USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=11 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 Set 1.1: A 2 SER OG : rot -100:sc= 0.497 USER MOD Set 1.2: A 4 THR OG1 : rot 110:sc= 1.51 USER MOD Single : A 1 GLY N :NH3+ -120:sc= 0.0976 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 THR OG1 : rot -13:sc= 0.632 USER MOD Single : A 11 LYS NZ :NH3+ 171:sc= 1.13 (180deg=1.05) USER MOD Single : A 12 GLN : amide:sc= -0.707! K(o=-0.71!,f=0) USER MOD Single : A 14 MET CE :methyl 160:sc= -6.45! (180deg=-7.05!) USER MOD Single : A 25 LYS NZ :NH3+ -168:sc= -0.0151 (180deg=-0.171) USER MOD Single : A 28 LYS NZ :NH3+ 134:sc= 0 (180deg=-0.18) USER MOD Single : A 29 GLN : amide:sc= -7.95! C(o=-7.9!,f=-4.7!) USER MOD Single : A 30 THR OG1 : rot 146:sc= -2.22! USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 ASN : amide:sc= -5.98! C(o=-6!,f=-5.6!) USER MOD Single : A 39 SER OG : rot 78:sc= 0.00672 USER MOD Single : A 43 GLN : amide:sc= -1.43 K(o=-1.4,f=-0.31) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.290 4.392 -0.218 1.00 5.68 N ATOM 2 CA GLY A 1 -14.846 4.190 -0.478 1.00 4.90 C ATOM 3 C GLY A 1 -14.436 2.750 -0.283 1.00 3.69 C ATOM 4 O GLY A 1 -15.285 1.877 -0.121 1.00 3.47 O ATOM 0 H1 GLY A 1 -16.750 4.757 -1.076 1.00 5.68 H new ATOM 0 H2 GLY A 1 -16.725 3.486 0.049 1.00 5.68 H new ATOM 0 H3 GLY A 1 -16.411 5.075 0.557 1.00 5.68 H new ATOM 0 HA2 GLY A 1 -14.614 4.499 -1.497 1.00 4.90 H new ATOM 0 HA3 GLY A 1 -14.264 4.827 0.189 1.00 4.90 H new ATOM 10 N SER A 2 -13.138 2.499 -0.306 1.00 3.37 N ATOM 11 CA SER A 2 -12.609 1.179 -0.012 1.00 2.65 C ATOM 12 C SER A 2 -11.356 1.334 0.837 1.00 2.25 C ATOM 13 O SER A 2 -10.446 2.086 0.481 1.00 2.83 O ATOM 14 CB SER A 2 -12.300 0.409 -1.303 1.00 3.48 C ATOM 15 OG SER A 2 -11.960 -0.944 -1.033 1.00 4.13 O ATOM 0 H SER A 2 -12.428 3.197 -0.527 1.00 3.37 H new ATOM 0 HA SER A 2 -13.355 0.604 0.537 1.00 2.65 H new ATOM 0 HB2 SER A 2 -13.166 0.443 -1.964 1.00 3.48 H new ATOM 0 HB3 SER A 2 -11.478 0.894 -1.829 1.00 3.48 H new ATOM 0 HG SER A 2 -10.986 -1.050 -1.067 1.00 4.13 H new ATOM 21 N ALA A 3 -11.313 0.630 1.956 1.00 1.83 N ATOM 22 CA ALA A 3 -10.252 0.814 2.934 1.00 1.72 C ATOM 23 C ALA A 3 -9.073 -0.117 2.676 1.00 1.32 C ATOM 24 O ALA A 3 -8.339 -0.474 3.596 1.00 1.36 O ATOM 25 CB ALA A 3 -10.800 0.606 4.333 1.00 2.19 C ATOM 0 H ALA A 3 -12.003 -0.077 2.211 1.00 1.83 H new ATOM 0 HA ALA A 3 -9.882 1.835 2.840 1.00 1.72 H new ATOM 0 HB1 ALA A 3 -10.001 0.745 5.061 1.00 2.19 H new ATOM 0 HB2 ALA A 3 -11.594 1.328 4.524 1.00 2.19 H new ATOM 0 HB3 ALA A 3 -11.199 -0.404 4.421 1.00 2.19 H new ATOM 31 N THR A 4 -8.904 -0.516 1.427 1.00 1.04 N ATOM 32 CA THR A 4 -7.776 -1.342 1.037 1.00 0.68 C ATOM 33 C THR A 4 -6.597 -0.507 0.612 1.00 0.46 C ATOM 34 O THR A 4 -5.526 -0.505 1.209 1.00 0.57 O ATOM 35 CB THR A 4 -8.186 -2.281 -0.106 1.00 0.56 C ATOM 36 OG1 THR A 4 -9.035 -1.567 -1.016 1.00 0.85 O ATOM 37 CG2 THR A 4 -8.911 -3.506 0.428 1.00 0.64 C ATOM 0 H THR A 4 -9.537 -0.280 0.663 1.00 1.04 H new ATOM 0 HA THR A 4 -7.477 -1.928 1.906 1.00 0.68 H new ATOM 0 HB THR A 4 -7.289 -2.621 -0.623 1.00 0.56 H new ATOM 0 HG1 THR A 4 -8.556 -1.412 -1.857 1.00 0.85 H new ATOM 0 HG21 THR A 4 -9.190 -4.154 -0.403 1.00 0.64 H new ATOM 0 HG22 THR A 4 -8.255 -4.049 1.108 1.00 0.64 H new ATOM 0 HG23 THR A 4 -9.808 -3.194 0.962 1.00 0.64 H new ATOM 45 N PHE A 5 -6.870 0.220 -0.405 1.00 0.30 N ATOM 46 CA PHE A 5 -5.933 1.112 -1.068 1.00 0.28 C ATOM 47 C PHE A 5 -6.380 2.602 -1.067 1.00 0.40 C ATOM 48 O PHE A 5 -6.360 3.253 -2.110 1.00 0.56 O ATOM 49 CB PHE A 5 -6.005 0.707 -2.488 1.00 0.41 C ATOM 50 CG PHE A 5 -6.066 -0.752 -2.681 1.00 0.38 C ATOM 51 CD1 PHE A 5 -5.201 -1.520 -2.000 1.00 0.29 C ATOM 52 CD2 PHE A 5 -7.006 -1.364 -3.495 1.00 0.49 C ATOM 53 CE1 PHE A 5 -5.230 -2.826 -2.081 1.00 0.29 C ATOM 54 CE2 PHE A 5 -7.028 -2.743 -3.588 1.00 0.51 C ATOM 55 CZ PHE A 5 -6.113 -3.466 -2.848 1.00 0.41 C ATOM 0 H PHE A 5 -7.794 0.226 -0.837 1.00 0.30 H new ATOM 0 HA PHE A 5 -4.965 1.043 -0.571 1.00 0.28 H new ATOM 0 HB2 PHE A 5 -6.884 1.163 -2.943 1.00 0.41 H new ATOM 0 HB3 PHE A 5 -5.134 1.099 -3.014 1.00 0.41 H new ATOM 0 HD1 PHE A 5 -4.462 -1.048 -1.369 1.00 0.29 H new ATOM 0 HD2 PHE A 5 -7.715 -0.769 -4.052 1.00 0.49 H new ATOM 0 HE1 PHE A 5 -4.517 -3.402 -1.510 1.00 0.29 H new ATOM 0 HE2 PHE A 5 -7.743 -3.243 -4.224 1.00 0.51 H new ATOM 0 HZ PHE A 5 -6.113 -4.545 -2.890 1.00 0.41 H new ATOM 65 N PRO A 6 -6.838 3.130 0.057 1.00 0.47 N ATOM 66 CA PRO A 6 -7.183 4.532 0.230 1.00 0.61 C ATOM 67 C PRO A 6 -5.973 5.432 0.368 1.00 0.46 C ATOM 68 O PRO A 6 -4.882 4.989 0.724 1.00 0.48 O ATOM 69 CB