USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 220 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 SER OG : rot -61:sc= -0.644 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.125) USER MOD Single : A 15 ASN : amide:sc= -13.5! C(o=-14!,f=-18!) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.138 USER MOD Single : A 24 LYS NZ :NH3+ -130:sc= -0.0565 (180deg=-0.493) USER MOD Single : A 25 SER OG : rot 26:sc= -0.862! USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 170:sc=-0.00321 (180deg=-0.0699) USER MOD ----------------------------------------------------------------- ATOM 18 N ILE A 2 19.836 7.996 6.213 1.00 0.00 N ATOM 19 CA ILE A 2 20.082 6.962 5.166 1.00 0.00 C ATOM 20 C ILE A 2 18.801 6.190 4.880 1.00 0.00 C ATOM 21 O ILE A 2 17.813 6.308 5.576 1.00 0.00 O ATOM 22 CB ILE A 2 21.125 6.014 5.771 1.00 0.00 C ATOM 23 CG1 ILE A 2 22.529 6.615 5.585 1.00 0.00 C ATOM 24 CG2 ILE A 2 21.048 4.632 5.102 1.00 0.00 C ATOM 25 CD1 ILE A 2 23.590 5.506 5.556 1.00 0.00 C ATOM 0 HA ILE A 2 20.418 7.407 4.230 1.00 0.00 H new ATOM 0 HB ILE A 2 20.921 5.891 6.835 1.00 0.00 H new ATOM 0 HG12 ILE A 2 22.566 7.186 4.657 1.00 0.00 H new ATOM 0 HG13 ILE A 2 22.744 7.310 6.396 1.00 0.00 H new ATOM 0 HG21 ILE A 2 21.795 3.972 5.543 1.00 0.00 H new ATOM 0 HG22 ILE A 2 20.055 4.209 5.254 1.00 0.00 H new ATOM 0 HG23 ILE A 2 21.240 4.734 4.034 1.00 0.00 H new ATOM 0 HD11 ILE A 2 24.577 5.950 5.424 1.00 0.00 H new ATOM 0 HD12 ILE A 2 23.564 4.953 6.495 1.00 0.00 H new ATOM 0 HD13 ILE A 2 23.384 4.827 4.729 1.00 0.00 H new ATOM 37 N SER A 3 18.840 5.372 3.877 1.00 0.00 N ATOM 38 CA SER A 3 17.665 4.537 3.547 1.00 0.00 C ATOM 39 C SER A 3 17.992 3.614 2.372 1.00 0.00 C ATOM 40 O SER A 3 18.893 3.873 1.598 1.00 0.00 O ATOM 41 CB SER A 3 16.552 5.520 3.186 1.00 0.00 C ATOM 42 OG SER A 3 15.733 5.742 4.326 1.00 0.00 O ATOM 0 H SER A 3 19.645 5.245 3.264 1.00 0.00 H new ATOM 0 HA SER A 3 17.368 3.895 4.376 1.00 0.00 H new ATOM 0 HB2 SER A 3 16.980 6.462 2.843 1.00 0.00 H new ATOM 0 HB3 SER A 3 15.953 5.124 2.366 1.00 0.00 H new ATOM 0 HG SER A 3 15.328 4.895 4.608 1.00 0.00 H new ATOM 48 N CYS A 4 17.270 2.537 2.232 1.00 0.00 N ATOM 49 CA CYS A 4 17.543 1.595 1.107 1.00 0.00 C ATOM 50 C CYS A 4 16.750 0.306 1.294 1.00 0.00 C ATOM 51 O CYS A 4 16.144 0.082 2.321 1.00 0.00 O ATOM 52 CB CYS A 4 19.043 1.294 1.167 1.00 0.00 C ATOM 53 SG CYS A 4 19.573 1.101 2.892 1.00 0.00 S ATOM 0 H CYS A 4 16.502 2.267 2.847 1.00 0.00 H new ATOM 0 HA CYS A 4 17.253 2.025 0.148 1.00 0.00 H new ATOM 0 HB2 CYS A 4 19.262 0.385 0.607 1.00 0.00 H new ATOM 0 HB3 CYS A 4 19.603 2.101 0.695 1.00 0.00 H new ATOM 58 N GLU A 5 16.763 -0.549 0.312 1.00 0.00 N ATOM 59 CA GLU A 5 16.018 -1.835 0.435 1.00 0.00 C ATOM 60 C GLU A 5 16.437 -2.547 1.722 1.00 0.00 C ATOM 61 O GLU A 5 17.515 -3.101 1.804 1.00 0.00 O ATOM 62 CB GLU A 5 16.424 -2.651 -0.793 1.00 0.00 C ATOM 63 CG GLU A 5 15.180 -2.981 -1.620 1.00 0.00 C ATOM 64 CD GLU A 5 14.556 -1.687 -2.144 1.00 0.00 C ATOM 65 OE1 GLU A 5 14.590 -0.702 -1.424 1.00 0.00 O ATOM 66 OE2 GLU A 5 14.055 -1.702 -3.256 1.00 0.00 O