USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 314 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 24 HIS : no HD1:sc= -6.86! C(o=-9!,f=-5.4!) USER MOD Set 1.2: A 27 ASN : amide:sc= -2.12! C(o=-9!,f=-6.2!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 39:sc= 0.286 USER MOD Single : A 11 ASN : amide:sc= -2.59 K(o=-2.6,f=-4.9!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=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 THR OG1 : rot 180:sc= 0.00365 USER MOD Single : A 32 GLN : amide:sc= -1.57 K(o=-1.6,f=-3.4!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -0:sc= 1.04 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 -55:sc= 0.144 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.239 -20.280 -11.728 1.00 0.00 N ATOM 2 CA GLY A 1 9.024 -19.519 -11.953 1.00 0.00 C ATOM 3 C GLY A 1 7.887 -19.964 -11.054 1.00 0.00 C ATOM 4 O GLY A 1 7.492 -21.130 -11.073 1.00 0.00 O ATOM 0 H1 GLY A 1 10.986 -19.938 -12.366 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.545 -20.161 -10.741 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.058 -21.287 -11.915 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.225 -18.461 -11.783 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.721 -19.623 -12.995 1.00 0.00 H new ATOM 8 N SER A 2 7.361 -19.034 -10.264 1.00 0.00 N ATOM 9 CA SER A 2 6.266 -19.338 -9.350 1.00 0.00 C ATOM 10 C SER A 2 4.917 -19.081 -10.013 1.00 0.00 C ATOM 11 O SER A 2 4.823 -18.328 -10.983 1.00 0.00 O ATOM 12 CB SER A 2 6.389 -18.499 -8.076 1.00 0.00 C ATOM 13 OG SER A 2 5.827 -19.175 -6.964 1.00 0.00 O ATOM 0 H SER A 2 7.675 -18.064 -10.238 1.00 0.00 H new ATOM 0 HA SER A 2 6.327 -20.394 -9.088 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.439 -18.281 -7.880 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.886 -17.543 -8.217 1.00 0.00 H new ATOM 0 HG SER A 2 5.920 -18.619 -6.162 1.00 0.00 H new ATOM 19 N SER A 3 3.874 -19.713 -9.484 1.00 0.00 N ATOM 20 CA SER A 3 2.529 -19.557 -10.027 1.00 0.00 C ATOM 21 C SER A 3 2.188 -18.082 -10.216 1.00 0.00 C ATOM 22 O SER A 3 1.880 -17.641 -11.323 1.00 0.00 O ATOM 23 CB SER A 3 1.504 -20.214 -9.102 1.00 0.00 C ATOM 24 OG SER A 3 0.288 -20.467 -9.785 1.00 0.00 O ATOM 0 H SER A 3 3.934 -20.338 -8.680 1.00 0.00 H new ATOM 0 HA SER A 3 2.497 -20.047 -11.000 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.907 -21.149 -8.713 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.316 -19.567 -8.245 1.00 0.00 H new ATOM 0 HG SER A 3 -0.350 -20.889 -9.172 1.00 0.00 H new ATOM 30 N GLY A 4 2.245 -17.323 -9.126 1.00 0.00 N ATOM 31 CA GLY A 4 1.940 -15.906 -9.192 1.00 0.00 C ATOM 32 C GLY A 4 1.479 -15.349 -7.859 1.00 0.00 C ATOM 33 O GLY A 4 0.908 -16.071 -7.042 1.00 0.00 O ATOM 0 H GLY A 4 2.497 -17.664 -8.198 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.825 -15.362 -9.523 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.165 -15.739 -9.940 1.00 0.00 H new ATOM 37 N SER A 5 1.729 -14.062 -7.638 1.00 0.00 N ATOM 38 CA SER A 5 1.341 -13.411 -6.393 1.00 0.00 C ATOM 39 C SER A 5 0.237 -12.387 -6.637 1.00 0.00 C ATOM 40 O SER A 5 0.436 -11.400 -7.345 1.00 0.00 O ATOM 41 CB SER A 5 2.551 -12.730 -5.750 1.00 0.00 C ATOM 42 OG SER A 5 3.572 -13.670 -5.463 1.00 0.00 O ATOM 0 H SER A 5 2.199 -13.450 -8.305 1.00 0.00 H new ATOM 0 HA SER A 5 0.961 -14.175 -5.715 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.938 -11.961 -6.419 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.245 -12.229 -4.832 1.00 0.00 H new ATOM 0 HG SER A 5 4.335 -13.210 -5.054 1.00 0.00 H new ATOM 48 N SER A 6 -0.928 -12.629 -6.045 1.00 0.00 N ATOM 49 CA SER A 6 -2.066 -11.731 -6.200 1.00 0.00 C ATOM 50 C SER A 6 -2.774 -11.516 -4.866 1.00 0.00 C ATOM 51 O SER A 6 -2.739 -12.374 -3.985 1.00 0.00 O ATOM 52 CB SER A 6 -3.050 -12.293 -7.227 1.00 0.00 C ATOM 53 OG SER A 6 -4.004 -11.317 -7.607 1.00 0.00 O ATOM 0 H SER A 6 -1.109 -13.440 -5.453 1.00 0.00 H new ATOM 0 HA SER A 6 -1.693 -10.770 -6.553 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.506 -12.636 -8.107 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.560 -13.161 -6.809 1.00 0.00 H new ATOM 0 HG SER A 6 -4.620 -11.701 -8.265 1.00 0.00 H new ATOM 59 N GLY A 7 -3.418 -10.361 -4.724 1.00 0.00 N ATOM 60 CA GLY A 7 -4.125 -10.052 -3.495 1.00 0.00 C ATOM 61 C GLY A 7 -5.437 -9.335 -3.745 1.00 0.00 C ATOM 62 O GLY A 7 -6.456 -9.655 -3.132 1.00 0.00 O ATOM 0 H GLY A 7 -3.462 -9.634 -5.438 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.318 -10.975 -2.948 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.491 -9.432 -2.861 1.00 0.00 H new ATOM 66 N THR A 8 -5.414 -8.361 -4.650 1.00 0.00 N ATOM 67 CA THR A 8 -6.610 -7.595 -4.978 1.00 0.00 C ATOM 68 C THR A 8 -7.853 -8.476 -4.948 1.00 0.00 C ATOM 69 O THR A 8 -8.008 -9.376 -5.772 1.00 0.00 O ATOM 70 CB