USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=9 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 22 ASN : amide:sc= -0.829 K(o=-0.75,f=-0.2) USER MOD Set 1.2: A 26 TYR OH : rot -176:sc= 0.0774 USER MOD Single : A 1 CYS N :NH3+ 121:sc= 0.273 (180deg=-0.0746) 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 -54:sc= 0.407 USER MOD Single : A 13 THR OG1 : rot -102:sc= 0.851 USER MOD Single : A 19 SER OG : rot 180:sc=-0.00815 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 133:sc= -0.0142 (180deg=-0.157) USER MOD Single : A 28 ASN : amide:sc= -0.134 X(o=-0.13,f=-0.14) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.523 2.623 -4.354 1.00 0.00 N ATOM 2 CA CYS A 1 4.098 1.282 -4.386 1.00 0.00 C ATOM 3 C CYS A 1 3.475 0.459 -5.504 1.00 0.00 C ATOM 4 O CYS A 1 3.742 -0.732 -5.634 1.00 0.00 O ATOM 5 CB CYS A 1 3.884 0.581 -3.045 1.00 0.00 C ATOM 6 SG CYS A 1 4.684 1.420 -1.642 1.00 0.00 S ATOM 0 H3 CYS A 1 3.086 2.791 -3.425 1.00 0.00 H new ATOM 0 HA CYS A 1 5.168 1.374 -4.573 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.814 0.508 -2.850 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.266 -0.438 -3.113 1.00 0.00 H new ATOM 11 N GLY A 2 2.648 1.115 -6.313 1.00 0.00 N ATOM 12 CA GLY A 2 1.995 0.437 -7.421 1.00 0.00 C ATOM 13 C GLY A 2 1.065 -0.667 -6.957 1.00 0.00 C ATOM 14 O GLY A 2 0.961 -1.713 -7.590 1.00 0.00 O ATOM 0 H GLY A 2 2.418 2.104 -6.222 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.429 1.163 -8.005 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.752 0.016 -8.083 1.00 0.00 H new ATOM 18 N GLU A 3 0.385 -0.415 -5.850 1.00 0.00 N ATOM 19 CA GLU A 3 -0.552 -1.368 -5.279 1.00 0.00 C ATOM 20 C GLU A 3 -1.647 -0.592 -4.568 1.00 0.00 C ATOM 21 O GLU A 3 -1.470 0.593 -4.267 1.00 0.00 O ATOM 22 CB GLU A 3 0.156 -2.302 -4.291 1.00 0.00 C ATOM 23 CG GLU A 3 -0.573 -3.619 -4.067 1.00 0.00 C ATOM 24 CD GLU A 3 -0.150 -4.319 -2.791 1.00 0.00 C ATOM 25 OE1 GLU A 3 1.064 -4.499 -2.568 1.00 0.00 O ATOM 26 OE2 GLU A 3 -1.036 -4.697 -2.004 1.00 0.00 O ATOM 0 H GLU A 3 0.467 0.454 -5.323 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.977 -1.982 -6.073 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.161 -2.511 -4.658 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.266 -1.790 -3.335 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.647 -3.433 -4.034 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.389 -4.279 -4.915 1.00 0.00 H new ATOM 33 N SER A 4 -2.769 -1.233 -4.301 1.00 0.00 N ATOM 34 CA SER A 4 -3.864 -0.557 -3.630 1.00 0.00 C ATOM 35 C SER A 4 -4.612 -1.487 -2.686 1.00 0.00 C ATOM 36 O SER A 4 -4.976 -2.606 -3.048 1.00 0.00 O ATOM 37 CB SER A 4 -4.826 0.039 -4.663 1.00 0.00 C ATOM 38 OG SER A 4 -5.321 -0.955 -5.542 1.00 0.00 O ATOM 0 H SER A 4 -2.946 -2.210 -4.535 1.00 0.00 H new ATOM 0 HA SER A 4 -3.438 0.246 -3.028 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.659 0.521 -4.151 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.314 0.811 -5.236 1.00 0.00 H new ATOM 0 HG SER A 4 -5.933 -0.545 -6.188 1.00 0.00 H new ATOM 44 N CYS A 5 -4.870 -0.987 -1.489 1.00 0.00 N ATOM 45 CA CYS A 5 -5.606 -1.715 -0.466 1.00 0.00 C ATOM 46 C CYS A 5 -7.095 -1.419 -0.605 1.00 0.00 C ATOM 47 O CYS A 5 -7.820 -1.281 0.379 1.00 0.00 O