USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=12 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 Set 1.1: A 24 THR OG1 : rot 180:sc= 0.457 USER MOD Set 1.2: A 26 ASN : amide:sc= 0.471 K(o=0.93,f=0.37) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= -0.119 X(o=-0.12,f=-0.0035) USER MOD Single : A 7 SER OG : rot 180:sc= 0.165 USER MOD Single : A 11 LYS NZ :NH3+ -153:sc= 2.48 (180deg=2.2) USER MOD Single : A 14 THR OG1 : rot 80:sc= 0.987 USER MOD Single : A 20 SER OG : rot 100:sc= 1.31 USER MOD Single : A 22 HIS : no HE2:sc= -5.58! C(o=-5.6!,f=-5.6!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.0261 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= -0.0727 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 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 15.660 7.914 -2.101 1.00 0.00 N ATOM 2 CA GLY A 1 15.861 7.345 -3.454 1.00 0.00 C ATOM 3 C GLY A 1 15.696 8.380 -4.548 1.00 0.00 C ATOM 4 O GLY A 1 16.660 9.042 -4.942 1.00 0.00 O ATOM 0 H1 GLY A 1 15.783 7.167 -1.388 1.00 0.00 H new ATOM 0 H2 GLY A 1 16.356 8.669 -1.935 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.700 8.306 -2.029 1.00 0.00 H new ATOM 0 HA2 GLY A 1 16.858 6.910 -3.517 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.149 6.535 -3.614 1.00 0.00 H new ATOM 10 N SER A 2 14.480 8.504 -5.054 1.00 0.00 N ATOM 11 CA SER A 2 14.190 9.431 -6.136 1.00 0.00 C ATOM 12 C SER A 2 13.371 10.619 -5.638 1.00 0.00 C ATOM 13 O SER A 2 12.917 10.638 -4.489 1.00 0.00 O ATOM 14 CB SER A 2 13.439 8.706 -7.252 1.00 0.00 C ATOM 15 OG SER A 2 13.934 7.386 -7.426 1.00 0.00 O ATOM 0 H SER A 2 13.673 7.971 -4.730 1.00 0.00 H new ATOM 0 HA SER A 2 15.135 9.812 -6.524 1.00 0.00 H new ATOM 0 HB2 SER A 2 12.375 8.671 -7.016 1.00 0.00 H new ATOM 0 HB3 SER A 2 13.541 9.262 -8.184 1.00 0.00 H new ATOM 0 HG SER A 2 13.437 6.942 -8.144 1.00 0.00 H new ATOM 21 N MET A 3 13.175 11.599 -6.507 1.00 0.00 N ATOM 22 CA MET A 3 12.394 12.778 -6.174 1.00 0.00 C ATOM 23 C MET A 3 10.911 12.522 -6.422 1.00 0.00 C ATOM 24 O MET A 3 10.418 12.684 -7.539 1.00 0.00 O ATOM 25 CB MET A 3 12.869 13.975 -6.996 1.00 0.00 C ATOM 26 CG MET A 3 12.787 15.294 -6.254 1.00 0.00 C ATOM 27 SD MET A 3 13.612 16.636 -7.131 1.00 0.00 S ATOM 28 CE MET A 3 13.213 18.020 -6.066 1.00 0.00 C ATOM 0 H MET A 3 13.550 11.599 -7.456 1.00 0.00 H new ATOM 0 HA MET A 3 12.535 13.001 -5.116 1.00 0.00 H new ATOM 0 HB2 MET A 3 13.900 13.806 -7.306 1.00 0.00 H new ATOM 0 HB3 MET A 3 12.270 14.041 -7.904 1.00 0.00 H new ATOM 0 HG2 MET A 3 11.740 15.555 -6.100 1.00 0.00 H new ATOM 0 HG3 MET A 3 13.236 15.180 -5.267 1.00 0.00 H new ATOM 0 HE1 MET A 3 13.653 18.931 -6.472 1.00 0.00 H new ATOM 0 HE2 MET A 3 12.131 18.135 -6.008 1.00 0.00 H new ATOM 0 HE3 MET A 3 13.612 17.838 -5.068 1.00 0.00 H new ATOM 38 N ALA A 4 10.218 12.092 -5.380 1.00 0.00 N ATOM 39 CA ALA A 4 8.800 11.789 -5.469 1.00 0.00 C ATOM 40 C ALA A 4 8.090 12.195 -4.179 1.00 0.00 C ATOM 41 O ALA A 4 7.902 11.381 -3.272 1.00 0.00 O ATOM 42 CB ALA A 4 8.592 10.309 -5.758 1.00 0.00 C ATOM 0 H ALA A 4 10.620 11.944 -4.454 1.00 0.00 H new ATOM 0 HA ALA A 4 8.370 12.361 -6.291 1.00 0.00 H new ATOM 0 HB1 ALA A 4 7.525 10.097 -5.822 1.00 0.00 H new ATOM 0 HB2 ALA A 4 9.070 10.052 -6.703 1.00 0.00 H new ATOM 0 HB3 ALA A 4 9.032 9.716 -4.956 1.00 0.00 H new ATOM 48 N ALA A 5 7.778 13.479 -4.068 1.00 0.00 N ATOM 49 CA ALA A 5 7.165 14.013 -2.859 1.00 0.00 C ATOM 50 C ALA A 5 5.645 14.009 -2.955 1.00 0.00 C ATOM 51 O ALA A 5 4.950 14.184 -1.950 1.00 0.00 O ATOM 52 CB ALA A 5 7.672 15.419 -2.591 1.00 0.00 C ATOM 0 H ALA A 5 7.939 14.170 -4.800 1.00 0.00 H new ATOM 0 HA ALA A 5 7.447 13.367 -2.028 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.207 15.807 -1.685 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.754 15.397 -2.462 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.420 16.063 -3.433 1.00 0.00 H new ATOM 58 N HIS A 6 5.128 13.754 -4.147 1.00 0.00 N ATOM 59 CA HIS A 6 3.685 13.688 -4.345 1.00 0.00 C ATOM 60 C HIS A 6 3.282 12.311 -4.849 1.00 0.00 C ATOM 61 O HIS A 6 4.068 11.367 -4.770 1.00 0.00 O ATOM 62 CB HIS A 6 3.180 14.780 -5.309 1.00 0.00 C ATOM 63 CG HIS A 6 4.146 15.188 -6.383 1.00 0.00 C ATOM 64 ND1 HIS A 6 4.005 14.816 -7.702 1.00 0.00 N ATOM 65 CD2 HIS A 6 5.254 15.966 -6.332 1.00 0.00 C ATOM 66 CE1 HIS A 6 4.983 15.345 -8.413 1.00 0.00 C ATOM 67 NE2 HIS A 6 5.755 16.049 -7.605 1.00 0.00 N ATOM 0 H HIS A 6 5.681 13.590 -4.988 1.00 0.00 H new ATOM 0 HA HIS A 6 3.217 13.867 -3.377 1.00 0.00 H new ATOM 0 HB2 HIS A 6 2.264 14.427 -5.783 1.00 0.00 H new ATOM 0 HB3 HIS A 6 2.918 15.663 -4.726 1.00 0.00 H new ATOM 0 HD2 HIS A 6 5.666 16.434 -5.451 1.00 0.00 H new ATOM 0 HE1 