USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 297 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 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 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 -55:sc= 0.0362 USER MOD Single : A 8 THR OG1 : rot 37:sc= 0.637 USER MOD Single : A 11 LYS NZ :NH3+ -168:sc= -1.26 (180deg=-1.62) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -41:sc= 0.441 USER MOD Single : A 20 LYS NZ :NH3+ -122:sc= 0.305 (180deg=0) USER MOD Single : A 25 ASN :FLIP amide:sc= -0.253 F(o=-2.9!,f=-0.25) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 32 GLN : amide:sc=-8.75e-05 X(o=-8.7e-05,f=-0.44) USER MOD Single : A 34 THR OG1 : rot -67:sc= 1.12 USER MOD Single : A 35 HIS : no HE2:sc= -0.443 K(o=-0.44,f=-1.2) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 38.022 -1.560 -2.928 1.00 0.00 N ATOM 2 CA GLY A 1 36.783 -1.554 -2.174 1.00 0.00 C ATOM 3 C GLY A 1 36.234 -0.156 -1.970 1.00 0.00 C ATOM 4 O GLY A 1 36.960 0.750 -1.559 1.00 0.00 O ATOM 0 H1 GLY A 1 38.356 -2.539 -3.040 1.00 0.00 H new ATOM 0 H2 GLY A 1 37.860 -1.140 -3.866 1.00 0.00 H new ATOM 0 H3 GLY A 1 38.740 -1.005 -2.420 1.00 0.00 H new ATOM 0 HA2 GLY A 1 36.041 -2.160 -2.695 1.00 0.00 H new ATOM 0 HA3 GLY A 1 36.950 -2.020 -1.203 1.00 0.00 H new ATOM 8 N SER A 2 34.949 0.022 -2.260 1.00 0.00 N ATOM 9 CA SER A 2 34.305 1.322 -2.112 1.00 0.00 C ATOM 10 C SER A 2 32.817 1.160 -1.820 1.00 0.00 C ATOM 11 O SER A 2 32.073 0.595 -2.622 1.00 0.00 O ATOM 12 CB SER A 2 34.500 2.159 -3.378 1.00 0.00 C ATOM 13 OG SER A 2 34.000 3.473 -3.202 1.00 0.00 O ATOM 0 H SER A 2 34.334 -0.717 -2.599 1.00 0.00 H new ATOM 0 HA SER A 2 34.769 1.836 -1.270 1.00 0.00 H new ATOM 0 HB2 SER A 2 35.559 2.200 -3.631 1.00 0.00 H new ATOM 0 HB3 SER A 2 33.991 1.682 -4.215 1.00 0.00 H new ATOM 0 HG SER A 2 34.138 3.988 -4.024 1.00 0.00 H new ATOM 19 N SER A 3 32.389 1.661 -0.665 1.00 0.00 N ATOM 20 CA SER A 3 30.990 1.570 -0.264 1.00 0.00 C ATOM 21 C SER A 3 30.129 2.538 -1.070 1.00 0.00 C ATOM 22 O SER A 3 30.098 3.736 -0.794 1.00 0.00 O ATOM 23 CB SER A 3 30.845 1.864 1.230 1.00 0.00 C ATOM 24 OG SER A 3 31.548 0.911 2.008 1.00 0.00 O ATOM 0 H SER A 3 32.991 2.134 0.009 1.00 0.00 H new ATOM 0 HA SER A 3 30.647 0.555 -0.462 1.00 0.00 H new ATOM 0 HB2 SER A 3 31.223 2.864 1.445 1.00 0.00 H new ATOM 0 HB3 SER A 3 29.790 1.856 1.505 1.00 0.00 H new ATOM 0 HG SER A 3 31.441 1.122 2.959 1.00 0.00 H new ATOM 30 N GLY A 4 29.430 2.007 -2.070 1.00 0.00 N ATOM 31 CA GLY A 4 28.578 2.837 -2.902 1.00 0.00 C ATOM 32 C GLY A 4 27.473 3.508 -2.111 1.00 0.00 C ATOM 33 O GLY A 4 27.733 4.178 -1.112 1.00 0.00 O ATOM 0 H GLY A 4 29.439 1.018 -2.318 1.00 0.00 H new ATOM 0 HA2 GLY A 4 29.184 3.599 -3.392 1.00 0.00 H new ATOM 0 HA3 GLY A 4 28.137 2.226 -3.689 1.00 0.00 H new ATOM 37 N SER A 5 26.234 3.330 -2.561 1.00 0.00 N ATOM 38 CA SER A 5 25.085 3.929 -1.892 1.00 0.00 C ATOM 39 C SER A 5 24.361 2.899 -1.030 1.00 0.00 C ATOM 40 O SER A 5 23.980 3.181 0.106 1.00 0.00 O ATOM 41 CB SER A 5 24.120 4.519 -2.921 1.00 0.00 C ATOM 42 OG SER A 5 24.607 5.748 -3.431 1.00 0.00 O ATOM 0 H SER A 5 26.001 2.776 -3.385 1.00 0.00 H new ATOM 0 HA SER A 5 25.448 4.728 -1.245 1.00 0.00 H new ATOM 0 HB2 SER A 5 23.979 3.813 -3.739 1.00 0.00 H new ATOM 0 HB3 SER A 5 23.144 4.674 -2.462 1.00 0.00 H new ATOM 0 HG SER A 5 23.973 6.104 -4.088 1.00 0.00 H new ATOM 48 N SER A 6 24.175 1.703 -1.580 1.00 0.00 N ATOM 49 CA SER A 6 23.493 0.631 -0.865 1.00 0.00 C ATOM 50 C SER A 6 22.101 1.072 -0.423 1.00 0.00 C ATOM 51 O SER A 6 21.676 0.793 0.698 1.00 0.00 O ATOM 52 CB SER A 6 24.314 0.198 0.352 1.00 0.00 C ATOM 53 OG SER A 6 23.922 -1.087 0.801 1.00 0.00 O ATOM 0 H SER A 6 24.487 1.452 -2.518 1.00 0.00 H new ATOM 0 HA SER A 6 23.388 -0.216 -1.544 1.00 0.00 H new ATOM 0 HB2 SER A 6 25.373 0.189 0.095 1.00 0.00 H new ATOM 0 HB3 SER A 6 24.187 0.922 1.157 1.00 0.00 H new ATOM 0 HG SER A 6 22.958 -1.092 0.976 1.00 0.00 H new ATOM 59 N GLY A 7 21.396 1.764 -1.312 1.00 0.00 N ATOM 60 CA GLY A 7 20.059 2.233 -0.996 1.00 0.00 C ATOM 61 C GLY A 7 19.041 1.834 -2.046 1.00 0.00 C ATOM 62 O GLY A 7 18.343 2.684 -2.601 1.00 0.00 O ATOM 0 H GLY A 7 21.726 2.008 -2.246 1.00 0.00 H new ATOM 0 HA2 GLY A 7 19.756 1.831 -0.029 1.00 0.00 H new ATOM 0 HA3 GLY A 7 20.071 3.319 -0.900 1.00 0.00 H new ATOM 66 N THR A 8 18.956 0.537 -2.323 1.00 0.00 N ATOM 67 CA THR A 8 18.018 0.027 -3.315 1.00 0.00 C ATOM 68 C THR A 8 17.084 -1.012 -2.705 1.00 0.00 C ATOM 69 O THR A 8 17.520 -2.087 -2.294 1.00 0.00 O ATOM 70 CB THR A 8 18.755 -0.602 -4.513 1.00 0.00 C ATOM 71 OG1 THR A 8 