USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=8 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+ -99:sc= 0.0505 (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=-0.34) USER MOD Single : A 6 GLN : amide:sc= -1.29 K(o=-1.3,f=-2.3) USER MOD Single : A 8 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.166) 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=-0.014) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -24:sc= 0.0738 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+ -152:sc= -0.0181 (180deg=-1.51) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -6.148 21.167 -13.199 1.00 20.23 N ATOM 2 CA SER A 1 -4.749 20.756 -13.207 1.00 22.42 C ATOM 3 C SER A 1 -4.552 19.483 -12.391 1.00 24.24 C ATOM 4 O SER A 1 -5.319 19.197 -11.472 1.00 74.52 O ATOM 5 CB SER A 1 -3.865 21.874 -12.651 1.00 70.21 C ATOM 6 OG SER A 1 -2.497 21.505 -12.681 1.00 65.24 O ATOM 0 H1 SER A 1 -6.607 20.853 -14.078 1.00 20.23 H new ATOM 0 H2 SER A 1 -6.631 20.739 -12.383 1.00 20.23 H new ATOM 0 H3 SER A 1 -6.205 22.203 -13.130 1.00 20.23 H new ATOM 0 HA SER A 1 -4.461 20.553 -14.238 1.00 22.42 H new ATOM 0 HB2 SER A 1 -4.013 22.783 -13.234 1.00 70.21 H new ATOM 0 HB3 SER A 1 -4.161 22.101 -11.627 1.00 70.21 H new ATOM 0 HG SER A 1 -1.953 22.237 -12.322 1.00 65.24 H new ATOM 11 N GLN A 2 -3.517 18.722 -12.733 1.00 45.43 N ATOM 12 CA GLN A 2 -3.219 17.479 -12.033 1.00 14.41 C ATOM 13 C GLN A 2 -1.810 17.508 -11.449 1.00 33.32 C ATOM 14 O GLN A 2 -0.853 17.872 -12.132 1.00 3.31 O ATOM 15 CB GLN A 2 -3.367 16.286 -12.981 1.00 32.44 C ATOM 16 CG GLN A 2 -4.812 15.927 -13.284 1.00 25.24 C ATOM 17 CD GLN A 2 -5.471 15.157 -12.157 1.00 25.03 C ATOM 18 OE1 GLN A 2 -5.228 13.962 -11.980 1.00 53.12 O ATOM 19 NE2 GLN A 2 -6.310 15.838 -11.386 1.00 63.52 N ATOM 0 H GLN A 2 -2.871 18.945 -13.490 1.00 45.43 H new ATOM 0 HA GLN A 2 -3.930 17.373 -11.214 1.00 14.41 H new ATOM 0 HB2 GLN A 2 -2.853 16.509 -13.916 1.00 32.44 H new ATOM 0 HB3 GLN A 2 -2.870 15.420 -12.543 1.00 32.44 H new ATOM 0 HG2 GLN A 2 -5.377 16.840 -13.474 1.00 25.24 H new ATOM 0 HG3 GLN A 2 -4.851 15.332 -14.197 1.00 25.24 H new ATOM 0 HE21 GLN A 2 -6.482 16.827 -11.568 1.00 63.52 H new ATOM 0 HE22 GLN A 2 -6.783 15.373 -10.611 1.00 63.52 H new ATOM 26 N GLU A 3 -1.691 17.120 -10.182 1.00 52.11 N ATOM 27 CA GLU A 3 -0.399 17.103 -9.508 1.00 73.52 C ATOM 28 C GLU A 3 -0.396 16.091 -8.365 1.00 72.20 C ATOM 29 O GLU A 3 -0.053 16.424 -7.231 1.00 62.44 O ATOM 30 CB GLU A 3 -0.060 18.496 -8.972 1.00 14.41 C ATOM 31 CG GLU A 3 -1.209 19.161 -8.235 1.00 32.41 C ATOM 32 CD GLU A 3 -0.742 19.990 -7.055 1.00 30.12 C ATOM 33 OE1 GLU A 3 -0.647 19.435 -5.940 1.00 21.14 O ATOM 34 OE2 GLU A 3 -0.473 21.195 -7.245 1.00 51.31 O ATOM 0 H GLU A 3 -2.473 16.814 -9.603 1.00 52.11 H new ATOM 0 HA GLU A 3 0.358 16.807 -10.234 1.00 73.52 H new ATOM 0 HB2 GLU A 3 0.795 18.419 -8.301 1.00 14.41 H new ATOM 0 HB3 GLU A 3 0.244 19.132 -9.804 1.00 14.41 H new ATOM 0 HG2 GLU A 3 -1.759 19.798 -8.927 1.00 32.41 H new ATOM 0 HG3 GLU A 3 -1.903 18.396 -7.885 1.00 32.41 H new ATOM 39 N GLN A 4 -0.780 14.857 -8.673 1.00 63.22 N ATOM 40 CA GLN A 4 -0.823 13.799 -7.672 1.00 12.35 C ATOM 41 C GLN A 4 0.169 12.690 -8.009 1.00 24.53 C ATOM 42 O GLN A 4 0.058 12.041 -9.049 1.00 34.34 O ATOM 43 CB GLN A 4 -2.235 13.221 -7.569 1.00 41.33 C ATOM 44 CG GLN A 4 -2.891 13.454 -6.217 1.00 54.21 C ATOM 45 CD GLN A 4 -4.320 12.950 -6.167 1.00 41.23 C ATOM 46 OE1 GLN A 4 -4.650 11.921 -6.757 1.00 73.35 O ATOM 47 NE2 GLN A 4 -5.179 13.676 -5.460 1.00 23.12 N ATOM 0 H GLN A 4 -1.066 14.565 -9.608 1.00 63.22 H new ATOM 0 HA GLN A 4 -0.545 14.232 -6.711 1.00 12.35 H