USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=11 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 2 SER OG : rot -144:sc= 0.791 USER MOD Set 1.2: A 30 LYS NZ :NH3+ 138:sc= 0.902 (180deg=0.0203) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.092 (180deg=-0.092) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -141:sc= 1.23 (180deg=0.587) USER MOD Single : A 14 LYS NZ :NH3+ -166:sc= -0.0116 (180deg=-0.195) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 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+ -165:sc= -0.0753 (180deg=-0.358) USER MOD Single : A 25 TYR OH : rot 180:sc= -0.129 USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.051) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.926 3.512 3.037 1.00 0.00 N ATOM 2 CA GLY A 1 4.217 4.341 1.883 1.00 0.00 C ATOM 3 C GLY A 1 4.952 3.590 0.783 1.00 0.00 C ATOM 4 O GLY A 1 4.791 3.896 -0.398 1.00 0.00 O ATOM 0 H2 GLY A 1 3.425 4.077 3.753 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.284 4.739 1.483 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.818 5.194 2.197 1.00 0.00 H new ATOM 8 N SER A 2 5.765 2.615 1.169 1.00 0.00 N ATOM 9 CA SER A 2 6.538 1.832 0.209 1.00 0.00 C ATOM 10 C SER A 2 5.668 0.803 -0.523 1.00 0.00 C ATOM 11 O SER A 2 5.335 -0.244 0.033 1.00 0.00 O ATOM 12 CB SER A 2 7.677 1.115 0.934 1.00 0.00 C ATOM 13 OG SER A 2 8.310 1.970 1.876 1.00 0.00 O ATOM 0 H SER A 2 5.907 2.346 2.142 1.00 0.00 H new ATOM 0 HA SER A 2 6.938 2.520 -0.536 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.288 0.234 1.444 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.410 0.765 0.207 1.00 0.00 H new ATOM 0 HG SER A 2 9.271 1.778 1.898 1.00 0.00 H new ATOM 19 N ILE A 3 5.317 1.098 -1.770 1.00 0.00 N ATOM 20 CA ILE A 3 4.496 0.191 -2.576 1.00 0.00 C ATOM 21 C ILE A 3 5.297 -1.027 -3.068 1.00 0.00 C ATOM 22 O ILE A 3 4.922 -2.164 -2.778 1.00 0.00 O ATOM 23 CB ILE A 3 3.862 0.917 -3.792 1.00 0.00 C ATOM 24 CG1 ILE A 3 2.786 1.903 -3.332 1.00 0.00 C ATOM 25 CG2 ILE A 3 3.275 -0.085 -4.783 1.00 0.00 C ATOM 26 CD1 ILE A 3 1.518 1.237 -2.842 1.00 0.00 C ATOM 0 H ILE A 3 5.587 1.958 -2.248 1.00 0.00 H new ATOM 0 HA ILE A 3 3.699 -0.159 -1.920 1.00 0.00 H new ATOM 0 HB ILE A 3 4.651 1.474 -4.297 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.192 2.523 -2.533 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.539 2.569 -4.159 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.837 0.450 -5.625 1.00 0.00 H new ATOM 0 HG22 ILE A 3 4.064 -0.745 -5.143 1.00 0.00 H new ATOM 0 HG23 ILE A 3 2.504 -0.676 -4.289 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.803 1.999 -2.533 1.00 0.00 H new ATOM 0 HD12 ILE A 3 1.087 0.639 -3.645 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.750 0.592 -1.994 1.00 0.00 H new ATOM 38 N PRO A 4 6.404 -0.819 -3.823 1.00 0.00 N ATOM 39 CA PRO A 4 7.219 -1.927 -4.352 1.00 0.00 C ATOM 40 C PRO A 4 7.805 -2.810 -3.258 1.00 0.00 C ATOM 41 O PRO A 4 8.056 -3.992 -3.472 1.00 0.00 O ATOM 42 CB PRO A 4 8.341 -1.224 -5.128 1.00 0.00 C ATOM 43 CG PRO A 4 8.364 0.170 -4.604 1.00 0.00 C ATOM 44 CD PRO A 4 6.945 0.490 -4.239 1.00 0.00 C ATOM 0 HA PRO A 4 6.618 -2.600 -4.963 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.299 -1.720 -4.971 1.00 0.00 H new ATOM 0 HB3 PRO A 4 8.147 -1.238 -6.200 1.00 0.00 H new ATOM 0 HG2 PRO A 4 9.019 0.251 -3.737 1.00 0.00 H new ATOM 0 HG3 PRO A 4 8.741 0.864 -5.355 1.00 0.00 H new ATOM 0 HD2 PRO A 4 6.891 1.223 -3.434 1.00 0.00 H new ATOM 0 HD3 PRO A 4 6.395 0.904 -5.084 1.00 0.00 H new ATOM 52 N ALA A 5 8.026 -2.224 -2.091 1.00 0.00 N ATOM 53 CA ALA A 5 8.589 -2.958 -0.968 1.00 0.00 C ATOM 54 C ALA A 5 7.570 -3.920 -0.371 1.00 0.00 C ATOM 55 O ALA A 5 7.926 -4.989 0.117 1.00 0.00 O ATOM 56 CB ALA A 5 9.096 -1.997 0.094 1.00 0.00 C ATOM 0 H ALA A 5 7.824 -1.243 -1.897 1.00 0.00 H new ATOM 0 HA ALA A 5 9.429 -3.546 -1.339 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.514 -2.563 0.927 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.868 -1.357 -0.333 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.271 -1.381 0.451 1.00 0.00 H new ATOM 62 N CYS A 6 6.304 -3.528 -0.398 1.00 0.00 N ATOM 63 CA CYS A 6 5.245 -4.359 0.153 1.00 0.00 C ATOM 64 C CYS A 6 4.816 -5.450 -0.825 1.00 0.00 C ATOM 65 O CYS A 6 4.766 -6.627 -0.469 1.00 0.00 O ATOM 66 CB CYS A 6 4.036 -3.511 0.540 1.00 0.00 C ATOM 67 SG CYS A 6 2.690 -4.472 1.294 1.00 0.00 S ATOM 0 H CYS A 6 5.987 -2.643 -0.794 1.00 0.00 H new ATOM 0 HA CYS A 6 5.647 -4.839 1.045 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.354 -2.736 1.237 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.658 -3.005 -0.348 1.00 0.00 H new ATOM 72 N GLY A 7 4.489 -5.053 -2.052 1.00 0.00 N ATOM 73 CA GLY A 7 4.052 -6.016 -3.051 1.00 0.00 C ATOM 74 C GLY A 7 2.577 -6.372 -2.920 1.00 0.00 C ATOM 75 O GLY A 7 1.920 -6.682 -3.914 1.00 0.00 O ATOM 0 H GLY A 7 4.518 -4.085 -2.373 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.236 -5.610 -4.046 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.650 -6.923 -2.961 1.00 0.00 H new ATOM 79 N GLU A 8 2.071 -6.336 -1.690 1.00 0.00 N ATOM 80 CA GLU A 8 0.675 -6.660 -1.398 1.00 0.00 C ATOM 81 C GLU A 8 -0.287 -5.802 -2.222 1.00 0.00 C ATOM 82 O GLU A 8 -0.046 -4.612 -2.457 1.00 0.00 O ATOM 83 CB GLU A 8 0.398 -6.475 0.097 1.00 0.00 C ATOM 84 CG GLU A 8 -1.056 -6.674 0.491 1.00 0.00 C ATOM 85 CD GLU A 8 -1.537 -8.094 0.293 1.00 0.00 C ATOM 86 OE1 GLU A 8 -1.549 -8.565 -0.864 1.00 0.00 O ATOM 87 OE2 GLU A 8 -1.902 -8.731 1.300 1.00 0.00 O ATOM 0 H GLU A 8 2.616 -6.081 -0.867 1.00 0.00 H new ATOM 0 HA GLU A 8 0.508 -7.702 -1.672 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.014 -7.177 0.659 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.708 -5.472 0.391 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.184 -6.396 1.537 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.680 -6.000 -0.096 1.00 0.00 H new ATOM 94 N SER A 9 -1.378 -6.413 -2.647 1.00 0.00 N ATOM 95 CA SER A 9 -2.379 -5.726 -3.439 1.00 0.00 C ATOM 96 C SER A 9 -3.683 -5.557 -2.663 1.00 0.00 C ATOM 97 O SER A 9 -4.229 -6.512 -2.115 1.00 0.00 O ATOM 98 CB SER A 9 -2.629 -6.493 -4.736 1.00 0.00 C ATOM 99 OG SER A 9 -1.423 -6.659 -5.462 1.00 0.00 O ATOM 0 H SER A 9 -1.593 -7.391 -2.454 1.00 0.00 H new ATOM 0 HA SER A 9 -2.003 -4.731 -3.675 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.060 -7.468 -4.510 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.356 -5.957 -5.347 1.00 0.00 H new ATOM 0 HG SER A 9 -1.604 -7.154 -6.288 1.00 0.00 H new ATOM 105 N CYS A 10 -4.188 -4.337 -2.650 1.00 0.00 N ATOM 106 CA CYS A 10 -5.436 -4.023 -1.975 1.00 0.00 C ATOM 107 C CYS A 10 -6.597 -4.225 -2.945 1.00 0.00 C ATOM 108 O CYS A 10 -7.269 -3.277 -3.350 1.00 0.00 O ATOM 109 CB CYS A 10 -5.399 -2.583 -1.457 1.00 0.00 C ATOM 110 SG CYS A 10 -6.877 -2.066 -0.527 1.00 0.00 S ATOM 0 H CYS A 10 -3.747 -3.538 -3.105 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.573 -4.687 -1.121 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.525 -2.465 -0.817 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.267 -1.910 -2.305 1.00 0.00 H new ATOM 115 N PHE A 11 -6.803 -5.475 -3.337 1.00 0.00 N ATOM 116 CA PHE A 11 -7.853 -5.840 -4.283 1.00 0.00 C ATOM 117 C PHE A 11 -9.251 -5.801 -3.652 1.00 0.00 C ATOM 118 O PHE A 11 -10.028 -6.748 -3.807 1.00 0.00 O ATOM 119 CB PHE A 11 -7.564 -7.234 -4.863 1.00 0.00 C ATOM 120 CG PHE A 11 -7.175 -8.267 -3.831 1.00 0.00 C ATOM 121 CD1 PHE A 11 -8.047 -8.623 -2.812 1.00 0.00 C ATOM 122 CD2 PHE A 11 -5.935 -8.884 -3.889 1.00 0.00 C ATOM 123 CE1 PHE A 11 -7.689 -9.570 -1.871 1.00 0.00 C ATOM 124 CE2 PHE A 11 -5.573 -9.832 -2.951 1.00 0.00 C ATOM 125 CZ PHE A 11 -6.450 -10.175 -1.940 1.00 0.00 C ATOM 0 H PHE A 11 -6.248 -6.266 -3.009 1.00 0.00 H new ATOM 0 HA PHE A 11 -7.849 -5.100 -5.083 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -8.448 -7.584 -5.395 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -6.762 -7.151 -5.597 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -9.018 -8.154 -2.753 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -5.244 -8.621 -4.676 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -8.378 -9.836 -1.083 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.604 -10.305 -3.008 1.00 0.00 H new ATOM 0 HZ PHE A 11 -6.167 -10.915 -1.206 1.00 0.00 H new ATOM 135 N LYS A 12 -9.565 -4.699 -2.966 1.00 0.00 N ATOM 136 CA LYS A 12 -10.866 -4.511 -2.308 1.00 0.00 C ATOM 137 C LYS A 12 -10.974 -5.420 -1.090 1.00 0.00 C ATOM 138 O LYS A 12 -11.807 -6.323 -1.049 1.00 0.00 O ATOM 139 CB LYS A 12 -12.037 -4.797 -3.257 1.00 0.00 C ATOM 140 CG LYS A 12 -11.923 -4.129 -4.615 1.00 0.00 C ATOM 141 CD LYS A 12 -12.978 -4.654 -5.575 1.00 0.00 C ATOM 142 CE LYS A 12 -12.902 -6.167 -5.725 1.00 0.00 C ATOM 143 NZ LYS A 12 -11.536 -6.625 -6.100 1.00 0.00 N ATOM 0 H LYS A 12 -8.927 -3.911 -2.850 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.924 -3.466 -2.002 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.116 -5.874 -3.402 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.962 -4.470 -2.782 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.033 -3.050 -4.503 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -10.930 -4.307 -5.029 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -13.968 -4.373 -5.216 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -12.848 -4.185 -6.550 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -13.198 -6.639 -4.788 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.614 -6.492 -6.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -11.607 -7.402 -6.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -11.009 -5.835 -6.