USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 279 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 28 HIS HE2 : A 28 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 181 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 HIS : no HD1:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -3.39! C(o=-3.4!,f=-8!) USER MOD Single : A 16 HIS :FLIP no HD1:sc= -0.795 F(o=-1.6,f=-0.8) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -37:sc= 0.749 USER MOD Single : A 19 SER OG : rot 180:sc= -0.158 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.961 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= -0.0192 (180deg=-0.0192) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -20.880 -21.323 -11.801 1.00 0.00 N ATOM 2 CA GLY A 1 -20.917 -19.883 -11.975 1.00 0.00 C ATOM 3 C GLY A 1 -20.123 -19.149 -10.913 1.00 0.00 C ATOM 4 O GLY A 1 -18.925 -19.385 -10.751 1.00 0.00 O ATOM 0 H1 GLY A 1 -21.438 -21.778 -12.552 1.00 0.00 H new ATOM 0 H2 GLY A 1 -19.895 -21.654 -11.852 1.00 0.00 H new ATOM 0 H3 GLY A 1 -21.281 -21.571 -10.874 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -20.523 -19.629 -12.959 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -21.953 -19.544 -11.949 1.00 0.00 H new ATOM 8 N SER A 2 -20.789 -18.257 -10.188 1.00 0.00 N ATOM 9 CA SER A 2 -20.136 -17.482 -9.139 1.00 0.00 C ATOM 10 C SER A 2 -19.703 -18.385 -7.987 1.00 0.00 C ATOM 11 O SER A 2 -20.438 -18.567 -7.017 1.00 0.00 O ATOM 12 CB SER A 2 -21.075 -16.391 -8.622 1.00 0.00 C ATOM 13 OG SER A 2 -21.192 -15.333 -9.557 1.00 0.00 O ATOM 0 H SER A 2 -21.781 -18.053 -10.307 1.00 0.00 H new ATOM 0 HA SER A 2 -19.248 -17.015 -9.565 1.00 0.00 H new ATOM 0 HB2 SER A 2 -22.059 -16.817 -8.425 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.700 -16.003 -7.675 1.00 0.00 H new ATOM 0 HG SER A 2 -21.799 -14.650 -9.203 1.00 0.00 H new ATOM 19 N SER A 3 -18.504 -18.946 -8.103 1.00 0.00 N ATOM 20 CA SER A 3 -17.973 -19.833 -7.074 1.00 0.00 C ATOM 21 C SER A 3 -17.961 -19.141 -5.714 1.00 0.00 C ATOM 22 O SER A 3 -18.273 -17.956 -5.605 1.00 0.00 O ATOM 23 CB SER A 3 -16.558 -20.285 -7.441 1.00 0.00 C ATOM 24 OG SER A 3 -16.584 -21.242 -8.486 1.00 0.00 O ATOM 0 H SER A 3 -17.882 -18.802 -8.899 1.00 0.00 H new ATOM 0 HA SER A 3 -18.622 -20.707 -7.012 1.00 0.00 H new ATOM 0 HB2 SER A 3 -15.965 -19.423 -7.748 1.00 0.00 H new ATOM 0 HB3 SER A 3 -16.070 -20.712 -6.565 1.00 0.00 H new ATOM 0 HG SER A 3 -15.668 -21.514 -8.704 1.00 0.00 H new ATOM 30 N GLY A 4 -17.597 -19.891 -4.678 1.00 0.00 N ATOM 31 CA GLY A 4 -17.551 -19.335 -3.339 1.00 0.00 C ATOM 32 C GLY A 4 -16.332 -18.462 -3.115 1.00 0.00 C ATOM 33 O GLY A 4 -15.620 -18.621 -2.124 1.00 0.00 O ATOM 0 H GLY A 4 -17.333 -20.874 -4.743 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -18.452 -18.748 -3.162 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -17.551 -20.147 -2.612 1.00 0.00 H new ATOM 37 N SER A 5 -16.091 -17.538 -4.040 1.00 0.00 N ATOM 38 CA SER A 5 -14.946 -16.640 -3.942 1.00 0.00 C ATOM 39 C SER A 5 -14.906 -15.957 -2.578 1.00 0.00 C ATOM 40 O SER A 5 -15.845 -15.260 -2.193 1.00 0.00 O ATOM 41 CB SER A 5 -15.001 -15.587 -5.051 1.00 0.00 C ATOM 42 OG SER A 5 -14.945 -16.191 -6.331 1.00 0.00 O ATOM 0 H SER A 5 -16.673 -17.392 -4.865 1.00 0.00 H new ATOM 0 HA SER A 5 -14.039 -17.233 -4.058 1.00 0.00 H new ATOM 0 HB2 SER A 5 -15.919 -15.006 -4.960 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.170 -14.891 -4.937 1.00 0.00 H new ATOM 0 HG SER A 5 -14.983 -15.497 -7.022 1.00 0.00 H new ATOM 48 N SER A 6 -13.812 -16.163 -1.852 1.00 0.00 N ATOM 49 CA SER A 6 -13.650 -15.571 -0.529 1.00 0.00 C ATOM 50 C SER A 6 -13.486 -14.058 -0.627 1.00 0.00 C ATOM 51 O SER A 6 -14.186 -13.301 0.044 1.00 0.00 O ATOM 52 CB SER A 6 -12.441 -16.182 0.181 1.00 0.00 C ATOM 53 OG SER A 6 -12.572 -16.083 1.589 1.00 0.00 O ATOM 0 H SER A 6 -13.025 -16.735 -2.157 1.00 0.00 H new ATOM 0 HA SER A 6 -14.549 -15.784 0.050 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.338 -17.229 -0.105 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.532 -15.673 -0.139 1.00 0.00 H new ATOM 0 HG SER A 6 -11.787 -16.482 2.019 1.00 0.00 H new ATOM 59 N GLY A 7 -12.555 -13.623 -1.471 1.00 0.00 N ATOM 60 CA GLY A 7 -12.314 -12.202 -1.643 1.00 0.00 C ATOM 61 C GLY A 7 -11.036 -11.919 -2.407 1.00 0.00 C ATOM 62 O GLY A 7 -10.127 -12.750 -2.441 1.00 0.00 O ATOM 0 H GLY A 7 -11.963 -14.230 -2.039 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -13.156 -11.755 -2.172 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.262 -11.724 -0.665 1.00 0.00 H new ATOM 66 N HIS A 8 -10.965 -10.744 -3.024 1.00 0.00 N ATOM 67 CA HIS A 8 -9.789 -10.354 -3.793 1.00 0.00 C ATOM 68 C HIS A 8 -9.016 -9.248 -3.080 1.00 0.00 C ATOM 69 O HIS A 8 -9.423 -8.086 -3.089 1.00 0.00 O ATOM 70 CB HIS A 8 -10.199 -9.885 -5.190 1.00 0.00 C ATOM 71 CG HIS A 8 -11.055 -10.870 -5.924 1.00 0.00 C ATOM 72 ND1 HIS A 8 -12.185 -10.508 -6.627 1.00 0.00 N ATOM 73 CD2 HIS A 8 -10.942 -12.212 -6.063 1.00 0.00 C ATOM 74 CE1 HIS A 8 -12.730 -11.584 -7.166 1.00 0.00 C ATOM 75 NE2 HIS A 8 -11.994 -12.632 -6.839 1.00 0.00 N ATOM 0 H HIS A 8 -11.708 -10.045 -3.006 1.00 0.00 H new ATOM 0 HA HIS A 8 -9.141 -11.226 -3.886 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -10.737 -8.941 -5.104 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -9.301 -9.688 -5.776 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -10.168 -12.836 -5.642 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -13.625 -11.604 -7.771 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -12.178 -13.596 -7.118 1.00 0.00 H new ATOM 83 N LEU A 9 -7.899 -9.618 -2.462 1.00 0.00 N ATOM 84 CA LEU A 9 -7.069 -8.659 -1.743 1.00 0.00 C ATOM 85 C LEU A 9 -6.031 -8.034 -2.670 1.00 0.00 C ATOM 86 O LEU A 9 -5.667 -8.616 -3.692 1.00 0.00 O ATOM 87 CB LEU A 9 -6.371 -9.340 -0.564 1.00 0.00 C ATOM 88 CG LEU A 9 -7.172 -9.417 0.736 1.00 0.00 C ATOM 89 CD1 LEU A 9 -7.394 -8.025 1.309 1.00 0.00 C ATOM 90 CD2 LEU A 9 -8.502 -10.118 0.503 1.00 0.00 C ATOM 0 H LEU A 9 -7.548 -10.576 -2.445 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.717 -7.868 -1.366 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.103 -10.353 -0.863 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.440 -8.810 -0.363 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.600 -9.999 1.459 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.966 -8.099 2.234 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.431 -7.558 1.514 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.945 -7.419 0.590 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.058 -10.163 1.439 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -9.081 -9.564 -0.236 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.321 -11.129 0.139 1.00 0.00 H new ATOM 102 N TYR A 10 -5.558 -6.847 -2.305 1.00 0.00 N ATOM 103 CA TYR A 10 -4.562 -6.144 -3.105 1.00 0.00 C ATOM 104 C TYR A 10 -3.170 -6.295 -2.498 1.00 0.00 C ATOM 105 O TYR A 10 -3.008 -6.281 -1.277 1.00 0.00 O ATOM 106 CB TYR A 10 -4.923 -4.661 -3.217 1.00 0.00 C ATOM 107 CG TYR A 10 -6.061 -4.386 -4.174 1.00 0.00 C ATOM 108 CD1 TYR A 10 -7.368 -4.728 -3.846 1.00 0.00 C ATOM 109 CD2 TYR A 10 -5.830 -3.787 -5.406 1.00 0.00 C ATOM 110 CE1 TYR A 10 -8.411 -4.479 -4.717 1.00 0.00 C ATOM 111 CE2 TYR A 10 -6.867 -3.533 -6.282 1.00 0.00 C ATOM 112 CZ TYR A 10 -8.156 -3.881 -5.934 1.00 0.00 C ATOM 113 OH TYR A 10 -9.191 -3.632 -6.805 1.00 0.00 O ATOM 0 H TYR A 10 -5.848 -6.352 -1.461 1.00 0.00 H new ATOM 0 HA TYR A 10 -4.554 -6.587 -4.101 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.191 -4.285 -2.230 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.044 -4.105 -3.542 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.571 -5.196 -2.894 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.822 -3.515 -5.683 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.421 -4.751 -4.447 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.670 -3.064 -7.235 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.841 -3.206 -7.615 1.00 0.00 H new ATOM 123 N TYR A 11 -2.169 -6.438 -3.359 1.00 0.00 N ATOM 124 CA TYR A 11 -0.791 -6.594 -2.910 1.00 0.00 C ATOM 125 C TYR A 11 -0.027 -5.279 -3.031 1.00 0.00 C ATOM 126 O TYR A 11 0.182 -4.768 -4.131 1.00 0.00 O ATOM 127 CB TYR A 11 -0.088 -7.682 -3.722 1.00 0.00 C ATOM 128 CG TYR A 11 -0.984 -8.847 -4.077 1.00 0.00 C ATOM 129 CD1 TYR A 11 -1.436 -9.725 -3.100 1.00 0.00 C ATOM 130 CD2 TYR A 11 -1.379 -9.069 -5.391 1.00 0.00 