ATOM 48 CB CYS A 5 -5.101 -1.316 0.924 1.00 0.00 C ATOM 49 SG CYS A 5 -4.674 0.451 1.077 1.00 0.00 S ATOM 0 H CYS A 5 -4.572 -0.056 -1.196 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.447 -2.786 -0.593 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.866 -1.560 1.661 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.223 -1.914 1.166 1.00 0.00 H new ATOM 54 N ALA A 6 -7.527 -1.303 -1.854 1.00 0.00 N ATOM 55 CA ALA A 6 -8.916 -1.001 -2.185 1.00 0.00 C ATOM 56 C ALA A 6 -9.871 -2.096 -1.728 1.00 0.00 C ATOM 57 O ALA A 6 -11.026 -1.829 -1.409 1.00 0.00 O ATOM 58 CB ALA A 6 -9.057 -0.778 -3.683 1.00 0.00 C ATOM 0 H ALA A 6 -6.924 -1.416 -2.669 1.00 0.00 H new ATOM 0 HA ALA A 6 -9.187 -0.091 -1.650 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -10.097 -0.553 -3.921 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.426 0.057 -3.987 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.749 -1.678 -4.215 1.00 0.00 H new ATOM 64 N MET A 7 -9.387 -3.323 -1.715 1.00 0.00 N ATOM 65 CA MET A 7 -10.204 -4.462 -1.308 1.00 0.00 C ATOM 66 C MET A 7 -10.107 -4.669 0.189 1.00 0.00 C ATOM 67 O MET A 7 -11.104 -4.658 0.909 1.00 0.00 O ATOM 68 CB MET A 7 -9.740 -5.727 -2.025 1.00 0.00 C ATOM 69 CG MET A 7 -10.681 -6.910 -1.845 1.00 0.00 C ATOM 70 SD MET A 7 -10.085 -8.400 -2.667 1.00 0.00 S ATOM 71 CE MET A 7 -11.391 -9.555 -2.257 1.00 0.00 C ATOM 0 H MET A 7 -8.432 -3.562 -1.981 1.00 0.00 H new ATOM 0 HA MET A 7 -11.240 -4.255 -1.576 1.00 0.00 H new ATOM 0 HB2 MET A 7 -9.637 -5.514 -3.089 1.00 0.00 H new ATOM 0 HB3 MET A 7 -8.751 -6.001 -1.657 1.00 0.00 H new ATOM 0 HG2 MET A 7 -10.806 -7.112 -0.781 1.00 0.00 H new ATOM 0 HG3 MET A 7 -11.664 -6.651 -2.238 1.00 0.00 H new ATOM 0 HE1 MET A 7 -11.168 -10.528 -2.695 1.00 0.00 H new ATOM 0 HE2 MET A 7 -11.463 -9.653 -1.174 1.00 0.00 H new ATOM 0 HE3 MET A 7 -12.338 -9.188 -2.652 1.00 0.00 H new ATOM 81 N ILE A 8 -8.886 -4.848 0.643 1.00 0.00 N ATOM 82 CA ILE A 8 -8.604 -5.049 2.055 1.00 0.00 C ATOM 83 C ILE A 8 -7.512 -4.088 2.491 1.00 0.00 C ATOM 84 O ILE A 8 -6.625 -3.770 1.704 1.00 0.00 O ATOM 85 CB ILE A 8 -8.174 -6.506 2.391 1.00 0.00 C ATOM 86 CG1 ILE A 8 -6.834 -6.882 1.727 1.00 0.00 C ATOM 87 CG2 ILE A 8 -9.264 -7.493 1.997 1.00 0.00 C ATOM 88 CD1 ILE A 8 -6.907 -7.110 0.228 1.00 0.00 C ATOM 0 H ILE A 8 -8.058 -4.859 0.047 1.00 0.00 H new ATOM 0 HA ILE A 8 -9.531 -4.858 2.596 1.00 0.00 H new ATOM 0 HB ILE A 8 -8.027 -6.559 3.470 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.112 -6.090 1.925 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.452 -7.787 2.200 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -8.943 -8.506 2.240 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -10.179 -7.261 2.542 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -9.452 -7.419 0.926 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.918 -7.369 -0.149 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -7.601 -7.924 0.017 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.255 -6.201 -0.262 1.00 0.00 H new ATOM 100 N SER A 9 -7.585 -3.623 3.731 1.00 0.00 N ATOM 101 CA SER A 9 -6.601 -2.686 4.269 1.00 0.00 C ATOM 102 C SER A 9 -5.291 -3.398 4.605 1.00 0.00 C ATOM 103 O SER A 9 -4.752 -3.266 5.704 1.00 0.00 O ATOM 104 CB SER A 9 -7.169 -1.984 5.508 1.00 0.00 C ATOM 105 OG SER A 9 -6.276 -1.004 6.006 1.00 0.00 O ATOM 0 H SER A 9 -8.320 -3.880 4.389 1.00 0.00 H new ATOM 0 HA SER A 9 -6.385 -1.937 3.507 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.121 -1.516 5.258 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.371 -2.722 6.285 1.00 0.00 H new ATOM 0 HG SER A 9 -5.399 -1.411 6.165 1.00 0.00 H new ATOM 111 N PHE A 10 -4.790 -4.142 3.637 1.00 0.00 N ATOM 112 CA PHE A 10 -3.548 -4.877 3.774 1.00 0.00 C ATOM 113 C PHE A 10 -2.898 -5.005 2.408 1.00 0.00 C ATOM 114 O PHE A 10 -3.453 -5.632 1.503 1.00 0.00 O ATOM 115 CB PHE A 10 -3.804 -6.263 4.375 1.00 0.00 C ATOM 116 CG PHE A 10 -2.581 -7.137 4.446 1.00 0.00 C ATOM 117 CD1 PHE A 10 -1.448 -6.715 5.125 1.00 0.00 C ATOM 118 CD2 PHE A 10 -2.565 -8.378 3.831 1.00 0.00 C ATOM 119 CE1 PHE A 10 -0.324 -7.516 5.187 1.00 0.00 C ATOM 120 CE2 PHE A 10 -1.443 -9.183 3.890 1.00 0.00 C ATOM 121 CZ PHE A 10 -0.321 -8.751 4.570 1.00 0.00 C ATOM 0 H PHE A 10 -5.237 -4.254 2.727 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.882 -4.338 4.447 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.210 -6.142 5.379 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.566 -6.769 3.782 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.444 -5.750 5.610 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.440 -8.721 3.299 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.553 -7.176 5.718 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.444 -10.148 3.405 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.557 -9.378 4.619 1.00 0.00 H new ATOM 131 N CYS A 11 -1.737 -4.403 2.266 1.00 0.00 N ATOM 132 CA CYS A 11 -1.006 -4.437 1.015 1.00 0.00 C ATOM 133 C CYS A 11 0.020 -5.556 1.027 1.00 0.00 C ATOM 134 O CYS A 11 0.588 -5.883 2.067 1.00 0.00 O ATOM 135 CB CYS A 11 -0.290 -3.107 0.770 1.00 0.00 C ATOM 136 SG CYS A 11 -1.377 -1.645 0.707 1.00 0.00 S ATOM 0 H CYS A 11 -1.274 -3.879 3.009 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.725 -4.612 0.215 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.448 -2.958 1.559 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.257 -3.174 -0.170 1.00 0.00 H new ATOM 141 N PHE A 12 0.283 -6.122 -0.132 1.00 0.00 N ATOM 142 CA PHE A 12 1.272 -7.175 -0.243 1.00 0.00 C ATOM 143 C PHE A 12 2.660 -6.575 -0.045 1.00 0.00 C ATOM 144 O PHE A 12 3.535 -7.174 0.579 1.00 0.00 O ATOM 145 CB PHE A 12 1.176 -7.860 -1.609 1.00 0.00 C ATOM 146 CG PHE A 12 2.126 -9.014 -1.781 1.00 0.00 C ATOM 147 CD1 PHE A 12 2.185 -10.027 -0.836 1.00 0.00 C ATOM 148 CD2 PHE A 12 2.958 -9.082 -2.887 1.00 0.00 C ATOM 149 CE1 PHE A 12 3.058 -11.088 -0.994 1.00 0.00 C ATOM 150 CE2 PHE A 12 3.832 -10.139 -3.049 1.00 0.00 C ATOM 151 CZ PHE A 12 3.882 -11.145 -2.100 1.00 0.00 C ATOM 0 H PHE A 12 -0.173 -5.872 -1.009 1.00 0.00 H new ATOM 0 HA PHE A 12 1.088 -7.927 0.524 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.156 -8.217 -1.755 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.370 -7.123 -2.388 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.543 -9.987 0.032 1.00 0.00 H new ATOM 0 HD2 PHE A 12 2.923 -8.300 -3.631 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.095 -11.872 -0.252 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.476 -10.180 -3.915 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.564 -11.973 -2.224 1.00 0.00 H new ATOM 161 N THR A 13 2.852 -5.386 -0.599 1.00 0.00 N ATOM 162 CA THR A 13 4.130 -4.694 -0.516 1.00 0.00 C ATOM 163 C THR A 13 4.309 -3.913 0.793 1.00 0.00 C ATOM 164 O THR A 13 5.372 -3.332 1.030 1.00 0.00 O ATOM 165 CB THR A 13 4.311 -3.738 -1.720 1.00 0.00 C ATOM 166 OG1 THR A 13 5.627 -3.167 -1.719 1.00 0.00 O ATOM 167 CG2 THR A 13 3.279 -2.622 -1.692 1.00 0.00 C ATOM 0 H THR A 13 2.133 -4.878 -1.114 1.00 0.00 H new ATOM 0 HA THR A 13 4.897 -5.469 -0.538 1.00 0.00 H new ATOM 0 HB THR A 13 4.172 -4.324 -2.628 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.586 -2.252 -1.370 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.430 -1.966 -2.549 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.278 -3.051 -1.735 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.389 -2.048 -0.772 1.00 0.00 H new ATOM 175 N GLU A 14 3.295 -3.878 1.654 1.00 0.00 N ATOM 176 CA GLU A 14 3.438 -3.131 2.904 1.00 0.00 C ATOM 177 C GLU A 14 4.373 -3.847 3.869 1.00 0.00 C ATOM 178 O GLU A 14 5.095 -3.208 4.626 1.00 0.00 O ATOM 179 CB GLU A 14 2.096 -2.816 3.573 1.00 0.00 C ATOM 180 CG GLU A 14 1.387 -3.998 4.194 1.00 0.00 C ATOM 181 CD GLU A 14 0.115 -3.572 4.893 1.00 0.00 C ATOM 182 OE1 GLU A 14 -0.730 -2.927 4.234 1.00 0.00 O ATOM 183 OE2 GLU A 14 -0.038 -3.874 6.090 1.00 0.00 O ATOM 0 H GLU A 14 2.395 -4.340 1.519 1.00 0.00 H new ATOM 0 HA GLU A 14 3.883 -2.172 2.637 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.262 -2.066 4.347 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.436 -2.367 2.831 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.152 -4.730 3.422 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.050 -4.488 4.907 1.00 0.00 H new ATOM 190 N VAL A 15 4.383 -5.175 3.818 1.00 0.00 N ATOM 191 CA VAL A 15 5.261 -5.958 4.680 1.00 0.00 C ATOM 192 C VAL A 15 6.726 -5.661 4.359 1.00 0.00 C ATOM 193 O VAL A 15 7.610 -5.854 5.191 1.00 0.00 O ATOM 194 CB VAL A 15 4.997 -7.477 4.554 1.00 0.00 C ATOM 195 CG1 VAL A 15 3.569 -7.807 4.962 1.00 0.00 C ATOM 196 CG2 VAL A 15 5.276 -7.968 3.139 1.00 0.00 C ATOM 0 H VAL A 15 3.797 -5.729 3.193 1.00 0.00 H new ATOM 0 HA VAL A 15 5.045 -5.666 5.708 1.00 0.00 H new ATOM 0 HB VAL A 15 5.679 -7.993 5.229 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.402 -8.880 4.867 1.00 0.00 H new ATOM 0 HG12 VAL A 15 3.407 -7.505 5.997 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.873 -7.273 4.315 1.00 0.00 H new ATOM 0 HG21 VAL A 15 5.082 -9.039 3.081 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.628 -7.443 2.437 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.318 -7.774 2.885 1.00 0.00 H new ATOM 206 N ILE A 16 6.962 -5.187 3.140 1.00 0.00 N ATOM 207 CA ILE A 16 8.301 -4.847 2.682 1.00 0.00 C ATOM 208 C ILE A 16 8.719 -3.476 3.205 1.00 0.00 C ATOM 209 O ILE A 16 9.899 -3.214 3.437 1.00 0.00 O ATOM 210 CB ILE A 16 8.380 -4.859 1.137 1.00 0.00 C ATOM 211 CG1 ILE A 16 7.844 -6.186 0.589 1.00 0.00 C ATOM 212 CG2 ILE A 16 9.812 -4.630 0.669 1.00 0.00 C ATOM 213 CD1 ILE A 16 7.772 -6.237 -0.923 1.00 0.00 C ATOM 0 H ILE A 16 6.232 -5.029 2.445 1.00 0.00 H new ATOM 0 HA ILE A 16 8.984 -5.601 3.074 1.00 0.00 H new ATOM 0 HB ILE A 16 7.762 -4.047 