HIS A 6 5.128 15.223 -9.476 1.00 0.00 H new ATOM 0 HE2 HIS A 6 6.587 16.569 -7.883 1.00 0.00 H new ATOM 76 N SER A 7 2.038 12.186 -5.294 1.00 0.00 N ATOM 77 CA SER A 7 1.502 10.910 -5.750 1.00 0.00 C ATOM 78 C SER A 7 2.280 10.382 -6.955 1.00 0.00 C ATOM 79 O SER A 7 2.058 10.805 -8.091 1.00 0.00 O ATOM 80 CB SER A 7 0.025 11.079 -6.101 1.00 0.00 C ATOM 81 OG SER A 7 -0.436 12.371 -5.733 1.00 0.00 O ATOM 0 H SER A 7 1.376 12.960 -5.349 1.00 0.00 H new ATOM 0 HA SER A 7 1.605 10.180 -4.947 1.00 0.00 H new ATOM 0 HB2 SER A 7 -0.119 10.928 -7.171 1.00 0.00 H new ATOM 0 HB3 SER A 7 -0.564 10.318 -5.589 1.00 0.00 H new ATOM 0 HG SER A 7 -1.383 12.459 -5.968 1.00 0.00 H new ATOM 87 N ALA A 8 3.208 9.474 -6.693 1.00 0.00 N ATOM 88 CA ALA A 8 4.034 8.889 -7.740 1.00 0.00 C ATOM 89 C ALA A 8 4.191 7.398 -7.505 1.00 0.00 C ATOM 90 O ALA A 8 3.845 6.898 -6.432 1.00 0.00 O ATOM 91 CB ALA A 8 5.397 9.558 -7.775 1.00 0.00 C ATOM 0 H ALA A 8 3.409 9.124 -5.756 1.00 0.00 H new ATOM 0 HA ALA A 8 3.544 9.047 -8.701 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.002 9.109 -8.563 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.275 10.623 -7.973 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.894 9.422 -6.814 1.00 0.00 H new ATOM 97 N ASP A 9 4.709 6.687 -8.495 1.00 0.00 N ATOM 98 CA ASP A 9 4.903 5.244 -8.379 1.00 0.00 C ATOM 99 C ASP A 9 6.188 4.927 -7.623 1.00 0.00 C ATOM 100 O ASP A 9 6.978 4.078 -8.036 1.00 0.00 O ATOM 101 CB ASP A 9 4.934 4.592 -9.762 1.00 0.00 C ATOM 102 CG ASP A 9 4.557 3.121 -9.728 1.00 0.00 C ATOM 103 OD1 ASP A 9 4.305 2.588 -8.630 1.00 0.00 O ATOM 104 OD2 ASP A 9 4.504 2.490 -10.809 1.00 0.00 O ATOM 0 H ASP A 9 5.003 7.082 -9.388 1.00 0.00 H new ATOM 0 HA ASP A 9 4.062 4.837 -7.818 1.00 0.00 H new ATOM 0 HB2 ASP A 9 4.250 5.122 -10.424 1.00 0.00 H new ATOM 0 HB3 ASP A 9 5.933 4.697 -10.186 1.00 0.00 H new ATOM 109 N LEU A 10 6.349 5.551 -6.468 1.00 0.00 N ATOM 110 CA LEU A 10 7.482 5.276 -5.599 1.00 0.00 C ATOM 111 C LEU A 10 7.092 4.206 -4.590 1.00 0.00 C ATOM 112 O LEU A 10 7.882 3.839 -3.717 1.00 0.00 O ATOM 113 CB LEU A 10 7.934 6.552 -4.877 1.00 0.00 C ATOM 114 CG LEU A 10 7.050 6.993 -3.710 1.00 0.00 C ATOM 115 CD1 LEU A 10 7.904 7.425 -2.529 1.00 0.00 C ATOM 116 CD2 LEU A 10 6.125 8.120 -4.135 1.00 0.00 C ATOM 0 H LEU A 10 5.705 6.256 -6.108 1.00 0.00 H new ATOM 0 HA LEU A 10 8.316 4.918 -6.203 1.00 0.00 H new ATOM 0 HB2 LEU A 10 8.947 6.400 -4.506 1.00 0.00 H new ATOM 0 HB3 LEU A 10 7.979 7.364 -5.603 1.00 0.00 H new ATOM 0 HG LEU A 10 6.439 6.144 -3.404 1.00 0.00 H new ATOM 0 HD11 LEU A 10 7.258 7.736 -1.708 1.00 0.00 H new ATOM 0 HD12 LEU A 10 8.527 6.591 -2.206 1.00 0.00 H new ATOM 0 HD13 LEU A 10 8.540 8.259 -2.826 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.504 8.419 -3.290 1.00 0.00 H new ATOM 0 HD22 LEU A 10 6.718 8.971 -4.469 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.488 7.779 -4.951 1.00 0.00 H new ATOM 128 N LYS A 11 5.854 3.724 -4.739 1.00 0.00 N ATOM 129 CA LYS A 11 5.273 2.697 -3.883 1.00 0.00 C ATOM 130 C LYS A 11 4.952 3.237 -2.497 1.00 0.00 C ATOM 131 O LYS A 11 5.691 4.052 -1.932 1.00 0.00 O ATOM 132 CB LYS A 11 6.185 1.474 -3.783 1.00 0.00 C ATOM 133 CG LYS A 11 6.236 0.661 -5.062 1.00 0.00 C ATOM 134 CD LYS A 11 4.877 0.071 -5.402 1.00 0.00 C ATOM 135 CE LYS A 11 4.827 -0.403 -6.845 1.00 0.00 C ATOM 136 NZ LYS A 11 3.700 0.210 -7.593 1.00 0.00 N ATOM 0 H LYS A 11 5.221 4.045 -5.471 1.00 0.00 H new ATOM 0 HA LYS A 11 4.337 2.387 -4.347 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.193 1.800 -3.527 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.840 0.837 -2.969 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.575 1.293 -5.883 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.966 -0.142 -4.955 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.663 -0.764 -4.735 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.101 0.819 -5.235 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.767 -0.158 -7.340 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.729 -1.488 -6.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.410 -0.424 -8.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.898 0.362 -6.