THR A 8 -6.493 -6.939 -6.367 1.00 0.00 C ATOM 71 OG1 THR A 8 -6.100 -7.916 -7.338 1.00 0.00 O ATOM 72 CG2 THR A 8 -5.482 -5.802 -6.346 1.00 0.00 C ATOM 0 H THR A 8 -4.580 -8.084 -5.169 1.00 0.00 H new ATOM 0 HA THR A 8 -6.703 -6.815 -4.222 1.00 0.00 H new ATOM 0 HB THR A 8 -7.468 -6.532 -6.635 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.560 -8.762 -7.155 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.417 -5.355 -7.338 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.799 -5.046 -5.627 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.505 -6.189 -6.058 1.00 0.00 H new ATOM 80 N GLY A 9 -8.738 -8.210 -3.992 1.00 0.00 N ATOM 81 CA GLY A 9 -9.958 -8.988 -3.873 1.00 0.00 C ATOM 82 C GLY A 9 -10.371 -9.200 -2.430 1.00 0.00 C ATOM 83 O GLY A 9 -11.414 -8.711 -1.999 1.00 0.00 O ATOM 0 H GLY A 9 -8.632 -7.470 -3.298 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.762 -8.482 -4.407 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.816 -9.956 -4.353 1.00 0.00 H new ATOM 87 N GLU A 10 -9.551 -9.934 -1.683 1.00 0.00 N ATOM 88 CA GLU A 10 -9.840 -10.212 -0.281 1.00 0.00 C ATOM 89 C GLU A 10 -9.428 -9.038 0.602 1.00 0.00 C ATOM 90 O GLU A 10 -10.236 -8.503 1.360 1.00 0.00 O ATOM 91 CB GLU A 10 -9.116 -11.482 0.169 1.00 0.00 C ATOM 92 CG GLU A 10 -9.317 -11.808 1.640 1.00 0.00 C ATOM 93 CD GLU A 10 -10.725 -12.282 1.945 1.00 0.00 C ATOM 94 OE1 GLU A 10 -11.075 -13.406 1.529 1.00 0.00 O ATOM 95 OE2 GLU A 10 -11.476 -11.530 2.600 1.00 0.00 O ATOM 0 H GLU A 10 -8.683 -10.346 -2.025 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.915 -10.360 -0.180 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.466 -12.322 -0.432 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.050 -11.371 -0.028 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.606 -12.578 1.938 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.098 -10.923 2.238 1.00 0.00 H new ATOM 102 N ASN A 11 -8.163 -8.643 0.499 1.00 0.00 N ATOM 103 CA ASN A 11 -7.642 -7.533 1.289 1.00 0.00 C ATOM 104 C ASN A 11 -8.037 -6.194 0.674 1.00 0.00 C ATOM 105 O ASN A 11 -8.037 -6.019 -0.544 1.00 0.00 O ATOM 106 CB ASN A 11 -6.118 -7.628 1.397 1.00 0.00 C ATOM 107 CG ASN A 11 -5.418 -7.121 0.150 1.00 0.00 C ATOM 108 OD1 ASN A 11 -4.864 -6.021 0.140 1.00 0.00 O ATOM 109 ND2 ASN A 11 -5.441 -7.922 -0.908 1.00 0.00 N ATOM 0 H ASN A 11 -7.480 -9.075 -0.123 1.00 0.00 H new ATOM 0 HA ASN A 11 -8.075 -7.595 2.287 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.781 -7.053 2.259 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.833 -8.665 1.575 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.987 -7.635 -1.775 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -5.912 -8.825 -0.854 1.00 0.00 H new ATOM 116 N PRO A 12 -8.383 -5.227 1.536 1.00 0.00 N ATOM 117 CA PRO A 12 -8.786 -3.886 1.101 1.00 0.00 C ATOM 118 C PRO A 12 -7.622 -3.090 0.522 1.00 0.00 C ATOM 119 O PRO A 12 -7.716 -2.542 -0.577 1.00 0.00 O ATOM 120 CB PRO A 12 -9.293 -3.232 2.389 1.00 0.00 C ATOM 121 CG PRO A 12 -8.584 -3.953 3.483 1.00 0.00 C ATOM 122 CD PRO A 12 -8.406 -5.366 3.002 1.00 0.00 C ATOM 0 HA PRO A 12 -9.529 -3.923 0.304 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.068 -2.166 2.407 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.374 -3.332 2.485 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.621 -3.489 3.696 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.162 -3.925 4.407 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.482 -5.805 3.379 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.222 -6.009 3.332 1.00 0.00 H new ATOM 130 N PHE A 13 -6.523 -3.030 1.267 1.00 0.00 N ATOM 131 CA PHE A 13 -5.340 -2.300 0.827 1.00 0.00 C ATOM 132 C PHE A 13 -4.108 -2.736 1.616 1.00 0.00 C ATOM 133 O PHE A 13 -4.113 -2.732 2.847 1.00 0.00 O ATOM 134 CB PHE A 13 -5.555 -0.794 0.987 1.00 0.00 C ATOM 135 CG PHE A 13 -6.737 -0.272 0.221 1.00 0.00 C ATOM 136 CD1 PHE A 13 -6.651 -0.050 -1.144 1.00 0.00 C ATOM 137 CD2 PHE A 13 -7.934 -0.005 0.865 1.00 0.00 C ATOM 138 CE1 PHE A 13 -7.737 0.430 -1.851 1.00 0.00 C ATOM 139 CE2 PHE A 13 -9.024 0.475 0.163 1.00 0.00 C ATOM 140 CZ PHE A 13 -8.925 0.692 -1.197 1.00 0.00 C ATOM 0 H PHE A 13 -6.427 -3.478 2.178 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.175 -2.526 -0.226 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.687 -0.564 2.044 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.658 -0.270 0.657 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.725 -0.254 -1.661 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.017 -0.174 1.929 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.657 0.600 -2.914 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.951 0.680 0.677 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.775 1.066 -1.748 1.00 0.00 H new ATOM 150 