USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 301 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 29 HIS HE2 : A 29 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 11 HIS : no HD1:sc= -8.26! C(o=-21!,f=-22!) USER MOD Set 1.2: A 23 HIS : no HD1:sc= -12.3! C(o=-21!,f=-29!) 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot -39:sc= 0.0295 USER MOD Single : A 18 LYS NZ :NH3+ 162:sc= -0.0257 (180deg=-0.208) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 92:sc= 0.455 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.172 X(o=-0.17,f=-0.016) USER MOD Single : A 30 GLN : amide:sc= -0.545 X(o=-0.54,f=-0.59) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.436 X(o=-0.44,f=-0.51) 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 21.289 -15.000 -0.736 1.00 0.00 N ATOM 2 CA GLY A 1 21.028 -15.443 -2.093 1.00 0.00 C ATOM 3 C GLY A 1 19.984 -16.541 -2.154 1.00 0.00 C ATOM 4 O GLY A 1 20.315 -17.725 -2.095 1.00 0.00 O ATOM 0 H1 GLY A 1 22.009 -14.250 -0.748 1.00 0.00 H new ATOM 0 H2 GLY A 1 20.412 -14.631 -0.316 1.00 0.00 H new ATOM 0 H3 GLY A 1 21.634 -15.801 -0.169 1.00 0.00 H new ATOM 0 HA2 GLY A 1 20.694 -14.595 -2.691 1.00 0.00 H new ATOM 0 HA3 GLY A 1 21.955 -15.802 -2.539 1.00 0.00 H new ATOM 8 N SER A 2 18.720 -16.147 -2.271 1.00 0.00 N ATOM 9 CA SER A 2 17.623 -17.106 -2.334 1.00 0.00 C ATOM 10 C SER A 2 16.343 -16.436 -2.823 1.00 0.00 C ATOM 11 O SER A 2 16.237 -15.210 -2.836 1.00 0.00 O ATOM 12 CB SER A 2 17.390 -17.737 -0.960 1.00 0.00 C ATOM 13 OG SER A 2 16.775 -19.008 -1.080 1.00 0.00 O ATOM 0 H SER A 2 18.430 -15.171 -2.324 1.00 0.00 H new ATOM 0 HA SER A 2 17.896 -17.888 -3.043 1.00 0.00 H new ATOM 0 HB2 SER A 2 18.341 -17.838 -0.437 1.00 0.00 H new ATOM 0 HB3 SER A 2 16.762 -17.081 -0.357 1.00 0.00 H new ATOM 0 HG SER A 2 16.638 -19.391 -0.188 1.00 0.00 H new ATOM 19 N SER A 3 15.372 -17.251 -3.224 1.00 0.00 N ATOM 20 CA SER A 3 14.099 -16.738 -3.718 1.00 0.00 C ATOM 21 C SER A 3 13.077 -17.863 -3.854 1.00 0.00 C ATOM 22 O SER A 3 13.399 -19.036 -3.669 1.00 0.00 O ATOM 23 CB SER A 3 14.294 -16.044 -5.067 1.00 0.00 C ATOM 24 OG SER A 3 14.946 -16.899 -5.991 1.00 0.00 O ATOM 0 H SER A 3 15.442 -18.269 -3.216 1.00 0.00 H new ATOM 0 HA SER A 3 13.722 -16.013 -2.996 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.326 -15.741 -5.467 1.00 0.00 H new ATOM 0 HB3 SER A 3 14.881 -15.136 -4.931 1.00 0.00 H new ATOM 0 HG SER A 3 15.057 -16.433 -6.846 1.00 0.00 H new ATOM 30 N GLY A 4 11.841 -17.495 -4.179 1.00 0.00 N ATOM 31 CA GLY A 4 10.790 -18.482 -4.334 1.00 0.00 C ATOM 32 C GLY A 4 9.459 -17.859 -4.704 1.00 0.00 C ATOM 33 O GLY A 4 9.243 -17.475 -5.853 1.00 0.00 O ATOM 0 H GLY A 4 11.550 -16.530 -4.338 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.079 -19.198 -5.104 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.680 -19.040 -3.404 1.00 0.00 H new ATOM 37 N SER A 5 8.562 -17.759 -3.728 1.00 0.00 N ATOM 38 CA SER A 5 7.243 -17.183 -3.957 1.00 0.00 C ATOM 39 C SER A 5 7.178 -15.749 -3.441 1.00 0.00 C ATOM 40 O SER A 5 6.684 -15.495 -2.342 1.00 0.00 O ATOM 41 CB SER A 5 6.167 -18.031 -3.276 1.00 0.00 C ATOM 42 OG SER A 5 5.760 -19.103 -4.109 1.00 0.00 O ATOM 0 H SER A 5 8.725 -18.070 -2.770 1.00 0.00 H new ATOM 0 HA SER A 5 7.061 -17.172 -5.032 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.551 -18.423 -2.334 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.307 -17.407 -3.034 1.00 0.00 H new ATOM 0 HG SER A 5 5.073 -19.631 -3.651 1.00 0.00 H new ATOM 48 N SER A 6 7.682 -14.815 -4.241 1.00 0.00 N ATOM 49 CA SER A 6 7.687 -13.406 -3.864 1.00 0.00 C ATOM 50 C SER A 6 6.789 -12.593 -4.792 1.00 0.00 C ATOM 51 O SER A 6 6.548 -12.979 -5.935 1.00 0.00 O ATOM 52 CB SER A 6 9.112 -12.852 -3.899 1.00 0.00 C ATOM 53 OG SER A 6 9.573 -12.714 -5.232 1.00 0.00 O ATOM 0 H SER A 6 8.092 -15.008 -5.155 1.00 0.00 H new ATOM 0 HA SER A 6 7.299 -13.325 -2.849 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.142 -11.884 -3.399 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.777 -13.516 -3.348 1.00 0.00 H new ATOM 0 HG SER A 6 10.485 -12.357 -5.227 1.00 0.00 H new ATOM 59 N GLY A 7 6.298 -11.464 -4.290 1.00 0.00 N ATOM 60 CA GLY A 7 5.433 -10.613 -5.086 1.00 0.00 C ATOM 61 C GLY A 7 4.473 -11.408 -5.949 1.00 0.00 C ATOM 62 O GLY A 7 4.494 -11.298 -7.174 1.00 0.00 O ATOM 0 H GLY A 7 6.484 -11.124 -3.347 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.865 -9.958 -4.425 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.044 -9.973 -5.722 1.00 0.00 H new ATOM 66 N GLU A 8 3.630 -12.212 -5.308 1.00 0.00 N ATOM 67 CA GLU A 8 2.660 -13.030 -6.026 1.00 0.00 C ATOM 68 C GLU A 8 1.515 -12.174 -6.559 1.00 0.00 C ATOM 69 O GLU A 8 0.434 -12.126 -5.972 1.00 0.00 O ATOM 70 CB GLU A 8 2.109 -14.127 -5.113 1.00 0.00 C ATOM 71 CG GLU A 8 3.087 -15.263 -4.868 1.00 0.00 C ATOM 72 CD GLU A 8 3.018 -16.334 -5.940 1.00 0.00 C ATOM 73 OE1 GLU A 8 3.425 -16.053 -7.086 1.00 0.00 O ATOM 74 OE2 GLU A 8 2.557 -17.453 -5.631 1.00 0.00 O ATOM 0 H GLU A 8 3.599 -12.314 -4.294 1.00 0.00 H new ATOM 0 HA GLU A 8 3.169 -13.493 -6.872 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.831 -13.686 -4.156 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.198 -14.532 -5.554 1.00 0.00 H new ATOM 0 HG2 GLU A 8 4.100 -14.862 -4.825 1.00 0.00 H new ATOM 0 HG3 GLU A 8 2.880 -15.712 -3.897 1.00 0.00 H new ATOM 81 N LYS A 9 1.761 -11.497 -7.676 1.00 0.00 N ATOM 82 CA LYS A 9 0.752 -10.642 -8.291 1.00 0.00 C ATOM 83 C LYS A 9 -0.045 -9.891 -7.229 1.00 0.00 C ATOM 84 O LYS A 9 -1.258 -9.717 -7.355 1.00 0.00 O ATOM 85 CB LYS A 9 -0.194 -11.477 -9.157 1.00 0.00 C ATOM 86 CG LYS A 9 0.524 -12.399 -10.128 1.00 0.00 C ATOM 87 CD LYS A 9 -0.307 -13.631 -10.445 1.00 0.00 C ATOM 88 CE LYS A 9 -0.254 -14.645 -9.312 1.00 0.00 C ATOM 89 NZ LYS A 9 -1.210 -15.766 -9.527 1.00 0.00 N ATOM 0 H LYS A 9 2.651 -11.524 -8.174 1.00 0.00 H new ATOM 0 HA LYS A 9 1.263 -9.913 -8.920 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.835 -12.074 -8.508 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.845 -10.807 -9.719 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.743 -11.859 -11.050 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.480 -12.704 -9.703 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.341 -13.337 -10.624 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.057 -14.091 -11.364 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.758 -15.042 -9.226 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.483 -14.148 -8.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.144 -16.436 -8.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.178 -15.391 -9.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.977 -16.256 -10.414 1.00 0.00 H new ATOM 103 N LEU A 10 0.645 -9.445 -6.185 1.00 0.00 N ATOM 104 CA LEU A 10 0.002 -8.709 -5.102 1.00 0.00 C ATOM 105 C LEU A 10 0.028 -7.208 -5.371 1.00 0.00 C ATOM 106 O LEU A 10 0.871 -6.717 -6.122 1.00 0.00 O ATOM 107 CB LEU A 10 0.694 -9.012 -3.772 1.00 0.00 C ATOM 108 CG LEU A 10 0.893 -10.492 -3.440 1.00 0.00 C ATOM 109 CD1 LEU A 10 1.868 -10.653 -2.284 1.00 0.00 C ATOM 110 CD2 LEU A 10 -0.440 -11.149 -3.113 1.00 0.00 C ATOM 0 H LEU A 10 1.649 -9.580 -6.066 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.038 -9.031 -5.046 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.670 -8.526 -3.774 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.113 -8.556 -2.971 1.00 0.00 H new ATOM 0 HG LEU A 10 1.314 -10.988 -4.315 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.997 -11.712 -2.062 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.830 -10.219 -2.556 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.476 -10.143 -1.404 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.279 -12.201 -2.879 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.890 -10.651 -2.254 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.107 -11.066 -3.971 1.00 0.00 H new ATOM 122 N HIS A 11 -0.899 -6.484 -4.752 1.00 0.00 N ATOM 123 CA HIS A 11 -0.980 -5.038 -4.923 1.00 0.00 C ATOM 124 C HIS A 11 -0.179 -4.317 -3.843 1.00 0.00 C ATOM 125 O HIS A 11 -0.376 -4.553 -2.651 1.00 0.00 O ATOM 126 CB HIS A 11 -2.438 -4.580 -4.885 1.00 0.00 C ATOM 127 CG HIS A 11 -3.117 -4.630 -6.219 1.00 0.00 C ATOM 128 ND1 HIS A 11 -3.049 -3.604 -7.137 1.00 0.00 N ATOM 129 CD2 HIS A 11 -3.880 -5.593 -6.788 1.00 0.00 C ATOM 130 CE1 HIS A 11 -3.742 -3.933 -8.213 1.00 0.00 C ATOM 131 NE2 HIS A 11 -4.256 -5.135 -8.027 1.00 0.00 N ATOM 0 H HIS A 11 -1.604 -6.875 -4.128 1.00 0.00 H new ATOM 0 HA HIS A 11 -0.554 -4.787 -5.894 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.989 -5.206 -4.183 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -2.480 -3.560 -4.503 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.144 -6.544 -6.349 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -3.867 -3.322 -9.095 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -4.838 -5.641 -8.695 1.00 0.00 H new ATOM 139 N GLU A 12 0.724 -3.440 -4.269 1.00 0.00 N ATOM 140 CA GLU A 12 1.555 -2.687 -3.337 1.00 0.00 C ATOM 141 C GLU A 12 1.330 -1.186 -3.498 1.00 0.00 C ATOM 142 O GLU A 12 0.817 -0.730 -4.520 1.00 0.00 O ATOM 143 CB GLU A 12 3.033 -3.019 -3.553 1.00 0.00 C ATOM 144 CG GLU A 12 3.618 -2.397 -4.810 1.00 0.00 C ATOM 145 CD GLU A 12 4.917 -3.054 -5.235 1.00 0.00 C ATOM 146 OE1 GLU A 12 5.937 -2.852 -4.543 1.00 0.00 O ATOM 147 OE2 GLU A 12 4.915 -3.768 -6.259 1.00 0.00 O ATOM 0 H GLU A 12 0.899 -3.233 -5.252 1.00 0.00 H new ATOM 0 HA GLU A 12 1.271 -2.973 -2.324 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.604 -2.678 -2.689 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.150 -4.101 -3.605 1.00 0.00 H new ATOM 0 HG2 GLU A 12 2.893 -2.475 -5.621 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.791 -1.335 -4.638 1.00 0.00 H new ATOM 154 N CYS A 13 1.718 -0.423 -2.481 1.00 0.00 N ATOM 155 CA CYS A 13 1.560 1.026 -2.508 1.00 0.00 C ATOM 156 C CYS A 13 2.471 1.654 -3.558 1.00 0.00 C ATOM 157 O CYS A 13 3.378 1.003 -4.077 1.00 0.00 O ATOM 158 CB CYS A 13 1.866 1.619 -1.131 1.00 0.00 C ATOM 159 SG CYS A 13 1.315 3.343 -0.924 1.00 0.00 S ATOM 0 H CYS A 13 2.144 -0.785 -1.628 1.00 0.00 H new ATOM 0 HA CYS A 13 0.526 1.248 -2.771 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.390 1.003 -0.368 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.941 1.569 -0.956 1.00 0.00 H new ATOM 164 N SER A 14 2.224 2.923 -3.865 1.00 0.00 N ATOM 165 CA SER A 14 3.020 3.639 -4.856 1.00 0.00 C ATOM 166 C SER A 14 3.884 4.706 -4.191 1.00 0.00 C ATOM 167 O SER A 14 4.817 5.230 -4.798 1.00 0.00 O ATOM 168 CB SER A 14 2.109 4.284 -5.903 1.00 0.00 C ATOM 169 OG SER A 14 2.849 4.688 -7.042 1.00 0.00 O ATOM 0 H SER A 14 1.479 3.477 -3.442 1.00 0.00 H new ATOM 0 HA SER A 14 3.675 2.920 -5.348 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.334 3.577 -6.200 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.604 5.147 -5.469 1.00 0.00 H new ATOM 0 HG SER A 14 3.714 5.051 -6.758 1.00 0.00 H new ATOM 175 N GLU A 15 3.565 5.021 -2.939 1.00 0.00 N ATOM 176 CA GLU A 15 4.312 6.026 -2.191 1.00 0.00 C ATOM 177 C GLU A 15 5.390 5.373 -1.331 1.00 0.00 C ATOM 178 O GLU A 15 6.528 5.842 -1.281 1.00 0.00 O ATOM 179 CB GLU A 15 3.366 6.844 -1.310 1.00 0.00 C ATOM 180 CG GLU A 15 2.600 7.915 -2.069 1.00 0.00 C ATOM 181 CD GLU A 15 1.578 8.625 -1.204 1.00 0.00 C ATOM 182 OE1 GLU A 15 0.577 7.985 -0.820 1.00 0.00 O ATOM 183 OE2 GLU A 15 1.780 9.822 -0.910 1.00 0.00 O ATOM 0 H GLU A 15 2.796 4.595 -2.422 1.00 0.00 H new ATOM 0 HA GLU A 15 4.796 6.691 -2.906 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.655 6.170 -0.832 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.942 7.316 -0.514 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.304 8.646 -2.468 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.096 7.460 -2.922 1.00 0.00 H new ATOM 190 N CYS A 16 5.024 4.290 -0.654 1.00 0.00 N ATOM 191 CA CYS A 16 5.958 3.573 0.206 1.00 0.00 C ATOM 192 C CYS A 16 6.351 2.235 -0.415 1.00 0.00 C ATOM 193 O CYS A 16 7.311 1.598 0.017 1.00 0.00 O ATOM 194 CB CYS A 16 5.340 3.345 1.587 1.00 0.00 C ATOM 195 SG CYS A 16 3.747 2.461 1.552 1.00 0.00 S ATOM 0 H CYS A 16 4.086 3.889 -0.684 1.00 0.00 H new ATOM 0 HA CYS A 16 6.856 4.182 0.313 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.043 2.780 2.199 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.197 4.310 2.073 1.00 0.00 H new ATOM 200 N ARG A 17 5.602 1.817 -1.430 1.00 0.00 N ATOM 201 CA ARG A 17 5.871 0.556 -2.109 1.00 0.00 C ATOM 202 C ARG A 17 5.714 -0.622 -1.151 1.00 0.00 C ATOM 203 O ARG A 17 6.511 -1.560 -1.167 1.00 0.00 O ATOM 204 CB ARG A 17 7.282 0.561 -2.700 1.00 0.00 C ATOM 205 CG ARG A 17 7.468 1.570 -3.822 1.00 0.00 C ATOM 206 CD ARG A 17 6.735 1.142 -5.083 1.00 0.00 C ATOM 207 NE ARG A 17 7.561 0.289 -5.934 1.00 0.00 N ATOM 208 CZ ARG A 17 8.434 0.758 -6.818 1.00 0.00 C ATOM 209 NH1 ARG A 17 8.594 2.066 -6.967 1.00 0.00 N ATOM 210 NH2 ARG A 17 9.149 -0.082 -7.556 1.00 0.00 N ATOM 0 H ARG A 17 4.804 2.334 -1.800 1.00 0.00 H new ATOM 0 HA ARG A 17 5.147 0.445 -2.916 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.998 0.776 -1.907 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.513 -0.435 -3.077 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.102 2.545 -3.500 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.530 1.684 -4.038 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.825 0.608 -4.810 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.430 2.026 -5.643 1.00 0.00 H new ATOM 0 HE ARG A 17 7.462 -0.722 -5.844 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.046 2.714 -6.402 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.265 2.424 -7.647 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.028 -1.089 -7.444 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.819 0.279 -8.235 1.00 0.00 H new ATOM 224 N LYS A 18 4.681 -0.566 -0.318 1.00 0.00 N ATOM 225 CA LYS A 18 4.417 -1.627 0.647 1.00 0.00 C ATOM 226 C LYS A 18 3.429 -2.642 0.083 1.00 0.00 C ATOM 227 O LYS A 18 2.512 -2.287 -0.659 1.00 0.00 O ATOM 228 CB LYS A 18 3.870 -1.036 1.949 1.00 0.00 C ATOM 229 CG LYS A 18 4.949 -0.689 2.960 1.00 0.00 C ATOM 230 CD LYS A 18 4.370 0.021 4.172 1.00 0.00 C ATOM 231 CE LYS A 18 3.961 -0.966 5.255 1.00 0.00 C ATOM 232 NZ LYS A 18 5.144 -1.573 5.926 1.00 0.00 N ATOM 0 H LYS A 18 4.012 0.204 -0.291 1.00 0.00 H new ATOM 0 HA LYS A 18 5.357 -2.138 0.854 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.298 -0.137 1.718 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.178 -1.748 2.399 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.457 -1.599 3.279 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.699 -0.054 2.489 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.106 0.718 4.573 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.504 0.611 3.870 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.344 -0.457 5.996 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.348 -1.754 4.