PRO A 6 -7.992 4.527 1.510 1.00 0.79 C ATOM 70 CG PRO A 6 -7.503 3.381 2.238 1.00 0.74 C ATOM 71 CD PRO A 6 -7.184 2.366 1.199 1.00 0.64 C ATOM 0 HA PRO A 6 -7.715 4.927 -0.636 1.00 0.61 H new ATOM 0 HB2 PRO A 6 -7.848 5.448 2.075 1.00 0.79 H new ATOM 0 HB3 PRO A 6 -9.059 4.442 1.305 1.00 0.79 H new ATOM 0 HG2 PRO A 6 -6.620 3.635 2.825 1.00 0.74 H new ATOM 0 HG3 PRO A 6 -8.253 3.008 2.936 1.00 0.74 H new ATOM 0 HD2 PRO A 6 -6.361 1.722 1.511 1.00 0.64 H new ATOM 0 HD3 PRO A 6 -8.038 1.718 1.000 1.00 0.64 H new ATOM 79 N GLU A 7 -6.200 6.715 0.125 1.00 0.39 N ATOM 80 CA GLU A 7 -5.152 7.720 0.110 1.00 0.36 C ATOM 81 C GLU A 7 -4.361 7.735 1.409 1.00 0.32 C ATOM 82 O GLU A 7 -3.183 8.070 1.410 1.00 0.38 O ATOM 83 CB GLU A 7 -5.773 9.090 -0.142 1.00 0.54 C ATOM 84 CG GLU A 7 -6.260 9.294 -1.565 1.00 0.88 C ATOM 85 CD GLU A 7 -5.121 9.519 -2.534 1.00 1.77 C ATOM 86 OE1 GLU A 7 -4.561 10.630 -2.561 1.00 2.46 O ATOM 87 OE2 GLU A 7 -4.775 8.570 -3.263 1.00 2.36 O ATOM 0 H GLU A 7 -7.129 7.090 -0.069 1.00 0.39 H new ATOM 0 HA GLU A 7 -4.455 7.473 -0.691 1.00 0.36 H new ATOM 0 HB2 GLU A 7 -6.611 9.229 0.541 1.00 0.54 H new ATOM 0 HB3 GLU A 7 -5.038 9.860 0.094 1.00 0.54 H new ATOM 0 HG2 GLU A 7 -6.834 8.422 -1.879 1.00 0.88 H new ATOM 0 HG3 GLU A 7 -6.935 10.149 -1.597 1.00 0.88 H new ATOM 94 N GLN A 8 -5.017 7.388 2.511 1.00 0.40 N ATOM 95 CA GLN A 8 -4.342 7.265 3.799 1.00 0.58 C ATOM 96 C GLN A 8 -3.136 6.351 3.670 1.00 0.56 C ATOM 97 O GLN A 8 -1.995 6.760 3.883 1.00 0.60 O ATOM 98 CB GLN A 8 -5.279 6.674 4.853 1.00 0.78 C ATOM 99 CG GLN A 8 -6.744 6.823 4.522 1.00 1.62 C ATOM 100 CD GLN A 8 -7.648 6.484 5.690 1.00 1.94 C ATOM 101 OE1 GLN A 8 -8.071 5.341 5.848 1.00 2.74 O ATOM 102 NE2 GLN A 8 -7.938 7.470 6.523 1.00 1.96 N ATOM 0 H GLN A 8 -6.017 7.187 2.539 1.00 0.40 H new ATOM 0 HA GLN A 8 -4.031 8.264 4.106 1.00 0.58 H new ATOM 0 HB2 GLN A 8 -5.050 5.615 4.976 1.00 0.78 H new ATOM 0 HB3 GLN A 8 -5.082 7.156 5.811 1.00 0.78 H new ATOM 0 HG2 GLN A 8 -6.938 7.848 4.204 1.00 1.62 H new ATOM 0 HG3 GLN A 8 -6.989 6.176 3.679 1.00 1.62 H new ATOM 0 HE21 GLN A 8 -7.566 8.405 6.356 1.00 1.96 H new ATOM 0 HE22 GLN A 8 -8.533 7.295 7.333 1.00 1.96 H new ATOM 111 N THR A 9 -3.410 5.113 3.303 1.00 0.57 N ATOM 112 CA THR A 9 -2.412 4.096 3.192 1.00 0.61 C ATOM 113 C THR A 9 -1.523 4.329 1.996 1.00 0.45 C ATOM 114 O THR A 9 -0.322 4.072 2.031 1.00 0.45 O ATOM 115 CB THR A 9 -3.067 2.716 3.107 1.00 0.77 C ATOM 116 OG1 THR A 9 -3.994 2.671 2.018 1.00 0.71 O ATOM 117 CG2 THR A 9 -3.792 2.380 4.398 1.00 0.91 C ATOM 0 H THR A 9 -4.351 4.793 3.073 1.00 0.57 H new ATOM 0 HA THR A 9 -1.789 4.138 4.086 1.00 0.61 H new ATOM 0 HB THR A 9 -2.278 1.982 2.943 1.00 0.77 H new ATOM 0 HG1 THR A 9 -4.165 3.581 1.696 1.00 0.71 H new ATOM 0 HG21 THR A 9 -4.249 1.394 4.313 1.00 0.91 H new ATOM 0 HG22 THR A 9 -3.082 2.380 5.225 1.00 0.91 H new ATOM 0 HG23 THR A 9 -4.566 3.124 4.585 1.00 0.91 H new ATOM 125 N ILE A 10 -2.136 4.833 0.953 1.00 0.35 N ATOM 126 CA ILE A 10 -1.439 5.204 -0.254 1.00 0.29 C ATOM 127 C ILE A 10 -0.324 6.154 0.063 1.00 0.19 C ATOM 128 O ILE A 10 0.834 5.866 -0.182 1.00 0.20 O ATOM 129 CB ILE A 10 -2.391 5.864 -1.254 1.00 0.37 C ATOM 130 CG1 ILE A 10 -3.317 4.819 -1.846 1.00 0.56 C ATOM 131 CG2 ILE A 10 -1.618 6.564 -2.347 1.00 0.57 C ATOM 132 CD1 ILE A 10 -4.322 5.395 -2.794 1.00 0.94 C ATOM 0 H ILE A 10 -3.142 4.999 0.918 1.00 0.35 H new ATOM 0 HA ILE A 10 -1.033 4.295 -0.698 1.00 0.29 H new ATOM 0 HB ILE A 10 -2.986 6.612 -0.730 1.00 0.37 H new ATOM 0 HG12 ILE A 10 -2.722 4.069 -2.368 1.00 0.56 H new ATOM 0 HG13 ILE A 10 -3.840 4.306 -1.039 1.00 0.56 H new ATOM 0 HG21 ILE A 10 -2.315 7.026 -3.047 1.00 0.57 H new ATOM 0 HG22 ILE A 10 -0.982 7.332 -1.908 1.00 0.57 H new ATOM 0 HG23 ILE A 10 -0.999 5.839 -2.876 1.00 0.57 H new ATOM 0 HD11 ILE A 10 -4.954 4.597 -3.183 1.00 0.94 H new ATOM 0 HD12 ILE A 10 -4.940 6.125 -2.270 1.00 0.94 H new ATOM 0 HD13 ILE A 10 -3.805 5.884 -3.620 1.00 0.94 H new ATOM 144 N LYS A 11 -0.668 7.246 0.684 1.00 0.24 N ATOM 145 CA LYS A 11 0.290 8.270 0.969 1.00 0.32 C ATOM 146 C LYS A 11 1.289 7.820 2.002 1.00 0.34 C ATOM 147 O LYS A 11 2.404 8.300 2.001 1.00 0.38 O ATOM 148 CB LYS A 11 -0.407 9.559 1.346 1.00 0.47 C ATOM 149 CG LYS A 11 -1.171 10.144 0.171 1.00 0.54 C ATOM 150 CD LYS A 11 -2.161 11.209 0.613 1.00 0.72 C ATOM 151 CE LYS A 11 -2.216 12.380 -0.360 1.00 1.43 C ATOM 152 NZ LYS A 11 -2.515 11.958 -1.755 1.00 2.14 N ATOM 0 H LYS A 11 -1.615 7.449 1.004 1.00 0.24 H new ATOM 0 HA LYS A 11 0.864 8.470 0.064 1.00 0.32 H new ATOM 0 HB2 LYS A 11 -1.094 9.374 2.172 1.00 0.47 H new ATOM 0 HB3 LYS A 11 0.329 10.282 1.699 