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.002 1.122 -7.990 1.00 0.00 H new ATOM 150 N CYS A 12 3.849 2.762 -1.952 1.00 0.00 N ATOM 151 CA CYS A 12 3.426 3.127 -0.615 1.00 0.00 C ATOM 152 C CYS A 12 4.320 2.430 0.420 1.00 0.00 C ATOM 153 O CYS A 12 5.241 1.703 0.042 1.00 0.00 O ATOM 154 CB CYS A 12 1.966 2.720 -0.456 1.00 0.00 C ATOM 155 SG CYS A 12 1.473 1.395 -1.594 1.00 0.00 S ATOM 0 H CYS A 12 3.221 2.112 -2.424 1.00 0.00 H new ATOM 0 HA CYS A 12 3.518 4.201 -0.456 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.795 2.393 0.570 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.331 3.590 -0.623 1.00 0.00 H new ATOM 160 N PRO A 13 4.143 2.713 1.724 1.00 0.00 N ATOM 161 CA PRO A 13 5.004 2.153 2.776 1.00 0.00 C ATOM 162 C PRO A 13 5.112 0.624 2.734 1.00 0.00 C ATOM 163 O PRO A 13 6.123 0.059 3.156 1.00 0.00 O ATOM 164 CB PRO A 13 4.318 2.604 4.061 1.00 0.00 C ATOM 165 CG PRO A 13 3.639 3.875 3.692 1.00 0.00 C ATOM 166 CD PRO A 13 3.182 3.693 2.273 1.00 0.00 C ATOM 0 HA PRO A 13 6.034 2.495 2.670 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.604 1.859 4.412 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.039 2.757 4.864 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.795 4.075 4.353 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.319 4.722 3.779 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.158 3.321 2.226 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.206 4.632 1.720 1.00 0.00 H new ATOM 174 N THR A 14 4.088 -0.038 2.214 1.00 0.00 N ATOM 175 CA THR A 14 4.091 -1.493 2.107 1.00 0.00 C ATOM 176 C THR A 14 4.864 -1.968 0.878 1.00 0.00 C ATOM 177 O THR A 14 4.586 -1.558 -0.248 1.00 0.00 O ATOM 178 CB THR A 14 2.660 -2.050 2.066 1.00 0.00 C ATOM 179 OG1 THR A 14 1.923 -1.558 3.192 1.00 0.00 O ATOM 180 CG2 THR A 14 2.667 -3.571 2.088 1.00 0.00 C ATOM 0 H THR A 14 3.243 0.409 1.859 1.00 0.00 H new ATOM 0 HA THR A 14 4.593 -1.873 2.997 1.00 0.00 H new ATOM 0 HB THR A 14 2.188 -1.721 1.140 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.617 -0.645 3.009 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.642 -3.940 2.058 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.213 -3.945 1.222 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.152 -3.919 3.000 1.00 0.00 H new ATOM 188 N PRO A 15 5.906 -2.790 1.098 1.00 0.00 N ATOM 189 CA PRO A 15 6.779 -3.284 0.027 1.00 0.00 C ATOM 190 C PRO A 15 6.057 -4.219 -0.939 1.00 0.00 C ATOM 191 O PRO A 15 6.259 -4.143 -2.155 1.00 0.00 O ATOM 192 CB PRO A 15 7.882 -4.043 0.778 1.00 0.00 C ATOM 193 CG PRO A 15 7.823 -3.526 2.168 1.00 0.00 C ATOM 194 CD PRO A 15 6.376 -3.229 2.420 1.00 0.00 C ATOM 0 HA PRO A 15 7.149 -2.468 -0.594 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.711 -5.119 0.749 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.860 -3.864 0.331 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.203 -4.261 2.877 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.434 -2.630 2.280 1.00 0.00 H new ATOM 0 HD2 PRO A 15 5.836 -4.109 2.771 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.246 -2.453 3.175 1.00 0.00 H new ATOM 202 N GLY A 16 5.249 -5.128 -0.399 1.00 0.00 N ATOM 203 CA GLY A 16 4.564 -6.101 -1.230 1.00 0.00 C ATOM 204 C GLY A 16 3.290 -5.560 -1.850 1.00 0.00 C ATOM 205 O GLY A 16 2.528 -6.305 -2.471 1.00 0.00 O ATOM 0 H GLY A 16 5.057 -5.207 0.600 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.236 -6.430 -2.023 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.325 -6.979 -0.630 1.00 0.00 H new ATOM 209 N CYS A 17 3.040 -4.276 -1.654 1.00 0.00 N ATOM 210 CA CYS A 17 1.842 -3.634 -2.167 1.00 0.00 C ATOM 211 C CYS A 17 2.049 -3.142 -3.605 1.00 0.00 C ATOM 212 O CYS A 17 3.123 -3.320 -4.188 1.00 0.00 O ATOM 213 CB CYS A 17 1.486 -2.474 -1.252 1.00 0.00 C ATOM 214 SG CYS A 17 -0.236 -1.907 -1.345 1.00 0.00 S ATOM 0 H CYS A 17 3.659 -3.652 -1.137 1.00 0.00 H new ATOM 0 HA CYS A 17 1.026 -4.356 -2.187 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.699 -2.766 -0.224 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.140 -1.634 -1.487 1.00 0.00 H new ATOM 219 N ASP A 18 1.020 -2.511 -4.166 1.00 0.00 N ATOM 220 CA ASP A 18 1.097 -1.973 -5.523 1.00 0.00 C ATOM 221 C ASP A 18 0.757 -0.484 -5.537 1.00 0.00 C ATOM 222 O ASP A 18 1.245 0.265 -6.384 1.00 0.00 O ATOM 223 CB ASP A 18 0.165 -2.741 -6.476 1.00 0.00 C ATOM 224 CG ASP A 18 -1.216 -2.123 -6.601 1.00 0.00 C ATOM 225 OD1 ASP A 18 -1.985 -2.170 -5.621 1.00 0.00 O ATOM 226 OD2 ASP A 18 -1.542 -1.591 -7.684 1.00 0.00 O ATOM 0 H ASP A 18 0.124 -2.360 -3.703 1.00 0.00 H new ATOM 0 HA ASP A 18 2.122 -2.098 -5.872 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.625 -2.786 -7.463 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.064 -3.768 -6.124 1.00 0.00 H new ATOM 231 N GLY A 19 -0.023 -0.043 -4.556 1.00 0.00 N ATOM 232 CA GLY A 19 -0.347 1.369 -4.450 1.00 0.00 C ATOM 233 C GLY A 19 -1.775 1.682 -4.855 1.00 0.00 C ATOM 234 O GLY A 19 -2.250 2.803 -4.669 1.00 0.00 O ATOM 0 H GLY A 19 -0.436 -0.635 -3.835 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.186 1.697 -3.423 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.336 1.941 -5.078 1.00 0.00 H new ATOM 238 N