USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 434 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 Set 1.1: A 9 MET CE :methyl -169:sc= 0 (180deg=-0.196) USER MOD Set 1.2: A 30 SER OG : rot -144:sc= 1.34 USER MOD Set 2.1: A 1 GLY N :NH3+ -154:sc= 2.29 (180deg=0.318) USER MOD Set 2.2: A 7 HIS : no HD1:sc= 0.808 K(o=3.1,f=-8.6!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -0.201 X(o=-0.2,f=0.041) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 180:sc= 0.0027 USER MOD Single : A 26 THR OG1 : rot -1:sc= 0.811 USER MOD Single : A 29 SER OG : rot 154:sc= 0.635 USER MOD Single : A 31 TYR OH : rot 30:sc= 0.423 USER MOD Single : A 34 HIS : no HD1:sc= -0.355 K(o=-0.35,f=-4.3!) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 1.4 K(o=1.4,f=-0.15) USER MOD Single : A 54 THR OG1 : rot -140:sc= 0.0476 USER MOD Single : A 55 CYS SG : rot -46:sc= 0.26 USER MOD Single : A 59 LYS NZ :NH3+ -163:sc= 1.26 (180deg=1.05) USER MOD Single : A 61 LYS NZ :NH3+ 163:sc= 1.31 (180deg=1.21) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.237 3.534 2.316 1.00 0.00 N ATOM 2 CA GLY A 1 -15.669 3.551 2.707 1.00 0.00 C ATOM 3 C GLY A 1 -16.516 4.331 1.722 1.00 0.00 C ATOM 4 O GLY A 1 -16.153 4.449 0.551 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.780 2.686 2.708 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.160 3.520 1.279 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.766 4.384 2.686 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.039 2.528 2.773 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.769 3.991 3.699 1.00 0.00 H new ATOM 10 N PRO A 2 -17.664 4.873 2.164 1.00 0.00 N ATOM 11 CA PRO A 2 -18.561 5.650 1.300 1.00 0.00 C ATOM 12 C PRO A 2 -17.944 6.979 0.866 1.00 0.00 C ATOM 13 O PRO A 2 -18.319 7.550 -0.159 1.00 0.00 O ATOM 14 CB PRO A 2 -19.794 5.890 2.176 1.00 0.00 C ATOM 15 CG PRO A 2 -19.311 5.743 3.578 1.00 0.00 C ATOM 16 CD PRO A 2 -18.193 4.741 3.534 1.00 0.00 C ATOM 0 HA PRO A 2 -18.783 5.124 0.372 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -20.211 6.882 2.005 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -20.582 5.170 1.953 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -18.962 6.698 3.972 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -20.113 5.402 4.232 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -17.430 4.958 4.281 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -18.552 3.731 3.730 1.00 0.00 H new ATOM 24 N LEU A 3 -16.946 7.428 1.611 1.00 0.00 N ATOM 25 CA LEU A 3 -16.221 8.638 1.264 1.00 0.00 C ATOM 26 C LEU A 3 -14.807 8.287 0.826 1.00 0.00 C ATOM 27 O LEU A 3 -14.449 7.110 0.743 1.00 0.00 O ATOM 28 CB LEU A 3 -16.172 9.595 2.457 1.00 0.00 C ATOM 29 CG LEU A 3 -17.530 10.048 2.993 1.00 0.00 C ATOM 30 CD1 LEU A 3 -17.354 10.795 4.305 1.00 0.00 C ATOM 31 CD2 LEU A 3 -18.239 10.922 1.972 1.00 0.00 C ATOM 0 H LEU A 3 -16.620 6.970 2.462 1.00 0.00 H new ATOM 0 HA LEU A 3 -16.741 9.131 0.442 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -15.624 9.112 3.266 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -15.602 10.478 2.169 1.00 0.00 H new ATOM 0 HG LEU A 3 -18.145 9.167 3.175 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -18.328 11.112 4.676 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -16.883 10.139 5.037 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -16.724 11.670 4.144 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -19.204 11.236 2.369 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -17.630 11.801 1.760 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -18.392 10.357 1.053 1.00 0.00 H new ATOM 43 N GLY A 4 -13.986 9.306 0.622 1.00 0.00 N ATOM 44 CA GLY A 4 -12.601 9.087 0.261 1.00 