USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 495 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 18 SER OG : rot 91:sc= -0.192! USER MOD Set 1.2: A 20 ASN : amide:sc= 0.686 K(o=0.49,f=-7.4!) USER MOD Single : A 2 ASN :FLIP amide:sc= 0.919 F(o=-0.14,f=0.92) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 22 GLN :FLIP amide:sc= -0.18 F(o=-0.85,f=-0.18) USER MOD Single : A 27 LYS NZ :NH3+ -167:sc= -0.369 (180deg=-0.866) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -175:sc= 2.15 USER MOD Single : A 45 SER OG : rot 34:sc= 0.0778 USER MOD Single : A 47 THR OG1 : rot 174:sc= -0.682 USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.37 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl 161:sc= -4.62! (180deg=-5.98!) USER MOD Single : A 67 THR OG1 : rot -74:sc= 0.127 USER MOD Single : A 71 TYR OH : rot -130:sc= -3.61! USER MOD ----------------------------------------------------------------- ATOM 8 N ASN A 2 9.150 7.754 -5.781 1.00 0.45 N ATOM 9 CA ASN A 2 9.556 6.504 -6.436 1.00 0.32 C ATOM 10 C ASN A 2 8.640 5.356 -6.033 1.00 0.22 C ATOM 11 O ASN A 2 8.039 5.365 -4.956 1.00 0.22 O ATOM 12 CB ASN A 2 11.009 6.132 -6.102 1.00 0.41 C ATOM 13 CG ASN A 2 12.025 7.150 -6.592 1.00 1.21 C ATOM 14 OD1 ASN A 2 13.237 6.693 -6.853 1.00 2.00 O flip ATOM 15 ND2 ASN A 2 11.730 8.340 -6.726 1.00 1.83 N flip ATOM 0 HA ASN A 2 9.478 6.671 -7.510 1.00 0.32 H new ATOM 0 HB2 ASN A 2 11.108 6.023 -5.022 1.00 0.41 H new ATOM 0 HB3 ASN A 2 11.237 5.162 -6.543 1.00 0.41 H new ATOM 0 HD21 ASN A 2 10.784 8.658 -6.515 1.00 1.83 H new ATOM 0 HD22 ASN A 2 12.432 9.006 -7.048 1.00 1.83 H new ATOM 22 N ALA A 3 8.518 4.375 -6.910 1.00 0.18 N ATOM 23 CA ALA A 3 7.725 3.201 -6.611 1.00 0.14 C ATOM 24 C ALA A 3 8.536 2.233 -5.769 1.00 0.15 C ATOM 25 O ALA A 3 9.493 1.618 -6.239 1.00 0.24 O ATOM 26 CB ALA A 3 7.239 2.547 -7.885 1.00 0.17 C ATOM 0 H ALA A 3 8.957 4.370 -7.831 1.00 0.18 H new ATOM 0 HA ALA A 3 6.846 3.501 -6.040 1.00 0.14 H new ATOM 0 HB1 ALA A 3 6.645 1.667 -7.639 1.00 0.17 H new ATOM 0 HB2 ALA A 3 6.626 3.253 -8.445 1.00 0.17 H new ATOM 0 HB3 ALA A 3 8.095 2.249 -8.491 1.00 0.17 H new ATOM 32 N ILE A 4 8.139 2.117 -4.519 1.00 0.10 N ATOM 33 CA ILE A 4 8.903 1.386 -3.527 1.00 0.10 C ATOM 34 C ILE A 4 8.415 -0.053 -3.384 1.00 0.09 C ATOM 35 O ILE A 4 9.071 -0.883 -2.756 1.00 0.11 O ATOM 36 CB ILE A 4 8.815 2.097 -2.167 1.00 0.11 C ATOM 37 CG1 ILE A 4 7.384 2.064 -1.628 1.00 0.12 C ATOM 38 CG2 ILE A 4 9.305 3.528 -2.303 1.00 0.14 C ATOM 39 CD1 ILE A 4 7.220 2.717 -0.273 1.00 0.15 C ATOM 0 H ILE A 4 7.277 2.527 -4.161 1.00 0.10 H new ATOM 0 HA ILE A 4 9.939 1.359 -3.864 1.00 0.10 H new ATOM 0 HB ILE A 4 9.452 1.572 -1.455 1.00 0.11 H new ATOM 0 HG12 ILE A 4 6.727 2.561 -2.341 1.00 0.12 H new ATOM 0 HG13 ILE A 4 7.056 1.027 -1.562 1.00 0.12 H new ATOM 0 HG21 ILE A 4 9.241 4.028 -1.337 1.00 0.14 H new ATOM 0 HG22 ILE A 4 10.341 3.527 -2.643 1.00 0.14 H new ATOM 0 HG23 ILE A 4 8.686 4.057 -3.027 1.00 0.14 H new ATOM 0 HD11 ILE A 4 6.178 2.652 0.039 1.00 0.15 H new ATOM 0 HD12 ILE A 4 7.849 2.206 0.456 1.00 0.15 H new ATOM 0 HD13 ILE A 4 7.515 3.764 -0.336 1.00 0.15 H new ATOM 51 N GLY A 5 7.260 -0.339 -3.960 1.00 0.09 N ATOM 52 CA GLY A 5 6.726 -1.684 -3.917 1.00 0.09 C ATOM 53 C GLY A 5 5.581 -1.857 -4.871 1.00 0.08 C ATOM 54 O GLY A 5 5.206 -0.916 -5.565 1.00 0.10 O ATOM 0 H GLY A 5 6.681 0.337 -4.458 1.00 0.09 H new ATOM 0 HA2 GLY A 5 7.514 -2.396 -4.161 1.00 0.09 H new ATOM 0 HA3 GLY A 5 6.393 -1.911 -2.904 1.00 0.09 H new ATOM 58 N PHE A 6 5.031 -3.056 -4.920 1.00 0.08 N ATOM 59 CA PHE A 6 3.966 -3.367 -5.857 1.00 0.08 C ATOM 60 C PHE A 6 2.969 -4.328 -5.231 1.00 0.09 C ATOM 61 O PHE A 6 3.319 -5.112 -4.348 1.00 0.10 O ATOM 62 CB PHE A 6 4.555 -3.985 -7.120 1.00 0.09 C ATOM 63 CG PHE A 6 5.512 -3.077 -7.835 1.00 0.11 C ATOM 64 CD1 PHE A 6 5.067 -2.175 -8.796 1.00 0.15 C ATOM 65 CD2 PHE A 6 6.860 -3.124 -7.538 1.00 0.13 C ATOM 66 CE1 PHE A 6 5.956 -1.338 -9.440 1.00 0.18 C ATOM 67 CE2 PHE A 6 7.752 -2.290 -8.181 1.00 0.16 C ATOM 68 CZ PHE A 6 7.266 -1.400 -9.186 1.00 0.20 C ATOM 0 H PHE A 6 5.305 -3.834 -4.320 1.00 0.08 H new ATOM 0 HA PHE A 6 3.446 -2.444 -6.113 1.00 0.08 H new ATOM 0 HB2 PHE A 6 5.069 -4.910 -6.858 1.00 0.09 H new ATOM 0 HB3 PHE A 6 3.744 -4.253 -7.797 1.00 0.09 H new ATOM 0 HD1 PHE A 6 4.016 -2.129 -9.041 1.00 0.15 H new ATOM 0 HD2 PHE A 6 7.220 -3.820 -6.795 1.00 0.13 H new ATOM 0 HE1 PHE A 6 5.587 -0.622 -10.160 1.00 0.18 H new ATOM 0 HE2 PHE A 6 8.802 -2.310 -7.928 1.00 0.16 H new ATOM 0 HZ PHE A 6 7.955 -0.779 -9.739 1.00 0.20 H new ATOM 78 N ILE A 7 1.727 -4.263 -5.680 1.00 0.09 N ATOM 79 CA ILE A 7 0.683 -5.138 -5.158 1.00 0.09 C ATOM 80 C ILE A 7 0.768 -6.520 -5.790 1.00 0.11 C ATOM 81 O ILE A 7 0.700 -6.657 -7.013 1.00 0.14 O ATOM 82 CB ILE A 7 -0.723 -4.569 -5.422 1.00 0.10 C ATOM 83 CG1 ILE A 7 -0.808 -3.106 -4.976 1.00 0.11 C ATOM 84 CG2 ILE A 7 -1.780 -5.416 -4.714 1.00 0.10 C ATOM 85 CD1 ILE A 7 -0.512 -2.891 -3.513 1.00 0.11 C ATOM 0 H ILE A 7 1.414 -3.616 -6.404 1.00 0.09 H new ATOM 0 HA ILE A 7 0.844 -5.208 -4.082 1.00 0.09 H new ATOM 0 HB ILE A 7 -0.915 -4.605 -6.494 1.00 0.10 H new ATOM 0 HG12 ILE A 7 -0.109 -2.516 -5.568 1.00 0.11 H new ATOM 0 HG13 ILE A 7 -1.807 -2.728 -5.193 1.00 0.11 H new ATOM 0 HG21 ILE A 7 -2.769 -5.002 -4.910 1.00 0.10 H new ATOM 0 HG22 ILE A 7 -1.735 -6.440 -5.086 1.00 0.10 H new ATOM 0 HG23 ILE A 7 -1.591 -5.412 -3.641 1.00 0.10 H new ATOM 0 HD11 ILE A 7 -0.593 -1.830 -3.278 1.00 0.11 H new ATOM 0 HD12 ILE A 7 -1.227 -3.452 -2.911 1.00 0.11 H new ATOM 0 HD13 ILE A 7 0.498 -3.236 -3.292 1.00 0.11 H new ATOM 97 N THR A 8 0.914 -7.539 -4.957 1.00 0.12 N ATOM 98 CA THR A 8 0.993 -8.909 -5.439 1.00 0.15 C ATOM 99 C THR A 8 -0.191 -9.729 -4.946 1.00 0.16 C ATOM 100 O THR A 8 -0.544 -10.753 -5.529 1.00 0.20 O ATOM 101 CB THR A 8 2.309 -9.556 -4.988 1.00 0.16 C ATOM 102 OG1 THR A 8 2.431 -9.470 -3.562 1.00 0.17 O ATOM 103 CG2 THR A 8 3.486 -8.851 -5.639 1.00 0.17 C ATOM 0 H THR A 8 0.980 -7.443 -3.944 1.00 0.12 H new ATOM 0 HA THR A 8 0.964 -8.888 -6.528 1.00 0.15 H new ATOM 0 HB THR A 8 2.306 -10.604 -5.289 1.00 0.16 H new ATOM 0 HG1 THR A 8 3.272 -9.886 -3.280 1.00 0.17 H new ATOM 0 HG21 THR A 8 4.415 -9.318 -5.313 1.00 0.17 H new ATOM 0 HG22 THR A 8 3.402 -8.928 -6.723 1.00 0.17 H new ATOM 0 HG23 THR A 8 3.486 -7.800 -5.349 1.00 0.17 H new ATOM 111 N LYS A 9 -0.802 -9.259 -3.872 1.00 0.15 N ATOM 112 CA LYS A 9 -2.030 -9.841 -3.363 1.00 0.17 C ATOM 113 C LYS A 9 -2.920 -8.715 -2.870 1.00 0.14 C ATOM 114 O LYS A 9 -2.421 -7.714 -2.360 1.00 0.17 O ATOM 115 CB LYS A 9 -1.743 -10.815 -2.220 1.00 0.22 C ATOM 116 CG LYS A 9 -2.908 -11.725 -1.884 1.00 0.33 C ATOM 117 CD LYS A 9 -2.626 -12.520 -0.625 1.00 1.11 C ATOM 118 CE LYS A 9 -3.752 -13.486 -0.300 1.00 1.47 C ATOM 119 NZ LYS A 9 -3.477 -14.260 0.939 1.00 