USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 230 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 Set 1.1: A 2 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 5 THR OG1 : rot 180:sc= 0.0306 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -173:sc=-0.00505 (180deg=-0.149) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -2.48 K(o=-2.5,f=-8.9!) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.0072) USER MOD Single : A 17 SER OG : rot 29:sc= 1.15 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot -13:sc= 0.314! USER MOD Single : A 24 LYS NZ :NH3+ 156:sc= -0.0324 (180deg=-0.257) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.237 0.329 -0.413 1.00 0.00 N ATOM 2 CA GLY A 1 2.117 0.236 -1.563 1.00 0.00 C ATOM 3 C GLY A 1 3.568 0.047 -1.168 1.00 0.00 C ATOM 4 O GLY A 1 4.038 -1.082 -1.026 1.00 0.00 O ATOM 0 H1 GLY A 1 0.257 0.458 -0.736 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.305 -0.544 0.148 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.517 1.140 0.174 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.803 -0.598 -2.191 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.022 1.141 -2.164 1.00 0.00 H new ATOM 8 N TYR A 2 4.281 1.154 -0.992 1.00 0.00 N ATOM 9 CA TYR A 2 5.689 1.104 -0.616 1.00 0.00 C ATOM 10 C TYR A 2 6.156 2.453 -0.077 1.00 0.00 C ATOM 11 O TYR A 2 6.146 3.457 -0.790 1.00 0.00 O ATOM 12 CB TYR A 2 6.545 0.698 -1.816 1.00 0.00 C ATOM 13 CG TYR A 2 7.982 0.392 -1.459 1.00 0.00 C ATOM 14 CD1 TYR A 2 8.292 -0.563 -0.498 1.00 0.00 C ATOM 15 CD2 TYR A 2 9.031 1.059 -2.081 1.00 0.00 C ATOM 16 CE1 TYR A 2 9.603 -0.845 -0.168 1.00 0.00 C ATOM 17 CE2 TYR A 2 10.345 0.783 -1.758 1.00 0.00 C ATOM 18 CZ TYR A 2 10.626 -0.170 -0.801 1.00 0.00 C ATOM 19 OH TYR A 2 11.934 -0.447 -0.475 1.00 0.00 O ATOM 0 H TYR A 2 3.907 2.096 -1.104 1.00 0.00 H new ATOM 0 HA TYR A 2 5.803 0.359 0.171 1.00 0.00 H new ATOM 0 HB2 TYR A 2 6.102 -0.179 -2.288 1.00 0.00 H new ATOM 0 HB3 TYR A 2 6.526 1.500 -2.554 1.00 0.00 H new ATOM 0 HD1 TYR A 2 7.494 -1.094 -0.001 1.00 0.00 H new ATOM 0 HD2 TYR A 2 8.815 1.806 -2.830 1.00 0.00 H new ATOM 0 HE1 TYR A 2 9.826 -1.590 0.582 1.00 0.00 H new ATOM 0 HE2 TYR A 2 11.148 1.310 -2.252 1.00 0.00 H new ATOM 0 HH TYR A 2 12.531 0.114 -1.013 1.00 0.00 H new ATOM 29 N CYS A 3 6.567 2.468 1.186 1.00 0.00 N ATOM 30 CA CYS A 3 7.039 3.691 1.823 1.00 0.00 C ATOM 31 C CYS A 3 8.565 3.735 1.854 1.00 0.00 C ATOM 32 O CYS A 3 9.232 2.909 1.232 1.00 0.00 O ATOM 33 CB CYS A 3 6.487 3.797 3.246 1.00 0.00 C ATOM 34 SG CYS A 3 4.923 2.899 3.504 1.00 0.00 S ATOM 0 H CYS A 3 6.583 1.646 1.789 1.00 0.00 H new ATOM 0 HA CYS A 3 6.680 4.537 1.237 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.233 3.415 3.943 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.334 4.849 3.488 1.00 0.00 H new ATOM 39 N ALA A 4 9.109 4.705 2.582 1.00 0.00 N ATOM 40 CA ALA A 4 10.554 4.855 2.696 1.00 0.00 C ATOM 41 C ALA A 4 11.102 4.029 3.854 1.00 0.00 C ATOM 42 O ALA A 4 10.882 4.353 5.021 1.00 0.00 O ATOM 43 CB ALA A 4 10.920 6.322 2.872 1.00 0.00 C ATOM 0 H ALA A 4 8.571 5.398 3.101 1.00 0.00 H new ATOM 0 HA ALA A 4 11.006 4.487 1.775 1.00 0.00 H new ATOM 0 HB1 ALA A 4 12.002 6.419 2.956 1.00 0.00 H new ATOM 0 HB2 ALA A 4 