N ILE A 14 -3.055 -3.111 0.897 1.00 0.00 N ATOM 151 CA ILE A 14 -1.817 -3.549 1.529 1.00 0.00 C ATOM 152 C ILE A 14 -0.622 -2.761 1.001 1.00 0.00 C ATOM 153 O ILE A 14 -0.282 -2.844 -0.179 1.00 0.00 O ATOM 154 CB ILE A 14 -1.568 -5.051 1.299 1.00 0.00 C ATOM 155 CG1 ILE A 14 -2.607 -5.883 2.053 1.00 0.00 C ATOM 156 CG2 ILE A 14 -0.160 -5.428 1.736 1.00 0.00 C ATOM 157 CD1 ILE A 14 -2.603 -7.346 1.670 1.00 0.00 C ATOM 0 H ILE A 14 -3.035 -3.120 -0.123 1.00 0.00 H new ATOM 0 HA ILE A 14 -1.927 -3.367 2.598 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.665 -5.262 0.234 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.423 -5.796 3.124 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.598 -5.469 1.865 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.001 -6.493 1.567 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.566 -4.855 1.158 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.036 -5.206 2.796 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.364 -7.874 2.244 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.817 -7.444 0.606 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.624 -7.775 1.884 1.00 0.00 H new ATOM 169 N CYS A 15 0.012 -1.997 1.884 1.00 0.00 N ATOM 170 CA CYS A 15 1.170 -1.194 1.509 1.00 0.00 C ATOM 171 C CYS A 15 2.186 -2.032 0.739 1.00 0.00 C ATOM 172 O CYS A 15 2.659 -3.058 1.228 1.00 0.00 O ATOM 173 CB CYS A 15 1.826 -0.595 2.755 1.00 0.00 C ATOM 174 SG CYS A 15 2.957 0.790 2.407 1.00 0.00 S ATOM 0 H CYS A 15 -0.257 -1.917 2.865 1.00 0.00 H new ATOM 0 HA CYS A 15 0.827 -0.386 0.863 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.045 -0.251 3.434 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.377 -1.379 3.275 1.00 0.00 H new ATOM 179 N SER A 16 2.518 -1.587 -0.469 1.00 0.00 N ATOM 180 CA SER A 16 3.475 -2.296 -1.309 1.00 0.00 C ATOM 181 C SER A 16 4.906 -1.903 -0.955 1.00 0.00 C ATOM 182 O SER A 16 5.797 -1.934 -1.803 1.00 0.00 O ATOM 183 CB SER A 16 3.205 -2.003 -2.786 1.00 0.00 C ATOM 184 OG SER A 16 2.105 -2.760 -3.263 1.00 0.00 O ATOM 0 H SER A 16 2.138 -0.738 -0.888 1.00 0.00 H new ATOM 0 HA SER A 16 3.355 -3.364 -1.130 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.004 -0.940 -2.918 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.093 -2.235 -3.374 1.00 0.00 H new ATOM 0 HG SER A 16 1.951 -2.554 -4.209 1.00 0.00 H new ATOM 190 N GLU A 17 5.116 -1.533 0.305 1.00 0.00 N ATOM 191 CA GLU A 17 6.438 -1.133 0.772 1.00 0.00 C ATOM 192 C GLU A 17 6.802 -1.859 2.063 1.00 0.00 C ATOM 193 O GLU A 17 7.955 -2.239 2.272 1.00 0.00 O ATOM 194 CB GLU A 17 6.489 0.380 0.993 1.00 0.00 C ATOM 195 CG GLU A 17 6.164 1.189 -0.252 1.00 0.00 C ATOM 196 CD GLU A 17 6.675 2.614 -0.172 1.00 0.00 C ATOM 197 OE1 GLU A 17 7.906 2.808 -0.258 1.00 0.00 O ATOM 198 OE2 GLU A 17 5.845 3.535 -0.022 1.00 0.00 O ATOM 0 H GLU A 17 4.388 -1.502 1.019 1.00 0.00 H new ATOM 0 HA GLU A 17 7.163 -1.406 0.006 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.787 0.647 1.783 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.484 0.654 1.345 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.600 0.699 -1.123 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.084 1.202 -0.401 1.00 0.00 H new ATOM 205 N CYS A 18 5.811 -2.048 2.928 1.00 0.00 N ATOM 206 CA CYS A 18 6.025 -2.727 4.200 1.00 0.00 C ATOM 207 C CYS A 18 5.082 -3.918 4.346 1.00 0.00 C ATOM 208 O CYS A 18 5.502 -5.015 4.712 1.00 0.00 O ATOM 209 CB CYS A 18 5.819 -1.754 5.363 1.00 0.00 C ATOM 210 SG CYS A 18 4.165 -0.992 5.410 1.00 0.00 S ATOM 0 H CYS A 18 4.851 -1.740 2.771 1.00 0.00 H new ATOM 0 HA CYS A 18 7.051 -3.094 4.219 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.990 -2.283 6.300 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.569 -0.966 5.300 1.00 0.00 H new ATOM 215 N GLY A 19 3.804 -3.693 4.056 1.00 0.00 N ATOM 216 CA GLY A 19 2.822 -4.756 4.161 1.00 0.00 C ATOM 217 C GLY A 19 1.800 -4.496 5.250 1.00 0.00 C ATOM 218 O GLY A 19 1.484 -5.386 6.041 1.00 0.00 O ATOM 0 H GLY A 19 3.432 -2.794 3.750 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.310 -4.869 3.206 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.331 -5.698 4.363 1.00 0.00 H new ATOM 222 N LYS A 20 1.283 -3.273 5.294 1.00 0.00 N ATOM 223 CA LYS A 20 0.291 -2.897 6.295 1.00 0.00 C ATOM 224 C LYS A 20 -1.106 -2.849 5.685 1.00 0.00 C ATOM 225 O LYS A 20 -1.280 -2.432 4.540 1.00 0.00 O ATOM 226 CB LYS A 20 0.641 -1.537 6.903 1.00 0.00 C ATOM 227 CG LYS A 20 0.098 -1.342 8.308 1.00 0.00 C ATOM 228 CD LYS A 20 0.754 -0.159 9.000 1.00 0.00 C ATOM 229 CE LYS A 20 2.046 -0.565 9.692 1.00 0.00 C ATOM 230 NZ LYS A 20 2.323 0.277 10.889 1.00 0.00 N ATOM 0 H LYS A 20 1.534 -2.525 4.648 1.00 0.00 H new ATOM 0 HA LYS A 20 0.299 -3.652 7.081 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.725 -1.425 6.923 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.251 -0.749 6.259 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.980 -1.187 8.264 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.267 -2.246 8.893 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.962 0.622 8.269 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.065 0.264 9.732 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.985 -1.612 9.991 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.876 -0.482 8.