USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 202 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 Single : A 5 THR OG1 : rot 180:sc= 0.031 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.107 X(o=-0.11,f=-0.11) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.0042) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot -10:sc= 0.134! USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N CYS A 3 6.630 2.137 1.188 1.00 0.00 N ATOM 30 CA CYS A 3 7.102 3.382 1.782 1.00 0.00 C ATOM 31 C CYS A 3 8.627 3.435 1.794 1.00 0.00 C ATOM 32 O CYS A 3 9.293 2.571 1.224 1.00 0.00 O ATOM 33 CB CYS A 3 6.564 3.528 3.207 1.00 0.00 C ATOM 34 SG CYS A 3 5.008 2.632 3.509 1.00 0.00 S ATOM 0 HA CYS A 3 6.732 4.208 1.175 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.319 3.170 3.907 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.409 4.586 3.419 1.00 0.00 H new ATOM 39 N ALA A 4 9.173 4.454 2.449 1.00 0.00 N ATOM 40 CA ALA A 4 10.619 4.618 2.539 1.00 0.00 C ATOM 41 C ALA A 4 11.185 3.858 3.733 1.00 0.00 C ATOM 42 O ALA A 4 10.969 4.237 4.884 1.00 0.00 O ATOM 43 CB ALA A 4 10.978 6.094 2.632 1.00 0.00 C ATOM 0 H ALA A 4 8.636 5.179 2.925 1.00 0.00 H new ATOM 0 HA ALA A 4 11.063 4.203 1.634 1.00 0.00 H new ATOM 0 HB1 ALA A 4 12.061 6.202 2.699 1.00 0.00 H new ATOM 0 HB2 ALA A 4 10.616 6.613 1.745 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.515 6.526 3.519 1.00 0.00 H new ATOM 49 N THR A 5 11.912 2.780 3.452 1.00 0.00 N ATOM 50 CA THR A 5 12.507 1.965 4.503 1.00 0.00 C ATOM 51 C THR A 5 13.838 2.548 4.963 1.00 0.00 C ATOM 52 O THR A 5 14.331 3.523 4.395 1.00 0.00 O ATOM 53 CB THR A 5 12.731 0.516 4.031 1.00 0.00 C ATOM 54 OG1 THR A 5 13.172 0.506 2.668 1.00 0.00 O ATOM 55 CG2 THR A 5 11.453 -0.299 4.161 1.00 0.00 C ATOM 0 H THR A 5 12.102 2.452 2.505 1.00 0.00 H new ATOM 0 HA THR A 5 11.806 1.964 5.337 1.00 0.00 H new ATOM 0 HB THR A 5 13.497 0.066 4.663 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.314 -0.419 2.377 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.636 -1.319 3.822 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.136 -0.315 5.204 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.670 0.152 3.551 1.00 0.00 H new ATOM 63 N LYS A 6 14.417 1.946 5.997 1.00 0.00 N ATOM 64 CA LYS A 6 15.693 2.404 6.534 1.00 0.00 C ATOM 65 C LYS A 6 16.705 2.628 5.415 1.00 0.00 C ATOM 66 O LYS A 6 16.812 1.823 4.491 1.00 0.00 O ATOM 67 CB LYS A 6 16.243 1.386 7.536 1.00 0.00 C ATOM 68 CG LYS A 6 16.929 0.199 6.883 1.00 0.00 C ATOM 69 CD LYS A 6 17.418 -0.800 7.918 1.00 0.00 C ATOM 70 CE LYS A 6 17.598 -2.185 7.315 1.00 0.00 C ATOM 71 NZ LYS A 6 16.582 -3.148 7.824 1.00 0.00 N ATOM 0 H LYS A 6 14.022 1.139 6.480 1.00 0.00 H new ATOM 0 HA LYS A 6 15.525 3.353 7.044 1.00 0.00 H new ATOM 0 HB2 LYS A 6 16.951 1.886 8.197 1.00 0.00 H new ATOM 0 HB3 LYS A 6 15.425 1.024 8.160 1.00 0.00 H new ATOM 0 HG2 LYS A 6 16.236 -0.293 6.200 1.00 0.00 H new ATOM 0 HG3 LYS A 6 17.772 0.548 6.286 1.00 0.00 H new ATOM 0 HD2 LYS A 6 18.365 -0.458 8.336 1.00 0.00 H new ATOM 0 HD3 LYS A 6 16.706 -0.850 8.741 1.00 0.00 H new ATOM 0 HE2 LYS A 6 17.525 -2.121 6.229 1.00 0.00 H new ATOM 0 HE3 LYS A 6 18.597 -2.555 7.