2.36 N ATOM 0 H LYS A 9 -0.461 -8.465 -3.330 1.00 0.15 H new ATOM 0 HA LYS A 9 -2.523 -10.399 -4.159 1.00 0.17 H new ATOM 0 HB2 LYS A 9 -0.881 -11.427 -2.485 1.00 0.22 H new ATOM 0 HB3 LYS A 9 -1.470 -10.247 -1.331 1.00 0.22 H new ATOM 0 HG2 LYS A 9 -3.812 -11.131 -1.749 1.00 0.33 H new ATOM 0 HG3 LYS A 9 -3.095 -12.406 -2.715 1.00 0.33 H new ATOM 0 HD2 LYS A 9 -1.696 -13.075 -0.747 1.00 1.11 H new ATOM 0 HD3 LYS A 9 -2.482 -11.836 0.211 1.00 1.11 H new ATOM 0 HE2 LYS A 9 -4.683 -12.932 -0.183 1.00 1.47 H new ATOM 0 HE3 LYS A 9 -3.893 -14.174 -1.134 1.00 1.47 H new ATOM 0 HZ1 LYS A 9 -4.269 -14.908 1.127 1.00 2.36 H new ATOM 0 HZ2 LYS A 9 -2.602 -14.809 0.819 1.00 2.36 H new ATOM 0 HZ3 LYS A 9 -3.368 -13.606 1.740 1.00 2.36 H new ATOM 133 N LEU A 10 -4.216 -8.860 -3.035 1.00 0.13 N ATOM 134 CA LEU A 10 -5.144 -7.815 -2.654 1.00 0.13 C ATOM 135 C LEU A 10 -6.545 -8.376 -2.450 1.00 0.13 C ATOM 136 O LEU A 10 -6.945 -9.332 -3.113 1.00 0.17 O ATOM 137 CB LEU A 10 -5.136 -6.725 -3.723 1.00 0.13 C ATOM 138 CG LEU A 10 -6.125 -5.584 -3.517 1.00 0.16 C ATOM 139 CD1 LEU A 10 -5.489 -4.274 -3.937 1.00 0.20 C ATOM 140 CD2 LEU A 10 -7.394 -5.831 -4.315 1.00 0.18 C ATOM 0 H LEU A 10 -4.653 -9.692 -3.431 1.00 0.13 H new ATOM 0 HA LEU A 10 -4.830 -7.384 -1.703 1.00 0.13 H new ATOM 0 HB2 LEU A 10 -4.132 -6.304 -3.778 1.00 0.13 H new ATOM 0 HB3 LEU A 10 -5.341 -7.188 -4.688 1.00 0.13 H new ATOM 0 HG LEU A 10 -6.388 -5.531 -2.461 1.00 0.16 H new ATOM 0 HD11 LEU A 10 -6.199 -3.461 -3.788 1.00 0.20 H new ATOM 0 HD12 LEU A 10 -4.598 -4.093 -3.335 1.00 0.20 H new ATOM 0 HD13 LEU A 10 -5.211 -4.325 -4.990 1.00 0.20 H new ATOM 0 HD21 LEU A 10 -8.090 -5.007 -4.157 1.00 0.18 H new ATOM 0 HD22 LEU A 10 -7.149 -5.901 -5.375 1.00 0.18 H new ATOM 0 HD23 LEU A 10 -7.855 -6.763 -3.987 1.00 0.18 H new ATOM 152 N ASP A 11 -7.271 -7.788 -1.509 1.00 0.14 N ATOM 153 CA ASP A 11 -8.633 -8.216 -1.209 1.00 0.16 C ATOM 154 C ASP A 11 -9.447 -7.067 -0.629 1.00 0.16 C ATOM 155 O ASP A 11 -8.892 -6.160 -0.001 1.00 0.19 O ATOM 156 CB ASP A 11 -8.616 -9.359 -0.193 1.00 0.25 C ATOM 157 CG ASP A 11 -9.917 -10.141 -0.168 1.00 1.08 C ATOM 158 OD1 ASP A 11 -10.142 -10.955 -1.089 1.00 1.94 O ATOM 159 OD2 ASP A 11 -10.720 -9.951 0.768 1.00 1.41 O ATOM 0 H ASP A 11 -6.939 -7.011 -0.938 1.00 0.14 H new ATOM 0 HA ASP A 11 -9.089 -8.550 -2.141 1.00 0.16 H new ATOM 0 HB2 ASP A 11 -7.795 -10.036 -0.428 1.00 0.25 H new ATOM 0 HB3 ASP A 11 -8.421 -8.954 0.800 1.00 0.25 H new ATOM 164 N GLY A 12 -10.755 -7.111 -0.839 1.00 0.23 N ATOM 165 CA GLY A 12 -11.646 -6.156 -0.214 1.00 0.23 C ATOM 166 C GLY A 12 -11.609 -4.794 -0.868 1.00 0.20 C ATOM 167 O GLY A 12 -11.268 -4.664 -2.046 1.00 0.27 O ATOM 0 H GLY A 12 -11.217 -7.797 -1.436 1.00 0.23 H new ATOM 0 HA2 GLY A 12 -12.665 -6.542 -0.249 1.00 0.23 H new ATOM 0 HA3 GLY A 12 -11.380 -6.055 0.838 1.00 0.23 H new ATOM 171 N SER A 13 -11.948 -3.774 -0.095 1.00 0.18 N ATOM 172 CA SER A 13 -12.022 -2.424 -0.598 1.00 0.18 C ATOM 173 C SER A 13 -10.800 -1.640 -0.150 1.00 0.15 C ATOM 174 O SER A 13 -10.538 -1.525 1.050 1.00 0.19 O ATOM 175 CB SER A 13 -13.298 -1.771 -0.082 1.00 0.23 C ATOM 176 OG SER A 13 -14.442 -2.509 -0.479 1.00 1.16 O ATOM 0 H SER A 13 -12.178 -3.865 0.895 1.00 0.18 H new ATOM 0 HA SER A 13 -12.042 -2.434 -1.688 1.00 0.18 H new ATOM 0 HB2 SER A 13 -13.263 -1.705 1.005 1.00 0.23 H new ATOM 0 HB3 SER A 13 -13.368 -0.752 -0.462 1.00 0.23 H new ATOM 0 HG SER A 13 -15.249 -2.072 -0.135 1.00 1.16 H new ATOM 182 N VAL A 14 -10.036 -1.129 -1.106 1.00 0.13 N ATOM 183 CA VAL A 14 -8.805 -0.428 -0.783 1.00 0.12 C ATOM 184 C VAL A 14 -8.631 0.828 -1.639 1.00 0.11 C ATOM 185 O VAL A 14 -9.132 0.923 -2.762 1.00 0.13 O ATOM 186 CB VAL A 14 -7.553 -1.324 -0.950 1.00 0.16 C ATOM 187 CG1 VAL A 14 -7.774 -2.704 -0.350 1.00 0.19 C ATOM 188 CG2 VAL A 14 -7.155 -1.423 -2.408 1.00 0.20 C ATOM 0 H VAL A 14 -10.246 -1.187 -2.103 1.00 0.13 H new ATOM 0 HA VAL A 14 -8.893 -0.145 0.266 1.00 0.12 H new ATOM 0 HB VAL A 14 -6.733 -0.857 -0.404 1.00 0.16 H new ATOM 0 HG11 VAL A 14 -6.876 -3.307 -0.484 1.00 0.19 H new ATOM 0 HG12 VAL A 14 -7.991 -2.608 0.714 1.00 0.19 H new ATOM 0 HG13 VAL A 14 -8.614 -3.187 -0.849 1.00 0.19 H new ATOM 0 HG21 VAL A 14 -6.273 -2.057 -2.502 1.00 0.20 H new ATOM 0 HG22 VAL A 14 -7.976 -1.855 -2.981 1.00 0.20 H new ATOM 0 HG23 VAL A 14 -6.929 -0.428 -2.792 1.00 0.20 H new ATOM 198 N THR A 15 -7.926 1.783 -1.074 1.00 0.10 N ATOM 199 CA THR A 15 -7.605 3.042 -1.726 1.00 0.10 C ATOM 200 C THR A 15 -6.279 3.542 -1.180 1.00 0.10 C ATOM 201 O THR A 15 -5.851 3.093 -0.124 1.00 0.10 O ATOM 202 CB THR A 15 -8.698 4.102 -1.473 1.00 0.13 C ATOM 203 OG1 THR A 15 -9.638 3.619 -0.502 1.00 0.17 O ATOM 204 CG2 THR A 15 -9.427 4.446 -2.761 1.00 0.17 C ATOM 0 H THR A 15 -7.550 1.709 -0.129 1.00 0.10 H new ATOM 0 HA THR A 15 -7.543 2.876 -2.802 1.00 0.10 H new ATOM 0 HB THR A 15 -8.216 5.003 -1.094 1.00 0.13 H new ATOM 0 HG1 THR A 15 -10.327 4.299 -0.347 1.00 0.17 H new ATOM 0 HG21 THR A 15 -10.192 5.195 -2.557 1.00 0.17 H new ATOM 0 HG22 THR A 15 -8.716 4.842 -3.487 1.00 0.17 H new ATOM 0 HG23 THR A 15 -9.896 3.549 -3.164 1.00 0.17 H new ATOM 212 N VAL A 16 -5.597 4.419 -1.892 1.00 0.10 N ATOM 213 CA VAL A 16 -4.388 5.010 -1.346 1.00 0.11 C ATOM 214 C VAL A 16 -4.384 6.521 -1.542 1.00 0.11 C ATOM 215 O VAL A 16 -4.773 7.027 -2.593 1.00 0.12 O ATOM 216 CB VAL A 16 -3.099 4.379 -1.934 1.00 0.12 C ATOM 217 CG1 VAL A 16 -2.652 5.055 -3.209 1.00 0.12 C ATOM 218 CG2 VAL A 16 -1.978 4.387 -0.912 1.00 0.16 C ATOM 0 H VAL A 16 -5.851 4.733 -2.829 1.00 0.10 H new ATOM 0 HA VAL A 16 -4.389 4.795 -0.277 1.00 0.11 H new ATOM 0 HB VAL A 16 -3.344 3.347 -2.185 1.00 0.12 H new ATOM 0 HG11 VAL A 16 -1.746 4.574 -3.577 1.00 0.12 H new ATOM 0 HG12 VAL A 16 -3.438 4.972 -3.960 1.00 0.12 H new ATOM 0 HG13 VAL A 16 -2.449 6.108 -3.011 1.00 0.12 H new ATOM 0 HG21 VAL A 16 -1.085 3.939 -1.348 1.00 0.16 H new ATOM 0 HG22 VAL A 16 -1.762 5.414 -0.617 1.00 0.16 H new ATOM 0 HG23 VAL A 16 -2.280 3.814 -0.036 1.00 0.16 H new ATOM 228 N GLN A 17 -3.988 7.222 -0.501 1.00 0.12 N ATOM 229 CA GLN A 17 -3.880 8.668 -0.519 1.00 0.12 C ATOM 230 C GLN A 17 -2.436 9.072 -0.699 1.00 0.13 C ATOM 231 O GLN A 17 -1.656 9.018 0.244 1.00 0.13 O ATOM 232 CB GLN A 17 -4.415 9.244 0.792 1.00 0.14 C ATOM 233 CG GLN A 17 -5.735 9.963 0.633 1.00 0.21 C ATOM 234 CD GLN A 17 -6.258 10.525 1.938 1.00 0.29 C ATOM 235 OE1 GLN A 17 -5.486 10.897 2.826 1.00 0.50 O ATOM 236 NE2 GLN A 17 -7.572 10.588 2.068 1.00 0.51 N ATOM 0 H GLN A 17 -3.729 6.801 0.391 1.00 0.12 H new ATOM 0 HA GLN A 17 -4.468 9.058 -1.350 1.00 0.12 H new ATOM 0 HB2 GLN A 17 -4.534 8.436 1.514 1.00 0.14 H new ATOM 0 HB3 GLN A 17 -3.680 9.935 1.204 1.00 0.14 H new ATOM 0 HG2 GLN A 17 -5.617 10.774 -0.085 1.00 0.21 H new ATOM 0 HG3 GLN A 17 -6.471 9.274 0.218 1.00 0.21 H new ATOM 0 