1.00 0.47 H new ATOM 0 HG2 LYS A 11 -0.467 10.575 -0.541 1.00 0.54 H new ATOM 0 HG3 LYS A 11 -1.703 9.347 -0.349 1.00 0.54 H new ATOM 0 HD2 LYS A 11 -3.153 10.766 0.703 1.00 0.72 H new ATOM 0 HD3 LYS A 11 -1.884 11.573 1.602 1.00 0.72 H new ATOM 0 HE2 LYS A 11 -2.977 13.087 -0.028 1.00 1.43 H new ATOM 0 HE3 LYS A 11 -1.262 12.907 -0.341 1.00 1.43 H new ATOM 0 HZ1 LYS A 11 -2.691 12.798 -2.342 1.00 2.14 H new ATOM 0 HZ2 LYS A 11 -1.705 11.431 -2.139 1.00 2.14 H new ATOM 0 HZ3 LYS A 11 -3.358 11.349 -1.760 1.00 2.14 H new ATOM 166 N GLN A 12 0.891 6.920 2.891 1.00 0.37 N ATOM 167 CA GLN A 12 1.790 6.340 3.831 1.00 0.44 C ATOM 168 C GLN A 12 2.878 5.494 3.147 1.00 0.35 C ATOM 169 O GLN A 12 4.054 5.503 3.535 1.00 0.37 O ATOM 170 CB GLN A 12 0.937 5.517 4.765 1.00 0.55 C ATOM 171 CG GLN A 12 0.369 6.329 5.884 1.00 0.70 C ATOM 172 CD GLN A 12 -0.522 5.532 6.806 1.00 1.45 C ATOM 173 OE1 GLN A 12 -0.068 4.950 7.789 1.00 1.98 O ATOM 174 NE2 GLN A 12 -1.801 5.508 6.489 1.00 2.14 N ATOM 0 H GLN A 12 -0.069 6.583 2.966 1.00 0.37 H new ATOM 0 HA GLN A 12 2.338 7.110 4.375 1.00 0.44 H new ATOM 0 HB2 GLN A 12 0.123 5.060 4.202 1.00 0.55 H new ATOM 0 HB3 GLN A 12 1.535 4.704 5.177 1.00 0.55 H new ATOM 0 HG2 GLN A 12 1.186 6.760 6.462 1.00 0.70 H new ATOM 0 HG3 GLN A 12 -0.200 7.160 5.468 1.00 0.70 H new ATOM 0 HE21 GLN A 12 -2.131 6.007 5.663 1.00 2.14 H new ATOM 0 HE22 GLN A 12 -2.461 4.991 7.070 1.00 2.14 H new ATOM 183 N LEU A 13 2.509 4.787 2.104 1.00 0.30 N ATOM 184 CA LEU A 13 3.444 3.936 1.430 1.00 0.30 C ATOM 185 C LEU A 13 4.204 4.728 0.400 1.00 0.24 C ATOM 186 O LEU A 13 5.403 4.558 0.225 1.00 0.29 O ATOM 187 CB LEU A 13 2.700 2.787 0.817 1.00 0.39 C ATOM 188 CG LEU A 13 1.884 2.021 1.834 1.00 0.49 C ATOM 189 CD1 LEU A 13 1.200 0.839 1.194 1.00 0.60 C ATOM 190 CD2 LEU A 13 2.746 1.573 3.005 1.00 0.53 C ATOM 0 H LEU A 13 1.568 4.789 1.709 1.00 0.30 H new ATOM 0 HA LEU A 13 4.173 3.535 2.135 1.00 0.30 H new ATOM 0 HB2 LEU A 13 2.041 3.161 0.033 1.00 0.39 H new ATOM 0 HB3 LEU A 13 3.410 2.111 0.341 1.00 0.39 H new ATOM 0 HG LEU A 13 1.117 2.693 2.219 1.00 0.49 H new ATOM 0 HD11 LEU A 13 0.619 0.304 1.945 1.00 0.60 H new ATOM 0 HD12 LEU A 13 0.536 1.187 0.403 1.00 0.60 H new ATOM 0 HD13 LEU A 13 1.949 0.170 0.771 1.00 0.60 H new ATOM 0 HD21 LEU A 13 2.132 1.025 3.720 1.00 0.53 H new ATOM 0 HD22 LEU A 13 3.545 0.927 2.642 1.00 0.53 H new ATOM 0 HD23 LEU A 13 3.179 2.446 3.493 1.00 0.53 H new ATOM 202 N MET A 14 3.498 5.619 -0.268 1.00 0.21 N ATOM 203 CA MET A 14 4.119 6.611 -1.105 1.00 0.28 C ATOM 204 C MET A 14 5.112 7.415 -0.297 1.00 0.26 C ATOM 205 O MET A 14 6.143 7.864 -0.796 1.00 0.34 O ATOM 206 CB MET A 14 3.036 7.504 -1.653 1.00 0.38 C ATOM 207 CG MET A 14 2.160 6.800 -2.648 1.00 0.47 C ATOM 208 SD MET A 14 2.841 5.241 -3.191 1.00 1.34 S ATOM 209 CE MET A 14 1.785 4.095 -2.333 1.00 1.48 C ATOM 0 H MET A 14 2.480 5.671 -0.242 1.00 0.21 H new ATOM 0 HA MET A 14 4.657 6.137 -1.926 1.00 0.28 H new ATOM 0 HB2 MET A 14 2.423 7.873 -0.831 1.00 0.38 H new ATOM 0 HB3 MET A 14 3.491 8.374 -2.126 1.00 0.38 H new ATOM 0 HG2 MET A 14 1.180 6.628 -2.204 1.00 0.47 H new ATOM 0 HG3 MET A 14 2.009 7.446 -3.513 1.00 0.47 H new ATOM 0 HE1 MET A 14 1.834 3.121 -2.820 1.00 1.48 H new ATOM 0 HE2 MET A 14 2.115 4.001 -1.298 1.00 1.48 H new ATOM 0 HE3 MET A 14 0.758 4.460 -2.354 1.00 1.48 H new ATOM 219 N ASP A 15 4.767 7.574 0.961 1.00 0.24 N ATOM 220 CA ASP A 15 5.617 8.208 1.948 1.00 0.32 C ATOM 221 C ASP A 15 6.946 7.481 2.078 1.00 0.28 C ATOM 222 O ASP A 15 7.980 8.122 2.263 1.00 0.34 O ATOM 223 CB ASP A 15 4.892 8.237 3.290 1.00 0.40 C ATOM 224 CG ASP A 15 5.741 8.758 4.430 1.00 0.57 C ATOM 225 OD1 ASP A 15 5.827 9.992 4.595 1.00 0.78 O ATOM 226 OD2 ASP A 15 6.342 7.937 5.157 1.00 0.68 O ATOM 0 H ASP A 15 3.871 7.261 1.335 1.00 0.24 H new ATOM 0 HA ASP A 15 5.830 9.227 1.625 1.00 0.32 H new ATOM 0 HB2 ASP A 15 4.002 8.859 3.198 1.00 0.40 H new ATOM 0 HB3 ASP A 15 4.554 7.229 3.532 1.00 0.40 H new ATOM 231 N LEU A 16 6.948 6.146 1.967 1.00 0.23 N ATOM 232 CA LEU A 16 8.191 5.414 2.035 1.00 0.25 C ATOM 233 C LEU A 16 8.993 5.573 0.738 1.00 0.21 C ATOM 234 O LEU A 16 10.152 5.163 0.659 1.00 0.27 O ATOM 235 CB LEU A 16 7.888 3.958 2.288 1.00 0.36 C ATOM 236 CG LEU A 16 6.779 3.703 3.289 1.00 0.46 C ATOM 237 CD1 LEU A 16 6.391 2.251 3.276 1.00 1.38 C ATOM 238 CD2 LEU A 16 7.181 4.157 4.686 1.00 1.24 C ATOM 0 H LEU A 16 6.115 5.573 1.833 1.00 0.23 H new ATOM 0 HA LEU A 16 8.796 5.812 2.850 1.00 0.25 H new ATOM 0 HB2 LEU A 16 7.619 3.488 1.342 1.00 0.36 H new ATOM 0 HB3 LEU A 16 8.796 3.469 2.641 1.00 0.36 H new ATOM 0 HG LEU A 16 5.910 4.292 2.996 1.00 0.46 H