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 1 CYS N :NH3+ -171:sc= -0.13 (180deg=-0.134) USER MOD Set 1.2: A 31 SER OG : rot 67:sc= 0.0186 USER MOD Single : A 4 SER OG : rot 37:sc= 0.143 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 28:sc= 0.671 USER MOD Single : A 13 THR OG1 : rot 96:sc= 0.315 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -2.11 K(o=-2.1,f=-1.2!) USER MOD Single : A 23 LYS NZ :NH3+ 158:sc= 0.284 (180deg=-0.51) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -1.55 K(o=-1.6,f=-0.046) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.619 2.452 -4.199 1.00 0.00 N ATOM 2 CA CYS A 1 4.097 1.077 -4.188 1.00 0.00 C ATOM 3 C CYS A 1 3.404 0.265 -5.267 1.00 0.00 C ATOM 4 O CYS A 1 3.621 -0.939 -5.382 1.00 0.00 O ATOM 5 CB CYS A 1 3.848 0.441 -2.819 1.00 0.00 C ATOM 6 SG CYS A 1 4.906 1.101 -1.496 1.00 0.00 S ATOM 0 H3 CYS A 1 4.206 3.029 -3.563 1.00 0.00 H new ATOM 0 HA CYS A 1 5.169 1.084 -4.387 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.804 0.591 -2.544 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.007 -0.635 -2.895 1.00 0.00 H new ATOM 11 N GLY A 2 2.562 0.936 -6.049 1.00 0.00 N ATOM 12 CA GLY A 2 1.833 0.260 -7.109 1.00 0.00 C ATOM 13 C GLY A 2 0.932 -0.822 -6.552 1.00 0.00 C ATOM 14 O GLY A 2 0.753 -1.874 -7.159 1.00 0.00 O ATOM 0 H GLY A 2 2.372 1.935 -5.968 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.236 0.985 -7.662 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.538 -0.178 -7.816 1.00 0.00 H new ATOM 18 N GLU A 3 0.379 -0.546 -5.382 1.00 0.00 N ATOM 19 CA GLU A 3 -0.503 -1.470 -4.693 1.00 0.00 C ATOM 20 C GLU A 3 -1.744 -0.723 -4.223 1.00 0.00 C ATOM 21 O GLU A 3 -1.665 0.459 -3.864 1.00 0.00 O ATOM 22 CB GLU A 3 0.242 -2.101 -3.509 1.00 0.00 C ATOM 23 CG GLU A 3 -0.630 -2.926 -2.573 1.00 0.00 C ATOM 24 CD GLU A 3 -1.219 -4.156 -3.229 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.018 -4.003 -4.175 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.883 -5.271 -2.783 1.00 0.00 O ATOM 0 H GLU A 3 0.531 0.330 -4.882 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.813 -2.268 -5.368 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.038 -2.737 -3.896 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.719 -1.308 -2.934 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.037 -3.232 -1.711 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.440 -2.301 -2.197 1.00 0.00 H new ATOM 33 N SER A 4 -2.881 -1.393 -4.237 1.00 0.00 N ATOM 34 CA SER A 4 -4.121 -0.770 -3.826 1.00 0.00 C ATOM 35 C SER A 4 -4.849 -1.603 -2.777 1.00 0.00 C ATOM 36 O SER A 4 -5.213 -2.752 -3.013 1.00 0.00 O ATOM 37 CB SER A 4 -5.019 -0.544 -5.043 1.00 0.00 C ATOM 38 OG SER A 4 -5.173 -1.736 -5.796 1.00 0.00 O ATOM 0 H SER A 4 -2.970 -2.367 -4.528 1.00 0.00 H new ATOM 0 HA SER A 4 -3.880 0.191 -3.372 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.996 -0.189 -4.716 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.591 0.235 -5.674 1.00 0.00 H new ATOM 0 HG SER A 4 -5.225 -2.503 -5.188 1.00 0.00 H new ATOM 44 N CYS A 5 -5.083 -0.993 -1.630 1.00 0.00 N ATOM 45 CA CYS A 5 -5.792 -1.643 -0.539 1.00 0.00 C ATOM 46 C CYS A 5 -7.253 -1.212 -0.551 1.00 0.00 C ATOM 47 O CYS A 5 -7.863 -0.982 0.493 1.00 0.00 O ATOM 48 CB