USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 215 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 CYS H1 : A 1 CYS N : A 31 SER C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 31 SER C :(NH2R) USER MOD Set 1.1: A 26 TYR OH : rot 180:sc= 0.407 USER MOD Set 1.2: A 31 SER OG : rot -73:sc= 1.33 USER MOD Single : A 1 CYS N :NH3+ 121:sc= 0.119 (180deg=-0.13) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot -56:sc= 0.342 USER MOD Single : A 13 THR OG1 : rot -109:sc= 0.804 USER MOD Single : A 19 SER OG : rot 25:sc= 0.0515 USER MOD Single : A 21 LYS NZ :NH3+ 155:sc= -0.138 (180deg=-0.562) USER MOD Single : A 22 ASN : amide:sc= -1.47 X(o=-1.5,f=-1.6!) USER MOD Single : A 23 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.17) USER MOD Single : A 28 ASN : amide:sc= -0.172 X(o=-0.17,f=-0.18) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.597 2.667 -4.482 1.00 0.00 N ATOM 2 CA CYS A 1 4.076 1.287 -4.502 1.00 0.00 C ATOM 3 C CYS A 1 3.456 0.524 -5.660 1.00 0.00 C ATOM 4 O CYS A 1 3.802 -0.625 -5.917 1.00 0.00 O ATOM 5 CB CYS A 1 3.736 0.578 -3.190 1.00 0.00 C ATOM 6 SG CYS A 1 4.332 1.446 -1.710 1.00 0.00 S ATOM 0 H3 CYS A 1 3.125 2.858 -3.575 1.00 0.00 H new ATOM 0 HA CYS A 1 5.159 1.311 -4.625 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.654 0.462 -3.121 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.164 -0.424 -3.208 1.00 0.00 H new ATOM 11 N GLY A 2 2.528 1.175 -6.350 1.00 0.00 N ATOM 12 CA GLY A 2 1.859 0.541 -7.471 1.00 0.00 C ATOM 13 C GLY A 2 0.947 -0.584 -7.022 1.00 0.00 C ATOM 14 O GLY A 2 0.799 -1.593 -7.705 1.00 0.00 O ATOM 0 H GLY A 2 2.227 2.130 -6.154 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.277 1.285 -8.015 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.604 0.150 -8.164 1.00 0.00 H new ATOM 18 N GLU A 3 0.329 -0.390 -5.866 1.00 0.00 N ATOM 19 CA GLU A 3 -0.586 -1.364 -5.294 1.00 0.00 C ATOM 20 C GLU A 3 -1.701 -0.607 -4.591 1.00 0.00 C ATOM 21 O GLU A 3 -1.551 0.584 -4.302 1.00 0.00 O ATOM 22 CB GLU A 3 0.144 -2.276 -4.299 1.00 0.00 C ATOM 23 CG GLU A 3 -0.568 -3.596 -4.041 1.00 0.00 C ATOM 24 CD GLU A 3 -0.096 -4.291 -2.779 1.00 0.00 C ATOM 25 OE1 GLU A 3 1.126 -4.491 -2.613 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.949 -4.646 -1.946 1.00 0.00 O ATOM 0 H GLU A 3 0.449 0.449 -5.298 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.995 -1.995 -6.083 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.146 -2.482 -4.676 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.262 -1.746 -3.354 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.641 -3.415 -3.969 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.413 -4.258 -4.893 1.00 0.00 H new ATOM 33 N SER A 4 -2.810 -1.266 -4.321 1.00 0.00 N ATOM 34 CA SER A 4 -3.917 -0.601 -3.659 1.00 0.00 C ATOM 35 C SER A 4 -4.645 -1.522 -2.687 1.00 0.00 C ATOM 36 O SER A 4 -5.002 -2.651 -3.024 1.00 0.00 O ATOM 37 CB SER A 4 -4.896 -0.047 -4.699 1.00 0.00 C ATOM 38 OG SER A 4 -5.365 -1.069 -5.563 1.00 0.00 O ATOM 0 H SER A 4 -2.969 -2.248 -4.546 1.00 0.00 H new ATOM 0 HA SER A 4 -3.502 0.221 -3.076 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.741 0.420 -4.193 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.406 0.730 -5.285 1.00 0.00 H new ATOM 0 HG SER A 4 -5.989 -0.686 -6.214 1.00 