USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 205 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 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= -0.339 K(o=-0.34,f=-0.92) USER MOD Single : A 8 LYS NZ :NH3+ -174:sc= -0.0592 (180deg=-0.0899) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 150:sc= 0 (180deg=-0.805) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -9.106 16.269 -12.125 1.00 20.23 N ATOM 2 CA SER A 1 -8.402 15.748 -10.958 1.00 22.42 C ATOM 3 C SER A 1 -9.071 14.478 -10.443 1.00 24.24 C ATOM 4 O SER A 1 -10.215 14.507 -9.990 1.00 74.52 O ATOM 5 CB SER A 1 -8.360 16.802 -9.850 1.00 70.21 C ATOM 6 OG SER A 1 -7.583 16.357 -8.753 1.00 65.24 O ATOM 0 H1 SER A 1 -8.633 17.133 -12.458 1.00 20.23 H new ATOM 0 H2 SER A 1 -9.098 15.556 -12.882 1.00 20.23 H new ATOM 0 H3 SER A 1 -10.089 16.490 -11.867 1.00 20.23 H new ATOM 0 HA SER A 1 -7.382 15.505 -11.257 1.00 22.42 H new ATOM 0 HB2 SER A 1 -7.944 17.730 -10.242 1.00 70.21 H new ATOM 0 HB3 SER A 1 -9.374 17.024 -9.516 1.00 70.21 H new ATOM 0 HG SER A 1 -7.570 17.049 -8.059 1.00 65.24 H new ATOM 11 N GLN A 2 -8.348 13.365 -10.515 1.00 45.43 N ATOM 12 CA GLN A 2 -8.872 12.084 -10.057 1.00 14.41 C ATOM 13 C GLN A 2 -7.827 11.330 -9.241 1.00 33.32 C ATOM 14 O GLN A 2 -8.013 11.090 -8.048 1.00 3.31 O ATOM 15 CB GLN A 2 -9.313 11.233 -11.249 1.00 32.44 C ATOM 16 CG GLN A 2 -10.090 9.988 -10.853 1.00 25.24 C ATOM 17 CD GLN A 2 -11.274 9.724 -11.765 1.00 25.03 C ATOM 18 OE1 GLN A 2 -12.413 9.626 -11.308 1.00 53.12 O ATOM 19 NE2 GLN A 2 -11.008 9.608 -13.061 1.00 63.52 N ATOM 0 H GLN A 2 -7.399 13.325 -10.886 1.00 45.43 H new ATOM 0 HA GLN A 2 -9.735 12.280 -9.420 1.00 14.41 H new ATOM 0 HB2 GLN A 2 -9.930 11.841 -11.911 1.00 32.44 H new ATOM 0 HB3 GLN A 2 -8.432 10.936 -11.818 1.00 32.44 H new ATOM 0 HG2 GLN A 2 -9.423 9.126 -10.872 1.00 25.24 H new ATOM 0 HG3 GLN A 2 -10.443 10.095 -9.827 1.00 25.24 H new ATOM 0 HE21 GLN A 2 -10.048 9.697 -13.395 1.00 63.52 H new ATOM 0 HE22 GLN A 2 -11.764 9.430 -13.723 1.00 63.52 H new ATOM 26 N GLU A 3 -6.729 10.959 -9.891 1.00 52.11 N ATOM 27 CA GLU A 3 -5.656 10.231 -9.223 1.00 73.52 C ATOM 28 C GLU A 3 -4.355 11.030 -9.254 1.00 72.20 C ATOM 29 O GLU A 3 -3.299 10.500 -9.595 1.00 62.44 O ATOM 30 CB GLU A 3 -5.445 8.868 -9.886 1.00 14.41 C ATOM 31 CG GLU A 3 -5.179 8.952 -11.379 1.00 32.41 C ATOM 32 CD GLU A 3 -4.394 7.762 -11.899 1.00 30.12 C ATOM 33 OE1 GLU A 3 -4.100 6.851 -11.098 1.00 21.14 O ATOM 34 OE2 GLU A 3 -4.074 7.744 -13.106 1.00 51.31 O ATOM 0 H GLU A 3 -6.559 11.150 -10.878 1.00 52.11 H new ATOM 0 HA GLU A 3 -5.946 10.081 -8.183 1.00 73.52 H new ATOM 0 HB2 GLU A 3 -4.607 8.365 -9.404 1.00 14.41 H new ATOM 0 HB3 GLU A 3 -6.327 8.251 -9.717 1.00 14.41 H new ATOM 0 HG2 GLU A 3 -6.128 9.017 -11.911 1.00 32.41 H new ATOM 0 HG3 GLU A 3 -4.629 9.868 -11.596 1.00 32.41 H new ATOM 39 N GLN A 4 -4.444 12.307 -8.896 1.00 63.22 N ATOM 40 CA GLN A 4 -3.275 13.179 -8.884 1.00 12.35 C ATOM 41 C GLN A 4 -2.353 12.838 -7.719 1.00 24.53 C ATOM 42 O GLN A 4 -2.775 12.836 -6.561 1.00 34.34 O ATOM 43 CB GLN A 4 -3.707 14.644 -8.797 1.00 41.33 C ATOM 44 CG GLN A 4 -2.730 15.606 -9.453 1.00 54.21 C ATOM 45 CD GLN A 4 -3.424 16.766 -10.138 1.00 41.23 C ATOM 46 OE1 GLN A 4 -4.221 17.478 -9.525 1.00 73.35 O ATOM 47 NE2 GLN A 4 -3.125 16.965 -11.416 1.00 23.12 N ATOM 0 H GLN A 4 -5.312 12.760 -8.611 1.00 63.22 H new ATOM 0 HA GLN A 4 -2.727 13.023 -9.813 1.00 12.35 H new ATOM 0 HB2 GLN A 4 -4.684 14.755 -9.267 1.00 41.33 H new ATOM 0 HB3 GLN A 4 -3.825 14.918 -7.749 1.00 41.33 H new ATOM 0 HG2 GLN A 4 -2.044 15.992 -8.699 1.00 54.21 H new ATOM 0 HG3 