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 16.739 -4.080 7.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 16.668 -3.229 8.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 15.629 -2.808 7.581 1.00 0.00 H new ATOM 85 N GLY A 7 17.447 3.728 5.505 1.00 0.00 N ATOM 86 CA GLY A 7 18.441 4.037 4.495 1.00 0.00 C ATOM 87 C GLY A 7 17.880 4.884 3.369 1.00 0.00 C ATOM 88 O GLY A 7 18.632 5.494 2.609 1.00 0.00 O ATOM 0 H GLY A 7 17.377 4.410 6.260 1.00 0.00 H new ATOM 0 HA2 GLY A 7 19.275 4.562 4.960 1.00 0.00 H new ATOM 0 HA3 GLY A 7 18.838 3.109 4.084 1.00 0.00 H new ATOM 92 N ILE A 8 16.557 4.920 3.262 1.00 0.00 N ATOM 93 CA ILE A 8 15.896 5.698 2.220 1.00 0.00 C ATOM 94 C ILE A 8 15.624 7.123 2.688 1.00 0.00 C ATOM 95 O ILE A 8 15.085 7.340 3.774 1.00 0.00 O ATOM 96 CB ILE A 8 14.568 5.048 1.790 1.00 0.00 C ATOM 97 CG1 ILE A 8 14.779 3.565 1.475 1.00 0.00 C ATOM 98 CG2 ILE A 8 13.990 5.774 0.584 1.00 0.00 C ATOM 99 CD1 ILE A 8 15.673 3.323 0.279 1.00 0.00 C ATOM 0 H ILE A 8 15.921 4.420 3.883 1.00 0.00 H new ATOM 0 HA ILE A 8 16.573 5.722 1.366 1.00 0.00 H new ATOM 0 HB ILE A 8 13.858 5.128 2.613 1.00 0.00 H new ATOM 0 HG12 ILE A 8 15.212 3.075 2.347 1.00 0.00 H new ATOM 0 HG13 ILE A 8 13.810 3.099 1.295 1.00 0.00 H new ATOM 0 HG21 ILE A 8 13.051 5.303 0.291 1.00 0.00 H new ATOM 0 HG22 ILE A 8 13.808 6.818 0.840 1.00 0.00 H new ATOM 0 HG23 ILE A 8 14.696 5.722 -0.245 1.00 0.00 H new ATOM 0 HD11 ILE A 8 15.778 2.251 0.114 1.00 0.00 H new ATOM 0 HD12 ILE A 8 15.232 3.784 -0.604 1.00 0.00 H new ATOM 0 HD13 ILE A 8 16.654 3.760 0.464 1.00 0.00 H new ATOM 111 N LYS A 9 15.998 8.093 1.861 1.00 0.00 N ATOM 112 CA LYS A 9 15.791 9.499 2.187 1.00 0.00 C ATOM 113 C LYS A 9 14.343 9.758 2.590 1.00 0.00 C ATOM 114 O LYS A 9 13.415 9.209 1.996 1.00 0.00 O ATOM 115 CB LYS A 9 16.164 10.381 0.992 1.00 0.00 C ATOM 116 CG LYS A 9 17.565 10.128 0.463 1.00 0.00 C ATOM 117 CD LYS A 9 18.476 11.319 0.705 1.00 0.00 C ATOM 118 CE LYS A 9 18.467 12.277 -0.476 1.00 0.00 C ATOM 119 NZ LYS A 9 19.497 11.918 -1.490 1.00 0.00 N ATOM 0 H LYS A 9 16.446 7.931 0.959 1.00 0.00 H new ATOM 0 HA LYS A 9 16.434 9.748 3.031 1.00 0.00 H new ATOM 0 HB2 LYS A 9 15.446 10.213 0.189 1.00 0.00 H new ATOM 0 HB3 LYS A 9 16.078 11.428 1.283 1.00 0.00 H new ATOM 0 HG2 LYS A 9 17.983 9.245 0.946 1.00 0.00 H new ATOM 0 HG3 LYS A 9 17.519 9.915 -0.605 1.00 0.00 H new ATOM 0 HD2 LYS A 9 18.157 11.846 1.604 1.00 0.00 H new ATOM 0 HD3 LYS A 9 19.493 10.970 0.884 1.00 0.00 H new ATOM 0 HE2 LYS A 9 17.481 12.270 -0.942 1.00 0.00 H new ATOM 0 HE3 LYS A 9 18.645 13.292 -0.