19.536 -1.720 -4.076 1.00 0.00 O ATOM 72 CG2 THR A 8 19.656 0.419 -5.190 1.00 0.00 C ATOM 0 H THR A 8 19.526 -0.180 -1.874 1.00 0.00 H new ATOM 0 HA THR A 8 17.432 0.878 -3.664 1.00 0.00 H new ATOM 0 HB THR A 8 18.010 -0.940 -5.233 1.00 0.00 H new ATOM 0 HG1 THR A 8 19.054 -2.200 -3.370 1.00 0.00 H new ATOM 0 HG21 THR A 8 20.166 -0.048 -6.033 1.00 0.00 H new ATOM 0 HG22 THR A 8 19.054 1.255 -5.548 1.00 0.00 H new ATOM 0 HG23 THR A 8 20.394 0.783 -4.476 1.00 0.00 H new ATOM 80 N ARG A 9 15.797 -0.684 -2.652 1.00 0.00 N ATOM 81 CA ARG A 9 14.801 -1.590 -2.091 1.00 0.00 C ATOM 82 C ARG A 9 14.818 -2.932 -2.817 1.00 0.00 C ATOM 83 O ARG A 9 15.024 -2.991 -4.028 1.00 0.00 O ATOM 84 CB ARG A 9 13.407 -0.967 -2.182 1.00 0.00 C ATOM 85 CG ARG A 9 13.173 0.152 -1.179 1.00 0.00 C ATOM 86 CD ARG A 9 12.812 -0.396 0.192 1.00 0.00 C ATOM 87 NE ARG A 9 12.903 0.627 1.231 1.00 0.00 N ATOM 88 CZ ARG A 9 12.297 0.533 2.410 1.00 0.00 C ATOM 89 NH1 ARG A 9 11.561 -0.531 2.698 1.00 0.00 N ATOM 90 NH2 ARG A 9 12.427 1.505 3.303 1.00 0.00 N ATOM 0 H ARG A 9 15.420 0.201 -2.990 1.00 0.00 H new ATOM 0 HA ARG A 9 15.049 -1.760 -1.043 1.00 0.00 H new ATOM 0 HB2 ARG A 9 13.257 -0.578 -3.189 1.00 0.00 H new ATOM 0 HB3 ARG A 9 12.660 -1.745 -2.026 1.00 0.00 H new ATOM 0 HG2 ARG A 9 14.070 0.766 -1.102 1.00 0.00 H new ATOM 0 HG3 ARG A 9 12.372 0.800 -1.535 1.00 0.00 H new ATOM 0 HD2 ARG A 9 11.799 -0.798 0.167 1.00 0.00 H new ATOM 0 HD3 ARG A 9 13.477 -1.223 0.439 1.00 0.00 H new ATOM 0 HE ARG A 9 13.462 1.459 1.041 1.00 0.00 H new ATOM 0 HH11 ARG A 9 11.459 -1.281 2.014 1.00 0.00 H new ATOM 0 HH12 ARG A 9 11.097 -0.600 3.604 1.00 0.00 H new ATOM 0 HH21 ARG A 9 12.992 2.325 3.085 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.962 1.432 4.208 1.00 0.00 H new ATOM 104 N GLU A 10 14.600 -4.007 -2.066 1.00 0.00 N ATOM 105 CA GLU A 10 14.592 -5.349 -2.637 1.00 0.00 C ATOM 106 C GLU A 10 13.186 -5.942 -2.612 1.00 0.00 C ATOM 107 O GLU A 10 12.789 -6.667 -3.525 1.00 0.00 O ATOM 108 CB GLU A 10 15.555 -6.259 -1.873 1.00 0.00 C ATOM 109 CG GLU A 10 15.186 -6.445 -0.411 1.00 0.00 C ATOM 110 CD GLU A 10 15.990 -7.542 0.259 1.00 0.00 C ATOM 111 OE1 GLU A 10 16.034 -8.664 -0.286 1.00 0.00 O ATOM 112 OE2 GLU A 10 16.576 -7.278 1.330 1.00 0.00 O ATOM 0 H GLU A 10 14.427 -3.975 -1.061 1.00 0.00 H new ATOM 0 HA GLU A 10 14.919 -5.277 -3.674 1.00 0.00 H new ATOM 0 HB2 GLU A 10 15.583 -7.234 -2.359 1.00 0.00 H new ATOM 0 HB3 GLU A 10 16.561 -5.843 -1.935 1.00 0.00 H new ATOM 0 HG2 GLU A 10 15.344 -5.507 0.122 1.00 0.00 H new ATOM 0 HG3 GLU A 10 14.124 -6.680 -0.335 1.00 0.00 H new ATOM 119 N LYS A 11 12.437 -5.630 -1.561 1.00 0.00 N ATOM 120 CA LYS A 11 11.075 -6.130 -1.415 1.00 0.00 C ATOM 121 C LYS A 11 10.389 -6.243 -2.772 1.00 0.00 C ATOM 122 O LYS A 11 10.577 -5.413 -3.661 1.00 0.00 O ATOM 123 CB LYS A 11 10.267 -5.209 -0.498 1.00 0.00 C ATOM 124 CG LYS A 11 10.337 -5.597 0.969 1.00 0.00 C ATOM 125 CD LYS A 11 11.492 -4.906 1.674 1.00 0.00 C ATOM 126 CE LYS A 11 11.217 -4.738 3.160 1.00 0.00 C ATOM 127 NZ LYS A 11 11.712 -5.899 3.950 1.00 0.00 N ATOM 0 H LYS A 11 12.750 -5.032 -0.796 1.00 0.00 H new ATOM 0 HA LYS A 11 11.125 -7.123 -0.969 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.629 -4.187 -0.613 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.225 -5.215 -0.817 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.400 -5.335 1.461 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.451 -6.678 1.055 1.00 0.00 H new ATOM 0 HD2 LYS A 11 12.404 -5.486 1.535 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.664 -3.929 1.222 1.00 0.00 H new ATOM 0 HE2 LYS A 11 11.695 -3.826 3.517 1.00 0.00 H new ATOM 0 HE3 LYS A 11 10.145 -4.620 3.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.332 -5.848 4.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 11.399 -6.783 3.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.751 -5.878 3.985 1.00 0.00 H new ATOM 141 N PRO A 12 9.573 -7.295 -2.938 1.00 0.00 N ATOM 142 CA PRO A 12 8.840 -7.540 -4.184 1.00 0.00 C ATOM 143 C PRO A 12 7.732 -6.519 -4.415 1.00 0.00 C ATOM 144 O PRO A 12 7.642 -5.918 -5.487 1.00 0.00 O ATOM 145 CB PRO A 12 8.247 -8.936 -3.977 1.00 0.00 C ATOM 146 CG PRO A 12 8.142 -9.088 -2.499 1.00 0.00 C ATOM 147 CD PRO A 12 9.301 -8.325 -1.921 1.00 0.00 C ATOM 0 HA PRO A 12 9.485 -7.461 -5.059 1.00 0.00 H new ATOM 0 HB2 PRO A 12 7.271 -9.026 -4.454 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.886 -9.706 -4.410 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.194 -8.694 -2.133 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.184 -10.138 -2.211 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.050 -7.882 -0.957 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.166 -8.969 -1.760 1.00 0.00 H new ATOM 155 N TYR A 13 6.891 -6.326 -3.405 1.00 0.00 N ATOM 156 CA TYR A 13 5.787 -5.378 -3.500 1.00 0.00 C ATOM 157 C TYR A 13 6.298 -3.941 -3.453 1.00 0.00 C ATOM 158 O TYR A 13 7.172 -3.608 -2.654 1.00 0.00 O ATOM 159 CB TYR A 13 4.787 -5.613 -2.368 1.00 0.00 C ATOM 160 CG TYR A 13 4.172 -6.995 -2.379 1.00 0.00 C ATOM 161 CD1 TYR A 13 3.010 -7.254 -3.095 1.00 0.00 C ATOM 162 CD2 TYR A 13 4.755 -8.042 -1.676 1.00 0.00 C ATOM 163 CE1 TYR A 13 2.445 -8.514 -3.108 1.00 0.00 C ATOM 164 CE2 TYR A 13 4.198 -9.306 -1.684 1.00 0.00 C ATOM 165 CZ TYR A 13 3.043 -9.537 -2.401 1.00 0.00 C ATOM 166 OH TYR A 13 2.484 -10.794 -2.413 1.00 0.00 O ATOM 0 H TYR A 13 6.953 -6.813 -2.511 1.00 0.00 H new ATOM 0 HA TYR A 13 5.287 -5.536 -4.456 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.289 -5.455 -1.413 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.992 -4.870 -2.437 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.540 -6.456 -3.651 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.660 -7.864 -1.113 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.540 -8.698 -3.668 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.664 -10.109 -1.132 1.00 0.00 H new ATOM 0 HH TYR A 13 3.028 -11.399 -1.867 1.00 0.00 H new ATOM 176 N GLU A 14 5.743 -3.094 -4.315 1.00 0.00 N ATOM 177 CA GLU A 14 6.142 -1.693 -4.372 1.00 0.00 C ATOM 178 C GLU A 14 4.921 -0.784 -4.488 1.00 0.00 C ATOM 179 O GLU A 14 3.916 -1.150 -5.098 1.00 0.00 O ATOM 180 CB GLU A 14 7.083 -1.455 -5.554 1.00 0.00 C ATOM 181 CG GLU A 14 8.555 -1.529 -5.186 1.00 0.00 C ATOM 182 CD GLU A 14 9.415 -2.053 -6.319 1.00 0.00 C ATOM 183 OE1 GLU A 14 9.294 -1.527 -7.446 1.00 0.00 O ATOM 184 OE2 GLU A 14 10.207 -2.988 -6.080 1.00 0.00 O ATOM 0 H GLU A 14 5.017 -3.354 -4.982 1.00 0.00 H new ATOM 0 HA GLU A 14 6.666 -1.453 -3.447 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.873 -2.193 -6.328 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.873 -0.475 -5.983 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.904 -0.537 -4.899 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.676 -2.174 -4.315 1.00 0.00 H new ATOM 191 N CYS A 15 5.016 0.403 -3.897 1.00 0.00 N ATOM 192 CA CYS A 15 3.921 1.364 -3.932 1.00 0.00 C ATOM 193 C CYS A 15 3.886 2.101 -5.269 1.00 0.00 C ATOM 194 O CYS A 15 4.880 2.694 -5.688 1.00 0.00 O ATOM 195 CB CYS A 15 4.060 2.369 -2.787 1.00 0.00 C ATOM 196 SG CYS A 15 2.609 3.447 -2.563 1.00 0.00 S ATOM 0 H CYS A 15 5.841 0.722 -3.388 1.00 0.00 H new ATOM 0 HA CYS A 15 2.986 0.816 -3.814 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.241 1.825 -1.860 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.937 2.991 -2.968 1.00 0.00 H new ATOM 201 N SER A 16 2.736 2.057 -5.932 1.00 0.00 N ATOM 202 CA SER A 16 2.572 2.717 -7.222 1.00 0.00 C ATOM 203 C SER A 16 2.261 4.199 -7.039 1.00 0.00 C ATOM 204 O SER A 16 1.749 4.853 -7.947 1.00 0.00 O ATOM 205 CB SER A 16 1.455 2.045 -8.024 1.00 0.00 C ATOM 206 OG SER A 16 1.462 2.482 -9.372 1.00 0.00 O ATOM 0 H SER A 16 1.904 1.571 -5.598 1.00 0.00 H new ATOM 0 HA SER A 16 3.509 2.626 -7.771 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.578 0.963 -7.989 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.490 2.271 -7.570 1.00 0.00 H new ATOM 0 HG SER A 16 1.625 3.448 -9.402 1.00 0.00 H new ATOM 212 N GLU A 17 2.575 4.721 -5.857 1.00 0.00 N ATOM 213 CA GLU A 17 2.328 6.126 -5.554 1.00 0.00 C ATOM 214 C GLU A 17 3.639 6.869 -5.314 1.00 0.00 C ATOM 215 O GLU A 17 3.845 7.970 -5.825 1.00 0.00 O ATOM 216 CB GLU A 17 1.424 6.255 -4.327 1.00 0.00 C ATOM 217 CG GLU A 17 0.164 5.409 -4.407 1.00 0.00 C ATOM 218 CD GLU A 17 -0.994 6.148 -5.049 1.00 0.00 C ATOM 219 OE1 GLU A 17 -0.961 6.348 -6.281 1.00 0.00 O ATOM 220 OE2 GLU A 17 -1.934 6.527 -4.319 1.00 0.00 O ATOM 0 H GLU A 17 3.000 4.193 -5.095 1.00 0.00 H new ATOM 0 HA GLU A 17 1.828 6.574 -6.413 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.988 5.969 -3.439 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.142 7.301 -4.202 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.374 4.504 -4.977 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.122 5.094 -3.404 1.00 0.00 H new ATOM 227 N CYS A 18 4.523 6.259 -4.532 1.00 0.00 N ATOM 228 CA CYS A 18 5.815 6.861 -4.222 1.00 0.00 C ATOM 229 C CYS A 18 6.958 5.951 -4.661 1.00 0.00 C ATOM 230 O CYS A 18 7.983 6.420 -5.156 1.00 0.00 O ATOM 231 CB CYS A 18 5.921 7.144 -2.722 1.00 0.00 