USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 289 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 27 HIS HE2 : A 27 HIS NE2 : A 37 ZNZN :(H bumps) USER MOD NoAdj-H: A 32 HIS HE2 : A 32 HIS NE2 : A 37 ZNZN :(H bumps) USER MOD Set 1.1: A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 151:sc= 0 (180deg=-0.0161) USER MOD Single : A 9 LYS NZ :NH3+ 147:sc= 0.905 (180deg=-0.709!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.208 K(o=-0.21,f=-2.3!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 161:sc= -0.0456 (180deg=-0.341) USER MOD Single : A 23 THR OG1 : rot -170:sc= -1.01 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -148:sc= -0.422 (180deg=-1.35!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.409 K(o=-0.41,f=-1) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.689 2.732 12.948 1.00 0.00 N ATOM 2 CA GLY A 1 -8.712 3.801 13.116 1.00 0.00 C ATOM 3 C GLY A 1 -8.700 4.799 11.976 1.00 0.00 C ATOM 4 O GLY A 1 -9.716 5.007 11.312 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.738 2.075 13.753 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.871 2.212 12.066 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.742 3.161 12.908 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.700 3.346 13.186 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.535 4.325 14.055 1.00 0.00 H new ATOM 10 N SER A 2 -7.548 5.420 11.749 1.00 0.00 N ATOM 11 CA SER A 2 -7.407 6.405 10.682 1.00 0.00 C ATOM 12 C SER A 2 -7.702 5.778 9.322 1.00 0.00 C ATOM 13 O SER A 2 -7.068 4.799 8.929 1.00 0.00 O ATOM 14 CB SER A 2 -5.997 6.997 10.688 1.00 0.00 C ATOM 15 OG SER A 2 -6.022 8.377 10.367 1.00 0.00 O ATOM 0 H SER A 2 -6.698 5.259 12.289 1.00 0.00 H new ATOM 0 HA SER A 2 -8.128 7.203 10.860 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.545 6.857 11.670 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.373 6.465 9.970 1.00 0.00 H new ATOM 0 HG SER A 2 -5.109 8.732 10.379 1.00 0.00 H new ATOM 21 N ALA A 3 -8.669 6.349 8.610 1.00 0.00 N ATOM 22 CA ALA A 3 -9.047 5.846 7.295 1.00 0.00 C ATOM 23 C ALA A 3 -9.522 4.399 7.377 1.00 0.00 C ATOM 24 O ALA A 3 -8.718 3.469 7.351 1.00 0.00 O ATOM 25 CB ALA A 3 -7.878 5.965 6.329 1.00 0.00 C ATOM 0 H ALA A 3 -9.204 7.159 8.922 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.874 6.452 6.925 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -8.174 5.586 5.351 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -7.585 7.011 6.239 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -7.036 5.383 6.704 1.00 0.00 H new ATOM 31 N ALA A 4 -10.835 4.219 7.475 1.00 0.00 N ATOM 32 CA ALA A 4 -11.419 2.886 7.560 1.00 0.00 C ATOM 33 C ALA A 4 -12.534 2.708 6.536 1.00 0.00 C ATOM 34 O ALA A 4 -13.530 2.034 6.800 1.00 0.00 O ATOM 35 CB ALA A 4 -11.944 2.628 8.964 1.00 0.00 C ATOM 0 H ALA A 4 -11.514 4.979 7.497 1.00 0.00 H new ATOM 0 HA ALA A 4 -10.637 2.160 7.337 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -12.377 1.629 9.013 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -11.124 2.703 9.678 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -12.707 3.367 9.208 1.00 0.00 H new ATOM 41 N GLU A 5 -12.357 3.317 5.364 1.00 0.00 N ATOM 42 CA GLU A 5 -13.343 3.234 4.286 1.00 0.00 C ATOM 43 C GLU A 5 -13.064 4.292 3.222 1.00 0.00 C ATOM 44 O GLU A 5 -13.860 5.208 3.012 1.00 0.00 O ATOM 45 CB GLU A 5 -14.766 3.406 4.835 1.00 0.00 C ATOM 46 CG GLU A 5 -15.536 2.099 4.946 1.00 0.00 C ATOM 47 CD GLU A 5 -16.861 2.137 4.210 1.00 0.00 C ATOM 48 OE1 GLU A 5 -16.881 2.586 3.045 1.00 0.00 O ATOM 49 OE2 GLU A 5 -17.879 1.716 4.798 1.00 0.00 O ATOM 0 H GLU A 5 -11.535 3.876 5.136 1.00 0.00 H new ATOM 0 HA GLU A 5 -13.262 2.247 3.831 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -14.713 3.872 5.819 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -15.316 4.089 4.188 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -14.927 1.288 4.547 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -15.715 1.876 5.998 1.00 0.00 H new ATOM 56 N VAL A 6 -11.923 4.161 2.552 1.00 0.00 N ATOM 57 CA VAL A 6 -11.535 5.104 1.511 1.00 0.00 C ATOM 58 C VAL A 6 -11.466 4.421 0.149 1.00 0.00 C ATOM 59 O VAL A 6 -11.835 5.007 -0.869 1.00 0.00 O ATOM 60 CB VAL A 6 -10.171 5.751 1.817 1.00 0.00 C ATOM 61 CG1 VAL A 6 -9.884 6.883 0.842 1.00 0.00 C ATOM 62 CG2 VAL A 6 -10.127 6.251 3.253 1.00 0.00 C ATOM 0 H VAL A 6 -11.251 3.410 2.712 1.00 0.00 H new ATOM 0 HA VAL