0.00 H new ATOM 44 N CYS A 5 -4.893 -1.002 -1.496 1.00 0.00 N ATOM 45 CA CYS A 5 -5.609 -1.718 -0.451 1.00 0.00 C ATOM 46 C CYS A 5 -7.103 -1.434 -0.572 1.00 0.00 C ATOM 47 O CYS A 5 -7.813 -1.285 0.420 1.00 0.00 O ATOM 48 CB CYS A 5 -5.095 -1.293 0.928 1.00 0.00 C ATOM 49 SG CYS A 5 -4.693 0.481 1.054 1.00 0.00 S ATOM 0 H CYS A 5 -4.601 -0.063 -1.224 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.439 -2.789 -0.566 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.848 -1.539 1.677 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.205 -1.875 1.168 1.00 0.00 H new ATOM 54 N ALA A 6 -7.553 -1.336 -1.816 1.00 0.00 N ATOM 55 CA ALA A 6 -8.950 -1.044 -2.128 1.00 0.00 C ATOM 56 C ALA A 6 -9.896 -2.117 -1.602 1.00 0.00 C ATOM 57 O ALA A 6 -11.013 -1.820 -1.190 1.00 0.00 O ATOM 58 CB ALA A 6 -9.125 -0.877 -3.629 1.00 0.00 C ATOM 0 H ALA A 6 -6.962 -1.456 -2.638 1.00 0.00 H new ATOM 0 HA ALA A 6 -9.209 -0.112 -1.625 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -10.170 -0.660 -3.852 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.501 -0.055 -3.979 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.830 -1.797 -4.134 1.00 0.00 H new ATOM 64 N MET A 7 -9.445 -3.356 -1.632 1.00 0.00 N ATOM 65 CA MET A 7 -10.259 -4.474 -1.165 1.00 0.00 C ATOM 66 C MET A 7 -10.037 -4.702 0.318 1.00 0.00 C ATOM 67 O MET A 7 -10.955 -4.609 1.129 1.00 0.00 O ATOM 68 CB MET A 7 -9.903 -5.747 -1.931 1.00 0.00 C ATOM 69 CG MET A 7 -10.854 -6.902 -1.666 1.00 0.00 C ATOM 70 SD MET A 7 -10.382 -8.407 -2.539 1.00 0.00 S ATOM 71 CE MET A 7 -11.687 -9.519 -2.022 1.00 0.00 C ATOM 0 H MET A 7 -8.521 -3.619 -1.974 1.00 0.00 H new ATOM 0 HA MET A 7 -11.307 -4.231 -1.340 1.00 0.00 H new ATOM 0 HB2 MET A 7 -9.898 -5.529 -2.999 1.00 0.00 H new ATOM 0 HB3 MET A 7 -8.891 -6.051 -1.663 1.00 0.00 H new ATOM 0 HG2 MET A 7 -10.885 -7.103 -0.595 1.00 0.00 H new ATOM 0 HG3 MET A 7 -11.861 -6.614 -1.966 1.00 0.00 H new ATOM 0 HE1 MET A 7 -11.535 -10.496 -2.480 1.00 0.00 H new ATOM 0 HE2 MET A 7 -11.670 -9.620 -0.937 1.00 0.00 H new ATOM 0 HE3 MET A 7 -12.651 -9.118 -2.334 1.00 0.00 H new ATOM 81 N ILE A 8 -8.799 -4.993 0.657 1.00 0.00 N ATOM 82 CA ILE A 8 -8.410 -5.226 2.037 1.00 0.00 C ATOM 83 C ILE A 8 -7.408 -4.170 2.469 1.00 0.00 C ATOM 84 O ILE A 8 -6.530 -3.803 1.694 1.00 0.00 O ATOM 85 CB ILE A 8 -7.803 -6.632 2.236 1.00 0.00 C ATOM 86 CG1 ILE A 8 -6.651 -6.871 1.250 1.00 0.00 C ATOM 87 CG2 ILE A 8 -8.877 -7.701 2.081 1.00 0.00 C ATOM 88 CD1 ILE A 8 -5.931 -8.187 1.458 1.00 0.00 C ATOM 0 H ILE A 8 -8.034 -5.075 -0.012 1.00 0.00 H new ATOM 0 HA ILE A 8 -9.308 -5.164 2.651 1.00 0.00 H new ATOM 0 HB ILE A 8 -7.400 -6.693 3.247 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.043 -6.839 0.233 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.933 -6.056 1.341 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -8.433 -8.686 2.224 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -9.658 -7.543 2.825 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -9.310 -7.640 1.083 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.131 -8.284 0.724 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.508 -8.216 2.462 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.635 -9.010 1.338 1.00 0.00 H new ATOM 100 N SER A 9 -7.547 -3.677 3.692 1.00 0.00 N