10.570 6.890 2.010 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.450 6.708 3.776 1.00 0.00 H new ATOM 49 N THR A 5 11.817 2.957 3.524 1.00 0.00 N ATOM 50 CA THR A 5 12.395 2.083 4.537 1.00 0.00 C ATOM 51 C THR A 5 13.732 2.623 5.031 1.00 0.00 C ATOM 52 O THR A 5 14.271 3.580 4.474 1.00 0.00 O ATOM 53 CB THR A 5 12.599 0.655 3.996 1.00 0.00 C ATOM 54 OG1 THR A 5 13.058 0.705 2.641 1.00 0.00 O ATOM 55 CG2 THR A 5 11.304 -0.141 4.069 1.00 0.00 C ATOM 0 H THR A 5 12.009 2.674 2.563 1.00 0.00 H new ATOM 0 HA THR A 5 11.690 2.052 5.368 1.00 0.00 H new ATOM 0 HB THR A 5 13.347 0.159 4.614 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.187 -0.207 2.305 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.472 -1.146 3.682 1.00 0.00 H new ATOM 0 HG22 THR A 5 10.973 -0.202 5.106 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.538 0.354 3.472 1.00 0.00 H new ATOM 63 N LYS A 6 14.265 2.003 6.079 1.00 0.00 N ATOM 64 CA LYS A 6 15.541 2.419 6.647 1.00 0.00 C ATOM 65 C LYS A 6 16.592 2.593 5.556 1.00 0.00 C ATOM 66 O LYS A 6 16.678 1.788 4.629 1.00 0.00 O ATOM 67 CB LYS A 6 16.023 1.394 7.676 1.00 0.00 C ATOM 68 CG LYS A 6 16.664 0.164 7.055 1.00 0.00 C ATOM 69 CD LYS A 6 17.100 -0.833 8.115 1.00 0.00 C ATOM 70 CE LYS A 6 17.979 -1.925 7.526 1.00 0.00 C ATOM 71 NZ LYS A 6 17.311 -2.623 6.392 1.00 0.00 N ATOM 0 H LYS A 6 13.832 1.210 6.552 1.00 0.00 H new ATOM 0 HA LYS A 6 15.394 3.379 7.141 1.00 0.00 H new ATOM 0 HB2 LYS A 6 16.742 1.871 8.342 1.00 0.00 H new ATOM 0 HB3 LYS A 6 15.178 1.082 8.290 1.00 0.00 H new ATOM 0 HG2 LYS A 6 15.957 -0.312 6.375 1.00 0.00 H new ATOM 0 HG3 LYS A 6 17.526 0.464 6.459 1.00 0.00 H new ATOM 0 HD2 LYS A 6 17.644 -0.313 8.903 1.00 0.00 H new ATOM 0 HD3 LYS A 6 16.221 -1.282 8.577 1.00 0.00 H new ATOM 0 HE2 LYS A 6 18.918 -1.490 7.183 1.00 0.00 H new ATOM 0 HE3 LYS A 6 18.228 -2.649 8.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 17.889 -3.435 6.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 16.374 -2.958 6.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 17.203 -1.965 5.594 1.00 0.00 H new ATOM 85 N GLY A 7 17.392 3.649 5.673 1.00 0.00 N ATOM 86 CA GLY A 7 18.428 3.907 4.690 1.00 0.00 C ATOM 87 C GLY A 7 17.906 4.661 3.482 1.00 0.00 C ATOM 88 O GLY A 7 18.678 5.063 2.612 1.00 0.00 O ATOM 0 H GLY A 7 17.341 4.330 6.431 1.00 0.00 H new ATOM 0 HA2 GLY A 7 19.230 4.481 5.154 1.00 0.00 H new ATOM 0 HA3 GLY A 7 18.860 2.961 4.365 1.00 0.00 H new ATOM 92 N ILE A 8 16.592 4.852 3.429 1.00 0.00 N ATOM 93 CA ILE A 8 15.968 5.561 2.318 1.00 0.00 C ATOM 94 C ILE A 8 15.706 7.020 2.677 1.00 0.00 C ATOM 95 O ILE A 8 15.132 7.320 3.724 1.00 0.00 O ATOM 96 CB ILE A 8 14.642 4.900 1.902 1.00 0.00 C ATOM 97 CG1 ILE A 8 14.850 3.406 1.644 1.00 0.00 C ATOM 98 CG2 ILE A 8 14.075 5.582 0.665 1.00 0.00 C ATOM 99 CD1 ILE A 8 15.743 3.116 0.458 1.00 0.00 C ATOM 0 H ILE A 8 15.939 4.526 4.142 1.00 0.00 H new ATOM 0 HA ILE A 8 16.665 5.514 1.481 1.00 0.00 H new ATOM 0 HB ILE A 8 13.926 5.013 2.716 1.00 0.00 H new ATOM 0 HG12 ILE A 8 15.282 2.949 2.534 1.00 0.00 H new ATOM 0 HG13 ILE A 8 13.880 2.935 1.482 1.00 0.00 H new ATOM 0 HG21 ILE A 8 13.137 5.103 0.383 1.00 0.00 H new ATOM 0 HG22 ILE A 8 13.894 6.635 0.881 1.00 0.00 H new ATOM 0 HG23 ILE