USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 207 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 1 GLY H1 : A 1 GLY N : A 31 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 31 ASN C :(NH2R) USER MOD Set 1.1: A 21 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 23 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 12 LYS NZ :NH3+ 153:sc= 1.28 (180deg=0) USER MOD Set 2.2: A 16 TYR OH : rot 180:sc= 1.1 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.111 (180deg=-0.111) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -135:sc= -0.0614 (180deg=-0.367) USER MOD Single : A 17 THR OG1 : rot -85:sc= 1.21 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 136:sc= -1.69! (180deg=-4.29!) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.36) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.949 3.898 2.699 1.00 0.00 N ATOM 2 CA GLY A 1 4.216 4.670 1.502 1.00 0.00 C ATOM 3 C GLY A 1 5.020 3.885 0.481 1.00 0.00 C ATOM 4 O GLY A 1 4.916 4.123 -0.721 1.00 0.00 O ATOM 0 H2 GLY A 1 3.398 4.473 3.368 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.272 4.983 1.056 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.758 5.577 1.770 1.00 0.00 H new ATOM 8 N SER A 2 5.830 2.951 0.961 1.00 0.00 N ATOM 9 CA SER A 2 6.666 2.131 0.090 1.00 0.00 C ATOM 10 C SER A 2 5.887 0.948 -0.494 1.00 0.00 C ATOM 11 O SER A 2 5.797 -0.113 0.123 1.00 0.00 O ATOM 12 CB SER A 2 7.879 1.624 0.870 1.00 0.00 C ATOM 13 OG SER A 2 8.560 2.695 1.498 1.00 0.00 O ATOM 0 H SER A 2 5.927 2.740 1.954 1.00 0.00 H new ATOM 0 HA SER A 2 6.996 2.752 -0.742 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.558 0.902 1.621 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.558 1.102 0.196 1.00 0.00 H new ATOM 0 HG SER A 2 9.331 2.347 1.993 1.00 0.00 H new ATOM 19 N ILE A 3 5.331 1.133 -1.685 1.00 0.00 N ATOM 20 CA ILE A 3 4.564 0.076 -2.353 1.00 0.00 C ATOM 21 C ILE A 3 5.432 -1.150 -2.690 1.00 0.00 C ATOM 22 O ILE A 3 5.061 -2.274 -2.347 1.00 0.00 O ATOM 23 CB ILE A 3 3.878 0.575 -3.655 1.00 0.00 C ATOM 24 CG1 ILE A 3 2.749 1.564 -3.350 1.00 0.00 C ATOM 25 CG2 ILE A 3 3.337 -0.598 -4.462 1.00 0.00 C ATOM 26 CD1 ILE A 3 3.220 2.969 -3.051 1.00 0.00 C ATOM 0 H ILE A 3 5.394 2.004 -2.213 1.00 0.00 H new ATOM 0 HA ILE A 3 3.796 -0.216 -1.637 1.00 0.00 H new ATOM 0 HB ILE A 3 4.635 1.093 -4.245 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.068 1.594 -4.201 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.178 1.195 -2.498 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.861 -0.227 -5.369 1.00 0.00 H new ATOM 0 HG22 ILE A 3 4.157 -1.265 -4.729 1.00 0.00 H new ATOM 0 HG23 ILE A 3 2.606 -1.143 -3.866 1.00 0.00 H new ATOM 0 HD11 ILE A 3 2.359 3.605 -2.846 1.00 0.00 H new ATOM 0 HD12 ILE A 3 3.876 2.955 -2.181 1.00 0.00 H new ATOM 0 HD13 ILE A 3 3.764 3.361 -3.910 1.00 0.00 H new ATOM 38 N PRO A 4 6.586 -0.962 -3.384 1.00 0.00 N ATOM 39 CA PRO A 4 7.475 -2.073 -3.781 1.00 0.00 C ATOM 40 C PRO A 4 7.865 -3.004 -2.635 1.00 0.00 C ATOM 41 O PRO A 4 8.160 -4.174 -2.860 1.00 0.00 O ATOM 42 CB PRO A 4 8.715 -1.361 -4.323 1.00 0.00 C ATOM 43 CG PRO A 4 8.208 -0.054 -4.813 1.00 0.00 C ATOM 44 CD PRO A 4 7.107 0.336 -3.869 1.00 0.00 C ATOM 0 HA PRO A 