ATOM 0 H GLU A 5 17.256 -0.415 -0.571 1.00 0.00 H new ATOM 0 HA GLU A 5 14.938 -1.693 0.481 1.00 0.00 H new ATOM 0 HB2 GLU A 5 17.137 -2.089 -1.397 1.00 0.00 H new ATOM 0 HB3 GLU A 5 16.923 -3.570 -0.484 1.00 0.00 H new ATOM 0 HG2 GLU A 5 15.446 -3.632 -2.453 1.00 0.00 H new ATOM 0 HG3 GLU A 5 14.458 -3.524 -1.010 1.00 0.00 H new ATOM 73 N PRO A 6 15.570 -2.489 2.696 1.00 0.00 N ATOM 74 CA PRO A 6 15.851 -3.119 4.012 1.00 0.00 C ATOM 75 C PRO A 6 15.994 -4.640 3.894 1.00 0.00 C ATOM 76 O PRO A 6 15.074 -5.332 3.508 1.00 0.00 O ATOM 77 CB PRO A 6 14.639 -2.733 4.859 1.00 0.00 C ATOM 78 CG PRO A 6 13.560 -2.446 3.871 1.00 0.00 C ATOM 79 CD PRO A 6 14.243 -1.862 2.664 1.00 0.00 C ATOM 0 HA PRO A 6 16.793 -2.784 4.445 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.354 -3.541 5.533 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.851 -1.861 5.478 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.019 -3.355 3.610 1.00 0.00 H new ATOM 0 HG3 PRO A 6 12.831 -1.748 4.282 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.708 -2.098 1.744 1.00 0.00 H new ATOM 0 HD3 PRO A 6 14.309 -0.776 2.724 1.00 0.00 H new ATOM 87 N GLY A 7 17.137 -5.164 4.248 1.00 0.00 N ATOM 88 CA GLY A 7 17.332 -6.641 4.180 1.00 0.00 C ATOM 89 C GLY A 7 18.182 -7.012 2.965 1.00 0.00 C ATOM 90 O GLY A 7 18.789 -8.065 2.925 1.00 0.00 O ATOM 0 H GLY A 7 17.943 -4.634 4.581 1.00 0.00 H new ATOM 0 HA2 GLY A 7 17.816 -6.992 5.091 1.00 0.00 H new ATOM 0 HA3 GLY A 7 16.364 -7.139 4.121 1.00 0.00 H new ATOM 94 N LYS A 8 18.229 -6.173 1.968 1.00 0.00 N ATOM 95 CA LYS A 8 19.039 -6.511 0.762 1.00 0.00 C ATOM 96 C LYS A 8 20.335 -5.699 0.716 1.00 0.00 C ATOM 97 O LYS A 8 20.593 -4.844 1.548 1.00 0.00 O ATOM 98 CB LYS A 8 18.150 -6.159 -0.429 1.00 0.00 C ATOM 99 CG LYS A 8 16.817 -6.900 -0.311 1.00 0.00 C ATOM 100 CD LYS A 8 16.874 -8.187 -1.136 1.00 0.00 C ATOM 101 CE LYS A 8 15.453 -8.649 -1.465 1.00 0.00 C ATOM 102 NZ LYS A 8 15.603 -9.538 -2.651 1.00 0.00 N ATOM 0 H LYS A 8 17.746 -5.275 1.934 1.00 0.00 H new ATOM 0 HA LYS A 8 19.334 -7.560 0.763 1.00 0.00 H new ATOM 0 HB2 LYS A 8 17.978 -5.083 -0.462 1.00 0.00 H new ATOM 0 HB3 LYS A 8 18.648 -6.431 -1.360 1.00 0.00 H new ATOM 0 HG2 LYS A 8 16.610 -7.134 0.733 1.00 0.00 H new ATOM 0 HG3 LYS A 8 16.004 -6.265 -0.663 1.00 0.00 H new ATOM 0 HD2 LYS A 8 17.434 -8.017 -2.056 1.00 0.00 H new ATOM 0 HD3 LYS A 8 17.400 -8.964 -0.581 1.00 0.00 H new ATOM 0 HE2 LYS A 8 15.007 -9.182 -0.626 1.00 0.00 H new ATOM 0 HE3 LYS A 8 14.804 -7.802 -1.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 14.669 -9.895 -2.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 16.024 -9.001 -3.