CYS A 5 -5.136 -1.292 0.798 1.00 0.00 C ATOM 49 SG CYS A 5 -4.808 0.487 1.021 1.00 0.00 S ATOM 0 H CYS A 5 -4.789 -0.038 -1.427 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.744 -2.724 -0.670 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.779 -1.636 1.608 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.196 -1.837 0.884 1.00 0.00 H new ATOM 54 N ALA A 6 -7.794 -1.085 -1.756 1.00 0.00 N ATOM 55 CA ALA A 6 -9.176 -0.659 -1.952 1.00 0.00 C ATOM 56 C ALA A 6 -10.177 -1.660 -1.389 1.00 0.00 C ATOM 57 O ALA A 6 -11.203 -1.279 -0.832 1.00 0.00 O ATOM 58 CB ALA A 6 -9.446 -0.422 -3.429 1.00 0.00 C ATOM 0 H ALA A 6 -7.290 -1.273 -2.623 1.00 0.00 H new ATOM 0 HA ALA A 6 -9.308 0.273 -1.402 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -10.480 -0.105 -3.563 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.777 0.354 -3.801 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.275 -1.345 -3.983 1.00 0.00 H new ATOM 64 N MET A 7 -9.879 -2.934 -1.553 1.00 0.00 N ATOM 65 CA MET A 7 -10.764 -3.989 -1.068 1.00 0.00 C ATOM 66 C MET A 7 -10.410 -4.350 0.366 1.00 0.00 C ATOM 67 O MET A 7 -11.236 -4.260 1.272 1.00 0.00 O ATOM 68 CB MET A 7 -10.655 -5.223 -1.972 1.00 0.00 C ATOM 69 CG MET A 7 -11.864 -6.149 -1.913 1.00 0.00 C ATOM 70 SD MET A 7 -11.946 -7.119 -0.397 1.00 0.00 S ATOM 71 CE MET A 7 -13.502 -7.978 -0.625 1.00 0.00 C ATOM 0 H MET A 7 -9.034 -3.269 -2.016 1.00 0.00 H new ATOM 0 HA MET A 7 -11.792 -3.628 -1.092 1.00 0.00 H new ATOM 0 HB2 MET A 7 -10.513 -4.894 -3.001 1.00 0.00 H new ATOM 0 HB3 MET A 7 -9.765 -5.787 -1.692 1.00 0.00 H new ATOM 0 HG2 MET A 7 -12.773 -5.555 -2.005 1.00 0.00 H new ATOM 0 HG3 MET A 7 -11.837 -6.825 -2.768 1.00 0.00 H new ATOM 0 HE1 MET A 7 -13.692 -8.620 0.235 1.00 0.00 H new ATOM 0 HE2 MET A 7 -14.308 -7.251 -0.720 1.00 0.00 H new ATOM 0 HE3 MET A 7 -13.453 -8.586 -1.528 1.00 0.00 H new ATOM 81 N ILE A 8 -9.165 -4.734 0.561 1.00 0.00 N ATOM 82 CA ILE A 8 -8.668 -5.092 1.879 1.00 0.00 C ATOM 83 C ILE A 8 -7.535 -4.160 2.273 1.00 0.00 C ATOM 84 O ILE A 8 -6.694 -3.823 1.445 1.00 0.00 O ATOM 85 CB ILE A 8 -8.170 -6.554 1.939 1.00 0.00 C ATOM 86 CG1 ILE A 8 -7.199 -6.845 0.787 1.00 0.00 C ATOM 87 CG2 ILE A 8 -9.345 -7.520 1.916 1.00 0.00 C ATOM 88 CD1 ILE A 8 -6.573 -8.221 0.850 1.00 0.00 C ATOM 0 H ILE A 8 -8.471 -4.807 -0.183 1.00 0.00 H new ATOM 0 HA ILE A 8 -9.500 -4.993 2.576 1.00 0.00 H new ATOM 0 HB ILE A 8 -7.632 -6.695 2.876 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.730 -6.741 -0.159 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.408 -6.095 0.793 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -8.975 -8.544 1.959 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -9.989 -7.331 2.775 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -9.915 -7.378 0.998 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.899 -8.353 0.003 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.013 -8.324 1.779 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.356 -8.979 0.813 1.00 0.00 H new ATOM 100 N SER A 9 -7.517 -3.747 3.531 1.00 0.00 N ATOM 101 CA SER A 9 -6.481 -2.853 4.034 1.00 0.00 C ATOM 102 C SER A 9 -5.198 -3.639 4.302 1.00 0.00 C ATOM 103 O SER A 9 -4.644 -3.607 5.398 1.00 0.00 O ATOM 104 CB SER A 9 -6.968 -2.147 