A 8 14.787 5.497 -0.156 1.00 0.00 H new ATOM 0 HD11 ILE A 8 15.846 2.038 0.335 1.00 0.00 H new ATOM 0 HD12 ILE A 8 15.302 3.544 -0.443 1.00 0.00 H new ATOM 0 HD13 ILE A 8 16.725 3.557 0.626 1.00 0.00 H new ATOM 111 N LYS A 9 16.128 7.924 1.799 1.00 0.00 N ATOM 112 CA LYS A 9 15.937 9.353 2.020 1.00 0.00 C ATOM 113 C LYS A 9 14.466 9.673 2.265 1.00 0.00 C ATOM 114 O LYS A 9 13.586 9.173 1.563 1.00 0.00 O ATOM 115 CB LYS A 9 16.450 10.149 0.818 1.00 0.00 C ATOM 116 CG LYS A 9 17.944 10.004 0.585 1.00 0.00 C ATOM 117 CD LYS A 9 18.718 11.160 1.196 1.00 0.00 C ATOM 118 CE LYS A 9 20.068 11.345 0.521 1.00 0.00 C ATOM 119 NZ LYS A 9 21.184 11.357 1.506 1.00 0.00 N ATOM 0 H LYS A 9 16.605 7.692 0.927 1.00 0.00 H new ATOM 0 HA LYS A 9 16.505 9.638 2.905 1.00 0.00 H new ATOM 0 HB2 LYS A 9 15.918 9.824 -0.076 1.00 0.00 H new ATOM 0 HB3 LYS A 9 16.214 11.203 0.964 1.00 0.00 H new ATOM 0 HG2 LYS A 9 18.291 9.065 1.016 1.00 0.00 H new ATOM 0 HG3 LYS A 9 18.143 9.957 -0.486 1.00 0.00 H new ATOM 0 HD2 LYS A 9 18.136 12.077 1.105 1.00 0.00 H new ATOM 0 HD3 LYS A 9 18.864 10.979 2.261 1.00 0.00 H new ATOM 0 HE2 LYS A 9 20.227 10.542 -0.198 1.00 0.00 H new ATOM 0 HE3 LYS A 9 20.069 12.280 -0.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 22.087 11.485 1.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 21.046 12.139 2.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 21.200 10.455 2.024 1.00 0.00 H new ATOM 133 N CYS A 10 14.205 10.511 3.263 1.00 0.00 N ATOM 134 CA CYS A 10 12.841 10.899 3.600 1.00 0.00 C ATOM 135 C CYS A 10 12.676 12.415 3.538 1.00 0.00 C ATOM 136 O CYS A 10 11.834 12.987 4.228 1.00 0.00 O ATOM 137 CB CYS A 10 12.474 10.392 4.996 1.00 0.00 C ATOM 138 SG CYS A 10 13.283 11.299 6.353 1.00 0.00 S ATOM 0 H CYS A 10 14.921 10.935 3.853 1.00 0.00 H new ATOM 0 HA CYS A 10 12.170 10.447 2.869 1.00 0.00 H new ATOM 0 HB2 CYS A 10 11.393 10.458 5.122 1.00 0.00 H new ATOM 0 HB3 CYS A 10 12.739 9.337 5.069 1.00 0.00 H new ATOM 143 N ASN A 11 13.487 13.059 2.705 1.00 0.00 N ATOM 144 CA ASN A 11 13.432 14.509 2.553 1.00 0.00 C ATOM 145 C ASN A 11 12.036 14.959 2.132 1.00 0.00 C ATOM 146 O ASN A 11 11.650 16.107 2.352 1.00 0.00 O ATOM 147 CB ASN A 11 14.462 14.974 1.522 1.00 0.00 C ATOM 148 CG ASN A 11 15.865 14.505 1.854 1.00 0.00 C ATOM 149 OD1 ASN A 11 16.124 13.305 1.953 1.00 0.00 O ATOM 150 ND2 ASN A 11 16.780 15.452 2.028 1.00 0.00 N ATOM 0 H ASN A 11 14.190 12.600 2.125 1.00 0.00 H new ATOM 0 HA ASN A 11 13.665 14.960 3.518 1.00 0.00 H new ATOM 0 HB2 ASN A 11 14.181 14.601 0.537 1.00 0.00 H new ATOM 0 HB3 ASN A 11 14.450 16.062 1.466 1.00 0.00 H new ATOM 0 HD21 ASN A 11 17.742 15.197 2.253 1.00 0.00 H new ATOM 0 HD22 ASN A 11 16.521 16.434 1.936 1.00 0.00 H new ATOM 157 N ASP A 12 11.284 14.046 1.527 1.00 0.00 N ATOM 158 CA ASP A 12 9.930 14.348 1.077 1.00 0.00 C ATOM 159 C ASP A 12 8.995 13.171 1.340 1.00 0.00 C ATOM 160 O ASP A 12 7.858 13.354 1.776 1.00 0.00 O ATOM 161 CB ASP A 12 9.930 14.692 -0.413 1.00 0.00 C ATOM 162 CG ASP A 12 10.916 13.853 -1.201 1.00 0.00 C ATOM 163 OD1 ASP A 12 12.131 14.129 -1.116 1.00 0.00 O ATOM 164 OD2 ASP A 12 10.473 12.920 -1.903 1.00 0.00 O ATOM 0 H ASP A 12 11.589 13.091 1.337 1.00 0.00 H new ATOM 0 HA ASP A 12 9.569 15.208 1.641 