new ATOM 0 HB2 GLN A 4 -2.857 13.664 -8.347 1.00 41.33 H new ATOM 0 HB3 GLN A 4 -2.195 12.149 -7.764 1.00 41.33 H new ATOM 0 HG2 GLN A 4 -2.307 12.956 -5.443 1.00 54.21 H new ATOM 0 HG3 GLN A 4 -2.878 14.520 -5.990 1.00 54.21 H new ATOM 0 HE21 GLN A 4 -4.863 14.522 -4.987 1.00 23.12 H new ATOM 0 HE22 GLN A 4 -6.155 13.387 -5.391 1.00 23.12 H new ATOM 54 N ARG A 5 1.137 12.479 -7.123 1.00 24.24 N ATOM 55 CA ARG A 5 2.149 11.451 -7.328 1.00 44.30 C ATOM 56 C ARG A 5 1.776 10.166 -6.594 1.00 24.55 C ATOM 57 O ARG A 5 2.637 9.482 -6.043 1.00 51.44 O ATOM 58 CB ARG A 5 3.515 11.946 -6.848 1.00 4.14 C ATOM 59 CG ARG A 5 4.685 11.314 -7.584 1.00 0.41 C ATOM 60 CD ARG A 5 6.010 11.653 -6.919 1.00 24.14 C ATOM 61 NE ARG A 5 6.958 12.245 -7.859 1.00 54.10 N ATOM 62 CZ ARG A 5 7.622 11.544 -8.773 1.00 32.21 C ATOM 63 NH1 ARG A 5 7.441 10.234 -8.869 1.00 2.14 N ATOM 64 NH2 ARG A 5 8.468 12.155 -9.592 1.00 62.22 N ATOM 0 H ARG A 5 1.241 13.007 -6.256 1.00 24.24 H new ATOM 0 HA ARG A 5 2.202 11.238 -8.396 1.00 44.30 H new ATOM 0 HB2 ARG A 5 3.563 13.028 -6.969 1.00 4.14 H new ATOM 0 HB3 ARG A 5 3.613 11.739 -5.782 1.00 4.14 H new ATOM 0 HG2 ARG A 5 4.557 10.232 -7.612 1.00 0.41 H new ATOM 0 HG3 ARG A 5 4.696 11.660 -8.617 1.00 0.41 H new ATOM 0 HD2 ARG A 5 5.836 12.345 -6.095 1.00 24.14 H new ATOM 0 HD3 ARG A 5 6.442 10.749 -6.489 1.00 24.14 H new ATOM 0 HE ARG A 5 7.120 13.251 -7.812 1.00 54.10 H new ATOM 0 HH11 ARG A 5 6.791 9.762 -8.241 1.00 2.14 H new ATOM 0 HH12 ARG A 5 7.952 9.699 -9.571 1.00 2.14 H new ATOM 0 HH21 ARG A 5 8.609 13.163 -9.521 1.00 62.22 H new ATOM 0 HH22 ARG A 5 8.977 11.617 -10.293 1.00 62.22 H new ATOM 75 N GLN A 6 0.485 9.847 -6.590 1.00 43.01 N ATOM 76 CA GLN A 6 -0.002 8.646 -5.923 1.00 41.20 C ATOM 77 C GLN A 6 0.459 8.605 -4.469 1.00 73.21 C ATOM 78 O GLN A 6 1.044 9.565 -3.966 1.00 30.24 O ATOM 79 CB GLN A 6 0.481 7.396 -6.658 1.00 64.51 C ATOM 80 CG GLN A 6 -0.609 6.360 -6.880 1.00 0.03 C ATOM 81 CD GLN A 6 -0.061 4.952 -6.999 1.00 2.42 C ATOM 82 OE1 GLN A 6 0.812 4.546 -6.232 1.00 32.32 O ATOM 83 NE2 GLN A 6 -0.572 4.198 -7.965 1.00 71.04 N ATOM 0 H GLN A 6 -0.241 10.403 -7.041 1.00 43.01 H new ATOM 0 HA GLN A 6 -1.092 8.670 -5.939 1.00 41.20 H new ATOM 0 HB2 GLN A 6 0.894 7.689 -7.623 1.00 64.51 H new ATOM 0 HB3 GLN A 6 1.292 6.941 -6.089 1.00 64.51 H new ATOM 0 HG2 GLN A 6 -1.318 6.401 -6.053 1.00 0.03 H new ATOM 0 HG3 GLN A 6 -1.162 6.608 -7.786 1.00 0.03 H new ATOM 0 HE21 GLN A 6 -1.295 4.575 -8.578 1.00 71.04 H new ATOM 0 HE22 GLN A 6 -0.242 3.241 -8.094 1.00 71.04 H new ATOM 90 N CYS A 7 0.193 7.489 -3.800 1.00 60.03 N ATOM 91 CA CYS A 7 0.580 7.323 -2.405 1.00 74.31 C ATOM 92 C CYS A 7 1.959 6.677 -2.296 1.00 41.34 C ATOM 93 O CYS A 7 2.852 7.202 -1.630 1.00 64.53 O ATOM 94 CB CYS A 7 -0.454 6.470 -1.665 1.00 2.41 C ATOM 95 SG CYS A 7 -2.180 6.840 -2.115 1.00 33.30 S ATOM 0 H CYS A 7 -0.290 6.685 -4.202 1.00 60.03 H new ATOM 0 HA CYS A 7 0.623 8.311 -1.946 1.00 74.31 H new ATOM 0 HB2 CYS A 7 -0.254 5.418 -1.868 1.00 2.41 H new ATOM 0 HB3 CYS A 7 -0.330 6.617 -0.592 1.00 2.41 H new ATOM 99 N LYS A 8 2.125 5.535 -2.955 1.00 50.45 N ATOM 100 CA LYS A 8 3.394 4.818 -2.935 1.00 14.15 C ATOM 101 C LYS A 8 3.481 3.834 -4.097 1.00 2.44 C ATOM 102 O LYS A 8 2.865 2.769 -4.070 1.00 25.42 O ATOM 103 CB LYS A 8 3.561 4.073 -1.609 1.00 45.25 C ATOM 104 CG LYS A 8 4.200 4.912 -0.515 1.00 75.25 C ATOM 105 CD LYS A 8 3.181 5.333 0.531 1.00 73.21 C ATOM 106 CE LYS A 8 3.483 4.708 1.885 1.00 61.44 C ATOM 107 NZ LYS A 8 2.540 5.182 2.936 1.00 64.31 N ATOM 0 H LYS A 8 1.396 5.086 -3.510 1.00 50.45 H new ATOM 0 HA LYS A 8 4.197 5.548 -3.039 1.00 14.15 H new ATOM 0 HB2 LYS