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 16.221 -10.339 -2.409 1.00 0.00 H new ATOM 116 N THR A 9 21.150 -5.961 -0.265 1.00 0.00 N ATOM 117 CA THR A 9 22.431 -5.219 -0.393 1.00 0.00 C ATOM 118 C THR A 9 22.313 -4.175 -1.500 1.00 0.00 C ATOM 119 O THR A 9 21.428 -4.239 -2.332 1.00 0.00 O ATOM 120 CB THR A 9 23.469 -6.280 -0.763 1.00 0.00 C ATOM 121 OG1 THR A 9 23.234 -7.455 0.000 1.00 0.00 O ATOM 122 CG2 THR A 9 24.874 -5.752 -0.472 1.00 0.00 C ATOM 0 H THR A 9 20.982 -6.661 -0.987 1.00 0.00 H new ATOM 0 HA THR A 9 22.702 -4.691 0.521 1.00 0.00 H new ATOM 0 HB THR A 9 23.387 -6.512 -1.825 1.00 0.00 H new ATOM 0 HG1 THR A 9 23.897 -8.137 -0.237 1.00 0.00 H new ATOM 0 HG21 THR A 9 25.610 -6.511 -0.737 1.00 0.00 H new ATOM 0 HG22 THR A 9 25.053 -4.852 -1.060 1.00 0.00 H new ATOM 0 HG23 THR A 9 24.962 -5.516 0.589 1.00 0.00 H new ATOM 130 N PHE A 10 23.193 -3.215 -1.528 1.00 0.00 N ATOM 131 CA PHE A 10 23.112 -2.185 -2.587 1.00 0.00 C ATOM 132 C PHE A 10 24.457 -1.486 -2.749 1.00 0.00 C ATOM 133 O PHE A 10 25.462 -1.929 -2.233 1.00 0.00 O ATOM 134 CB PHE A 10 21.996 -1.214 -2.165 1.00 0.00 C ATOM 135 CG PHE A 10 22.269 -0.540 -0.825 1.00 0.00 C ATOM 136 CD1 PHE A 10 22.644 -1.276 0.315 1.00 0.00 C ATOM 137 CD2 PHE A 10 22.105 0.847 -0.722 1.00 0.00 C ATOM 138 CE1 PHE A 10 22.862 -0.619 1.529 1.00 0.00 C ATOM 139 CE2 PHE A 10 22.321 1.495 0.497 1.00 0.00 C ATOM 140 CZ PHE A 10 22.703 0.765 1.621 1.00 0.00 C ATOM 0 H PHE A 10 23.960 -3.103 -0.865 1.00 0.00 H new ATOM 0 HA PHE A 10 22.879 -2.618 -3.560 1.00 0.00 H new ATOM 0 HB2 PHE A 10 21.878 -0.449 -2.933 1.00 0.00 H new ATOM 0 HB3 PHE A 10 21.052 -1.757 -2.107 1.00 0.00 H new ATOM 0 HD1 PHE A 10 22.763 -2.348 0.251 1.00 0.00 H new ATOM 0 HD2 PHE A 10 21.810 1.419 -1.589 1.00 0.00 H new ATOM 0 HE1 PHE A 10 23.155 -1.185 2.401 1.00 0.00 H new ATOM 0 HE2 PHE A 10 22.192 2.565 0.568 1.00 0.00 H new ATOM 0 HZ PHE A 10 22.876 1.269 2.561 1.00 0.00 H new ATOM 150 N LYS A 11 24.490 -0.418 -3.484 1.00 0.00 N ATOM 151 CA LYS A 11 25.784 0.289 -3.704 1.00 0.00 C ATOM 152 C LYS A 11 25.963 1.419 -2.688 1.00 0.00 C ATOM 153 O LYS A 11 26.591 1.250 -1.662 1.00 0.00 O ATOM 154 CB LYS A 11 25.685 0.855 -5.121 1.00 0.00 C ATOM 155 CG LYS A 11 26.895 1.747 -5.404 1.00 0.00 C ATOM 156 CD LYS A 11 27.382 1.507 -6.834 1.00 0.00 C ATOM 157 CE LYS A 11 28.352 2.620 -7.239 1.00 0.00 C ATOM 158 NZ LYS A 11 28.870 2.213 -8.574 1.00 0.00 N ATOM 0 H LYS A 11 23.681 -0.000 -3.944 1.00 0.00 H new ATOM 0 HA LYS A 11 26.639 -0.376 -3.583 1.00 0.00 H new ATOM 0 HB2 LYS A 11 25.643 0.042 -5.846 1.00 0.00 H new ATOM 0 HB3 LYS A 11 24.764 1.428 -5.231 1.00 0.00 H new ATOM 0 HG2 LYS A 11 26.627 2.795 -5.271 1.00 0.00 H new ATOM 0 HG3 LYS A 11 27.694 1.530 -4.695 1.00 0.00 H new ATOM 0 HD2 LYS A 11 27.875 0.538 -6.903 1.00 0.00 H new ATOM 0 HD3 LYS A 11 26.534 1.483 -7.519 1.00 0.00 H new ATOM 0 HE2 LYS A 11 27.847 3.585 -7.289 1.00 0.00 H new ATOM 0 HE3 LYS A 11 29.161 2.721 -6.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 29.542 2.928 -8.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 29.352 1.295 -8.