GLN A 4 -2.128 15.065 -10.183 1.00 54.21 H new ATOM 0 HE21 GLN A 4 -2.459 16.351 -11.886 1.00 23.12 H new ATOM 0 HE22 GLN A 4 -3.561 17.732 -11.928 1.00 23.12 H new ATOM 54 N ARG A 5 -1.094 12.549 -8.031 1.00 24.24 N ATOM 55 CA ARG A 5 -0.114 12.204 -7.008 1.00 44.30 C ATOM 56 C ARG A 5 -0.507 10.917 -6.290 1.00 24.55 C ATOM 57 O ARG A 5 -1.417 10.912 -5.461 1.00 51.44 O ATOM 58 CB ARG A 5 0.024 13.344 -5.998 1.00 4.14 C ATOM 59 CG ARG A 5 1.335 13.323 -5.230 1.00 0.41 C ATOM 60 CD ARG A 5 1.100 13.214 -3.731 1.00 24.14 C ATOM 61 NE ARG A 5 2.345 13.004 -2.997 1.00 54.10 N ATOM 62 CZ ARG A 5 3.258 13.950 -2.811 1.00 32.21 C ATOM 63 NH1 ARG A 5 3.068 15.165 -3.305 1.00 2.14 N ATOM 64 NH2 ARG A 5 4.365 13.681 -2.132 1.00 62.22 N ATOM 0 H ARG A 5 -0.729 12.547 -8.983 1.00 24.24 H new ATOM 0 HA ARG A 5 0.846 12.046 -7.499 1.00 44.30 H new ATOM 0 HB2 ARG A 5 -0.065 14.295 -6.523 1.00 4.14 H new ATOM 0 HB3 ARG A 5 -0.803 13.292 -5.290 1.00 4.14 H new ATOM 0 HG2 ARG A 5 1.942 12.482 -5.566 1.00 0.41 H new ATOM 0 HG3 ARG A 5 1.899 14.230 -5.446 1.00 0.41 H new ATOM 0 HD2 ARG A 5 0.616 14.123 -3.373 1.00 24.14 H new ATOM 0 HD3 ARG A 5 0.417 12.389 -3.530 1.00 24.14 H new ATOM 0 HE ARG A 5 2.523 12.079 -2.605 1.00 54.10 H new ATOM 0 HH11 ARG A 5 2.219 15.375 -3.830 1.00 2.14 H new ATOM 0 HH12 ARG A 5 3.771 15.890 -3.161 1.00 2.14 H new ATOM 0 HH21 ARG A 5 4.516 12.747 -1.752 1.00 62.22 H new ATOM 0 HH22 ARG A 5 5.066 14.409 -1.990 1.00 62.22 H new ATOM 75 N GLN A 6 0.185 9.829 -6.613 1.00 43.01 N ATOM 76 CA GLN A 6 -0.094 8.536 -5.999 1.00 41.20 C ATOM 77 C GLN A 6 0.362 8.516 -4.543 1.00 73.21 C ATOM 78 O GLN A 6 0.933 9.488 -4.047 1.00 30.24 O ATOM 79 CB GLN A 6 0.598 7.417 -6.779 1.00 64.51 C ATOM 80 CG GLN A 6 -0.133 7.020 -8.050 1.00 0.03 C ATOM 81 CD GLN A 6 0.025 8.042 -9.159 1.00 2.42 C ATOM 82 OE1 GLN A 6 1.069 8.114 -9.807 1.00 32.32 O ATOM 83 NE2 GLN A 6 -1.012 8.839 -9.381 1.00 71.04 N ATOM 0 H GLN A 6 0.942 9.817 -7.296 1.00 43.01 H new ATOM 0 HA GLN A 6 -1.172 8.374 -6.026 1.00 41.20 H new ATOM 0 HB2 GLN A 6 1.609 7.735 -7.035 1.00 64.51 H new ATOM 0 HB3 GLN A 6 0.693 6.542 -6.136 1.00 64.51 H new ATOM 0 HG2 GLN A 6 0.242 6.056 -8.394 1.00 0.03 H new ATOM 0 HG3 GLN A 6 -1.193 6.890 -7.829 1.00 0.03 H new ATOM 0 HE21 GLN A 6 -1.858 8.744 -8.819 1.00 71.04 H new ATOM 0 HE22 GLN A 6 -0.963 9.547 -10.114 1.00 71.04 H new ATOM 90 N CYS A 7 0.106 7.403 -3.864 1.00 60.03 N ATOM 91 CA CYS A 7 0.490 7.255 -2.466 1.00 74.31 C ATOM 92 C CYS A 7 1.876 6.629 -2.345 1.00 41.34 C ATOM 93 O CYS A 7 2.760 7.172 -1.680 1.00 64.53 O ATOM 94 CB CYS A 7 -0.536 6.398 -1.721 1.00 2.41 C ATOM 95 SG CYS A 7 -2.265 6.738 -2.185 1.00 33.30 S ATOM 0 H CYS A 7 -0.366 6.590 -4.260 1.00 60.03 H new ATOM 0 HA CYS A 7 0.519 8.248 -2.017 1.00 74.31 H new ATOM 0 HB2 CYS A 7 -0.320 5.346 -1.909 1.00 2.41 H new ATOM 0 HB3 CYS A 7 -0.420 6.560 -0.649 1.00 2.41 H new ATOM 99 N LYS A 8 2.060 5.483 -2.991 1.00 50.45 N ATOM 100 CA LYS A 8 3.337 4.782 -2.959 1.00 14.15 C ATOM 101 C LYS A 8 3.442 3.788 -4.110 1.00 2.44 C ATOM 102 O LYS A 8 2.840 2.715 -4.076 1.00 25.42 O ATOM 103 CB LYS A 8 3.509 4.052 -1.624 1.00 45.25 C ATOM 104 CG LYS A 8 4.132 4.910 -0.537 1.00 75.25 C ATOM 105 CD LYS A 8 3.104 5.329 0.501 1.00 73.21 C ATOM 106 CE LYS A 8 3.409 4.723 1.863 1.00 61.44 C ATOM 107 NZ LYS A 8 2.457 5.195 2.906 1.00 64.31 N ATOM 0 H LYS A 8 1.339 5.019 -3.544 1.00 50.45 H new ATOM 0 HA LYS A 8 4.131 5.521 -3.067 1.00 14.15 H new ATOM 0 HB2 LYS A 8 2.535 3.700 -1.284 1.00 45.25 H new ATOM 0 HB3 LYS A 8 4.130 3.170 -1.779 1.00 45.25 H new ATOM 0 HG2 LYS A 8 4.936 4.357 -0.051 1.00 75.25 H new