USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 433 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 32 HIS HD1 : A 32 HIS ND1 : A 63 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -120:sc= 0.0977 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -0.416 X(o=-0.42,f=-0.16) USER MOD Single : A 8 HIS : no HD1:sc= 0.891 K(o=0.89,f=-3.8!) USER MOD Single : A 9 MET CE :methyl -100:sc= -0.0168 (180deg=-0.58) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 63:sc= 0.0613 USER MOD Single : A 26 THR OG1 : rot 83:sc= -1.88! USER MOD Single : A 29 SER OG : rot 133:sc= 0.993 USER MOD Single : A 30 SER OG : rot 172:sc= 0.515 USER MOD Single : A 31 TYR OH : rot 180:sc= 0.0624 USER MOD Single : A 34 HIS : no HD1:sc= 0.59 K(o=0.59,f=-2.1!) USER MOD Single : A 37 ASN : amide:sc= -0.123 K(o=-0.12,f=-1.8!) USER MOD Single : A 45 ASN : amide:sc=-0.00107 X(o=-0.0011,f=-0.15) USER MOD Single : A 54 THR OG1 : rot -73:sc= 1.14 USER MOD Single : A 55 CYS SG : rot 25:sc= 0.0137 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ -163:sc= 1.23 (180deg=1.22) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.952 23.333 6.762 1.00 0.00 N ATOM 2 CA GLY A 1 -8.723 23.034 5.331 1.00 0.00 C ATOM 3 C GLY A 1 -9.512 21.829 4.872 1.00 0.00 C ATOM 4 O GLY A 1 -10.170 21.178 5.681 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.349 24.290 6.858 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.618 22.640 7.159 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.050 23.280 7.277 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.001 23.900 4.730 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.661 22.858 5.163 1.00 0.00 H new ATOM 10 N PRO A 2 -9.472 21.506 3.572 1.00 0.00 N ATOM 11 CA PRO A 2 -10.202 20.372 3.005 1.00 0.00 C ATOM 12 C PRO A 2 -9.565 19.034 3.375 1.00 0.00 C ATOM 13 O PRO A 2 -8.874 18.413 2.561 1.00 0.00 O ATOM 14 CB PRO A 2 -10.128 20.601 1.486 1.00 0.00 C ATOM 15 CG PRO A 2 -9.537 21.962 1.308 1.00 0.00 C ATOM 16 CD PRO A 2 -8.723 22.227 2.540 1.00 0.00 C ATOM 0 HA PRO A 2 -11.223 20.321 3.384 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -9.512 19.841 1.006 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -11.118 20.542 1.033 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.915 22.003 0.414 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.318 22.713 1.188 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -7.704 21.853 2.442 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -8.652 23.292 2.759 1.00 0.00 H new ATOM 24 N LEU A 3 -9.785 18.609 4.608 1.00 0.00 N ATOM 25 CA LEU A 3 -9.235 17.356 5.097 1.00 0.00 C ATOM 26 C LEU A 3 -10.332 16.487 5.693 1.00 0.00 C ATOM 27 O LEU A 3 -11.201 16.976 6.416 1.00 0.00 O ATOM 28 CB LEU A 3 -8.145 17.619 6.142 1.00 0.00 C ATOM 29 CG LEU A 3 -8.633 18.217 7.464 1.00 0.00 C ATOM 30 CD1 LEU A 3 -8.362 17.263 8.614 1.00 0.00 C ATOM 31 CD2 LEU A 3 -7.971 19.560 7.722 1.00 0.00 C ATOM 0 H LEU A 3 -10.345 19.117 5.293 1.00 0.00 H new ATOM 0 HA LEU A 3 -8.791 16.827 4.254 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -7.635 16.679 6.354 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -7.405 18.293 5.709 1.00 0.00 H new ATOM 0 HG LEU A 3 -9.709 18.373 7.391 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.716 17.706 9.545 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.885 16.323 8.438 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.291 17.075 8.686 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -8.332 19.968 8.666 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.890 19.429 7.772 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -8.216 20.248 6.913 1.00 0.00 H new ATOM 43 N GLY A 4 -10.284 15.202 5.390 1.00 0.00 N ATOM 44 CA GLY A 4 -11.253 14.279 5.934 1.00 0.00 C ATOM 45 C GLY A 4 -10.720 13.578 7.162 1.00 0.00 C ATOM 46 O GLY A 4 -11.373 13.567 8.209 1.00 0.00 O ATOM 0 H GLY A 4 -9.588 14.780 4.775 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.167 14.817 6.188 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.518 13.540 5.178 1.00 0.00 H new ATOM 50 N SER A 5 -9.501 13.054 7.043 1.00 0.00 N ATOM 51 CA SER A 5 -8.820 12.387 8.148 1.00 0.00 C ATOM 52 C SER A 5 -9.700 11.314 8.787 1.00 0.00 C ATOM 53 O SER A 5 -9.954 11.332 9.995 1.00 0.00 O ATOM 54 CB SER A 5 -8.369 13.414 9.191 1.00 0.00 C ATOM 55 OG SER A 5 -7.207 14.105 8.753 1.00 0.00 O ATOM 0 H SER A 5 -8.960 13.081 6.179 1.00 0.00 H new ATOM 0 HA SER A 5 -7.939 11.886 7.745 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.173 14.127 9.376 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.164 12.912 10.136 1.00 0.00 H new ATOM 0 HG SER A 5 -6.938 14.757 9.434 1.00 0.00 H new ATOM 61 N ASP A 6 -10.146 10.368 7.973 1.00 0.00 N ATOM 62 CA ASP A 6 -10.957 9.260 8.459 1.00 0.00 C ATOM 63 C ASP A 6 -10.051 8.108 8.883 1.00 0.00 C ATOM 64 O ASP A 6 -9.035 8.327 9.546 1.00 0.00 O ATOM 65 CB ASP A 6 -11.943 8.803 7.381 1.00 0.00 C ATOM 66 CG ASP A 6 -13.164 8.126 7.967 1.00 0.00 C ATOM 67 OD1 ASP A 6 -14.151 8.825 8.271 1.00 0.00 O ATOM 68 OD2 ASP A 6 -13.142 6.891 8.139 1.00 0.00 O ATOM 0 H ASP A 6 -9.960 10.345 6.970 1.00 0.00 H new ATOM 0 HA ASP A 6 -11.533 9.593 9.323 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -12.256 9.664 6.790 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -11.441 8.115 6.701 1.00 0.00 H new ATOM 73 N HIS A 7 -10.374 6.899 8.456 1.00 0.00 N ATOM 74 CA HIS A 7 -9.539 5.747 8.749 1.00 0.00 C ATOM 75 C HIS A 7 -8.299 5.772 7.875 1.00 0.00 C ATOM 76 O HIS A 7 -7.175 5.749 8.371 1.00 0.00 O ATOM 77 CB HIS A 7 -10.320 4.448 8.529 1.00 0.00 C ATOM 78 CG HIS A 7 -9.522 3.204 8.789 1.00 0.00 C ATOM 79 ND1 HIS A 7 -9.242 2.786 10.067 1.00 0.00 N ATOM 80 CD2 HIS A 7 -8.980 2.328 7.907 1.00 0.00 C ATOM 81 CE1 HIS A 7 -8.542 1.670 9.938 1.00 0.00 C ATOM 82 NE2 HIS A 7 -8.357 1.356 8.648 1.00 0.00 N ATOM 0 H HIS A 7 -11.207 6.690 7.906 1.00 0.00 H new ATOM 0 HA HIS A 7 -9.235 5.791 9.795 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -11.195 4.448 9.179 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -10.685 4.425 7.502 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -9.029 2.385 6.830 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -8.168 1.087 10.766 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -7.850 0.548 8.286 1.00 0.00 H new ATOM 90 N HIS A 8 -8.506 5.846 6.575 1.00 0.00 N ATOM 91 CA HIS A 8 -7.402 5.889 5.642 1.00 0.00 C ATOM 92 C HIS A 8 -7.097 7.324 5.244 1.00 0.00 C ATOM 93 O HIS A 8 -8.006 8.122 5.004 1.00 0.00 O ATOM 94 CB HIS A 8 -7.714 5.056 4.402 1.00 0.00 C ATOM 95 CG HIS A 8 -7.401 3.603 4.570 1.00 0.00 C ATOM 96 ND1 HIS A 