0.754 1.00 0.00 H new ATOM 0 HG12 ILE A 16 8.481 -6.998 0.941 1.00 0.00 H new ATOM 0 HG13 ILE A 16 6.849 -6.362 0.997 1.00 0.00 H new ATOM 0 HG21 ILE A 16 9.845 -4.642 -0.420 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.163 -3.664 1.032 1.00 0.00 H new ATOM 0 HG23 ILE A 16 10.453 -5.420 1.060 1.00 0.00 H new ATOM 0 HD11 ILE A 16 7.384 -7.206 -1.236 1.00 0.00 H new ATOM 0 HD12 ILE A 16 7.112 -5.448 -1.283 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.769 -6.094 -1.340 1.00 0.00 H new ATOM 225 N GLY A 17 7.740 -2.611 3.385 1.00 0.00 N ATOM 226 CA GLY A 17 8.010 -1.273 3.878 1.00 0.00 C ATOM 227 C GLY A 17 6.859 -0.315 3.636 1.00 0.00 C ATOM 228 O GLY A 17 6.673 0.643 4.383 1.00 0.00 O ATOM 0 H GLY A 17 6.757 -2.808 3.199 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.220 -1.320 4.947 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.907 -0.886 3.394 1.00 0.00 H new ATOM 232 N CYS A 18 6.098 -0.570 2.576 1.00 0.00 N ATOM 233 CA CYS A 18 4.961 0.275 2.209 1.00 0.00 C ATOM 234 C CYS A 18 3.882 0.281 3.295 1.00 0.00 C ATOM 235 O CYS A 18 3.940 -0.484 4.251 1.00 0.00 O ATOM 236 CB CYS A 18 4.358 -0.208 0.889 1.00 0.00 C ATOM 237 SG CYS A 18 5.482 -0.087 -0.539 1.00 0.00 S ATOM 0 H CYS A 18 6.248 -1.361 1.950 1.00 0.00 H new ATOM 0 HA CYS A 18 5.330 1.294 2.098 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.046 -1.246 1.004 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.460 0.373 0.680 1.00 0.00 H new ATOM 242 N SER A 19 2.898 1.153 3.140 1.00 0.00 N ATOM 243 CA SER A 19 1.808 1.259 4.097 1.00 0.00 C ATOM 244 C SER A 19 0.525 1.699 3.394 1.00 0.00 C ATOM 245 O SER A 19 0.548 2.602 2.552 1.00 0.00 O ATOM 246 CB SER A 19 2.164 2.260 5.200 1.00 0.00 C ATOM 247 OG SER A 19 3.371 1.905 5.852 1.00 0.00 O ATOM 0 H SER A 19 2.832 1.801 2.355 1.00 0.00 H new ATOM 0 HA SER A 19 1.648 0.279 4.546 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.261 3.257 4.771 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.355 2.304 5.929 1.00 0.00 H new ATOM 0 HG SER A 19 3.572 2.564 6.549 1.00 0.00 H new ATOM 253 N CYS A 20 -0.584 1.053 3.732 1.00 0.00 N ATOM 254 CA CYS A 20 -1.875 1.376 3.134 1.00 0.00 C ATOM 255 C CYS A 20 -2.323 2.780 3.543 1.00 0.00 C ATOM 256 O CYS A 20 -2.322 3.124 4.732 1.00 0.00 O ATOM 257 CB CYS A 20 -2.924 0.342 3.559 1.00 0.00 C ATOM 258 SG CYS A 20 -4.632 0.768 3.081 1.00 0.00 S ATOM 0 H CYS A 20 -0.616 0.300 4.419 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.770 1.351 2.049 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.666 -0.622 3.121 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.881 0.222 4.641 1.00 0.00 H new ATOM 263 N LYS A 21 -2.703 3.591 2.559 1.00 0.00 N ATOM 264 CA LYS A 21 -3.151 4.951 2.813 1.00 0.00 C ATOM 265 C LYS A 21 -4.142 5.373 1.735 1.00 0.00 C ATOM 266 O LYS A 21 -3.850 5.253 0.557 1.00 0.00 O ATOM 267 CB LYS A 21 -1.954 5.910 2.827 1.00 0.00 C ATOM 268 CG LYS A 21 -2.140 7.131 3.722 1.00 0.00 C ATOM 269 CD LYS A 21 -1.765 6.830 5.170 1.00 0.00 C ATOM 270 CE LYS A 21 -2.770 5.910 5.843 1.00 0.00 C ATOM 271 NZ LYS A 21 -2.189 5.221 7.027 1.00 0.00 N ATOM 0 H LYS A 21 -2.708 3.325 1.574 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.640 4.988 3.787 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.070 