1.00 0.00 H new ATOM 0 HB2 ASP A 12 8.928 14.545 -0.817 1.00 0.00 H new ATOM 0 HB3 ASP A 12 10.173 15.747 -0.539 1.00 0.00 H new ATOM 169 N ILE A 13 9.482 11.964 1.072 1.00 0.00 N ATOM 170 CA ILE A 13 8.690 10.758 1.279 1.00 0.00 C ATOM 171 C ILE A 13 8.714 10.329 2.742 1.00 0.00 C ATOM 172 O ILE A 13 9.729 10.471 3.425 1.00 0.00 O ATOM 173 CB ILE A 13 9.196 9.595 0.406 1.00 0.00 C ATOM 174 CG1 ILE A 13 8.211 8.425 0.455 1.00 0.00 C ATOM 175 CG2 ILE A 13 10.577 9.150 0.865 1.00 0.00 C ATOM 176 CD1 ILE A 13 6.860 8.748 -0.143 1.00 0.00 C ATOM 0 H ILE A 13 10.421 11.795 0.711 1.00 0.00 H new ATOM 0 HA ILE A 13 7.667 10.999 0.990 1.00 0.00 H new ATOM 0 HB ILE A 13 9.270 9.940 -0.625 1.00 0.00 H new ATOM 0 HG12 ILE A 13 8.641 7.576 -0.076 1.00 0.00 H new ATOM 0 HG13 ILE A 13 8.076 8.117 1.492 1.00 0.00 H new ATOM 0 HG21 ILE A 13 10.921 8.327 0.238 1.00 0.00 H new ATOM 0 HG22 ILE A 13 11.274 9.984 0.784 1.00 0.00 H new ATOM 0 HG23 ILE A 13 10.527 8.819 1.902 1.00 0.00 H new ATOM 0 HD11 ILE A 13 6.213 7.873 -0.074 1.00 0.00 H new ATOM 0 HD12 ILE A 13 6.409 9.577 0.403 1.00 0.00 H new ATOM 0 HD13 ILE A 13 6.983 9.027 -1.190 1.00 0.00 H new ATOM 188 N HIS A 14 7.590 9.802 3.218 1.00 0.00 N ATOM 189 CA HIS A 14 7.483 9.350 4.600 1.00 0.00 C ATOM 190 C HIS A 14 7.757 7.852 4.704 1.00 0.00 C ATOM 191 O HIS A 14 7.641 7.119 3.721 1.00 0.00 O ATOM 192 CB HIS A 14 6.095 9.666 5.157 1.00 0.00 C ATOM 193 CG HIS A 14 6.083 9.911 6.634 1.00 0.00 C ATOM 194 ND1 HIS A 14 5.501 9.046 7.536 1.00 0.00 N ATOM 195 CD2 HIS A 14 6.589 10.931 7.367 1.00 0.00 C ATOM 196 CE1 HIS A 14 5.648 9.524 8.759 1.00 0.00 C ATOM 197 NE2 HIS A 14 6.305 10.667 8.684 1.00 0.00 N ATOM 0 H HIS A 14 6.741 9.678 2.667 1.00 0.00 H new ATOM 0 HA HIS A 14 8.231 9.881 5.189 1.00 0.00 H new ATOM 0 HB2 HIS A 14 5.700 10.545 4.648 1.00 0.00 H new ATOM 0 HB3 HIS A 14 5.424 8.838 4.929 1.00 0.00 H new ATOM 0 HD2 HIS A 14 7.118 11.792 6.986 1.00 0.00 H new ATOM 0 HE1 HIS A 14 5.291 9.059 9.666 1.00 0.00 H new ATOM 0 HE2 HIS A 14 6.560 11.258 9.476 1.00 0.00 H new ATOM 205 N CYS A 15 8.121 7.404 5.901 1.00 0.00 N ATOM 206 CA CYS A 15 8.412 5.994 6.134 1.00 0.00 C ATOM 207 C CYS A 15 7.154 5.242 6.559 1.00 0.00 C ATOM 208 O CYS A 15 6.226 5.827 7.118 1.00 0.00 O ATOM 209 CB CYS A 15 9.494 5.846 7.206 1.00 0.00 C ATOM 210 SG CYS A 15 10.735 7.181 7.199 1.00 0.00 S ATOM 0 H CYS A 15 8.222 7.997 6.725 1.00 0.00 H new ATOM 0 HA CYS A 15 8.773 5.564 5.200 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.018 5.812 8.186 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.002 4.892 7.065 1.00 0.00 H new ATOM 215 N CYS A 16 7.131 3.941 6.290 1.00 0.00 N ATOM 216 CA CYS A 16 5.989 3.107 6.644 1.00 0.00 C ATOM 217 C CYS A 16 5.780 3.082 8.155 1.00 0.00 C ATOM 218 O CYS A 16 6.721 3.268 8.925 1.00 0.00 O ATOM 219 CB CYS A 16 6.190 1.682 6.122 1.00 0.00 C ATOM 220 SG CYS A 16 5.459 1.381 4.481 1.00 0.00 S ATOM 0 H CYS A 16 7.891 3.441 5.828 1.00 0.00 H new ATOM 0 HA CYS A 16 5.101 3.535 6.180 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.258 1.471 6.076 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.757 0.981 6.835 1.00 0.00 H new ATOM 225 N SER A 17 4.539 2.852 8.571 1.00 0.00 N ATOM 226 CA SER A 17 4.204 2.807 9.990 1.00 