0.00 C ATOM 45 C GLY A 4 -11.733 8.830 1.472 1.00 0.00 C ATOM 46 O GLY A 4 -10.714 9.494 1.668 1.00 0.00 O ATOM 0 H GLY A 4 -14.256 10.286 0.701 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.534 8.238 -0.420 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.225 9.957 -0.277 1.00 0.00 H new ATOM 50 N SER A 5 -12.144 7.869 2.285 1.00 0.00 N ATOM 51 CA SER A 5 -11.407 7.513 3.487 1.00 0.00 C ATOM 52 C SER A 5 -11.329 5.996 3.629 1.00 0.00 C ATOM 53 O SER A 5 -12.310 5.289 3.362 1.00 0.00 O ATOM 54 CB SER A 5 -12.072 8.131 4.719 1.00 0.00 C ATOM 55 OG SER A 5 -13.338 8.689 4.392 1.00 0.00 O ATOM 0 H SER A 5 -12.989 7.319 2.132 1.00 0.00 H new ATOM 0 HA SER A 5 -10.394 7.906 3.406 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.195 7.370 5.490 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.427 8.905 5.135 1.00 0.00 H new ATOM 0 HG SER A 5 -13.743 9.076 5.196 1.00 0.00 H new ATOM 61 N ASP A 6 -10.140 5.507 3.972 1.00 0.00 N ATOM 62 CA ASP A 6 -9.878 4.070 4.103 1.00 0.00 C ATOM 63 C ASP A 6 -10.159 3.334 2.795 1.00 0.00 C ATOM 64 O ASP A 6 -10.587 2.180 2.793 1.00 0.00 O ATOM 65 CB ASP A 6 -10.708 3.457 5.239 1.00 0.00 C ATOM 66 CG ASP A 6 -9.958 2.365 5.977 1.00 0.00 C ATOM 67 OD1 ASP A 6 -9.826 1.247 5.434 1.00 0.00 O ATOM 68 OD2 ASP A 6 -9.485 2.621 7.103 1.00 0.00 O ATOM 0 H ASP A 6 -9.329 6.093 4.168 1.00 0.00 H new ATOM 0 HA ASP A 6 -8.821 3.955 4.344 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -10.990 4.240 5.943 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -11.632 3.048 4.831 1.00 0.00 H new ATOM 73 N HIS A 7 -9.903 4.006 1.685 1.00 0.00 N ATOM 74 CA HIS A 7 -10.104 3.414 0.374 1.00 0.00 C ATOM 75 C HIS A 7 -8.904 3.715 -0.515 1.00 0.00 C ATOM 76 O HIS A 7 -7.864 3.068 -0.393 1.00 0.00 O ATOM 77 CB HIS A 7 -11.393 3.948 -0.258 1.00 0.00 C ATOM 78 CG HIS A 7 -12.283 2.875 -0.801 1.00 0.00 C ATOM 79 ND1 HIS A 7 -13.554 2.684 -0.315 1.00 0.00 N ATOM 80 CD2 HIS A 7 -12.043 1.971 -1.780 1.00 0.00 C ATOM 81 CE1 HIS A 7 -14.055 1.673 -1.005 1.00 0.00 C ATOM 82 NE2 HIS A 7 -13.176 1.210 -1.902 1.00 0.00 N ATOM 0 H HIS A 7 -9.555 4.964 1.666 1.00 0.00 H new ATOM 0 HA HIS A 7 -10.200 2.333 0.480 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -11.943 4.522 0.488 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -11.135 4.636 -1.063 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -11.134 1.869 -2.354 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -15.048 1.272 -0.863 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -13.322 0.438 -2.552 1.00 0.00 H new ATOM 90 N HIS A 8 -9.002 4.786 -1.291 1.00 0.00 N ATOM 91 CA HIS A 8 -7.879 5.263 -2.084 1.00 0.00 C ATOM 92 C HIS A 8 -7.459 6.641 -1.591 1.00 0.00 C ATOM 93 O HIS A 8 -8.300 7.441 -1.175 1.00 0.00 O ATOM 94 CB HIS A 8 -8.245 5.325 -3.571 1.00 0.00 C ATOM 95 CG HIS A 8 -7.075 5.619 -4.464 1.00 0.00 C ATOM 96 ND1 HIS A 8 -6.844 6.882 -4.959 1.00 0.00 N ATOM 97 CD2 HIS A 8 -6.096 4.789 -4.899 1.00 0.00 C ATOM 98 CE1 HIS A 8 -5.732 6.792 -5.676 1.00 0.00 C ATOM 99 NE2 HIS A 8 -5.247 5.545 -5.667 1.00 0.00 N ATOM 0 H HIS A 8 -9.851 5.342 -1.388 1.00 0.00 H new ATOM 0 HA HIS A 8 -7.049 4.565 -1.969 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -8.689 4.375 -3.868 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -9.006 6.092 -3.718 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -6.002 3.735 -4.683 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -5.276 7.619 -6.200 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -4.405 5.218 -6.141 1.00 0.00 H new ATOM 107 N MET A 9 -6.164 6.899 -1.606 1.00 0.00 N ATOM 108 CA MET A 9 -5.626 8.172 -1.150 1.00 0.00 C ATOM 109 C MET A 9 -4.253 8.401 -1.765 1.00 0.00 C ATOM 