SER A 20 -2.474 0.696 -5.383 1.00 0.00 N ATOM 239 CA SER A 20 -3.855 0.884 -5.791 1.00 0.00 C ATOM 240 C SER A 20 -4.779 0.009 -4.959 1.00 0.00 C ATOM 241 O SER A 20 -4.331 -0.938 -4.313 1.00 0.00 O ATOM 242 CB SER A 20 -4.016 0.564 -7.278 1.00 0.00 C ATOM 243 OG SER A 20 -2.795 0.756 -7.974 1.00 0.00 O ATOM 0 H SER A 20 -2.110 -0.244 -5.540 1.00 0.00 H new ATOM 0 HA SER A 20 -4.126 1.927 -5.627 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.349 -0.467 -7.398 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.789 1.201 -7.709 1.00 0.00 H new ATOM 0 HG SER A 20 -2.352 -0.109 -8.103 1.00 0.00 H new ATOM 249 N GLY A 21 -6.048 0.377 -4.911 1.00 0.00 N ATOM 250 CA GLY A 21 -7.000 -0.372 -4.119 1.00 0.00 C ATOM 251 C GLY A 21 -6.895 -0.044 -2.650 1.00 0.00 C ATOM 252 O GLY A 21 -6.203 0.891 -2.272 1.00 0.00 O ATOM 0 H GLY A 21 -6.437 1.180 -5.405 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -8.010 -0.157 -4.467 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.833 -1.439 -4.265 1.00 0.00 H new ATOM 256 N HIS A 22 -7.607 -0.798 -1.837 1.00 0.00 N ATOM 257 CA HIS A 22 -7.622 -0.619 -0.385 1.00 0.00 C ATOM 258 C HIS A 22 -8.032 -1.927 0.284 1.00 0.00 C ATOM 259 O HIS A 22 -8.687 -2.765 -0.338 1.00 0.00 O ATOM 260 CB HIS A 22 -8.622 0.473 0.041 1.00 0.00 C ATOM 261 CG HIS A 22 -8.069 1.863 0.219 1.00 0.00 C ATOM 262 ND1 HIS A 22 -8.068 2.506 1.441 1.00 0.00 N ATOM 263 CD2 HIS A 22 -7.573 2.760 -0.667 1.00 0.00 C ATOM 264 CE1 HIS A 22 -7.605 3.732 1.294 1.00 0.00 C ATOM 265 NE2 HIS A 22 -7.299 3.911 0.028 1.00 0.00 N ATOM 0 H HIS A 22 -8.200 -1.562 -2.161 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.620 -0.320 -0.079 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.417 0.516 -0.703 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.081 0.166 0.981 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -8.378 2.096 2.322 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.421 2.599 -1.724 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.496 4.465 2.080 1.00 0.00 H new ATOM 274 N ILE A 23 -7.789 -2.034 1.583 1.00 0.00 N ATOM 275 CA ILE A 23 -8.282 -3.173 2.348 1.00 0.00 C ATOM 276 C ILE A 23 -9.790 -3.025 2.559 1.00 0.00 C ATOM 277 O ILE A 23 -10.527 -4.011 2.631 1.00 0.00 O ATOM 278 CB ILE A 23 -7.534 -3.316 3.705 1.00 0.00 C ATOM 279 CG1 ILE A 23 -6.697 -4.601 3.720 1.00 0.00 C ATOM 280 CG2 ILE A 23 -8.490 -3.291 4.897 1.00 0.00 C ATOM 281 CD1 ILE A 23 -7.463 -5.843 3.304 1.00 0.00 C ATOM 0 H ILE A 23 -7.258 -1.353 2.126 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.088 -4.086 1.785 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.873 -2.455 3.802 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -5.843 -4.474 3.055 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.299 -4.751 4.724 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.922 -3.394 5.821 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.033 -2.346 4.908 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.198 -4.115 4.813 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.801 -6.708 3.341 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.301 -5.998 3.983 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -7.838 -5.716 2.288 1.00 0.00 H new ATOM 293 N THR A 24 -10.250 -1.778 2.581 1.00 0.00 N ATOM 294 CA THR A 24 -11.668 -1.483 2.713 1.00 0.00 C ATOM 295 C THR A 24 -12.411 -1.808 1.413 1.00 0.00 C ATOM 296 O THR A 24 -13.614 -2.063 1.423 1.00 0.00 O ATOM 297 CB THR A 24 -11.898 -0.001 3.106 1.00 0.00 C ATOM 298 OG1 THR A 24 -13.266 0.226 3.459 1.00 0.00 O ATOM 299 CG2 THR A 24 -11.508 0.939 1.979 1.00 0.00 C ATOM 0 H THR A 24 -9.655 -0.953 2.508 1.00 0.00 H new ATOM 0 HA THR A 24 -12.065 -2.112 3.510 1.00 0.00 H new ATOM 0 HB THR A 24 -11.264 0.204 3.968 1.00 0.00 H new ATOM 0 HG1 THR A 24 -13.389 1.167 3.705 1.00 0.00 H new ATOM 0 HG21 THR A 24 -11.682 1.970 2.288 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.453 0.805 1.742 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.109 0.719 1.097 1.00 0.00 H new ATOM 307 N GLY A 25 -11.669 -1.858 0.306 1.00 0.00 N ATOM 308 CA GLY A 25 -12.267 -2.181 -0.979 1.00 0.00 C ATOM 309 C GLY A 25 -13.306 -1.158 -1.392 1.00 0.00 C ATOM 310 O GLY A 25 -14.390 -1.516 -1.857 1.00 0.00 O ATOM 0 H GLY A 25 -10.665 -1.680 0.278 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.488 -2.234 -1.739 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.729 -3.167 -0.927 1.00 0.00 H new ATOM 314 N ASN A 26 -13.023 0.106 -1.108 1.00 0.00 N ATOM 315 CA ASN A 26 -13.987 1.175 -1.329 1.00 0.00 C ATOM 316 C ASN A 26 -13.356 2.352 -2.067 1.00 0.00 C ATOM 317 O ASN A 26 -13.975 3.405 -2.214 1.00 0.00 O ATOM 318 CB ASN A 26 -14.540 