USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 203 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 30 PRO C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD Set 1.1: A 21 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 22 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.00313 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -51:sc= 1.25 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.14 X(o=-0.14,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.053 2.946 -3.303 1.00 0.00 N ATOM 2 CA CYS A 1 4.549 1.595 -3.506 1.00 0.00 C ATOM 3 C CYS A 1 3.711 0.863 -4.541 1.00 0.00 C ATOM 4 O CYS A 1 2.616 1.303 -4.893 1.00 0.00 O ATOM 5 CB CYS A 1 4.567 0.813 -2.201 1.00 0.00 C ATOM 6 SG CYS A 1 6.065 1.080 -1.188 1.00 0.00 S ATOM 0 H3 CYS A 1 4.640 3.428 -2.592 1.00 0.00 H new ATOM 0 HA CYS A 1 5.572 1.672 -3.873 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.691 1.088 -1.614 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.479 -0.250 -2.426 1.00 0.00 H new ATOM 11 N ALA A 2 4.231 -0.252 -5.032 1.00 0.00 N ATOM 12 CA ALA A 2 3.537 -1.034 -6.040 1.00 0.00 C ATOM 13 C ALA A 2 2.652 -2.103 -5.415 1.00 0.00 C ATOM 14 O ALA A 2 2.641 -3.250 -5.857 1.00 0.00 O ATOM 15 CB ALA A 2 4.537 -1.658 -7.004 1.00 0.00 C ATOM 0 H ALA A 2 5.133 -0.635 -4.747 1.00 0.00 H new ATOM 0 HA ALA A 2 2.886 -0.359 -6.595 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.004 -2.241 -7.754 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.109 -0.871 -7.495 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.216 -2.309 -6.453 1.00 0.00 H new ATOM 21 N GLU A 3 1.900 -1.717 -4.398 1.00 0.00 N ATOM 22 CA GLU A 3 0.997 -2.633 -3.719 1.00 0.00 C ATOM 23 C GLU A 3 -0.240 -1.898 -3.233 1.00 0.00 C ATOM 24 O GLU A 3 -0.147 -0.832 -2.619 1.00 0.00 O ATOM 25 CB GLU A 3 1.678 -3.311 -2.520 1.00 0.00 C ATOM 26 CG GLU A 3 2.615 -4.451 -2.887 1.00 0.00 C ATOM 27 CD GLU A 3 3.015 -5.282 -1.680 1.00 0.00 C ATOM 28 OE1 GLU A 3 3.468 -4.697 -0.676 1.00 0.00 O ATOM 29 OE2 GLU A 3 2.903 -6.520 -1.728 1.00 0.00 O ATOM 0 H GLU A 3 1.897 -0.769 -4.022 1.00 0.00 H new ATOM 0 HA GLU A 3 0.713 -3.399 -4.441 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.240 -2.560 -1.966 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.908 -3.692 -1.849 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.131 -5.093 -3.623 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.510 -4.045 -3.358 1.00 0.00 H new ATOM 36 N SER A 4 -1.393 -2.486 -3.486 1.00 0.00 N ATOM 37 CA SER A 4 -2.650 -1.922 -3.049 1.00 0.00 C ATOM 38 C SER A 4 -3.212 -2.798 -1.944 1.00 0.00 C ATOM 39 O SER A 4 -3.305 -4.015 -2.094 1.00 0.00 O ATOM 40 CB SER A 4 -3.625 -1.809 -4.218 1.00 0.00 C ATOM 41 OG SER A 4 -3.455 -2.881 -5.130 1.00 0.00 O ATOM 0 H SER A 4 -1.482 -3.364 -3.998 1.00 0.00 H new ATOM 0 HA SER A 4 -2.493 -0.914 -2.665 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.648 -1.805 -3.843 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.471 -0.861 -4.734 1.00 0.00 H new ATOM 0 HG SER A 4 -4.092 -2.786 -5.869 1.00 0.00 H new ATOM 47 N CYS A 5 -3.551 -2.191 -0.826 1.00 0.00 N ATOM 48 CA CYS A 5 -4.060 -2.949 0.305 1.00 0.00 C ATOM 49 C CYS A 5 -5.574 -3.082 0.273 1.00 0.00 C ATOM 50 O CYS A 5 -6.165 -3.629 1.204 1.00 0.00 O ATOM 51 CB CYS A 5 -3.593 -2.323 1.619 1.00 0.00 C ATOM 52 SG CYS A 5 -3.877 -0.528 1.741 1.00 0.00 S ATOM 0 H CYS A 5 -3.486 -1.185 -0.673 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.653 -3.958 0.233 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.106 -2.816 2.445 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.528 -2.519 1.742 1.00 0.00 H new ATOM 57 N VAL A 6 -6.174 -2.587 -0.813 1.00 0.00 N ATOM 58 CA VAL A 6 -7.629 -2.615 -1.030 1.00 0.00 C ATOM 59 C VAL A 6 -8.293 -3.869 -0.456 1.00 0.00 C ATOM 60 O VAL A 6 -9.328 -3.781 0.202 1.00 0.00 O ATOM 61 CB VAL A 6 -7.974 -2.529 -2.535 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.465 -2.307 -2.738 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.175 -1.432 -3.218 1.00 0.00 C ATOM 0 H VAL A 6 -5.660 -2.150 -1.577 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.017 -1.744 -0.503 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.703 -3.481 -2.992 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.682 -2.250 -3.805 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.019 -3.136 -2.298 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.763 -1.376 -2.257 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.438 -1.395 -4.275 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.403 -0.473 -2.753 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.110 -1.641 -3.116 1.00 0.00 H new ATOM 73 N TYR A 7 -7.700 -5.029 -0.712 1.00 0.00 N ATOM 74 CA TYR A 7 -8.248 -6.286 -0.219 1.00 0.00 C ATOM 75 C TYR A 7 -7.190 -7.141 0.471 1.00 0.00 C ATOM 76 O TYR A 7 -7.481 -8.259 0.892 1.00 0.00 O ATOM 77 CB TYR A 7 -8.844 -7.092 -1.373 1.00 0.00 C ATOM 78 CG TYR A 7 -10.308 -6.815 -1.650 1.00 0.00 C ATOM 79 CD1 TYR A 7 -10.741 -5.554 -2.035 1.00 0.00 C ATOM 80 CD2 TYR A 7 -11.256 -7.822 -1.527 1.00 0.00 C ATOM 81 CE1 TYR A 7 -12.076 -5.302 -2.287 1.00 0.00 C ATOM 82 CE2 TYR A 7 -12.593 -7.580 -1.778 1.00 0.00 C ATOM 83 CZ TYR A 7 -12.997 -6.318 -2.158 1.00 0.00 C ATOM 84 OH TYR A 7 -14.328 -6.072 -2.408 1.00 0.00 O ATOM 0 H TYR A 7 -6.843 -5.125 -1.256 1.00 0.00 H new ATOM 0 HA TYR A 7 -9.019 -6.031 0.508 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -8.272 -6.884 -2.277 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -8.724 -8.154 -1.157 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -10.022 -4.755 -2.140 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -10.943 -8.812 -1.230 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -12.396 -4.314 -2.583 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -13.317 -8.375 -1.677 1.00 0.00 H new ATOM 0 HH TYR A 7 -14.844 -6.894 -2.272 1.00 0.00 H new ATOM 94 N ILE A 8 -5.969 -6.631 0.572 1.00 0.00 N ATOM 95 CA ILE A 8 -4.874 -7.388 1.196 1.00 0.00 C ATOM 96 C ILE A 8 -3.806 -6.471 1.778 1.00 0.00 C ATOM 97 O ILE A 8 -3.430 -5.484 1.163 1.00 0.00 O ATOM 98 CB ILE A 8 -4.178 -8.346 0.193 1.00 0.00 C ATOM 99 CG1 ILE A 8 -3.962 -7.650 -1.156 1.00 0.00 C ATOM 100 CG2 ILE A 8 -4.964 -9.640 0.022 1.00 0.00 C ATOM 101 CD1 ILE A 8 -3.186 -8.481 -2.156 1.00 0.00 C ATOM 0 H ILE A 8 -5.706 -5.705 0.235 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.342 -7.966 1.993 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.203 -8.609 0.602 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.932 -7.397 -1.583 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.433 -6.712 -0.989 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.449 -10.288 -0.687 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.045 -10.146 0.984 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.962 -9.413 -0.353 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.074 -7.922 -3.085 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.201 -8.712 -1.750 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.724 -9.408 -2.354 1.00 0.00 H new ATOM 113 N PRO A 9 -3.288 -6.802 2.969 1.00 0.00 N ATOM 114 CA PRO A 9 -2.243 -6.011 3.625 1.00 0.00 C ATOM 115 C PRO A 9 -0.939 -6.007 2.828 1.00 0.00 C ATOM 116 O PRO A 9 -0.598 -6.997 2.177 1.00 0.00 O ATOM 117 CB PRO A 9 -2.038 -6.712 4.976 1.00 0.00 C ATOM 118 CG PRO A 9 -3.227 -7.597 5.149 1.00 0.00 C ATOM 119 CD PRO A 9 -3.666 -7.977 3.764 1.00 0.00 C ATOM 0 HA PRO A 9 -2.531 -4.964 3.719 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.114 -7.290 4.982 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.966 -5.988 5.787 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.973 -8.481 5.734 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.024 -7.079 5.683 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.165 -8.880 3.414 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.738 -8.169 3.718 1.00 0.00 H new ATOM 127 N CYS A 10 -0.222 -4.889 2.886 1.00 0.00 N ATOM 128 CA CYS A 10 1.046 -4.737 2.176 1.00 0.00 C ATOM 129 C CYS A 10 2.022 -5.836 2.582 1.00 0.00 C ATOM 130 O CYS A 10 2.139 -6.159 3.764 1.00 0.00 O ATOM 131 CB CYS A 10 1.652 -3.369 2.491 1.00 0.00 C ATOM 132 SG CYS A 10 0.460 -1.996 2.370 1.00 0.00 S ATOM 0 H CYS A 10 -0.500 -4.067 3.422 1.00 0.00 H new ATOM 0 HA CYS A 10 0.858 -4.815 1.105 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.069 -3.389 3.498 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.480 -3.182 1.807 1.00 0.00 H new ATOM 137 N THR A 11 2.711 -6.415 1.609 1.00 0.00 N ATOM 138 CA THR A 11 3.656 -7.478 1.896 1.00 0.00 C ATOM 139 C THR A 11 5.050 -7.147 1.363 1.00 0.00 C ATOM 140 O THR A 11 5.987 -6.946 2.139 1.00 0.00 O ATOM 141 CB THR A 11 3.175 -8.815 1.299 1.00 0.00 C ATOM 142 OG1 THR A 11 1.839 -9.092 1.740 1.00 0.00 O ATOM 143 CG2 THR A 11 4.091 -9.960 1.710 1.00 0.00 C ATOM 0 H THR A 11 2.633 -6.167 0.623 1.00 0.00 H new ATOM 0 HA THR A 11 3.716 -7.573 2.980 1.00 0.00 H new ATOM 0 HB THR A 11 3.195 -8.728 0.213 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.537 -9.942 1.356 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.728 -10.891 1.275 1.00 0.00 H new ATOM 0 HG22 THR A 11 5.102 -9.763 1.354 1.00 0.00 H new ATOM 0 HG23 THR A 11 4.100 -10.047 2.797 1.00 0.00 H new ATOM 