new ATOM 0 HD11 LEU A 16 5.594 2.081 3.999 1.00 1.38 H new ATOM 0 HD12 LEU A 16 6.042 1.976 2.280 1.00 1.38 H new ATOM 0 HD13 LEU A 16 7.255 1.641 3.539 1.00 1.38 H new ATOM 0 HD21 LEU A 16 6.365 3.961 5.381 1.00 1.24 H new ATOM 0 HD22 LEU A 16 8.069 3.610 5.005 1.00 1.24 H new ATOM 0 HD23 LEU A 16 7.398 5.225 4.673 1.00 1.24 H new ATOM 250 N GLY A 17 8.363 6.168 -0.276 1.00 0.20 N ATOM 251 CA GLY A 17 9.040 6.419 -1.538 1.00 0.22 C ATOM 252 C GLY A 17 8.580 5.499 -2.654 1.00 0.18 C ATOM 253 O GLY A 17 9.355 5.172 -3.555 1.00 0.32 O ATOM 0 H GLY A 17 7.393 6.481 -0.244 1.00 0.20 H new ATOM 0 HA2 GLY A 17 8.870 7.454 -1.835 1.00 0.22 H new ATOM 0 HA3 GLY A 17 10.114 6.300 -1.397 1.00 0.22 H new ATOM 257 N PHE A 18 7.328 5.067 -2.594 1.00 0.15 N ATOM 258 CA PHE A 18 6.790 4.133 -3.571 1.00 0.14 C ATOM 259 C PHE A 18 5.783 4.778 -4.509 1.00 0.17 C ATOM 260 O PHE A 18 5.394 5.932 -4.324 1.00 0.28 O ATOM 261 CB PHE A 18 6.142 3.015 -2.802 1.00 0.19 C ATOM 262 CG PHE A 18 7.111 2.352 -1.959 1.00 0.22 C ATOM 263 CD1 PHE A 18 8.286 1.813 -2.445 1.00 0.30 C ATOM 264 CD2 PHE A 18 6.845 2.309 -0.666 1.00 0.28 C ATOM 265 CE1 PHE A 18 9.164 1.231 -1.568 1.00 0.39 C ATOM 266 CE2 PHE A 18 7.675 1.760 0.196 1.00 0.36 C ATOM 267 CZ PHE A 18 8.840 1.216 -0.230 1.00 0.41 C ATOM 0 H PHE A 18 6.663 5.351 -1.874 1.00 0.15 H new ATOM 0 HA PHE A 18 7.600 3.772 -4.204 1.00 0.14 H new ATOM 0 HB2 PHE A 18 5.329 3.409 -2.192 1.00 0.19 H new ATOM 0 HB3 PHE A 18 5.702 2.297 -3.494 1.00 0.19 H new ATOM 0 HD1 PHE A 18 8.510 1.850 -3.501 1.00 0.30 H new ATOM 0 HD2 PHE A 18 5.921 2.736 -0.306 1.00 0.28 H new ATOM 0 HE1 PHE A 18 10.088 0.795 -1.918 1.00 0.39 H new ATOM 0 HE2 PHE A 18 7.426 1.743 1.247 1.00 0.36 H new ATOM 0 HZ PHE A 18 9.517 0.769 0.483 1.00 0.41 H new ATOM 277 N PRO A 19 5.397 4.046 -5.565 1.00 0.16 N ATOM 278 CA PRO A 19 4.294 4.402 -6.447 1.00 0.20 C ATOM 279 C PRO A 19 2.948 3.974 -5.881 1.00 0.19 C ATOM 280 O PRO A 19 2.859 3.100 -5.023 1.00 0.23 O ATOM 281 CB PRO A 19 4.598 3.579 -7.669 1.00 0.28 C ATOM 282 CG PRO A 19 5.053 2.326 -7.083 1.00 0.27 C ATOM 283 CD PRO A 19 5.990 2.762 -5.981 1.00 0.20 C ATOM 0 HA PRO A 19 4.219 5.477 -6.613 1.00 0.20 H new ATOM 0 HB2 PRO A 19 3.718 3.440 -8.297 1.00 0.28 H new ATOM 0 HB3 PRO A 19 5.364 4.040 -8.292 1.00 0.28 H new ATOM 0 HG2 PRO A 19 4.220 1.742 -6.692 1.00 0.27 H new ATOM 0 HG3 PRO A 19 5.562 1.703 -7.818 1.00 0.27 H new ATOM 0 HD2 PRO A 19 6.020 2.042 -5.163 1.00 0.20 H new ATOM 0 HD3 PRO A 19 7.013 2.882 -6.338 1.00 0.20 H new ATOM 291 N ARG A 20 1.915 4.529 -6.453 1.00 0.20 N ATOM 292 CA ARG A 20 0.546 4.284 -6.048 1.00 0.18 C ATOM 293 C ARG A 20 0.185 2.839 -6.303 1.00 0.16 C ATOM 294 O ARG A 20 -0.536 2.202 -5.532 1.00 0.15 O ATOM 295 CB ARG A 20 -0.350 5.197 -6.861 1.00 0.21 C ATOM 296 CG ARG A 20 -1.813 4.905 -6.711 1.00 0.25 C ATOM 297 CD ARG A 20 -2.643 5.945 -7.436 1.00 0.40 C ATOM 298 NE ARG A 20 -4.071 5.816 -7.165 1.00 0.63 N ATOM 299 CZ ARG A 20 -4.921 5.171 -7.959 1.00 1.08 C ATOM 300 NH1 ARG A 20 -4.472 4.500 -9.015 1.00 1.68 N ATOM 301 NH2 ARG A 20 -6.220 5.186 -7.691 1.00 1.25 N ATOM 0 H ARG A 20 1.997 5.181 -7.233 1.00 0.20 H new ATOM 0 HA ARG A 20 0.422 4.484 -4.984 1.00 0.18 H new ATOM 0 HB2 ARG A 20 -0.164 6.230 -6.566 1.00 0.21 H new ATOM 0 HB3 ARG A 20 -0.079 5.113 -7.913 1.00 0.21 H new ATOM 0 HG2 ARG A 20 -2.034 3.914 -7.108 1.00 0.25 H new ATOM 0 HG3 ARG A 20 -2.080 4.891 -5.654 1.00 0.25 H new ATOM 0 HD2 ARG A 20 -2.310 6.940 -7.141 1.00 0.40 H new ATOM 0 HD3 ARG A 20 -2.472 5.857 -8.509 1.00 0.40 H new ATOM 0 HE ARG A 20 -4.439 6.246 -6.316 1.00 0.63 H new ATOM 0 HH11 ARG A 20 -3.473 4.479 -9.219 1.00 1.68 H new ATOM 0 HH12 ARG A 20 -5.127 4.006 -9.622 1.00 1.68 H new ATOM 0 HH21 ARG A 20 -6.567 5.692 -6.876 1.00 1.25 H new ATOM 0 HH22 ARG A 20 -6.872 4.691 -8.300 1.00 1.25 H new ATOM 315 N ASP A 21 0.705 2.348 -7.404 1.00 0.19 N ATOM 316 CA ASP A 21 0.571 0.946 -7.777 1.00 0.21 C ATOM 317 C ASP A 21 1.038 0.044 -6.643 1.00 0.19 C ATOM 318 O ASP A 21 0.486 -1.030 -6.430 1.00 0.21 O ATOM 319 CB ASP A 21 1.387 0.643 -9.037 1.00 0.30 C ATOM 320 CG ASP A 21 0.791 1.254 -10.288 1.00 1.14 C ATOM 321 OD1 ASP A 21 0.614 2.489 -10.330 1.00 2.00 O ATOM 322 OD2 ASP A 21 0.490 0.498 -11.235 1.00 1.22 O ATOM 0 H ASP A 21 1.236 2.906 -8.073 1.00 0.19 H new ATOM 0 HA ASP A 21 -0.482 0.752 -7.978 1.00 0.21 H new ATOM 0 HB2 ASP A 21 2.402 1.017 -8.905 1.00 0.30 H new ATOM 0 HB3 ASP A 21 1.459 -0.437 -9.166 1.00 0.30 H new ATOM 327 N ALA A 22 2.047 0.499 -5.905 1.00 0.19 N ATOM 328 CA ALA A 22 2.621 -0.287 -4.823 1.00 0.19 C ATOM 329 C ALA A 22 1.645 -0.440 -3.664 1.00 0.16 C ATOM 330 O