8 -8.276 2.628 4.160 1.00 0.00 N ATOM 97 CD2 HIS A 8 -6.305 3.014 5.108 1.00 0.00 C ATOM 98 CE1 HIS A 8 -7.700 1.477 4.453 1.00 0.00 C ATOM 99 NE2 HIS A 8 -6.505 1.661 5.029 1.00 0.00 N ATOM 0 H HIS A 8 -9.429 5.878 6.143 1.00 0.00 H new ATOM 0 HA HIS A 8 -6.525 5.468 6.133 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -8.770 5.167 4.155 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -7.146 5.447 3.558 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -5.441 3.515 5.519 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -8.137 0.510 4.254 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -5.866 0.933 5.348 1.00 0.00 H new ATOM 107 N MET A 9 -5.816 7.648 5.209 1.00 0.00 N ATOM 108 CA MET A 9 -5.366 8.985 4.848 1.00 0.00 C ATOM 109 C MET A 9 -5.672 9.283 3.384 1.00 0.00 C ATOM 110 O MET A 9 -5.607 8.392 2.534 1.00 0.00 O ATOM 111 CB MET A 9 -3.867 9.130 5.112 1.00 0.00 C ATOM 112 CG MET A 9 -3.545 9.869 6.400 1.00 0.00 C ATOM 113 SD MET A 9 -1.875 9.538 6.992 1.00 0.00 S ATOM 114 CE MET A 9 -1.480 11.106 7.763 1.00 0.00 C ATOM 0 H MET A 9 -5.061 6.998 5.428 1.00 0.00 H new ATOM 0 HA MET A 9 -5.905 9.704 5.465 1.00 0.00 H new ATOM 0 HB2 MET A 9 -3.416 8.139 5.149 1.00 0.00 H new ATOM 0 HB3 MET A 9 -3.409 9.658 4.276 1.00 0.00 H new ATOM 0 HG2 MET A 9 -3.663 10.940 6.239 1.00 0.00 H new ATOM 0 HG3 MET A 9 -4.262 9.581 7.168 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.862 11.698 7.088 1.00 0.00 H new ATOM 0 HE2 MET A 9 -2.401 11.647 7.980 1.00 0.00 H new ATOM 0 HE3 MET A 9 -0.937 10.928 8.691 1.00 0.00 H new ATOM 124 N GLU A 10 -5.996 10.538 3.096 1.00 0.00 N ATOM 125 CA GLU A 10 -6.316 10.964 1.737 1.00 0.00 C ATOM 126 C GLU A 10 -5.044 11.162 0.929 1.00 0.00 C ATOM 127 O GLU A 10 -5.080 11.274 -0.296 1.00 0.00 O ATOM 128 CB GLU A 10 -7.133 12.254 1.755 1.00 0.00 C ATOM 129 CG GLU A 10 -8.330 12.201 2.687 1.00 0.00 C ATOM 130 CD GLU A 10 -8.394 13.401 3.600 1.00 0.00 C ATOM 131 OE1 GLU A 10 -8.828 14.477 3.147 1.00 0.00 O ATOM 132 OE2 GLU A 10 -7.984 13.287 4.772 1.00 0.00 O ATOM 0 H GLU A 10 -6.044 11.284 3.790 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.912 10.182 1.267 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.487 13.080 2.053 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.479 12.469 0.744 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.245 12.146 2.098 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.282 11.292 3.287 1.00 0.00 H new ATOM 139 N PHE A 11 -3.919 11.110 1.617 1.00 0.00 N ATOM 140 CA PHE A 11 -2.619 11.154 0.973 1.00 0.00 C ATOM 141 C PHE A 11 -1.725 10.095 1.590 1.00 0.00 C ATOM 142 O PHE A 11 -1.864 9.767 2.766 1.00 0.00 O ATOM 143 CB PHE A 11 -1.969 12.539 1.109 1.00 0.00 C ATOM 144 CG PHE A 11 -1.751 12.985 2.531 1.00 0.00 C ATOM 145 CD1 PHE A 11 -2.790 13.517 3.277 1.00 0.00 C ATOM 146 CD2 PHE A 11 -0.499 12.874 3.117 1.00 0.00 C ATOM 147 CE1 PHE A 11 -2.585 13.929 4.579 1.00 0.00 C ATOM 148 CE2 PHE A 11 -0.291 13.285 4.419 1.00 0.00 C ATOM 149 CZ PHE A 11 -1.335 13.814 5.151 1.00 0.00 C ATOM 0 H PHE A 11 -3.880 11.036 2.634 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.751 10.958 -0.091 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.009 12.529 0.593 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.596 13.273 0.603 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -3.771 13.611 2.835 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.322 12.462 2.549 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -3.404 14.342 5.150 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.688 13.193 4.864 1.00 0.00 H new ATOM 0 HZ PHE A 11 -1.174 14.137 6.169 1.00 0.00 H new ATOM 159 N CYS A 12 -0.806 9.567 0.806 1.00 0.00 N ATOM 160 CA CYS A 12 0.131 8.590 1.319 1.00 0.00 C ATOM 161 C CYS A 12 1.155 9.301 2.196 1.00 0.00 C ATOM 162 O CYS A 12 1.650 10.360 1.830 1.00 0.00 O ATOM 163 CB CYS A 12 0.806 7.843 0.167 1.00 0.00 C ATOM 164 SG CYS A 12 2.588 7.707 0.331 1.00 0.00 S ATOM 0 H CYS A 12 -0.689 9.796 -0.181 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.396 7.850 1.921 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.380 6.842 0.098 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.575 8.353 -0.768 1.00 0.00 H new ATOM 170 N ARG A 13 1.332 8.805 3.415 1.00 0.00 N ATOM 171 CA ARG A 13 2.135 9.497 4.430 1.00 0.00 C ATOM 172 C ARG A 13 3.570 9.774 3.971 1.00 0.00 C ATOM 173 O ARG A 13 4.206 10.714 4.449 1.00 0.00 O ATOM 174 CB ARG A 13 2.169 8.686 5.728 1.00 0.00 C ATOM 175 CG ARG A 13 0.946 7.815 5.947 1.00 0.00 C ATOM 176 CD ARG A 13 0.940 7.218 7.345 1.00 0.00 C ATOM 177 NE ARG A 13 1.918 6.140 7.480 1.00 0.00 N ATOM 178 CZ ARG A 13 1.982 5.320 8.526 1.00 0.00 C ATOM 179 NH1 ARG A 13 1.154 5.476 9.551 1.00 0.00 N ATOM 180 NH2 ARG A 13 2.877 4.341 8.547 1.00 0.00 N ATOM 0 H ARG A 13 0.930 7.922 3.731 1.00 0.00 H new ATOM 0 HA ARG A 13 1.652 10.459 4.598 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.057 8.053 5.725 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.269 9.372 6.570 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.043 8.407 5.798 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.929 7.015 5.207 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.157 7.999 8.074 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.055 6.836 7.573 1.00 0.00 H new ATOM 0 HE ARG A 13 2.593 6.008 6.726 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.464 6.227 9.540 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.207 4.845 10.350 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.516 4.217 7.762 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.926 3.712 9.349 1.00 0.00 H new ATOM 194 N VAL A 14 4.106 8.906 3.125 1.00 0.00 N ATOM 195 CA VAL A 14 5.498 9.013 2.706 1.00 0.00 C ATOM 196 C VAL A 14 5.674 10.067 1.623 1.00 0.00 C ATOM 197 O VAL A 14 6.461 11.002 1.771 1.00 0.00 O ATOM 198 CB VAL A 14 6.033 7.668 2.182 1.00 0.00 C ATOM 199 CG1 VAL A 14 7.547 7.602 2.303 1.00 0.00 C ATOM 200 CG2 VAL A 14 5.385 6.512 2.923 1.00 0.00 C ATOM 0 H VAL A 14 3.600 8.121 2.715 1.00 0.00 H new ATOM 0 HA VAL A 14 6.066 9.307 3.589 1.00 0.00 H new ATOM 0 HB VAL A 14 5.775 7.588 1.126 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.901 6.642 1.926 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.994 8.407 1.720 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.833 7.709 3.349 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.775 5.569 2.539 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.608 6.591 3.987 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.306 6.545 2.775 1.00 0.00 H new ATOM 210 N CYS A 15 4.947 9.906 0.529 1.00 