USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 419 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 Set 1.1: A 22 GLN : amide:sc= -1.65 K(o=-1.2,f=-3.4!) USER MOD Set 1.2: A 26 TYR OH : rot -39:sc= 0.444 USER MOD Single : A 1 THR N :NH3+ 149:sc= 0.785 (180deg=0.295) USER MOD Single : A 1 THR OG1 : rot -60:sc= 0.185 USER MOD Single : A 5 THR OG1 : rot 120:sc= -0.419 USER MOD Single : A 6 MET CE :methyl -166:sc= -0.0212 (180deg=-0.314) USER MOD Single : A 9 ASN : amide:sc= -0.535 K(o=-0.54,f=-15!) USER MOD Single : A 13 GLN : amide:sc= -0.302 K(o=-0.3,f=-5.1!) USER MOD Single : A 16 LYS NZ :NH3+ 171:sc= 0.466! (180deg=0.0955!) USER MOD Single : A 24 THR OG1 : rot 73:sc= 0.748 USER MOD Single : A 25 SER OG : rot 147:sc= 0.916 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 162:sc= 1.04 USER MOD Single : A 31 THR OG1 : rot 170:sc= -0.0115 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 59:sc= 0.248 USER MOD Single : A 44 THR OG1 : rot 171:sc= 1.08 USER MOD Single : A 47 TYR OH : rot 40:sc= 0.428 USER MOD Single : A 51 LYS NZ :NH3+ 173:sc= 1.24 (180deg=1.06) USER MOD Single : A 52 LYS NZ :NH3+ -129:sc= -0.0146 (180deg=-2.91!) USER MOD Single : A 53 TYR OH : rot 180:sc= 0.928 USER MOD Single : A 59 THR OG1 : rot 109:sc= 0.608 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 6.950 7.795 11.304 1.00 0.00 N ATOM 2 CA THR A 1 6.519 8.937 10.511 1.00 0.00 C ATOM 3 C THR A 1 6.069 8.489 9.117 1.00 0.00 C ATOM 4 O THR A 1 6.627 8.900 8.111 1.00 0.00 O ATOM 5 CB THR A 1 7.752 9.856 10.451 1.00 0.00 C ATOM 6 OG1 THR A 1 8.398 9.675 11.708 1.00 0.00 O ATOM 7 CG2 THR A 1 7.376 11.322 10.190 1.00 0.00 C ATOM 0 H1 THR A 1 7.694 8.093 11.967 1.00 0.00 H new ATOM 0 H2 THR A 1 6.141 7.418 11.838 1.00 0.00 H new ATOM 0 H3 THR A 1 7.323 7.056 10.674 1.00 0.00 H new ATOM 0 HA THR A 1 5.660 9.450 10.943 1.00 0.00 H new ATOM 0 HB THR A 1 8.408 9.601 9.619 1.00 0.00 H new ATOM 0 HG1 THR A 1 7.788 9.934 12.430 1.00 0.00 H new ATOM 0 HG21 THR A 1 8.281 11.929 10.157 1.00 0.00 H new ATOM 0 HG22 THR A 1 6.852 11.399 9.237 1.00 0.00 H new ATOM 0 HG23 THR A 1 6.728 11.680 10.990 1.00 0.00 H new ATOM 17 N ALA A 2 5.078 7.568 9.139 1.00 0.00 N ATOM 18 CA ALA A 2 4.638 6.914 7.908 1.00 0.00 C ATOM 19 C ALA A 2 5.844 6.162 7.304 1.00 0.00 C ATOM 20 O ALA A 2 6.837 5.929 7.986 1.00 0.00 O ATOM 21 CB ALA A 2 3.975 7.908 6.934 1.00 0.00 C ATOM 0 H ALA A 2 4.584 7.273 9.981 1.00 0.00 H new ATOM 0 HA ALA A 2 3.855 6.187 8.125 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.663 7.381 6.033 1.00 0.00 H new ATOM 0 HB2 ALA A 2 3.104 8.359 7.411 1.00 0.00 H new ATOM 0 HB3 ALA A 2 4.688 8.689 6.669 1.00 0.00 H new ATOM 27 N LEU A 3 5.692 5.819 6.014 1.00 0.00 N ATOM 28 CA LEU A 3 6.728 5.169 5.240 1.00 0.00 C ATOM 29 C LEU A 3 6.951 5.993 3.962 1.00 0.00 C ATOM 30 O LEU A 3 6.009 6.471 3.336 1.00 0.00 O ATOM 31 CB LEU A 3 6.291 3.772 4.787 1.00 0.00 C ATOM 32 CG LEU A 3 6.012 2.737 5.886 1.00 0.00 C ATOM 33 CD1 LEU A 3 5.763 1.376 5.226 1.00 0.00 C ATOM 34 CD2 LEU A 3 7.135 2.609 6.916 1.00 0.00 C ATOM 0 H LEU A 3 4.835 5.992 5.488 1.00 0.00 H new ATOM 0 HA LEU A 3 7.622 5.092 5.859 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.388 3.878 4.185 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.065 3.371 4.133 1.00 0.00 H new ATOM 0 HG LEU A 3 5.136 3.083 6.435 1.00 0.00 H new ATOM 0 HD11 LEU A 3 5.563 0.630 5.995 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.905 1.447 4.558 1.00 0.00 H new ATOM 0 HD13 LEU A 3 6.644 1.082 4.655 1.00 0.00 H new ATOM 0 HD21 LEU A 3 6.864 1.859 7.659 1.00 0.00 H new ATOM 0 HD22 LEU A 3 8.055 2.308 6.415 1.00 0.00 H new ATOM 0 HD23 LEU A 3 7.288 3.569 7.409 1.00 0.00 H new ATOM 46 N PHE A 4 8.248 6.082 3.621 1.00 0.00 N ATOM 47 CA PHE A 4 8.711 6.742 2.403 1.00 0.00 C ATOM 48 C PHE A 4 8.645 5.679 1.292 1.00 0.00 C ATOM 49 O PHE A 4 8.652 4.491 1.590 1.00 0.00 O ATOM 50 CB PHE A 4 10.147 7.271 2.648 1.00 0.00 C ATOM 51 CG PHE A 4 10.202 8.082 3.918 1.00 0.00 C ATOM 52 CD1 PHE A 4 9.566 9.318 3.990 1.00 0.00 C ATOM 53 CD2 PHE A 4 10.871 7.602 5.042 1.00 0.00 C ATOM 54 CE1 PHE A 4 9.586 10.056 5.166 1.00 0.00 C ATOM 55 CE2 PHE A 4 10.893 8.339 6.220 1.00 0.00 C ATOM 56 CZ PHE A 4 10.248 9.566 6.283 1.00 0.00 C ATOM 0 H PHE A 4 9.002 5.695 4.189 1.00 0.00 H new ATOM 0 HA PHE A 4 8.104 7.600 2.114 1.00 0.00 H new ATOM 0 HB2 PHE A 4 10.843 6.434 2.713 1.00 0.00 H new ATOM 0 HB3 PHE A 4 10.464 7.884 1.804 1.00 0.00 H new ATOM 0 HD1 PHE A 4 9.052 9.707 3.123 1.00 0.00 H new ATOM 0 HD2 PHE A 4 11.377 6.649 4.997 1.00 0.00 H new ATOM 0 HE1 PHE A 4 9.086 11.012 5.211 1.00 0.00 H new ATOM 0 HE2 PHE A 4 11.412 7.957 7.086 1.00 0.00 H new ATOM 0 HZ PHE A 4 10.261 10.138 7.199 1.00 0.00 H new ATOM 66 N THR A 5 8.564 6.130 0.023 1.00 0.00 N ATOM 67 CA THR A 5 8.434 5.175 -1.074 1.00 0.00 C ATOM 68 C THR A 5 9.807 5.016 -1.749 1.00 0.00 C ATOM 69 O THR A 5 10.785 5.640 -1.363 1.00 0.00 O ATOM 70 CB THR A 5 7.384 5.712 -2.084 1.00 0.00 C ATOM 71 OG1 THR A 5 7.922 6.677 -2.969 1.00 0.00 O ATOM 72 CG2 THR A 5 6.214 6.450 -1.422 1.00 0.00 C ATOM 0 H THR A 5 8.586 7.112 -0.252 1.00 0.00 H new ATOM 0 HA THR A 5 8.103 4.203 -0.708 1.00 0.00 H new ATOM 0 HB THR A 5 7.058 4.804 -2.592 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.833 6.360 -3.892 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.521 6.796 -2.189 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.695 5.774 -0.743 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.593 7.305 -0.863 1.00 0.00 H new ATOM 80 N MET A 6 9.800 4.176 -2.806 1.00 0.00 N ATOM 81 CA MET A 6 11.001 3.983 -3.616 1.00 0.00 C ATOM 82 C MET A 6 10.600 3.352 -4.961 1.00 0.00 C ATOM 83 O MET A 6 10.698 3.975 -6.006 1.00 0.00 O ATOM 84 CB MET A 6 12.123 3.225 -2.862 1.00 0.00 C ATOM 85 CG MET A 6 11.709 1.928 -2.148 1.00 0.00 C ATOM 86 SD MET A 6 13.021 1.336 -1.061 1.00 0.00 S ATOM 87 CE MET A 6 14.231 0.843 -2.304 1.00 0.00 C ATOM 0 H MET A 6 8.989 3.635 -3.107 1.00 0.00 H new ATOM 0 HA MET A 6 11.454 4.952 -3.827 1.00 0.00 H new ATOM 0 HB2 MET A 6 12.913 2.986 -3.574 1.00 0.00 H new ATOM 0 HB3 MET A 6 12.554 3.900 -2.123 1.00 0.00 H new ATOM 0 HG2 MET A 6 10.803 2.102 -1.568 1.00 0.00 H new ATOM 0 HG3 MET A 6 11.472 1.163 -2.887 1.00 0.00 H new ATOM 0 HE1 MET A 6 15.001 0.229 -1.838 1.00 0.00 H new ATOM 0 HE2 MET A 6 13.735 0.271 -3.088 1.00 0.00 H new ATOM 0 HE3 MET A 6 14.689 1.732 -2.738 1.00 0.00 H new ATOM 97 N GLY A 7 10.114 2.099 -4.868 1.00 0.00 N ATOM 98 CA GLY A 7 9.670 1.390 -6.071 1.00 0.00 C ATOM 99 C GLY A 7 8.212 1.732 -6.440 1.00 0.00 C ATOM 100 O GLY A 7 7.814 1.694 -7.595 1.00 0.00 O ATOM 0 H GLY A 7 10.022 1.575 -3.998 