USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 306 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 12 SER OG : rot 180:sc= -0.0624 USER MOD Set 1.2: A 13 HIS :FLIP no HD1:sc= -2.73 F(o=-4.8!,f=-2.8) 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 19:sc= 0.593 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 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.0018) USER MOD Single : A 16 HIS : no HD1:sc= -0.0218 X(o=-0.022,f=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc=-0.00517 USER MOD Single : A 27 HIS : no HD1:sc= -5.53! C(o=-5.5!,f=-5.1!) USER MOD Single : A 29 ASN : amide:sc= -0.11 K(o=-0.11,f=-1.8!) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.0376 K(o=-0.038,f=-1.5) USER MOD Single : A 36 THR OG1 : rot 63:sc= 0.0543 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.139 -11.517 -7.062 1.00 0.00 N ATOM 2 CA GLY A 1 14.660 -12.316 -5.969 1.00 0.00 C ATOM 3 C GLY A 1 13.638 -12.530 -4.869 1.00 0.00 C ATOM 4 O GLY A 1 12.494 -12.893 -5.138 1.00 0.00 O ATOM 0 H1 GLY A 1 14.875 -11.399 -7.788 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.315 -11.995 -7.479 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.853 -10.583 -6.704 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.984 -13.283 -6.353 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.540 -11.827 -5.553 1.00 0.00 H new ATOM 8 N SER A 2 14.053 -12.306 -3.627 1.00 0.00 N ATOM 9 CA SER A 2 13.168 -12.482 -2.482 1.00 0.00 C ATOM 10 C SER A 2 12.889 -11.146 -1.800 1.00 0.00 C ATOM 11 O SER A 2 12.883 -11.052 -0.572 1.00 0.00 O ATOM 12 CB SER A 2 13.783 -13.460 -1.479 1.00 0.00 C ATOM 13 OG SER A 2 14.995 -12.952 -0.949 1.00 0.00 O ATOM 0 H SER A 2 14.997 -12.002 -3.388 1.00 0.00 H new ATOM 0 HA SER A 2 12.224 -12.890 -2.844 1.00 0.00 H new ATOM 0 HB2 SER A 2 13.078 -13.646 -0.669 1.00 0.00 H new ATOM 0 HB3 SER A 2 13.968 -14.417 -1.966 1.00 0.00 H new ATOM 0 HG SER A 2 15.367 -13.595 -0.310 1.00 0.00 H new ATOM 19 N SER A 3 12.660 -10.114 -2.605 1.00 0.00 N ATOM 20 CA SER A 3 12.384 -8.781 -2.081 1.00 0.00 C ATOM 21 C SER A 3 11.307 -8.085 -2.907 1.00 0.00 C ATOM 22 O SER A 3 11.423 -7.964 -4.125 1.00 0.00 O ATOM 23 CB SER A 3 13.661 -7.939 -2.075 1.00 0.00 C ATOM 24 OG SER A 3 14.052 -7.595 -3.393 1.00 0.00 O ATOM 0 H SER A 3 12.660 -10.175 -3.623 1.00 0.00 H new ATOM 0 HA SER A 3 12.021 -8.887 -1.059 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.500 -7.032 -1.492 1.00 0.00 H new ATOM 0 HB3 SER A 3 14.463 -8.493 -1.587 1.00 0.00 H new ATOM 0 HG SER A 3 13.291 -7.707 -4.000 1.00 0.00 H new ATOM 30 N GLY A 4 10.256 -7.628 -2.232 1.00 0.00 N ATOM 31 CA GLY A 4 9.172 -6.949 -2.918 1.00 0.00 C ATOM 32 C GLY A 4 8.228 -7.914 -3.607 1.00 0.00 C ATOM 33 O GLY A 4 7.905 -7.744 -4.783 1.00 0.00 O ATOM 0 H GLY A 4 10.136 -7.716 -1.223 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.613 -6.348 -2.201 1.00 0.00 H new ATOM 0 HA3 GLY A 4 9.587 -6.262 -3.656 1.00 0.00 H new ATOM 37 N SER A 5 7.785 -8.931 -2.875 1.00 0.00 N ATOM 38 CA SER A 5 6.876 -9.930 -3.425 1.00 0.00 C ATOM 39 C SER A 5 5.668 -10.126 -2.514 1.00 0.00 C ATOM 40 O SER A 5 5.626 -11.059 -1.712 1.00 0.00 O ATOM 41 CB SER A 5 7.605 -11.262 -3.617 1.00 0.00 C ATOM 42 OG SER A 5 8.557 -11.176 -4.663 1.00 0.00 O ATOM 0 H SER A 5 8.041 -9.085 -1.900 1.00 0.00 H new ATOM 0 HA SER A 5 6.525 -9.572 -4.393 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.103 -11.544 -2.690 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.882 -12.046 -3.842 1.00 0.00 H new ATOM 0 HG SER A 5 9.010 -12.039 -4.765 1.00 0.00 H new ATOM 48 N SER A 6 4.687 -9.239 -2.645 1.00 0.00 N ATOM 49 CA SER A 6 3.479 -9.310 -1.832 1.00 0.00 C ATOM 50 C SER A 6 2.231 -9.299 -2.710 1.00 0.00 C ATOM 51 O SER A 6 1.638 -8.249 -2.952 1.00 0.00 O ATOM 52 CB SER A 6 3.432 -8.141 -0.846 1.00 0.00 C ATOM 53 OG SER A 6 2.251 -8.181 -0.063 1.00 0.00 O ATOM 0 H SER A 6 4.705 -8.463 -3.306 1.00 0.00 H new ATOM 0 HA SER A 6 3.502 -10.246 -1.274 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.305 -8.175 -0.195 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.478 -7.199 -1.392 1.00 0.00 H new ATOM 0 HG SER A 6 2.246 -7.425 0.560 1.00 0.00 H new ATOM 59 N GLY A 7 1.839 -10.477 -3.186 1.00 0.00 N ATOM 60 CA GLY A 7 0.665 -10.582 -4.032 1.00 0.00 C ATOM 61 C GLY A 7 -0.263 -11.700 -3.600 1.00 0.00 C ATOM 62 O GLY A 7 -0.449 -12.677 -4.325 1.00 0.00 O ATOM 0 H GLY A 7 2.314 -11.360 -3.001 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.123 -9.637 -4.014 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.977 -10.751 -5.062 1.00 0.00 H new ATOM 66 N SER A 8 -0.847 -11.557 -2.415 1.00 0.00 N ATOM 67 CA SER A 8 -1.757 -12.565 -1.884 1.00 0.00 C ATOM 68 C SER A 8 -3.011 -11.915 -1.307 1.00 0.00 C ATOM 69 O SER A 8 -4.128 -12.370 -1.552 1.00 0.00 O ATOM 70 CB SER A 8 -1.058 -13.397 -0.807 1.00 0.00 C ATOM 71 OG SER A 8 0.042 -14.108 -1.347 1.00 0.00 O ATOM 0 H SER A 8 -0.706 -10.752 -1.804 1.00 0.00 H new ATOM 0 HA SER A 8 -2.053 -13.220 -2.704 1.00 0.00 H new ATOM 0 HB2 SER A 8 -0.715 -12.744 -0.004 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.767 -14.098 -0.367 1.00 0.00 H new ATOM 0 HG SER A 8 0.473 -14.631 -0.639 1.00 0.00 H new ATOM 77 N SER A 9 -2.817 -10.848 -0.538 1.00 0.00 N ATOM 78 CA SER A 9 -3.931 -10.137 0.078 1.00 0.00 C ATOM 79 C SER A 9 -4.286 -8.887 -0.721 1.00 0.00 C ATOM 80 O SER A 9 -3.426 -8.053 -1.008 1.00 0.00 O ATOM 81 CB SER A 9 -3.585 -9.754 1.518 1.00 0.00 C ATOM 82 OG SER A 9 -4.678 -9.114 2.152 1.00 0.00 O ATOM 0 H SER A 9 -1.899 -10.457 -0.327 1.00 0.00 H new ATOM 0 HA SER A 9 -4.795 -10.801 0.084 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.307 -10.647 2.078 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.719 -9.092 1.523 1.00 0.00 H new ATOM 0 HG SER A 9 -4.432 -8.881 3.072 1.00 0.00 H new ATOM 88 N THR A 10 -5.560 -8.763 -1.079 1.00 0.00 N ATOM 89 CA THR A 10 -6.031 -7.617 -1.846 1.00 0.00 C ATOM 90 C THR A 10 -6.991 -6.764 -1.026 1.00 0.00 C ATOM 91 O THR A 10 -7.629 -7.251 -0.092 1.00 0.00 O ATOM 92 CB THR A 10 -6.734 -8.059 -3.143 1.00 0.00 C ATOM 93 OG1 THR A 10 -7.779 -8.991 -2.841 1.00 0.00 O ATOM 94 CG2 THR A 10 -5.744 -8.696 -4.107 1.00 0.00 C ATOM 0 H THR A 10 -6.285 -9.443 -0.850 1.00 0.00 H new ATOM 0 HA THR A 10 -5.152 -7.026 -2.102 1.00 0.00 H new ATOM 0 HB THR A 10 -7.161 -7.175 -3.617 1.00 0.00 H new ATOM 0 HG1 THR A 10 -8.222 -9.266 -3.671 1.00 0.00 H new ATOM 0 HG21 THR A 10 -6.265 -9.000 -5.015 1.00 0.00 H new ATOM 0 HG22 THR A 10 -4.966 -7.975 -4.359 1.00 0.00 H new ATOM 0 HG23 THR A 10 -5.291 -9.570 -3.639 1.00 0.00 H new ATOM 102 N LYS A 11 -7.092 -5.487 -1.381 1.00 0.00 N ATOM 103 CA LYS A 11 -7.976 -4.565 -0.679 1.00 0.00 C ATOM 104 C LYS A 11 -8.505 -3.492 -1.626 1.00 0.00 C ATOM 105 O LYS A 11 -7.796 -3.039 -2.525 1.00 0.00 O ATOM 106 CB LYS A 11 -7.239 -3.909 0.491 1.00 0.00 C ATOM 107 CG LYS A 11 -8.145 -3.555 1.658 1.00 0.00 C ATOM 108 CD LYS A 11 -8.179 -4.666 2.694 1.00 0.00 C ATOM 109 CE LYS A 11 -9.371 -5.587 2.485 1.00 0.00 C ATOM 110 NZ LYS A 11 -9.078 -6.981 2.920 1.00 0.00 N ATOM 0 H LYS A 11 -6.572 -5.067 -2.152 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.822 -5.135 -0.294 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.457 -4.583 0.840 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.746 -3.004 0.137 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.797 -2.633 2.123 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.154 -3.366 1.292 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.257 -5.245 2.639 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.224 -4.232 3.693 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.227 -5.205 3.042 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.650 -5.586 1.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.915 -7.577 2.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.277 -7.355 2.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.837 -6.985 3.932 1.00 0.00 H new ATOM 124 N SER A 12 -9.754 -3.088 -1.417 1.00 0.00 N ATOM 125 CA SER A 12 -10.378 -2.069 -2.253 1.00 0.00 C ATOM 126 C SER A 12 -9.373 -0.985 -2.631 1.00 0.00 C ATOM 127 O SER A 12 -9.261 -0.604 -3.796 1.00 0.00 O ATOM 128 CB SER A 12 -11.571 -1.444 -1.528 1.00 0.00 C ATOM 129 OG SER A 12 -12.040 -0.295 -2.213 1.00 0.00 O ATOM 0 H SER A 12 -10.354 -3.451 -0.676 1.00 0.00 H new ATOM 0 HA SER A 12 -10.728 -2.549 -3.167 1.00 0.00 H new ATOM 0 HB2 SER A 12 -12.375 -2.176 -1.446 1.00 0.00 H new ATOM 0 HB3 SER A 12 -11.282 -1.173 -0.513 1.00 0.00 H new ATOM 0 HG SER A 12 -12.803 0.085 -1.730 1.00 0.00 H new ATOM 135 N HIS A 13 -8.643 -0.492 -1.635 1.00 0.00 N ATOM 136 CA HIS A 13 -7.646 0.548 -1.861 1.00 0.00 C ATOM 137 C HIS A 13 -6.277 0.110 -1.347 1.00 0.00 C ATOM 138 O HIS A 13 -5.997 0.196 -0.152 1.00 0.00 O ATOM 139 CB HIS A 13 -8.069 1.848 -1.176 1.00 0.00 C ATOM 140 CG HIS A 13 -9.542 2.110 -1.247 1.00 0.00 C ATOM 141 ND1 HIS A 13 -10.476 2.183 -0.271 1.00 0.00 N flip ATOM 142 CD2 HIS A 13 -10.210 2.334 -2.433 1.00 0.00 C flip ATOM 143 CE1 HIS A 13 -11.680 2.447 -0.878 1.00 0.00 C flip ATOM 144 NE2 HIS A 13 -11.491 2.534 -2.182 1.00 0.00 N flip ATOM 0 H HIS A 13 -8.723 -0.796 -0.665 1.00 0.00 H new ATOM 0 HA HIS A 13 -7.573 0.719 -2.935 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -7.764 1.814 -0.130 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -7.537 2.681 -1.636 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -9.756 2.344 -3.413 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -12.627 2.564 -0.371 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -12.212 