5.364 3.156 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.761 6.246 1.808 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.527 7.952 3.350 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.178 7.462 3.676 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.777 6.370 5.200 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.699 7.764 5.728 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.641 6.488 6.151 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.118 5.167 5.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.907 4.604 7.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.373 4.649 6.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.880 5.929 7.723 1.00 0.00 H new ATOM 285 N ASN A 22 -5.312 5.850 2.154 1.00 0.00 N ATOM 286 CA ASN A 22 -6.379 6.288 1.236 1.00 0.00 C ATOM 287 C ASN A 22 -6.632 5.275 0.112 1.00 0.00 C ATOM 288 O ASN A 22 -6.842 5.650 -1.042 1.00 0.00 O ATOM 289 CB ASN A 22 -6.126 7.712 0.674 1.00 0.00 C ATOM 290 CG ASN A 22 -4.846 7.878 -0.144 1.00 0.00 C ATOM 291 OD1 ASN A 22 -4.680 7.292 -1.212 1.00 0.00 O ATOM 292 ND2 ASN A 22 -3.936 8.704 0.352 1.00 0.00 N ATOM 0 H ASN A 22 -5.554 5.947 3.140 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.290 6.338 1.832 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -6.974 7.994 0.050 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.097 8.413 1.508 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.067 8.869 -0.155 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.105 9.175 1.241 1.00 0.00 H new ATOM 299 N LYS A 23 -6.634 3.985 0.480 1.00 0.00 N ATOM 300 CA LYS A 23 -6.883 2.880 -0.456 1.00 0.00 C ATOM 301 C LYS A 23 -5.662 2.567 -1.343 1.00 0.00 C ATOM 302 O LYS A 23 -5.629 1.538 -2.017 1.00 0.00 O ATOM 303 CB LYS A 23 -8.168 3.160 -1.278 1.00 0.00 C ATOM 304 CG LYS A 23 -8.236 2.519 -2.659 1.00 0.00 C ATOM 305 CD LYS A 23 -7.644 3.425 -3.731 1.00 0.00 C ATOM 306 CE LYS A 23 -7.652 2.758 -5.097 1.00 0.00 C ATOM 307 NZ LYS A 23 -9.034 2.441 -5.554 1.00 0.00 N ATOM 0 H LYS A 23 -6.462 3.679 1.438 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.048 1.973 0.126 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -9.026 2.819 -0.699 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.271 4.239 -1.395 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.699 1.571 -2.647 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.274 2.294 -2.905 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.212 4.354 -3.776 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.622 3.689 -3.461 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -7.171 3.413 -5.823 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.064 1.841 -5.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.154 2.751 -6.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.193 1.415 -5.