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 19.458 12.595 -2.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 20.440 11.949 -1.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 19.313 10.959 -1.848 1.00 0.00 H new ATOM 133 N CYS A 10 14.157 10.597 3.603 1.00 0.00 N ATOM 134 CA CYS A 10 12.822 10.930 4.086 1.00 0.00 C ATOM 135 C CYS A 10 12.573 12.433 4.004 1.00 0.00 C ATOM 136 O CYS A 10 11.627 12.949 4.597 1.00 0.00 O ATOM 137 CB CYS A 10 12.644 10.450 5.527 1.00 0.00 C ATOM 138 SG CYS A 10 13.317 11.590 6.779 1.00 0.00 S ATOM 0 H CYS A 10 14.914 11.059 4.106 1.00 0.00 H new ATOM 0 HA CYS A 10 12.096 10.424 3.450 1.00 0.00 H new ATOM 0 HB2 CYS A 10 11.582 10.301 5.720 1.00 0.00 H new ATOM 0 HB3 CYS A 10 13.127 9.479 5.638 1.00 0.00 H new ATOM 143 N ASN A 11 13.429 13.130 3.264 1.00 0.00 N ATOM 144 CA ASN A 11 13.302 14.574 3.104 1.00 0.00 C ATOM 145 C ASN A 11 11.970 14.934 2.453 1.00 0.00 C ATOM 146 O ASN A 11 11.507 16.071 2.551 1.00 0.00 O ATOM 147 CB ASN A 11 14.458 15.118 2.262 1.00 0.00 C ATOM 148 CG ASN A 11 14.269 16.577 1.895 1.00 0.00 C ATOM 149 OD1 ASN A 11 14.208 16.930 0.717 1.00 0.00 O ATOM 150 ND2 ASN A 11 14.176 17.434 2.905 1.00 0.00 N ATOM 0 H ASN A 11 14.218 12.718 2.766 1.00 0.00 H new ATOM 0 HA ASN A 11 13.337 15.029 4.094 1.00 0.00 H new ATOM 0 HB2 ASN A 11 15.391 15.003 2.813 1.00 0.00 H new ATOM 0 HB3 ASN A 11 14.551 14.526 1.351 1.00 0.00 H new ATOM 0 HD21 ASN A 11 14.049 18.429 2.720 1.00 0.00 H new ATOM 0 HD22 ASN A 11 14.232 17.097 3.866 1.00 0.00 H new ATOM 157 N ASP A 12 11.360 13.959 1.788 1.00 0.00 N ATOM 158 CA ASP A 12 10.080 14.173 1.122 1.00 0.00 C ATOM 159 C ASP A 12 9.146 12.988 1.348 1.00 0.00 C ATOM 160 O ASP A 12 8.024 13.153 1.828 1.00 0.00 O ATOM 161 CB ASP A 12 10.292 14.392 -0.377 1.00 0.00 C ATOM 162 CG ASP A 12 11.408 13.532 -0.936 1.00 0.00 C ATOM 163 OD1 ASP A 12 11.111 12.428 -1.440 1.00 0.00 O ATOM 164 OD2 ASP A 12 12.578 13.963 -0.871 1.00 0.00 O ATOM 0 H ASP A 12 11.731 13.013 1.696 1.00 0.00 H new ATOM 0 HA ASP A 12 9.619 15.063 1.550 1.00 0.00 H new ATOM 0 HB2 ASP A 12 9.366 14.171 -0.908 1.00 0.00 H new ATOM 0 HB3 ASP A 12 10.521 15.442 -0.559 1.00 0.00 H new ATOM 169 N ILE A 13 9.616 11.795 0.999 1.00 0.00 N ATOM 170 CA ILE A 13 8.822 10.584 1.164 1.00 0.00 C ATOM 171 C ILE A 13 8.760 10.163 2.629 1.00 0.00 C ATOM 172 O ILE A 13 9.722 10.335 3.377 1.00 0.00 O ATOM 173 CB ILE A 13 9.391 9.420 0.331 1.00 0.00 C ATOM 174 CG1 ILE A 13 8.421 8.237 0.339 1.00 0.00 C ATOM 175 CG2 ILE A 13 10.752 9.001 0.867 1.00 0.00 C ATOM 176 CD1 ILE A 13 8.324 7.527 -0.993 1.00 0.00 C ATOM 0 H ILE A 13 10.542 