USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 336 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 110:sc= 0.768 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 THR OG1 : rot -7:sc= 0.262 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.283 X(o=-0.28,f=0) USER MOD Single : A 14 MET CE :methyl -126:sc= -5.68 (180deg=-11.6!) USER MOD Single : A 25 LYS NZ :NH3+ 165:sc= 1.26 (180deg=1.21) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -8.73! C(o=-8.7!,f=-3.8!) USER MOD Single : A 30 THR OG1 : rot -90:sc= -1.43! USER MOD Single : A 31 ASN : amide:sc= -0.532 K(o=-0.53,f=0) USER MOD Single : A 33 ASN : amide:sc= -11.9! C(o=-12!,f=-6.7!) USER MOD Single : A 39 SER OG : rot 81:sc= 0.973 USER MOD Single : A 43 GLN : amide:sc= 0.124 K(o=0.12,f=-0.84) USER MOD Single : A 44 SER OG : rot 45:sc= 0.434 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.141 -0.444 -1.985 1.00 5.68 N ATOM 2 CA GLY A 1 -13.002 -0.617 -1.058 1.00 4.90 C ATOM 3 C GLY A 1 -13.339 -0.133 0.331 1.00 3.69 C ATOM 4 O GLY A 1 -13.655 1.041 0.522 1.00 3.47 O ATOM 0 H1 GLY A 1 -13.875 -0.787 -2.930 1.00 5.68 H new ATOM 0 H2 GLY A 1 -14.957 -0.987 -1.637 1.00 5.68 H new ATOM 0 H3 GLY A 1 -14.393 0.563 -2.041 1.00 5.68 H new ATOM 0 HA2 GLY A 1 -12.720 -1.669 -1.019 1.00 4.90 H new ATOM 0 HA3 GLY A 1 -12.138 -0.069 -1.435 1.00 4.90 H new ATOM 10 N SER A 2 -13.290 -1.032 1.300 1.00 3.37 N ATOM 11 CA SER A 2 -13.577 -0.679 2.676 1.00 2.65 C ATOM 12 C SER A 2 -12.488 0.244 3.211 1.00 2.25 C ATOM 13 O SER A 2 -12.764 1.361 3.653 1.00 2.83 O ATOM 14 CB SER A 2 -13.685 -1.943 3.534 1.00 3.48 C ATOM 15 OG SER A 2 -14.068 -1.633 4.863 1.00 4.13 O ATOM 0 H SER A 2 -13.053 -2.014 1.156 1.00 3.37 H new ATOM 0 HA SER A 2 -14.531 -0.154 2.719 1.00 2.65 H new ATOM 0 HB2 SER A 2 -14.413 -2.623 3.093 1.00 3.48 H new ATOM 0 HB3 SER A 2 -12.727 -2.463 3.541 1.00 3.48 H new ATOM 0 HG SER A 2 -14.131 -2.459 5.387 1.00 4.13 H new ATOM 21 N ALA A 3 -11.250 -0.230 3.143 1.00 1.83 N ATOM 22 CA ALA A 3 -10.092 0.544 3.564 1.00 1.72 C ATOM 23 C ALA A 3 -8.819 -0.166 3.124 1.00 1.32 C ATOM 24 O ALA A 3 -7.922 -0.414 3.927 1.00 1.36 O ATOM 25 CB ALA A 3 -10.096 0.746 5.075 1.00 2.19 C ATOM 0 H ALA A 3 -11.022 -1.161 2.795 1.00 1.83 H new ATOM 0 HA ALA A 3 -10.135 1.527 3.095 1.00 1.72 H new ATOM 0 HB1 ALA A 3 -9.221 1.327 5.367 1.00 2.19 H new ATOM 0 HB2 ALA A 3 -11.000 1.279 5.368 1.00 2.19 H new ATOM 0 HB3 ALA A 3 -10.069 -0.224 5.572 1.00 2.19 H new ATOM 31 N THR A 4 -8.764 -0.513 1.847 1.00 1.04 N ATOM 32 CA THR A 4 -7.646 -1.267 1.308 1.00 0.68 C ATOM 33 C THR A 4 -6.552 -0.373 0.790 1.00 0.46 C ATOM 34 O THR A 4 -5.419 -0.368 1.255 1.00 0.57 O ATOM 35 CB THR A 4 -8.132 -2.219 0.199 1.00 0.56 C ATOM 36 OG1 THR A 4 -9.125 -1.563 -0.606 1.00 0.85 O ATOM 37 CG2 THR A 4 -8.716 -3.492 0.790 1.00 0.64 C ATOM 0 H THR A 4 -9.485 -0.282 1.163 1.00 1.04 H new ATOM 0 HA THR A 4 -7.223 -1.851 2.125 1.00 0.68 H new ATOM 0 HB THR A 4 -7.275 -2.487 -0.420 1.00 0.56 H new ATOM 0 HG1 THR A 4 -8.756 -1.380 -1.495 1.00 0.85 H new ATOM 0 HG21 THR A 4 -9.051 -4.146 -0.015 1.00 0.64 H new ATOM 0 HG22 THR A 4 -7.954 -4.003 1.379 1.00 0.64 H new ATOM 0 HG23 THR A 4 -9.562 -3.241 1.430 1.00 0.64 H new ATOM 45 N PHE A 5 -6.956 0.389 -0.150 1.00 0.30 N ATOM 46 CA PHE A 5 -6.112 1.310 -0.887 1.00 0.28 C ATOM 47 C PHE A 5 -6.598 2.788 -0.814 1.00 0.40 C ATOM 48 O PHE A 5 -6.698 3.456 -1.840 1.00 0.56 O ATOM 49 CB PHE A 5 -6.307 0.928 -2.301 1.00 0.41 C ATOM 50 CG PHE A 5 -6.335 -0.527 -2.529 1.00 0.38 C ATOM 51 CD1 PHE A 5 -5.396 -1.285 -1.939 1.00 0.29 C ATOM 52 CD2 PHE A 5 -7.312 -1.148 -3.294 1.00 0.49 C ATOM 53 CE1 PHE A 5 -5.389 -2.589 -2.058 1.00 0.29 C ATOM 54 CE2 PHE A 5 -7.297 -2.525 -3.426 1.00 0.51 C ATOM 55 CZ PHE A 5 -6.308 -3.236 -2.780 1.00 0.41 C ATOM 0 H PHE A 5 -7.928 0.406 -0.459 1.00 0.30 H new ATOM 0 HA PHE A 5 -5.098 1.255 -0.490 1.00 0.28 H new ATOM 0 HB2 PHE A 5 -7.242 1.360 -2.658 1.00 0.41 H new ATOM 0 HB3 PHE A 5 -5.506 1.364 -2.898 1.00 0.41 H new ATOM 0 HD1 PHE A 5 -4.627 -0.806 -1.351 1.00 0.29 H new ATOM 0 HD2 PHE A 5 -8.077 -0.562 -3.782 1.00 0.49 H new ATOM 0 HE1 PHE A 5 -4.619 -3.157 -1.558 1.00 0.29 H new ATOM 0 HE2 PHE A 5 -8.043 -3.031 -4.021 1.00 0.51 H new ATOM 0 HZ PHE A 5 -6.276 -4.313 -2.857 1.00 0.41 H new ATOM 65 N PRO A 6 -6.950 3.284 0.362 1.00 0.47 N ATOM 66 CA PRO A 6 -7.321 4.674 0.595 1.00 0.61 C ATOM 67 C PRO A 6 -6.135 5.625 0.581 1.00 0.46 C ATOM 68 O PRO A 6 -5.036 5.288 1.006 1.00 0.48 O ATOM 69 CB PRO A 6 -7.963 4.632 1.967 1.00 0.79 C ATOM 70 CG PRO A 6 -7.377 3.478 2.608 1.00 0.74 C ATOM 71 CD PRO A 6 -7.157 2.490 1.517 1.00 