ALA A 22 1.628 -1.480 -3.011 1.00 0.18 O ATOM 331 CB ALA A 22 3.920 0.333 -4.344 1.00 0.22 C ATOM 0 H ALA A 22 2.483 1.411 -6.039 1.00 0.19 H new ATOM 0 HA ALA A 22 2.831 -1.282 -5.214 1.00 0.19 H new ATOM 0 HB1 ALA A 22 4.334 -0.269 -3.535 1.00 0.22 H new ATOM 0 HB2 ALA A 22 4.631 0.370 -5.169 1.00 0.22 H new ATOM 0 HB3 ALA A 22 3.729 1.344 -3.983 1.00 0.22 H new ATOM 337 N VAL A 23 0.825 0.582 -3.408 1.00 0.14 N ATOM 338 CA VAL A 23 -0.207 0.470 -2.396 1.00 0.13 C ATOM 339 C VAL A 23 -1.137 -0.636 -2.816 1.00 0.12 C ATOM 340 O VAL A 23 -1.414 -1.564 -2.095 1.00 0.14 O ATOM 341 CB VAL A 23 -0.988 1.799 -2.189 1.00 0.15 C ATOM 342 CG1 VAL A 23 -2.327 1.810 -2.879 1.00 0.17 C ATOM 343 CG2 VAL A 23 -1.186 2.065 -0.727 1.00 0.14 C ATOM 0 H VAL A 23 0.861 1.483 -3.885 1.00 0.14 H new ATOM 0 HA VAL A 23 0.258 0.246 -1.436 1.00 0.13 H new ATOM 0 HB VAL A 23 -0.380 2.584 -2.639 1.00 0.15 H new ATOM 0 HG11 VAL A 23 -2.822 2.764 -2.697 1.00 0.17 H new ATOM 0 HG12 VAL A 23 -2.185 1.674 -3.951 1.00 0.17 H new ATOM 0 HG13 VAL A 23 -2.944 1.000 -2.489 1.00 0.17 H new ATOM 0 HG21 VAL A 23 -1.734 2.998 -0.598 1.00 0.14 H new ATOM 0 HG22 VAL A 23 -1.752 1.247 -0.282 1.00 0.14 H new ATOM 0 HG23 VAL A 23 -0.216 2.143 -0.237 1.00 0.14 H new ATOM 353 N VAL A 24 -1.547 -0.564 -4.030 1.00 0.12 N ATOM 354 CA VAL A 24 -2.494 -1.508 -4.536 1.00 0.13 C ATOM 355 C VAL A 24 -1.930 -2.914 -4.598 1.00 0.15 C ATOM 356 O VAL A 24 -2.601 -3.851 -4.195 1.00 0.19 O ATOM 357 CB VAL A 24 -3.011 -1.051 -5.896 1.00 0.17 C ATOM 358 CG1 VAL A 24 -3.712 -2.188 -6.617 1.00 0.21 C ATOM 359 CG2 VAL A 24 -3.947 0.127 -5.714 1.00 0.20 C ATOM 0 H VAL A 24 -1.243 0.141 -4.701 1.00 0.12 H new ATOM 0 HA VAL A 24 -3.331 -1.547 -3.839 1.00 0.13 H new ATOM 0 HB VAL A 24 -2.165 -0.741 -6.509 1.00 0.17 H new ATOM 0 HG11 VAL A 24 -4.072 -1.838 -7.584 1.00 0.21 H new ATOM 0 HG12 VAL A 24 -3.012 -3.011 -6.766 1.00 0.21 H new ATOM 0 HG13 VAL A 24 -4.555 -2.533 -6.019 1.00 0.21 H new ATOM 0 HG21 VAL A 24 -4.316 0.452 -6.687 1.00 0.20 H new ATOM 0 HG22 VAL A 24 -4.788 -0.170 -5.088 1.00 0.20 H new ATOM 0 HG23 VAL A 24 -3.411 0.947 -5.236 1.00 0.20 H new ATOM 369 N LYS A 25 -0.702 -3.059 -5.058 1.00 0.15 N ATOM 370 CA LYS A 25 -0.081 -4.370 -5.114 1.00 0.17 C ATOM 371 C LYS A 25 0.044 -4.944 -3.712 1.00 0.17 C ATOM 372 O LYS A 25 -0.272 -6.112 -3.466 1.00 0.20 O ATOM 373 CB LYS A 25 1.297 -4.283 -5.768 1.00 0.22 C ATOM 374 CG LYS A 25 1.249 -3.850 -7.220 1.00 0.32 C ATOM 375 CD LYS A 25 2.632 -3.535 -7.752 1.00 1.06 C ATOM 376 CE LYS A 25 2.586 -3.117 -9.214 1.00 1.36 C ATOM 377 NZ LYS A 25 2.089 -4.209 -10.097 1.00 2.00 N ATOM 0 H LYS A 25 -0.119 -2.294 -5.396 1.00 0.15 H new ATOM 0 HA LYS A 25 -0.709 -5.027 -5.715 1.00 0.17 H new ATOM 0 HB2 LYS A 25 1.913 -3.580 -5.207 1.00 0.22 H new ATOM 0 HB3 LYS A 25 1.784 -5.256 -5.703 1.00 0.22 H new ATOM 0 HG2 LYS A 25 0.798 -4.639 -7.821 1.00 0.32 H new ATOM 0 HG3 LYS A 25 0.612 -2.971 -7.318 1.00 0.32 H new ATOM 0 HD2 LYS A 25 3.078 -2.737 -7.158 1.00 1.06 H new ATOM 0 HD3 LYS A 25 3.273 -4.410 -7.643 1.00 1.06 H new ATOM 0 HE2 LYS A 25 1.941 -2.245 -9.320 1.00 1.36 H new ATOM 0 HE3 LYS A 25 3.583 -2.818 -9.536 1.00 1.36 H new ATOM 0 HZ1 LYS A 25 2.264 -3.958 -11.091 1.00 2.00 H new ATOM 0 HZ2 LYS A 25 2.588 -5.093 -9.870 1.00 2.00 H new ATOM 0 HZ3 LYS A 25 1.068 -4.339 -9.947 1.00 2.00 H new ATOM 391 N ALA A 26 0.433 -4.092 -2.776 1.00 0.18 N ATOM 392 CA ALA A 26 0.783 -4.557 -1.451 1.00 0.21 C ATOM 393 C ALA A 26 -0.445 -4.788 -0.631 1.00 0.18 C ATOM 394 O ALA A 26 -0.584 -5.817 0.030 1.00 0.24 O ATOM 395 CB ALA A 26 1.687 -3.573 -0.750 1.00 0.26 C ATOM 0 H ALA A 26 0.513 -3.084 -2.911 1.00 0.18 H new ATOM 0 HA ALA A 26 1.318 -5.500 -1.563 1.00 0.21 H new ATOM 0 HB1 ALA A 26 1.933 -3.949 0.243 1.00 0.26 H new ATOM 0 HB2 ALA A 26 2.603 -3.445 -1.327 1.00 0.26 H new ATOM 0 HB3 ALA A 26 1.179 -2.613 -0.659 1.00 0.26 H new ATOM 401 N LEU A 27 -1.343 -3.831 -0.699 1.00 0.13 N ATOM 402 CA LEU A 27 -2.536 -3.858 0.080 1.00 0.14 C ATOM 403 C LEU A 27 -3.425 -4.938 -0.495 1.00 0.14 C ATOM 404 O LEU A 27 -4.270 -5.474 0.179 1.00 0.19 O ATOM 405 CB LEU A 27 -3.207 -2.483 0.082 1.00 0.17 C ATOM 406 CG LEU A 27 -2.482 -1.344 0.797 1.00 0.19 C ATOM 407 CD1 LEU A 27 -2.772 -1.372 2.266 1.00 0.75 C ATOM 408 CD2 LEU A 27 -1.019 -1.427 0.589 1.00 0.70 C ATOM 0 H LEU A 27 -1.255 -3.013 -1.302 1.00 0.13 H new ATOM 0 HA LEU A 27 -2.323 -4.088 1.124 1.00 0.14 H new ATOM 0 HB2 LEU A 27 -3.363 -2.184 -0.954 1.00 0.17 H new ATOM 0 HB3 LEU A 27 -4.193 -2.591 0.535 1.00 0.17 H new ATOM 0 HG LEU A 27 -2.847 -0.409 0.372 1.00 0.19 H new ATOM 0 HD11 LEU A 27 -2.246 -0.553 2.756 1.00 