2.724 -2.878 1.00 0.00 H new ATOM 152 N GLN A 14 -5.431 -0.359 -2.258 1.00 0.00 N ATOM 153 CA GLN A 14 -4.093 -0.812 -1.896 1.00 0.00 C ATOM 154 C GLN A 14 -3.052 0.255 -2.217 1.00 0.00 C ATOM 155 O GLN A 14 -3.116 0.906 -3.260 1.00 0.00 O ATOM 156 CB GLN A 14 -3.754 -2.110 -2.631 1.00 0.00 C ATOM 157 CG GLN A 14 -2.322 -2.572 -2.419 1.00 0.00 C ATOM 158 CD GLN A 14 -2.055 -3.938 -3.021 1.00 0.00 C ATOM 159 OE1 GLN A 14 -2.698 -4.924 -2.661 1.00 0.00 O ATOM 160 NE2 GLN A 14 -1.101 -4.003 -3.943 1.00 0.00 N ATOM 0 H GLN A 14 -5.648 -0.435 -3.252 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.078 -0.997 -0.822 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.433 -2.895 -2.298 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.928 -1.970 -3.698 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.640 -1.845 -2.860 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.108 -2.602 -1.351 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.593 -3.160 -4.211 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.877 -4.896 -4.383 1.00 0.00 H new ATOM 169 N CYS A 15 -2.093 0.430 -1.313 1.00 0.00 N ATOM 170 CA CYS A 15 -1.038 1.419 -1.499 1.00 0.00 C ATOM 171 C CYS A 15 -0.070 0.982 -2.595 1.00 0.00 C ATOM 172 O CYS A 15 -0.021 -0.192 -2.962 1.00 0.00 O ATOM 173 CB CYS A 15 -0.278 1.637 -0.189 1.00 0.00 C ATOM 174 SG CYS A 15 0.879 3.043 -0.225 1.00 0.00 S ATOM 0 H CYS A 15 -2.025 -0.101 -0.444 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.503 2.357 -1.802 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.998 1.793 0.614 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.277 0.730 0.052 1.00 0.00 H new ATOM 179 N HIS A 16 0.698 1.935 -3.112 1.00 0.00 N ATOM 180 CA HIS A 16 1.666 1.649 -4.166 1.00 0.00 C ATOM 181 C HIS A 16 3.093 1.768 -3.639 1.00 0.00 C ATOM 182 O HIS A 16 4.018 1.167 -4.185 1.00 0.00 O ATOM 183 CB HIS A 16 1.464 2.600 -5.345 1.00 0.00 C ATOM 184 CG HIS A 16 1.974 2.060 -6.645 1.00 0.00 C ATOM 185 ND1 HIS A 16 2.868 2.741 -7.444 1.00 0.00 N ATOM 186 CD2 HIS A 16 1.713 0.895 -7.283 1.00 0.00 C ATOM 187 CE1 HIS A 16 3.133 2.019 -8.519 1.00 0.00 C ATOM 188 NE2 HIS A 16 2.445 0.894 -8.445 1.00 0.00 N ATOM 0 H HIS A 16 0.669 2.912 -2.819 1.00 0.00 H new ATOM 0 HA HIS A 16 1.506 0.625 -4.504 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.401 2.821 -5.445 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.967 3.543 -5.131 1.00 0.00 H new ATOM 0 HD2 HIS A 16 1.052 0.112 -6.942 1.00 0.00 H new ATOM 0 HE1 HIS A 16 3.799 2.301 -9.321 1.00 0.00 H new ATOM 0 HE2 HIS A 16 2.456 0.146 -9.138 1.00 0.00 H new ATOM 196 N GLU A 17 3.264 2.550 -2.577 1.00 0.00 N ATOM 197 CA GLU A 17 4.579 2.749 -1.980 1.00 0.00 C ATOM 198 C GLU A 17 5.039 1.492 -1.246 1.00 0.00 C ATOM 199 O GLU A 17 6.201 1.097 -1.336 1.00 0.00 O ATOM 200 CB GLU A 17 4.550 3.935 -1.013 1.00 0.00 C ATOM 201 CG GLU A 17 3.834 5.155 -1.568 1.00 0.00 C ATOM 202 CD GLU A 17 4.475 5.679 -2.839 1.00 0.00 C ATOM 203 OE1 GLU A 17 5.709 5.549 -2.978 1.00 0.00 O ATOM 204 OE2 GLU A 17 3.742 6.219 -3.694 1.00 0.00 O ATOM 0 H GLU A 17 2.509 3.055 -2.113 1.00 0.00 H new ATOM 0 HA GLU A 17 5.286 2.960 -2.782 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.062 3.627 -0.088 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.573 4.210 -0.757 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.793 4.901 -1.768 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.831 5.943 -0.815 1.00 0.00 H new ATOM 211 N CYS A 18 4.118 0.869 -0.518 1.00 0.00 N ATOM 212 CA CYS A 18 4.427 -0.342 0.233 1.00 0.00 C ATOM 213 C CYS A 18 3.538 -1.500 -0.213 1.00 0.00 C ATOM 214 O CYS A 18 3.999 -2.633 -0.350 1.00 0.00 O ATOM 215 CB CYS A 18 4.249 -0.097 1.732 1.00 0.00 C ATOM 216 SG CYS A 18 2.570 0.426 2.206 1.00 0.00 S ATOM 0 H CYS A 18 3.151 1.183 -0.432 1.00 0.00 H new ATOM 0 HA CYS A 18 5.466 -0.607 0.036 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.499 -1.011 2.271 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.959 0.666 2.051 1.00 0.00 H new ATOM 221 N GLY A 19 2.261 -1.207 -0.438 1.00 0.00 N ATOM 222 CA GLY A 19 1.328 -2.233 -0.866 1.00 0.00 C ATOM 223 C GLY A 19 0.381 -2.653 0.241 1.00 0.00 C ATOM 224 O GLY A 19 -0.078 -3.794 0.273 1.00 0.00 O ATOM 0 H GLY A 19 1.856 -0.277 -0.331 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.750 -1.864 -1.714 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.884 -3.103 -1.214 1.00 0.00 H new ATOM 228 N ARG A 20 0.089 -1.729 1.150 1.00 0.00 N ATOM 229 CA ARG A 20 -0.807 -2.010 2.265 1.00 0.00 C ATOM 230 C ARG A 20 -2.261 -2.034 1.801 1.00 0.00 C ATOM 231 O ARG A 20 -2.577 -1.600 0.694 1.00 0.00 O ATOM 232 CB ARG A 20 -0.629 -0.964 3.367 1.00 0.00 C ATOM 233 CG ARG A 20 0.432 -1.332 4.390 1.00 0.00 C ATOM 234 CD ARG A 