110 O MET A 9 -3.669 7.486 -2.345 1.00 0.00 O ATOM 111 CB MET A 9 -5.538 8.203 0.382 1.00 0.00 C ATOM 112 CG MET A 9 -4.759 7.039 0.975 1.00 0.00 C ATOM 113 SD MET A 9 -5.734 6.057 2.128 1.00 0.00 S ATOM 114 CE MET A 9 -5.620 4.439 1.366 1.00 0.00 C ATOM 0 H MET A 9 -5.458 6.239 -1.932 1.00 0.00 H new ATOM 0 HA MET A 9 -6.295 8.971 -1.469 1.00 0.00 H new ATOM 0 HB2 MET A 9 -5.069 9.137 0.691 1.00 0.00 H new ATOM 0 HB3 MET A 9 -6.547 8.201 0.795 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.405 6.397 0.168 1.00 0.00 H new ATOM 0 HG3 MET A 9 -3.877 7.423 1.488 1.00 0.00 H new ATOM 0 HE1 MET A 9 -6.326 3.761 1.845 1.00 0.00 H new ATOM 0 HE2 MET A 9 -5.856 4.519 0.305 1.00 0.00 H new ATOM 0 HE3 MET A 9 -4.608 4.052 1.484 1.00 0.00 H new ATOM 124 N GLU A 10 -3.748 9.621 -1.666 1.00 0.00 N ATOM 125 CA GLU A 10 -2.458 9.963 -2.250 1.00 0.00 C ATOM 126 C GLU A 10 -1.341 9.826 -1.218 1.00 0.00 C ATOM 127 O GLU A 10 -0.350 10.558 -1.251 1.00 0.00 O ATOM 128 CB GLU A 10 -2.497 11.385 -2.810 1.00 0.00 C ATOM 129 CG GLU A 10 -3.187 11.486 -4.161 1.00 0.00 C ATOM 130 CD GLU A 10 -2.312 10.991 -5.290 1.00 0.00 C ATOM 131 OE1 GLU A 10 -1.109 11.328 -5.303 1.00 0.00 O ATOM 132 OE2 GLU A 10 -2.818 10.271 -6.177 1.00 0.00 O ATOM 0 H GLU A 10 -4.212 10.393 -1.186 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.252 9.269 -3.065 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.010 12.033 -2.099 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.477 11.759 -2.903 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.110 10.907 -4.139 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.465 12.523 -4.348 1.00 0.00 H new ATOM 139 N PHE A 11 -1.491 8.855 -0.331 1.00 0.00 N ATOM 140 CA PHE A 11 -0.494 8.567 0.687 1.00 0.00 C ATOM 141 C PHE A 11 -0.710 7.163 1.224 1.00 0.00 C ATOM 142 O PHE A 11 -1.785 6.595 1.058 1.00 0.00 O ATOM 143 CB PHE A 11 -0.553 9.597 1.825 1.00 0.00 C ATOM 144 CG PHE A 11 -1.853 9.626 2.584 1.00 0.00 C ATOM 145 CD1 PHE A 11 -2.929 10.371 2.125 1.00 0.00 C ATOM 146 CD2 PHE A 11 -1.993 8.920 3.768 1.00 0.00 C ATOM 147 CE1 PHE A 11 -4.118 10.408 2.831 1.00 0.00 C ATOM 148 CE2 PHE A 11 -3.179 8.952 4.477 1.00 0.00 C ATOM 149 CZ PHE A 11 -4.242 9.697 4.009 1.00 0.00 C ATOM 0 H PHE A 11 -2.307 8.245 -0.297 1.00 0.00 H new ATOM 0 HA PHE A 11 0.496 8.631 0.236 1.00 0.00 H new ATOM 0 HB2 PHE A 11 0.256 9.390 2.526 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.369 10.588 1.409 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.837 10.929 1.205 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.164 8.337 4.142 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.948 10.992 2.462 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.274 8.394 5.397 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.169 9.724 4.562 1.00 0.00 H new ATOM 159 N CYS A 12 0.305 6.602 1.853 1.00 0.00 N ATOM 160 CA CYS A 12 0.185 5.270 2.411 1.00 0.00 C ATOM 161 C CYS A 12 -0.503 5.350 3.770 1.00 0.00 C ATOM 162 O CYS A 12 -0.165 6.203 4.591 1.00 0.00 O ATOM 163 CB CYS A 12 1.562 4.598 2.504 1.00 0.00 C ATOM 164 SG CYS A 12 2.120 4.243 4.180 1.00 0.00 S ATOM 0 H CYS A 12 1.214 7.044 1.989 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.428 4.652 1.755 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.534 3.665 1.941 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.297 5.241 2.020 1.00 0.00 H new ATOM 170 N ARG A 13 -1.569 4.574 3.927 1.00 0.00 N ATOM 171 CA ARG A 13 -2.440 4.668 5.103 1.00 0.00 C ATOM 172 C ARG A 13 -1.695 4.411 6.419 1.00 0.00 C ATOM 173 O ARG A 13 -2.184 4.752 7.497 1.00 0.00 O ATOM 174 CB ARG A 13 -3.612 3.687 4.970 1.00 0.00 C ATOM 175 CG ARG A 13 -3.239 2.357 4.327 1.00 0.00 C ATOM 