5.304 1.00 0.00 C ATOM 105 OG SER A 9 -6.232 -0.959 5.554 1.00 0.00 O ATOM 0 H SER A 9 -8.212 -4.018 4.227 1.00 0.00 H new ATOM 0 HA SER A 9 -6.266 -2.093 3.283 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.026 -1.906 5.205 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.873 -2.821 6.155 1.00 0.00 H new ATOM 0 HG SER A 9 -5.900 -0.596 4.707 1.00 0.00 H new ATOM 111 N PHE A 10 -4.747 -4.343 3.279 1.00 0.00 N ATOM 112 CA PHE A 10 -3.541 -5.150 3.347 1.00 0.00 C ATOM 113 C PHE A 10 -2.806 -5.057 2.020 1.00 0.00 C ATOM 114 O PHE A 10 -3.350 -5.413 0.974 1.00 0.00 O ATOM 115 CB PHE A 10 -3.899 -6.609 3.654 1.00 0.00 C ATOM 116 CG PHE A 10 -2.732 -7.557 3.587 1.00 0.00 C ATOM 117 CD1 PHE A 10 -1.630 -7.385 4.410 1.00 0.00 C ATOM 118 CD2 PHE A 10 -2.739 -8.620 2.698 1.00 0.00 C ATOM 119 CE1 PHE A 10 -0.558 -8.256 4.344 1.00 0.00 C ATOM 120 CE2 PHE A 10 -1.671 -9.493 2.629 1.00 0.00 C ATOM 121 CZ PHE A 10 -0.579 -9.311 3.453 1.00 0.00 C ATOM 0 H PHE A 10 -5.211 -4.371 2.371 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.898 -4.779 4.145 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.339 -6.662 4.650 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.663 -6.940 2.950 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.608 -6.563 5.110 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.591 -8.768 2.051 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.296 -8.111 4.989 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.690 -10.317 1.931 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.257 -9.992 3.401 1.00 0.00 H new ATOM 131 N CYS A 11 -1.583 -4.569 2.069 1.00 0.00 N ATOM 132 CA CYS A 11 -0.771 -4.422 0.877 1.00 0.00 C ATOM 133 C CYS A 11 0.150 -5.619 0.719 1.00 0.00 C ATOM 134 O CYS A 11 0.769 -6.062 1.684 1.00 0.00 O ATOM 135 CB CYS A 11 0.076 -3.154 0.963 1.00 0.00 C ATOM 136 SG CYS A 11 -0.828 -1.667 1.516 1.00 0.00 S ATOM 0 H CYS A 11 -1.126 -4.265 2.929 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.438 -4.356 0.017 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.905 -3.333 1.647 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.509 -2.956 -0.018 1.00 0.00 H new ATOM 141 N PHE A 12 0.267 -6.131 -0.492 1.00 0.00 N ATOM 142 CA PHE A 12 1.145 -7.258 -0.743 1.00 0.00 C ATOM 143 C PHE A 12 2.593 -6.869 -0.448 1.00 0.00 C ATOM 144 O PHE A 12 3.401 -7.696 -0.025 1.00 0.00 O ATOM 145 CB PHE A 12 1.005 -7.732 -2.193 1.00 0.00 C ATOM 146 CG PHE A 12 1.840 -8.936 -2.531 1.00 0.00 C ATOM 147 CD1 PHE A 12 1.756 -10.092 -1.772 1.00 0.00 C ATOM 148 CD2 PHE A 12 2.706 -8.909 -3.612 1.00 0.00 C ATOM 149 CE1 PHE A 12 2.523 -11.199 -2.083 1.00 0.00 C ATOM 150 CE2 PHE A 12 3.474 -10.014 -3.929 1.00 0.00 C ATOM 151 CZ PHE A 12 3.383 -11.159 -3.162 1.00 0.00 C ATOM 0 H PHE A 12 -0.232 -5.787 -1.313 1.00 0.00 H new ATOM 0 HA PHE A 12 0.860 -8.078 -0.084 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.042 -7.963 -2.388 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.280 -6.914 -2.859 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.084 -10.129 -0.928 1.00 0.00 H new ATOM 0 HD2 PHE A 12 2.782 -8.015 -4.213 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.450 -12.094 -1.483 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.144 -9.982 -4.775 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.984 -12.022 -3.406 1.00 0.00 H new ATOM 161 N THR A 13 2.921 -5.606 -0.687 1.00 0.00 N ATOM 162 CA THR A 13 4.272 -5.126 -0.468 1.00 0.00 C ATOM 163 C THR A 13 4.417 -4.257 0.787 1.00 0.00 C ATOM 164 O THR A 13 5.423 -3.569 0.933 1.00 0.00 O ATOM 165 CB THR A 13 4.758 -4.316 -1.683 1.00 0.00 C ATOM 166 OG1 THR A 13 3.848 -3.239 -1.942 1.00 0.00 O ATOM 167 CG2 THR A 13 4.874 -5.200 -2.915 1.00 0.00 C ATOM 0 H THR A 13 2.270 -4.900 -1.031 1.00 0.00 H new ATOM 0 HA THR A 13 4.882 -6.018 -0.325 1.00 0.00 H new ATOM 0 HB THR A 13 5.745 -3.914 -1.456 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.183 -2.419 -1.523 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.219 -4.604 -3.760 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.587 -6.002 -2.722 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.899 -5.629 -3.148 1.00 0.00 H new ATOM 175 N GLU A 14 3.449 -4.275 1.706 1.00 0.00 N ATOM 176 CA GLU A 14 3.585 -3.453 2.916 1.00 0.00 C ATOM 177 C GLU A 14 4.749 -3.938 3.771 1.00 0.00 C ATOM 178 O GLU A 14 5.364 -3.164 4.501 1.00 0.00 O ATOM 179 CB GLU A 14 2.303 -3.413 3.750 1.00 0.00 C ATOM 180 CG GLU A 14 1.792 -4.768 4.191 1.00 0.00 C ATOM 181 CD GLU A 14 0.481 -4.653 4.935 1.00 0.00 C ATOM 182 OE1 GLU A 14 -0.457 -4.036 4.384 1.00 0.00 O ATOM 183 OE2 GLU A 14 0.388 -5.175 6.061 1.00 0.00 O ATOM 0 H GLU A 14 2.593 -4.826 1.645 1.00 0.00 H new ATOM 0 HA GLU A 14 3.784 -2.436 2.578 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.480 -2.801 4.635 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.524 -2.917 3.171 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.661 -5.410 3.320 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.533 -5.247 4.831 1.00 0.00 H new ATOM 190 N VAL A 15 5.045 -5.227 3.666 1.00 0.00 N ATOM 191 CA VAL A 15 6.133 -5.844 4.418 1.00 0.00 C ATOM 192 C VAL A 15 7.484 -5.171 4.151 1.00 0.00 C ATOM 193 O VAL A 15 8.373 -5.208 4.997 1.00 0.00 O ATOM 194 CB VAL A 15 6.242 -7.353 4.107 1.00 0.00 C ATOM 195 CG1 VAL A 15 5.007 -8.089 4.602 1.00 0.00 C ATOM 196 CG2 VAL A 15 6.441 -7.589 2.615 1.00 0.00 C ATOM 0 H VAL A 15 4.540 -5.874 3.060 1.00 0.00 H new ATOM 0 HA VAL A 15 5.889 -5.708 5.472 1.00 0.00 H new ATOM 0 HB VAL A 15 7.114 -7.745 4.631 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.101 -9.151 4.375 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.912 -7.956 5.680 1.00 0.00 H new ATOM 0 HG13 VAL A 15 4.122 -7.689 4.107 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.515 -8.659 2.423 1.00 0.00 H new ATOM 0 HG22 VAL A 15 5.594 -7.179 2.066 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.357 -7.098 2.288 1.00 0.00 H new ATOM 206 N ILE A 16 7.643 -4.566 2.974 1.00 0.00 N ATOM 207 CA ILE A 16 8.900 -3.909 2.630 1.00 0.00 C ATOM 208 C ILE A 16 8.941 -2.470 3.157 1.00 0.00 C ATOM 209 O ILE A 16 9.978 -1.809 3.109 1.00 0.00 O ATOM 210 CB ILE A 16 9.158 -3.925 1.099 1.00 0.00 C ATOM 211 CG1 ILE A 16 10.642 -3.688 0.796 1.00 0.00 C ATOM 212 CG2 ILE A 16 8.307 -2.885 0.386 1.00 0.00 C ATOM 213 CD1 ILE A 16 11.553 -4.770 1.337 1.00 0.00 C ATOM 0 H ILE A 16 6.925 -4.518 2.251 1.00 0.00 H new ATOM 0 HA ILE A 16 9.695 -4.477 3.113 1.00 0.00 H new ATOM 0 HB ILE A 16 