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 28.078 2.132 -9.244 1.00 0.00 H new ATOM 172 N ASP A 12 25.426 2.573 -2.972 1.00 0.00 N ATOM 173 CA ASP A 12 25.578 3.715 -2.026 1.00 0.00 C ATOM 174 C ASP A 12 27.061 4.075 -1.894 1.00 0.00 C ATOM 175 O ASP A 12 27.923 3.223 -1.978 1.00 0.00 O ATOM 176 CB ASP A 12 25.020 3.207 -0.696 1.00 0.00 C ATOM 177 CG ASP A 12 24.429 4.379 0.089 1.00 0.00 C ATOM 178 OD1 ASP A 12 23.943 5.304 -0.542 1.00 0.00 O ATOM 179 OD2 ASP A 12 24.472 4.333 1.308 1.00 0.00 O ATOM 0 H ASP A 12 24.890 2.775 -3.816 1.00 0.00 H new ATOM 0 HA ASP A 12 25.057 4.612 -2.360 1.00 0.00 H new ATOM 0 HB2 ASP A 12 24.254 2.452 -0.875 1.00 0.00 H new ATOM 0 HB3 ASP A 12 25.810 2.729 -0.117 1.00 0.00 H new ATOM 184 N LYS A 13 27.370 5.329 -1.702 1.00 0.00 N ATOM 185 CA LYS A 13 28.803 5.729 -1.584 1.00 0.00 C ATOM 186 C LYS A 13 29.547 5.372 -2.874 1.00 0.00 C ATOM 187 O LYS A 13 28.986 5.411 -3.951 1.00 0.00 O ATOM 188 CB LYS A 13 29.349 4.923 -0.404 1.00 0.00 C ATOM 189 CG LYS A 13 28.394 5.043 0.785 1.00 0.00 C ATOM 190 CD LYS A 13 29.136 5.656 1.975 1.00 0.00 C ATOM 191 CE LYS A 13 28.162 6.490 2.810 1.00 0.00 C ATOM 192 NZ LYS A 13 27.265 5.496 3.462 1.00 0.00 N ATOM 0 H LYS A 13 26.696 6.091 -1.622 1.00 0.00 H new ATOM 0 HA LYS A 13 28.925 6.801 -1.428 1.00 0.00 H new ATOM 0 HB2 LYS A 13 29.464 3.877 -0.687 1.00 0.00 H new ATOM 0 HB3 LYS A 13 30.338 5.288 -0.127 1.00 0.00 H new ATOM 0 HG2 LYS A 13 27.539 5.663 0.517 1.00 0.00 H new ATOM 0 HG3 LYS A 13 28.004 4.061 1.053 1.00 0.00 H new ATOM 0 HD2 LYS A 13 29.575 4.869 2.588 1.00 0.00 H new ATOM 0 HD3 LYS A 13 29.957 6.281 1.623 1.00 0.00 H new ATOM 0 HE2 LYS A 13 28.691 7.090 3.551 1.00 0.00 H new ATOM 0 HE3 LYS A 13 27.597 7.181 2.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 26.730 5.959 4.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 26.602 5.112 2.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 27.835 4.722 3.859 1.00 0.00 H new ATOM 206 N CYS A 14 30.802 5.019 -2.782 1.00 0.00 N ATOM 207 CA CYS A 14 31.557 4.657 -4.017 1.00 0.00 C ATOM 208 C CYS A 14 32.023 3.200 -3.953 1.00 0.00 C ATOM 209 O CYS A 14 32.810 2.759 -4.767 1.00 0.00 O ATOM 210 CB CYS A 14 32.762 5.601 -4.057 1.00 0.00 C ATOM 211 SG CYS A 14 33.954 5.128 -2.777 1.00 0.00 S ATOM 0 H CYS A 14 31.333 4.966 -1.913 1.00 0.00 H new ATOM 0 HA CYS A 14 30.938 4.755 -4.909 1.00 0.00 H new ATOM 0 HB2 CYS A 14 33.234 5.562 -5.039 1.00 0.00 H new ATOM 0 HB3 CYS A 14 32.436 6.629 -3.901 1.00 0.00 H new ATOM 216 N ASN A 15 31.550 2.447 -2.998 1.00 0.00 N ATOM 217 CA ASN A 15 31.975 1.031 -2.901 1.00 0.00 C ATOM 218 C ASN A 15 30.745 0.128 -2.863 1.00 0.00 C ATOM 219 O ASN A 15 29.949 0.130 -3.780 1.00 0.00 O ATOM 220 CB ASN A 15 32.785 0.963 -1.610 1.00 0.00 C ATOM 221 CG ASN A 15 34.164 1.564 -1.887 1.00 0.00 C ATOM 222 OD1 ASN A 15 34.867 1.112 -2.768 1.00 0.00 O ATOM 223 ND2 ASN A 15 34.575 2.583 -1.183 1.00 0.00 N ATOM 0 H ASN A 15 30.889 2.754 -2.284 1.00 0.00 H new ATOM 0 HA ASN A 15 32.568 0.694 -3.751 1.00 0.00 H new ATOM 0 HB2 ASN A 15 32.282 1.513 -0.815 1.00 0.00 H new ATOM 0 HB3 ASN A 15 32.880 -0.069 -1.273 1.00 0.00 H new ATOM 0 HD21 ASN A 15 35.486 3.000 -1.373 1.00 0.00 H new ATOM 0 HD22 ASN A 15 33.985 2.963 -0.443 1.00 0.00 H new ATOM 230 N THR A 16 30.561 -0.646 -1.830 1.00 0.00 N ATOM 231 CA THR A 16 29.345 -1.522 -1.816 1.00 0.00 C ATOM 232 C THR A 16 28.765 -1.654 -0.416 1.00 0.00 C ATOM 233 O THR A 16 29.454 -1.993 0.522 1.00 0.00 O ATOM 234 CB THR A 16 29.792 -2.876 -2.335 1.00 0.00 C ATOM 235 OG1 