A 6 -12.300 5.881 1.488 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.396 4.994 1.696 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.916 7.327 1.075 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.869 6.492 -0.175 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.661 7.642 0.927 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -9.156 6.705 3.451 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -10.912 6.992 3.404 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -10.282 5.415 3.934 1.00 0.00 H new ATOM 72 N MET A 7 -10.991 3.179 0.138 1.00 0.00 N ATOM 73 CA MET A 7 -10.874 2.416 -1.098 1.00 0.00 C ATOM 74 C MET A 7 -9.920 3.101 -2.073 1.00 0.00 C ATOM 75 O MET A 7 -10.348 3.839 -2.959 1.00 0.00 O ATOM 76 CB MET A 7 -12.247 2.243 -1.748 1.00 0.00 C ATOM 77 CG MET A 7 -12.328 1.055 -2.695 1.00 0.00 C ATOM 78 SD MET A 7 -12.795 -0.470 -1.855 1.00 0.00 S ATOM 79 CE MET A 7 -11.830 -1.669 -2.770 1.00 0.00 C ATOM 0 H MET A 7 -10.681 2.680 0.972 1.00 0.00 H new ATOM 0 HA MET A 7 -10.470 1.434 -0.851 1.00 0.00 H new ATOM 0 HB2 MET A 7 -12.997 2.125 -0.966 1.00 0.00 H new ATOM 0 HB3 MET A 7 -12.497 3.151 -2.296 1.00 0.00 H new ATOM 0 HG2 MET A 7 -13.053 1.270 -3.480 1.00 0.00 H new ATOM 0 HG3 MET A 7 -11.363 0.916 -3.182 1.00 0.00 H new ATOM 0 HE1 MET A 7 -12.011 -2.666 -2.367 1.00 0.00 H new ATOM 0 HE2 MET A 7 -12.120 -1.644 -3.821 1.00 0.00 H new ATOM 0 HE3 MET A 7 -10.771 -1.429 -2.680 1.00 0.00 H new ATOM 89 N LYS A 8 -8.626 2.848 -1.903 1.00 0.00 N ATOM 90 CA LYS A 8 -7.611 3.439 -2.767 1.00 0.00 C ATOM 91 C LYS A 8 -6.214 2.969 -2.369 1.00 0.00 C ATOM 92 O LYS A 8 -5.363 2.727 -3.223 1.00 0.00 O ATOM 93 CB LYS A 8 -7.683 4.966 -2.710 1.00 0.00 C ATOM 94 CG LYS A 8 -7.683 5.524 -1.296 1.00 0.00 C ATOM 95 CD LYS A 8 -7.365 7.010 -1.284 1.00 0.00 C ATOM 96 CE LYS A 8 -8.481 7.825 -1.919 1.00 0.00 C ATOM 97 NZ LYS A 8 -8.171 8.186 -3.330 1.00 0.00 N ATOM 0 H LYS A 8 -8.256 2.237 -1.175 1.00 0.00 H new ATOM 0 HA LYS A 8 -7.808 3.112 -3.788 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.836 5.382 -3.255 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.586 5.298 -3.222 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -8.657 5.356 -0.837 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.950 4.989 -0.693 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.210 7.342 -0.257 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.433 7.188 -1.820 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.410 7.256 -1.886 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.642 8.734 -1.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -9.057 8.281 -3.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.654 9.088 -3.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.585 7.441 -3.758 1.00 0.00 H new ATOM 111 N LYS A 9 -5.987 2.842 -1.065 1.00 0.00 N ATOM 112 CA LYS A 9 -4.693 2.401 -0.553 1.00 0.00 C ATOM 113 C LYS A 9 -4.874 1.344 0.531 1.00 0.00 C ATOM 114 O LYS A 9 -4.168 1.342 1.538 1.00 0.00 O ATOM 115 CB LYS A 9 -3.890 3.590 -0.003 1.00 0.00 C ATOM 116 CG LYS A 9 -4.518 4.949 -0.277 1.00 0.00 C ATOM 117 CD LYS A 9 -3.507 6.073 -0.129 1.00 0.00 C ATOM 118 CE LYS A 9 -4.071 7.231 0.678 1.00 0.00 C ATOM 119 NZ LYS A 9 -4.693 6.772 1.952 1.00 0.00 N ATOM 0 H LYS A 9 -6.681 3.038 -0.344 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.137 1.960 -1.380 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.773 3.467 1.074 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.890 3.570 -0.437 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.932 4.962 -1.285 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.348 5.112 0.411 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.609 5.693 0.358 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.209 6.428 -1.116 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.274 7.941 0.899 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.814 7.761 0.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.559 7.498 2.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.710 6.613 1.