0.00 N ATOM 211 CA CYS A 15 5.058 10.817 -0.599 1.00 0.00 C ATOM 212 C CYS A 15 4.281 12.106 -0.355 1.00 0.00 C ATOM 213 O CYS A 15 4.461 13.081 -1.080 1.00 0.00 O ATOM 214 CB CYS A 15 4.532 10.151 -1.873 1.00 0.00 C ATOM 215 SG CYS A 15 5.167 8.472 -2.194 1.00 0.00 S ATOM 0 H CYS A 15 4.273 9.152 0.398 1.00 0.00 H new ATOM 0 HA CYS A 15 6.113 11.062 -0.716 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.444 10.106 -1.817 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.781 10.785 -2.724 1.00 0.00 H new ATOM 220 N LYS A 16 3.274 12.019 0.515 1.00 0.00 N ATOM 221 CA LYS A 16 2.306 13.100 0.713 1.00 0.00 C ATOM 222 C LYS A 16 1.427 13.231 -0.523 1.00 0.00 C ATOM 223 O LYS A 16 0.587 14.123 -0.621 1.00 0.00 O ATOM 224 CB LYS A 16 2.996 14.426 1.042 1.00 0.00 C ATOM 225 CG LYS A 16 3.326 14.577 2.517 1.00 0.00 C ATOM 226 CD LYS A 16 4.560 15.432 2.731 1.00 0.00 C ATOM 227 CE LYS A 16 4.201 16.775 3.341 1.00 0.00 C ATOM 228 NZ LYS A 16 3.965 17.809 2.302 1.00 0.00 N ATOM 0 H LYS A 16 3.106 11.201 1.100 1.00 0.00 H new ATOM 0 HA LYS A 16 1.681 12.849 1.570 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.915 14.505 0.461 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.352 15.250 0.734 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.478 15.025 3.036 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.485 13.592 2.957 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.259 14.909 3.384 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.068 15.587 1.779 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.307 16.667 3.956 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.005 17.100 4.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.723 18.711 2.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.826 17.930 1.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.181 17.511 1.687 1.00 0.00 H new ATOM 242 N ASP A 17 1.585 12.275 -1.427 1.00 0.00 N ATOM 243 CA ASP A 17 0.785 12.206 -2.633 1.00 0.00 C ATOM 244 C ASP A 17 -0.392 11.269 -2.414 1.00 0.00 C ATOM 245 O ASP A 17 -0.228 10.171 -1.873 1.00 0.00 O ATOM 246 CB ASP A 17 1.639 11.723 -3.809 1.00 0.00 C ATOM 247 CG ASP A 17 0.830 11.482 -5.068 1.00 0.00 C ATOM 248 OD1 ASP A 17 0.212 10.404 -5.189 1.00 0.00 O ATOM 249 OD2 ASP A 17 0.806 12.370 -5.946 1.00 0.00 O ATOM 0 H ASP A 17 2.273 11.527 -1.341 1.00 0.00 H new ATOM 0 HA ASP A 17 0.407 13.201 -2.868 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.413 12.462 -4.017 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.147 10.800 -3.528 1.00 0.00 H new ATOM 254 N GLY A 18 -1.580 11.734 -2.752 1.00 0.00 N ATOM 255 CA GLY A 18 -2.770 10.940 -2.548 1.00 0.00 C ATOM 256 C GLY A 18 -3.350 10.445 -3.852 1.00 0.00 C ATOM 257 O GLY A 18 -4.569 10.357 -4.005 1.00 0.00 O ATOM 0 H GLY A 18 -1.743 12.652 -3.166 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.533 10.088 -1.910 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.517 11.534 -2.021 1.00 0.00 H new ATOM 261 N GLY A 19 -2.480 10.183 -4.815 1.00 0.00 N ATOM 262 CA GLY A 19 -2.933 9.770 -6.122 1.00 0.00 C ATOM 263 C GLY A 19 -3.250 8.293 -6.197 1.00 0.00 C ATOM 264 O GLY A 19 -4.364 7.868 -5.880 1.00 0.00 O ATOM 0 H GLY A 19 -1.467 10.250 -4.712 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.822 10.341 -6.390 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.166 10.010 -6.859 1.00 0.00 H new ATOM 268 N GLU A 20 -2.269 7.516 -6.622 1.00 0.00 N ATOM 269 CA GLU A 20 -2.421 6.071 -6.758 1.00 0.00 C ATOM 270 C GLU A 20 -2.342 5.392 -5.390 1.00 0.00 C ATOM 271 O GLU A 20 -1.405 4.646 -5.111 1.00 0.00 O ATOM 272 CB GLU A 20 -1.316 5.537 -7.674 1.00 0.00 C ATOM 273 CG GLU A 20 -1.828 4.838 -8.923 1.00 0.00 C ATOM 274 CD GLU A 20 -2.882 3.794 -8.624 1.00 0.00 C ATOM 275 OE1 GLU A 20 -2.516 2.663 -8.240 1.00 0.00 O ATOM 276 OE2 GLU A 20 -4.084 4.097 -8.764 1.00 0.00 O ATOM 0 H GLU A 20 -1.346 7.864 -6.883 1.00 0.00 H new ATOM 0 HA GLU A 20 -3.397 5.851 -7.191 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.674 6.366 -7.972 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.696 4.841 -7.109 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -2.243 5.581 -9.605 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.991 4.365 -9.437 1.00 0.00 H new ATOM 283 N LEU A 21 -3.274 5.722 -4.514 1.00 0.00 N ATOM 284 CA LEU A 21 -3.194 5.283 -3.133 1.00 0.00 C ATOM 285 C LEU A 21 -3.583 3.828 -2.952 1.00 0.00 C ATOM 286 O LEU A 21 -4.746 3.443 -3.079 1.00 0.00 O ATOM 287 CB LEU A 21 -4.045 6.170 -2.229 1.00 0.00 C ATOM 288 CG LEU A 21 -3.289 7.342 -1.608 1.00 0.00 C ATOM 289 CD1 LEU A 21 -4.238 8.309 -0.941 1.00 0.00 C ATOM 290 CD2 LEU A 21 -2.279 6.840 -0.599 1.00 0.00 C ATOM 0 H LEU A 21 -4.092 6.290 -4.733 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.147 5.374 -2.844 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.884 6.559 -2.806 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.464 5.559 -1.430 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.768 7.866 -2.409 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.672 9.134 -0.507 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.939 8.699 -1.679 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.789 7.794 -0.154 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.747 7.686 -0.164 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.794 6.291 0.189 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.567 6.180 -1.094 1.00 0.00 H new ATOM 302 N LEU A 22 -2.591 3.067 -2.534 1.00 0.00 N ATOM 303 CA LEU A 22 -2.753 1.676 -2.170 1.00 0.00 C ATOM 304 C LEU A 22 -2.697 1.564 -0.650 1.00 0.00 C ATOM 305 O LEU A 22 -1.670 1.861 -0.040 1.00 0.00 O ATOM 306 CB LEU A 22 -1.639 0.856 -2.824 1.00 0.00 C ATOM 307 CG LEU A 22 -1.552 -0.606 -2.399 1.00 0.00 C ATOM 308 CD1 LEU A 22 -2.536 -1.449 -3.186 1.00 0.00 C ATOM 309 CD2 LEU A 22 -0.136 -1.125 -2.594 1.00 0.00 C ATOM 0 H LEU A 22 -1.634 3.405 -2.437 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.712 1.291 -2.517 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.774 0.893 -3.905 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.685 1.335 -2.605 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.809 -0.676 -1.342 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.459 -2.489 -2.869 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.549 -1.089 -3.006 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.308 -1.376 -4.249 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.086 -2.170 -2.287 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.141 -1.042 -3.645 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.554 -0.536 -1.990 1.00 0.00 H