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.324 1.646 -6.904 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.761 0.315 -5.913 1.00 0.00 H new ATOM 104 N GLY A 8 7.471 2.066 -5.360 1.00 0.00 N ATOM 105 CA GLY A 8 6.066 2.478 -5.362 1.00 0.00 C ATOM 106 C GLY A 8 5.680 3.376 -6.555 1.00 0.00 C ATOM 107 O GLY A 8 6.517 4.065 -7.122 1.00 0.00 O ATOM 0 H GLY A 8 7.865 2.052 -4.419 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.437 1.588 -5.371 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.852 3.010 -4.435 1.00 0.00 H new ATOM 111 N ASN A 9 4.379 3.309 -6.917 1.00 0.00 N ATOM 112 CA ASN A 9 3.920 3.998 -8.134 1.00 0.00 C ATOM 113 C ASN A 9 2.980 5.183 -7.851 1.00 0.00 C ATOM 114 O ASN A 9 2.587 5.895 -8.766 1.00 0.00 O ATOM 115 CB ASN A 9 3.263 2.976 -9.097 1.00 0.00 C ATOM 116 CG ASN A 9 1.908 2.430 -8.606 1.00 0.00 C ATOM 117 OD1 ASN A 9 1.345 2.909 -7.636 1.00 0.00 O ATOM 118 ND2 ASN A 9 1.394 1.420 -9.323 1.00 0.00 N ATOM 0 H ASN A 9 3.656 2.804 -6.404 1.00 0.00 H new ATOM 0 HA ASN A 9 4.800 4.433 -8.608 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.122 3.448 -10.069 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.947 2.140 -9.245 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.493 1.018 -9.065 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.904 1.054 -10.127 1.00 0.00 H new ATOM 125 N ALA A 10 2.646 5.372 -6.561 1.00 0.00 N ATOM 126 CA ALA A 10 1.724 6.431 -6.149 1.00 0.00 C ATOM 127 C ALA A 10 2.344 7.841 -6.137 1.00 0.00 C ATOM 128 O ALA A 10 2.273 8.536 -5.134 1.00 0.00 O ATOM 129 CB ALA A 10 1.231 6.075 -4.748 1.00 0.00 C ATOM 0 H ALA A 10 3.003 4.804 -5.793 1.00 0.00 H new ATOM 0 HA ALA A 10 0.917 6.478 -6.880 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.538 6.841 -4.400 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.722 5.111 -4.775 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.080 6.018 -4.067 1.00 0.00 H new ATOM 135 N GLU A 11 2.969 8.231 -7.265 1.00 0.00 N ATOM 136 CA GLU A 11 3.585 9.553 -7.387 1.00 0.00 C ATOM 137 C GLU A 11 4.602 9.865 -6.255 1.00 0.00 C ATOM 138 O GLU A 11 4.828 11.015 -5.903 1.00 0.00 O ATOM 139 CB GLU A 11 2.505 10.654 -7.479 1.00 0.00 C ATOM 140 CG GLU A 11 1.761 10.728 -8.826 1.00 0.00 C ATOM 141 CD GLU A 11 0.653 9.689 -9.047 1.00 0.00 C ATOM 142 OE1 GLU A 11 0.189 9.043 -8.104 1.00 0.00 O ATOM 143 OE2 GLU A 11 0.231 9.525 -10.192 1.00 0.00 O ATOM 0 H GLU A 11 3.057 7.648 -8.097 1.00 0.00 H new ATOM 0 HA GLU A 11 4.158 9.540 -8.314 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.774 10.492 -6.686 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.974 11.619 -7.287 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.323 11.721 -8.921 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.492 10.624 -9.627 1.00 0.00 H new ATOM 150 N GLY A 12 5.202 8.788 -5.700 1.00 0.00 N ATOM 151 CA GLY A 12 6.185 8.979 -4.621 1.00 0.00 C ATOM 152 C GLY A 12 5.515 9.393 -3.285 1.00 0.00 C ATOM 153 O GLY A 12 6.192 9.739 -2.326 1.00 0.00 O ATOM 0 H GLY A 12 5.031 7.819 -5.969 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.745 8.055 -4.474 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.903 9.743 -4.917 1.00 0.00 H new ATOM 157 N GLN A 13 4.163 9.372 -3.265 1.00 0.00 N ATOM 158 CA GLN A 13 3.430 9.760 -2.066 1.00 0.00 C ATOM 159 C GLN A 13 3.643 8.688 -0.975 1.00 0.00 C ATOM 160 O GLN A 13 3.493 7.501 -1.237 1.00 0.00 O ATOM 161 CB GLN A 13 1.919 9.893 -2.353 1.00 0.00 C ATOM 162 CG GLN A 13 1.525 11.053 -3.295 1.00 0.00 C ATOM 163 CD GLN A 13 1.671 12.423 -2.606 1.00 0.00 C ATOM 164 OE1 GLN A 13 2.275 12.557 -1.553 1.00 0.00 O ATOM 165 NE2 GLN A 13 1.043 13.427 -3.234 1.00 0.00 N ATOM 0 H GLN A 13 3.579 9.095 -4.054 1.00 0.00 H new ATOM 0 HA GLN A 13 3.804 10.728 -1.732 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.565 8.958 -2.787 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.396 10.023 -1.405 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.151 11.026 -4.187 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.495 10.920 -3.625 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.555 13.253 -4.112 1.00 0.00 H new ATOM 0 HE22 GLN A 13 1.054 14.365 -2.834 1.00 0.00 H new ATOM 174 N PRO A 14 3.987 9.135 0.263 1.00 0.00 N ATOM 175 CA PRO A 14 4.223 8.215 1.371 1.00 0.00 C ATOM 176 C PRO A 14 2.949 7.422 1.708 1.00 0.00 C ATOM 177 O PRO A 14 1.837 7.902 1.520 1.00 0.00 O ATOM 178 CB PRO A 14 4.666 9.121 2.530 1.00 0.00 C ATOM 179 CG PRO A 14 4.121 10.512 2.188 1.00 0.00 C ATOM 180 CD PRO A 14 4.086 10.540 0.659 1.00 0.00 C ATOM 0 HA PRO A 14 4.975 7.460 1.141 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.269 8.766 3.481 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.752 9.136 2.624 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.128 10.665 2.611 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.762 11.299 2.586 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.236 11.115 0.293 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.984 11.004 0.251 1.00 0.00 H new ATOM 188 N CYS A 15 3.184 6.190 2.207 1.00 0.00 N ATOM 189 CA CYS A 15 2.083 5.300 2.594 1.00 0.00 C ATOM 190 C CYS A 15 1.016 6.043 3.431 1.00 0.00 C ATOM 191 O CYS A 15 1.325 6.859 4.292 1.00 0.00 O ATOM 192 CB CYS A 15 2.614 4.185 3.497 1.00 0.00 C ATOM 193 SG CYS A 15 3.665 2.966 2.663 1.00 0.00 S ATOM 0 H CYS A 15 4.115 5.798 2.348 1.00 0.00 H new ATOM 0 HA CYS A 15 1.649 4.919 1.670 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.181 4.636 4.312 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.767 3.667 3.947 1.00 0.00 H new ATOM 198 N LYS A 16 -0.242 5.705 3.094 1.00 0.00 N ATOM 199 CA LYS A 16 -1.424 6.306 3.689 1.00 0.00 C ATOM 200 C LYS A 16 -2.166 5.136 4.364 1.00 0.00 C ATOM 201 O LYS A 16 -2.616 4.204 3.710 1.00 0.00 O ATOM 202 CB LYS A 16 -2.179 6.967 2.491 1.00 0.00 C ATOM 203 CG LYS A 16 -3.569 7.641 2.628 1.00 0.00 C ATOM 204 CD LYS A 16 -4.536 6.668 3.313 1.00 0.00 C ATOM 205 CE LYS A 16 -6.019 7.061 3.320 1.00 0.00 C ATOM 206 NZ LYS A 16 -6.844 5.872 3.418 1.00 0.00 N ATOM 0 H LYS A 16 -0.456 4.997 2.391 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.269 7.075 4.446 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.508 7.724 2.085 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.285 6.194 1.730 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.485 8.559 3.209 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.950 7.920 1.645 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.444 5.697 2.826 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.213 6.538 4.346 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.224 7.727 4.159 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.263 7.610 2.