0.64 C ATOM 0 HA PRO A 6 -7.973 5.054 -0.191 1.00 0.61 H new ATOM 0 HB2 PRO A 6 -7.759 5.544 2.528 1.00 0.79 H new ATOM 0 HB3 PRO A 6 -9.047 4.538 1.895 1.00 0.79 H new ATOM 0 HG2 PRO A 6 -6.439 3.736 3.100 1.00 0.74 H new ATOM 0 HG3 PRO A 6 -8.039 3.076 3.375 1.00 0.74 H new ATOM 0 HD2 PRO A 6 -6.295 1.855 1.723 1.00 0.64 H new ATOM 0 HD3 PRO A 6 -8.017 1.831 1.398 1.00 0.64 H new ATOM 79 N GLU A 7 -6.401 6.833 0.103 1.00 0.39 N ATOM 80 CA GLU A 7 -5.386 7.847 -0.132 1.00 0.36 C ATOM 81 C GLU A 7 -4.561 8.144 1.114 1.00 0.32 C ATOM 82 O GLU A 7 -3.383 8.468 1.008 1.00 0.38 O ATOM 83 CB GLU A 7 -6.068 9.118 -0.627 1.00 0.54 C ATOM 84 CG GLU A 7 -6.879 8.906 -1.893 1.00 0.88 C ATOM 85 CD GLU A 7 -8.009 9.904 -2.038 1.00 1.77 C ATOM 86 OE1 GLU A 7 -7.776 11.008 -2.572 1.00 2.36 O ATOM 87 OE2 GLU A 7 -9.141 9.579 -1.622 1.00 2.46 O ATOM 0 H GLU A 7 -7.344 7.139 -0.136 1.00 0.39 H new ATOM 0 HA GLU A 7 -4.693 7.467 -0.883 1.00 0.36 H new ATOM 0 HB2 GLU A 7 -6.722 9.500 0.156 1.00 0.54 H new ATOM 0 HB3 GLU A 7 -5.311 9.881 -0.811 1.00 0.54 H new ATOM 0 HG2 GLU A 7 -6.220 8.981 -2.758 1.00 0.88 H new ATOM 0 HG3 GLU A 7 -7.290 7.896 -1.892 1.00 0.88 H new ATOM 94 N GLN A 8 -5.182 8.051 2.286 1.00 0.40 N ATOM 95 CA GLN A 8 -4.477 8.256 3.552 1.00 0.58 C ATOM 96 C GLN A 8 -3.269 7.339 3.645 1.00 0.56 C ATOM 97 O GLN A 8 -2.133 7.784 3.810 1.00 0.60 O ATOM 98 CB GLN A 8 -5.399 7.962 4.734 1.00 0.78 C ATOM 99 CG GLN A 8 -6.866 8.103 4.408 1.00 1.62 C ATOM 100 CD GLN A 8 -7.721 8.358 5.630 1.00 1.94 C ATOM 101 OE1 GLN A 8 -8.202 7.427 6.272 1.00 2.74 O ATOM 102 NE2 GLN A 8 -7.911 9.624 5.964 1.00 1.96 N ATOM 0 H GLN A 8 -6.174 7.835 2.388 1.00 0.40 H new ATOM 0 HA GLN A 8 -4.154 9.297 3.585 1.00 0.58 H new ATOM 0 HB2 GLN A 8 -5.210 6.948 5.088 1.00 0.78 H new ATOM 0 HB3 GLN A 8 -5.151 8.637 5.553 1.00 0.78 H new ATOM 0 HG2 GLN A 8 -6.998 8.922 3.701 1.00 1.62 H new ATOM 0 HG3 GLN A 8 -7.211 7.196 3.913 1.00 1.62 H new ATOM 0 HE21 GLN A 8 -7.494 10.367 5.404 1.00 1.96 H new ATOM 0 HE22 GLN A 8 -8.475 9.857 6.782 1.00 1.96 H new ATOM 111 N THR A 9 -3.537 6.051 3.531 1.00 0.57 N ATOM 112 CA THR A 9 -2.535 5.036 3.615 1.00 0.61 C ATOM 113 C THR A 9 -1.672 5.038 2.386 1.00 0.45 C ATOM 114 O THR A 9 -0.476 4.778 2.448 1.00 0.45 O ATOM 115 CB THR A 9 -3.176 3.663 3.811 1.00 0.77 C ATOM 116 OG1 THR A 9 -4.159 3.425 2.801 1.00 0.71 O ATOM 117 CG2 THR A 9 -3.820 3.564 5.180 1.00 0.91 C ATOM 0 H THR A 9 -4.477 5.688 3.375 1.00 0.57 H new ATOM 0 HA THR A 9 -1.905 5.251 4.478 1.00 0.61 H new ATOM 0 HB THR A 9 -2.393 2.909 3.734 1.00 0.77 H new ATOM 0 HG1 THR A 9 -4.292 4.241 2.275 1.00 0.71 H new ATOM 0 HG21 THR A 9 -4.271 2.579 5.300 1.00 0.91 H new ATOM 0 HG22 THR A 9 -3.063 3.713 5.950 1.00 0.91 H new ATOM 0 HG23 THR A 9 -4.590 4.329 5.276 1.00 0.91 H new ATOM 125 N ILE A 10 -2.300 5.353 1.282 1.00 0.35 N ATOM 126 CA ILE A 10 -1.622 5.466 0.018 1.00 0.29 C ATOM 127 C ILE A 10 -0.480 6.427 0.150 1.00 0.19 C ATOM 128 O ILE A 10 0.658 6.074 -0.048 1.00 0.20 O ATOM 129 CB ILE A 10 -2.572 5.966 -1.072 1.00 0.37 C ATOM 130 CG1 ILE A 10 -3.473 4.841 -1.529 1.00 0.56 C ATOM 131 CG2 ILE A 10 -1.805 6.528 -2.248 1.00 0.57 C ATOM 132 CD1 ILE A 10 -4.484 5.295 -2.531 1.00 0.94 C ATOM 0 H ILE A 10 -3.302 5.539 1.236 1.00 0.35 H new ATOM 0 HA ILE A 10 -1.256 4.479 -0.264 1.00 0.29 H new ATOM 0 HB ILE A 10 -3.181 6.766 -0.652 1.00 0.37 H new ATOM 0 HG12 ILE A 10 -2.866 4.046 -1.963 1.00 0.56 H new ATOM 0 HG13 ILE A 10 -3.986 4.416 -0.666 1.00 0.56 H new ATOM 0 HG21 ILE A 10 -2.506 6.876 -3.007 1.00 0.57 H new ATOM 0 HG22 ILE A 10 -1.188 7.362 -1.915 1.00 0.57 H new ATOM 0 HG23 ILE A 10 -1.168 5.752 -2.671 1.00 0.57 H new ATOM 0 HD11 ILE A 10 -5.107 4.451 -2.828 1.00 0.94 H new ATOM 0 HD12 ILE A 10 -5.110 6.071 -2.090 1.00 0.94 H new ATOM 0 HD13 ILE A 10 -3.974 5.695 -3.407 1.00 0.94 H new ATOM 144 N LYS A 11 -0.779 7.617 0.574 1.00 0.24 N ATOM 145 CA LYS A 11 0.223 8.635 0.658 1.00 0.32 C ATOM 146 C LYS A 11 1.259 8.305 1.701 1.00 0.34 C ATOM 147 O LYS A 11 2.391 8.731 1.574 1.00 0.38 O ATOM 148 CB LYS A 11 -0.423 9.986 0.887 1.00 0.47 C ATOM 149 CG LYS A 11 -1.372 10.362 -0.233 1.00 0.54 C ATOM 150 CD LYS A 11 -2.249 11.545 0.149 1.00 0.72 C ATOM 151 CE LYS A 11 -1.417 12.751 0.551 1.00 1.43 C ATOM 152 NZ LYS A 11 -2.266 13.915 0.908 1.00 2.14 N ATOM 0 H LYS A 11 -1.712 7.907 0.868 1.00 0.24 H new ATOM 0 HA LYS A 11 0.755 8.682 -0.292 1.00 0.32 H new ATOM 0 HB2 LYS A 11 -0.966 9.972 1.832 1.00 0.47 H new ATOM 0 HB3 LYS A 11 0.352 10.747 0.976 1.00 0.47 H new ATOM 0 HG2 LYS A 11 -0.800 10.606 -1.128 1.00 0.54 H new ATOM 0 HG3 LYS A 11 -2.001 9.507 -0.480 