USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 306 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 26 SER OG : rot 180:sc= -0.129 USER MOD Set 1.2: A 27 HIS : no HD1:sc= -1.54 X(o=-1.7,f=-1.7) USER MOD Single : A 1 GLY N :NH3+ -114:sc= 0.0674 (180deg=0) USER MOD Single : A 2 SER OG : rot -0:sc= 1.04 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -17:sc= 0.401 USER MOD Single : A 11 LYS NZ :NH3+ 151:sc= 0 (180deg=-0.238) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0.261 X(o=0.26,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -1.67 K(o=-1.7,f=-0.42) USER MOD Single : A 32 HIS : no HD1:sc= -0.795 K(o=-0.79,f=-1.5) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -96:sc= 0.246 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 19:sc= 0.628 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.506 -8.415 -29.139 1.00 0.00 N ATOM 2 CA GLY A 1 2.877 -8.395 -27.831 1.00 0.00 C ATOM 3 C GLY A 1 2.507 -9.781 -27.344 1.00 0.00 C ATOM 4 O GLY A 1 2.411 -10.720 -28.135 1.00 0.00 O ATOM 0 H1 GLY A 1 4.494 -8.101 -29.054 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.482 -9.382 -29.521 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.994 -7.776 -29.780 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.553 -7.930 -27.113 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.980 -7.776 -27.872 1.00 0.00 H new ATOM 8 N SER A 2 2.301 -9.913 -26.037 1.00 0.00 N ATOM 9 CA SER A 2 1.946 -11.197 -25.444 1.00 0.00 C ATOM 10 C SER A 2 1.310 -11.003 -24.071 1.00 0.00 C ATOM 11 O SER A 2 1.425 -9.937 -23.466 1.00 0.00 O ATOM 12 CB SER A 2 3.183 -12.088 -25.326 1.00 0.00 C ATOM 13 OG SER A 2 3.612 -12.538 -26.599 1.00 0.00 O ATOM 0 H SER A 2 2.374 -9.146 -25.369 1.00 0.00 H new ATOM 0 HA SER A 2 1.220 -11.683 -26.096 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.988 -11.535 -24.842 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.958 -12.945 -24.691 1.00 0.00 H new ATOM 0 HG SER A 2 3.015 -12.183 -27.290 1.00 0.00 H new ATOM 19 N SER A 3 0.640 -12.043 -23.584 1.00 0.00 N ATOM 20 CA SER A 3 -0.017 -11.988 -22.284 1.00 0.00 C ATOM 21 C SER A 3 0.270 -13.250 -21.476 1.00 0.00 C ATOM 22 O SER A 3 0.431 -14.335 -22.034 1.00 0.00 O ATOM 23 CB SER A 3 -1.527 -11.813 -22.459 1.00 0.00 C ATOM 24 OG SER A 3 -1.841 -10.502 -22.894 1.00 0.00 O ATOM 0 H SER A 3 0.538 -12.934 -24.071 1.00 0.00 H new ATOM 0 HA SER A 3 0.380 -11.131 -21.740 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.899 -12.538 -23.182 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.032 -12.017 -21.515 1.00 0.00 H new ATOM 0 HG SER A 3 -2.811 -10.416 -23.000 1.00 0.00 H new ATOM 30 N GLY A 4 0.332 -13.100 -20.156 1.00 0.00 N ATOM 31 CA GLY A 4 0.599 -14.235 -19.292 1.00 0.00 C ATOM 32 C GLY A 4 -0.595 -15.158 -19.162 1.00 0.00 C ATOM 33 O GLY A 4 -0.725 -16.126 -19.911 1.00 0.00 O ATOM 0 H GLY A 4 0.202 -12.213 -19.670 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.447 -14.796 -19.686 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.886 -13.876 -18.304 1.00 0.00 H new ATOM 37 N SER A 5 -1.470 -14.861 -18.207 1.00 0.00 N ATOM 38 CA SER A 5 -2.658 -15.675 -17.977 1.00 0.00 C ATOM 39 C SER A 5 -3.911 -14.959 -18.471 1.00 0.00 C ATOM 40 O SER A 5 -3.862 -13.791 -18.856 1.00 0.00 O ATOM 41 CB SER A 5 -2.797 -16.003 -16.489 1.00 0.00 C ATOM 42 OG SER A 5 -1.699 -16.774 -16.032 1.00 0.00 O ATOM 0 H SER A 5 -1.379 -14.062 -17.579 1.00 0.00 H new ATOM 0 HA SER A 5 -2.546 -16.603 -18.537 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.861 -15.079 -15.914 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.725 -16.549 -16.319 1.00 0.00 H new ATOM 0 HG SER A 5 -1.811 -16.969 -15.078 1.00 0.00 H new ATOM 48 N SER A 6 -5.035 -15.669 -18.456 1.00 0.00 N ATOM 49 CA SER A 6 -6.302 -15.104 -18.906 1.00 0.00 C ATOM 50 C SER A 6 -6.886 -14.170 -17.850 1.00 0.00 C ATOM 51 O SER A 6 -6.706 -14.381 -16.651 1.00 0.00 O ATOM 52 CB SER A 6 -7.299 -16.221 -19.222 1.00 0.00 C ATOM 53 OG SER A 6 -8.501 -15.695 -19.757 1.00 0.00 O ATOM 0 H SER A 6 -5.094 -16.636 -18.137 1.00 0.00 H new ATOM 0 HA SER A 6 -6.113 -14.528 -19.812 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.855 -16.918 -19.933 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.517 -16.785 -18.315 1.00 0.00 H new ATOM 0 HG SER A 6 -9.121 -16.429 -19.952 1.00 0.00 H new ATOM 59 N GLY A 7 -7.586 -13.136 -18.305 1.00 0.00 N ATOM 60 CA GLY A 7 -8.185 -12.184 -17.388 1.00 0.00 C ATOM 61 C GLY A 7 -7.184 -11.174 -16.864 1.00 0.00 C ATOM 62 O GLY A 7 -5.993 -11.253 -17.167 1.00 0.00 O ATOM 0 H GLY A 7 -7.749 -12.940 -19.293 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.996 -11.659 -17.893 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.627 -12.721 -16.549 1.00 0.00 H new ATOM 66 N THR A 8 -7.667 -10.219 -16.076 1.00 0.00 N ATOM 67 CA THR A 8 -6.807 -9.187 -15.511 1.00 0.00 C ATOM 68 C THR A 8 -6.263 -9.609 -14.150 1.00 0.00 