USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=4 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= 0.0354 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= -0.186 X(o=-0.19,f=-0.19) USER MOD Single : A 14 HIS : no HD1:sc= -0.106 K(o=-0.11,f=-0.61) 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 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0427) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N CYS A 3 6.646 2.311 0.970 1.00 0.00 N ATOM 30 CA CYS A 3 7.141 3.510 1.637 1.00 0.00 C ATOM 31 C CYS A 3 8.667 3.537 1.645 1.00 0.00 C ATOM 32 O CYS A 3 9.316 2.718 0.995 1.00 0.00 O ATOM 33 CB CYS A 3 6.611 3.577 3.070 1.00 0.00 C ATOM 34 SG CYS A 3 5.038 2.693 3.323 1.00 0.00 S ATOM 0 HA CYS A 3 6.783 4.378 1.084 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.361 3.162 3.743 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.477 4.622 3.348 1.00 0.00 H new ATOM 39 N ALA A 4 9.232 4.484 2.386 1.00 0.00 N ATOM 40 CA ALA A 4 10.681 4.616 2.481 1.00 0.00 C ATOM 41 C ALA A 4 11.229 3.819 3.660 1.00 0.00 C ATOM 42 O ALA A 4 11.009 4.173 4.819 1.00 0.00 O ATOM 43 CB ALA A 4 11.070 6.082 2.607 1.00 0.00 C ATOM 0 H ALA A 4 8.709 5.171 2.929 1.00 0.00 H new ATOM 0 HA ALA A 4 11.118 4.212 1.568 1.00 0.00 H new ATOM 0 HB1 ALA A 4 12.155 6.166 2.677 1.00 0.00 H new ATOM 0 HB2 ALA A 4 10.720 6.628 1.731 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.615 6.503 3.503 1.00 0.00 H new ATOM 49 N THR A 5 11.943 2.739 3.358 1.00 0.00 N ATOM 50 CA THR A 5 12.521 1.891 4.392 1.00 0.00 C ATOM 51 C THR A 5 13.853 2.448 4.880 1.00 0.00 C ATOM 52 O THR A 5 14.366 3.425 4.335 1.00 0.00 O ATOM 53 CB THR A 5 12.734 0.452 3.884 1.00 0.00 C ATOM 54 OG1 THR A 5 13.200 0.474 2.531 1.00 0.00 O ATOM 55 CG2 THR A 5 11.443 -0.348 3.968 1.00 0.00 C ATOM 0 H THR A 5 12.135 2.431 2.405 1.00 0.00 H new ATOM 0 HA THR A 5 11.812 1.875 5.220 1.00 0.00 H new ATOM 0 HB THR A 5 13.481 -0.026 4.517 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.334 -0.444 2.216 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.618 -1.360 3.604 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.106 -0.388 5.004 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.678 0.130 3.356 1.00 0.00 H new ATOM 63 N LYS A 6 14.410 1.820 5.910 1.00 0.00 N ATOM 64 CA LYS A 6 15.685 2.251 6.471 1.00 0.00 C ATOM 65 C LYS A 6 16.709 2.499 5.368 1.00 0.00 C ATOM 66 O LYS A 6 16.893 1.667 4.480 1.00 0.00 O ATOM 67 CB LYS A 6 16.217 1.201 7.449 1.00 0.00 C ATOM 68 CG LYS A 6 17.349 1.705 8.326 1.00 0.00 C ATOM 69 CD LYS A 6 17.698 0.705 9.416 1.00 0.00 C ATOM 70 CE LYS A 6 18.976 -0.051 9.091 1.00 0.00 C ATOM 71 NZ LYS A 6 18.889 -1.484 9.486 1.00 0.00 N ATOM 0 H LYS A 6 13.998 1.010 6.374 1.00 0.00 H new ATOM 0 HA LYS A 6 15.520 3.186 7.006 1.00 0.00 H