8.876 -4.910 0.728 1.00 0.00 H new ATOM 0 HG12 ILE A 16 10.777 -3.618 -0.283 1.00 0.00 H new ATOM 0 HG13 ILE A 16 10.941 -2.729 1.218 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.510 -2.921 -0.684 1.00 0.00 H new ATOM 0 HG22 ILE A 16 7.252 -3.095 0.562 1.00 0.00 H new ATOM 0 HG23 ILE A 16 8.548 -1.893 0.768 1.00 0.00 H new ATOM 0 HD11 ILE A 16 12.587 -4.535 1.084 1.00 0.00 H new ATOM 0 HD12 ILE A 16 11.448 -4.826 2.420 1.00 0.00 H new ATOM 0 HD13 ILE A 16 11.281 -5.729 0.896 1.00 0.00 H new ATOM 225 N GLY A 17 7.817 -1.992 3.673 1.00 0.00 N ATOM 226 CA GLY A 17 7.774 -0.642 4.204 1.00 0.00 C ATOM 227 C GLY A 17 6.517 0.110 3.814 1.00 0.00 C ATOM 228 O GLY A 17 6.160 1.100 4.451 1.00 0.00 O ATOM 0 H GLY A 17 6.940 -2.509 3.734 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.843 -0.683 5.291 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.645 -0.091 3.850 1.00 0.00 H new ATOM 232 N CYS A 18 5.859 -0.345 2.751 1.00 0.00 N ATOM 233 CA CYS A 18 4.643 0.308 2.265 1.00 0.00 C ATOM 234 C CYS A 18 3.554 0.316 3.328 1.00 0.00 C ATOM 235 O CYS A 18 3.542 -0.508 4.239 1.00 0.00 O ATOM 236 CB CYS A 18 4.111 -0.386 1.015 1.00 0.00 C ATOM 237 SG CYS A 18 5.319 -0.517 -0.343 1.00 0.00 S ATOM 0 H CYS A 18 6.145 -1.161 2.210 1.00 0.00 H new ATOM 0 HA CYS A 18 4.911 1.336 2.023 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.776 -1.387 1.285 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.237 0.157 0.657 1.00 0.00 H new ATOM 242 N SER A 19 2.639 1.256 3.199 1.00 0.00 N ATOM 243 CA SER A 19 1.538 1.390 4.133 1.00 0.00 C ATOM 244 C SER A 19 0.265 1.779 3.390 1.00 0.00 C ATOM 245 O SER A 19 0.293 2.630 2.495 1.00 0.00 O ATOM 246 CB SER A 19 1.869 2.450 5.186 1.00 0.00 C ATOM 247 OG SER A 19 3.125 2.199 5.793 1.00 0.00 O ATOM 0 H SER A 19 2.637 1.946 2.448 1.00 0.00 H new ATOM 0 HA SER A 19 1.381 0.432 4.629 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.878 3.436 4.722 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.090 2.463 5.949 1.00 0.00 H new ATOM 0 HG SER A 19 3.310 2.893 6.460 1.00 0.00 H new ATOM 253 N CYS A 20 -0.841 1.153 3.764 1.00 0.00 N ATOM 254 CA CYS A 20 -2.129 1.431 3.146 1.00 0.00 C ATOM 255 C CYS A 20 -2.617 2.817 3.552 1.00 0.00 C ATOM 256 O CYS A 20 -2.631 3.154 4.736 1.00 0.00 O ATOM 257 CB CYS A 20 -3.152 0.367 3.559 1.00 0.00 C ATOM 258 SG CYS A 20 -4.861 0.726 3.033 1.00 0.00 S ATOM 0 H CYS A 20 -0.872 0.445 4.497 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.013 1.404 2.062 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.849 -0.593 3.141 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.132 0.262 4.644 1.00 0.00 H new ATOM 263 N LYS A 21 -3.007 3.622 2.575 1.00 0.00 N ATOM 264 CA LYS A 21 -3.484 4.963 2.852 1.00 0.00 C ATOM 265 C LYS A 21 -4.487 5.395 1.792 1.00 0.00 C ATOM 266 O LYS A 21 -4.168 5.425 0.610 1.00 0.00 O ATOM 267 CB LYS A 21 -2.303 5.937 2.911 1.00 0.00 C ATOM 268 CG LYS A 21 -2.677 7.331 3.391 1.00 0.00 C ATOM 269 CD LYS A 21 -1.441 8.175 3.661 1.00 0.00 C ATOM 270 CE LYS A 21 -0.589 7.575 4.771 1.00 0.00 C ATOM 271 NZ LYS A 21 0.621 8.393 5.052 1.00 0.00 N ATOM 0 H LYS A 21 -3.002 3.368 1.587 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.986 4.969 3.819 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.540 