new ATOM 321 N CYS A 23 -3.851 1.369 -0.034 1.00 0.00 N ATOM 322 CA CYS A 23 -3.956 1.449 1.417 1.00 0.00 C ATOM 323 C CYS A 23 -3.879 0.074 2.075 1.00 0.00 C ATOM 324 O CYS A 23 -4.370 -0.916 1.530 1.00 0.00 O ATOM 325 CB CYS A 23 -5.263 2.138 1.806 1.00 0.00 C ATOM 326 SG CYS A 23 -6.093 2.989 0.439 1.00 0.00 S ATOM 0 H CYS A 23 -4.726 1.155 -0.512 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.108 2.033 1.776 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.943 1.394 2.221 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.058 2.860 2.597 1.00 0.00 H new ATOM 0 HG CYS A 23 -6.434 2.123 -0.468 1.00 0.00 H new ATOM 332 N CYS A 24 -3.307 0.046 3.276 1.00 0.00 N ATOM 333 CA CYS A 24 -3.205 -1.170 4.069 1.00 0.00 C ATOM 334 C CYS A 24 -4.577 -1.583 4.577 1.00 0.00 C ATOM 335 O CYS A 24 -5.374 -0.746 4.997 1.00 0.00 O ATOM 336 CB CYS A 24 -2.258 -0.929 5.245 1.00 0.00 C ATOM 337 SG CYS A 24 -2.009 -2.337 6.381 1.00 0.00 S ATOM 0 H CYS A 24 -2.902 0.868 3.725 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.811 -1.974 3.447 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.287 -0.633 4.848 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.637 -0.086 5.822 1.00 0.00 H new ATOM 342 N ASP A 25 -4.849 -2.871 4.541 1.00 0.00 N ATOM 343 CA ASP A 25 -6.122 -3.392 5.011 1.00 0.00 C ATOM 344 C ASP A 25 -6.039 -3.749 6.487 1.00 0.00 C ATOM 345 O ASP A 25 -7.020 -4.169 7.099 1.00 0.00 O ATOM 346 CB ASP A 25 -6.530 -4.620 4.197 1.00 0.00 C ATOM 347 CG ASP A 25 -8.026 -4.849 4.216 1.00 0.00 C ATOM 348 OD1 ASP A 25 -8.761 -4.069 3.572 1.00 0.00 O ATOM 349 OD2 ASP A 25 -8.477 -5.806 4.880 1.00 0.00 O ATOM 0 H ASP A 25 -4.205 -3.581 4.191 1.00 0.00 H new ATOM 0 HA ASP A 25 -6.878 -2.618 4.880 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.196 -4.498 3.167 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.025 -5.501 4.593 1.00 0.00 H new ATOM 354 N THR A 26 -4.861 -3.579 7.059 1.00 0.00 N ATOM 355 CA THR A 26 -4.641 -3.908 8.455 1.00 0.00 C ATOM 356 C THR A 26 -4.538 -2.650 9.308 1.00 0.00 C ATOM 357 O THR A 26 -5.371 -2.410 10.182 1.00 0.00 O ATOM 358 CB THR A 26 -3.362 -4.743 8.614 1.00 0.00 C ATOM 359 OG1 THR A 26 -2.847 -5.074 7.318 1.00 0.00 O ATOM 360 CG2 THR A 26 -3.636 -6.018 9.395 1.00 0.00 C ATOM 0 H THR A 26 -4.040 -3.214 6.577 1.00 0.00 H new ATOM 0 HA THR A 26 -5.497 -4.490 8.796 1.00 0.00 H new ATOM 0 HB THR A 26 -2.630 -4.154 9.167 1.00 0.00 H new ATOM 0 HG1 THR A 26 -2.318 -4.324 6.975 1.00 0.00 H new ATOM 0 HG21 THR A 26 -2.713 -6.590 9.493 1.00 0.00 H new ATOM 0 HG22 THR A 26 -4.012 -5.764 10.386 1.00 0.00 H new ATOM 0 HG23 THR A 26 -4.379 -6.615 8.867 1.00 0.00 H new ATOM 368 N CYS A 27 -3.545 -1.824 9.021 1.00 0.00 N ATOM 369 CA CYS A 27 -3.382 -0.571 9.735 1.00 0.00 C ATOM 370 C CYS A 27 -3.886 0.595 8.884 1.00 0.00 C ATOM 371 O CYS A 27 -4.015 0.466 7.666 1.00 0.00 O ATOM 372 CB CYS A 27 -1.918 -0.387 10.161 1.00 0.00 C ATOM 373 SG CYS A 27 -0.771 0.124 8.841 1.00 0.00 S ATOM 0 H CYS A 27 -2.843 -1.999 8.302 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.984 -0.593 10.643 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.881 0.356 10.957 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.561 -1.326 10.584 1.00 0.00 H new ATOM 378 N PRO A 28 -4.291 1.706 9.517 1.00 0.00 N ATOM 379 CA PRO A 28 -4.862 2.859 8.805 1.00 0.00 C ATOM 380 C PRO A 28 -3.803 3.687 8.078 1.00 0.00 C ATOM 381 O PRO A 28 -3.714 4.904 8.256 1.00 0.00 O ATOM 382 CB PRO A 28 -5.505 3.684 9.918 1.00 0.00 C ATOM 383 CG PRO A 28 -4.763 3.315 11.156 1.00 0.00 C ATOM 384 CD PRO A 28 -4.322 1.889 10.979 1.00 0.00 C ATOM 0 HA PRO A 28 -5.558 2.545 8.028 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.424 4.752 9.714 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -6.567 3.457 10.013 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -3.905 3.971 11.304 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.399 3.418 12.035 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -3.342 1.716 11.424 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -5.015 1.195 11.454 1.00 0.00 H new ATOM 392 N SER A 29 -2.997 3.028 7.267 1.00 0.00 N ATOM 393 CA SER A 29 -1.943 3.704 6.537 1.00 0.00 C ATOM 394 C SER A 29 -2.101 3.501 5.034 1.00 0.00 C ATOM 395 O SER A 29 -2.288 2.380 4.558 1.00 0.00 O ATOM 396 CB SER A 29 -0.577 3.202 7.002 1.00 0.00 C ATOM 397 OG SER A 29 -0.592 2.903 8.390 1.00 0.00 O ATOM 0 H SER A 29 -3.053 2.024 7.097 1.00 0.00 H new ATOM 0 HA SER A 29 -2.016 4.772 6.741 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.301 2.312 6.437 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.182 3.957 6.797 1.00 0.00 H new ATOM 0 HG SER A 29 -0.173 2.030 8.541 1.00 0.00 H new ATOM 403 N SER A 30 -2.058 4.595 4.296 1.00 0.00 N ATOM 404 CA SER A 30 -2.195 4.549 2.853 1.00 0.00 C ATOM 405 C SER A 30 -0.846 4.831 2.193 1.00 0.00 C ATOM 406 O SER A 30 -0.132 5.758 2.588 1.00 0.00 O ATOM 407 CB SER A 30 -3.245 5.564 2.400 1.00 0.00 C ATOM 408 OG SER A 30 -3.885 6.163 3.516 1.00 0.00 O ATOM 0 H SER A 30 -1.928 5.533 4.676 1.00 0.00 H new ATOM 0 HA SER A 30 -2.523 3.554 2.551 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.773 6.334 1.790 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.987 5.070 1.772 1.00 0.00 H new ATOM 0 HG SER A 30 -4.454 6.900 3.210 1.00 0.00 H new ATOM 414 N TYR A 31 -0.465 3.982 1.251 1.00 0.00 N ATOM 415 CA TYR A 31 0.829 4.090 0.592 1.00 0.00 C ATOM 416 C TYR A 31 0.659 4.107 -0.927 1.00 0.00 C ATOM 417 O TYR A 31 -0.449 4.239 -1.438 1.00 0.00 O ATOM 418 CB TYR A 31 1.717 2.899 0.976 1.00 0.00 C ATOM 419 CG TYR A 31 2.127 2.854 2.429 1.00 0.00 C ATOM 420 CD1 TYR A 31 3.226 3.567 2.877 1.00 0.00 C ATOM 421 CD2 TYR A 31 1.433 2.071 3.342 1.00 0.00 C ATOM 422 CE1 TYR A 31 3.624 3.508 4.197 1.00 0.00 C ATOM 423 CE2 TYR A 31 1.827 2.001 4.663 1.00 0.00 C ATOM 424 CZ TYR A 31 2.923 2.722 5.084 1.00 0.00 C ATOM 425 OH TYR A 31 3.325 2.650 6.397 1.00 0.00 O ATOM 0 H TYR A 31 -1.038 3.204 0.923 1.00 0.00 H new ATOM 0 HA TYR A 31 1.296 5.021 0.915 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.188 1.977 0.734 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.616 2.921 0.360 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.781 4.180 2.182 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.572 1.508 3.013 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.480 4.075 4.532 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.280 1.385 5.362 1.00 0.00 H new ATOM 0 HH TYR A 31 2.724 2.054 6.891 1.00 0.00 H new ATOM 435 N HIS A 32 1.745 3.821 -1.620 1.00 0.00 N ATOM 436 CA HIS A 32 1.724 3.562 -3.051 1.00 0.00 C ATOM 437 