new ATOM 0 HB2 LYS A 6 15.399 0.862 8.085 1.00 0.00 H new ATOM 0 HB3 LYS A 6 16.563 0.334 6.886 1.00 0.00 H new ATOM 0 HG2 LYS A 6 18.229 1.897 7.712 1.00 0.00 H new ATOM 0 HG3 LYS A 6 17.064 2.654 8.780 1.00 0.00 H new ATOM 0 HD2 LYS A 6 17.814 1.227 10.366 1.00 0.00 H new ATOM 0 HD3 LYS A 6 16.877 -0.002 9.539 1.00 0.00 H new ATOM 0 HE2 LYS A 6 19.178 0.019 8.022 1.00 0.00 H new ATOM 0 HE3 LYS A 6 19.815 0.417 9.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 19.780 -1.964 9.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 18.722 -1.552 10.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 18.104 -1.938 8.976 1.00 0.00 H new ATOM 85 N GLY A 7 17.375 3.648 5.431 1.00 0.00 N ATOM 86 CA GLY A 7 18.373 3.983 4.432 1.00 0.00 C ATOM 87 C GLY A 7 17.819 4.867 3.333 1.00 0.00 C ATOM 88 O GLY A 7 18.571 5.561 2.647 1.00 0.00 O ATOM 0 H GLY A 7 17.241 4.353 6.156 1.00 0.00 H new ATOM 0 HA2 GLY A 7 19.210 4.489 4.914 1.00 0.00 H new ATOM 0 HA3 GLY A 7 18.765 3.066 3.993 1.00 0.00 H new ATOM 92 N ILE A 8 16.501 4.842 3.163 1.00 0.00 N ATOM 93 CA ILE A 8 15.848 5.647 2.138 1.00 0.00 C ATOM 94 C ILE A 8 15.574 7.060 2.641 1.00 0.00 C ATOM 95 O ILE A 8 15.000 7.249 3.714 1.00 0.00 O ATOM 96 CB ILE A 8 14.522 5.010 1.682 1.00 0.00 C ATOM 97 CG1 ILE A 8 14.736 3.540 1.317 1.00 0.00 C ATOM 98 CG2 ILE A 8 13.945 5.776 0.502 1.00 0.00 C ATOM 99 CD1 ILE A 8 15.653 3.339 0.131 1.00 0.00 C ATOM 0 H ILE A 8 15.865 4.273 3.722 1.00 0.00 H new ATOM 0 HA ILE A 8 16.531 5.692 1.289 1.00 0.00 H new ATOM 0 HB ILE A 8 13.810 5.060 2.506 1.00 0.00 H new ATOM 0 HG12 ILE A 8 15.150 3.017 2.179 1.00 0.00 H new ATOM 0 HG13 ILE A 8 13.770 3.083 1.101 1.00 0.00 H new ATOM 0 HG21 ILE A 8 13.008 5.314 0.191 1.00 0.00 H new ATOM 0 HG22 ILE A 8 13.760 6.810 0.795 1.00 0.00 H new ATOM 0 HG23 ILE A 8 14.653 5.754 -0.327 1.00 0.00 H new ATOM 0 HD11 ILE A 8 15.759 2.273 -0.071 1.00 0.00 H new ATOM 0 HD12 ILE A 8 15.230 3.833 -0.744 1.00 0.00 H new ATOM 0 HD13 ILE A 8 16.632 3.766 0.351 1.00 0.00 H new ATOM 111 N LYS A 9 15.986 8.051 1.858 1.00 0.00 N ATOM 112 CA LYS A 9 15.783 9.449 2.221 1.00 0.00 C ATOM 113 C LYS A 9 14.325 9.710 2.585 1.00 0.00 C ATOM 114 O LYS A 9 13.412 9.153 1.974 1.00 0.00 O ATOM 115 CB LYS A 9 16.203 10.363 1.068 1.00 0.00 C ATOM 116 CG LYS A 9 17.598 10.074 0.540 1.00 0.00 C ATOM 117 CD LYS A 9 18.523 11.265 0.730 1.00 0.00 C ATOM 118 CE LYS A 9 19.803 11.110 -0.077 1.00 0.00 C ATOM 119 NZ LYS A 9 20.957 11.787 0.578 1.00 0.00 N ATOM 0 H LYS A 9 16.463 7.912 0.967 1.00 0.00 H new ATOM 0 HA LYS A 9 16.401 9.666 3.092 1.00 0.00 H new ATOM 0 HB2 LYS A 9 15.486 10.259 0.253 1.00 0.00 H new ATOM 0 HB3 LYS A 9 16.157 11.400 1.402 1.00 0.00 H new ATOM 0 HG2 LYS A 9 18.010 9.206 1.054 1.00 0.00 H new ATOM 0 HG3 LYS A 9 17.542 9.820 -0.519 1.00 0.00 H new ATOM 0 HD2 LYS A 9 18.009 12.178 0.428 1.00 0.00 H new ATOM 0 HD3 LYS A 9 18.768 11.372 1.787 1.00 0.00 H new ATOM 0 HE2 LYS A 9 20.027 10.051 -0.203 1.00 0.00 H new ATOM 0 HE3 LYS A 9 19.656 11.525 -1.