20 0.166 -0.667 5.732 1.00 0.00 C ATOM 235 NE ARG A 20 -1.057 -1.164 6.356 1.00 0.00 N ATOM 236 CZ ARG A 20 -1.271 -1.151 7.667 1.00 0.00 C ATOM 237 NH1 ARG A 20 -0.348 -0.669 8.488 1.00 0.00 N ATOM 238 NH2 ARG A 20 -2.410 -1.621 8.160 1.00 0.00 N ATOM 0 H ARG A 20 0.460 -0.779 1.136 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.554 -2.993 2.663 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.366 -0.009 2.911 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.581 -0.822 3.878 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.456 -2.414 4.517 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.413 -1.032 4.022 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.011 -0.844 6.398 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.090 0.411 5.593 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.787 -1.542 5.752 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.529 -0.307 8.113 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.515 -0.660 9.494 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -3.123 -1.993 7.532 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -2.573 -1.610 9.167 1.00 0.00 H new ATOM 252 N GLY A 21 -3.141 -2.546 2.656 1.00 0.00 N ATOM 253 CA GLY A 21 -4.550 -2.618 2.316 1.00 0.00 C ATOM 254 C GLY A 21 -5.430 -1.933 3.342 1.00 0.00 C ATOM 255 O GLY A 21 -5.309 -2.184 4.542 1.00 0.00 O ATOM 0 H GLY A 21 -2.903 -2.912 3.578 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.709 -2.158 1.341 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.846 -3.663 2.228 1.00 0.00 H new ATOM 259 N PHE A 22 -6.318 -1.063 2.872 1.00 0.00 N ATOM 260 CA PHE A 22 -7.220 -0.337 3.758 1.00 0.00 C ATOM 261 C PHE A 22 -8.659 -0.419 3.256 1.00 0.00 C ATOM 262 O PHE A 22 -8.967 0.014 2.145 1.00 0.00 O ATOM 263 CB PHE A 22 -6.791 1.127 3.870 1.00 0.00 C ATOM 264 CG PHE A 22 -5.369 1.302 4.323 1.00 0.00 C ATOM 265 CD1 PHE A 22 -4.331 1.296 3.405 1.00 0.00 C ATOM 266 CD2 PHE A 22 -5.071 1.472 5.665 1.00 0.00 C ATOM 267 CE1 PHE A 22 -3.022 1.456 3.819 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.764 1.632 6.085 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.738 1.625 5.160 1.00 0.00 C ATOM 0 H PHE A 22 -6.432 -0.844 1.882 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.170 -0.800 4.744 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.917 1.609 2.901 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.452 1.639 4.569 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.547 1.165 2.355 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.870 1.480 6.392 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.221 1.449 3.094 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.545 1.762 7.135 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.716 1.751 5.485 1.00 0.00 H new ATOM 279 N THR A 23 -9.537 -0.980 4.082 1.00 0.00 N ATOM 280 CA THR A 23 -10.942 -1.121 3.722 1.00 0.00 C ATOM 281 C THR A 23 -11.557 0.228 3.367 1.00 0.00 C ATOM 282 O THR A 23 -12.265 0.355 2.367 1.00 0.00 O ATOM 283 CB THR A 23 -11.753 -1.757 4.867 1.00 0.00 C ATOM 284 OG1 THR A 23 -11.178 -3.016 5.235 1.00 0.00 O ATOM 285 CG2 THR A 23 -13.204 -1.958 4.455 1.00 0.00 C ATOM 0 H THR A 23 -9.299 -1.344 5.005 1.00 0.00 H new ATOM 0 HA THR A 23 -10.981 -1.775 2.851 1.00 0.00 H new ATOM 0 HB THR A 23 -11.724 -1.081 5.722 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.699 -3.413 5.965 1.00 0.00 H new ATOM 0 HG21 THR A 23 -13.757 -2.408 5.279 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.648 -0.995 4.204 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.248 -2.615 3.587 1.00 0.00 H new ATOM 293 N LEU A 24 -11.284 1.233 4.192 1.00 0.00 N ATOM 294 CA LEU A 24 -11.811 2.574 3.964 1.00 0.00 C ATOM 295 C LEU A 24 -10.841 3.405 3.130 1.00 0.00 C ATOM 296 O LEU A 24 -9.632 3.387 3.361 1.00 0.00 O ATOM 297 CB LEU A 24 -12.080 3.271 5.299 1.00 0.00 C ATOM 298 CG LEU A 24 -13.330 2.817 6.053 1.00 0.00 C ATOM 299 CD1 LEU A 24 -13.259 3.245 7.510 1.00 0.00 C ATOM 300 CD2 LEU A 24 -14.583 3.374 5.392 1.00 0.00 C ATOM 0 H LEU A 24 -10.701 1.145 5.024 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.748 2.482 3.414 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.215 3.120 5.945 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -12.159 4.343 5.117 1.00 0.00 H new ATOM 0 HG LEU A 24 -13.378 1.729 6.017 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -14.157 2.913 8.031 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.382 2.798 7.978 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.187 4.331 7.567 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -15.463 3.041 5.942 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -14.543 4.463 5.396 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -14.641 3.017 4.364 1.00 0.00 