176 CD ARG A 13 -4.435 1.419 4.252 1.00 0.00 C ATOM 177 NE ARG A 13 -4.920 1.046 5.578 1.00 0.00 N ATOM 178 CZ ARG A 13 -6.210 0.952 5.905 1.00 0.00 C ATOM 179 NH1 ARG A 13 -7.151 1.085 4.975 1.00 0.00 N ATOM 180 NH2 ARG A 13 -6.553 0.680 7.158 1.00 0.00 N ATOM 0 H ARG A 13 -1.856 3.866 3.251 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.811 5.692 5.139 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.027 3.496 5.960 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.399 4.156 4.380 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.850 2.533 3.324 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.441 1.886 4.900 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.238 1.900 3.694 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.157 0.520 3.701 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.228 0.845 6.300 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.888 1.260 4.005 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.136 1.012 5.232 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.832 0.544 7.866 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.538 0.607 7.413 1.00 0.00 H new ATOM 194 N VAL A 14 -0.533 3.779 6.331 1.00 0.00 N ATOM 195 CA VAL A 14 0.235 3.430 7.520 1.00 0.00 C ATOM 196 C VAL A 14 0.997 4.635 8.080 1.00 0.00 C ATOM 197 O VAL A 14 0.735 5.072 9.198 1.00 0.00 O ATOM 198 CB VAL A 14 1.220 2.277 7.225 1.00 0.00 C ATOM 199 CG1 VAL A 14 2.112 1.994 8.427 1.00 0.00 C ATOM 200 CG2 VAL A 14 0.457 1.027 6.821 1.00 0.00 C ATOM 0 H VAL A 14 -0.101 3.497 5.451 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.480 3.101 8.274 1.00 0.00 H new ATOM 0 HB VAL A 14 1.862 2.581 6.398 1.00 0.00 H new ATOM 0 HG11 VAL A 14 2.794 1.178 8.190 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.686 2.887 8.672 1.00 0.00 H new ATOM 0 HG13 VAL A 14 1.494 1.714 9.280 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.162 0.221 6.616 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.209 0.729 7.631 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.130 1.233 5.926 1.00 0.00 H new ATOM 210 N CYS A 15 1.993 5.114 7.340 1.00 0.00 N ATOM 211 CA CYS A 15 2.851 6.188 7.832 1.00 0.00 C ATOM 212 C CYS A 15 2.314 7.563 7.435 1.00 0.00 C ATOM 213 O CYS A 15 2.882 8.590 7.814 1.00 0.00 O ATOM 214 CB CYS A 15 4.283 5.996 7.316 1.00 0.00 C ATOM 215 SG CYS A 15 4.555 6.532 5.597 1.00 0.00 S ATOM 0 H CYS A 15 2.225 4.779 6.405 1.00 0.00 H new ATOM 0 HA CYS A 15 2.858 6.143 8.921 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.965 6.546 7.965 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.545 4.941 7.398 1.00 0.00 H new ATOM 220 N LYS A 16 1.228 7.564 6.658 1.00 0.00 N ATOM 221 CA LYS A 16 0.567 8.794 6.203 1.00 0.00 C ATOM 222 C LYS A 16 1.418 9.570 5.197 1.00 0.00 C ATOM 223 O LYS A 16 1.008 10.630 4.717 1.00 0.00 O ATOM 224 CB LYS A 16 0.199 9.690 7.389 1.00 0.00 C ATOM 225 CG LYS A 16 -0.950 9.146 8.218 1.00 0.00 C ATOM 226 CD LYS A 16 -2.249 9.868 7.909 1.00 0.00 C ATOM 227 CE LYS A 16 -3.245 9.731 9.048 1.00 0.00 C ATOM 228 NZ LYS A 16 -4.587 9.309 8.568 1.00 0.00 N ATOM 0 H LYS A 16 0.780 6.711 6.325 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.348 8.490 5.694 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.073 9.812 8.028 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.066 10.680 7.019 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.069 8.080 8.022 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.717 9.251 9.278 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.046 10.923 7.727 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.683 9.464 6.994 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.873 9.003 9.769 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.330 10.683 9.