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.853 -1.990 6.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.546 -2.314 5.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.861 -0.839 6.097 1.00 0.00 H new ATOM 246 N THR A 19 3.620 -3.909 0.439 1.00 0.00 N ATOM 247 CA THR A 19 2.746 -4.975 -0.032 1.00 0.00 C ATOM 248 C THR A 19 1.535 -5.137 0.880 1.00 0.00 C ATOM 249 O THR A 19 1.617 -4.901 2.086 1.00 0.00 O ATOM 250 CB THR A 19 3.494 -6.319 -0.115 1.00 0.00 C ATOM 251 OG1 THR A 19 4.049 -6.651 1.162 1.00 0.00 O ATOM 252 CG2 THR A 19 4.603 -6.258 -1.155 1.00 0.00 C ATOM 0 H THR A 19 4.373 -4.221 1.052 1.00 0.00 H new ATOM 0 HA THR A 19 2.411 -4.691 -1.030 1.00 0.00 H new ATOM 0 HB THR A 19 2.781 -7.088 -0.412 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.521 -7.508 1.101 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.117 -7.218 -1.196 1.00 0.00 H new ATOM 0 HG22 THR A 19 4.174 -6.035 -2.132 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.314 -5.477 -0.884 1.00 0.00 H new ATOM 260 N PHE A 20 0.411 -5.541 0.298 1.00 0.00 N ATOM 261 CA PHE A 20 -0.818 -5.734 1.059 1.00 0.00 C ATOM 262 C PHE A 20 -1.486 -7.054 0.687 1.00 0.00 C ATOM 263 O PHE A 20 -1.353 -7.535 -0.438 1.00 0.00 O ATOM 264 CB PHE A 20 -1.784 -4.573 0.811 1.00 0.00 C ATOM 265 CG PHE A 20 -1.237 -3.238 1.230 1.00 0.00 C ATOM 266 CD1 PHE A 20 -0.263 -2.605 0.475 1.00 0.00 C ATOM 267 CD2 PHE A 20 -1.696 -2.617 2.381 1.00 0.00 C ATOM 268 CE1 PHE A 20 0.242 -1.377 0.858 1.00 0.00 C ATOM 269 CE2 PHE A 20 -1.195 -1.389 2.768 1.00 0.00 C ATOM 270 CZ PHE A 20 -0.224 -0.769 2.007 1.00 0.00 C ATOM 0 H PHE A 20 0.326 -5.741 -0.699 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.560 -5.763 2.118 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -2.033 -4.538 -0.250 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -2.712 -4.762 1.350 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.106 -3.077 -0.424 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.453 -3.098 2.982 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.000 -0.894 0.260 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.563 -0.914 3.666 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.170 0.190 2.310 1.00 0.00 H new ATOM 280 N SER A 21 -2.205 -7.636 1.642 1.00 0.00 N ATOM 281 CA SER A 21 -2.891 -8.903 1.417 1.00 0.00 C ATOM 282 C SER A 21 -3.931 -8.769 0.309 1.00 0.00 C ATOM 283 O SER A 21 -4.015 -9.611 -0.585 1.00 0.00 O ATOM 284 CB SER A 21 -3.562 -9.379 2.707 1.00 0.00 C ATOM 285 OG SER A 21 -4.533 -8.447 3.151 1.00 0.00 O ATOM 0 H SER A 21 -2.327 -7.250 2.578 1.00 0.00 H new ATOM 0 HA SER A 21 -2.149 -9.640 1.108 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.033 -10.348 2.540 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.808 -9.521 3.482 1.00 0.00 H new ATOM 0 HG SER A 21 -5.409 -8.686 2.782 1.00 0.00 H new ATOM 291 N PHE A 22 -4.723 -7.703 0.375 1.00 0.00 N ATOM 292 CA PHE A 22 -5.759 -7.458 -0.621 1.00 0.00 C ATOM 293 C PHE A 22 -5.767 -5.993 -1.048 1.00 0.00 C ATOM 294 O PHE A 22 -5.734 -5.090 -0.211 1.00 0.00 O ATOM 295 CB PHE A 22 -7.131 -7.847 -0.067 1.00 0.00 C ATOM 296 CG PHE A 22 -7.131 -9.156 0.670 1.00 0.00 C ATOM 297 CD1 PHE A 22 -6.677 -10.312 0.055 1.00 0.00 C ATOM 298 CD2 PHE A 22 -7.584 -9.230 1.977 1.00 0.00 C ATOM 299 CE1 PHE A 22 -6.677 -11.518 0.731 1.00 0.00 C ATOM 300 CE2 PHE A 22 -7.586 -10.433 2.658 1.00 0.00 C ATOM 301 CZ PHE A 22 -7.131 -11.578 2.034 1.00 0.00 C ATOM 0 H PHE A 22 -4.667 -6.996 1.108 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.541 -8.072 -1.495 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.479 -7.062 0.604 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.844 -7.902 -0.890 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.319 -10.270 -0.963 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.940 -8.337 2.470 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.322 -12.412 0.241 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.943 -10.477 3.676 1.00 0.00 H new ATOM 0 HZ PHE A 22 -7.130 -12.519 