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.834 6.148 3.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.773 5.327 2.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.517 5.287 4.214 1.00 0.00 H new ATOM 220 N PHE A 17 -2.263 5.241 5.702 1.00 0.00 N ATOM 221 CA PHE A 17 -2.956 4.237 6.509 1.00 0.00 C ATOM 222 C PHE A 17 -4.148 4.957 7.168 1.00 0.00 C ATOM 223 O PHE A 17 -4.032 6.137 7.476 1.00 0.00 O ATOM 224 CB PHE A 17 -2.037 3.732 7.645 1.00 0.00 C ATOM 225 CG PHE A 17 -0.816 2.985 7.178 1.00 0.00 C ATOM 226 CD1 PHE A 17 -0.923 1.671 6.742 1.00 0.00 C ATOM 227 CD2 PHE A 17 0.447 3.569 7.220 1.00 0.00 C ATOM 228 CE1 PHE A 17 0.204 0.946 6.395 1.00 0.00 C ATOM 229 CE2 PHE A 17 1.577 2.842 6.878 1.00 0.00 C ATOM 230 CZ PHE A 17 1.459 1.521 6.477 1.00 0.00 C ATOM 0 H PHE A 17 -1.869 6.012 6.241 1.00 0.00 H new ATOM 0 HA PHE A 17 -3.256 3.394 5.886 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.718 4.586 8.243 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.616 3.082 8.301 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.897 1.209 6.673 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.548 4.601 7.523 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.103 -0.075 6.058 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.551 3.306 6.924 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.339 0.946 6.231 1.00 0.00 H new ATOM 240 N PRO A 18 -5.289 4.242 7.389 1.00 0.00 N ATOM 241 CA PRO A 18 -5.609 2.914 6.864 1.00 0.00 C ATOM 242 C PRO A 18 -6.056 3.029 5.403 1.00 0.00 C ATOM 243 O PRO A 18 -6.772 3.955 5.042 1.00 0.00 O ATOM 244 CB PRO A 18 -6.774 2.437 7.743 1.00 0.00 C ATOM 245 CG PRO A 18 -7.473 3.732 8.172 1.00 0.00 C ATOM 246 CD PRO A 18 -6.355 4.781 8.232 1.00 0.00 C ATOM 0 HA PRO A 18 -4.761 2.229 6.887 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.449 1.784 7.190 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.418 1.872 8.604 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.246 4.019 7.459 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.959 3.617 9.141 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.700 5.747 7.864 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.011 4.934 9.255 1.00 0.00 H new ATOM 254 N PHE A 19 -5.590 2.085 4.575 1.00 0.00 N ATOM 255 CA PHE A 19 -5.953 2.076 3.162 1.00 0.00 C ATOM 256 C PHE A 19 -6.966 0.942 2.976 1.00 0.00 C ATOM 257 O PHE A 19 -6.897 -0.089 3.629 1.00 0.00 O ATOM 258 CB PHE A 19 -4.745 1.872 2.228 1.00 0.00 C ATOM 259 CG PHE A 19 -3.899 0.637 2.562 1.00 0.00 C ATOM 260 CD1 PHE A 19 -3.061 0.530 3.691 1.00 0.00 C ATOM 261 CD2 PHE A 19 -3.941 -0.445 1.673 1.00 0.00 C ATOM 262 CE1 PHE A 19 -2.258 -0.585 3.875 1.00 0.00 C ATOM 263 CE2 PHE A 19 -3.118 -1.578 1.868 1.00 0.00 C ATOM 264 CZ PHE A 19 -2.268 -1.623 2.959 1.00 0.00 C ATOM 0 H PHE A 19 -4.968 1.328 4.860 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.369 3.047 2.892 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.103 1.788 1.202 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.111 2.757 2.273 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.045 1.326 4.421 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.611 -0.413 0.827 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.618 -0.645 4.743 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.152 -2.402 1.171 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.611 -2.469 3.096 1.00 0.00 H new ATOM 274 N ARG A 20 -7.935 1.217 2.086 1.00 0.00 N ATOM 275 CA ARG A 20 -9.016 0.273 1.842 1.00 0.00 C ATOM 276 C ARG A 20 -8.717 -0.488 0.544 1.00 0.00 C ATOM 277 O ARG A 20 -8.434 0.118 -0.482 1.00 0.00 O ATOM 278 CB ARG A 20 -10.316 1.100 1.714 1.00 0.00 C ATOM 279 CG ARG A 20 -11.579 0.369 1.223 1.00 0.00 C ATOM 280 CD ARG A 20 -12.162 -0.670 2.231 1.00 0.00 C ATOM 281 NE ARG A 20 -12.161 -0.153 3.623 1.00 0.00 N ATOM 282 CZ ARG A 20 -13.056 0.776 4.030 1.00 0.00 C ATOM 283 NH1 ARG A 20 -13.947 1.277 3.180 1.00 0.00 N ATOM 284 NH2 ARG A 20 -13.031 1.182 5.294 1.00 0.00 N ATOM 0 H ARG A 20 -7.984 2.074 1.536 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.118 -0.454 2.648 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.536 1.533 2.690 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.121 1.929 1.034 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -12.347 1.109 0.999 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.347 -0.142 0.289 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -13.181 -0.926 1.940 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.577 -1.588 2.185 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.471 -0.506 4.286 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -13.960 0.961 2.210 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -14.617 1.977 3.498 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.344 0.794 5.941 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -13.698 1.882 5.618 1.00 0.00 H new ATOM 298 N PHE A 21 -8.819 -1.825 0.650 1.00 0.00 N ATOM 299 CA PHE A 21 -8.640 -2.701 -0.505 1.00 0.00 C ATOM 300 C PHE A 21 -9.432 -3.970 -0.172 1.00 0.00 C ATOM 301 O PHE A 21 -9.529 -4.347 0.986 1.00 0.00 O ATOM 302 CB PHE A 21 -7.145 -2.972 -0.738 1.00 0.00 C ATOM 303 CG PHE A 21 -6.893 -4.099 -1.709 1.00 0.00 C ATOM 304 CD1 PHE A 21 -7.505 -4.080 -2.947 1.00 0.00 C ATOM 305 CD2 PHE A 21 -6.046 -5.156 -1.408 1.00 0.00 C ATOM 306 CE1 PHE A 21 -7.241 -5.040 -3.910 1.00 0.00 C ATOM 307 CE2 PHE A 21 -5.755 -6.119 -2.372 1.00 0.00 C ATOM 308 CZ PHE A 21 -6.345 -6.060 -3.627 1.00 0.00 C ATOM 0 H PHE A 21 -9.024 -2.313 1.522 1.00 0.00 H new ATOM 0 HA PHE A 21 -9.002 -2.262 -1.435 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.671 -2.065 -1.113 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.672 -3.209 0.215 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.210 -3.293 -3.171 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.611 -5.233 -0.423 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.729 -4.995 -4.873 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.065 -6.917 -2.141 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.109 -6.801 -4.376 1.00 0.00 H new ATOM 318 N GLN A 22 -10.034 -4.584 -1.212 1.00 0.00 N ATOM 319 CA GLN A 22 -10.862 -5.777 -1.017 1.00 0.00 C ATOM 320 C GLN A 22 -12.044 -5.458 -0.067 1.00 0.00 C ATOM 321 O GLN A 22 -12.497 -6.310 0.690 1.00 0.00 O ATOM 322 CB GLN A 22 -10.078 -6.987 -0.422 1.00 0.00 C ATOM 323 CG GLN A 22 -8.890 -7.512 -1.260 1.00 0.00 C ATOM 324 CD GLN A 22 -7.869 -8.263 -0.392 1.00 0.00 C ATOM 325 OE1 GLN A 22 -6.674 -8.029 -0.461 1.00 0.00 O ATOM 326 NE2 GLN A 22 -8.401 -9.177 0.424 