C ATOM 232 SG CYS A 18 5.710 5.672 -1.670 1.00 0.00 S ATOM 0 H CYS A 18 4.369 5.348 -4.101 1.00 0.00 H new ATOM 0 HA CYS A 18 5.892 7.801 -4.769 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.894 7.589 -2.515 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.168 7.883 -2.449 1.00 0.00 H new ATOM 237 N GLY A 19 6.775 4.647 -4.477 1.00 0.00 N ATOM 238 CA GLY A 19 7.799 3.693 -4.860 1.00 0.00 C ATOM 239 C GLY A 19 8.256 2.835 -3.696 1.00 0.00 C ATOM 240 O GLY A 19 9.202 2.058 -3.822 1.00 0.00 O ATOM 0 H GLY A 19 5.936 4.234 -4.070 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.415 3.051 -5.652 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.655 4.228 -5.271 1.00 0.00 H new ATOM 244 N LYS A 20 7.583 2.977 -2.559 1.00 0.00 N ATOM 245 CA LYS A 20 7.925 2.210 -1.367 1.00 0.00 C ATOM 246 C LYS A 20 8.029 0.723 -1.688 1.00 0.00 C ATOM 247 O LYS A 20 7.781 0.303 -2.818 1.00 0.00 O ATOM 248 CB LYS A 20 6.878 2.434 -0.274 1.00 0.00 C ATOM 249 CG LYS A 20 7.346 2.021 1.111 1.00 0.00 C ATOM 250 CD LYS A 20 6.630 2.803 2.199 1.00 0.00 C ATOM 251 CE LYS A 20 7.159 2.449 3.580 1.00 0.00 C ATOM 252 NZ LYS A 20 6.550 1.194 4.102 1.00 0.00 N ATOM 0 H LYS A 20 6.797 3.616 -2.438 1.00 0.00 H new ATOM 0 HA LYS A 20 8.895 2.555 -1.009 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.604 3.489 -0.256 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.977 1.875 -0.526 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.170 0.955 1.252 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.421 2.180 1.195 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.755 3.871 2.023 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.561 2.596 2.154 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.242 2.336 3.536 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.951 3.267 4.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.076 1.389 5.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.855 0.834 3.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.294 0.482 4.247 1.00 0.00 H new ATOM 266 N ALA A 21 8.397 -0.070 -0.687 1.00 0.00 N ATOM 267 CA ALA A 21 8.530 -1.511 -0.863 1.00 0.00 C ATOM 268 C ALA A 21 7.922 -2.266 0.314 1.00 0.00 C ATOM 269 O ALA A 21 7.888 -1.762 1.437 1.00 0.00 O ATOM 270 CB ALA A 21 9.994 -1.889 -1.035 1.00 0.00 C ATOM 0 H ALA A 21 8.608 0.261 0.254 1.00 0.00 H new ATOM 0 HA ALA A 21 7.985 -1.794 -1.763 1.00 0.00 H new ATOM 0 HB1 ALA A 21 10.078 -2.968 -1.165 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.399 -1.385 -1.912 1.00 0.00 H new ATOM 0 HB3 ALA A 21 10.554 -1.586 -0.151 1.00 0.00 H new ATOM 276 N PHE A 22 7.441 -3.477 0.050 1.00 0.00 N ATOM 277 CA PHE A 22 6.833 -4.301 1.088 1.00 0.00 C ATOM 278 C PHE A 22 7.115 -5.780 0.843 1.00 0.00 C ATOM 279 O PHE A 22 7.331 -6.202 -0.294 1.00 0.00 O ATOM 280 CB PHE A 22 5.323 -4.060 1.140 1.00 0.00 C ATOM 281 CG PHE A 22 4.951 -2.611 1.272 1.00 0.00 C ATOM 282 CD1 PHE A 22 5.070 -1.750 0.193 1.00 0.00 C ATOM 283 CD2 PHE A 22 4.483 -2.109 2.476 1.00 0.00 C ATOM 284 CE1 PHE A 22 4.728 -0.416 0.311 1.00 0.00 C ATOM 285 CE2 PHE A 22 4.139 -0.777 2.600 1.00 0.00 C ATOM 286 CZ PHE A 22 4.263 0.072 1.517 1.00 0.00 C ATOM 0 H PHE A 22 7.461 -3.909 -0.874 1.00 0.00 H new ATOM 0 HA PHE A 22 7.272 -4.019 2.045 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.868 -4.463 0.235 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.904 -4.612 1.981 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.434 -2.126 -0.752 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.386 -2.767 3.327 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.824 0.244 -0.538 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.773 -0.399 3.543 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.997 1.114 1.613 1.00 0.00 H new ATOM 296 N ILE A 23 7.113 -6.562 1.917 1.00 0.00 N ATOM 297 CA ILE A 23 7.369 -7.994 1.819 1.00 0.00 C ATOM 298 C ILE A 23 6.127 -8.743 1.349 1.00 0.00 C ATOM 299 O ILE A 23 6.216 -9.669 0.543 1.00 0.00 O ATOM 300 CB ILE A 23 7.826 -8.578 3.169 1.00 0.00 C ATOM 301 CG1 ILE A 23 9.009 -7.780 3.721 1.00 0.00 C ATOM 302 CG2 ILE A 23 8.196 -10.045 3.014 1.00 0.00 C ATOM 303 CD1 ILE A 23 8.598 -6.624 4.606 1.00 0.00 C ATOM 0 H ILE A 23 6.937 -6.229 2.865 1.00 0.00 H new ATOM 0 HA ILE A 23 8.167 -8.123 1.088 1.00 0.00 H new ATOM 0 HB ILE A 23 7.001 -8.505 3.877 1.00 0.00 H new ATOM 0 HG12 ILE A 23 9.655 -8.450 4.289 1.00 0.00 H new ATOM 0 HG13 ILE A 23 9.599 -7.397 2.888 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.517 -10.443 3.977 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.329 -10.604 