USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 203 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 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Set 1.1: A 23 LYS NZ :NH3+ -174:sc= 0.561 (180deg=-0.648) USER MOD Set 1.2: A 24 SER OG : rot 32:sc= 0.384 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.116 (180deg=-0.116) USER MOD Single : A 7 SER OG : rot 16:sc= 0.53 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= -0.0233 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.0471 X(o=-0.047,f=-0.047) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.347 8.261 -0.615 1.00 0.00 N ATOM 2 CA GLY A 1 6.586 9.427 -1.050 1.00 0.00 C ATOM 3 C GLY A 1 6.031 9.316 -2.467 1.00 0.00 C ATOM 4 O GLY A 1 5.812 10.326 -3.129 1.00 0.00 O ATOM 0 H2 GLY A 1 7.690 8.412 0.355 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.758 9.586 -0.359 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.225 10.308 -0.990 1.00 0.00 H new ATOM 8 N ILE A 2 5.790 8.095 -2.925 1.00 0.00 N ATOM 9 CA ILE A 2 5.247 7.864 -4.260 1.00 0.00 C ATOM 10 C ILE A 2 4.418 6.572 -4.238 1.00 0.00 C ATOM 11 O ILE A 2 4.772 5.624 -3.547 1.00 0.00 O ATOM 12 CB ILE A 2 6.385 7.784 -5.327 1.00 0.00 C ATOM 13 CG1 ILE A 2 5.851 8.096 -6.727 1.00 0.00 C ATOM 14 CG2 ILE A 2 7.069 6.423 -5.325 1.00 0.00 C ATOM 15 CD1 ILE A 2 5.456 9.544 -6.918 1.00 0.00 C ATOM 0 H ILE A 2 5.963 7.244 -2.390 1.00 0.00 H new ATOM 0 HA ILE A 2 4.608 8.701 -4.540 1.00 0.00 H new ATOM 0 HB ILE A 2 7.126 8.536 -5.056 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.612 7.836 -7.463 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.986 7.463 -6.926 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.854 6.409 -6.081 1.00 0.00 H new ATOM 0 HG22 ILE A 2 7.507 6.237 -4.344 1.00 0.00 H new ATOM 0 HG23 ILE A 2 6.336 5.647 -5.548 1.00 0.00 H new ATOM 0 HD11 ILE A 2 5.087 9.690 -7.933 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.672 9.804 -6.206 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.324 10.183 -6.752 1.00 0.00 H new ATOM 27 N PRO A 3 3.282 6.519 -4.944 1.00 0.00 N ATOM 28 CA PRO A 3 2.422 5.331 -4.944 1.00 0.00 C ATOM 29 C PRO A 3 3.154 4.069 -5.397 1.00 0.00 C ATOM 30 O PRO A 3 4.020 4.120 -6.269 1.00 0.00 O ATOM 31 CB PRO A 3 1.303 5.682 -5.936 1.00 0.00 C ATOM 32 CG PRO A 3 1.797 6.870 -6.692 1.00 0.00 C ATOM 33 CD PRO A 3 2.719 7.601 -5.761 1.00 0.00 C ATOM 0 HA PRO A 3 2.063 5.105 -3.940 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.098 4.848 -6.607 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.373 5.908 -5.414 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.320 6.565 -7.599 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.969 7.508 -7.001 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.494 8.144 -6.303 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.184 8.331 -5.153 1.00 0.00 H new ATOM 41 N CYS A 4 2.795 2.934 -4.801 1.00 0.00 N ATOM 42 CA CYS A 4 3.422 1.663 -5.155 1.00 0.00 C ATOM 43 C CYS A 4 2.730 1.072 -6.376 1.00 0.00 C ATOM 44 O CYS A 4 3.363 0.448 -7.224 1.00 0.00 