THR A 16 31.169 -2.830 -2.685 1.00 0.00 O ATOM 236 CG2 THR A 16 28.954 -3.232 -3.563 1.00 0.00 C ATOM 0 H THR A 16 31.174 -0.714 -1.018 1.00 0.00 H new ATOM 0 HA THR A 16 28.557 -1.093 -2.435 1.00 0.00 H new ATOM 0 HB THR A 16 29.654 -3.632 -1.562 1.00 0.00 H new ATOM 0 HG1 THR A 16 31.451 -3.707 -3.018 1.00 0.00 H new ATOM 0 HG21 THR A 16 29.265 -4.204 -3.947 1.00 0.00 H new ATOM 0 HG22 THR A 16 27.901 -3.272 -3.286 1.00 0.00 H new ATOM 0 HG23 THR A 16 29.098 -2.475 -4.334 1.00 0.00 H new ATOM 244 N CYS A 17 27.499 -1.395 -0.270 1.00 0.00 N ATOM 245 CA CYS A 17 26.874 -1.499 1.077 1.00 0.00 C ATOM 246 C CYS A 17 25.925 -2.692 1.188 1.00 0.00 C ATOM 247 O CYS A 17 25.699 -3.431 0.252 1.00 0.00 O ATOM 248 CB CYS A 17 26.085 -0.212 1.279 1.00 0.00 C ATOM 249 SG CYS A 17 27.192 1.232 1.312 1.00 0.00 S ATOM 0 H CYS A 17 26.869 -1.116 -1.023 1.00 0.00 H new ATOM 0 HA CYS A 17 27.648 -1.644 1.830 1.00 0.00 H new ATOM 0 HB2 CYS A 17 25.356 -0.098 0.476 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.525 -0.267 2.213 1.00 0.00 H new ATOM 254 N ARG A 18 25.355 -2.844 2.350 1.00 0.00 N ATOM 255 CA ARG A 18 24.384 -3.936 2.617 1.00 0.00 C ATOM 256 C ARG A 18 23.278 -3.346 3.486 1.00 0.00 C ATOM 257 O ARG A 18 23.429 -3.217 4.689 1.00 0.00 O ATOM 258 CB ARG A 18 25.171 -5.004 3.378 1.00 0.00 C ATOM 259 CG ARG A 18 24.292 -6.241 3.579 1.00 0.00 C ATOM 260 CD ARG A 18 25.005 -7.227 4.507 1.00 0.00 C ATOM 261 NE ARG A 18 23.927 -8.118 5.021 1.00 0.00 N ATOM 262 CZ ARG A 18 23.482 -7.966 6.239 1.00 0.00 C ATOM 263 NH1 ARG A 18 22.784 -6.909 6.552 1.00 0.00 N ATOM 264 NH2 ARG A 18 23.736 -8.873 7.142 1.00 0.00 N ATOM 0 H ARG A 18 25.529 -2.235 3.150 1.00 0.00 H new ATOM 0 HA ARG A 18 23.936 -4.364 1.720 1.00 0.00 H new ATOM 0 HB2 ARG A 18 26.071 -5.271 2.824 1.00 0.00 H new ATOM 0 HB3 ARG A 18 25.494 -4.614 4.343 1.00 0.00 H new ATOM 0 HG2 ARG A 18 23.332 -5.952 4.006 1.00 0.00 H new ATOM 0 HG3 ARG A 18 24.085 -6.713 2.619 1.00 0.00 H new ATOM 0 HD2 ARG A 18 25.765 -7.795 3.971 1.00 0.00 H new ATOM 0 HD3 ARG A 18 25.510 -6.708 5.321 1.00 0.00 H new ATOM 0 HE ARG A 18 23.537 -8.846 4.422 1.00 0.00 H new ATOM 0 HH11 ARG A 18 22.586 -6.201 5.845 1.00 0.00 H new ATOM 0 HH12 ARG A 18 22.437 -6.791 7.504 1.00 0.00 H new ATOM 0 HH21 ARG A 18 24.281 -9.699 6.896 1.00 0.00 H new ATOM 0 HH22 ARG A 18 23.389 -8.756 8.094 1.00 0.00 H new ATOM 278 N CYS A 19 22.196 -2.921 2.890 1.00 0.00 N ATOM 279 CA CYS A 19 21.123 -2.273 3.692 1.00 0.00 C ATOM 280 C CYS A 19 20.597 -3.235 4.757 1.00 0.00 C ATOM 281 O CYS A 19 20.362 -4.400 4.503 1.00 0.00 O ATOM 282 CB CYS A 19 20.065 -1.870 2.667 1.00 0.00 C ATOM 283 SG CYS A 19 18.888 -0.725 3.426 1.00 0.00 S ATOM 0 H CYS A 19 22.011 -2.994 1.890 1.00 0.00 H new ATOM 0 HA CYS A 19 21.466 -1.402 4.250 1.00 0.00 H new ATOM 0 HB2 CYS A 19 20.540 -1.401 1.805 1.00 0.00 H new ATOM 0 HB3 CYS A 19 19.543 -2.754 2.301 1.00 0.00 H new ATOM 288 N GLY A 20 20.457 -2.755 5.966 1.00 0.00 N ATOM 289 CA GLY A 20 19.998 -3.638 7.081 1.00 0.00 C ATOM 290 C GLY A 20 18.486 -3.872 7.020 1.00 0.00 C ATOM 291 O GLY A 20 17.782 -3.289 6.219 