ATOM 0 HG3 LYS A 8 4.581 5.797 -0.985 1.00 75.25 H new ATOM 0 HD2 LYS A 8 3.088 6.416 0.580 1.00 73.21 H new ATOM 0 HD3 LYS A 8 2.111 5.018 0.177 1.00 73.21 H new ATOM 0 HE2 LYS A 8 3.364 3.636 1.795 1.00 61.44 H new ATOM 0 HE3 LYS A 8 4.426 4.982 2.156 1.00 61.44 H new ATOM 0 HZ1 LYS A 8 2.758 4.841 3.836 1.00 64.31 H new ATOM 0 HZ2 LYS A 8 2.443 6.235 2.919 1.00 64.31 H new ATOM 0 HZ3 LYS A 8 1.503 4.839 2.692 1.00 64.31 H new ATOM 117 N LYS A 9 4.213 4.151 -5.131 1.00 61.20 N ATOM 118 CA LYS A 9 4.399 3.290 -6.293 1.00 45.51 C ATOM 119 C LYS A 9 5.458 2.227 -6.018 1.00 53.34 C ATOM 120 O LYS A 9 5.938 2.092 -4.892 1.00 41.01 O ATOM 121 CB LYS A 9 4.803 4.124 -7.511 1.00 23.31 C ATOM 122 CG LYS A 9 3.835 5.252 -7.823 1.00 74.25 C ATOM 123 CD LYS A 9 3.415 5.239 -9.284 1.00 43.40 C ATOM 124 CE LYS A 9 4.440 5.937 -10.165 1.00 12.14 C ATOM 125 NZ LYS A 9 4.364 5.472 -11.578 1.00 0.04 N ATOM 0 H LYS A 9 4.719 5.036 -5.177 1.00 61.20 H new ATOM 0 HA LYS A 9 3.453 2.790 -6.500 1.00 45.51 H new ATOM 0 HB2 LYS A 9 5.794 4.544 -7.341 1.00 23.31 H new ATOM 0 HB3 LYS A 9 4.878 3.470 -8.380 1.00 23.31 H new ATOM 0 HG2 LYS A 9 2.953 5.161 -7.189 1.00 74.25 H new ATOM 0 HG3 LYS A 9 4.301 6.208 -7.586 1.00 74.25 H new ATOM 0 HD2 LYS A 9 3.288 4.209 -9.618 1.00 43.40 H new ATOM 0 HD3 LYS A 9 2.448 5.730 -9.390 1.00 43.40 H new ATOM 0 HE2 LYS A 9 4.278 7.014 -10.128 1.00 12.14 H new ATOM 0 HE3 LYS A 9 5.441 5.752 -9.775 1.00 12.14 H new ATOM 0 HZ1 LYS A 9 5.078 5.971 -12.146 1.00 0.04 H new ATOM 0 HZ2 LYS A 9 4.544 4.448 -11.617 1.00 0.04 H new ATOM 0 HZ3 LYS A 9 3.417 5.672 -11.959 1.00 0.04 H new ATOM 135 N ILE A 10 5.819 1.476 -7.053 1.00 40.30 N ATOM 136 CA ILE A 10 6.823 0.428 -6.923 1.00 72.53 C ATOM 137 C ILE A 10 8.169 1.005 -6.500 1.00 23.42 C ATOM 138 O ILE A 10 8.737 1.851 -7.188 1.00 32.55 O ATOM 139 CB ILE A 10 7.001 -0.348 -8.242 1.00 11.12 C ATOM 140 CG1 ILE A 10 5.654 -0.888 -8.728 1.00 12.50 C ATOM 141 CG2 ILE A 10 7.998 -1.483 -8.058 1.00 24.13 C ATOM 142 CD1 ILE A 10 4.955 -1.766 -7.715 1.00 50.10 C ATOM 0 H ILE A 10 5.431 1.574 -7.991 1.00 40.30 H new ATOM 0 HA ILE A 10 6.466 -0.257 -6.153 1.00 72.53 H new ATOM 0 HB ILE A 10 7.391 0.334 -8.998 1.00 11.12 H new ATOM 0 HG12 ILE A 10 5.005 -0.049 -8.979 1.00 12.50 H new ATOM 0 HG13 ILE A 10 5.809 -1.457 -9.645 1.00 12.50 H new ATOM 0 HG21 ILE A 10 8.113 -2.022 -8.998 1.00 24.13 H new ATOM 0 HG22 ILE A 10 8.962 -1.075 -7.753 1.00 24.13 H new ATOM 0 HG23 ILE A 10 7.634 -2.166 -7.290 1.00 24.13 H new ATOM 0 HD11 ILE A 10 4.007 -2.113 -8.127 1.00 50.10 H new ATOM 0 HD12 ILE A 10 5.585 -2.624 -7.481 1.00 50.10 H new ATOM 0 HD13 ILE A 10 4.768 -1.195 -6.806 1.00 50.10 H new ATOM 153 N GLY A 11 8.675 0.539 -5.362 1.00 3.24 N ATOM 154 CA GLY A 11 9.952 1.019 -4.867 1.00 50.44 C ATOM 155 C GLY A 11 9.800 1.969 -3.697 1.00 32.53 C ATOM 156 O GLY A 11 10.788 2.499 -3.187 1.00 22.21 O ATOM 0 H GLY A 11 8.224 -0.162 -4.774 1.00 3.24 H new ATOM 0 HA2 GLY A 11 10.563 0.169 -4.564 1.00 50.44 H new ATOM 0 HA3 GLY A 11 10.485 1.523 -5.673 1.00 50.44 H new ATOM 160 N GLU A 12 8.560 2.188 -3.271 1.00 11.04 N ATOM 161 CA GLU A 12 8.283 3.083 -2.154 1.00 72.23 C ATOM 162 C GLU A 12 8.294 2.323 -0.831 1.00 10.32 C ATOM 163 O GLU A 12 8.430 1.100 -0.805 1.00 45.23 O ATOM 164 CB GLU A 12 6.930 3.772 -2.347 1.00 14.51 C ATOM 165 CG GLU A 12 6.903 4.743 -3.516 1.00 22.04 C ATOM 166 CD GLU A 12 8.195 5.525 -3.654 1.00 61.32 C ATOM 167 OE1 GLU A 12 9.029 5.143 -4.502 1.00 30.33 O ATOM 168 OE2 GLU A 12 8.371 6.516 -2.917 1.00 54.22 O ATOM 0 H GLU A 12 7.732 1.758 -3.682 1.00 11.04 H new ATOM 0 HA GLU A 12 9.068 3.839 -2.125 1.00 