5.528 3.573 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.857 6.012 1.919 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.298 7.821 2.641 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.274 7.257 4.300 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.849 8.257 2.750 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.742 9.185 3.937 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.186 7.488 5.679 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.287 6.566 4.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.172 7.948 5.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.205 8.455 4.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.334 9.349 5.345 1.00 0.00 H new ATOM 285 N ASN A 22 -5.699 5.712 2.238 1.00 0.00 N ATOM 286 CA ASN A 22 -6.797 6.141 1.362 1.00 0.00 C ATOM 287 C ASN A 22 -6.927 5.262 0.111 1.00 0.00 C ATOM 288 O ASN A 22 -7.078 5.769 -1.005 1.00 0.00 O ATOM 289 CB ASN A 22 -6.703 7.647 1.001 1.00 0.00 C ATOM 290 CG ASN A 22 -5.470 8.053 0.198 1.00 0.00 C ATOM 291 OD1 ASN A 22 -5.305 7.678 -0.960 1.00 0.00 O ATOM 292 ND2 ASN A 22 -4.607 8.850 0.811 1.00 0.00 N ATOM 0 H ASN A 22 -5.954 5.680 3.225 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.715 6.007 1.935 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.592 7.923 0.434 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.721 8.226 1.924 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.773 9.172 0.320 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.777 9.141 1.774 1.00 0.00 H new ATOM 299 N LYS A 23 -6.897 3.934 0.325 1.00 0.00 N ATOM 300 CA LYS A 23 -7.043 2.942 -0.753 1.00 0.00 C ATOM 301 C LYS A 23 -5.734 2.662 -1.515 1.00 0.00 C ATOM 302 O LYS A 23 -5.621 1.643 -2.194 1.00 0.00 O ATOM 303 CB LYS A 23 -8.178 3.369 -1.710 1.00 0.00 C ATOM 304 CG LYS A 23 -7.993 2.957 -3.163 1.00 0.00 C ATOM 305 CD LYS A 23 -8.890 3.766 -4.092 1.00 0.00 C ATOM 306 CE LYS A 23 -8.791 5.265 -3.816 1.00 0.00 C ATOM 307 NZ LYS A 23 -7.379 5.748 -3.765 1.00 0.00 N ATOM 0 H LYS A 23 -6.771 3.520 1.249 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.307 1.995 -0.282 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -9.115 2.947 -1.347 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.278 4.454 -1.667 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -6.951 3.094 -3.451 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.217 1.896 -3.273 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.613 3.568 -5.127 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.924 3.442 -3.972 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.330 5.810 -4.592 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.282 5.489 -2.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.355 6.771 -3.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.980 5.556 -2.