USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 316 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 30 HIS HE2 : A 30 HIS NE2 : A 47 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -122:sc= 0.103 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.00912 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 142:sc= 3.49 (180deg=0.659) USER MOD Single : A 14 THR OG1 : rot 147:sc= 1.11 USER MOD Single : A 20 SER OG : rot 107:sc= 1.26 USER MOD Single : A 22 HIS :FLIP no HE2:sc= -4.16! C(o=-4.9!,f=-4.2!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= -0.0494 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0.0515 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 15.894 19.054 -9.331 1.00 0.00 N ATOM 2 CA GLY A 1 15.393 18.908 -7.945 1.00 0.00 C ATOM 3 C GLY A 1 15.063 17.469 -7.615 1.00 0.00 C ATOM 4 O GLY A 1 15.230 16.578 -8.452 1.00 0.00 O ATOM 0 H1 GLY A 1 16.841 19.483 -9.314 1.00 0.00 H new ATOM 0 H2 GLY A 1 15.946 18.118 -9.782 1.00 0.00 H new ATOM 0 H3 GLY A 1 15.247 19.663 -9.872 1.00 0.00 H new ATOM 0 HA2 GLY A 1 16.143 19.278 -7.246 1.00 0.00 H new ATOM 0 HA3 GLY A 1 14.504 19.524 -7.813 1.00 0.00 H new ATOM 10 N SER A 2 14.578 17.237 -6.405 1.00 0.00 N ATOM 11 CA SER A 2 14.204 15.901 -5.976 1.00 0.00 C ATOM 12 C SER A 2 12.778 15.581 -6.409 1.00 0.00 C ATOM 13 O SER A 2 11.823 15.820 -5.670 1.00 0.00 O ATOM 14 CB SER A 2 14.332 15.779 -4.456 1.00 0.00 C ATOM 15 OG SER A 2 15.205 16.772 -3.940 1.00 0.00 O ATOM 0 H SER A 2 14.434 17.961 -5.701 1.00 0.00 H new ATOM 0 HA SER A 2 14.879 15.185 -6.446 1.00 0.00 H new ATOM 0 HB2 SER A 2 13.349 15.878 -3.995 1.00 0.00 H new ATOM 0 HB3 SER A 2 14.707 14.789 -4.197 1.00 0.00 H new ATOM 0 HG SER A 2 15.271 16.676 -2.967 1.00 0.00 H new ATOM 21 N MET A 3 12.641 15.070 -7.623 1.00 0.00 N ATOM 22 CA MET A 3 11.337 14.722 -8.154 1.00 0.00 C ATOM 23 C MET A 3 10.846 13.426 -7.530 1.00 0.00 C ATOM 24 O MET A 3 11.590 12.443 -7.447 1.00 0.00 O ATOM 25 CB MET A 3 11.400 14.578 -9.676 1.00 0.00 C ATOM 26 CG MET A 3 10.062 14.246 -10.314 1.00 0.00 C ATOM 27 SD MET A 3 9.078 15.714 -10.674 1.00 0.00 S ATOM 28 CE MET A 3 8.073 15.118 -12.034 1.00 0.00 C ATOM 0 H MET A 3 13.419 14.888 -8.257 1.00 0.00 H new ATOM 0 HA MET A 3 10.639 15.522 -7.907 1.00 0.00 H new ATOM 0 HB2 MET A 3 11.776 15.507 -10.105 1.00 0.00 H new ATOM 0 HB3 MET A 3 12.117 13.797 -9.929 1.00 0.00 H new ATOM 0 HG2 MET A 3 10.232 13.692 -11.237 1.00 0.00 H new ATOM 0 HG3 MET A 3 9.500 13.591 -9.649 1.00 0.00 H new ATOM 0 HE1 MET A 3 7.408 15.913 -12.371 1.00 0.00 H new ATOM 0 HE2 MET A 3 8.719 14.812 -12.857 1.00 0.00 H new ATOM 0 HE3 MET A 3 7.480 14.266 -11.702 1.00 0.00 H new ATOM 38 N ALA A 4 9.597 13.430 -7.089 1.00 0.00 N ATOM 39 CA ALA A 4 8.988 12.254 -6.494 1.00 0.00 C ATOM 40 C ALA A 4 8.644 11.238 -7.576 1.00 0.00 C ATOM 41 O ALA A 4 7.511 11.187 -8.061 1.00 0.00 O ATOM 42 CB ALA A 4 7.748 12.655 -5.711 1.00 0.00 C ATOM 0 H ALA A 4 8.982 14.243 -7.134 1.00 0.00 H new ATOM 0 HA ALA A 4 9.695 11.791 -5.806 1.00 0.00 H new ATOM 0 HB1 ALA A 4 7.296 11.768 -5.267 1.00 0.00 H new ATOM 0 HB2 ALA A 4 8.026 13.354 -4.922 1.00 0.00 H new ATOM 0 HB3 ALA A 4 7.032 13.130 -6.382 1.00 0.00 H new ATOM 48 N ALA A 5 9.662 10.538 -8.057 1.00 0.00 N ATOM 49 CA ALA A 5 9.499 9.639 -9.190 1.00 0.00 C ATOM 50 C ALA A 5 9.830 8.200 -8.827 1.00 0.00 C ATOM 51 O ALA A 5 9.556 7.281 -9.595 1.00 0.00 O ATOM 52 CB ALA A 5 10.370 10.101 -10.346 1.00 0.00 C ATOM 0 H ALA A 5 10.609 10.576 -7.680 1.00 0.00 H new ATOM 0 HA ALA A 5 8.451 9.668 -9.488 1.00 0.00 H new ATOM 0 HB1 ALA A 5 10.243 9.424 -11.191 1.00 0.00 H new ATOM 0 HB2 ALA A 5 10.078 11.109 -10.642 1.00 0.00 H new ATOM 0 HB3 ALA A 5 11.415 10.103 -10.036 1.00 0.00 H new ATOM 58 N HIS A 6 10.445 8.004 -7.671 1.00 0.00 N ATOM 59 CA HIS A 6 10.826 6.670 -7.228 1.00 0.00 C ATOM 60 C HIS A 6 10.324 6.429 -5.816 1.00 0.00 C ATOM 61 O HIS A 6 10.784 7.073 -4.873 1.00 0.00 O ATOM 62 CB HIS A 6 12.346 6.486 -7.285 1.00 0.00 C ATOM 63 CG HIS A 6 12.949 6.852 -8.605 1.00 0.00 C ATOM 64 ND1 HIS A 6 12.669 6.183 -9.776 1.00 0.00 N ATOM 65 CD2 HIS A 6 13.804 7.843 -8.939 1.00 0.00 C ATOM 66 CE1 HIS A 6 13.326 6.745 -10.770 1.00 0.00 C ATOM 67 NE2 HIS A 6 14.024 7.758 -10.293 1.00 0.00 N ATOM 0 H HIS A 6 10.691 8.751 -7.022 1.00 0.00 H new ATOM 0 HA HIS A 6 10.370 5.943 -7.900 1.00 0.00 H new ATOM 0 HB2 HIS A 6 12.806 7.093 -6.505 1.00 0.00 H new ATOM 0 HB3 HIS A 6 12.585 5.446 -7.062 1.00 0.00 H new ATOM 0 HD2 HIS A 6 14.235 8.569 -8.266 1.00 0.00 H new ATOM 0 HE1 HIS A 6 13.298 6.429 -11.802 1.00 0.00 H new ATOM 0 HE2 HIS A 6 14.626 8.375 -10.838 1.00 0.00 H new ATOM 76 N SER A 7 9.300 5.586 -5.708 1.00 0.00 