1.00 0.54 H new ATOM 0 HD2 LYS A 11 -2.891 11.809 -0.691 1.00 0.72 H new ATOM 0 HD3 LYS A 11 -2.903 11.262 0.974 1.00 0.72 H new ATOM 0 HE2 LYS A 11 -0.785 12.489 1.399 1.00 1.43 H new ATOM 0 HE3 LYS A 11 -0.753 13.024 -0.269 1.00 1.43 H new ATOM 0 HZ1 LYS A 11 -1.661 14.717 1.176 1.00 2.14 H new ATOM 0 HZ2 LYS A 11 -2.851 14.181 0.091 1.00 2.14 H new ATOM 0 HZ3 LYS A 11 -2.882 13.663 1.708 1.00 2.14 H new ATOM 166 N GLN A 12 0.872 7.568 2.733 1.00 0.37 N ATOM 167 CA GLN A 12 1.786 7.100 3.720 1.00 0.44 C ATOM 168 C GLN A 12 2.774 6.075 3.136 1.00 0.35 C ATOM 169 O GLN A 12 3.979 6.076 3.430 1.00 0.37 O ATOM 170 CB GLN A 12 0.930 6.500 4.811 1.00 0.55 C ATOM 171 CG GLN A 12 0.404 7.520 5.770 1.00 0.70 C ATOM 172 CD GLN A 12 -0.452 6.909 6.852 1.00 1.45 C ATOM 173 OE1 GLN A 12 0.040 6.529 7.914 1.00 1.98 O ATOM 174 NE2 GLN A 12 -1.741 6.812 6.584 1.00 2.14 N ATOM 0 H GLN A 12 -0.095 7.286 2.894 1.00 0.37 H new ATOM 0 HA GLN A 12 2.408 7.908 4.105 1.00 0.44 H new ATOM 0 HB2 GLN A 12 0.092 5.970 4.358 1.00 0.55 H new ATOM 0 HB3 GLN A 12 1.515 5.762 5.359 1.00 0.55 H new ATOM 0 HG2 GLN A 12 1.240 8.049 6.228 1.00 0.70 H new ATOM 0 HG3 GLN A 12 -0.180 8.260 5.224 1.00 0.70 H new ATOM 0 HE21 GLN A 12 -2.102 7.141 5.689 1.00 2.14 H new ATOM 0 HE22 GLN A 12 -2.376 6.408 7.272 1.00 2.14 H new ATOM 183 N LEU A 13 2.277 5.241 2.255 1.00 0.30 N ATOM 184 CA LEU A 13 3.054 4.152 1.729 1.00 0.30 C ATOM 185 C LEU A 13 3.827 4.617 0.529 1.00 0.24 C ATOM 186 O LEU A 13 4.955 4.210 0.298 1.00 0.29 O ATOM 187 CB LEU A 13 2.138 3.009 1.374 1.00 0.39 C ATOM 188 CG LEU A 13 1.345 2.505 2.561 1.00 0.49 C ATOM 189 CD1 LEU A 13 0.437 1.354 2.172 1.00 0.60 C ATOM 190 CD2 LEU A 13 2.273 2.108 3.701 1.00 0.53 C ATOM 0 H LEU A 13 1.328 5.300 1.886 1.00 0.30 H new ATOM 0 HA LEU A 13 3.765 3.805 2.479 1.00 0.30 H new ATOM 0 HB2 LEU A 13 1.450 3.330 0.592 1.00 0.39 H new ATOM 0 HB3 LEU A 13 2.728 2.190 0.963 1.00 0.39 H new ATOM 0 HG LEU A 13 0.710 3.320 2.908 1.00 0.49 H new ATOM 0 HD11 LEU A 13 -0.118 1.016 3.047 1.00 0.60 H new ATOM 0 HD12 LEU A 13 -0.263 1.686 1.405 1.00 0.60 H new ATOM 0 HD13 LEU A 13 1.038 0.532 1.784 1.00 0.60 H new ATOM 0 HD21 LEU A 13 1.682 1.749 4.543 1.00 0.53 H new ATOM 0 HD22 LEU A 13 2.944 1.317 3.365 1.00 0.53 H new ATOM 0 HD23 LEU A 13 2.859 2.973 4.012 1.00 0.53 H new ATOM 202 N MET A 14 3.196 5.461 -0.253 1.00 0.21 N ATOM 203 CA MET A 14 3.867 6.183 -1.275 1.00 0.28 C ATOM 204 C MET A 14 4.892 7.128 -0.669 1.00 0.26 C ATOM 205 O MET A 14 5.868 7.513 -1.308 1.00 0.34 O ATOM 206 CB MET A 14 2.821 6.925 -2.043 1.00 0.38 C ATOM 207 CG MET A 14 2.023 6.051 -2.984 1.00 0.47 C ATOM 208 SD MET A 14 1.223 4.583 -2.277 1.00 1.34 S ATOM 209 CE MET A 14 2.558 3.397 -2.235 1.00 1.48 C ATOM 0 H MET A 14 2.197 5.658 -0.187 1.00 0.21 H new ATOM 0 HA MET A 14 4.414 5.514 -1.939 1.00 0.28 H new ATOM 0 HB2 MET A 14 2.139 7.405 -1.341 1.00 0.38 H new ATOM 0 HB3 MET A 14 3.299 7.719 -2.616 1.00 0.38 H new ATOM 0 HG2 MET A 14 1.251 6.668 -3.444 1.00 0.47 H new ATOM 0 HG3 MET A 14 2.687 5.722 -3.783 1.00 0.47 H new ATOM 0 HE1 MET A 14 2.253 2.487 -2.753 1.00 1.48 H new ATOM 0 HE2 MET A 14 3.435 3.818 -2.727 1.00 1.48 H new ATOM 0 HE3 MET A 14 2.802 3.161 -1.199 1.00 1.48 H new ATOM 219 N ASP A 15 4.645 7.487 0.580 1.00 0.24 N ATOM 220 CA ASP A 15 5.560 8.310 1.366 1.00 0.32 C ATOM 221 C ASP A 15 6.875 7.586 1.600 1.00 0.28 C ATOM 222 O ASP A 15 7.917 8.221 1.737 1.00 0.34 O ATOM 223 CB ASP A 15 4.914 8.690 2.697 1.00 0.40 C ATOM 224 CG ASP A 15 5.842 9.447 3.631 1.00 0.57 C ATOM 225 OD1 ASP A 15 6.214 10.595 3.311 1.00 0.78 O ATOM 226 OD2 ASP A 15 6.181 8.905 4.703 1.00 0.68 O ATOM 0 H ASP A 15 3.800 7.216 1.083 1.00 0.24 H new ATOM 0 HA ASP A 15 5.772 9.221 0.806 1.00 0.32 H new ATOM 0 HB2 ASP A 15 4.032 9.300 2.502 1.00 0.40 H new ATOM 0 HB3 ASP A 15 4.570 7.784 3.196 1.00 0.40 H new ATOM 231 N LEU A 16 6.837 6.250 1.632 1.00 0.23 N ATOM 232 CA LEU A 16 8.010 5.450 1.651 1.00 0.25 C ATOM 233 C LEU A 16 8.904 5.721 0.437 1.00 0.21 C ATOM 234 O LEU A 16 10.094 5.404 0.434 1.00 0.27 O ATOM 235 CB LEU A 16 7.476 4.056 1.603 1.00 0.36 C ATOM 236 CG LEU A 16 7.163 3.400 2.925 1.00 0.46 C ATOM 237 CD1 LEU A 16 6.498 4.351 3.901 1.00 1.38 C ATOM 238 CD2 LEU A 16 6.290 2.183 2.711 1.00 1.24 C ATOM 0 H LEU A 16 5.970 5.713 1.645 1.00 0.23 H new ATOM 0 HA LEU A 16 8.634 5.651 2.522 1.00 0.25 H new ATOM 0 HB2 LEU A 16 6.566 4.062 1.003 1.00 0.36 H new ATOM 0 HB3 LEU A 16 8.200 3.433 1.078 1.00 0.36 H new ATOM 0 HG LEU A 16 8.113 3.097 3.365 1.00 0.46 H new ATOM 0 HD11 LEU A 16 6.294 3.829 4.836 1.00 1.38 H new ATOM 0 HD12 LEU A 16 7.159 5.196 4.094 