0.00 C ATOM 227 C SER A 17 5.145 1.868 10.740 1.00 0.00 C ATOM 228 O SER A 17 5.059 0.648 10.605 1.00 0.00 O ATOM 229 CB SER A 17 2.755 2.354 10.180 1.00 0.00 C ATOM 230 OG SER A 17 2.584 1.008 9.773 1.00 0.00 O ATOM 0 H SER A 17 3.749 2.694 7.946 1.00 0.00 H new ATOM 0 HA SER A 17 4.319 3.811 10.398 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.472 2.459 11.227 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.091 2.998 9.604 1.00 0.00 H new ATOM 0 HG SER A 17 3.426 0.521 9.891 1.00 0.00 H new ATOM 236 N GLY A 18 6.043 2.447 11.531 1.00 0.00 N ATOM 237 CA GLY A 18 6.987 1.649 12.291 1.00 0.00 C ATOM 238 C GLY A 18 8.399 2.193 12.214 1.00 0.00 C ATOM 239 O GLY A 18 9.265 1.807 13.001 1.00 0.00 O ATOM 0 H GLY A 18 6.134 3.455 11.659 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.671 1.613 13.334 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.975 0.625 11.919 1.00 0.00 H new ATOM 243 N LEU A 19 8.635 3.090 11.264 1.00 0.00 N ATOM 244 CA LEU A 19 9.954 3.688 11.086 1.00 0.00 C ATOM 245 C LEU A 19 9.918 5.184 11.379 1.00 0.00 C ATOM 246 O LEU A 19 8.860 5.812 11.334 1.00 0.00 O ATOM 247 CB LEU A 19 10.457 3.447 9.661 1.00 0.00 C ATOM 248 CG LEU A 19 10.793 1.999 9.304 1.00 0.00 C ATOM 249 CD1 LEU A 19 11.043 1.863 7.810 1.00 0.00 C ATOM 250 CD2 LEU A 19 12.002 1.521 10.095 1.00 0.00 C ATOM 0 H LEU A 19 7.930 3.420 10.604 1.00 0.00 H new ATOM 0 HA LEU A 19 10.638 3.215 11.791 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.699 3.806 8.964 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.348 4.055 9.504 1.00 0.00 H new ATOM 0 HG LEU A 19 9.941 1.372 9.568 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.281 0.826 7.574 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.150 2.164 7.263 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.878 2.501 7.521 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.226 0.488 9.828 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.861 2.151 9.863 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.786 1.581 11.162 1.00 0.00 H new ATOM 262 N LYS A 20 11.082 5.751 11.678 1.00 0.00 N ATOM 263 CA LYS A 20 11.186 7.175 11.975 1.00 0.00 C ATOM 264 C LYS A 20 11.984 7.899 10.895 1.00 0.00 C ATOM 265 O LYS A 20 13.053 7.443 10.487 1.00 0.00 O ATOM 266 CB LYS A 20 11.847 7.385 13.339 1.00 0.00 C ATOM 267 CG LYS A 20 10.963 6.990 14.510 1.00 0.00 C ATOM 268 CD LYS A 20 10.363 8.208 15.192 1.00 0.00 C ATOM 269 CE LYS A 20 11.057 8.505 16.512 1.00 0.00 C ATOM 270 NZ LYS A 20 10.170 8.239 17.678 1.00 0.00 N ATOM 0 H LYS A 20 11.967 5.246 11.721 1.00 0.00 H new ATOM 0 HA LYS A 20 10.179 7.591 11.998 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.770 6.806 13.379 1.00 0.00 H new ATOM 0 HB3 LYS A 20 12.124 8.434 13.441 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.163 6.338 14.159 1.00 0.00 H new ATOM 0 HG3 LYS A 20 11.547 6.419 15.232 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.446 9.073 14.534 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.300 8.041 15.368 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.957 7.896 16.594 1.00 0.00 H new ATOM 0 HE3 LYS A 20 11.375 9.547 16.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.680 8.454 18.