O ATOM 45 CB CYS A 4 3.346 0.664 -3.992 1.00 0.00 C ATOM 46 SG CYS A 4 4.303 1.144 -2.516 1.00 0.00 S ATOM 0 H CYS A 4 2.080 2.868 -4.077 1.00 0.00 H new ATOM 0 HA CYS A 4 4.472 1.853 -5.378 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.302 0.537 -3.707 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.701 -0.306 -4.340 1.00 0.00 H new ATOM 51 N GLY A 5 1.424 1.280 -6.460 1.00 0.00 N ATOM 52 CA GLY A 5 0.665 0.774 -7.582 1.00 0.00 C ATOM 53 C GLY A 5 -0.452 -0.124 -7.125 1.00 0.00 C ATOM 54 O GLY A 5 -1.531 -0.144 -7.713 1.00 0.00 O ATOM 0 H GLY A 5 0.876 1.792 -5.768 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.254 1.608 -8.152 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.326 0.224 -8.252 1.00 0.00 H new ATOM 77 N SER A 7 -3.312 -1.520 -4.505 1.00 0.00 N ATOM 78 CA SER A 7 -4.306 -0.983 -3.606 1.00 0.00 C ATOM 79 C SER A 7 -4.165 -1.633 -2.239 1.00 0.00 C ATOM 80 O SER A 7 -3.358 -2.541 -2.047 1.00 0.00 O ATOM 81 CB SER A 7 -5.705 -1.232 -4.160 1.00 0.00 C ATOM 82 OG SER A 7 -5.696 -1.222 -5.578 1.00 0.00 O ATOM 0 HA SER A 7 -4.154 0.092 -3.509 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.077 -2.192 -3.801 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.388 -0.467 -3.791 1.00 0.00 H new ATOM 0 HG SER A 7 -4.775 -1.314 -5.900 1.00 0.00 H new ATOM 88 N CYS A 8 -4.957 -1.165 -1.308 1.00 0.00 N ATOM 89 CA CYS A 8 -4.945 -1.685 0.045 1.00 0.00 C ATOM 90 C CYS A 8 -6.350 -1.587 0.628 1.00 0.00 C ATOM 91 O CYS A 8 -6.565 -1.052 1.713 1.00 0.00 O ATOM 92 CB CYS A 8 -3.921 -0.917 0.894 1.00 0.00 C ATOM 93 SG CYS A 8 -3.726 -1.532 2.601 1.00 0.00 S ATOM 0 H CYS A 8 -5.629 -0.414 -1.461 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.646 -2.733 0.043 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.953 -0.958 0.395 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.215 0.132 0.932 1.00 0.00 H new ATOM 98 N VAL A 9 -7.312 -2.096 -0.132 1.00 0.00 N ATOM 99 CA VAL A 9 -8.709 -2.074 0.279 1.00 0.00 C ATOM 100 C VAL A 9 -9.030 -3.298 1.122 1.00 0.00 C ATOM 101 O VAL A 9 -9.762 -3.221 2.106 1.00 0.00 O ATOM 102 CB VAL A 9 -9.659 -2.025 -0.938 1.00 0.00 C ATOM 103 CG1 VAL A 9 -11.098 -1.803 -0.493 1.00 0.00 C ATOM 104 CG2 VAL A 9 -9.228 -0.948 -1.923 1.00 0.00 C ATOM 0 H VAL A 9 -7.148 -2.531 -1.040 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.861 -1.171 0.870 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.604 -2.988 -1.445 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.748 -1.772 -1.367 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.407 -2.619 0.160 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.170 -0.859 0.047 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.913 -0.935 -2.770 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.243 0.024 -1.429 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.219 -1.161 -2.276 1.00 0.00 H new ATOM 114 N TRP A 10 -8.474 -4.429 0.718 1.00 0.00 N ATOM 115 CA TRP A 10 -8.690 -5.684 1.427 1.00 0.00 C ATOM 116 C TRP A 10 -7.366 -6.231 1.942 1.00 0.00 C ATOM 117 O TRP A 10 -7.237 -6.579 3.113 1.00 0.00 O ATOM 118 CB TRP A 10 -9.351 -6.723 0.513 1.00 0.00 C ATOM 119 CG TRP A 10 -10.579 -6.223 -0.188 1.00 0.00 C ATOM 120 CD1 TRP A 10 -11.867 -6.302 0.257 1.00 0.00 C ATOM 121 CD2 TRP A 10 -10.638 -5.597 -1.476 1.00 0.00 C ATOM 122 NE1 TRP A 10 -12.721 -5.745 -0.664 1.00 0.00 N ATOM 123 CE2 TRP A 10 -11.991 -5.307 -1.737 1.00 0.00 C ATOM 124 CE3 TRP A 10 -9.678 -5.245 -2.429 1.00 0.00 C ATOM 125 CZ2 TRP A 10 -12.405 -4.683 -2.912 1.00 0.00 C ATOM 126 CZ3 TRP A 10 -10.090 -4.627 -3.594 1.00 0.00 C ATOM 127 CH2 TRP A 10 -11.443 -4.350 -3.826 1.00 0.00 C ATOM 0 H TRP A 10 -7.868 -4.506 -0.099 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.354 -5.485 2.268 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -8.626 -7.049 -0.233 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.614 -7.599 1.106 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -12.171 -6.739 1.197 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -13.733 -5.670 -0.565 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -8.632 -5.453 -2.258 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -13.448 -4.470 -3.095 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -9.357 -4.353 -4.338 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -11.733 -3.863 -4.746 1.00 0.00 H new ATOM 138 N ILE A 11 -6.383 -6.305 1.054 1.00 0.00 N ATOM 139 CA ILE A 11 -5.067 -6.808 1.416 1.00 0.00 C ATOM 140 C ILE A 11 -4.169 -5.665 1.877 1.00 0.00 C ATOM 141 O ILE A 11 -3.858 -4.758 1.103 1.00 0.00 O ATOM 142 CB ILE A 11 -4.399 -7.547 0.233 1.00 0.00 C ATOM 143 CG1 ILE A 11 -5.279 -8.710 -0.239 1.00 0.00 C ATOM 144 CG2 ILE A 11 -3.013 -8.050 0.622 1.00 0.00 C ATOM 145 CD1 ILE A 11 -5.571 -9.736 0.837 1.00 0.00 C ATOM 0 H ILE A 11 -6.473 -6.023 0.078 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.200 -7.517 2.233 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.287 -6.841 -0.590 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.222 -8.311 -0.612 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.789 -9.206 -1.077 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.562 -8.566 -0.225 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.386 -7.205 0.907 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.099 -8.738 1.463 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.199 -10.526 0.425 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.635 -10.165 1.194 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.090 -9.256 1.667 1.00 0.00 H new ATOM 157 N PRO A 12 -3.751 -5.694 3.147 1.00 0.00 N ATOM 158 CA PRO A 12 -2.890 -4.665 3.719 1.00 0.00 C ATOM 159 C PRO A 12 -1.418 -4.878 3.364 1.00 0.00 C ATOM 160 O PRO A 12 -0.943 -6.013 3.283 1.00 0.00 O ATOM 161 CB PRO A 12 -3.113 -4.832 5.220 1.00 0.00 C ATOM 162 CG PRO A 12 -3.408 -6.282 5.397 1.00 0.00 C ATOM 163 CD PRO A 12 -4.093 -6.737 4.133 1.00 0.00 C ATOM 0 HA PRO A 12 -3.126 -3.669 3.344 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.231 -4.535 5.787 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.940 -4.214 5.569 