USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=9 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 14 LYS NZ :NH3+ -133:sc= 1.37 (180deg=0.0236) USER MOD Set 1.2: A 16 TYR OH : rot 180:sc= 0.882 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.158 (180deg=-0.158) 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 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 59:sc= 1.2 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot -31:sc= 1.15 USER MOD Single : A 30 LYS NZ :NH3+ 138:sc= 1.11 (180deg=-0.241) USER MOD Single : A 31 ASN : amide:sc= -2.51! C(o=-2.5!,f=-5.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.134 3.277 3.474 1.00 0.00 N ATOM 2 CA GLY A 1 4.198 4.337 2.484 1.00 0.00 C ATOM 3 C GLY A 1 4.811 3.900 1.161 1.00 0.00 C ATOM 4 O GLY A 1 4.535 4.496 0.119 1.00 0.00 O ATOM 0 H2 GLY A 1 3.707 3.644 4.348 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.191 4.713 2.302 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.780 5.165 2.888 1.00 0.00 H new ATOM 8 N SER A 2 5.647 2.872 1.192 1.00 0.00 N ATOM 9 CA SER A 2 6.303 2.386 -0.017 1.00 0.00 C ATOM 10 C SER A 2 5.571 1.183 -0.615 1.00 0.00 C ATOM 11 O SER A 2 5.599 0.083 -0.064 1.00 0.00 O ATOM 12 CB SER A 2 7.751 2.021 0.299 1.00 0.00 C ATOM 13 OG SER A 2 8.425 3.112 0.899 1.00 0.00 O ATOM 0 H SER A 2 5.888 2.358 2.039 1.00 0.00 H new ATOM 0 HA SER A 2 6.279 3.183 -0.760 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.776 1.160 0.967 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.265 1.729 -0.617 1.00 0.00 H new ATOM 0 HG SER A 2 9.351 2.857 1.095 1.00 0.00 H new ATOM 19 N ILE A 3 4.923 1.401 -1.753 1.00 0.00 N ATOM 20 CA ILE A 3 4.179 0.345 -2.440 1.00 0.00 C ATOM 21 C ILE A 3 5.094 -0.811 -2.879 1.00 0.00 C ATOM 22 O ILE A 3 4.827 -1.963 -2.539 1.00 0.00 O ATOM 23 CB ILE A 3 3.398 0.879 -3.673 1.00 0.00 C ATOM 24 CG1 ILE A 3 2.345 1.916 -3.260 1.00 0.00 C ATOM 25 CG2 ILE A 3 2.731 -0.266 -4.424 1.00 0.00 C ATOM 26 CD1 ILE A 3 2.910 3.283 -2.936 1.00 0.00 C ATOM 0 H ILE A 3 4.896 2.305 -2.225 1.00 0.00 H new ATOM 0 HA ILE A 3 3.460 -0.030 -1.711 1.00 0.00 H new ATOM 0 HB ILE A 3 4.118 1.365 -4.332 1.00 0.00 H new ATOM 0 HG12 ILE A 3 1.617 2.018 -4.065 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.806 1.543 -2.389 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.190 0.129 -5.284 1.00 0.00 H new ATOM 0 HG22 ILE A 3 3.491 -0.969 -4.766 1.00 0.00 H new ATOM 0 HG23 ILE A 3 2.034 -0.779 -3.761 1.00 0.00 H new ATOM 0 HD11 ILE A 3 2.099 3.954 -2.654 1.00 0.00 H new ATOM 0 HD12 ILE A 3 3.615 3.199 -2.109 1.00 0.00 H new ATOM 0 HD13 ILE A 3 3.423 3.681 -3.811 1.00 0.00 H new ATOM 38 N PRO A 4 6.184 -0.532 -3.638 1.00 0.00 N ATOM 39 CA PRO A 4 7.110 -1.580 -4.106 1.00 0.00 C ATOM 40 C PRO A 4 7.676 -2.422 -2.966 1.00 0.00 C ATOM 41 O PRO A 4 7.945 -3.608 -3.132 1.00 0.00 O ATOM 42 CB PRO A 4 8.230 -0.795 -4.794 1.00 0.00 C ATOM 43 CG PRO A 4 7.603 0.495 -5.187 1.00 0.00 C ATOM 44 CD PRO A 4 6.602 0.804 -4.112 1.00 0.00 C ATOM 0 HA PRO A 4 6.606 -2.293 -4.759 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.073 -0.637 -4.121 1.00 0.00 H new ATOM 0 HB3 PRO A 4 8.612 -1.330 -5.663 1.00 0.00 H new ATOM 0 HG2 PRO A 4 8.350 