ATOM 101 CA SER A 9 -6.655 -2.645 4.219 1.00 0.00 C ATOM 102 C SER A 9 -5.294 -3.230 4.605 1.00 0.00 C ATOM 103 O SER A 9 -4.763 -2.954 5.681 1.00 0.00 O ATOM 104 CB SER A 9 -7.310 -1.956 5.419 1.00 0.00 C ATOM 105 OG SER A 9 -6.554 -0.840 5.858 1.00 0.00 O ATOM 0 H SER A 9 -8.273 -3.975 4.344 1.00 0.00 H new ATOM 0 HA SER A 9 -6.483 -1.906 3.436 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.315 -1.632 5.149 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.414 -2.670 6.236 1.00 0.00 H new ATOM 0 HG SER A 9 -5.638 -1.124 6.058 1.00 0.00 H new ATOM 111 N PHE A 10 -4.738 -4.018 3.707 1.00 0.00 N ATOM 112 CA PHE A 10 -3.440 -4.633 3.898 1.00 0.00 C ATOM 113 C PHE A 10 -2.800 -4.849 2.540 1.00 0.00 C ATOM 114 O PHE A 10 -3.342 -5.565 1.698 1.00 0.00 O ATOM 115 CB PHE A 10 -3.564 -5.964 4.644 1.00 0.00 C ATOM 116 CG PHE A 10 -2.250 -6.667 4.843 1.00 0.00 C ATOM 117 CD1 PHE A 10 -1.176 -6.008 5.420 1.00 0.00 C ATOM 118 CD2 PHE A 10 -2.090 -7.987 4.453 1.00 0.00 C ATOM 119 CE1 PHE A 10 0.033 -6.652 5.604 1.00 0.00 C ATOM 120 CE2 PHE A 10 -0.884 -8.636 4.633 1.00 0.00 C ATOM 121 CZ PHE A 10 0.179 -7.968 5.209 1.00 0.00 C ATOM 0 H PHE A 10 -5.178 -4.251 2.817 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.818 -3.974 4.504 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.021 -5.784 5.617 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.237 -6.619 4.091 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.285 -4.979 5.730 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.918 -8.515 4.003 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.862 -6.128 6.056 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -0.772 -9.665 4.324 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.123 -8.474 5.350 1.00 0.00 H new ATOM 131 N CYS A 11 -1.668 -4.215 2.331 1.00 0.00 N ATOM 132 CA CYS A 11 -0.961 -4.319 1.073 1.00 0.00 C ATOM 133 C CYS A 11 0.049 -5.453 1.113 1.00 0.00 C ATOM 134 O CYS A 11 0.629 -5.746 2.159 1.00 0.00 O ATOM 135 CB CYS A 11 -0.252 -3.003 0.756 1.00 0.00 C ATOM 136 SG CYS A 11 -1.350 -1.549 0.730 1.00 0.00 S ATOM 0 H CYS A 11 -1.214 -3.617 3.022 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.689 -4.531 0.290 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.532 -2.839 1.495 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.238 -3.092 -0.214 1.00 0.00 H new ATOM 141 N PHE A 12 0.280 -6.072 -0.030 1.00 0.00 N ATOM 142 CA PHE A 12 1.248 -7.149 -0.123 1.00 0.00 C ATOM 143 C PHE A 12 2.637 -6.571 0.105 1.00 0.00 C ATOM 144 O PHE A 12 3.465 -7.146 0.813 1.00 0.00 O ATOM 145 CB PHE A 12 1.175 -7.841 -1.490 1.00 0.00 C ATOM 146 CG PHE A 12 -0.079 -8.648 -1.708 1.00 0.00 C ATOM 147 CD1 PHE A 12 -1.331 -8.057 -1.626 1.00 0.00 C ATOM 148 CD2 PHE A 12 0.000 -9.998 -2.002 1.00 0.00 C ATOM 149 CE1 PHE A 12 -2.479 -8.799 -1.832 1.00 0.00 C ATOM 150 CE2 PHE A 12 -1.143 -10.746 -2.209 1.00 0.00 C ATOM 151 CZ PHE A 12 -2.385 -10.146 -2.123 1.00 0.00 C ATOM 0 H PHE A 12 -0.190 -5.847 -0.907 1.00 0.00 H new ATOM 0 HA PHE A 12 1.026 -7.900 0.635 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.247 -7.085 -2.272 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.039 -8.496 -1.599 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.410 -7.004 -1.398 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.968 -10.473 -2.071 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.448 -8.326 -1.766 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.066 -11.799 -2.438 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.280 -10.729 -2.283 1.00 0.00 H new ATOM 161 N THR A 13 2.873 -5.411 -0.493 1.00 0.00 N ATOM 162 CA THR A 13 4.147 -4.722 -0.364 1.00 0.00 C ATOM 163 C THR A 13 4.239 -3.958 0.967 1.00 0.00 C ATOM 164 O THR A 13 5.237 -3.287 1.242 1.00 0.00 O ATOM 165 CB THR A 13 4.372 -3.754 -1.553 1.00 0.00 C ATOM 166 OG1 THR A 13 5.676 -3.165 -1.487 1.00 0.00 O ATOM 167 CG2 THR A 13 3.317 -2.658 -1.573 1.00 0.00 C ATOM 0 H THR A 13 2.192 -4.925 -1.076 1.00 0.00 H new ATOM 0 HA THR A 13 4.931 -5.479 -0.375 1.00 0.00 H new ATOM 0 HB THR A 13 4.290 -4.336 -2.471 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.596 -2.219 -1.243 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.499 -1.993 -2.417 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.328 -3.106 -1.671 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.367 -2.088 -0.645 1.00 0.00 H new ATOM 175 N GLU A 14 3.206 -4.071 1.801 1.00 0.00 N ATOM 176 CA GLU A 14 3.201 -3.392 3.099 1.00 0.00 C ATOM 177 C GLU A 14 4.308 -3.954 3.984 1.00 0.00 C ATOM 178 O GLU A 14 5.001 -3.217 4.678 1.00 0.00 O ATOM 179 CB GLU A 14 1.840 -3.544 3.786 1.00 0.00 C ATOM 180 CG GLU A 14 1.586 -2.516 4.877 1.00 0.00 C ATOM 181 CD GLU A 14 0.189 -1.931 4.808 1.00 0.00 C ATOM 182 OE1 GLU A 14 -0.637 -2.453 4.034 1.00 0.00 O ATOM 183 OE2 GLU A 14 -0.081 -0.940 5.521 1.00 0.00 O ATOM 0 H GLU A 14 2.369 -4.620 1.605 1.00 0.00 H new ATOM 0 HA GLU A 14 3.382 -2.330 2.936 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.054 -3.465 3.035 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.770 -4.543 4.217 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.734 -2.981 5.852 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.318 -1.713 4.792 1.00 0.00 H new ATOM 190 N VAL A 15 4.477 -5.268 3.929 1.00 0.00 N ATOM 191 CA VAL A 15 5.508 -5.949 4.708 1.00 0.00 C ATOM 192 C VAL A 15 6.903 -5.513 4.253 1.00 0.00 C ATOM 193 O VAL A 15 7.855 -5.517 5.032 1.00 0.00 O ATOM 194 CB VAL A 15 5.381 -7.483 4.576 1.00 0.00 C ATOM 195 CG1 VAL A 15 6.353 -8.196 5.507 1.00 0.00 C ATOM 196 CG2 VAL A 15 3.952 -7.929 4.850 1.00 0.00 C ATOM 0 H VAL A 15 3.911 -5.889 3.350 1.00 0.00 H new ATOM 0 HA VAL A 15 5.367 -5.673 5.753 1.00 0.00 H new ATOM 0 HB VAL A 15 5.636 -7.754 3.552 1.00 0.00 H new ATOM 0 HG11 VAL A 15 6.242 -9.274 5.393 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.374 -7.908 5.257 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.140 -7.916 6.539 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.884 -9.012 4.752 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.667 -7.638 5.861 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.280 -7.457 4.134 1.00 0.00 H new ATOM 206 N ILE A 16 7.009 -5.146 2.982 1.00 0.00 N ATOM 207 CA ILE A 16 8.274 -4.711 2.402 1.00 0.00 C ATOM 208 C ILE A 16 8.685 -3.341 2.929 1.00 0.00 C ATOM 209 O ILE A 16 9.870 -3.048 3.090 1.00 0.00 O ATOM 210 CB ILE A 16 8.195 -4.671 0.857 1.00 0.00 C ATOM 211 CG1 ILE A 16 7.740 -6.027 0.306 1.00 0.00 C ATOM 212 CG2 ILE A 16 9.536 -4.274 0.253 1.00 0.00 C ATOM 213 CD1 ILE A 16 8.662 -7.177 0.660 1.00 0.00 