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.323 8.839 17.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.887 7.238 17.677 1.00 0.00 H new ATOM 284 N CYS A 21 11.460 9.031 10.437 1.00 0.00 N ATOM 285 CA CYS A 21 12.123 9.820 9.406 1.00 0.00 C ATOM 286 C CYS A 21 13.111 10.804 10.026 1.00 0.00 C ATOM 287 O CYS A 21 12.729 11.891 10.461 1.00 0.00 O ATOM 288 CB CYS A 21 11.090 10.575 8.569 1.00 0.00 C ATOM 289 SG CYS A 21 11.799 11.878 7.510 1.00 0.00 S ATOM 0 H CYS A 21 10.577 9.423 10.764 1.00 0.00 H new ATOM 0 HA CYS A 21 12.675 9.138 8.759 1.00 0.00 H new ATOM 0 HB2 CYS A 21 10.556 9.862 7.941 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.355 11.024 9.237 1.00 0.00 H new ATOM 294 N ASP A 22 14.381 10.417 10.061 1.00 0.00 N ATOM 295 CA ASP A 22 15.424 11.265 10.625 1.00 0.00 C ATOM 296 C ASP A 22 15.552 12.566 9.838 1.00 0.00 C ATOM 297 O ASP A 22 16.105 12.586 8.739 1.00 0.00 O ATOM 298 CB ASP A 22 16.763 10.526 10.634 1.00 0.00 C ATOM 299 CG ASP A 22 17.667 10.979 11.764 1.00 0.00 C ATOM 300 OD1 ASP A 22 17.377 12.031 12.371 1.00 0.00 O ATOM 301 OD2 ASP A 22 18.664 10.281 12.041 1.00 0.00 O ATOM 0 H ASP A 22 14.713 9.521 9.705 1.00 0.00 H new ATOM 0 HA ASP A 22 15.145 11.508 11.650 1.00 0.00 H new ATOM 0 HB2 ASP A 22 16.583 9.455 10.724 1.00 0.00 H new ATOM 0 HB3 ASP A 22 17.269 10.685 9.682 1.00 0.00 H new ATOM 306 N SER A 23 15.035 13.650 10.408 1.00 0.00 N ATOM 307 CA SER A 23 15.087 14.954 9.758 1.00 0.00 C ATOM 308 C SER A 23 16.503 15.522 9.792 1.00 0.00 C ATOM 309 O SER A 23 16.812 16.492 9.099 1.00 0.00 O ATOM 310 CB SER A 23 14.120 15.925 10.438 1.00 0.00 C ATOM 311 OG SER A 23 14.342 17.255 10.002 1.00 0.00 O ATOM 0 H SER A 23 14.575 13.651 11.319 1.00 0.00 H new ATOM 0 HA SER A 23 14.790 14.826 8.717 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.093 15.634 10.218 1.00 0.00 H new ATOM 0 HB3 SER A 23 14.243 15.868 11.520 1.00 0.00 H new ATOM 0 HG SER A 23 15.195 17.304 9.522 1.00 0.00 H new ATOM 317 N LYS A 24 17.360 14.910 10.603 1.00 0.00 N ATOM 318 CA LYS A 24 18.743 15.352 10.728 1.00 0.00 C ATOM 319 C LYS A 24 19.611 14.741 9.632 1.00 0.00 C ATOM 320 O LYS A 24 20.453 15.419 9.044 1.00 0.00 O ATOM 321 CB LYS A 24 19.299 14.974 12.103 1.00 0.00 C ATOM 322 CG LYS A 24 18.478 15.516 13.260 1.00 0.00 C ATOM 323 CD LYS A 24 19.366 16.010 14.390 1.00 0.00 C ATOM 324 CE LYS A 24 19.377 17.529 14.467 1.00 0.00 C ATOM 325 NZ LYS A 24 18.045 18.074 14.852 1.00 0.00 N ATOM 0 H LYS A 24 17.120 14.106 11.183 1.00 0.00 H new ATOM 0 HA LYS A 24 18.762 16.437 10.620 1.00 0.00 H new ATOM 0 HB2 LYS A 24 19.347 13.888 12.180 1.00 0.00 H new ATOM 0 HB3 LYS A 24 20.320 15.345 12.187 1.00 0.00 H new ATOM 0 HG2 LYS A 24 17.847 16.332 12.909 1.00 0.00 H new ATOM 0 HG3 LYS A 24 17.813 14.737 13.632 1.00 0.00 H new ATOM 0 HD2 LYS A 24 19.015 15.599 15.336 1.00 0.00 H new ATOM 0 HD3 LYS A 24 20.382 15.645 14.242 1.00 0.00 H new ATOM 0 HE2 LYS A 24 20.125 17.851 15.192 1.00 0.00 H new ATOM 0 HE3 LYS A 24 19.672 17.940 13.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 18.165 19.013 15.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 17.445 18.155 14.