USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=16 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 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -141:sc= -0.311 (180deg=-1.9!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -52:sc= 0.041 USER MOD Single : A 20 LYS NZ :NH3+ -134:sc= 0.668 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -2.67! K(o=-2.7!,f=-0.77) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 THR OG1 : rot -80:sc= 1.14 USER MOD Single : A 35 HIS : no HE2:sc= -1.38 K(o=-1.4,f=-2.3) USER MOD Single : A 36 SER OG : rot -21:sc= 1.17 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 28.837 10.072 -11.145 1.00 0.00 N ATOM 2 CA GLY A 1 27.433 9.774 -10.932 1.00 0.00 C ATOM 3 C GLY A 1 26.849 10.538 -9.760 1.00 0.00 C ATOM 4 O GLY A 1 26.398 9.939 -8.783 1.00 0.00 O ATOM 0 H1 GLY A 1 29.189 9.525 -11.957 1.00 0.00 H new ATOM 0 H2 GLY A 1 28.951 11.088 -11.336 1.00 0.00 H new ATOM 0 H3 GLY A 1 29.379 9.817 -10.295 1.00 0.00 H new ATOM 0 HA2 GLY A 1 26.872 10.016 -11.835 1.00 0.00 H new ATOM 0 HA3 GLY A 1 27.314 8.704 -10.760 1.00 0.00 H new ATOM 8 N SER A 2 26.858 11.863 -9.856 1.00 0.00 N ATOM 9 CA SER A 2 26.331 12.710 -8.793 1.00 0.00 C ATOM 10 C SER A 2 24.824 12.898 -8.945 1.00 0.00 C ATOM 11 O SER A 2 24.066 12.724 -7.990 1.00 0.00 O ATOM 12 CB SER A 2 27.029 14.072 -8.802 1.00 0.00 C ATOM 13 OG SER A 2 28.268 14.014 -8.117 1.00 0.00 O ATOM 0 H SER A 2 27.225 12.374 -10.659 1.00 0.00 H new ATOM 0 HA SER A 2 26.525 12.217 -7.840 1.00 0.00 H new ATOM 0 HB2 SER A 2 27.193 14.393 -9.831 1.00 0.00 H new ATOM 0 HB3 SER A 2 26.386 14.817 -8.334 1.00 0.00 H new ATOM 0 HG SER A 2 28.695 14.896 -8.138 1.00 0.00 H new ATOM 19 N SER A 3 24.397 13.253 -10.153 1.00 0.00 N ATOM 20 CA SER A 3 22.982 13.468 -10.430 1.00 0.00 C ATOM 21 C SER A 3 22.191 12.176 -10.251 1.00 0.00 C ATOM 22 O SER A 3 22.381 11.211 -10.990 1.00 0.00 O ATOM 23 CB SER A 3 22.795 14.001 -11.852 1.00 0.00 C ATOM 24 OG SER A 3 21.434 13.948 -12.242 1.00 0.00 O ATOM 0 H SER A 3 25.011 13.398 -10.955 1.00 0.00 H new ATOM 0 HA SER A 3 22.606 14.205 -9.721 1.00 0.00 H new ATOM 0 HB2 SER A 3 23.153 15.029 -11.908 1.00 0.00 H new ATOM 0 HB3 SER A 3 23.398 13.415 -12.545 1.00 0.00 H new ATOM 0 HG SER A 3 21.341 14.295 -13.154 1.00 0.00 H new ATOM 30 N GLY A 4 21.301 12.166 -9.263 1.00 0.00 N ATOM 31 CA GLY A 4 20.494 10.989 -9.004 1.00 0.00 C ATOM 32 C GLY A 4 21.256 9.918 -8.248 1.00 0.00 C ATOM 33 O GLY A 4 22.277 9.421 -8.723 1.00 0.00 O ATOM 0 H GLY A 4 21.125 12.952 -8.638 1.00 0.00 H new ATOM 0 HA2 GLY A 4 19.612 11.276 -8.431 1.00 0.00 H new ATOM 0 HA3 GLY A 4 20.140 10.579 -9.950 1.00 0.00 H new ATOM 37 N SER A 5 20.760 9.563 -7.067 1.00 0.00 N ATOM 38 CA SER A 5 21.405 8.549 -6.241 1.00 0.00 C ATOM 39 C SER A 5 20.400 7.489 -5.800 1.00 0.00 C ATOM 40 O SER A 5 20.403 7.057 -4.647 1.00 0.00 O ATOM 41 CB SER A 5 22.053 9.195 -5.015 1.00 0.00 C ATOM 42 OG SER A 5 23.375 9.616 -5.300 1.00 0.00 O ATOM 0 H SER A 5 19.914 9.962 -6.661 1.00 0.00 H new ATOM 0 HA SER A 5 22.178 8.066 -6.839 1.00 0.00 H new ATOM 0 HB2 SER A 5 21.457 10.049 -4.693 1.00 0.00 H new ATOM 0 HB3 SER A 5 22.064 8.484 -4.189 1.00 0.00 H new ATOM 0 HG SER A 5 23.767 10.027 -4.501 1.00 0.00 H new ATOM 48 N SER A 6 19.541 7.074 -6.726 1.00 0.00 N ATOM 49 CA SER A 6 18.528 6.068 -6.433 1.00 0.00 C ATOM 50 C SER A 6 19.169 4.703 -6.202 1.00 0.00 C ATOM 51 O SER A 6 20.371 4.528 -6.396 1.00 0.00 O ATOM 52 CB SER A 6 17.518 5.982 -7.579 1.00 0.00 C ATOM 53 OG SER A 6 16.510 6.969 -7.446 1.00 0.00 O ATOM 0 H SER A 6 19.527 7.419 -7.686 1.00 0.00 H new ATOM 0 HA SER A 6 18.009 6.365 -5.522 1.00 0.00 H new ATOM 0 HB2 SER A 6 18.032 6.109 -8.531 1.00 0.00 H new ATOM 0 HB3 SER A 6 17.062 4.992 -7.593 1.00 0.00 H new ATOM 0 HG SER A 6 15.878 6.894 -8.191 1.00 0.00 H new ATOM 59 N GLY A 7 18.355 3.737 -5.786 1.00 0.00 N ATOM 60 CA GLY A 7 18.859 2.399 -5.534 1.00 0.00 C ATOM 61 C GLY A 7 17.891 1.322 -5.980 1.00 0.00 C ATOM 62 O GLY A 7 17.065 1.545 -6.866 1.00 0.00 O ATOM 0 H GLY A 7 17.356 3.857 -5.619 1.00 0.00 H new ATOM 0 HA2 GLY A 7 19.808 2.268 -6.053 1.00 0.00 H new ATOM 0 HA3 GLY A 7 19.060 2.284 -4.469 1.00 0.00 H new ATOM 66 N THR A 8 17.992 0.147 -5.366 1.00 0.00 N ATOM 67 CA THR A 8 17.121 -0.971 -5.706 1.00 0.00 C ATOM 68 C THR A 8 16.474 -1.563 -4.459 1.00 0.00 C ATOM 69 O THR A 8 17.163 -1.952 -3.516 1.00 0.00 O ATOM 70 CB THR A 8 17.892 -2.080 -6.446 1.00 0.00 C ATOM 71 OG1 THR A 8 16.986 -3.097 -6.887 1.00 0.00 O ATOM 72 CG2 THR A 8 18.953 -2.694 -5.546 1.00 0.00 C ATOM 0 H THR A 8 18.669 -0.055 -4.630 1.00 0.00 H new ATOM 0 HA THR A 8 16.345 -0.578 -6.363 1.00 0.00 H new ATOM 0 HB THR A 8 18.385 -1.634 -7.310 1.00 0.00 H new ATOM 0 HG1 THR A 8 17.484 -3.797 -7.358 1.00 0.00 H new ATOM 0 HG21 THR A 8 19.484 -3.475 -6.090 1.00 0.00 H new ATOM 0 HG22 THR A 8 19.658 -1.923 -5.237 1.00 0.00 H new ATOM 0 HG23 THR A 8 18.478 -3.125 -4.665 1.00 0.00 H new ATOM 80 N ARG A 9 15.147 -1.630 -4.461 1.00 0.00 N ATOM 81 CA ARG A 9 14.407 -2.174 -3.329 1.00 0.00 C ATOM 82 C ARG A 9 14.380 -3.699 -3.380 1.00 0.00 C ATOM 83 O ARG A 9 14.008 -4.289 -4.394 1.00 0.00 O ATOM 84 CB ARG A 9 12.978 -1.629 -3.316 1.00 0.00 C ATOM 85 CG ARG A 9 12.865 -0.232 -2.727 1.00 0.00 C ATOM 86 CD ARG A 9 13.387 0.822 -3.690 1.00 0.00 C ATOM 87 NE ARG A 9 13.704 2.076 -3.010 1.00 0.00 N ATOM 88 CZ ARG A 9 13.732 3.256 -3.620 1.00 0.00 C ATOM 89 NH1 ARG A 9 13.464 3.343 -4.915 1.00 0.00 N ATOM 90 NH2 ARG A 9 14.029 4.351 -2.933 1.00 0.00 N ATOM 0 H ARG A 9 14.562 -1.314 -5.234 1.00 0.00 H new ATOM 0 HA ARG A 9 14.914 -1.866 -2.415 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.593 -1.616 -4.336 1.00 0.00 H new ATOM 0 HB3 ARG A 9 12.344 -2.307 -2.745 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.823 -0.021 -2.485 1.00 0.00 H new ATOM 0 HG3 ARG A 9 13.426 -0.183 -1.793 1.00 0.00 H new ATOM 0 HD2 ARG A 9 14.279 0.446 -4.191 1.00 0.00 H new ATOM 0 HD3 ARG A 9 12.642 1.007 -4.463 1.00 0.00 H new ATOM 0 HE ARG A 9 13.915 2.044 -2.013 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.235 2.503 -5.446 1.00 0.00 H new ATOM 0 HH12 ARG A 9 13.486 4.250 -5.381 1.00 0.00 H new ATOM 0 HH21 ARG A 9 14.236 4.287 -1.936 1.00 0.00 H new ATOM 0 HH22 ARG A 9 14.050 5.257 -3.401 1.00 0.00 H new ATOM 104 N GLU A 10 14.779 -4.330 -2.280 1.00 0.00 N ATOM 105 CA GLU A 10 14.801 -5.786 -2.201 1.00 0.00 C ATOM 106 C GLU A 10 13.437 -6.330 -1.789 1.00 0.00 C ATOM 107 O GLU A 10 13.340 -7.230 -0.954 1.00 0.00 O ATOM 108 CB GLU A 10 15.869 -6.248 -1.207 1.00 0.00 C ATOM 109 CG GLU A 10 16.370 -7.659 -1.465 1.00 0.00 C ATOM 110 CD GLU A 10 17.778 -7.881 -0.948 1.00 0.00 C ATOM 111 OE1 GLU A 10 18.690 -7.139 -1.369 1.00 0.00 O ATOM 112 OE2 GLU A 10 17.968 -8.799 -0.122 1.00 0.00 O ATOM 0 H GLU A 10 15.091 -3.856 -1.432 1.00 0.00 H new ATOM 0 HA GLU A 10 15.043 -6.174 -3.190 1.00 0.00 H new ATOM 0 HB2 GLU A 10 16.713 -5.559 -1.247 1.00 0.00 H new ATOM 0 HB3 GLU A 10 15.461 -6.195 -0.198 1.00 0.00 H new ATOM 0 HG2 GLU A 10 15.696 -8.372 -0.991 1.00 0.00 H new ATOM 0 HG3 GLU A 10 16.344 -7.860 -2.536 1.00 0.00 H new ATOM 119 N LYS A 11 12.383 -5.777 -2.379 1.00 0.00 N ATOM 120 CA LYS A 11 11.022 -6.205 -2.075 1.00 0.00 C ATOM 121 C LYS A 11 10.184 -6.297 -3.346 1.00 0.00 C ATOM 122 O LYS A 11 10.267 -5.451 -4.236 1.00 0.00 O ATOM 123 CB LYS A 11 10.368 -5.234 -1.090 1.00 0.00 C ATOM 124 CG LYS A 11 10.539 -5.636 0.365 1.00 0.00 C ATOM 125 CD LYS A 11 10.489 -4.429 1.287 1.00 0.00 C ATOM 126 CE LYS A 11 11.815 -3.684 1.302 1.00 0.00 C ATOM 127 NZ LYS A 11 11.697 -2.353 1.959 1.00 0.00 N ATOM 0 H LYS A 11 12.445 -5.031 -3.071 1.00 0.00 H new ATOM 0 HA LYS A 11 11.072 -7.195 -1.621 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.792 -4.241 -1.236 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.304 -5.162 -1.316 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.755 -6.340 0.643 1.00 0.00 H new ATOM 0 HG3 LYS A 11 11.491 -6.152 0.491 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.696 -3.755 0.963 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.240 -4.752 2.298 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.561 -4.282 1.825 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.170 -3.554 0.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.272 -1.658 1.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.702 -2.051 1.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.035 -2.419 2.940 1.00 0.00 H new ATOM 141 N PRO A 12 9.356 -7.349 -3.435 1.00 0.00 N ATOM 142 CA PRO A 12 8.485 -7.575 -4.592 1.00 0.00 C ATOM 143 C PRO A 12 7.356 -6.554 -4.677 1.00 0.00 C ATOM 144 O PRO A 12 7.043 -6.048 -5.755 1.00 0.00 O ATOM 145 CB PRO A 12 7.922 -8.976 -4.343 1.00 0.00 C ATOM 146 CG PRO A 12 7.988 -9.154 -2.866 1.00 0.00 C ATOM 147 CD PRO A 12 9.205 -8.397 -2.412 1.00 0.00 C ATOM 0 HA PRO A 12 9.025 -7.479 -5.534 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.898 -9.061 -4.707 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.508 -9.736 -4.860 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.088 -8.770 -2.386 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.064 -10.209 -2.603 