C ATOM 0 H ILE A 16 6.226 -5.141 2.328 1.00 0.00 H new ATOM 0 HA ILE A 16 9.029 -5.439 2.698 1.00 0.00 H new ATOM 0 HB ILE A 16 7.459 -3.917 0.576 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.742 -6.245 0.685 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.661 -5.959 -0.779 1.00 0.00 H new ATOM 0 HG21 ILE A 16 9.454 -4.253 -0.834 1.00 0.00 H new ATOM 0 HG22 ILE A 16 9.819 -3.285 0.614 1.00 0.00 H new ATOM 0 HG23 ILE A 16 10.296 -4.999 0.546 1.00 0.00 H new ATOM 0 HD11 ILE A 16 8.271 -8.101 0.234 1.00 0.00 H new ATOM 0 HD12 ILE A 16 9.656 -6.984 0.257 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.722 -7.274 1.744 1.00 0.00 H new ATOM 225 N GLY A 17 7.697 -2.510 3.192 1.00 0.00 N ATOM 226 CA GLY A 17 7.965 -1.176 3.695 1.00 0.00 C ATOM 227 C GLY A 17 6.817 -0.224 3.435 1.00 0.00 C ATOM 228 O GLY A 17 6.698 0.814 4.087 1.00 0.00 O ATOM 0 H GLY A 17 6.709 -2.731 3.068 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.157 -1.226 4.767 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.869 -0.788 3.226 1.00 0.00 H new ATOM 232 N CYS A 18 5.979 -0.573 2.469 1.00 0.00 N ATOM 233 CA CYS A 18 4.834 0.250 2.107 1.00 0.00 C ATOM 234 C CYS A 18 3.762 0.214 3.188 1.00 0.00 C ATOM 235 O CYS A 18 3.832 -0.584 4.114 1.00 0.00 O ATOM 236 CB CYS A 18 4.235 -0.227 0.789 1.00 0.00 C ATOM 237 SG CYS A 18 5.315 0.022 -0.653 1.00 0.00 S ATOM 0 H CYS A 18 6.072 -1.427 1.919 1.00 0.00 H new ATOM 0 HA CYS A 18 5.187 1.276 2.000 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.998 -1.288 0.873 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.294 0.297 0.619 1.00 0.00 H new ATOM 242 N SER A 19 2.772 1.076 3.051 1.00 0.00 N ATOM 243 CA SER A 19 1.680 1.139 4.001 1.00 0.00 C ATOM 244 C SER A 19 0.413 1.614 3.297 1.00 0.00 C ATOM 245 O SER A 19 0.469 2.463 2.397 1.00 0.00 O ATOM 246 CB SER A 19 2.033 2.070 5.165 1.00 0.00 C ATOM 247 OG SER A 19 1.053 2.011 6.188 1.00 0.00 O ATOM 0 H SER A 19 2.703 1.746 2.285 1.00 0.00 H new ATOM 0 HA SER A 19 1.505 0.143 4.408 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.005 1.793 5.573 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.120 3.094 4.801 1.00 0.00 H new ATOM 0 HG SER A 19 0.594 1.146 6.152 1.00 0.00 H new ATOM 253 N CYS A 20 -0.719 1.052 3.698 1.00 0.00 N ATOM 254 CA CYS A 20 -2.005 1.404 3.117 1.00 0.00 C ATOM 255 C CYS A 20 -2.359 2.851 3.446 1.00 0.00 C ATOM 256 O CYS A 20 -2.244 3.286 4.596 1.00 0.00 O ATOM 257 CB CYS A 20 -3.094 0.460 3.637 1.00 0.00 C ATOM 258 SG CYS A 20 -4.774 0.857 3.045 1.00 0.00 S ATOM 0 H CYS A 20 -0.771 0.344 4.430 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.939 1.301 2.034 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.848 -0.559 3.340 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.090 0.484 4.727 1.00 0.00 H new ATOM 263 N LYS A 21 -2.780 3.604 2.441 1.00 0.00 N ATOM 264 CA LYS A 21 -3.134 4.993 2.642 1.00 0.00 C ATOM 265 C LYS A 21 -4.211 5.398 1.650 1.00 0.00 C ATOM 266 O LYS A 21 -3.986 5.367 0.449 1.00 0.00 O ATOM 267 CB LYS A 21 -1.893 5.871 2.470 1.00 0.00 C ATOM 268 CG LYS A 21 -1.913 7.134 3.311 1.00 0.00 C ATOM 269 CD LYS A 21 -0.626 7.923 3.149 1.00 0.00 C ATOM 270 CE LYS A 21 -0.440 8.925 4.276 1.00 0.00 C ATOM 271 NZ LYS A 21 -0.282 8.248 5.596 1.00 0.00 N ATOM 0 H LYS A 21 -2.883 3.274 1.482 