HE21 GLN A 17 -8.175 10.270 1.310 1.00 0.51 H new ATOM 0 HE22 GLN A 17 -7.983 10.955 2.927 1.00 0.51 H new ATOM 245 N SER A 18 -2.076 9.473 -1.902 1.00 0.16 N ATOM 246 CA SER A 18 -0.703 9.849 -2.181 1.00 0.21 C ATOM 247 C SER A 18 -0.299 11.067 -1.343 1.00 0.24 C ATOM 248 O SER A 18 -1.153 11.660 -0.687 1.00 0.25 O ATOM 249 CB SER A 18 -0.531 10.120 -3.676 1.00 0.28 C ATOM 250 OG SER A 18 -1.595 10.912 -4.176 1.00 1.25 O ATOM 0 H SER A 18 -2.710 9.547 -2.698 1.00 0.16 H new ATOM 0 HA SER A 18 -0.044 9.026 -1.905 1.00 0.21 H new ATOM 0 HB2 SER A 18 0.418 10.628 -3.850 1.00 0.28 H new ATOM 0 HB3 SER A 18 -0.491 9.175 -4.218 1.00 0.28 H new ATOM 0 HG SER A 18 -1.355 11.860 -4.112 1.00 1.25 H new ATOM 256 N ILE A 19 0.974 11.443 -1.358 1.00 0.29 N ATOM 257 CA ILE A 19 1.463 12.512 -0.475 1.00 0.33 C ATOM 258 C ILE A 19 0.665 13.811 -0.619 1.00 0.40 C ATOM 259 O ILE A 19 0.469 14.537 0.354 1.00 0.59 O ATOM 260 CB ILE A 19 2.957 12.807 -0.702 1.00 0.37 C ATOM 261 CG1 ILE A 19 3.257 13.012 -2.189 1.00 0.44 C ATOM 262 CG2 ILE A 19 3.811 11.687 -0.128 1.00 0.37 C ATOM 263 CD1 ILE A 19 4.723 13.243 -2.481 1.00 0.53 C ATOM 0 H ILE A 19 1.686 11.033 -1.963 1.00 0.29 H new ATOM 0 HA ILE A 19 1.323 12.136 0.538 1.00 0.33 H new ATOM 0 HB ILE A 19 3.205 13.732 -0.182 1.00 0.37 H new ATOM 0 HG12 ILE A 19 2.917 12.138 -2.744 1.00 0.44 H new ATOM 0 HG13 ILE A 19 2.683 13.864 -2.554 1.00 0.44 H new ATOM 0 HG21 ILE A 19 4.865 11.910 -0.296 1.00 0.37 H new ATOM 0 HG22 ILE A 19 3.625 11.600 0.942 1.00 0.37 H new ATOM 0 HG23 ILE A 19 3.556 10.747 -0.618 1.00 0.37 H new ATOM 0 HD11 ILE A 19 4.863 13.380 -3.553 1.00 0.53 H new ATOM 0 HD12 ILE A 19 5.063 14.134 -1.953 1.00 0.53 H new ATOM 0 HD13 ILE A 19 5.301 12.381 -2.147 1.00 0.53 H new ATOM 275 N ASN A 20 0.188 14.088 -1.825 1.00 0.40 N ATOM 276 CA ASN A 20 -0.587 15.298 -2.081 1.00 0.46 C ATOM 277 C ASN A 20 -2.042 15.137 -1.636 1.00 0.40 C ATOM 278 O ASN A 20 -2.828 16.082 -1.690 1.00 0.49 O ATOM 279 CB ASN A 20 -0.509 15.686 -3.563 1.00 0.56 C ATOM 280 CG ASN A 20 -0.715 14.508 -4.498 1.00 0.95 C ATOM 281 OD1 ASN A 20 -1.412 13.550 -4.172 1.00 1.96 O ATOM 282 ND2 ASN A 20 -0.088 14.563 -5.663 1.00 0.83 N ATOM 0 H ASN A 20 0.323 13.493 -2.642 1.00 0.40 H new ATOM 0 HA ASN A 20 -0.151 16.103 -1.490 1.00 0.46 H new ATOM 0 HB2 ASN A 20 -1.262 16.446 -3.774 1.00 0.56 H new ATOM 0 HB3 ASN A 20 0.463 16.136 -3.764 1.00 0.56 H new ATOM 0 HD21 ASN A 20 -0.175 13.793 -6.326 1.00 0.83 H new ATOM 0 HD22 ASN A 20 0.482 15.376 -5.898 1.00 0.83 H new ATOM 289 N GLY A 21 -2.396 13.935 -1.200 1.00 0.31 N ATOM 290 CA GLY A 21 -3.714 13.694 -0.641 1.00 0.29 C ATOM 291 C GLY A 21 -4.676 13.138 -1.659 1.00 0.27 C ATOM 292 O GLY A 21 -5.889 13.113 -1.437 1.00 0.32 O ATOM 0 H GLY A 21 -1.789 13.116 -1.224 1.00 0.31 H new ATOM 0 HA2 GLY A 21 -3.630 12.998 0.194 1.00 0.29 H new ATOM 0 HA3 GLY A 21 -4.112 14.626 -0.240 1.00 0.29 H new ATOM 296 N GLN A 22 -4.137 12.677 -2.770 1.00 0.26 N ATOM 297 CA GLN A 22 -4.952 12.149 -3.847 1.00 0.25 C ATOM 298 C GLN A 22 -5.247 10.673 -3.626 1.00 0.19 C ATOM 299 O GLN A 22 -4.337 9.845 -3.595 1.00 0.18 O ATOM 300 CB GLN A 22 -4.250 12.358 -5.184 1.00 0.32 C ATOM 301 CG GLN A 22 -4.167 13.816 -5.609 1.00 0.48 C ATOM 302 CD GLN A 22 -5.526 14.464 -5.801 1.00 1.39 C ATOM 303 OE1 GLN A 22 -6.496 13.703 -6.284 1.00 2.21 O flip ATOM 304 NE2 GLN A 22 -5.692 15.654 -5.542 1.00 2.08 N flip ATOM 0 H GLN A 22 -3.133 12.657 -2.951 1.00 0.26 H new ATOM 0 HA GLN A 22 -5.901 12.686 -3.860 1.00 0.25 H new ATOM 0 HB2 GLN A 22 -3.242 11.948 -5.123 1.00 0.32 H new ATOM 0 HB3 GLN A 22 -4.777 11.794 -5.953 1.00 0.32 H new ATOM 0 HG2 GLN A 22 -3.609 14.375 -4.858 1.00 0.48 H new ATOM 0 HG3 GLN A 22 -3.605 13.884 -6.540 1.00 0.48 H new ATOM 0 HE21 GLN A 22 -4.920 16.208 -5.171 1.00 2.08 H new ATOM 0 HE22 GLN A 22 -6.602 16.088 -5.698 1.00 2.08 H new ATOM 313 N GLU A 23 -6.521 10.358 -3.460 1.00 0.21 N ATOM 314 CA GLU A 23 -6.955 8.987 -3.252 1.00 0.16 C ATOM 315 C GLU A 23 -7.124 8.276 -4.588 1.00 0.19 C ATOM 316 O GLU A 23 -7.941 8.679 -5.420 1.00 0.28 O ATOM 317 CB GLU A 23 -8.269 8.967 -2.464 1.00 0.19 C ATOM 318 CG GLU A 23 -8.965 7.627 -2.446 1.00 0.58 C ATOM 319 CD GLU A 23 -10.412 7.735 -2.013 1.00 0.78 C ATOM 320 OE1 GLU A 23 -11.296 7.882 -2.885 1.00 1.00 O ATOM 321 OE2 GLU A 23 -10.670 7.668 -0.793 1.00 0.97 O ATOM 0 H GLU A 23 -7.279 11.041 -3.466 1.00 0.21 H new ATOM 0 HA GLU A 23 -6.194 8.460 -2.677 1.00 0.16 H new ATOM 0 HB2 GLU A 23 -8.067 9.272 -1.437 1.00 0.19 H new ATOM 0 HB3 GLU A 23 -8.945 9.708 -2.890 1.00 0.19 H new ATOM 0 HG2 GLU A 23 -8.918 7.183 -3.440 1.00 0.58 H new ATOM 0 HG3 GLU A 23 -8.436 6.954 -1.771 1.00 0.58 H new ATOM 328 N ARG A 24 -6.337 7.233 -4.802 1.00 0.21 N ATOM 329 CA ARG A 24 -6.444 6.434 -6.013 1.00 0.30 C ATOM 330 C ARG A 24 -6.796 5.004 -5.653 1.00 0.27 C ATOM 331 O ARG A 24 -6.720 4.611 -4.487 1.00 0.33 O ATOM 332 CB ARG A 24 -5.143 6.461 -6.810 1.00 0.43 C ATOM 333 CG ARG A 24 -4.001 5.717 -6.154 1.00 0.45 C ATOM 334 CD ARG A 24 -2.698 5.963 -6.894 1.00 0.51 C ATOM 335 NE ARG A 24 -1.540 5.471 -6.148 1.00 0.66 N ATOM 336 CZ ARG A 24 -0.851 4.376 -6.458 1.00 0.75 C ATOM 337 NH1 ARG A 24 -1.191 3.634 -7.504 1.00 1.55 N ATOM 338 NH2 ARG A 24 0.182 4.024 -5.713 1.00 1.22 N ATOM 0 H ARG A 24 -5.616 6.920 -4.152 1.00 0.21 H new ATOM 0 HA ARG A 24 -7.231 6.861 -6.634 1.00 0.30 H new ATOM 0 HB2 ARG A 24 -5.324 6.031 -7.795 1.00 0.43 H new ATOM 0 HB3 ARG A 24 -4.846 7.498 -6.964 1.00 0.43 H new ATOM 0 HG2 ARG A 24 -3.901 6.037 -5.117 1.00 0.45 H new ATOM 0 HG3 ARG A 24 -4.219 4.649 -6.138 1.00 0.45 H new ATOM 0 HD2 ARG A 24 -2.736 5.474 -7.867 1.00 0.51 H new ATOM 0 HD3 ARG A 24 -2.583 7.031 -7.079 1.00 0.51 H new ATOM 0 HE ARG A 24 -1.240 6.005 -5.333 1.00 0.66 H new ATOM 0 HH11 ARG A 24 -1.989 3.901 -8.081 1.00 1.55 H new ATOM 0 HH12 ARG A 24 -0.655 2.797 -7.731 1.00 1.55 H new ATOM 0 HH21 ARG A 24 0.446 4.590 -4.907 1.00 1.22 H new ATOM 0 HH22 ARG A 24 0.715 3.186 -5.944 1.00 1.22 H new ATOM 352 N VAL A 25 -7.157 4.229 -6.654 1.00 0.26 N ATOM 353 CA VAL A 25 -7.594 2.864 -6.430 1.00 0.25 C ATOM 354 C VAL A 25 -6.433 1.905 -6.594 1.00 0.23 C ATOM 355 O VAL A 25 -5.640 2.018 -7.534 1.00 0.32 O ATOM 356 CB VAL A 25 -8.749 2.450 -7.373 1.00 0.31 C ATOM 357 CG1 VAL A 25 -8.301 2.417 -8.833 1.00 0.35 C ATOM 358 CG2 VAL A 25 -9.322 1.104 -6.959 1.00 0.32 C ATOM 0 H VAL A 25 -7.157 4.520 -7.632 1.00 0.26 H new ATOM 0 HA VAL A 25 -7.971 2.817 -5.408 1.00 0.25 H new ATOM 0 HB VAL A 25 -9.531 3.204 -7.286 1.00 0.31 H new ATOM 0 HG11 VAL A 25 -9.139 2.122 -9.464 1.00 0.35 H new ATOM 0 HG12 VAL A 25 -7.954 3.407 -9.130 1.00 0.35 H new ATOM 0 HG13 VAL A 25 -7.490 1.698 -8.948 1.00 0.35 H new ATOM 0 HG21 VAL A 25 -10.133 0.831 -7.634 1.00 0.32 H new ATOM 0 HG22 VAL A 25 -8.540 0.346 -7.005 1.00 0.32 H new ATOM 0 HG23 VAL A 