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.244 5.885 2.257 1.00 0.00 H new ATOM 133 N TYR A 10 -5.823 0.445 0.310 1.00 0.00 N ATOM 134 CA TYR A 10 -6.105 -0.626 1.259 1.00 0.00 C ATOM 135 C TYR A 10 -6.164 -1.970 0.543 1.00 0.00 C ATOM 136 O TYR A 10 -6.839 -2.106 -0.479 1.00 0.00 O ATOM 137 CB TYR A 10 -7.428 -0.361 1.980 1.00 0.00 C ATOM 138 CG TYR A 10 -7.640 -1.223 3.205 1.00 0.00 C ATOM 139 CD1 TYR A 10 -7.772 -2.601 3.097 1.00 0.00 C ATOM 140 CD2 TYR A 10 -7.709 -0.655 4.471 1.00 0.00 C ATOM 141 CE1 TYR A 10 -7.967 -3.390 4.214 1.00 0.00 C ATOM 142 CE2 TYR A 10 -7.903 -1.437 5.594 1.00 0.00 C ATOM 143 CZ TYR A 10 -8.030 -2.803 5.461 1.00 0.00 C ATOM 144 OH TYR A 10 -8.224 -3.585 6.576 1.00 0.00 O ATOM 0 H TYR A 10 -6.414 0.435 -0.522 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.301 -0.655 1.994 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.467 0.688 2.274 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.250 -0.527 1.284 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.721 -3.064 2.123 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.609 0.415 4.579 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.070 -4.460 4.112 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -7.955 -0.980 6.571 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.243 -3.017 7.375 1.00 0.00 H new ATOM 154 N CYS A 11 -5.458 -2.961 1.076 1.00 0.00 N ATOM 155 CA CYS A 11 -5.444 -4.286 0.467 1.00 0.00 C ATOM 156 C CYS A 11 -6.633 -5.119 0.934 1.00 0.00 C ATOM 157 O CYS A 11 -6.847 -5.305 2.132 1.00 0.00 O ATOM 158 CB CYS A 11 -4.138 -5.020 0.774 1.00 0.00 C ATOM 159 SG CYS A 11 -3.853 -6.471 -0.290 1.00 0.00 S ATOM 0 H CYS A 11 -4.893 -2.874 1.921 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.520 -4.149 -0.612 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.305 -4.326 0.660 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.146 -5.339 1.816 1.00 0.00 H new ATOM 164 N SER A 12 -7.399 -5.622 -0.029 1.00 0.00 N ATOM 165 CA SER A 12 -8.571 -6.443 0.259 1.00 0.00 C ATOM 166 C SER A 12 -8.196 -7.915 0.422 1.00 0.00 C ATOM 167 O SER A 12 -9.045 -8.797 0.295 1.00 0.00 O ATOM 168 CB SER A 12 -9.609 -6.292 -0.854 1.00 0.00 C ATOM 169 OG SER A 12 -10.480 -5.205 -0.596 1.00 0.00 O ATOM 0 H SER A 12 -7.227 -5.474 -1.023 1.00 0.00 H new ATOM 0 HA SER A 12 -8.996 -6.095 1.200 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.104 -6.139 -1.808 1.00 0.00 H new ATOM 0 HB3 SER A 12 -10.187 -7.212 -0.943 1.00 0.00 H new ATOM 0 HG SER A 12 -11.133 -5.129 -1.323 1.00 0.00 H new ATOM 175 N THR A 13 -6.923 -8.178 0.695 1.00 0.00 N ATOM 176 CA THR A 13 -6.445 -9.541 0.865 1.00 0.00 C ATOM 177 C THR A 13 -5.549 -9.656 2.093 1.00 0.00 C ATOM 178 O THR A 13 -5.558 -10.674 2.785 1.00 0.00 O ATOM 179 CB THR A 13 -5.680 -9.994 -0.380 1.00 0.00 C ATOM 180 OG1 THR A 13 -6.487 -9.867 -1.537 1.00 0.00 O ATOM 181 CG2 THR A 13 -5.206 -11.428 -0.304 1.00 0.00 C ATOM 0 H THR A 13 -6.204 -7.463 0.803 1.00 0.00 H new ATOM 0 HA THR A 13 -7.311 -10.187 1.008 1.00 0.00 H new ATOM 0 HB THR A 13 -4.806 -9.344 -0.434 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.980 -10.160 -2.323 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.671 -11.683 -1.219 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.540 -11.546 0.551 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.065 -12.089 -0.189 1.00 0.00 H new ATOM 189 N CYS A 14 -4.779 -8.607 2.362 1.00 0.00 N ATOM 190 CA CYS A 14 -3.885 -8.601 3.515 1.00 0.00 C ATOM 191 C CYS A 14 -4.471 -7.790 4.669 1.00 0.00 C ATOM 192 O CYS A 14 -3.850 -7.663 5.724 1.00 0.00 O ATOM 193 CB CYS A 14 -2.519 -8.031 3.129 1.00 0.00 C ATOM 194 SG CYS A 14 -1.718 -8.892 1.739 1.00 0.00 S ATOM 0 H CYS A 14 -4.755 -7.755 1.802 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.766 -9.633 3.844 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.637 -6.979 2.871 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.861 -8.075 3.997 1.00 0.00 H new ATOM 199 N ASP A 15 -5.667 -7.240 4.466 1.00 0.00 N ATOM 200 CA ASP A 15 -6.323 -6.444 5.492 1.00 0.00 C ATOM 201 C ASP A 15 -5.398 -5.338 5.990 1.00 0.00 C ATOM 202 O ASP A 15 -5.325 -5.066 7.189 1.00 0.00 O ATOM 203 CB ASP A 15 -6.753 -7.335 6.654 1.00 0.00 C ATOM 204 CG ASP A 15 -7.764 -8.385 6.235 1.00 0.00 C ATOM 205 OD1 ASP A 15 -8.754 -8.021 5.565 1.00 0.00 O ATOM 206 OD2 ASP A 15 -7.566 -9.569 6.577 1.00 0.00 O ATOM 0 H ASP A 15 -6.198 -7.333 3.600 1.00 0.00 H new ATOM 0 HA ASP A 15 -7.208 -5.981 5.055 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -5.876 -7.827 7.075 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -7.181 -6.717 7.443 1.00 0.00 H new ATOM 211 N ILE A 16 -4.691 -4.709 5.058 1.00 0.00 N ATOM 212 CA ILE A 16 -3.766 -3.635 5.394 1.00 0.00 C ATOM 213 