151 N VAL A 12 5.188 -7.074 0.046 1.00 0.00 N ATOM 152 CA VAL A 12 6.474 -6.764 -0.563 1.00 0.00 C ATOM 153 C VAL A 12 6.960 -5.393 -0.119 1.00 0.00 C ATOM 154 O VAL A 12 8.059 -5.241 0.424 1.00 0.00 O ATOM 155 CB VAL A 12 6.395 -6.775 -2.106 1.00 0.00 C ATOM 156 CG1 VAL A 12 7.781 -6.636 -2.718 1.00 0.00 C ATOM 157 CG2 VAL A 12 5.708 -8.033 -2.610 1.00 0.00 C ATOM 0 H VAL A 12 4.429 -7.224 -0.618 1.00 0.00 H new ATOM 0 HA VAL A 12 7.170 -7.536 -0.236 1.00 0.00 H new ATOM 0 HB VAL A 12 5.796 -5.919 -2.417 1.00 0.00 H new ATOM 0 HG11 VAL A 12 7.701 -6.646 -3.805 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.228 -5.696 -2.396 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.408 -7.466 -2.392 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.667 -8.014 -3.699 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.268 -8.909 -2.284 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.695 -8.080 -2.209 1.00 0.00 H new ATOM 167 N THR A 13 6.122 -4.399 -0.343 1.00 0.00 N ATOM 168 CA THR A 13 6.440 -3.033 0.014 1.00 0.00 C ATOM 169 C THR A 13 6.445 -2.834 1.524 1.00 0.00 C ATOM 170 O THR A 13 6.841 -1.778 2.017 1.00 0.00 O ATOM 171 CB THR A 13 5.467 -2.053 -0.657 1.00 0.00 C ATOM 172 OG1 THR A 13 4.155 -2.172 -0.094 1.00 0.00 O ATOM 173 CG2 THR A 13 5.410 -2.326 -2.154 1.00 0.00 C ATOM 0 H THR A 13 5.206 -4.516 -0.776 1.00 0.00 H new ATOM 0 HA THR A 13 7.446 -2.826 -0.350 1.00 0.00 H new ATOM 0 HB THR A 13 5.827 -1.039 -0.485 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.881 -3.113 -0.100 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.718 -1.628 -2.625 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.403 -2.199 -2.585 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.068 -3.347 -2.325 1.00 0.00 H new ATOM 181 N ALA A 14 6.050 -3.866 2.259 1.00 0.00 N ATOM 182 CA ALA A 14 6.061 -3.798 3.707 1.00 0.00 C ATOM 183 C ALA A 14 7.503 -3.809 4.180 1.00 0.00 C ATOM 184 O ALA A 14 7.839 -3.225 5.207 1.00 0.00 O ATOM 185 CB ALA A 14 5.277 -4.945 4.325 1.00 0.00 C ATOM 0 H ALA A 14 5.721 -4.752 1.876 1.00 0.00 H new ATOM 0 HA ALA A 14 5.574 -2.877 4.027 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.307 -4.862 5.411 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.242 -4.903 3.986 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.720 -5.894 4.021 1.00 0.00 H new ATOM 191 N LEU A 15 8.364 -4.447 3.382 1.00 0.00 N ATOM 192 CA LEU A 15 9.786 -4.507 3.689 1.00 0.00 C ATOM 193 C LEU A 15 10.387 -3.130 3.484 1.00 0.00 C ATOM 194 O LEU A 15 11.396 -2.767 4.083 1.00 0.00 O ATOM 195 CB LEU A 15 10.486 -5.533 2.794 1.00 0.00 C ATOM 196 CG LEU A 15 9.941 -6.960 2.889 1.00 0.00 C ATOM 197 CD1 LEU A 15 10.656 -7.869 1.902 1.00 0.00 C ATOM 198 CD2 LEU A 15 10.084 -7.496 4.306 1.00 0.00 C ATOM 0 H LEU A 15 8.097 -4.926 2.522 1.00 0.00 H new ATOM 0 HA LEU A 15 9.923 -4.818 4.725 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.410 -5.200 1.759 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.546 -5.548 3.047 1.00 0.00 H new ATOM 0 HG LEU A 15 8.881 -6.940 2.636 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.256 -8.880 1.983 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.502 -7.498 0.889 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.723 -7.882 2.126 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.691 -8.512 4.352 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.137 -7.501 4.588 1.00 0.00 H new ATOM 0 HD23 LEU A 15 9.527 -6.860 4.994 1.00 0.00 H new ATOM 210 N LEU A 16 9.726 -2.371 2.627 1.00 0.00 N ATOM 211 CA LEU A 16 10.133 -1.015 2.304 1.00 0.00 C ATOM 212 C LEU A 16 9.615 -0.059 3.371 1.00 0.00 C ATOM 213 O LEU A 16 10.132 1.043 3.542 1.00 0.00 O ATOM 214 CB LEU A 16 9.593 -0.602 0.928 1.00 0.00 C ATOM 215 CG LEU A 16 10.226 -1.289 -0.297 1.00 0.00 C ATOM 216 CD1 LEU A 16 11.698 -0.928 -0.411 1.00 0.00 C ATOM 217 CD2 LEU A 16 10.055 -2.800 -0.257 1.00 0.00 C ATOM 0 H LEU A 16 8.888 -2.680 2.134 1.00 0.00 H new ATOM 0 HA LEU A 16 11.222 -0.973 2.275 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.521 -0.796 0.911 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.724 0.475 0.820 1.00 0.00 H new ATOM 0 HG LEU A 16 9.700 -0.923 -1.179 1.00 0.00 H new ATOM 0 HD11 LEU A 16 12.128 -1.423 -1.282 1.00 0.00 H new ATOM 0 HD12 LEU A 16 11.800 0.152 -0.520 1.00 0.00 H new ATOM 0 HD13 LEU A 16 12.223 -1.254 0.487 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.517 -3.242 -1.140 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.533 -3.197 0.639 1.00 0.00 H new ATOM 0 HD23 LEU A 16 8.993 -3.046 -0.241 1.00 0.00 H new ATOM 229 N GLY A 17 8.584 -0.503 4.079 1.00 0.00 N ATOM 230 CA GLY A 17 7.989 0.300 5.124 1.00 0.00 C ATOM 231 C GLY A 17 6.715 0.990 4.676 1.00 0.00 C ATOM 232 O GLY A 17 6.221 1.889 5.353 1.00 0.00 O ATOM 0 H GLY A 17 8.147 -1.415 3.944 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.772 -0.333 5.984 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.707 1.050 5.454 1.00 0.00 H new ATOM 236 N CYS A 18 6.166 0.560 3.545 1.00 0.00 N ATOM 237 CA CYS A 18 4.931 1.147 3.041 1.00 0.00 C ATOM 238 C CYS A 18 3.733 0.684 3.850 1.00 0.00 C ATOM 239 O CYS A 18 3.463 -0.513 3.969 1.00 0.00 O ATOM 240 CB CYS A 18 4.730 0.843 1.556 1.00 0.00 C ATOM 241 SG CYS A 18 5.426 2.108 0.438 1.00 0.00 S ATOM 0 H CYS A 18 6.552 -0.185 2.965 1.00 0.00 H new ATOM 0 HA CYS A 18 5.018 2.228 3.151 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.187 -0.120 1.328 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.663 0.745 1.357 1.00 0.00 H new ATOM 246 N SER A 19 3.022 1.650 4.405 1.00 0.00 N ATOM 247 CA SER A 19 1.848 1.382 5.211 1.00 0.00 C ATOM 248 C SER A 19 0.584 1.559 4.378 1.00 0.00 C ATOM 249 O SER A 19 0.572 2.316 3.403 1.00 0.00 O ATOM 250 CB SER A 19 1.822 2.308 6.430 1.00 0.00 C ATOM 251 OG SER A 19 0.802 1.932 7.341 1.00 0.00 O ATOM 0 H SER A 19 3.244 2.641 4.309 1.00 0.00 H new ATOM 0 HA SER A 19 1.889 0.350 5.560 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.789 2.280 6.932 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.662 3.336 6.105 1.00 0.00 H new ATOM 0 HG SER A 19 0.810 2.539 8.110 1.00 0.00 H new ATOM 257 N CYS A 20 -0.470 0.856 4.761 1.00 0.00 N ATOM 258 CA CYS