2.564 1.00 0.00 H new ATOM 311 N HIS A 23 -5.810 -5.764 -2.357 1.00 0.00 N ATOM 312 CA HIS A 23 -5.823 -4.409 -2.896 1.00 0.00 C ATOM 313 C HIS A 23 -6.709 -3.497 -2.053 1.00 0.00 C ATOM 314 O HIS A 23 -6.294 -2.411 -1.650 1.00 0.00 O ATOM 315 CB HIS A 23 -6.312 -4.418 -4.344 1.00 0.00 C ATOM 316 CG HIS A 23 -5.996 -3.159 -5.091 1.00 0.00 C ATOM 317 ND1 HIS A 23 -5.514 -3.151 -6.383 1.00 0.00 N ATOM 318 CD2 HIS A 23 -6.097 -1.861 -4.721 1.00 0.00 C ATOM 319 CE1 HIS A 23 -5.331 -1.903 -6.775 1.00 0.00 C ATOM 320 NE2 HIS A 23 -5.678 -1.100 -5.785 1.00 0.00 N ATOM 0 H HIS A 23 -5.836 -6.499 -3.064 1.00 0.00 H new ATOM 0 HA HIS A 23 -4.804 -4.024 -2.867 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -5.862 -5.263 -4.866 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -7.391 -4.575 -4.354 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.443 -1.492 -3.767 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -4.961 -1.592 -7.741 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -5.641 -0.081 -5.807 1.00 0.00 H new ATOM 328 N SER A 24 -7.933 -3.946 -1.791 1.00 0.00 N ATOM 329 CA SER A 24 -8.880 -3.169 -1.001 1.00 0.00 C ATOM 330 C SER A 24 -8.160 -2.387 0.095 1.00 0.00 C ATOM 331 O SER A 24 -8.354 -1.181 0.239 1.00 0.00 O ATOM 332 CB SER A 24 -9.933 -4.088 -0.379 1.00 0.00 C ATOM 333 OG SER A 24 -10.801 -4.612 -1.370 1.00 0.00 O ATOM 0 H SER A 24 -8.292 -4.844 -2.115 1.00 0.00 H new ATOM 0 HA SER A 24 -9.374 -2.460 -1.665 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.441 -4.906 0.148 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.512 -3.535 0.361 1.00 0.00 H new ATOM 0 HG SER A 24 -11.464 -5.197 -0.948 1.00 0.00 H new ATOM 339 N GLN A 25 -7.330 -3.086 0.863 1.00 0.00 N ATOM 340 CA GLN A 25 -6.582 -2.458 1.945 1.00 0.00 C ATOM 341 C GLN A 25 -5.635 -1.391 1.406 1.00 0.00 C ATOM 342 O GLN A 25 -5.670 -0.239 1.839 1.00 0.00 O ATOM 343 CB GLN A 25 -5.792 -3.511 2.725 1.00 0.00 C ATOM 344 CG GLN A 25 -6.591 -4.170 3.838 1.00 0.00 C ATOM 345 CD GLN A 25 -6.506 -3.408 5.146 1.00 0.00 C ATOM 346 OE1 GLN A 25 -7.524 -3.007 5.711 1.00 0.00 O ATOM 347 NE2 GLN A 25 -5.289 -3.205 5.636 1.00 0.00 N ATOM 0 H GLN A 25 -7.159 -4.086 0.756 1.00 0.00 H new ATOM 0 HA GLN A 25 -7.296 -1.978 2.615 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.446 -4.279 2.034 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.905 -3.044 3.153 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -7.635 -4.248 3.534 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.227 -5.186 3.989 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -4.472 -3.555 5.135 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -5.170 -2.699 6.514 1.00 0.00 H new ATOM 356 N LEU A 26 -4.789 -1.782 0.459 1.00 0.00 N ATOM 357 CA LEU A 26 -3.831 -0.859 -0.140 1.00 0.00 C ATOM 358 C LEU A 26 -4.448 0.524 -0.322 1.00 0.00 C ATOM 359 O LEU A 26 -4.019 1.494 0.303 1.00 0.00 O ATOM 360 CB LEU A 26 -3.350 -1.397 -1.489 1.00 0.00 C ATOM 361 CG LEU A 26 -2.638 -0.393 -2.396 1.00 0.00 C ATOM 362 CD1 LEU A 26 -1.510 0.298 -1.645 1.00 0.00 C ATOM 363 CD2 LEU A 26 -2.106 -1.085 -3.643 1.00 0.00 C ATOM 0 H LEU A 26 -4.747 -2.732 0.089 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.979 -0.770 0.534 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.675 -2.232 -1.305 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.210 -1.795 -2.026 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.359 0.364 -2.705 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.015 1.009 -2.306 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.917 0.827 -0.783 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.789 -0.446 -1.307 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.602 -0.355 -4.277 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.400 -1.863 -3.354 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.934 -1.532 -4.192 1.00 0.00 H new ATOM 375 N VAL A 27 -5.460 0.607 -1.180 1.00 0.00 N ATOM 376 CA VAL A 27 -6.139 1.870 -1.442 1.00 0.00 C ATOM 377 C VAL A 27 -6.379 2.643 -0.150 1.00 0.00 C ATOM 378 O VAL A 27 -6.126 3.846 -0.079 1.00 0.00 O ATOM 379 CB VAL A 27 -7.488 1.646 -2.151 1.00 0.00 C ATOM 380 CG1 VAL A 27 -8.102 2.975 -2.563 1.00 0.00 C ATOM 381 CG2 VAL A 27 -7.310 0.735 -3.356 1.00 0.00 C ATOM 0 H VAL A 27 -5.828 -0.186 -1.706 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.486 2.451 -2.094 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.170 1.160 -1.453 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.054 2.797 -3.062 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.266 3.590 -1.678 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.426 3.492 -3.244 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.273 0.587 -3.846 