C ILE A 16 -4.215 -2.319 4.775 1.00 0.00 C ATOM 214 O ILE A 16 -5.024 -2.300 3.847 1.00 0.00 O ATOM 215 CB ILE A 16 -2.335 -3.949 4.912 1.00 0.00 C ATOM 216 CG1 ILE A 16 -1.994 -5.419 5.167 1.00 0.00 C ATOM 217 CG2 ILE A 16 -1.330 -3.041 5.605 1.00 0.00 C ATOM 218 CD1 ILE A 16 -1.991 -5.792 6.634 1.00 0.00 C ATOM 0 H ILE A 16 -4.741 -4.925 4.062 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.764 -3.548 6.481 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.284 -3.765 3.839 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.714 -6.047 4.642 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.013 -5.635 4.743 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.325 -3.275 5.254 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.561 -2.001 5.376 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.383 -3.195 6.683 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.742 -6.848 6.740 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.251 -5.189 7.161 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.978 -5.608 7.058 1.00 0.00 H new ATOM 230 N SER A 17 -3.684 -1.217 5.292 1.00 0.00 N ATOM 231 CA SER A 17 -4.029 0.103 4.785 1.00 0.00 C ATOM 232 C SER A 17 -2.773 0.907 4.471 1.00 0.00 C ATOM 233 O SER A 17 -1.679 0.572 4.928 1.00 0.00 O ATOM 234 CB SER A 17 -4.889 0.855 5.804 1.00 0.00 C ATOM 235 OG SER A 17 -4.617 0.416 7.123 1.00 0.00 O ATOM 0 H SER A 17 -3.014 -1.213 6.061 1.00 0.00 H new ATOM 0 HA SER A 17 -4.598 -0.025 3.864 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.698 1.925 5.727 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.944 0.703 5.577 1.00 0.00 H new ATOM 0 HG SER A 17 -5.178 0.913 7.755 1.00 0.00 H new ATOM 241 N PHE A 18 -2.934 1.964 3.685 1.00 0.00 N ATOM 242 CA PHE A 18 -1.817 2.809 3.303 1.00 0.00 C ATOM 243 C PHE A 18 -2.223 4.279 3.316 1.00 0.00 C ATOM 244 O PHE A 18 -3.287 4.647 2.819 1.00 0.00 O ATOM 245 CB PHE A 18 -1.321 2.411 1.915 1.00 0.00 C ATOM 246 CG PHE A 18 -0.668 1.059 1.881 1.00 0.00 C ATOM 247 CD1 PHE A 18 0.541 0.842 2.522 1.00 0.00 C ATOM 248 CD2 PHE A 18 -1.270 0.004 1.215 1.00 0.00 C ATOM 249 CE1 PHE A 18 1.138 -0.405 2.496 1.00 0.00 C ATOM 250 CE2 PHE A 18 -0.677 -1.244 1.187 1.00 0.00 C ATOM 251 CZ PHE A 18 0.529 -1.449 1.828 1.00 0.00 C ATOM 0 H PHE A 18 -3.833 2.255 3.300 1.00 0.00 H new ATOM 0 HA PHE A 18 -1.012 2.672 4.025 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.161 2.418 1.221 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -0.610 3.159 1.563 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.022 1.654 3.047 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.213 0.158 0.712 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.081 -0.563 2.998 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.156 -2.058 0.664 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.995 -2.423 1.807 1.00 0.00 H new ATOM 261 N ASN A 19 -1.367 5.115 3.888 1.00 0.00 N ATOM 262 CA ASN A 19 -1.634 6.547 3.965 1.00 0.00 C ATOM 263 C ASN A 19 -1.115 7.274 2.724 1.00 0.00 C ATOM 264 O ASN A 19 -1.069 8.503 2.689 1.00 0.00 O ATOM 265 CB ASN A 19 -0.991 7.139 5.221 1.00 0.00 C ATOM 266 CG ASN A 19 -1.910 7.078 6.425 1.00 0.00 C ATOM 267 OD1 ASN A 19 -3.087 6.736 6.305 1.00 0.00 O ATOM 268 ND2 ASN A 19 -1.377 7.409 7.595 1.00 0.00 N ATOM 0 H ASN A 19 -0.482 4.828 4.306 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.714 6.684 4.015 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.070 6.600 5.443 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -0.715 8.176 5.030 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.948 7.386 8.440 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -0.397 7.686 7.649 1.00 0.00 H new ATOM 275 N TYR A 20 -0.726 6.508 1.706 1.00 0.00 N ATOM 276 CA TYR A 20 -0.214 7.083 0.469 1.00 0.00 C ATOM 277 C TYR A 20 -0.414 6.119 -0.695 1.00 0.00 C ATOM 278 O TYR A 20 -0.031 4.952 -0.617 1.00 0.00 O ATOM 279 CB TYR A 20 1.269 7.425 0.616 1.00 0.00 C ATOM 280 CG TYR A 20 1.522 8.725 1.346 1.00 0.00 C ATOM 281 CD1 TYR A 20 1.407 9.945 0.690 1.00 0.00 C ATOM 282 CD2 TYR A 20 1.875 8.732 2.690 1.00 0.00 C ATOM 283 CE1 TYR A 20 1.638 11.135 1.354 1.00 0.00 C ATOM 284 CE2 TYR A 20 2.107 9.918 3.359 1.00 0.00 C ATOM 285 CZ TYR A 20 1.988 11.116 2.688 1.00 0.00 C ATOM 286 OH TYR A 20 2.217 12.299 3.352 1.00 0.00 O ATOM 0 H TYR A 20 -0.757 5.489 1.716 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.769 