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.235 9.228 9.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.955 10.016 7.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.511 8.388 8.091 1.00 0.00 H new ATOM 242 N ASP A 17 2.577 9.032 4.851 1.00 0.00 N ATOM 243 CA ASP A 17 3.456 9.677 3.885 1.00 0.00 C ATOM 244 C ASP A 17 2.986 9.402 2.467 1.00 0.00 C ATOM 245 O ASP A 17 2.503 8.303 2.168 1.00 0.00 O ATOM 246 CB ASP A 17 4.889 9.183 4.055 1.00 0.00 C ATOM 247 CG ASP A 17 5.900 10.310 4.032 1.00 0.00 C ATOM 248 OD1 ASP A 17 6.200 10.830 2.937 1.00 0.00 O ATOM 249 OD2 ASP A 17 6.405 10.681 5.115 1.00 0.00 O ATOM 0 H ASP A 17 2.932 8.151 5.224 1.00 0.00 H new ATOM 0 HA ASP A 17 3.426 10.752 4.065 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.974 8.643 4.998 1.00 0.00 H new ATOM 0 HB3 ASP A 17 5.122 8.475 3.260 1.00 0.00 H new ATOM 254 N GLY A 18 3.109 10.400 1.604 1.00 0.00 N ATOM 255 CA GLY A 18 2.675 10.254 0.231 1.00 0.00 C ATOM 256 C GLY A 18 3.834 10.077 -0.727 1.00 0.00 C ATOM 257 O GLY A 18 4.712 9.241 -0.503 1.00 0.00 O ATOM 0 H GLY A 18 3.504 11.312 1.832 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.009 9.395 0.153 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.098 11.132 -0.060 1.00 0.00 H new ATOM 261 N GLY A 19 3.817 10.837 -1.813 1.00 0.00 N ATOM 262 CA GLY A 19 4.850 10.719 -2.818 1.00 0.00 C ATOM 263 C GLY A 19 4.494 9.686 -3.861 1.00 0.00 C ATOM 264 O GLY A 19 3.322 9.540 -4.212 1.00 0.00 O ATOM 0 H GLY A 19 3.102 11.536 -2.015 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.003 11.685 -3.299 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.792 10.447 -2.342 1.00 0.00 H new ATOM 268 N GLU A 20 5.480 8.927 -4.307 1.00 0.00 N ATOM 269 CA GLU A 20 5.246 7.854 -5.256 1.00 0.00 C ATOM 270 C GLU A 20 5.188 6.521 -4.521 1.00 0.00 C ATOM 271 O GLU A 20 6.193 6.055 -3.976 1.00 0.00 O ATOM 272 CB GLU A 20 6.340 7.836 -6.322 1.00 0.00 C ATOM 273 CG GLU A 20 5.934 8.516 -7.622 1.00 0.00 C ATOM 274 CD GLU A 20 5.453 9.937 -7.412 1.00 0.00 C ATOM 275 OE1 GLU A 20 6.255 10.782 -6.961 1.00 0.00 O ATOM 276 OE2 GLU A 20 4.269 10.215 -7.691 1.00 0.00 O ATOM 0 H GLU A 20 6.454 9.035 -4.025 1.00 0.00 H new ATOM 0 HA GLU A 20 4.291 8.022 -5.755 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.229 8.327 -5.927 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.614 6.802 -6.532 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.783 8.521 -8.305 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.144 7.936 -8.100 1.00 0.00 H new ATOM 283 N LEU A 21 3.977 6.013 -4.358 1.00 0.00 N ATOM 284 CA LEU A 21 3.739 4.838 -3.534 1.00 0.00 C ATOM 285 C LEU A 21 3.642 3.569 -4.371 1.00 0.00 C ATOM 286 O LEU A 21 3.492 3.623 -5.592 1.00 0.00 O ATOM 287 CB LEU A 21 2.451 5.021 -2.735 1.00 0.00 C ATOM 288 CG LEU A 21 2.203 6.437 -2.218 1.00 0.00 C ATOM 289 CD1 LEU A 21 0.801 6.903 -2.573 1.00 0.00 C ATOM 290 CD2 LEU A 21 2.417 6.490 -0.719 1.00 0.00 C ATOM 0 H LEU A 21 3.137 6.399 -4.789 1.00 0.00 H new ATOM 0 HA LEU A 21 4.587 4.730 -2.858 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.609 4.727 -3.361 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.469 4.339 -1.885 1.00 0.00 H new ATOM 0 HG LEU A 21 2.914 7.109 -2.697 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.647 7.914 -2.195 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.679 6.898 -3.656 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.070 6.232 -2.123 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.238 7.504 -0.361 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.726 5.805 -0.228 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.442 