1.285 -5.266 1.00 0.00 H new ATOM 0 HG3 PRO A 4 7.120 0.415 -6.161 1.00 0.00 H new ATOM 0 HD2 PRO A 4 7.044 1.395 -3.310 1.00 0.00 H new ATOM 0 HD3 PRO A 4 5.758 1.374 -4.501 1.00 0.00 H new ATOM 52 N ALA A 5 7.849 -1.796 -1.808 1.00 0.00 N ATOM 53 CA ALA A 5 8.377 -2.484 -0.637 1.00 0.00 C ATOM 54 C ALA A 5 7.378 -3.510 -0.109 1.00 0.00 C ATOM 55 O ALA A 5 7.757 -4.505 0.511 1.00 0.00 O ATOM 56 CB ALA A 5 8.735 -1.482 0.449 1.00 0.00 C ATOM 0 H ALA A 5 7.631 -0.811 -1.655 1.00 0.00 H new ATOM 0 HA ALA A 5 9.281 -3.015 -0.934 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.128 -2.011 1.317 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.490 -0.792 0.073 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.844 -0.924 0.737 1.00 0.00 H new ATOM 62 N CYS A 6 6.098 -3.254 -0.342 1.00 0.00 N ATOM 63 CA CYS A 6 5.053 -4.156 0.111 1.00 0.00 C ATOM 64 C CYS A 6 4.856 -5.309 -0.862 1.00 0.00 C ATOM 65 O CYS A 6 4.967 -6.475 -0.486 1.00 0.00 O ATOM 66 CB CYS A 6 3.732 -3.419 0.295 1.00 0.00 C ATOM 67 SG CYS A 6 2.421 -4.462 0.999 1.00 0.00 S ATOM 0 H CYS A 6 5.761 -2.431 -0.841 1.00 0.00 H new ATOM 0 HA CYS A 6 5.374 -4.557 1.072 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.891 -2.559 0.945 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.402 -3.033 -0.669 1.00 0.00 H new ATOM 72 N GLY A 7 4.541 -4.972 -2.108 1.00 0.00 N ATOM 73 CA GLY A 7 4.307 -5.986 -3.118 1.00 0.00 C ATOM 74 C GLY A 7 2.859 -6.454 -3.140 1.00 0.00 C ATOM 75 O GLY A 7 2.299 -6.712 -4.206 1.00 0.00 O ATOM 0 H GLY A 7 4.443 -4.011 -2.437 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.573 -5.589 -4.097 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.960 -6.839 -2.932 1.00 0.00 H new ATOM 79 N GLU A 8 2.260 -6.568 -1.958 1.00 0.00 N ATOM 80 CA GLU A 8 0.876 -7.013 -1.830 1.00 0.00 C ATOM 81 C GLU A 8 -0.099 -6.017 -2.460 1.00 0.00 C ATOM 82 O GLU A 8 0.036 -4.797 -2.313 1.00 0.00 O ATOM 83 CB GLU A 8 0.515 -7.225 -0.356 1.00 0.00 C ATOM 84 CG GLU A 8 -0.899 -7.750 -0.149 1.00 0.00 C ATOM 85 CD GLU A 8 -1.292 -7.827 1.311 1.00 0.00 C ATOM 86 OE1 GLU A 8 -0.653 -8.583 2.065 1.00 0.00 O ATOM 87 OE2 GLU A 8 -2.242 -7.129 1.709 1.00 0.00 O ATOM 0 H GLU A 8 2.715 -6.357 -1.070 1.00 0.00 H new ATOM 0 HA GLU A 8 0.789 -7.959 -2.365 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.223 -7.926 0.087 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.626 -6.281 0.177 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.602 -7.104 -0.675 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.982 -8.741 -0.595 1.00 0.00 H new ATOM 94 N SER A 9 -1.093 -6.551 -3.150 1.00 0.00 N ATOM 95 CA SER A 9 -2.107 -5.738 -3.788 1.00 0.00 C ATOM 96 C SER A 9 -3.347 -5.658 -2.901 1.00 0.00 C ATOM 97 O SER A 9 -3.802 -6.668 -2.365 1.00 0.00 O ATOM 98 CB SER A 9 -2.459 -6.328 -5.151 1.00 0.00 C ATOM 99 OG SER A 9 -1.286 -6.560 -5.914 1.00 0.00 O ATOM 0 H SER A 9 -1.217 -7.555 -3.282 1.00 0.00 H new ATOM 0 HA SER A 9 -1.721 -4.729 -3.933 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.004 -7.263 -5.019 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.120 -5.647 -5.688 1.00 0.00 H new ATOM 0 HG SER A 9 -1.531 -6.940 -6.784 1.00 0.00 H new ATOM 105 N CYS