C ATOM 131 CE1 TYR A 11 -2.255 -10.791 -3.421 1.00 0.00 C ATOM 132 CE2 TYR A 11 -2.198 -10.132 -5.721 1.00 0.00 C ATOM 133 CZ TYR A 11 -2.633 -10.990 -4.732 1.00 0.00 C ATOM 134 OH TYR A 11 -3.449 -12.049 -5.055 1.00 0.00 O ATOM 0 H TYR A 11 -2.286 -6.449 -4.372 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.808 -6.888 -1.861 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.304 -7.243 -4.640 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.767 -8.051 -3.155 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.142 -9.572 -2.072 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.040 -8.399 -6.167 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.597 -11.465 -2.649 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.496 -10.290 -6.747 1.00 0.00 H new ATOM 0 HH TYR A 11 -3.622 -12.046 -6.020 1.00 0.00 H new ATOM 144 N CYS A 12 0.389 -4.737 -1.891 1.00 0.00 N ATOM 145 CA CYS A 12 1.131 -3.482 -1.867 1.00 0.00 C ATOM 146 C CYS A 12 2.182 -3.450 -2.973 1.00 0.00 C ATOM 147 O CYS A 12 2.631 -4.493 -3.447 1.00 0.00 O ATOM 148 CB CYS A 12 1.802 -3.288 -0.505 1.00 0.00 C ATOM 149 SG CYS A 12 3.011 -1.927 -0.459 1.00 0.00 S ATOM 0 H CYS A 12 0.225 -5.147 -0.972 1.00 0.00 H new ATOM 0 HA CYS A 12 0.426 -2.668 -2.037 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.032 -3.101 0.244 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.303 -4.214 -0.223 1.00 0.00 H new ATOM 154 N SER A 13 2.568 -2.244 -3.379 1.00 0.00 N ATOM 155 CA SER A 13 3.563 -2.075 -4.431 1.00 0.00 C ATOM 156 C SER A 13 4.955 -2.445 -3.928 1.00 0.00 C ATOM 157 O SER A 13 5.582 -3.376 -4.433 1.00 0.00 O ATOM 158 CB SER A 13 3.559 -0.632 -4.939 1.00 0.00 C ATOM 159 OG SER A 13 2.286 -0.274 -5.447 1.00 0.00 O ATOM 0 H SER A 13 2.207 -1.371 -2.995 1.00 0.00 H new ATOM 0 HA SER A 13 3.303 -2.743 -5.252 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.834 0.043 -4.128 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.311 -0.516 -5.719 1.00 0.00 H new ATOM 0 HG SER A 13 2.309 0.653 -5.764 1.00 0.00 H new ATOM 165 N GLN A 14 5.431 -1.708 -2.929 1.00 0.00 N ATOM 166 CA GLN A 14 6.749 -1.958 -2.357 1.00 0.00 C ATOM 167 C GLN A 14 6.818 -3.349 -1.736 1.00 0.00 C ATOM 168 O GLN A 14 7.576 -4.207 -2.190 1.00 0.00 O ATOM 169 CB GLN A 14 7.080 -0.899 -1.304 1.00 0.00 C ATOM 170 CG GLN A 14 7.756 0.337 -1.876 1.00 0.00 C ATOM 171 CD GLN A 14 8.454 1.164 -0.814 1.00 0.00 C ATOM 172 OE1 GLN A 14 8.446 0.814 0.366 1.00 0.00 O ATOM 173 NE2 GLN A 14 9.062 2.269 -1.229 1.00 0.00 N ATOM 0 H GLN A 14 4.924 -0.934 -2.500 1.00 0.00 H new ATOM 0 HA GLN A 14 7.483 -1.903 -3.161 1.00 0.00 H new ATOM 0 HB2 GLN A 14 6.161 -0.600 -0.800 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.729 -1.341 -0.548 1.00 0.00 H new ATOM 0 HG2 GLN A 14 8.482 0.033 -2.630 1.00 0.00 H new ATOM 0 HG3 GLN A 14 7.012 0.953 -2.380 1.00 0.00 H new ATOM 0 HE21 GLN A 14 9.043 2.521 -2.217 1.00 0.00 H new ATOM 0 HE22 GLN A 14 9.548 2.866 -0.560 1.00 0.00 H new ATOM 182 N CYS A 15 6.022 -3.567 -0.694 1.00 0.00 N ATOM 183 CA CYS A 15 5.993 -4.853 -0.009 1.00 0.00 C ATOM 184 C CYS A 15 4.807 -5.692 -0.477 1.00 0.00 C ATOM 185 O CYS A 15 4.006 -5.249 -1.300 1.00 0.00 O ATOM 186 CB CYS A 15 5.920 -4.647 1.505 1.00 0.00 C ATOM 187 SG CYS A 15 4.306 -4.043 2.096 1.00 0.00 S ATOM 0 H CYS A 15 5.388 -2.869 -0.306 1.00 0.00 H new ATOM 0 HA CYS A 15 6.912 -5.387 -0.252 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.146 -5.591 2.001 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.692 -3.938 1.802 1.00 0.00 H new ATOM 192 N HIS A 16 4.702 -6.906 0.054 1.00 0.00 N ATOM 193 CA HIS A 16 3.614 -7.807 -0.309 1.00 0.00 C ATOM 194 C HIS A 16 2.568 -7.870 0.801 1.00 0.00 C ATOM 195 O HIS A 16 2.087 -8.947 1.154 1.00 0.00 O ATOM 196 CB HIS A 16 4.157 -9.208 -0.594 1.00 0.00 C ATOM 197 CG HIS A 16 4.495 -9.982 0.643 1.00 0.00 C ATOM 198 ND1 HIS A 16 4.893 -9.565 1.868 1.00 0.00 N flip ATOM 199 CD2 HIS A 16 4.443 -11.359 0.707 1.00 0.00 C flip ATOM 200 CE1 HIS A 16 5.071 -10.685 2.641 1.00 0.00 C flip ATOM 201 NE2 HIS A 16 4.793 -11.755 1.917 1.00 0.00 N flip ATOM 0 H HIS A 16 5.357 -7.288 0.737 1.00 0.00 H new ATOM 0 HA HIS A 16 3.139 -7.419 -1.210 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.418 -9.765 -1.171 1.00 0.00 H new ATOM 0 HB3 HIS A 16 5.049 -9.124 -1.215 1.00 0.00 H new ATOM 0 HD2 HIS A 16 4.160 -12.011 -0.106 1.00 0.00 H new ATOM 0 HE1 HIS A 16 5.387 -10.691 3.674 1.00 0.00 H new ATOM 0 HE2 HIS A 16 4.841 -12.722 2.238 1.00 0.00 H new ATOM 209 N TYR A 17 2.222 -6.710 1.346 1.00 0.00 N ATOM 210 CA TYR A 17 1.236 -6.633 2.418 1.00 0.00 C ATOM 211 C TYR A 17 -0.168 -6.439 1.853 1.00 0.00 C ATOM 212 O TYR A 17 -0.463 -5.420 1.229 1.00 0.00 O ATOM 213 CB TYR A 17 1.577 -5.488 3.372 1.00 0.00 C ATOM 214 CG TYR A 17 0.434 -5.096 4.281 1.00 0.00 C ATOM 215 CD1 TYR A 17 0.144 -5.834 5.423 1.00 0.00 C ATOM 216 CD2 TYR A 17 -0.358 -3.990 3.998 1.00 0.00 C ATOM 217 CE1 TYR A 17 -0.899 -5.481 6.256 1.00 0.00 C ATOM 218 CE2 TYR A 17 -1.403 -3.629 4.827 1.00 0.00 C ATOM 219 CZ TYR A 17 -1.670 -4.377 5.954 1.00 0.00 C ATOM 220 OH TYR A 17 -2.710 -4.021 6.781 1.00 0.00 O ATOM 0 H TYR A 17 2.609 -5.810 1.064 1.00 0.00 H new ATOM 0 HA TYR A 17 1.260 -7.574 2.968 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.433 -5.777 3.982 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.881 -4.619 2.789 1.00 0.00 H new ATOM 0 HD1 TYR A 17 0.745 -6.699 5.663 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.153 -3.403 3.115 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -1.110 -6.066 7.139 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.008 -2.765 4.593 1.00 0.00 H new ATOM 0 HH TYR A 17 -3.151 -3.221 6.426 1.00 0.00 H new ATOM 230 N SER A 18 -1.031 -7.424 2.078 1.00 0.00 N ATOM 231 CA SER A 18 -2.404 -7.365 1.590 1.00 0.00 C ATOM 232 C SER A 18 -3.364 -6.988 2.714 1.00 0.00 C ATOM 233 O SER A 18 -3.339 -7.582 3.792 1.00 0.00 O ATOM 234 CB SER A 18 -2.811 -8.710 0.985 1.00 0.00 C ATOM 235 OG SER A 18 -2.429 -8.793 -0.377 1.00 0.00 O ATOM 0 H SER A 18 -0.804 -8.273 2.595 1.00 0.00 H new ATOM 0 HA SER A 18 -2.457 -6.597 0.818 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.346 -9.520 1.546 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.890 -8.840 1.072 1.00 0.00 H new ATOM 0 HG SER A 18 -2.550 -7.919 -0.804 1.00 0.00 H new ATOM 241 N SER A 19 -4.211 -5.997 2.454 1.00 0.00 N ATOM 242 CA SER A 19 -5.178 -5.537 3.444 1.00 0.00 C ATOM 243 C SER A 19 -6.496 -5.154 2.779 1.00 0.00 C ATOM 244 O SER A 19 -6.513 -4.437 1.778 1.00 0.00 O ATOM 245 CB SER A 19 -4.618 -4.342 4.218 1.00 0.00 C ATOM 246 OG SER A 19 -4.821 -3.133 3.506 1.00 0.00 O ATOM 0 H SER A 19 -4.247 -5.497 1.566 1.00 0.00 H new ATOM 0 HA SER A 19 -5.366 -6.355 4.139 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.100 -4.278 5.194 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.553 -4.488 4.397 1.00 0.00 H new ATOM 0 HG SER A 19 -4.456 -2.384 4.022 1.00 0.00 H new ATOM 252 N ILE A 20 -7.598 -5.638 3.342 1.00 0.00 N ATOM 253 CA ILE A 20 -8.921 -5.346 2.805 1.00 0.00 C ATOM 254 C ILE A 20 -9.159 -3.842 2.715 1.00 0.00 C ATOM 255 O ILE A 20 -8.517 -3.058 3.414 1.00 0.00 O ATOM 256 CB ILE A 20 -10.030 -5.979 3.666 1.00 0.00 C ATOM 257 CG1 ILE A 20 -10.442 -5.024 4.788 1.00 0.00 C ATOM 258 CG2 ILE A 20 -9.563 -7.308 4.239 1.00 0.00 C ATOM 259 CD1 ILE A 20 -9.323 -4.713 5.758 1.00 0.00 C ATOM 0 H ILE A 20 -7.601 -6.234 4.170 1.00 0.00 H new ATOM 0 HA ILE A 20 -8.957 -5.777 1.805 1.00 0.00 H new ATOM 0 HB ILE A 20 -10.899 -6.164 3.034 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -10.800 -4.093 4.349 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -11.277 -5.460 5.337 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -10.358 -7.742 4.845 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -9.315 -7.988 3.424 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.681 -7.147 4.859 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -9.687 -4.031 6.526 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -8.980 -5.636 6.225 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.496 -4.248 5.222 1.00 0.00 H new ATOM 271 N THR A 21 -10.086 -3.446 1.848 1.00 0.00 N ATOM 272 CA THR A 21 -10.409 -2.037 1.667 1.00 0.00 C ATOM 273 C THR A 21 -9.257 -1.289 1.006 1.00 0.00 C ATOM 274 O THR A 21 -8.769 -0.288 1.533 1.00 0.00 O ATOM 275 CB THR A 21 -10.744 -1.359 3.009 1.00 0.00 C ATOM 276 OG1 THR A 21 -11.705 -2.141 3.726 1.00 0.00 O ATOM 277 CG2 THR A 21 -11.289 0.044 