0.75 H new ATOM 0 HD12 LEU A 27 -3.844 -1.263 2.427 1.00 0.75 H new ATOM 0 HD13 LEU A 27 -2.437 -2.321 2.685 1.00 0.75 H new ATOM 0 HD21 LEU A 27 -0.530 -0.603 1.110 1.00 0.70 H new ATOM 0 HD22 LEU A 27 -0.649 -2.375 0.981 1.00 0.70 H new ATOM 0 HD23 LEU A 27 -0.799 -1.364 -0.477 1.00 0.70 H new ATOM 420 N LYS A 28 -3.253 -5.225 -1.776 1.00 0.13 N ATOM 421 CA LYS A 28 -3.875 -6.399 -2.359 1.00 0.20 C ATOM 422 C LYS A 28 -3.484 -7.649 -1.592 1.00 0.27 C ATOM 423 O LYS A 28 -4.352 -8.429 -1.206 1.00 0.38 O ATOM 424 CB LYS A 28 -3.487 -6.562 -3.816 1.00 0.25 C ATOM 425 CG LYS A 28 -4.600 -6.211 -4.781 1.00 0.34 C ATOM 426 CD LYS A 28 -4.029 -5.900 -6.145 1.00 1.34 C ATOM 427 CE LYS A 28 -5.103 -5.864 -7.221 1.00 1.74 C ATOM 428 NZ LYS A 28 -6.180 -4.883 -6.921 1.00 2.53 N ATOM 0 H LYS A 28 -2.695 -4.668 -2.423 1.00 0.13 H new ATOM 0 HA LYS A 28 -4.954 -6.259 -2.298 1.00 0.20 H new ATOM 0 HB2 LYS A 28 -2.623 -5.932 -4.026 1.00 0.25 H new ATOM 0 HB3 LYS A 28 -3.179 -7.593 -3.989 1.00 0.25 H new ATOM 0 HG2 LYS A 28 -5.303 -7.041 -4.854 1.00 0.34 H new ATOM 0 HG3 LYS A 28 -5.158 -5.352 -4.408 1.00 0.34 H new ATOM 0 HD2 LYS A 28 -3.517 -4.938 -6.112 1.00 1.34 H new ATOM 0 HD3 LYS A 28 -3.282 -6.650 -6.404 1.00 1.34 H new ATOM 0 HE2 LYS A 28 -4.645 -5.614 -8.178 1.00 1.74 H new ATOM 0 HE3 LYS A 28 -5.540 -6.857 -7.326 1.00 1.74 H new ATOM 0 HZ1 LYS A 28 -6.387 -4.323 -7.773 1.00 2.53 H new ATOM 0 HZ2 LYS A 28 -7.038 -5.390 -6.623 1.00 2.53 H new ATOM 0 HZ3 LYS A 28 -5.869 -4.249 -6.157 1.00 2.53 H new ATOM 442 N GLN A 29 -2.183 -7.854 -1.350 1.00 0.30 N ATOM 443 CA GLN A 29 -1.770 -9.053 -0.674 1.00 0.48 C ATOM 444 C GLN A 29 -2.122 -9.009 0.811 1.00 0.37 C ATOM 445 O GLN A 29 -2.466 -10.026 1.406 1.00 0.49 O ATOM 446 CB GLN A 29 -0.291 -9.213 -0.861 1.00 0.75 C ATOM 447 CG GLN A 29 0.151 -9.033 -2.290 1.00 0.84 C ATOM 448 CD GLN A 29 1.459 -8.305 -2.379 1.00 0.77 C ATOM 449 OE1 GLN A 29 2.283 -8.568 -3.253 1.00 1.50 O ATOM 450 NE2 GLN A 29 1.627 -7.342 -1.496 1.00 0.55 N ATOM 0 H GLN A 29 -1.431 -7.216 -1.610 1.00 0.30 H new ATOM 0 HA GLN A 29 -2.298 -9.906 -1.100 1.00 0.48 H new ATOM 0 HB2 GLN A 29 0.228 -8.489 -0.233 1.00 0.75 H new ATOM 0 HB3 GLN A 29 0.007 -10.204 -0.518 1.00 0.75 H new ATOM 0 HG2 GLN A 29 0.244 -10.008 -2.768 1.00 0.84 H new ATOM 0 HG3 GLN A 29 -0.611 -8.481 -2.840 1.00 0.84 H new ATOM 0 HE21 GLN A 29 0.911 -7.166 -0.791 1.00 0.55 H new ATOM 0 HE22 GLN A 29 2.473 -6.773 -1.517 1.00 0.55 H new ATOM 459 N THR A 30 -2.035 -7.826 1.405 1.00 0.26 N ATOM 460 CA THR A 30 -2.319 -7.653 2.816 1.00 0.27 C ATOM 461 C THR A 30 -3.794 -7.366 3.076 1.00 0.23 C ATOM 462 O THR A 30 -4.222 -7.217 4.221 1.00 0.31 O ATOM 463 CB THR A 30 -1.490 -6.497 3.382 1.00 0.28 C ATOM 464 OG1 THR A 30 -1.796 -5.276 2.695 1.00 0.27 O ATOM 465 CG2 THR A 30 -0.011 -6.793 3.254 1.00 0.33 C ATOM 0 H THR A 30 -1.767 -6.968 0.923 1.00 0.26 H new ATOM 0 HA THR A 30 -2.058 -8.590 3.308 1.00 0.27 H new ATOM 0 HB THR A 30 -1.741 -6.385 4.437 1.00 0.28 H new ATOM 0 HG1 THR A 30 -1.730 -4.524 3.320 1.00 0.27 H new ATOM 0 HG21 THR A 30 0.563 -5.961 3.661 1.00 0.33 H new ATOM 0 HG22 THR A 30 0.227 -7.702 3.806 1.00 0.33 H new ATOM 0 HG23 THR A 30 0.243 -6.929 2.203 1.00 0.33 H new ATOM 473 N ASN A 31 -4.554 -7.287 1.997 1.00 0.19 N ATOM 474 CA ASN A 31 -5.959 -6.903 2.044 1.00 0.19 C ATOM 475 C ASN A 31 -6.147 -5.542 2.716 1.00 0.20 C ATOM 476 O ASN A 31 -6.976 -5.389 3.614 1.00 0.28 O ATOM 477 CB ASN A 31 -6.812 -7.972 2.741 1.00 0.26 C ATOM 478 CG ASN A 31 -6.996 -9.217 1.893 1.00 0.68 C ATOM 479 OD1 ASN A 31 -7.930 -9.302 1.094 1.00 1.38 O ATOM 480 ND2 ASN A 31 -6.125 -10.197 2.070 1.00 1.15 N ATOM 0 H ASN A 31 -4.214 -7.488 1.057 1.00 0.19 H new ATOM 0 HA ASN A 31 -6.301 -6.819 1.012 1.00 0.19 H new ATOM 0 HB2 ASN A 31 -6.343 -8.247 3.686 1.00 0.26 H new ATOM 0 HB3 ASN A 31 -7.789 -7.552 2.980 1.00 0.26 H new ATOM 0 HD21 ASN A 31 -6.214 -11.061 1.535 1.00 1.15 H new ATOM 0 HD22 ASN A 31 -5.365 -10.089 2.741 1.00 1.15 H new ATOM 487 N GLY A 32 -5.384 -4.548 2.265 1.00 0.17 N ATOM 488 CA GLY A 32 -5.627 -3.197 2.673 1.00 0.21 C ATOM 489 C GLY A 32 -5.081 -2.775 4.042 1.00 0.21 C ATOM 490 O GLY A 32 -5.435 -1.693 4.505 1.00 0.33 O ATOM 0 H GLY A 32 -4.601 -4.668 1.622 1.00 0.17 H new ATOM 0 HA2 GLY A 32 -5.202 -2.534 1.920 1.00 0.21 H new ATOM 0 HA3 GLY A 32 -6.704 -3.031 2.672 1.00 0.21 H new ATOM 494 N ASN A 33 -4.232 -3.563 4.720 1.00 0.19 N ATOM 495 CA ASN A 33 -3.678 -3.074 5.963 1.00 0.23 C ATOM 496 C ASN A 33 -2.246 -2.587 5.747 1.00 0.21 C ATOM 497 O ASN A 33 -1.426 -3.278 5.140 1.00 0.30 O ATOM 498 CB ASN A 33 -3.804 -4.101 7.070 1.00 0.28 C ATOM 499 CG