1.00 0.00 N ATOM 0 H GLN A 22 -9.960 -4.273 -2.181 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.213 -6.059 -2.010 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -9.704 -6.702 0.561 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -10.779 -7.808 -0.271 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.261 -8.175 -2.041 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.399 -6.676 -1.758 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -9.410 -9.325 0.435 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.798 -9.726 1.036 1.00 0.00 H new ATOM 335 N GLY A 23 -12.484 -4.178 -0.090 1.00 0.00 N ATOM 336 CA GLY A 23 -13.566 -3.780 0.813 1.00 0.00 C ATOM 337 C GLY A 23 -13.186 -3.898 2.309 1.00 0.00 C ATOM 338 O GLY A 23 -14.031 -3.777 3.185 1.00 0.00 O ATOM 0 H GLY A 23 -12.122 -3.442 -0.696 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.850 -2.750 0.597 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.441 -4.400 0.617 1.00 0.00 H new ATOM 342 N THR A 24 -11.882 -4.146 2.547 1.00 0.00 N ATOM 343 CA THR A 24 -11.323 -4.349 3.870 1.00 0.00 C ATOM 344 C THR A 24 -10.331 -3.206 4.138 1.00 0.00 C ATOM 345 O THR A 24 -9.673 -2.717 3.231 1.00 0.00 O ATOM 346 CB THR A 24 -10.648 -5.735 3.839 1.00 0.00 C ATOM 347 OG1 THR A 24 -11.574 -6.700 3.359 1.00 0.00 O ATOM 348 CG2 THR A 24 -10.189 -6.190 5.229 1.00 0.00 C ATOM 0 H THR A 24 -11.188 -4.209 1.802 1.00 0.00 H new ATOM 0 HA THR A 24 -12.061 -4.333 4.672 1.00 0.00 H new ATOM 0 HB THR A 24 -9.777 -5.650 3.189 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.708 -6.574 2.396 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.720 -7.171 5.154 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.470 -5.474 5.627 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.050 -6.249 5.895 1.00 0.00 H new ATOM 356 N SER A 25 -10.287 -2.764 5.411 1.00 0.00 N ATOM 357 CA SER A 25 -9.390 -1.674 5.766 1.00 0.00 C ATOM 358 C SER A 25 -8.128 -2.280 6.381 1.00 0.00 C ATOM 359 O SER A 25 -8.189 -3.129 7.261 1.00 0.00 O ATOM 360 CB SER A 25 -10.093 -0.722 6.736 1.00 0.00 C ATOM 361 OG SER A 25 -11.460 -0.563 6.377 1.00 0.00 O ATOM 0 H SER A 25 -10.846 -3.137 6.179 1.00 0.00 H new ATOM 0 HA SER A 25 -9.112 -1.093 4.886 1.00 0.00 H new ATOM 0 HB2 SER A 25 -10.021 -1.110 7.752 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.594 0.247 6.729 1.00 0.00 H new ATOM 0 HG SER A 25 -11.998 -0.436 7.186 1.00 0.00 H new ATOM 367 N TYR A 26 -7.004 -1.803 5.839 1.00 0.00 N ATOM 368 CA TYR A 26 -5.685 -2.271 6.201 1.00 0.00 C ATOM 369 C TYR A 26 -4.905 -1.104 6.820 1.00 0.00 C ATOM 370 O TYR A 26 -4.776 -0.039 6.228 1.00 0.00 O ATOM 371 CB TYR A 26 -5.011 -2.731 4.901 1.00 0.00 C ATOM 372 CG TYR A 26 -5.757 -3.837 4.191 1.00 0.00 C ATOM 373 CD1 TYR A 26 -6.096 -4.998 4.869 1.00 0.00 C ATOM 374 CD2 TYR A 26 -6.100 -3.745 2.843 1.00 0.00 C ATOM 375 CE1 TYR A 26 -6.722 -6.044 4.215 1.00 0.00 C ATOM 376 CE2 TYR A 26 -6.722 -4.809 2.199 1.00 0.00 C ATOM 377 CZ TYR A 26 -7.039 -5.954 2.883 1.00 0.00 C ATOM 378 OH TYR A 26 -7.678 -6.991 2.244 1.00 0.00 O ATOM 0 H TYR A 26 -6.996 -1.072 5.128 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.722 -3.087 6.923 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.917 -1.878 4.229 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.001 -3.072 5.126 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -5.868 -5.087 5.921 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.881 -2.841 2.295 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -6.965 -6.944 4.760 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.958 -4.732 1.148 1.00 0.00 H new ATOM 0 HH TYR A 26 -7.319 -7.844 2.566 1.00 0.00 H new ATOM 388 N ASP A 27 -4.408 -1.370 8.043 1.00 0.00 N ATOM 389 CA ASP A 27 -3.673 -0.368 8.816 1.00 0.00 C ATOM 390 C ASP A 27 -2.234 -0.842 9.066 1.00 0.00 C ATOM 391 O ASP A 27 -1.584 -0.509 10.047 1.00 0.00 O ATOM 392 CB ASP A 27 -4.453 -0.117 10.120 1.00 0.00 C ATOM 393 CG ASP A 27 -4.144 1.262 10.727 1.00 0.00 C ATOM 394 OD1 ASP A 27 -4.197 2.252 9.996 1.00 0.00 O ATOM 395 OD2 ASP A 27 -3.875 1.336 11.924 1.00 0.00 O ATOM 0 H ASP A 27 -4.505 -2.271 8.511 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.592 0.572 8.271 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.522 -0.193 9.922 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.207 -0.894 10.844 1.00 0.00 H new ATOM 400 N SER A 28 -1.769 -1.654 8.103 1.00 0.00 N ATOM 401 CA SER A 28 -0.428 -2.186 8.202 1.00 0.00 C ATOM 402 C SER A 28 -0.069 -2.718 6.812 1.00 0.00 C ATOM 403 O SER A 28 -0.925 -2.899 5.953 1.00 0.00 O ATOM 404 CB SER A 28 -0.402 -3.297 9.279 1.00 0.00 C ATOM 405 OG SER A 28 -1.394 -4.263 8.955 1.00 0.00 O ATOM 0 H SER A 28 -2.293 -1.942 7.277 1.00 0.00 H new ATOM 0 HA SER A 28 0.301 -1.434 8.504 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.582 -3.763 9.318 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.594 -2.873 10.265 1.00 0.00 H new ATOM 0 HG SER A 28 -1.389 -4.975 9.628 1.00 0.00 H new ATOM 411 N CYS A 29 1.243 -2.939 6.655 1.00 0.00 N ATOM 412 CA CYS A 29 1.788 -3.472 5.412 1.00 0.00 C ATOM 413 C CYS A 29 1.155 -4.840 5.043 1.00 0.00 C ATOM 414 O CYS A 29 1.332 -5.804 5.788 1.00 0.00 O ATOM 415 CB CYS A 29 3.270 -3.703 5.690 1.00 0.00 C ATOM 416 SG CYS A 29 4.175 -2.174 6.021 1.00 0.00 S ATOM 0 H CYS A 29 1.941 -2.755 7.376 1.00 0.00 H new ATOM 0 HA CYS A 29 1.592 -2.784 4.590 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.373 -4.372 6.544 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.720 -4.207 4.835 1.00 0.00 H new ATOM 421 N THR A 30 0.448 -4.913 3.885 1.00 0.00 N ATOM 422 CA THR A 30 -0.161 -6.189 3.494 1.00 0.00 C ATOM 423 C THR A 30 0.595 -6.738 2.287 1.00 0.00 C ATOM 424 O THR A 30 1.362 -6.057 1.622 1.00 0.00 O ATOM 425 CB THR A 30 -1.676 -6.079 3.183 1.00 0.00 C ATOM 426 OG1 THR A 30 -2.149 -7.410 3.007 1.00 0.00 O ATOM 427 CG2 THR A 30 -1.985 -5.275 1.901 1.00 0.00 C ATOM 0 H THR A 30 0.296 -4.138 3.240 1.00 0.00 H new ATOM 0 HA THR A 30 -0.083 -6.869 4.342 1.00 0.00 H new ATOM 0 HB THR A 30 -2.161 -5.550 4.004 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.125 -7.424 3.093 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.063 -5.239 1.745 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.599 -4.261 2.006 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.511 -5.757 1.046 1.00 0.00 H new ATOM 435 N THR A 31 0.309 -8.025 2.070 1.00 0.00 N ATOM 436 CA THR A 31 0.861 -8.780 0.956 1.00 0.00 C ATOM 437 C THR A 31 -0.263 -9.292 0.039 1.00 0.00 C ATOM 438 O THR A 31 -0.009 -9.920 -0.980 1.00 0.00 O ATOM 439 CB THR A 31 1.717 -9.928 1.533 1.00 0.00 C ATOM 440 OG1 THR A 31 