25 -9.704 1.169 -5.940 1.00 0.32 H new ATOM 368 N LEU A 26 -6.321 0.975 -5.673 1.00 0.16 N ATOM 369 CA LEU A 26 -5.270 -0.016 -5.746 1.00 0.15 C ATOM 370 C LEU A 26 -5.825 -1.335 -6.234 1.00 0.15 C ATOM 371 O LEU A 26 -6.729 -1.915 -5.635 1.00 0.28 O ATOM 372 CB LEU A 26 -4.567 -0.201 -4.405 1.00 0.15 C ATOM 373 CG LEU A 26 -3.732 0.988 -3.926 1.00 0.17 C ATOM 374 CD1 LEU A 26 -2.797 0.548 -2.820 1.00 0.23 C ATOM 375 CD2 LEU A 26 -2.941 1.601 -5.072 1.00 0.32 C ATOM 0 H LEU A 26 -6.941 0.883 -4.868 1.00 0.16 H new ATOM 0 HA LEU A 26 -4.528 0.346 -6.458 1.00 0.15 H new ATOM 0 HB2 LEU A 26 -5.320 -0.422 -3.648 1.00 0.15 H new ATOM 0 HB3 LEU A 26 -3.918 -1.074 -4.473 1.00 0.15 H new ATOM 0 HG LEU A 26 -4.410 1.750 -3.541 1.00 0.17 H new ATOM 0 HD11 LEU A 26 -2.205 1.399 -2.484 1.00 0.23 H new ATOM 0 HD12 LEU A 26 -3.379 0.158 -1.985 1.00 0.23 H new ATOM 0 HD13 LEU A 26 -2.132 -0.231 -3.194 1.00 0.23 H new ATOM 0 HD21 LEU A 26 -2.357 2.444 -4.701 1.00 0.32 H new ATOM 0 HD22 LEU A 26 -2.270 0.852 -5.493 1.00 0.32 H new ATOM 0 HD23 LEU A 26 -3.628 1.947 -5.844 1.00 0.32 H new ATOM 387 N LYS A 27 -5.311 -1.756 -7.360 1.00 0.30 N ATOM 388 CA LYS A 27 -5.613 -3.040 -7.940 1.00 0.27 C ATOM 389 C LYS A 27 -4.345 -3.866 -7.915 1.00 0.21 C ATOM 390 O LYS A 27 -3.296 -3.367 -7.496 1.00 0.26 O ATOM 391 CB LYS A 27 -6.092 -2.815 -9.366 1.00 0.42 C ATOM 392 CG LYS A 27 -7.071 -1.658 -9.454 1.00 0.61 C ATOM 393 CD LYS A 27 -7.316 -1.219 -10.878 1.00 0.83 C ATOM 394 CE LYS A 27 -6.107 -0.495 -11.432 1.00 1.09 C ATOM 395 NZ LYS A 27 -5.735 0.694 -10.620 1.00 1.65 N ATOM 0 H LYS A 27 -4.656 -1.203 -7.913 1.00 0.30 H new ATOM 0 HA LYS A 27 -6.393 -3.565 -7.388 1.00 0.27 H new ATOM 0 HB2 LYS A 27 -5.236 -2.617 -10.010 1.00 0.42 H new ATOM 0 HB3 LYS A 27 -6.567 -3.723 -9.738 1.00 0.42 H new ATOM 0 HG2 LYS A 27 -8.017 -1.951 -8.999 1.00 0.61 H new ATOM 0 HG3 LYS A 27 -6.687 -0.816 -8.878 1.00 0.61 H new ATOM 0 HD2 LYS A 27 -7.541 -2.087 -11.497 1.00 0.83 H new ATOM 0 HD3 LYS A 27 -8.187 -0.565 -10.917 1.00 0.83 H new ATOM 0 HE2 LYS A 27 -5.262 -1.183 -11.472 1.00 1.09 H new ATOM 0 HE3 LYS A 27 -6.312 -0.182 -12.456 1.00 1.09 H new ATOM 0 HZ1 LYS A 27 -5.054 1.276 -11.148 1.00 1.65 H new ATOM 0 HZ2 LYS A 27 -6.586 1.256 -10.417 1.00 1.65 H new ATOM 0 HZ3 LYS A 27 -5.304 0.383 -9.726 1.00 1.65 H new ATOM 409 N LEU A 28 -4.409 -5.108 -8.344 1.00 0.19 N ATOM 410 CA LEU A 28 -3.203 -5.912 -8.354 1.00 0.16 C ATOM 411 C LEU A 28 -2.241 -5.363 -9.384 1.00 0.18 C ATOM 412 O LEU A 28 -2.634 -5.057 -10.512 1.00 0.21 O ATOM 413 CB LEU A 28 -3.444 -7.374 -8.680 1.00 0.15 C ATOM 414 CG LEU A 28 -2.465 -8.314 -7.976 1.00 0.16 C ATOM 415 CD1 LEU A 28 -3.005 -8.712 -6.617 1.00 0.23 C ATOM 416 CD2 LEU A 28 -2.153 -9.537 -8.818 1.00 0.15 C ATOM 0 H LEU A 28 -5.252 -5.573 -8.680 1.00 0.19 H new ATOM 0 HA LEU A 28 -2.799 -5.860 -7.343 1.00 0.16 H new ATOM 0 HB2 LEU A 28 -4.462 -7.640 -8.396 1.00 0.15 H new ATOM 0 HB3 LEU A 28 -3.365 -7.518 -9.758 1.00 0.15 H new ATOM 0 HG LEU A 28 -1.527 -7.776 -7.835 1.00 0.16 H new ATOM 0 HD11 LEU A 28 -2.298 -9.381 -6.126 1.00 0.23 H new ATOM 0 HD12 LEU A 28 -3.145 -7.820 -6.006 1.00 0.23 H new ATOM 0 HD13 LEU A 28 -3.961 -9.221 -6.740 1.00 0.23 H new ATOM 0 HD21 LEU A 28 -1.454 -10.179 -8.282 1.00 0.15 H new ATOM 0 HD22 LEU A 28 -3.073 -10.087 -9.015 1.00 0.15 H new ATOM 0 HD23 LEU A 28 -1.707 -9.225 -9.762 1.00 0.15 H new ATOM 428 N GLY A 29 -0.989 -5.242 -9.007 1.00 0.19 N ATOM 429 CA GLY A 29 -0.007 -4.780 -9.944 1.00 0.21 C ATOM 430 C GLY A 29 0.252 -3.296 -9.828 1.00 0.19 C ATOM 431 O GLY A 29 1.214 -2.788 -10.405 1.00 0.24 O ATOM 0 H GLY A 29 -0.636 -5.454 -8.074 1.00 0.19 H new ATOM 0 HA2 GLY A 29 0.925 -5.322 -9.785 1.00 0.21 H new ATOM 0 HA3 GLY A 29 -0.340 -5.009 -10.956 1.00 0.21 H new ATOM 435 N ASP A 30 -0.605 -2.586 -9.090 1.00 0.19 N ATOM 436 CA ASP A 30 -0.370 -1.167 -8.855 1.00 0.16 C ATOM 437 C ASP A 30 0.854 -0.986 -7.982 1.00 0.13 C ATOM 438 O ASP A 30 1.091 -1.754 -7.047 1.00 0.16 O ATOM 439 CB ASP A 30 -1.567 -0.450 -8.213 1.00 0.21 C ATOM 440 CG ASP A 30 -2.616 -0.030 -9.227 1.00 1.17 C ATOM 441 OD1 ASP A 30 -3.792 -0.422 -9.084 1.00 1.92 O ATOM 442 OD2 ASP A 30 -2.266 0.711 -10.170 1.00 1.48 O ATOM 0 H ASP A 30 -1.448 -2.963 -8.656 1.00 0.19 H new ATOM 0 HA ASP A 30 -0.215 -0.712 -9.833 1.00 0.16 H new ATOM 0 HB2 ASP A 30 -2.025 -1.108 -7.475 1.00 0.21 H new ATOM 0 HB3 ASP A 30 -1.212 0.431 -7.678 1.00 0.21 H new ATOM 447 N PRO A 31 1.658 0.021 -8.296 1.00 0.12 N ATOM 448 CA PRO A 31 2.880 0.315 -7.567 1.00 0.12 C ATOM 449 C PRO A 31 2.618 1.202 -6.356 1.00 0.13 C ATOM 450 O PRO A 31 1.748 2.066 -6.387 1.00 0.22 O ATOM 451 CB PRO A 31 3.686 1.058 -8.622 1.00 0.19 C ATOM 452 CG PRO A 31 2.654 1.862 -9.336 1.00 0.19 C ATOM 453 CD PRO A 31 1.438 0.972 -9.402 1.00 0.18 C ATOM 0 HA PRO A 31 3.372 -0.568 -7.160 1.00 0.12 H new ATOM 0 HB2 PRO A 31 4.450 1.692 -8.172 1.00 0.19 H new ATOM 0 HB3 PRO A 31 4.198 0.371 -9.296 1.00 0.19 H new ATOM 0 HG2 PRO A 31 2.437 2.787 -8.803 1.00 0.19 H new ATOM 0 HG3 PRO A 31 2.993 2.141 -10.334 1.00 0.19 H new ATOM 0 HD2 PRO A 31 0.516 1.539 -9.269 1.00 0.18 H new ATOM 0 HD3 PRO A 31 1.363 0.463 -10.363 1.00 0.18 H new ATOM 461 N ILE A 32 3.357 0.971 -5.289 1.00 0.10 N ATOM 462 CA ILE A 32 3.264 1.790 -4.101 1.00 0.11 C ATOM 463 C ILE A 32 4.412 2.779 -4.073 1.00 0.11 C ATOM 464 O ILE A 32 5.541 2.435 -4.407 1.00 0.12 O ATOM 465 CB ILE A 32 3.291 0.920 -2.830 1.00 0.11 C ATOM 466 CG1 ILE A 32 2.009 0.098 -2.728 1.00 0.11 C ATOM 467 CG2 ILE A 32 3.489 1.772 -1.588 1.00 0.13 C ATOM 468 CD1 ILE A 32 0.760 0.929 -2.519 1.00 0.13 C ATOM 0 H ILE A 32 4.036 0.213 -5.223 1.00 0.10 H new ATOM 0 HA ILE A 32 2.317 2.330 -4.126 1.00 0.11 H new ATOM 0 HB ILE A 32 4.137 0.237 -2.899 1.00 0.11 H new ATOM 0 HG12 ILE A 32 1.893 -0.491 -3.638 1.00 0.11 H new ATOM 0 HG13 ILE A 32 2.106 -0.607 -1.903 1.00 0.11 H new ATOM 0 HG21 ILE A 32 3.504 1.132 -0.706 1.00 0.13 H new ATOM 0 HG22 ILE A 32 4.434 2.309 -1.662 1.00 0.13 H new ATOM 0 HG23 ILE A 32 2.671 2.487 -1.503 1.00 0.13 H new ATOM 0 HD11 ILE A 32 -0.108 0.272 -2.457 1.00 0.13 H new ATOM 0 HD12 ILE A 32 0.852 1.498 -1.594 1.00 0.13 H new ATOM 0 HD13 ILE A 32 0.636 1.616 -3.356 1.00 0.13 H new ATOM 480 N PHE A 33 4.117 3.998 -3.684 1.00 0.12 N ATOM 481 CA PHE A 33 5.118 5.046 -3.630 1.00 0.13 C ATOM 482 C PHE A 33 5.337 5.478 -2.185 1.00 0.12 C ATOM 483 O PHE A 33 4.427 5.400 -1.356 1.00 0.14 O ATOM 484 CB PHE A 33 4.691 6.239 -4.494 1.00 0.15 C ATOM 485 CG PHE A 33 4.449 5.891 -5.936 1.00 0.17 C ATOM 486 CD1 PHE A 33 5.457 6.044 -6.871 1.00 0.19 C ATOM 487 CD2 PHE A 33 3.215 5.417 -6.360 1.00 0.25 C ATOM 488 CE1 PHE A 33 5.246 5.730 -8.198 1.00 0.22 C ATOM 489 CE2 PHE A 33 2.999 5.100 -7.689 1.00 0.29 C ATOM 490 CZ PHE A 33 4.016 5.259 -8.608 1.00 0.25 C ATOM 0 H PHE A 33 3.184 4.293 -3.397 