A 10 -3.893 -4.463 -2.760 1.00 0.00 N ATOM 106 CA CYS A 10 -5.081 -4.257 -1.949 1.00 0.00 C ATOM 107 C CYS A 10 -6.321 -4.483 -2.797 1.00 0.00 C ATOM 108 O CYS A 10 -6.853 -3.553 -3.401 1.00 0.00 O ATOM 109 CB CYS A 10 -5.087 -2.839 -1.367 1.00 0.00 C ATOM 110 SG CYS A 10 -6.523 -2.454 -0.312 1.00 0.00 S ATOM 0 H CYS A 10 -3.531 -3.616 -3.199 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.078 -4.968 -1.123 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.177 -2.696 -0.784 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.055 -2.124 -2.189 1.00 0.00 H new ATOM 115 N PHE A 11 -6.759 -5.732 -2.859 1.00 0.00 N ATOM 116 CA PHE A 11 -7.927 -6.092 -3.650 1.00 0.00 C ATOM 117 C PHE A 11 -9.192 -5.429 -3.110 1.00 0.00 C ATOM 118 O PHE A 11 -9.979 -4.877 -3.878 1.00 0.00 O ATOM 119 CB PHE A 11 -8.084 -7.621 -3.722 1.00 0.00 C ATOM 120 CG PHE A 11 -7.685 -8.357 -2.468 1.00 0.00 C ATOM 121 CD1 PHE A 11 -8.473 -8.310 -1.329 1.00 0.00 C ATOM 122 CD2 PHE A 11 -6.513 -9.096 -2.434 1.00 0.00 C ATOM 123 CE1 PHE A 11 -8.101 -8.986 -0.182 1.00 0.00 C ATOM 124 CE2 PHE A 11 -6.137 -9.775 -1.291 1.00 0.00 C ATOM 125 CZ PHE A 11 -6.931 -9.719 -0.165 1.00 0.00 C ATOM 0 H PHE A 11 -6.323 -6.514 -2.371 1.00 0.00 H new ATOM 0 HA PHE A 11 -7.774 -5.720 -4.663 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -9.124 -7.855 -3.949 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -7.485 -7.995 -4.552 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -9.389 -7.738 -1.338 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -5.886 -9.142 -3.312 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -8.724 -8.941 0.699 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.222 -10.349 -1.279 1.00 0.00 H new ATOM 0 HZ PHE A 11 -6.638 -10.248 0.730 1.00 0.00 H new ATOM 135 N LYS A 12 -9.373 -5.476 -1.789 1.00 0.00 N ATOM 136 CA LYS A 12 -10.535 -4.875 -1.138 1.00 0.00 C ATOM 137 C LYS A 12 -10.522 -5.148 0.362 1.00 0.00 C ATOM 138 O LYS A 12 -10.058 -6.198 0.814 1.00 0.00 O ATOM 139 CB LYS A 12 -11.847 -5.407 -1.736 1.00 0.00 C ATOM 140 CG LYS A 12 -12.017 -6.915 -1.613 1.00 0.00 C ATOM 141 CD LYS A 12 -13.330 -7.378 -2.221 1.00 0.00 C ATOM 142 CE LYS A 12 -13.497 -8.884 -2.101 1.00 0.00 C ATOM 143 NZ LYS A 12 -14.784 -9.348 -2.688 1.00 0.00 N ATOM 0 H LYS A 12 -8.723 -5.928 -1.146 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.478 -3.800 -1.309 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.685 -4.916 -1.242 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.892 -5.131 -2.790 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -11.187 -7.418 -2.110 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -11.980 -7.202 -0.562 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -14.160 -6.878 -1.722 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -13.368 -7.089 -3.271 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.668 -9.382 -2.604 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.452 -9.172 -1.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -14.860 -10.380 -2.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -15.576 -8.892 -2.