6.200 -0.487 1.00 0.00 H new ATOM 302 N LEU A 22 3.641 2.438 -3.681 1.00 0.00 N ATOM 303 CA LEU A 22 3.471 1.138 -4.303 1.00 0.00 C ATOM 304 C LEU A 22 2.092 0.597 -3.943 1.00 0.00 C ATOM 305 O LEU A 22 1.796 0.370 -2.769 1.00 0.00 O ATOM 306 CB LEU A 22 4.578 0.191 -3.819 1.00 0.00 C ATOM 307 CG LEU A 22 4.467 -1.260 -4.289 1.00 0.00 C ATOM 308 CD1 LEU A 22 4.951 -1.400 -5.724 1.00 0.00 C ATOM 309 CD2 LEU A 22 5.267 -2.173 -3.373 1.00 0.00 C ATOM 0 H LEU A 22 3.759 2.399 -2.669 1.00 0.00 H new ATOM 0 HA LEU A 22 3.544 1.222 -5.387 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.538 0.587 -4.149 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.587 0.200 -2.729 1.00 0.00 H new ATOM 0 HG LEU A 22 3.418 -1.553 -4.250 1.00 0.00 H new ATOM 0 HD11 LEU A 22 4.863 -2.440 -6.038 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.344 -0.772 -6.376 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.994 -1.088 -5.788 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.179 -3.203 -3.719 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.315 -1.874 -3.386 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.881 -2.098 -2.357 1.00 0.00 H new ATOM 321 N CYS A 23 1.191 0.599 -4.912 1.00 0.00 N ATOM 322 CA CYS A 23 -0.205 0.283 -4.642 1.00 0.00 C ATOM 323 C CYS A 23 -0.604 -1.075 -5.210 1.00 0.00 C ATOM 324 O CYS A 23 -0.013 -1.557 -6.178 1.00 0.00 O ATOM 325 CB CYS A 23 -1.107 1.373 -5.226 1.00 0.00 C ATOM 326 SG CYS A 23 -0.233 2.898 -5.660 1.00 0.00 S ATOM 0 H CYS A 23 1.398 0.814 -5.887 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.329 0.238 -3.560 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.601 0.983 -6.116 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.890 1.608 -4.505 1.00 0.00 H new ATOM 0 HG CYS A 23 -1.077 3.758 -6.147 1.00 0.00 H new ATOM 332 N CYS A 24 -1.615 -1.675 -4.594 1.00 0.00 N ATOM 333 CA CYS A 24 -2.138 -2.963 -5.014 1.00 0.00 C ATOM 334 C CYS A 24 -2.761 -2.885 -6.405 1.00 0.00 C ATOM 335 O CYS A 24 -3.116 -1.805 -6.891 1.00 0.00 O ATOM 336 CB CYS A 24 -3.182 -3.407 -3.994 1.00 0.00 C ATOM 337 SG CYS A 24 -3.994 -5.011 -4.300 1.00 0.00 S ATOM 0 H CYS A 24 -2.095 -1.278 -3.786 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.322 -3.684 -5.066 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.705 -3.448 -3.015 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.954 -2.639 -3.941 1.00 0.00 H new ATOM 342 N ASP A 25 -2.933 -4.042 -7.016 1.00 0.00 N ATOM 343 CA ASP A 25 -3.561 -4.135 -8.323 1.00 0.00 C ATOM 344 C ASP A 25 -4.993 -4.636 -8.193 1.00 0.00 C ATOM 345 O ASP A 25 -5.770 -4.583 -9.146 1.00 0.00 O ATOM 346 CB ASP A 25 -2.771 -5.072 -9.233 1.00 0.00 C ATOM 347 CG ASP A 25 -3.105 -4.875 -10.697 1.00 0.00 C ATOM 348 OD1 ASP A 25 -2.702 -3.843 -11.273 1.00 0.00 O ATOM 349 OD2 ASP A 25 -3.769 -5.751 -11.284 1.00 0.00 O ATOM 0 H ASP A 25 -2.644 -4.939 -6.625 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.572 -3.138 -8.764 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.704 -4.907 -9.081 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -2.977 -6.105 -8.952 1.00 0.00 H new ATOM 354 N THR A 26 -5.352 -5.101 -7.005 1.00 0.00 N ATOM 355 CA THR A 26 -6.700 -5.595 -6.768 1.00 0.00 C ATOM 356 C THR A 26 -7.503 -4.610 -5.921 1.00 0.00 C ATOM 357 O THR A 26 -8.668 -4.328 -6.214 1.00 0.00 O ATOM 358 CB THR A 26 -6.691 -6.993 -6.103 1.00 0.00 C ATOM 359 OG1 THR A 26 -5.868 -7.003 -4.928 1.00 0.00 O ATOM 360 CG2 THR A 26 -6.178 -8.043 -7.073 1.00 0.00 C ATOM 0 H THR A 26 -4.733 -5.146 -6.195 1.00 0.00 H new ATOM 0 HA THR A 26 -7.182 -5.691 -7.741 1.00 0.00 H new ATOM 0 HB THR A 26 -7.718 -7.225 -5.820 1.00 0.00 H new ATOM 0 HG1 THR A 26 -5.462 -6.119 -4.805 