N ATOM 77 CA SER A 7 8.621 5.327 -4.444 1.00 0.00 C ATOM 78 C SER A 7 7.879 6.579 -3.981 1.00 0.00 C ATOM 79 O SER A 7 6.790 6.857 -4.478 1.00 0.00 O ATOM 80 CB SER A 7 9.610 4.828 -3.382 1.00 0.00 C ATOM 81 OG SER A 7 10.466 3.835 -3.927 1.00 0.00 O ATOM 0 H SER A 7 8.918 5.063 -6.496 1.00 0.00 H new ATOM 0 HA SER A 7 7.886 4.536 -4.595 1.00 0.00 H new ATOM 0 HB2 SER A 7 10.203 5.663 -3.008 1.00 0.00 H new ATOM 0 HB3 SER A 7 9.064 4.419 -2.532 1.00 0.00 H new ATOM 0 HG SER A 7 11.092 3.528 -3.238 1.00 0.00 H new ATOM 87 N ALA A 8 8.526 7.382 -3.134 1.00 0.00 N ATOM 88 CA ALA A 8 7.991 8.674 -2.694 1.00 0.00 C ATOM 89 C ALA A 8 6.506 8.604 -2.329 1.00 0.00 C ATOM 90 O ALA A 8 6.142 8.053 -1.293 1.00 0.00 O ATOM 91 CB ALA A 8 8.242 9.727 -3.761 1.00 0.00 C ATOM 0 H ALA A 8 9.436 7.156 -2.733 1.00 0.00 H new ATOM 0 HA ALA A 8 8.517 8.954 -1.781 1.00 0.00 H new ATOM 0 HB1 ALA A 8 7.842 10.685 -3.428 1.00 0.00 H new ATOM 0 HB2 ALA A 8 9.314 9.822 -3.934 1.00 0.00 H new ATOM 0 HB3 ALA A 8 7.750 9.431 -4.687 1.00 0.00 H new ATOM 97 N ASP A 9 5.647 9.149 -3.188 1.00 0.00 N ATOM 98 CA ASP A 9 4.212 9.141 -2.936 1.00 0.00 C ATOM 99 C ASP A 9 3.474 8.429 -4.057 1.00 0.00 C ATOM 100 O ASP A 9 2.250 8.497 -4.171 1.00 0.00 O ATOM 101 CB ASP A 9 3.689 10.569 -2.764 1.00 0.00 C ATOM 102 CG ASP A 9 2.501 10.654 -1.828 1.00 0.00 C ATOM 103 OD1 ASP A 9 2.535 10.023 -0.752 1.00 0.00 O ATOM 104 OD2 ASP A 9 1.538 11.385 -2.152 1.00 0.00 O ATOM 0 H ASP A 9 5.921 9.600 -4.061 1.00 0.00 H new ATOM 0 HA ASP A 9 4.029 8.596 -2.010 1.00 0.00 H new ATOM 0 HB2 ASP A 9 4.491 11.201 -2.383 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.406 10.967 -3.739 1.00 0.00 H new ATOM 109 N LEU A 10 4.223 7.624 -4.780 1.00 0.00 N ATOM 110 CA LEU A 10 3.664 6.743 -5.801 1.00 0.00 C ATOM 111 C LEU A 10 3.543 5.341 -5.237 1.00 0.00 C ATOM 112 O LEU A 10 2.535 4.658 -5.423 1.00 0.00 O ATOM 113 CB LEU A 10 4.551 6.709 -7.049 1.00 0.00 C ATOM 114 CG LEU A 10 4.826 8.062 -7.705 1.00 0.00 C ATOM 115 CD1 LEU A 10 6.279 8.151 -8.135 1.00 0.00 C ATOM 116 CD2 LEU A 10 3.904 8.277 -8.897 1.00 0.00 C ATOM 0 H LEU A 10 5.236 7.557 -4.682 1.00 0.00 H new ATOM 0 HA LEU A 10 2.684 7.125 -6.086 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.505 6.255 -6.782 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.083 6.057 -7.787 1.00 0.00 H new ATOM 0 HG LEU A 10 4.629 8.847 -6.975 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.462 9.119 -8.601 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.924 8.040 -7.263 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.496 7.358 -8.850 1.00 0.00 H new ATOM 0 HD21 LEU A 10 4.115 9.245 -9.350 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.069 7.489 -9.632 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.866 8.251 -8.564 1.00 0.00 H new ATOM 128 N LYS A 11 4.573 4.930 -4.521 1.00 0.00 N ATOM 129 CA LYS A 11 4.587 3.646 -3.885 1.00 0.00 C ATOM 130 C LYS A 11 4.534 3.807 -2.381 1.00 0.00 C ATOM 131 O LYS A 11 5.355 4.501 -1.782 1.00 0.00 O ATOM 132 CB LYS A 11 5.831 2.868 -4.283 1.00 0.00 C ATOM 133 CG LYS A 11 5.523 1.680 -5.167 1.00 0.00 C ATOM 134 CD LYS A 11 4.492 0.757 -4.527 1.00 0.00 C ATOM 135 CE LYS A 11 5.091 -0.067 -3.398 1.00 0.00 C ATOM 136 NZ LYS A 11 4.402 0.171 -2.099 1.00 0.00 N ATOM 0 H LYS A 11 5.417 5.483 -4.370 1.00 0.00 H new ATOM 0 HA LYS A 11 3.709 3.089 -4.212 1.00 0.00 H new ATOM 0 HB2 LYS A 11 6.519 3.534 -4.804 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.341 2.523 -3.384 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.151 2.029 -6.130 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.440 1.123 -5.362 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.663 1.351 -4.143 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.082 0.090 -5.285 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.029 -1.125 -3.651 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.149 0.175 -3.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.331 -0.724 -1.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.945 0.858 -1.