1.865 -9.779 2.935 1.00 0.00 O ATOM 441 CG2 THR A 31 3.094 -9.992 0.859 1.00 0.00 C ATOM 0 H THR A 31 -0.314 -8.569 2.667 1.00 0.00 H new ATOM 0 HA THR A 31 1.494 -8.145 0.337 1.00 0.00 H new ATOM 0 HB THR A 31 1.198 -10.864 1.329 1.00 0.00 H new ATOM 0 HG1 THR A 31 2.268 -10.590 3.309 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.671 -10.811 1.288 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.968 -10.158 -0.211 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.622 -9.052 1.020 1.00 0.00 H new ATOM 449 N GLU A 32 -1.522 -9.008 0.436 1.00 0.00 N ATOM 450 CA GLU A 32 -2.640 -9.478 -0.368 1.00 0.00 C ATOM 451 C GLU A 32 -2.569 -8.835 -1.761 1.00 0.00 C ATOM 452 O GLU A 32 -2.543 -7.618 -1.893 1.00 0.00 O ATOM 453 CB GLU A 32 -3.954 -9.100 0.318 1.00 0.00 C ATOM 454 CG GLU A 32 -4.167 -9.820 1.662 1.00 0.00 C ATOM 455 CD GLU A 32 -5.203 -9.063 2.502 1.00 0.00 C ATOM 456 OE1 GLU A 32 -4.829 -8.079 3.134 1.00 0.00 O ATOM 457 OE2 GLU A 32 -6.372 -9.449 2.509 1.00 0.00 O ATOM 0 H GLU A 32 -1.771 -8.479 1.272 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.591 -10.562 -0.471 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.973 -8.023 0.484 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.784 -9.335 -0.348 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.504 -10.842 1.488 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.223 -9.884 2.204 1.00 0.00 H new ATOM 464 N GLY A 33 -2.520 -9.715 -2.776 1.00 0.00 N ATOM 465 CA GLY A 33 -2.446 -9.242 -4.154 1.00 0.00 C ATOM 466 C GLY A 33 -1.041 -9.393 -4.750 1.00 0.00 C ATOM 467 O GLY A 33 -0.884 -9.372 -5.964 1.00 0.00 O ATOM 0 H GLY A 33 -2.530 -10.729 -2.666 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -3.158 -9.797 -4.764 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.743 -8.194 -4.192 1.00 0.00 H new ATOM 471 N ARG A 34 -0.037 -9.553 -3.863 1.00 0.00 N ATOM 472 CA ARG A 34 1.336 -9.723 -4.378 1.00 0.00 C ATOM 473 C ARG A 34 1.893 -11.081 -3.934 1.00 0.00 C ATOM 474 O ARG A 34 2.050 -11.367 -2.755 1.00 0.00 O ATOM 475 CB ARG A 34 2.248 -8.629 -3.822 1.00 0.00 C ATOM 476 CG ARG A 34 1.864 -7.237 -4.349 1.00 0.00 C ATOM 477 CD ARG A 34 3.049 -6.243 -4.302 1.00 0.00 C ATOM 478 NE ARG A 34 3.918 -6.471 -5.471 1.00 0.00 N ATOM 479 CZ ARG A 34 3.967 -5.646 -6.544 1.00 0.00 C ATOM 480 NH1 ARG A 34 3.225 -4.548 -6.588 1.00 0.00 N ATOM 481 NH2 ARG A 34 4.766 -5.938 -7.562 1.00 0.00 N ATOM 0 H ARG A 34 -0.138 -9.568 -2.848 1.00 0.00 H new ATOM 0 HA ARG A 34 1.304 -9.663 -5.466 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.195 -8.632 -2.733 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.281 -8.847 -4.092 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.507 -7.325 -5.375 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.038 -6.842 -3.757 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.680 -5.218 -4.303 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.616 -6.377 -3.381 1.00 0.00 H new ATOM 0 HE ARG A 34 4.516 -7.297 -5.472 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.609 -4.317 -5.808 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.270 -3.934 -7.401 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.340 -6.781 -7.534 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.806 -5.320 -8.372 1.00 0.00 H new ATOM 495 N THR A 35 2.232 -11.870 -4.967 1.00 0.00 N ATOM 496 CA THR A 35 2.803 -13.197 -4.762 1.00 0.00 C ATOM 497 C THR A 35 4.276 -13.202 -5.218 1.00 0.00 C ATOM 498 O THR A 35 4.823 -14.230 -5.593 1.00 0.00 O ATOM 499 CB THR A 35 1.956 -14.209 -5.562 1.00 0.00 C ATOM 500 OG1 THR A 35 0.611 -13.754 -5.530 1.00 0.00 O ATOM 501 CG2 THR A 35 2.060 -15.630 -4.981 1.00 0.00 C ATOM 0 H THR A 35 2.118 -11.607 -5.946 1.00 0.00 H new ATOM 0 HA THR A 35 2.786 -13.474 -3.708 1.00 0.00 H new ATOM 0 HB THR A 35 2.325 -14.268 -6.586 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.043 -14.375 -6.032 1.00 0.00 H new ATOM 0 HG21 THR A 35 1.449 -16.311 -5.573 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.099 -15.959 -5.007 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.706 -15.628 -3.950 1.00 0.00 H new ATOM 509 N ASP A 36 4.875 -11.992 -5.166 1.00 0.00 N ATOM 510 CA ASP A 36 6.255 -11.784 -5.605 1.00 0.00 C ATOM 511 C ASP A 36 7.224 -11.513 -4.430 1.00 0.00 C ATOM 512 O ASP A 36 8.420 -11.338 -4.634 1.00 0.00 O ATOM 513 CB ASP A 36 6.280 -10.632 -6.625 1.00 0.00 C ATOM 514 CG ASP A 36 5.753 -9.291 -6.088 1.00 0.00 C ATOM 515 OD1 ASP A 36 5.486 -9.160 -4.895 1.00 0.00 O ATOM 516 OD2 ASP A 36 5.607 -8.367 -6.882 1.00 0.00 O ATOM 0 H ASP A 36 4.416 -11.149 -4.822 1.00 0.00 H new ATOM 0 HA ASP A 36 6.609 -12.703 -6.072 1.00 0.00 H new ATOM 0 HB2 ASP A 36 7.304 -10.493 -6.971 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.687 -10.919 -7.493 1.00 0.00 H new ATOM 521 N GLY A 37 6.663 -11.529 -3.200 1.00 0.00 N ATOM 522 CA GLY A 37 7.490 -11.373 -2.006 1.00 0.00 C ATOM 523 C GLY A 37 7.517 -9.955 -1.430 1.00 0.00 C ATOM 524 O GLY A 37 8.194 -9.718 -0.438 1.00 0.00 O ATOM 0 H GLY A 37 5.666 -11.646 -3.021 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.128 -12.056 -1.238 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.510 -11.673 -2.245 1.00 0.00 H new ATOM 528 N TYR A 38 6.792 -9.018 -2.075 1.00 0.00 N ATOM 529 CA TYR A 38 6.856 -7.630 -1.602 1.00 0.00 C ATOM 530 C TYR A 38 5.541 -7.238 -0.911 1.00 0.00 C ATOM 531 O TYR A 38 4.451 -7.481 -1.413 1.00 0.00 O ATOM 532 CB TYR A 38 7.215 -6.702 -2.781 1.00 0.00 C ATOM 533 CG TYR A 38 8.293 -7.313 -3.645 1.00 0.00 C ATOM 534 CD1 TYR A 38 9.437 -7.882 -3.101 1.00 0.00 C ATOM 535 CD2 TYR A 38 8.145 -7.385 -5.018 1.00 0.00 C ATOM 536 CE1 TYR A 38 10.357 -8.540 -3.885 1.00 0.00 C ATOM 537 CE2 TYR A 38 9.059 -8.049 -5.806 1.00 0.00 C ATOM 538 CZ TYR A 38 10.167 -8.650 -5.246 1.00 0.00 C ATOM 539 OH TYR A 38 11.046 -9.366 -6.028 1.00 0.00 O ATOM 0 H TYR A 38 6.189 -9.186 -2.880 1.00 0.00 H new ATOM 0 HA TYR A 38 7.641 -7.525 -0.853 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.326 -6.513 -3.383 1.00 0.00 H new ATOM 0 HB3 TYR A 38 7.553 -5.738 -2.400 1.00 0.00 H new ATOM 0 HD1 TYR A 38 9.609 -7.806 -2.037 1.00 0.00 H new ATOM 0 HD2 TYR A 38 7.294 -6.910 -5.483 1.00 0.00 H new ATOM 0 HE1 TYR A 38 11.235 -8.974 -3.430 1.00 0.00 H new ATOM 0 HE2 TYR A 38 8.906 -8.100 -6.874 1.00 0.00 H new ATOM 0 HH TYR A 38 10.752 -9.335 -6.962 1.00 0.00 H new ATOM 549 N ARG A 39 5.716 -6.611 0.270 1.00 0.00 N ATOM 550 CA ARG A 39 4.521 -6.104 0.985 1.00 0.00 C ATOM 551 C ARG A 39 4.290 -4.698 0.412 1.00 0.00 C ATOM 552 O ARG A 39 5.257 -3.988 0.149 1.00 0.00 O ATOM 553 CB ARG A 39 4.825 -6.000 2.495 1.00 0.00 C ATOM 554 CG ARG A 39 5.200 -7.322 3.169 1.00 0.00 C ATOM 555 CD ARG A 39 5.262 -7.177 4.711 1.00 0.00 C ATOM 556 NE ARG A 39 3.918 -7.238 5.278 1.00 0.00 N ATOM 557 CZ ARG A 39 3.252 -8.405 5.412 1.00 0.00 C ATOM 558 NH1 ARG A 39 3.831 -9.563 5.083 1.00 0.00 N ATOM 559 NH2 ARG A 39 1.998 -8.362 5.864 1.00 0.00 N ATOM 0 H ARG A 39 6.612 -6.449 0.729 1.00 0.00 H new ATOM 0 HA ARG A 39 3.655 -6.754 0.861 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.641 -5.291 2.639 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.951 -5.587 2.999 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.470 -8.087 2.904 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.166 -7.661 2.795 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.879 -7.970 5.134 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.734 -6.231 4.976 1.00 0.00 H new ATOM 0 HE ARG A 39 3.469 -6.374 5.582 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.786 -9.572 4.726 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.318 -10.438 5.189 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.570 -7.466 6.097 1.00 0.00 H new ATOM 0 HH22 ARG A 39 1.467 -9.225 5.977 1.00 0.00 H new ATOM 573 N TRP A 40 3.009 -4.327 0.215 1.00 0.00 N ATOM 574 CA TRP A 40 2.686 -3.012 -0.310 1.00 0.00 C ATOM 575 C TRP A 40 1.735 -2.309 0.674 1.00 0.00 C ATOM 576 O TRP A 40 1.109 -2.938 1.524 1.00 0.00 O ATOM 577 CB TRP A 40 2.081 -3.141 -1.721 1.00 0.00 C ATOM 578 CG TRP A 40 0.752 -3.872 -1.668 1.00 0.00 C ATOM 579 CD1 TRP A 40 0.581 -5.260 -1.631 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.575 -3.296 -1.645 1.00 0.00 C ATOM 581 NE1 TRP A 40 -0.738 -5.549 -1.589 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.475 -4.380 -1.584 1.00 0.00 C ATOM 583 CE3 TRP A 40 -1.058 -2.014 -1.644 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -2.816 -4.157 -1.550 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.439 -1.776 -1.608 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.318 -2.858 -1.553 1.00 0.00 C ATOM 0 H TRP A 40 2.202 -4.919 0.412 1.00 0.00 H new ATOM 0 HA TRP A 40 3.586 -2.405 -0.407 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.940 -2.151 -2.154 1.00 0.00 H new ATOM 0 HB3 TRP A 40 2.772 -3.678 -2.371 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.379 -5.987 -1.635 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -1.131 -6.490 -1.565 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.371 -1.182 -1.671 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -3.497 -4.994 -1.520 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.819 -0.765 -1.623 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.384 -2.689 -1.513 1.00 0.00 H new ATOM 597 N CYS A 41 1.661 -0.977 0.494 1.00 0.00 N ATOM 598 CA CYS A 41 0.762 -0.137 1.261 1.00 0.00 C ATOM 599 C CYS A 41 -0.048 0.677 0.249 1.00 0.00 C ATOM 600 O CYS A 41 0.452 1.045 -0.809 1.00 0.00 O ATOM 601 CB CYS A 41 1.560 0.789 2.183 1.00 0.00 C ATOM 602 SG CYS A 41 2.468 2.077 1.274 1.00 0.00 S ATOM 0 H CYS A 41 2.225 -0.468 -0.187 1.00 0.00 H new ATOM 0 HA CYS A 41 0.105 -0.735 1.892 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.881 1.262 2.892 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.265 0.195 2.765 1.00 0.00 H new ATOM 607 N GLY A 42 -1.314 0.934 0.612 1.00 0.00 N ATOM 608 CA GLY A 42 -2.139 1.764 -0.251 1.00 0.00 C ATOM 609 C GLY A 42 -1.785 3.223 0.026 1.00 0.00 C ATOM 610 O GLY A 42 -1.161 3.553 1.031 1.00 0.00 O ATOM 0 H GLY A 42 -1.766 0.592 1.460 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.961 1.520 -1.298 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.196 1.584 -0.057 1.00 0.00 H new ATOM 614 N THR A 43 -2.205 4.065 -0.933 1.00 0.00 N ATOM 615 CA THR A 43 -1.858 5.476 -0.830 1.00 0.00 C ATOM 616 C THR A 43 -3.069 6.413 -0.869 1.00 0.00 C ATOM 617 O THR A 43 -2.918 7.613 -1.056 1.00 0.00 O ATOM 618 CB THR A 43 -0.760 5.793 -1.864 1.00 0.00 C ATOM 619 OG1 THR A 43 -0.620 4.743 -2.811 1.00 0.00 O ATOM 620 CG2 THR A 43 0.595 5.913 -1.154 1.00 0.00 C ATOM 0 H THR A 43 -2.759 3.803 -1.749 1.00 0.00 H new ATOM 0 HA THR A 43 -1.449 5.671 0.161 1.00 0.00 H new ATOM 0 HB THR A 43 -1.047 6.718 -2.363 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.471 4.607 -3.277 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.371 6.137 -1.886 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.550 6.714 -0.416 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.828 4.973 -0.654 1.00 0.00 H new ATOM 628 N THR A 44 -4.267 5.828 -0.664 1.00 0.00 N ATOM 629 CA THR A 44 -5.474 6.645 -0.668 1.00 0.00 C ATOM 630 C THR A 44 -6.521 6.008 0.265 1.00 0.00 C ATOM 631 O THR A 44 -6.349 4.947 0.863 1.00 0.00 O ATOM 632 CB THR A 44 -6.039 6.765 -2.109 1.00 0.00 C ATOM 633 OG1 THR A 44 -6.486 5.482 -2.518 1.00 0.00 O ATOM 634 CG2 THR A 44 -5.020 7.349 -3.104 1.00 0.00 C ATOM 0 H THR A 44 -4.413 4.832 -0.501 1.00 0.00 H new ATOM 0 HA THR A 44 -5.233 7.646 -0.311 1.00 0.00 H new ATOM 0 HB THR A 44 -6.871 7.469 -2.101 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.977 5.560 -3.363 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.472 7.409 -4.094 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.725 8.347 -2.779 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.141 6.706 -3.144 1.00 0.00 H new ATOM 642 N GLU A 45 -7.653 6.721 0.311 1.00 0.00 N ATOM 643 CA GLU A 45 -8.853 6.228 0.978 1.00 0.00 C ATOM 644 C GLU A 45 -9.471 5.010 0.257 1.00 0.00 C ATOM 645 O GLU A 45 -10.216 4.256 0.868 1.00 0.00 O ATOM 646 CB GLU A 45 -9.871 7.371 1.173 1.00 0.00 C ATOM 647 CG GLU A 45 -9.303 8.581 1.945 1.00 0.00 C ATOM 648 CD GLU A 45 -8.903 8.276 3.402 1.00 0.00 C ATOM 649 OE1 GLU A 45 -9.141 7.167 3.880 1.00 0.00 O ATOM 650 OE2 GLU A 45 -8.308 9.131 4.041 1.00 0.00 O ATOM 0 H GLU A 45 -7.758 7.644 -0.109 1.00 0.00 H new ATOM 0 HA GLU A 45 -8.560 5.869 1.965 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -10.220 7.706 0.196 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -10.739 6.985 1.707 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.430 8.959 1.413 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -10.046 9.378 1.944 1.00 0.00 H new ATOM 657 N ASP A 46 -9.151 4.860 -1.047 1.00 0.00 N ATOM 658 CA ASP A 46 -9.687 3.734 -1.810 1.00 0.00 C ATOM 659 C ASP A 46 -8.606 3.265 -2.805 1.00 0.00 C ATOM 660 O ASP A 46 -8.332 3.909 -3.813 1.00 0.00 O ATOM 661 CB ASP A 46 -11.032 4.125 -2.461 1.00 0.00 C ATOM 662 CG ASP A 46 -11.659 2.998 -3.302 1.00 0.00 C ATOM 663 OD1 ASP A 46 -11.033 1.954 -3.476 1.00 0.00 O ATOM 664 OD2 ASP A 46 -12.771 3.185 -3.788 1.00 0.00 O ATOM 0 H ASP A 46 -8.543 5.488 -1.572 1.00 0.00 H new ATOM 0 HA ASP A 46 -9.919 2.885 -1.167 