C HIS A 32 2.330 2.182 -3.258 1.00 0.00 C ATOM 438 O HIS A 32 2.028 1.261 -2.503 1.00 0.00 O ATOM 439 CB HIS A 32 2.516 4.622 -3.835 1.00 0.00 C ATOM 440 CG HIS A 32 1.811 5.933 -3.954 1.00 0.00 C ATOM 441 ND1 HIS A 32 2.072 6.979 -3.104 1.00 0.00 N ATOM 442 CD2 HIS A 32 0.824 6.294 -4.800 1.00 0.00 C ATOM 443 CE1 HIS A 32 1.229 7.941 -3.446 1.00 0.00 C ATOM 444 NE2 HIS A 32 0.455 7.572 -4.473 1.00 0.00 N ATOM 0 H HIS A 32 2.675 3.761 -1.204 1.00 0.00 H new ATOM 0 HA HIS A 32 0.701 3.606 -3.424 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.477 4.780 -3.346 1.00 0.00 H new ATOM 0 HB3 HIS A 32 2.726 4.240 -4.834 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.403 5.688 -5.589 1.00 0.00 H new ATOM 0 HE1 HIS A 32 1.173 8.903 -2.957 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -0.268 8.132 -4.924 1.00 0.00 H new ATOM 452 N ILE A 33 3.282 2.064 -4.167 1.00 0.00 N ATOM 453 CA ILE A 33 3.976 0.799 -4.352 1.00 0.00 C ATOM 454 C ILE A 33 5.489 0.974 -4.239 1.00 0.00 C ATOM 455 O ILE A 33 6.255 0.103 -4.653 1.00 0.00 O ATOM 456 CB ILE A 33 3.623 0.156 -5.712 1.00 0.00 C ATOM 457 CG1 ILE A 33 3.950 1.116 -6.861 1.00 0.00 C ATOM 458 CG2 ILE A 33 2.155 -0.241 -5.741 1.00 0.00 C ATOM 459 CD1 ILE A 33 3.746 0.519 -8.238 1.00 0.00 C ATOM 0 H ILE A 33 3.590 2.817 -4.782 1.00 0.00 H new ATOM 0 HA ILE A 33 3.642 0.133 -3.556 1.00 0.00 H new ATOM 0 HB ILE A 33 4.225 -0.743 -5.840 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.328 2.006 -6.766 1.00 0.00 H new ATOM 0 HG13 ILE A 33 4.986 1.440 -6.766 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.919 -0.693 -6.705 1.00 0.00 H new ATOM 0 HG22 ILE A 33 1.956 -0.959 -4.945 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.536 0.644 -5.594 1.00 0.00 H new ATOM 0 HD11 ILE A 33 3.998 1.260 -8.997 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.388 -0.354 -8.355 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.704 0.221 -8.355 1.00 0.00 H new ATOM 470 N HIS A 34 5.923 2.105 -3.685 1.00 0.00 N ATOM 471 CA HIS A 34 7.354 2.390 -3.570 1.00 0.00 C ATOM 472 C HIS A 34 7.685 3.125 -2.262 1.00 0.00 C ATOM 473 O HIS A 34 8.838 3.487 -2.017 1.00 0.00 O ATOM 474 CB HIS A 34 7.822 3.214 -4.788 1.00 0.00 C ATOM 475 CG HIS A 34 7.687 4.703 -4.623 1.00 0.00 C ATOM 476 ND1 HIS A 34 8.782 5.527 -4.686 1.00 0.00 N ATOM 477 CD2 HIS A 34 6.586 5.447 -4.350 1.00 0.00 C ATOM 478 CE1 HIS A 34 8.330 6.746 -4.443 1.00 0.00 C ATOM 479 NE2 HIS A 34 7.005 6.749 -4.230 1.00 0.00 N ATOM 0 H HIS A 34 5.313 2.832 -3.312 1.00 0.00 H new ATOM 0 HA HIS A 34 7.888 1.440 -3.551 1.00 0.00 H new ATOM 0 HB2 HIS A 34 8.866 2.977 -4.991 1.00 0.00 H new ATOM 0 HB3 HIS A 34 7.249 2.905 -5.662 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.574 5.085 -4.247 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.950 7.630 -4.419 1.00 0.00 H new ATOM 0 HE2 HIS A 34 6.423 7.560 -4.020 1.00 0.00 H new ATOM 487 N CYS A 35 6.656 3.441 -1.489 1.00 0.00 N ATOM 488 CA CYS A 35 6.811 4.266 -0.298 1.00 0.00 C ATOM 489 C CYS A 35 7.357 3.436 0.863 1.00 0.00 C ATOM 490 O CYS A 35 7.818 3.967 1.876 1.00 0.00 O ATOM 491 CB CYS A 35 5.440 4.821 0.045 1.00 0.00 C ATOM 492 SG CYS A 35 4.368 4.890 -1.417 1.00 0.00 S ATOM 0 H CYS A 35 5.699 3.137 -1.666 1.00 0.00 H new ATOM 0 HA CYS A 35 7.519 5.074 -0.481 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.975 4.199 0.810 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.546 5.820 0.468 1.00 0.00 H new ATOM 497 N LEU A 36 7.292 2.128 0.691 1.00 0.00 N ATOM 498 CA LEU A 36 7.772 1.184 1.685 1.00 0.00 C ATOM 499 C LEU A 36 9.231 0.835 1.415 1.00 0.00 C ATOM 500 O LEU A 36 9.878 1.460 0.575 1.00 0.00 O ATOM 501 CB LEU A 36 6.910 -0.085 1.654 1.00 0.00 C ATOM 502 CG LEU A 36 5.795 -0.093 0.604 1.00 0.00 C ATOM 503 CD1 LEU A 36 5.711 -1.451 -0.076 1.00 0.00 C ATOM 504 CD2 LEU A 36 4.462 0.266 1.240 1.00 0.00 C ATOM 0 H LEU A 36 6.904 1.689 -0.144 1.00 0.00 H new ATOM 0 HA LEU A 36 7.699 1.639 2.673 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.560 -0.942 1.476 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.461 -0.224 2.638 1.00 0.00 H new ATOM 0 HG LEU A 36 6.030 0.656 -0.152 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.913 -1.437 -0.819 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.659 -1.672 -0.566 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.500 -2.218 0.669 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.681 0.255 0.479 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.222 -0.460 2.016 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.525 1.261 1.681 1.00 0.00 H new ATOM 516 N ASN A 37 9.729 -0.201 2.075 1.00 0.00 N ATOM 517 CA ASN A 37 11.102 -0.647 1.853 1.00 0.00 C ATOM 518 C ASN A 37 11.203 -1.454 0.556 1.00 0.00 C ATOM 519 O ASN A 37 11.947 -1.066 -0.347 1.00 0.00 O ATOM 520 CB ASN A 37 11.622 -1.463 3.043 1.00 0.00 C ATOM 521 CG ASN A 37 13.137 -1.588 3.054 1.00 0.00 C ATOM 522 OD1 ASN A 37 13.763 -1.895 2.039 1.00 0.00 O ATOM 523 ND2 ASN A 37 13.736 -1.357 4.210 1.00 0.00 N ATOM 0 H ASN A 37 9.210 -0.746 2.763 1.00 0.00 H new ATOM 0 HA ASN A 37 11.730 0.239 1.758 1.00 0.00 H new ATOM 0 HB2 ASN A 37 11.294 -0.994 3.971 1.00 0.00 H new ATOM 0 HB3 ASN A 37 11.180 -2.459 3.016 1.00 0.00 H new ATOM 0 HD21 ASN A 37 14.751 -1.431 4.282 1.00 0.00 H new ATOM 0 HD22 ASN A 37 13.183 -1.105 5.029 1.00 0.00 H new ATOM 530 N PRO A 38 10.432 -2.553 0.406 1.00 0.00 N ATOM 531 CA PRO A 38 10.427 -3.334 -0.824 1.00 0.00 C ATOM 532 C PRO A 38 9.424 -2.790 -1.848 1.00 0.00 C ATOM 533 O PRO A 38 8.215 -2.824 -1.626 1.00 0.00 O ATOM 534 CB PRO A 38 10.011 -4.718 -0.334 1.00 0.00 C ATOM 535 CG PRO A 38 9.116 -4.463 0.834 1.00 0.00 C ATOM 536 CD PRO A 38 9.492 -3.115 1.397 1.00 0.00 C ATOM 0 HA PRO A 38 11.387 -3.317 -1.341 1.00 0.00 H new ATOM 0 HB2 PRO A 38 9.492 -5.273 -1.115 1.00 0.00 H new ATOM 0 HB3 PRO A 38 10.878 -5.311 -0.044 1.00 0.00 H new ATOM 0 HG2 PRO A 38 8.070 -4.474 0.527 1.00 0.00 H new ATOM 0 HG3 PRO A 38 9.235 -5.242 1.587 1.00 0.00 H new ATOM 0 HD2 PRO A 38 8.616 -2.478 1.520 1.00 0.00 H new ATOM 0 HD3 PRO A 38 9.958 -3.210 2.378 1.00 0.00 H new ATOM 544 N PRO A 39 9.912 -2.243 -2.968 1.00 0.00 N ATOM 545 CA PRO A 39 9.050 -1.675 -4.004 1.00 0.00 C ATOM 546 C PRO A 39 8.317 -2.755 -4.791 1.00 0.00 C ATOM 547 O PRO A 39 8.913 -3.752 -5.210 1.00 0.00 O ATOM 548 CB PRO A 39 10.023 -0.914 -4.903 1.00 0.00 C ATOM 549 CG PRO A 39 11.332 -1.598 -4.716 1.00 0.00 C ATOM 550 CD PRO A 39 11.340 -2.111 -3.300 1.00 0.00 C ATOM 0 HA PRO A 39 8.265 -1.044 -3.587 1.00 0.00 H new ATOM 0 HB2 PRO A 39 9.706 -0.946 -5.945 1.00 0.00 H new ATOM 0 HB3 PRO A 39 10.082 0.137 -4.620 1.00 