1.651 0.017 1.00 0.00 C ATOM 319 CG ASN A 26 -15.707 0.816 0.492 1.00 0.00 C ATOM 320 OD1 ASN A 26 -16.634 0.526 -0.265 1.00 0.00 O ATOM 321 ND2 ASN A 26 -15.665 0.414 1.748 1.00 0.00 N ATOM 0 H ASN A 26 -12.131 0.417 -0.723 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.794 0.782 -1.947 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -13.747 1.619 0.764 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.854 2.691 -0.070 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -16.419 -0.160 2.125 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -14.878 0.677 2.342 1.00 0.00 H new ATOM 328 N TYR A 27 -12.100 2.199 -2.467 1.00 0.00 N ATOM 329 CA TYR A 27 -11.381 3.275 -3.125 1.00 0.00 C ATOM 330 C TYR A 27 -10.728 2.789 -4.410 1.00 0.00 C ATOM 331 O TYR A 27 -10.831 1.614 -4.767 1.00 0.00 O ATOM 332 CB TYR A 27 -10.317 3.845 -2.190 1.00 0.00 C ATOM 333 CG TYR A 27 -10.877 4.646 -1.038 1.00 0.00 C ATOM 334 CD1 TYR A 27 -11.382 4.017 0.094 1.00 0.00 C ATOM 335 CD2 TYR A 27 -10.907 6.033 -1.085 1.00 0.00 C ATOM 336 CE1 TYR A 27 -11.902 4.749 1.143 1.00 0.00 C ATOM 337 CE2 TYR A 27 -11.425 6.771 -0.038 1.00 0.00 C ATOM 338 CZ TYR A 27 -11.922 6.125 1.073 1.00 0.00 C ATOM 339 OH TYR A 27 -12.437 6.856 2.120 1.00 0.00 O ATOM 0 H TYR A 27 -11.562 1.341 -2.346 1.00 0.00 H new ATOM 0 HA TYR A 27 -12.098 4.056 -3.376 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.720 3.024 -1.792 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.643 4.479 -2.766 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -11.367 2.939 0.154 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.519 6.544 -1.954 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -12.292 4.245 2.015 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.440 7.850 -0.090 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.376 7.812 1.913 1.00 0.00 H new ATOM 349 N ALA A 28 -10.022 3.689 -5.080 1.00 0.00 N ATOM 350 CA ALA A 28 -9.333 3.356 -6.315 1.00 0.00 C ATOM 351 C ALA A 28 -7.850 3.132 -6.060 1.00 0.00 C ATOM 352 O ALA A 28 -7.253 2.197 -6.596 1.00 0.00 O ATOM 353 CB ALA A 28 -9.536 4.456 -7.345 1.00 0.00 C ATOM 0 H ALA A 28 -9.912 4.659 -4.786 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.755 2.430 -6.706 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.014 4.193 -8.265 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.600 4.570 -7.551 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -9.139 5.395 -6.958 1.00 0.00 H new ATOM 359 N SER A 29 -7.261 3.982 -5.229 1.00 0.00 N ATOM 360 CA SER A 29 -5.840 3.881 -4.918 1.00 0.00 C ATOM 361 C SER A 29 -5.528 4.522 -3.570 1.00 0.00 C ATOM 362 O SER A 29 -6.420 5.029 -2.889 1.00 0.00 O ATOM 363 CB SER A 29 -4.996 4.540 -6.015 1.00 0.00 C ATOM 364 OG SER A 29 -5.811 5.121 -7.018 1.00 0.00 O ATOM 0 H SER A 29 -7.743 4.748 -4.759 1.00 0.00 H new ATOM 0 HA SER A 29 -5.587 2.822 -4.866 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.358 5.306 -5.574 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.338 3.797 -6.465 1.00 0.00 H new ATOM 0 HG SER A 29 -5.244 5.534 -7.702 1.00 0.00 H new ATOM 370 N HIS A 30 -4.268 4.439 -3.172 1.00 0.00 N ATOM 371 CA HIS A 30 -3.811 4.983 -1.903 1.00 0.00 C ATOM 372 C HIS A 30 -2.311 5.254 -1.960 1.00 0.00 C ATOM 373 O HIS A 30 -1.665 4.943 -2.955 1.00 0.00 O ATOM 374 CB HIS A 30 -4.104 3.995 -0.773 1.00 0.00 C ATOM 375 CG HIS A 30 -3.354 2.706 -0.900 1.00 0.00 C ATOM 376 ND1 HIS A 30 -3.819 1.604 -1.592 1.00 0.00 N ATOM 377 CD2 HIS A 30 -2.115 2.378 -0.466 1.00 0.00 C ATOM 378 CE1 HIS A 30 -2.861 0.670 -1.565 1.00 0.00 C ATOM 379 NE2 HIS A 30 -1.826 1.105 -0.897 1.00 0.00 N ATOM 0 H HIS A 30 -3.533 3.992 -3.720 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.340 5.917 -1.713 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.853 4.460 0.180 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -5.173 3.784 -0.753 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -4.730 1.518 -2.043 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.463 3.009 0.120 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.933 -0.303 -2.028 1.00 0.00 H new ATOM 387 N ARG A 31 -1.744 5.675 -0.838 1.00 0.00 N ATOM 388 CA ARG A 31 -0.298 5.802 -0.712 1.00 0.00 C ATOM 389 C ARG A 31 0.092 5.826 0.754 1.00 0.00 C ATOM 390 O ARG A 31 0.974 6.572 1.176 1.00 0.00 O ATOM 391 CB ARG A 31 0.214 7.049 -1.434 1.00 0.00 C ATOM 392 CG ARG A 31 1.528 6.818 -2.159 1.00 0.00 C ATOM 393 CD ARG A 31 1.445 5.621 -3.099 1.00 0.00 C ATOM 394 NE ARG A 31 1.725 5.982 -4.487 1.00 0.00 N ATOM 395 CZ ARG A 31 0.867 5.783 -5.490 1.00 0.00 C ATOM 396 NH1 ARG A 31 -0.341 5.284 -5.260 1.00 0.00 N ATOM 397 NH2 ARG A 31 1.215 6.088 -6.730 1.00 0.00 N