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -11.733 4.417 -1.679 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -10.879 4.998 -3.095 1.00 0.00 H new ATOM 669 N TYR A 47 -7.992 2.116 -2.460 1.00 0.00 N ATOM 670 CA TYR A 47 -6.939 1.605 -3.340 1.00 0.00 C ATOM 671 C TYR A 47 -7.539 1.019 -4.619 1.00 0.00 C ATOM 672 O TYR A 47 -6.947 1.120 -5.685 1.00 0.00 O ATOM 673 CB TYR A 47 -6.132 0.508 -2.633 1.00 0.00 C ATOM 674 CG TYR A 47 -5.157 -0.141 -3.578 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.038 0.541 -4.023 1.00 0.00 C ATOM 676 CD2 TYR A 47 -5.379 -1.429 -4.046 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.150 -0.064 -4.893 1.00 0.00 C ATOM 678 CE2 TYR A 47 -4.478 -2.048 -4.896 1.00 0.00 C ATOM 679 CZ TYR A 47 -3.351 -1.362 -5.324 1.00 0.00 C ATOM 680 OH TYR A 47 -2.424 -1.936 -6.171 1.00 0.00 O ATOM 0 H TYR A 47 -8.193 1.558 -1.630 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.286 2.441 -3.592 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.594 0.936 -1.787 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.810 -0.245 -2.231 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.857 1.552 -3.689 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.270 -1.958 -3.742 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.287 0.485 -5.241 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -4.652 -3.062 -5.225 1.00 0.00 H new ATOM 0 HH TYR A 47 -1.521 -1.677 -5.891 1.00 0.00 H new ATOM 690 N ASP A 48 -8.715 0.385 -4.471 1.00 0.00 N ATOM 691 CA ASP A 48 -9.316 -0.238 -5.646 1.00 0.00 C ATOM 692 C ASP A 48 -9.540 0.814 -6.761 1.00 0.00 C ATOM 693 O ASP A 48 -9.282 0.584 -7.936 1.00 0.00 O ATOM 694 CB ASP A 48 -10.631 -0.973 -5.294 1.00 0.00 C ATOM 695 CG ASP A 48 -10.374 -2.221 -4.420 1.00 0.00 C ATOM 696 OD1 ASP A 48 -9.895 -3.221 -4.952 1.00 0.00 O ATOM 697 OD2 ASP A 48 -10.653 -2.199 -3.220 1.00 0.00 O ATOM 0 H ASP A 48 -9.238 0.296 -3.600 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.621 -0.990 -6.019 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.299 -0.291 -4.767 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.138 -1.270 -6.212 1.00 0.00 H new ATOM 702 N ARG A 49 -10.017 1.988 -6.312 1.00 0.00 N ATOM 703 CA ARG A 49 -10.248 3.114 -7.213 1.00 0.00 C ATOM 704 C ARG A 49 -8.953 3.585 -7.926 1.00 0.00 C ATOM 705 O ARG A 49 -8.910 3.663 -9.152 1.00 0.00 O ATOM 706 CB ARG A 49 -10.896 4.248 -6.389 1.00 0.00 C ATOM 707 CG ARG A 49 -11.009 5.641 -7.043 1.00 0.00 C ATOM 708 CD ARG A 49 -11.099 6.791 -5.972 1.00 0.00 C ATOM 709 NE ARG A 49 -9.885 7.609 -6.085 1.00 0.00 N ATOM 710 CZ ARG A 49 -9.806 8.950 -5.974 1.00 0.00 C ATOM 711 NH1 ARG A 49 -10.899 9.689 -5.798 1.00 0.00 N ATOM 712 NH2 ARG A 49 -8.606 9.518 -6.041 1.00 0.00 N ATOM 0 H ARG A 49 -10.247 2.174 -5.336 1.00 0.00 H new ATOM 0 HA ARG A 49 -10.915 2.803 -8.017 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -11.900 3.927 -6.110 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -10.328 4.357 -5.465 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -10.145 5.811 -7.685 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -11.892 5.671 -7.682 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -11.987 7.401 -6.140 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -11.185 6.373 -4.969 1.00 0.00 H new ATOM 0 HE ARG A 49 -9.013 7.112 -6.266 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -11.814 9.242 -5.745 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -10.821 10.703 -5.716 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -7.775 8.941 -6.173 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -8.516 10.531 -5.960 1.00 0.00 H new ATOM 726 N ASP A 50 -7.949 3.953 -7.101 1.00 0.00 N ATOM 727 CA ASP A 50 -6.717 4.570 -7.616 1.00 0.00 C ATOM 728 C ASP A 50 -5.743 3.592 -8.310 1.00 0.00 C ATOM 729 O ASP A 50 -5.132 3.919 -9.320 1.00 0.00 O ATOM 730 CB ASP A 50 -6.012 5.323 -6.471 1.00 0.00 C ATOM 731 CG ASP A 50 -6.885 6.496 -6.014 1.00 0.00 C ATOM 732 OD1 ASP A 50 -6.975 7.488 -6.734 1.00 0.00 O ATOM 733 OD2 ASP A 50 -7.493 6.430 -4.951 1.00 0.00 O ATOM 0 H ASP A 50 -7.970 3.834 -6.088 1.00 0.00 H new ATOM 0 HA ASP A 50 -7.023 5.259 -8.403 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -5.828 4.647 -5.636 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.041 5.688 -6.806 1.00 0.00 H new ATOM 738 N LYS A 51 -5.608 2.401 -7.700 1.00 0.00 N ATOM 739 CA LYS A 51 -4.726 1.313 -8.149 1.00 0.00 C ATOM 740 C LYS A 51 -3.246 1.679 -8.035 1.00 0.00 C ATOM 741 O LYS A 51 -2.403 1.152 -8.752 1.00 0.00 O ATOM 742 CB LYS A 51 -5.013 0.794 -9.570 1.00 0.00 C ATOM 743 CG LYS A 51 -6.528 0.510 -9.791 1.00 0.00 C ATOM 744 CD LYS A 51 -7.140 1.589 -10.676 1.00 0.00 C ATOM 745 CE LYS A 51 -8.603 1.346 -11.059 1.00 0.00 C ATOM 746 NZ LYS A 51 -9.236 2.591 -11.488 1.00 0.00 N ATOM 0 H LYS A 51 -6.127 2.163 -6.855 1.00 0.00 H new ATOM 0 HA LYS A 51 -4.957 0.500 -7.461 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -4.671 1.528 -10.300 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.444 -0.119 -9.745 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.659 -0.468 -10.254 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -7.044 0.480 -8.831 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.067 2.547 -10.161 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -6.548 1.671 -11.588 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -8.657 0.609 -11.860 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.143 0.931 -10.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.188 2.388 -11.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -9.308 3.240 -10.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -8.663 3.032 -12.236 1.00 0.00 H new ATOM 760 N LYS A 52 -2.982 2.639 -7.127 1.00 0.00 N ATOM 761 CA LYS A 52 -1.625 3.135 -6.964 1.00 0.00 C ATOM 762 C LYS A 52 -1.228 2.958 -5.485 1.00 0.00 C ATOM 763 O LYS A 52 -1.998 3.259 -4.574 1.00 0.00 O ATOM 764 CB LYS A 52 -1.506 4.573 -7.492 1.00 0.00 C ATOM 765 CG LYS A 52 -1.983 4.728 -8.959 1.00 0.00 C ATOM 766 CD LYS A 52 -0.879 5.043 -9.980 1.00 0.00 C ATOM 767 CE LYS A 52 -0.247 6.418 -9.768 1.00 0.00 C ATOM 768 NZ LYS A 52 -1.196 7.517 -9.675 1.00 0.00 N ATOM 0 H LYS A 52 -3.677 3.069 -6.517 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.914 2.565 -7.562 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.091 5.236 -6.855 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.467 4.895 -7.419 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.481 3.807 -9.261 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -2.729 5.522 -8.999 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.104 4.279 -9.917 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.296 4.992 -10.986 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.348 6.392 -8.855 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.440 6.618 -10.