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 21.810 11.658 -0.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 20.754 12.802 0.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 21.113 11.373 1.519 1.00 0.00 H new ATOM 133 N CYS A 10 14.112 10.561 3.583 1.00 0.00 N ATOM 134 CA CYS A 10 12.765 10.897 4.029 1.00 0.00 C ATOM 135 C CYS A 10 12.522 12.401 3.937 1.00 0.00 C ATOM 136 O CYS A 10 11.566 12.921 4.510 1.00 0.00 O ATOM 137 CB CYS A 10 12.547 10.421 5.466 1.00 0.00 C ATOM 138 SG CYS A 10 13.197 11.556 6.733 1.00 0.00 S ATOM 0 H CYS A 10 14.856 11.031 4.099 1.00 0.00 H new ATOM 0 HA CYS A 10 12.055 10.391 3.375 1.00 0.00 H new ATOM 0 HB2 CYS A 10 11.479 10.281 5.633 1.00 0.00 H new ATOM 0 HB3 CYS A 10 13.019 9.447 5.590 1.00 0.00 H new ATOM 143 N ASN A 11 13.395 13.093 3.212 1.00 0.00 N ATOM 144 CA ASN A 11 13.275 14.537 3.045 1.00 0.00 C ATOM 145 C ASN A 11 11.956 14.899 2.369 1.00 0.00 C ATOM 146 O ASN A 11 11.496 16.038 2.454 1.00 0.00 O ATOM 147 CB ASN A 11 14.447 15.075 2.223 1.00 0.00 C ATOM 148 CG ASN A 11 14.217 16.497 1.749 1.00 0.00 C ATOM 149 OD1 ASN A 11 14.105 17.421 2.555 1.00 0.00 O ATOM 150 ND2 ASN A 11 14.144 16.679 0.436 1.00 0.00 N ATOM 0 H ASN A 11 14.193 12.677 2.731 1.00 0.00 H new ATOM 0 HA ASN A 11 13.293 14.995 4.034 1.00 0.00 H new ATOM 0 HB2 ASN A 11 15.356 15.038 2.824 1.00 0.00 H new ATOM 0 HB3 ASN A 11 14.609 14.429 1.360 1.00 0.00 H new ATOM 0 HD21 ASN A 11 13.989 17.614 0.059 1.00 0.00 H new ATOM 0 HD22 ASN A 11 14.243 15.884 -0.195 1.00 0.00 H new ATOM 157 N ASP A 12 11.354 13.923 1.699 1.00 0.00 N ATOM 158 CA ASP A 12 10.087 14.138 1.010 1.00 0.00 C ATOM 159 C ASP A 12 9.149 12.952 1.213 1.00 0.00 C ATOM 160 O ASP A 12 8.015 13.115 1.663 1.00 0.00 O ATOM 161 CB ASP A 12 10.326 14.364 -0.484 1.00 0.00 C ATOM 162 CG ASP A 12 9.135 15.002 -1.171 1.00 0.00 C ATOM 163 OD1 ASP A 12 8.170 15.368 -0.468 1.00 0.00 O ATOM 164 OD2 ASP A 12 9.168 15.136 -2.412 1.00 0.00 O ATOM 0 H ASP A 12 11.723 12.975 1.618 1.00 0.00 H new ATOM 0 HA ASP A 12 9.618 15.026 1.434 1.00 0.00 H new ATOM 0 HB2 ASP A 12 11.202 14.999 -0.617 1.00 0.00 H new ATOM 0 HB3 ASP A 12 10.549 13.410 -0.962 1.00 0.00 H new ATOM 169 N ILE A 13 9.631 11.759 0.878 1.00 0.00 N ATOM 170 CA ILE A 13 8.836 10.546 1.024 1.00 0.00 C ATOM 171 C ILE A 13 8.737 10.127 2.487 1.00 0.00 C ATOM 172 O ILE A 13 9.674 10.317 3.264 1.00 0.00 O ATOM 173 CB ILE A 13 9.429 9.383 0.207 1.00 0.00 C ATOM 174 CG1 ILE A 13 8.469 8.191 0.206 1.00 0.00 C ATOM 175 CG2 ILE A 13 10.784 8.979 0.768 1.00 0.00 C ATOM 176 CD1 ILE A 13 7.124 8.499 -0.413 1.00 0.00 C ATOM 0 H ILE A 13 10.568 11.607 0.504 1.00 0.00 H new ATOM 0 HA ILE A 13 7.839 10.774 0.646 1.00 0.00 H new ATOM 0 HB ILE A 13 9.568 9.714 -0.822 1.00 0.00 H new ATOM 0 HG12 ILE A 13 8.929 7.365 -0.336 1.00 0.00 H new ATOM 0 HG13 ILE A 13 8.319 7.855 1.232 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.190 8.156 0.180 1.00 0.00 H new ATOM 0 HG22 ILE A 13 11.465 9.829 0.722 1.00 0.00 H new ATOM 0 HG23 ILE A 13 10.669 8.662 1.805 1.00 0.00 H new ATOM 0 HD11 ILE A 13 6.496 7.609 -0.379 1.00 0.00 H new ATOM 0 HD12 ILE A 13 6.643 9.304 0.143 1.00 0.00 H new ATOM 0 HD13 ILE A 13 7.262 8.807 -1.450 1.00 0.00 H new ATOM 188 N HIS A 14 7.596 9.553 2.857 1.00 0.00 N ATOM 189 CA HIS A 14 7.375 9.104 4.226 1.00 0.00 C ATOM 190 C HIS A 14 7.707 7.621 4.372 1.00 0.00 C ATOM 191 O HIS A 14 7.616 6.857 3.411 1.00 0.00 O ATOM 192 CB HIS A 14 5.925 9.357 4.641 1.00 0.00 C ATOM 193 CG HIS A 14 4.924 8.655 3.776 1.00 0.00 C ATOM 194 ND1 HIS A 14 4.587 7.328 3.940 1.00 0.00 N ATOM 195 CD2 HIS A 14 4.183 9.105 2.737 1.00 0.00 C ATOM 196 CE1 HIS A 14 3.683 6.991 3.037 1.00 0.00 C ATOM 197 NE2 HIS A 14 3.421 8.052 2.294 1.00 0.00 N ATOM 0 H HIS A 14 6.811 9.388 2.227 1.00 0.00 H new ATOM 0 HA HIS A 14 8.036 9.673 4.880 1.00 0.00 H new ATOM 0 HB2 HIS A 14 5.790 9.035 5.674 1.00 0.00 H new ATOM 0 HB3 HIS A 14 5.729 10.429 4.613 1.00 0.00 H new ATOM 0 HD2 HIS A 14 4.190 10.106 2.332 1.00 0.00 H new ATOM 0 HE1 HIS A 14 3.235 6.015 2.925 1.00 0.00 H new ATOM 0 HE2 HIS A 14 2.760 8.084 1.518 1.00 0.00 H new ATOM 205 N CYS A 15 8.091 7.222 5.579 1.00 0.00 N ATOM 206 CA CYS A 15 8.438 5.832 5.851 1.00 0.00 C ATOM 207 C CYS A 15 7.211 5.044 6.304 1.00 0.00 C ATOM 208 O CYS A 15 6.265 5.609 6.853 1.00 0.00 O ATOM 209 CB CYS A 15 9.529 5.756 6.921 1.00 0.00 C ATOM 210 SG CYS A 15 10.718 7.136 6.869 1.00 0.00 S ATOM 0 H CYS A 15 8.170 7.842 6.385 1.00 0.00 H new ATOM 0 HA CYS A 15 8.813 5.390 4.928 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.058 5.733 7.904 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.072 4.818 6.805 1.00 0.00 H new ATOM 215 N CYS A 16 7.236 3.737 6.069 1.00 0.00 N ATOM 216 CA CYS A 16 6.127 2.870 6.451 1.00 0.00 C ATOM 217 C CYS A 16 5.971 2.823 7.968 1.00 0.00 C ATOM 218 O CYS A 16 6.916 3.098 8.709 1.00 0.00 O ATOM 219 CB CYS A 16 6.346 1.457 5.906 1.00 0.00 C ATOM 220 SG CYS A 16 5.565 1.155 4.289 1.00 0.00 S ATOM 0 H CYS A 16 8.012 3.254 5.616 1.00 0.00 H new ATOM 0 HA CYS A 16 5.213 3.280 6.022 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.417 1.274 5.820 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.957 0.737 6.626 1.00 0.00 H new ATOM 225 N SER A 17 4.773 2.473 8.424 1.00 0.00 N ATOM 226 CA SER A 17 4.491 2.394 9.853 1.00 0.00 C ATOM 227 C SER A 17 5.538 1.543 10.566 1.00 0.00 