2.786 1.00 0.00 C ATOM 0 H THR A 21 -10.626 -4.082 1.261 1.00 0.00 H new ATOM 0 HA THR A 21 -11.285 -1.995 1.020 1.00 0.00 H new ATOM 0 HB THR A 21 -9.827 -1.286 3.593 1.00 0.00 H new ATOM 0 HG1 THR A 21 -11.911 -1.704 4.579 1.00 0.00 H new ATOM 0 HG21 THR A 21 -11.518 0.502 3.748 1.00 0.00 H new ATOM 0 HG22 THR A 21 -10.544 0.645 2.266 1.00 0.00 H new ATOM 0 HG23 THR A 21 -12.196 -0.009 2.184 1.00 0.00 H new ATOM 285 N LYS A 22 -8.825 -1.779 -0.150 1.00 0.00 N ATOM 286 CA LYS A 22 -7.730 -1.157 -0.885 1.00 0.00 C ATOM 287 C LYS A 22 -7.842 0.364 -0.842 1.00 0.00 C ATOM 288 O LYS A 22 -6.842 1.065 -0.688 1.00 0.00 O ATOM 289 CB LYS A 22 -7.725 -1.638 -2.338 1.00 0.00 C ATOM 290 CG LYS A 22 -6.844 -0.803 -3.252 1.00 0.00 C ATOM 291 CD LYS A 22 -5.371 -1.115 -3.044 1.00 0.00 C ATOM 292 CE LYS A 22 -4.532 -0.654 -4.226 1.00 0.00 C ATOM 293 NZ LYS A 22 -3.074 -0.794 -3.958 1.00 0.00 N ATOM 0 H LYS A 22 -9.217 -2.607 -0.599 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.794 -1.449 -0.409 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.387 -2.674 -2.368 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.746 -1.625 -2.720 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.114 -0.992 -4.291 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.023 0.256 -3.064 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.019 -0.628 -2.135 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.242 -2.188 -2.901 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.797 -1.236 -5.109 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.762 0.388 -4.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.536 -0.470 -4.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.816 -0.218 -3.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.850 -1.792 -3.769 1.00 0.00 H new ATOM 307 N ASN A 23 -9.064 0.867 -0.979 1.00 0.00 N ATOM 308 CA ASN A 23 -9.306 2.305 -0.955 1.00 0.00 C ATOM 309 C ASN A 23 -8.460 2.981 0.119 1.00 0.00 C ATOM 310 O ASN A 23 -7.890 4.049 -0.106 1.00 0.00 O ATOM 311 CB ASN A 23 -10.789 2.590 -0.706 1.00 0.00 C ATOM 312 CG ASN A 23 -11.097 4.075 -0.685 1.00 0.00 C ATOM 313 OD1 ASN A 23 -11.076 4.739 -1.722 1.00 0.00 O ATOM 314 ND2 ASN A 23 -11.384 4.602 0.499 1.00 0.00 N ATOM 0 H ASN A 23 -9.902 0.300 -1.108 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.023 2.712 -1.926 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -11.384 2.109 -1.483 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -11.087 2.146 0.244 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -11.599 5.596 0.576 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.389 4.013 1.332 1.00 0.00 H new ATOM 321 N CYS A 24 -8.382 2.352 1.286 1.00 0.00 N ATOM 322 CA CYS A 24 -7.605 2.892 2.396 1.00 0.00 C ATOM 323 C CYS A 24 -6.158 2.415 2.330 1.00 0.00 C ATOM 324 O CYS A 24 -5.237 3.139 2.710 1.00 0.00 O ATOM 325 CB CYS A 24 -8.230 2.482 3.731 1.00 0.00 C ATOM 326 SG CYS A 24 -7.796 3.564 5.113 1.00 0.00 S ATOM 0 H CYS A 24 -8.847 1.467 1.488 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.614 3.979 2.318 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.314 2.466 3.623 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.919 1.465 3.968 1.00 0.00 H new ATOM 0 HG CYS A 24 -8.374 3.137 6.197 1.00 0.00 H new ATOM 332 N LEU A 25 -5.965 1.193 1.847 1.00 0.00 N ATOM 333 CA LEU A 25 -4.630 0.618 1.733 1.00 0.00 C ATOM 334 C LEU A 25 -3.628 1.659 1.243 1.00 0.00 C ATOM 335 O LEU A 25 -2.539 1.799 1.800 1.00 0.00 O ATOM 336 CB LEU A 25 -4.648 -0.577 0.778 1.00 0.00 C ATOM 337 CG LEU A 25 -3.282 -1.094 0.323 1.00 0.00 C ATOM 338 CD1 LEU A 25 -2.503 -1.653 1.503 1.00 0.00 C ATOM 339 CD2 LEU A 25 -3.446 -2.151 -0.759 1.00 0.00 C ATOM 0 H LEU A 25 -6.716 0.581 1.528 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.321 0.281 2.722 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.181 -1.395 1.262 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.223 -0.301 -0.106 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.719 -0.259 -0.095 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.534 -2.016 1.160 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.355 -0.869 2.245 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.061 -2.475 1.951 