4 6.975 -2.727 -4.496 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.468 -1.229 -3.546 1.00 0.00 H new ATOM 0 HB3 PRO A 4 9.182 -1.932 -5.126 1.00 0.00 H new ATOM 0 HG2 PRO A 4 9.000 0.695 -4.821 1.00 0.00 H new ATOM 0 HG3 PRO A 4 7.837 -0.136 -5.835 1.00 0.00 H new ATOM 0 HD2 PRO A 4 7.481 0.949 -3.049 1.00 0.00 H new ATOM 0 HD3 PRO A 4 6.333 0.915 -4.373 1.00 0.00 H new ATOM 52 N ALA A 5 7.879 -2.479 -1.415 1.00 0.00 N ATOM 53 CA ALA A 5 8.247 -3.275 -0.251 1.00 0.00 C ATOM 54 C ALA A 5 7.258 -4.418 -0.023 1.00 0.00 C ATOM 55 O ALA A 5 7.657 -5.567 0.146 1.00 0.00 O ATOM 56 CB ALA A 5 8.333 -2.392 0.985 1.00 0.00 C ATOM 0 H ALA A 5 7.641 -1.509 -1.207 1.00 0.00 H new ATOM 0 HA ALA A 5 9.226 -3.715 -0.440 1.00 0.00 H new ATOM 0 HB1 ALA A 5 8.609 -2.999 1.847 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.086 -1.620 0.829 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.366 -1.923 1.165 1.00 0.00 H new ATOM 62 N CYS A 6 5.971 -4.095 -0.010 1.00 0.00 N ATOM 63 CA CYS A 6 4.938 -5.102 0.202 1.00 0.00 C ATOM 64 C CYS A 6 4.626 -5.848 -1.090 1.00 0.00 C ATOM 65 O CYS A 6 4.556 -7.075 -1.108 1.00 0.00 O ATOM 66 CB CYS A 6 3.661 -4.455 0.736 1.00 0.00 C ATOM 67 SG CYS A 6 3.964 -3.110 1.922 1.00 0.00 S ATOM 0 H CYS A 6 5.618 -3.147 -0.143 1.00 0.00 H new ATOM 0 HA CYS A 6 5.316 -5.814 0.936 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.084 -4.065 -0.102 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.050 -5.220 1.216 1.00 0.00 H new ATOM 72 N GLY A 7 4.421 -5.087 -2.168 1.00 0.00 N ATOM 73 CA GLY A 7 4.093 -5.677 -3.455 1.00 0.00 C ATOM 74 C GLY A 7 2.788 -6.450 -3.400 1.00 0.00 C ATOM 75 O GLY A 7 2.598 -7.427 -4.123 1.00 0.00 O ATOM 0 H GLY A 7 4.477 -4.069 -2.169 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.020 -4.892 -4.208 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.898 -6.343 -3.766 1.00 0.00 H new ATOM 79 N GLU A 8 1.896 -6.012 -2.522 1.00 0.00 N ATOM 80 CA GLU A 8 0.610 -6.664 -2.342 1.00 0.00 C ATOM 81 C GLU A 8 -0.507 -5.878 -3.011 1.00 0.00 C ATOM 82 O GLU A 8 -0.543 -4.645 -2.947 1.00 0.00 O ATOM 83 CB GLU A 8 0.310 -6.813 -0.851 1.00 0.00 C ATOM 84 CG GLU A 8 -0.921 -7.650 -0.552 1.00 0.00 C ATOM 85 CD GLU A 8 -1.283 -7.633 0.915 1.00 0.00 C ATOM 86 OE1 GLU A 8 -0.396 -7.898 1.748 1.00 0.00 O ATOM 87 OE2 GLU A 8 -2.452 -7.358 1.241 1.00 0.00 O ATOM 0 H GLU A 8 2.043 -5.202 -1.920 1.00 0.00 H new ATOM 0 HA GLU A 8 0.662 -7.648 -2.809 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.172 -7.264 -0.360 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.178 -5.822 -0.416 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.762 -7.277 -1.136 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.744 -8.678 -0.869 1.00 0.00 H new ATOM 94 N SER A 9 -1.428 -6.597 -3.631 1.00 0.00 N ATOM 95 CA SER A 9 -2.564 -5.981 -4.285 1.00 0.00 C ATOM 96 C SER A 9 -3.707 -5.835 -3.286 1.00 0.00 C ATOM 97 O SER A 9 -4.118 -6.806 -2.654 1.00 0.00 O ATOM 98 CB SER A 9 -3.000 -6.827 -5.480 1.00 0.00 C ATOM 99 OG SER A 9 -1.893 -7.117 -6.316 1.00 0.00 O ATOM 0 H SER A 9 -1.408 -7.615 -3.694 1.00 0.00 H new ATOM 0 HA SER A 9 -2.284 -4.992 -4.648 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.451 -7.755 -5.130 