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.817 5.253 -4.487 1.00 0.00 H new ATOM 321 N VAL A 24 -4.743 3.535 -1.412 1.00 0.00 N ATOM 322 CA VAL A 24 -3.483 3.303 -2.118 1.00 0.00 C ATOM 323 C VAL A 24 -2.320 3.044 -1.161 1.00 0.00 C ATOM 324 O VAL A 24 -2.158 3.723 -0.150 1.00 0.00 O ATOM 325 CB VAL A 24 -3.124 4.469 -3.067 1.00 0.00 C ATOM 326 CG1 VAL A 24 -4.086 4.516 -4.244 1.00 0.00 C ATOM 327 CG2 VAL A 24 -3.120 5.800 -2.332 1.00 0.00 C ATOM 0 H VAL A 24 -4.779 4.393 -0.861 1.00 0.00 H new ATOM 0 HA VAL A 24 -3.642 2.405 -2.715 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.117 4.292 -3.445 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -3.817 5.343 -4.901 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -4.029 3.579 -4.798 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.103 4.659 -3.878 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -2.864 6.599 -3.028 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.109 5.987 -1.913 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -2.385 5.769 -1.528 1.00 0.00 H new ATOM 337 N CYS A 25 -1.513 2.047 -1.490 1.00 0.00 N ATOM 338 CA CYS A 25 -0.362 1.695 -0.670 1.00 0.00 C ATOM 339 C CYS A 25 0.868 2.491 -1.102 1.00 0.00 C ATOM 340 O CYS A 25 1.323 2.392 -2.250 1.00 0.00 O ATOM 341 CB CYS A 25 -0.093 0.198 -0.766 1.00 0.00 C ATOM 342 SG CYS A 25 -1.493 -0.825 -0.203 1.00 0.00 S ATOM 0 H CYS A 25 -1.633 1.466 -2.320 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.581 1.946 0.368 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.141 -0.056 -1.800 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.787 -0.045 -0.171 1.00 0.00 H new ATOM 347 N TYR A 26 1.397 3.285 -0.182 1.00 0.00 N ATOM 348 CA TYR A 26 2.565 4.113 -0.461 1.00 0.00 C ATOM 349 C TYR A 26 3.681 3.859 0.543 1.00 0.00 C ATOM 350 O TYR A 26 3.437 3.420 1.666 1.00 0.00 O ATOM 351 CB TYR A 26 2.194 5.602 -0.442 1.00 0.00 C ATOM 352 CG TYR A 26 1.609 6.128 -1.740 1.00 0.00 C ATOM 353 CD1 TYR A 26 0.657 5.409 -2.451 1.00 0.00 C ATOM 354 CD2 TYR A 26 2.019 7.352 -2.253 1.00 0.00 C ATOM 355 CE1 TYR A 26 0.134 5.892 -3.634 1.00 0.00 C ATOM 356 CE2 TYR A 26 1.499 7.842 -3.435 1.00 0.00 C ATOM 357 CZ TYR A 26 0.557 7.108 -4.121 1.00 0.00 C ATOM 358 OH TYR A 26 0.039 7.591 -5.301 1.00 0.00 O ATOM 0 H TYR A 26 1.036 3.374 0.768 1.00 0.00 H new ATOM 0 HA TYR A 26 2.921 3.842 -1.455 1.00 0.00 H new ATOM 0 HB2 TYR A 26 1.476 5.773 0.360 1.00 0.00 H new ATOM 0 HB3 TYR A 26 3.085 6.181 -0.200 1.00 0.00 H new ATOM 0 HD1 TYR A 26 0.320 4.456 -2.072 1.00 0.00 H new ATOM 0 HD2 TYR A 26 2.757 7.931 -1.718 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -0.604 5.318 -4.175 1.00 0.00 H new ATOM 0 HE2 TYR A 26 1.829 8.796 -3.819 1.00 0.00 H new ATOM 0 HH TYR A 26 0.442 8.461 -5.503 1.00 0.00 H new ATOM 368 N LEU A 27 4.897 4.164 0.125 1.00 0.00 N ATOM 369 CA LEU A 27 6.084 4.010 0.949 1.00 0.00 C ATOM 370 C LEU A 27 6.882 5.300 0.855 1.00 0.00 C ATOM 371 O LEU A 27 7.462 5.595 -0.185 1.00 0.00 O ATOM 372 CB LEU A 27 6.930 2.828 0.453 1.00 0.00 C ATOM 373 CG LEU A 27 7.924 2.222 1.459 1.00 0.00 C ATOM 374 CD1 LEU A 27 8.547 0.962 0.881 1.00 0.00 C ATOM 375 CD2 LEU A 27 9.018 3.211 1.836 1.00 0.00 C ATOM 0 H LEU A 27 5.091 4.530 -0.807 1.00 0.00 H new ATOM 0 HA LEU A 27 5.803 3.809 1.983 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.253 2.039 0.125 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.489 3.154 -0.424 1.00 0.00 H new ATOM 0 HG LEU A 27 7.369 1.975 2.364 1.00 0.00 H new ATOM 0 HD11 LEU A 27 9.249 0.540 1.600 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.764 0.234 0.668 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.075 1.207 -0.041 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.700 2.746 2.548 1.00 0.00 H new ATOM 0 HD22 LEU A 27 9.570 3.501 0.942 1.00 0.00 H new ATOM 0 HD23 LEU A 27 8.569 4.095 2.288 1.00 0.00 H new ATOM 387 N ASN A 28 6.882 6.068 1.935 1.00 0.00 N ATOM 388 CA ASN A 28 7.594 7.348 1.982 1.00 0.00 C ATOM 389 C ASN A 28 7.098 8.262 0.859 1.00 0.00 C ATOM 390 O ASN A 28 7.884 8.892 0.156 1.00 0.00 O ATOM 391 CB ASN A 28 9.112 7.130 1.879 1.00 0.00 C ATOM 392 CG ASN A 28 9.940 8.335 2.318 1.00 0.00 C ATOM 393 OD1 ASN A 28 11.165 8.306 2.257 1.00 0.00 O ATOM 394 ND2 ASN A 28 9.286 9.397 2.774 1.00 0.00 N ATOM 0 H ASN A 28 6.395 5.829 2.799 1.00 0.00 H new ATOM 0 HA ASN A 28 7.390 7.828 2.939 1.00 0.00 H new ATOM 0 HB2 ASN A 28 9.388 6.270 2.489 1.00 0.00 H new ATOM 0 HB3 ASN A 28 9.365 6.884 0.848 1.00 0.00 H new ATOM 0 HD21 ASN A 28 9.803 10.219 3.086 1.00 0.00 H new ATOM 0 HD22 ASN A 28 8.267 9.391 2.812 1.00 0.00 H new ATOM 401 N SER A 29 5.772 8.305 0.705 1.00 0.00 N ATOM 402 CA SER A 29 5.102 9.119 -0.316 1.00 0.00 C ATOM 403 C SER A 29 5.273 8.541 -1.727 1.00 0.00 C ATOM 404 O SER A 29 4.687 9.044 -2.684 1.00 0.00 O ATOM 405 CB SER A 29 5.592 10.569 -0.262 1.00 0.00 C ATOM 406 OG SER A 29 5.399 11.120 1.034 1.00 0.00 O ATOM 0 H SER A 29 5.127 7.772 1.289 1.00 0.00 H new ATOM 0 HA SER A 29 4.036 9.100 -0.089 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.649 10.610 -0.526 1.00 0.00 H new ATOM 0 HB3 SER A 29 5.056 11.166 -0.999 1.00 0.00 H new ATOM 0 HG SER A 29 5.720 12.046 1.047 1.00 0.00 H new ATOM 412 N ILE A 30 6.055 7.476 -1.853 1.00 0.00 N ATOM 413 CA ILE A 30 6.269 6.838 -3.144 1.00 0.00 C ATOM 414 C ILE A 30 5.209 5.762 -3.369 1.00 0.00 C ATOM 415 O ILE A 30 4.935 4.962 -2.476 1.00 0.00 O ATOM 416 CB ILE A 30 7.676 6.201 -3.230 1.00 0.00 C ATOM 417 CG1 ILE A 30 8.751 7.250 -2.926 1.00 0.00 C ATOM 418 CG2 ILE A 30 7.904 5.585 -4.604 1.00 0.00 C ATOM 419 CD1 ILE A 30 10.156 6.685 -2.865 1.00 0.00 C ATOM 0 H ILE A 30 6.551 7.037 -1.077 1.00 0.00 H new ATOM 0 HA ILE A 30 6.192 7.604 -3.916 1.00 0.00 H new ATOM 0 HB ILE A 30 7.743 5.407 -2.486 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.714 8.026 -3.690 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.520 7.728 -1.974 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.899 5.142 -4.644 1.00 0.00 H new ATOM 0 HG22 ILE A 30 7.156 4.813 -4.785 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.820 6.358 -5.368 1.00 0.00 H new ATOM 0 HD11 ILE A 30 10.861 7.487 -2.646 1.00 0.00 H new ATOM 0 HD12 ILE A 30 10.211 5.929 -2.081 1.00 0.00 H new ATOM 0 HD13 ILE A 30 10.408 6.232 -3.824 1.00 0.00 H new ATOM 431 N SER A 31 4.611 5.749 -4.553 1.00 0.00 N ATOM 432 CA SER A 31 3.586 4.769 -4.873 1.00 0.00 C ATOM 433 C SER A 31 4.191 3.377 -4.954 1.00 0.00 C ATOM 434 O SER A 31 5.155 3.147 -5.685 1.00 0.00 O ATOM 435 CB SER A 31 2.901 5.125 -6.195 1.00 0.00 C ATOM 436 OG SER A 31 1.755 4.320 -6.412 1.00 0.00 O ATOM 0 H SER A 31 4.819 6.406 -5.305 1.00 0.00 H new ATOM 0 HA SER A 31 2.839 4.779 -4.079 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.614 6.176 -6.187 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.603 4.993 -7.018 1.00 0.00 H new ATOM 0 HG SER A 31 1.071 4.538 -5.744 1.00 0.00 H new TER 442 SER A 31