ATOM 0 H ARG A 31 -2.264 5.935 -0.000 1.00 0.00 H new ATOM 0 HA ARG A 31 0.167 4.938 -1.186 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.537 7.381 -2.151 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.341 7.854 -0.711 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.793 7.710 -2.727 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.323 6.656 -1.431 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.153 4.858 -2.775 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.450 5.180 -3.035 1.00 0.00 H new ATOM 0 HE ARG A 31 2.626 6.410 -4.701 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -0.623 5.048 -4.308 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -0.988 5.136 -6.035 1.00 0.00 H new ATOM 0 HH21 ARG A 31 2.139 6.475 -6.920 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.559 5.936 -7.496 1.00 0.00 H new ATOM 411 N SER A 32 -0.603 5.014 1.527 1.00 0.00 N ATOM 412 CA SER A 32 -0.374 4.919 2.956 1.00 0.00 C ATOM 413 C SER A 32 -0.765 3.530 3.442 1.00 0.00 C ATOM 414 O SER A 32 -1.475 2.808 2.740 1.00 0.00 O ATOM 415 CB SER A 32 -1.190 5.991 3.685 1.00 0.00 C ATOM 416 OG SER A 32 -2.055 6.675 2.786 1.00 0.00 O ATOM 0 H SER A 32 -1.342 4.402 1.182 1.00 0.00 H new ATOM 0 HA SER A 32 0.683 5.083 3.168 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.777 5.529 4.479 1.00 0.00 H new ATOM 0 HB3 SER A 32 -0.517 6.704 4.161 1.00 0.00 H new ATOM 0 HG SER A 32 -2.566 7.353 3.276 1.00 0.00 H new ATOM 422 N LEU A 33 -0.375 3.187 4.665 1.00 0.00 N ATOM 423 CA LEU A 33 -0.693 1.880 5.228 1.00 0.00 C ATOM 424 C LEU A 33 -2.148 1.833 5.668 1.00 0.00 C ATOM 425 O LEU A 33 -2.696 0.765 5.931 1.00 0.00 O ATOM 426 CB LEU A 33 0.213 1.574 6.420 1.00 0.00 C ATOM 427 CG LEU A 33 1.710 1.655 6.132 1.00 0.00 C ATOM 428 CD1 LEU A 33 2.412 2.481 7.196 1.00 0.00 C ATOM 429 CD2 LEU A 33 2.308 0.261 6.053 1.00 0.00 C ATOM 0 H LEU A 33 0.161 3.795 5.284 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.528 1.128 4.456 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.025 2.269 7.225 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.018 0.573 6.785 1.00 0.00 H new ATOM 0 HG LEU A 33 1.853 2.146 5.169 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.478 2.528 6.975 1.00 0.00 H new ATOM 0 HD12 LEU A 33 1.998 3.489 7.206 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.264 2.019 8.172 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.376 0.334 5.847 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.156 -0.254 7.001 1.00 0.00 H new ATOM 0 HD23 LEU A 33 1.822 -0.299 5.254 1.00 0.00 H new ATOM 441 N SER A 34 -2.796 2.984 5.611 1.00 0.00 N ATOM 442 CA SER A 34 -4.217 3.082 5.880 1.00 0.00 C ATOM 443 C SER A 34 -5.013 2.626 4.659 1.00 0.00 C ATOM 444 O SER A 34 -6.236 2.487 4.708 1.00 0.00 O ATOM 445 CB SER A 34 -4.561 4.527 6.224 1.00 0.00 C ATOM 446 OG SER A 34 -3.385 5.323 6.294 1.00 0.00 O ATOM 0 H SER A 34 -2.352 3.872 5.378 1.00 0.00 H new ATOM 0 HA SER A 34 -4.475 2.438 6.721 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.237 4.934 5.472 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.087 4.563 7.178 1.00 0.00 H new ATOM 0 HG SER A 34 -3.628 6.247 6.514 1.00 0.00 H new ATOM 452 N GLY A 35 -4.302 2.393 3.564 1.00 0.00 N ATOM 453 CA GLY A 35 -4.940 1.953 2.350 1.00 0.00 C ATOM 454 C GLY A 35 -4.360 0.659 1.828 1.00 0.00 C ATOM 455 O GLY A 35 -4.993 -0.015 1.018 1.00 0.00 O ATOM 0 H GLY A 35 -3.290 2.503 3.500 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.007 1.822 2.531 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -4.838 2.726 1.589 1.00 0.00 H new ATOM 459 N CYS A 36 -3.135 0.346 2.254 1.00 0.00 N ATOM 460 CA CYS A 36 -2.417 -0.838 1.795 1.00 0.00 C ATOM 461 C CYS A 36 -3.179 -2.129 2.096 1.00 0.00 C ATOM 462 O CYS A 36 -3.283 -2.545 3.252 1.00 0.00 O ATOM 463 CB CYS A 36 -1.041 -0.898 2.461 1.00 0.00 C ATOM 464 SG CYS A 36 0.197 0.219 1.732 1.00 0.00 S ATOM 0 H CYS A 36 -2.615 0.908 2.927 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.313 -0.756 0.713 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.152 -0.657 3.518 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.668 -1.921 2.404 1.00 0.00 H new ATOM 469 N PRO A 37 -3.708 -2.791 1.056 1.00 0.00 N ATOM 470 CA PRO A 37 -4.418 -4.057 1.207 1.00 0.00 C ATOM 471 C PRO A 37 -3.464 -5.241 1.350 1.00 0.00 C ATOM 472 O PRO A 37 -3.879 -6.346 1.698 1.00 0.00 O ATOM 473 CB PRO A 37 -5.211 -4.165 -0.095 1.00 0.00 C ATOM 474 CG PRO A 37 -4.385 -3.440 -1.097 1.00 0.00 C ATOM 475 CD PRO A 37 -3.692 -2.334 -0.347 1.00 0.00 C ATOM 0 HA PRO A 37 -5.035 -4.080 2.105 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -5.361 -5.206 -0.383 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.199 -3.716 0.004 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -3.661 -4.109 -1.562 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.007 -3.038 -1.897 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -2.674 -2.184 -0.707 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.214 -1.384 -0.464 1.00 0.00 H new ATOM 483 N ARG A 38 -2.184 -5.013 1.067 1.00 0.00 N ATOM 484 CA ARG A 38 -1.187 -6.074 1.140 1.00 0.00 C ATOM 485 C ARG A 38 -0.195 -5.822 2.264 1.00 0.00 C ATOM 486 O ARG A 38 0.961 -6.235 2.179 1.00 0.00 O ATOM 487 CB ARG A 38 -0.435 -6.207 -0.184 1.00 0.00 C ATOM 488 CG ARG A 38 -1.077 -7.165 -1.153 1.00 0.00 C ATOM 489 CD ARG A 38 -1.137 -6.549 -2.530 1.00 0.00 C ATOM 490 NE ARG A 38 -2.507 -6.272 -2.944 1.00 0.00 N ATOM 491 CZ ARG A 38 -2.844 -5.257 -3.732 1.00 0.00 C ATOM 492 NH1 ARG A 38 -1.906 -4.440 -4.197 1.00 0.00 N ATOM 493 NH2 ARG A 38 -4.113 -5.053 -4.043 1.00 0.00 N ATOM 0 H ARG A 38 -1.815 -4.105 0.786 1.00 0.00 H new ATOM 0 HA ARG A 38 -1.718 -7.004 1.344 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.364 -5.225 -0.651 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.584 -6.538 0.019 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.509 -8.095 -1.187 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.082 -7.417 -0.815 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.561 -5.623 -2.539 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.670 -7.222 -3.249 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.246 -6.891 -2.611 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.928 -4.592 -3.949 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -2.163 -3.660 -4.802 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.834 -5.675 -3.678 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -4.371 -4.273 -4.648 1.00 0.00 H new ATOM 507 N ALA A 39 -0.657 -5.161 3.318 1.00 0.00 N ATOM 508 CA ALA A 39 0.181 -4.871 4.477 1.00 0.00 C ATOM 509 C ALA A 39 0.817 -6.145 5.023 1.00 0.00 C ATOM 510 O ALA A 39 0.210 -7.218 4.977 1.00 0.00 O ATOM 511 CB ALA A 39 -0.643 -4.183 5.553 1.00 0.00 C ATOM 0 H ALA A 39 -1.613 -4.813 3.395 1.00 0.00 H new ATOM 0 HA ALA A 39 0.984 -4.203 4.165 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -0.011 -3.970 6.415 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -1.048 -3.250 5.160 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.462 -4.835 5.856 1.00 0.00 H new ATOM 517 N LYS A 40 2.050 -6.037 5.496 1.00 0.00 N ATOM 518 CA LYS A 40 2.760 -7.199 6.020 1.00 0.00 C ATOM 519 C LYS A 40 2.168 -7.619 7.365 1.00 0.00 C ATOM 520 O LYS A 40 1.874 -6.777 8.216 1.00 0.00 O ATOM 521 CB LYS A 40 4.274 -6.952 6.162 1.00 0.00 C ATOM 522 CG LYS A 40 4.702 -5.490 6.158 1.00 0.00 C ATOM 523 CD LYS A 40 4.434 -4.825 7.497 1.00 0.00 C ATOM 524 CE LYS A 40 5.356 -3.640 7.723 1.00 0.00 C ATOM 525 NZ LYS A 40 4.884 -2.433 6.996 1.00 0.00 N ATOM 0 H LYS A 40 2.578 -5.165 5.529 1.00 0.00 H new ATOM 0 HA LYS A 40 2.632 -8.004 5.296 1.00 0.00 H new ATOM 0 HB2 LYS A 40 4.614 -7.410 7.091 1.00 0.00 H new ATOM 0 HB3 LYS A 40 4.786 -7.465 5.348 1.00 0.00 H new ATOM 0 HG2 LYS A 40 5.764 -5.422 5.924 1.00 0.00 H new ATOM 0 HG3 LYS A 40 4.167 -4.956 5.372 1.00 0.00 H new ATOM 0 HD2 LYS A 40 3.396 -4.493 7.539 1.00 0.00 H new ATOM 0 HD3 LYS A 40 4.569 -5.551 8.299 1.00 0.00 H new ATOM 0 HE2 LYS A 40 5.416 -3.423 8.789 1.00 0.00 H new ATOM 0 HE3 LYS A 40 6.363 -3.894 7.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 5.537 -1.643 7.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 4.851 -2.633 5.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 3.933 -2.177 7.330 1.00 0.00 H new ATOM 539 N LYS A 41 1.957 -8.915 7.533 1.00 0.00 N ATOM 540 CA LYS A 41 1.347 -9.435 8.751 1.00 0.00 C ATOM 541 C LYS A 41 2.417 -9.841 9.760 1.00 0.00 C ATOM 542 O LYS A 41 2.808 -9.048 10.618 1.00 0.00 O ATOM 543 CB LYS A 41 0.447 -10.632 8.428 1.00 0.00 C ATOM 544 CG LYS A 41 -1.035 -10.296 8.390 1.00 0.00 C ATOM 545 CD LYS A 41 -1.411 -9.537 7.123 1.00 0.00 C ATOM 546 CE LYS A 41 -1.154 -10.364 5.873 1.00 0.00 C ATOM 547 NZ LYS A 41 -2.354 -11.134 5.446 1.00 0.00 N ATOM 0 H LYS A 41 2.198 -9.627 6.843 1.00 0.00 H new ATOM 0 HA LYS A 41 0.738 -8.645 9.191 1.00 0.00 H new ATOM 0 HB2 LYS A 41 0.741 -11.045 7.463 1.00 0.00 H new ATOM 0 HB3 LYS A 41 0.614 -11.411 9.172 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.618 -11.215 8.449 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.294 -9.697 9.263 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.464 -9.259 7.165 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -0.838 -8.611 7.070 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -0.841 -9.705 5.063 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -0.331 -11.053 6.