2.661 1.00 0.00 H new ATOM 0 HG23 ILE A 23 9.008 -10.141 2.293 1.00 0.00 H new ATOM 0 HD11 ILE A 23 9.487 -6.104 4.961 1.00 0.00 H new ATOM 0 HD12 ILE A 23 7.976 -5.933 4.037 1.00 0.00 H new ATOM 0 HD13 ILE A 23 8.034 -7.001 5.459 1.00 0.00 H new ATOM 315 N ARG A 24 4.968 -8.335 1.856 1.00 0.00 N ATOM 316 CA ARG A 24 3.707 -8.966 1.487 1.00 0.00 C ATOM 317 C ARG A 24 2.701 -7.928 0.999 1.00 0.00 C ATOM 318 O ARG A 24 2.657 -6.807 1.504 1.00 0.00 O ATOM 319 CB ARG A 24 3.129 -9.733 2.678 1.00 0.00 C ATOM 320 CG ARG A 24 4.089 -10.750 3.272 1.00 0.00 C ATOM 321 CD ARG A 24 4.230 -11.971 2.377 1.00 0.00 C ATOM 322 NE ARG A 24 5.000 -13.034 3.018 1.00 0.00 N ATOM 323 CZ ARG A 24 4.934 -14.310 2.657 1.00 0.00 C ATOM 324 NH1 ARG A 24 4.137 -14.681 1.664 1.00 0.00 N ATOM 325 NH2 ARG A 24 5.666 -15.219 3.289 1.00 0.00 N ATOM 0 H ARG A 24 4.877 -7.570 2.524 1.00 0.00 H new ATOM 0 HA ARG A 24 3.903 -9.665 0.674 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.842 -9.022 3.452 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.220 -10.245 2.363 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.066 -10.289 3.417 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.733 -11.057 4.255 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.240 -12.346 2.118 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.716 -11.683 1.445 1.00 0.00 H new ATOM 0 HE ARG A 24 5.623 -12.782 3.785 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.573 -13.985 1.176 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.088 -15.662 1.389 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.280 -14.938 4.053 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.614 -16.199 3.011 1.00 0.00 H new ATOM 339 N ASN A 25 1.895 -8.310 0.014 1.00 0.00 N ATOM 340 CA ASN A 25 0.890 -7.412 -0.543 1.00 0.00 C ATOM 341 C ASN A 25 0.118 -6.705 0.566 1.00 0.00 C ATOM 342 O ASN A 25 0.101 -5.476 0.640 1.00 0.00 O ATOM 343 CB ASN A 25 -0.077 -8.188 -1.439 1.00 0.00 C ATOM 344 CG ASN A 25 -0.675 -7.323 -2.531 1.00 0.00 C ATOM 345 OD1 ASN A 25 -0.967 -6.070 -2.200 1.00 0.00 O flip ATOM 346 ND2 ASN A 25 -0.870 -7.775 -3.660 1.00 0.00 N flip ATOM 0 H ASN A 25 1.918 -9.235 -0.415 1.00 0.00 H new ATOM 0 HA ASN A 25 1.403 -6.659 -1.141 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.448 -9.029 -1.892 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.879 -8.604 -0.829 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.630 -8.744 -3.870 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.271 -7.180 -4.385 1.00 0.00 H new ATOM 353 N SER A 26 -0.521 -7.490 1.428 1.00 0.00 N ATOM 354 CA SER A 26 -1.298 -6.940 2.533 1.00 0.00 C ATOM 355 C SER A 26 -0.566 -5.770 3.182 1.00 0.00 C ATOM 356 O SER A 26 -1.184 -4.786 3.589 1.00 0.00 O ATOM 357 CB SER A 26 -1.579 -8.023 3.576 1.00 0.00 C ATOM 358 OG SER A 26 -2.642 -7.643 4.433 1.00 0.00 O ATOM 0 H SER A 26 -0.516 -8.509 1.382 1.00 0.00 H new ATOM 0 HA SER A 26 -2.245 -6.577 2.133 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.828 -8.958 3.075 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.681 -8.206 4.165 1.00 0.00 H new ATOM 0 HG SER A 26 -2.803 -8.353 5.089 1.00 0.00 H new ATOM 364 N GLN A 27 0.755 -5.885 3.276 1.00 0.00 N ATOM 365 CA GLN A 27 1.572 -4.837 3.876 1.00 0.00 C ATOM 366 C GLN A 27 1.529 -3.565 3.037 1.00 0.00 C ATOM 367 O GLN A 27 1.336 -2.467 3.563 1.00 0.00 O ATOM 368 CB GLN A 27 3.018 -5.313 4.029 1.00 0.00 C ATOM 369 CG GLN A 27 3.150 -6.624 4.787 1.00 0.00 C ATOM 370 CD GLN A 27 3.308 -6.421 6.281 1.00 0.00 C ATOM 371 OE1 GLN A 27 2.618 -5.598 6.884 1.00 0.00 O ATOM 372 NE2 GLN A 27 4.220 -7.172 6.888 1.00 0.00 N ATOM 0 H GLN A 27 1.282 -6.693 2.944 1.00 0.00 H new ATOM 0 HA GLN A 27 1.164 -4.613 4.862 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.460 -5.429 3.039 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.592 -4.544 4.547 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.269 -7.238 4.599 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.010 -7.175 4.406 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.770 -7.842 6.350 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.371 -7.079 7.893 1.00 0.00 H new ATOM 381 N LEU A 28 1.710 -3.718 1.730 1.00 0.00 N ATOM 382 CA LEU A 28 1.692 -2.580 0.816 1.00 0.00 C ATOM 383 C LEU A 28 0.331 -1.892 0.830 1.00 0.00 C ATOM 384 O LEU A 28 0.234 -0.693 1.090 1.00 0.00 O ATOM 385 CB LEU A 28 2.032 -3.036 -0.604 1.00 0.00 C ATOM 386 CG LEU A 28 1.623 -2.086 -1.730 1.00 0.00 C ATOM 387 CD1 LEU A 28 2.309 -0.739 -1.567 1.00 0.00 C ATOM 388 CD2 LEU A 28 1.951 -2.693 -3.086 1.00 