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.763 -6.296 -6.049 1.00 0.00 H new ATOM 0 HG SER A 9 -2.190 -7.661 -7.075 1.00 0.00 H new ATOM 105 N CYS A 10 -4.209 -4.624 -3.144 1.00 0.00 N ATOM 106 CA CYS A 10 -5.294 -4.355 -2.220 1.00 0.00 C ATOM 107 C CYS A 10 -6.638 -4.542 -2.907 1.00 0.00 C ATOM 108 O CYS A 10 -6.889 -3.976 -3.970 1.00 0.00 O ATOM 109 CB CYS A 10 -5.171 -2.935 -1.667 1.00 0.00 C ATOM 110 SG CYS A 10 -6.575 -2.403 -0.637 1.00 0.00 S ATOM 0 H CYS A 10 -3.881 -3.807 -3.659 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.231 -5.061 -1.392 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.257 -2.866 -1.077 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.065 -2.241 -2.501 1.00 0.00 H new ATOM 115 N PHE A 11 -7.498 -5.343 -2.297 1.00 0.00 N ATOM 116 CA PHE A 11 -8.818 -5.613 -2.850 1.00 0.00 C ATOM 117 C PHE A 11 -9.841 -5.804 -1.737 1.00 0.00 C ATOM 118 O PHE A 11 -10.754 -6.621 -1.846 1.00 0.00 O ATOM 119 CB PHE A 11 -8.771 -6.847 -3.768 1.00 0.00 C ATOM 120 CG PHE A 11 -7.903 -7.972 -3.261 1.00 0.00 C ATOM 121 CD1 PHE A 11 -8.102 -8.523 -2.003 1.00 0.00 C ATOM 122 CD2 PHE A 11 -6.884 -8.480 -4.053 1.00 0.00 C ATOM 123 CE1 PHE A 11 -7.303 -9.555 -1.547 1.00 0.00 C ATOM 124 CE2 PHE A 11 -6.083 -9.512 -3.601 1.00 0.00 C ATOM 125 CZ PHE A 11 -6.292 -10.049 -2.348 1.00 0.00 C ATOM 0 H PHE A 11 -7.305 -5.819 -1.416 1.00 0.00 H new ATOM 0 HA PHE A 11 -9.126 -4.753 -3.445 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -9.786 -7.221 -3.905 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -8.410 -6.540 -4.750 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -8.891 -8.141 -1.372 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.714 -8.064 -5.035 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -7.469 -9.974 -0.566 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.294 -9.898 -4.229 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.666 -10.855 -1.994 1.00 0.00 H new ATOM 135 N LYS A 12 -9.676 -5.033 -0.666 1.00 0.00 N ATOM 136 CA LYS A 12 -10.579 -5.094 0.483 1.00 0.00 C ATOM 137 C LYS A 12 -10.202 -4.046 1.528 1.00 0.00 C ATOM 138 O LYS A 12 -10.694 -4.080 2.663 1.00 0.00 O ATOM 139 CB LYS A 12 -10.541 -6.488 1.126 1.00 0.00 C ATOM 140 CG LYS A 12 -9.161 -6.893 1.627 1.00 0.00 C ATOM 141 CD LYS A 12 -9.177 -8.263 2.289 1.00 0.00 C ATOM 142 CE LYS A 12 -9.531 -9.362 1.299 1.00 0.00 C ATOM 143 NZ LYS A 12 -9.515 -10.707 1.935 1.00 0.00 N ATOM 0 H LYS A 12 -8.921 -4.354 -0.568 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.587 -4.890 0.123 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -11.242 -6.513 1.960 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -10.884 -7.224 0.399 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.460 -6.901 0.792 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.801 -6.150 2.339 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.199 -8.468 2.726 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -9.898 -8.264 3.107 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.519 -9.170 0.881 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.825 -9.344 0.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.164 -11.340 1.