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.612 1.192 -4.058 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -6.917 -0.228 -3.029 1.00 0.00 H new ATOM 391 N ILE A 28 -6.867 1.944 0.869 1.00 0.00 N ATOM 392 CA ILE A 28 -7.139 2.565 2.160 1.00 0.00 C ATOM 393 C ILE A 28 -5.859 3.097 2.795 1.00 0.00 C ATOM 394 O ILE A 28 -5.859 4.155 3.424 1.00 0.00 O ATOM 395 CB ILE A 28 -7.808 1.574 3.131 1.00 0.00 C ATOM 396 CG1 ILE A 28 -9.077 0.991 2.506 1.00 0.00 C ATOM 397 CG2 ILE A 28 -8.127 2.260 4.451 1.00 0.00 C ATOM 398 CD1 ILE A 28 -9.547 -0.284 3.170 1.00 0.00 C ATOM 0 H ILE A 28 -7.082 0.948 0.826 1.00 0.00 H new ATOM 0 HA ILE A 28 -7.821 3.395 1.974 1.00 0.00 H new ATOM 0 HB ILE A 28 -7.115 0.756 3.327 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.873 1.734 2.560 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -8.895 0.795 1.449 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.599 1.547 5.127 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -7.206 2.630 4.901 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -8.805 3.095 4.273 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -10.451 -0.640 2.675 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.768 -1.043 3.093 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.762 -0.089 4.221 1.00 0.00 H new ATOM 410 N HIS A 29 -4.768 2.356 2.625 1.00 0.00 N ATOM 411 CA HIS A 29 -3.480 2.754 3.180 1.00 0.00 C ATOM 412 C HIS A 29 -2.984 4.043 2.532 1.00 0.00 C ATOM 413 O HIS A 29 -2.694 5.022 3.219 1.00 0.00 O ATOM 414 CB HIS A 29 -2.450 1.642 2.982 1.00 0.00 C ATOM 415 CG HIS A 29 -1.032 2.110 3.101 1.00 0.00 C ATOM 416 ND1 HIS A 29 -0.287 1.969 4.253 1.00 0.00 N ATOM 417 CD2 HIS A 29 -0.222 2.718 2.203 1.00 0.00 C ATOM 418 CE1 HIS A 29 0.919 2.472 4.059 1.00 0.00 C ATOM 419 NE2 HIS A 29 0.984 2.932 2.823 1.00 0.00 N ATOM 0 H HIS A 29 -4.751 1.477 2.107 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.612 2.932 4.247 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -2.628 0.858 3.718 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.595 1.195 1.999 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -0.616 1.543 5.119 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.477 2.985 1.188 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.716 2.502 4.787 1.00 0.00 H new ATOM 427 N GLN A 30 -2.890 4.035 1.206 1.00 0.00 N ATOM 428 CA GLN A 30 -2.428 5.204 0.467 1.00 0.00 C ATOM 429 C GLN A 30 -2.902 6.492 1.132 1.00 0.00 C ATOM 430 O GLN A 30 -2.222 7.516 1.080 1.00 0.00 O ATOM 431 CB GLN A 30 -2.926 5.149 -0.978 1.00 0.00 C ATOM 432 CG GLN A 30 -2.272 4.055 -1.807 1.00 0.00 C ATOM 433 CD GLN A 30 -2.707 4.083 -3.258 1.00 0.00 C ATOM 434 OE1 GLN A 30 -2.895 5.151 -3.841 1.00 0.00 O ATOM 435 NE2 GLN A 30 -2.868 2.906 -3.851 1.00 0.00 N ATOM 0 H GLN A 30 -3.127 3.233 0.622 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.338 5.196 0.469 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.005 4.995 -0.976 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.742 6.112 -1.454 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.189 4.163 -1.754 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.516 3.084 -1.377 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.701 2.045 -3.330 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.158 2.863 -4.828 1.00 0.00 H new ATOM 444 N ARG A 31 -4.074 6.432 1.757 1.00 0.00 N ATOM 445 CA ARG A 31 -4.640 7.594 2.432 1.00 0.00 C ATOM 446 C ARG A 31 -3.664 8.152 3.464 1.00 0.00 C ATOM 447 O ARG A 31 -3.335 9.339 3.443 1.00 0.00 O ATOM 448 CB ARG A 31 -5.960 7.224 3.110 1.00 0.00 C ATOM 449 CG ARG A 31 -7.017 6.710 2.146 1.00 0.00 C ATOM 450 CD ARG A 31 -8.308 6.360 2.870 1.00 0.00 C ATOM 451 NE ARG A 31 -9.205 7.508 2.975 1.00 0.00 N ATOM 452 CZ ARG A 31 -10.040 7.879 2.010 1.00 0.00 C ATOM 453 NH1 ARG A 31 -10.093 7.195 0.876 1.00 0.00 N ATOM 454 NH2 ARG A 31 -10.825 8.935 2.181 1.00 0.00 N ATOM 0 H ARG A 31 -4.650 5.592 1.810 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.828 8.363 1.682 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.769 6.463 3.866 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.349 8.099 3.630 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -7.218 7.466 1.387 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.640 5.829 1.626 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.813 5.552 2.340 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.075 5.990 3.868 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.190 8.055 3.836 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.492 6.382 0.742 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -10.735 7.482 0.137 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -10.788 9.462 3.053 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -11.466 