A 8 2.584 3.731 -1.269 1.00 45.25 H new ATOM 0 HB3 LYS A 8 4.169 3.184 -1.776 1.00 45.25 H new ATOM 0 HG2 LYS A 8 4.998 4.343 -0.038 1.00 75.25 H new ATOM 0 HG3 LYS A 8 4.658 5.798 -0.955 1.00 75.25 H new ATOM 0 HD2 LYS A 8 3.179 6.419 0.622 1.00 73.21 H new ATOM 0 HD3 LYS A 8 2.183 5.039 0.207 1.00 73.21 H new ATOM 0 HE2 LYS A 8 3.423 3.623 1.806 1.00 61.44 H new ATOM 0 HE3 LYS A 8 4.505 4.950 2.177 1.00 61.44 H new ATOM 0 HZ1 LYS A 8 2.911 4.930 3.874 1.00 64.31 H new ATOM 0 HZ2 LYS A 8 2.437 6.215 2.870 1.00 64.31 H new ATOM 0 HZ3 LYS A 8 1.612 4.732 2.798 1.00 64.31 H new ATOM 117 N LYS A 9 4.252 4.198 -5.118 1.00 61.20 N ATOM 118 CA LYS A 9 4.423 3.347 -6.289 1.00 45.51 C ATOM 119 C LYS A 9 5.470 2.268 -6.029 1.00 53.34 C ATOM 120 O LYS A 9 5.954 2.118 -4.908 1.00 41.01 O ATOM 121 CB LYS A 9 4.831 4.188 -7.500 1.00 23.31 C ATOM 122 CG LYS A 9 3.873 5.329 -7.801 1.00 74.25 C ATOM 123 CD LYS A 9 3.443 5.326 -9.257 1.00 43.40 C ATOM 124 CE LYS A 9 3.083 6.725 -9.734 1.00 12.14 C ATOM 125 NZ LYS A 9 2.229 6.692 -10.954 1.00 0.04 N ATOM 0 H LYS A 9 4.768 5.077 -5.157 1.00 61.20 H new ATOM 0 HA LYS A 9 3.470 2.861 -6.497 1.00 45.51 H new ATOM 0 HB2 LYS A 9 5.827 4.597 -7.329 1.00 23.31 H new ATOM 0 HB3 LYS A 9 4.898 3.541 -8.375 1.00 23.31 H new ATOM 0 HG2 LYS A 9 2.995 5.246 -7.161 1.00 74.25 H new ATOM 0 HG3 LYS A 9 4.352 6.279 -7.564 1.00 74.25 H new ATOM 0 HD2 LYS A 9 4.247 4.926 -9.874 1.00 43.40 H new ATOM 0 HD3 LYS A 9 2.585 4.665 -9.383 1.00 43.40 H new ATOM 0 HE2 LYS A 9 2.560 7.257 -8.939 1.00 12.14 H new ATOM 0 HE3 LYS A 9 3.995 7.283 -9.944 1.00 12.14 H new ATOM 0 HZ1 LYS A 9 2.005 7.664 -11.248 1.00 0.04 H new ATOM 0 HZ2 LYS A 9 2.738 6.207 -11.721 1.00 0.04 H new ATOM 0 HZ3 LYS A 9 1.347 6.181 -10.747 1.00 0.04 H new ATOM 135 N ILE A 10 5.813 1.521 -7.073 1.00 40.30 N ATOM 136 CA ILE A 10 6.805 0.459 -6.958 1.00 72.53 C ATOM 137 C ILE A 10 8.160 1.015 -6.536 1.00 23.42 C ATOM 138 O ILE A 10 8.737 1.858 -7.221 1.00 32.55 O ATOM 139 CB ILE A 10 6.967 -0.306 -8.285 1.00 11.12 C ATOM 140 CG1 ILE A 10 5.611 -0.822 -8.770 1.00 12.50 C ATOM 141 CG2 ILE A 10 7.949 -1.456 -8.118 1.00 24.13 C ATOM 142 CD1 ILE A 10 4.904 -1.702 -7.763 1.00 50.10 C ATOM 0 H ILE A 10 5.419 1.631 -8.007 1.00 40.30 H new ATOM 0 HA ILE A 10 6.444 -0.229 -6.193 1.00 72.53 H new ATOM 0 HB ILE A 10 7.364 0.378 -9.035 1.00 11.12 H new ATOM 0 HG12 ILE A 10 4.972 0.028 -9.009 1.00 12.50 H new ATOM 0 HG13 ILE A 10 5.754 -1.383 -9.694 1.00 12.50 H new ATOM 0 HG21 ILE A 10 8.052 -1.987 -9.065 1.00 24.13 H new ATOM 0 HG22 ILE A 10 8.920 -1.064 -7.814 1.00 24.13 H new ATOM 0 HG23 ILE A 10 7.580 -2.142 -7.356 1.00 24.13 H new ATOM 0 HD11 ILE A 10 3.950 -2.031 -8.174 1.00 50.10 H new ATOM 0 HD12 ILE A 10 5.523 -2.571 -7.542 1.00 50.10 H new ATOM 0 HD13 ILE A 10 4.729 -1.138 -6.847 1.00 50.10 H new ATOM 153 N GLY A 11 8.664 0.534 -5.404 1.00 3.24 N ATOM 154 CA GLY A 11 9.950 0.994 -4.910 1.00 50.44 C ATOM 155 C GLY A 11 9.814 1.935 -3.730 1.00 32.53 C ATOM 156 O GLY A 11 10.810 2.450 -3.222 1.00 22.21 O ATOM 0 H GLY A 11 8.206 -0.166 -4.820 1.00 3.24 H new ATOM 0 HA2 GLY A 11 10.552 0.134 -4.617 1.00 50.44 H new ATOM 0 HA3 GLY A 11 10.485 1.499 -5.714 1.00 50.44 H new ATOM 160 N GLU A 12 8.579 2.161 -3.293 1.00 11.04 N ATOM 161 CA GLU A 12 8.319 3.050 -2.166 1.00 72.23 C ATOM 162 C GLU A 12 8.326 2.275 -0.851 1.00 10.32 C ATOM 163 O GLU A 12 8.443 1.050 -0.839 1.00 45.23 O ATOM 164 CB GLU A 12 6.975 3.758 -2.346 1.00 14.51 C ATOM 165 CG GLU A 12 6.957 4.741 -3.505 1.00 22.04 C ATOM 166 CD GLU A 12 8.259 5.507 -3.641 1.00 61.32 C ATOM 167 OE1 GLU A 12 8.692 6.121 -2.642 1.00 30.33 O ATOM 168 OE2 GLU A 12 8.844 