0.00 C ATOM 0 H LEU A 28 1.871 -4.619 1.279 1.00 0.00 H new ATOM 0 HA LEU A 28 2.443 -1.865 1.151 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.108 -3.197 -0.664 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.555 -4.001 -0.778 1.00 0.00 H new ATOM 0 HG LEU A 28 0.545 -1.931 -1.675 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.006 -0.076 -2.377 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.024 -0.299 -0.612 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.390 -0.876 -1.595 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.653 -2.003 -3.875 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.023 -2.878 -3.152 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.412 -3.633 -3.204 1.00 0.00 H new ATOM 400 N ILE A 29 -0.717 -2.660 0.550 1.00 0.00 N ATOM 401 CA ILE A 29 -2.073 -2.125 0.534 1.00 0.00 C ATOM 402 C ILE A 29 -2.308 -1.188 1.714 1.00 0.00 C ATOM 403 O ILE A 29 -2.744 -0.050 1.539 1.00 0.00 O ATOM 404 CB ILE A 29 -3.123 -3.251 0.569 1.00 0.00 C ATOM 405 CG1 ILE A 29 -2.965 -4.164 -0.649 1.00 0.00 C ATOM 406 CG2 ILE A 29 -4.526 -2.665 0.620 1.00 0.00 C ATOM 407 CD1 ILE A 29 -3.573 -5.535 -0.459 1.00 0.00 C ATOM 0 H ILE A 29 -0.653 -3.654 0.331 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.182 -1.568 -0.396 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.966 -3.846 1.468 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.428 -3.687 -1.513 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.904 -4.274 -0.875 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.257 -3.473 0.644 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.632 -2.053 1.515 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.695 -2.049 -0.263 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.424 -6.128 -1.362 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.094 -6.032 0.385 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.641 -5.436 -0.263 1.00 0.00 H new ATOM 419 N VAL A 30 -2.016 -1.674 2.916 1.00 0.00 N ATOM 420 CA VAL A 30 -2.193 -0.880 4.125 1.00 0.00 C ATOM 421 C VAL A 30 -1.580 0.507 3.967 1.00 0.00 C ATOM 422 O VAL A 30 -2.138 1.502 4.431 1.00 0.00 O ATOM 423 CB VAL A 30 -1.562 -1.571 5.348 1.00 0.00 C ATOM 424 CG1 VAL A 30 -1.700 -0.698 6.586 1.00 0.00 C ATOM 425 CG2 VAL A 30 -2.196 -2.935 5.575 1.00 0.00 C ATOM 0 H VAL A 30 -1.656 -2.614 3.078 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.267 -0.783 4.285 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.500 -1.717 5.152 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.248 -1.203 7.440 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.195 0.253 6.418 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.756 -0.518 6.788 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.738 -3.409 6.443 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.265 -2.815 5.749 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.040 -3.560 4.696 1.00 0.00 H new ATOM 435 N HIS A 31 -0.427 0.566 3.307 1.00 0.00 N ATOM 436 CA HIS A 31 0.263 1.832 3.086 1.00 0.00 C ATOM 437 C HIS A 31 -0.481 2.684 2.061 1.00 0.00 C ATOM 438 O HIS A 31 -0.587 3.901 2.213 1.00 0.00 O ATOM 439 CB HIS A 31 1.695 1.581 2.614 1.00 0.00 C ATOM 440 CG HIS A 31 2.407 2.823 2.173 1.00 0.00 C ATOM 441 ND1 HIS A 31 2.765 3.833 3.041 1.00 0.00 N ATOM 442 CD2 HIS A 31 2.830 3.215 0.949 1.00 0.00 C ATOM 443 CE1 HIS A 31 3.375 4.793 2.369 1.00 0.00 C ATOM 444 NE2 HIS A 31 3.428 4.442 1.097 1.00 0.00 N ATOM 0 H HIS A 31 0.048 -0.247 2.916 1.00 0.00 H new ATOM 0 HA HIS A 31 0.290 2.373 4.032 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.259 1.116 3.423 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.677 0.870 1.788 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.587 3.838 4.045 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.718 2.665 0.027 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.764 5.709 2.788 1.00 0.00 H new ATOM 452 N GLN A 32 -0.993 2.037 1.020 1.00 0.00 N ATOM 453 CA GLN A 32 -1.725 2.736 -0.029 1.00 0.00 C ATOM 454 C GLN A 32 -2.912 3.498 0.551 1.00 0.00 C ATOM 455 O GLN A 32 -3.294 4.552 0.042 1.00 0.00 O ATOM 456 CB GLN A 32 -2.209 1.745 -1.090 1.00 0.00 C ATOM 457 CG GLN A 32 -1.080 1.073 -1.854 1.00 0.00 C ATOM 458 CD GLN A 32 -1.563 0.361 -3.102 1.00 0.00 C ATOM 459 OE1 GLN A 32 -2.366 -0.570 -3.028 1.00 0.00 O ATOM 460 NE2 GLN A 32 -1.076 0.796 -4.258 1.00 0.00 N ATOM 0 H GLN A 32 -0.915 1.030 0.880 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.048 3.453 -0.494 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.818 0.979 -0.609 