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.464 -2.508 -1.071 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.028 -2.985 -0.367 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.964 -1.718 -1.615 1.00 0.00 H new ATOM 351 N LYS A 26 -4.005 2.390 0.200 1.00 0.00 N ATOM 352 CA LYS A 26 -3.143 3.422 -0.364 1.00 0.00 C ATOM 353 C LYS A 26 -2.353 4.129 0.733 1.00 0.00 C ATOM 354 O LYS A 26 -1.170 4.428 0.564 1.00 0.00 O ATOM 355 CB LYS A 26 -3.976 4.441 -1.145 1.00 0.00 C ATOM 356 CG LYS A 26 -4.355 3.975 -2.540 1.00 0.00 C ATOM 357 CD LYS A 26 -3.223 4.198 -3.529 1.00 0.00 C ATOM 358 CE LYS A 26 -3.120 5.659 -3.939 1.00 0.00 C ATOM 359 NZ LYS A 26 -1.750 6.011 -4.403 1.00 0.00 N ATOM 0 H LYS A 26 -4.903 2.287 -0.273 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.439 2.941 -1.043 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.885 4.660 -0.585 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.416 5.373 -1.222 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.613 2.916 -2.513 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.243 4.511 -2.875 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.281 3.877 -3.084 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.384 3.581 -4.413 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.836 5.864 -4.735 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.391 6.293 -3.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.722 7.015 -4.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.069 5.840 -3.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.500 5.424 -5.225 1.00 0.00 H new ATOM 373 N ARG A 27 -3.013 4.393 1.855 1.00 0.00 N ATOM 374 CA ARG A 27 -2.371 5.064 2.979 1.00 0.00 C ATOM 375 C ARG A 27 -1.161 4.273 3.466 1.00 0.00 C ATOM 376 O ARG A 27 -0.052 4.803 3.548 1.00 0.00 O ATOM 377 CB ARG A 27 -3.367 5.251 4.125 1.00 0.00 C ATOM 378 CG ARG A 27 -2.758 5.886 5.365 1.00 0.00 C ATOM 379 CD ARG A 27 -3.821 6.222 6.399 1.00 0.00 C ATOM 380 NE ARG A 27 -4.056 5.115 7.321 1.00 0.00 N ATOM 381 CZ ARG A 27 -3.314 4.886 8.399 1.00 0.00 C ATOM 382 NH1 ARG A 27 -2.294 5.683 8.687 1.00 0.00 N ATOM 383 NH2 ARG A 27 -3.591 3.857 9.190 1.00 0.00 N ATOM 0 H ARG A 27 -3.992 4.153 2.010 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.030 6.042 2.639 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.194 5.871 3.779 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -3.786 4.281 4.393 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.027 5.206 5.801 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.222 6.793 5.085 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.514 7.103 6.962 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.752 6.476 5.892 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.832 4.483 7.127 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.078 6.474 8.080 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.726 5.505 9.515 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.374 3.241 8.970 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.021 3.682 10.017 1.00 0.00 H new ATOM 397 N HIS A 28 -1.382 3.003 3.789 1.00 0.00 N ATOM 398 CA HIS A 28 -0.309 2.138 4.269 1.00 0.00 C ATOM 399 C HIS A 28 1.010 2.479 3.583 1.00 0.00 C ATOM 400 O HIS A 28 2.022 2.717 4.243 1.00 0.00 O ATOM 401 CB HIS A 28 -0.661 0.671 4.024 1.00 0.00 C ATOM 402 CG HIS A 28 0.536 -0.205 3.817 1.00 0.00 C ATOM 403 ND1 HIS A 28 0.975 -1.115 4.756 1.00 0.00 N ATOM 404 CD2 HIS A 28 1.388 -0.308 2.769 1.00 0.00 C ATOM 405 CE1 HIS A 28 2.045 -1.739 4.295 1.00 0.00 C ATOM 406 NE2 HIS A 28 2.316 -1.268 3.092 1.00 0.00 N ATOM 0 H HIS A 28 -2.294 2.550 3.727 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.194 2.302 5.340 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.233 0.296 4.873 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.307 0.602 3.149 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.542 -1.281 5.664 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.346 0.259 1.851 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.603 -2.504 4.814 1.00 0.00 H new ATOM 414 N VAL A 29 0.993 2.500 2.254 1.00 0.00 N ATOM 415 CA VAL A 29 2.188 2.811 1.478 1.00 0.00 C ATOM 416 C VAL A 29 2.708 4.206 1.807 1.00 0.00 C ATOM 417 O VAL A 29 3.912 