1.00 0.00 O ATOM 0 H GLY A 20 20.641 -1.787 6.230 1.00 0.00 H new ATOM 0 HA2 GLY A 20 20.518 -4.594 7.028 1.00 0.00 H new ATOM 0 HA3 GLY A 20 20.260 -3.185 8.037 1.00 0.00 H new ATOM 295 N ALA A 21 17.990 -4.728 7.879 1.00 0.00 N ATOM 296 CA ALA A 21 16.527 -5.020 7.903 1.00 0.00 C ATOM 297 C ALA A 21 15.735 -3.714 7.909 1.00 0.00 C ATOM 298 O ALA A 21 14.581 -3.672 7.532 1.00 0.00 O ATOM 299 CB ALA A 21 16.300 -5.786 9.204 1.00 0.00 C ATOM 0 H ALA A 21 18.541 -5.239 8.568 1.00 0.00 H new ATOM 0 HA ALA A 21 16.202 -5.589 7.032 1.00 0.00 H new ATOM 0 HB1 ALA A 21 15.244 -6.039 9.298 1.00 0.00 H new ATOM 0 HB2 ALA A 21 16.893 -6.701 9.196 1.00 0.00 H new ATOM 0 HB3 ALA A 21 16.601 -5.166 10.049 1.00 0.00 H new ATOM 305 N ASP A 22 16.348 -2.648 8.332 1.00 0.00 N ATOM 306 CA ASP A 22 15.640 -1.339 8.353 1.00 0.00 C ATOM 307 C ASP A 22 16.081 -0.510 7.145 1.00 0.00 C ATOM 308 O ASP A 22 17.228 -0.545 6.747 1.00 0.00 O ATOM 309 CB ASP A 22 16.081 -0.670 9.656 1.00 0.00 C ATOM 310 CG ASP A 22 17.607 -0.570 9.687 1.00 0.00 C ATOM 311 OD1 ASP A 22 18.125 0.430 9.221 1.00 0.00 O ATOM 312 OD2 ASP A 22 18.232 -1.497 10.177 1.00 0.00 O ATOM 0 H ASP A 22 17.312 -2.625 8.665 1.00 0.00 H new ATOM 0 HA ASP A 22 14.556 -1.442 8.303 1.00 0.00 H new ATOM 0 HB2 ASP A 22 15.639 0.323 9.735 1.00 0.00 H new ATOM 0 HB3 ASP A 22 15.726 -1.246 10.511 1.00 0.00 H new ATOM 317 N GLY A 23 15.182 0.222 6.547 1.00 0.00 N ATOM 318 CA GLY A 23 15.564 1.038 5.360 1.00 0.00 C ATOM 319 C GLY A 23 16.147 2.378 5.816 1.00 0.00 C ATOM 320 O GLY A 23 15.676 3.429 5.430 1.00 0.00 O ATOM 0 H GLY A 23 14.204 0.291 6.827 1.00 0.00 H new ATOM 0 HA2 GLY A 23 16.295 0.499 4.757 1.00 0.00 H new ATOM 0 HA3 GLY A 23 14.692 1.207 4.728 1.00 0.00 H new ATOM 324 N LYS A 24 17.164 2.355 6.640 1.00 0.00 N ATOM 325 CA LYS A 24 17.769 3.636 7.116 1.00 0.00 C ATOM 326 C LYS A 24 19.258 3.468 7.418 1.00 0.00 C ATOM 327 O LYS A 24 19.901 4.390 7.876 1.00 0.00 O ATOM 328 CB LYS A 24 17.012 4.005 8.399 1.00 0.00 C ATOM 329 CG LYS A 24 15.511 4.158 8.120 1.00 0.00 C ATOM 330 CD LYS A 24 15.276 5.339 7.176 1.00 0.00 C ATOM 331 CE LYS A 24 14.974 6.595 7.997 1.00 0.00 C ATOM 332 NZ LYS A 24 13.575 6.414 8.476 1.00 0.00 N ATOM 0 H LYS A 24 17.600 1.507 7.003 1.00 0.00 H new ATOM 0 HA LYS A 24 17.688 4.411 6.354 1.00 0.00 H new ATOM 0 HB2 LYS A 24 17.170 3.235 9.154 1.00 0.00 H new ATOM 0 HB3 LYS A 24 17.408 4.936 8.805 1.00 0.00 H new ATOM 0 HG2 LYS A 24 15.119 3.243 7.676 1.00 0.00 H new ATOM 0 HG3 LYS A 24 14.972 4.315 9.055 1.00 0.00 H new ATOM 0 HD2 LYS A 24 16.156 5.501 6.553 1.00 0.00 H new ATOM 0 HD3 LYS A 24 14.445 5.122 6.504 1.00 0.00 H new ATOM 0 HE2 LYS A 24 15.667 6.697 8.832 1.00 0.00 H new ATOM 0 HE3 LYS A 24 15.070 7.496 7.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 13.023 7.270 8.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 13.146 5.598 7.