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.129 -11.681 4.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.639 -11.783 6.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.134 -10.477 5.241 1.00 0.00 H new ATOM 561 N SER A 42 2.912 -11.059 9.626 1.00 0.00 N ATOM 562 CA SER A 42 3.948 -11.567 10.508 1.00 0.00 C ATOM 563 C SER A 42 5.311 -11.500 9.827 1.00 0.00 C ATOM 564 O SER A 42 6.304 -11.088 10.430 1.00 0.00 O ATOM 565 CB SER A 42 3.622 -13.004 10.913 1.00 0.00 C ATOM 566 OG SER A 42 2.240 -13.274 10.732 1.00 0.00 O ATOM 0 H SER A 42 2.610 -11.719 8.909 1.00 0.00 H new ATOM 0 HA SER A 42 3.985 -10.947 11.403 1.00 0.00 H new ATOM 0 HB2 SER A 42 4.215 -13.698 10.317 1.00 0.00 H new ATOM 0 HB3 SER A 42 3.896 -13.164 11.956 1.00 0.00 H new ATOM 0 HG SER A 42 2.050 -14.199 10.995 1.00 0.00 H new ATOM 572 N GLY A 43 5.330 -11.825 8.541 1.00 0.00 N ATOM 573 CA GLY A 43 6.548 -11.735 7.766 1.00 0.00 C ATOM 574 C GLY A 43 6.800 -10.326 7.276 1.00 0.00 C ATOM 575 O GLY A 43 6.803 -10.070 6.074 1.00 0.00 O ATOM 0 H GLY A 43 4.516 -12.151 8.019 1.00 0.00 H new ATOM 0 HA2 GLY A 43 7.391 -12.064 8.374 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.487 -12.411 6.913 1.00 0.00 H new ATOM 579 N LEU A 44 6.975 -9.405 8.216 1.00 0.00 N ATOM 580 CA LEU A 44 7.200 -8.004 7.890 1.00 0.00 C ATOM 581 C LEU A 44 8.447 -7.852 7.032 1.00 0.00 C ATOM 582 O LEU A 44 8.373 -7.429 5.880 1.00 0.00 O ATOM 583 CB LEU A 44 7.333 -7.175 9.172 1.00 0.00 C ATOM 584 CG LEU A 44 6.442 -7.626 10.332 1.00 0.00 C ATOM 585 CD1 LEU A 44 7.279 -7.929 11.564 1.00 0.00 C ATOM 586 CD2 LEU A 44 5.402 -6.565 10.644 1.00 0.00 C ATOM 0 H LEU A 44 6.965 -9.606 9.216 1.00 0.00 H new ATOM 0 HA LEU A 44 6.343 -7.638 7.324 1.00 0.00 H new ATOM 0 HB2 LEU A 44 8.372 -7.205 9.499 1.00 0.00 H new ATOM 0 HB3 LEU A 44 7.102 -6.135 8.940 1.00 0.00 H new ATOM 0 HG LEU A 44 5.927 -8.540 10.035 1.00 0.00 H new ATOM 0 HD11 LEU A 44 6.627 -8.248 12.377 1.00 0.00 H new ATOM 0 HD12 LEU A 44 7.989 -8.724 11.335 1.00 0.00 H new ATOM 0 HD13 LEU A 44 7.822 -7.033 11.864 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.776 -6.901 11.471 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.901 -5.636 10.920 1.00 0.00 H new ATOM 0 HD23 LEU A 44 4.781 -6.395 9.765 1.00 0.00 H new ATOM 598 N ARG A 45 9.578 -8.266 7.569 1.00 0.00 N ATOM 599 CA ARG A 45 10.826 -8.239 6.830 1.00 0.00 C ATOM 600 C ARG A 45 11.713 -9.395 7.265 1.00 0.00 C ATOM 601 O ARG A 45 12.727 -9.204 7.939 1.00 0.00 O ATOM 602 CB ARG A 45 11.544 -6.906 7.042 1.00 0.00 C ATOM 603 CG ARG A 45 12.334 -6.444 5.829 1.00 0.00 C ATOM 604 CD ARG A 45 11.635 -5.303 5.111 1.00 0.00 C ATOM 605 NE ARG A 45 12.522 -4.636 4.156 1.00 0.00 N ATOM 606 CZ ARG A 45 12.247 -4.478 2.859 1.00 0.00 C ATOM 607 NH1 ARG A 45 11.126 -4.972 2.344 1.00 0.00 N ATOM 608 NH2 ARG A 45 13.100 -3.833 2.075 1.00 0.00 N ATOM 0 H ARG A 45 9.659 -8.627 8.520 1.00 0.00 H new ATOM 0 HA ARG A 45 10.607 -8.345 5.768 1.00 0.00 H new ATOM 0 HB2 ARG A 45 10.809 -6.143 7.299 1.00 0.00 H new ATOM 0 HB3 ARG A 45 12.220 -6.997 7.893 1.00 0.00 H new ATOM 0 HG2 ARG A 45 13.328 -6.124 6.141 1.00 0.00 H new ATOM 0 HG3 ARG A 45 12.469 -7.279 5.142 1.00 0.00 H new ATOM 0 HD2 ARG A 45 10.759 -5.686 4.587 1.00 0.00 H new ATOM 0 HD3 ARG A 45 11.278 -4.578 5.842 1.00 0.00 H new ATOM 0 HE ARG A 45 13.407 -4.268 4.504 1.00 0.00 H new ATOM 0 HH11 ARG A 45 10.469 -5.476 2.940 1.00 0.00 H new ATOM 0 HH12 ARG A 45 10.922 -4.848 1.352 1.00 0.00 H new ATOM 0 HH21 ARG A 45 13.966 -3.458 2.463 1.00 0.00 H new ATOM 0 HH22 ARG A 45 12.891 -3.712 1.084 1.00 0.00 H new ATOM 622 N VAL A 46 11.312 -10.598 6.889 1.00 0.00 N ATOM 623 CA VAL A 46 12.066 -11.796 7.226 1.00 0.00 C ATOM 624 C VAL A 46 12.689 -12.385 5.971 1.00 0.00 C ATOM 625 O VAL A 46 13.837 -12.019 5.651 1.00 0.00 O ATOM 626 CB VAL A 46 11.184 -12.864 7.911 1.00 0.00 C ATOM 627 CG1 VAL A 46 12.049 -13.892 8.626 1.00 0.00 C ATOM 628 CG2 VAL A 46 10.203 -12.221 8.882 1.00 0.00 C ATOM 629 OXT VAL A 46 12.017 -13.189 5.290 1.00 0.00 O ATOM 0 H VAL A 46 10.465 -10.772 6.348 1.00 0.00 H new ATOM 0 HA VAL A 46 12.845 -11.503 7.930 1.00 0.00 H new ATOM 0 HB VAL A 46 10.608 -13.374 7.138 1.00 0.00 H new ATOM 0 HG11 VAL A 46 11.411 -14.636 9.103 1.00 0.00 H new ATOM 0 HG12 VAL A 46 12.702 -14.383 7.905 1.00 0.00 H new ATOM 0 HG13 VAL A 46 12.654 -13.394 9.384 1.00 0.00 H new ATOM 0 HG21 VAL A 46 9.595 -12.995 9.350 1.00 0.00 H new ATOM 0 HG22 VAL A 46 10.754 -11.678 9.650 1.00 0.00 H new ATOM 0 HG23 VAL A 46 9.557 -11.529 8.342 1.00 0.00 H new TER 639 VAL A 46 HETATM 640 ZN ZN A 47 -0.163 0.220 -0.536 1.00 0.00 ZN