C ATOM 69 O THR A 8 -5.359 -8.974 -13.608 1.00 0.00 O ATOM 70 CB THR A 8 -7.557 -7.851 -15.359 1.00 0.00 C ATOM 71 OG1 THR A 8 -6.692 -6.865 -14.785 1.00 0.00 O ATOM 72 CG2 THR A 8 -8.792 -8.020 -14.485 1.00 0.00 C ATOM 0 H THR A 8 -8.650 -10.139 -15.815 1.00 0.00 H new ATOM 0 HA THR A 8 -5.978 -9.052 -16.205 1.00 0.00 H new ATOM 0 HB THR A 8 -7.873 -7.523 -16.349 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.923 -7.307 -14.368 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.306 -7.063 -14.392 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.463 -8.749 -14.940 1.00 0.00 H new ATOM 0 HG23 THR A 8 -8.493 -8.369 -13.497 1.00 0.00 H new ATOM 80 N GLY A 9 -6.819 -10.686 -13.604 1.00 0.00 N ATOM 81 CA GLY A 9 -6.376 -11.174 -12.311 1.00 0.00 C ATOM 82 C GLY A 9 -7.195 -10.610 -11.166 1.00 0.00 C ATOM 83 O GLY A 9 -6.949 -9.494 -10.711 1.00 0.00 O ATOM 0 H GLY A 9 -7.568 -11.229 -14.034 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.438 -12.262 -12.296 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.328 -10.912 -12.167 1.00 0.00 H new ATOM 87 N GLU A 10 -8.172 -11.384 -10.703 1.00 0.00 N ATOM 88 CA GLU A 10 -9.031 -10.953 -9.606 1.00 0.00 C ATOM 89 C GLU A 10 -8.362 -11.207 -8.259 1.00 0.00 C ATOM 90 O GLU A 10 -7.885 -12.309 -7.987 1.00 0.00 O ATOM 91 CB GLU A 10 -10.375 -11.681 -9.666 1.00 0.00 C ATOM 92 CG GLU A 10 -10.246 -13.195 -9.714 1.00 0.00 C ATOM 93 CD GLU A 10 -10.161 -13.728 -11.130 1.00 0.00 C ATOM 94 OE1 GLU A 10 -11.193 -13.709 -11.834 1.00 0.00 O ATOM 95 OE2 GLU A 10 -9.064 -14.166 -11.535 1.00 0.00 O ATOM 0 H GLU A 10 -8.388 -12.311 -11.070 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.201 -9.881 -9.711 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -10.968 -11.403 -8.795 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.923 -11.343 -10.546 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.356 -13.498 -9.162 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.102 -13.645 -9.211 1.00 0.00 H new ATOM 102 N LYS A 11 -8.330 -10.179 -7.417 1.00 0.00 N ATOM 103 CA LYS A 11 -7.720 -10.288 -6.097 1.00 0.00 C ATOM 104 C LYS A 11 -8.696 -9.852 -5.010 1.00 0.00 C ATOM 105 O LYS A 11 -9.591 -9.037 -5.235 1.00 0.00 O ATOM 106 CB LYS A 11 -6.449 -9.438 -6.028 1.00 0.00 C ATOM 107 CG LYS A 11 -5.568 -9.560 -7.258 1.00 0.00 C ATOM 108 CD LYS A 11 -4.998 -10.962 -7.400 1.00 0.00 C ATOM 109 CE LYS A 11 -4.506 -11.224 -8.815 1.00 0.00 C ATOM 110 NZ LYS A 11 -3.256 -10.473 -9.115 1.00 0.00 N ATOM 0 H LYS A 11 -8.720 -9.260 -7.626 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.460 -11.333 -5.929 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.728 -8.393 -5.894 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.874 -9.730 -5.149 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.147 -9.310 -8.147 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.753 -8.839 -7.195 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.175 -11.094 -6.697 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.762 -11.694 -7.138 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.329 -12.291 -8.946 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.280 -10.940 -9.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.696 -10.997 -9.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.497 -9.535 -9.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.700 -10.361 -8.243 1.00 0.00 H new ATOM 124 N PRO A 12 -8.522 -10.405 -3.800 1.00 0.00 N ATOM 125 CA PRO A 12 -9.377 -10.086 -2.653 1.00 0.00 C ATOM 126 C PRO A 12 -9.157 -8.666 -2.143 1.00 0.00 C ATOM 127 O PRO A 12 -10.077 -8.032 -1.626 1.00 0.00 O ATOM 128 CB PRO A 12 -8.946 -11.106 -1.595 1.00 0.00 C ATOM 129 CG PRO A 12 -7.546 -11.461 -1.959 1.00 0.00 C ATOM 130 CD PRO A 12 -7.475 -11.384 -3.459 1.00 0.00 C ATOM 0 HA PRO A 12 -10.436 -10.136 -2.908 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.999 -10.682 -0.592 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.592 -11.984 -1.605 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.837 -10.773 -1.499 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.293 -12.461 -1.607 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.492 -11.056 -3.799 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.665 -12.353 -3.921 1.00 0.00 H new ATOM 138 N TYR A 13 -7.934 -8.171 -2.294 1.00 0.00 N ATOM 139 CA TYR A 13 -7.593 -6.825 -1.847 1.00 0.00 C ATOM 140 C TYR A 13 -7.415 -5.885 -3.036 1.00 0.00 C ATOM 141 O TYR A 13 -6.473 -6.023 -3.816 1.00 0.00 O ATOM 142 CB TYR A 13 -6.315 -6.852 -1.008 1.00 0.00 C ATOM 143 CG TYR A 13 -6.131 -8.133 -0.225 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.190 -8.702 0.472 1.00 0.00 C ATOM 145 CD2 TYR A 13 -4.899 -8.774 -0.184 1.00 0.00 C ATOM 146 CE1 TYR A 13 -7.026 -9.871 1.189 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.726 -9.944 0.529 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.793 -10.489 1.214 1.00 0.00 C ATOM 149 OH TYR A 13 -5.626 -11.654 1.926 1.00 0.00 O ATOM 0 H TYR A 13 -7.162 -8.681 -2.723 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.414 -6.454 -1.234 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.456 -6.711 -1.665 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.328 -6.011 -0.315 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.157 -8.222 0.453 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.062 -8.350 -0.719 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.859 -10.299 1.727 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.762 -10.430 0.550 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.699 -11.960 1.840 1.00 0.00 H new ATOM 159 N LYS A 14 -8.328 -4.928 -3.166 1.00 0.00 N ATOM 160 CA LYS A 14 -8.273 -3.962 -4.257 1.00 0.00 C ATOM 161 C LYS A 14 -8.235 -2.535 -3.719 1.00 0.00 C ATOM 162 O LYS A 14 -8.979 -2.187 -2.802 1.00 0.00 O ATOM 163 CB LYS A 14 -9.479 -4.138 -5.182 1.00 0.00 C ATOM 164 CG LYS A 14 -9.614 -3.038 -6.222 1.00 0.00 C ATOM 165 CD LYS A 14 -11.068 -2.797 -6.592 1.00 0.00 C ATOM 166 CE LYS A 14 -11.189 -1.998 -7.881 1.00 0.00 C ATOM 167 NZ LYS A 14 -12.584 -1.996 -8.403 1.00 0.00 N ATOM 0 H LYS A 14 -9.115 -4.801 -2.529 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.359 -4.142 -4.823 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.399 -5.099 -5.690 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.387 -4.170 -4.579 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.178 -2.116 -5.837 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.050 -3.309 -7.115 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.579 -3.753 -6.706 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.567 -2.263 -5.783 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.866 -0.972 -7.704 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.520 -2.418 -8.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.625 -1.441 -9.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.884 -2.973 -8.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.219 -1.572 -7.696 1.00 0.00 H new ATOM 181 N CYS A 15 -7.365 -1.713 -4.296 1.00 0.00 N ATOM 182 CA CYS A 15 -7.231 -0.324 -3.876 1.00 0.00 C ATOM 183 C CYS A 15 -8.559 0.415 -4.007 1.00 0.00 C ATOM 184 O CYS A 15 -9.538 -0.133 -4.515 1.00 0.00 O ATOM 185 CB CYS A 15 -6.158 0.381 -4.709 1.00 0.00 C ATOM 186 SG CYS A 15 -5.283 1.710 -3.822 1.00 0.00 S ATOM 0 H CYS A 15 -6.742 -1.985 -5.056 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.933 -0.315 -2.828 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.430 -0.358 -5.045 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.623 0.799 -5.602 1.00 0.00 H new ATOM 191 N GLN A 16 -8.585 1.661 -3.545 1.00 0.00 N ATOM 192 CA GLN A 16 -9.794 2.475 -3.611 1.00 0.00 C ATOM 193 C GLN A 16 -9.517 3.807 -4.300 1.00 0.00 C ATOM 194 O GLN A 16 -10.424 4.438 -4.841 1.00 0.00 O ATOM 195 CB GLN A 16 -10.346 2.719 -2.205 1.00 0.00 C ATOM 196 CG GLN A 16 -10.371 1.472 -1.336 1.00 0.00 C ATOM 197 CD GLN A 16 -11.671 0.701 -1.459 1.00 0.00 C ATOM 198 OE1 GLN A 16 -12.646 0.991 -0.765 1.00 0.00 O ATOM 199 NE2 GLN A 16 -11.692 -0.287 -2.345 1.00 0.00 N ATOM 0 H GLN A 16 -7.784 2.129 -3.121 1.00 0.00 H new ATOM 0 HA GLN A 16 -10.536 1.932 -4.196 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -9.742 3.482 -1.714 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.358 3.116 -2.285 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -9.540 0.823 -1.614 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -10.219 1.756 -0.295 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -10.861 -0.493 -2.899 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -12.539 -0.840 -2.472 1.00 0.00 H new ATOM 208 N VAL A 17 -8.257 4.229 -4.275 1.00 0.00 N ATOM 209 CA VAL A 17 -7.860 5.487 -4.898 1.00 0.00 C ATOM 210 C VAL A 17 -7.637 5.312 -6.396 1.00 0.00 C ATOM 211 O VAL A 17 -8.013 6.170 -7.195 1.00 0.00 O ATOM 212 CB VAL A 17 -6.574 6.047 -4.261 1.00 0.00 C ATOM 213 CG1 VAL A 17 -6.870 6.635 -2.889 1.00 0.00 C ATOM 214 CG2 VAL A 17 -5.510 4.964 -4.167 1.00 0.00 C ATOM 0 H VAL A 17 -7.494 3.719 -3.830 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.675 6.192 -4.735 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.192 6.845 -4.898 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.950 7.026 -2.454 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.596 7.442 -2.988 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.277 5.859 -2.241 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.609 5.378 -3.715 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.880 4.143 -3.553 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.278 4.594 -5.166 1.00 0.00 H new ATOM 224 N CYS A 18 -7.024 4.194 -6.770 1.00 0.00 N ATOM 225 CA CYS A 18 -6.750 3.904 -8.173 1.00 0.00 C ATOM 226 C CYS A 18 -7.553 2.696 -8.645 1.00 0.00 C ATOM 227 O CYS A 18 -7.897 2.587 -9.821 1.00 0.00 O ATOM 228 CB CYS A 18 -5.256 3.651 -8.381 1.00 0.00 C ATOM 229 SG CYS A 18 -4.651 2.109 -7.623 1.00 0.00 S ATOM 0 H CYS A 18 -6.707 3.474 -6.121 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.050 4.770 -8.763 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.048 3.623 -9.451 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.695 4.490 -7.969 1.00 0.00 H new ATOM 234 N GLY A 19 -7.848 1.789 -7.719 1.00 0.00 N ATOM 235 CA GLY A 19 -8.608 0.601 -8.059 1.00 0.00 C ATOM 236 C GLY A 19 -7.718 -0.579 -8.397 1.00 0.00 C ATOM 237 O GLY A 19 -8.131 -1.493 -9.112 1.00 0.00 O ATOM 0 H GLY A 19 -7.574 1.856 -6.739 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.256 0.336 -7.223 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.256 0.818 -8.908 1.00 0.00 H new ATOM 241 N LYS A 20 -6.493 -0.560 -7.885 1.00 0.00 N ATOM 242 CA LYS A 20 -5.541 -1.635 -8.136 1.00 0.00 C ATOM 243 C LYS A 20 -5.954 -2.910 -7.406 1.00 0.00 C ATOM 244 O LYS A 20 -6.949 -2.926 -6.682 1.00 0.00 O ATOM 245 CB LYS A 20 -4.137 -1.215 -7.695 1.00 0.00 C ATOM 246 CG LYS A 20 -3.338 -0.525 -8.786 1.00 0.00 C ATOM 247 CD LYS A 20 -2.699 -1.529 -9.730 1.00 0.00 C ATOM 248 CE LYS A 20 -1.514 -0.926 -10.468 1.00 0.00 C ATOM 249 NZ LYS A 20 -1.944 0.074 -11.484 1.00 0.00 N ATOM 0 H LYS A 20 -6.135 0.189 -7.293 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.534 -1.836 -9.207 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.219 -0.546 -6.838 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.592 -2.097 -7.359 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.991 0.141 -9.350 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.563 0.095 -8.334 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.371 -2.402 -9.166 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.440 -1.875 -10.451 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.844 -0.451 -9.752 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.948 -1.719 -10.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.107 0.462 -11.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.563 -0.385 -12.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.462 0.844 -11.015 1.00 0.00 H new ATOM 263 N ALA A 21 -5.184 -3.975 -7.601 1.00 0.00 N ATOM 264 CA ALA A 21 -5.469 -5.252 -6.959 1.00 0.00 C ATOM 265 C ALA A 21 -4.187 -6.041 -6.714 1.00 0.00 C ATOM 266 O ALA A 21 -3.224 -5.930 -7.472 1.00 0.00 O ATOM 267 CB ALA A 21 -6.437 -6.064 -7.806 1.00 0.00 C ATOM 0 H ALA A 21 -4.358 -3.979 -8.199 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.931 -5.050 -5.993 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.641 -7.015 -7.314 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.368 -5.510 -7.926 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.996 -6.249 -8.786 1.00 0.00 H new ATOM 273 N PHE A 22 -4.182 -6.836 -5.649 1.00 0.00 N ATOM 274 CA PHE A 22 -3.018 -7.643 -5.303 1.00 0.00 C ATOM 275 C PHE A 22 -3.431 -8.892 -4.530 1.00 0.00 C ATOM 276 O PHE A 22 -4.093 -8.804 -3.495 1.00 0.00 O ATOM 277 CB PHE A 22 -2.029 -6.820 -4.473 1.00 0.00 C ATOM 278 CG PHE A 22 -1.889 -5.400 -4.943 1.00 0.00 C ATOM 279 CD1 PHE A 22 -2.955 -4.520 -4.858 1.00 0.00 C ATOM 280 CD2 PHE A 22 -0.690 -4.946 -5.469 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.829 -3.213 -5.291 1.00 0.00 C ATOM 282 CE2 PHE A 22 -0.558 -3.640 -5.902 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.628 -2.773 -5.812 1.00 0.00 C ATOM 0 H PHE A 22 -4.971 -6.939 -5.011 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.535 -7.954 -6.229 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.352 -6.820 -3.432 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.052 -7.302 -4.503 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.895 -4.859 -4.449 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.151 -5.620 -5.541 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.669 -2.537 -5.222 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.382 -3.298 -6.310 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.526 -1.752 -6.149 1.00 0.00 H new ATOM 293 N ARG A 23 -3.037 -10.054 -5.041 1.00 0.00 N ATOM 294 CA ARG A 23 -3.368 -11.321 -4.401 1.00 0.00 C ATOM 295 C ARG A 23 -2.857 -11.354 -2.963 1.00 0.00 C ATOM 296 O ARG A 23 -3.355 -12.114 -2.133 1.00 0.00 O ATOM 297 CB ARG A 23 -2.773 -12.487 -5.191 1.00 0.00 C ATOM 298 CG ARG A 23 -1.486 -12.135 -5.920 1.00 0.00 C ATOM 299 CD ARG A 23 -0.573 -13.344 -6.054 1.00 0.00 C ATOM 300 NE ARG A 23 -0.204 -13.897 -4.753 1.00 0.00 N ATOM 301 CZ ARG A 23 0.798 -14.751 -4.576 1.00 0.00 C ATOM 302 NH1 ARG A 23 1.527 -15.147 -5.610 1.00 0.00 N ATOM 303 NH2 ARG A 23 1.072 -15.211 -3.362 1.00 0.00 N ATOM 0 H ARG A 23 -2.488 -10.144 -5.896 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.454 -11.418 -4.385 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.580 -13.315 -4.510 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.508 -12.836 -5.917 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.722 -11.745 -6.910 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.966 -11.343 -5.381 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.072 -14.111 -6.646 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.329 -13.059 -6.596 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.745 -13.612 -3.937 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.319 -14.796 -6.545 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.296 -15.803 -5.471 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.513 -14.909 -2.564 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.841 -15.867 -3.227 1.00 0.00 H new ATOM 317 N VAL A 24 -1.860 -10.523 -2.676 1.00 0.00 N ATOM 318 CA VAL A 24 -1.281 -10.457 -1.339 1.00 0.00 C ATOM 319 C VAL A 24 -1.570 -9.112 -0.682 1.00 0.00 C ATOM 320 O VAL A 24 -1.972 -8.158 -1.348 1.00 0.00 O ATOM 321 CB VAL A 24 0.242 -10.681 -1.375 1.00 0.00 C ATOM 322 CG1 VAL A 24 0.575 -11.968 -2.116 1.00 0.00 C ATOM 323 CG2 VAL A 24 0.941 -9.492 -2.015 1.00 0.00 C ATOM 0 H VAL A 24 -1.436 -9.886 -3.351 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.744 -11.252 -0.754 1.00 0.00 H new ATOM 0 HB VAL A 24 0.602 -10.776 -0.350 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.656 -12.110 -2.131 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.106 -12.811 -1.610 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.203 -11.906 -3.139 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.017 -9.668 -2.032 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.579 -9.363 -3.035 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.730 -8.592 -1.438 1.00 0.00 H new ATOM 333 N SER A 25 -1.362 -9.043 0.629 1.00 0.00 N ATOM 334 CA SER A 25 -1.603 -7.815 1.378 1.00 0.00 C ATOM 335 C SER A 25 -0.335 -6.969 1.457 1.00 0.00 C ATOM 336 O SER A 25 -0.384 -5.745 1.335 1.00 0.00 O ATOM 337 CB SER A 25 -2.101 -8.142 2.787 1.00 0.00 C ATOM 338 OG SER A 25 -2.157 -6.976 3.591 1.00 0.00 O ATOM 0 H SER A 25 -1.027 -9.823 1.195 1.00 0.00 H new ATOM 0 HA SER A 25 -2.368 -7.243 0.854 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.090 -8.596 2.730 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.440 -8.875 3.249 1.00 0.00 H new ATOM 0 HG SER A 25 -2.480 -7.211 4.486 1.00 0.00 H new ATOM 344 N SER A 26 0.798 -7.632 1.663 1.00 0.00 N ATOM 345 CA SER A 26 2.079 -6.942 1.763 1.00 0.00 C ATOM 346 C SER A 26 2.299 -6.028 0.561 1.00 0.00 C ATOM 347 O SER A 26 2.532 -4.829 0.712 1.00 0.00 O ATOM 348 CB SER A 26 3.221 -7.955 1.864 1.00 0.00 C ATOM 349 OG SER A 26 3.211 -8.847 0.764 1.00 0.00 O ATOM 0 H SER A 26 0.855 -8.645 1.764 1.00 0.00 H new ATOM 0 HA SER A 26 2.065 -6.330 2.665 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.175 -7.429 1.901 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.131 -8.518 2.793 1.00 0.00 H new ATOM 0 HG SER A 26 3.952 -9.483 0.852 1.00 0.00 H new ATOM 355 N HIS A 27 2.225 -6.605 -0.635 1.00 0.00 N ATOM 356 CA HIS A 27 2.416 -5.844 -1.864 1.00 0.00 C ATOM 357 C HIS A 27 1.436 -4.677 -1.938 1.00 0.00 C ATOM 358 O HIS A 27 1.840 -3.519 -2.051 1.00 0.00 O ATOM 359 CB HIS A 27 2.239 -6.751 -3.083 1.00 0.00 C ATOM 360 CG HIS A 27 3.300 -7.802 -3.205 1.00 0.00 C ATOM 361 ND1 HIS A 27 3.346 -8.705 -4.246 1.00 0.00 N ATOM 362 CD2 HIS A 27 4.358 -8.089 -2.412 1.00 0.00 C ATOM 363 CE1 HIS A 27 4.386 -9.504 -4.086 1.00 0.00 C ATOM 364 NE2 HIS A 27 5.017 -9.151 -2.980 1.00 0.00 N ATOM 0 H HIS A 27 2.034 -7.597 -0.778 1.00 0.00 H new ATOM 0 HA HIS A 27 3.430 -5.445 -1.861 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.264 -7.235 -3.027 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.240 -6.139 -3.985 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.633 -7.578 -1.501 1.00 0.00 H new ATOM 0 HE1 HIS A 27 4.672 -10.309 -4.747 1.00 0.00 H new ATOM 0 HE2 HIS A 27 5.857 -9.595 -2.609 1.00 0.00 H new ATOM 372 N LEU A 28 0.146 -4.989 -1.874 1.00 0.00 N ATOM 373 CA LEU A 28 -0.892 -3.966 -1.935 1.00 0.00 C ATOM 374 C LEU A 28 -0.557 -2.795 -1.017 1.00 0.00 C ATOM 375 O LEU A 28 -0.844 -1.641 -1.336 1.00 0.00 O ATOM 376 CB LEU A 28 -2.246 -4.562 -1.545 1.00 0.00 C ATOM 377 CG LEU A 28 -3.337 -3.560 -1.165 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.547 -2.551 -2.284 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.637 -4.282 -0.844 1.00 0.00 C ATOM 0 H LEU A 28 -0.206 -5.942 -1.780 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.945 -3.598 -2.960 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.608 -5.165 -2.378 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.094 -5.239 -0.704 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.015 -3.022 -0.273 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.327 -1.846 -1.996 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.618 -2.011 -2.466 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.847 -3.073 -3.193 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.402 -3.553 -0.576 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.965 -4.847 -1.717 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.478 -4.964 -0.009 1.00 0.00 H new ATOM 391 N VAL A 29 0.055 -3.099 0.123 1.00 0.00 N ATOM 392 CA VAL A 29 0.433 -2.072 1.086 1.00 0.00 C ATOM 393 C VAL A 29 1.506 -1.152 0.515 1.00 0.00 C ATOM 394 O VAL A 29 1.336 0.066 0.476 1.00 0.00 O ATOM 395 CB VAL A 29 0.950 -2.694 2.397 1.00 0.00 C ATOM 396 CG1 VAL A 29 1.492 -1.615 3.322 1.00 0.00 C ATOM 397 CG2 VAL A 29 -0.153 -3.489 3.080 1.00 0.00 C ATOM 0 H VAL A 29 0.300 -4.049 0.402 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.465 -1.491 1.298 1.00 0.00 H new ATOM 0 HB VAL A 29 1.765 -3.378 2.159 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.853 -2.073 4.243 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.313 -1.093 2.830 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.699 -0.905 3.556 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.229 -3.922 4.005 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.990 -2.829 3.307 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.490 -4.287 2.418 1.00 0.00 H new ATOM 407 N GLN A 30 2.611 -1.744 0.073 1.00 0.00 N ATOM 408 CA GLN A 30 3.713 -0.977 -0.496 1.00 0.00 C ATOM 409 C GLN A 30 3.229 -0.100 -1.647 1.00 0.00 C ATOM 410 O GLN A 30 3.846 0.916 -1.969 1.00 0.00 O ATOM 411 CB GLN A 30 4.817 -1.916 -0.985 1.00 0.00 C ATOM 412 CG GLN A 30 5.401 -2.791 0.112 1.00 0.00 C ATOM 413 CD GLN A 30 5.894 -1.987 1.300 1.00 0.00 C ATOM 414 OE1 GLN A 30 7.092 -1.742 1.444 1.00 0.00 O ATOM 415 NE2 GLN A 30 4.969 -1.573 2.158 1.00 0.00 N ATOM 0 H GLN A 30 2.767 -2.752 0.098 1.00 0.00 H new ATOM 0 HA GLN A 30 4.114 -0.331 0.285 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.417 -2.554 -1.773 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.616 -1.323 -1.430 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.644 -3.500 0.447 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.227 -3.374 -0.295 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.987 -1.800 1.998 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.240 -1.028 2.977 1.00 0.00 H new ATOM 424 N HIS A 31 2.121 -0.500 -2.263 1.00 0.00 N ATOM 425 CA HIS A 31 1.554 0.250 -3.378 1.00 0.00 C ATOM 426 C HIS A 31 0.663 1.382 -2.874 1.00 0.00 C ATOM 427 O HIS A 31 0.454 2.378 -3.569 1.00 0.00 O ATOM 428 CB HIS A 31 0.751 -0.679 -4.289 1.00 0.00 C ATOM 429 CG HIS A 31 -0.384 0.003 -4.989 1.00 0.00 C ATOM 430 ND1 HIS A 31 -0.232 0.695 -6.172 1.00 0.00 N ATOM 431 CD2 HIS A 31 -1.696 0.093 -4.668 1.00 0.00 C ATOM 432 CE1 HIS A 31 -1.401 1.184 -6.546 1.00 0.00 C ATOM 433 NE2 HIS A 31 -2.306 0.833 -5.651 1.00 0.00 N ATOM 0 H HIS A 31 1.598 -1.338 -2.009 1.00 0.00 H new ATOM 0 HA HIS A 31 2.376 0.684 -3.947 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.419 -1.111 -5.034 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.358 -1.505 -3.696 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.645 0.811 -6.679 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.174 -0.337 -3.800 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.585 1.771 -7.433 1.00 0.00 H new ATOM 441 N HIS A 32 0.139 1.222 -1.663 1.00 0.00 N ATOM 442 CA HIS A 32 -0.729 2.231 -1.066 1.00 0.00 C ATOM 443 C HIS A 32 0.037 3.525 -0.809 1.00 0.00 C ATOM 444 O HIS A 32 -0.542 4.529 -0.395 1.00 0.00 O ATOM 445 CB HIS A 32 -1.328 1.710 0.241 1.00 0.00 C ATOM 446 CG HIS A 32 -2.620 0.976 0.057 1.00 0.00 C ATOM 447 ND1 HIS A 32 -3.645 1.444 -0.738 1.00 0.00 N ATOM 448 CD2 HIS A 32 -3.051 -0.200 0.570 1.00 0.00 C ATOM 449 CE1 HIS A 32 -4.651 0.588 -0.705 1.00 0.00 C ATOM 450 NE2 HIS A 32 -4.315 -0.419 0.082 1.00 0.00 N ATOM 0 H HIS A 32 0.300 0.404 -1.076 1.00 0.00 H new ATOM 0 HA HIS A 32 -1.536 2.442 -1.768 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.609 1.047 0.722 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.490 2.550 0.917 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.502 -0.846 1.239 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.588 0.693 -1.231 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.900 -1.228 0.293 1.00 0.00 H new ATOM 458 N SER A 33 1.343 3.493 -1.057 1.00 0.00 N ATOM 459 CA SER A 33 2.189 4.661 -0.848 1.00 0.00 C ATOM 460 C SER A 33 2.682 5.221 -2.179 1.00 0.00 C ATOM 461 O SER A 33 3.565 6.078 -2.217 1.00 0.00 O ATOM 462 CB SER A 33 3.383 4.301 0.039 1.00 0.00 C ATOM 463 OG SER A 33 3.049 4.409 1.412 1.00 0.00 O ATOM 0 H SER A 33 1.837 2.671 -1.403 1.00 0.00 H new ATOM 0 HA SER A 33 1.592 5.425 -0.350 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.709 3.284 -0.180 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.221 4.961 -0.188 1.00 0.00 H new ATOM 0 HG SER A 33 3.828 4.172 1.958 1.00 0.00 H new ATOM 469 N VAL A 34 2.103 4.730 -3.270 1.00 0.00 N ATOM 470 CA VAL A 34 2.481 