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.448 0.545 -2.276 1.00 0.00 H new ATOM 150 N CYS A 12 3.528 3.196 -1.798 1.00 0.00 N ATOM 151 CA CYS A 12 3.287 3.253 -0.373 1.00 0.00 C ATOM 152 C CYS A 12 4.391 2.522 0.404 1.00 0.00 C ATOM 153 O CYS A 12 5.276 1.908 -0.197 1.00 0.00 O ATOM 154 CB CYS A 12 1.932 2.608 -0.136 1.00 0.00 C ATOM 155 SG CYS A 12 1.552 1.311 -1.353 1.00 0.00 S ATOM 0 H CYS A 12 2.844 2.637 -2.307 1.00 0.00 H new ATOM 0 HA CYS A 12 3.294 4.284 -0.019 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.908 2.179 0.866 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.158 3.374 -0.173 1.00 0.00 H new ATOM 160 N PRO A 13 4.384 2.616 1.745 1.00 0.00 N ATOM 161 CA PRO A 13 5.406 1.994 2.602 1.00 0.00 C ATOM 162 C PRO A 13 5.519 0.478 2.413 1.00 0.00 C ATOM 163 O PRO A 13 6.583 -0.105 2.628 1.00 0.00 O ATOM 164 CB PRO A 13 4.926 2.314 4.028 1.00 0.00 C ATOM 165 CG PRO A 13 3.506 2.743 3.882 1.00 0.00 C ATOM 166 CD PRO A 13 3.422 3.394 2.540 1.00 0.00 C ATOM 0 HA PRO A 13 6.399 2.376 2.366 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.008 1.441 4.675 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.530 3.102 4.478 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.830 1.891 3.948 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.222 3.437 4.673 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.415 3.339 2.125 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.692 4.449 2.584 1.00 0.00 H new ATOM 174 N THR A 14 4.395 -0.162 2.112 1.00 0.00 N ATOM 175 CA THR A 14 4.333 -1.616 2.006 1.00 0.00 C ATOM 176 C THR A 14 4.937 -2.131 0.695 1.00 0.00 C ATOM 177 O THR A 14 4.419 -1.866 -0.388 1.00 0.00 O ATOM 178 CB THR A 14 2.880 -2.101 2.125 1.00 0.00 C ATOM 179 OG1 THR A 14 2.216 -1.372 3.163 1.00 0.00 O ATOM 180 CG2 THR A 14 2.828 -3.590 2.428 1.00 0.00 C ATOM 0 H THR A 14 3.507 0.308 1.936 1.00 0.00 H new ATOM 0 HA THR A 14 4.926 -2.018 2.828 1.00 0.00 H new ATOM 0 HB THR A 14 2.377 -1.927 1.174 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.272 -1.255 2.928 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.789 -3.909 2.507 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.317 -4.142 1.625 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.341 -3.788 3.369 1.00 0.00 H new ATOM 188 N PRO A 15 6.055 -2.873 0.786 1.00 0.00 N ATOM 189 CA PRO A 15 6.762 -3.414 -0.387 1.00 0.00 C ATOM 190 C PRO A 15 5.954 -4.474 -1.127 1.00 0.00 C ATOM 191 O PRO A 15 6.092 -4.639 -2.341 1.00 0.00 O ATOM 192 CB PRO A 15 8.024 -4.046 0.213 1.00 0.00 C ATOM 193 CG PRO A 15 8.170 -3.410 1.546 1.00 0.00 C ATOM 194 CD PRO A 15 6.772 -3.177 2.031 1.00 0.00 C ATOM 0 HA PRO A 15 6.959 -2.636 -1.125 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.922 -5.128 0.300 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.896 -3.858 -0.413 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.721 -4.055 2.231 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.723 -2.473 1.476 1.00 0.00 H new ATOM 0 HD2 PRO A 15 6.364 -4.055 2.531 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.720 -2.352 2.742 1.00 0.00 H new ATOM 202 N GLY A 16 5.115 -5.193 -0.389 1.00 0.00 N ATOM 203 CA GLY A 16 4.293 -6.227 -0.987 1.00 0.00 C ATOM 204 C GLY A 16 3.032 -5.664 -1.606 1.00 0.00 C ATOM 205 O GLY A 16 2.177 -6.405 -2.088 1.00 0.00 O ATOM 0 H GLY A 16 4.990 -5.077 0.617 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.868 -6.751 -1.750 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.027 -6.962 -0.228 1.00 0.00 H new ATOM 209 N CYS A 17 2.918 -4.351 -1.577 1.00 0.00 N ATOM 210 CA CYS A 17 1.771 -3.665 -2.126 1.00 0.00 C ATOM 211 C CYS A 17 2.147 -2.971 -3.434 1.00 0.00 C ATOM 212 O CYS A 17 3.317 -2.944 -3.818 1.00 0.00 O ATOM 213 CB CYS A 17 1.273 -2.664 -1.096 1.00 0.00 C ATOM 214 SG CYS A 17 -0.330 -1.896 -1.460 1.00 0.00 S ATOM 0 H CYS A 17 3.620 -3.732 -1.171 1.00 0.00 H new ATOM 0 HA CYS A 17 0.976 -4.377 -2.351 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.204 -3.166 -0.131 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.018 -1.875 -0.992 1.00 0.00 H new ATOM 219 N ASP A 18 1.160 -2.393 -4.103 1.00 0.00 N ATOM 220 CA ASP A 18 1.400 -1.699 -5.364 1.00 0.00 C ATOM 221 C ASP A 18 0.914 -0.252 -5.293 1.00 0.00 C ATOM 222 O ASP A 18 1.347 0.595 -6.075 1.00 0.00 O ATOM 223 CB ASP A 18 0.718 -2.436 -6.526 1.00 0.00 C ATOM 224 CG ASP A 18 -0.693 -1.948 -6.798 1.00 0.00 C ATOM 225 OD1 ASP A 18 -1.533 -2.007 -5.880 1.00 0.00 O ATOM 226 OD2 ASP A 18 -0.972 -1.510 -7.933 1.00 0.00 O ATOM 0 H ASP A 18 0.187 -2.390 -3.796 1.00 0.00 H new ATOM 0 HA ASP A 18 2.475 -1.689 -5.543 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.318 -2.313 -7.428 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.690 -3.503 -6.305 1.00 0.00 H new ATOM 231 N GLY A 19 0.065 0.043 -4.314 1.00 0.00 N ATOM 232 CA GLY A 19 -0.400 1.407 -4.128 1.00 0.00 C ATOM 233 C GLY A 19 -1.815 1.626 -4.627 1.00 0.00 C ATOM 234 O GLY A 19 -2.384 2.705 -4.444 1.00 0.00 O ATOM 0 H GLY A 19 -0.308 -0.634 -3.648 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.351 1.660 -3.069 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.272 2.088 -4.650 1.00 0.00 H new ATOM 238 N SER A 20 -2.396 0.605 -5.232 1.00 0.00 N ATOM 239 CA SER A 20 -3.755 0.698 -5.732 1.00 