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.521 5.126 3.652 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.009 5.288 2.728 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.798 6.147 1.420 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.761 7.754 3.021 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.053 6.873 4.360 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.221 7.238 3.127 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.637 8.447 2.193 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.437 9.540 4.075 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.298 9.596 4.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.245 8.868 6.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.220 8.046 5.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.240 7.357 5.469 1.00 0.00 H new ATOM 285 N ASN A 22 -5.384 5.757 2.170 1.00 0.00 N ATOM 286 CA ASN A 22 -6.541 6.162 1.355 1.00 0.00 C ATOM 287 C ASN A 22 -6.777 5.220 0.168 1.00 0.00 C ATOM 288 O ASN A 22 -7.029 5.664 -0.951 1.00 0.00 O ATOM 289 CB ASN A 22 -6.459 7.642 0.905 1.00 0.00 C ATOM 290 CG ASN A 22 -5.236 8.003 0.069 1.00 0.00 C ATOM 291 OD1 ASN A 22 -5.055 7.526 -1.047 1.00 0.00 O ATOM 292 ND2 ASN A 22 -4.395 8.876 0.603 1.00 0.00 N ATOM 0 H ASN A 22 -5.565 5.777 3.174 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.412 6.078 2.005 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.354 7.880 0.330 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.472 8.275 1.792 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.568 9.171 0.084 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.575 9.254 1.533 1.00 0.00 H new ATOM 299 N LYS A 23 -6.717 3.909 0.449 1.00 0.00 N ATOM 300 CA LYS A 23 -6.945 2.854 -0.550 1.00 0.00 C ATOM 301 C LYS A 23 -5.707 2.563 -1.417 1.00 0.00 C ATOM 302 O LYS A 23 -5.640 1.520 -2.066 1.00 0.00 O ATOM 303 CB LYS A 23 -8.201 3.177 -1.404 1.00 0.00 C ATOM 304 CG LYS A 23 -8.232 2.566 -2.801 1.00 0.00 C ATOM 305 CD LYS A 23 -7.562 3.472 -3.827 1.00 0.00 C ATOM 306 CE LYS A 23 -7.543 2.837 -5.208 1.00 0.00 C ATOM 307 NZ LYS A 23 -8.916 2.579 -5.720 1.00 0.00 N ATOM 0 H LYS A 23 -6.508 3.550 1.380 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.134 1.929 -0.005 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -9.083 2.838 -0.861 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.283 4.260 -1.500 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.730 1.599 -2.786 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.265 2.384 -3.096 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.090 4.425 -3.871 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.541 3.688 -3.511 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -7.014 3.491 -5.901 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.988 1.900 -5.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.867 2.306 -6.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.352 1.810 -5.