11.641 0.600 1.00 0.00 H new ATOM 0 HA ILE A 13 7.817 10.815 0.812 1.00 0.00 H new ATOM 0 HB ILE A 13 9.516 9.756 -0.698 1.00 0.00 H new ATOM 0 HG12 ILE A 13 8.737 7.523 1.100 1.00 0.00 H new ATOM 0 HG13 ILE A 13 7.431 8.591 0.626 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.141 8.178 0.268 1.00 0.00 H new ATOM 0 HG22 ILE A 13 11.440 9.845 0.814 1.00 0.00 H new ATOM 0 HG23 ILE A 13 10.652 8.680 1.904 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.619 6.700 -0.914 1.00 0.00 H new ATOM 0 HD12 ILE A 13 7.978 8.227 -1.754 1.00 0.00 H new ATOM 0 HD13 ILE A 13 9.305 7.142 -1.273 1.00 0.00 H new ATOM 188 N HIS A 14 7.621 9.608 3.031 1.00 0.00 N ATOM 189 CA HIS A 14 7.433 9.160 4.406 1.00 0.00 C ATOM 190 C HIS A 14 7.740 7.671 4.539 1.00 0.00 C ATOM 191 O HIS A 14 7.627 6.915 3.574 1.00 0.00 O ATOM 192 CB HIS A 14 6.002 9.440 4.866 1.00 0.00 C ATOM 193 CG HIS A 14 5.557 10.847 4.613 1.00 0.00 C ATOM 194 ND1 HIS A 14 4.571 11.174 3.706 1.00 0.00 N ATOM 195 CD2 HIS A 14 5.967 12.017 5.157 1.00 0.00 C ATOM 196 CE1 HIS A 14 4.396 12.483 3.701 1.00 0.00 C ATOM 197 NE2 HIS A 14 5.231 13.018 4.573 1.00 0.00 N ATOM 0 H HIS A 14 6.815 9.458 2.424 1.00 0.00 H new ATOM 0 HA HIS A 14 8.125 9.714 5.040 1.00 0.00 H new ATOM 0 HB2 HIS A 14 5.324 8.756 4.355 1.00 0.00 H new ATOM 0 HB3 HIS A 14 5.924 9.229 5.933 1.00 0.00 H new ATOM 0 HD2 HIS A 14 6.731 12.140 5.910 1.00 0.00 H new ATOM 0 HE1 HIS A 14 3.690 13.024 3.088 1.00 0.00 H new ATOM 0 HE2 HIS A 14 5.315 14.013 4.779 1.00 0.00 H new ATOM 205 N CYS A 15 8.129 7.257 5.740 1.00 0.00 N ATOM 206 CA CYS A 15 8.454 5.859 6.000 1.00 0.00 C ATOM 207 C CYS A 15 7.220 5.091 6.462 1.00 0.00 C ATOM 208 O CYS A 15 6.283 5.671 7.011 1.00 0.00 O ATOM 209 CB CYS A 15 9.557 5.758 7.055 1.00 0.00 C ATOM 210 SG CYS A 15 10.760 7.125 7.008 1.00 0.00 S ATOM 0 H CYS A 15 8.227 7.870 6.549 1.00 0.00 H new ATOM 0 HA CYS A 15 8.809 5.415 5.070 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.098 5.726 8.043 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.088 4.816 6.920 1.00 0.00 H new ATOM 215 N CYS A 16 7.226 3.781 6.236 1.00 0.00 N ATOM 216 CA CYS A 16 6.108 2.932 6.629 1.00 0.00 C ATOM 217 C CYS A 16 5.924 2.940 8.144 1.00 0.00 C ATOM 218 O CYS A 16 6.871 3.179 8.893 1.00 0.00 O ATOM 219 CB CYS A 16 6.332 1.500 6.139 1.00 0.00 C ATOM 220 SG CYS A 16 5.574 1.140 4.523 1.00 0.00 S ATOM 0 H CYS A 16 7.993 3.285 5.783 1.00 0.00 H new ATOM 0 HA CYS A 16 5.203 3.330 6.169 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.404 1.313 6.075 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.931 0.807 6.879 1.00 0.00 H new ATOM 225 N SER A 17 4.699 2.677 8.587 1.00 0.00 N ATOM 226 CA SER A 17 4.390 2.658 10.012 1.00 0.00 C ATOM 227 C SER A 17 5.373 1.770 10.769 1.00 0.00 C ATOM 228 O SER A 17 5.369 0.550 