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -14.816 -9.096 -3.697 1.00 0.00 H new ATOM 157 N GLY A 13 -11.051 -4.207 1.125 1.00 0.00 N ATOM 158 CA GLY A 13 -11.125 -4.361 2.563 1.00 0.00 C ATOM 159 C GLY A 13 -9.904 -3.850 3.302 1.00 0.00 C ATOM 160 O GLY A 13 -9.958 -2.791 3.921 1.00 0.00 O ATOM 0 H GLY A 13 -11.434 -3.331 0.771 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -12.006 -3.834 2.930 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -11.264 -5.416 2.798 1.00 0.00 H new ATOM 164 N LYS A 14 -8.809 -4.606 3.258 1.00 0.00 N ATOM 165 CA LYS A 14 -7.592 -4.220 3.958 1.00 0.00 C ATOM 166 C LYS A 14 -6.414 -5.091 3.538 1.00 0.00 C ATOM 167 O LYS A 14 -6.604 -6.170 2.973 1.00 0.00 O ATOM 168 CB LYS A 14 -7.806 -4.320 5.481 1.00 0.00 C ATOM 169 CG LYS A 14 -8.527 -5.591 5.938 1.00 0.00 C ATOM 170 CD LYS A 14 -7.656 -6.829 5.787 1.00 0.00 C ATOM 171 CE LYS A 14 -8.379 -8.094 6.217 1.00 0.00 C ATOM 172 NZ LYS A 14 -9.397 -8.521 5.217 1.00 0.00 N ATOM 0 H LYS A 14 -8.742 -5.486 2.746 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.361 -3.188 3.693 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.836 -4.270 5.976 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.378 -3.454 5.813 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.825 -5.483 6.981 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.440 -5.718 5.357 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.343 -6.927 4.747 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.751 -6.709 6.382 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.654 -8.895 6.361 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.864 -7.926 7.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.288 -8.747 5.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.559 -7.751 4.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.055 -9.363 4.712 1.00 0.00 H new ATOM 186 N CYS A 15 -5.212 -4.620 3.837 1.00 0.00 N ATOM 187 CA CYS A 15 -3.991 -5.349 3.521 1.00 0.00 C ATOM 188 C CYS A 15 -3.712 -6.389 4.599 1.00 0.00 C ATOM 189 O CYS A 15 -4.127 -6.226 5.750 1.00 0.00 O ATOM 190 CB CYS A 15 -2.815 -4.384 3.407 1.00 0.00 C ATOM 191 SG CYS A 15 -3.094 -3.031 2.220 1.00 0.00 S ATOM 0 H CYS A 15 -5.055 -3.726 4.303 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.121 -5.856 2.565 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.609 -3.958 4.389 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.927 -4.941 3.108 1.00 0.00 H new ATOM 196 N TYR A 16 -3.028 -7.457 4.226 1.00 0.00 N ATOM 197 CA TYR A 16 -2.709 -8.523 5.163 1.00 0.00 C ATOM 198 C TYR A 16 -1.269 -8.420 5.653 1.00 0.00 C ATOM 199 O TYR A 16 -1.001 -8.608 6.840 1.00 0.00 O ATOM 200 CB TYR A 16 -2.977 -9.893 4.534 1.00 0.00 C ATOM 201 CG TYR A 16 -4.452 -10.179 4.348 1.00 0.00 C ATOM 202 CD1 TYR A 16 -5.219 -9.434 3.463 1.00 0.00 C ATOM 203 CD2 TYR A 16 -5.082 -11.177 5.082 1.00 0.00 C ATOM 204 CE1 TYR A 16 -6.571 -9.670 3.316 1.00 0.00 C ATOM 205 CE2 TYR A 16 -6.433 -11.425 4.934 1.00 0.00 C ATOM 206 CZ TYR A 16 -7.172 -10.667 4.051 1.00 0.00 C ATOM 207 OH TYR A 16 -8.525 -10.893 3.914 1.00 0.00 O ATOM 0 H TYR A 16 -2.682 -7.610 3.279 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.360 -8.411 6.030 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.477 -9.947 3.567 