4.408 1.969 1.00 0.00 O ATOM 418 CB VAL A 29 1.914 2.720 -0.035 1.00 0.00 C ATOM 419 CG1 VAL A 29 3.151 3.117 -0.826 1.00 0.00 C ATOM 420 CG2 VAL A 29 1.459 1.318 -0.410 1.00 0.00 C ATOM 0 H VAL A 29 0.164 2.305 1.692 1.00 0.00 H new ATOM 0 HA VAL A 29 2.943 2.072 1.748 1.00 0.00 H new ATOM 0 HB VAL A 29 1.113 3.416 -0.285 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.939 3.047 -1.893 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.428 4.142 -0.578 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.974 2.448 -0.575 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.270 1.272 -1.482 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.237 0.601 -0.147 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.544 1.076 0.131 1.00 0.00 H new ATOM 430 N ILE A 30 1.793 5.165 1.903 1.00 0.00 N ATOM 431 CA ILE A 30 2.160 6.541 2.214 1.00 0.00 C ATOM 432 C ILE A 30 2.991 6.614 3.490 1.00 0.00 C ATOM 433 O ILE A 30 4.097 7.153 3.492 1.00 0.00 O ATOM 434 CB ILE A 30 0.914 7.433 2.374 1.00 0.00 C ATOM 435 CG1 ILE A 30 0.037 7.350 1.124 1.00 0.00 C ATOM 436 CG2 ILE A 30 1.325 8.872 2.646 1.00 0.00 C ATOM 437 CD1 ILE A 30 0.605 8.096 -0.064 1.00 0.00 C ATOM 0 H ILE A 30 0.793 5.014 1.770 1.00 0.00 H new ATOM 0 HA ILE A 30 2.754 6.906 1.376 1.00 0.00 H new ATOM 0 HB ILE A 30 0.335 7.074 3.225 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.098 6.303 0.854 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -0.950 7.750 1.356 1.00 0.00 H new ATOM 0 HG21 ILE A 30 0.434 9.490 2.757 1.00 0.00 H new ATOM 0 HG22 ILE A 30 1.913 8.915 3.563 1.00 0.00 H new ATOM 0 HG23 ILE A 30 1.923 9.243 1.814 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.069 7.994 -0.914 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.715 9.151 0.187 1.00 0.00 H new ATOM 0 HD13 ILE A 30 1.579 7.681 -0.322 1.00 0.00 H new ATOM 449 N GLN A 31 2.451 6.065 4.574 1.00 0.00 N ATOM 450 CA GLN A 31 3.144 6.067 5.857 1.00 0.00 C ATOM 451 C GLN A 31 4.265 5.034 5.871 1.00 0.00 C ATOM 452 O GLN A 31 5.442 5.380 5.981 1.00 0.00 O ATOM 453 CB GLN A 31 2.159 5.784 6.993 1.00 0.00 C ATOM 454 CG GLN A 31 2.574 6.391 8.323 1.00 0.00 C ATOM 455 CD GLN A 31 1.736 5.887 9.481 1.00 0.00 C ATOM 456 OE1 GLN A 31 1.539 4.682 9.642 1.00 0.00 O ATOM 457 NE2 GLN A 31 1.238 6.809 10.297 1.00 0.00 N ATOM 0 H GLN A 31 1.536 5.614 4.589 1.00 0.00 H new ATOM 0 HA GLN A 31 3.582 7.054 6.003 1.00 0.00 H new ATOM 0 HB2 GLN A 31 1.178 6.171 6.717 1.00 0.00 H new ATOM 0 HB3 GLN A 31 2.055 4.706 7.112 1.00 0.00 H new ATOM 0 HG2 GLN A 31 3.623 6.161 8.511 1.00 0.00 H new ATOM 0 HG3 GLN A 31 2.491 7.476 8.265 1.00 0.00 H new ATOM 0 HE21 GLN A 31 1.426 7.797 10.126 1.00 0.00 H new ATOM 0 HE22 GLN A 31 0.667 6.529 11.095 1.00 0.00 H new ATOM 466 N LYS A 32 3.894 3.763 5.760 1.00 0.00 N ATOM 467 CA LYS A 32 4.868 2.678 5.759 1.00 0.00 C ATOM 468 C LYS A 32 5.991 2.956 4.765 1.00 0.00 C ATOM 469 O LYS A 32 7.154 2.645 5.024 1.00 0.00 O ATOM 470 CB LYS A 32 4.184 1.352 5.415 1.00 0.00 C ATOM 471 CG LYS A 32 3.028 1.007 6.338 1.00 0.00 C ATOM 472 CD LYS A 32 3.518 0.624 7.725 1.00 0.00 C ATOM 473 CE LYS A 32 3.810 -0.865 7.822 1.00 0.00 C ATOM 474 NZ LYS A 32 3.611 -1.380 9.205 1.00 0.00 N ATOM 0 H LYS A 32 2.925 3.459 5.669 1.00 0.00 H new ATOM 0 HA LYS A 32 5.300 2.609 6.758 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.818 1.397 4.389 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.922 0.551 5.455 1.00 0.00 H new ATOM 0 HG2 LYS A 32 2.353 1.860 6.412 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.455 0.183 5.913 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.420 1.189 7.962 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.767 0.897 8.466 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.161 -1.408 7.135 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.836 -1.055 7.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.820 -2.398 9.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.249 -0.880 9.