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.491 -6.847 5.566 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.047 -6.445 6.265 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.737 -7.717 3.817 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.171 -6.818 4.270 1.00 0.00 H new ATOM 171 N CYS A 13 -0.697 -3.786 3.162 1.00 0.00 N ATOM 172 CA CYS A 13 0.718 -3.864 2.819 1.00 0.00 C ATOM 173 C CYS A 13 1.579 -3.929 4.069 1.00 0.00 C ATOM 174 O CYS A 13 2.431 -3.077 4.306 1.00 0.00 O ATOM 175 CB CYS A 13 1.134 -2.674 1.951 1.00 0.00 C ATOM 176 SG CYS A 13 0.464 -2.723 0.259 1.00 0.00 S ATOM 0 H CYS A 13 -1.065 -2.837 3.229 1.00 0.00 H new ATOM 0 HA CYS A 13 0.871 -4.780 2.248 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.807 -1.753 2.434 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.222 -2.638 1.899 1.00 0.00 H new ATOM 181 N ILE A 14 1.349 -4.963 4.857 1.00 0.00 N ATOM 182 CA ILE A 14 2.104 -5.175 6.080 1.00 0.00 C ATOM 183 C ILE A 14 3.123 -6.294 5.846 1.00 0.00 C ATOM 184 O ILE A 14 4.010 -6.158 4.995 1.00 0.00 O ATOM 185 CB ILE A 14 1.174 -5.502 7.276 1.00 0.00 C ATOM 186 CG1 ILE A 14 -0.014 -4.533 7.302 1.00 0.00 C ATOM 187 CG2 ILE A 14 1.942 -5.417 8.592 1.00 0.00 C ATOM 188 CD1 ILE A 14 -1.022 -4.829 8.394 1.00 0.00 C ATOM 0 H ILE A 14 0.641 -5.674 4.671 1.00 0.00 H new ATOM 0 HA ILE A 14 2.629 -4.255 6.338 1.00 0.00 H new ATOM 0 HB ILE A 14 0.802 -6.519 7.154 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.360 -3.518 7.432 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.519 -4.566 6.336 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.272 -5.650 9.420 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.765 -6.131 8.580 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.338 -4.409 8.718 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.832 -4.101 8.348 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.426 -5.832 8.254 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.534 -4.767 9.366 1.00 0.00 H new ATOM 200 N SER A 15 2.992 -7.403 6.570 1.00 0.00 N ATOM 201 CA SER A 15 3.895 -8.545 6.430 1.00 0.00 C ATOM 202 C SER A 15 3.661 -9.296 5.113 1.00 0.00 C ATOM 203 O SER A 15 3.804 -10.515 5.040 1.00 0.00 O ATOM 204 CB SER A 15 3.701 -9.493 7.611 1.00 0.00 C ATOM 205 OG SER A 15 3.738 -8.782 8.837 1.00 0.00 O ATOM 0 H SER A 15 2.260 -7.536 7.268 1.00 0.00 H new ATOM 0 HA SER A 15 4.918 -8.169 6.418 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.747 -10.011 7.514 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.480 -10.255 7.603 1.00 0.00 H new ATOM 0 HG SER A 15 3.610 -9.407 9.581 1.00 0.00 H new ATOM 211 N SER A 16 3.303 -8.553 4.080 1.00 0.00 N ATOM 212 CA SER A 16 3.050 -9.116 2.766 1.00 0.00 C ATOM 213 C SER A 16 3.446 -8.123 1.674 1.00 0.00 C ATOM 214 O SER A 16 3.244 -8.377 0.490 1.00 0.00 O ATOM 215 CB SER A 16 1.569 -9.481 2.630 1.00 0.00 C ATOM 216 OG SER A 16 1.147 -10.298 3.710 1.00 0.00 O ATOM 0 H SER A 16 3.180 -7.542 4.129 1.00 0.00 H new ATOM 0 HA SER A 16 3.652 -10.017 2.651 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.968 -8.572 2.600 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.404 -10.004 1.688 1.00 0.00 H new ATOM 0 HG SER A 16 0.198 -10.517 3.603 1.00 0.00 H new ATOM 222 N ALA A 17 4.023 -6.989 2.084 1.00 0.00 N ATOM 223 CA ALA A 17 4.451 -5.960 1.144 1.00 0.00 C ATOM 224 C ALA A 17 5.326 -4.942 1.854 1.00 0.00 C ATOM 225 O ALA A 17 5.096 -3.732 1.773 1.00 0.00 O ATOM 226 CB ALA A 17 3.248 -5.277 0.505 1.00 0.00 C ATOM 0 H ALA A 17 4.203 -6.765 3.063 1.00 0.00 H new ATOM 0 HA ALA A 17 5.031 -6.432 0.351 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.591 -4.513 -0.193 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.652 -6.016 -0.031 1.00 0.00 H new ATOM 0 HB3 ALA A 17 2.639 -4.813 1.281 1.00 0.00 H new ATOM 232 N ILE A 18 6.326 -5.455 2.562 1.00 0.00 N ATOM 233 CA ILE A 18 7.251 -4.633 3.313 1.00 0.00 C ATOM 234 C ILE A 18 7.874 -3.561 2.430 1.00 0.00 C ATOM 235 O ILE A 18 8.480 -3.834 1.388 1.00 0.00 O ATOM 236 CB ILE A 18 8.351 -5.489 3.991 1.00 0.00 C ATOM 237 CG1 ILE A 18 9.377 -4.590 4.692 1.00 0.00 C ATOM 238 CG2 ILE A 18 9.034 -6.406 2.980 1.00 0.00 C ATOM 239 CD1 ILE A 18 10.395 -5.350 5.517 1.00 0.00 C ATOM 0 H ILE A 18 6.513 -6.455 2.628 1.00 0.00 H new ATOM 0 HA ILE A 18 6.680 -4.139 4.099 1.00 0.00 H new ATOM 0 HB ILE A 18 7.875 -6.118 4.743 1.00 0.00 H new ATOM 0 HG12 ILE A 18 9.901 -3.999 3.941 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.850 -3.889 5.339 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.801 -6.995 3.483 1.00 0.00 H new ATOM 0 HG22 ILE A 18 8.295 -7.074 2.538 1.00 0.00 H new ATOM 0 HG23 ILE A 18 9.494 -5.805 2.196 1.00 0.00 H new ATOM 0 HD11 ILE A 18 11.086 -4.646 5.981 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.883 -5.920 6.292 1.00 0.00 H new ATOM 0 HD13 ILE A 18 10.950 -6.031 4.872 1.00 0.00 H new ATOM 251 N GLY A 19 7.684 -2.334 2.854 1.00 0.00 N ATOM 252 CA GLY A 19 8.195 -1.200 2.122 1.00 0.00 C ATOM 253 C GLY A 19 7.100 -0.217 1.783 1.00 0.00 C ATOM 254 O GLY A 19 7.307 0.995 1.825 1.00 0.00 O ATOM 0 H GLY A 19 7.177 -2.095 3.706 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.963 -0.701 2.713 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.673 -1.544 1.205 1.00 0.00 H new ATOM 258 N CYS A 20 5.926 -0.737 1.459 1.00 0.00 N ATOM 259 CA CYS A 20 4.796 0.103 1.135 1.00 0.00 C ATOM 260 C CYS A 20 3.956 0.344 2.373 1.00 0.00 C ATOM 261 O CYS A 20 3.905 -0.480 3.283 1.00 0.00 O ATOM 262 CB CYS A 20 3.934 -0.502 0.028 1.00 0.00 C ATOM 263 SG CYS A 20 4.760 -0.613 -1.599 1.00 0.00 S ATOM 0 H CYS A 20 5.736 -1.738 1.415 1.00 0.00 H new ATOM 0 HA CYS A 20 5.186 1.052 0.768 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.622 -1.501 0.332 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.029 0.096 -0.078 1.00 0.00 H new ATOM 268 N SER A 21 3.310 1.481 2.393 1.00 0.00 N ATOM 269 CA SER A 21 2.463 1.872 3.503 1.00 0.00 C ATOM 270 C SER A 21 1.015 1.985 3.043 1.00 0.00 C ATOM 271 O SER A 21 0.735 2.545 1.982 1.00 0.00 O ATOM 272 CB SER A 21 2.953 3.198 4.086 1.00 0.00 C ATOM 273 OG SER A 21 3.276 4.119 3.056 1.00 0.00 O ATOM 