0.00 C ATOM 240 C SER A 20 -4.695 -0.169 -4.901 1.00 0.00 C ATOM 241 O SER A 20 -4.297 -1.215 -4.384 1.00 0.00 O ATOM 242 CB SER A 20 -3.802 0.282 -7.202 1.00 0.00 C ATOM 243 OG SER A 20 -2.572 0.570 -7.850 1.00 0.00 O ATOM 0 H SER A 20 -1.948 -0.298 -5.389 1.00 0.00 H new ATOM 0 HA SER A 20 -4.086 1.733 -5.649 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.015 -0.784 -7.276 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.614 0.805 -7.706 1.00 0.00 H new ATOM 0 HG SER A 20 -2.085 -0.265 -8.012 1.00 0.00 H new ATOM 249 N GLY A 21 -5.928 0.294 -4.744 1.00 0.00 N ATOM 250 CA GLY A 21 -6.902 -0.441 -3.966 1.00 0.00 C ATOM 251 C GLY A 21 -6.865 -0.068 -2.503 1.00 0.00 C ATOM 252 O GLY A 21 -6.130 0.827 -2.108 1.00 0.00 O ATOM 0 H GLY A 21 -6.270 1.168 -5.143 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.899 -0.250 -4.362 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.716 -1.510 -4.071 1.00 0.00 H new ATOM 256 N HIS A 22 -7.651 -0.771 -1.714 1.00 0.00 N ATOM 257 CA HIS A 22 -7.707 -0.591 -0.263 1.00 0.00 C ATOM 258 C HIS A 22 -8.123 -1.900 0.392 1.00 0.00 C ATOM 259 O HIS A 22 -8.805 -2.715 -0.229 1.00 0.00 O ATOM 260 CB HIS A 22 -8.707 0.511 0.151 1.00 0.00 C ATOM 261 CG HIS A 22 -8.121 1.882 0.378 1.00 0.00 C ATOM 262 ND1 HIS A 22 -7.440 2.723 -0.437 1.00 0.00 N flip ATOM 263 CD2 HIS A 22 -8.266 2.559 1.571 1.00 0.00 C flip ATOM 264 CE1 HIS A 22 -7.196 3.879 0.268 1.00 0.00 C flip ATOM 265 NE2 HIS A 22 -7.704 3.750 1.476 1.00 0.00 N flip ATOM 0 H HIS A 22 -8.281 -1.495 -2.059 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.714 -0.287 0.067 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.473 0.588 -0.621 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.207 0.195 1.066 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -7.159 2.534 -1.399 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -8.763 2.174 2.449 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -6.675 4.747 -0.107 1.00 0.00 H new ATOM 274 N ILE A 23 -7.839 -2.037 1.678 1.00 0.00 N ATOM 275 CA ILE A 23 -8.309 -3.187 2.441 1.00 0.00 C ATOM 276 C ILE A 23 -9.828 -3.110 2.602 1.00 0.00 C ATOM 277 O ILE A 23 -10.517 -4.133 2.654 1.00 0.00 O ATOM 278 CB ILE A 23 -7.599 -3.271 3.825 1.00 0.00 C ATOM 279 CG1 ILE A 23 -6.718 -4.525 3.896 1.00 0.00 C ATOM 280 CG2 ILE A 23 -8.588 -3.252 4.992 1.00 0.00 C ATOM 281 CD1 ILE A 23 -7.461 -5.820 3.632 1.00 0.00 C ATOM 0 H ILE A 23 -7.287 -1.369 2.216 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.060 -4.097 1.896 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.974 -2.383 3.919 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -5.909 -4.429 3.172 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.258 -4.577 4.883 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.041 -3.313 5.933 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.164 -2.327 4.966 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.264 -4.103 4.910 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.767 -6.658 3.701 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.253 -5.943 4.371 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -7.898 -5.792 2.634 1.00 0.00 H new ATOM 293 N THR A 24 -10.338 -1.880 2.624 1.00 0.00 N ATOM 294 CA THR A 24 -11.765 -1.636 2.761 1.00 0.00 C ATOM 295 C THR A 24 -12.517 -1.901 1.452 1.00 0.00 C ATOM 296 O THR A 24 -13.739 -2.051 1.453 1.00 0.00 O ATOM 297 CB THR A 24 -12.033 -0.191 3.250 1.00 0.00 C ATOM 298 OG1 THR A 24 -13.291 -0.124 3.935 1.00 0.00 O ATOM 299 CG2 THR A 24 -12.028 0.803 2.098 1.00 0.00 C ATOM 0 H THR A 24 -9.775 -1.033 2.548 1.00 0.00 H new ATOM 0 HA THR A 24 -12.140 -2.335 3.508 1.00 0.00 H new ATOM 0 HB THR A 24 -11.228 0.077 3.934 1.00 0.00 H new ATOM 0 HG1 THR A 24 -13.449 0.794 4.241 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.220 1.805 2.481 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.056 0.783 1.604 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.804 0.534 1.382 1.00 0.00 H new ATOM 307 N GLY A 25 -11.775 -2.020 0.351 1.00 0.00 N ATOM 308 CA GLY A 25 -12.382 -2.327 -0.934 1.00 0.00 C ATOM 309 C GLY A 25 -13.373 -1.268 -1.390 1.00 0.00 C ATOM 310 O GLY A 25 -14.488 -1.589 -1.800 1.00 0.00 O ATOM 0 H GLY A 25 -10.761 -1.909 0.327 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.598 -2.431 -1.684 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.891 -3.289 -0.869 1.00 0.00 H new ATOM 314 N ASN A 26 -12.986 -0.003 -1.274 1.00 0.00 N ATOM 315 CA ASN A 26 -13.873 1.097 -1.630 1.00 0.00 C ATOM 316 C ASN A 26 -13.123 2.241 -2.303 1.00 0.00 C ATOM 317 O ASN A 26 -13.700 3.298 -2.554 1.00 0.00 O ATOM 318 CB ASN A 26 -14.582 1.621 -0.383 1.00 0.00 C ATOM 