1.00 0.12 H new ATOM 0 HA PHE A 33 6.057 4.660 -4.026 1.00 0.13 H new ATOM 0 HB2 PHE A 33 3.781 6.670 -4.077 1.00 0.15 H new ATOM 0 HB3 PHE A 33 5.462 7.008 -4.440 1.00 0.15 H new ATOM 0 HD1 PHE A 33 6.422 6.414 -6.558 1.00 0.19 H new ATOM 0 HD2 PHE A 33 2.415 5.294 -5.645 1.00 0.25 H new ATOM 0 HE1 PHE A 33 6.044 5.853 -8.916 1.00 0.22 H new ATOM 0 HE2 PHE A 33 2.036 4.729 -8.007 1.00 0.29 H new ATOM 0 HZ PHE A 33 3.849 5.015 -9.647 1.00 0.25 H new ATOM 500 N PHE A 34 6.554 5.914 -1.884 1.00 0.11 N ATOM 501 CA PHE A 34 6.922 6.270 -0.518 1.00 0.11 C ATOM 502 C PHE A 34 6.184 7.529 -0.073 1.00 0.11 C ATOM 503 O PHE A 34 6.467 8.629 -0.555 1.00 0.18 O ATOM 504 CB PHE A 34 8.435 6.493 -0.420 1.00 0.11 C ATOM 505 CG PHE A 34 9.033 6.078 0.898 1.00 0.12 C ATOM 506 CD1 PHE A 34 8.861 6.866 2.027 1.00 0.15 C ATOM 507 CD2 PHE A 34 9.761 4.908 1.013 1.00 0.14 C ATOM 508 CE1 PHE A 34 9.399 6.498 3.238 1.00 0.17 C ATOM 509 CE2 PHE A 34 10.305 4.532 2.226 1.00 0.16 C ATOM 510 CZ PHE A 34 10.150 5.300 3.320 1.00 0.16 C ATOM 0 H PHE A 34 7.303 6.030 -2.567 1.00 0.11 H new ATOM 0 HA PHE A 34 6.638 5.448 0.139 1.00 0.11 H new ATOM 0 HB2 PHE A 34 8.926 5.939 -1.220 1.00 0.11 H new ATOM 0 HB3 PHE A 34 8.647 7.549 -0.587 1.00 0.11 H new ATOM 0 HD1 PHE A 34 8.295 7.783 1.954 1.00 0.15 H new ATOM 0 HD2 PHE A 34 9.906 4.281 0.145 1.00 0.14 H new ATOM 0 HE1 PHE A 34 9.251 7.113 4.113 1.00 0.17 H new ATOM 0 HE2 PHE A 34 10.862 3.609 2.297 1.00 0.16 H new ATOM 0 HZ PHE A 34 10.597 5.004 4.258 1.00 0.16 H new ATOM 520 N GLY A 35 5.241 7.363 0.843 1.00 0.10 N ATOM 521 CA GLY A 35 4.520 8.501 1.371 1.00 0.12 C ATOM 522 C GLY A 35 3.013 8.395 1.213 1.00 0.10 C ATOM 523 O GLY A 35 2.282 9.262 1.691 1.00 0.17 O ATOM 0 H GLY A 35 4.963 6.461 1.229 1.00 0.10 H new ATOM 0 HA2 GLY A 35 4.759 8.612 2.429 1.00 0.12 H new ATOM 0 HA3 GLY A 35 4.867 9.404 0.869 1.00 0.12 H new ATOM 527 N GLU A 36 2.529 7.344 0.554 1.00 0.12 N ATOM 528 CA GLU A 36 1.092 7.224 0.326 1.00 0.11 C ATOM 529 C GLU A 36 0.392 6.643 1.549 1.00 0.11 C ATOM 530 O GLU A 36 0.972 5.876 2.309 1.00 0.16 O ATOM 531 CB GLU A 36 0.773 6.373 -0.905 1.00 0.14 C ATOM 532 CG GLU A 36 1.473 6.813 -2.169 1.00 0.17 C ATOM 533 CD GLU A 36 1.060 5.990 -3.368 1.00 0.28 C ATOM 534 OE1 GLU A 36 1.539 4.848 -3.510 1.00 0.28 O ATOM 535 OE2 GLU A 36 0.247 6.484 -4.179 1.00 0.52 O ATOM 0 H GLU A 36 3.094 6.582 0.178 1.00 0.12 H new ATOM 0 HA GLU A 36 0.719 8.232 0.144 1.00 0.11 H new ATOM 0 HB2 GLU A 36 1.044 5.338 -0.696 1.00 0.14 H new ATOM 0 HB3 GLU A 36 -0.303 6.392 -1.075 1.00 0.14 H new ATOM 0 HG2 GLU A 36 1.251 7.863 -2.358 1.00 0.17 H new ATOM 0 HG3 GLU A 36 2.551 6.735 -2.031 1.00 0.17 H new ATOM 542 N THR A 37 -0.856 7.027 1.725 1.00 0.11 N ATOM 543 CA THR A 37 -1.654 6.616 2.863 1.00 0.12 C ATOM 544 C THR A 37 -2.728 5.623 2.439 1.00 0.11 C ATOM 545 O THR A 37 -3.706 5.997 1.803 1.00 0.12 O ATOM 546 CB THR A 37 -2.333 7.842 3.492 1.00 0.13 C ATOM 547 OG1 THR A 37 -1.374 8.895 3.672 1.00 0.16 O ATOM 548 CG2 THR A 37 -2.945 7.485 4.826 1.00 0.14 C ATOM 0 H THR A 37 -1.350 7.639 1.076 1.00 0.11 H new ATOM 0 HA THR A 37 -0.993 6.140 3.587 1.00 0.12 H new ATOM 0 HB THR A 37 -3.123 8.179 2.821 1.00 0.13 H new ATOM 0 HG1 THR A 37 -1.814 9.674 4.072 1.00 0.16 H new ATOM 0 HG21 THR A 37 -3.421 8.366 5.255 1.00 0.14 H new ATOM 0 HG22 THR A 37 -3.690 6.702 4.687 1.00 0.14 H new ATOM 0 HG23 THR A 37 -2.166 7.129 5.500 1.00 0.14 H new ATOM 556 N VAL A 38 -2.560 4.366 2.799 1.00 0.12 N ATOM 557 CA VAL A 38 -3.486 3.339 2.357 1.00 0.12 C ATOM 558 C VAL A 38 -4.757 3.362 3.190 1.00 0.13 C ATOM 559 O VAL A 38 -4.718 3.500 4.411 1.00 0.16 O ATOM 560 CB VAL A 38 -2.872 1.930 2.412 1.00 0.15 C ATOM 561 CG1 VAL A 38 -3.670 0.979 1.530 1.00 0.15 C ATOM 562 CG2 VAL A 38 -1.412 1.960 1.992 1.00 0.16 C ATOM 0 H VAL A 38 -1.799 4.032 3.391 1.00 0.12 H new ATOM 0 HA VAL A 38 -3.721 3.566 1.317 1.00 0.12 H new ATOM 0 HB VAL A 38 -2.915 1.571 3.440 1.00 0.15 H new ATOM 0 HG11 VAL A 38 -3.228 -0.016 1.575 1.00 0.15 H new ATOM 0 HG12 VAL A 38 -4.701 0.935 1.882 1.00 0.15 H new ATOM 0 HG13 VAL A 38 -3.653 1.337 0.501 1.00 0.15 H new ATOM 0 HG21 VAL A 38 -0.999 0.952 2.039 1.00 0.16 H new ATOM 0 HG22 VAL A 38 -1.334 2.337 0.972 1.00 0.16 H new ATOM 0 HG23 VAL A 38 -0.854 2.612 2.663 1.00 0.16 H new ATOM 572 N LEU A 39 -5.874 3.230 2.506 1.00 0.15 N ATOM 573 CA LEU A 39 -7.186 3.282 3.116 1.00 0.15 C ATOM 574 C LEU A 39 -7.949 2.006 2.798 1.00 0.17 C ATOM 575 O LEU A 39 -8.498 1.859 1.706 1.00 0.27 O ATOM 576 CB LEU A 39 -7.951 4.490 2.568 1.00 0.16 C ATOM 577 CG LEU A 39 -7.238 5.833 2.729 1.00 0.16 C ATOM 578 CD1 LEU A 39 -7.110 6.524 1.379 1.00 0.20 C ATOM 579 CD2 LEU A 39 -7.983 6.724 3.708 1.00 0.27 C ATOM 0 H LEU A 39 -5.897 3.082 1.497 1.00 0.15 H new ATOM 0 HA LEU A 39 -7.082 3.376 4.197 1.00 0.15 H new ATOM 0 HB2 LEU A 39 -8.149 4.326 1.509 1.00 0.16 H new ATOM 0 HB3 LEU A 39 -8.918 4.547 3.068 1.00 0.16 H new ATOM 0 HG LEU A 39 -6.240 5.647 3.127 1.00 0.16 H new ATOM 0 HD11 LEU A 39 -6.601 7.479 1.506 1.00 0.20 H new ATOM 0 HD12 LEU A 39 -6.535 5.894 0.701 1.00 0.20 H new ATOM 0 HD13 LEU A 39 -8.103 6.695 0.962 1.00 0.20 H new ATOM 0 HD21 LEU A 39 -7.458 7.674 3.807 1.00 0.27 H new ATOM 0 HD22 LEU A 39 -8.993 6.904 3.340 1.00 0.27 H new ATOM 0 HD23 LEU A 39 -8.033 6.234 4.680 1.00 0.27 H new ATOM 591 N THR A 40 -7.971 1.075 3.729 1.00 0.14 N ATOM 592 CA THR A 40 -8.684 -0.170 3.511 1.00 0.16 C ATOM 593 C THR A 40 -10.025 -0.136 4.221 1.00 0.18 C ATOM 594 O THR A 40 -10.209 0.589 5.199 1.00 0.22 O ATOM 595 CB THR A 40 -7.876 -1.400 3.978 1.00 0.20 C ATOM 596 OG1 THR A 40 -7.585 -1.317 5.376 1.00 0.23 O ATOM 597 CG2 THR A 40 -6.577 -1.520 3.197 1.00 0.22 C ATOM 0 H THR A 40 -7.509 1.153 4.635 1.00 0.14 H new ATOM 0 HA THR A 40 -8.837 -0.268 2.436 1.00 0.16 H new ATOM 0 HB THR A 40 -8.486 -2.285 3.794 1.00 0.20 H new ATOM 0 HG1 THR A 40 -7.006 -2.064 5.634 1.00 0.23 H new ATOM 0 HG21 THR A 40 -6.024 -2.393 3.543 1.00 0.22 H new ATOM 0 HG22 THR A 40 -6.799 -1.628 2.135 1.00 0.22 H new ATOM 0 HG23 THR A 40 -5.975 -0.625 3.352 1.00 0.22 H new ATOM 605 N GLY A 41 -10.960 -0.898 3.698 1.00 0.22 N ATOM 606 CA GLY A 41 -12.272 -0.989 4.290 1.00 0.27 C ATOM 607 C GLY A 41 -12.571 -2.389 4.769 1.00 0.43 C ATOM 608 O GLY A 41 -11.651 -3.145 5.086 1.00 0.90 O ATOM 0 H GLY A 41 -10.833 -1.465 2.860 1.00 0.22 H new ATOM 0 HA2 GLY A 41 -12.343 -0.295 5.127 1.00 0.27 H new ATOM 0 HA3 GLY A 41 -13.023 -0.686 3.560 1.00 0.27 H new ATOM 637 N SER A 45 -7.590 -6.366 2.504 1.00 0.22 N ATOM 638 CA SER A 45 -6.316 -7.041 2.708 1.00 0.25 C ATOM 639 C SER A 45 -5.418 -6.777 1.512 1.00 0.27 C ATOM 640 O SER A 45 -5.868 -6.847 0.380 1.00 0.49 O ATOM 641 CB SER A 45 -6.525 -8.545 2.872 1.00 0.30 C ATOM 642 OG SER A 45 -7.420 -8.828 3.939 1.00 0.85 O ATOM 0 HA SER A 45 -5.851 -6.657 3.616 1.00 0.25 H