0 H SER A 21 3.353 2.168 1.640 1.00 0.00 H new ATOM 0 HA SER A 21 2.515 1.110 4.281 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.183 3.623 4.730 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.829 3.023 4.710 1.00 0.00 H new ATOM 0 HG SER A 21 3.585 4.959 3.454 1.00 0.00 H new ATOM 279 N CYS A 22 0.104 1.442 3.833 1.00 0.00 N ATOM 280 CA CYS A 22 -1.309 1.481 3.499 1.00 0.00 C ATOM 281 C CYS A 22 -1.893 2.850 3.832 1.00 0.00 C ATOM 282 O CYS A 22 -1.791 3.318 4.966 1.00 0.00 O ATOM 283 CB CYS A 22 -2.056 0.383 4.259 1.00 0.00 C ATOM 284 SG CYS A 22 -3.785 0.149 3.739 1.00 0.00 S ATOM 0 H CYS A 22 0.318 0.969 4.711 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.424 1.308 2.429 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.521 -0.558 4.132 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.038 0.618 5.323 1.00 0.00 H new ATOM 289 N LYS A 23 -2.491 3.489 2.838 1.00 0.00 N ATOM 290 CA LYS A 23 -3.079 4.808 3.017 1.00 0.00 C ATOM 291 C LYS A 23 -4.219 5.020 2.029 1.00 0.00 C ATOM 292 O LYS A 23 -4.039 4.851 0.832 1.00 0.00 O ATOM 293 CB LYS A 23 -2.017 5.892 2.807 1.00 0.00 C ATOM 294 CG LYS A 23 -2.598 7.285 2.624 1.00 0.00 C ATOM 295 CD LYS A 23 -1.563 8.262 2.098 1.00 0.00 C ATOM 296 CE LYS A 23 -2.223 9.509 1.526 1.00 0.00 C ATOM 297 NZ LYS A 23 -3.114 9.187 0.372 1.00 0.00 N ATOM 0 H LYS A 23 -2.582 3.113 1.894 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.469 4.875 4.033 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.342 5.898 3.663 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.419 5.639 1.931 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.440 7.240 1.933 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.987 7.645 3.577 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.883 8.544 2.902 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.962 7.779 1.327 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.803 10.003 2.306 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.454 10.212 1.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.464 10.069 -0.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.580 8.648 -0.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.920 8.619 0.703 1.00 0.00 H new ATOM 311 N SER A 24 -5.382 5.411 2.541 1.00 0.00 N ATOM 312 CA SER A 24 -6.564 5.671 1.711 1.00 0.00 C ATOM 313 C SER A 24 -6.820 4.553 0.695 1.00 0.00 C ATOM 314 O SER A 24 -7.085 4.807 -0.479 1.00 0.00 O ATOM 315 CB SER A 24 -6.451 7.043 1.016 1.00 0.00 C ATOM 316 OG SER A 24 -5.155 7.253 0.463 1.00 0.00 O ATOM 0 H SER A 24 -5.536 5.557 3.539 1.00 0.00 H new ATOM 0 HA SER A 24 -7.427 5.692 2.376 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.199 7.112 0.226 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.672 7.833 1.734 1.00 0.00 H new ATOM 0 HG SER A 24 -4.782 6.396 0.170 1.00 0.00 H new ATOM 322 N LYS A 25 -6.757 3.318 1.186 1.00 0.00 N ATOM 323 CA LYS A 25 -6.996 2.114 0.379 1.00 0.00 C ATOM 324 C LYS A 25 -5.973 1.928 -0.749 1.00 0.00 C ATOM 325 O LYS A 25 -6.260 1.256 -1.742 1.00 0.00 O ATOM 326 CB LYS A 25 -8.409 2.133 -0.209 1.00 0.00 C ATOM 327 CG LYS A 25 -9.512 2.157 0.836 1.00 0.00 C ATOM 328 CD LYS A 25 -10.886 2.249 0.191 1.00 0.00 C ATOM 329 CE LYS A 25 -11.020 3.506 -0.657 1.00 0.00 C ATOM 330 NZ LYS A 25 -12.336 3.573 -1.349 1.00 0.00 N ATOM 0 H LYS A 25 -6.537 3.118 2.162 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.885 1.268 1.057 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.512 3.007 -0.852 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.540 1.255 -0.841 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.455 1.257 1.448 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.364 3.006 1.504 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.057 1.370 -0.430 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.654 2.247 0.965 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.898 4.385 -0.024 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.220 3.532 -1.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.386 4.444 -1.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.443 2.748 -1.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -13.100 3.575 -0.643 1.00 0.00 H new ATOM 344 N VAL A 26 -4.781 2.483 -0.589 1.00 0.00 N ATOM 345 CA VAL A 26 -3.728 2.340 -1.590 1.00 0.00 C ATOM 346 C VAL A 26 -2.360 2.398 -0.909 1.00 0.00 C ATOM 347 O VAL A 26 -2.173 3.130 0.060 1.00 0.00 O ATOM 348 CB VAL A 26 -3.834 3.411 -2.708 1.00 0.00 C ATOM 349 CG1 VAL A 26 -3.652 4.819 -2.159 1.00 0.00 C ATOM 350 CG2 VAL A 26 -2.833 3.137 -3.823 1.00 0.00 C ATOM 0 H VAL A 26 -4.516 3.038 0.225 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.851 1.370 -2.072 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.840 3.346 -3.123 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.733 5.540 -2.972 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.423 5.022 -1.416 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.669 4.904 -1.695 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.928 3.902 -4.594 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.822 3.155 -3.417 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.032 2.157 -4.258 1.00 0.00 H new ATOM 360 N CYS A 27 -1.418 1.594 -1.374 1.00 0.00 N ATOM 361 CA CYS A 27 -0.103 1.562 -0.754 1.00 0.00 C ATOM 362 C CYS A 27 0.875 2.521 -1.418 1.00 0.00 C ATOM 363 O CYS A 27 0.908 2.661 -2.645 1.00 0.00 O ATOM 364 CB CYS A 27 0.446 0.145 -0.746 1.00 0.00 C ATOM 365 SG CYS A 27 -0.643 -1.033 0.116 1.00 0.00 S ATOM 0 H CYS A 27 -1.536 0.963 -2.167 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.222 1.899 0.276 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.592 -0.188 -1.773 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.426 0.143 -0.268 1.00 0.00 H new ATOM 370 N TYR A 28 1.664 3.183 -0.581 1.00 0.00 N ATOM 371 CA TYR A 28 2.654 4.155 -1.032 1.00 0.00 C ATOM 372 C TYR A 28 4.045 3.813 -0.533 1.00 0.00 C ATOM 373 O TYR A 28 4.206 3.100 0.454 1.00 0.00 O ATOM 374 CB TYR A 28 2.292 5.553 -0.552 1.00 0.00 C ATOM 375 CG TYR A 28 1.408 6.307 -1.501 1.00 0.00 C ATOM 376 CD1 TYR A 28 0.258 5.732 -2.012 1.00 