319 CG ASN A 26 -15.885 0.911 -0.131 1.00 0.00 C ATOM 320 OD1 ASN A 26 -16.842 1.040 -0.896 1.00 0.00 O ATOM 321 ND2 ASN A 26 -15.932 0.150 0.940 1.00 0.00 N ATOM 0 H ASN A 26 -12.067 0.285 -0.937 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.603 0.709 -2.340 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -13.930 1.499 0.482 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.768 2.689 -0.494 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -16.785 -0.362 1.165 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -15.116 0.072 1.546 1.00 0.00 H new ATOM 328 N TYR A 27 -11.830 2.065 -2.545 1.00 0.00 N ATOM 329 CA TYR A 27 -11.031 3.127 -3.129 1.00 0.00 C ATOM 330 C TYR A 27 -10.230 2.617 -4.316 1.00 0.00 C ATOM 331 O TYR A 27 -9.923 1.428 -4.412 1.00 0.00 O ATOM 332 CB TYR A 27 -10.085 3.720 -2.088 1.00 0.00 C ATOM 333 CG TYR A 27 -10.780 4.487 -0.982 1.00 0.00 C ATOM 334 CD1 TYR A 27 -11.343 3.829 0.109 1.00 0.00 C ATOM 335 CD2 TYR A 27 -10.882 5.870 -1.035 1.00 0.00 C ATOM 336 CE1 TYR A 27 -11.987 4.533 1.110 1.00 0.00 C ATOM 337 CE2 TYR A 27 -11.520 6.580 -0.037 1.00 0.00 C ATOM 338 CZ TYR A 27 -12.072 5.908 1.031 1.00 0.00 C ATOM 339 OH TYR A 27 -12.719 6.615 2.021 1.00 0.00 O ATOM 0 H TYR A 27 -11.319 1.205 -2.347 1.00 0.00 H new ATOM 0 HA TYR A 27 -11.713 3.903 -3.476 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.500 2.914 -1.644 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.382 4.385 -2.590 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -11.276 2.753 0.174 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.454 6.401 -1.873 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -12.421 4.009 1.949 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.586 7.657 -0.094 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.688 7.572 1.813 1.00 0.00 H new ATOM 349 N ALA A 28 -9.888 3.524 -5.210 1.00 0.00 N ATOM 350 CA ALA A 28 -9.128 3.176 -6.396 1.00 0.00 C ATOM 351 C ALA A 28 -7.647 3.019 -6.076 1.00 0.00 C ATOM 352 O ALA A 28 -6.975 2.144 -6.629 1.00 0.00 O ATOM 353 CB ALA A 28 -9.327 4.224 -7.479 1.00 0.00 C ATOM 0 H ALA A 28 -10.126 4.513 -5.137 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.496 2.217 -6.761 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.750 3.949 -8.362 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.384 4.282 -7.739 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.990 5.194 -7.113 1.00 0.00 H new ATOM 359 N SER A 29 -7.126 3.877 -5.207 1.00 0.00 N ATOM 360 CA SER A 29 -5.707 3.851 -4.886 1.00 0.00 C ATOM 361 C SER A 29 -5.417 4.541 -3.554 1.00 0.00 C ATOM 362 O SER A 29 -6.313 5.095 -2.918 1.00 0.00 O ATOM 363 CB SER A 29 -4.905 4.525 -6.005 1.00 0.00 C ATOM 364 OG SER A 29 -5.739 5.355 -6.805 1.00 0.00 O ATOM 0 H SER A 29 -7.661 4.593 -4.716 1.00 0.00 H new ATOM 0 HA SER A 29 -5.406 2.807 -4.796 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.101 5.121 -5.572 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.437 3.764 -6.630 1.00 0.00 H new ATOM 0 HG SER A 29 -5.203 5.774 -7.510 1.00 0.00 H new ATOM 370 N HIS A 30 -4.160 4.473 -3.135 1.00 0.00 N ATOM 371 CA HIS A 30 -3.710 5.080 -1.894 1.00 0.00 C ATOM 372 C HIS A 30 -2.218 5.398 -1.997 1.00 0.00 C ATOM 373 O HIS A 30 -1.642 5.321 -3.082 1.00 0.00 O ATOM 374 CB HIS A 30 -3.965 4.132 -0.718 1.00 0.00 C ATOM 375 CG HIS A 30 -3.267 2.813 -0.851 1.00 0.00 C ATOM 376 ND1 HIS A 30 -3.797 1.722 -1.515 1.00 0.00 N ATOM 377 CD2 HIS A 30 -2.037 2.430 -0.428 1.00 0.00 C ATOM 378 CE1 HIS A 30 -2.888 0.740 -1.479 1.00 0.00 C ATOM 379 NE2 HIS A 30 -1.822 1.134 -0.833 1.00 0.00 N ATOM 0 H HIS A 30 -3.422 3.993 -3.650 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.266 6.002 -1.723 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.641 4.614 0.204 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -5.037 3.959 -0.627 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -4.716 1.674 -1.954 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.344 3.040 0.132 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.017 -0.237 -1.920 1.00 0.00 H new ATOM 387 N ARG A 31 -1.585 5.680 -0.862 1.00 0.00 N ATOM 388 CA ARG A 31 -0.149 5.942 -0.828 1.00 0.00 C ATOM 389 C ARG A 31 0.402 5.735 0.582 1.00 0.00 C ATOM 390 O ARG A 31 1.514 6.157 0.892 1.00 0.00 O ATOM 391 CB ARG A 31 0.154 7.370 -1.307 1.00 0.00 C ATOM 392 CG ARG A 31 -0.819 8.418 -0.784 1.00 0.00 C ATOM 393 CD ARG A 31 -1.278 9.363 -1.885 1.00 0.00 C ATOM 394 NE ARG A 31 -1.497 8.668 -3.155 1.00 0.00 N ATOM 395 CZ ARG A 31 -2.630 8.726 -3.856 1.00 0.00 C ATOM 396 NH1 ARG A 31 -3.660 9.445 -3.421 1.00 0.00 N ATOM 397 NH2 ARG A 31 -2.732 8.063 -5.000 1.00 0.00 N ATOM 0 H ARG