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.036 -6.959 -5.251 1.00 0.00 H new ATOM 157 N GLY A 13 -10.120 -5.184 -0.108 1.00 0.00 N ATOM 158 CA GLY A 13 -10.133 -5.997 1.087 1.00 0.00 C ATOM 159 C GLY A 13 -9.253 -5.426 2.175 1.00 0.00 C ATOM 160 O GLY A 13 -9.572 -4.398 2.766 1.00 0.00 O ATOM 0 H GLY A 13 -9.418 -4.444 -0.117 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -11.155 -6.082 1.456 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.798 -7.005 0.842 1.00 0.00 H new ATOM 164 N LYS A 14 -8.138 -6.091 2.432 1.00 0.00 N ATOM 165 CA LYS A 14 -7.199 -5.655 3.448 1.00 0.00 C ATOM 166 C LYS A 14 -5.822 -6.233 3.167 1.00 0.00 C ATOM 167 O LYS A 14 -5.705 -7.322 2.609 1.00 0.00 O ATOM 168 CB LYS A 14 -7.688 -6.043 4.858 1.00 0.00 C ATOM 169 CG LYS A 14 -8.269 -7.452 4.977 1.00 0.00 C ATOM 170 CD LYS A 14 -7.196 -8.527 4.911 1.00 0.00 C ATOM 171 CE LYS A 14 -7.782 -9.919 5.090 1.00 0.00 C ATOM 172 NZ LYS A 14 -8.384 -10.103 6.438 1.00 0.00 N ATOM 0 H LYS A 14 -7.861 -6.943 1.944 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.131 -4.568 3.414 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.854 -5.951 5.553 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.446 -5.326 5.173 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.811 -7.541 5.918 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.991 -7.613 4.177 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.682 -8.469 3.952 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.450 -8.344 5.684 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.541 -10.093 4.327 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.000 -10.663 4.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.555 -11.115 6.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.733 -9.737 7.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.285 -9.586 6.489 1.00 0.00 H new ATOM 186 N CYS A 15 -4.793 -5.492 3.536 1.00 0.00 N ATOM 187 CA CYS A 15 -3.423 -5.923 3.316 1.00 0.00 C ATOM 188 C CYS A 15 -3.026 -6.983 4.335 1.00 0.00 C ATOM 189 O CYS A 15 -3.227 -6.798 5.537 1.00 0.00 O ATOM 190 CB CYS A 15 -2.485 -4.723 3.425 1.00 0.00 C ATOM 191 SG CYS A 15 -3.094 -3.230 2.571 1.00 0.00 S ATOM 0 H CYS A 15 -4.880 -4.584 3.992 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.347 -6.355 2.318 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.330 -4.490 4.478 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.513 -4.995 3.013 1.00 0.00 H new ATOM 196 N TYR A 16 -2.465 -8.085 3.859 1.00 0.00 N ATOM 197 CA TYR A 16 -2.039 -9.160 4.740 1.00 0.00 C ATOM 198 C TYR A 16 -0.680 -8.836 5.341 1.00 0.00 C ATOM 199 O TYR A 16 -0.428 -9.106 6.515 1.00 0.00 O ATOM 200 CB TYR A 16 -1.983 -10.493 3.989 1.00 0.00 C ATOM 201 CG TYR A 16 -3.345 -11.043 3.616 1.00 0.00 C ATOM 202 CD1 TYR A 16 -4.178 -10.362 2.736 1.00 0.00 C ATOM 203 CD2 TYR A 16 -3.799 -12.240 4.153 1.00 0.00 C ATOM 204 CE1 TYR A 16 -5.424 -10.856 2.405 1.00 0.00 C ATOM 205 CE2 TYR A 16 -5.044 -12.742 3.823 1.00 0.00 C ATOM 206 CZ TYR A 16 -5.851 -12.046 2.950 1.00 0.00 C ATOM 207 OH TYR A 16 -7.096 -12.537 2.629 1.00 0.00 O ATOM 0 H TYR A 16 -2.295 -8.257 2.868 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.769 -9.254 