10.617 1.00 0.00 O ATOM 229 CB SER A 17 2.960 2.163 10.238 1.00 0.00 C ATOM 230 OG SER A 17 2.018 3.190 9.978 1.00 0.00 O ATOM 0 H SER A 17 3.905 2.474 7.980 1.00 0.00 H new ATOM 0 HA SER A 17 4.479 3.676 10.392 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.760 1.310 9.590 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.850 1.816 11.265 1.00 0.00 H new ATOM 0 HG SER A 17 1.112 2.848 10.128 1.00 0.00 H new ATOM 236 N GLY A 18 6.215 2.395 11.587 1.00 0.00 N ATOM 237 CA GLY A 18 7.193 1.647 12.357 1.00 0.00 C ATOM 238 C GLY A 18 8.583 2.244 12.262 1.00 0.00 C ATOM 239 O GLY A 18 9.451 1.948 13.085 1.00 0.00 O ATOM 0 H GLY A 18 6.238 3.405 11.730 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.884 1.618 13.402 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.218 0.616 12.003 1.00 0.00 H new ATOM 243 N LEU A 19 8.797 3.085 11.257 1.00 0.00 N ATOM 244 CA LEU A 19 10.093 3.723 11.056 1.00 0.00 C ATOM 245 C LEU A 19 10.008 5.223 11.321 1.00 0.00 C ATOM 246 O LEU A 19 8.942 5.827 11.199 1.00 0.00 O ATOM 247 CB LEU A 19 10.593 3.473 9.632 1.00 0.00 C ATOM 248 CG LEU A 19 10.935 2.023 9.286 1.00 0.00 C ATOM 249 CD1 LEU A 19 11.174 1.873 7.792 1.00 0.00 C ATOM 250 CD2 LEU A 19 12.154 1.561 10.072 1.00 0.00 C ATOM 0 H LEU A 19 8.090 3.341 10.568 1.00 0.00 H new ATOM 0 HA LEU A 19 10.798 3.286 11.763 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.832 3.822 8.934 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.481 4.084 9.467 1.00 0.00 H new ATOM 0 HG LEU A 19 10.089 1.394 9.563 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.416 0.835 7.565 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.275 2.163 7.249 1.00 0.00 H new ATOM 0 HD13 LEU A 19 12.003 2.513 7.490 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.383 0.527 9.814 1.00 0.00 H new ATOM 0 HD22 LEU A 19 13.007 2.194 9.826 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.946 1.630 11.140 1.00 0.00 H new ATOM 262 N LYS A 20 11.139 5.819 11.683 1.00 0.00 N ATOM 263 CA LYS A 20 11.195 7.250 11.962 1.00 0.00 C ATOM 264 C LYS A 20 11.903 7.996 10.836 1.00 0.00 C ATOM 265 O LYS A 20 12.803 7.459 10.191 1.00 0.00 O ATOM 266 CB LYS A 20 11.915 7.504 13.288 1.00 0.00 C ATOM 267 CG LYS A 20 11.004 7.418 14.501 1.00 0.00 C ATOM 268 CD LYS A 20 10.314 8.744 14.774 1.00 0.00 C ATOM 269 CE LYS A 20 9.024 8.550 15.557 1.00 0.00 C ATOM 270 NZ LYS A 20 9.002 9.367 16.802 1.00 0.00 N ATOM 0 H LYS A 20 12.030 5.334 11.790 1.00 0.00 H new ATOM 0 HA LYS A 20 10.173 7.621 12.034 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.722 6.780 13.398 1.00 0.00 H new ATOM 0 HB3 LYS A 20 12.375 8.492 13.259 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.255 6.643 14.340 1.00 0.00 H new ATOM 0 HG3 LYS A 20 11.586 7.123 15.374 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.985 9.397 15.332 1.00 0.00 H new ATOM 0 HD3 LYS A 20 10.096 9.243 13.830 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.175 8.821 14.930 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.909 7.497 15.