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 13.578 6.248 9.503 1.00 0.00 H new ATOM 346 N SER A 25 19.831 2.325 7.160 1.00 0.00 N ATOM 347 CA SER A 25 21.277 2.182 7.438 1.00 0.00 C ATOM 348 C SER A 25 21.818 0.941 6.743 1.00 0.00 C ATOM 349 O SER A 25 21.078 0.190 6.145 1.00 0.00 O ATOM 350 CB SER A 25 21.393 2.052 8.955 1.00 0.00 C ATOM 351 OG SER A 25 20.248 1.378 9.458 1.00 0.00 O ATOM 0 H SER A 25 19.367 1.502 6.776 1.00 0.00 H new ATOM 0 HA SER A 25 21.853 3.031 7.070 1.00 0.00 H new ATOM 0 HB2 SER A 25 22.297 1.502 9.216 1.00 0.00 H new ATOM 0 HB3 SER A 25 21.478 3.039 9.411 1.00 0.00 H new ATOM 0 HG SER A 25 19.869 0.808 8.756 1.00 0.00 H new ATOM 357 N ALA A 26 23.099 0.722 6.799 1.00 0.00 N ATOM 358 CA ALA A 26 23.661 -0.476 6.123 1.00 0.00 C ATOM 359 C ALA A 26 25.161 -0.599 6.373 1.00 0.00 C ATOM 360 O ALA A 26 25.868 0.387 6.452 1.00 0.00 O ATOM 361 CB ALA A 26 23.416 -0.232 4.641 1.00 0.00 C ATOM 0 H ALA A 26 23.776 1.315 7.279 1.00 0.00 H new ATOM 0 HA ALA A 26 23.201 -1.393 6.491 1.00 0.00 H new ATOM 0 HB1 ALA A 26 23.802 -1.073 4.065 1.00 0.00 H new ATOM 0 HB2 ALA A 26 22.346 -0.130 4.461 1.00 0.00 H new ATOM 0 HB3 ALA A 26 23.924 0.682 4.334 1.00 0.00 H new ATOM 367 N ALA A 27 25.669 -1.797 6.434 1.00 0.00 N ATOM 368 CA ALA A 27 27.140 -1.948 6.604 1.00 0.00 C ATOM 369 C ALA A 27 27.743 -1.908 5.212 1.00 0.00 C ATOM 370 O ALA A 27 27.167 -2.415 4.275 1.00 0.00 O ATOM 371 CB ALA A 27 27.371 -3.306 7.250 1.00 0.00 C ATOM 0 H ALA A 27 25.139 -2.666 6.375 1.00 0.00 H new ATOM 0 HA ALA A 27 27.587 -1.169 7.222 1.00 0.00 H new ATOM 0 HB1 ALA A 27 28.440 -3.463 7.395 1.00 0.00 H new ATOM 0 HB2 ALA A 27 26.865 -3.341 8.215 1.00 0.00 H new ATOM 0 HB3 ALA A 27 26.974 -4.089 6.603 1.00 0.00 H new ATOM 377 N CYS A 28 28.858 -1.285 5.034 1.00 0.00 N ATOM 378 CA CYS A 28 29.397 -1.207 3.657 1.00 0.00 C ATOM 379 C CYS A 28 30.833 -1.705 3.551 1.00 0.00 C ATOM 380 O CYS A 28 31.412 -2.215 4.490 1.00 0.00 O ATOM 381 CB CYS A 28 29.306 0.277 3.310 1.00 0.00 C ATOM 382 SG CYS A 28 29.068 0.501 1.528 1.00 0.00 S ATOM 0 H CYS A 28 29.413 -0.834 5.761 1.00 0.00 H new ATOM 0 HA CYS A 28 28.837 -1.846 2.974 1.00 0.00 H new ATOM 0 HB2 CYS A 28 28.478 0.733 3.853 1.00 0.00 H new ATOM 0 HB3 CYS A 28 30.215 0.787 3.628 1.00 0.00 H new ATOM 387 N THR A 29 31.399 -1.541 2.391 1.00 0.00 N ATOM 388 CA THR A 29 32.793 -1.971 2.151 1.00 0.00 C ATOM 389 C THR A 29 33.476 -0.872 1.351 1.00 0.00 C ATOM 390 O THR A 29 32.818 -0.045 0.739 1.00 0.00 O ATOM 391 CB THR A 29 32.690 -3.293 1.369 1.00 0.00 C ATOM 392 OG1 THR A 29 33.662 -4.204 1.862 1.00 0.00 O ATOM 393 CG2 THR A 29 32.930 -3.057 -0.124 1.00 0.00 C ATOM 0 H THR A 29 30.940 -1.117 1.584 1.00 0.00 H new ATOM 0 HA THR A 29 33.376 -2.132 3.058 1.00 0.00 H new ATOM 0 HB THR A 29 31.689 -3.703 1.502 1.00 0.00 H new ATOM 0 HG1 THR A 29 33.599 -5.048 1.368 1.00 0.00 H new ATOM 0 HG21 THR A 29 32.853 -4.004 -0.659 1.00 0.00 H new ATOM 0 HG22 THR A 29 32.183 -2.362 -0.507 1.00 0.00 H new ATOM 0 HG23 THR A 29 33.925 -2.637 -0.271 1.00 0.00 H new ATOM 401 N LEU A 30 34.773 -0.846 1.372 1.00 0.00 N ATOM 402 CA LEU A 30 35.505 0.228 0.655 1.00 0.00 C ATOM 403 C LEU A 30 36.293 -0.304 -0.541 1.00 0.00 C ATOM 404 O LEU A 30 36.497 -1.489 -0.708 1.00 0.00 O ATOM 405 CB LEU A 30 36.453 0.812 1.706 1.00 0.00 C ATOM 406 CG