9.219 1.440 1.00 0.00 H new ATOM 468 N ILE A 32 -3.206 7.290 4.365 1.00 0.00 N ATOM 469 CA ILE A 32 -2.269 7.697 5.404 1.00 0.00 C ATOM 470 C ILE A 32 -1.310 8.767 4.891 1.00 0.00 C ATOM 471 O ILE A 32 -0.894 9.652 5.639 1.00 0.00 O ATOM 472 CB ILE A 32 -1.452 6.500 5.926 1.00 0.00 C ATOM 473 CG1 ILE A 32 -0.344 6.140 4.934 1.00 0.00 C ATOM 474 CG2 ILE A 32 -2.361 5.305 6.170 1.00 0.00 C ATOM 475 CD1 ILE A 32 0.590 5.061 5.438 1.00 0.00 C ATOM 0 H ILE A 32 -3.469 6.305 4.396 1.00 0.00 H new ATOM 0 HA ILE A 32 -2.863 8.106 6.222 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.990 6.779 6.873 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.797 5.810 3.999 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.236 7.035 4.708 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.769 4.467 6.539 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -3.117 5.568 6.909 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.849 5.022 5.237 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.350 4.856 4.684 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.071 5.396 6.357 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.022 4.152 5.637 1.00 0.00 H new ATOM 487 N HIS A 33 -0.966 8.680 3.610 1.00 0.00 N ATOM 488 CA HIS A 33 -0.058 9.642 2.996 1.00 0.00 C ATOM 489 C HIS A 33 -0.729 11.004 2.848 1.00 0.00 C ATOM 490 O HIS A 33 -0.348 11.972 3.508 1.00 0.00 O ATOM 491 CB HIS A 33 0.405 9.138 1.629 1.00 0.00 C ATOM 492 CG HIS A 33 1.356 7.983 1.708 1.00 0.00 C ATOM 493 ND1 HIS A 33 2.635 8.093 2.209 1.00 0.00 N ATOM 494 CD2 HIS A 33 1.206 6.687 1.346 1.00 0.00 C ATOM 495 CE1 HIS A 33 3.232 6.916 2.151 1.00 0.00 C ATOM 496 NE2 HIS A 33 2.386 6.045 1.632 1.00 0.00 N ATOM 0 H HIS A 33 -1.302 7.954 2.978 1.00 0.00 H new ATOM 0 HA HIS A 33 0.809 9.752 3.647 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -0.467 8.841 1.046 1.00 0.00 H new ATOM 0 HB3 HIS A 33 0.884 9.957 1.092 1.00 0.00 H new ATOM 0 HD1 HIS A 33 3.055 8.950 2.569 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.323 6.241 0.913 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.240 6.702 2.473 1.00 0.00 H new ATOM 504 N THR A 34 -1.731 11.074 1.977 1.00 0.00 N ATOM 505 CA THR A 34 -2.454 12.317 1.740 1.00 0.00 C ATOM 506 C THR A 34 -3.089 12.836 3.025 1.00 0.00 C ATOM 507 O THR A 34 -2.926 14.002 3.382 1.00 0.00 O ATOM 508 CB THR A 34 -3.552 12.134 0.675 1.00 0.00 C ATOM 509 OG1 THR A 34 -4.324 13.335 0.557 1.00 0.00 O ATOM 510 CG2 THR A 34 -4.465 10.971 1.033 1.00 0.00 C ATOM 0 H THR A 34 -2.060 10.283 1.423 1.00 0.00 H new ATOM 0 HA THR A 34 -1.726 13.043 1.379 1.00 0.00 H new ATOM 0 HB THR A 34 -3.071 11.916 -0.278 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.019 13.212 -0.123 1.00 0.00 H new ATOM 0 HG21 THR A 34 -5.232 10.861 0.266 1.00 0.00 H new ATOM 0 HG22 THR A 34 -3.879 10.054 1.094 1.00 0.00 H new ATOM 0 HG23 THR A 34 -4.939 11.163 1.996 1.00 0.00 H new ATOM 518 N GLY A 35 -3.814 11.962 3.717 1.00 0.00 N ATOM 519 CA GLY A 35 -4.463 12.352 4.955 1.00 0.00 C ATOM 520 C GLY A 35 -5.814 12.999 4.723 1.00 0.00 C ATOM 521 O GLY A 35 -6.055 14.120 5.167 1.00 0.00 O ATOM 0 H GLY A 35 -3.963 10.991 3.442 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -4.588 11.474 5.588 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -3.820 13.046 5.496 1.00 0.00 H new ATOM 525 N GLU A 36 -6.695 12.290 4.025 1.00 0.00 N ATOM 526 CA GLU A 36 -8.028 12.805 3.733 1.00 0.00 C ATOM 527 C GLU A 36 -8.840 12.971 5.015 1.00 0.00 C ATOM 528 O GLU A 36 -9.430 14.023 5.256 1.00 0.00 O ATOM 529 CB GLU A 36 -8.761 11.868 2.770 1.00 0.00 C ATOM 530 CG GLU A 36 -8.189 11.873 1.363 1.00 0.00 C ATOM 531 CD GLU A 36 -8.607 13.094 0.567 1.00 0.00 C ATOM 532 OE1 GLU A 36 -9.779 13.507 0.688 1.00 0.00 O ATOM 533 OE2 GLU A 36 -7.763 13.635 -0.177 1.00 0.00 O ATOM 0 H GLU A 36 -6.511 11.359 3.652 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.917 13.783 3.264 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -8.723 10.853 3.165 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -9.812 12.154 2.727 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.101 11.834 1.417 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.514 10.974 0.840 1.00 0.00 H new ATOM 540 N ASN A 37 -8.864 11.924 5.833 1.00 0.00 N ATOM 541 CA ASN A 37 -9.603 11.953 7.089 1.00 0.00 C ATOM 542 C ASN A 37 -9.000 12.971 8.052 1.00 0.00 C ATOM 543 O ASN A 37 -7.837 13.359 7.936 1.00 0.00 O ATOM 544 CB ASN A 37 -9.608 10.565 7.734 1.00 0.00 C ATOM 545 CG ASN A 37 -8.363 9.768 7.399 1.00 0.00 C ATOM 546 OD1 ASN A 37 -7.242 10.217 7.638 1.00 0.00 O ATOM 547 ND2 ASN A 37 -8.555 8.577 6.844 1.00 0.00 N ATOM 0 H ASN A 37 -8.380 11.045 5.648 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.629 