A 20 -1.740 0.927 4.056 1.00 0.00 C ATOM 259 C CYS A 20 -2.432 2.262 4.309 1.00 0.00 C ATOM 260 O CYS A 20 -2.700 2.627 5.454 1.00 0.00 O ATOM 261 CB CYS A 20 -2.648 -0.224 4.498 1.00 0.00 C ATOM 262 SG CYS A 20 -4.291 -0.236 3.705 1.00 0.00 S ATOM 0 H CYS A 20 -0.470 0.225 5.562 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.543 0.842 2.987 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.148 -1.168 4.283 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.780 -0.172 5.579 1.00 0.00 H new ATOM 267 N SER A 21 -2.725 2.979 3.236 1.00 0.00 N ATOM 268 CA SER A 21 -3.394 4.265 3.325 1.00 0.00 C ATOM 269 C SER A 21 -4.218 4.482 2.063 1.00 0.00 C ATOM 270 O SER A 21 -3.703 4.356 0.956 1.00 0.00 O ATOM 271 CB SER A 21 -2.366 5.388 3.498 1.00 0.00 C ATOM 272 OG SER A 21 -2.998 6.621 3.799 1.00 0.00 O ATOM 0 H SER A 21 -2.507 2.687 2.283 1.00 0.00 H new ATOM 0 HA SER A 21 -4.053 4.276 4.193 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.671 5.128 4.297 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.779 5.491 2.585 1.00 0.00 H new ATOM 0 HG SER A 21 -2.319 7.319 3.906 1.00 0.00 H new ATOM 278 N ASN A 22 -5.502 4.781 2.230 1.00 0.00 N ATOM 279 CA ASN A 22 -6.408 4.996 1.097 1.00 0.00 C ATOM 280 C ASN A 22 -6.433 3.777 0.173 1.00 0.00 C ATOM 281 O ASN A 22 -6.611 3.904 -1.041 1.00 0.00 O ATOM 282 CB ASN A 22 -6.015 6.250 0.307 1.00 0.00 C ATOM 283 CG ASN A 22 -6.500 7.529 0.964 1.00 0.00 C ATOM 284 OD1 ASN A 22 -6.233 7.782 2.135 1.00 0.00 O ATOM 285 ND2 ASN A 22 -7.216 8.349 0.209 1.00 0.00 N ATOM 0 H ASN A 22 -5.945 4.881 3.143 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.409 5.143 1.502 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -4.930 6.286 0.206 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.427 6.184 -0.700 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.566 9.225 0.597 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -7.418 8.104 -0.760 1.00 0.00 H new ATOM 292 N ARG A 23 -6.271 2.598 0.778 1.00 0.00 N ATOM 293 CA ARG A 23 -6.278 1.311 0.070 1.00 0.00 C ATOM 294 C ARG A 23 -5.020 1.103 -0.781 1.00 0.00 C ATOM 295 O ARG A 23 -4.997 0.246 -1.665 1.00 0.00 O ATOM 296 CB ARG A 23 -7.523 1.174 -0.808 1.00 0.00 C ATOM 297 CG ARG A 23 -8.831 1.236 -0.039 1.00 0.00 C ATOM 298 CD ARG A 23 -10.018 1.303 -0.985 1.00 0.00 C ATOM 299 NE ARG A 23 -9.900 2.421 -1.924 1.00 0.00 N ATOM 300 CZ ARG A 23 -10.811 2.721 -2.848 1.00 0.00 C ATOM 301 NH1 ARG A 23 -11.919 1.994 -2.954 1.00 0.00 N ATOM 302 NH2 ARG A 23 -10.612 3.749 -3.669 1.00 0.00 N ATOM 0 H ARG A 23 -6.130 2.507 1.784 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.292 0.538 0.838 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.516 1.966 -1.557 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.474 0.227 -1.345 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.922 0.359 0.602 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.832 2.109 0.613 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.094 0.368 -1.540 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.937 1.407 -0.409 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.067 