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.854 2.268 -1.796 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.338 1.822 -2.132 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.581 0.356 -1.202 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.413 1.571 -4.273 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.365 0.356 -5.131 1.00 0.00 H new ATOM 469 N ARG A 33 -3.492 2.958 1.617 1.00 0.00 N ATOM 470 CA ARG A 33 -4.637 3.586 2.265 1.00 0.00 C ATOM 471 C ARG A 33 -4.339 5.045 2.601 1.00 0.00 C ATOM 472 O ARG A 33 -5.200 5.914 2.463 1.00 0.00 O ATOM 473 CB ARG A 33 -5.011 2.825 3.539 1.00 0.00 C ATOM 474 CG ARG A 33 -5.298 1.351 3.305 1.00 0.00 C ATOM 475 CD ARG A 33 -6.200 0.781 4.389 1.00 0.00 C ATOM 476 NE ARG A 33 -7.608 1.080 4.142 1.00 0.00 N ATOM 477 CZ ARG A 33 -8.611 0.410 4.700 1.00 0.00 C ATOM 478 NH1 ARG A 33 -8.361 -0.592 5.531 1.00 0.00 N ATOM 479 NH2 ARG A 33 -9.866 0.742 4.426 1.00 0.00 N ATOM 0 H ARG A 33 -3.188 2.086 2.051 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.477 3.554 1.571 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.199 2.918 4.260 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.889 3.291 3.986 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.770 1.221 2.331 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.360 0.796 3.281 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.063 -0.299 4.444 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -5.907 1.189 5.356 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.834 1.845 3.506 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.397 -0.850 5.743 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.132 -1.105 5.958 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -10.062 1.512 3.787 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.635 0.227 4.855 1.00 0.00 H new ATOM 493 N THR A 34 -3.112 5.306 3.042 1.00 0.00 N ATOM 494 CA THR A 34 -2.701 6.658 3.399 1.00 0.00 C ATOM 495 C THR A 34 -2.688 7.570 2.177 1.00 0.00 C ATOM 496 O THR A 34 -3.054 8.742 2.261 1.00 0.00 O ATOM 497 CB THR A 34 -1.303 6.667 4.046 1.00 0.00 C ATOM 498 OG1 THR A 34 -0.309 6.338 3.070 1.00 0.00 O ATOM 499 CG2 THR A 34 -1.234 5.679 5.200 1.00 0.00 C ATOM 0 H THR A 34 -2.386 4.599 3.160 1.00 0.00 H new ATOM 0 HA THR A 34 -3.430 7.030 4.119 1.00 0.00 H new ATOM 0 HB THR A 34 -1.113 7.668 4.434 1.00 0.00 H new ATOM 0 HG1 THR A 34 -0.420 5.405 2.792 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.237 5.703 5.641 1.00 0.00 H new ATOM 0 HG22 THR A 34 -1.972 5.950 5.955 1.00 0.00 H new ATOM 0 HG23 THR A 34 -1.443 4.675 4.832 1.00 0.00 H new ATOM 507 N HIS A 35 -2.266 7.023 1.041 1.00 0.00 N ATOM 508 CA HIS A 35 -2.207 7.788 -0.200 1.00 0.00 C ATOM 509 C HIS A 35 -3.608 8.163 -0.673 1.00 0.00 C ATOM 510 O HIS A 35 -3.837 9.277 -1.144 1.00 0.00 O ATOM 511 CB HIS A 35 -1.487 6.986 -1.284 1.00 0.00 C ATOM 512 CG HIS A 35 -0.004 7.194 -1.298 1.00 0.00 C ATOM 513 ND1 HIS A 35 0.589 8.360 -1.733 1.00 0.00 N ATOM 514 CD2 HIS A 35 1.008 6.376 -0.924 1.00 0.00 C ATOM 515 CE1 HIS A 35 1.901 8.250 -1.628 1.00 0.00 C ATOM 516 NE2 HIS A 35 2.181 7.056 -1.139 1.00 0.00 N ATOM 0 H HIS A 35 -1.960 6.054 0.954 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.650 8.705 -0.007 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.695 5.926 -1.139 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.893 7.260 -2.258 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.092 9.180 -2.082 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.911 5.375 -0.530 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.622 9.008 -1.896 1.00 0.00 H new ATOM 524 N SER A 36 -4.542 7.225 -0.546 1.00 0.00 N ATOM 525 CA SER A 36 -5.919 7.456 -0.965 1.00 0.00 C ATOM 526 C SER A 36 -6.541 8.606 -0.179 1.00 0.00 C ATOM 527 O SER A 36 -6.958 8.436 0.966 1.00 0.00 O ATOM 528 CB SER A 36 -6.751 6.186 -0.777 1.00 0.00 C ATOM 529 OG SER A 36 -7.807 6.123 -1.720 1.00 0.00 O ATOM 0 H SER A 36 -4.370 6.298 -0.156 1.00 0.00 H new ATOM 0 HA SER A 36 -5.911 7.724 -2.022 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.112 5.310 -0.884 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.160 6.162 0.233 1.00 0.00 H new ATOM 0 HG SER A 36 -8.322 5.301 -1.580 1.00 0.00 H new ATOM 535 N GLY A 37 -6.600 9.778 -0.804 1.00 0.00 N ATOM 536 CA GLY A 37 -7.172 10.940 -0.148 1.00 0.00 C ATOM 537 C GLY A 37 -8.567 11.258 -0.647 1.00 0.00 C ATOM 538 O GLY A 37 -8.761 12.213 -1.399 1.00 0.00 O ATOM 0 H GLY A 37 -6.262 9.944 -1.752 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.205 10.767 0.928 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.525 