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 17.593 17.435 15.537 1.00 0.00 H new ATOM 339 N ARG A 25 19.398 13.457 9.362 1.00 0.00 N ATOM 340 CA ARG A 25 20.161 12.756 8.336 1.00 0.00 C ATOM 341 C ARG A 25 19.347 12.618 7.053 1.00 0.00 C ATOM 342 O ARG A 25 19.802 12.019 6.078 1.00 0.00 O ATOM 343 CB ARG A 25 20.579 11.372 8.838 1.00 0.00 C ATOM 344 CG ARG A 25 21.573 11.416 9.987 1.00 0.00 C ATOM 345 CD ARG A 25 22.007 10.019 10.402 1.00 0.00 C ATOM 346 NE ARG A 25 22.171 9.904 11.849 1.00 0.00 N ATOM 347 CZ ARG A 25 23.257 10.307 12.499 1.00 0.00 C ATOM 348 NH1 ARG A 25 24.269 10.849 11.835 1.00 0.00 N ATOM 349 NH2 ARG A 25 23.332 10.168 13.817 1.00 0.00 N ATOM 0 H ARG A 25 18.704 12.882 9.839 1.00 0.00 H new ATOM 0 HA ARG A 25 21.054 13.342 8.119 1.00 0.00 H new ATOM 0 HB2 ARG A 25 19.691 10.827 9.158 1.00 0.00 H new ATOM 0 HB3 ARG A 25 21.016 10.812 8.012 1.00 0.00 H new ATOM 0 HG2 ARG A 25 22.447 11.997 9.692 1.00 0.00 H new ATOM 0 HG3 ARG A 25 21.124 11.927 10.839 1.00 0.00 H new ATOM 0 HD2 ARG A 25 21.268 9.294 10.062 1.00 0.00 H new ATOM 0 HD3 ARG A 25 22.947 9.770 9.910 1.00 0.00 H new ATOM 0 HE ARG A 25 21.410 9.492 12.389 1.00 0.00 H new ATOM 0 HH11 ARG A 25 24.215 10.957 10.822 1.00 0.00 H new ATOM 0 HH12 ARG A 25 25.102 11.157 12.337 1.00 0.00 H new ATOM 0 HH21 ARG A 25 22.556 9.752 14.331 1.00 0.00 H new ATOM 0 HH22 ARG A 25 24.166 10.478 14.316 1.00 0.00 H new ATOM 363 N LYS A 26 18.142 13.177 7.060 1.00 0.00 N ATOM 364 CA LYS A 26 17.264 13.118 5.897 1.00 0.00 C ATOM 365 C LYS A 26 17.075 11.678 5.429 1.00 0.00 C ATOM 366 O LYS A 26 17.052 11.402 4.230 1.00 0.00 O ATOM 367 CB LYS A 26 17.836 13.964 4.757 1.00 0.00 C ATOM 368 CG LYS A 26 18.084 15.413 5.141 1.00 0.00 C ATOM 369 CD LYS A 26 19.539 15.803 4.937 1.00 0.00 C ATOM 370 CE LYS A 26 19.837 17.172 5.529 1.00 0.00 C ATOM 371 NZ LYS A 26 19.949 18.219 4.475 1.00 0.00 N ATOM 0 H LYS A 26 17.751 13.676 7.859 1.00 0.00 H new ATOM 0 HA LYS A 26 16.292 13.518 6.187 1.00 0.00 H new ATOM 0 HB2 LYS A 26 18.773 13.520 4.421 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.148 13.933 3.912 1.00 0.00 H new ATOM 0 HG2 LYS A 26 17.445 16.063 4.544 1.00 0.00 H new ATOM 0 HG3 LYS A 26 17.808 15.566 6.184 1.00 0.00 H new ATOM 0 HD2 LYS A 26 20.185 15.057 5.400 1.00 0.00 H new ATOM 0 HD3 LYS A 26 19.770 15.808 3.872 1.00 0.00 H new ATOM 0 HE2 LYS A 26 19.048 17.445 6.229 1.00 0.00 H new ATOM 0 HE3 LYS A 26 20.766 17.128 6.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 20.152 19.138 4.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 20.719 17.972 3.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 19.054 18.279 3.949 1.00 0.00 H new ATOM 385 N VAL A 27 16.939 10.764 6.385 1.00 0.00 N ATOM 386 CA VAL A 27 16.750 9.353 6.070 1.00 0.00 C ATOM 387 C VAL A 27 15.964 8.646 7.169 1.00 0.00 C ATOM 388 O VAL A 27 15.909 9.113 8.307 1.00 0.00 O ATOM 389 CB VAL A 27 18.099 8.635 5.876 1.00 0.00 C ATOM 390 CG1 VAL A 27 18.762 9.085 4.583 1.00 0.00 C ATOM 391 CG2 VAL A 27 19.011 8.884 7.068 1.00 0.00 C ATOM 0 H VAL A 27 16.956 10.975 7.383 1.00 0.00 H new ATOM 0 HA VAL A 27 16.187 9.309 5.138 1.00 0.00 H new ATOM 0 HB VAL A 27 17.914 7.563 5.807 1.00 0.00 H new ATOM 0 HG11 VAL A 27 19.714 8.567 4.463 1.00 0.00 H new ATOM 0 HG12 VAL A 27 18.112 8.850 3.740 1.00 0.00 H new ATOM 0 HG13 VAL A 27 18.936 10.160 4.618 1.00 0.00 H new ATOM 