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.107 9.207 17.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.798 9.091 17.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.086 10.374 16.558 1.00 0.00 H new ATOM 284 N CYS A 21 11.492 9.239 10.606 1.00 0.00 N ATOM 285 CA CYS A 21 12.087 10.060 9.559 1.00 0.00 C ATOM 286 C CYS A 21 13.188 10.951 10.127 1.00 0.00 C ATOM 287 O CYS A 21 12.923 12.053 10.607 1.00 0.00 O ATOM 288 CB CYS A 21 11.016 10.921 8.886 1.00 0.00 C ATOM 289 SG CYS A 21 11.681 12.206 7.780 1.00 0.00 S ATOM 0 H CYS A 21 10.749 9.699 11.131 1.00 0.00 H new ATOM 0 HA CYS A 21 12.528 9.395 8.817 1.00 0.00 H new ATOM 0 HB2 CYS A 21 10.351 10.274 8.314 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.411 11.398 9.657 1.00 0.00 H new ATOM 294 N ASP A 22 14.423 10.466 10.068 1.00 0.00 N ATOM 295 CA ASP A 22 15.565 11.217 10.575 1.00 0.00 C ATOM 296 C ASP A 22 15.688 12.563 9.866 1.00 0.00 C ATOM 297 O ASP A 22 16.173 12.639 8.737 1.00 0.00 O ATOM 298 CB ASP A 22 16.853 10.412 10.395 1.00 0.00 C ATOM 299 CG ASP A 22 17.900 10.754 11.437 1.00 0.00 C ATOM 300 OD1 ASP A 22 18.880 9.991 11.566 1.00 0.00 O ATOM 301 OD2 ASP A 22 17.740 11.785 12.122 1.00 0.00 O ATOM 0 H ASP A 22 14.659 9.555 9.674 1.00 0.00 H new ATOM 0 HA ASP A 22 15.406 11.399 11.638 1.00 0.00 H new ATOM 0 HB2 ASP A 22 16.624 9.348 10.450 1.00 0.00 H new ATOM 0 HB3 ASP A 22 17.259 10.599 9.401 1.00 0.00 H new ATOM 306 N SER A 23 15.245 13.622 10.536 1.00 0.00 N ATOM 307 CA SER A 23 15.301 14.964 9.968 1.00 0.00 C ATOM 308 C SER A 23 16.731 15.496 9.972 1.00 0.00 C ATOM 309 O SER A 23 17.034 16.499 9.326 1.00 0.00 O ATOM 310 CB SER A 23 14.390 15.910 10.753 1.00 0.00 C ATOM 311 OG SER A 23 14.610 17.258 10.376 1.00 0.00 O ATOM 0 H SER A 23 14.843 13.577 11.473 1.00 0.00 H new ATOM 0 HA SER A 23 14.955 14.911 8.936 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.347 15.645 10.577 1.00 0.00 H new ATOM 0 HB3 SER A 23 14.573 15.793 11.821 1.00 0.00 H new ATOM 0 HG SER A 23 15.407 17.313 9.808 1.00 0.00 H new ATOM 317 N LYS A 24 17.606 14.816 10.705 1.00 0.00 N ATOM 318 CA LYS A 24 19.005 15.218 10.793 1.00 0.00 C ATOM 319 C LYS A 24 19.812 14.640 9.635 1.00 0.00 C ATOM 320 O LYS A 24 20.637 15.330 9.036 1.00 0.00 O ATOM 321 CB LYS A 24 19.605 14.759 12.125 1.00 0.00 C ATOM 322 CG LYS A 24 19.300 15.694 13.283 1.00 0.00 C ATOM 323 CD LYS A 24 20.458 16.638 13.557 1.00 0.00 C ATOM 324 CE LYS A 24 19.970 17.986 14.065 1.00 0.00 C ATOM 325 NZ LYS A 24 19.965 18.050 15.553 1.00 0.00 N ATOM 0 H LYS A 24 17.371 13.984 11.247 1.00 