5.544 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.393 -10.364 3.082 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -1.462 -11.225 4.606 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.845 -9.430 2.304 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -3.170 -12.787 4.839 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.060 -10.312 1.722 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.382 -13.676 4.248 1.00 0.00 H new ATOM 0 HH TYR A 16 -7.243 -13.386 3.096 1.00 0.00 H new ATOM 217 N THR A 17 0.191 -8.263 4.521 1.00 0.00 N ATOM 218 CA THR A 17 1.533 -7.900 4.951 1.00 0.00 C ATOM 219 C THR A 17 1.501 -6.798 6.018 1.00 0.00 C ATOM 220 O THR A 17 1.063 -5.666 5.760 1.00 0.00 O ATOM 221 CB THR A 17 2.383 -7.430 3.755 1.00 0.00 C ATOM 222 OG1 THR A 17 2.242 -8.356 2.669 1.00 0.00 O ATOM 223 CG2 THR A 17 3.852 -7.319 4.138 1.00 0.00 C ATOM 0 H THR A 17 -0.011 -8.039 3.547 1.00 0.00 H new ATOM 0 HA THR A 17 1.984 -8.792 5.385 1.00 0.00 H new ATOM 0 HB THR A 17 2.029 -6.445 3.451 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.782 -8.054 1.909 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.429 -6.985 3.275 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.963 -6.599 4.949 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.218 -8.293 4.464 1.00 0.00 H new ATOM 231 N PRO A 18 1.975 -7.120 7.235 1.00 0.00 N ATOM 232 CA PRO A 18 2.010 -6.171 8.347 1.00 0.00 C ATOM 233 C PRO A 18 2.807 -4.923 8.002 1.00 0.00 C ATOM 234 O PRO A 18 3.910 -5.003 7.458 1.00 0.00 O ATOM 235 CB PRO A 18 2.689 -6.946 9.482 1.00 0.00 C ATOM 236 CG PRO A 18 3.341 -8.119 8.831 1.00 0.00 C ATOM 237 CD PRO A 18 2.516 -8.432 7.617 1.00 0.00 C ATOM 0 HA PRO A 18 1.012 -5.818 8.608 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.422 -6.325 9.997 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.962 -7.266 10.228 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.370 -7.889 8.554 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.376 -8.972 9.509 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.120 -8.867 6.820 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.723 -9.145 7.841 1.00 0.00 H new ATOM 245 N GLY A 19 2.235 -3.772 8.303 1.00 0.00 N ATOM 246 CA GLY A 19 2.897 -2.525 8.003 1.00 0.00 C ATOM 247 C GLY A 19 2.366 -1.896 6.734 1.00 0.00 C ATOM 248 O GLY A 19 2.553 -0.701 6.501 1.00 0.00 O ATOM 0 H GLY A 19 1.323 -3.679 8.750 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.763 -1.833 8.835 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.968 -2.698 7.902 1.00 0.00 H new ATOM 252 N CYS A 20 1.708 -2.692 5.901 1.00 0.00 N ATOM 253 CA CYS A 20 1.162 -2.175 4.659 1.00 0.00 C ATOM 254 C CYS A 20 -0.254 -1.657 4.858 1.00 0.00 C ATOM 255 O CYS A 20 -1.034 -2.212 5.631 1.00 0.00 O ATOM 256 CB CYS A 20 1.159 -3.238 3.574 1.00 0.00 C ATOM 257 SG CYS A 20 2.780 -3.997 3.262 1.00 0.00 S ATOM 0 H CYS A 20 1.542 -3.685 6.062 1.00 0.00 H new ATOM 0 HA CYS A 20 1.803 -1.351 4.346 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.452 -4.020 3.851 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.795 -2.793 2.648 1.00 0.00 H new ATOM 262 N SER A 21 -0.577 -0.592 4.151 1.00 0.00 N ATOM 263 CA SER A 21 -1.893 0.013 