5.494 -4.744 1.00 54.22 O ATOM 0 H GLU A 12 7.744 1.742 -3.701 1.00 11.04 H new ATOM 0 HA GLU A 12 9.113 3.796 -2.133 1.00 72.23 H new ATOM 0 HB2 GLU A 12 6.198 3.010 -2.502 1.00 14.51 H new ATOM 0 HB3 GLU A 12 6.727 4.288 -1.427 1.00 14.51 H new ATOM 0 HG2 GLU A 12 6.759 4.201 -4.431 1.00 22.04 H new ATOM 0 HG3 GLU A 12 6.138 5.446 -3.366 1.00 22.04 H new ATOM 173 N HIS A 13 8.199 3.000 0.257 1.00 34.15 N ATOM 174 CA HIS A 13 8.190 2.383 1.578 1.00 13.40 C ATOM 175 C HIS A 13 6.772 2.314 2.136 1.00 24.02 C ATOM 176 O HIS A 13 5.973 3.231 1.944 1.00 41.11 O ATOM 177 CB HIS A 13 9.090 3.166 2.536 1.00 24.43 C ATOM 178 CG HIS A 13 9.356 2.452 3.824 1.00 65.33 C ATOM 179 ND1 HIS A 13 8.572 2.609 4.948 1.00 41.43 N ATOM 180 CD2 HIS A 13 10.325 1.571 4.165 1.00 32.34 C ATOM 181 CE1 HIS A 13 9.048 1.858 5.925 1.00 21.35 C ATOM 182 NE2 HIS A 13 10.113 1.217 5.475 1.00 4.21 N ATOM 0 H HIS A 13 8.101 4.015 0.265 1.00 34.15 H new ATOM 0 HA HIS A 13 8.573 1.367 1.480 1.00 13.40 H new ATOM 0 HB2 HIS A 13 10.039 3.373 2.042 1.00 24.43 H new ATOM 0 HB3 HIS A 13 8.626 4.128 2.752 1.00 24.43 H new ATOM 0 HD2 HIS A 13 11.118 1.213 3.525 1.00 32.34 H new ATOM 0 HE1 HIS A 13 8.637 1.781 6.921 1.00 21.35 H new ATOM 0 HE2 HIS A 13 10.684 0.566 6.013 1.00 4.21 H new ATOM 189 N CYS A 14 6.465 1.221 2.826 1.00 31.41 N ATOM 190 CA CYS A 14 5.143 1.031 3.411 1.00 10.24 C ATOM 191 C CYS A 14 5.148 -0.135 4.396 1.00 50.24 C ATOM 192 O CYS A 14 5.855 -1.123 4.203 1.00 1.54 O ATOM 193 CB CYS A 14 4.107 0.781 2.312 1.00 4.14 C ATOM 194 SG CYS A 14 4.619 -0.457 1.077 1.00 62.05 S ATOM 0 H CYS A 14 7.114 0.453 2.994 1.00 31.41 H new ATOM 0 HA CYS A 14 4.877 1.940 3.951 1.00 10.24 H new ATOM 0 HB2 CYS A 14 3.175 0.455 2.773 1.00 4.14 H new ATOM 0 HB3 CYS A 14 3.898 1.722 1.803 1.00 4.14 H new ATOM 198 N TYR A 15 4.352 -0.010 5.453 1.00 63.22 N ATOM 199 CA TYR A 15 4.264 -1.051 6.470 1.00 52.43 C ATOM 200 C TYR A 15 3.204 -2.085 6.103 1.00 65.00 C ATOM 201 O TYR A 15 3.343 -3.269 6.407 1.00 64.51 O ATOM 202 CB TYR A 15 3.943 -0.437 7.833 1.00 54.43 C ATOM 203 CG TYR A 15 4.910 0.648 8.251 1.00 71.20 C ATOM 204 CD1 TYR A 15 6.163 0.329 8.762 1.00 24.45 C ATOM 205 CD2 TYR A 15 4.571 1.990 8.138 1.00 52.01 C ATOM 206 CE1 TYR A 15 7.049 1.316 9.147 1.00 55.55 C ATOM 207 CE2 TYR A 15 5.452 2.985 8.518 1.00 75.04 C ATOM 208 CZ TYR A 15 6.689 2.642 9.022 1.00 34.32 C ATOM 209 OH TYR A 15 7.569 3.629 9.404 1.00 52.33 O ATOM 0 H TYR A 15 3.759 0.801 5.627 1.00 63.22 H new ATOM 0 HA TYR A 15 5.231 -1.552 6.523 1.00 52.43 H new ATOM 0 HB2 TYR A 15 2.935 -0.023 7.808 1.00 54.43 H new ATOM 0 HB3 TYR A 15 3.946 -1.224 8.587 1.00 54.43 H new ATOM 0 HD1 TYR A 15 6.448 -0.708 8.860 1.00 24.45 H new ATOM 0 HD2 TYR A 15 3.602 2.261 7.746 1.00 52.01 H new ATOM 0 HE1 TYR A 15 8.018 1.051 9.544 1.00 55.55 H new ATOM 0 HE2 TYR A 15 5.174 4.024 8.421 1.00 75.04 H new ATOM 0 HH TYR A 15 7.162 4.507 9.250 1.00 52.33 H new ATOM 218 N VAL A 16 2.144 -1.627 5.444 1.00 5.31 N ATOM 219 CA VAL A 16 1.059 -2.510 5.033 1.00 50.32 C ATOM 220 C VAL A 16 0.646 -2.238 3.591 1.00 14.41 C ATOM 221 O VAL A 16 1.156 -1.317 2.952 1.00 52.01 O ATOM 222 CB VAL A 16 -0.171 -2.352 5.947 1.00 40.21 C ATOM 223 CG1 VAL A 16 0.097 -2.965 7.312 1.00 22.04 C ATOM 224 CG2 VAL A 16 -0.553 -0.885 6.077 1.00 52.25 C ATOM 0 H VAL A 16 2.014 -0.649 5.183 1.00 5.31 H new ATOM 0 HA VAL A 16 1.433 -3.530 5.114 1.00 50.32 H new ATOM 0 HB VAL A 16 -1.009 -2.883 5.495 1.00 40.21 H new ATOM 0 HG11 VAL A 16 -0.783 -2.844 7.944 1.00 22.04 H new ATOM 0 HG12 VAL A 16 0.318 -4.026 7.197 1.00 22.04 H new ATOM 0 HG13 VAL A 16 0.948 -2.465 7.775 1.00 22.04 H new ATOM 0 HG21 VAL A 