0.00 H new ATOM 0 HA LYS A 24 19.049 16.306 10.736 1.00 0.00 H new ATOM 0 HB2 LYS A 24 19.225 13.765 12.362 1.00 0.00 H new ATOM 0 HB3 LYS A 24 20.686 14.670 12.016 1.00 0.00 H new ATOM 0 HG2 LYS A 24 18.403 16.272 13.059 1.00 0.00 H new ATOM 0 HG3 LYS A 24 19.087 15.109 14.178 1.00 0.00 H new ATOM 0 HD2 LYS A 24 21.127 16.191 14.293 1.00 0.00 H new ATOM 0 HD3 LYS A 24 21.037 16.780 12.644 1.00 0.00 H new ATOM 0 HE2 LYS A 24 20.609 18.776 13.670 1.00 0.00 H new ATOM 0 HE3 LYS A 24 18.964 18.173 13.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 19.626 18.984 15.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 19.336 17.313 15.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 20.930 17.897 15.910 1.00 0.00 H new ATOM 339 N ARG A 25 19.566 13.372 9.323 1.00 0.00 N ATOM 340 CA ARG A 25 20.269 12.702 8.236 1.00 0.00 C ATOM 341 C ARG A 25 19.398 12.634 6.985 1.00 0.00 C ATOM 342 O ARG A 25 19.795 12.065 5.968 1.00 0.00 O ATOM 343 CB ARG A 25 20.683 11.292 8.660 1.00 0.00 C ATOM 344 CG ARG A 25 21.640 11.267 9.841 1.00 0.00 C ATOM 345 CD ARG A 25 22.648 10.136 9.717 1.00 0.00 C ATOM 346 NE ARG A 25 23.437 9.970 10.935 1.00 0.00 N ATOM 347 CZ ARG A 25 24.449 10.763 11.270 1.00 0.00 C ATOM 348 NH1 ARG A 25 24.793 11.772 10.481 1.00 0.00 N ATOM 349 NH2 ARG A 25 25.118 10.548 12.395 1.00 0.00 N ATOM 0 H ARG A 25 18.885 12.788 9.808 1.00 0.00 H new ATOM 0 HA ARG A 25 21.163 13.281 8.004 1.00 0.00 H new ATOM 0 HB2 ARG A 25 19.790 10.722 8.915 1.00 0.00 H new ATOM 0 HB3 ARG A 25 21.151 10.790 7.813 1.00 0.00 H new ATOM 0 HG2 ARG A 25 22.166 12.219 9.905 1.00 0.00 H new ATOM 0 HG3 ARG A 25 21.075 11.153 10.766 1.00 0.00 H new ATOM 0 HD2 ARG A 25 22.124 9.206 9.495 1.00 0.00 H new ATOM 0 HD3 ARG A 25 23.314 10.335 8.878 1.00 0.00 H new ATOM 0 HE ARG A 25 23.198 9.203 11.563 1.00 0.00 H new ATOM 0 HH11 ARG A 25 24.280 11.940 9.615 1.00 0.00 H new ATOM 0 HH12 ARG A 25 25.570 12.380 10.740 1.00 0.00 H new ATOM 0 HH21 ARG A 25 24.856 9.773 13.004 1.00 0.00 H new ATOM 0 HH22 ARG A 25 25.895 11.158 12.651 1.00 0.00 H new ATOM 363 N LYS A 26 18.207 13.217 7.068 1.00 0.00 N ATOM 364 CA LYS A 26 17.278 13.223 5.944 1.00 0.00 C ATOM 365 C LYS A 26 17.066 11.813 5.404 1.00 0.00 C ATOM 366 O LYS A 26 17.066 11.594 4.193 1.00 0.00 O ATOM 367 CB LYS A 26 17.800 14.134 4.830 1.00 0.00 C ATOM 368 CG LYS A 26 17.680 15.614 5.148 1.00 0.00 C ATOM 369 CD LYS A 26 18.411 16.466 4.124 1.00 0.00 C ATOM 370 CE LYS A 26 19.431 17.380 4.786 1.00 0.00 C ATOM 371 NZ LYS A 26 18.880 18.743 5.027 1.00 0.00 N ATOM 0 H LYS A 26 17.862 13.692 7.902 1.00 0.00 H new ATOM 0 HA LYS A 26 16.320 13.604 6.299 1.00 0.00 H new ATOM 0 HB2 LYS A 26 18.846 13.896 4.638 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.251 13.923 3.912 1.00 0.00 H new ATOM 0 HG2 LYS A 26 16.628 15.897 5.174 1.00 0.00 H new ATOM 0 HG3 LYS A 26 18.087 15.808 6.141 1.00 0.00 H new ATOM 0 HD2 LYS A 26 18.913 15.820 3.404 1.00 0.00 H new ATOM 0 HD3 LYS A 26 17.691 17.066 3.567 1.00 0.00 H new ATOM 0 HE2 LYS A 26 19.749 16.944 5.733 1.00 0.00 H new ATOM 0 HE3 LYS A 26 20.317 17.453 4.