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.066 -7.971 -1.418 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.083 -9.040 -2.363 1.00 0.00 H new ATOM 155 N TYR A 13 6.748 -6.255 -3.534 1.00 0.00 N ATOM 156 CA TYR A 13 5.652 -5.295 -3.480 1.00 0.00 C ATOM 157 C TYR A 13 6.182 -3.867 -3.395 1.00 0.00 C ATOM 158 O TYR A 13 6.974 -3.539 -2.512 1.00 0.00 O ATOM 159 CB TYR A 13 4.749 -5.588 -2.280 1.00 0.00 C ATOM 160 CG TYR A 13 4.122 -6.963 -2.315 1.00 0.00 C ATOM 161 CD1 TYR A 13 2.991 -7.214 -3.082 1.00 0.00 C ATOM 162 CD2 TYR A 13 4.662 -8.013 -1.583 1.00 0.00 C ATOM 163 CE1 TYR A 13 2.414 -8.468 -3.116 1.00 0.00 C ATOM 164 CE2 TYR A 13 4.093 -9.272 -1.612 1.00 0.00 C ATOM 165 CZ TYR A 13 2.969 -9.494 -2.380 1.00 0.00 C ATOM 166 OH TYR A 13 2.399 -10.746 -2.413 1.00 0.00 O ATOM 0 H TYR A 13 6.996 -6.664 -2.633 1.00 0.00 H new ATOM 0 HA TYR A 13 5.071 -5.393 -4.397 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.332 -5.487 -1.364 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.959 -4.838 -2.239 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.555 -6.414 -3.662 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.542 -7.842 -0.981 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.533 -8.644 -3.715 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.526 -10.077 -1.037 1.00 0.00 H new ATOM 0 HH TYR A 13 2.912 -11.354 -1.841 1.00 0.00 H new ATOM 176 N GLU A 14 5.738 -3.022 -4.321 1.00 0.00 N ATOM 177 CA GLU A 14 6.168 -1.629 -4.351 1.00 0.00 C ATOM 178 C GLU A 14 4.977 -0.697 -4.558 1.00 0.00 C ATOM 179 O GLU A 14 4.051 -1.011 -5.305 1.00 0.00 O ATOM 180 CB GLU A 14 7.197 -1.414 -5.463 1.00 0.00 C ATOM 181 CG GLU A 14 8.637 -1.511 -4.987 1.00 0.00 C ATOM 182 CD GLU A 14 9.568 -2.056 -6.052 1.00 0.00 C ATOM 183 OE1 GLU A 14 9.719 -1.396 -7.101 1.00 0.00 O ATOM 184 OE2 GLU A 14 10.145 -3.143 -5.837 1.00 0.00 O ATOM 0 H GLU A 14 5.082 -3.278 -5.059 1.00 0.00 H new ATOM 0 HA GLU A 14 6.628 -1.396 -3.390 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.032 -2.153 -6.247 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.036 -0.433 -5.910 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.981 -0.524 -4.680 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.682 -2.153 -4.107 1.00 0.00 H new ATOM 191 N CYS A 15 5.009 0.451 -3.889 1.00 0.00 N ATOM 192 CA CYS A 15 3.934 1.429 -3.997 1.00 0.00 C ATOM 193 C CYS A 15 3.934 2.088 -5.373 1.00 0.00 C ATOM 194 O CYS A 15 4.943 2.643 -5.807 1.00 0.00 O ATOM 195 CB CYS A 15 4.075 2.495 -2.909 1.00 0.00 C ATOM 196 SG CYS A 15 2.669 3.649 -2.811 1.00 0.00 S ATOM 0 H CYS A 15 5.768 0.726 -3.266 1.00 0.00 H new ATOM 0 HA CYS A 15 2.987 0.906 -3.864 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.193 2.001 -1.945 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.987 3.065 -3.089 1.00 0.00 H new ATOM 201 N SER A 16 2.795 2.022 -6.055 1.00 0.00 N ATOM 202 CA SER A 16 2.663 2.608 -7.383 1.00 0.00 C ATOM 203 C SER A 16 2.393 4.107 -7.291 1.00 0.00 C ATOM 204 O SER A 16 1.939 4.726 -8.253 1.00 0.00 O ATOM 205 CB SER A 16 1.537 1.922 -8.158 1.00 0.00 C ATOM 206 OG SER A 16 1.718 2.067 -9.556 1.00 0.00 O ATOM 0 H SER A 16 1.950 1.568 -5.709 1.00 0.00 H new ATOM 0 HA SER A 16 3.603 2.457 -7.914 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.506 0.863 -7.900 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.578 2.349 -7.866 1.00 0.00 H new ATOM 0 HG SER A 16 1.857 3.013 -9.772 1.00 0.00 H new ATOM 212 N GLU A 17 2.674 4.682 -6.126 1.00 0.00 N ATOM 213 CA GLU A 17 2.460 6.108 -5.908 1.00 0.00 C ATOM 214 C GLU A 17 3.782 6.822 -5.637 1.00 0.00 C ATOM 215 O GLU A 17 4.099 7.827 -6.272 1.00 0.00 O ATOM 216 CB GLU A 17 1.500 6.329 -4.738 1.00 0.00 C ATOM 217 CG GLU A 17 0.228 5.502 -4.829 1.00 0.00 C ATOM 218 CD GLU A 17 -0.963 6.189 -4.191 1.00 0.00 C ATOM 219 OE1 GLU A 17 -1.004 7.438 -4.206 1.00 0.00 O ATOM 220 OE2 GLU A 17 -1.852 5.480 -3.676 1.00 0.00 O ATOM 0 H GLU A 17 3.050 4.183 -5.320 1.00 0.00 H new ATOM 0 HA GLU A 17 2.020 6.526 -6.814 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.014 6.089 -3.807 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.234 7.385 -4.692 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.006 5.298 -5.877 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.390 4.539 -4.344 1.00 0.00 H new ATOM 227 N CYS A 18 4.548 6.294 -4.689 1.00 0.00 N ATOM 228 CA CYS A 18 5.835 6.879 -4.331 1.00 0.00 C ATOM 229 C CYS A 18 6.982 5.954 -4.728 1.00 0.00 C ATOM 230 O CYS A 18 8.010 6.404 -5.233 1.00 0.00 O ATOM 231 CB CYS A 18 5.890 7.162 -2.829 1.00 0.00 C