1.00 1.38 H new ATOM 0 HD13 LEU A 16 5.562 4.713 3.476 1.00 1.38 H new ATOM 0 HD21 LEU A 16 6.071 1.719 3.673 1.00 1.24 H new ATOM 0 HD22 LEU A 16 5.358 2.483 2.233 1.00 1.24 H new ATOM 0 HD23 LEU A 16 6.811 1.469 2.073 1.00 1.24 H new ATOM 250 N GLY A 17 8.298 6.297 -0.585 1.00 0.20 N ATOM 251 CA GLY A 17 8.977 6.555 -1.843 1.00 0.22 C ATOM 252 C GLY A 17 8.348 5.743 -2.951 1.00 0.18 C ATOM 253 O GLY A 17 8.749 5.812 -4.113 1.00 0.32 O ATOM 0 H GLY A 17 7.324 6.599 -0.567 1.00 0.20 H new ATOM 0 HA2 GLY A 17 8.921 7.617 -2.084 1.00 0.22 H new ATOM 0 HA3 GLY A 17 10.034 6.303 -1.753 1.00 0.22 H new ATOM 257 N PHE A 18 7.339 4.986 -2.563 1.00 0.15 N ATOM 258 CA PHE A 18 6.672 4.040 -3.435 1.00 0.14 C ATOM 259 C PHE A 18 5.567 4.696 -4.252 1.00 0.17 C ATOM 260 O PHE A 18 5.022 5.720 -3.860 1.00 0.28 O ATOM 261 CB PHE A 18 6.141 2.936 -2.548 1.00 0.19 C ATOM 262 CG PHE A 18 7.255 2.210 -1.957 1.00 0.22 C ATOM 263 CD1 PHE A 18 8.304 1.741 -2.727 1.00 0.30 C ATOM 264 CD2 PHE A 18 7.278 2.036 -0.630 1.00 0.28 C ATOM 265 CE1 PHE A 18 9.354 1.098 -2.124 1.00 0.39 C ATOM 266 CE2 PHE A 18 8.293 1.421 -0.033 1.00 0.36 C ATOM 267 CZ PHE A 18 9.338 0.945 -0.759 1.00 0.41 C ATOM 0 H PHE A 18 6.955 5.012 -1.619 1.00 0.15 H new ATOM 0 HA PHE A 18 7.369 3.640 -4.172 1.00 0.14 H new ATOM 0 HB2 PHE A 18 5.510 3.356 -1.765 1.00 0.19 H new ATOM 0 HB3 PHE A 18 5.517 2.256 -3.129 1.00 0.19 H new ATOM 0 HD1 PHE A 18 8.296 1.881 -3.798 1.00 0.30 H new ATOM 0 HD2 PHE A 18 6.456 2.403 -0.033 1.00 0.28 H new ATOM 0 HE1 PHE A 18 10.178 0.719 -2.711 1.00 0.39 H new ATOM 0 HE2 PHE A 18 8.287 1.298 1.040 1.00 0.36 H new ATOM 0 HZ PHE A 18 10.157 0.446 -0.262 1.00 0.41 H new ATOM 277 N PRO A 19 5.263 4.137 -5.426 1.00 0.16 N ATOM 278 CA PRO A 19 4.196 4.623 -6.290 1.00 0.20 C ATOM 279 C PRO A 19 2.827 4.149 -5.841 1.00 0.19 C ATOM 280 O PRO A 19 2.707 3.222 -5.055 1.00 0.23 O ATOM 281 CB PRO A 19 4.541 3.983 -7.613 1.00 0.28 C ATOM 282 CG PRO A 19 5.030 2.670 -7.208 1.00 0.27 C ATOM 283 CD PRO A 19 5.914 2.957 -6.023 1.00 0.20 C ATOM 0 HA PRO A 19 4.136 5.711 -6.303 1.00 0.20 H new ATOM 0 HB2 PRO A 19 3.672 3.909 -8.267 1.00 0.28 H new ATOM 0 HB3 PRO A 19 5.299 4.550 -8.153 1.00 0.28 H new ATOM 0 HG2 PRO A 19 4.209 2.004 -6.941 1.00 0.27 H new ATOM 0 HG3 PRO A 19 5.585 2.186 -8.012 1.00 0.27 H new ATOM 0 HD2 PRO A 19 5.950 2.117 -5.329 1.00 0.20 H new ATOM 0 HD3 PRO A 19 6.941 3.167 -6.323 1.00 0.20 H new ATOM 291 N ARG A 20 1.815 4.753 -6.400 1.00 0.20 N ATOM 292 CA ARG A 20 0.429 4.419 -6.105 1.00 0.18 C ATOM 293 C ARG A 20 0.178 2.951 -6.409 1.00 0.16 C ATOM 294 O ARG A 20 -0.526 2.242 -5.682 1.00 0.15 O ATOM 295 CB ARG A 20 -0.465 5.293 -6.970 1.00 0.21 C ATOM 296 CG ARG A 20 -1.915 4.907 -6.923 1.00 0.25 C ATOM 297 CD ARG A 20 -2.769 5.856 -7.747 1.00 0.40 C ATOM 298 NE ARG A 20 -4.192 5.736 -7.442 1.00 0.63 N ATOM 299 CZ ARG A 20 -5.117 5.382 -8.330 1.00 1.08 C ATOM 300 NH1 ARG A 20 -4.762 4.971 -9.543 1.00 1.68 N ATOM 301 NH2 ARG A 20 -6.398 5.415 -7.990 1.00 1.25 N ATOM 0 H ARG A 20 1.920 5.503 -7.084 1.00 0.20 H new ATOM 0 HA ARG A 20 0.213 4.594 -5.051 1.00 0.18 H new ATOM 0 HB2 ARG A 20 -0.364 6.330 -6.650 1.00 0.21 H new ATOM 0 HB3 ARG A 20 -0.118 5.243 -8.002 1.00 0.21 H new ATOM 0 HG2 ARG A 20 -2.035 3.890 -7.297 1.00 0.25 H new ATOM 0 HG3 ARG A 20 -2.260 4.909 -5.889 1.00 0.25 H new ATOM 0 HD2 ARG A 20 -2.447 6.881 -7.564 1.00 0.40 H new ATOM 0 HD3 ARG A 20 -2.610 5.656 -8.807 1.00 0.40 H new ATOM 0 HE ARG A 20 -4.496 5.936 -6.489 1.00 0.63 H new ATOM 0 HH11 ARG A 20 -3.775 4.926 -9.798 1.00 1.68 H new ATOM 0 HH12 ARG A 20 -5.476 4.701 -10.219 1.00 1.68 H new ATOM 0 HH21 ARG A 20 -6.669 5.711 -7.052 1.00 1.25 H new ATOM 0 HH22 ARG A 20 -7.112 5.145 -8.666 1.00 1.25 H new ATOM 315 N ASP A 21 0.781 2.531 -7.500 1.00 0.19 N ATOM 316 CA ASP A 21 0.798 1.137 -7.930 1.00 0.21 C ATOM 317 C ASP A 21 1.216 0.204 -6.790 1.00 0.19 C ATOM 318 O ASP A 21 0.712 -0.915 -6.676 1.00 0.21 O ATOM 319 CB ASP A 21 1.764 1.001 -9.113 1.00 0.30 C ATOM 320 CG ASP A 21 2.106 -0.432 -9.468 1.00 1.14 C ATOM 321 OD1 ASP A 21 1.255 -1.124 -10.067 1.00 1.22 O ATOM 322 OD2 ASP A 21 3.250 -0.858 -9.185 1.00 2.00 O ATOM 0 H ASP A 21 1.285 3.156 -8.130 1.00 0.19 H new ATOM 0 HA ASP A 21 -0.208 0.846 -8.232 1.00 0.21 H new ATOM 0 HB2 ASP A 21 1.325 1.486 -9.985 1.00 0.30 H new ATOM 0 HB3 ASP A 21 2.684 1.537 -8.881 1.00 0.30 H new ATOM 327 N ALA A 22 2.108 0.688 -5.931 1.00 0.19 N ATOM 328 CA ALA A 22 2.621 -0.113 -4.830 1.00 0.19 C ATOM 329 C ALA A 22 1.586 -0.293 -3.725 1.00 0.16 C ATOM 330 O ALA A 22 1.572 -1.334 -3.068 1.00 0.18 O ATOM 331 CB ALA A 22 3.895 0.494 -4.265 