16 -1.424 -0.792 6.726 1.00 52.25 H new ATOM 0 HG22 VAL A 16 0.280 -0.329 6.506 1.00 52.25 H new ATOM 0 HG23 VAL A 16 -0.790 -0.482 5.092 1.00 52.25 H new ATOM 234 N ALA A 17 -0.282 -3.042 3.085 1.00 54.22 N ATOM 235 CA ALA A 17 -0.767 -2.887 1.719 1.00 71.23 C ATOM 236 C ALA A 17 -1.583 -1.607 1.569 1.00 11.43 C ATOM 237 O ALA A 17 -1.438 -0.879 0.586 1.00 13.55 O ATOM 238 CB ALA A 17 -1.597 -4.094 1.312 1.00 54.11 C ATOM 0 H ALA A 17 -0.714 -3.809 3.601 1.00 54.22 H new ATOM 0 HA ALA A 17 0.098 -2.816 1.059 1.00 71.23 H new ATOM 0 HB1 ALA A 17 -1.952 -3.963 0.290 1.00 54.11 H new ATOM 0 HB2 ALA A 17 -0.984 -4.994 1.371 1.00 54.11 H new ATOM 0 HB3 ALA A 17 -2.451 -4.192 1.983 1.00 54.11 H new ATOM 244 N ASP A 18 -2.440 -1.338 2.548 1.00 11.15 N ATOM 245 CA ASP A 18 -3.280 -0.146 2.525 1.00 13.30 C ATOM 246 C ASP A 18 -2.431 1.111 2.361 1.00 11.20 C ATOM 247 O ASP A 18 -2.855 2.080 1.730 1.00 54.21 O ATOM 248 CB ASP A 18 -4.108 -0.054 3.807 1.00 72.23 C ATOM 249 CG ASP A 18 -5.593 -0.214 3.549 1.00 15.13 C ATOM 250 OD1 ASP A 18 -6.379 0.595 4.086 1.00 43.33 O ATOM 251 OD2 ASP A 18 -5.970 -1.148 2.810 1.00 72.10 O ATOM 0 H ASP A 18 -2.571 -1.930 3.368 1.00 11.15 H new ATOM 0 HA ASP A 18 -3.955 -0.222 1.672 1.00 13.30 H new ATOM 0 HB2 ASP A 18 -3.778 -0.824 4.505 1.00 72.23 H new ATOM 0 HB3 ASP A 18 -3.927 0.909 4.285 1.00 72.23 H new ATOM 255 N GLU A 19 -1.233 1.090 2.935 1.00 44.21 N ATOM 256 CA GLU A 19 -0.327 2.230 2.853 1.00 70.24 C ATOM 257 C GLU A 19 0.053 2.521 1.405 1.00 54.23 C ATOM 258 O GLU A 19 0.286 3.671 1.031 1.00 72.44 O ATOM 259 CB GLU A 19 0.933 1.969 3.681 1.00 3.45 C ATOM 260 CG GLU A 19 0.752 2.227 5.167 1.00 23.14 C ATOM 261 CD GLU A 19 1.527 3.438 5.647 1.00 31.23 C ATOM 262 OE1 GLU A 19 0.887 4.456 5.987 1.00 34.31 O ATOM 263 OE2 GLU A 19 2.773 3.369 5.684 1.00 21.53 O ATOM 0 H GLU A 19 -0.867 0.297 3.462 1.00 44.21 H new ATOM 0 HA GLU A 19 -0.844 3.101 3.256 1.00 70.24 H new ATOM 0 HB2 GLU A 19 1.244 0.934 3.536 1.00 3.45 H new ATOM 0 HB3 GLU A 19 1.740 2.600 3.307 1.00 3.45 H new ATOM 0 HG2 GLU A 19 -0.307 2.370 5.381 1.00 23.14 H new ATOM 0 HG3 GLU A 19 1.074 1.349 5.726 1.00 23.14 H new ATOM 268 N CYS A 20 0.115 1.470 0.593 1.00 12.33 N ATOM 269 CA CYS A 20 0.467 1.610 -0.814 1.00 35.21 C ATOM 270 C CYS A 20 -0.780 1.820 -1.669 1.00 41.05 C ATOM 271 O CYS A 20 -1.731 1.041 -1.600 1.00 32.13 O ATOM 272 CB CYS A 20 1.228 0.374 -1.296 1.00 53.00 C ATOM 273 SG CYS A 20 2.938 0.713 -1.830 1.00 4.22 S ATOM 0 H CYS A 20 -0.074 0.512 0.887 1.00 12.33 H new ATOM 0 HA CYS A 20 1.108 2.486 -0.917 1.00 35.21 H new ATOM 0 HB2 CYS A 20 1.249 -0.362 -0.493 1.00 53.00 H new ATOM 0 HB3 CYS A 20 0.682 -0.075 -2.126 1.00 53.00 H new ATOM 277 N CYS A 21 -0.766 2.875 -2.476 1.00 12.50 N ATOM 278 CA CYS A 21 -1.894 3.188 -3.345 1.00 4.44 C ATOM 279 C CYS A 21 -2.169 2.041 -4.313 1.00 32.03 C ATOM 280 O CYS A 21 -3.306 1.832 -4.737 1.00 13.43 O ATOM 281 CB CYS A 21 -1.622 4.476 -4.125 1.00 22.10 C ATOM 282 SG CYS A 21 -2.764 5.840 -3.730 1.00 13.22 S ATOM 0 H CYS A 21 0.014 3.528 -2.546 1.00 12.50 H new ATOM 0 HA CYS A 21 -2.775 3.330 -2.719 1.00 4.44 H new ATOM 0 HB2 CYS A 21 -0.601 4.801 -3.924 1.00 22.10 H new ATOM 0 HB3 CYS A 21 -1.684 4.262 -5.192 1.00 22.10 H new ATOM 286 N SER A 22 -1.120 1.302 -4.659 1.00 34.32 N ATOM 287 CA SER A 22 -1.247 0.179 -5.581 1.00 4.02 C ATOM 288 C SER A 22 -1.690 -1.080 -4.844 1.00 60.11 C ATOM 289 O SER A 22 -2.143 -2.047 -5.458 1.00 73.30 O ATOM 290 CB SER A 22 0.082 -0.075 -6.294 1.00 64.11 C ATOM 291 OG SER A 22 -0.031 -1.142 -7.220 1.00 30.25 O ATOM 0 H SER A 22 -0.173 1.460 -4.315 1.00 34.32 H new ATOM 0 HA SER A 22 -2.006 0.432 -6.321 1.00 4.02 H new ATOM 0 HB2 SER A 22 0.398 0.830 -6.814 1.00 64.11 H new ATOM 0 HB3 SER A 22 0.854 -0.307 -5.560 1.00 64.11 H new ATOM 0 HG SER A 22 -0.773 -1.726 -6.957 1.00 30.25 H new ATOM 296 N LYS A 23 -1.557 -1.063 -3.522 1.00 41.13 N ATOM 297 CA LYS A 23 -1.945 -2.202 -2.698 1.00 41.04 C ATOM 298 C LYS A 23 -1.076 -3.417 -3.006 1.00 44.22 C ATOM 299 O LYS A 23 -1.580 -4.527 -3.171 1.00 31.24 O ATOM 300 CB LYS A 23 -3.418 -2.544 -2.927 1.00 71.41 C ATOM 301 CG LYS A 23 -4.349 -1.351 -2.794 1.00 25.51 C ATOM 302 CD LYS A 23 -5.252 -1.479 -1.580 1.00 62.54 C ATOM 303 CE LYS A 23 -6.329 -0.407 -1.571 1.00 63.21 C ATOM 304 NZ LYS A 23 -7.690 -0.986 -1.748 1.00 71.15 N ATOM 0 H LYS A 23 -1.183 -0.272 -2.998 1.00 41.13 H new ATOM 0 HA LYS A 23 -1.800 -1.929 -1.653 1.00 41.04 H new ATOM 0 HB2 LYS A 23 -3.532 -2.973 -3.922 1.00 71.41 H new ATOM 0 HB3 LYS A 23 -3.719 -3.310 -2.213 1.00 71.41 H new ATOM 0 HG2 LYS A 23 -3.761 -0.437 -2.716 1.00 25.51 H new ATOM 0 HG3 LYS A 23 -4.958 -1.262 -3.694 1.00 25.51 H new ATOM 0 HD2 LYS A 23 -5.718 -2.464 -1.574 1.00 62.54 H new ATOM 0 HD3 LYS A 23 -4.655 -1.404 -0.671 1.00 62.54 H new ATOM 0 HE2 LYS A 23 -6.287 0.142 -0.630 1.00 63.21 H new ATOM 0 HE3 LYS A 23 -6.133 0.311 -2.368 1.00 63.21 H new ATOM 0 HZ1 LYS A 23 -8.396 -0.223 -1.736 1.00 71.15 H new ATOM 0 HZ2 LYS A 23 -7.738 -1.488 -2.657 1.00 71.15 H new ATOM 0 HZ3 LYS A 23 -7.887 -1.652 -0.974 1.00 71.15 H new ATOM 314 N ARG A 24 0.234 -3.198 -3.080 1.00 21.34 N ATOM 315 CA ARG A 24 1.172 -4.276 -3.368 1.00 21.41 C ATOM 316 C ARG A 24 2.310 -4.291 -2.351 1.00 0.40 C ATOM 317 O ARG A 24 3.444 -4.646 -2.677 1.00 5.40 O ATOM 318 CB ARG A 24 1.740 -4.124 -4.781 1.00 31.31 C ATOM 319 CG ARG A 24 1.086 -5.041 -5.801 1.00 1.11 C ATOM 320 CD ARG A 24 1.298 -6.506 -5.450 1.00 22.03 C ATOM 321 NE ARG A 24 1.724 -7.290 -6.606 1.00 72.42 N ATOM 322 CZ ARG A 24 1.864 -8.611 -6.586 1.00 51.15 C ATOM 323 NH1 ARG A 24 1.613 -9.292 -5.476 1.00 0.15 N ATOM 324 NH2 ARG A 24 2.255 -9.254 -7.678 1.00 2.41 N ATOM 0 H ARG A 24 0.668 -2.285 -2.945 1.00 21.34 H new ATOM 0 HA ARG A 24 0.633 -5.221 -3.300 1.00 21.41 H new ATOM 0 HB2 ARG A 24 1.618 -3.090 -5.103 1.00 31.31 H new ATOM 0 HB3 ARG A 24 2.811 -4.326 -4.757 1.00 31.31 H new ATOM 0 HG2 ARG A 24 0.018 -4.829 -5.851 1.00 1.11 H new ATOM 0 HG3 ARG A 24 1.498 -4.839 -6.790 1.00 1.11 H new ATOM 0 HD2 ARG A 24 2.047 -6.585 -4.662 1.00 22.03 H new ATOM 0 HD3 ARG A 24 0.372 -6.921 -5.052 1.00 22.03 H new ATOM 0 HE ARG A 24 1.925 -6.797 -7.476 1.00 72.42 H new ATOM 0 HH11 ARG A 24 1.311 -8.802 -4.634 1.00 0.15 H new ATOM 0 HH12 ARG A 24 1.722 -10.306 -5.464 1.00 0.15 H new ATOM 0 HH21 ARG A 24 2.449 -8.734 -8.534 1.00 2.41 H new ATOM 0 HH22 ARG A 24 2.362 -10.268 -7.662 1.00 2.41 H new ATOM 335 N CYS A 25 2.000 -3.904 -1.119 1.00 43.43 N ATOM 336 CA CYS A 25 2.995 -3.873 -0.054 1.00 42.23 C ATOM 337 C CYS A 25 3.078 -5.222 0.654 1.00 34.23 C ATOM 338 O CYS A 25 2.097 -5.963 0.718 1.00 13.14 O ATOM 339 CB CYS A 25 2.656 -2.774 0.957 1.00 20.11 C ATOM 340 SG CYS A 25 4.092 -2.158 1.894 1.00 35.53 S ATOM 0 H CYS A 25 1.067 -3.607 -0.833 1.00 43.43 H new ATOM 0 HA CYS A 25 3.965 -3.659 -0.503 1.00 42.23 H new ATOM 0 HB2 CYS A 25 2.195 -1.939 0.429 1.00 20.11 H new ATOM 0 HB3 CYS A 25 1.915 -3.156 1.659 1.00 20.11 H new ATOM 344 N LEU A 26 4.255 -5.534 1.184 1.00 72.20 N ATOM 345 CA LEU A 26 4.469 -6.795 1.887 1.00 55.12 C ATOM 346 C LEU A 26 5.181 -6.563 3.216 1.00 43.12 C ATOM 347 O LEU A 26 5.949 -5.612 3.363 1.00 44.04 O ATOM 348 CB LEU A 26 5.283 -7.755 1.019 1.00 32.20 C ATOM 349 CG LEU A 26 5.327 -9.210 1.488 1.00 51.14 C ATOM 350 CD1 LEU A 26 4.055 -9.940 1.083 1.00 41.23 C ATOM 351 CD2 LEU A 26 6.552 -9.915 0.924 1.00 33.40 C ATOM 0 H LEU A 26 5.077 -4.931 1.141 1.00 72.20 H new ATOM 0 HA LEU A 26 3.494 -7.239 2.091 1.00 55.12 H new ATOM 0 HB2 LEU A 26 4.877 -7.732 0.008 1.00 32.20 H new ATOM 0 HB3 LEU A 26 6.305 -7.382 0.960 1.00 32.20 H new ATOM 0 HG LEU A 26 5.396 -9.220 2.576 1.00 51.14 H new ATOM 0 HD11 LEU A 26 4.104 -10.974 1.425 1.00 41.23 H new ATOM 0 HD12 LEU A 26 3.194 -9.449 1.536 1.00 41.23 H new ATOM 0 HD13 LEU A 26 3.955 -9.921 -0.002 1.00 41.23 H new ATOM 0 HD21 LEU A 26 6.567 -10.949 1.268 1.00 33.40 H new ATOM 0 HD22 LEU A 26 6.514 -9.895 -0.165 1.00 33.40 H new ATOM 0 HD23 LEU A 26 7.454 -9.406 1.265 1.00 33.40 H new ATOM 362 N PHE A 27 4.924 -7.441 4.180 1.00 74.42 N ATOM 363 CA PHE A 27 5.543 -7.333 5.497 1.00 12.34 C ATOM 364 C PHE A 27 7.045 -7.580 5.413 1.00 21.32 C ATOM 365 O PHE A 27 7.820 -7.038 6.202 1.00 65.24 O ATOM 366 CB PHE A 27 4.902 -8.328 6.467 1.00 52.45 C ATOM 367 CG PHE A 27 3.597 -7.853 7.038 1.00 34.22 C ATOM 368 CD1 PHE A 27 3.432 -7.723 8.408 1.00 21.20 C ATOM 369 CD2 PHE A 27 2.535 -7.537 6.207 1.00 13.42 C ATOM 370 CE1 PHE A 27 2.232 -7.286 8.938 1.00 44.41 C ATOM 371 CE2 PHE A 27 1.334 -7.099 6.730 1.00 22.04 C ATOM 372 CZ PHE A 27 1.181 -6.975 8.098 1.00 55.32 C ATOM 0 H PHE A 27 4.292 -8.235 4.075 1.00 74.42 H new ATOM 0 HA PHE A 27 5.381 -6.321 5.867 1.00 12.34 H new ATOM 0 HB2 PHE A 27 4.740 -9.274 5.950 1.00 52.45 H new ATOM 0 HB3 PHE A 27 5.596 -8.525 7.284 1.00 52.45 H new ATOM 0 HD1 PHE A 27 4.250 -7.966 9.069 1.00 21.20 H new ATOM 0 HD2 PHE A 27 2.647 -7.634 5.137 1.00 13.42 H new ATOM 0 HE1 PHE A 27 2.117 -7.188 10.007 1.00 44.41 H new ATOM 0 HE2 PHE A 27 0.515 -6.854 6.070 1.00 22.04 H new ATOM 0 HZ PHE A 27 0.242 -6.636 8.509 1.00 55.32 H new ATOM 381 N TYR A 28 7.451 -8.403 4.453 1.00 24.15 N ATOM 382 CA TYR A 28 8.861 -8.726 4.268 1.00 42.22 C ATOM 383 C TYR A 28 9.544 -7.693 3.377 1.00 64.32 C ATOM 384 O TYR A 28 10.594 -7.155 3.725 1.00 52.42 O ATOM 385 CB TYR A 28 9.010 -10.121 3.658 1.00 43.05 C ATOM 386 CG TYR A 28 8.517 -11.232 4.557 1.00 43.42 C ATOM 387 CD1 TYR A 28 9.349 -11.796 5.516 1.00 4.24 C ATOM 388 CD2 TYR A 28 7.220 -11.717 4.447 1.00 65.43 C ATOM 389 CE1 TYR A 28 8.904 -12.811 6.339 1.00 31.12 C ATOM 390 CE2 TYR A 28 6.766 -12.731 5.267 1.00 14.24 C ATOM 391 CZ TYR A 28 7.610 -13.276 6.212 1.00 71.23 C ATOM 392 OH TYR A 28 7.162 -14.286 7.030 1.00 4.41 O ATOM 0 H TYR A 28 6.824 -8.859 3.790 1.00 24.15 H new ATOM 0 HA TYR A 28 9.343 -8.711 5.246 1.00 42.22 H new ATOM 0 HB2 TYR A 28 8.462 -10.157 2.717 1.00 43.05 H new ATOM 0 HB3 TYR A 28 10.060 -10.295 3.422 1.00 43.05 H new ATOM 0 HD1 TYR A 28 10.361 -11.434 5.619 1.00 4.24 H new ATOM 0 HD2 TYR A 28 6.556 -11.294 3.708 1.00 65.43 H new ATOM 0 HE1 TYR A 28 9.565 -13.239 7.078 1.00 31.12 H new ATOM 0 HE2 TYR A 28 5.754 -13.096 5.169 1.00 14.24 H new ATOM 0 HH TYR A 28 6.230 -14.495 6.812 1.00 4.41 H new ATOM 401 N ALA A 29 8.938 -7.421 2.226 1.00 61.12 N ATOM 402 CA ALA A 29 9.485 -6.451 1.285 1.00 21.34 C ATOM 403 C ALA A 29 9.406 -5.036 1.848 1.00 24.31 C ATOM 404 O ALA A 29 10.336 -4.244 1.695 1.00 43.14 O ATOM 405 CB ALA A 29 8.751 -6.533 -0.044 1.00 2.14 C ATOM 0 H ALA A 29 8.068 -7.859 1.923 1.00 61.12 H new ATOM 0 HA ALA A 29 10.536 -6.692 1.123 1.00 21.34 H new ATOM 0 HB1 ALA A 29 9.170 -5.803 -0.737 1.00 2.14 H new ATOM 0 HB2 ALA A 29 8.863 -7.534 -0.460 1.00 2.14 H new ATOM 0 HB3 ALA A 29 7.693 -6.321 0.111 1.00 2.14 H new ATOM 411 N ALA A 30 8.291 -4.724 2.499 1.00 71.15 N ATOM 412 CA ALA A 30 8.092 -3.405 3.086 1.00 3.03 C ATOM 413 C ALA A 30 8.093 -2.321 2.014 1.00 12.05 C ATOM 414 O