new ATOM 0 HB2 SER A 45 -6.917 -8.963 1.945 1.00 0.30 H new ATOM 0 HB3 SER A 45 -5.567 -9.029 3.060 1.00 0.30 H new ATOM 0 HG SER A 45 -8.095 -8.120 3.997 1.00 0.85 H new ATOM 648 N VAL A 46 -4.165 -6.445 1.749 1.00 0.15 N ATOM 649 CA VAL A 46 -3.264 -6.112 0.648 1.00 0.13 C ATOM 650 C VAL A 46 -1.849 -6.570 0.947 1.00 0.14 C ATOM 651 O VAL A 46 -1.327 -6.319 2.027 1.00 0.25 O ATOM 652 CB VAL A 46 -3.224 -4.596 0.365 1.00 0.16 C ATOM 653 CG1 VAL A 46 -2.492 -4.307 -0.934 1.00 0.21 C ATOM 654 CG2 VAL A 46 -4.609 -3.979 0.354 1.00 0.21 C ATOM 0 H VAL A 46 -3.746 -6.397 2.678 1.00 0.15 H new ATOM 0 HA VAL A 46 -3.655 -6.629 -0.228 1.00 0.13 H new ATOM 0 HB VAL A 46 -2.673 -4.132 1.183 1.00 0.16 H new ATOM 0 HG11 VAL A 46 -2.477 -3.232 -1.112 1.00 0.21 H new ATOM 0 HG12 VAL A 46 -1.469 -4.678 -0.866 1.00 0.21 H new ATOM 0 HG13 VAL A 46 -3.004 -4.804 -1.758 1.00 0.21 H new ATOM 0 HG21 VAL A 46 -4.530 -2.911 0.151 1.00 0.21 H new ATOM 0 HG22 VAL A 46 -5.212 -4.452 -0.421 1.00 0.21 H new ATOM 0 HG23 VAL A 46 -5.082 -4.130 1.324 1.00 0.21 H new ATOM 664 N THR A 47 -1.236 -7.234 -0.015 1.00 0.14 N ATOM 665 CA THR A 47 0.154 -7.622 0.085 1.00 0.14 C ATOM 666 C THR A 47 1.001 -6.754 -0.828 1.00 0.12 C ATOM 667 O THR A 47 0.961 -6.890 -2.057 1.00 0.12 O ATOM 668 CB THR A 47 0.357 -9.096 -0.290 1.00 0.16 C ATOM 669 OG1 THR A 47 -0.395 -9.934 0.598 1.00 0.19 O ATOM 670 CG2 THR A 47 1.830 -9.475 -0.243 1.00 0.17 C ATOM 0 H THR A 47 -1.688 -7.518 -0.884 1.00 0.14 H new ATOM 0 HA THR A 47 0.461 -7.485 1.122 1.00 0.14 H new ATOM 0 HB THR A 47 0.002 -9.241 -1.310 1.00 0.16 H new ATOM 0 HG1 THR A 47 -0.340 -10.864 0.295 1.00 0.19 H new ATOM 0 HG21 THR A 47 1.944 -10.525 -0.513 1.00 0.17 H new ATOM 0 HG22 THR A 47 2.387 -8.857 -0.946 1.00 0.17 H new ATOM 0 HG23 THR A 47 2.215 -9.316 0.764 1.00 0.17 H new ATOM 678 N ILE A 48 1.735 -5.840 -0.227 1.00 0.10 N ATOM 679 CA ILE A 48 2.627 -4.979 -0.967 1.00 0.10 C ATOM 680 C ILE A 48 4.031 -5.539 -0.939 1.00 0.10 C ATOM 681 O ILE A 48 4.732 -5.457 0.070 1.00 0.13 O ATOM 682 CB ILE A 48 2.614 -3.551 -0.401 1.00 0.11 C ATOM 683 CG1 ILE A 48 1.205 -2.983 -0.537 1.00 0.12 C ATOM 684 CG2 ILE A 48 3.629 -2.672 -1.129 1.00 0.13 C ATOM 685 CD1 ILE A 48 0.929 -1.812 0.370 1.00 0.15 C ATOM 0 H ILE A 48 1.729 -5.676 0.780 1.00 0.10 H new ATOM 0 HA ILE A 48 2.280 -4.936 -1.999 1.00 0.10 H new ATOM 0 HB ILE A 48 2.897 -3.572 0.652 1.00 0.11 H new ATOM 0 HG12 ILE A 48 1.046 -2.675 -1.570 1.00 0.12 H new ATOM 0 HG13 ILE A 48 0.484 -3.772 -0.325 1.00 0.12 H new ATOM 0 HG21 ILE A 48 3.603 -1.665 -0.712 1.00 0.13 H new ATOM 0 HG22 ILE A 48 4.628 -3.091 -1.005 1.00 0.13 H new ATOM 0 HG23 ILE A 48 3.381 -2.632 -2.190 1.00 0.13 H new ATOM 0 HD11 ILE A 48 -0.092 -1.464 0.215 1.00 0.15 H new ATOM 0 HD12 ILE A 48 1.054 -2.119 1.408 1.00 0.15 H new ATOM 0 HD13 ILE A 48 1.625 -1.005 0.144 1.00 0.15 H new ATOM 697 N ALA A 49 4.417 -6.139 -2.043 1.00 0.09 N ATOM 698 CA ALA A 49 5.753 -6.666 -2.188 1.00 0.10 C ATOM 699 C ALA A 49 6.709 -5.526 -2.494 1.00 0.09 C ATOM 700 O ALA A 49 6.704 -4.979 -3.599 1.00 0.11 O ATOM 701 CB ALA A 49 5.795 -7.720 -3.278 1.00 0.14 C ATOM 0 H ALA A 49 3.819 -6.274 -2.858 1.00 0.09 H new ATOM 0 HA ALA A 49 6.058 -7.144 -1.257 1.00 0.10 H new ATOM 0 HB1 ALA A 49 6.810 -8.105 -3.373 1.00 0.14 H new ATOM 0 HB2 ALA A 49 5.119 -8.536 -3.021 1.00 0.14 H new ATOM 0 HB3 ALA A 49 5.486 -7.277 -4.225 1.00 0.14 H new ATOM 707 N PHE A 50 7.504 -5.153 -1.508 1.00 0.09 N ATOM 708 CA PHE A 50 8.424 -4.046 -1.654 1.00 0.10 C ATOM 709 C PHE A 50 9.570 -4.413 -2.574 1.00 0.12 C ATOM 710 O PHE A 50 10.016 -5.562 -2.624 1.00 0.16 O ATOM 711 CB PHE A 50 8.939 -3.590 -0.292 1.00 0.11 C ATOM 712 CG PHE A 50 7.910 -2.816 0.476 1.00 0.13 C ATOM 713 CD1 PHE A 50 7.216 -3.396 1.525 1.00 0.27 C ATOM 714 CD2 PHE A 50 7.620 -1.506 0.128 1.00 0.22 C ATOM 715 CE1 PHE A 50 6.257 -2.679 2.212 1.00 0.32 C ATOM 716 CE2 PHE A 50 6.665 -0.788 0.811 1.00 0.28 C ATOM 717 CZ PHE A 50 5.981 -1.377 1.853 1.00 0.28 C ATOM 0 H PHE A 50 7.529 -5.605 -0.594 1.00 0.09 H new ATOM 0 HA PHE A 50 7.886 -3.214 -2.108 1.00 0.10 H new ATOM 0 HB2 PHE A 50 9.244 -4.461 0.289 1.00 0.11 H new ATOM 0 HB3 PHE A 50 9.827 -2.972 -0.430 1.00 0.11 H new ATOM 0 HD1 PHE A 50 7.427 -4.417 1.808 1.00 0.27 H new ATOM 0 HD2 PHE A 50 8.151 -1.042 -0.690 1.00 0.22 H new ATOM 0 HE1 PHE A 50 5.723 -3.138 3.031 1.00 0.32 H new ATOM 0 HE2 PHE A 50 6.452 0.233 0.532 1.00 0.28 H new ATOM 0 HZ PHE A 50 5.228 -0.818 2.389 1.00 0.28 H new ATOM 727 N VAL A 51 10.033 -3.414 -3.298 1.00 0.11 N ATOM 728 CA VAL A 51 10.980 -3.605 -4.375 1.00 0.14 C ATOM 729 C VAL A 51 12.370 -3.969 -3.843 1.00 0.16 C ATOM 730 O VAL A 51 13.238 -4.411 -4.598 1.00 0.25 O ATOM 731 CB VAL A 51 11.038 -2.330 -5.250 1.00 0.15 C ATOM 732 CG1 VAL A 51 11.816 -1.219 -4.571 1.00 0.16 C ATOM 733 CG2 VAL A 51 11.598 -2.635 -6.620 1.00 0.19 C ATOM 0 H VAL A 51 9.760 -2.442 -3.154 1.00 0.11 H new ATOM 0 HA VAL A 51 10.642 -4.441 -4.987 1.00 0.14 H new ATOM 0 HB VAL A 51 10.015 -1.975 -5.379 1.00 0.15 H new ATOM 0 HG11 VAL A 51 11.834 -0.341 -5.216 1.00 0.16 H new ATOM 0 HG12 VAL A 51 11.337 -0.965 -3.626 1.00 0.16 H new ATOM 0 HG13 VAL A 51 12.837 -1.552 -4.382 1.00 0.16 H new ATOM 0 HG21 VAL A 51 11.627 -1.721 -7.213 1.00 0.19 H new ATOM 0 HG22 VAL A 51 12.607 -3.035 -6.520 1.00 0.19 H new ATOM 0 HG23 VAL A 51 10.964 -3.370 -7.117 1.00 0.19 H new ATOM 743 N ASP A 52 12.563 -3.804 -2.536 1.00 0.17 N ATOM 744 CA ASP A 52 13.833 -4.145 -1.899 1.00 0.21 C ATOM 745 C ASP A 52 13.932 -5.647 -1.663 1.00 0.24 C ATOM 746 O ASP A 52 15.025 -6.195 -1.524 1.00 0.33 O ATOM 747 CB ASP A 52 13.985 -3.409 -0.563 1.00 0.28 C ATOM 748 CG ASP A 52 15.407 -3.437 -0.040 1.00 0.56 C ATOM 749 OD1 ASP A 52 15.648 -4.075 1.008 1.00 0.75 O ATOM 750 OD2 ASP A 52 16.296 -2.834 -0.676 1.00 0.72 O ATOM 0 H ASP A 52 11.857 -3.437 -1.898 1.00 0.17 H new ATOM 0 HA ASP A 52 14.634 -3.836 -2.570 1.00 0.21 H new ATOM 0 HB2 ASP A 52 13.667 -2.374 -0.685 1.00 0.28 H new ATOM 0 HB3 ASP A 52 13.322 -3.861 0.174 1.00 0.28 H new ATOM 755 N GLY A 53 12.784 -6.316 -1.640 1.00 0.21 N ATOM 756 CA GLY A 53 12.770 -7.745 -1.403 1.00 0.26 C ATOM 757 C GLY A 53 11.846 -8.141 -0.270 1.00 0.24 C ATOM 758 O GLY A 53 11.604 -9.326 -0.045 1.00 0.27 O ATOM 0 H GLY A 53 11.866 -5.894 -1.781 1.00 0.21 H new ATOM 0 HA2 GLY A 53 12.461 -8.257 -2.314 1.00 0.26 H new ATOM 0 HA3 GLY A 53 13.782 -8.081 -1.176 1.00 0.26 H new ATOM 762 N THR A 54 11.335 -7.152 0.453 1.00 0.22 N ATOM 763 CA THR A 54 10.412 -7.405 1.547 1.00 0.22 C ATOM 764 C THR A 54 8.967 -7.394 1.054 1.00 0.19 C ATOM 765 O THR A 54 8.707 -7.118 -0.117 1.00 0.25 O ATOM 766 CB THR A 54 10.586 -6.358 2.667 1.00 0.26 C ATOM 767 OG1 THR A 54 10.642 -5.040 2.106 1.00 0.29 O ATOM 768 CG2 THR A 54 11.850 -6.624 3.467 1.00 0.36 C ATOM 0 H THR A 54 11.546 -6.166 0.299 