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.552 -11.097 1.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.818 -10.626 2.927 1.00 0.00 H new ATOM 157 N GLY A 13 -9.313 -3.129 1.157 1.00 0.00 N ATOM 158 CA GLY A 13 -8.871 -2.101 2.084 1.00 0.00 C ATOM 159 C GLY A 13 -7.877 -2.634 3.103 1.00 0.00 C ATOM 160 O GLY A 13 -7.024 -1.902 3.596 1.00 0.00 O ATOM 0 H GLY A 13 -8.890 -3.079 0.230 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.414 -1.284 1.526 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.735 -1.688 2.604 1.00 0.00 H new ATOM 164 N LYS A 14 -8.004 -3.914 3.422 1.00 0.00 N ATOM 165 CA LYS A 14 -7.131 -4.565 4.384 1.00 0.00 C ATOM 166 C LYS A 14 -5.950 -5.198 3.676 1.00 0.00 C ATOM 167 O LYS A 14 -6.115 -5.838 2.637 1.00 0.00 O ATOM 168 CB LYS A 14 -7.899 -5.639 5.158 1.00 0.00 C ATOM 169 CG LYS A 14 -9.257 -5.176 5.651 1.00 0.00 C ATOM 170 CD LYS A 14 -9.153 -3.865 6.404 1.00 0.00 C ATOM 171 CE LYS A 14 -10.519 -3.370 6.848 1.00 0.00 C ATOM 172 NZ LYS A 14 -11.426 -3.130 5.688 1.00 0.00 N ATOM 0 H LYS A 14 -8.714 -4.528 3.022 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.768 -3.812 5.083 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.032 -6.511 4.518 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.301 -5.958 6.012 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.933 -5.058 4.804 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.689 -5.937 6.300 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.511 -3.994 7.275 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.682 -3.115 5.769 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.971 -4.102 7.517 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.404 -2.447 7.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.915 -2.221 5.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.868 -3.106 4.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.127 -3.896 5.632 1.00 0.00 H new ATOM 186 N CYS A 15 -4.776 -5.031 4.249 1.00 0.00 N ATOM 187 CA CYS A 15 -3.565 -5.600 3.685 1.00 0.00 C ATOM 188 C CYS A 15 -3.081 -6.752 4.550 1.00 0.00 C ATOM 189 O CYS A 15 -3.171 -6.695 5.780 1.00 0.00 O ATOM 190 CB CYS A 15 -2.476 -4.535 3.557 1.00 0.00 C ATOM 191 SG CYS A 15 -2.969 -3.098 2.549 1.00 0.00 S ATOM 0 H CYS A 15 -4.632 -4.503 5.110 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.790 -5.977 2.687 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.199 -4.190 4.553 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.587 -4.988 3.117 1.00 0.00 H new ATOM 196 N TYR A 16 -2.585 -7.794 3.908 1.00 0.00 N ATOM 197 CA TYR A 16 -2.092 -8.967 4.607 1.00 0.00 C ATOM 198 C TYR A 16 -0.700 -8.700 5.161 1.00 0.00 C ATOM 199 O TYR A 16 -0.373 -9.109 6.278 1.00 0.00 O ATOM 200 CB TYR A 16 -2.073 -10.181 3.672 1.00 0.00 C ATOM 201 CG TYR A 16 -3.453 -10.698 3.298 1.00 0.00 C ATOM 202 CD1 TYR A 16 -4.460 -9.835 2.876 1.00 0.00 C ATOM 203 CD2 TYR A 16 -3.744 -12.055 3.365 1.00 0.00 C ATOM 204 CE1 TYR A 16 -5.713 -10.306 2.537 1.00 0.00 C ATOM 205 CE2 TYR A 16 -4.995 -12.535 3.026 1.00 0.00 C ATOM 206 CZ TYR A 16 -5.975 -11.658 2.613 1.00 0.00 C ATOM 207 OH TYR A 16 -7.225 -12.136 2.274 1.00 0.00 O ATOM 0 H TYR A 16 -2.513 -7.851 2.892 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.763 -9.185 5.438 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.537 -9.916 2.761 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -1.513 -10.985 4.149 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.257 -8.776 2.812 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -2.980 -12.746 3.687 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.483 -9.620 2.215 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.204 -13.593 3.084 1.00 0.00 H new ATOM 0 HH TYR A 16 -7.243 -13.110 2.382 1.00 0.00 H new ATOM 217 N THR A 17 0.111 -8.014 4.369 1.00 0.00 N ATOM 218 CA THR A 17 1.469 -7.678 4.759 1.00 0.00 C ATOM 219 C THR A 17 1.483 -6.739 5.970 1.00 0.00 C ATOM 220 O THR A 17 0.959 -5.620 5.922 1.00 0.00 O ATOM 221 CB THR A 17 2.239 -7.043 3.585 1.00 0.00 C ATOM 222 OG1 THR A 17 1.350 -6.261 2.774 1.00 0.00 O ATOM 223 CG2 THR A 17 2.904 -8.112 2.730 1.00 0.00 C ATOM 0 H THR A 17 -0.153 -7.677 3.443 1.00 0.00 H new ATOM 0 HA THR A 17 1.967 -8.606 5.040 1.00 0.00 H new ATOM 0 HB THR A 17 3.013 -6.397 3.999 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.906 -6.842 2.122 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.441 -7.639 1.908 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.604 -8.682 3.340 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.144 -8.782 2.328 1.00 0.00 H new ATOM 231 N PRO A 18 2.074 -7.198 7.087 1.00 0.00 N ATOM 232 CA PRO A 18 2.142 -6.425 8.327 1.00 0.00 C ATOM 233 C PRO A 18 2.810 -5.067 8.159 1.00 0.00 C ATOM 234 O PRO A 18 3.936 -4.955 7.662 1.00 0.00 O ATOM 235 CB PRO A 18 2.962 -7.306 9.276 1.00 0.00 C ATOM 236 CG PRO A 18 3.605 -8.339 8.412 1.00 0.00 C ATOM 237 CD PRO A 18 2.697 -8.521 7.231 1.00 0.00 C ATOM 0 HA PRO A 18 1.141 -6.197 8.693 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.711 -6.718 9.807 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.325 -7.768 10.030 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.597 -8.018 8.094 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.731 -9.276 8.954 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.251 -8.806 6.336 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.955 -9.300 7.408 1.00 0.00 H new ATOM 245 N GLY A 19 2.108 -4.035 8.594 1.00 0.00 N ATOM 246 CA GLY A 19 2.627 -2.689 8.507 1.00 0.00 C ATOM 247 C GLY A 19 2.276 -2.001 7.204 1.00 0.00 C ATOM 248 O GLY A 19 2.457 -0.794 7.076 1.00 0.00 O ATOM 0 H GLY A 19 1.179 -4.107 9.010 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.237 -2.101 9.338 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.711 -2.716 8.616 1.00 0.00 H new ATOM 252 N CYS A 20 1.776 -2.755 6.237 1.00 0.00 N ATOM 253 CA CYS A 20 1.405 -2.173 4.959 1.00 0.00 C ATOM 254 C CYS A 20 -0.038 -1.698 5.012 1.00 0.00 C ATOM 255 O CYS A 20 -0.868 -2.281 5.710 1.00 0.00 O ATOM 256 CB CYS A 20 1.601 -3.172 3.822 1.00 0.00 C ATOM 257 SG CYS A 20 3.300 -3.827 3.700 1.00 0.00 S ATOM 0 H CYS A 20 1.619 -3.760 6.312 1.00 0.00 H new ATOM 0 HA CYS A 20 2.055 -1.320 4.764 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.910 -4.004 3.959 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.339 -2.691 2.880 1.00 0.00 H new ATOM 262 N SER A 21 -0.329 -0.624 4.301 1.00 0.00 N ATOM 263 CA SER