72.23 H new ATOM 0 HB2 GLU A 12 6.163 3.012 -2.499 1.00 14.51 H new ATOM 0 HB3 GLU A 12 6.671 4.308 -1.434 1.00 14.51 H new ATOM 0 HG2 GLU A 12 6.716 4.192 -4.437 1.00 22.04 H new ATOM 0 HG3 GLU A 12 6.074 5.438 -3.387 1.00 22.04 H new ATOM 173 N HIS A 13 8.152 3.058 0.268 1.00 34.15 N ATOM 174 CA HIS A 13 8.146 2.454 1.596 1.00 13.40 C ATOM 175 C HIS A 13 6.726 2.372 2.149 1.00 24.02 C ATOM 176 O HIS A 13 5.915 3.277 1.945 1.00 41.11 O ATOM 177 CB HIS A 13 9.031 3.257 2.549 1.00 24.43 C ATOM 178 CG HIS A 13 9.300 2.561 3.847 1.00 65.33 C ATOM 179 ND1 HIS A 13 8.507 2.719 4.964 1.00 41.43 N ATOM 180 CD2 HIS A 13 10.281 1.699 4.203 1.00 32.34 C ATOM 181 CE1 HIS A 13 8.988 1.985 5.951 1.00 21.35 C ATOM 182 NE2 HIS A 13 10.065 1.355 5.516 1.00 4.21 N ATOM 0 H HIS A 13 8.040 4.072 0.265 1.00 34.15 H new ATOM 0 HA HIS A 13 8.543 1.442 1.510 1.00 13.40 H new ATOM 0 HB2 HIS A 13 9.980 3.470 2.057 1.00 24.43 H new ATOM 0 HB3 HIS A 13 8.555 4.216 2.752 1.00 24.43 H new ATOM 0 HD2 HIS A 13 11.084 1.347 3.573 1.00 32.34 H new ATOM 0 HE1 HIS A 13 8.572 1.912 6.945 1.00 21.35 H new ATOM 0 HE2 HIS A 13 10.642 0.718 6.065 1.00 4.21 H new ATOM 189 N CYS A 14 6.432 1.282 2.850 1.00 31.41 N ATOM 190 CA CYS A 14 5.110 1.081 3.432 1.00 10.24 C ATOM 191 C CYS A 14 5.125 -0.075 4.428 1.00 50.24 C ATOM 192 O CYS A 14 5.847 -1.055 4.247 1.00 1.54 O ATOM 193 CB CYS A 14 4.082 0.808 2.333 1.00 4.14 C ATOM 194 SG CYS A 14 4.611 -0.436 1.111 1.00 62.05 S ATOM 0 H CYS A 14 7.091 0.524 3.029 1.00 31.41 H new ATOM 0 HA CYS A 14 4.831 1.992 3.962 1.00 10.24 H new ATOM 0 HB2 CYS A 14 3.152 0.476 2.795 1.00 4.14 H new ATOM 0 HB3 CYS A 14 3.864 1.742 1.814 1.00 4.14 H new ATOM 198 N TYR A 15 4.322 0.047 5.479 1.00 63.22 N ATOM 199 CA TYR A 15 4.244 -0.986 6.505 1.00 52.43 C ATOM 200 C TYR A 15 3.196 -2.034 6.144 1.00 65.00 C ATOM 201 O TYR A 15 3.349 -3.215 6.459 1.00 64.51 O ATOM 202 CB TYR A 15 3.911 -0.362 7.862 1.00 54.43 C ATOM 203 CG TYR A 15 4.997 0.543 8.396 1.00 71.20 C ATOM 204 CD1 TYR A 15 6.119 0.018 9.025 1.00 24.45 C ATOM 205 CD2 TYR A 15 4.902 1.924 8.272 1.00 52.01 C ATOM 206 CE1 TYR A 15 7.114 0.841 9.516 1.00 55.55 C ATOM 207 CE2 TYR A 15 5.893 2.755 8.758 1.00 75.04 C ATOM 208 CZ TYR A 15 6.997 2.208 9.379 1.00 34.32 C ATOM 209 OH TYR A 15 7.985 3.032 9.866 1.00 52.33 O ATOM 0 H TYR A 15 3.716 0.851 5.643 1.00 63.22 H new ATOM 0 HA TYR A 15 5.216 -1.476 6.566 1.00 52.43 H new ATOM 0 HB2 TYR A 15 2.986 0.208 7.773 1.00 54.43 H new ATOM 0 HB3 TYR A 15 3.726 -1.158 8.583 1.00 54.43 H new ATOM 0 HD1 TYR A 15 6.215 -1.052 9.132 1.00 24.45 H new ATOM 0 HD2 TYR A 15 4.038 2.355 7.787 1.00 52.01 H new ATOM 0 HE1 TYR A 15 7.979 0.416 10.004 1.00 55.55 H new ATOM 0 HE2 TYR A 15 5.804 3.826 8.652 1.00 75.04 H new ATOM 0 HH TYR A 15 7.749 3.966 9.687 1.00 52.33 H new ATOM 218 N VAL A 16 2.133 -1.595 5.479 1.00 5.31 N ATOM 219 CA VAL A 16 1.060 -2.494 5.072 1.00 50.32 C ATOM 220 C VAL A 16 0.650 -2.241 3.626 1.00 14.41 C ATOM 221 O VAL A 16 1.151 -1.321 2.980 1.00 52.01 O ATOM 222 CB VAL A 16 -0.175 -2.341 5.979 1.00 40.21 C ATOM 223 CG1 VAL A 16 0.095 -2.931 7.354 1.00 22.04 C ATOM 224 CG2 VAL A 16 -0.579 -0.878 6.088 1.00 52.25 C ATOM 0 H VAL A 16 1.992 -0.621 5.210 1.00 5.31 H new ATOM 0 HA VAL A 16 1.446 -3.509 5.165 1.00 50.32 H new ATOM 0 HB VAL A 16 -1.003 -2.890 5.530 1.00 40.21 H new ATOM 0 HG11 VAL A 16 -0.789 -2.813 7.980 1.00 22.04 H new ATOM 0 HG12 VAL A 16 0.331 -3.990 7.255 1.00 22.04 H new ATOM 0 HG13 VAL A 16 0.937 -2.413 7.813 1.00 22.04 H new ATOM 0 HG21 VAL A 16 -1.453 -0.789 6.733 1.00 52.25 H new ATOM 0 HG22 VAL A 16 0.245 -0.304 6.512 1.00 52.25 H new ATOM 