1.00 0.22 H new ATOM 0 HA THR A 54 10.640 -8.392 1.949 1.00 0.22 H new ATOM 0 HB THR A 54 9.728 -6.432 3.335 1.00 0.26 H new ATOM 0 HG1 THR A 54 10.751 -4.383 2.825 1.00 0.29 H new ATOM 0 HG21 THR A 54 11.950 -5.872 4.250 1.00 0.36 H new ATOM 0 HG22 THR A 54 11.793 -7.614 3.919 1.00 0.36 H new ATOM 0 HG23 THR A 54 12.716 -6.577 2.806 1.00 0.36 H new ATOM 776 N ASP A 55 8.031 -7.707 1.940 1.00 0.21 N ATOM 777 CA ASP A 55 6.614 -7.666 1.606 1.00 0.19 C ATOM 778 C ASP A 55 5.801 -7.378 2.856 1.00 0.25 C ATOM 779 O ASP A 55 6.197 -7.746 3.963 1.00 0.44 O ATOM 780 CB ASP A 55 6.145 -8.980 0.960 1.00 0.24 C ATOM 781 CG ASP A 55 6.142 -10.154 1.923 1.00 0.80 C ATOM 782 OD1 ASP A 55 5.080 -10.450 2.513 1.00 1.51 O ATOM 783 OD2 ASP A 55 7.200 -10.799 2.088 1.00 0.80 O ATOM 0 H ASP A 55 8.229 -7.993 2.899 1.00 0.21 H new ATOM 0 HA ASP A 55 6.461 -6.869 0.879 1.00 0.19 H new ATOM 0 HB2 ASP A 55 5.140 -8.843 0.562 1.00 0.24 H new ATOM 0 HB3 ASP A 55 6.793 -9.213 0.115 1.00 0.24 H new ATOM 788 N VAL A 56 4.683 -6.698 2.683 1.00 0.16 N ATOM 789 CA VAL A 56 3.821 -6.353 3.793 1.00 0.21 C ATOM 790 C VAL A 56 2.389 -6.744 3.519 1.00 0.22 C ATOM 791 O VAL A 56 2.014 -7.017 2.380 1.00 0.30 O ATOM 792 CB VAL A 56 3.864 -4.851 4.083 1.00 0.27 C ATOM 793 CG1 VAL A 56 5.162 -4.473 4.759 1.00 1.39 C ATOM 794 CG2 VAL A 56 3.623 -4.067 2.813 1.00 1.29 C ATOM 0 H VAL A 56 4.350 -6.372 1.775 1.00 0.16 H new ATOM 0 HA VAL A 56 4.191 -6.904 4.657 1.00 0.21 H new ATOM 0 HB VAL A 56 3.063 -4.597 4.778 1.00 0.27 H new ATOM 0 HG11 VAL A 56 5.171 -3.401 4.956 1.00 1.39 H new ATOM 0 HG12 VAL A 56 5.254 -5.015 5.700 1.00 1.39 H new ATOM 0 HG13 VAL A 56 5.999 -4.730 4.109 1.00 1.39 H new ATOM 0 HG21 VAL A 56 3.656 -3.000 3.032 1.00 1.29 H new ATOM 0 HG22 VAL A 56 4.394 -4.311 2.083 1.00 1.29 H new ATOM 0 HG23 VAL A 56 2.645 -4.324 2.407 1.00 1.29 H new ATOM 804 N VAL A 57 1.595 -6.743 4.568 1.00 0.17 N ATOM 805 CA VAL A 57 0.186 -7.054 4.447 1.00 0.20 C ATOM 806 C VAL A 57 -0.648 -6.066 5.254 1.00 0.21 C ATOM 807 O VAL A 57 -0.376 -5.804 6.430 1.00 0.30 O ATOM 808 CB VAL A 57 -0.130 -8.508 4.869 1.00 0.28 C ATOM 809 CG1 VAL A 57 0.192 -8.746 6.335 1.00 0.81 C ATOM 810 CG2 VAL A 57 -1.586 -8.852 4.565 1.00 0.78 C ATOM 0 H VAL A 57 1.902 -6.530 5.517 1.00 0.17 H new ATOM 0 HA VAL A 57 -0.078 -6.962 3.393 1.00 0.20 H new ATOM 0 HB VAL A 57 0.508 -9.171 4.284 1.00 0.28 H new ATOM 0 HG11 VAL A 57 -0.043 -9.778 6.596 1.00 0.81 H new ATOM 0 HG12 VAL A 57 1.252 -8.559 6.510 1.00 0.81 H new ATOM 0 HG13 VAL A 57 -0.402 -8.072 6.952 1.00 0.81 H new ATOM 0 HG21 VAL A 57 -1.788 -9.879 4.869 1.00 0.78 H new ATOM 0 HG22 VAL A 57 -2.242 -8.175 5.113 1.00 0.78 H new ATOM 0 HG23 VAL A 57 -1.769 -8.748 3.496 1.00 0.78 H new ATOM 820 N ILE A 58 -1.637 -5.491 4.596 1.00 0.18 N ATOM 821 CA ILE A 58 -2.505 -4.510 5.214 1.00 0.22 C ATOM 822 C ILE A 58 -3.823 -5.158 5.610 1.00 0.29 C ATOM 823 O ILE A 58 -4.356 -5.990 4.873 1.00 0.32 O ATOM 824 CB ILE A 58 -2.783 -3.337 4.254 1.00 0.22 C ATOM 825 CG1 ILE A 58 -1.473 -2.841 3.637 1.00 0.20 C ATOM 826 CG2 ILE A 58 -3.487 -2.205 4.993 1.00 0.29 C ATOM 827 CD1 ILE A 58 -1.652 -1.665 2.711 1.00 0.25 C ATOM 0 H ILE A 58 -1.860 -5.691 3.621 1.00 0.18 H new ATOM 0 HA ILE A 58 -2.002 -4.125 6.101 1.00 0.22 H new ATOM 0 HB ILE A 58 -3.436 -3.684 3.453 1.00 0.22 H new ATOM 0 HG12 ILE A 58 -0.787 -2.563 4.437 1.00 0.20 H new ATOM 0 HG13 ILE A 58 -1.007 -3.659 3.087 1.00 0.20 H new ATOM 0 HG21 ILE A 58 -3.677 -1.383 4.303 1.00 0.29 H new ATOM 0 HG22 ILE A 58 -4.433 -2.567 5.396 1.00 0.29 H new ATOM 0 HG23 ILE A 58 -2.855 -1.855 5.809 1.00 0.29 H new ATOM 0 HD11 ILE A 58 -0.683 -1.367 2.310 1.00 0.25 H new ATOM 0 HD12 ILE A 58 -2.313 -1.945 1.891 1.00 0.25 H new ATOM 0 HD13 ILE A 58 -2.089 -0.832 3.261 1.00 0.25 H new ATOM 839 N GLY A 59 -4.328 -4.790 6.778 1.00 0.35 N ATOM 840 CA GLY A 59 -5.595 -5.316 7.235 1.00 0.43 C ATOM 841 C GLY A 59 -6.766 -4.518 6.699 1.00 0.50 C ATOM 842 O GLY A 59 -6.636 -3.803 5.704 1.00 1.02 O ATOM 0 H GLY A 59 -3.880 -4.134 7.418 1.00 0.35 H new ATOM 0 HA2 GLY A 59 -5.691 -6.356 6.921 1.00 0.43 H new ATOM 0 HA3 GLY A 59 -5.619 -5.308 8.325 1.00 0.43 H new ATOM 846 N GLY A 60 -7.895 -4.601 7.376 1.00 0.35 N ATOM 847 CA GLY A 60 -9.108 -4.002 6.874 1.00 0.36 C ATOM 848 C GLY A 60 -9.577 -2.874 7.755 1.00 0.33 C ATOM 849 O GLY A 60 -9.353 -2.899 8.968 1.00 0.40 O ATOM 0 H GLY A 60 -7.994 -5.077 8.273 1.00 0.35 H new ATOM 0 HA2 GLY A 60 -8.939 -3.629 5.864 1.00 0.36 H new ATOM 0 HA3 GLY A 60 -9.888 -4.760 6.807 1.00 0.36 H new ATOM 853 N ASP A 61 -10.221 -1.889 7.143 1.00 0.28 N ATOM 854 CA ASP A 61 -10.636 -0.675 7.845 1.00 0.31 C ATOM 855 C ASP A 61 -9.415 -0.006 8.487 1.00 0.29 C ATOM 856 O ASP A 61 -9.509 0.686 9.500 1.00 0.43 O ATOM 857 CB ASP A 61 -11.719 -0.994 8.885 1.00 0.41 C ATOM 858 CG ASP A 61 -12.305 0.242 9.546 1.00 0.87 C ATOM 859 OD1 ASP A 61 -12.146 0.402 10.775 1.00 0.96 O ATOM 860 OD2 ASP A 61 -12.932 1.061 8.841 1.00 1.26 O ATOM 0 H ASP A 61 -10.470 -1.905 6.154 1.00 0.28 H new ATOM 0 HA ASP A 61 -11.071 0.023 7.130 1.00 0.31 H new ATOM 0 HB2 ASP A 61 -12.521 -1.554 8.403 1.00 0.41 H new ATOM 0 HB3 ASP A 61 -11.295 -1.641 9.653 1.00 0.41 H new ATOM 865 N SER A 62 -8.256 -0.237 7.882 1.00 0.22 N ATOM 866 CA SER A 62 -7.014 0.327 8.377 1.00 0.26 C ATOM 867 C SER A 62 -6.558 1.480 7.490 1.00 0.22 C ATOM 868 O SER A 62 -6.956 1.577 6.324 1.00 0.23 O ATOM 869 CB SER A 62 -5.926 -0.742 8.436 1.00 0.32 C ATOM 870 OG SER A 62 -4.817 -0.309 9.201 1.00 1.19 O ATOM 0 H SER A 62 -8.154 -0.813 7.046 1.00 0.22 H new ATOM 0 HA SER A 62 -7.192 0.706 9.384 1.00 0.26 H new ATOM 0 HB2 SER A 62 -6.334 -1.655 8.869 1.00 0.32 H new ATOM 0 HB3 SER A 62 -5.599 -0.987 7.425 1.00 0.32 H new ATOM 0 HG SER A 62 -4.138 -1.015 9.222 1.00 1.19 H new ATOM 876 N ILE A 63 -5.737 2.351 8.052 1.00 0.20 N ATOM 877 CA ILE A 63 -5.221 3.509 7.343 1.00 0.19 C ATOM 878 C ILE A 63 -3.781 3.751 7.763 1.00 0.24 C ATOM 879 O ILE A 63 -3.519 4.205 8.878 1.00 0.38 O ATOM 880 CB ILE A 63 -6.065 4.781 7.600 1.00 0.19 C ATOM 881 CG1 ILE A 63 -7.498 4.572 7.109 1.00 0.19 C ATOM 882 CG2 ILE A 63 -5.441 5.987 6.910 1.00 0.24 C ATOM 883 CD1 ILE A 63 -8.427 5.724 7.415 1.00 0.25 C ATOM 0 H ILE A 63 -5.409 2.275 9.015 1.00 0.20 H new ATOM 0 HA ILE A 63 -5.275 3.298 6.275 1.00 0.19 H new ATOM 0 HB ILE A 63 -6.085 4.971 8.673 1.00 0.19 H new ATOM 0 HG12 ILE A 63 -7.482 4.408 6.031 1.00 0.19 H new ATOM 0 HG13 ILE A 63 -7.898 3.666 7.563 1.00 0.19 H new ATOM 0 HG21 ILE A 63 -6.049 6.871 7.102 1.00 0.24 H new ATOM 0 HG22 ILE A 63 -4.435 6.147 7.297 1.00 0.24 H new ATOM 0 HG23 ILE A 63 -5.392 5.807 5.836 1.00 0.24 H new ATOM 0 HD11 ILE A 63 -9.423 5.499 7.035 1.00 0.25 H new ATOM 0 HD12 ILE A 63 -8.476 5.876 8.493 1.00 0.25 H new ATOM 0 HD13 ILE A 63 -8.053 6.630 6.938 1.00 0.25 H new ATOM 895 N VAL A 64 -2.852 