5.180 -4.604 1.00 0.00 C ATOM 471 C VAL A 34 1.636 6.371 -5.042 1.00 0.00 C ATOM 472 O VAL A 34 1.948 7.039 -6.029 1.00 0.00 O ATOM 473 CB VAL A 34 2.333 4.051 -5.641 1.00 0.00 C ATOM 474 CG1 VAL A 34 2.899 2.748 -5.097 1.00 0.00 C ATOM 475 CG2 VAL A 34 0.874 3.882 -6.039 1.00 0.00 C ATOM 0 H VAL A 34 1.370 4.020 -3.256 1.00 0.00 H new ATOM 0 HA VAL A 34 3.528 5.480 -4.552 1.00 0.00 H new ATOM 0 HB VAL A 34 2.901 4.322 -6.531 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.785 1.962 -5.844 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.956 2.879 -4.866 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.362 2.468 -4.191 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.787 3.080 -6.772 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.283 3.633 -5.158 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.505 4.812 -6.473 1.00 0.00 H new ATOM 485 N HIS A 35 0.564 6.633 -4.301 1.00 0.00 N ATOM 486 CA HIS A 35 -0.327 7.746 -4.612 1.00 0.00 C ATOM 487 C HIS A 35 -0.033 8.944 -3.714 1.00 0.00 C ATOM 488 O HIS A 35 -0.915 9.759 -3.443 1.00 0.00 O ATOM 489 CB HIS A 35 -1.786 7.319 -4.451 1.00 0.00 C ATOM 490 CG HIS A 35 -2.058 5.926 -4.930 1.00 0.00 C ATOM 491 ND1 HIS A 35 -2.061 5.576 -6.264 1.00 0.00 N ATOM 492 CD2 HIS A 35 -2.337 4.793 -4.245 1.00 0.00 C ATOM 493 CE1 HIS A 35 -2.331 4.288 -6.379 1.00 0.00 C ATOM 494 NE2 HIS A 35 -2.502 3.789 -5.168 1.00 0.00 N ATOM 0 H HIS A 35 0.291 6.090 -3.482 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.154 8.039 -5.648 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.064 7.394 -3.400 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.422 8.014 -4.999 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -1.883 6.213 -7.041 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.415 4.696 -3.172 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.400 3.737 -7.305 1.00 0.00 H new ATOM 502 N SER A 36 1.210 9.043 -3.255 1.00 0.00 N ATOM 503 CA SER A 36 1.619 10.139 -2.383 1.00 0.00 C ATOM 504 C SER A 36 2.210 11.287 -3.195 1.00 0.00 C ATOM 505 O SER A 36 1.982 12.457 -2.894 1.00 0.00 O ATOM 506 CB SER A 36 2.639 9.647 -1.355 1.00 0.00 C ATOM 507 OG SER A 36 3.813 9.170 -1.989 1.00 0.00 O ATOM 0 H SER A 36 1.952 8.378 -3.472 1.00 0.00 H new ATOM 0 HA SER A 36 0.735 10.505 -1.860 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.894 10.459 -0.674 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.199 8.852 -0.753 1.00 0.00 H new ATOM 0 HG SER A 36 3.758 8.197 -2.089 1.00 0.00 H new ATOM 513 N GLY A 37 2.972 10.941 -4.229 1.00 0.00 N ATOM 514 CA GLY A 37 3.586 11.953 -5.069 1.00 0.00 C ATOM 515 C GLY A 37 2.572 12.925 -5.640 1.00 0.00 C ATOM 516 O GLY A 37 2.074 13.799 -4.932 1.00 0.00 O ATOM 0 H GLY A 37 3.175 9.979 -4.499 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.325 12.504 -4.488 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.120 11.468 -5.886 1.00 0.00 H new ATOM 520 N GLU A 38 2.268 12.773 -6.925 1.00 0.00 N ATOM 521 CA GLU A 38 1.309 13.647 -7.591 1.00 0.00 C ATOM 522 C GLU A 38 0.321 12.836 -8.424 1.00 0.00 C ATOM 523 O GLU A 38 0.679 11.813 -9.008 1.00 0.00 O ATOM 524 CB GLU A 38 2.037 14.656 -8.482 1.00 0.00 C ATOM 525 CG GLU A 38 2.835 15.690 -7.705 1.00 0.00 C ATOM 526 CD GLU A 38 1.951 16.700 -7.001 1.00 0.00 C ATOM 527 OE1 GLU A 38 0.808 16.911 -7.459 1.00 0.00 O ATOM 528 OE2 GLU A 38 2.401 17.281 -5.991 1.00 0.00 O ATOM 0 H GLU A 38 2.671 12.054 -7.525 1.00 0.00 H new ATOM 0 HA GLU A 38 0.754 14.186 -6.823 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.709 14.119 -9.151 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.307 15.169 -9.108 1.00 0.00 H new ATOM 0 HG2 GLU A 38 3.459 15.184 -6.969 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.506 16.213 -8.386 1.00 0.00 H new ATOM 535 N ARG A 39 -0.923 13.300 -8.474 1.00 0.00 N ATOM 536 CA ARG A 39 -1.963 12.617 -9.234 1.00 0.00 C ATOM 537 C ARG A 39 -2.531 13.529 -10.318 1.00 0.00 C ATOM 538 O ARG A 39 -2.631 14.745 -10.152 1.00 0.00 O ATOM 539 CB ARG A 39 -3.085 12.155 -8.302 1.00 0.00 C ATOM 540 CG ARG A 39 -2.807 10.821 -7.629 1.00 0.00 C ATOM 541 CD ARG A 39 -3.945 10.415 -6.705 1.00 0.00 C ATOM 542 NE ARG A 39 -4.133 11.370 -5.616 1.00 0.00 N ATOM 543 CZ ARG A 39 -4.885 12.460 -5.717 1.00 0.00 C ATOM 544 NH1 ARG A 39 -5.516 12.732 -6.851 1.00 0.00 N ATOM 545 NH2 ARG A 39 -5.008 13.281 -4.681 1.00 0.00 N ATOM 0 H ARG A 39 -1.235 14.146 -7.997 1.00 0.00 H new ATOM 0 HA ARG A 39 -1.516 11.746 -9.713 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.244 12.913 -7.535 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -4.011 12.079 -8.872 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.662 10.053 -8.388 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.880 10.886 -7.059 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -4.868 10.335 -7.280 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -3.741 9.428 -6.290 1.00 