A 21 -1.666 -0.063 4.297 1.00 0.00 C ATOM 264 C SER A 21 -2.140 0.209 2.875 1.00 0.00 C ATOM 265 O SER A 21 -1.341 0.532 1.991 1.00 0.00 O ATOM 266 CB SER A 21 -1.689 1.227 5.124 1.00 0.00 C ATOM 267 OG SER A 21 -3.001 1.750 5.232 1.00 0.00 O ATOM 0 H SER A 21 0.343 -0.123 3.719 1.00 0.00 H new ATOM 0 HA SER A 21 -2.347 -0.787 4.744 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.292 1.030 6.120 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.037 1.969 4.662 1.00 0.00 H new ATOM 0 HG SER A 21 -2.983 2.571 5.766 1.00 0.00 H new ATOM 273 N CYS A 22 -3.445 0.081 2.668 1.00 0.00 N ATOM 274 CA CYS A 22 -4.065 0.314 1.369 1.00 0.00 C ATOM 275 C CYS A 22 -4.224 1.818 1.135 1.00 0.00 C ATOM 276 O CYS A 22 -5.311 2.310 0.839 1.00 0.00 O ATOM 277 CB CYS A 22 -5.425 -0.389 1.316 1.00 0.00 C ATOM 278 SG CYS A 22 -6.209 -0.431 -0.329 1.00 0.00 S ATOM 0 H CYS A 22 -4.105 -0.188 3.398 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.431 -0.094 0.582 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.302 -1.413 1.669 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.101 0.108 2.011 1.00 0.00 H new ATOM 283 N SER A 23 -3.124 2.539 1.297 1.00 0.00 N ATOM 284 CA SER A 23 -3.103 3.982 1.133 1.00 0.00 C ATOM 285 C SER A 23 -3.263 4.373 -0.331 1.00 0.00 C ATOM 286 O SER A 23 -3.652 5.497 -0.646 1.00 0.00 O ATOM 287 CB SER A 23 -1.790 4.533 1.693 1.00 0.00 C ATOM 288 OG SER A 23 -1.538 4.002 2.985 1.00 0.00 O ATOM 0 H SER A 23 -2.220 2.137 1.546 1.00 0.00 H new ATOM 0 HA SER A 23 -3.943 4.410 1.681 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.968 4.281 1.023 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.838 5.621 1.744 1.00 0.00 H new ATOM 0 HG SER A 23 -0.694 4.363 3.328 1.00 0.00 H new ATOM 294 N LYS A 24 -2.952 3.445 -1.224 1.00 0.00 N ATOM 295 CA LYS A 24 -3.054 3.701 -2.650 1.00 0.00 C ATOM 296 C LYS A 24 -3.784 2.566 -3.351 1.00 0.00 C ATOM 297 O LYS A 24 -3.169 1.765 -4.042 1.00 0.00 O ATOM 298 CB LYS A 24 -1.662 3.880 -3.261 1.00 0.00 C ATOM 299 CG LYS A 24 -0.817 4.934 -2.565 1.00 0.00 C ATOM 300 CD LYS A 24 0.443 5.255 -3.353 1.00 0.00 C ATOM 301 CE LYS A 24 0.115 5.832 -4.721 1.00 0.00 C ATOM 302 NZ LYS A 24 1.344 6.147 -5.499 1.00 0.00 N ATOM 0 H LYS A 24 -2.627 2.508 -0.985 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.624 4.620 -2.789 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.136 2.926 -3.228 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.769 4.149 -4.312 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.405 5.842 -2.433 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.544 4.583 -1.570 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.051 5.966 -2.794 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.039 4.350 -3.472 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.495 5.121 -5.278 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.480 6.737 -4.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.078 6.538 -6.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.914 6.844 -4.