H new ATOM 312 N LYS A 25 -11.380 4.135 2.159 1.00 0.00 N ATOM 313 CA LYS A 25 -10.564 4.976 1.291 1.00 0.00 C ATOM 314 C LYS A 25 -9.781 6.000 2.106 1.00 0.00 C ATOM 315 O LYS A 25 -8.582 6.186 1.899 1.00 0.00 O ATOM 316 CB LYS A 25 -11.446 5.692 0.265 1.00 0.00 C ATOM 317 CG LYS A 25 -10.659 6.445 -0.793 1.00 0.00 C ATOM 318 CD LYS A 25 -10.081 5.502 -1.835 1.00 0.00 C ATOM 319 CE LYS A 25 -9.374 6.264 -2.945 1.00 0.00 C ATOM 320 NZ LYS A 25 -10.302 6.615 -4.056 1.00 0.00 N ATOM 0 H LYS A 25 -12.379 4.161 1.953 1.00 0.00 H new ATOM 0 HA LYS A 25 -9.855 4.335 0.767 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -12.088 4.959 -0.224 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -12.100 6.391 0.786 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.307 7.174 -1.280 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.852 7.003 -0.319 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.380 4.817 -1.358 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.880 4.895 -2.261 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.935 7.175 -2.538 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.554 5.661 -3.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.782 7.133 -4.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.702 5.745 -4.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.071 7.212 -3.690 1.00 0.00 H new ATOM 334 N SER A 26 -10.466 6.661 3.034 1.00 0.00 N ATOM 335 CA SER A 26 -9.834 7.667 3.879 1.00 0.00 C ATOM 336 C SER A 26 -8.601 7.097 4.574 1.00 0.00 C ATOM 337 O SER A 26 -7.531 7.705 4.561 1.00 0.00 O ATOM 338 CB SER A 26 -10.827 8.185 4.921 1.00 0.00 C ATOM 339 OG SER A 26 -11.387 7.118 5.667 1.00 0.00 O ATOM 0 H SER A 26 -11.459 6.518 3.220 1.00 0.00 H new ATOM 0 HA SER A 26 -9.521 8.495 3.243 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.323 8.879 5.594 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.622 8.742 4.425 1.00 0.00 H new ATOM 0 HG SER A 26 -12.017 7.476 6.327 1.00 0.00 H new ATOM 345 N HIS A 27 -8.761 5.925 5.180 1.00 0.00 N ATOM 346 CA HIS A 27 -7.661 5.271 5.881 1.00 0.00 C ATOM 347 C HIS A 27 -6.389 5.297 5.039 1.00 0.00 C ATOM 348 O HIS A 27 -5.375 5.867 5.445 1.00 0.00 O ATOM 349 CB HIS A 27 -8.032 3.828 6.221 1.00 0.00 C ATOM 350 CG HIS A 27 -8.920 3.704 7.421 1.00 0.00 C ATOM 351 ND1 HIS A 27 -9.710 2.600 7.663 1.00 0.00 N ATOM 352 CD2 HIS A 27 -9.138 4.554 8.452 1.00 0.00 C ATOM 353 CE1 HIS A 27 -10.378 2.777 8.789 1.00 0.00 C ATOM 354 NE2 HIS A 27 -10.048 3.955 9.288 1.00 0.00 N ATOM 0 H HIS A 27 -9.641 5.409 5.200 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.475 5.818 6.805 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.530 3.378 5.362 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.119 3.258 6.394 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.681 5.523 8.591 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.075 2.078 9.227 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.410 4.355 10.154 1.00 0.00 H new ATOM 362 N LEU A 28 -6.449 4.676 3.866 1.00 0.00 N ATOM 363 CA LEU A 28 -5.301 4.627 2.967 1.00 0.00 C ATOM 364 C LEU A 28 -4.737 6.024 2.727 1.00 0.00 C ATOM 365 O LEU A 28 -3.533 6.247 2.849 1.00 0.00 O ATOM 366 CB LEU A 28 -5.699 3.990 1.635 1.00 0.00 C ATOM 367 CG LEU A 28 -4.673 4.096 0.507 1.00 0.00 C ATOM 368 CD1 LEU A 28 -3.445 3.256 0.821 1.00 0.00 C ATOM 369 CD2 LEU A 28 -5.289 3.669 -0.818 1.00 0.00 C ATOM 0 H LEU A 28 -7.280 4.200 3.515 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.528 4.019 3.437 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.910 2.935 1.809 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.628 4.450 1.298 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.363 5.138 0.421 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.726 3.344 0.007 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.990 3.609 1.747 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.738 2.212 0.935 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.544 3.751 -1.609 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.628 2.636 -0.745 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.137 4.314 -1.050 1.00 0.00 H new ATOM 381 N ASN A 29 -5.616 6.961 2.388 1.00 0.00 N ATOM 382 CA ASN A 29 -5.206 8.337 2.133 1.00 0.00 C ATOM 383 C ASN A 29 -4.258 8.833 3.220 1.00 0.00 C ATOM 384 O ASN A 29 -3.153 9.292 2.932 1.00 0.00 O ATOM 385 CB ASN A 29 -6.431 9.250 2.053 1.00 0.00 C ATOM 386 CG ASN A 29 -6.181 10.481 1.204 1.00 0.00 C ATOM 387 OD1 ASN A 29 -5.111 10.635 0.614 1.00 0.00 O ATOM 388 ND2 ASN A 29 -7.169 11.366 1.139 1.00 0.00 N ATOM 0 H ASN A 29 -6.617 6.793 2.283 1.00 0.00 H new ATOM 0 HA ASN A 29 -4.680 8.362 1.179 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.271 8.691 1.639 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -6.717 