0 HG23 VAL A 16 -0.818 -0.492 5.097 1.00 52.25 H new ATOM 234 N ALA A 17 -0.265 -3.064 3.124 1.00 54.22 N ATOM 235 CA ALA A 17 -0.745 -2.927 1.754 1.00 71.23 C ATOM 236 C ALA A 17 -1.577 -1.660 1.587 1.00 11.43 C ATOM 237 O ALA A 17 -1.438 -0.941 0.598 1.00 13.55 O ATOM 238 CB ALA A 17 -1.558 -4.150 1.355 1.00 54.11 C ATOM 0 H ALA A 17 -0.688 -3.832 3.645 1.00 54.22 H new ATOM 0 HA ALA A 17 0.122 -2.850 1.098 1.00 71.23 H new ATOM 0 HB1 ALA A 17 -1.910 -4.034 0.330 1.00 54.11 H new ATOM 0 HB2 ALA A 17 -0.934 -5.041 1.426 1.00 54.11 H new ATOM 0 HB3 ALA A 17 -2.413 -4.252 2.023 1.00 54.11 H new ATOM 244 N ASP A 18 -2.441 -1.393 2.560 1.00 11.15 N ATOM 245 CA ASP A 18 -3.296 -0.212 2.521 1.00 13.30 C ATOM 246 C ASP A 18 -2.464 1.055 2.348 1.00 11.20 C ATOM 247 O ASP A 18 -2.897 2.011 1.705 1.00 54.21 O ATOM 248 CB ASP A 18 -4.131 -0.118 3.799 1.00 72.23 C ATOM 249 CG ASP A 18 -5.523 -0.692 3.624 1.00 15.13 C ATOM 250 OD1 ASP A 18 -5.644 -1.788 3.036 1.00 43.33 O ATOM 251 OD2 ASP A 18 -6.492 -0.047 4.075 1.00 72.10 O ATOM 0 H ASP A 18 -2.568 -1.978 3.386 1.00 11.15 H new ATOM 0 HA ASP A 18 -3.965 -0.306 1.666 1.00 13.30 H new ATOM 0 HB2 ASP A 18 -3.621 -0.649 4.603 1.00 72.23 H new ATOM 0 HB3 ASP A 18 -4.207 0.926 4.104 1.00 72.23 H new ATOM 255 N GLU A 19 -1.267 1.055 2.928 1.00 44.21 N ATOM 256 CA GLU A 19 -0.377 2.206 2.839 1.00 70.24 C ATOM 257 C GLU A 19 0.007 2.486 1.388 1.00 54.23 C ATOM 258 O GLU A 19 0.227 3.635 1.004 1.00 72.44 O ATOM 259 CB GLU A 19 0.884 1.969 3.674 1.00 3.45 C ATOM 260 CG GLU A 19 0.688 2.229 5.158 1.00 23.14 C ATOM 261 CD GLU A 19 1.055 3.646 5.555 1.00 31.23 C ATOM 262 OE1 GLU A 19 0.517 4.591 4.943 1.00 34.31 O ATOM 263 OE2 GLU A 19 1.881 3.808 6.478 1.00 21.53 O ATOM 0 H GLU A 19 -0.892 0.272 3.463 1.00 44.21 H new ATOM 0 HA GLU A 19 -0.907 3.074 3.231 1.00 70.24 H new ATOM 0 HB2 GLU A 19 1.214 0.940 3.534 1.00 3.45 H new ATOM 0 HB3 GLU A 19 1.682 2.613 3.303 1.00 3.45 H new ATOM 0 HG2 GLU A 19 -0.352 2.040 5.422 1.00 23.14 H new ATOM 0 HG3 GLU A 19 1.295 1.527 5.729 1.00 23.14 H new ATOM 268 N CYS A 20 0.085 1.428 0.588 1.00 12.33 N ATOM 269 CA CYS A 20 0.443 1.559 -0.819 1.00 35.21 C ATOM 270 C CYS A 20 -0.802 1.742 -1.682 1.00 41.05 C ATOM 271 O CYS A 20 -1.744 0.952 -1.609 1.00 32.13 O ATOM 272 CB CYS A 20 1.222 0.327 -1.285 1.00 53.00 C ATOM 273 SG CYS A 20 2.929 0.683 -1.814 1.00 4.22 S ATOM 0 H CYS A 20 -0.095 0.471 0.890 1.00 12.33 H new ATOM 0 HA CYS A 20 1.073 2.442 -0.927 1.00 35.21 H new ATOM 0 HB2 CYS A 20 1.249 -0.401 -0.474 1.00 53.00 H new ATOM 0 HB3 CYS A 20 0.686 -0.137 -2.113 1.00 53.00 H new ATOM 277 N CYS A 21 -0.799 2.790 -2.500 1.00 12.50 N ATOM 278 CA CYS A 21 -1.927 3.079 -3.376 1.00 4.44 C ATOM 279 C CYS A 21 -2.183 1.918 -4.334 1.00 32.03 C ATOM 280 O CYS A 21 -3.315 1.689 -4.759 1.00 13.43 O ATOM 281 CB CYS A 21 -1.669 4.361 -4.169 1.00 22.10 C ATOM 282 SG CYS A 21 -2.828 5.715 -3.794 1.00 13.22 S ATOM 0 H CYS A 21 -0.027 3.453 -2.574 1.00 12.50 H new ATOM 0 HA CYS A 21 -2.812 3.216 -2.754 1.00 4.44 H new ATOM 0 HB2 CYS A 21 -0.653 4.701 -3.968 1.00 22.10 H new ATOM 0 HB3 CYS A 21 -1.725 4.134 -5.234 1.00 22.10 H new ATOM 286 N SER A 22 -1.123 1.191 -4.669 1.00 34.32 N ATOM 287 CA SER A 22 -1.230 0.057 -5.579 1.00 4.02 C ATOM 288 C SER A 22 -1.661 -1.201 -4.831 1.00 60.11 C ATOM 289 O SER A 22 -2.099 -2.179 -5.437 1.00 73.30 O ATOM 290 CB SER A 22 0.106 -0.188 -6.284 1.00 64.11 C ATOM 291 OG SER A 22 -0.093 -0.696 -7.592 1.00 30.25 O ATOM 0 H SER A 22 -0.179 1.367 -4.324 1.00 34.32 H new ATOM 0 HA SER A 22 -1.988 0.293 -6.326 1.00 4.02 H new ATOM 0 HB2 SER A 22 0.670 0.743 -6.334 1.00 64.11 