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.900 5.279 -5.637 1.00 0.00 H new ATOM 316 N TYR A 25 -5.094 2.509 -3.166 1.00 0.00 N ATOM 317 CA TYR A 25 -5.923 1.475 -3.786 1.00 0.00 C ATOM 318 C TYR A 25 -5.702 1.465 -5.304 1.00 0.00 C ATOM 319 O TYR A 25 -5.589 2.525 -5.920 1.00 0.00 O ATOM 320 CB TYR A 25 -7.400 1.746 -3.468 1.00 0.00 C ATOM 321 CG TYR A 25 -8.333 0.603 -3.805 1.00 0.00 C ATOM 322 CD1 TYR A 25 -8.263 -0.601 -3.116 1.00 0.00 C ATOM 323 CD2 TYR A 25 -9.284 0.728 -4.811 1.00 0.00 C ATOM 324 CE1 TYR A 25 -9.112 -1.648 -3.419 1.00 0.00 C ATOM 325 CE2 TYR A 25 -10.137 -0.316 -5.120 1.00 0.00 C ATOM 326 CZ TYR A 25 -10.046 -1.501 -4.421 1.00 0.00 C ATOM 327 OH TYR A 25 -10.892 -2.542 -4.723 1.00 0.00 O ATOM 0 H TYR A 25 -5.613 3.170 -2.588 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.643 0.500 -3.387 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -7.494 1.975 -2.406 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.720 2.633 -4.015 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.532 -0.721 -2.330 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -9.358 1.655 -5.360 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.044 -2.577 -2.873 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -10.871 -0.204 -5.905 1.00 0.00 H new ATOM 0 HH TYR A 25 -11.491 -2.276 -5.452 1.00 0.00 H new ATOM 337 N PRO A 26 -5.612 0.278 -5.933 1.00 0.00 N ATOM 338 CA PRO A 26 -5.734 -1.017 -5.279 1.00 0.00 C ATOM 339 C PRO A 26 -4.393 -1.693 -4.952 1.00 0.00 C ATOM 340 O PRO A 26 -4.198 -2.869 -5.259 1.00 0.00 O ATOM 341 CB PRO A 26 -6.485 -1.818 -6.341 1.00 0.00 C ATOM 342 CG PRO A 26 -6.028 -1.252 -7.655 1.00 0.00 C ATOM 343 CD PRO A 26 -5.408 0.100 -7.374 1.00 0.00 C ATOM 0 HA PRO A 26 -6.219 -0.939 -4.306 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -6.255 -2.881 -6.269 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -7.564 -1.716 -6.222 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -5.304 -1.916 -8.128 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -6.867 -1.154 -8.343 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.350 0.118 -7.635 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -5.891 0.890 -7.948 1.00 0.00 H new ATOM 351 N LEU A 27 -3.478 -0.975 -4.321 1.00 0.00 N ATOM 352 CA LEU A 27 -2.186 -1.551 -3.960 1.00 0.00 C ATOM 353 C LEU A 27 -1.774 -1.125 -2.552 1.00 0.00 C ATOM 354 O LEU A 27 -2.009 0.011 -2.135 1.00 0.00 O ATOM 355 CB LEU A 27 -1.094 -1.198 -4.984 1.00 0.00 C ATOM 356 CG LEU A 27 -1.046 0.261 -5.435 1.00 0.00 C ATOM 357 CD1 LEU A 27 0.374 0.667 -5.781 1.00 0.00 C ATOM 358 CD2 LEU A 27 -1.950 0.485 -6.638 1.00 0.00 C ATOM 0 H LEU A 27 -3.601 0.000 -4.048 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.300 -2.635 -3.970 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.125 -1.458 -4.557 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.233 -1.825 -5.864 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.400 0.877 -4.609 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.387 1.709 -6.100 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.010 0.548 -4.904 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.746 0.036 -6.588 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.900 1.531 -6.941 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.622 -0.148 -7.462 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.977 0.233 -6.373 1.00 0.00 H new