4.228 1.00 0.00 C ATOM 264 C SER A 21 -2.406 0.339 2.831 1.00 0.00 C ATOM 265 O SER A 21 -1.617 0.622 1.924 1.00 0.00 O ATOM 266 CB SER A 21 -1.837 1.280 5.083 1.00 0.00 C ATOM 267 OG SER A 21 -1.323 0.995 6.372 1.00 0.00 O ATOM 0 H SER A 21 0.062 -0.123 3.509 1.00 0.00 H new ATOM 0 HA SER A 21 -2.580 -0.694 4.693 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.211 2.027 4.594 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.835 1.709 5.171 1.00 0.00 H new ATOM 0 HG SER A 21 -1.294 1.819 6.902 1.00 0.00 H new ATOM 273 N CYS A 22 -3.722 0.288 2.660 1.00 0.00 N ATOM 274 CA CYS A 22 -4.362 0.574 1.376 1.00 0.00 C ATOM 275 C CYS A 22 -4.363 2.084 1.107 1.00 0.00 C ATOM 276 O CYS A 22 -5.401 2.687 0.847 1.00 0.00 O ATOM 277 CB CYS A 22 -5.795 0.026 1.383 1.00 0.00 C ATOM 278 SG CYS A 22 -6.585 -0.074 -0.258 1.00 0.00 S ATOM 0 H CYS A 22 -4.377 0.048 3.404 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.801 0.087 0.578 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.786 -0.969 1.827 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.407 0.657 2.027 1.00 0.00 H new ATOM 283 N SER A 23 -3.184 2.687 1.201 1.00 0.00 N ATOM 284 CA SER A 23 -3.019 4.116 1.002 1.00 0.00 C ATOM 285 C SER A 23 -2.949 4.469 -0.482 1.00 0.00 C ATOM 286 O SER A 23 -2.981 5.645 -0.850 1.00 0.00 O ATOM 287 CB SER A 23 -1.746 4.581 1.712 1.00 0.00 C ATOM 288 OG SER A 23 -1.688 4.064 3.031 1.00 0.00 O ATOM 0 H SER A 23 -2.317 2.196 1.418 1.00 0.00 H new ATOM 0 HA SER A 23 -3.886 4.625 1.423 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.871 4.255 1.150 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.718 5.670 1.742 1.00 0.00 H new ATOM 0 HG SER A 23 -0.866 4.371 3.467 1.00 0.00 H new ATOM 294 N LYS A 24 -2.834 3.453 -1.329 1.00 0.00 N ATOM 295 CA LYS A 24 -2.743 3.667 -2.768 1.00 0.00 C ATOM 296 C LYS A 24 -3.513 2.591 -3.522 1.00 0.00 C ATOM 297 O LYS A 24 -2.927 1.809 -4.267 1.00 0.00 O ATOM 298 CB LYS A 24 -1.280 3.685 -3.226 1.00 0.00 C ATOM 299 CG LYS A 24 -0.437 4.753 -2.546 1.00 0.00 C ATOM 300 CD LYS A 24 0.912 4.925 -3.223 1.00 0.00 C ATOM 301 CE LYS A 24 1.741 6.001 -2.540 1.00 0.00 C ATOM 302 NZ LYS A 24 1.045 7.317 -2.535 1.00 0.00 N ATOM 0 H LYS A 24 -2.802 2.474 -1.045 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.188 4.637 -2.991 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.837 2.708 -3.033 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.248 3.842 -4.304 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.973 5.702 -2.559 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.287 4.486 -1.500 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.454 3.979 -3.204 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.764 5.187 -4.271 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.954 5.699 -1.515 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.700 6.099 -3.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.724 8.068 -2.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.640 7.499 -3.