ASN A 33 -2.695 -5.093 7.104 1.00 0.33 C ATOM 500 OD1 ASN A 33 -1.799 -5.037 7.941 1.00 0.63 O ATOM 501 ND2 ASN A 33 -2.750 -5.974 6.158 1.00 0.38 N ATOM 0 H ASN A 33 -3.933 -4.496 4.436 1.00 0.19 H new ATOM 0 HA ASN A 33 -4.259 -2.214 6.296 1.00 0.23 H new ATOM 0 HB2 ASN A 33 -3.845 -3.584 8.029 1.00 0.28 H new ATOM 0 HB3 ASN A 33 -4.749 -4.632 6.954 1.00 0.28 H new ATOM 0 HD21 ASN A 33 -2.018 -6.680 6.075 1.00 0.38 H new ATOM 0 HD22 ASN A 33 -3.525 -5.963 5.495 1.00 0.38 H new ATOM 508 N ALA A 34 -1.969 -1.378 6.227 1.00 0.20 N ATOM 509 CA ALA A 34 -0.818 -0.604 5.767 1.00 0.25 C ATOM 510 C ALA A 34 0.531 -1.084 6.276 1.00 0.23 C ATOM 511 O ALA A 34 1.512 -1.022 5.538 1.00 0.35 O ATOM 512 CB ALA A 34 -1.006 0.866 6.104 1.00 0.38 C ATOM 0 H ALA A 34 -2.530 -0.910 6.939 1.00 0.20 H new ATOM 0 HA ALA A 34 -0.789 -0.755 4.688 1.00 0.25 H new ATOM 0 HB1 ALA A 34 -0.142 1.432 5.756 1.00 0.38 H new ATOM 0 HB2 ALA A 34 -1.906 1.239 5.615 1.00 0.38 H new ATOM 0 HB3 ALA A 34 -1.105 0.982 7.183 1.00 0.38 H new ATOM 518 N GLU A 35 0.612 -1.548 7.505 1.00 0.24 N ATOM 519 CA GLU A 35 1.864 -1.902 8.068 1.00 0.26 C ATOM 520 C GLU A 35 2.439 -3.103 7.379 1.00 0.20 C ATOM 521 O GLU A 35 3.610 -3.152 6.970 1.00 0.19 O ATOM 522 CB GLU A 35 1.666 -2.131 9.538 1.00 0.39 C ATOM 523 CG GLU A 35 2.197 -1.015 10.371 1.00 0.69 C ATOM 524 CD GLU A 35 3.703 -1.029 10.507 1.00 1.48 C ATOM 525 OE1 GLU A 35 4.394 -0.632 9.540 1.00 1.82 O ATOM 526 OE2 GLU A 35 4.209 -1.425 11.573 1.00 2.04 O ATOM 0 H GLU A 35 -0.188 -1.683 8.123 1.00 0.24 H new ATOM 0 HA GLU A 35 2.586 -1.097 7.928 1.00 0.26 H new ATOM 0 HB2 GLU A 35 0.603 -2.257 9.742 1.00 0.39 H new ATOM 0 HB3 GLU A 35 2.158 -3.060 9.826 1.00 0.39 H new ATOM 0 HG2 GLU A 35 1.888 -0.066 9.933 1.00 0.69 H new ATOM 0 HG3 GLU A 35 1.750 -1.068 11.364 1.00 0.69 H new ATOM 533 N PHE A 36 1.563 -4.034 7.211 1.00 0.19 N ATOM 534 CA PHE A 36 1.835 -5.243 6.485 1.00 0.21 C ATOM 535 C PHE A 36 2.110 -4.916 5.045 1.00 0.21 C ATOM 536 O PHE A 36 2.885 -5.590 4.371 1.00 0.30 O ATOM 537 CB PHE A 36 0.622 -6.157 6.612 1.00 0.26 C ATOM 538 CG PHE A 36 0.624 -6.927 7.892 1.00 0.35 C ATOM 539 CD1 PHE A 36 0.825 -6.257 9.077 1.00 0.39 C ATOM 540 CD2 PHE A 36 0.424 -8.297 7.926 1.00 0.45 C ATOM 541 CE1 PHE A 36 0.831 -6.903 10.260 1.00 0.50 C ATOM 542 CE2 PHE A 36 0.428 -8.973 9.134 1.00 0.56 C ATOM 543 CZ PHE A 36 0.633 -8.270 10.310 1.00 0.57 C ATOM 0 H PHE A 36 0.614 -3.981 7.580 1.00 0.19 H new ATOM 0 HA PHE A 36 2.713 -5.746 6.890 1.00 0.21 H new ATOM 0 HB2 PHE A 36 -0.288 -5.560 6.551 1.00 0.26 H new ATOM 0 HB3 PHE A 36 0.604 -6.852 5.772 1.00 0.26 H new ATOM 0 HD1 PHE A 36 0.982 -5.189 9.059 1.00 0.39 H new ATOM 0 HD2 PHE A 36 0.264 -8.840 7.006 1.00 0.45 H new ATOM 0 HE1 PHE A 36 0.991 -6.350 11.173 1.00 0.50 H new ATOM 0 HE2 PHE A 36 0.272 -10.041 9.160 1.00 0.56 H new ATOM 0 HZ PHE A 36 0.638 -8.786 11.259 1.00 0.57 H new ATOM 553 N ALA A 37 1.488 -3.848 4.588 1.00 0.27 N ATOM 554 CA ALA A 37 1.580 -3.460 3.214 1.00 0.40 C ATOM 555 C ALA A 37 2.950 -2.953 2.899 1.00 0.29 C ATOM 556 O ALA A 37 3.529 -3.308 1.899 1.00 0.28 O ATOM 557 CB ALA A 37 0.572 -2.395 2.943 1.00 0.64 C ATOM 0 H ALA A 37 0.910 -3.234 5.163 1.00 0.27 H new ATOM 0 HA ALA A 37 1.384 -4.328 2.584 1.00 0.40 H new ATOM 0 HB1 ALA A 37 0.634 -2.092 1.898 1.00 0.64 H new ATOM 0 HB2 ALA A 37 -0.427 -2.778 3.151 1.00 0.64 H new ATOM 0 HB3 ALA A 37 0.771 -1.535 3.582 1.00 0.64 H new ATOM 563 N ALA A 38 3.442 -2.109 3.767 1.00 0.29 N ATOM 564 CA ALA A 38 4.743 -1.514 3.618 1.00 0.29 C ATOM 565 C ALA A 38 5.796 -2.580 3.519 1.00 0.19 C ATOM 566 O ALA A 38 6.594 -2.580 2.598 1.00 0.19 O ATOM 567 CB ALA A 38 5.042 -0.608 4.787 1.00 0.40 C ATOM 0 H ALA A 38 2.945 -1.812 4.607 1.00 0.29 H new ATOM 0 HA ALA A 38 4.749 -0.924 2.702 1.00 0.29 H new ATOM 0 HB1 ALA A 38 6.030 -0.165 4.661 1.00 0.40 H new ATOM 0 HB2 ALA A 38 4.293 0.183 4.836 1.00 0.40 H new ATOM 0 HB3 ALA A 38 5.019 -1.186 5.711 1.00 0.40 H new ATOM 573 N SER A 39 5.733 -3.544 4.415 1.00 0.17 N ATOM 574 CA SER A 39 6.798 -4.512 4.534 1.00 0.25 C ATOM 575 C SER A 39 6.709 -5.478 3.378 1.00 0.29 C ATOM 576 O SER A 39 7.692 -6.099 2.970 1.00 0.38 O ATOM 577 CB SER A 39 6.679 -5.252 5.861 1.00 0.34 C ATOM 578 OG SER A 39 6.709 -4.349 6.949 1.00 0.38 O ATOM 0 H SER A 39 4.959 -3.676 5.067 1.00 0.17 H new ATOM 0 HA SER A 39 7.765 -4.009 4.509 1.00 0.25 H new ATOM 0 HB2 SER A 39 5.750 -5.821 5.882 1.00 0.34 H new ATOM 0 HB3 SER A 39 7.494 -5.969 5.956 1.00 0.34 H new ATOM 0 HG SER A 39 5.834 -3.916 7.039 1.00 0.38 H new ATOM 584 N LEU A 40 5.505 -5.597 2.861 1.00 0.29 N ATOM 585 CA LEU A 40 5.247 -6.447 1.743 1.00 0.39 