H new ATOM 0 HB3 SER A 22 0.703 -0.892 -5.704 1.00 64.11 H new ATOM 0 HG SER A 22 0.776 -0.843 -8.022 1.00 30.25 H new ATOM 296 N LYS A 23 -1.535 -1.169 -3.509 1.00 41.13 N ATOM 297 CA LYS A 23 -1.912 -2.303 -2.675 1.00 41.04 C ATOM 298 C LYS A 23 -1.025 -3.510 -2.966 1.00 44.22 C ATOM 299 O LYS A 23 -1.515 -4.628 -3.122 1.00 31.24 O ATOM 300 CB LYS A 23 -3.380 -2.668 -2.907 1.00 71.41 C ATOM 301 CG LYS A 23 -4.325 -1.485 -2.792 1.00 25.51 C ATOM 302 CD LYS A 23 -5.233 -1.612 -1.580 1.00 62.54 C ATOM 303 CE LYS A 23 -6.322 -0.549 -1.586 1.00 63.21 C ATOM 304 NZ LYS A 23 -7.648 -1.112 -1.207 1.00 71.15 N ATOM 0 H LYS A 23 -1.174 -0.368 -2.991 1.00 41.13 H new ATOM 0 HA LYS A 23 -1.776 -2.016 -1.632 1.00 41.04 H new ATOM 0 HB2 LYS A 23 -3.484 -3.110 -3.898 1.00 71.41 H new ATOM 0 HB3 LYS A 23 -3.675 -3.430 -2.185 1.00 71.41 H new ATOM 0 HG2 LYS A 23 -3.748 -0.563 -2.720 1.00 25.51 H new ATOM 0 HG3 LYS A 23 -4.931 -1.413 -3.695 1.00 25.51 H new ATOM 0 HD2 LYS A 23 -5.689 -2.602 -1.568 1.00 62.54 H new ATOM 0 HD3 LYS A 23 -4.641 -1.523 -0.669 1.00 62.54 H new ATOM 0 HE2 LYS A 23 -6.055 0.249 -0.893 1.00 63.21 H new ATOM 0 HE3 LYS A 23 -6.387 -0.101 -2.578 1.00 63.21 H new ATOM 0 HZ1 LYS A 23 -8.363 -0.357 -1.223 1.00 71.15 H new ATOM 0 HZ2 LYS A 23 -7.915 -1.856 -1.883 1.00 71.15 H new ATOM 0 HZ3 LYS A 23 -7.593 -1.517 -0.250 1.00 71.15 H new ATOM 314 N ARG A 24 0.281 -3.276 -3.036 1.00 21.34 N ATOM 315 CA ARG A 24 1.235 -4.344 -3.308 1.00 21.41 C ATOM 316 C ARG A 24 2.368 -4.334 -2.286 1.00 0.40 C ATOM 317 O ARG A 24 3.507 -4.678 -2.603 1.00 5.40 O ATOM 318 CB ARG A 24 1.806 -4.201 -4.720 1.00 31.31 C ATOM 319 CG ARG A 24 1.170 -5.139 -5.733 1.00 1.11 C ATOM 320 CD ARG A 24 1.401 -6.596 -5.364 1.00 22.03 C ATOM 321 NE ARG A 24 1.603 -7.433 -6.543 1.00 72.42 N ATOM 322 CZ ARG A 24 0.622 -7.799 -7.362 1.00 51.15 C ATOM 323 NH1 ARG A 24 -0.622 -7.402 -7.130 1.00 0.15 N ATOM 324 NH2 ARG A 24 0.885 -8.562 -8.414 1.00 2.41 N ATOM 0 H ARG A 24 0.703 -2.356 -2.908 1.00 21.34 H new ATOM 0 HA ARG A 24 0.708 -5.295 -3.232 1.00 21.41 H new ATOM 0 HB2 ARG A 24 1.671 -3.173 -5.055 1.00 31.31 H new ATOM 0 HB3 ARG A 24 2.880 -4.387 -4.689 1.00 31.31 H new ATOM 0 HG2 ARG A 24 0.099 -4.942 -5.791 1.00 1.11 H new ATOM 0 HG3 ARG A 24 1.584 -4.943 -6.722 1.00 1.11 H new ATOM 0 HD2 ARG A 24 2.271 -6.671 -4.712 1.00 22.03 H new ATOM 0 HD3 ARG A 24 0.546 -6.967 -4.798 1.00 22.03 H new ATOM 0 HE ARG A 24 2.549 -7.755 -6.750 1.00 72.42 H new ATOM 0 HH11 ARG A 24 -0.828 -6.815 -6.322 1.00 0.15 H new ATOM 0 HH12 ARG A 24 -1.373 -7.684 -7.760 1.00 0.15 H new ATOM 0 HH21 ARG A 24 1.841 -8.869 -8.595 1.00 2.41 H new ATOM 0 HH22 ARG A 24 0.132 -8.842 -9.042 1.00 2.41 H new ATOM 335 N CYS A 25 2.048 -3.939 -1.059 1.00 43.43 N ATOM 336 CA CYS A 25 3.038 -3.882 0.010 1.00 42.23 C ATOM 337 C CYS A 25 3.135 -5.224 0.731 1.00 34.23 C ATOM 338 O CYS A 25 2.164 -5.977 0.800 1.00 13.14 O ATOM 339 CB CYS A 25 2.680 -2.778 1.007 1.00 20.11 C ATOM 340 SG CYS A 25 4.102 -2.134 1.945 1.00 35.53 S ATOM 0 H CYS A 25 1.110 -3.653 -0.780 1.00 43.43 H new ATOM 0 HA CYS A 25 4.007 -3.658 -0.436 1.00 42.23 H new ATOM 0 HB2 CYS A 25 2.211 -1.955 0.468 1.00 20.11 H new ATOM 0 HB3 CYS A 25 1.940 -3.163 1.709 1.00 20.11 H new ATOM 344 N LEU A 26 4.315 -5.515 1.269 1.00 72.20 N ATOM 345 CA LEU A 26 4.541 -6.765 1.986 1.00 55.12 C ATOM 346 C LEU A 26 5.246 -6.510 3.315 1.00 43.12 C ATOM 347 O LEU A 26 6.000 -5.548 3.455 1.00 44.04 O ATOM 348 CB LEU A 26 5.371 -7.724 1.131 1.00 32.20 C ATOM 349 CG LEU A 26 5.432 -9.173 1.615 1.00 51.14 C ATOM 350 CD1 LEU A 26 4.173 -9.924 1.213 1.00 41.23 C ATOM 351 CD2 LEU A 26 