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.212 -0.031 11.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.407 1.273 10.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.544 0.178 11.571 1.00 0.00 H new ATOM 244 N VAL A 21 -2.099 -3.277 6.458 1.00 0.00 N ATOM 245 CA VAL A 21 -3.482 -3.280 5.994 1.00 0.00 C ATOM 246 C VAL A 21 -4.260 -2.108 6.581 1.00 0.00 C ATOM 247 O VAL A 21 -4.283 -1.909 7.795 1.00 0.00 O ATOM 248 CB VAL A 21 -4.196 -4.593 6.366 1.00 0.00 C ATOM 249 CG1 VAL A 21 -5.580 -4.645 5.737 1.00 0.00 C ATOM 250 CG2 VAL A 21 -3.362 -5.792 5.938 1.00 0.00 C ATOM 0 H VAL A 21 -1.972 -3.626 7.408 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.452 -3.186 4.908 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.314 -4.628 7.449 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.069 -5.580 6.011 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.175 -3.805 6.096 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.489 -4.587 4.652 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.881 -6.711 6.208 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.212 -5.764 4.859 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.395 -5.760 6.440 1.00 0.00 H new ATOM 260 N PHE A 22 -4.899 -1.334 5.709 1.00 0.00 N ATOM 261 CA PHE A 22 -5.679 -0.180 6.140 1.00 0.00 C ATOM 262 C PHE A 22 -7.147 -0.342 5.757 1.00 0.00 C ATOM 263 O PHE A 22 -7.474 -0.999 4.768 1.00 0.00 O ATOM 264 CB PHE A 22 -5.118 1.102 5.521 1.00 0.00 C ATOM 265 CG PHE A 22 -3.620 1.195 5.589 1.00 0.00 C ATOM 266 CD1 PHE A 22 -2.826 0.340 4.841 1.00 0.00 C ATOM 267 CD2 PHE A 22 -3.007 2.136 6.399 1.00 0.00 C ATOM 268 CE1 PHE A 22 -1.448 0.422 4.902 1.00 0.00 C ATOM 269 CE2 PHE A 22 -1.629 2.224 6.463 1.00 0.00 C ATOM 270 CZ PHE A 22 -0.848 1.366 5.713 1.00 0.00 C ATOM 0 H PHE A 22 -4.892 -1.485 4.700 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.610 -0.112 7.226 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.431 1.160 4.478 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.551 1.962 6.032 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.289 -0.398 4.203 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.613 2.809 6.988 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.840 -0.252 4.316 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.163 2.963 7.099 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.229 1.433 5.761 1.00 0.00 H new ATOM 280 N THR A 23 -8.029 0.261 6.549 1.00 0.00 N ATOM 281 CA THR A 23 -9.462 0.182 6.295 1.00 0.00 C ATOM 282 C THR A 23 -9.866 1.088 5.137 1.00 0.00 C ATOM 283 O THR A 23 -10.570 0.663 4.220 1.00 0.00 O ATOM 284 CB THR A 23 -10.276 0.571 7.544 1.00 0.00 C ATOM 285 OG1 THR A 23 -9.992 -0.335 8.615 1.00 0.00 O ATOM 286 CG2 THR A 23 -11.767 0.558 7.244 1.00 0.00 C ATOM 0 H THR A 23 -7.776 0.809 7.371 1.00 0.00 H new ATOM 0 HA THR A 23 -9.680 -0.854 6.036 1.00 0.00 H new ATOM 0 HB THR A 23 -9.990 1.581 7.837 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.512 -0.080 9.406 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.321 0.836 8.141 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.984 1.270 6.448 1.00 0.00 H new ATOM 0 HG23 THR A 23 -12.066 -0.441 6.928 1.00 0.00 H new ATOM 294 N HIS A 24 -9.416 2.338 5.185 1.00 0.00 N ATOM 295 CA HIS A 24 -9.730 3.303 4.138 1.00 0.00 C ATOM 296 C HIS A 24 -8.473 3.702 3.371 1.00 0.00 C ATOM 297 O HIS A 24 -7.511 4.203 3.953 1.00 0.00 O ATOM 298 CB HIS A 24 -10.389 4.545 4.740 1.00 0.00 C ATOM 299 CG HIS A 24 -9.673 5.079 5.942 1.00 0.00 C ATOM 300 ND1 HIS A 24 -9.161 6.358 6.006 1.00 0.00 N ATOM 301 CD2 HIS A 24 -9.385 4.500 7.131 1.00 0.00 C ATOM 302 CE1 HIS A 24 -8.588 6.542 7.182 1.00 0.00 C ATOM 303 NE2 HIS A 24 -8.711 5.430 7.884 1.00 0.00 N ATOM 0 H HIS A 24 -8.833 2.706 5.937 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.425 2.833 3.442 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.438 5.325 3.980 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -11.416 4.304 5.016 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -9.638 3.494 7.432 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -8.102 7.448 7.513 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -8.362 5.285 8.831 1.00 0.00 H new ATOM 311 N LYS A 25 -8.487 3.475 2.062 1.00 0.00 N ATOM 312 CA LYS A 25 -7.349 3.810 1.215 