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.490 3.441 -5.623 1.00 0.00 H new ATOM 321 N VAL A 24 -4.725 3.450 -1.432 1.00 0.00 N ATOM 322 CA VAL A 24 -3.530 3.208 -2.235 1.00 0.00 C ATOM 323 C VAL A 24 -2.306 2.928 -1.355 1.00 0.00 C ATOM 324 O VAL A 24 -2.116 3.542 -0.309 1.00 0.00 O ATOM 325 CB VAL A 24 -3.246 4.377 -3.209 1.00 0.00 C ATOM 326 CG1 VAL A 24 -2.825 5.637 -2.468 1.00 0.00 C ATOM 327 CG2 VAL A 24 -2.202 3.976 -4.240 1.00 0.00 C ATOM 0 H VAL A 24 -4.726 4.327 -0.911 1.00 0.00 H new ATOM 0 HA VAL A 24 -3.727 2.317 -2.832 1.00 0.00 H new ATOM 0 HB VAL A 24 -4.175 4.604 -3.732 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.635 6.435 -3.186 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.621 5.943 -1.789 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.918 5.438 -1.898 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -2.017 4.812 -4.915 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.275 3.707 -3.734 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -2.565 3.122 -4.812 1.00 0.00 H new ATOM 337 N CYS A 25 -1.491 1.976 -1.780 1.00 0.00 N ATOM 338 CA CYS A 25 -0.297 1.602 -1.032 1.00 0.00 C ATOM 339 C CYS A 25 0.871 2.526 -1.373 1.00 0.00 C ATOM 340 O CYS A 25 1.298 2.609 -2.535 1.00 0.00 O ATOM 341 CB CYS A 25 0.068 0.154 -1.339 1.00 0.00 C ATOM 342 SG CYS A 25 -1.345 -0.988 -1.216 1.00 0.00 S ATOM 0 H CYS A 25 -1.633 1.446 -2.640 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.507 1.702 0.033 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.485 0.097 -2.344 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.849 -0.170 -0.651 1.00 0.00 H new ATOM 347 N TYR A 26 1.387 3.213 -0.360 1.00 0.00 N ATOM 348 CA TYR A 26 2.506 4.137 -0.540 1.00 0.00 C ATOM 349 C TYR A 26 3.599 3.895 0.488 1.00 0.00 C ATOM 350 O TYR A 26 3.343 3.388 1.578 1.00 0.00 O ATOM 351 CB TYR A 26 2.040 5.594 -0.426 1.00 0.00 C ATOM 352 CG TYR A 26 1.622 6.232 -1.735 1.00 0.00 C ATOM 353 CD1 TYR A 26 0.820 5.560 -2.644 1.00 0.00 C ATOM 354 CD2 TYR A 26 2.047 7.514 -2.060 1.00 0.00 C ATOM 355 CE1 TYR A 26 0.454 6.143 -3.840 1.00 0.00 C ATOM 356 CE2 TYR A 26 1.682 8.106 -3.254 1.00 0.00 C ATOM 357 CZ TYR A 26 0.887 7.414 -4.140 1.00 0.00 C ATOM 358 OH TYR A 26 0.528 7.990 -5.337 1.00 0.00 O ATOM 0 H TYR A 26 1.048 3.148 0.600 1.00 0.00 H new ATOM 0 HA TYR A 26 2.906 3.956 -1.538 1.00 0.00 H new ATOM 0 HB2 TYR A 26 1.201 5.639 0.268 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.846 6.185 0.009 1.00 0.00 H new ATOM 0 HD1 TYR A 26 0.476 4.563 -2.412 1.00 0.00 H new ATOM 0 HD2 TYR A 26 2.673 8.057 -1.368 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -0.170 5.604 -4.538 1.00 0.00 H new ATOM 0 HE2 TYR A 26 2.018 9.105 -3.491 1.00 0.00 H new ATOM 0 HH TYR A 26 0.913 8.889 -5.396 1.00 0.00 H new ATOM 368 N LEU A 27 4.808 4.300 0.140 1.00 0.00 N ATOM 369 CA LEU A 27 5.954 4.180 1.025 1.00 0.00 C ATOM 370 C LEU A 27 6.718 5.494 1.007 1.00 0.00 C ATOM 371 O LEU A 27 7.285 5.878 -0.007 1.00 0.00 O ATOM 372 CB LEU A 27 6.878 3.002 0.641 1.00 0.00 C ATOM 373 CG LEU A 27 7.811 3.196 -0.568 1.00 0.00 C ATOM 374 CD1 LEU A 27 8.908 2.144 -0.555 1.00 0.00 C ATOM 375 CD2 LEU A 27 7.047 3.123 -1.878 1.00 0.00 C ATOM 0 H LEU A 27 5.023 4.721 -0.764 1.00 0.00 H new ATOM 0 HA LEU A 27 5.593 3.966 2.031 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.495 2.762 1.507 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.251 2.132 0.446 1.00 0.00 H new ATOM 0 HG LEU A 27 8.255 4.188 -0.489 1.00 0.00 H new ATOM 0 HD11 LEU A 27 9.562 2.290 -1.414 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.489 2.235 0.363 1.00 0.00 H new ATOM 0 HD13 LEU A 27 