6.669 -9.867 1.063 1.00 33.40 C ATOM 0 H LEU A 26 5.129 -4.902 1.222 1.00 72.20 H new ATOM 0 HA LEU A 26 3.571 -7.218 2.191 1.00 55.12 H new ATOM 0 HB2 LEU A 26 4.968 -7.717 0.118 1.00 32.20 H new ATOM 0 HB3 LEU A 26 6.389 -7.338 1.072 1.00 32.20 H new ATOM 0 HG LEU A 26 5.496 -9.170 2.703 1.00 51.14 H new ATOM 0 HD11 LEU A 26 4.235 -10.953 1.566 1.00 41.23 H new ATOM 0 HD12 LEU A 26 3.303 -9.440 1.657 1.00 41.23 H new ATOM 0 HD13 LEU A 26 4.077 -9.918 0.127 1.00 41.23 H new ATOM 0 HD21 LEU A 26 6.697 -10.897 1.417 1.00 33.40 H new ATOM 0 HD22 LEU A 26 6.635 -9.859 -0.026 1.00 33.40 H new ATOM 0 HD23 LEU A 26 7.562 -9.343 1.402 1.00 33.40 H new ATOM 362 N PHE A 27 4.996 -7.380 4.287 1.00 74.42 N ATOM 363 CA PHE A 27 5.608 -7.251 5.605 1.00 12.34 C ATOM 364 C PHE A 27 7.115 -7.481 5.530 1.00 21.32 C ATOM 365 O PHE A 27 7.879 -6.921 6.316 1.00 65.24 O ATOM 366 CB PHE A 27 4.977 -8.244 6.583 1.00 52.45 C ATOM 367 CG PHE A 27 3.665 -7.779 7.147 1.00 34.22 C ATOM 368 CD1 PHE A 27 2.600 -7.487 6.310 1.00 21.20 C ATOM 369 CD2 PHE A 27 3.497 -7.633 8.514 1.00 13.42 C ATOM 370 CE1 PHE A 27 1.392 -7.058 6.826 1.00 44.41 C ATOM 371 CE2 PHE A 27 2.290 -7.205 9.036 1.00 22.04 C ATOM 372 CZ PHE A 27 1.237 -6.916 8.191 1.00 55.32 C ATOM 0 H PHE A 27 4.374 -8.182 4.188 1.00 74.42 H new ATOM 0 HA PHE A 27 5.431 -6.237 5.963 1.00 12.34 H new ATOM 0 HB2 PHE A 27 4.828 -9.197 6.075 1.00 52.45 H new ATOM 0 HB3 PHE A 27 5.672 -8.425 7.403 1.00 52.45 H new ATOM 0 HD1 PHE A 27 2.715 -7.596 5.242 1.00 21.20 H new ATOM 0 HD2 PHE A 27 4.318 -7.856 9.180 1.00 13.42 H new ATOM 0 HE1 PHE A 27 0.570 -6.834 6.162 1.00 44.41 H new ATOM 0 HE2 PHE A 27 2.171 -7.097 10.104 1.00 22.04 H new ATOM 0 HZ PHE A 27 0.294 -6.580 8.597 1.00 55.32 H new ATOM 381 N TYR A 28 7.534 -8.308 4.580 1.00 24.15 N ATOM 382 CA TYR A 28 8.949 -8.616 4.404 1.00 42.22 C ATOM 383 C TYR A 28 9.622 -7.584 3.505 1.00 64.32 C ATOM 384 O TYR A 28 10.665 -7.029 3.851 1.00 52.42 O ATOM 385 CB TYR A 28 9.118 -10.015 3.808 1.00 43.05 C ATOM 386 CG TYR A 28 8.635 -11.123 4.717 1.00 43.42 C ATOM 387 CD1 TYR A 28 7.344 -11.624 4.608 1.00 4.24 C ATOM 388 CD2 TYR A 28 9.470 -11.667 5.685 1.00 65.43 C ATOM 389 CE1 TYR A 28 6.899 -12.636 5.438 1.00 31.12 C ATOM 390 CE2 TYR A 28 9.033 -12.679 6.517 1.00 14.24 C ATOM 391 CZ TYR A 28 7.746 -13.161 6.389 1.00 71.23 C ATOM 392 OH TYR A 28 7.308 -14.168 7.217 1.00 4.41 O ATOM 0 H TYR A 28 6.915 -8.778 3.919 1.00 24.15 H new ATOM 0 HA TYR A 28 9.426 -8.586 5.383 1.00 42.22 H new ATOM 0 HB2 TYR A 28 8.574 -10.067 2.865 1.00 43.05 H new ATOM 0 HB3 TYR A 28 10.171 -10.178 3.578 1.00 43.05 H new ATOM 0 HD1 TYR A 28 6.677 -11.216 3.863 1.00 4.24 H new ATOM 0 HD2 TYR A 28 10.478 -11.292 5.789 1.00 65.43 H new ATOM 0 HE1 TYR A 28 5.892 -13.013 5.341 1.00 31.12 H new ATOM 0 HE2 TYR A 28 9.695 -13.091 7.264 1.00 14.24 H new ATOM 0 HH TYR A 28 8.029 -14.425 7.829 1.00 4.41 H new ATOM 401 N ALA A 29 9.018 -7.331 2.349 1.00 61.12 N ATOM 402 CA ALA A 29 9.556 -6.364 1.400 1.00 21.34 C ATOM 403 C ALA A 29 9.458 -4.944 1.948 1.00 24.31 C ATOM 404 O ALA A 29 10.378 -4.143 1.790 1.00 43.14 O ATOM 405 CB ALA A 29 8.829 -6.470 0.068 1.00 2.14 C ATOM 0 H ALA A 29 8.155 -7.783 2.047 1.00 61.12 H new ATOM 0 HA ALA A 29 10.610 -6.593 1.244 1.00 21.34 H new ATOM 0 HB1 ALA A 29 9.241 -5.742 -0.631 1.00 2.14 H new ATOM 0 HB2 ALA A 29 8.956 -7.474 -0.337 1.00 2.14 H new ATOM 0 HB3 ALA A 29 7.768 -6.270 0.216 1.00 2.14 H new ATOM 411 N ALA A 30 8.335 -4.641 2.591 1.00 71.15 N ATOM 412 CA ALA A 30 8.117 -3.317 3.164 1.00 3.03 C ATOM 413 C ALA A 30 8.109 -2.245 2.080 1.00 12.05 C ATOM 414 O ALA A 30 8.128 -1.049 