1.00 0.22 C ATOM 0 H ALA A 22 2.490 1.633 -5.978 1.00 0.19 H new ATOM 0 HA ALA A 22 2.850 -1.100 -5.233 1.00 0.19 H new ATOM 0 HB1 ALA A 22 4.259 -0.123 -3.443 1.00 0.22 H new ATOM 0 HB2 ALA A 22 4.653 0.541 -5.047 1.00 0.22 H new ATOM 0 HB3 ALA A 22 3.688 1.500 -3.899 1.00 0.22 H new ATOM 337 N VAL A 23 0.711 0.698 -3.510 1.00 0.14 N ATOM 338 CA VAL A 23 -0.329 0.549 -2.512 1.00 0.13 C ATOM 339 C VAL A 23 -1.236 -0.561 -2.963 1.00 0.12 C ATOM 340 O VAL A 23 -1.524 -1.494 -2.259 1.00 0.14 O ATOM 341 CB VAL A 23 -1.132 1.861 -2.272 1.00 0.15 C ATOM 342 CG1 VAL A 23 -2.502 1.827 -2.903 1.00 0.17 C ATOM 343 CG2 VAL A 23 -1.274 2.125 -0.799 1.00 0.14 C ATOM 0 H VAL A 23 0.709 1.589 -4.007 1.00 0.14 H new ATOM 0 HA VAL A 23 0.132 0.311 -1.553 1.00 0.13 H new ATOM 0 HB VAL A 23 -0.566 2.663 -2.746 1.00 0.15 H new ATOM 0 HG11 VAL A 23 -3.018 2.767 -2.704 1.00 0.17 H new ATOM 0 HG12 VAL A 23 -2.403 1.688 -3.980 1.00 0.17 H new ATOM 0 HG13 VAL A 23 -3.076 1.002 -2.482 1.00 0.17 H new ATOM 0 HG21 VAL A 23 -1.838 3.046 -0.647 1.00 0.14 H new ATOM 0 HG22 VAL A 23 -1.802 1.295 -0.330 1.00 0.14 H new ATOM 0 HG23 VAL A 23 -0.286 2.226 -0.351 1.00 0.14 H new ATOM 353 N VAL A 24 -1.619 -0.487 -4.182 1.00 0.12 N ATOM 354 CA VAL A 24 -2.552 -1.439 -4.695 1.00 0.13 C ATOM 355 C VAL A 24 -1.980 -2.845 -4.771 1.00 0.15 C ATOM 356 O VAL A 24 -2.635 -3.776 -4.333 1.00 0.19 O ATOM 357 CB VAL A 24 -3.103 -0.970 -6.039 1.00 0.17 C ATOM 358 CG1 VAL A 24 -3.763 -2.115 -6.786 1.00 0.21 C ATOM 359 CG2 VAL A 24 -4.094 0.155 -5.802 1.00 0.20 C ATOM 0 H VAL A 24 -1.307 0.219 -4.849 1.00 0.12 H new ATOM 0 HA VAL A 24 -3.379 -1.499 -3.988 1.00 0.13 H new ATOM 0 HB VAL A 24 -2.280 -0.607 -6.655 1.00 0.17 H new ATOM 0 HG11 VAL A 24 -4.147 -1.754 -7.740 1.00 0.21 H new ATOM 0 HG12 VAL A 24 -3.031 -2.903 -6.964 1.00 0.21 H new ATOM 0 HG13 VAL A 24 -4.585 -2.512 -6.191 1.00 0.21 H new ATOM 0 HG21 VAL A 24 -4.493 0.496 -6.757 1.00 0.20 H new ATOM 0 HG22 VAL A 24 -4.910 -0.205 -5.176 1.00 0.20 H new ATOM 0 HG23 VAL A 24 -3.592 0.983 -5.302 1.00 0.20 H new ATOM 369 N LYS A 25 -0.762 -3.010 -5.263 1.00 0.15 N ATOM 370 CA LYS A 25 -0.164 -4.338 -5.318 1.00 0.17 C ATOM 371 C LYS A 25 -0.060 -4.926 -3.922 1.00 0.17 C ATOM 372 O LYS A 25 -0.413 -6.086 -3.677 1.00 0.20 O ATOM 373 CB LYS A 25 1.228 -4.276 -5.938 1.00 0.22 C ATOM 374 CG LYS A 25 1.229 -4.173 -7.445 1.00 0.32 C ATOM 375 CD LYS A 25 2.616 -3.836 -7.947 1.00 1.06 C ATOM 376 CE LYS A 25 2.715 -3.942 -9.455 1.00 1.36 C ATOM 377 NZ LYS A 25 3.989 -3.363 -9.949 1.00 2.00 N ATOM 0 H LYS A 25 -0.176 -2.257 -5.624 1.00 0.15 H new ATOM 0 HA LYS A 25 -0.803 -4.970 -5.934 1.00 0.17 H new ATOM 0 HB2 LYS A 25 1.760 -3.418 -5.526 1.00 0.22 H new ATOM 0 HB3 LYS A 25 1.784 -5.167 -5.645 1.00 0.22 H new ATOM 0 HG2 LYS A 25 0.896 -5.115 -7.881 1.00 0.32 H new ATOM 0 HG3 LYS A 25 0.523 -3.407 -7.764 1.00 0.32 H new ATOM 0 HD2 LYS A 25 2.878 -2.824 -7.637 1.00 1.06 H new ATOM 0 HD3 LYS A 25 3.341 -4.508 -7.488 1.00 1.06 H new ATOM 0 HE2 LYS A 25 2.647 -4.988 -9.754 1.00 1.36 H new ATOM 0 HE3 LYS A 25 1.874 -3.424 -9.915 1.00 1.36 H new ATOM 0 HZ1 LYS A 25 4.151 -3.668 -10.930 1.00 2.00 H new ATOM 0 HZ2 LYS A 25 3.936 -2.325 -9.913 1.00 2.00 H new ATOM 0 HZ3 LYS A 25 4.774 -3.690 -9.350 1.00 2.00 H new ATOM 391 N ALA A 26 0.379 -4.097 -2.994 1.00 0.18 N ATOM 392 CA ALA A 26 0.724 -4.582 -1.679 1.00 0.21 C ATOM 393 C ALA A 26 -0.501 -4.753 -0.840 1.00 0.18 C ATOM 394 O ALA A 26 -0.671 -5.766 -0.170 1.00 0.24 O ATOM 395 CB ALA A 26 1.706 -3.648 -1.005 1.00 0.26 C ATOM 0 H ALA A 26 0.503 -3.093 -3.128 1.00 0.18 H new ATOM 0 HA ALA A 26 1.200 -5.556 -1.790 1.00 0.21 H new ATOM 0 HB1 ALA A 26 1.953 -4.032 -0.015 1.00 0.26 H new ATOM 0 HB2 ALA A 26 2.614 -3.580 -1.605 1.00 0.26 H new ATOM 0 HB3 ALA A 26 1.260 -2.658 -0.909 1.00 0.26 H new ATOM 401 N LEU A 27 -1.365 -3.772 -0.895 1.00 0.13 N ATOM 402 CA LEU A 27 -2.548 -3.775 -0.102 1.00 0.14 C ATOM 403 C LEU A 27 -3.492 -4.821 -0.668 1.00 0.14 C ATOM 404 O LEU A 27 -4.330 -5.345 0.025 1.00 0.19 O ATOM 405 CB LEU A 27 -3.168 -2.382 -0.082 1.00 0.17 C ATOM 406 CG LEU A 27 -2.401 -1.268 0.633 1.00 0.19 C ATOM 407 CD1 LEU A 27 -2.668 -1.295 2.106 1.00 0.75 C ATOM 408 CD2 LEU A 27 -0.928 -1.356 0.399 1.00 0.70 C ATOM 0 H LEU A 27 -1.260 -2.953 -1.494 1.00 0.13 H new ATOM 0 HA LEU A 27 -2.325 -4.031 0.934 1.00 0.14 H new ATOM 0 HB2 LEU A 27 -3.325 -2.071 -1.115 1.00 0.17 H new ATOM 0 HB3 LEU A 27 -4.152 -2.460 0.380 1.00 0.17 H new ATOM 0 HG LEU A 27 -2.759 -0.328 0.213 1.00 0.19 H new ATOM 0 HD11 LEU A 27 -2.111 -0.493 2.591 1.00 0.75 H new ATOM 0 HD12 LEU A 27 -3.734 -1.156 2.285 