LEU A 30 35.649 1.310 2.916 1.00 0.00 C ATOM 407 CD1 LEU A 30 34.405 2.064 2.441 1.00 0.00 C ATOM 408 CD2 LEU A 30 35.224 0.122 3.782 1.00 0.00 C ATOM 0 H LEU A 30 35.361 -1.524 1.856 1.00 0.00 H new ATOM 0 HA LEU A 30 34.818 0.967 0.241 1.00 0.00 H new ATOM 0 HB2 LEU A 30 37.171 0.055 2.022 1.00 0.00 H new ATOM 0 HB3 LEU A 30 37.025 1.634 1.276 1.00 0.00 H new ATOM 0 HG LEU A 30 36.275 1.981 3.504 1.00 0.00 H new ATOM 0 HD11 LEU A 30 33.840 2.414 3.305 1.00 0.00 H new ATOM 0 HD12 LEU A 30 34.707 2.918 1.834 1.00 0.00 H new ATOM 0 HD13 LEU A 30 33.781 1.398 1.845 1.00 0.00 H new ATOM 0 HD21 LEU A 30 34.654 0.482 4.639 1.00 0.00 H new ATOM 0 HD22 LEU A 30 34.605 -0.555 3.193 1.00 0.00 H new ATOM 0 HD23 LEU A 30 36.110 -0.408 4.132 1.00 0.00 H new ATOM 420 N LYS A 31 36.724 0.603 -1.368 1.00 0.00 N ATOM 421 CA LYS A 31 37.499 0.260 -2.589 1.00 0.00 C ATOM 422 C LYS A 31 37.570 1.512 -3.462 1.00 0.00 C ATOM 423 O LYS A 31 36.966 2.521 -3.148 1.00 0.00 O ATOM 424 CB LYS A 31 36.707 -0.844 -3.296 1.00 0.00 C ATOM 425 CG LYS A 31 37.629 -2.029 -3.587 1.00 0.00 C ATOM 426 CD LYS A 31 37.041 -3.302 -2.976 1.00 0.00 C ATOM 427 CE LYS A 31 37.868 -4.511 -3.418 1.00 0.00 C ATOM 428 NZ LYS A 31 39.073 -4.497 -2.543 1.00 0.00 N ATOM 0 H LYS A 31 36.565 1.603 -1.243 1.00 0.00 H new ATOM 0 HA LYS A 31 38.513 -0.077 -2.373 1.00 0.00 H new ATOM 0 HB2 LYS A 31 35.873 -1.164 -2.672 1.00 0.00 H new ATOM 0 HB3 LYS A 31 36.283 -0.463 -4.225 1.00 0.00 H new ATOM 0 HG2 LYS A 31 37.749 -2.153 -4.663 1.00 0.00 H new ATOM 0 HG3 LYS A 31 38.620 -1.841 -3.175 1.00 0.00 H new ATOM 0 HD2 LYS A 31 37.038 -3.228 -1.889 1.00 0.00 H new ATOM 0 HD3 LYS A 31 36.004 -3.423 -3.290 1.00 0.00 H new ATOM 0 HE2 LYS A 31 37.306 -5.437 -3.300 1.00 0.00 H new ATOM 0 HE3 LYS A 31 38.144 -4.437 -4.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 39.602 -5.383 -2.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 39.680 -3.692 -2.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 38.780 -4.405 -1.549 1.00 0.00 H new ATOM 442 N ALA A 32 38.286 1.470 -4.549 1.00 0.00 N ATOM 443 CA ALA A 32 38.366 2.681 -5.416 1.00 0.00 C ATOM 444 C ALA A 32 36.965 3.248 -5.652 1.00 0.00 C ATOM 445 O ALA A 32 35.988 2.525 -5.687 1.00 0.00 O ATOM 446 CB ALA A 32 38.973 2.200 -6.731 1.00 0.00 C ATOM 0 H ALA A 32 38.815 0.660 -4.874 1.00 0.00 H new ATOM 0 HA ALA A 32 38.963 3.471 -4.962 1.00 0.00 H new ATOM 0 HB1 ALA A 32 39.062 3.040 -7.420 1.00 0.00 H new ATOM 0 HB2 ALA A 32 39.961 1.779 -6.543 1.00 0.00 H new ATOM 0 HB3 ALA A 32 38.331 1.437 -7.171 1.00 0.00 H new ATOM 452 N CYS A 33 36.859 4.535 -5.824 1.00 0.00 N ATOM 453 CA CYS A 33 35.520 5.150 -6.066 1.00 0.00 C ATOM 454 C CYS A 33 35.413 5.585 -7.529 1.00 0.00 C ATOM 455 O CYS A 33 35.786 6.686 -7.883 1.00 0.00 O ATOM 456 CB CYS A 33 35.458 6.363 -5.134 1.00 0.00 C ATOM 457 SG CYS A 33 35.738 5.835 -3.423 1.00 0.00 S ATOM 0 H CYS A 33 37.641 5.190 -5.808 1.00 0.00 H new ATOM 0 HA CYS A 33 34.701 4.457 -5.873 1.00 0.00 H new ATOM 0 HB2 CYS A 33 36.210 7.097 -5.426 1.00 0.00 H new ATOM 0 HB3 CYS A 33 34.487 6.850 -5.220 1.00 0.00 H new