A 31 -2.044 5.733 0.047 1.00 0.00 H new ATOM 0 HA ARG A 31 0.339 5.238 -1.502 1.00 0.00 H new ATOM 0 HB2 ARG A 31 1.164 7.640 -0.997 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.140 7.387 -2.397 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.685 7.923 -0.346 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.343 8.991 0.012 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.201 9.855 -1.578 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.532 10.145 -2.025 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.734 8.103 -3.528 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.588 9.959 -2.543 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.522 9.482 -3.965 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.945 7.511 -5.341 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -3.597 8.105 -5.539 1.00 0.00 H new ATOM 411 N SER A 32 -0.380 5.075 1.426 1.00 0.00 N ATOM 412 CA SER A 32 0.016 4.824 2.804 1.00 0.00 C ATOM 413 C SER A 32 -0.489 3.460 3.262 1.00 0.00 C ATOM 414 O SER A 32 -1.271 2.816 2.560 1.00 0.00 O ATOM 415 CB SER A 32 -0.541 5.923 3.711 1.00 0.00 C ATOM 416 OG SER A 32 -1.417 6.780 2.994 1.00 0.00 O ATOM 0 H SER A 32 -1.297 4.702 1.178 1.00 0.00 H new ATOM 0 HA SER A 32 1.104 4.828 2.864 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.073 5.473 4.549 1.00 0.00 H new ATOM 0 HB3 SER A 32 0.280 6.505 4.130 1.00 0.00 H new ATOM 0 HG SER A 32 -1.761 7.473 3.595 1.00 0.00 H new ATOM 422 N LEU A 33 -0.094 3.053 4.465 1.00 0.00 N ATOM 423 CA LEU A 33 -0.490 1.760 5.007 1.00 0.00 C ATOM 424 C LEU A 33 -1.933 1.791 5.484 1.00 0.00 C ATOM 425 O LEU A 33 -2.514 0.753 5.798 1.00 0.00 O ATOM 426 CB LEU A 33 0.416 1.388 6.175 1.00 0.00 C ATOM 427 CG LEU A 33 1.472 0.337 5.864 1.00 0.00 C ATOM 428 CD1 LEU A 33 2.736 0.611 6.657 1.00 0.00 C ATOM 429 CD2 LEU A 33 0.938 -1.052 6.167 1.00 0.00 C ATOM 0 H LEU A 33 0.502 3.603 5.084 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.397 1.017 4.215 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.916 2.290 6.528 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.204 1.026 6.995 1.00 0.00 H new ATOM 0 HG LEU A 33 1.715 0.387 4.803 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.483 -0.148 6.425 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.125 1.595 6.394 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.510 0.584 7.723 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.704 -1.794 5.940 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.671 -1.117 7.222 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.055 -1.243 5.557 1.00 0.00 H new ATOM 441 N SER A 34 -2.531 2.969 5.448 1.00 0.00 N ATOM 442 CA SER A 34 -3.926 3.134 5.809 1.00 0.00 C ATOM 443 C SER A 34 -4.824 2.699 4.656 1.00 0.00 C ATOM 444 O SER A 34 -6.051 2.648 4.784 1.00 0.00 O ATOM 445 CB SER A 34 -4.188 4.593 6.157 1.00 0.00 C ATOM 446 OG SER A 34 -3.008 5.368 5.997 1.00 0.00 O ATOM 0 H SER A 34 -2.066 3.833 5.169 1.00 0.00 H new ATOM 0 HA SER A 34 -4.150 2.511 6.675 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.978 4.988 5.518 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.542 4.669 7.185 1.00 0.00 H new ATOM 0 HG SER A 34 -3.197 6.302 6.224 1.00 0.00 H new ATOM 452 N GLY A 35 -4.196 2.381 3.529 1.00 0.00 N ATOM 453 CA GLY A 35 -4.934 1.945 2.370 1.00 0.00 C ATOM 454 C GLY A 35 -4.411 0.647 1.799 1.00 0.00 C ATOM 455 O GLY A 35 -5.053 0.059 0.931 1.00 0.00 O ATOM 0 H GLY A 35 -3.185 2.419 3.403 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.983 1.823 2.638 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -4.889 2.719 1.603 1.00 0.00 H new ATOM 459 N CYS A 36 -3.225 0.231 2.249 1.00 0.00 N ATOM 460 CA CYS A 36 -2.581 -0.978 1.742 1.00 0.00 C ATOM 461 C CYS A 36 -3.431 -2.226 1.987 1.00 0.00 C ATOM 462 O CYS A 36 -3.548 -2.699 3.119 1.00 0.00 O ATOM 463 CB CYS A 36 -1.216 -1.163 2.407 1.00 0.00 C ATOM 464 SG CYS A 36 0.075 -0.037 1.797 1.00 0.00 S ATOM 0 H CYS A 36 -2.690 0.719 2.968 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.462 -0.853 0.666 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.327 -1.021 3.482 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.887 -2.191 2.254 1.00 0.00 H new ATOM 469 N PRO A 37 -3.980 -2.816 0.920 1.00 0.00 N ATOM 470 CA PRO A 37 -4.744 -4.058 1.018 1.00 0.00 C ATOM 471 C PRO A 37 -3.840 -5.255 1.301 1.00 0.00 C ATOM 472 O PRO A 37 -4.293 -6.296 1.779 1.00 0.00 O ATOM 473 CB PRO A 37 -5.393 -4.187 -0.359 1.00 0.00 C ATOM 474 CG PRO A 37 -4.484 -3.447 -1.278 1.00 0.00 C ATOM 475 CD PRO A 37 -3.891 -2.329 -0.469 1.00 0.00 C ATOM 0 HA PRO A 37 -5.465 -4.038 1.836 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -5.490 -5.232 -0.655 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.396 -3.760 -0.365 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -3.705 -4.103 -1.666 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.031 -3.058 -2.137 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -2.859 -2.130 -0.758 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.445 -1.400 -0.604 1.00 0.00 H new ATOM 483 N ARG A 38 -2.552 -5.087 1.026 1.00 0.00 N ATOM 484 CA ARG A 38 -1.569 -6.136 1.255 1.00 0.00 C ATOM 485 C ARG A 38 -0.626 -5.746 2.387 1.00 0.00 C ATOM 486 O ARG A 38 0.588 -5.948 2.290 1.00 0.00 O ATOM 487 CB ARG A 38 -0.760 -6.396 -0.015 1.00 0.00 C ATOM 488 CG ARG A 38 -1.583 -6.967 -1.153 1.00 0.00 C ATOM 489 CD ARG A 38 -1.343 -6.201 -2.439 1.00 0.00 C ATOM 490 NE ARG A 38 -2.594 -5.836 -3.101 1.00 0.00 N ATOM 491 CZ ARG A 38 -2.702 -4.836 -3.974 1.00 0.00 C ATOM 492 NH1 ARG A 38 -1.665 -4.044 -4.205 1.00 0.00 N ATOM 493 NH2 ARG A 38 -3.854 -4.606 -4.588 1.00 0.00 N ATOM 0 H ARG A 38 -2.163 -4.226 0.641 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.102 -7.045 1.532 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.302 -5.462 -0.342 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.052 -7.085 0.216 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.328 -8.017 -1.299 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.641 -6.928 -0.895 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.771 -5.299 -2.222 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.739 -6.807 -3.114 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.431 -6.377 -2.882 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.785 -4.200 -3.714 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.747 -3.278 -4.874 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.663 -5.196 -4.393 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -3.932 -3.839 -5.256 1.00 0.00 H new ATOM 507 N ALA A 39 -1.190 -5.139 3.427 1.00 0.00 N ATOM 508 CA ALA A 39 -0.416 -4.663 4.571 1.00 0.00 C ATOM 509 C ALA A 39 0.512 -5.745 5.116 1.00 0.00 C ATOM 510 O ALA A 39 0.105 -6.894 5.305 1.00 0.00 O ATOM 511 CB ALA A 39 -1.348 -4.170 5.669 1.00 0.00 C ATOM 0 H ALA A 39 -2.192 -4.963 3.501 1.00 0.00 H new ATOM 0 HA ALA A 39 0.205 -3.836 4.227 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -0.759 -3.818 6.516 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -1.959 -3.352 5.287 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.994 -4.986 5.991 1.00 0.00 H new ATOM 517 N LYS A 40 1.761 -5.372 5.355 1.00 0.00 N ATOM 518 CA LYS A 40 2.746 -6.297 5.887 1.00 0.00 C ATOM 519 C LYS A 40 2.705 -6.287 7.413 1.00 0.00 C ATOM 520 O LYS A 40 2.256 -5.317 8.023 1.00 0.00 O ATOM 521 CB LYS A 40 4.152 -5.932 5.384 1.00 0.00 C ATOM 522 CG LYS A 40 4.858 -4.876 6.218 1.00 0.00 C ATOM 523 CD LYS A 40 5.066 -3.593 5.432 1.00 0.00 C ATOM 524 CE LYS A 40 4.520 -2.386 6.178 1.00 0.00 C ATOM 525 NZ LYS A 40 5.322 -2.068 7.387 1.00 0.00 N ATOM 0 H LYS A 40 2.115 -4.430 5.187 1.00 0.00 H new ATOM 0 HA LYS A 40 2.507 -7.302 5.538 1.00 0.00 H new ATOM 0 HB2 LYS A 40 4.764 -6.834 5.366 1.00 0.00 H new ATOM 0 HB3 LYS A 40 4.077 -5.577 4.356 1.00 0.00 H new ATOM 0 HG2 LYS A 40 4.271 -4.665 7.112 1.00 0.00 H new ATOM 0 HG3 LYS A 40 5.822 -5.259 6.552 1.00 0.00 H new ATOM 0 HD2 LYS A 40 6.129 -3.452 5.239 1.00 0.00 H new ATOM 0 HD3 LYS A 40 4.574 -3.676 4.463 1.00 0.00 H new ATOM 0 HE2 LYS A 40 4.510 -1.523 5.512 1.00 0.00 H new ATOM 0 HE3 LYS A 40 3.487 -2.576 6.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 4.915 -1.239 7.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 5.311 -2.882 8.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 6.302 -1.861 7.109 1.00 0.00 H new ATOM 539 N LYS A 41 3.194 -7.351 8.022 1.00 0.00 N ATOM 540 CA LYS A 41 3.254 -7.439 9.470 1.00 0.00 C ATOM 541 C LYS A 41 4.704 -7.406 9.931 1.00 0.00 C ATOM 542 O LYS A 41 5.427 -6.449 9.651 1.00 0.00 O ATOM 543 CB LYS A 41 2.566 -8.717 9.959 1.00 0.00 C ATOM 544 CG LYS A 41 1.076 -8.555 10.192 1.00 0.00 C ATOM 545 CD LYS A 41 0.270 -9.182 9.067 1.00 0.00 C ATOM 546 CE LYS A 41 -1.056 -9.728 9.563 1.00 0.00 C ATOM 547 NZ LYS A 41 -1.839 -10.354 8.465 1.00 0.00 N ATOM 0 H LYS A 41 3.557 -8.170 7.534 1.00 0.00 H new ATOM 0 HA LYS A 41 2.729 -6.584 9.896 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.727 -9.509 9.227 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.037 -9.041 10.887 1.00 0.00 H new ATOM 0 HG2 LYS A 41 0.802 -9.017 11.140 1.00 0.00 H new ATOM 0 HG3 LYS A 41 0.831 -7.496 10.271 1.00 0.00 H new ATOM 0 HD2 LYS A 41 0.090 -8.439 8.290 1.00 0.00 H new ATOM 0 HD3 LYS A 41 0.847 -9.986 8.611 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -0.876 -10.464 10.347 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -1.637 -8.922 10.