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.916 8.274 -10.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.147 7.177 -9.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.204 7.887 -8.703 1.00 0.00 H new ATOM 782 N TYR A 53 -0.031 2.363 -5.325 1.00 0.00 N ATOM 783 CA TYR A 53 0.489 1.919 -4.041 1.00 0.00 C ATOM 784 C TYR A 53 1.966 2.326 -3.902 1.00 0.00 C ATOM 785 O TYR A 53 2.606 2.871 -4.798 1.00 0.00 O ATOM 786 CB TYR A 53 0.373 0.372 -3.993 1.00 0.00 C ATOM 787 CG TYR A 53 1.154 -0.318 -5.084 1.00 0.00 C ATOM 788 CD1 TYR A 53 2.480 -0.684 -4.885 1.00 0.00 C ATOM 789 CD2 TYR A 53 0.560 -0.609 -6.306 1.00 0.00 C ATOM 790 CE1 TYR A 53 3.190 -1.333 -5.881 1.00 0.00 C ATOM 791 CE2 TYR A 53 1.263 -1.268 -7.303 1.00 0.00 C ATOM 792 CZ TYR A 53 2.580 -1.642 -7.086 1.00 0.00 C ATOM 793 OH TYR A 53 3.285 -2.351 -8.043 1.00 0.00 O ATOM 0 H TYR A 53 0.603 2.180 -6.103 1.00 0.00 H new ATOM 0 HA TYR A 53 -0.075 2.375 -3.227 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.725 0.018 -3.024 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.677 0.090 -4.073 1.00 0.00 H new ATOM 0 HD1 TYR A 53 2.961 -0.460 -3.944 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -0.465 -0.317 -6.482 1.00 0.00 H new ATOM 0 HE1 TYR A 53 4.224 -1.600 -5.718 1.00 0.00 H new ATOM 0 HE2 TYR A 53 0.786 -1.489 -8.246 1.00 0.00 H new ATOM 0 HH TYR A 53 2.719 -2.489 -8.831 1.00 0.00 H new ATOM 803 N GLY A 54 2.449 1.928 -2.719 1.00 0.00 N ATOM 804 CA GLY A 54 3.848 2.042 -2.315 1.00 0.00 C ATOM 805 C GLY A 54 4.318 0.678 -1.767 1.00 0.00 C ATOM 806 O GLY A 54 3.506 -0.232 -1.631 1.00 0.00 O ATOM 0 H GLY A 54 1.859 1.508 -2.001 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.463 2.340 -3.164 1.00 0.00 H new ATOM 0 HA3 GLY A 54 3.960 2.814 -1.553 1.00 0.00 H new ATOM 810 N PHE A 55 5.638 0.561 -1.461 1.00 0.00 N ATOM 811 CA PHE A 55 6.164 -0.700 -0.924 1.00 0.00 C ATOM 812 C PHE A 55 6.376 -0.533 0.580 1.00 0.00 C ATOM 813 O PHE A 55 6.410 0.567 1.112 1.00 0.00 O ATOM 814 CB PHE A 55 7.471 -1.165 -1.596 1.00 0.00 C ATOM 815 CG PHE A 55 7.219 -1.664 -2.991 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.515 -2.846 -3.200 1.00 0.00 C ATOM 817 CD2 PHE A 55 7.684 -0.959 -4.091 1.00 0.00 C ATOM 818 CE1 PHE A 55 6.274 -3.303 -4.487 1.00 0.00 C ATOM 819 CE2 PHE A 55 7.435 -1.411 -5.379 1.00 0.00 C ATOM 820 CZ PHE A 55 6.734 -2.588 -5.581 1.00 0.00 C ATOM 0 H PHE A 55 6.328 1.303 -1.576 1.00 0.00 H new ATOM 0 HA PHE A 55 5.431 -1.478 -1.137 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.181 -0.339 -1.626 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.927 -1.956 -1.001 1.00 0.00 H new ATOM 0 HD1 PHE A 55 6.154 -3.412 -2.354 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.246 -0.049 -3.944 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.725 -4.221 -4.637 1.00 0.00 H new ATOM 0 HE2 PHE A 55 7.789 -0.843 -6.227 1.00 0.00 H new ATOM 0 HZ PHE A 55 6.547 -2.946 -6.583 1.00 0.00 H new ATOM 830 N CYS A 56 6.460 -1.716 1.207 1.00 0.00 N ATOM 831 CA CYS A 56 6.559 -1.802 2.678 1.00 0.00 C ATOM 832 C CYS A 56 7.768 -2.713 3.001 1.00 0.00 C ATOM 833 O CYS A 56 8.227 -3.469 2.151 1.00 0.00 O ATOM 834 CB CYS A 56 5.238 -2.411 3.212 1.00 0.00 C ATOM 835 SG CYS A 56 4.179 -1.301 4.177 1.00 0.00 S ATOM 0 H CYS A 56 6.462 -2.617 0.729 1.00 0.00 H new ATOM 0 HA CYS A 56 6.705 -0.828 3.145 1.00 0.00 H new ATOM 0 HB2 CYS A 56 4.663 -2.781 2.363 1.00 0.00 H new ATOM 0 HB3 CYS A 56 5.484 -3.274 3.831 1.00 0.00 H new ATOM 840 N PRO A 57 8.280 -2.615 4.260 1.00 0.00 N ATOM 841 CA PRO A 57 9.471 -3.365 4.666 1.00 0.00 C ATOM 842 C PRO A 57 9.193 -4.880 4.764 1.00 0.00 C ATOM 843 O PRO A 57 8.285 -5.303 5.466 1.00 0.00 O ATOM 844 CB PRO A 57 9.819 -2.784 6.046 1.00 0.00 C ATOM 845 CG PRO A 57 8.507 -2.200 6.576 1.00 0.00 C ATOM 846 CD PRO A 57 7.726 -1.779 5.328 1.00 0.00 C ATOM 0 HA PRO A 57 10.281 -3.268 3.943 1.00 0.00 H new ATOM 0 HB2 PRO A 57 10.205 -3.555 6.713 1.00 0.00 H new ATOM 0 HB3 PRO A 57 10.589 -2.016 5.968 1.00 0.00 H new ATOM 0 HG2 PRO A 57 7.954 -2.937 7.158 1.00 0.00 H new ATOM 0 HG3 PRO A 57 8.691 -1.349 7.232 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.656 -1.948 5.452 1.00 0.00 H new ATOM 0 HD3 PRO A 57 7.859 -0.719 5.114 1.00 0.00 H new ATOM 854 N GLU A 58 10.021 -5.645 4.016 1.00 0.00 N ATOM 855 CA GLU A 58 9.937 -7.109 3.956 1.00 0.00 C ATOM 856 C GLU A 58 11.030 -7.625 3.018 1.00 0.00 C ATOM 857 O GLU A 58 11.772 -8.556 3.302 1.00 0.00 O ATOM 858 CB GLU A 58 8.577 -7.543 3.384 1.00 0.00 C ATOM 859 CG GLU A 58 8.359 -9.071 3.232 1.00 0.00 C ATOM 860 CD GLU A 58 7.590 -9.673 4.426 1.00 0.00 C ATOM 861 OE1 GLU A 58 8.145 -9.720 5.520 1.00 0.00 O ATOM 862 OE2 GLU A 58 6.430 -10.067 4.258 1.00 0.00 O ATOM 0 H GLU A 58 10.766 -5.256 3.438 1.00 0.00 H new ATOM 0 HA GLU A 58 10.057 -7.512 4.962 1.00 0.00 H new ATOM 0 HB2 GLU A 58 7.792 -7.146 4.027 1.00 0.00 H new ATOM 0 HB3 GLU A 58 8.452 -7.079 2.406 1.00 0.00 H new ATOM 0 HG2 GLU A 58 7.809 -9.268 2.312 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.325 -9.566 3.138 1.00 0.00 H new ATOM 869 N THR A 59 11.044 -6.952 1.854 1.00 0.00 N ATOM 870 CA THR A 59 11.966 -7.353 0.810 1.00 0.00 C ATOM 871 C THR A 59 13.428 -7.210 1.245 1.00 0.00 C ATOM 872 O THR A 59 13.793 -6.421 2.109 1.00 0.00 O ATOM 873 CB THR A 59 11.725 -6.511 -0.454 1.00 0.00 C ATOM 874 OG1 THR A 59 12.356 -7.094 -1.577 1.00 0.00 O ATOM 875 CG2 THR A 59 12.061 -5.018 -0.292 1.00 0.00 C ATOM 0 H THR A 59 10.445 -6.157 1.629 1.00 0.00 H new ATOM 0 HA THR A 59 11.781 -8.407 0.601 1.00 0.00 H new ATOM 0 HB THR A 59 10.649 -6.524 -0.628 1.00 0.00 H new ATOM 0 HG1 THR A 59 11.676 -7.462 -2.180 1.00 0.00 H new ATOM 0 HG21 THR A 59 11.863 -4.497 -1.229 1.00 0.00 H new ATOM 0 HG22 THR A 59 11.445 -4.590 0.499 1.00 0.00 H new ATOM 0 HG23 THR A 59 13.114 -4.908 -0.031 1.00 0.00 H new ATOM 883 N ALA A 60 14.195 -8.005 0.492 1.00 0.00 N ATOM 884 CA ALA A 60 15.641 -8.009 0.494 1.00 0.00 C ATOM 885 C ALA A 60 16.064 -7.596 -0.932 1.00 0.00 C ATOM 886 O ALA A 60 15.187 -7.231 -1.724 1.00 0.00 O ATOM 887 CB ALA A 60 16.127 -9.422 0.833 1.00 0.00 C ATOM 888 OXT ALA A 60 17.253 -7.649 -1.239 1.00 0.00 O ATOM 0 H ALA A 60 13.799 -8.685 -0.157 1.00 0.00 H new ATOM 0 HA ALA A 60 16.068 -7.328 1.230 1.00 0.00 H new ATOM 0 HB1 ALA A 60 17.217 -9.440 0.838 1.00 0.00 H new ATOM 0 HB2 ALA A 60 15.755 -9.709 1.816 1.00 0.00 H new ATOM 0 HB3 ALA A 60 15.756 -10.123 0.086 1.00 0.00 H new TER 894 ALA A 60