7.998 0.262 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.769 6.616 1.149 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.720 7.481 -0.375 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.133 9.963 -0.354 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.969 7.796 3.220 1.00 0.00 H new ATOM 0 HE1 TYR A 20 1.545 12.075 0.831 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.381 9.907 4.404 1.00 0.00 H new ATOM 0 HH TYR A 20 2.452 12.111 4.284 1.00 0.00 H new ATOM 296 N VAL A 21 -1.015 6.612 -1.773 1.00 0.00 N ATOM 297 CA VAL A 21 -1.264 5.790 -2.951 1.00 0.00 C ATOM 298 C VAL A 21 0.016 5.109 -3.424 1.00 0.00 C ATOM 299 O VAL A 21 -0.020 4.013 -3.983 1.00 0.00 O ATOM 300 CB VAL A 21 -1.846 6.624 -4.108 1.00 0.00 C ATOM 301 CG1 VAL A 21 -2.274 5.722 -5.256 1.00 0.00 C ATOM 302 CG2 VAL A 21 -3.012 7.471 -3.623 1.00 0.00 C ATOM 0 H VAL A 21 -1.338 7.576 -1.855 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.991 5.032 -2.660 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.068 7.294 -4.474 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.682 6.330 -6.063 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.412 5.165 -5.622 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.035 5.024 -4.906 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.410 8.053 -4.454 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.793 6.822 -3.228 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.670 8.146 -2.839 1.00 0.00 H new ATOM 312 N LYS A 22 1.148 5.766 -3.192 1.00 0.00 N ATOM 313 CA LYS A 22 2.441 5.224 -3.589 1.00 0.00 C ATOM 314 C LYS A 22 2.756 3.955 -2.808 1.00 0.00 C ATOM 315 O LYS A 22 3.400 3.042 -3.323 1.00 0.00 O ATOM 316 CB LYS A 22 3.545 6.262 -3.375 1.00 0.00 C ATOM 317 CG LYS A 22 3.779 6.611 -1.914 1.00 0.00 C ATOM 318 CD LYS A 22 3.950 8.110 -1.716 1.00 0.00 C ATOM 319 CE LYS A 22 5.418 8.502 -1.677 1.00 0.00 C ATOM 320 NZ LYS A 22 6.187 7.895 -2.798 1.00 0.00 N ATOM 0 H LYS A 22 1.195 6.675 -2.731 1.00 0.00 H new ATOM 0 HA LYS A 22 2.394 4.975 -4.649 1.00 0.00 H new ATOM 0 HB2 LYS A 22 4.474 5.885 -3.803 1.00 0.00 H new ATOM 0 HB3 LYS A 22 3.288 7.170 -3.920 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.939 6.258 -1.316 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.667 6.092 -1.553 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.451 8.644 -2.524 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.466 8.413 -0.787 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.505 9.588 -1.724 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.852 8.188 -0.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.075 8.419 -2.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.401 6.902 -2.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.623 7.940 -3.670 1.00 0.00 H new ATOM 334 N THR A 23 2.295 3.902 -1.562 1.00 0.00 N ATOM 335 CA THR A 23 2.528 2.740 -0.719 1.00 0.00 C ATOM 336 C THR A 23 1.687 1.562 -1.187 1.00 0.00 C ATOM 337 O THR A 23 2.158 0.426 -1.225 1.00 0.00 O ATOM 338 CB THR A 23 2.217 3.064 0.743 1.00 0.00 C ATOM 339 OG1 THR A 23 2.278 4.461 0.970 1.00 0.00 O ATOM 340 CG2 THR A 23 3.164 2.399 1.718 1.00 0.00 C ATOM 0 H THR A 23 1.760 4.648 -1.117 1.00 0.00 H new ATOM 0 HA THR A 23 3.581 2.468 -0.798 1.00 0.00 H new ATOM 0 HB THR A 23 1.212 2.678 0.917 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.234 4.638 1.933 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.887 2.671 2.737 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.105 1.317 1.602 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.183 2.730 1.518 1.00 0.00 H new ATOM 348 N TYR A 24 0.446 1.843 -1.561 1.00 0.00 N ATOM 349 CA TYR A 24 -0.449 0.805 -2.047 1.00 0.00 C ATOM 350 C TYR A 24 0.100 0.204 -3.330 1.00 0.00 C ATOM 351 O TYR A 24 -0.099 -0.977 -3.617 1.00 0.00 O ATOM 352 CB TYR A 24 -1.844 1.377 -2.292 1.00 0.00 C ATOM 353 CG TYR A 24 -2.860 0.337 -2.710 1.00 0.00 C ATOM 354 CD1 TYR A 24 -3.004 -0.848 -1.999 1.00 0.00 C ATOM 355 CD2 TYR A 24 -3.676 0.541 -3.816 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.931 -1.799 -2.378 1.00 0.00 C ATOM 357 CE2 TYR A 24 -4.607 -0.405 -4.201 1.00 0.00 C ATOM 358 CZ TYR A 24 -4.729 -1.574 -3.479 1.00 0.00 C ATOM 359 OH TYR A 24 -5.653 -2.519 -3.860 1.00 0.00 O ATOM 0 H TYR A 24 0.039 2.778 -1.537 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.521 0.024 -1.291 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.191 