ATOM 232 SG CYS A 18 5.638 5.691 -1.785 1.00 0.00 S ATOM 0 H CYS A 18 4.300 5.462 -4.154 1.00 0.00 H new ATOM 0 HA CYS A 18 5.943 7.817 -4.875 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.857 7.603 -2.589 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.131 7.904 -2.582 1.00 0.00 H new ATOM 237 N GLY A 19 6.798 4.658 -4.495 1.00 0.00 N ATOM 238 CA GLY A 19 7.824 3.690 -4.833 1.00 0.00 C ATOM 239 C GLY A 19 8.234 2.840 -3.647 1.00 0.00 C ATOM 240 O GLY A 19 9.196 2.076 -3.724 1.00 0.00 O ATOM 0 H GLY A 19 5.956 4.261 -4.078 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.460 3.043 -5.631 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.698 4.213 -5.221 1.00 0.00 H new ATOM 244 N LYS A 20 7.503 2.973 -2.545 1.00 0.00 N ATOM 245 CA LYS A 20 7.795 2.212 -1.337 1.00 0.00 C ATOM 246 C LYS A 20 7.994 0.735 -1.658 1.00 0.00 C ATOM 247 O LYS A 20 7.852 0.315 -2.807 1.00 0.00 O ATOM 248 CB LYS A 20 6.662 2.376 -0.320 1.00 0.00 C ATOM 249 CG LYS A 20 7.085 2.097 1.112 1.00 0.00 C ATOM 250 CD LYS A 20 6.275 2.917 2.102 1.00 0.00 C ATOM 251 CE LYS A 20 6.846 2.815 3.508 1.00 0.00 C ATOM 252 NZ LYS A 20 6.641 1.460 4.092 1.00 0.00 N ATOM 0 H LYS A 20 6.704 3.601 -2.464 1.00 0.00 H new ATOM 0 HA LYS A 20 8.719 2.600 -0.909 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.272 3.392 -0.383 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.846 1.704 -0.586 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.961 1.036 1.329 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.144 2.324 1.230 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.263 3.961 1.788 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.241 2.572 2.102 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.912 3.043 3.485 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.374 3.561 4.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.287 1.552 5.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.948 0.937 3.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.544 0.945 4.099 1.00 0.00 H new ATOM 266 N ALA A 21 8.321 -0.050 -0.637 1.00 0.00 N ATOM 267 CA ALA A 21 8.535 -1.481 -0.811 1.00 0.00 C ATOM 268 C ALA A 21 7.985 -2.267 0.374 1.00 0.00 C ATOM 269 O ALA A 21 7.957 -1.772 1.501 1.00 0.00 O ATOM 270 CB ALA A 21 10.016 -1.774 -0.999 1.00 0.00 C ATOM 0 H ALA A 21 8.444 0.281 0.320 1.00 0.00 H new ATOM 0 HA ALA A 21 7.997 -1.797 -1.704 1.00 0.00 H new ATOM 0 HB1 ALA A 21 10.161 -2.847 -1.128 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.381 -1.250 -1.882 1.00 0.00 H new ATOM 0 HB3 ALA A 21 10.568 -1.436 -0.122 1.00 0.00 H new ATOM 276 N PHE A 22 7.546 -3.494 0.112 1.00 0.00 N ATOM 277 CA PHE A 22 6.994 -4.348 1.157 1.00 0.00 C ATOM 278 C PHE A 22 7.296 -5.817 0.876 1.00 0.00 C ATOM 279 O PHE A 22 7.686 -6.179 -0.234 1.00 0.00 O ATOM 280 CB PHE A 22 5.482 -4.139 1.270 1.00 0.00 C ATOM 281 CG PHE A 22 5.093 -2.717 1.554 1.00 0.00 C ATOM 282 CD1 PHE A 22 5.030 -1.785 0.531 1.00 0.00 C ATOM 283 CD2 PHE A 22 4.791 -2.311 2.844 1.00 0.00 C ATOM 284 CE1 PHE A 22 4.671 -0.475 0.788 1.00 0.00 C ATOM 285 CE2 PHE A 22 4.431 -1.003 3.107 1.00 0.00 C ATOM 286 CZ PHE A 22 4.373 -0.083 2.078 1.00 0.00 C ATOM 0 H PHE A 22 7.562 -3.919 -0.815 1.00 0.00 H new ATOM 0 HA PHE A 22 7.464 -4.073 2.101 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.009 -4.458 0.341 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.093 -4.779 2.062 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.264 -2.085 -0.480 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.838 -3.025 3.653 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.624 0.241 -0.019 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.195 -0.700 4.116 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.095 0.941 2.282 1.00 0.00 H new ATOM 296 N ILE A 23 7.115 -6.657 1.889 1.00 0.00 N ATOM 297 CA ILE A 23 7.367 -8.086 1.751 1.00 0.00 C ATOM 298 C ILE A 23 6.094 -8.835 1.374 1.00 0.00 C ATOM 299 O ILE A 23 6.131 -9.788 0.596 1.00 0.00 O ATOM 300 CB ILE A 23 7.936 -8.685 3.051 1.00 0.00 C ATOM 301 CG1 ILE A 23 9.200 -7.933 3.474 1.00 0.00 C ATOM 302 CG2 ILE A 23 8.231 -10.166 2.867 1.00 0.00 C ATOM 303 CD1 ILE A 23 8.927 -6.754 4.382 1.00 0.00 C ATOM 0 H ILE A 23 6.795 -6.373 2.815 1.00 0.00 H new ATOM 0 HA ILE A 23 8.102 -8.201 0.955 1.00 0.00 H new ATOM 0 HB ILE A 23 7.191 -8.578 3.840 1.00 0.00 H new ATOM 0 HG12 ILE A 23 9.871 -8.625 3.982 1.00 0.00 H new ATOM 0 HG13 ILE A 23 9.720 -7.582 2.582 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.632 -10.575 3.794 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.312 -10.691 2.607 1.00 0.00 H new ATOM 0 HG23 ILE A 23 8.961 -10.295 2.068 1.00 0.00 H new ATOM 0 HD11 ILE A 23 9.868 -6.269 4.641 1.00 0.00 H new ATOM 0 HD12 ILE A 23 8.281 -6.042 3.869 1.00 0.00 H new ATOM 0 HD13 ILE A 23 8.435 -7.101 5.291 1.00 0.00 H new ATOM 315 N ARG A 24 4.969 -8.397 1.929 1.00 0.00 N ATOM 316 CA ARG A 24 3.684 -9.026 1.651 1.00 0.00 C ATOM 317 C ARG A 24 2.684 -8.005 1.115 1.00 0.00 C ATOM 318 O ARG A 24 2.589 -6.889 1.624 1.00 0.00 O ATOM 319 CB ARG A 24 3.129 -9.684 2.915 1.00 0.00 C ATOM 320 CG ARG A 24 4.090 -10.671 3.559 1.00 0.00 C ATOM 321 CD ARG A 24 4.318 -11.885 2.673 1.00 0.00 C ATOM 322 NE ARG A 24 4.676 -13.069 3.449 1.00 0.00 N ATOM 323 CZ ARG A 24 5.345 -14.102 2.948 1.00 0.00 C ATOM 324 NH1 ARG A 24 5.727 -14.095 1.678 1.00 0.00 N ATOM 325 NH2 ARG A 24 5.634 -15.143 3.717 1.00 0.00 N ATOM 0 H ARG A 24 4.922 -7.608 2.574 1.00 0.00 H new ATOM 0 HA ARG A 24 3.840 -9.791 0.891 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.879 -8.908 3.639 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.202 -10.201 2.668 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.042 -10.178 3.755 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.693 -10.992 4.522 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.415 -12.088 2.097 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.111 -11.668 1.957 1.00 0.00 H new ATOM 0 HE ARG A 24 4.397 -13.105 4.429 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.507 -13.296 1.084 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.240 -14.889 1.295 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.343 -15.151 4.694 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.148 -15.935 3.331 1.00 0.00 H new ATOM 339 N ASN A 25 1.941 -8.396 0.085 1.00 0.00 N ATOM 340 CA ASN A 25 0.949 -7.515 -0.520 1.00 0.00 C ATOM 341 C ASN A 25 0.166 -6.761 0.551 1.00 0.00 C ATOM 342 O ASN A 25 0.142 -5.530 0.566 1.00 0.00 O ATOM 343 CB ASN A 25 -0.012 -8.320 -1.397 1.00 0.00 C ATOM 344 CG ASN A 25 -0.604 -7.490 -2.520 1.00 0.00 C ATOM 345 OD1 ASN A 25 -0.721 -7.953 -3.654 1.00 0.00 O ATOM 346 ND2 ASN A 25 -0.981 -6.256 -2.206 1.00 0.00 N ATOM 0 H ASN A 25 2.007 -9.317 -0.348 1.00 0.00 H new ATOM 0 HA ASN A 25 1.475 -6.789 -1.140 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.516 -9.175 -1.820 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.817 -8.717 -0.779 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.387 -5.650 -2.919 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.865 -5.914 -1.252 1.00 0.00 H new ATOM 353 N SER A 26 -0.474 -7.508 1.445 1.00 0.00 N ATOM 354 CA SER A 26 -1.260 -6.911 2.518 1.00 0.00 C ATOM 355 C SER A 26 -0.533 -5.715 3.124 1.00 0.00 C ATOM 356 O SER A 26 -1.138 -4.677 3.390 1.00 0.00 O ATOM 357 CB SER A 26 -1.552 -7.948 3.604 1.00 0.00 C ATOM 358 OG SER A 26 -2.732 -8.676 3.310 1.00 0.00 O ATOM 0 H SER A 26 -0.463 -8.528 1.447 1.00 0.00 H new ATOM 0 HA SER A 26 -2.202 -6.565 2.094 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.710 -8.634 3.692 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.659 -7.450 4.568 1.00 0.00 H new ATOM 0 HG SER A 26 -2.896 -9.333 4.018 1.00 0.00 H new ATOM 364 N GLN A 27 0.770 -5.869 3.339 1.00 0.00 N ATOM 365 CA GLN A 27 1.580 -4.802 3.914 1.00 0.00 C ATOM 366 C GLN A 27 1.529 -3.550 3.044 1.00 0.00 C ATOM 367 O GLN A 27 1.405 -2.434 3.551 1.00 0.00 O ATOM 368 CB GLN A 27 3.029 -5.265 4.077 1.00 0.00 C ATOM 369 CG GLN A 27 3.172 -6.543 4.889 1.00 0.00 C ATOM 370 CD GLN A 27 3.336 -6.277 6.372 1.00 0.00 C ATOM 371 OE1 GLN A 27 2.574 -5.513 6.966 1.00 0.00 O ATOM 372 NE2 GLN A 27 4.335 -6.907 6.980 1.00 0.00 N ATOM 0 H GLN A 27 1.287 -6.722 3.124 1.00 0.00 H new ATOM 0 HA GLN A 27 1.171 -4.558 4.894 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.465 -5.421 3.090 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.603 -4.473 4.558 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.294 -7.169 4.731 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.033 -7.104 4.527 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.942 -7.531 6.449 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.495 -6.766 7.978 1.00 0.00 H new ATOM 381 N LEU A 28 1.625 -3.742 1.734 1.00 0.00 N ATOM 382 CA LEU A 28 1.590 -2.628 0.792 1.00 0.00 C ATOM 383 C LEU A 28 0.218 -1.962 0.788 1.00 0.00 C ATOM 384 O LEU A 28 0.107 -0.744 0.933 1.00 0.00 O ATOM 385 CB LEU A 28 1.938 -3.113 -0.616 1.00 0.00 C ATOM 386 CG LEU A 28 1.572 -2.169 -1.761 1.00 0.00 C ATOM 387 CD1 LEU A 28 2.356 -0.870 -1.654 1.00 0.00 C ATOM 388 CD2 LEU A 28 1.824 -2.837 -3.105 1.00 0.00 C ATOM 0 H LEU A 28 1.728 -4.659 1.299 1.00 0.00 H new ATOM 0 HA LEU A 28 2.330 -1.893 1.109 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.010 -3.304 -0.658 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.438 -4.067 -0.784 1.00 0.00 H new ATOM 0 HG LEU A 28 0.510 -1.935 -1.688 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.082 -0.211 -2.478 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.125 -0.383 -0.707 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.424 -1.085 -1.701 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.558 -2.150 -3.908 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.878 -3.101 -3.188 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.217 -3.739 -3.183 1.00 0.00 H new ATOM 400 N ILE A 29 -0.825 -2.769 0.623 1.00 0.00 N ATOM 401 CA ILE A 29 -2.190 -2.258 0.604 1.00 0.00 C ATOM 402 C ILE A 29 -2.415 -1.246 1.722 1.00 0.00 C ATOM 403 O ILE A 29 -2.859 -0.124 1.480 1.00 0.00 O ATOM 404 CB ILE A 29 -3.219 -3.395 0.741 1.00 0.00 C ATOM 405 CG1 ILE A 29 -3.095 -4.370 -0.432 1.00 0.00 C ATOM 406 CG2 ILE A 29 -4.629 -2.828 0.819 1.00 0.00 C ATOM 407 CD1 ILE A 29 -3.836 -5.671 -0.218 1.00 0.00 C ATOM 0 H ILE A 29 -0.751 -3.779 0.501 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.329 -1.767 -0.359 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.016 -3.939 1.664 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.474 -3.890 -1.334 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.041 -4.586 -0.604 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.345 -3.644 0.916 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.709 -2.171 1.685 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.844 -2.262 -0.087 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.704 -6.313 -1.089 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.442 -6.173 0.666 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.897 -5.466 -0.076 1.00 0.00 H new ATOM 419 N VAL A 30 -2.102 -1.650 2.950 1.00 0.00 N ATOM 420 CA VAL A 30 -2.266 -0.779 4.107 1.00 0.00 C ATOM 421 C VAL A 30 -1.607 0.576 3.872 1.00 0.00 C ATOM 422 O VAL A 30 -2.147 1.615 4.253 1.00 0.00 O ATOM 423 CB VAL A 30 -1.671 -1.414 5.377 1.00 0.00 C ATOM 424 CG1 VAL A 30 -1.771 -0.453 6.552 1.00 0.00 C ATOM 425 CG2 VAL A 30 -2.369 -2.729 5.692 1.00 0.00 C ATOM 0 H VAL A 30 -1.733 -2.576 3.168 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.338 -0.639 4.249 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.616 -1.622 5.198 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.345 -0.919 7.441 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.222 0.460 6.323 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.818 -0.210 6.736 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.936 -3.164 6.593 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.432 -2.548 5.852 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.240 -3.418 4.858 1.00 0.00 H new ATOM 435 N HIS A 31 -0.436 0.557 3.243 1.00 0.00 N ATOM 436 CA HIS A 31 0.297 1.785 2.956 1.00 0.00 C ATOM 437 C HIS A 31 -0.455 2.643 1.943 1.00 0.00 C ATOM 438 O HIS A 31 -0.515 3.865 2.076 1.00 0.00 O ATOM 439 CB HIS A 31 1.694 1.457 2.427 1.00 0.00 C ATOM 440 CG HIS A 31 2.455 2.660 1.960 1.00 0.00 C ATOM 441 ND1 HIS A 31 2.877 3.660 2.810 1.00 0.00 N ATOM 442 CD2 HIS A 31 2.870 3.020 0.723 1.00 0.00 C ATOM 443 CE1 HIS A 31 3.518 4.583 2.116 1.00 0.00 C ATOM 444 NE2 HIS A 31 3.528 4.219 0.847 1.00 0.00 N ATOM 0 H HIS A 31 0.025 -0.294 2.923 1.00 0.00 H new ATOM 0 HA HIS A 31 0.391 2.349 3.884 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.263 0.959 3.212 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.605 0.751 1.602 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.719 3.683 3.817 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.713 2.467 -0.191 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.959 5.483 2.518 1.00 0.00 H new ATOM 452 N GLN A 32 -1.026 1.995 0.933 1.00 0.00 N ATOM 453 CA GLN A 32 -1.773 2.700 -0.102 1.00 0.00 C ATOM 454 C GLN A 32 -2.932 3.485 0.503 1.00 0.00 C ATOM 455 O GLN A 32 -3.315 4.538 -0.009 1.00 0.00 O ATOM 456 CB GLN A 32 -2.299 1.711 -1.143 1.00 0.00 C ATOM 457 CG GLN A 32 -1.201 0.957 -1.875 1.00 0.00 C ATOM 458 CD GLN A 32 -1.707 0.252 -3.119 1.00 0.00 C ATOM 459 OE1 GLN A 32 -2.688 -0.491 -3.070 1.00 0.00 O ATOM 460 NE2 GLN A 32 -1.038 0.481 -4.243 1.00 0.00 N ATOM 0 H GLN A 32 -0.986 0.983 0.809 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.097 3.403 -0.588 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.955 