0 HG21 VAL A 27 19.960 8.369 6.914 1.00 0.00 H new ATOM 0 HG22 VAL A 27 19.191 9.954 7.171 1.00 0.00 H new ATOM 0 HG23 VAL A 27 18.537 8.507 7.974 1.00 0.00 H new ATOM 401 N CYS A 28 15.357 7.516 6.822 1.00 0.00 N ATOM 402 CA CYS A 28 14.573 6.743 7.777 1.00 0.00 C ATOM 403 C CYS A 28 15.478 5.869 8.641 1.00 0.00 C ATOM 404 O CYS A 28 16.489 5.348 8.171 1.00 0.00 O ATOM 405 CB CYS A 28 13.552 5.871 7.045 1.00 0.00 C ATOM 406 SG CYS A 28 12.333 6.813 6.071 1.00 0.00 S ATOM 0 H CYS A 28 15.393 7.115 5.885 1.00 0.00 H new ATOM 0 HA CYS A 28 14.044 7.442 8.425 1.00 0.00 H new ATOM 0 HB2 CYS A 28 14.082 5.188 6.381 1.00 0.00 H new ATOM 0 HB3 CYS A 28 13.023 5.259 7.775 1.00 0.00 H new ATOM 411 N VAL A 29 15.106 5.713 9.908 1.00 0.00 N ATOM 412 CA VAL A 29 15.882 4.901 10.838 1.00 0.00 C ATOM 413 C VAL A 29 14.972 4.049 11.715 1.00 0.00 C ATOM 414 O VAL A 29 13.758 4.251 11.751 1.00 0.00 O ATOM 415 CB VAL A 29 16.772 5.777 11.739 1.00 0.00 C ATOM 416 CG1 VAL A 29 17.854 6.463 10.918 1.00 0.00 C ATOM 417 CG2 VAL A 29 15.930 6.799 12.488 1.00 0.00 C ATOM 0 H VAL A 29 14.272 6.138 10.314 1.00 0.00 H new ATOM 0 HA VAL A 29 16.516 4.249 10.237 1.00 0.00 H new ATOM 0 HB VAL A 29 17.260 5.135 12.472 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.473 7.077 11.572 1.00 0.00 H new ATOM 0 HG12 VAL A 29 18.475 5.710 10.433 1.00 0.00 H new ATOM 0 HG13 VAL A 29 17.390 7.094 10.160 1.00 0.00 H new ATOM 0 HG21 VAL A 29 16.575 7.409 13.120 1.00 0.00 H new ATOM 0 HG22 VAL A 29 15.413 7.438 11.773 1.00 0.00 H new ATOM 0 HG23 VAL A 29 15.198 6.283 13.109 1.00 0.00 H new ATOM 427 N LYS A 30 15.566 3.094 12.422 1.00 0.00 N ATOM 428 CA LYS A 30 14.811 2.210 13.302 1.00 0.00 C ATOM 429 C LYS A 30 13.931 3.013 14.255 1.00 0.00 C ATOM 430 O LYS A 30 14.357 4.031 14.799 1.00 0.00 O ATOM 431 CB LYS A 30 15.762 1.316 14.100 1.00 0.00 C ATOM 432 CG LYS A 30 15.062 0.185 14.834 1.00 0.00 C ATOM 433 CD LYS A 30 15.446 0.153 16.304 1.00 0.00 C ATOM 434 CE LYS A 30 14.358 -0.491 17.150 1.00 0.00 C ATOM 435 NZ LYS A 30 14.846 -0.833 18.515 1.00 0.00 N ATOM 0 H LYS A 30 16.569 2.912 12.403 1.00 0.00 H new ATOM 0 HA LYS A 30 14.169 1.584 12.682 1.00 0.00 H new ATOM 0 HB2 LYS A 30 16.504 0.894 13.423 1.00 0.00 H new ATOM 0 HB3 LYS A 30 16.302 1.928 14.823 1.00 0.00 H new ATOM 0 HG2 LYS A 30 13.982 0.303 14.741 1.00 0.00 H new ATOM 0 HG3 LYS A 30 15.320 -0.766 14.369 1.00 0.00 H new ATOM 0 HD2 LYS A 30 16.378 -0.399 16.426 1.00 0.00 H new ATOM 0 HD3 LYS A 30 15.629 1.168 16.656 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.509 0.188 17.227 1.00 0.00 H new ATOM 0 HE3 LYS A 30 14.000 -1.394 16.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 14.075 -1.270 19.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 15.640 -1.501 18.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 15.164 0.032 18.997 1.00 0.00 H new ATOM 449 N GLY A 31 12.702 2.546 14.454 1.00 0.00 N ATOM 450 CA GLY A 31 11.783 3.233 15.343 1.00 0.00 C ATOM 451 C GLY A 31 11.837 2.697 16.760 1.00 0.00 C ATOM 452 O GLY A 31 11.803 3.463 17.722 1.00 0.00 O ATOM 0 H GLY A 31 12.327 1.705 14.016 1.00 0.00 H new ATOM 0 HA2 GLY A 31 12.018 4.297 15.351 1.00 0.00 H new ATOM 0 HA3 GLY A 31 10.768 3.134 14.959 1.00 0.00 H new TER 456 GLY A 31