0.00 H new ATOM 0 HG2 PRO A 39 11.449 -2.416 -5.427 1.00 0.00 H new ATOM 0 HG3 PRO A 39 12.159 -0.908 -4.885 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.859 -3.067 -3.223 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.845 -1.419 -2.626 1.00 0.00 H new ATOM 558 N LEU A 40 7.018 -2.571 -4.960 1.00 0.00 N ATOM 559 CA LEU A 40 6.195 -3.529 -5.683 1.00 0.00 C ATOM 560 C LEU A 40 5.999 -3.065 -7.118 1.00 0.00 C ATOM 561 O LEU A 40 5.491 -1.973 -7.357 1.00 0.00 O ATOM 562 CB LEU A 40 4.834 -3.704 -4.996 1.00 0.00 C ATOM 563 CG LEU A 40 4.805 -3.371 -3.501 1.00 0.00 C ATOM 564 CD1 LEU A 40 3.432 -2.852 -3.098 1.00 0.00 C ATOM 565 CD2 LEU A 40 5.185 -4.592 -2.675 1.00 0.00 C ATOM 0 H LEU A 40 6.508 -1.763 -4.604 1.00 0.00 H new ATOM 0 HA LEU A 40 6.706 -4.492 -5.684 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.105 -3.074 -5.506 1.00 0.00 H new ATOM 0 HB3 LEU A 40 4.510 -4.736 -5.127 1.00 0.00 H new ATOM 0 HG LEU A 40 5.537 -2.587 -3.306 1.00 0.00 H new ATOM 0 HD11 LEU A 40 3.429 -2.620 -2.033 1.00 0.00 H new ATOM 0 HD12 LEU A 40 3.203 -1.951 -3.666 1.00 0.00 H new ATOM 0 HD13 LEU A 40 2.680 -3.613 -3.306 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.159 -4.337 -1.616 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.479 -5.398 -2.872 1.00 0.00 H new ATOM 0 HD23 LEU A 40 6.190 -4.916 -2.946 1.00 0.00 H new ATOM 577 N PRO A 41 6.489 -3.844 -8.093 1.00 0.00 N ATOM 578 CA PRO A 41 6.427 -3.465 -9.509 1.00 0.00 C ATOM 579 C PRO A 41 5.018 -3.584 -10.084 1.00 0.00 C ATOM 580 O PRO A 41 4.701 -2.995 -11.119 1.00 0.00 O ATOM 581 CB PRO A 41 7.373 -4.458 -10.184 1.00 0.00 C ATOM 582 CG PRO A 41 7.399 -5.641 -9.279 1.00 0.00 C ATOM 583 CD PRO A 41 7.222 -5.107 -7.885 1.00 0.00 C ATOM 0 HA PRO A 41 6.704 -2.422 -9.664 1.00 0.00 H new ATOM 0 HB2 PRO A 41 7.017 -4.729 -11.178 1.00 0.00 H new ATOM 0 HB3 PRO A 41 8.369 -4.033 -10.307 1.00 0.00 H new ATOM 0 HG2 PRO A 41 6.603 -6.342 -9.531 1.00 0.00 H new ATOM 0 HG3 PRO A 41 8.341 -6.182 -9.372 1.00 0.00 H new ATOM 0 HD2 PRO A 41 6.660 -5.799 -7.258 1.00 0.00 H new ATOM 0 HD3 PRO A 41 8.181 -4.939 -7.394 1.00 0.00 H new ATOM 591 N GLU A 42 4.161 -4.295 -9.368 1.00 0.00 N ATOM 592 CA GLU A 42 2.763 -4.432 -9.745 1.00 0.00 C ATOM 593 C GLU A 42 1.886 -4.076 -8.556 1.00 0.00 C ATOM 594 O GLU A 42 2.188 -4.461 -7.424 1.00 0.00 O ATOM 595 CB GLU A 42 2.470 -5.861 -10.202 1.00 0.00 C ATOM 596 CG GLU A 42 2.292 -6.001 -11.705 1.00 0.00 C ATOM 597 CD GLU A 42 1.034 -5.329 -12.212 1.00 0.00 C ATOM 598 OE1 GLU A 42 -0.074 -5.833 -11.926 1.00 0.00 O ATOM 599 OE2 GLU A 42 1.147 -4.291 -12.898 1.00 0.00 O ATOM 0 H GLU A 42 4.413 -4.791 -8.513 1.00 0.00 H new ATOM 0 HA GLU A 42 2.548 -3.756 -10.573 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.285 -6.510 -9.880 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.567 -6.213 -9.704 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.157 -5.571 -12.210 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.264 -7.059 -11.966 1.00 0.00 H new ATOM 606 N ILE A 43 0.821 -3.328 -8.797 1.00 0.00 N ATOM 607 CA ILE A 43 -0.071 -2.938 -7.718 1.00 0.00 C ATOM 608 C ILE A 43 -1.098 -4.040 -7.461 1.00 0.00 C ATOM 609 O ILE A 43 -1.601 -4.669 -8.397 1.00 0.00 O ATOM 610 CB ILE A 43 -0.779 -1.581 -7.991 1.00 0.00 C ATOM 611 CG1 ILE A 43 -2.010 -1.753 -8.882 1.00 0.00 C ATOM 612 CG2 ILE A 43 0.187 -0.593 -8.622 1.00 0.00 C ATOM 613 CD1 ILE A 43 -3.233 -1.030 -8.361 1.00 0.00 C ATOM 0 H ILE A 43 0.555 -2.982 -9.719 1.00 0.00 H new ATOM 0 HA ILE A 43 0.540 -2.799 -6.826 1.00 0.00 H new ATOM 0 HB ILE A 43 -1.114 -1.190 -7.030 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -1.779 -1.387 -9.883 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -2.237 -2.815 -8.975 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -0.326 0.351 -8.806 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.027 -0.424 -7.948 1.00 0.00 H new ATOM 0 HG23 ILE A 43 0.555 -0.996 -9.566 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -4.069 -1.194 -9.040 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -3.488 -1.412 -7.373 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -3.024 0.038 -8.294 1.00 0.00 H new ATOM 624 N PRO A 44 -1.314 -4.384 -6.184 1.00 0.00 N ATOM 625 CA PRO A 44 -2.217 -5.475 -5.790 1.00 0.00 C ATOM 626 C PRO A 44 -3.670 -5.187 -6.166 1.00 0.00 C ATOM 627 O PRO A 44 -3.982 -4.126 -6.713 1.00 0.00 O ATOM 628 CB PRO A 44 -2.060 -5.542 -4.266 1.00 0.00 C ATOM 629 CG PRO A 44 -0.754 -4.880 -3.988 1.00 0.00 C ATOM 630 CD PRO A 44 -0.609 -3.814 -5.029 1.00 0.00 C ATOM 0 HA PRO A 44 -1.970 -6.409 -6.295 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -2.879 -5.029 -3.761 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -2.064 -6.573 -3.913 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -0.738 -4.453 -2.985 1.00 0.00 H new ATOM 0 HG3 PRO A 44 0.067 -5.595 -4.043 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -1.055 -2.873 -4.708 1.00 0.00 H new ATOM 0 HD3 PRO A 44 0.438 -3.610 -5.255 1.00 0.00 H new ATOM 638 N ASN A 45 -4.561 -6.119 -5.852 1.00 0.00 N ATOM 639 CA ASN A 45 -5.980 -5.966 -6.174 1.00 0.00 C ATOM 640 C ASN A 45 -6.688 -5.088 -5.142 1.00 0.00 C ATOM 641 O ASN A 45 -7.677 -5.500 -4.532 1.00 0.00 O ATOM 642 CB ASN A 45 -6.662 -7.336 -6.252 1.00 0.00 C ATOM 643 CG ASN A 45 -7.977 -7.284 -7.008 1.00 0.00 C ATOM 644 OD1 ASN A 45 -8.036 -6.798 -8.137 1.00 0.00 O ATOM 645 ND2 ASN A 45 -9.040 -7.783 -6.396 1.00 0.00 N ATOM 0 H ASN A 45 -4.329 -6.990 -5.375 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.051 -5.478 -7.146 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -5.993 -8.045 -6.740 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.840 -7.708 -5.243 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.948 -7.773 -6.861 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.951 -8.178 -5.460 1.00 0.00 H new ATOM 652 N GLY A 46 -6.175 -3.877 -4.952 1.00 0.00 N ATOM 653 CA GLY A 46 -6.768 -2.950 -4.004 1.00 0.00 C ATOM 654 C GLY A 46 -6.474 -3.315 -2.560 1.00 0.00 C ATOM 655 O GLY A 46 -5.808 -2.563 -1.845 1.00 0.00 O ATOM 0 H GLY A 46 -5.354 -3.519 -5.440 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -6.394 -1.946 -4.203 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -7.847 -2.924 -4.155 1.00 0.00 H new ATOM 659 N GLU A 47 -6.955 -4.476 -2.142 1.00 0.00 N ATOM 660 CA GLU A 47 -6.743 -4.965 -0.790 1.00 0.00 C ATOM 661 C GLU A 47 -5.311 -5.460 -0.621 1.00 0.00 C ATOM 662 O GLU A 47 -4.882 -6.408 -1.285 1.00 0.00 O ATOM 663 CB GLU A 47 -7.735 -6.085 -0.479 1.00 0.00 C ATOM 664 CG GLU A 47 -7.618 -6.639 0.930 1.00 0.00 C ATOM 665 CD GLU A 