1.00 0.00 C ATOM 313 C LYS A 25 -6.628 5.049 1.737 1.00 0.00 C ATOM 314 O LYS A 25 -5.429 5.012 2.015 1.00 0.00 O ATOM 315 CB LYS A 25 -7.810 4.045 -0.225 1.00 0.00 C ATOM 316 CG LYS A 25 -6.698 4.500 -1.154 1.00 0.00 C ATOM 317 CD LYS A 25 -7.180 4.608 -2.591 1.00 0.00 C ATOM 318 CE LYS A 25 -7.034 3.287 -3.329 1.00 0.00 C ATOM 319 NZ LYS A 25 -7.112 3.464 -4.805 1.00 0.00 N ATOM 0 H LYS A 25 -9.275 3.060 1.564 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.654 2.971 1.235 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.242 3.123 -0.614 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.602 4.794 -0.226 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.319 5.467 -0.823 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.867 3.797 -1.100 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.225 4.919 -2.603 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -6.612 5.380 -3.109 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.080 2.829 -3.068 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.816 2.601 -3.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.008 2.540 -5.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.032 3.877 -5.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.350 4.098 -5.119 1.00 0.00 H new ATOM 333 N THR A 26 -7.367 6.147 1.869 1.00 0.00 N ATOM 334 CA THR A 26 -6.799 7.396 2.358 1.00 0.00 C ATOM 335 C THR A 26 -5.714 7.138 3.397 1.00 0.00 C ATOM 336 O THR A 26 -4.599 7.644 3.283 1.00 0.00 O ATOM 337 CB THR A 26 -7.881 8.302 2.975 1.00 0.00 C ATOM 338 OG1 THR A 26 -8.980 8.440 2.069 1.00 0.00 O ATOM 339 CG2 THR A 26 -7.314 9.674 3.306 1.00 0.00 C ATOM 0 H THR A 26 -8.361 6.195 1.644 1.00 0.00 H new ATOM 0 HA THR A 26 -6.360 7.901 1.498 1.00 0.00 H new ATOM 0 HB THR A 26 -8.229 7.838 3.898 1.00 0.00 H new ATOM 0 HG1 THR A 26 -9.664 9.016 2.470 1.00 0.00 H new ATOM 0 HG21 THR A 26 -8.097 10.296 3.740 1.00 0.00 H new ATOM 0 HG22 THR A 26 -6.497 9.568 4.020 1.00 0.00 H new ATOM 0 HG23 THR A 26 -6.941 10.143 2.395 1.00 0.00 H new ATOM 347 N ASN A 27 -6.049 6.346 4.410 1.00 0.00 N ATOM 348 CA ASN A 27 -5.102 6.020 5.471 1.00 0.00 C ATOM 349 C ASN A 27 -3.822 5.425 4.893 1.00 0.00 C ATOM 350 O ASN A 27 -2.717 5.830 5.257 1.00 0.00 O ATOM 351 CB ASN A 27 -5.732 5.038 6.461 1.00 0.00 C ATOM 352 CG ASN A 27 -5.191 5.208 7.867 1.00 0.00 C ATOM 353 OD1 ASN A 27 -4.200 4.582 8.244 1.00 0.00 O ATOM 354 ND2 ASN A 27 -5.841 6.060 8.652 1.00 0.00 N ATOM 0 H ASN A 27 -6.968 5.918 4.519 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.849 6.942 5.995 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.813 5.179 6.471 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.547 4.018 6.124 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.523 6.216 9.608 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.658 6.558 8.298 1.00 0.00 H new ATOM 361 N LEU A 28 -3.977 4.464 3.990 1.00 0.00 N ATOM 362 CA LEU A 28 -2.834 3.813 3.360 1.00 0.00 C ATOM 363 C LEU A 28 -1.967 4.829 2.623 1.00 0.00 C ATOM 364 O LEU A 28 -0.744 4.839 2.770 1.00 0.00 O ATOM 365 CB LEU A 28 -3.309 2.731 2.389 1.00 0.00 C ATOM 366 CG LEU A 28 -2.294 2.281 1.337 1.00 0.00 C ATOM 367 CD1 LEU A 28 -1.169 1.489 1.984 1.00 0.00 C ATOM 368 CD2 LEU A 28 -2.977 1.456 0.256 1.00 0.00 C ATOM 0 H LEU A 28 -4.884 4.118 3.677 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.233 3.351 4.143 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.613 1.859 2.968 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.197 3.097 1.875 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.864 3.168 0.872 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.457 1.178 1.220 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.662 2.113 2.720 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.581 0.608 2.477 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.240 1.144 -0.484 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.435 0.575 0.706 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.746 2.057 -0.229 1.00 0.00 H new ATOM 380 N ILE A 29 -2.608 5.683 1.833 1.00 0.00 N ATOM 381 CA ILE A 29 -1.896 6.705 1.076 1.00 0.00 C ATOM 382 C ILE A 29 -1.068 7.594 1.997 1.00 0.00 C ATOM 383 O ILE A 29 0.098 7.876 1.721 1.00 0.00 O ATOM 384 CB ILE A 29 -2.867 7.586 0.268 1.00 0.00 C ATOM 385 CG1 ILE A 29 -3.680 6.729 -0.704 1.00 0.00 C ATOM 386 CG2 ILE A 29 -2.103 8.666 -0.482 1.00 0.00 C ATOM 387 CD1 ILE A 29 -4.880 7.445 -1.283 1.00 0.00 C ATOM 0 H ILE A 29 -3.619 5.688 1.700 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.233 6.182 0.387 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.556 8.070 0.960 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.033 6.405 -1.519 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.018 5.830 -0.188 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.803 