0.993 -0.651 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.905 2.250 -1.871 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.410 1.654 -2.153 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.758 0.224 -1.201 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.231 1.104 -4.238 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.332 0.034 -5.111 1.00 0.00 H new ATOM 469 N ARG A 33 -3.487 2.967 1.594 1.00 0.00 N ATOM 470 CA ARG A 33 -4.604 3.619 2.267 1.00 0.00 C ATOM 471 C ARG A 33 -4.257 5.062 2.622 1.00 0.00 C ATOM 472 O ARG A 33 -5.098 5.956 2.526 1.00 0.00 O ATOM 473 CB ARG A 33 -4.984 2.848 3.532 1.00 0.00 C ATOM 474 CG ARG A 33 -5.337 1.392 3.275 1.00 0.00 C ATOM 475 CD ARG A 33 -6.287 0.854 4.334 1.00 0.00 C ATOM 476 NE ARG A 33 -5.574 0.335 5.498 1.00 0.00 N ATOM 477 CZ ARG A 33 -6.160 0.066 6.659 1.00 0.00 C ATOM 478 NH1 ARG A 33 -7.462 0.265 6.810 1.00 0.00 N ATOM 479 NH2 ARG A 33 -5.443 -0.404 7.672 1.00 0.00 N ATOM 0 H ARG A 33 -3.181 2.097 2.031 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.454 3.626 1.585 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.154 2.893 4.238 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.833 3.341 4.006 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.795 1.296 2.291 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.427 0.792 3.263 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.965 1.647 4.649 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.900 0.063 3.902 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.571 0.170 5.415 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.016 0.626 6.033 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.909 0.058 7.703 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.441 -0.559 7.559 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -5.894 -0.610 8.563 1.00 0.00 H new ATOM 493 N THR A 34 -3.012 5.282 3.034 1.00 0.00 N ATOM 494 CA THR A 34 -2.554 6.614 3.405 1.00 0.00 C ATOM 495 C THR A 34 -2.591 7.561 2.211 1.00 0.00 C ATOM 496 O THR A 34 -2.942 8.734 2.346 1.00 0.00 O ATOM 497 CB THR A 34 -1.122 6.579 3.972 1.00 0.00 C ATOM 498 OG1 THR A 34 -0.195 6.226 2.940 1.00 0.00 O ATOM 499 CG2 THR A 34 -1.018 5.582 5.117 1.00 0.00 C ATOM 0 H THR A 34 -2.303 4.554 3.119 1.00 0.00 H new ATOM 0 HA THR A 34 -3.234 6.977 4.176 1.00 0.00 H new ATOM 0 HB THR A 34 -0.881 7.572 4.352 1.00 0.00 H new ATOM 0 HG1 THR A 34 -0.211 5.256 2.804 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.002 5.575 5.501 1.00 0.00 H new ATOM 0 HG22 THR A 34 -1.704 5.870 5.914 1.00 0.00 H new ATOM 0 HG23 THR A 34 -1.277 4.586 4.757 1.00 0.00 H new ATOM 507 N HIS A 35 -2.229 7.045 1.041 1.00 0.00 N ATOM 508 CA HIS A 35 -2.222 7.846 -0.179 1.00 0.00 C ATOM 509 C HIS A 35 -3.640 8.258 -0.566 1.00 0.00 C ATOM 510 O HIS A 35 -3.875 9.391 -0.984 1.00 0.00 O ATOM 511 CB HIS A 35 -1.576 7.065 -1.323 1.00 0.00 C ATOM 512 CG HIS A 35 -0.096 7.273 -1.429 1.00 0.00 C ATOM 513 ND1 HIS A 35 0.469 8.462 -1.839 1.00 0.00 N ATOM 514 CD2 HIS A 35 0.936 6.436 -1.173 1.00 0.00 C ATOM 515 CE1 HIS A 35 1.785 8.346 -1.833 1.00 0.00 C ATOM 516 NE2 HIS A 35 2.094 7.126 -1.432 1.00 0.00 N ATOM 0 H HIS A 35 -1.937 6.076 0.911 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.639 8.747 0.010 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.776 6.002 -1.185 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.044 7.359 -2.262 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.048 9.300 -2.105 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.862 5.415 -0.829 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.489 9.118 -2.109 1.00 0.00 H new ATOM 524 N SER A 36 -4.580 7.329 -0.423 1.00 0.00 N ATOM 525 CA SER A 36 -5.973 7.594 -0.762 1.00 0.00 C ATOM 526 C SER A 36 -6.602 8.558 0.240 1.00 0.00 C ATOM 527 O SER A 36 -6.253 8.560 1.419 1.00 0.00 O ATOM 528 CB SER A 36 -6.769 6.288 -0.799 1.00 0.00 C ATOM 529 OG SER A 36 -6.834 5.694 0.486 1.00 0.00 O ATOM 0 H SER A 36 -4.402 6.387 -0.075 1.00 0.00 H new ATOM 0 HA SER A 36 -5.999 8.055 -1.749 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.777 6.483 -1.164 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.304 5.595 -1.500 1.00 0.00 H new ATOM 0 HG SER A 36 -6.103 6.036 1.042 1.00 0.00 H new ATOM 535 N GLY A 37 -7.533 9.377 -0.241 1.00 0.00 N ATOM 536 CA GLY A 37 -8.197 10.334 0.625 1.00 0.00 C ATOM 537 C GLY A 37 -7.987 11.766 0.174 1.00 0.00 C ATOM 538 O GLY A 37 -6.970 12.087 -0.441 1.00 0.00 O ATOM 0 H GLY A 37 -7.839 9.395 -1.214 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -9.265 10.117 0.650 