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.283 7.304 -1.827 1.00 0.00 H new ATOM 316 N TYR A 25 -4.826 2.570 -3.312 1.00 0.00 N ATOM 317 CA TYR A 25 -5.722 1.607 -3.959 1.00 0.00 C ATOM 318 C TYR A 25 -5.450 1.534 -5.466 1.00 0.00 C ATOM 319 O TYR A 25 -5.259 2.563 -6.115 1.00 0.00 O ATOM 320 CB TYR A 25 -7.177 2.027 -3.704 1.00 0.00 C ATOM 321 CG TYR A 25 -8.217 1.112 -4.316 1.00 0.00 C ATOM 322 CD1 TYR A 25 -8.455 -0.155 -3.799 1.00 0.00 C ATOM 323 CD2 TYR A 25 -8.958 1.519 -5.419 1.00 0.00 C ATOM 324 CE1 TYR A 25 -9.401 -0.990 -4.363 1.00 0.00 C ATOM 325 CE2 TYR A 25 -9.906 0.692 -5.987 1.00 0.00 C ATOM 326 CZ TYR A 25 -10.123 -0.561 -5.457 1.00 0.00 C ATOM 327 OH TYR A 25 -11.066 -1.389 -6.025 1.00 0.00 O ATOM 0 H TYR A 25 -5.303 3.220 -2.688 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.544 0.617 -3.538 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -7.344 2.075 -2.628 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.324 3.034 -4.095 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.891 -0.493 -2.942 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -8.789 2.500 -5.839 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.574 -1.973 -3.949 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -10.475 1.025 -6.842 1.00 0.00 H new ATOM 0 HH TYR A 25 -11.485 -0.934 -6.785 1.00 0.00 H new ATOM 337 N PRO A 26 -5.410 0.319 -6.046 1.00 0.00 N ATOM 338 CA PRO A 26 -5.628 -0.935 -5.335 1.00 0.00 C ATOM 339 C PRO A 26 -4.338 -1.620 -4.877 1.00 0.00 C ATOM 340 O PRO A 26 -4.224 -2.843 -4.937 1.00 0.00 O ATOM 341 CB PRO A 26 -6.324 -1.776 -6.402 1.00 0.00 C ATOM 342 CG PRO A 26 -5.743 -1.311 -7.704 1.00 0.00 C ATOM 343 CD PRO A 26 -5.165 0.070 -7.473 1.00 0.00 C ATOM 0 HA PRO A 26 -6.187 -0.791 -4.410 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -6.143 -2.839 -6.246 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -7.404 -1.630 -6.377 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -4.970 -1.999 -8.047 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -6.510 -1.282 -8.478 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.101 0.103 -7.708 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -5.653 0.817 -8.099 1.00 0.00 H new ATOM 351 N LEU A 27 -3.372 -0.843 -4.422 1.00 0.00 N ATOM 352 CA LEU A 27 -2.108 -1.394 -3.958 1.00 0.00 C ATOM 353 C LEU A 27 -1.863 -1.065 -2.499 1.00 0.00 C ATOM 354 O LEU A 27 -2.243 0.000 -2.007 1.00 0.00 O ATOM 355 CB LEU A 27 -0.955 -0.878 -4.810 1.00 0.00 C ATOM 356 CG LEU A 27 -0.956 -1.406 -6.234 1.00 0.00 C ATOM 357 CD1 LEU A 27 -0.048 -0.568 -7.120 1.00 0.00 C ATOM 358 CD2 LEU A 27 -0.529 -2.867 -6.260 1.00 0.00 C ATOM 0 H LEU A 27 -3.437 0.173 -4.363 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.165 -2.478 -4.056 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.995 0.211 -4.837 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.014 -1.150 -4.333 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.971 -1.336 -6.624 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.064 -0.964 -8.135 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.399 0.464 -7.128 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.970 -0.602 -6.733 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.535 -3.230 -7.288 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.476 -2.960 -5.849 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.222 -3.459 -5.662 1.00 0.00 H new ATOM 370 N