9.280 -1.048 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.565 9.292 0.230 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.393 8.201 -1.166 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.409 6.777 -1.963 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.549 7.745 -0.476 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.548 8.329 -1.828 1.00 0.00 H new ATOM 399 N ILE A 30 -1.678 8.031 3.094 1.00 0.00 N ATOM 400 CA ILE A 30 -0.995 8.886 4.058 1.00 0.00 C ATOM 401 C ILE A 30 0.119 8.128 4.772 1.00 0.00 C ATOM 402 O ILE A 30 1.164 8.695 5.093 1.00 0.00 O ATOM 403 CB ILE A 30 -1.974 9.445 5.107 1.00 0.00 C ATOM 404 CG1 ILE A 30 -3.131 10.173 4.419 1.00 0.00 C ATOM 405 CG2 ILE A 30 -1.249 10.379 6.064 1.00 0.00 C ATOM 406 CD1 ILE A 30 -4.247 10.563 5.363 1.00 0.00 C ATOM 0 H ILE A 30 -2.643 7.807 3.337 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.565 9.715 3.496 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.382 8.613 5.681 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.747 11.070 3.933 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.536 9.534 3.635 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -1.955 10.766 6.799 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -0.456 9.833 6.574 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -0.816 11.209 5.505 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -5.032 11.075 4.806 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -4.658 9.668 5.830 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -3.856 11.228 6.133 1.00 0.00 H new ATOM 418 N HIS A 31 -0.111 6.842 5.018 1.00 0.00 N ATOM 419 CA HIS A 31 0.875 6.005 5.692 1.00 0.00 C ATOM 420 C HIS A 31 2.094 5.778 4.804 1.00 0.00 C ATOM 421 O HIS A 31 3.233 5.922 5.249 1.00 0.00 O ATOM 422 CB HIS A 31 0.255 4.662 6.080 1.00 0.00 C ATOM 423 CG HIS A 31 1.255 3.555 6.209 1.00 0.00 C ATOM 424 ND1 HIS A 31 1.602 2.991 7.419 1.00 0.00 N ATOM 425 CD2 HIS A 31 1.984 2.906 5.271 1.00 0.00 C ATOM 426 CE1 HIS A 31 2.502 2.044 7.219 1.00 0.00 C ATOM 427 NE2 HIS A 31 2.750 1.973 5.924 1.00 0.00 N ATOM 0 H HIS A 31 -0.971 6.357 4.761 1.00 0.00 H new ATOM 0 HA HIS A 31 1.197 6.523 6.595 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.273 4.775 7.027 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.487 4.384 5.332 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.223 3.262 8.326 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.966 3.088 4.207 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.957 1.433 7.984 1.00 0.00 H new ATOM 435 N GLN A 32 1.847 5.422 3.548 1.00 0.00 N ATOM 436 CA GLN A 32 2.926 5.174 2.598 1.00 0.00 C ATOM 437 C GLN A 32 3.933 6.319 2.608 1.00 0.00 C ATOM 438 O GLN A 32 5.071 6.162 2.164 1.00 0.00 O ATOM 439 CB GLN A 32 2.360 4.988 1.189 1.00 0.00 C ATOM 440 CG GLN A 32 1.556 3.709 1.020 1.00 0.00 C ATOM 441 CD GLN A 32 0.652 3.745 -0.197 1.00 0.00 C ATOM 442 OE1 GLN A 32 0.281 4.816 -0.678 1.00 0.00 O ATOM 443 NE2 GLN A 32 0.292 2.571 -0.702 1.00 0.00 N ATOM 0 H GLN A 32 0.910 5.299 3.164 1.00 0.00 H new ATOM 0 HA GLN A 32 3.439 4.261 2.899 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.726 5.841 0.946 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.182 4.988 0.473 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.239 2.863 0.936 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.952 3.543 1.912 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.623 1.708 -0.271 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.315 2.533 -1.521 1.00 0.00 H new ATOM 452 N LYS A 33 3.508 7.470 3.116 1.00 0.00 N ATOM 453 CA LYS A 33 4.373 8.642 3.185 1.00 0.00 C ATOM 454 C LYS A 33 5.635 8.341 3.986 1.00 0.00 C ATOM 455 O LYS A 33 6.693 8.918 3.734 1.00 0.00 O ATOM 456 CB LYS A 33 3.623 9.818 3.817 1.00 0.00 C ATOM 457 CG LYS A 33 2.471 10.330 2.970 1.00 0.00 C ATOM 458 CD LYS A 33 2.161 11.787 3.273 1.00 0.00 C ATOM 459 CE LYS A 33 0.979 12.286 2.456 1.00 0.00 C ATOM 460 NZ LYS A 33 1.372 12.624 1.060 1.00 0.00 N ATOM 0 H LYS A 33 2.569 7.617 3.486 1.00 0.00 H new ATOM 0 HA LYS A 33 4.664 8.908 2.169 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.240 9.513 4.791 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.325 10.634 3.992 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.718 10.222 1.914 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.585 9.723 3.154 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.945 11.901 4.335 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.037 12.399 3.059 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.201 11.523 2.439 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.552 13.166 2.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.539 12.960 0.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.096 13.370 1.