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 19.605 19.336 5.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 18.600 19.170 4.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 18.050 18.677 5.650 1.00 0.00 H new ATOM 385 N VAL A 27 16.885 10.858 6.311 1.00 0.00 N ATOM 386 CA VAL A 27 16.670 9.468 5.926 1.00 0.00 C ATOM 387 C VAL A 27 15.812 8.740 6.955 1.00 0.00 C ATOM 388 O VAL A 27 15.634 9.213 8.078 1.00 0.00 O ATOM 389 CB VAL A 27 18.005 8.718 5.762 1.00 0.00 C ATOM 390 CG1 VAL A 27 18.732 9.188 4.512 1.00 0.00 C ATOM 391 CG2 VAL A 27 18.874 8.903 6.997 1.00 0.00 C ATOM 0 H VAL A 27 16.883 11.022 7.318 1.00 0.00 H new ATOM 0 HA VAL A 27 16.150 9.481 4.968 1.00 0.00 H new ATOM 0 HB VAL A 27 17.794 7.655 5.651 1.00 0.00 H new ATOM 0 HG11 VAL A 27 19.673 8.647 4.413 1.00 0.00 H new ATOM 0 HG12 VAL A 27 18.111 8.998 3.637 1.00 0.00 H new ATOM 0 HG13 VAL A 27 18.934 10.256 4.589 1.00 0.00 H new ATOM 0 HG21 VAL A 27 19.814 8.367 6.864 1.00 0.00 H new ATOM 0 HG22 VAL A 27 19.079 9.964 7.142 1.00 0.00 H new ATOM 0 HG23 VAL A 27 18.353 8.511 7.871 1.00 0.00 H new ATOM 401 N CYS A 28 15.284 7.585 6.565 1.00 0.00 N ATOM 402 CA CYS A 28 14.444 6.789 7.452 1.00 0.00 C ATOM 403 C CYS A 28 15.296 5.900 8.354 1.00 0.00 C ATOM 404 O CYS A 28 16.327 5.375 7.932 1.00 0.00 O ATOM 405 CB CYS A 28 13.476 5.929 6.637 1.00 0.00 C ATOM 406 SG CYS A 28 12.240 6.885 5.701 1.00 0.00 S ATOM 0 H CYS A 28 15.423 7.179 5.640 1.00 0.00 H new ATOM 0 HA CYS A 28 13.872 7.472 8.080 1.00 0.00 H new ATOM 0 HB2 CYS A 28 14.049 5.316 5.941 1.00 0.00 H new ATOM 0 HB3 CYS A 28 12.958 5.246 7.311 1.00 0.00 H new ATOM 411 N VAL A 29 14.857 5.734 9.598 1.00 0.00 N ATOM 412 CA VAL A 29 15.577 4.908 10.559 1.00 0.00 C ATOM 413 C VAL A 29 14.613 4.097 11.417 1.00 0.00 C ATOM 414 O VAL A 29 13.395 4.244 11.311 1.00 0.00 O ATOM 415 CB VAL A 29 16.469 5.763 11.477 1.00 0.00 C ATOM 416 CG1 VAL A 29 17.684 6.274 10.717 1.00 0.00 C ATOM 417 CG2 VAL A 29 15.674 6.919 12.066 1.00 0.00 C ATOM 0 H VAL A 29 14.006 6.161 9.963 1.00 0.00 H new ATOM 0 HA VAL A 29 16.206 4.229 9.984 1.00 0.00 H new ATOM 0 HB VAL A 29 16.820 5.138 12.298 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.303 6.876 11.382 1.00 0.00 H new ATOM 0 HG12 VAL A 29 18.265 5.428 10.348 1.00 0.00 H new ATOM 0 HG13 VAL A 29 17.356 6.884 9.875 1.00 0.00 H new ATOM 0 HG21 VAL A 29 16.320 7.513 12.712 1.00 0.00 H new ATOM 0 HG22 VAL A 29 15.292 7.546 11.260 1.00 0.00 H new ATOM 0 HG23 VAL A 29 14.840 6.528 12.648 1.00 0.00 H new