C ATOM 228 O SER A 17 5.724 0.370 10.246 1.00 0.00 O ATOM 229 CB SER A 17 3.097 1.810 10.088 1.00 0.00 C ATOM 230 OG SER A 17 2.525 2.320 11.279 1.00 0.00 O ATOM 0 H SER A 17 3.981 2.239 7.825 1.00 0.00 H new ATOM 0 HA SER A 17 4.527 3.404 10.262 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.453 2.046 9.241 1.00 0.00 H new ATOM 0 HB3 SER A 17 3.160 0.723 10.147 1.00 0.00 H new ATOM 0 HG SER A 17 1.634 1.933 11.406 1.00 0.00 H new ATOM 236 N GLY A 18 6.219 2.145 11.536 1.00 0.00 N ATOM 237 CA GLY A 18 7.239 1.429 12.281 1.00 0.00 C ATOM 238 C GLY A 18 8.606 2.073 12.157 1.00 0.00 C ATOM 239 O GLY A 18 9.502 1.804 12.959 1.00 0.00 O ATOM 0 H GLY A 18 6.083 3.115 11.819 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.955 1.387 13.332 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.291 0.401 11.923 1.00 0.00 H new ATOM 243 N LEU A 19 8.769 2.924 11.150 1.00 0.00 N ATOM 244 CA LEU A 19 10.038 3.607 10.923 1.00 0.00 C ATOM 245 C LEU A 19 9.901 5.106 11.171 1.00 0.00 C ATOM 246 O LEU A 19 8.828 5.681 10.989 1.00 0.00 O ATOM 247 CB LEU A 19 10.525 3.357 9.495 1.00 0.00 C ATOM 248 CG LEU A 19 10.858 1.906 9.143 1.00 0.00 C ATOM 249 CD1 LEU A 19 11.127 1.766 7.653 1.00 0.00 C ATOM 250 CD2 LEU A 19 12.055 1.423 9.951 1.00 0.00 C ATOM 0 H LEU A 19 8.038 3.158 10.478 1.00 0.00 H new ATOM 0 HA LEU A 19 10.769 3.207 11.625 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.760 3.711 8.804 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.414 3.964 9.324 1.00 0.00 H new ATOM 0 HG LEU A 19 9.999 1.284 9.396 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.362 0.727 7.422 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.243 2.071 7.093 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.969 2.399 7.374 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.278 0.389 9.688 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.920 2.048 9.729 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.825 1.485 11.015 1.00 0.00 H new ATOM 262 N LYS A 20 10.997 5.733 11.585 1.00 0.00 N ATOM 263 CA LYS A 20 11.002 7.166 11.855 1.00 0.00 C ATOM 264 C LYS A 20 11.730 7.925 10.750 1.00 0.00 C ATOM 265 O LYS A 20 12.642 7.395 10.115 1.00 0.00 O ATOM 266 CB LYS A 20 11.665 7.450 13.204 1.00 0.00 C ATOM 267 CG LYS A 20 13.133 7.061 13.255 1.00 0.00 C ATOM 268 CD LYS A 20 13.934 8.021 14.118 1.00 0.00 C ATOM 269 CE LYS A 20 14.599 7.301 15.281 1.00 0.00 C ATOM 270 NZ LYS A 20 14.729 8.181 16.476 1.00 0.00 N ATOM 0 H LYS A 20 11.893 5.271 11.741 1.00 0.00 H new ATOM 0 HA LYS A 20 9.967 7.508 11.887 1.00 0.00 H new ATOM 0 HB2 LYS A 20 11.571 8.512 13.429 1.00 0.00 H new ATOM 0 HB3 LYS A 20 11.128 6.911 13.984 1.00 0.00 H new ATOM 0 HG2 LYS A 20 13.229 6.049 13.649 1.00 0.00 H new ATOM 0 HG3 LYS A 20 13.543 7.050 12.245 1.00 0.00 H new ATOM 0 HD2 LYS A 20 14.694 8.512 13.510 1.00 0.00 H new ATOM 0 HD3 LYS A 20 13.278 8.803 14.500 1.00 0.00 H new ATOM 0 HE2 LYS A 20 14.017 6.417 15.542 1.00 0.00 H new ATOM 0 HE3 LYS A 20 15.586 6.954 14.