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.756 11.778 0.593 1.00 0.00 H new ATOM 474 N ILE A 34 5.517 7.434 4.949 1.00 0.00 N ATOM 475 CA ILE A 34 6.649 7.055 5.785 1.00 0.00 C ATOM 476 C ILE A 34 7.760 6.424 4.951 1.00 0.00 C ATOM 477 O ILE A 34 8.854 6.161 5.452 1.00 0.00 O ATOM 478 CB ILE A 34 6.229 6.068 6.890 1.00 0.00 C ATOM 479 CG1 ILE A 34 5.929 4.693 6.289 1.00 0.00 C ATOM 480 CG2 ILE A 34 5.018 6.600 7.641 1.00 0.00 C ATOM 481 CD1 ILE A 34 5.768 3.603 7.326 1.00 0.00 C ATOM 0 H ILE A 34 4.648 6.947 5.170 1.00 0.00 H new ATOM 0 HA ILE A 34 7.019 7.970 6.249 1.00 0.00 H new ATOM 0 HB ILE A 34 7.053 5.962 7.596 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.017 4.756 5.695 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.735 4.419 5.608 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.732 5.892 8.419 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.265 7.559 8.096 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.188 6.731 6.947 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.557 2.656 6.829 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.687 3.512 7.904 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.943 3.854 7.993 1.00 0.00 H new ATOM 493 N HIS A 35 7.472 6.185 3.676 1.00 0.00 N ATOM 494 CA HIS A 35 8.448 5.587 2.771 1.00 0.00 C ATOM 495 C HIS A 35 8.881 6.586 1.703 1.00 0.00 C ATOM 496 O HIS A 35 9.461 6.209 0.683 1.00 0.00 O ATOM 497 CB HIS A 35 7.864 4.338 2.111 1.00 0.00 C ATOM 498 CG HIS A 35 7.228 3.390 3.081 1.00 0.00 C ATOM 499 ND1 HIS A 35 7.919 2.796 4.116 1.00 0.00 N ATOM 500 CD2 HIS A 35 5.956 2.935 3.170 1.00 0.00 C ATOM 501 CE1 HIS A 35 7.100 2.015 4.799 1.00 0.00 C ATOM 502 NE2 HIS A 35 5.903 2.083 4.245 1.00 0.00 N ATOM 0 H HIS A 35 6.572 6.396 3.246 1.00 0.00 H new ATOM 0 HA HIS A 35 9.324 5.304 3.355 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.122 4.641 1.372 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.656 3.817 1.573 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.908 2.937 4.322 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.136 3.194 2.517 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.364 1.423 5.662 1.00 0.00 H new ATOM 510 N THR A 36 8.596 7.862 1.942 1.00 0.00 N ATOM 511 CA THR A 36 8.954 8.915 0.999 1.00 0.00 C ATOM 512 C THR A 36 9.713 10.040 1.694 1.00 0.00 C ATOM 513 O THR A 36 9.153 10.763 2.517 1.00 0.00 O ATOM 514 CB THR A 36 7.707 9.500 0.311 1.00 0.00 C ATOM 515 OG1 THR A 36 6.759 9.927 1.295 1.00 0.00 O ATOM 516 CG2 THR A 36 7.064 8.473 -0.609 1.00 0.00 C ATOM 0 H THR A 36 8.118 8.192 2.781 1.00 0.00 H new ATOM 0 HA THR A 36 9.596 8.460 0.245 1.00 0.00 H new ATOM 0 HB THR A 36 8.018 10.356 -0.288 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.113 9.745 2.191 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.185 8.909 -1.084 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.779 8.173 -1.375 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.767 7.600 -0.028 1.00 0.00 H new ATOM 524 N GLY A 37 10.991 10.183 1.356 1.00 0.00 N ATOM 525 CA GLY A 37 11.805 11.223 1.957 1.00 0.00 C ATOM 526 C GLY A 37 13.149 11.376 1.273 1.00 0.00 C ATOM 527 O GLY A 37 13.396 10.764 0.234 1.00 0.00 O ATOM 0 H GLY A 37 11.477 9.597 0.677 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.269 12.171 1.913 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.961 10.994 3.011 1.00 0.00 H new ATOM 531 N GLU A 38 14.018 12.195 1.855 1.00 0.00 N ATOM 532 CA GLU A 38 15.343 12.428 1.292 1.00 0.00 C ATOM 533 C GLU A 38 16.430 11.892 2.220 1.00 0.00 C ATOM 534 O GLU A 38 16.146 11.432 3.326 1.00 0.00 O ATOM 535 CB GLU A 38 15.561 13.922 1.043 1.00 0.00 C ATOM 536 CG GLU A 38 14.754 14.468 -0.123 1.00 0.00 C ATOM 537 CD GLU A 38 15.401 14.182 -1.465 1.00 0.00 C ATOM 538 OE1 GLU A 38 16.643 14.055 -1.510 1.00 0.00 O ATOM 539 OE2 GLU A 38 14.665 14.085 -2.469 1.00 0.00 O ATOM 0 H GLU A 38 13.829 12.708 2.716 1.00 0.00 H new ATOM 0 HA GLU A 38 15.405 11.896 0.342 1.00 0.00 H new ATOM 0 HB2 GLU A 38 15.299 14.474 1.946 1.00 0.00 H new ATOM 0 HB3 GLU A 38 16.620 14.100 0.856 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.755 14.032 -0.105 1.00 0.00 H new ATOM 0 HG3 GLU A 38 14.633 15.545 -0.004 1.00 0.00 H new ATOM 546 N ARG A 39 17.676 11.955 1.760 1.00 0.00 N ATOM 547 CA ARG A 39 18.805 11.475 2.547 1.00 0.00 C ATOM 548 C ARG A 39 20.055 12.304 2.266 1.00 0.00 C ATOM 549 O ARG A 39 20.325 12.700 1.132 1.00 0.00 O ATOM 550 CB ARG A 39 19.079 10.001 2.240 1.00 0.00 C ATOM 551 CG ARG A 39 19.417 9.736 0.782 1.00 0.00 C ATOM 552 CD ARG A 39 18.162 9.607 -0.067 1.00 0.00 C ATOM 553 NE ARG A 39 17.324 8.490 0.361 1.00 0.00 N ATOM 554 CZ ARG A 39 16.447 7.883 -0.431 1.00 0.00 C ATOM 555 NH1 ARG A 39 16.294 8.284 -1.686 1.00 0.00 N ATOM 556 NH2 ARG A 39 15.721 6.874 0.032 1.00 0.00 N ATOM 