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.539 -10.668 5.163 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.750 -8.656 2.879 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.506 -11.768 5.779 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -7.154 -9.076 2.628 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.907 -12.208 5.507 1.00 0.00 H new ATOM 0 HH TYR A 16 -8.794 -11.631 4.500 1.00 0.00 H new ATOM 217 N THR A 17 -0.350 -8.131 4.740 1.00 0.00 N ATOM 218 CA THR A 17 1.059 -8.010 5.089 1.00 0.00 C ATOM 219 C THR A 17 1.286 -6.873 6.092 1.00 0.00 C ATOM 220 O THR A 17 0.976 -5.704 5.819 1.00 0.00 O ATOM 221 CB THR A 17 1.928 -7.776 3.835 1.00 0.00 C ATOM 222 OG1 THR A 17 1.759 -8.860 2.916 1.00 0.00 O ATOM 223 CG2 THR A 17 3.401 -7.651 4.201 1.00 0.00 C ATOM 0 H THR A 17 -0.555 -7.976 3.753 1.00 0.00 H new ATOM 0 HA THR A 17 1.357 -8.951 5.551 1.00 0.00 H new ATOM 0 HB THR A 17 1.605 -6.843 3.372 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.815 -8.929 2.662 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.988 -7.487 3.297 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.537 -6.809 4.880 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.734 -8.567 4.688 1.00 0.00 H new ATOM 231 N PRO A 18 1.837 -7.208 7.273 1.00 0.00 N ATOM 232 CA PRO A 18 2.109 -6.233 8.326 1.00 0.00 C ATOM 233 C PRO A 18 2.971 -5.082 7.828 1.00 0.00 C ATOM 234 O PRO A 18 3.966 -5.288 7.129 1.00 0.00 O ATOM 235 CB PRO A 18 2.858 -7.038 9.389 1.00 0.00 C ATOM 236 CG PRO A 18 2.465 -8.454 9.146 1.00 0.00 C ATOM 237 CD PRO A 18 2.232 -8.572 7.666 1.00 0.00 C ATOM 0 HA PRO A 18 1.194 -5.773 8.698 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.936 -6.906 9.297 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.582 -6.718 10.394 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.248 -9.138 9.473 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.565 -8.710 9.704 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.131 -8.897 7.142 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.451 -9.298 7.439 1.00 0.00 H new ATOM 245 N GLY A 19 2.576 -3.873 8.181 1.00 0.00 N ATOM 246 CA GLY A 19 3.309 -2.704 7.756 1.00 0.00 C ATOM 247 C GLY A 19 2.714 -2.076 6.514 1.00 0.00 C ATOM 248 O GLY A 19 2.955 -0.905 6.230 1.00 0.00 O ATOM 0 H GLY A 19 1.757 -3.679 8.757 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.319 -1.971 8.562 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.346 -2.978 7.561 1.00 0.00 H new ATOM 252 N CYS A 20 1.934 -2.844 5.764 1.00 0.00 N ATOM 253 CA CYS A 20 1.323 -2.322 4.553 1.00 0.00 C ATOM 254 C CYS A 20 -0.025 -1.683 4.839 1.00 0.00 C ATOM 255 O CYS A 20 -0.768 -2.118 5.719 1.00 0.00 O ATOM 256 CB CYS A 20 1.137 -3.411 3.508 1.00 0.00 C ATOM 257 SG CYS A 20 2.664 -4.250 3.001 1.00 0.00 S ATOM 0 H CYS A 20 1.713 -3.818 5.971 1.00 0.00 H new ATOM 0 HA CYS A 20 2.005 -1.565 4.166 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.443 -4.155 3.899 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.670 -2.972 2.626 1.00 0.00 H new ATOM 262 N SER A 21 -0.333 -0.650 4.080 1.00 0.00 N ATOM 263 CA SER A 21 -1.584 0.065 4.214 1.00 0.00 C ATOM 264 C SER A 21 -2.176 0.313 2.831 1.00 0.00 