1.867 -1.383 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.783 2.144 -3.064 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.381 -1.028 -1.136 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.581 1.454 -4.384 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.030 -2.715 -1.814 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -5.235 -0.230 -5.062 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.134 -2.205 -4.654 1.00 0.00 H new ATOM 369 N LEU A 25 0.812 1.027 -4.092 1.00 0.00 N ATOM 370 CA LEU A 25 1.415 0.582 -5.339 1.00 0.00 C ATOM 371 C LEU A 25 2.644 -0.263 -5.046 1.00 0.00 C ATOM 372 O LEU A 25 2.870 -1.298 -5.673 1.00 0.00 O ATOM 373 CB LEU A 25 1.796 1.783 -6.208 1.00 0.00 C ATOM 374 CG LEU A 25 0.670 2.331 -7.085 1.00 0.00 C ATOM 375 CD1 LEU A 25 0.835 3.829 -7.293 1.00 0.00 C ATOM 376 CD2 LEU A 25 0.637 1.606 -8.423 1.00 0.00 C ATOM 0 H LEU A 25 0.985 2.007 -3.866 1.00 0.00 H new ATOM 0 HA LEU A 25 0.689 -0.022 -5.883 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.152 2.583 -5.559 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.630 1.498 -6.850 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.278 2.158 -6.576 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.024 4.201 -7.920 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.809 4.335 -6.328 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.790 4.026 -7.781 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.170 2.008 -9.035 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.588 1.748 -8.937 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.470 0.542 -8.256 1.00 0.00 H new ATOM 388 N ALA A 26 3.434 0.189 -4.078 1.00 0.00 N ATOM 389 CA ALA A 26 4.640 -0.515 -3.682 1.00 0.00 C ATOM 390 C ALA A 26 4.308 -1.870 -3.068 1.00 0.00 C ATOM 391 O ALA A 26 5.089 -2.816 -3.175 1.00 0.00 O ATOM 392 CB ALA A 26 5.446 0.327 -2.705 1.00 0.00 C ATOM 0 H ALA A 26 3.256 1.045 -3.553 1.00 0.00 H new ATOM 0 HA ALA A 26 5.240 -0.688 -4.575 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.348 -0.213 -2.417 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.723 1.269 -3.179 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.846 0.530 -1.818 1.00 0.00 H new ATOM 398 N HIS A 27 3.147 -1.962 -2.422 1.00 0.00 N ATOM 399 CA HIS A 27 2.728 -3.211 -1.795 1.00 0.00 C ATOM 400 C HIS A 27 2.337 -4.246 -2.847 1.00 0.00 C ATOM 401 O HIS A 27 2.632 -5.431 -2.703 1.00 0.00 O ATOM 402 CB HIS A 27 1.559 -2.965 -0.837 1.00 0.00 C ATOM 403 CG HIS A 27 0.952 -4.227 -0.302 1.00 0.00 C ATOM 404 ND1 HIS A 27 1.519 -4.989 0.696 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.183 -4.874 -0.668 1.00 0.00 C ATOM 406 CE1 HIS A 27 0.730 -6.054 0.896 1.00 0.00 C ATOM 407 NE2 HIS A 27 -0.315 -6.030 0.093 1.00 0.00 N ATOM 0 H HIS A 27 2.485 -1.192 -2.320 1.00 0.00 H new ATOM 0 HA HIS A 27 3.572 -3.601 -1.227 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.905 -2.355 -0.003 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.790 -2.391 -1.354 1.00 0.00 H new ATOM 0 HD1 HIS A 27 2.384 -4.780 1.194 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.874 -4.544 -1.429 1.00 0.00 H new ATOM 0 HE1 HIS A 27 0.925 -6.831 1.621 1.00 0.00 H new ATOM 415 N LYS A 28 1.671 -3.793 -3.903 1.00 0.00 N ATOM 416 CA LYS A 28 1.241 -4.685 -4.973 1.00 0.00 C ATOM 417 C LYS A 28 2.421 -5.091 -5.849 1.00 0.00 C ATOM 418 O LYS A 28 2.484 -6.217 -6.342 1.00 0.00 O ATOM 419 CB LYS A 28 0.166 -4.011 -5.827 1.00 0.00 C ATOM 420 CG LYS A 28 -0.782 -4.993 -6.497 1.00 0.00 C ATOM 421 CD LYS A 28 -0.358 -5.288 -7.928 1.00 0.00 C ATOM 422 CE LYS A 28 -1.024 -4.342 -8.913 1.00 0.00 C ATOM 423 NZ LYS A 28 -2.501 -4.299 -8.730 1.00 0.00 N ATOM 0 H LYS A 28 1.417 -2.815 -4.041 1.00 0.00 H new ATOM 0 HA LYS A 28 0.823 -5.583 -4.517 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.411 -3.331 -5.200 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.649 -3.405 -6.593 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.810 -5.921 -5.926 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.793 -4.585 -6.492 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.725 -5.200 -8.013 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.615 -6.317 -8.180 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.613 -3.340 -8.788 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.793 -4.656 -9.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.960 -4.131 -9.