0 H ARG A 39 17.928 12.334 0.847 1.00 0.00 H new ATOM 0 HA ARG A 39 18.550 11.578 3.602 1.00 0.00 H new ATOM 0 HB2 ARG A 39 19.903 9.656 2.864 1.00 0.00 H new ATOM 0 HB3 ARG A 39 18.203 9.413 2.514 1.00 0.00 H new ATOM 0 HG2 ARG A 39 20.036 10.547 0.398 1.00 0.00 H new ATOM 0 HG3 ARG A 39 20.006 8.822 0.704 1.00 0.00 H new ATOM 0 HD2 ARG A 39 17.589 10.533 -0.010 1.00 0.00 H new ATOM 0 HD3 ARG A 39 18.443 9.470 -1.111 1.00 0.00 H new ATOM 0 HE ARG A 39 17.417 8.158 1.321 1.00 0.00 H new ATOM 0 HH11 ARG A 39 16.850 9.060 -2.045 1.00 0.00 H new ATOM 0 HH12 ARG A 39 15.620 7.816 -2.292 1.00 0.00 H new ATOM 0 HH21 ARG A 39 15.836 6.564 0.997 1.00 0.00 H new ATOM 0 HH22 ARG A 39 15.048 6.409 -0.577 1.00 0.00 H new ATOM 570 N PRO A 40 20.836 12.574 3.323 1.00 0.00 N ATOM 571 CA PRO A 40 22.069 13.359 3.215 1.00 0.00 C ATOM 572 C PRO A 40 23.169 12.611 2.470 1.00 0.00 C ATOM 573 O PRO A 40 22.953 11.507 1.971 1.00 0.00 O ATOM 574 CB PRO A 40 22.472 13.588 4.674 1.00 0.00 C ATOM 575 CG PRO A 40 21.858 12.453 5.419 1.00 0.00 C ATOM 576 CD PRO A 40 20.575 12.134 4.704 1.00 0.00 C ATOM 0 HA PRO A 40 21.918 14.279 2.650 1.00 0.00 H new ATOM 0 HB2 PRO A 40 23.556 13.597 4.789 1.00 0.00 H new ATOM 0 HB3 PRO A 40 22.105 14.547 5.040 1.00 0.00 H new ATOM 0 HG2 PRO A 40 22.523 11.589 5.432 1.00 0.00 H new ATOM 0 HG3 PRO A 40 21.669 12.725 6.457 1.00 0.00 H new ATOM 0 HD2 PRO A 40 20.343 11.070 4.750 1.00 0.00 H new ATOM 0 HD3 PRO A 40 19.729 12.664 5.141 1.00 0.00 H new ATOM 584 N SER A 41 24.349 13.219 2.399 1.00 0.00 N ATOM 585 CA SER A 41 25.482 12.611 1.711 1.00 0.00 C ATOM 586 C SER A 41 26.505 12.084 2.712 1.00 0.00 C ATOM 587 O SER A 41 27.712 12.162 2.484 1.00 0.00 O ATOM 588 CB SER A 41 26.143 13.627 0.777 1.00 0.00 C ATOM 589 OG SER A 41 26.821 14.630 1.512 1.00 0.00 O ATOM 0 H SER A 41 24.545 14.132 2.809 1.00 0.00 H new ATOM 0 HA SER A 41 25.111 11.773 1.121 1.00 0.00 H new ATOM 0 HB2 SER A 41 26.846 13.117 0.119 1.00 0.00 H new ATOM 0 HB3 SER A 41 25.387 14.087 0.141 1.00 0.00 H new ATOM 0 HG SER A 41 27.236 15.266 0.892 1.00 0.00 H new ATOM 595 N GLY A 42 26.013 11.545 3.824 1.00 0.00 N ATOM 596 CA GLY A 42 26.897 11.012 4.844 1.00 0.00 C ATOM 597 C GLY A 42 26.634 9.547 5.131 1.00 0.00 C ATOM 598 O GLY A 42 25.555 9.022 4.855 1.00 0.00 O ATOM 0 H GLY A 42 25.018 11.468 4.036 1.00 0.00 H new ATOM 0 HA2 GLY A 42 27.932 11.136 4.525 1.00 0.00 H new ATOM 0 HA3 GLY A 42 26.775 11.587 5.762 1.00 0.00 H new ATOM 602 N PRO A 43 27.638 8.862 5.698 1.00 0.00 N ATOM 603 CA PRO A 43 27.535 7.438 6.033 1.00 0.00 C ATOM 604 C PRO A 43 26.577 7.184 7.193 1.00 0.00 C ATOM 605 O PRO A 43 26.941 7.348 8.357 1.00 0.00 O ATOM 606 CB PRO A 43 28.965 7.062 6.428 1.00 0.00 C ATOM 607 CG PRO A 43 29.580 8.339 6.886 1.00 0.00 C ATOM 608 CD PRO A 43 28.952 9.423 6.054 1.00 0.00 C ATOM 0 HA PRO A 43 27.140 6.851 5.204 1.00 0.00 H new ATOM 0 HB2 PRO A 43 28.973 6.313 7.219 1.00 0.00 H new ATOM 0 HB3 PRO A 43 29.511 6.640 5.584 1.00 0.00 H new ATOM 0 HG2 PRO A 43 29.393 8.504 7.947 1.00 0.00 H new ATOM 0 HG3 PRO A 43 30.662 8.321 6.752 1.00 0.00 H new ATOM 0 HD2 PRO A 43 28.853 10.353 6.614 1.00 0.00 H new ATOM 0 HD3 PRO A 43 29.547 9.646 5.168 1.00 0.00 H new ATOM 616 N SER A 44 25.353 6.784 6.866 1.00 0.00 N ATOM 617 CA SER A 44 24.342 6.511 7.881 1.00 0.00 C ATOM 618 C SER A 44 24.533 5.119 8.477 1.00 0.00 C ATOM 619 O SER A 44 23.576 4.359 8.626 1.00 0.00 O ATOM 620 CB SER A 44 22.940 6.632 7.280 1.00 0.00 C ATOM 621 OG SER A 44 22.705 7.943 6.795 1.00 0.00 O ATOM 0 H SER A 44 25.037 6.642 5.907 1.00 0.00 H new ATOM 0 HA SER A 44 24.454 7.247 8.677 1.00 0.00 H new ATOM 0 HB2 SER A 44 22.826 5.914 6.468 1.00 0.00 H new ATOM 0 HB3 SER A 44 22.194 6.381 8.034 1.00 0.00 H new ATOM 0 HG SER A 44 21.803 7.994 6.414 1.00 0.00 H new ATOM 627 N SER A 45 25.776 4.793 8.816 1.00 0.00 N ATOM 628 CA SER A 45 26.095 3.492 9.392 1.00 0.00 C ATOM 629 C SER A 45 25.224 2.399 8.780 1.00 0.00 C ATOM 630 O SER A 45 24.741 1.510 9.480 1.00 0.00 O ATOM 631 CB SER A 45 25.904 3.522 10.910 1.00 0.00 C ATOM 632 OG SER A 45 26.527 2.408 11.524 1.00 0.00 O ATOM 0 H SER A 45 26.579 5.412 8.702 1.00 0.00 H new ATOM 0 HA SER A 45 27.138 3.269 9.169 1.00 0.00 H new ATOM 0 HB2 SER A 45 26.321 4.444 11.314 1.00 0.00 H new ATOM 0 HB3 SER A 45 24.840 3.523 11.146 1.00 0.00 H new ATOM 0 HG SER A 45 26.191 1.581 11.120 1.00 0.00 H new ATOM 638 N GLY A 46 25.029 2.472 7.467 1.00 0.00 N ATOM 639 CA GLY A 46 24.217 1.483 6.782 1.00 0.00 C ATOM 640 C GLY A 46 24.607 0.063 7.141 1.00 0.00 C ATOM 641 O GLY A 46 25.798 -0.219 7.262 1.00 0.00 O ATOM 0 H GLY A 46 25.419 3.198 6.866 1.00 0.00 H new ATOM 0 HA2 GLY A 46 23.168 1.643 7.032 1.00 0.00 H new ATOM 0 HA3 GLY A 46 24.313 1.622 5.705 1.00 0.00 H new TER 645 GLY A 46 HETATM 646 ZN ZN A 201 4.052 1.145 4.504 1.00 0.00 ZN