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.625 -1.222 9.496 1.00 0.00 H new ATOM 488 N HIS A 33 5.636 3.543 3.627 1.00 0.00 N ATOM 489 CA HIS A 33 6.615 3.865 2.594 1.00 0.00 C ATOM 490 C HIS A 33 6.547 5.343 2.223 1.00 0.00 C ATOM 491 O HIS A 33 5.835 5.729 1.296 1.00 0.00 O ATOM 492 CB HIS A 33 6.379 3.004 1.353 1.00 0.00 C ATOM 493 CG HIS A 33 6.180 1.552 1.660 1.00 0.00 C ATOM 494 ND1 HIS A 33 7.050 0.821 2.441 1.00 0.00 N ATOM 495 CD2 HIS A 33 5.200 0.695 1.287 1.00 0.00 C ATOM 496 CE1 HIS A 33 6.616 -0.423 2.534 1.00 0.00 C ATOM 497 NE2 HIS A 33 5.494 -0.526 1.843 1.00 0.00 N ATOM 0 H HIS A 33 4.678 3.806 3.396 1.00 0.00 H new ATOM 0 HA HIS A 33 7.608 3.654 2.990 1.00 0.00 H new ATOM 0 HB2 HIS A 33 5.503 3.378 0.823 1.00 0.00 H new ATOM 0 HB3 HIS A 33 7.229 3.111 0.680 1.00 0.00 H new ATOM 0 HD1 HIS A 33 7.897 1.184 2.879 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.346 0.928 0.668 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.096 -1.220 3.082 1.00 0.00 H new ATOM 505 N SER A 34 7.293 6.166 2.954 1.00 0.00 N ATOM 506 CA SER A 34 7.314 7.603 2.704 1.00 0.00 C ATOM 507 C SER A 34 7.579 7.894 1.230 1.00 0.00 C ATOM 508 O SER A 34 6.968 8.787 0.643 1.00 0.00 O ATOM 509 CB SER A 34 8.382 8.276 3.568 1.00 0.00 C ATOM 510 OG SER A 34 8.371 9.682 3.389 1.00 0.00 O ATOM 0 H SER A 34 7.890 5.863 3.723 1.00 0.00 H new ATOM 0 HA SER A 34 6.336 8.007 2.966 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.208 8.038 4.617 1.00 0.00 H new ATOM 0 HB3 SER A 34 9.365 7.881 3.310 1.00 0.00 H new ATOM 0 HG SER A 34 9.061 10.089 3.953 1.00 0.00 H new ATOM 516 N ASN A 35 8.494 7.134 0.638 1.00 0.00 N ATOM 517 CA ASN A 35 8.841 7.310 -0.767 1.00 0.00 C ATOM 518 C ASN A 35 7.649 6.997 -1.666 1.00 0.00 C ATOM 519 O ASN A 35 7.221 5.846 -1.768 1.00 0.00 O ATOM 520 CB ASN A 35 10.024 6.413 -1.139 1.00 0.00 C ATOM 521 CG ASN A 35 10.470 6.609 -2.575 1.00 0.00 C ATOM 522 OD1 ASN A 35 10.173 5.792 -3.446 1.00 0.00 O ATOM 523 ND2 ASN A 35 11.189 7.697 -2.827 1.00 0.00 N ATOM 0 H ASN A 35 9.009 6.390 1.110 1.00 0.00 H new ATOM 0 HA ASN A 35 9.123 8.352 -0.917 1.00 0.00 H new ATOM 0 HB2 ASN A 35 10.859 6.622 -0.470 1.00 0.00 H new ATOM 0 HB3 ASN A 35 9.747 5.370 -0.987 1.00 0.00 H new ATOM 0 HD21 ASN A 35 11.519 7.882 -3.774 1.00 0.00 H new ATOM 0 HD22 ASN A 35 11.411 8.347 -2.073 1.00 0.00 H new ATOM 530 N ILE A 36 7.117 8.027 -2.315 1.00 0.00 N ATOM 531 CA ILE A 36 5.975 7.861 -3.205 1.00 0.00 C ATOM 532 C ILE A 36 6.376 8.084 -4.660 1.00 0.00 C ATOM 533 O ILE A 36 6.838 9.164 -5.030 1.00 0.00 O ATOM 534 CB ILE A 36 4.834 8.831 -2.845 1.00 0.00 C ATOM 535 CG1 ILE A 36 4.373 8.597 -1.405 1.00 0.00 C ATOM 536 CG2 ILE A 36 3.672 8.664 -3.813 1.00 0.00 C ATOM 537 CD1 ILE A 36 3.626 9.771 -0.811 1.00 0.00 C ATOM 0 H ILE A 36 7.459 8.985 -2.241 1.00 0.00 H new ATOM 0 HA ILE A 36 5.623 6.837 -3.079 1.00 0.00 H new ATOM 0 HB ILE A 36 5.205 9.853 -2.927 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.731 7.716 -1.376 1.00 0.00 H new ATOM 0 HG13 ILE A 36 5.242 8.379 -0.785 1.00 0.00 H new ATOM 0 HG21 ILE A 36 2.873 9.356 -3.546 1.00 0.00 H new ATOM 0 HG22 ILE A 36 4.010 8.875 -4.827 1.00 0.00 H new ATOM 0 HG23 ILE A 36 3.299 7.641 -3.760 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.330 9.534 0.211 1.00 0.00 H new ATOM 0 HD12 ILE A 36 4.272 10.649 -0.807 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.737 9.977 -1.408 1.00 0.00 H new ATOM 549 N LEU A 37 6.193 7.056 -5.482 1.00 0.00 N ATOM 550 CA LEU A 37 6.534 7.139 -6.898 1.00 0.00 C ATOM 551 C LEU A 37 5.594 8.093 -7.629 1.00 0.00 C ATOM 552 O LEU A 37 4.394 8.079 -7.361 1.00 0.00 O ATOM 553 CB LEU A 37 6.472 5.752 -7.540 1.00 0.00 C ATOM 554 CG LEU A 37 7.251 4.647 -6.826 1.00 0.00 C ATOM 555 CD1 LEU A 37 6.596 3.295 -7.062 1.00 0.00 C ATOM 556 CD2 LEU A 37 8.699 4.628 -7.292 1.00 0.00 C ATOM 0 H LEU A 37 5.811 6.156 -5.192 1.00 0.00 H new ATOM 0 HA LEU A 37 7.550 7.525 -6.980 1.00 0.00 H new ATOM 0 HB2 LEU A 37 5.427 5.449 -7.603 1.00 0.00 H new ATOM 0 HB3 LEU A 37 6.844 5.829 -8.562 1.00 0.00 H new ATOM 0 HG LEU A 37 7.238 4.853 -5.756 1.00 0.00 H new ATOM 0 HD11 LEU A 37 7.164 2.521 -6.546 1.00 0.00 H new ATOM 0 HD12 LEU A 37 5.576 3.313 -6.678 1.00 0.00 H new ATOM 0 HD13 LEU A 37 6.578 3.081 -8.131 1.00 0.00 H new ATOM 0 HD21 LEU A 37 9.238 3.835 -6.773 1.00 0.00 H new ATOM 0 HD22 LEU A 37 8.733 4.447 -8.366 1.00 0.00 H new ATOM 0 HD23 LEU A 37 9.165 5.588 -7.071 1.00 0.00 H new TER 568 LEU A 37 HETATM 569 ZN ZN A 181 3.850 -1.827 1.777 1.00 0.00 ZN