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.721 2.935 -4.950 1.00 0.00 H new ATOM 321 N VAL A 24 -4.654 3.424 -1.334 1.00 0.00 N ATOM 322 CA VAL A 24 -3.457 3.187 -2.135 1.00 0.00 C ATOM 323 C VAL A 24 -2.252 2.876 -1.243 1.00 0.00 C ATOM 324 O VAL A 24 -2.071 3.478 -0.189 1.00 0.00 O ATOM 325 CB VAL A 24 -3.125 4.400 -3.037 1.00 0.00 C ATOM 326 CG1 VAL A 24 -1.974 4.080 -3.979 1.00 0.00 C ATOM 327 CG2 VAL A 24 -4.350 4.841 -3.824 1.00 0.00 C ATOM 0 H VAL A 24 -4.637 4.284 -0.787 1.00 0.00 H new ATOM 0 HA VAL A 24 -3.667 2.327 -2.770 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.818 5.222 -2.391 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.761 4.949 -4.602 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.088 3.824 -3.397 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.247 3.237 -4.614 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -4.092 5.695 -4.451 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.693 4.020 -4.453 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.144 5.125 -3.133 1.00 0.00 H new ATOM 337 N CYS A 25 -1.429 1.932 -1.662 1.00 0.00 N ATOM 338 CA CYS A 25 -0.249 1.566 -0.893 1.00 0.00 C ATOM 339 C CYS A 25 0.890 2.545 -1.189 1.00 0.00 C ATOM 340 O CYS A 25 1.333 2.665 -2.337 1.00 0.00 O ATOM 341 CB CYS A 25 0.163 0.137 -1.235 1.00 0.00 C ATOM 342 SG CYS A 25 -1.232 -1.039 -1.222 1.00 0.00 S ATOM 0 H CYS A 25 -1.553 1.405 -2.527 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.478 1.617 0.172 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.629 0.127 -2.220 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.917 -0.197 -0.522 1.00 0.00 H new ATOM 347 N TYR A 26 1.350 3.255 -0.163 1.00 0.00 N ATOM 348 CA TYR A 26 2.422 4.233 -0.330 1.00 0.00 C ATOM 349 C TYR A 26 3.645 3.892 0.512 1.00 0.00 C ATOM 350 O TYR A 26 3.539 3.267 1.563 1.00 0.00 O ATOM 351 CB TYR A 26 1.961 5.642 0.059 1.00 0.00 C ATOM 352 CG TYR A 26 0.863 6.222 -0.801 1.00 0.00 C ATOM 353 CD1 TYR A 26 1.153 6.872 -1.992 1.00 0.00 C ATOM 354 CD2 TYR A 26 -0.465 6.133 -0.409 1.00 0.00 C ATOM 355 CE1 TYR A 26 0.150 7.415 -2.772 1.00 0.00 C ATOM 356 CE2 TYR A 26 -1.472 6.675 -1.181 1.00 0.00 C ATOM 357 CZ TYR A 26 -1.161 7.314 -2.360 1.00 0.00 C ATOM 358 OH TYR A 26 -2.166 7.856 -3.126 1.00 0.00 O ATOM 0 H TYR A 26 0.999 3.172 0.791 1.00 0.00 H new ATOM 0 HA TYR A 26 2.688 4.203 -1.387 1.00 0.00 H new ATOM 0 HB2 TYR A 26 1.617 5.621 1.093 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.821 6.311 0.022 1.00 0.00 H new ATOM 0 HD1 TYR A 26 2.180 6.955 -2.315 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.714 5.632 0.515 1.00 0.00 H new ATOM 0 HE1 TYR A 26 0.392 7.915 -3.698 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -2.501 6.598 -0.861 1.00 0.00 H new ATOM 0 HH TYR A 26 -3.023 7.752 -2.662 1.00 0.00 H new ATOM 368 N LEU A 27 4.790 4.351 0.043 1.00 0.00 N ATOM 369 CA LEU A 27 6.062 4.169 0.720 1.00 0.00 C ATOM 370 C LEU A 27 6.771 5.512 0.741 1.00 0.00 C ATOM 371 O LEU A 27 7.349 5.925 -0.260 1.00 0.00 O ATOM 372 CB LEU A 27 6.929 3.134 -0.002 1.00 0.00 C ATOM 373 CG LEU A 27 8.333 2.930 0.576 1.00 0.00 C ATOM 374 CD1 LEU A 27 8.261 2.493 2.030 1.00 0.00 C ATOM 375 CD2 LEU A 27 9.102 1.910 -0.250 1.00 0.00 C ATOM 0 H LEU A 27 4.865 4.869 -0.833 1.00 0.00 H new ATOM 0 HA LEU A 27 5.890 3.803 1.732 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.408 2.177 0.010 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.025 3.431 -1.046 1.00 0.00 H new ATOM 0 HG LEU A 27 8.862 3.882 0.534 1.00 0.00 H new ATOM 0 HD11 LEU A 27 9.270 2.354 2.419 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.749 3.257 2.615 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.713 