C ATOM 586 C LEU A 40 5.564 -5.738 0.445 1.00 0.40 C ATOM 587 O LEU A 40 6.136 -6.321 -0.460 1.00 0.56 O ATOM 588 CB LEU A 40 3.803 -6.865 1.797 1.00 0.45 C ATOM 589 CG LEU A 40 3.456 -8.141 1.024 1.00 0.48 C ATOM 590 CD1 LEU A 40 4.501 -9.220 1.275 1.00 0.84 C ATOM 591 CD2 LEU A 40 2.089 -8.651 1.437 1.00 1.12 C ATOM 0 H LEU A 40 4.684 -5.103 3.211 1.00 0.29 H new ATOM 0 HA LEU A 40 5.886 -7.329 1.787 1.00 0.39 H new ATOM 0 HB2 LEU A 40 3.523 -7.006 2.841 1.00 0.45 H new ATOM 0 HB3 LEU A 40 3.192 -6.049 1.410 1.00 0.45 H new ATOM 0 HG LEU A 40 3.443 -7.902 -0.039 1.00 0.48 H new ATOM 0 HD11 LEU A 40 4.237 -10.119 0.717 1.00 0.84 H new ATOM 0 HD12 LEU A 40 5.478 -8.864 0.948 1.00 0.84 H new ATOM 0 HD13 LEU A 40 4.537 -9.451 2.340 1.00 0.84 H new ATOM 0 HD21 LEU A 40 1.855 -9.558 0.880 1.00 1.12 H new ATOM 0 HD22 LEU A 40 2.090 -8.871 2.505 1.00 1.12 H new ATOM 0 HD23 LEU A 40 1.337 -7.891 1.224 1.00 1.12 H new ATOM 603 N LEU A 41 5.222 -4.470 0.354 1.00 0.29 N ATOM 604 CA LEU A 41 5.457 -3.733 -0.844 1.00 0.30 C ATOM 605 C LEU A 41 6.949 -3.472 -0.965 1.00 0.28 C ATOM 606 O LEU A 41 7.483 -3.302 -2.061 1.00 0.34 O ATOM 607 CB LEU A 41 4.612 -2.492 -0.844 1.00 0.31 C ATOM 608 CG LEU A 41 5.266 -1.263 -0.364 1.00 0.26 C ATOM 609 CD1 LEU A 41 5.651 -0.534 -1.583 1.00 0.65 C ATOM 610 CD2 LEU A 41 4.314 -0.481 0.479 1.00 0.43 C ATOM 0 H LEU A 41 4.780 -3.938 1.104 1.00 0.29 H new ATOM 0 HA LEU A 41 5.161 -4.294 -1.730 1.00 0.30 H new ATOM 0 HB2 LEU A 41 4.258 -2.318 -1.860 1.00 0.31 H new ATOM 0 HB3 LEU A 41 3.732 -2.676 -0.227 1.00 0.31 H new ATOM 0 HG LEU A 41 6.137 -1.459 0.262 1.00 0.26 H new ATOM 0 HD11 LEU A 41 6.146 0.397 -1.309 1.00 0.65 H new ATOM 0 HD12 LEU A 41 6.332 -1.147 -2.174 1.00 0.65 H new ATOM 0 HD13 LEU A 41 4.760 -0.312 -2.171 1.00 0.65 H new ATOM 0 HD21 LEU A 41 4.802 0.427 0.832 1.00 0.43 H new ATOM 0 HD22 LEU A 41 3.438 -0.216 -0.112 1.00 0.43 H new ATOM 0 HD23 LEU A 41 4.006 -1.083 1.334 1.00 0.43 H new ATOM 622 N PHE A 42 7.597 -3.436 0.208 1.00 0.25 N ATOM 623 CA PHE A 42 9.038 -3.271 0.344 1.00 0.27 C ATOM 624 C PHE A 42 9.803 -4.238 -0.554 1.00 0.34 C ATOM 625 O PHE A 42 10.989 -4.039 -0.824 1.00 0.41 O ATOM 626 CB PHE A 42 9.459 -3.503 1.786 1.00 0.22 C ATOM 627 CG PHE A 42 9.975 -2.269 2.388 1.00 0.20 C ATOM 628 CD1 PHE A 42 9.071 -1.328 2.726 1.00 0.20 C ATOM 629 CD2 PHE A 42 11.324 -2.031 2.578 1.00 0.25 C ATOM 630 CE1 PHE A 42 9.455 -0.143 3.250 1.00 0.28 C ATOM 631 CE2 PHE A 42 11.740 -0.830 3.121 1.00 0.31 C ATOM 632 CZ PHE A 42 10.796 0.124 3.460 1.00 0.32 C ATOM 0 H PHE A 42 7.117 -3.523 1.104 1.00 0.25 H new ATOM 0 HA PHE A 42 9.277 -2.251 0.042 1.00 0.27 H new ATOM 0 HB2 PHE A 42 8.608 -3.865 2.363 1.00 0.22 H new ATOM 0 HB3 PHE A 42 10.224 -4.278 1.825 1.00 0.22 H new ATOM 0 HD1 PHE A 42 8.020 -1.525 2.575 1.00 0.20 H new ATOM 0 HD2 PHE A 42 12.050 -2.781 2.303 1.00 0.25 H new ATOM 0 HE1 PHE A 42 8.712 0.598 3.506 1.00 0.28 H new ATOM 0 HE2 PHE A 42 12.791 -0.638 3.279 1.00 0.31 H new ATOM 0 HZ PHE A 42 11.104 1.068 3.885 1.00 0.32 H new ATOM 642 N GLN A 43 9.116 -5.302 -0.987 1.00 0.37 N ATOM 643 CA GLN A 43 9.692 -6.279 -1.911 1.00 0.48 C ATOM 644 C GLN A 43 10.229 -5.599 -3.160 1.00 1.01 C ATOM 645 O GLN A 43 11.186 -6.061 -3.780 1.00 1.03 O ATOM 646 CB GLN A 43 8.641 -7.314 -2.306 1.00 0.68 C ATOM 647 CG GLN A 43 8.300 -8.300 -1.194 1.00 1.15 C ATOM 648 CD GLN A 43 7.035 -9.114 -1.450 1.00 1.34 C ATOM 649 OE1 GLN A 43 6.980 -10.296 -1.116 1.00 2.22 O ATOM 650 NE2 GLN A 43 5.985 -8.479 -1.963 1.00 1.11 N ATOM 0 H GLN A 43 8.156 -5.506 -0.709 1.00 0.37 H new ATOM 0 HA GLN A 43 10.518 -6.775 -1.402 1.00 0.48 H new ATOM 0 HB2 GLN A 43 7.732 -6.796 -2.611 1.00 0.68 H new ATOM 0 HB3 GLN A 43 8.999 -7.869 -3.174 1.00 0.68 H new ATOM 0 HG2 GLN A 43 9.138 -8.984 -1.060 1.00 1.15 H new ATOM 0 HG3 GLN A 43 8.183 -7.751 -0.260 1.00 1.15 H new ATOM 0 HE21 GLN A 43 6.063 -7.498 -2.230 1.00 1.11 H new ATOM 0 HE22 GLN A 43 5.102 -8.973 -2.089 1.00 1.11 H new ATOM 659 N SER A 44 9.610 -4.495 -3.504 1.00 1.58 N ATOM 660 CA SER A 44 9.991 -3.723 -4.675 1.00 2.26 C ATOM 661 C SER A 44 10.094 -2.238 -4.327 1.00 2.35 C ATOM 662 O SER A 44 11.146 -1.825 -3.791 1.00 2.64 O ATOM 663 CB SER A 44 8.976 -3.948 -5.802 1.00 2.99 C ATOM 664 OG SER A 44 8.908 -5.322 -6.159 1.00 3.51 O ATOM 665 OXT SER A 44 9.128 -1.493 -4.583 1.00 2.76 O ATOM 0 H SER A 44 8.826 -4.102 -2.983 1.00 1.58 H new ATOM 0 HA SER A 44 10.970 -4.059 -5.016 1.00 2.26 H new ATOM 0 HB2 SER A 44 7.992 -3.602 -5.485 1.00 2.99 H new ATOM 0 HB3 SER A 44 9.257 -3.356 -6.673 1.00 2.99 H new ATOM 0 HG SER A 44 8.253 -5.441 -6.878 1.00 3.51 H new TER 671 SER A 44