOM 0 HB2 ALA A 63 8.540 -3.212 4.668 1.00 0.00 H new ATOM 0 HB3 ALA A 63 8.915 -4.737 3.831 1.00 0.00 H new ATOM 939 N GLY A 64 10.671 -4.065 0.866 1.00 0.00 N ATOM 940 CA GLY A 64 11.713 -4.746 0.106 1.00 0.00 C ATOM 941 C GLY A 64 11.581 -6.258 0.277 1.00 0.00 C ATOM 942 O GLY A 64 10.988 -6.745 1.246 1.00 0.00 O ATOM 0 H GLY A 64 9.808 -3.921 0.341 1.00 0.00 H new ATOM 0 HA2 GLY A 64 11.636 -4.483 -0.949 1.00 0.00 H new ATOM 0 HA3 GLY A 64 12.695 -4.418 0.445 1.00 0.00 H new