1.554 2.101 1.00 0.00 H new ATOM 0 HD21 LEU A 27 10.098 1.776 0.173 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.571 0.958 -0.238 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.189 2.265 -1.277 1.00 0.00 H new ATOM 387 N ASN A 28 6.683 6.207 1.870 1.00 0.00 N ATOM 388 CA ASN A 28 7.286 7.532 2.009 1.00 0.00 C ATOM 389 C ASN A 28 6.719 8.464 0.934 1.00 0.00 C ATOM 390 O ASN A 28 7.454 9.162 0.239 1.00 0.00 O ATOM 391 CB ASN A 28 8.817 7.452 1.913 1.00 0.00 C ATOM 392 CG ASN A 28 9.496 8.748 2.321 1.00 0.00 C ATOM 393 OD1 ASN A 28 9.328 9.224 3.441 1.00 0.00 O ATOM 394 ND2 ASN A 28 10.272 9.324 1.415 1.00 0.00 N ATOM 0 H ASN A 28 6.199 5.876 2.705 1.00 0.00 H new ATOM 0 HA ASN A 28 7.041 7.932 2.993 1.00 0.00 H new ATOM 0 HB2 ASN A 28 9.175 6.642 2.549 1.00 0.00 H new ATOM 0 HB3 ASN A 28 9.101 7.204 0.890 1.00 0.00 H new ATOM 0 HD21 ASN A 28 10.756 10.194 1.637 1.00 0.00 H new ATOM 0 HD22 ASN A 28 10.386 8.897 0.496 1.00 0.00 H new ATOM 401 N SER A 29 5.386 8.436 0.808 1.00 0.00 N ATOM 402 CA SER A 29 4.644 9.244 -0.167 1.00 0.00 C ATOM 403 C SER A 29 4.795 8.718 -1.602 1.00 0.00 C ATOM 404 O SER A 29 4.142 9.211 -2.519 1.00 0.00 O ATOM 405 CB SER A 29 5.064 10.716 -0.088 1.00 0.00 C ATOM 406 OG SER A 29 4.938 11.208 1.237 1.00 0.00 O ATOM 0 H SER A 29 4.787 7.846 1.386 1.00 0.00 H new ATOM 0 HA SER A 29 3.589 9.163 0.096 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.096 10.822 -0.423 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.447 11.311 -0.761 1.00 0.00 H new ATOM 0 HG SER A 29 5.213 12.148 1.264 1.00 0.00 H new ATOM 412 N ILE A 30 5.647 7.717 -1.795 1.00 0.00 N ATOM 413 CA ILE A 30 5.862 7.142 -3.117 1.00 0.00 C ATOM 414 C ILE A 30 4.869 6.009 -3.379 1.00 0.00 C ATOM 415 O ILE A 30 4.638 5.169 -2.515 1.00 0.00 O ATOM 416 CB ILE A 30 7.303 6.601 -3.263 1.00 0.00 C ATOM 417 CG1 ILE A 30 8.318 7.704 -2.940 1.00 0.00 C ATOM 418 CG2 ILE A 30 7.535 6.056 -4.666 1.00 0.00 C ATOM 419 CD1 ILE A 30 9.756 7.226 -2.933 1.00 0.00 C ATOM 0 H ILE A 30 6.200 7.287 -1.053 1.00 0.00 H new ATOM 0 HA ILE A 30 5.708 7.936 -3.848 1.00 0.00 H new ATOM 0 HB ILE A 30 7.438 5.783 -2.555 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.215 8.506 -3.671 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.081 8.129 -1.965 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.555 5.681 -4.746 1.00 0.00 H new ATOM 0 HG22 ILE A 30 6.833 5.245 -4.862 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.383 6.852 -5.395 1.00 0.00 H new ATOM 0 HD11 ILE A 30 10.416 8.061 -2.697 1.00 0.00 H new ATOM 0 HD12 ILE A 30 9.876 6.445 -2.182 1.00 0.00 H new ATOM 0 HD13 ILE A 30 10.012 6.828 -3.915 1.00 0.00 H new ATOM 431 N SER A 31 4.287 5.992 -4.571 1.00 0.00 N ATOM 432 CA SER A 31 3.332 4.960 -4.944 1.00 0.00 C ATOM 433 C SER A 31 4.027 3.612 -5.076 1.00 0.00 C ATOM 434 O SER A 31 4.998 3.474 -5.816 1.00 0.00 O ATOM 435 CB SER A 31 2.657 5.340 -6.261 1.00 0.00 C ATOM 436 OG SER A 31 2.147 6.662 -6.204 1.00 0.00 O ATOM 0 H SER A 31 4.462 6.685 -5.298 1.00 0.00 H new ATOM 0 HA SER A 31 2.575 4.878 -4.164 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.373 5.257 -7.079 1.00 0.00 H new ATOM 0 HB3 SER A 31 1.847 4.642 -6.474 1.00 0.00 H new ATOM 0 HG SER A 31 1.721 6.885 -7.058 1.00 0.00 H new