1.00 0.75 H new ATOM 0 HD13 LEU A 27 -2.353 -2.255 2.515 1.00 0.75 H new ATOM 0 HD21 LEU A 27 -0.427 -0.544 0.926 1.00 0.70 H new ATOM 0 HD22 LEU A 27 -0.557 -2.312 0.768 1.00 0.70 H new ATOM 0 HD23 LEU A 27 -0.724 -1.276 -0.669 1.00 0.70 H new ATOM 420 N LYS A 28 -3.374 -5.103 -1.955 1.00 0.13 N ATOM 421 CA LYS A 28 -4.098 -6.228 -2.532 1.00 0.20 C ATOM 422 C LYS A 28 -3.738 -7.536 -1.842 1.00 0.27 C ATOM 423 O LYS A 28 -4.629 -8.273 -1.418 1.00 0.38 O ATOM 424 CB LYS A 28 -3.847 -6.364 -4.019 1.00 0.25 C ATOM 425 CG LYS A 28 -4.905 -5.683 -4.863 1.00 0.34 C ATOM 426 CD LYS A 28 -4.429 -5.540 -6.284 1.00 1.34 C ATOM 427 CE LYS A 28 -4.214 -6.896 -6.940 1.00 1.74 C ATOM 428 NZ LYS A 28 -3.790 -6.779 -8.358 1.00 2.53 N ATOM 0 H LYS A 28 -2.795 -4.580 -2.612 1.00 0.13 H new ATOM 0 HA LYS A 28 -5.156 -6.020 -2.376 1.00 0.20 H new ATOM 0 HB2 LYS A 28 -2.872 -5.940 -4.257 1.00 0.25 H new ATOM 0 HB3 LYS A 28 -3.807 -7.422 -4.280 1.00 0.25 H new ATOM 0 HG2 LYS A 28 -5.828 -6.262 -4.838 1.00 0.34 H new ATOM 0 HG3 LYS A 28 -5.134 -4.701 -4.449 1.00 0.34 H new ATOM 0 HD2 LYS A 28 -5.159 -4.969 -6.858 1.00 1.34 H new ATOM 0 HD3 LYS A 28 -3.497 -4.975 -6.301 1.00 1.34 H new ATOM 0 HE2 LYS A 28 -3.459 -7.450 -6.383 1.00 1.74 H new ATOM 0 HE3 LYS A 28 -5.137 -7.473 -6.886 1.00 1.74 H new ATOM 0 HZ1 LYS A 28 -3.657 -7.729 -8.760 1.00 2.53 H new ATOM 0 HZ2 LYS A 28 -4.521 -6.274 -8.898 1.00 2.53 H new ATOM 0 HZ3 LYS A 28 -2.895 -6.252 -8.410 1.00 2.53 H new ATOM 442 N GLN A 29 -2.440 -7.836 -1.711 1.00 0.30 N ATOM 443 CA GLN A 29 -2.048 -9.116 -1.179 1.00 0.48 C ATOM 444 C GLN A 29 -2.208 -9.168 0.334 1.00 0.37 C ATOM 445 O GLN A 29 -2.504 -10.214 0.905 1.00 0.49 O ATOM 446 CB GLN A 29 -0.626 -9.401 -1.609 1.00 0.75 C ATOM 447 CG GLN A 29 0.407 -8.411 -1.140 1.00 0.84 C ATOM 448 CD GLN A 29 1.622 -8.403 -2.045 1.00 0.77 C ATOM 449 OE1 GLN A 29 1.984 -9.423 -2.631 1.00 1.50 O ATOM 450 NE2 GLN A 29 2.247 -7.249 -2.179 1.00 0.55 N ATOM 0 H GLN A 29 -1.670 -7.216 -1.964 1.00 0.30 H new ATOM 0 HA GLN A 29 -2.703 -9.892 -1.575 1.00 0.48 H new ATOM 0 HB2 GLN A 29 -0.347 -10.390 -1.245 1.00 0.75 H new ATOM 0 HB3 GLN A 29 -0.596 -9.442 -2.698 1.00 0.75 H new ATOM 0 HG2 GLN A 29 -0.031 -7.414 -1.110 1.00 0.84 H new ATOM 0 HG3 GLN A 29 0.712 -8.656 -0.123 1.00 0.84 H new ATOM 0 HE21 GLN A 29 1.914 -6.427 -1.675 1.00 0.55 H new ATOM 0 HE22 GLN A 29 3.063 -7.179 -2.787 1.00 0.55 H new ATOM 459 N THR A 30 -2.022 -8.029 0.962 1.00 0.26 N ATOM 460 CA THR A 30 -2.188 -7.901 2.402 1.00 0.27 C ATOM 461 C THR A 30 -3.627 -7.593 2.791 1.00 0.23 C ATOM 462 O THR A 30 -3.995 -7.649 3.965 1.00 0.31 O ATOM 463 CB THR A 30 -1.308 -6.776 2.929 1.00 0.28 C ATOM 464 OG1 THR A 30 -1.591 -5.571 2.215 1.00 0.27 O ATOM 465 CG2 THR A 30 0.159 -7.134 2.786 1.00 0.33 C ATOM 0 H THR A 30 -1.752 -7.164 0.495 1.00 0.26 H new ATOM 0 HA THR A 30 -1.904 -8.859 2.837 1.00 0.27 H new ATOM 0 HB THR A 30 -1.523 -6.628 3.987 1.00 0.28 H new ATOM 0 HG1 THR A 30 -1.012 -5.514 1.427 1.00 0.27 H new ATOM 0 HG21 THR A 30 0.772 -6.317 3.168 1.00 0.33 H new ATOM 0 HG22 THR A 30 0.369 -8.041 3.353 1.00 0.33 H new ATOM 0 HG23 THR A 30 0.392 -7.301 1.734 1.00 0.33 H new ATOM 473 N ASN A 31 -4.416 -7.247 1.787 1.00 0.19 N ATOM 474 CA ASN A 31 -5.804 -6.832 1.960 1.00 0.19 C ATOM 475 C ASN A 31 -5.906 -5.513 2.729 1.00 0.20 C ATOM 476 O ASN A 31 -6.598 -5.427 3.741 1.00 0.28 O ATOM 477 CB ASN A 31 -6.633 -7.923 2.654 1.00 0.26 C ATOM 478 CG ASN A 31 -6.715 -9.221 1.861 1.00 0.68 C ATOM 479 OD1 ASN A 31 -6.663 -10.309 2.435 1.00 1.38 O ATOM 480 ND2 ASN A 31 -6.885 -9.129 0.549 1.00 1.15 N ATOM 0 H ASN A 31 -4.109 -7.246 0.814 1.00 0.19 H new ATOM 0 HA ASN A 31 -6.215 -6.674 0.963 1.00 0.19 H new ATOM 0 HB2 ASN A 31 -6.199 -8.131 3.632 1.00 0.26 H new ATOM 0 HB3 ASN A 31 -7.642 -7.547 2.826 1.00 0.26 H new ATOM 0 HD21 ASN A 31 -6.977 -9.975 -0.014 1.00 1.15 H new ATOM 0 HD22 ASN A 31 -6.924 -8.213 0.103 1.00 1.15 H new ATOM 487 N GLY A 32 -5.216 -4.482 2.237 1.00 0.17 N ATOM 488 CA GLY A 32 -5.431 -3.152 2.725 1.00 0.21 C ATOM 489 C GLY A 32 -4.786 -2.802 4.069 1.00 0.21 C ATOM 490 O GLY A 32 -4.910 -1.660 4.505 1.00 0.33 O ATOM 0 H GLY A 32 -4.510 -4.559 1.505 1.00 0.17 H new ATOM 0 HA2 GLY A 32 -5.061 -2.451 1.977 1.00 0.21 H new ATOM 0 HA3 GLY A 32 -6.506 -2.990 2.810 1.00 0.21 H new ATOM 494 N ASN A 33 -4.107 -3.727 4.765 1.00 0.19 N ATOM 495 CA ASN A 33 -3.529 -3.362 6.031 1.00 0.23 C ATOM 496 C ASN A 33 -2.141 -2.736 5.837 1.00 0.21 C ATOM 497 O ASN A 33 -1.164 -3.398 5.511 1.00 0.30 O ATOM 498 CB ASN A 33 -3.593 -4.553 6.998 1.00 0.28 C ATOM 499 CG ASN A 33 -2.676 -5.726 6.717 1.00 0.33 C