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 15.187 7.654 17.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 15.306 9.012 16.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 13.785 8.492 16.782 1.00 0.00 H new ATOM 284 N CYS A 21 11.322 9.170 10.525 1.00 0.00 N ATOM 285 CA CYS A 21 11.935 10.003 9.498 1.00 0.00 C ATOM 286 C CYS A 21 13.026 10.887 10.095 1.00 0.00 C ATOM 287 O CYS A 21 12.756 11.992 10.567 1.00 0.00 O ATOM 288 CB CYS A 21 10.876 10.871 8.817 1.00 0.00 C ATOM 289 SG CYS A 21 11.560 12.156 7.720 1.00 0.00 S ATOM 0 H CYS A 21 10.568 9.624 11.041 1.00 0.00 H new ATOM 0 HA CYS A 21 12.389 9.347 8.756 1.00 0.00 H new ATOM 0 HB2 CYS A 21 10.213 10.229 8.237 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.266 11.350 9.583 1.00 0.00 H new ATOM 294 N ASP A 22 14.259 10.393 10.069 1.00 0.00 N ATOM 295 CA ASP A 22 15.392 11.138 10.606 1.00 0.00 C ATOM 296 C ASP A 22 15.543 12.482 9.900 1.00 0.00 C ATOM 297 O ASP A 22 16.055 12.554 8.783 1.00 0.00 O ATOM 298 CB ASP A 22 16.680 10.325 10.461 1.00 0.00 C ATOM 299 CG ASP A 22 17.723 10.704 11.493 1.00 0.00 C ATOM 300 OD1 ASP A 22 17.790 11.896 11.860 1.00 0.00 O ATOM 301 OD2 ASP A 22 18.473 9.808 11.935 1.00 0.00 O ATOM 0 H ASP A 22 14.499 9.480 9.682 1.00 0.00 H new ATOM 0 HA ASP A 22 15.205 11.322 11.664 1.00 0.00 H new ATOM 0 HB2 ASP A 22 16.449 9.264 10.555 1.00 0.00 H new ATOM 0 HB3 ASP A 22 17.090 10.475 9.462 1.00 0.00 H new ATOM 306 N SER A 23 15.092 13.545 10.559 1.00 0.00 N ATOM 307 CA SER A 23 15.172 14.886 9.992 1.00 0.00 C ATOM 308 C SER A 23 16.606 15.407 10.029 1.00 0.00 C ATOM 309 O SER A 23 16.932 16.409 9.392 1.00 0.00 O ATOM 310 CB SER A 23 14.251 15.841 10.754 1.00 0.00 C ATOM 311 OG SER A 23 14.696 16.022 12.087 1.00 0.00 O ATOM 0 H SER A 23 14.668 13.503 11.486 1.00 0.00 H new ATOM 0 HA SER A 23 14.849 14.834 8.952 1.00 0.00 H new ATOM 0 HB2 SER A 23 14.218 16.804 10.244 1.00 0.00 H new ATOM 0 HB3 SER A 23 13.235 15.447 10.757 1.00 0.00 H new ATOM 0 HG SER A 23 14.092 16.638 12.553 1.00 0.00 H new ATOM 317 N LYS A 24 17.459 14.719 10.780 1.00 0.00 N ATOM 318 CA LYS A 24 18.859 15.109 10.902 1.00 0.00 C ATOM 319 C LYS A 24 19.685 14.534 9.756 1.00 0.00 C ATOM 320 O LYS A 24 20.523 15.224 9.175 1.00 0.00 O ATOM 321 CB LYS A 24 19.427 14.637 12.242 1.00 0.00 C ATOM 322 CG LYS A 24 18.731 15.247 13.446 1.00 0.00 C ATOM 323 CD LYS A 24 19.702 16.032 14.312 1.00 0.00 C ATOM 324 CE LYS A 24 19.962 17.418 13.743 1.00 0.00 C ATOM 325 NZ LYS A 24 21.278 17.496 13.051 1.00 0.00 N ATOM 0 H LYS A 24 17.205 13.888 11.314 1.00 0.00 H new