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.829 -5.205 -8.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.747 -3.530 -8.074 1.00 0.00 H new ATOM 437 N GLN A 29 3.354 -4.165 -6.041 1.00 0.00 N ATOM 438 CA GLN A 29 4.532 -4.423 -6.861 1.00 0.00 C ATOM 439 C GLN A 29 5.644 -5.098 -6.055 1.00 0.00 C ATOM 440 O GLN A 29 6.621 -5.583 -6.624 1.00 0.00 O ATOM 441 CB GLN A 29 5.050 -3.117 -7.467 1.00 0.00 C ATOM 442 CG GLN A 29 5.479 -3.248 -8.919 1.00 0.00 C ATOM 443 CD GLN A 29 6.573 -2.267 -9.294 1.00 0.00 C ATOM 444 OE1 GLN A 29 7.725 -2.651 -9.497 1.00 0.00 O ATOM 445 NE2 GLN A 29 6.217 -0.991 -9.387 1.00 0.00 N ATOM 0 H GLN A 29 3.317 -3.228 -5.640 1.00 0.00 H new ATOM 0 HA GLN A 29 4.235 -5.103 -7.660 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.271 -2.358 -7.394 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.896 -2.763 -6.878 1.00 0.00 H new ATOM 0 HG2 GLN A 29 5.829 -4.264 -9.100 1.00 0.00 H new ATOM 0 HG3 GLN A 29 4.616 -3.088 -9.565 1.00 0.00 H new ATOM 0 HE21 GLN A 29 5.251 -0.717 -9.210 1.00 0.00 H new ATOM 0 HE22 GLN A 29 6.910 -0.285 -9.635 1.00 0.00 H new ATOM 454 N PHE A 30 5.498 -5.121 -4.732 1.00 0.00 N ATOM 455 CA PHE A 30 6.503 -5.732 -3.867 1.00 0.00 C ATOM 456 C PHE A 30 5.945 -6.953 -3.140 1.00 0.00 C ATOM 457 O PHE A 30 6.549 -8.026 -3.160 1.00 0.00 O ATOM 458 CB PHE A 30 7.017 -4.713 -2.849 1.00 0.00 C ATOM 459 CG PHE A 30 8.336 -5.090 -2.236 1.00 0.00 C ATOM 460 CD1 PHE A 30 9.484 -5.145 -3.011 1.00 0.00 C ATOM 461 CD2 PHE A 30 8.428 -5.390 -0.886 1.00 0.00 C ATOM 462 CE1 PHE A 30 10.699 -5.492 -2.449 1.00 0.00 C ATOM 463 CE2 PHE A 30 9.639 -5.737 -0.320 1.00 0.00 C ATOM 464 CZ PHE A 30 10.776 -5.789 -1.103 1.00 0.00 C ATOM 0 H PHE A 30 4.698 -4.726 -4.238 1.00 0.00 H new ATOM 0 HA PHE A 30 7.328 -6.060 -4.499 1.00 0.00 H new ATOM 0 HB2 PHE A 30 7.116 -3.743 -3.336 1.00 0.00 H new ATOM 0 HB3 PHE A 30 6.277 -4.598 -2.057 1.00 0.00 H new ATOM 0 HD1 PHE A 30 9.429 -4.914 -4.065 1.00 0.00 H new ATOM 0 HD2 PHE A 30 7.542 -5.352 -0.269 1.00 0.00 H new ATOM 0 HE1 PHE A 30 11.587 -5.531 -3.063 1.00 0.00 H new ATOM 0 HE2 PHE A 30 9.697 -5.967 0.734 1.00 0.00 H new ATOM 0 HZ PHE A 30 11.724 -6.062 -0.663 1.00 0.00 H new ATOM 474 N TYR A 31 4.796 -6.784 -2.495 1.00 0.00 N ATOM 475 CA TYR A 31 4.168 -7.876 -1.757 1.00 0.00 C ATOM 476 C TYR A 31 3.522 -8.880 -2.705 1.00 0.00 C ATOM 477 O TYR A 31 3.728 -10.087 -2.580 1.00 0.00 O ATOM 478 CB TYR A 31 3.120 -7.326 -0.788 1.00 0.00 C ATOM 479 CG TYR A 31 2.816 -8.255 0.367 1.00 0.00 C ATOM 480 CD1 TYR A 31 1.967 -9.342 0.203 1.00 0.00 C ATOM 481 CD2 TYR A 31 3.378 -8.044 1.619 1.00 0.00 C ATOM 482 CE1 TYR A 31 1.686 -10.193 1.255 1.00 0.00 C ATOM 483 CE2 TYR A 31 3.102 -8.891 2.676 1.00 0.00 C ATOM 484 CZ TYR A 31 2.257 -9.963 2.489 1.00 0.00 C ATOM 485 OH TYR A 31 1.979 -10.808 3.539 1.00 0.00 O ATOM 0 H TYR A 31 4.281 -5.904 -2.468 1.00 0.00 H new ATOM 0 HA TYR A 31 4.945 -8.390 -1.191 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.468 -6.371 -0.394 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.199 -7.128 -1.336 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.519 -9.525 -0.763 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.041 -7.205 1.769 1.00 0.00 H new ATOM 0 HE1 TYR A 31 1.023 -11.033 1.112 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.547 -8.713 3.644 1.00 0.00 H new ATOM 0 HH TYR A 31 2.461 -10.507 4.337 1.00 0.00 H new ATOM 495 N HIS A 32 2.736 -8.377 -3.650 1.00 0.00 N ATOM 496 CA HIS A 32 2.059 -9.234 -4.616 1.00 0.00 C ATOM 497 C HIS A 32 2.831 -9.292 -5.930 1.00 0.00 C ATOM 498 O HIS A 32 2.248 -9.209 -7.011 1.00 0.00 O ATOM 499 CB HIS A 32 0.637 -8.729 -4.865 1.00 0.00 C ATOM 500 CG HIS A 32 -0.221 -8.731 -3.637 1.00 0.00 C ATOM 501 ND1 HIS A 32 -1.155 -9.704 -3.353 1.00 0.00 N ATOM 502 CD2 HIS A 32 -0.276 -7.847 -2.609 1.00 0.00 C ATOM 503 CE1 HIS A 32 -1.735 -9.387 -2.187 1.00 0.00 C ATOM 504 NE2 HIS A 32 -1.236 -8.269 -1.696 1.00 0.00 N ATOM 0 H HIS A 32 2.552 -7.381 -3.768 1.00 0.00 H new ATOM 0 HA HIS A 32 2.012 -10.241 -4.202 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.684 -7.716 -5.264 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.168 -9.350 -5.628 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -1.367 -10.520 -3.928 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.329 -6.958 -2.515 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.510 -9.971 -1.712 1.00 0.00 H new ATOM 512 N LYS A 33 4.148 -9.436 -5.829 1.00 0.00 N ATOM 513 CA LYS A 33 5.003 -9.507 -7.009 1.00 0.00 C ATOM 514 C LYS A 33 6.175 -10.455 -6.775 1.00 0.00 C ATOM 515 O LYS A 33 7.316 -10.145 -7.116 1.00 0.00 O ATOM 516 CB LYS A 33 5.522 -8.115 -7.373 1.00 0.00 C ATOM 517 CG LYS A 33 6.298 -8.077 -8.678 1.00 0.00 C ATOM 518 CD LYS A 33 6.167 -6.728 -9.366 1.00 0.00 C ATOM 519 CE LYS A 33 6.623 -6.794 -10.815 1.00 0.00 C ATOM 520 NZ LYS A 33 7.096 -5.472 -11.310 1.00 0.00 N ATOM 0 H LYS A 33 4.647 -9.506 -4.942 1.00 0.00 H new ATOM 0 HA LYS A 33 4.407 -9.892 -7.836 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.678 -7.428 -7.442 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.162 -7.753 -6.569 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.350 -8.286 -8.483 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.934 -8.862 -9.342 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.129 -6.397 -9.325 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.760 -5.986 -8.831 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.426 -7.525 -10.910 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.800 -7.142 -11.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 7.398 -5.560 -12.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 6.323 -4.780 -11.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.898 -5.151 -10.731 1.00 0.00 H new ATOM 534 N ASN A 34 5.884 -11.614 -6.193 1.00 0.00 N ATOM 535 CA ASN A 34 6.912 -12.609 -5.913 1.00 0.00 C ATOM 536 C ASN A 34 6.295 -13.987 -5.703 1.00 0.00 C ATOM 537 O ASN A 34 6.723 -14.745 -4.834 1.00 0.00 O ATOM 538 CB ASN A 34 7.720 -12.205 -4.679 1.00 0.00 C ATOM 539 CG ASN A 34 8.976 -13.037 -4.511 1.00 0.00 C ATOM 540 OD1 ASN A 34 9.649 -13.371 -5.486 1.00 0.00 O ATOM 541 ND2 ASN A 34 9.299 -13.378 -3.268 1.00 0.00 N ATOM 0 H ASN A 34 4.944 -11.887 -5.906 1.00 0.00 H new ATOM 0 HA ASN A 34 7.578 -12.658 -6.775 1.00 0.00 H new ATOM 0 HB2 ASN A 34 7.993 -11.152 -4.756 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.097 -12.309 -3.791 1.00 0.00 H new ATOM 0 HD21 ASN A 34 10.133 -13.938 -3.093 1.00 0.00 H new ATOM 0 HD22 ASN A 34 8.713 -13.080 -2.489 1.00 0.00 H new ATOM 548 N LYS A 35 5.284 -14.305 -6.508 1.00 0.00 N ATOM 549 CA LYS A 35 4.605 -15.593 -6.411 1.00 0.00 C ATOM 550 C LYS A 35 3.958 -15.767 -5.039 1.00 0.00 C ATOM 551 O LYS A 35 4.407 -15.184 -4.052 1.00 0.00 O ATOM 552 CB LYS A 35 5.591 -16.735 -6.671 1.00 0.00 C ATOM 553 CG LYS A 35 5.805 -17.030 -8.147 1.00 0.00 C ATOM 554 CD LYS A 35 5.190 -18.361 -8.547 1.00 0.00 C ATOM 555 CE LYS A 35 6.238 -19.460 -8.619 1.00 0.00 C ATOM 556 NZ LYS A 35 6.681 -19.893 -7.265 1.00 0.00 N ATOM 0 H LYS A 35 4.918 -13.689 -7.234 1.00 0.00 H new ATOM 0 HA LYS A 35 3.821 -15.619 -7.168 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.550 -16.487 -6.216 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.228 -17.637 -6.178 1.00 0.00 H new ATOM 0 HG2 LYS A 35 5.366 -16.232 -8.745 1.00 0.00 H new ATOM 0 HG3 LYS A 35 6.873 -17.042 -8.365 1.00 0.00 H new ATOM 0 HD2 LYS A 35 4.420 -18.638 -7.827 1.00 0.00 H new ATOM 0 HD3 LYS A 35 4.700 -18.260 -9.515 1.00 0.00 H new ATOM 0 HE2 LYS A 35 5.831 -20.315 -9.159 1.00 0.00 H new ATOM 0 HE3 LYS A 35 7.098 -19.105 -9.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 7.395 -20.643 -7.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 7.093 -19.083 -6.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 5.865 -20.256 -6.732 1.00 0.00 H new ATOM 570 N PRO A 36 2.887 -16.575 -4.960 1.00 0.00 N ATOM 571 CA PRO A 36 2.176 -16.823 -3.701 1.00 0.00 C ATOM 572 C PRO A 36 2.998 -17.663 -2.728 1.00 0.00 C ATOM 573 O PRO A 36 3.731 -18.560 -3.196 1.00 0.00 O ATOM 574 CB PRO A 36 0.926 -17.587 -4.141 1.00 0.00 C ATOM 575 CG PRO A 36 1.315 -18.245 -5.419 1.00 0.00 C ATOM 576 CD PRO A 36 2.284 -17.310 -6.089 1.00 0.00 C ATOM 577 OXT PRO A 36 2.903 -17.416 -1.508 1.00 1.00 O ATOM 0 HA PRO A 36 1.959 -15.898 -3.167 1.00 0.00 H new ATOM 0 HB2 PRO A 36 0.627 -18.321 -3.393 1.00 0.00 H new ATOM 0 HB3 PRO A 36 0.080 -16.914 -4.283 1.00 0.00 H new ATOM 0 HG2 PRO A 36 1.774 -19.216 -5.234 1.00 0.00 H new ATOM 0 HG3 PRO A 36 0.443 -18.420 -6.049 1.00 0.00 H new ATOM 0 HD2 PRO A 36 3.036 -17.853 -6.662 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.779 -16.637 -6.782 1.00 0.00 H new TER 585 PRO A 36 HETATM 586 ZN ZN A 37 -1.771 -7.391 0.007 1.00 1.00 ZN