47 -7.805 -8.139 0.971 1.00 0.00 C ATOM 666 OE1 GLU A 47 -8.966 -8.598 0.916 1.00 0.00 O ATOM 667 OE2 GLU A 47 -6.792 -8.868 1.053 1.00 0.00 O ATOM 0 H GLU A 47 -7.502 -5.104 -2.730 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.907 -4.146 -0.090 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -8.748 -5.711 -0.629 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -7.586 -6.897 -1.191 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.640 -6.385 1.338 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -8.363 -6.164 1.568 1.00 0.00 H new ATOM 674 N TRP A 48 -4.559 -4.769 0.217 1.00 0.00 N ATOM 675 CA TRP A 48 -3.157 -5.075 0.426 1.00 0.00 C ATOM 676 C TRP A 48 -2.738 -4.621 1.823 1.00 0.00 C ATOM 677 O TRP A 48 -3.348 -3.716 2.387 1.00 0.00 O ATOM 678 CB TRP A 48 -2.332 -4.384 -0.672 1.00 0.00 C ATOM 679 CG TRP A 48 -0.898 -4.121 -0.324 1.00 0.00 C ATOM 680 CD1 TRP A 48 0.174 -4.919 -0.600 1.00 0.00 C ATOM 681 CD2 TRP A 48 -0.380 -2.970 0.351 1.00 0.00 C ATOM 682 NE1 TRP A 48 1.328 -4.331 -0.142 1.00 0.00 N ATOM 683 CE2 TRP A 48 1.012 -3.135 0.447 1.00 0.00 C ATOM 684 CE3 TRP A 48 -0.964 -1.816 0.880 1.00 0.00 C ATOM 685 CZ2 TRP A 48 1.831 -2.189 1.056 1.00 0.00 C ATOM 686 CZ3 TRP A 48 -0.152 -0.879 1.484 1.00 0.00 C ATOM 687 CH2 TRP A 48 1.232 -1.068 1.566 1.00 0.00 C ATOM 0 H TRP A 48 -4.902 -3.983 0.769 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.982 -6.149 0.363 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -2.364 -5.001 -1.570 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.809 -3.436 -0.920 1.00 0.00 H new ATOM 0 HD1 TRP A 48 0.123 -5.873 -1.104 1.00 0.00 H new ATOM 0 HE1 TRP A 48 2.267 -4.721 -0.227 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -2.031 -1.661 0.817 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 2.899 -2.333 1.124 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -0.592 0.015 1.901 1.00 0.00 H new ATOM 0 HH2 TRP A 48 1.841 -0.314 2.042 1.00 0.00 H new ATOM 698 N LEU A 49 -1.743 -5.285 2.394 1.00 0.00 N ATOM 699 CA LEU A 49 -1.255 -4.951 3.729 1.00 0.00 C ATOM 700 C LEU A 49 0.244 -4.675 3.690 1.00 0.00 C ATOM 701 O LEU A 49 0.950 -5.210 2.832 1.00 0.00 O ATOM 702 CB LEU A 49 -1.545 -6.093 4.713 1.00 0.00 C ATOM 703 CG LEU A 49 -2.492 -7.180 4.201 1.00 0.00 C ATOM 704 CD1 LEU A 49 -1.895 -8.555 4.436 1.00 0.00 C ATOM 705 CD2 LEU A 49 -3.852 -7.065 4.875 1.00 0.00 C ATOM 0 H LEU A 49 -1.254 -6.063 1.952 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.776 -4.055 4.067 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.600 -6.560 4.989 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -1.968 -5.667 5.623 1.00 0.00 H new ATOM 0 HG LEU A 49 -2.629 -7.042 3.129 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -2.581 -9.317 4.066 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -0.945 -8.634 3.907 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -1.730 -8.702 5.503 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -4.512 -7.846 4.498 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.735 -7.178 5.953 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -4.285 -6.088 4.657 1.00 0.00 H new ATOM 717 N CYS A 50 0.716 -3.836 4.616 1.00 0.00 N ATOM 718 CA CYS A 50 2.133 -3.474 4.700 1.00 0.00 C ATOM 719 C CYS A 50 3.039 -4.703 4.650 1.00 0.00 C ATOM 720 O CYS A 50 2.647 -5.794 5.073 1.00 0.00 O ATOM 721 CB CYS A 50 2.416 -2.727 6.005 1.00 0.00 C ATOM 722 SG CYS A 50 1.455 -1.207 6.231 1.00 0.00 S ATOM 0 H CYS A 50 0.131 -3.391 5.324 1.00 0.00 H new ATOM 0 HA CYS A 50 2.346 -2.839 3.840 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.215 -3.396 6.842 1.00 0.00 H new ATOM 0 HB3 CYS A 50 3.477 -2.479 6.043 1.00 0.00 H new ATOM 727 N PRO A 51 4.323 -4.502 4.303 1.00 0.00 N ATOM 728 CA PRO A 51 5.336 -5.561 4.352 1.00 0.00 C ATOM 729 C PRO A 51 5.600 -6.019 5.785 1.00 0.00 C ATOM 730 O PRO A 51 6.385 -6.939 6.025 1.00 0.00 O ATOM 731 CB PRO A 51 6.591 -4.902 3.765 1.00 0.00 C ATOM 732 CG PRO A 51 6.122 -3.632 3.137 1.00 0.00 C ATOM 733 CD PRO A 51 4.910 -3.213 3.913 1.00 0.00 C ATOM 0 HA PRO A 51 5.023 -6.451 3.806 1.00 0.00 H new ATOM 0 HB2 PRO A 51 7.330 -4.705 4.542 1.00 0.00 H new ATOM 0 HB3 PRO A 51 7.067 -5.551 3.029 1.00 0.00 H new ATOM 0 HG2 PRO A 51 6.897 -2.866 3.179 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.879 -3.783 2.085 1.00 0.00 H new ATOM 0 HD2 PRO A 51 5.173 -2.607 4.780 1.00 0.00 H new ATOM 0 HD3 PRO A 51 4.224 -2.621 3.307 1.00 0.00 H new ATOM 741 N ARG A 52 4.899 -5.395 6.727 1.00 0.00 N ATOM 742 CA ARG A 52 4.995 -5.758 8.130 1.00 0.00 C ATOM 743 C ARG A 52 3.648 -6.238 8.663 1.00 0.00 C ATOM 744 O ARG A 52 3.588 -7.158 9.481 1.00 0.00 O ATOM 745 CB ARG A 52 5.497 -4.573 8.964 1.00 0.00 C ATOM 746 CG ARG A 52 5.226 -3.211 8.336 1.00 0.00 C ATOM 747 CD ARG A 52 4.373 -2.328 9.239 1.00 0.00 C ATOM 748 NE ARG A 52 5.185 -1.583 10.201 1.00 0.00 N ATOM 749 CZ ARG A 52 5.060 -0.277 10.439 1.00 0.00 C ATOM 750 NH1 ARG A 52 4.156 0.443 9.790 1.00 0.00 N ATOM 751 NH2 ARG A 52 5.841 0.311 11.337 1.00 0.00 N ATOM 0 H ARG A 52 4.253 -4.629 6.537 1.00 0.00 H new ATOM 0 HA ARG A 52 5.712 -6.575 8.214 1.00 0.00 H new ATOM 0 HB2 ARG A 52 5.026 -4.608 9.946 1.00 0.00 H new ATOM 0 HB3 ARG A 52 6.570 -4.682 9.121 1.00 0.00 H new ATOM 0 HG2 ARG A 52 6.173 -2.712 8.129 1.00 0.00 H new ATOM 0 HG3 ARG A 52 4.722 -3.346 7.379 1.00 0.00 H new ATOM 0 HD2 ARG A 52 3.802 -1.629 8.628 1.00 0.00 H new ATOM 0 HD3 ARG A 52 3.652 -2.946 9.774 1.00 0.00 H new ATOM 0 HE ARG A 52 5.894 -2.097 10.724 1.00 0.00 H new ATOM 0 HH11 ARG A 52 3.548 -0.001 9.102 1.00 0.00 H new ATOM 0 HH12 ARG A 52 4.068 1.441 9.979 1.00 0.00 H new ATOM 0 HH21 ARG A 52 6.536 -0.236 11.844 1.00 0.00 H new ATOM 0 HH22 ARG A 52 5.746 1.310 11.519 1.00 0.00 H new ATOM 765 N CYS A 53 2.566 -5.648 8.155 1.00 0.00 N ATOM 766 CA CYS A 53 1.216 -6.038 8.547 1.00 0.00 C ATOM 767 C CYS A 53 0.838 -7.380 7.928 1.00 0.00 C ATOM 768 O CYS A 53 -0.156 -8.000 8.308 1.00 0.00 O ATOM 769 CB CYS A 53 0.223 -4.959 8.126 1.00 0.00 C ATOM 770 SG CYS A 53 0.418 -3.389 9.023 1.00 0.00 S ATOM 0 H CYS A 53 2.601 -4.895 7.468 1.00 0.00 H new ATOM 0 HA CYS A 53 1.186 -6.146 9.631 1.00 0.00 H new ATOM 0 HB2 CYS A 53 0.335 -4.772 7.058 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.790 -5.331 8.280 1.00 0.00 H new ATOM 775 N THR A 54 1.682 -7.847 7.021 1.00 0.00 N ATOM 776 CA THR A 54 1.506 -9.145 6.395 1.00 0.00 C ATOM 777 C THR A 54 1.675 -10.260 7.422 1.00 0.00 C ATOM 778 O THR A 54 1.111 -11.345 7.285 1.00 0.00 O ATOM 779 CB THR A 54 2.534 -9.336 5.271 1.00 0.00 C ATOM 780 OG1 THR A 54 3.575 -8.356 5.395 1.00 0.00 O ATOM 781 CG2 THR A 