C ATOM 265 O SER A 21 -1.444 0.591 1.879 1.00 0.00 O ATOM 266 CB SER A 21 -1.355 1.388 4.943 1.00 0.00 C ATOM 267 OG SER A 21 -0.694 1.174 6.179 1.00 0.00 O ATOM 0 H SER A 21 0.280 -0.283 3.352 1.00 0.00 H new ATOM 0 HA SER A 21 -2.284 -0.533 4.798 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.760 2.055 4.318 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.311 1.882 5.117 1.00 0.00 H new ATOM 0 HG SER A 21 -0.556 2.033 6.629 1.00 0.00 H new ATOM 273 N CYS A 22 -3.493 0.196 2.721 1.00 0.00 N ATOM 274 CA CYS A 22 -4.192 0.400 1.454 1.00 0.00 C ATOM 275 C CYS A 22 -4.288 1.896 1.138 1.00 0.00 C ATOM 276 O CYS A 22 -5.371 2.439 0.934 1.00 0.00 O ATOM 277 CB CYS A 22 -5.589 -0.229 1.527 1.00 0.00 C ATOM 278 SG CYS A 22 -6.416 -0.438 -0.083 1.00 0.00 S ATOM 0 H CYS A 22 -4.106 -0.041 3.501 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.632 -0.083 0.653 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.509 -1.204 2.008 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.219 0.391 2.166 1.00 0.00 H new ATOM 283 N SER A 23 -3.140 2.557 1.131 1.00 0.00 N ATOM 284 CA SER A 23 -3.067 3.987 0.877 1.00 0.00 C ATOM 285 C SER A 23 -2.965 4.286 -0.616 1.00 0.00 C ATOM 286 O SER A 23 -2.943 5.449 -1.023 1.00 0.00 O ATOM 287 CB SER A 23 -1.858 4.568 1.614 1.00 0.00 C ATOM 288 OG SER A 23 -1.858 4.169 2.975 1.00 0.00 O ATOM 0 H SER A 23 -2.235 2.118 1.301 1.00 0.00 H new ATOM 0 HA SER A 23 -3.983 4.450 1.243 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.939 4.235 1.133 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.875 5.656 1.549 1.00 0.00 H new ATOM 0 HG SER A 23 -1.076 4.549 3.427 1.00 0.00 H new ATOM 294 N LYS A 24 -2.884 3.237 -1.426 1.00 0.00 N ATOM 295 CA LYS A 24 -2.764 3.390 -2.871 1.00 0.00 C ATOM 296 C LYS A 24 -3.580 2.327 -3.594 1.00 0.00 C ATOM 297 O LYS A 24 -3.044 1.581 -4.409 1.00 0.00 O ATOM 298 CB LYS A 24 -1.292 3.288 -3.294 1.00 0.00 C ATOM 299 CG LYS A 24 -0.401 4.362 -2.691 1.00 0.00 C ATOM 300 CD LYS A 24 -0.728 5.738 -3.245 1.00 0.00 C ATOM 301 CE LYS A 24 0.094 6.818 -2.565 1.00 0.00 C ATOM 302 NZ LYS A 24 -0.278 8.179 -3.042 1.00 0.00 N ATOM 0 H LYS A 24 -2.899 2.269 -1.106 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.149 4.373 -3.143 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.909 2.309 -3.007 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.232 3.348 -4.381 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.520 4.368 -1.608 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.643 4.126 -2.895 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.537 5.755 -4.318 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.789 5.945 -3.107 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.050 6.759 -1.486 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.153 6.643 -2.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.305 8.889 -2.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.117 8.244 -4.