9.558 3.059 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -7.058 12.214 0.584 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -8.039 11.197 1.644 1.00 0.00 H new ATOM 395 N GLN A 30 -4.698 8.735 4.471 1.00 0.00 N ATOM 396 CA GLN A 30 -3.888 9.174 5.601 1.00 0.00 C ATOM 397 C GLN A 30 -2.624 8.330 5.725 1.00 0.00 C ATOM 398 O GLN A 30 -1.599 8.799 6.220 1.00 0.00 O ATOM 399 CB GLN A 30 -4.698 9.094 6.897 1.00 0.00 C ATOM 400 CG GLN A 30 -3.922 9.533 8.127 1.00 0.00 C ATOM 401 CD GLN A 30 -4.546 9.040 9.418 1.00 0.00 C ATOM 402 OE1 GLN A 30 -4.145 8.009 9.960 1.00 0.00 O ATOM 403 NE2 GLN A 30 -5.532 9.775 9.918 1.00 0.00 N ATOM 0 H GLN A 30 -5.610 8.356 4.727 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.596 10.209 5.426 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.588 9.715 6.798 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.039 8.069 7.040 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.899 9.163 8.058 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.866 10.621 8.147 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.832 10.622 9.435 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.990 9.493 10.785 1.00 0.00 H new ATOM 412 N HIS A 31 -2.704 7.082 5.273 1.00 0.00 N ATOM 413 CA HIS A 31 -1.566 6.173 5.334 1.00 0.00 C ATOM 414 C HIS A 31 -0.471 6.607 4.364 1.00 0.00 C ATOM 415 O HIS A 31 0.680 6.792 4.756 1.00 0.00 O ATOM 416 CB HIS A 31 -2.009 4.745 5.014 1.00 0.00 C ATOM 417 CG HIS A 31 -0.936 3.911 4.386 1.00 0.00 C ATOM 418 ND1 HIS A 31 0.012 3.227 5.119 1.00 0.00 N ATOM 419 CD2 HIS A 31 -0.663 3.650 3.086 1.00 0.00 C ATOM 420 CE1 HIS A 31 0.821 2.584 4.296 1.00 0.00 C ATOM 421 NE2 HIS A 31 0.433 2.824 3.057 1.00 0.00 N ATOM 0 H HIS A 31 -3.545 6.678 4.861 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.163 6.203 6.346 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.342 4.262 5.933 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.868 4.782 4.344 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.078 3.219 6.137 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.207 4.023 2.230 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.658 1.967 4.587 1.00 0.00 H new ATOM 429 N GLN A 32 -0.839 6.767 3.097 1.00 0.00 N ATOM 430 CA GLN A 32 0.112 7.178 2.071 1.00 0.00 C ATOM 431 C GLN A 32 1.013 8.298 2.582 1.00 0.00 C ATOM 432 O GLN A 32 2.119 8.495 2.080 1.00 0.00 O ATOM 433 CB GLN A 32 -0.628 7.636 0.813 1.00 0.00 C ATOM 434 CG GLN A 32 -1.174 6.490 -0.022 1.00 0.00 C ATOM 435 CD GLN A 32 -2.225 6.942 -1.017 1.00 0.00 C ATOM 436 OE1 GLN A 32 -3.107 7.735 -0.689 1.00 0.00 O ATOM 437 NE2 GLN A 32 -2.135 6.439 -2.243 1.00 0.00 N ATOM 0 H GLN A 32 -1.789 6.618 2.756 1.00 0.00 H new ATOM 0 HA GLN A 32 0.735 6.319 1.824 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.452 8.288 1.103 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.049 8.231 0.200 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.353 6.013 -0.558 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.604 5.737 0.638 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.387 5.784 -2.472 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.814 6.708 -2.956 1.00 0.00 H new ATOM 446 N ARG A 33 0.531 9.028 3.582 1.00 0.00 N ATOM 447 CA ARG A 33 1.292 10.129 4.160 1.00 0.00 C ATOM 448 C ARG A 33 2.675 9.661 4.604 1.00 0.00 C ATOM 449 O ARG A 33 3.672 10.352 4.393 1.00 0.00 O ATOM 450 CB ARG A 33 0.539 10.730 5.349 1.00 0.00 C ATOM 451 CG ARG A 33 -0.785 11.371 4.970 1.00 0.00 C ATOM 452 CD ARG A 33 -1.228 12.390 6.008 1.00 0.00 C ATOM 453 NE ARG A 33 -0.268 13.480 6.150 1.00 0.00 N ATOM 454 CZ ARG A 33 -0.570 14.662 6.675 1.00 0.00 C ATOM 455 NH1 ARG A 33 -1.800 14.905 7.106 1.00 0.00 N ATOM 456 NH2 ARG A 33 0.359 15.605 6.770 1.00 0.00 N ATOM 0 H ARG A 33 -0.383 8.877 4.009 1.00 0.00 H new ATOM 0 HA ARG A 33 1.415 10.894 3.393 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.356 9.948 6.086 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.171 11.478 5.828 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.690 11.857 3.999 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.548 10.599 4.867 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.199 12.797 5.725 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.358 11.894 6.970 1.00 0.00 H new ATOM 0 HE ARG A 33 0.688 13.326 5.828 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.517 14.183 7.035 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.029 15.814 7.509 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.307 15.423 6.440 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.125 16.512 7.173 1.00 0.00 H new ATOM 470 N ILE A 34 2.726 8.484 5.219 1.00 0.00 N ATOM 471 CA ILE A 34 3.986 7.924 5.691 1.00 0.00 C ATOM 472 C ILE A 34 