0.00 C ATOM 377 CD2 TYR A 28 1.734 7.592 -1.897 1.00 0.00 C ATOM 378 CE1 TYR A 28 -0.546 6.417 -2.889 1.00 0.00 C ATOM 379 CE2 TYR A 28 0.937 8.287 -2.775 1.00 0.00 C ATOM 380 CZ TYR A 28 -0.207 7.697 -3.271 1.00 0.00 C ATOM 381 OH TYR A 28 -1.014 8.388 -4.144 1.00 0.00 O ATOM 0 H TYR A 28 1.636 3.061 0.431 1.00 0.00 H new ATOM 0 HA TYR A 28 2.653 4.124 -2.122 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.792 5.478 0.414 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.208 6.122 -0.393 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.011 4.729 -1.716 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.629 8.056 -1.510 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.441 5.954 -3.278 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.205 9.289 -3.075 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.633 9.276 -4.309 1.00 0.00 H new ATOM 391 N ARG A 29 5.043 4.325 -1.225 1.00 0.00 N ATOM 392 CA ARG A 29 6.426 4.081 -0.876 1.00 0.00 C ATOM 393 C ARG A 29 7.295 5.243 -1.286 1.00 0.00 C ATOM 394 O ARG A 29 7.151 5.786 -2.367 1.00 0.00 O ATOM 395 CB ARG A 29 6.909 2.841 -1.574 1.00 0.00 C ATOM 396 CG ARG A 29 8.292 2.367 -1.155 1.00 0.00 C ATOM 397 CD ARG A 29 8.802 1.275 -2.085 1.00 0.00 C ATOM 398 NE ARG A 29 7.998 0.052 -2.004 1.00 0.00 N ATOM 399 CZ ARG A 29 8.379 -1.054 -1.362 1.00 0.00 C ATOM 400 NH1 ARG A 29 9.585 -1.122 -0.804 1.00 0.00 N ATOM 401 NH2 ARG A 29 7.561 -2.099 -1.288 1.00 0.00 N ATOM 0 H ARG A 29 4.917 4.921 -2.043 1.00 0.00 H new ATOM 0 HA ARG A 29 6.490 3.955 0.205 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.195 2.038 -1.392 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.914 3.025 -2.648 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.986 3.208 -1.162 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.257 1.991 -0.133 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.796 1.643 -3.111 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.837 1.043 -1.835 1.00 0.00 H new ATOM 0 HE ARG A 29 7.090 0.046 -2.468 1.00 0.00 H new ATOM 0 HH11 ARG A 29 10.221 -0.327 -0.866 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.873 -1.969 -0.314 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.639 -2.057 -1.723 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.855 -2.943 -0.797 1.00 0.00 H new ATOM 415 N ASN A 30 8.201 5.583 -0.407 1.00 0.00 N ATOM 416 CA ASN A 30 9.161 6.679 -0.614 1.00 0.00 C ATOM 417 C ASN A 30 8.483 7.920 -1.196 1.00 0.00 C ATOM 418 O ASN A 30 8.977 8.546 -2.132 1.00 0.00 O ATOM 419 CB ASN A 30 10.314 6.227 -1.519 1.00 0.00 C ATOM 420 CG ASN A 30 11.522 7.143 -1.423 1.00 0.00 C ATOM 421 OD1 ASN A 30 12.154 7.242 -0.375 1.00 0.00 O ATOM 422 ND2 ASN A 30 11.842 7.826 -2.513 1.00 0.00 N ATOM 0 H ASN A 30 8.309 5.111 0.491 1.00 0.00 H new ATOM 0 HA ASN A 30 9.566 6.947 0.362 1.00 0.00 H new ATOM 0 HB2 ASN A 30 10.608 5.213 -1.248 1.00 0.00 H new ATOM 0 HB3 ASN A 30 9.969 6.193 -2.552 1.00 0.00 H new ATOM 0 HD21 ASN A 30 12.639 8.462 -2.501 1.00 0.00 H new ATOM 0 HD22 ASN A 30 11.291 7.715 -3.364 1.00 0.00 H new