3.431 6.884 1.00 0.15 N ATOM 896 CA VAL A 64 -1.442 3.524 7.211 1.00 0.18 C ATOM 897 C VAL A 64 -0.666 4.211 6.110 1.00 0.15 C ATOM 898 O VAL A 64 -0.987 4.078 4.930 1.00 0.13 O ATOM 899 CB VAL A 64 -0.821 2.142 7.479 1.00 0.23 C ATOM 900 CG1 VAL A 64 -1.033 1.745 8.925 1.00 0.98 C ATOM 901 CG2 VAL A 64 -1.398 1.091 6.538 1.00 1.00 C ATOM 0 H VAL A 64 -3.048 3.104 5.938 1.00 0.15 H new ATOM 0 HA VAL A 64 -1.377 4.118 8.123 1.00 0.18 H new ATOM 0 HB VAL A 64 0.251 2.204 7.289 1.00 0.23 H new ATOM 0 HG11 VAL A 64 -0.589 0.765 9.102 1.00 0.98 H new ATOM 0 HG12 VAL A 64 -0.562 2.480 9.577 1.00 0.98 H new ATOM 0 HG13 VAL A 64 -2.101 1.703 9.138 1.00 0.98 H new ATOM 0 HG21 VAL A 64 -0.942 0.124 6.749 1.00 1.00 H new ATOM 0 HG22 VAL A 64 -2.476 1.024 6.685 1.00 1.00 H new ATOM 0 HG23 VAL A 64 -1.190 1.373 5.506 1.00 1.00 H new ATOM 911 N GLU A 65 0.355 4.946 6.501 1.00 0.18 N ATOM 912 CA GLU A 65 1.165 5.670 5.542 1.00 0.16 C ATOM 913 C GLU A 65 2.442 4.903 5.243 1.00 0.13 C ATOM 914 O GLU A 65 3.131 4.444 6.157 1.00 0.15 O ATOM 915 CB GLU A 65 1.486 7.076 6.047 1.00 0.22 C ATOM 916 CG GLU A 65 2.228 7.923 5.027 1.00 0.33 C ATOM 917 CD GLU A 65 2.425 9.350 5.482 1.00 0.38 C ATOM 918 OE1 GLU A 65 3.516 9.668 5.994 1.00 0.67 O ATOM 919 OE2 GLU A 65 1.484 10.155 5.350 1.00 0.45 O ATOM 0 H GLU A 65 0.643 5.058 7.473 1.00 0.18 H new ATOM 0 HA GLU A 65 0.594 5.768 4.619 1.00 0.16 H new ATOM 0 HB2 GLU A 65 0.558 7.578 6.320 1.00 0.22 H new ATOM 0 HB3 GLU A 65 2.087 7.001 6.954 1.00 0.22 H new ATOM 0 HG2 GLU A 65 3.200 7.473 4.827 1.00 0.33 H new ATOM 0 HG3 GLU A 65 1.675 7.919 4.088 1.00 0.33 H new ATOM 926 N MET A 66 2.732 4.759 3.959 1.00 0.12 N ATOM 927 CA MET A 66 3.906 4.024 3.501 1.00 0.14 C ATOM 928 C MET A 66 5.179 4.774 3.875 1.00 0.13 C ATOM 929 O MET A 66 5.681 5.593 3.107 1.00 0.17 O ATOM 930 CB MET A 66 3.842 3.808 1.982 1.00 0.19 C ATOM 931 CG MET A 66 2.508 3.255 1.498 1.00 0.30 C ATOM 932 SD MET A 66 1.860 1.942 2.553 1.00 0.88 S ATOM 933 CE MET A 66 2.897 0.569 2.083 1.00 0.31 C ATOM 0 H MET A 66 2.164 5.146 3.206 1.00 0.12 H new ATOM 0 HA MET A 66 3.919 3.050 3.990 1.00 0.14 H new ATOM 0 HB2 MET A 66 4.036 4.756 1.481 1.00 0.19 H new ATOM 0 HB3 MET A 66 4.637 3.123 1.687 1.00 0.19 H new ATOM 0 HG2 MET A 66 1.781 4.066 1.450 1.00 0.30 H new ATOM 0 HG3 MET A 66 2.626 2.873 0.484 1.00 0.30 H new ATOM 0 HE1 MET A 66 2.858 -0.198 2.857 1.00 0.31 H new ATOM 0 HE2 MET A 66 2.543 0.152 1.140 1.00 0.31 H new ATOM 0 HE3 MET A 66 3.925 0.913 1.965 1.00 0.31 H new ATOM 943 N THR A 67 5.687 4.484 5.062 1.00 0.13 N ATOM 944 CA THR A 67 6.835 5.180 5.605 1.00 0.14 C ATOM 945 C THR A 67 8.015 4.231 5.796 1.00 0.15 C ATOM 946 O THR A 67 8.003 3.108 5.291 1.00 0.16 O ATOM 947 CB THR A 67 6.470 5.822 6.955 1.00 0.19 C ATOM 948 OG1 THR A 67 5.805 4.855 7.781 1.00 0.29 O ATOM 949 CG2 THR A 67 5.568 7.032 6.755 1.00 0.29 C ATOM 0 H THR A 67 5.313 3.759 5.674 1.00 0.13 H new ATOM 0 HA THR A 67 7.125 5.955 4.895 1.00 0.14 H new ATOM 0 HB THR A 67 7.388 6.154 7.441 1.00 0.19 H new ATOM 0 HG1 THR A 67 4.894 4.713 7.450 1.00 0.29 H new ATOM 0 HG21 THR A 67 5.324 7.468 7.724 1.00 0.29 H new ATOM 0 HG22 THR A 67 6.083 7.773 6.143 1.00 0.29 H new ATOM 0 HG23 THR A 67 4.650 6.723 6.255 1.00 0.29 H new ATOM 957 N ASP A 68 9.026 4.683 6.527 1.00 0.18 N ATOM 958 CA ASP A 68 10.213 3.874 6.801 1.00 0.23 C ATOM 959 C ASP A 68 9.847 2.644 7.624 1.00 0.25 C ATOM 960 O ASP A 68 10.366 1.552 7.398 1.00 0.34 O ATOM 961 CB ASP A 68 11.263 4.711 7.536 1.00 0.32 C ATOM 962 CG ASP A 68 12.493 3.910 7.921 1.00 1.10 C ATOM 963 OD1 ASP A 68 13.403 3.758 7.072 1.00 2.13 O ATOM 964 OD2 ASP A 68 12.559 3.434 9.076 1.00 0.96 O ATOM 0 H ASP A 68 9.050 5.613 6.945 1.00 0.18 H new ATOM 0 HA ASP A 68 10.630 3.540 5.851 1.00 0.23 H new ATOM 0 HB2 ASP A 68 11.563 5.546 6.903 1.00 0.32 H new ATOM 0 HB3 ASP A 68 10.817 5.137 8.435 1.00 0.32 H new ATOM 969 N GLU A 69 8.926 2.828 8.564 1.00 0.29 N ATOM 970 CA GLU A 69 8.432 1.733 9.395 1.00 0.39 C ATOM 971 C GLU A 69 7.735 0.685 8.541 1.00 0.35 C ATOM 972 O GLU A 69 7.708 -0.501 8.870 1.00 0.49 O ATOM 973 CB GLU A 69 7.466 2.279 10.443 1.00 0.49 C ATOM 974 CG GLU A 69 8.131 3.157 11.487 1.00 0.96 C ATOM 975 CD GLU A 69 7.135 3.966 12.287 1.00 1.71 C ATOM 976 OE1 GLU A 69 7.268 5.208 12.321 1.00 2.51 O ATOM 977 OE2 GLU A 69 6.204 3.372 12.865 1.00 1.93 O ATOM 0 H GLU A 69 8.503 3.733 8.771 1.00 0.29 H new ATOM 0 HA GLU A 69 9.279 1.262 9.894 1.00 0.39 H new ATOM 0 HB2 GLU A 69 6.686 2.853 9.942 1.00 0.49 H new ATOM 0 HB3 GLU A 69 6.976 1.444 10.943 1.00 0.49 H new ATOM 0 HG2 GLU A 69 8.713 2.532 12.164 1.00 0.96 H new ATOM 0 HG3 GLU A 69 8.831 3.833 10.996 1.00 0.96 H new ATOM 984 N ILE A 70 7.182 1.145 7.444 1.00 0.21 N ATOM 985 CA ILE A 70 6.500 0.290 6.496 1.00 0.18 C ATOM 986 C ILE A 70 7.494 -0.387 5.560 1.00 0.18 C ATOM 987 O ILE A 70 7.486 -1.607 5.393 1.00 0.24 O ATOM 988 CB ILE A 70 5.486 1.124 5.691 1.00 0.16 C ATOM 989 CG1 ILE A 70 4.164 1.239 6.446 1.00 0.18 C ATOM 990 CG2 ILE A 70 5.265 0.541 4.317 1.00 0.25 C ATOM 991 CD1 ILE A 70 3.220 0.072 6.222 1.00 0.23 C ATOM 0 H ILE A 70 7.192 2.130 7.180 1.00 0.21 H new ATOM 0 HA ILE A 70 5.972 -0.491 7.043 1.00 0.18 H new ATOM 0 HB ILE A 70 5.901 2.124 5.566 1.00 0.16 H new ATOM 0 HG12 ILE A 70 4.373 1.324 7.512 1.00 0.18 H new ATOM 0 HG13 ILE A 70 3.664 2.160 6.145 1.00 0.18 H new ATOM 0 HG21 ILE A 70 4.544 1.152 3.774 1.00 0.25 H new ATOM 0 HG22 ILE A 70 6.209 0.524 3.773 1.00 0.25 H new ATOM 0 HG23 ILE A 70 4.882 -0.475 4.410 1.00 0.25 H new ATOM 0 HD11 ILE A 70 2.305 0.230 6.792 1.00 0.23 H new ATOM 0 HD12 ILE A 70 2.978 -0.002 5.162 1.00 0.23 H new ATOM 0 HD13 ILE A 70 3.698 -0.851 6.551 1.00 0.23 H new ATOM 1003 N TYR A 71 8.353 0.415 4.968 1.00 0.16 N ATOM 1004 CA TYR A 71 9.320 -0.071 4.005 1.00 0.17 C ATOM 1005 C TYR A 71 10.689 -0.172 4.655 1.00 0.27 C ATOM 1006 O TYR A 71 11.510 0.742 4.559 1.00 0.31 O ATOM 1007 CB TYR A 71 9.359 0.858 2.784 1.00 0.15 C ATOM 1008 CG TYR A 71 10.184 0.344 1.625 1.00 0.13 C ATOM 1009 CD1 TYR A 71 10.734 -0.922 1.678 1.00 0.15 C ATOM 1010 CD2 TYR A 71 10.414 1.111 0.491 1.00 0.13 C ATOM 1011 CE1 TYR A 71 11.491 -1.413 0.638 1.00 0.17 C ATOM 1012 CE2 TYR A 71 11.171 0.625 -0.551 1.00 0.14 C ATOM 1013 CZ TYR A 71 11.683 -0.560 -0.523 1.00 0.15 C ATOM 1014 OH TYR A 71 12.460 -1.126 -1.506 1.00 0.21 O ATOM 0 H TYR A 71 8.401 1.419 5.139 1.00 0.16 H new ATOM 0 HA TYR A 71 9.025 -1.065 3.667 1.00 0.17 H new ATOM 0 HB2 TYR A 71 8.339 1.026 2.440 1.00 0.15 H new ATOM 0 HB3 TYR A 71 9.755 1.826 3.093 1.00 0.15 H new ATOM 0 HD1 TYR A 71 10.567 -1.537 2.550 1.00 0.15 H new ATOM 0 HD2 TYR A 71 9.993 2.103 0.425 1.00 0.13 H new ATOM 0 HE1 TYR A 71 11.928 -2.400 0.683 1.00 0.17 H new ATOM 0 HE2 TYR A 71 11.341 1.251 -1.414 1.00 0.14 H new ATOM 0 HH TYR A 71 13.161 -0.495 -1.773 1.00 0.21 H new