5.053 7.975 4.603 1.00 0.00 C ATOM 473 O ILE A 34 6.246 8.074 4.892 1.00 0.00 O ATOM 474 CB ILE A 34 3.814 6.466 6.158 1.00 0.00 C ATOM 475 CG1 ILE A 34 3.564 5.550 4.959 1.00 0.00 C ATOM 476 CG2 ILE A 34 2.673 6.362 7.159 1.00 0.00 C ATOM 477 CD1 ILE A 34 3.436 4.089 5.331 1.00 0.00 C ATOM 0 H ILE A 34 1.910 7.900 5.402 1.00 0.00 H new ATOM 0 HA ILE A 34 4.304 8.533 6.537 1.00 0.00 H new ATOM 0 HB ILE A 34 4.733 6.146 6.650 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.653 5.869 4.452 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.382 5.665 4.247 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.564 5.326 7.480 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.890 6.989 8.024 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.747 6.697 6.691 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.260 3.499 4.432 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.356 3.754 5.811 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.600 3.961 6.019 1.00 0.00 H new ATOM 489 N HIS A 35 4.615 7.907 3.349 1.00 0.00 N ATOM 490 CA HIS A 35 5.533 7.948 2.216 1.00 0.00 C ATOM 491 C HIS A 35 5.676 9.371 1.684 1.00 0.00 C ATOM 492 O HIS A 35 6.740 9.762 1.205 1.00 0.00 O ATOM 493 CB HIS A 35 5.044 7.021 1.103 1.00 0.00 C ATOM 494 CG HIS A 35 4.638 5.664 1.589 1.00 0.00 C ATOM 495 ND1 HIS A 35 5.535 4.747 2.097 1.00 0.00 N ATOM 496 CD2 HIS A 35 3.423 5.069 1.644 1.00 0.00 C ATOM 497 CE1 HIS A 35 4.890 3.648 2.442 1.00 0.00 C ATOM 498 NE2 HIS A 35 3.607 3.817 2.178 1.00 0.00 N ATOM 0 H HIS A 35 3.631 7.823 3.092 1.00 0.00 H new ATOM 0 HA HIS A 35 6.510 7.608 2.559 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.196 7.486 0.600 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.834 6.911 0.360 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.540 4.895 2.191 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.484 5.499 1.327 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.336 2.761 2.868 1.00 0.00 H new ATOM 506 N THR A 36 4.595 10.141 1.769 1.00 0.00 N ATOM 507 CA THR A 36 4.599 11.519 1.295 1.00 0.00 C ATOM 508 C THR A 36 5.664 12.343 2.009 1.00 0.00 C ATOM 509 O THR A 36 5.658 12.455 3.234 1.00 0.00 O ATOM 510 CB THR A 36 3.227 12.187 1.498 1.00 0.00 C ATOM 511 OG1 THR A 36 2.221 11.471 0.773 1.00 0.00 O ATOM 512 CG2 THR A 36 3.257 13.637 1.037 1.00 0.00 C ATOM 0 H THR A 36 3.706 9.833 2.162 1.00 0.00 H new ATOM 0 HA THR A 36 4.824 11.486 0.229 1.00 0.00 H new ATOM 0 HB THR A 36 2.991 12.166 2.562 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.149 10.560 1.127 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.277 14.088 1.190 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.003 14.186 1.612 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.513 13.677 -0.022 1.00 0.00 H new ATOM 520 N GLY A 37 6.578 12.920 1.235 1.00 0.00 N ATOM 521 CA GLY A 37 7.637 13.728 1.812 1.00 0.00 C ATOM 522 C GLY A 37 8.601 12.909 2.647 1.00 0.00 C ATOM 523 O GLY A 37 8.332 12.622 3.813 1.00 0.00 O ATOM 0 H GLY A 37 6.604 12.842 0.218 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.186 14.226 1.013 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.197 14.509 2.432 1.00 0.00 H new ATOM 527 N GLU A 38 9.726 12.532 2.049 1.00 0.00 N ATOM 528 CA GLU A 38 10.732 11.738 2.746 1.00 0.00 C ATOM 529 C GLU A 38 11.735 12.639 3.462 1.00 0.00 C ATOM 530 O GLU A 38 12.826 12.899 2.955 1.00 0.00 O ATOM 531 CB GLU A 38 11.464 10.823 1.762 1.00 0.00 C ATOM 532 CG GLU A 38 12.215 11.575 0.675 1.00 0.00 C ATOM 533 CD GLU A 38 12.331 10.779 -0.610 1.00 0.00 C ATOM 534 OE1 GLU A 38 11.439 9.947 -0.877 1.00 0.00 O ATOM 535 OE2 GLU A 38 13.316 10.988 -1.349 1.00 0.00 O ATOM 0 H GLU A 38 9.964 12.763 1.084 1.00 0.00 H new ATOM 0 HA GLU A 38 10.223 11.125 3.490 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.168 10.199 2.313 1.00 0.00 H new ATOM 0 HB3 GLU A 38 10.742 10.153 1.296 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.705 12.516 0.470 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.213 11.825 1.035 1.00 0.00 H new ATOM 542 N LYS A 39 11.356 13.112 4.644 1.00 0.00 N ATOM 543 CA LYS A 39 12.220 13.983 5.432 1.00 0.00 C ATOM 544 C LYS A 39 12.362 13.462 6.859 1.00 0.00 C ATOM 545 O LYS A 39 11.767 13.988 7.799 1.00 0.00 O ATOM 546 CB LYS A 39 11.662 15.408 5.451 1.00 0.00 C ATOM 547 CG LYS A 39 12.480 16.370 6.295 1.00 0.00 C ATOM 548 CD LYS A 39 11.898 17.773 6.263 1.00 0.00 C ATOM 549 CE LYS A 39 12.921 18.812 6.696 1.00 0.00 C ATOM 550 NZ LYS A 39 12.635 20.151 6.110 1.00 0.00 N ATOM 0 H LYS A 39 10.456 12.907 5.078 1.00 0.00 H new ATOM 0 HA LYS A 39 13.206 13.992 4.967 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.615 15.784 4.429 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.640 15.384 5.830 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.515 16.013 7.324 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.507 16.393 5.930 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.551 18.001 5.255 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.028 17.822 6.918 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.926 18.885 7.784 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.917 18.489 6.