3.007 -1.867 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.073 1.204 -2.327 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.615 2.226 -3.662 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.762 4.307 -3.591 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.310 3.979 -4.377 1.00 0.00 H new ATOM 316 N VAL A 24 -3.971 1.854 -0.497 1.00 0.00 N ATOM 317 CA VAL A 24 -2.719 1.717 -1.227 1.00 0.00 C ATOM 318 C VAL A 24 -1.536 1.913 -0.280 1.00 0.00 C ATOM 319 O VAL A 24 -1.599 2.713 0.650 1.00 0.00 O ATOM 320 CB VAL A 24 -2.643 2.700 -2.425 1.00 0.00 C ATOM 321 CG1 VAL A 24 -2.734 4.146 -1.965 1.00 0.00 C ATOM 322 CG2 VAL A 24 -1.377 2.469 -3.240 1.00 0.00 C ATOM 0 H VAL A 24 -3.959 2.566 0.234 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.676 0.709 -1.638 1.00 0.00 H new ATOM 0 HB VAL A 24 -3.502 2.503 -3.067 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.677 4.807 -2.830 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.681 4.305 -1.448 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.909 4.365 -1.287 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.348 3.171 -4.074 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.503 2.622 -2.606 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.373 1.449 -3.624 1.00 0.00 H new ATOM 332 N CYS A 25 -0.479 1.151 -0.487 1.00 0.00 N ATOM 333 CA CYS A 25 0.690 1.227 0.374 1.00 0.00 C ATOM 334 C CYS A 25 1.558 2.439 0.026 1.00 0.00 C ATOM 335 O CYS A 25 2.029 2.578 -1.107 1.00 0.00 O ATOM 336 CB CYS A 25 1.483 -0.072 0.256 1.00 0.00 C ATOM 337 SG CYS A 25 0.441 -1.561 0.390 1.00 0.00 S ATOM 0 H CYS A 25 -0.404 0.471 -1.244 1.00 0.00 H new ATOM 0 HA CYS A 25 0.365 1.355 1.406 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.005 -0.086 -0.701 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.245 -0.098 1.035 1.00 0.00 H new ATOM 342 N TYR A 26 1.757 3.315 1.009 1.00 0.00 N ATOM 343 CA TYR A 26 2.556 4.526 0.826 1.00 0.00 C ATOM 344 C TYR A 26 3.594 4.678 1.928 1.00 0.00 C ATOM 345 O TYR A 26 3.369 4.282 3.073 1.00 0.00 O ATOM 346 CB TYR A 26 1.670 5.773 0.817 1.00 0.00 C ATOM 347 CG TYR A 26 1.234 6.238 -0.558 1.00 0.00 C ATOM 348 CD1 TYR A 26 0.657 5.365 -1.469 1.00 0.00 C ATOM 349 CD2 TYR A 26 1.398 7.565 -0.936 1.00 0.00 C ATOM 350 CE1 TYR A 26 0.257 5.800 -2.718 1.00 0.00 C ATOM 351 CE2 TYR A 26 0.999 8.007 -2.183 1.00 0.00 C ATOM 352 CZ TYR A 26 0.429 7.120 -3.070 1.00 0.00 C ATOM 353 OH TYR A 26 0.032 7.556 -4.313 1.00 0.00 O ATOM 0 H TYR A 26 1.373 3.207 1.948 1.00 0.00 H new ATOM 0 HA TYR A 26 3.061 4.427 -0.135 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.781 5.573 1.415 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.207 6.586 1.306 1.00 0.00 H new ATOM 0 HD1 TYR A 26 0.518 4.329 -1.198 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.845 8.263 -0.243 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -0.189 5.107 -3.416 1.00 0.00 H new ATOM 0 HE2 TYR A 26 1.133 9.042 -2.461 1.00 0.00 H new ATOM 0 HH TYR A 26 0.223 8.513 -4.400 1.00 0.00 H new ATOM 363 N ASN A 27 4.720 5.269 1.561 1.00 0.00 