ATOM 500 OD1 ASN A 33 -2.445 -6.557 7.592 1.00 0.63 O ATOM 501 ND2 ASN A 33 -2.121 -5.794 5.536 1.00 0.38 N ATOM 0 H ASN A 33 -3.957 -4.693 4.473 1.00 0.19 H new ATOM 0 HA ASN A 33 -4.113 -2.575 6.508 1.00 0.23 H new ATOM 0 HB2 ASN A 33 -3.373 -4.186 8.001 1.00 0.28 H new ATOM 0 HB3 ASN A 33 -4.619 -4.922 7.011 1.00 0.28 H new ATOM 0 HD21 ASN A 33 -1.475 -6.553 5.319 1.00 0.38 H new ATOM 0 HD22 ASN A 33 -2.334 -5.088 4.831 1.00 0.38 H new ATOM 508 N ALA A 34 -2.101 -1.421 6.023 1.00 0.20 N ATOM 509 CA ALA A 34 -1.010 -0.573 5.543 1.00 0.25 C ATOM 510 C ALA A 34 0.376 -1.015 5.972 1.00 0.23 C ATOM 511 O ALA A 34 1.253 -1.183 5.127 1.00 0.35 O ATOM 512 CB ALA A 34 -1.251 0.871 5.954 1.00 0.38 C ATOM 0 H ALA A 34 -2.831 -0.907 6.516 1.00 0.20 H new ATOM 0 HA ALA A 34 -1.022 -0.670 4.457 1.00 0.25 H new ATOM 0 HB1 ALA A 34 -0.433 1.494 5.592 1.00 0.38 H new ATOM 0 HB2 ALA A 34 -2.190 1.220 5.525 1.00 0.38 H new ATOM 0 HB3 ALA A 34 -1.303 0.936 7.041 1.00 0.38 H new ATOM 518 N GLU A 35 0.584 -1.185 7.262 1.00 0.24 N ATOM 519 CA GLU A 35 1.863 -1.514 7.791 1.00 0.26 C ATOM 520 C GLU A 35 2.406 -2.762 7.171 1.00 0.20 C ATOM 521 O GLU A 35 3.550 -2.846 6.714 1.00 0.19 O ATOM 522 CB GLU A 35 1.699 -1.711 9.267 1.00 0.39 C ATOM 523 CG GLU A 35 2.717 -1.004 10.082 1.00 0.69 C ATOM 524 CD GLU A 35 3.981 -1.807 10.292 1.00 1.48 C ATOM 525 OE1 GLU A 35 3.918 -2.838 10.993 1.00 2.04 O ATOM 526 OE2 GLU A 35 5.036 -1.414 9.761 1.00 1.82 O ATOM 0 H GLU A 35 -0.147 -1.095 7.968 1.00 0.24 H new ATOM 0 HA GLU A 35 2.568 -0.712 7.574 1.00 0.26 H new ATOM 0 HB2 GLU A 35 0.708 -1.367 9.562 1.00 0.39 H new ATOM 0 HB3 GLU A 35 1.746 -2.777 9.489 1.00 0.39 H new ATOM 0 HG2 GLU A 35 2.970 -0.062 9.596 1.00 0.69 H new ATOM 0 HG3 GLU A 35 2.287 -0.757 11.053 1.00 0.69 H new ATOM 533 N PHE A 36 1.536 -3.710 7.168 1.00 0.19 N ATOM 534 CA PHE A 36 1.797 -5.015 6.624 1.00 0.21 C ATOM 535 C PHE A 36 2.021 -4.942 5.135 1.00 0.21 C ATOM 536 O PHE A 36 2.875 -5.631 4.587 1.00 0.30 O ATOM 537 CB PHE A 36 0.611 -5.907 6.951 1.00 0.26 C ATOM 538 CG PHE A 36 0.688 -6.463 8.331 1.00 0.35 C ATOM 539 CD1 PHE A 36 0.876 -5.608 9.389 1.00 0.39 C ATOM 540 CD2 PHE A 36 0.585 -7.820 8.578 1.00 0.45 C ATOM 541 CE1 PHE A 36 0.962 -6.063 10.655 1.00 0.50 C ATOM 542 CE2 PHE A 36 0.670 -8.300 9.873 1.00 0.56 C ATOM 543 CZ PHE A 36 0.861 -7.414 10.918 1.00 0.57 C ATOM 0 H PHE A 36 0.596 -3.606 7.551 1.00 0.19 H new ATOM 0 HA PHE A 36 2.705 -5.427 7.064 1.00 0.21 H new ATOM 0 HB2 PHE A 36 -0.311 -5.336 6.842 1.00 0.26 H new ATOM 0 HB3 PHE A 36 0.566 -6.726 6.233 1.00 0.26 H new ATOM 0 HD1 PHE A 36 0.957 -4.547 9.203 1.00 0.39 H new ATOM 0 HD2 PHE A 36 0.438 -8.507 7.758 1.00 0.45 H new ATOM 0 HE1 PHE A 36 1.111 -5.367 11.467 1.00 0.50 H new ATOM 0 HE2 PHE A 36 0.588 -9.359 10.067 1.00 0.56 H new ATOM 0 HZ PHE A 36 0.931 -7.777 11.933 1.00 0.57 H new ATOM 553 N ALA A 37 1.262 -4.081 4.492 1.00 0.27 N ATOM 554 CA ALA A 37 1.316 -3.949 3.065 1.00 0.40 C ATOM 555 C ALA A 37 2.623 -3.331 2.628 1.00 0.29 C ATOM 556 O ALA A 37 3.240 -3.781 1.680 1.00 0.28 O ATOM 557 CB ALA A 37 0.164 -3.112 2.615 1.00 0.64 C ATOM 0 H ALA A 37 0.595 -3.458 4.948 1.00 0.27 H new ATOM 0 HA ALA A 37 1.253 -4.937 2.610 1.00 0.40 H new ATOM 0 HB1 ALA A 37 0.194 -3.004 1.531 1.00 0.64 H new ATOM 0 HB2 ALA A 37 -0.770 -3.592 2.906 1.00 0.64 H new ATOM 0 HB3 ALA A 37 0.226 -2.128 3.079 1.00 0.64 H new ATOM 563 N ALA A 38 3.025 -2.290 3.326 1.00 0.29 N ATOM 564 CA ALA A 38 4.267 -1.611 3.050 1.00 0.29 C ATOM 565 C ALA A 38 5.426 -2.567 3.181 1.00 0.19 C ATOM 566 O ALA A 38 6.272 -2.643 2.308 1.00 0.19 O ATOM 567 CB ALA A 38 4.454 -0.447 3.997 1.00 0.40 C ATOM 0 H ALA A 38 2.496 -1.892 4.102 1.00 0.29 H new ATOM 0 HA ALA A 38 4.232 -1.233 2.028 1.00 0.29 H new ATOM 0 HB1 ALA A 38 5.396 0.055 3.775 1.00 0.40 H new ATOM 0 HB2 ALA A 38 3.631 0.257 3.875 1.00 0.40 H new ATOM 0 HB3 ALA A 38 4.470 -0.812 5.024 1.00 0.40 H new ATOM 573 N SER A 39 5.397 -3.367 4.228 1.00 0.17 N ATOM 574 CA SER A 39 6.516 -4.215 4.562 1.00 0.25 C ATOM 575 C SER A 39 6.536 -5.360 3.582 1.00 0.29 C ATOM 576 O SER A 39 7.558 -6.004 3.341 1.00 0.38 O ATOM 577 CB SER A 39 6.371 -4.718 5.996 1.00 0.34 C ATOM 578 OG SER A 39 6.264 -3.629 6.900 1.00 0.38 O ATOM 0 H SER A 39 4.603 -3.445 4.864 1.00 0.17 H new ATOM 0 HA SER A 39 7.455 -3.665 4.499 1.00 0.25 H new ATOM 0 HB2 SER A 39 5.488 -5.353 6.077 1.00 0.34 H new ATOM 0 HB3 SER A 39 7.231 -5.333 6.260 1.00 0.34 H new ATOM 0 HG SER A 39 5.344 -3.291 6.897 1.00 0.38 H new ATOM 584 N LEU A 40 5.377 -5.572 2.995 1.00 0.29 N ATOM 585 CA LEU A 40 5.195 -6.571 2.004 1.00 0.39 C ATOM 586 C LEU A 