ATOM 0 HA LYS A 24 18.913 16.197 10.855 1.00 0.00 H new ATOM 0 HB2 LYS A 24 19.348 13.551 12.299 1.00 0.00 H new ATOM 0 HB3 LYS A 24 20.488 14.882 12.284 1.00 0.00 H new ATOM 0 HG2 LYS A 24 17.929 15.904 13.110 1.00 0.00 H new ATOM 0 HG3 LYS A 24 18.269 14.458 14.039 1.00 0.00 H new ATOM 0 HD2 LYS A 24 19.300 16.122 15.321 1.00 0.00 H new ATOM 0 HD3 LYS A 24 20.643 15.488 14.391 1.00 0.00 H new ATOM 0 HE2 LYS A 24 19.168 17.678 13.043 1.00 0.00 H new ATOM 0 HE3 LYS A 24 19.931 18.153 14.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 21.471 18.482 12.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 22.027 17.159 13.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 21.257 16.902 12.198 1.00 0.00 H new ATOM 339 N ARG A 25 19.443 13.267 9.435 1.00 0.00 N ATOM 340 CA ARG A 25 20.165 12.600 8.359 1.00 0.00 C ATOM 341 C ARG A 25 19.315 12.535 7.093 1.00 0.00 C ATOM 342 O ARG A 25 19.729 11.966 6.082 1.00 0.00 O ATOM 343 CB ARG A 25 20.570 11.188 8.786 1.00 0.00 C ATOM 344 CG ARG A 25 21.539 11.160 9.957 1.00 0.00 C ATOM 345 CD ARG A 25 22.964 10.902 9.494 1.00 0.00 C ATOM 346 NE ARG A 25 23.949 11.418 10.441 1.00 0.00 N ATOM 347 CZ ARG A 25 25.257 11.430 10.208 1.00 0.00 C ATOM 348 NH1 ARG A 25 25.734 10.957 9.065 1.00 0.00 N ATOM 349 NH2 ARG A 25 26.090 11.916 11.119 1.00 0.00 N ATOM 0 H ARG A 25 18.752 12.682 9.905 1.00 0.00 H new ATOM 0 HA ARG A 25 21.063 13.179 8.145 1.00 0.00 H new ATOM 0 HB2 ARG A 25 19.674 10.627 9.053 1.00 0.00 H new ATOM 0 HB3 ARG A 25 21.024 10.677 7.937 1.00 0.00 H new ATOM 0 HG2 ARG A 25 21.495 12.110 10.490 1.00 0.00 H new ATOM 0 HG3 ARG A 25 21.238 10.385 10.661 1.00 0.00 H new ATOM 0 HD2 ARG A 25 23.114 9.830 9.363 1.00 0.00 H new ATOM 0 HD3 ARG A 25 23.119 11.367 8.520 1.00 0.00 H new ATOM 0 HE ARG A 25 23.614 11.790 11.330 1.00 0.00 H new ATOM 0 HH11 ARG A 25 25.096 10.583 8.362 1.00 0.00 H new ATOM 0 HH12 ARG A 25 26.739 10.967 8.888 1.00 0.00 H new ATOM 0 HH21 ARG A 25 25.726 12.281 11.999 1.00 0.00 H new ATOM 0 HH22 ARG A 25 27.094 11.925 10.939 1.00 0.00 H new ATOM 363 N LYS A 26 18.124 13.121 7.155 1.00 0.00 N ATOM 364 CA LYS A 26 17.216 13.132 6.015 1.00 0.00 C ATOM 365 C LYS A 26 17.007 11.722 5.472 1.00 0.00 C ATOM 366 O LYS A 26 17.019 11.505 4.260 1.00 0.00 O ATOM 367 CB LYS A 26 17.762 14.040 4.910 1.00 0.00 C ATOM 368 CG LYS A 26 18.204 15.405 5.408 1.00 0.00 C ATOM 369 CD LYS A 26 17.676 16.520 4.520 1.00 0.00 C ATOM 370 CE LYS A 26 18.713 17.616 4.326 1.00 0.00 C ATOM 371 NZ LYS A 26 18.185 18.954 4.710 1.00 0.00 N ATOM 0 H LYS A 26 17.765 13.595 7.984 1.00 0.00 H new ATOM 0 HA LYS A 26 16.254 13.519 6.352 1.00 0.00 H new ATOM 0 HB2 LYS A 26 18.607 13.546 4.430 1.00 0.00 H new ATOM 0 HB3 LYS A 26 16.995 14.172 4.147 1.00 0.00 H new ATOM 0 HG2 LYS A 26 17.851 15.553 6.428 1.00 0.00 H new ATOM 0 HG3 LYS A 26 19.293 15.447 5.438 1.00 0.00 H new ATOM 0 HD2 LYS A 26 17.392 16.111 3.551 1.00 0.00 H new ATOM 0 HD3 LYS A 26 16.775 16.944 4.964 1.00 0.00 H new ATOM 0 HE2 LYS A 26 19.597 17.389 4.923 1.00 0.00 H new ATOM 0 HE3 LYS A 26 19.029 17.636 3.