N ATOM 364 CA ASN A 27 5.825 5.516 2.490 1.00 0.00 C ATOM 365 C ASN A 27 6.720 6.591 1.898 1.00 0.00 C ATOM 366 O ASN A 27 7.816 6.320 1.409 1.00 0.00 O ATOM 367 CB ASN A 27 6.605 4.226 2.761 1.00 0.00 C ATOM 368 CG ASN A 27 7.842 4.422 3.613 1.00 0.00 C ATOM 369 OD1 ASN A 27 7.822 5.136 4.614 1.00 0.00 O ATOM 370 ND2 ASN A 27 8.919 3.757 3.230 1.00 0.00 N ATOM 0 H ASN A 27 4.899 5.593 0.611 1.00 0.00 H new ATOM 0 HA ASN A 27 5.436 5.859 3.449 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.946 3.512 3.254 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.898 3.784 1.809 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.780 3.825 3.773 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.889 3.176 2.392 1.00 0.00 H new ATOM 377 N GLY A 28 6.198 7.810 1.872 1.00 0.00 N ATOM 378 CA GLY A 28 6.912 8.918 1.269 1.00 0.00 C ATOM 379 C GLY A 28 6.704 8.898 -0.229 1.00 0.00 C ATOM 380 O GLY A 28 6.369 9.907 -0.846 1.00 0.00 O ATOM 0 H GLY A 28 5.287 8.052 2.261 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.557 9.862 1.683 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.975 8.848 1.500 1.00 0.00 H new ATOM 384 N ILE A 29 6.861 7.712 -0.785 1.00 0.00 N ATOM 385 CA ILE A 29 6.661 7.466 -2.193 1.00 0.00 C ATOM 386 C ILE A 29 5.608 6.374 -2.348 1.00 0.00 C ATOM 387 O ILE A 29 5.390 5.582 -1.417 1.00 0.00 O ATOM 388 CB ILE A 29 7.969 7.031 -2.894 1.00 0.00 C ATOM 389 CG1 ILE A 29 8.570 5.802 -2.201 1.00 0.00 C ATOM 390 CG2 ILE A 29 8.966 8.183 -2.916 1.00 0.00 C ATOM 391 CD1 ILE A 29 9.803 5.254 -2.889 1.00 0.00 C ATOM 0 H ILE A 29 7.135 6.882 -0.260 1.00 0.00 H new ATOM 0 HA ILE A 29 6.332 8.392 -2.664 1.00 0.00 H new ATOM 0 HB ILE A 29 7.737 6.758 -3.924 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.825 6.064 -1.174 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.814 5.018 -2.152 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.882 7.862 -3.412 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.536 9.026 -3.457 1.00 0.00 H new ATOM 0 HG23 ILE A 29 9.194 8.486 -1.894 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.170 4.386 -2.341 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.551 4.959 -3.908 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.577 6.021 -2.914 1.00 0.00 H new ATOM 403 N PRO A 30 4.923 6.322 -3.497 1.00 0.00 N ATOM 404 CA PRO A 30 3.889 5.324 -3.753 1.00 0.00 C ATOM 405 C PRO A 30 4.488 3.953 -4.043 1.00 0.00 C ATOM 406 O PRO A 30 5.326 3.810 -4.934 1.00 0.00 O ATOM 407 CB PRO A 30 3.158 5.857 -4.998 1.00 0.00 C ATOM 408 CG PRO A 30 3.722 7.219 -5.253 1.00 0.00 C ATOM 409 CD PRO A 30 5.088 7.230 -4.634 1.00 0.00 C ATOM 0 HA PRO A 30 3.234 5.188 -2.892 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.317 5.202 -5.855 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.082 5.905 -4.829 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.778 7.423 -6.322 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.090 7.991 -4.814 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.852 6.878 -5.328 1.00 0.00 H new ATOM 0 HD3 PRO A 30 5.382 8.230 -4.316 1.00 0.00 H new