CYS A 28 -1.217 -1.984 -1.815 1.00 0.00 N ATOM 371 CA CYS A 28 -0.900 -1.799 -0.412 1.00 0.00 C ATOM 372 C CYS A 28 0.505 -1.245 -0.258 1.00 0.00 C ATOM 373 O CYS A 28 1.465 -1.786 -0.804 1.00 0.00 O ATOM 374 CB CYS A 28 -1.043 -3.108 0.354 1.00 0.00 C ATOM 375 SG CYS A 28 -2.769 -3.627 0.607 1.00 0.00 S ATOM 0 H CYS A 28 -0.899 -2.870 -2.207 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.607 -1.082 0.007 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.513 -3.893 -0.185 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.559 -3.005 1.325 1.00 0.00 H new ATOM 380 N ALA A 29 0.617 -0.157 0.477 1.00 0.00 N ATOM 381 CA ALA A 29 1.899 0.479 0.692 1.00 0.00 C ATOM 382 C ALA A 29 2.430 0.190 2.083 1.00 0.00 C ATOM 383 O ALA A 29 1.770 0.486 3.077 1.00 0.00 O ATOM 384 CB ALA A 29 1.774 1.981 0.486 1.00 0.00 C ATOM 0 H ALA A 29 -0.167 0.306 0.936 1.00 0.00 H new ATOM 0 HA ALA A 29 2.605 0.071 -0.031 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.743 2.453 0.650 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.440 2.182 -0.532 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.049 2.386 1.192 1.00 0.00 H new ATOM 390 N LYS A 30 3.638 -0.351 2.149 1.00 0.00 N ATOM 391 CA LYS A 30 4.278 -0.634 3.423 1.00 0.00 C ATOM 392 C LYS A 30 4.779 0.689 3.975 1.00 0.00 C ATOM 393 O LYS A 30 5.899 1.114 3.674 1.00 0.00 O ATOM 394 CB LYS A 30 5.427 -1.644 3.235 1.00 0.00 C ATOM 395 CG LYS A 30 6.079 -2.135 4.529 1.00 0.00 C ATOM 396 CD LYS A 30 7.119 -1.154 5.056 1.00 0.00 C ATOM 397 CE LYS A 30 8.237 -0.929 4.045 1.00 0.00 C ATOM 398 NZ LYS A 30 8.891 0.400 4.220 1.00 0.00 N ATOM 0 H LYS A 30 4.195 -0.603 1.332 1.00 0.00 H new ATOM 0 HA LYS A 30 3.577 -1.087 4.124 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.046 -2.507 2.689 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.194 -1.186 2.611 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.310 -2.289 5.286 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.550 -3.102 4.353 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.639 -0.203 5.287 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.540 -1.534 5.987 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.983 -1.717 4.149 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.833 -1.004 3.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.921 0.296 4.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.539 1.058 3.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.670 0.774 5.165 1.00 0.00 H new ATOM 412 N ASN A 31 3.918 1.361 4.727 1.00 0.00 N ATOM 413 CA ASN A 31 4.229 2.671 5.281 1.00 0.00 C ATOM 414 C ASN A 31 4.641 3.615 4.155 1.00 0.00 C ATOM 415 O ASN A 31 5.583 4.395 4.284 1.00 0.00 O ATOM 416 CB ASN A 31 5.326 2.582 6.351 1.00 0.00 C ATOM 417 CG ASN A 31 4.811 2.022 7.665 1.00 0.00 C ATOM 418 OD1 ASN A 31 3.923 2.594 8.288 1.00 0.00 O ATOM 419 ND2 ASN A 31 5.368 0.900 8.096 1.00 0.00 N ATOM 0 H ASN A 31 2.989 1.016 4.969 1.00 0.00 H new ATOM 0 HA ASN A 31 3.337 3.064 5.769 1.00 0.00 H new ATOM 0 HB2 ASN A 31 6.137 1.953 5.984 1.00 0.00 H new ATOM 0 HB3 ASN A 31 5.744 3.574 6.521 1.00 0.00 H new ATOM 0 HD21 ASN A 31 5.060 0.483 8.974 1.00 0.00 H new ATOM 0 HD22 ASN A 31 6.104 0.453 7.549 1.00 0.00 H new