12.249 6.871 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -9.689 10.670 8.816 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -10.488 10.016 7.401 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.755 7.994 6.598 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -9.503 8.245 6.664 1.00 0.00 H new ATOM 554 N PRO A 38 -9.808 13.414 9.027 1.00 0.00 N ATOM 555 CA PRO A 38 -9.375 14.392 10.030 1.00 0.00 C ATOM 556 C PRO A 38 -8.356 13.811 11.005 1.00 0.00 C ATOM 557 O PRO A 38 -8.708 13.386 12.105 1.00 0.00 O ATOM 558 CB PRO A 38 -10.672 14.747 10.762 1.00 0.00 C ATOM 559 CG PRO A 38 -11.549 13.557 10.577 1.00 0.00 C ATOM 560 CD PRO A 38 -11.205 12.994 9.226 1.00 0.00 C ATOM 0 HA PRO A 38 -8.877 15.248 9.575 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -10.489 14.944 11.818 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -11.129 15.644 10.345 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -11.377 12.820 11.362 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -12.601 13.837 10.627 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -11.305 11.909 9.206 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -11.858 13.389 8.448 1.00 0.00 H new ATOM 568 N SER A 39 -7.092 13.796 10.593 1.00 0.00 N ATOM 569 CA SER A 39 -6.022 13.264 11.428 1.00 0.00 C ATOM 570 C SER A 39 -5.896 14.062 12.723 1.00 0.00 C ATOM 571 O SER A 39 -5.888 15.292 12.709 1.00 0.00 O ATOM 572 CB SER A 39 -4.694 13.288 10.670 1.00 0.00 C ATOM 573 OG SER A 39 -3.604 13.044 11.542 1.00 0.00 O ATOM 0 H SER A 39 -6.784 14.146 9.686 1.00 0.00 H new ATOM 0 HA SER A 39 -6.270 12.233 11.679 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.708 12.536 9.881 1.00 0.00 H new ATOM 0 HB3 SER A 39 -4.566 14.256 10.185 1.00 0.00 H new ATOM 0 HG SER A 39 -2.767 13.063 11.033 1.00 0.00 H new ATOM 579 N GLY A 40 -5.797 13.351 13.842 1.00 0.00 N ATOM 580 CA GLY A 40 -5.672 14.008 15.130 1.00 0.00 C ATOM 581 C GLY A 40 -4.340 13.729 15.797 1.00 0.00 C ATOM 582 O GLY A 40 -3.808 12.621 15.728 1.00 0.00 O ATOM 0 H GLY A 40 -5.801 12.332 13.880 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -5.791 15.084 14.999 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.479 13.676 15.784 1.00 0.00 H new ATOM 586 N PRO A 41 -3.780 14.751 16.459 1.00 0.00 N ATOM 587 CA PRO A 41 -2.494 14.635 17.154 1.00 0.00 C ATOM 588 C PRO A 41 -2.582 13.752 18.394 1.00 0.00 C ATOM 589 O PRO A 41 -3.559 13.810 19.140 1.00 0.00 O ATOM 590 CB PRO A 41 -2.171 16.079 17.547 1.00 0.00 C ATOM 591 CG PRO A 41 -3.496 16.755 17.626 1.00 0.00 C ATOM 592 CD PRO A 41 -4.358 16.100 16.583 1.00 0.00 C ATOM 0 HA PRO A 41 -1.733 14.169 16.528 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.647 16.122 18.502 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -1.527 16.556 16.808 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -3.932 16.644 18.619 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.400 17.824 17.438 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -5.403 16.062 16.891 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.324 16.640 15.637 1.00 0.00 H new ATOM 600 N SER A 42 -1.556 12.935 18.607 1.00 0.00 N ATOM 601 CA SER A 42 -1.519 12.037 19.756 1.00 0.00 C ATOM 602 C SER A 42 -1.061 12.777 21.009 1.00 0.00 C ATOM 603 O SER A 42 -0.191 13.645 20.948 1.00 0.00 O ATOM 604 CB SER A 42 -0.587 10.856 19.477 1.00 0.00 C ATOM 605 OG SER A 42 -0.581 9.945 20.563 1.00 0.00 O ATOM 0 H SER A 42 -0.739 12.876 17.999 1.00 0.00 H new ATOM 0 HA SER A 42 -2.528 11.662 19.926 1.00 0.00 H new ATOM 0 HB2 SER A 42 -0.906 10.343 18.570 1.00 0.00 H new ATOM 0 HB3 SER A 42 0.424 11.221 19.298 1.00 0.00 H new ATOM 0 HG SER A 42 0.020 9.198 20.360 1.00 0.00 H new ATOM 611 N SER A 43 -1.654 12.425 22.146 1.00 0.00 N ATOM 612 CA SER A 43 -1.311 13.058 23.414 1.00 0.00 C ATOM 613 C SER A 43 0.121 12.721 23.819 1.00 0.00 C ATOM 614 O SER A 43 0.670 11.699 23.410 1.00 0.00 O ATOM 615 CB SER A 43 -2.281 12.611 24.510 1.00 0.00 C ATOM 616 OG SER A 43 -3.595 13.072 24.246 1.00 0.00 O ATOM 0 H SER A 43 -2.374 11.705 22.215 1.00 0.00 H new ATOM 0 HA SER A 43 -1.390 14.138 23.286 1.00 0.00 H new ATOM 0 HB2 SER A 43 -2.281 11.523 24.579 1.00 0.00 H new ATOM 0 HB3 SER A 43 -1.945 12.992 25.475 1.00 0.00 H new ATOM 0 HG SER A 43 -4.196 12.772 24.959 1.00 0.00 H new ATOM 622 N GLY A 44 0.721 13.589 24.627 1.00 0.00 N ATOM 623 CA GLY A 44 2.083 13.367 25.075 1.00 0.00 C ATOM 624 C GLY A 44 2.303 11.959 25.589 1.00 0.00 C ATOM 625 O GLY A 44 1.386 11.387 26.178 1.00 0.00 O ATOM 0 H GLY A 44 0.288 14.443 24.980 1.00 0.00 H new ATOM 0 HA2 GLY A 44 2.769 13.561 24.251 1.00 0.00 H new ATOM 0 HA3 GLY A 44 2.323 14.080 25.864 1.00 0.00 H new TER 629 GLY A 44 HETATM 630 ZN ZN A 201 2.068 3.976 1.198 1.00 0.00 ZN