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.355 20.831 6.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.655 20.087 5.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.695 20.472 6.419 1.00 0.00 H new ATOM 564 N PRO A 40 13.170 12.405 7.026 1.00 0.00 N ATOM 565 CA PRO A 40 13.411 11.791 8.336 1.00 0.00 C ATOM 566 C PRO A 40 14.233 12.689 9.254 1.00 0.00 C ATOM 567 O PRO A 40 15.218 13.293 8.828 1.00 0.00 O ATOM 568 CB PRO A 40 14.189 10.519 7.994 1.00 0.00 C ATOM 569 CG PRO A 40 14.851 10.818 6.693 1.00 0.00 C ATOM 570 CD PRO A 40 13.912 11.727 5.950 1.00 0.00 C ATOM 0 HA PRO A 40 12.483 11.606 8.877 1.00 0.00 H new ATOM 0 HB2 PRO A 40 14.922 10.283 8.766 1.00 0.00 H new ATOM 0 HB3 PRO A 40 13.525 9.659 7.912 1.00 0.00 H new ATOM 0 HG2 PRO A 40 15.817 11.298 6.848 1.00 0.00 H new ATOM 0 HG3 PRO A 40 15.036 9.903 6.130 1.00 0.00 H new ATOM 0 HD2 PRO A 40 14.452 12.438 5.325 1.00 0.00 H new ATOM 0 HD3 PRO A 40 13.246 11.167 5.294 1.00 0.00 H new ATOM 578 N SER A 41 13.823 12.771 10.516 1.00 0.00 N ATOM 579 CA SER A 41 14.521 13.598 11.494 1.00 0.00 C ATOM 580 C SER A 41 15.310 12.733 12.471 1.00 0.00 C ATOM 581 O SER A 41 14.738 12.082 13.345 1.00 0.00 O ATOM 582 CB SER A 41 13.524 14.472 12.258 1.00 0.00 C ATOM 583 OG SER A 41 14.173 15.576 12.863 1.00 0.00 O ATOM 0 H SER A 41 13.012 12.275 10.885 1.00 0.00 H new ATOM 0 HA SER A 41 15.220 14.240 10.958 1.00 0.00 H new ATOM 0 HB2 SER A 41 12.752 14.829 11.577 1.00 0.00 H new ATOM 0 HB3 SER A 41 13.024 13.876 13.022 1.00 0.00 H new ATOM 0 HG SER A 41 13.514 16.120 13.343 1.00 0.00 H new ATOM 589 N GLY A 42 16.631 12.732 12.317 1.00 0.00 N ATOM 590 CA GLY A 42 17.479 11.944 13.193 1.00 0.00 C ATOM 591 C GLY A 42 17.384 10.458 12.909 1.00 0.00 C ATOM 592 O GLY A 42 16.316 9.932 12.594 1.00 0.00 O ATOM 0 H GLY A 42 17.129 13.262 11.602 1.00 0.00 H new ATOM 0 HA2 GLY A 42 18.514 12.267 13.079 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.199 12.131 14.230 1.00 0.00 H new ATOM 596 N PRO A 43 18.521 9.756 13.019 1.00 0.00 N ATOM 597 CA PRO A 43 18.588 8.312 12.775 1.00 0.00 C ATOM 598 C PRO A 43 17.872 7.508 13.855 1.00 0.00 C ATOM 599 O PRO A 43 17.665 7.992 14.968 1.00 0.00 O ATOM 600 CB PRO A 43 20.090 8.017 12.796 1.00 0.00 C ATOM 601 CG PRO A 43 20.676 9.099 13.636 1.00 0.00 C ATOM 602 CD PRO A 43 19.831 10.318 13.391 1.00 0.00 C ATOM 0 HA PRO A 43 18.099 8.034 11.842 1.00 0.00 H new ATOM 0 HB2 PRO A 43 20.294 7.033 13.218 1.00 0.00 H new ATOM 0 HB3 PRO A 43 20.509 8.026 11.790 1.00 0.00 H new ATOM 0 HG2 PRO A 43 20.666 8.823 14.690 1.00 0.00 H new ATOM 0 HG3 PRO A 43 21.715 9.284 13.365 1.00 0.00 H new ATOM 0 HD2 PRO A 43 19.762 10.944 14.280 1.00 0.00 H new ATOM 0 HD3 PRO A 43 20.243 10.939 12.595 1.00 0.00 H new ATOM 610 N SER A 44 17.497 6.278 13.520 1.00 0.00 N ATOM 611 CA SER A 44 16.801 5.408 14.461 1.00 0.00 C ATOM 612 C SER A 44 16.924 3.946 14.042 1.00 0.00 C ATOM 613 O SER A 44 16.898 3.625 12.854 1.00 0.00 O ATOM 614 CB SER A 44 15.326 5.801 14.556 1.00 0.00 C ATOM 615 OG SER A 44 14.591 4.847 15.305 1.00 0.00 O ATOM 0 H SER A 44 17.663 5.861 12.604 1.00 0.00 H new ATOM 0 HA SER A 44 17.265 5.527 15.440 1.00 0.00 H new ATOM 0 HB2 SER A 44 15.237 6.782 15.023 1.00 0.00 H new ATOM 0 HB3 SER A 44 14.904 5.886 13.555 1.00 0.00 H new ATOM 0 HG SER A 44 13.652 5.122 15.353 1.00 0.00 H new ATOM 621 N SER A 45 17.058 3.064 15.027 1.00 0.00 N ATOM 622 CA SER A 45 17.189 1.636 14.762 1.00 0.00 C ATOM 623 C SER A 45 15.821 0.995 14.549 1.00 0.00 C ATOM 624 O SER A 45 14.848 1.345 15.217 1.00 0.00 O ATOM 625 CB SER A 45 17.913 0.945 15.919 1.00 0.00 C ATOM 626 OG SER A 45 19.310 1.174 15.855 1.00 0.00 O ATOM 0 H SER A 45 17.079 3.313 16.016 1.00 0.00 H new ATOM 0 HA SER A 45 17.775 1.513 13.851 1.00 0.00 H new ATOM 0 HB2 SER A 45 17.524 1.314 16.868 1.00 0.00 H new ATOM 0 HB3 SER A 45 17.715 -0.126 15.888 1.00 0.00 H new ATOM 0 HG SER A 45 19.750 0.724 16.606 1.00 0.00 H new ATOM 632 N GLY A 46 15.754 0.054 13.612 1.00 0.00 N ATOM 633 CA GLY A 46 14.502 -0.621 13.327 1.00 0.00 C ATOM 634 C GLY A 46 14.551 -1.411 12.034 1.00 0.00 C ATOM 635 O GLY A 46 14.119 -2.563 12.020 1.00 0.00 O ATOM 0 H GLY A 46 16.545 -0.253 13.045 1.00 0.00 H new ATOM 0 HA2 GLY A 46 14.259 -1.292 14.151 1.00 0.00 H new ATOM 0 HA3 GLY A 46 13.701 0.116 13.269 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 2.087 2.665 1.791 1.00 0.00 ZN