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 18.922 19.673 4.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 17.357 19.182 4.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 17.907 18.943 5.712 1.00 0.00 H new ATOM 385 N VAL A 27 16.815 10.767 6.376 1.00 0.00 N ATOM 386 CA VAL A 27 16.601 9.378 5.988 1.00 0.00 C ATOM 387 C VAL A 27 15.737 8.648 7.010 1.00 0.00 C ATOM 388 O VAL A 27 15.501 9.149 8.110 1.00 0.00 O ATOM 389 CB VAL A 27 17.937 8.627 5.831 1.00 0.00 C ATOM 390 CG1 VAL A 27 18.695 9.133 4.614 1.00 0.00 C ATOM 391 CG2 VAL A 27 18.778 8.769 7.091 1.00 0.00 C ATOM 0 H VAL A 27 16.803 10.930 7.383 1.00 0.00 H new ATOM 0 HA VAL A 27 16.086 9.394 5.027 1.00 0.00 H new ATOM 0 HB VAL A 27 17.724 7.569 5.681 1.00 0.00 H new ATOM 0 HG11 VAL A 27 19.636 8.591 4.520 1.00 0.00 H new ATOM 0 HG12 VAL A 27 18.094 8.974 3.719 1.00 0.00 H new ATOM 0 HG13 VAL A 27 18.900 10.197 4.730 1.00 0.00 H new ATOM 0 HG21 VAL A 27 19.718 8.233 6.963 1.00 0.00 H new ATOM 0 HG22 VAL A 27 18.984 9.824 7.274 1.00 0.00 H new ATOM 0 HG23 VAL A 27 18.235 8.353 7.940 1.00 0.00 H new ATOM 401 N CYS A 28 15.267 7.462 6.639 1.00 0.00 N ATOM 402 CA CYS A 28 14.428 6.661 7.523 1.00 0.00 C ATOM 403 C CYS A 28 15.280 5.753 8.406 1.00 0.00 C ATOM 404 O CYS A 28 16.251 5.154 7.945 1.00 0.00 O ATOM 405 CB CYS A 28 13.447 5.820 6.705 1.00 0.00 C ATOM 406 SG CYS A 28 12.290 6.800 5.695 1.00 0.00 S ATOM 0 H CYS A 28 15.453 7.034 5.732 1.00 0.00 H new ATOM 0 HA CYS A 28 13.867 7.340 8.165 1.00 0.00 H new ATOM 0 HB2 CYS A 28 14.012 5.157 6.050 1.00 0.00 H new ATOM 0 HB3 CYS A 28 12.874 5.187 7.383 1.00 0.00 H new ATOM 411 N VAL A 29 14.908 5.657 9.679 1.00 0.00 N ATOM 412 CA VAL A 29 15.636 4.822 10.627 1.00 0.00 C ATOM 413 C VAL A 29 14.694 4.217 11.662 1.00 0.00 C ATOM 414 O VAL A 29 13.530 4.605 11.761 1.00 0.00 O ATOM 415 CB VAL A 29 16.733 5.623 11.353 1.00 0.00 C ATOM 416 CG1 VAL A 29 17.766 6.134 10.361 1.00 0.00 C ATOM 417 CG2 VAL A 29 16.121 6.773 12.139 1.00 0.00 C ATOM 0 H VAL A 29 14.107 6.147 10.077 1.00 0.00 H new ATOM 0 HA VAL A 29 16.102 4.022 10.052 1.00 0.00 H new ATOM 0 HB VAL A 29 17.237 4.960 12.056 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.533 6.698 10.892 1.00 0.00 H new ATOM 0 HG12 VAL A 29 18.226 5.290 9.848 1.00 0.00 H new ATOM 0 HG13 VAL A 29 17.280 6.782 9.631 1.00 0.00 H new ATOM 0 HG21 VAL A 29 16.910 7.328 12.646 1.00 0.00 H new ATOM 0 HG22 VAL A 29 15.590 7.438 11.457 1.00 0.00 H new ATOM 0 HG23 VAL A 29 15.424 6.378 12.878 1.00 0.00 H new