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.738 -10.715 8.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.032 -9.645 7.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -1.295 -11.140 8.055 1.00 0.00 H new ATOM 561 N SER A 42 5.140 -8.476 10.575 1.00 0.00 N ATOM 562 CA SER A 42 6.512 -8.597 11.018 1.00 0.00 C ATOM 563 C SER A 42 7.404 -9.029 9.861 1.00 0.00 C ATOM 564 O SER A 42 7.408 -10.195 9.465 1.00 0.00 O ATOM 565 CB SER A 42 6.588 -9.603 12.163 1.00 0.00 C ATOM 566 OG SER A 42 5.298 -9.828 12.714 1.00 0.00 O ATOM 0 H SER A 42 4.554 -9.279 10.803 1.00 0.00 H new ATOM 0 HA SER A 42 6.865 -7.629 11.373 1.00 0.00 H new ATOM 0 HB2 SER A 42 7.005 -10.543 11.802 1.00 0.00 H new ATOM 0 HB3 SER A 42 7.261 -9.232 12.936 1.00 0.00 H new ATOM 0 HG SER A 42 5.363 -10.477 13.446 1.00 0.00 H new ATOM 572 N GLY A 43 8.085 -8.066 9.266 1.00 0.00 N ATOM 573 CA GLY A 43 8.886 -8.340 8.094 1.00 0.00 C ATOM 574 C GLY A 43 8.176 -7.910 6.830 1.00 0.00 C ATOM 575 O GLY A 43 7.143 -8.476 6.472 1.00 0.00 O ATOM 0 H GLY A 43 8.098 -7.094 9.575 1.00 0.00 H new ATOM 0 HA2 GLY A 43 9.840 -7.819 8.173 1.00 0.00 H new ATOM 0 HA3 GLY A 43 9.108 -9.406 8.044 1.00 0.00 H new ATOM 579 N LEU A 44 8.673 -6.843 6.215 1.00 0.00 N ATOM 580 CA LEU A 44 8.036 -6.264 5.032 1.00 0.00 C ATOM 581 C LEU A 44 7.895 -7.297 3.916 1.00 0.00 C ATOM 582 O LEU A 44 6.782 -7.676 3.547 1.00 0.00 O ATOM 583 CB LEU A 44 8.830 -5.048 4.531 1.00 0.00 C ATOM 584 CG LEU A 44 10.294 -4.977 4.978 1.00 0.00 C ATOM 585 CD1 LEU A 44 11.222 -5.399 3.850 1.00 0.00 C ATOM 586 CD2 LEU A 44 10.639 -3.571 5.444 1.00 0.00 C ATOM 0 H LEU A 44 9.518 -6.358 6.515 1.00 0.00 H new ATOM 0 HA LEU A 44 7.037 -5.938 5.320 1.00 0.00 H new ATOM 0 HB2 LEU A 44 8.802 -5.043 3.441 1.00 0.00 H new ATOM 0 HB3 LEU A 44 8.323 -4.143 4.867 1.00 0.00 H new ATOM 0 HG LEU A 44 10.430 -5.666 5.812 1.00 0.00 H new ATOM 0 HD11 LEU A 44 12.256 -5.341 4.189 1.00 0.00 H new ATOM 0 HD12 LEU A 44 10.994 -6.423 3.555 1.00 0.00 H new ATOM 0 HD13 LEU A 44 11.082 -4.736 2.996 1.00 0.00 H new ATOM 0 HD21 LEU A 44 11.682 -3.538 5.758 1.00 0.00 H new ATOM 0 HD22 LEU A 44 10.484 -2.868 4.626 1.00 0.00 H new ATOM 0 HD23 LEU A 44 9.999 -3.298 6.283 1.00 0.00 H new ATOM 598 N ARG A 45 9.024 -7.765 3.409 1.00 0.00 N ATOM 599 CA ARG A 45 9.049 -8.773 2.358 1.00 0.00 C ATOM 600 C ARG A 45 10.322 -9.593 2.478 1.00 0.00 C ATOM 601 O ARG A 45 11.275 -9.169 3.138 1.00 0.00 O ATOM 602 CB ARG A 45 8.981 -8.116 0.975 1.00 0.00 C ATOM 603 CG ARG A 45 7.565 -7.952 0.443 1.00 0.00 C ATOM 604 CD ARG A 45 7.460 -8.355 -1.019 1.00 0.00 C ATOM 605 NE ARG A 45 6.188 -9.015 -1.313 1.00 0.00 N ATOM 606 CZ ARG A 45 5.826 -9.437 -2.522 1.00 0.00 C ATOM 607 NH1 ARG A 45 6.613 -9.228 -3.570 1.00 0.00 N ATOM 608 NH2 ARG A 45 4.668 -10.062 -2.684 1.00 0.00 N ATOM 0 H ARG A 45 9.948 -7.458 3.713 1.00 0.00 H new ATOM 0 HA ARG A 45 8.181 -9.422 2.472 1.00 0.00 H new ATOM 0 HB2 ARG A 45 9.456 -7.136 1.024 1.00 0.00 H new ATOM 0 HB3 ARG A 45 9.557 -8.715 0.270 1.00 0.00 H new ATOM 0 HG2 ARG A 45 6.881 -8.558 1.037 1.00 0.00 H new ATOM 0 HG3 ARG A 45 7.252 -6.914 0.557 1.00 0.00 H new ATOM 0 HD2 ARG A 45 7.564 -7.471 -1.648 1.00 0.00 H new ATOM 0 HD3 ARG A 45 8.283 -9.024 -1.271 1.00 0.00 H new ATOM 0 HE ARG A 45 5.537 -9.161 -0.542 1.00 0.00 H new ATOM 0 HH11 ARG A 45 7.502 -8.741 -3.452 1.00 0.00 H new ATOM 0 HH12 ARG A 45 6.329 -9.554 -4.494 1.00 0.00 H new ATOM 0 HH21 ARG A 45 4.056 -10.219 -1.883 1.00 0.00 H new ATOM 0 HH22 ARG A 45 4.389 -10.386 -3.610 1.00 0.00 H new ATOM 622 N VAL A 46 10.345 -10.752 1.845 1.00 0.00 N ATOM 623 CA VAL A 46 11.520 -11.609 1.878 1.00 0.00 C ATOM 624 C VAL A 46 12.245 -11.568 0.543 1.00 0.00 C ATOM 625 O VAL A 46 11.576 -11.716 -0.501 1.00 0.00 O ATOM 626 CB VAL A 46 11.172 -13.074 2.222 1.00 0.00 C ATOM 627 CG1 VAL A 46 11.353 -13.329 3.709 1.00 0.00 C ATOM 628 CG2 VAL A 46 9.756 -13.422 1.786 1.00 0.00 C ATOM 629 OXT VAL A 46 13.475 -11.374 0.536 1.00 0.00 O ATOM 0 H VAL A 46 9.565 -11.123 1.302 1.00 0.00 H new ATOM 0 HA VAL A 46 12.166 -11.223 2.666 1.00 0.00 H new ATOM 0 HB VAL A 46 11.857 -13.720 1.673 1.00 0.00 H new ATOM 0 HG11 VAL A 46 11.103 -14.366 3.933 1.00 0.00 H new ATOM 0 HG12 VAL A 46 12.389 -13.137 3.988 1.00 0.00 H new ATOM 0 HG13 VAL A 46 10.697 -12.667 4.274 1.00 0.00 H new ATOM 0 HG21 VAL A 46 9.541 -14.460 2.042 1.00 0.00 H new ATOM 0 HG22 VAL A 46 9.048 -12.769 2.295 1.00 0.00 H new ATOM 0 HG23 VAL A 46 9.664 -13.288 0.708 1.00 0.00 H new TER 639 VAL A 46 HETATM 640 ZN ZN A 47 -0.202 0.153 -0.472 1.00 0.00 ZN