0.00 H new ATOM 0 HE ARG A 39 -3.661 11.190 -4.730 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -5.425 12.103 -7.649 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -6.093 13.570 -6.925 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -4.525 13.075 -3.807 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -5.586 14.118 -4.759 1.00 0.00 H new ATOM 559 N PRO A 40 -2.912 12.929 -11.456 1.00 0.00 N ATOM 560 CA PRO A 40 -3.476 13.668 -12.590 1.00 0.00 C ATOM 561 C PRO A 40 -4.871 14.208 -12.293 1.00 0.00 C ATOM 562 O PRO A 40 -5.508 13.808 -11.319 1.00 0.00 O ATOM 563 CB PRO A 40 -3.535 12.618 -13.703 1.00 0.00 C ATOM 564 CG PRO A 40 -3.615 11.313 -12.989 1.00 0.00 C ATOM 565 CD PRO A 40 -2.821 11.484 -11.723 1.00 0.00 C ATOM 0 HA PRO A 40 -2.880 14.545 -12.843 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -4.402 12.771 -14.346 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -2.652 12.667 -14.341 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -4.650 11.052 -12.768 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.207 10.508 -13.600 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -3.238 10.897 -10.905 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -1.787 11.163 -11.851 1.00 0.00 H new ATOM 573 N SER A 41 -5.339 15.119 -13.140 1.00 0.00 N ATOM 574 CA SER A 41 -6.658 15.718 -12.966 1.00 0.00 C ATOM 575 C SER A 41 -7.751 14.656 -13.049 1.00 0.00 C ATOM 576 O SER A 41 -8.188 14.283 -14.136 1.00 0.00 O ATOM 577 CB SER A 41 -6.896 16.795 -14.025 1.00 0.00 C ATOM 578 OG SER A 41 -6.049 17.912 -13.816 1.00 0.00 O ATOM 0 H SER A 41 -4.825 15.459 -13.953 1.00 0.00 H new ATOM 0 HA SER A 41 -6.695 16.177 -11.978 1.00 0.00 H new ATOM 0 HB2 SER A 41 -6.717 16.380 -15.017 1.00 0.00 H new ATOM 0 HB3 SER A 41 -7.938 17.114 -13.996 1.00 0.00 H new ATOM 0 HG SER A 41 -6.219 18.586 -14.507 1.00 0.00 H new ATOM 584 N GLY A 42 -8.188 14.174 -11.889 1.00 0.00 N ATOM 585 CA GLY A 42 -9.226 13.160 -11.852 1.00 0.00 C ATOM 586 C GLY A 42 -10.383 13.548 -10.952 1.00 0.00 C ATOM 587 O GLY A 42 -10.266 14.428 -10.099 1.00 0.00 O ATOM 0 H GLY A 42 -7.842 14.467 -10.975 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -9.597 12.987 -12.862 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.799 12.219 -11.504 1.00 0.00 H new ATOM 591 N PRO A 43 -11.533 12.883 -11.140 1.00 0.00 N ATOM 592 CA PRO A 43 -12.738 13.147 -10.349 1.00 0.00 C ATOM 593 C PRO A 43 -12.595 12.687 -8.903 1.00 0.00 C ATOM 594 O PRO A 43 -11.515 12.279 -8.475 1.00 0.00 O ATOM 595 CB PRO A 43 -13.818 12.332 -11.065 1.00 0.00 C ATOM 596 CG PRO A 43 -13.074 11.238 -11.751 1.00 0.00 C ATOM 597 CD PRO A 43 -11.744 11.822 -12.139 1.00 0.00 C ATOM 0 HA PRO A 43 -12.959 14.213 -10.287 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -14.546 11.933 -10.359 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -14.368 12.945 -11.779 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.946 10.380 -11.091 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -13.617 10.887 -12.629 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -10.951 11.074 -12.105 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.761 12.222 -13.153 1.00 0.00 H new ATOM 605 N SER A 44 -13.690 12.754 -8.153 1.00 0.00 N ATOM 606 CA SER A 44 -13.685 12.347 -6.753 1.00 0.00 C ATOM 607 C SER A 44 -15.101 12.047 -6.270 1.00 0.00 C ATOM 608 O SER A 44 -16.030 12.816 -6.517 1.00 0.00 O ATOM 609 CB SER A 44 -13.059 13.440 -5.885 1.00 0.00 C ATOM 610 OG SER A 44 -13.303 13.201 -4.509 1.00 0.00 O ATOM 0 H SER A 44 -14.593 13.087 -8.492 1.00 0.00 H new ATOM 0 HA SER A 44 -13.090 11.438 -6.666 1.00 0.00 H new ATOM 0 HB2 SER A 44 -11.985 13.481 -6.065 1.00 0.00 H new ATOM 0 HB3 SER A 44 -13.467 14.411 -6.167 1.00 0.00 H new ATOM 0 HG SER A 44 -12.891 13.912 -3.975 1.00 0.00 H new ATOM 616 N SER A 45 -15.257 10.922 -5.579 1.00 0.00 N ATOM 617 CA SER A 45 -16.559 10.516 -5.063 1.00 0.00 C ATOM 618 C SER A 45 -16.403 9.576 -3.872 1.00 0.00 C ATOM 619 O SER A 45 -15.967 8.435 -4.021 1.00 0.00 O ATOM 620 CB SER A 45 -17.377 9.835 -6.162 1.00 0.00 C ATOM 621 OG SER A 45 -17.922 10.788 -7.057 1.00 0.00 O ATOM 0 H SER A 45 -14.498 10.276 -5.364 1.00 0.00 H new ATOM 0 HA SER A 45 -17.085 11.411 -4.730 1.00 0.00 H new ATOM 0 HB2 SER A 45 -16.745 9.137 -6.710 1.00 0.00 H new ATOM 0 HB3 SER A 45 -18.181 9.252 -5.713 1.00 0.00 H new ATOM 0 HG SER A 45 -17.429 11.631 -6.977 1.00 0.00 H new ATOM 627 N GLY A 46 -16.763 10.064 -2.689 1.00 0.00 N ATOM 628 CA GLY A 46 -16.655 9.255 -1.489 1.00 0.00 C ATOM 629 C GLY A 46 -16.028 10.011 -0.334 1.00 0.00 C ATOM 630 O GLY A 46 -16.696 10.853 0.263 1.00 0.00 O ATOM 0 H GLY A 46 -17.127 11.005 -2.540 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -17.647 8.909 -1.197 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -16.059 8.368 -1.705 1.00 0.00 H new TER 634 GLY A 46 HETATM 635 ZN ZN A 201 -3.716 2.367 -5.504 1.00 0.00 ZN