8.461 1.151 -0.604 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.737 3.264 -2.710 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.567 2.148 -1.966 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.287 3.904 -1.900 1.00 0.00 H new ATOM 387 N ASN A 28 6.685 6.200 2.126 1.00 0.00 N ATOM 388 CA ASN A 28 7.348 7.502 2.245 1.00 0.00 C ATOM 389 C ASN A 28 6.854 8.443 1.140 1.00 0.00 C ATOM 390 O ASN A 28 7.636 9.128 0.484 1.00 0.00 O ATOM 391 CB ASN A 28 8.875 7.343 2.183 1.00 0.00 C ATOM 392 CG ASN A 28 9.613 8.606 2.595 1.00 0.00 C ATOM 393 OD1 ASN A 28 9.461 9.090 3.714 1.00 0.00 O ATOM 394 ND2 ASN A 28 10.418 9.147 1.692 1.00 0.00 N ATOM 0 H ASN A 28 6.205 5.896 2.973 1.00 0.00 H new ATOM 0 HA ASN A 28 7.096 7.936 3.213 1.00 0.00 H new ATOM 0 HB2 ASN A 28 9.177 6.522 2.833 1.00 0.00 H new ATOM 0 HB3 ASN A 28 9.167 7.071 1.169 1.00 0.00 H new ATOM 0 HD21 ASN A 28 10.938 9.995 1.916 1.00 0.00 H new ATOM 0 HD22 ASN A 28 10.517 8.715 0.773 1.00 0.00 H new ATOM 401 N SER A 29 5.535 8.436 0.943 1.00 0.00 N ATOM 402 CA SER A 29 4.867 9.254 -0.072 1.00 0.00 C ATOM 403 C SER A 29 5.224 8.804 -1.495 1.00 0.00 C ATOM 404 O SER A 29 5.037 9.549 -2.455 1.00 0.00 O ATOM 405 CB SER A 29 5.203 10.735 0.128 1.00 0.00 C ATOM 406 OG SER A 29 4.887 11.147 1.450 1.00 0.00 O ATOM 0 H SER A 29 4.895 7.858 1.487 1.00 0.00 H new ATOM 0 HA SER A 29 3.793 9.118 0.051 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.262 10.902 -0.067 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.647 11.339 -0.589 1.00 0.00 H new ATOM 0 HG SER A 29 5.110 12.095 1.559 1.00 0.00 H new ATOM 412 N ILE A 30 5.709 7.576 -1.624 1.00 0.00 N ATOM 413 CA ILE A 30 6.063 7.020 -2.925 1.00 0.00 C ATOM 414 C ILE A 30 5.048 5.949 -3.319 1.00 0.00 C ATOM 415 O ILE A 30 4.666 5.120 -2.495 1.00 0.00 O ATOM 416 CB ILE A 30 7.485 6.411 -2.911 1.00 0.00 C ATOM 417 CG1 ILE A 30 8.513 7.476 -2.514 1.00 0.00 C ATOM 418 CG2 ILE A 30 7.830 5.822 -4.275 1.00 0.00 C ATOM 419 CD1 ILE A 30 9.919 6.936 -2.356 1.00 0.00 C ATOM 0 H ILE A 30 5.867 6.943 -0.840 1.00 0.00 H new ATOM 0 HA ILE A 30 6.050 7.830 -3.655 1.00 0.00 H new ATOM 0 HB ILE A 30 7.510 5.608 -2.174 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.518 8.263 -3.269 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.202 7.936 -1.576 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.834 5.399 -4.245 1.00 0.00 H new ATOM 0 HG22 ILE A 30 7.113 5.040 -4.525 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.789 6.606 -5.031 1.00 0.00 H new ATOM 0 HD11 ILE A 30 10.591 7.747 -2.074 1.00 0.00 H new ATOM 0 HD12 ILE A 30 9.930 6.170 -1.580 1.00 0.00 H new ATOM 0 HD13 ILE A 30 10.250 6.502 -3.299 1.00 0.00 H new ATOM 431 N SER A 31 4.601 5.982 -4.566 1.00 0.00 N ATOM 432 CA SER A 31 3.622 5.025 -5.062 1.00 0.00 C ATOM 433 C SER A 31 4.221 3.625 -5.157 1.00 0.00 C ATOM 434 O SER A 31 5.226 3.416 -5.836 1.00 0.00 O ATOM 435 CB SER A 31 3.127 5.477 -6.436 1.00 0.00 C ATOM 436 OG SER A 31 2.967 6.887 -6.473 1.00 0.00 O ATOM 0 H SER A 31 4.904 6.667 -5.258 1.00 0.00 H new ATOM 0 HA SER A 31 2.787 4.985 -4.363 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.836 5.166 -7.204 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.178 4.992 -6.664 1.00 0.00 H new ATOM 0 HG SER A 31 2.176 7.140 -5.953 1.00 0.00 H new