ALA A 30 8.128 -1.129 2.320 1.00 32.52 O ATOM 415 CB ALA A 30 9.166 -3.122 4.126 1.00 72.24 C ATOM 0 H ALA A 30 7.511 -5.367 2.633 1.00 71.15 H new ATOM 0 HA ALA A 30 7.118 -3.396 3.574 1.00 3.03 H new ATOM 0 HB1 ALA A 30 9.005 -2.133 4.556 1.00 72.24 H new ATOM 0 HB2 ALA A 30 9.116 -3.873 4.914 1.00 72.24 H new ATOM 0 HB3 ALA A 30 10.148 -3.156 3.654 1.00 72.24 H new ATOM 421 N LYS A 31 8.055 -2.742 0.754 1.00 34.24 N ATOM 422 CA LYS A 31 8.051 -1.808 -0.366 1.00 22.22 C ATOM 423 C LYS A 31 7.128 -2.296 -1.478 1.00 22.40 C ATOM 424 O LYS A 31 7.081 -3.488 -1.782 1.00 1.32 O ATOM 425 CB LYS A 31 9.470 -1.626 -0.909 1.00 4.22 C ATOM 426 CG LYS A 31 9.513 -1.090 -2.330 1.00 12.42 C ATOM 427 CD LYS A 31 9.595 -2.215 -3.347 1.00 61.02 C ATOM 428 CE LYS A 31 11.014 -2.752 -3.471 1.00 62.44 C ATOM 429 NZ LYS A 31 11.078 -4.214 -3.192 1.00 3.33 N ATOM 0 H LYS A 31 8.027 -3.725 0.483 1.00 34.24 H new ATOM 0 HA LYS A 31 7.680 -0.848 -0.006 1.00 22.22 H new ATOM 0 HB2 LYS A 31 10.015 -0.945 -0.256 1.00 4.22 H new ATOM 0 HB3 LYS A 31 9.989 -2.584 -0.875 1.00 4.22 H new ATOM 0 HG2 LYS A 31 8.623 -0.490 -2.521 1.00 12.42 H new ATOM 0 HG3 LYS A 31 10.373 -0.430 -2.445 1.00 12.42 H new ATOM 0 HD2 LYS A 31 8.924 -3.022 -3.053 1.00 61.02 H new ATOM 0 HD3 LYS A 31 9.255 -1.855 -4.318 1.00 61.02 H new ATOM 0 HE2 LYS A 31 11.390 -2.557 -4.475 1.00 62.44 H new ATOM 0 HE3 LYS A 31 11.666 -2.221 -2.777 1.00 62.44 H new ATOM 0 HZ1 LYS A 31 12.019 -4.456 -2.822 1.00 3.33 H new ATOM 0 HZ2 LYS A 31 10.354 -4.465 -2.489 1.00 3.33 H new ATOM 0 HZ3 LYS A 31 10.905 -4.743 -4.071 1.00 3.33 H new ATOM 439 N CYS A 32 6.398 -1.366 -2.084 1.00 14.43 N ATOM 440 CA CYS A 32 5.476 -1.700 -3.163 1.00 55.04 C ATOM 441 C CYS A 32 6.180 -2.513 -4.247 1.00 42.15 C ATOM 442 O CYS A 32 7.073 -2.013 -4.932 1.00 65.14 O ATOM 443 CB CYS A 32 4.884 -0.427 -3.770 1.00 44.43 C ATOM 444 SG CYS A 32 3.082 -0.268 -3.555 1.00 21.24 S ATOM 0 H CYS A 32 6.427 -0.375 -1.846 1.00 14.43 H new ATOM 0 HA CYS A 32 4.670 -2.303 -2.745 1.00 55.04 H new ATOM 0 HB2 CYS A 32 5.371 0.438 -3.319 1.00 44.43 H new ATOM 0 HB3 CYS A 32 5.115 -0.404 -4.835 1.00 44.43 H new ATOM 448 N VAL A 33 5.772 -3.769 -4.396 1.00 0.54 N ATOM 449 CA VAL A 33 6.361 -4.651 -5.397 1.00 35.11 C ATOM 450 C VAL A 33 5.325 -5.081 -6.429 1.00 1.55 C ATOM 451 O VAL A 33 4.215 -5.483 -6.079 1.00 55.23 O ATOM 452 CB VAL A 33 6.974 -5.906 -4.747 1.00 31.33 C ATOM 453 CG1 VAL A 33 8.352 -5.596 -4.181 1.00 71.52 C ATOM 454 CG2 VAL A 33 6.054 -6.449 -3.664 1.00 3.21 C ATOM 0 H VAL A 33 5.036 -4.199 -3.836 1.00 0.54 H new ATOM 0 HA VAL A 33 7.150 -4.085 -5.893 1.00 35.11 H new ATOM 0 HB VAL A 33 7.086 -6.672 -5.514 1.00 31.33 H new ATOM 0 HG11 VAL A 33 8.769 -6.494 -3.726 1.00 71.52 H new ATOM 0 HG12 VAL A 33 9.007 -5.258 -4.984 1.00 71.52 H new ATOM 0 HG13 VAL A 33 8.268 -4.813 -3.427 1.00 71.52 H new ATOM 0 HG21 VAL A 33 6.503 -7.335 -3.216 1.00 3.21 H new ATOM 0 HG22 VAL A 33 5.907 -5.689 -2.897 1.00 3.21 H new ATOM 0 HG23 VAL A 33 5.091 -6.712 -4.103 1.00 3.21 H new ATOM 464 N SER A 34 5.695 -4.996 -7.702 1.00 34.41 N ATOM 465 CA SER A 34 4.798 -5.374 -8.787 1.00 1.31 C ATOM 466 C SER A 34 4.266 -6.789 -8.584 1.00 14.03 C ATOM 467 O SER A 34 5.033 -7.724 -8.359 1.00 14.13 O ATOM 468 CB SER A 34 5.518 -5.275 -10.133 1.00 75.31 C ATOM 469 OG SER A 34 4.787 -5.932 -11.153 1.00 52.24 O ATOM 0 H SER A 34 6.611 -4.668 -8.008 1.00 34.41 H new ATOM 0 HA SER A 34 3.955 -4.683 -8.784 1.00 1.31 H new ATOM 0 HB2 SER A 34 5.657 -4.227 -10.398 1.00 75.31 H new ATOM 0 HB3 SER A 34 6.511 -5.717 -10.051 1.00 75.31 H new ATOM 0 HG SER A 34 5.268 -5.853 -12.003 1.00 52.24 H new TER 474 SER A 34