40 5.646 -6.014 0.671 1.00 0.40 C ATOM 587 O LEU A 40 6.348 -6.691 -0.067 1.00 0.56 O ATOM 588 CB LEU A 40 3.727 -6.961 1.981 1.00 0.45 C ATOM 589 CG LEU A 40 3.394 -8.395 1.522 1.00 0.48 C ATOM 590 CD1 LEU A 40 4.058 -8.739 0.197 1.00 0.84 C ATOM 591 CD2 LEU A 40 3.800 -9.394 2.594 1.00 1.12 C ATOM 0 H LEU A 40 4.533 -5.040 3.207 1.00 0.29 H new ATOM 0 HA LEU A 40 5.785 -7.462 2.220 1.00 0.39 H new ATOM 0 HB2 LEU A 40 3.324 -6.823 2.984 1.00 0.45 H new ATOM 0 HB3 LEU A 40 3.201 -6.265 1.328 1.00 0.45 H new ATOM 0 HG LEU A 40 2.316 -8.450 1.368 1.00 0.48 H new ATOM 0 HD11 LEU A 40 3.796 -9.758 -0.088 1.00 0.84 H new ATOM 0 HD12 LEU A 40 3.714 -8.048 -0.572 1.00 0.84 H new ATOM 0 HD13 LEU A 40 5.140 -8.658 0.300 1.00 0.84 H new ATOM 0 HD21 LEU A 40 3.561 -10.404 2.260 1.00 1.12 H new ATOM 0 HD22 LEU A 40 4.872 -9.317 2.776 1.00 1.12 H new ATOM 0 HD23 LEU A 40 3.259 -9.179 3.515 1.00 1.12 H new ATOM 603 N LEU A 41 5.292 -4.754 0.384 1.00 0.29 N ATOM 604 CA LEU A 41 5.636 -4.158 -0.878 1.00 0.30 C ATOM 605 C LEU A 41 7.145 -4.012 -0.954 1.00 0.28 C ATOM 606 O LEU A 41 7.734 -3.995 -2.035 1.00 0.34 O ATOM 607 CB LEU A 41 4.848 -2.864 -1.108 1.00 0.31 C ATOM 608 CG LEU A 41 5.294 -1.624 -0.368 1.00 0.26 C ATOM 609 CD1 LEU A 41 6.573 -1.126 -0.951 1.00 0.65 C ATOM 610 CD2 LEU A 41 4.211 -0.574 -0.426 1.00 0.43 C ATOM 0 H LEU A 41 4.771 -4.145 1.015 1.00 0.29 H new ATOM 0 HA LEU A 41 5.342 -4.801 -1.707 1.00 0.30 H new ATOM 0 HB2 LEU A 41 4.871 -2.643 -2.175 1.00 0.31 H new ATOM 0 HB3 LEU A 41 3.808 -3.055 -0.845 1.00 0.31 H new ATOM 0 HG LEU A 41 5.471 -1.863 0.681 1.00 0.26 H new ATOM 0 HD11 LEU A 41 6.893 -0.232 -0.416 1.00 0.65 H new ATOM 0 HD12 LEU A 41 7.339 -1.897 -0.860 1.00 0.65 H new ATOM 0 HD13 LEU A 41 6.424 -0.885 -2.004 1.00 0.65 H new ATOM 0 HD21 LEU A 41 4.539 0.317 0.109 1.00 0.43 H new ATOM 0 HD22 LEU A 41 4.007 -0.318 -1.466 1.00 0.43 H new ATOM 0 HD23 LEU A 41 3.303 -0.962 0.037 1.00 0.43 H new ATOM 622 N PHE A 42 7.751 -3.889 0.231 1.00 0.25 N ATOM 623 CA PHE A 42 9.190 -3.819 0.392 1.00 0.27 C ATOM 624 C PHE A 42 9.890 -4.973 -0.330 1.00 0.34 C ATOM 625 O PHE A 42 11.106 -4.953 -0.525 1.00 0.41 O ATOM 626 CB PHE A 42 9.541 -3.855 1.872 1.00 0.22 C ATOM 627 CG PHE A 42 9.830 -2.512 2.392 1.00 0.20 C ATOM 628 CD1 PHE A 42 8.802 -1.649 2.451 1.00 0.20 C ATOM 629 CD2 PHE A 42 11.093 -2.106 2.784 1.00 0.25 C ATOM 630 CE1 PHE A 42 8.968 -0.383 2.886 1.00 0.28 C ATOM 631 CE2 PHE A 42 11.290 -0.815 3.239 1.00 0.31 C ATOM 632 CZ PHE A 42 10.216 0.056 3.290 1.00 0.32 C ATOM 0 H PHE A 42 7.240 -3.835 1.112 1.00 0.25 H new ATOM 0 HA PHE A 42 9.535 -2.884 -0.050 1.00 0.27 H new ATOM 0 HB2 PHE A 42 8.715 -4.293 2.432 1.00 0.22 H new ATOM 0 HB3 PHE A 42 10.407 -4.499 2.026 1.00 0.22 H new ATOM 0 HD1 PHE A 42 7.820 -1.976 2.143 1.00 0.20 H new ATOM 0 HD2 PHE A 42 11.923 -2.795 2.735 1.00 0.25 H new ATOM 0 HE1 PHE A 42 8.124 0.290 2.919 1.00 0.28 H new ATOM 0 HE2 PHE A 42 12.272 -0.490 3.551 1.00 0.31 H new ATOM 0 HZ PHE A 42 10.351 1.068 3.642 1.00 0.32 H new ATOM 642 N GLN A 43 9.108 -5.992 -0.707 1.00 0.37 N ATOM 643 CA GLN A 43 9.636 -7.149 -1.416 1.00 0.48 C ATOM 644 C GLN A 43 10.199 -6.761 -2.782 1.00 1.01 C ATOM 645 O GLN A 43 11.012 -7.482 -3.364 1.00 1.03 O ATOM 646 CB GLN A 43 8.555 -8.238 -1.556 1.00 0.68 C ATOM 647 CG GLN A 43 8.045 -8.454 -2.984 1.00 1.15 C ATOM 648 CD GLN A 43 6.914 -7.530 -3.444 1.00 1.34 C ATOM 649 OE1 GLN A 43 6.873 -7.141 -4.610 1.00 2.22 O ATOM 650 NE2 GLN A 43 5.955 -7.229 -2.578 1.00 1.11 N ATOM 0 H GLN A 43 8.104 -6.032 -0.529 1.00 0.37 H new ATOM 0 HA GLN A 43 10.459 -7.553 -0.827 1.00 0.48 H new ATOM 0 HB2 GLN A 43 8.957 -9.180 -1.182 1.00 0.68 H new ATOM 0 HB3 GLN A 43 7.710 -7.976 -0.919 1.00 0.68 H new ATOM 0 HG2 GLN A 43 8.884 -8.336 -3.669 1.00 1.15 H new ATOM 0 HG3 GLN A 43 7.703 -9.485 -3.074 1.00 1.15 H new ATOM 0 HE21 GLN A 43 6.013 -7.564 -1.616 1.00 1.11 H new ATOM 0 HE22 GLN A 43 5.160 -6.663 -2.874 1.00 1.11 H new ATOM 659 N SER A 44 9.772 -5.621 -3.280 1.00 1.58 N ATOM 660 CA SER A 44 10.262 -5.115 -4.552 1.00 2.26 C ATOM 661 C SER A 44 11.156 -3.900 -4.322 1.00 2.35 C ATOM 662 O SER A 44 10.642 -2.762 -4.317 1.00 2.64 O ATOM 663 CB SER A 44 9.089 -4.770 -5.479 1.00 2.99 C ATOM 664 OG SER A 44 8.165 -3.906 -4.839 1.00 3.51 O ATOM 665 OXT SER A 44 12.375 -4.092 -4.114 1.00 2.76 O ATOM 0 H SER A 44 9.084 -5.022 -2.824 1.00 1.58 H new ATOM 0 HA SER A 44 10.856 -5.890 -5.037 1.00 2.26 H new ATOM 0 HB2 SER A 44 9.466 -4.296 -6.385 1.00 2.99 H new ATOM 0 HB3 SER A 44 8.583 -5.686 -5.785 1.00 2.99 H new ATOM 0 HG SER A 44 8.651 -3.190 -4.379 1.00 3.51 H new TER 671 SER A 44