ATOM 370 N CYS A 28 -1.181 -2.053 -1.817 1.00 0.00 N ATOM 371 CA CYS A 28 -0.752 -1.796 -0.448 1.00 0.00 C ATOM 372 C CYS A 28 0.667 -1.247 -0.407 1.00 0.00 C ATOM 373 O CYS A 28 1.550 -1.712 -1.130 1.00 0.00 O ATOM 374 CB CYS A 28 -0.846 -3.074 0.386 1.00 0.00 C ATOM 375 SG CYS A 28 -2.549 -3.663 0.644 1.00 0.00 S ATOM 0 H CYS A 28 -0.984 -2.998 -2.147 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.418 -1.044 -0.024 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.271 -3.859 -0.104 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.382 -2.898 1.356 1.00 0.00 H new ATOM 380 N ALA A 29 0.876 -0.245 0.436 1.00 0.00 N ATOM 381 CA ALA A 29 2.177 0.383 0.570 1.00 0.00 C ATOM 382 C ALA A 29 2.697 0.299 2.000 1.00 0.00 C ATOM 383 O ALA A 29 1.959 0.548 2.956 1.00 0.00 O ATOM 384 CB ALA A 29 2.090 1.836 0.135 1.00 0.00 C ATOM 0 H ALA A 29 0.155 0.150 1.039 1.00 0.00 H new ATOM 0 HA ALA A 29 2.878 -0.153 -0.070 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.068 2.305 0.237 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.770 1.886 -0.906 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.369 2.361 0.762 1.00 0.00 H new ATOM 390 N LYS A 30 3.975 -0.032 2.131 1.00 0.00 N ATOM 391 CA LYS A 30 4.627 -0.126 3.430 1.00 0.00 C ATOM 392 C LYS A 30 4.977 1.271 3.904 1.00 0.00 C ATOM 393 O LYS A 30 6.082 1.761 3.658 1.00 0.00 O ATOM 394 CB LYS A 30 5.891 -0.987 3.328 1.00 0.00 C ATOM 395 CG LYS A 30 6.638 -1.161 4.642 1.00 0.00 C ATOM 396 CD LYS A 30 5.816 -1.934 5.655 1.00 0.00 C ATOM 397 CE LYS A 30 6.595 -2.155 6.939 1.00 0.00 C ATOM 398 NZ LYS A 30 5.811 -2.925 7.938 1.00 0.00 N ATOM 0 H LYS A 30 4.587 -0.242 1.342 1.00 0.00 H new ATOM 0 HA LYS A 30 3.953 -0.596 4.146 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.617 -1.971 2.947 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.564 -0.538 2.598 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.577 -1.683 4.460 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.891 -0.182 5.049 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.897 -1.390 5.873 1.00 0.00 H new ATOM 0 HD3 LYS A 30 5.525 -2.896 5.233 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.520 -2.687 6.715 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.876 -1.191 7.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.418 -3.650 8.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.460 -2.281 8.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.005 -3.385 7.468 1.00 0.00 H new ATOM 412 N ASN A 31 4.010 1.921 4.539 1.00 0.00 N ATOM 413 CA ASN A 31 4.175 3.286 5.021 1.00 0.00 C ATOM 414 C ASN A 31 4.536 4.196 3.852 1.00 0.00 C ATOM 415 O ASN A 31 5.330 5.125 3.985 1.00 0.00 O ATOM 416 CB ASN A 31 5.253 3.374 6.115 1.00 0.00 C ATOM 417 CG ASN A 31 4.921 2.558 7.353 1.00 0.00 C ATOM 418 OD1 ASN A 31 4.884 1.327 7.316 1.00 0.00 O ATOM 419 ND2 ASN A 31 4.679 3.240 8.463 1.00 0.00 N ATOM 0 H ASN A 31 3.093 1.519 4.734 1.00 0.00 H new ATOM 0 HA ASN A 31 3.233 3.609 5.463 1.00 0.00 H new ATOM 0 HB2 ASN A 31 6.204 3.031 5.707 1.00 0.00 H new ATOM 0 HB3 ASN A 31 5.386 4.417 6.401 1.00 0.00 H new ATOM 0 HD21 ASN A 31 4.453 2.746 9.326 1.00 0.00 H new ATOM 0 HD22 ASN A 31 4.719 4.259 8.454 1.00 0.00 H new