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.824 10.218 1.643 1.00 0.00 H new ATOM 542 N GLU A 38 -8.952 12.629 0.478 1.00 0.00 N ATOM 543 CA GLU A 38 -8.868 14.034 0.097 1.00 0.00 C ATOM 544 C GLU A 38 -8.744 14.180 -1.417 1.00 0.00 C ATOM 545 O GLU A 38 -7.967 14.997 -1.911 1.00 0.00 O ATOM 546 CB GLU A 38 -7.675 14.701 0.784 1.00 0.00 C ATOM 547 CG GLU A 38 -7.996 15.248 2.165 1.00 0.00 C ATOM 548 CD GLU A 38 -6.752 15.612 2.952 1.00 0.00 C ATOM 549 OE1 GLU A 38 -5.684 15.026 2.677 1.00 0.00 O ATOM 550 OE2 GLU A 38 -6.846 16.482 3.843 1.00 0.00 O ATOM 0 H GLU A 38 -9.800 12.380 0.987 1.00 0.00 H new ATOM 0 HA GLU A 38 -9.785 14.527 0.419 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.864 13.978 0.868 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.313 15.514 0.155 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.629 16.130 2.064 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -8.569 14.506 2.721 1.00 0.00 H new ATOM 557 N SER A 39 -9.515 13.382 -2.148 1.00 0.00 N ATOM 558 CA SER A 39 -9.490 13.419 -3.605 1.00 0.00 C ATOM 559 C SER A 39 -10.411 14.512 -4.137 1.00 0.00 C ATOM 560 O SER A 39 -11.463 14.787 -3.562 1.00 0.00 O ATOM 561 CB SER A 39 -9.905 12.062 -4.178 1.00 0.00 C ATOM 562 OG SER A 39 -10.082 12.135 -5.583 1.00 0.00 O ATOM 0 H SER A 39 -10.165 12.702 -1.755 1.00 0.00 H new ATOM 0 HA SER A 39 -8.471 13.642 -3.921 1.00 0.00 H new ATOM 0 HB2 SER A 39 -9.146 11.316 -3.942 1.00 0.00 H new ATOM 0 HB3 SER A 39 -10.832 11.733 -3.708 1.00 0.00 H new ATOM 0 HG SER A 39 -10.345 11.255 -5.926 1.00 0.00 H new ATOM 568 N GLY A 40 -10.006 15.133 -5.241 1.00 0.00 N ATOM 569 CA GLY A 40 -10.805 16.190 -5.833 1.00 0.00 C ATOM 570 C GLY A 40 -10.169 16.768 -7.082 1.00 0.00 C ATOM 571 O GLY A 40 -10.386 16.287 -8.194 1.00 0.00 O ATOM 0 H GLY A 40 -9.139 14.923 -5.736 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -11.793 15.800 -6.079 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -10.949 16.985 -5.101 1.00 0.00 H new ATOM 575 N PRO A 41 -9.364 17.826 -6.905 1.00 0.00 N ATOM 576 CA PRO A 41 -8.678 18.494 -8.016 1.00 0.00 C ATOM 577 C PRO A 41 -7.575 17.631 -8.619 1.00 0.00 C ATOM 578 O PRO A 41 -7.276 16.548 -8.116 1.00 0.00 O ATOM 579 CB PRO A 41 -8.083 19.745 -7.364 1.00 0.00 C ATOM 580 CG PRO A 41 -7.925 19.385 -5.927 1.00 0.00 C ATOM 581 CD PRO A 41 -9.060 18.451 -5.607 1.00 0.00 C ATOM 0 HA PRO A 41 -9.355 18.709 -8.843 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -7.126 20.008 -7.814 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -8.740 20.606 -7.486 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -6.963 18.905 -5.748 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -7.961 20.273 -5.296 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -8.772 17.710 -4.862 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -9.921 18.987 -5.208 1.00 0.00 H new ATOM 589 N SER A 42 -6.973 18.118 -9.699 1.00 0.00 N ATOM 590 CA SER A 42 -5.904 17.390 -10.372 1.00 0.00 C ATOM 591 C SER A 42 -5.035 16.645 -9.364 1.00 0.00 C ATOM 592 O SER A 42 -4.615 17.209 -8.354 1.00 0.00 O ATOM 593 CB SER A 42 -5.043 18.350 -11.194 1.00 0.00 C ATOM 594 OG SER A 42 -4.593 19.436 -10.402 1.00 0.00 O ATOM 0 H SER A 42 -7.207 19.014 -10.127 1.00 0.00 H new ATOM 0 HA SER A 42 -6.361 16.660 -11.041 1.00 0.00 H new ATOM 0 HB2 SER A 42 -4.186 17.815 -11.604 1.00 0.00 H new ATOM 0 HB3 SER A 42 -5.618 18.726 -12.040 1.00 0.00 H new ATOM 0 HG SER A 42 -4.043 20.035 -10.950 1.00 0.00 H new ATOM 600 N SER A 43 -4.770 15.373 -9.646 1.00 0.00 N ATOM 601 CA SER A 43 -3.954 14.548 -8.763 1.00 0.00 C ATOM 602 C SER A 43 -2.834 15.370 -8.133 1.00 0.00 C ATOM 603 O SER A 43 -2.331 16.319 -8.734 1.00 0.00 O ATOM 604 CB SER A 43 -3.363 13.367 -9.535 1.00 0.00 C ATOM 605 OG SER A 43 -2.521 12.586 -8.705 1.00 0.00 O ATOM 0 H SER A 43 -5.109 14.892 -10.479 1.00 0.00 H new ATOM 0 HA SER A 43 -4.594 14.168 -7.967 1.00 0.00 H new ATOM 0 HB2 SER A 43 -4.168 12.746 -9.929 1.00 0.00 H new ATOM 0 HB3 SER A 43 -2.796 13.735 -10.390 1.00 0.00 H new ATOM 0 HG SER A 43 -2.157 11.837 -9.221 1.00 0.00 H new ATOM 611 N GLY A 44 -2.447 14.998 -6.916 1.00 0.00 N ATOM 612 CA GLY A 44 -1.389 15.711 -6.224 1.00 0.00 C ATOM 613 C GLY A 44 -0.258 16.113 -7.150 1.00 0.00 C ATOM 614 O GLY A 44 0.688 16.754 -6.696 1.00 0.00 O ATOM 0 H GLY A 44 -2.847 14.216 -6.398 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -1.804 16.603 -5.754 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.994 15.083 -5.425 1.00 0.00 H new TER 618 GLY A 44 HETATM 619 ZN ZN A 201 3.419 5.220 -1.264 1.00 0.00 ZN