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.282 8.356 -2.837 1.00 0.00 H new ATOM 316 N TYR A 25 -4.872 2.269 -3.279 1.00 0.00 N ATOM 317 CA TYR A 25 -5.792 1.300 -3.885 1.00 0.00 C ATOM 318 C TYR A 25 -5.623 1.265 -5.408 1.00 0.00 C ATOM 319 O TYR A 25 -5.514 2.311 -6.046 1.00 0.00 O ATOM 320 CB TYR A 25 -7.235 1.681 -3.528 1.00 0.00 C ATOM 321 CG TYR A 25 -8.254 0.593 -3.791 1.00 0.00 C ATOM 322 CD1 TYR A 25 -8.263 -0.572 -3.036 1.00 0.00 C ATOM 323 CD2 TYR A 25 -9.217 0.737 -4.783 1.00 0.00 C ATOM 324 CE1 TYR A 25 -9.197 -1.564 -3.263 1.00 0.00 C ATOM 325 CE2 TYR A 25 -10.156 -0.250 -5.015 1.00 0.00 C ATOM 326 CZ TYR A 25 -10.141 -1.399 -4.253 1.00 0.00 C ATOM 327 OH TYR A 25 -11.073 -2.386 -4.479 1.00 0.00 O ATOM 0 H TYR A 25 -5.313 2.889 -2.599 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.565 0.308 -3.495 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -7.276 1.952 -2.473 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.514 2.568 -4.096 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.527 -0.705 -2.257 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -9.232 1.635 -5.382 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.187 -2.465 -2.667 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -10.898 -0.122 -5.789 1.00 0.00 H new ATOM 0 HH TYR A 25 -10.683 -3.259 -4.266 1.00 0.00 H new ATOM 337 N PRO A 26 -5.582 0.062 -6.015 1.00 0.00 N ATOM 338 CA PRO A 26 -5.706 -1.213 -5.316 1.00 0.00 C ATOM 339 C PRO A 26 -4.362 -1.851 -4.940 1.00 0.00 C ATOM 340 O PRO A 26 -4.172 -3.056 -5.097 1.00 0.00 O ATOM 341 CB PRO A 26 -6.425 -2.065 -6.360 1.00 0.00 C ATOM 342 CG PRO A 26 -5.930 -1.559 -7.680 1.00 0.00 C ATOM 343 CD PRO A 26 -5.428 -0.148 -7.461 1.00 0.00 C ATOM 0 HA PRO A 26 -6.217 -1.109 -4.359 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -6.196 -3.123 -6.232 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -7.507 -1.961 -6.278 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -5.132 -2.196 -8.061 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -6.729 -1.572 -8.421 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.389 -0.041 -7.772 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -6.008 0.576 -8.034 1.00 0.00 H new ATOM 351 N LEU A 27 -3.433 -1.050 -4.445 1.00 0.00 N ATOM 352 CA LEU A 27 -2.123 -1.547 -4.049 1.00 0.00 C ATOM 353 C LEU A 27 -1.818 -1.192 -2.608 1.00 0.00 C ATOM 354 O LEU A 27 -2.196 -0.128 -2.117 1.00 0.00 O ATOM 355 CB LEU A 27 -1.039 -0.987 -4.961 1.00 0.00 C ATOM 356 CG LEU A 27 -1.123 -1.488 -6.391 1.00 0.00 C ATOM 357 CD1 LEU A 27 -0.349 -0.574 -7.329 1.00 0.00 C ATOM 358 CD2 LEU A 27 -0.602 -2.915 -6.486 1.00 0.00 C ATOM 0 H LEU A 27 -3.562 -0.048 -4.307 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.138 -2.633 -4.142 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.105 0.101 -4.963 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.063 -1.247 -4.552 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.170 -1.480 -6.695 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.423 -0.952 -8.349 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.767 0.432 -7.284 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.698 -0.546 -7.028 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.669 -3.259 -7.518 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.438 -2.945 -6.161 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.201 -3.564 -5.847 1.00 0.00 H new ATOM 370 N CYS A 28 -1.130 -2.090 -1.937 1.00 0.00 N ATOM 371 CA CYS A 28 -0.763 -1.875 -0.550 1.00 0.00 C ATOM 372 C CYS A 28 0.622 -1.261 -0.452 1.00 0.00 C ATOM 373 O CYS A 28 1.565 -1.712 -1.102 1.00 0.00 O ATOM 374 CB CYS A 28 -0.823 -3.183 0.233 1.00 0.00 C ATOM 375 SG CYS A 28 -2.509 -3.827 0.449 1.00 0.00 S ATOM 0 H CYS A 28 -0.812 -2.977 -2.328 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.480 -1.180 -0.113 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.220 -3.932 -0.281 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.373 -3.030 1.214 1.00 0.00 H new ATOM 380 N ALA A 29 0.740 -0.230 0.361 1.00 0.00 N ATOM 381 CA ALA A 29 2.006 0.443 0.548 1.00 0.00 C ATOM 382 C ALA A 29 2.620 0.054 1.882 1.00 0.00 C ATOM 383 O ALA A 29 2.017 0.264 2.933 1.00 0.00 O ATOM 384 CB ALA A 29 1.815 1.950 0.471 1.00 0.00 C ATOM 0 H ALA A 29 -0.030 0.160 0.904 1.00 0.00 H new ATOM 0 HA ALA A 29 2.686 0.136 -0.247 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.775 2.446 0.613 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.410 2.216 -0.505 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.123 2.269 1.250 1.00 0.00 H new ATOM 390 N LYS A 30 3.829 -0.483 1.838 1.00 0.00 N ATOM 391 CA LYS A 30 4.542 -0.863 3.044 1.00 0.00 C ATOM 392 C LYS A 30 5.088 0.405 3.664 1.00 0.00 C ATOM 393 O LYS A 30 6.015 1.005 3.120 1.00 0.00 O ATOM 394 CB LYS A 30 5.674 -1.838 2.704 1.00 0.00 C ATOM 395 CG LYS A 30 6.503 -2.292 3.899 1.00 0.00 C ATOM 396 CD LYS A 30 5.877 -3.482 4.610 1.00 0.00 C ATOM 397 CE LYS A 30 5.832 -4.714 3.715 1.00 0.00 C ATOM 398 NZ LYS A 30 7.182 -5.097 3.212 1.00 0.00 N ATOM 0 H LYS A 30 4.338 -0.666 0.973 1.00 0.00 H new ATOM 0 HA LYS A 30 3.878 -1.368 3.745 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.246 -2.716 2.221 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.336 -1.366 1.978 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.506 -2.557 3.564 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.609 -1.465 4.601 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.446 -3.708 5.512 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.866 -3.226 4.927 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.403 -5.548 4.270 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.172 -4.522 2.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.289 -6.130 3.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.288 -4.781 2.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 7.912 -4.647 3.800 1.00 0.00 H new ATOM 412 N ASN A 31 4.465 0.826 4.759 1.00 0.00 N ATOM 413 CA ASN A 31 4.817 2.062 5.463 1.00 0.00 C ATOM 414 C ASN A 31 5.006 3.223 4.481 1.00 0.00 C ATOM 415 O ASN A 31 5.905 4.052 4.636 1.00 0.00 O ATOM 416 CB ASN A 31 6.046 1.903 6.392 1.00 0.00 C ATOM 417 CG ASN A 31 7.318 1.435 5.700 1.00 0.00 C ATOM 418 OD1 ASN A 31 7.512 0.243 5.464 1.00 0.00 O ATOM 419 ND2 ASN A 31 8.190 2.372 5.362 1.00 0.00 N ATOM 0 H ASN A 31 3.693 0.317 5.190 1.00 0.00 H new ATOM 0 HA ASN A 31 3.974 2.297 6.113 1.00 0.00 H new ATOM 0 HB2 ASN A 31 6.244 2.860 6.875 1.00 0.00 H new ATOM 0 HB3 ASN A 31 5.797 1.193 7.181 1.00 0.00 H new ATOM 0 HD21 ASN A 31 9.057 2.115 4.890 1.00 0.00 H new ATOM 0 HD22 ASN A 31 7.995 3.350 5.574 1.00 0.00 H new