11.802 -0.313 1.00 0.00 H new ATOM 542 N GLU A 38 -9.541 10.456 -0.229 1.00 0.00 N ATOM 543 CA GLU A 38 -10.925 10.656 -0.642 1.00 0.00 C ATOM 544 C GLU A 38 -11.646 11.601 0.316 1.00 0.00 C ATOM 545 O GLU A 38 -12.448 11.170 1.144 1.00 0.00 O ATOM 546 CB GLU A 38 -11.662 9.316 -0.704 1.00 0.00 C ATOM 547 CG GLU A 38 -12.919 9.352 -1.556 1.00 0.00 C ATOM 548 CD GLU A 38 -13.946 8.323 -1.125 1.00 0.00 C ATOM 549 OE1 GLU A 38 -13.932 7.931 0.061 1.00 0.00 O ATOM 550 OE2 GLU A 38 -14.763 7.909 -1.974 1.00 0.00 O ATOM 0 H GLU A 38 -9.397 9.662 0.395 1.00 0.00 H new ATOM 0 HA GLU A 38 -10.920 11.105 -1.635 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -10.987 8.557 -1.100 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -11.928 9.010 0.308 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -13.362 10.347 -1.502 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -12.652 9.179 -2.598 1.00 0.00 H new ATOM 557 N SER A 39 -11.354 12.892 0.195 1.00 0.00 N ATOM 558 CA SER A 39 -11.971 13.898 1.052 1.00 0.00 C ATOM 559 C SER A 39 -12.847 14.844 0.236 1.00 0.00 C ATOM 560 O SER A 39 -12.434 15.951 -0.106 1.00 0.00 O ATOM 561 CB SER A 39 -10.896 14.694 1.795 1.00 0.00 C ATOM 562 OG SER A 39 -10.420 13.980 2.923 1.00 0.00 O ATOM 0 H SER A 39 -10.695 13.266 -0.488 1.00 0.00 H new ATOM 0 HA SER A 39 -12.600 13.384 1.779 1.00 0.00 H new ATOM 0 HB2 SER A 39 -10.067 14.909 1.121 1.00 0.00 H new ATOM 0 HB3 SER A 39 -11.304 15.653 2.114 1.00 0.00 H new ATOM 0 HG SER A 39 -9.733 14.509 3.379 1.00 0.00 H new ATOM 568 N GLY A 40 -14.061 14.397 -0.073 1.00 0.00 N ATOM 569 CA GLY A 40 -14.977 15.215 -0.846 1.00 0.00 C ATOM 570 C GLY A 40 -14.482 15.464 -2.257 1.00 0.00 C ATOM 571 O GLY A 40 -13.301 15.297 -2.562 1.00 0.00 O ATOM 0 H GLY A 40 -14.426 13.484 0.198 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -15.950 14.726 -0.887 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -15.121 16.170 -0.341 1.00 0.00 H new ATOM 575 N PRO A 41 -15.399 15.872 -3.147 1.00 0.00 N ATOM 576 CA PRO A 41 -15.073 16.152 -4.548 1.00 0.00 C ATOM 577 C PRO A 41 -14.220 17.406 -4.705 1.00 0.00 C ATOM 578 O PRO A 41 -13.623 17.635 -5.757 1.00 0.00 O ATOM 579 CB PRO A 41 -16.444 16.353 -5.198 1.00 0.00 C ATOM 580 CG PRO A 41 -17.331 16.792 -4.084 1.00 0.00 C ATOM 581 CD PRO A 41 -16.825 16.092 -2.853 1.00 0.00 C ATOM 0 HA PRO A 41 -14.486 15.351 -4.998 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -16.401 17.102 -5.989 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -16.806 15.431 -5.652 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -17.296 17.874 -3.960 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -18.369 16.528 -4.284 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -16.962 16.701 -1.960 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -17.349 15.152 -2.681 1.00 0.00 H new ATOM 589 N SER A 42 -14.166 18.215 -3.652 1.00 0.00 N ATOM 590 CA SER A 42 -13.388 19.448 -3.675 1.00 0.00 C ATOM 591 C SER A 42 -13.198 19.998 -2.264 1.00 0.00 C ATOM 592 O SER A 42 -13.937 19.645 -1.345 1.00 0.00 O ATOM 593 CB SER A 42 -14.076 20.495 -4.553 1.00 0.00 C ATOM 594 OG SER A 42 -15.223 21.024 -3.912 1.00 0.00 O ATOM 0 H SER A 42 -14.652 18.039 -2.772 1.00 0.00 H new ATOM 0 HA SER A 42 -12.407 19.221 -4.093 1.00 0.00 H new ATOM 0 HB2 SER A 42 -13.377 21.301 -4.778 1.00 0.00 H new ATOM 0 HB3 SER A 42 -14.362 20.046 -5.504 1.00 0.00 H new ATOM 0 HG SER A 42 -15.644 21.692 -4.493 1.00 0.00 H new ATOM 600 N SER A 43 -12.203 20.863 -2.101 1.00 0.00 N ATOM 601 CA SER A 43 -11.913 21.459 -0.802 1.00 0.00 C ATOM 602 C SER A 43 -11.894 22.982 -0.895 1.00 0.00 C ATOM 603 O SER A 43 -10.998 23.567 -1.503 1.00 0.00 O ATOM 604 CB SER A 43 -10.569 20.952 -0.274 1.00 0.00 C ATOM 605 OG SER A 43 -10.704 19.672 0.318 1.00 0.00 O ATOM 0 H SER A 43 -11.584 21.167 -2.852 1.00 0.00 H new ATOM 0 HA SER A 43 -12.702 21.165 -0.110 1.00 0.00 H new ATOM 0 HB2 SER A 43 -9.849 20.904 -1.091 1.00 0.00 H new ATOM 0 HB3 SER A 43 -10.174 21.655 0.459 1.00 0.00 H new ATOM 0 HG SER A 43 -9.831 19.370 0.646 1.00 0.00 H new ATOM 611 N GLY A 44 -12.891 23.618 -0.287 1.00 0.00 N ATOM 612 CA GLY A 44 -12.971 25.067 -0.313 1.00 0.00 C ATOM 613 C GLY A 44 -14.391 25.571 -0.153 1.00 0.00 C ATOM 614 O GLY A 44 -15.077 25.147 0.776 1.00 0.00 O ATOM 0 H GLY A 44 -13.644 23.156 0.223 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -12.351 25.477 0.485 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -12.562 25.434 -1.255 1.00 0.00 H new TER 618 GLY A 44 HETATM 619 ZN ZN A 201 3.499 5.135 -1.167 1.00 0.00 ZN