54 1.885 -9.195 3.915 1.00 0.00 C ATOM 0 H THR A 54 2.505 -7.338 6.700 1.00 0.00 H new ATOM 0 HA THR A 54 0.499 -9.188 5.979 1.00 0.00 H new ATOM 0 HB THR A 54 2.951 -10.339 5.360 1.00 0.00 H new ATOM 0 HG1 THR A 54 3.230 -7.477 5.131 1.00 0.00 H new ATOM 0 HG21 THR A 54 2.635 -9.335 3.136 1.00 0.00 H new ATOM 0 HG22 THR A 54 1.104 -9.947 3.806 1.00 0.00 H new ATOM 0 HG23 THR A 54 1.447 -8.201 3.823 1.00 0.00 H new ATOM 789 N CYS A 55 2.434 -9.961 8.465 1.00 0.00 N ATOM 790 CA CYS A 55 2.660 -10.899 9.546 1.00 0.00 C ATOM 791 C CYS A 55 2.689 -10.160 10.880 1.00 0.00 C ATOM 792 O CYS A 55 3.746 -9.718 11.334 1.00 0.00 O ATOM 793 CB CYS A 55 3.971 -11.654 9.319 1.00 0.00 C ATOM 794 SG CYS A 55 3.794 -13.126 8.284 1.00 0.00 S ATOM 0 H CYS A 55 2.907 -9.065 8.583 1.00 0.00 H new ATOM 0 HA CYS A 55 1.845 -11.622 9.568 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.692 -10.980 8.856 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.383 -11.947 10.285 1.00 0.00 H new ATOM 0 HG CYS A 55 2.748 -12.998 7.523 1.00 0.00 H new ATOM 800 N PRO A 56 1.505 -9.927 11.476 1.00 0.00 N ATOM 801 CA PRO A 56 1.377 -9.175 12.728 1.00 0.00 C ATOM 802 C PRO A 56 1.972 -9.927 13.914 1.00 0.00 C ATOM 803 O PRO A 56 2.393 -9.325 14.902 1.00 0.00 O ATOM 804 CB PRO A 56 -0.139 -9.008 12.906 1.00 0.00 C ATOM 805 CG PRO A 56 -0.725 -9.299 11.568 1.00 0.00 C ATOM 806 CD PRO A 56 0.192 -10.300 10.932 1.00 0.00 C ATOM 0 HA PRO A 56 1.915 -8.228 12.686 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -0.524 -9.693 13.662 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -0.388 -7.999 13.234 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -1.735 -9.698 11.661 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -0.794 -8.393 10.966 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -0.080 -11.322 11.195 1.00 0.00 H new ATOM 0 HD3 PRO A 56 0.171 -10.234 9.844 1.00 0.00 H new ATOM 814 N ALA A 57 2.055 -11.243 13.785 1.00 0.00 N ATOM 815 CA ALA A 57 2.659 -12.075 14.809 1.00 0.00 C ATOM 816 C ALA A 57 3.993 -12.619 14.313 1.00 0.00 C ATOM 817 O ALA A 57 4.273 -13.818 14.403 1.00 0.00 O ATOM 818 CB ALA A 57 1.719 -13.209 15.199 1.00 0.00 C ATOM 0 H ALA A 57 1.709 -11.758 12.975 1.00 0.00 H new ATOM 0 HA ALA A 57 2.840 -11.470 15.697 1.00 0.00 H new ATOM 0 HB1 ALA A 57 2.188 -13.823 15.968 1.00 0.00 H new ATOM 0 HB2 ALA A 57 0.788 -12.794 15.585 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.507 -13.823 14.324 1.00 0.00 H new ATOM 824 N LEU A 58 4.791 -11.733 13.736 1.00 0.00 N ATOM 825 CA LEU A 58 6.088 -12.105 13.192 1.00 0.00 C ATOM 826 C LEU A 58 7.078 -12.370 14.318 1.00 0.00 C ATOM 827 O LEU A 58 7.219 -11.565 15.239 1.00 0.00 O ATOM 828 CB LEU A 58 6.609 -10.998 12.272 1.00 0.00 C ATOM 829 CG LEU A 58 8.091 -11.095 11.905 1.00 0.00 C ATOM 830 CD1 LEU A 58 8.257 -11.649 10.502 1.00 0.00 C ATOM 831 CD2 LEU A 58 8.756 -9.735 12.022 1.00 0.00 C ATOM 0 H LEU A 58 4.561 -10.745 13.632 1.00 0.00 H new ATOM 0 HA LEU A 58 5.975 -13.020 12.610 1.00 0.00 H new ATOM 0 HB2 LEU A 58 6.023 -11.007 11.353 1.00 0.00 H new ATOM 0 HB3 LEU A 58 6.433 -10.036 12.753 1.00 0.00 H new ATOM 0 HG LEU A 58 8.575 -11.778 12.603 1.00 0.00 H new ATOM 0 HD11 LEU A 58 9.318 -11.711 10.258 1.00 0.00 H new ATOM 0 HD12 LEU A 58 7.814 -12.643 10.449 1.00 0.00 H new ATOM 0 HD13 LEU A 58 7.759 -10.991 9.790 1.00 0.00 H new ATOM 0 HD21 LEU A 58 9.810 -9.821 11.758 1.00 0.00 H new ATOM 0 HD22 LEU A 58 8.269 -9.032 11.346 1.00 0.00 H new ATOM 0 HD23 LEU A 58 8.667 -9.374 13.047 1.00 0.00 H new ATOM 843 N LYS A 59 7.751 -13.509 14.251 1.00 0.00 N ATOM 844 CA LYS A 59 8.707 -13.881 15.282 1.00 0.00 C ATOM 845 C LYS A 59 10.136 -13.633 14.809 1.00 0.00 C ATOM 846 O LYS A 59 11.076 -14.281 15.269 1.00 0.00 O ATOM 847 CB LYS A 59 8.528 -15.352 15.670 1.00 0.00 C ATOM 848 CG LYS A 59 8.237 -15.564 17.149 1.00 0.00 C ATOM 849 CD LYS A 59 6.752 -15.438 17.449 1.00 0.00 C ATOM 850 CE LYS A 59 6.510 -14.680 18.744 1.00 0.00 C ATOM 851 NZ LYS A 59 5.074 -14.348 18.938 1.00 0.00 N ATOM 0 H LYS A 59 7.653 -14.189 13.497 1.00 0.00 H new ATOM 0 HA LYS A 59 8.521 -13.260 16.159 1.00 0.00 H new ATOM 0 HB2 LYS A 59 7.713 -15.776 15.084 1.00 0.00 H new ATOM 0 HB3 LYS A 59 9.431 -15.901 15.404 1.00 0.00 H new ATOM 0 HG2 LYS A 59 8.588 -16.550 17.452 1.00 0.00 H new ATOM 0 HG3 LYS A 59 8.791 -14.834 17.738 1.00 0.00 H new ATOM 0 HD2 LYS A 59 6.255 -14.923 16.626 1.00 0.00 H new ATOM 0 HD3 LYS A 59 6.308 -16.431 17.518 1.00 0.00 H new ATOM 0 HE2 LYS A 59 6.860 -15.279 19.585 1.00 0.00 H new ATOM 0 HE3 LYS A 59 7.097 -13.761 18.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 4.955 -13.832 19.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 4.745 -13.755 18.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 4.516 -15.225 18.967 1.00 0.00 H new ATOM 865 N GLY A 60 10.291 -12.684 13.896 1.00 0.00 N ATOM 866 CA GLY A 60 11.608 -12.340 13.398 1.00 0.00 C ATOM 867 C GLY A 60 12.299 -11.332 14.288 1.00 0.00 C ATOM 868 O GLY A 60 12.971 -11.703 15.253 1.00 0.00 O ATOM 0 H GLY A 60 9.526 -12.145 13.490 1.00 0.00 H new ATOM 0 HA2 GLY A 60 12.217 -13.241 13.328 1.00 0.00 H new ATOM 0 HA3 GLY A 60 11.521 -11.935 12.390 1.00 0.00 H new ATOM 872 N LYS A 61 12.060 -10.057 14.019 1.00 0.00 N ATOM 873 CA LYS A 61 12.594 -8.981 14.838 1.00 0.00 C ATOM 874 C LYS A 61 11.714 -7.749 14.690 1.00 0.00 C ATOM 875 O LYS A 61 12.069 -6.683 15.236 1.00 0.00 O ATOM 876 CB LYS A 61 14.039 -8.654 14.438 1.00 0.00 C ATOM 877 CG LYS A 61 14.175 -8.063 13.044 1.00 0.00 C ATOM 878 CD LYS A 61 14.892 -6.723 13.077 1.00 0.00 C ATOM 879 CE LYS A 61 13.967 -5.581 12.679 1.00 0.00 C ATOM 880 NZ LYS A 61 13.457 -4.838 13.862 1.00 0.00 N ATOM 881 OXT LYS A 61 10.672 -7.849 14.012 1.00 0.00 O ATOM 0 H LYS A 61 11.494 -9.741 13.232 1.00 0.00 H new ATOM 0 HA LYS A 61 12.599 -9.301 15.880 1.00 0.00 H new ATOM 0 HB2 LYS A 61 14.456 -7.953 15.161 1.00 0.00 H new ATOM 0 HB3 LYS A 61 14.636 -9.564 14.496 1.00 0.00 H new ATOM 0 HG2 LYS A 61 14.724 -8.755 12.406 1.00 0.00 H new ATOM 0 HG3 LYS A 61 13.186 -7.938 12.602 1.00 0.00 H new ATOM 0 HD2 LYS A 61 15.282 -6.543 14.079 1.00 0.00 H new ATOM 0 HD3 LYS A 61 15.747 -6.751 12.402 1.00 0.00 H new ATOM 0 HE2 LYS A 61 14.501 -4.894 12.022 1.00 0.00 H new ATOM 0 HE3 LYS A 61 13.126 -5.977 12.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 12.629 -4.273 13.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 13.184 -5.513 14.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 14.201 -4.208 14.224 1.00 0.00 H new TER 895 LYS A 61 HETATM 896 ZN ZN A 62 -0.233 -1.719 7.618 1.00 0.00 ZN HETATM 897 ZN ZN A 63 3.479 7.014 -1.634 1.00 0.00 ZN