2.374 1.00 32.52 O ATOM 415 CB ALA A 30 9.183 -3.010 4.205 1.00 72.24 C ATOM 0 H ALA A 30 7.563 -5.293 2.728 1.00 71.15 H new ATOM 0 HA ALA A 30 7.141 -3.314 3.649 1.00 3.03 H new ATOM 0 HB1 ALA A 30 9.008 -2.019 4.624 1.00 72.24 H new ATOM 0 HB2 ALA A 30 9.139 -3.753 5.001 1.00 72.24 H new ATOM 0 HB3 ALA A 30 10.167 -3.037 3.737 1.00 72.24 H new ATOM 421 N LYS A 31 8.081 -2.679 0.824 1.00 34.24 N ATOM 422 CA LYS A 31 8.070 -1.757 -0.304 1.00 22.22 C ATOM 423 C LYS A 31 7.159 -2.268 -1.415 1.00 22.40 C ATOM 424 O LYS A 31 7.128 -3.464 -1.707 1.00 1.32 O ATOM 425 CB LYS A 31 9.489 -1.562 -0.844 1.00 4.22 C ATOM 426 CG LYS A 31 9.531 -1.042 -2.271 1.00 12.42 C ATOM 427 CD LYS A 31 9.633 -2.176 -3.276 1.00 61.02 C ATOM 428 CE LYS A 31 11.058 -2.694 -3.388 1.00 62.44 C ATOM 429 NZ LYS A 31 11.279 -3.439 -4.660 1.00 3.33 N ATOM 0 H LYS A 31 8.066 -3.665 0.562 1.00 34.24 H new ATOM 0 HA LYS A 31 7.686 -0.799 0.046 1.00 22.22 H new ATOM 0 HB2 LYS A 31 10.023 -0.866 -0.197 1.00 4.22 H new ATOM 0 HB3 LYS A 31 10.020 -2.512 -0.797 1.00 4.22 H new ATOM 0 HG2 LYS A 31 8.634 -0.456 -2.472 1.00 12.42 H new ATOM 0 HG3 LYS A 31 10.382 -0.372 -2.390 1.00 12.42 H new ATOM 0 HD2 LYS A 31 8.971 -2.989 -2.977 1.00 61.02 H new ATOM 0 HD3 LYS A 31 9.292 -1.830 -4.252 1.00 61.02 H new ATOM 0 HE2 LYS A 31 11.754 -1.857 -3.331 1.00 62.44 H new ATOM 0 HE3 LYS A 31 11.275 -3.347 -2.542 1.00 62.44 H new ATOM 0 HZ1 LYS A 31 12.271 -3.337 -4.954 1.00 3.33 H new ATOM 0 HZ2 LYS A 31 11.062 -4.446 -4.515 1.00 3.33 H new ATOM 0 HZ3 LYS A 31 10.658 -3.054 -5.400 1.00 3.33 H new ATOM 439 N CYS A 32 6.418 -1.354 -2.034 1.00 14.43 N ATOM 440 CA CYS A 32 5.505 -1.712 -3.113 1.00 55.04 C ATOM 441 C CYS A 32 6.224 -2.526 -4.185 1.00 42.15 C ATOM 442 O CYS A 32 7.112 -2.022 -4.872 1.00 65.14 O ATOM 443 CB CYS A 32 4.899 -0.452 -3.735 1.00 44.43 C ATOM 444 SG CYS A 32 3.094 -0.314 -3.529 1.00 21.24 S ATOM 0 H CYS A 32 6.432 -0.360 -1.806 1.00 14.43 H new ATOM 0 HA CYS A 32 4.706 -2.322 -2.693 1.00 55.04 H new ATOM 0 HB2 CYS A 32 5.372 0.423 -3.290 1.00 44.43 H new ATOM 0 HB3 CYS A 32 5.135 -0.436 -4.799 1.00 44.43 H new ATOM 448 N VAL A 33 5.833 -3.789 -4.322 1.00 0.54 N ATOM 449 CA VAL A 33 6.437 -4.674 -5.310 1.00 35.11 C ATOM 450 C VAL A 33 5.412 -5.127 -6.343 1.00 1.55 C ATOM 451 O VAL A 33 4.304 -5.536 -5.995 1.00 55.23 O ATOM 452 CB VAL A 33 7.062 -5.914 -4.646 1.00 31.33 C ATOM 453 CG1 VAL A 33 8.435 -5.583 -4.079 1.00 71.52 C ATOM 454 CG2 VAL A 33 6.145 -6.455 -3.559 1.00 3.21 C ATOM 0 H VAL A 33 5.100 -4.222 -3.760 1.00 0.54 H new ATOM 0 HA VAL A 33 7.221 -4.103 -5.807 1.00 35.11 H new ATOM 0 HB VAL A 33 7.185 -6.687 -5.405 1.00 31.33 H new ATOM 0 HG11 VAL A 33 8.861 -6.472 -3.614 1.00 71.52 H new ATOM 0 HG12 VAL A 33 9.089 -5.246 -4.883 1.00 71.52 H new ATOM 0 HG13 VAL A 33 8.340 -4.794 -3.333 1.00 71.52 H new ATOM 0 HG21 VAL A 33 6.602 -7.332 -3.100 1.00 3.21 H new ATOM 0 HG22 VAL A 33 5.988 -5.688 -2.800 1.00 3.21 H new ATOM 0 HG23 VAL A 33 5.186 -6.733 -3.997 1.00 3.21 H new ATOM 464 N SER A 34 5.788 -5.050 -7.616 1.00 34.41 N ATOM 465 CA SER A 34 4.899 -5.449 -8.701 1.00 1.31 C ATOM 466 C SER A 34 4.384 -6.869 -8.488 1.00 14.03 C ATOM 467 O SER A 34 4.970 -7.645 -7.735 1.00 14.13 O ATOM 468 CB SER A 34 5.625 -5.353 -10.044 1.00 75.31 C ATOM 469 OG SER A 34 5.140 -6.324 -10.956 1.00 52.24 O ATOM 0 H SER A 34 6.702 -4.715 -7.921 1.00 34.41 H new ATOM 0 HA SER A 34 4.046 -4.770 -8.707 1.00 1.31 H new ATOM 0 HB2 SER A 34 5.490 -4.356 -10.463 1.00 75.31 H new ATOM 0 HB3 SER A 34 6.695 -5.493 -9.893 1.00 75.31 H new ATOM 0 HG SER A 34 5.618 -6.241 -11.807 1.00 52.24 H new TER 474 SER A 34