1.00 0.00 H new ATOM 0 HG21 THR A 26 -6.179 -9.019 -6.587 1.00 0.00 H new ATOM 0 HG22 THR A 26 -6.824 -8.074 -7.951 1.00 0.00 H new ATOM 0 HG23 THR A 26 -5.162 -7.791 -7.378 1.00 0.00 H new ATOM 368 N CYS A 27 -6.851 -4.017 -4.931 1.00 0.00 N ATOM 369 CA CYS A 27 -7.483 -3.005 -4.100 1.00 0.00 C ATOM 370 C CYS A 27 -6.789 -1.659 -4.293 1.00 0.00 C ATOM 371 O CYS A 27 -5.631 -1.609 -4.701 1.00 0.00 O ATOM 372 CB CYS A 27 -7.441 -3.429 -2.631 1.00 0.00 C ATOM 373 SG CYS A 27 -7.150 -5.213 -2.382 1.00 0.00 S ATOM 0 H CYS A 27 -5.882 -4.221 -4.684 1.00 0.00 H new ATOM 0 HA CYS A 27 -8.526 -2.901 -4.399 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.655 -2.869 -2.124 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.384 -3.155 -2.157 1.00 0.00 H new ATOM 378 N PRO A 28 -7.513 -0.550 -4.107 1.00 0.00 N ATOM 379 CA PRO A 28 -6.979 0.793 -4.340 1.00 0.00 C ATOM 380 C PRO A 28 -6.182 1.321 -3.145 1.00 0.00 C ATOM 381 O PRO A 28 -6.244 2.507 -2.818 1.00 0.00 O ATOM 382 CB PRO A 28 -8.237 1.654 -4.565 1.00 0.00 C ATOM 383 CG PRO A 28 -9.402 0.714 -4.509 1.00 0.00 C ATOM 384 CD PRO A 28 -8.935 -0.499 -3.760 1.00 0.00 C ATOM 0 HA PRO A 28 -6.282 0.807 -5.178 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -8.322 2.426 -3.800 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -8.193 2.163 -5.528 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -10.251 1.178 -4.006 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -9.733 0.447 -5.512 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -9.088 -0.398 -2.686 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.463 -1.399 -4.074 1.00 0.00 H new ATOM 392 N SER A 29 -5.461 0.433 -2.476 1.00 0.00 N ATOM 393 CA SER A 29 -4.702 0.805 -1.295 1.00 0.00 C ATOM 394 C SER A 29 -3.298 1.277 -1.658 1.00 0.00 C ATOM 395 O SER A 29 -2.502 0.528 -2.226 1.00 0.00 O ATOM 396 CB SER A 29 -4.621 -0.384 -0.343 1.00 0.00 C ATOM 397 OG SER A 29 -5.446 -1.444 -0.794 1.00 0.00 O ATOM 0 H SER A 29 -5.387 -0.551 -2.733 1.00 0.00 H new ATOM 0 HA SER A 29 -5.217 1.633 -0.808 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.589 -0.726 -0.268 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.929 -0.077 0.657 1.00 0.00 H new ATOM 0 HG SER A 29 -5.095 -2.296 -0.461 1.00 0.00 H new ATOM 403 N SER A 30 -2.998 2.515 -1.298 1.00 0.00 N ATOM 404 CA SER A 30 -1.683 3.084 -1.518 1.00 0.00 C ATOM 405 C SER A 30 -0.762 2.728 -0.356 1.00 0.00 C ATOM 406 O SER A 30 -1.102 2.948 0.811 1.00 0.00 O ATOM 407 CB SER A 30 -1.808 4.598 -1.660 1.00 0.00 C ATOM 408 OG SER A 30 -3.168 4.997 -1.549 1.00 0.00 O ATOM 0 H SER A 30 -3.658 3.149 -0.847 1.00 0.00 H new ATOM 0 HA SER A 30 -1.254 2.676 -2.433 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.214 5.092 -0.891 1.00 0.00 H new ATOM 0 HB3 SER A 30 -1.408 4.913 -2.624 1.00 0.00 H new ATOM 0 HG SER A 30 -3.340 5.747 -2.156 1.00 0.00 H new ATOM 414 N TYR A 31 0.340 2.064 -0.661 1.00 0.00 N ATOM 415 CA TYR A 31 1.223 1.554 0.373 1.00 0.00 C ATOM 416 C TYR A 31 2.677 1.909 0.091 1.00 0.00 C ATOM 417 O TYR A 31 3.022 2.346 -1.004 1.00 0.00 O ATOM 418 CB TYR A 31 1.081 0.036 0.460 1.00 0.00 C ATOM 419 CG TYR A 31 0.248 -0.446 1.622 1.00 0.00 C ATOM 420 CD1 TYR A 31 0.767 -0.464 2.907 1.00 0.00 C ATOM 421 CD2 TYR A 31 -1.049 -0.904 1.431 1.00 0.00 C ATOM 422 CE1 TYR A 31 0.020 -0.919 3.970 1.00 0.00 C ATOM 423 CE2 TYR A 31 -1.805 -1.365 2.493 1.00 0.00 C ATOM 424 CZ TYR A 31 -1.264 -1.371 3.762 1.00 0.00 C ATOM 425 OH TYR A 31 -2.006 -1.834 4.825 1.00 0.00 O ATOM 0 H TYR A 31 0.644 1.866 -1.614 1.00 0.00 H new ATOM 0 HA TYR A 31 0.938 2.015 1.319 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.637 -0.329 -0.466 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.075 -0.406 0.533 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.775 -0.115 3.077 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.474 -0.900 0.438 1.00 0.00 H new ATOM 0 HE1 TYR A 31 0.440 -0.921 4.965 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.813 -1.718 2.330 1.00 0.00 H new ATOM 0 HH TYR A 31 -1.731 -1.370 5.643 1.00 0.00 H new ATOM 435 N HIS A 32 3.535 1.605 1.053 1.00 0.00 N ATOM 436 CA HIS A 32 4.970 1.717 0.876 1.00 0.00 C ATOM 437 C HIS A 32 5.585 0.336 1.028 1.00 0.00 C ATOM 438 O HIS A 32 5.032 -0.504 1.734 1.00 0.00 O ATOM 439 CB HIS A 32 5.571 2.660 1.915 1.00 0.00 C ATOM 440 CG HIS A 32 5.481 4.105 1.547 1.00 0.00 C ATOM 441 ND1 HIS A 32 4.986 5.040 2.420 1.00 0.00 N ATOM 442 CD2 HIS A 32 5.829 4.726 0.393 1.00 0.00 C ATOM 443 CE1 HIS A 32 5.037 6.197 1.795 1.00 0.00 C ATOM 444 NE2 HIS A 32 5.545 6.061 0.556 1.00 0.00 N ATOM 0 H HIS A 32 3.254 1.274 1.976 1.00 0.00 H new ATOM 0 HA HIS A 32 5.180 2.121 -0.114 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.064 2.506 2.867 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.618 2.398 2.066 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.249 4.261 -0.486 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.713 7.135 2.221 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.691 6.803 -0.128 1.00 0.00 H new ATOM 452 N ILE A 33 6.704 0.097 0.359 1.00 0.00 N ATOM 453 CA ILE A 33 7.366 -1.209 0.401 1.00 0.00 C ATOM 454 C ILE A 33 7.727 -1.618 1.828 1.00 0.00 C ATOM 455 O ILE A 33 7.941 -2.795 2.106 1.00 0.00 O ATOM 456 CB ILE A 33 8.657 -1.225 -0.449 1.00 0.00 C ATOM 457 CG1 ILE A 33 9.468 0.050 -0.218 1.00 0.00 C ATOM 458 CG2 ILE A 33 8.330 -1.392 -1.924 1.00 0.00 C ATOM 459 CD1 ILE A 33 10.900 -0.217 0.180 1.00 0.00 C ATOM 0 H ILE A 33 7.177 0.789 -0.222 1.00 0.00 H new ATOM 0 HA ILE A 33 6.649 -1.919 -0.011 1.00 0.00 H new ATOM 0 HB ILE A 33 9.260 -2.077 -0.136 1.00 0.00 H new ATOM 0 HG12 ILE A 33 9.457 0.649 -1.128 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.986 0.643 0.560 1.00 0.00 H new ATOM 0 HG21 ILE A 33 9.254 -1.400 -2.503 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.799 -2.332 -2.075 1.00 0.00 H new ATOM 0 HG23 ILE A 33 7.703 -0.564 -2.254 1.00 0.00 H new ATOM 0 HD11 ILE A 33 11.419 0.730 0.328 1.00 0.00 H new ATOM 0 HD12 ILE A 33 10.919 -0.790 1.107 1.00 0.00 H new ATOM 0 HD13 ILE A 33 11.397 -0.784 -0.607 1.00 0.00 H new ATOM 470 N HIS A 34 7.911 -0.634 2.693 1.00 0.00 N ATOM 471 CA HIS A 34 8.375 -0.885 4.050 1.00 0.00 C ATOM 472 C HIS A 34 7.275 -0.626 5.079 1.00 0.00 C ATOM 473 O HIS A 34 7.469 -0.853 6.272 1.00 0.00 O ATOM 474 CB HIS A 34 9.591 0.000 4.353 1.00 0.00 C ATOM 475 CG HIS A 34 9.382 1.449 4.021 1.00 0.00 C ATOM 476 ND1 HIS A 34 9.420 1.906 2.725 1.00 0.00 N ATOM 477 CD2 HIS A 34 9.115 2.490 4.845 1.00 0.00 C ATOM 478 CE1 HIS A 34 9.175 3.202 2.791 1.00 0.00 C ATOM 479 NE2 HIS A 34 8.983 3.603 4.054 1.00 0.00 N ATOM 0 H HIS A 34 7.746 0.350 2.480 1.00 0.00 H new ATOM 0 HA HIS A 34 8.656 -1.936 4.120 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.839 -0.089 5.411 1.00 0.00 H new ATOM 0 HB3 HIS A 34 10.448 -0.372 3.792 1.00 0.00 H new ATOM 0 HD2 HIS A 34 9.023 2.451 5.920 1.00 0.00 H new ATOM 0 HE1 HIS A 34 9.135 3.857 1.933 1.00 0.00 H new ATOM 0 HE2 HIS A 34 8.778 4.552 4.367 1.00 0.00 H new ATOM 487 N CYS A 35 6.125 -0.148 4.620 1.00 0.00 N ATOM 488 CA CYS A 35 5.024 0.169 5.518 1.00 0.00 C ATOM 489 C CYS A 35 4.001 -0.962 5.570 1.00 0.00 C ATOM 490 O CYS A 35 2.793 -0.726 5.568 1.00 0.00 O ATOM 491 CB CYS A 35 4.361 1.478 5.091 1.00 0.00 C ATOM 492 SG CYS A 35 5.446 2.934 5.234 1.00 0.00 S ATOM 0 H CYS A 35 5.932 0.028 3.634 1.00 0.00 H new ATOM 0 HA CYS A 35 5.429 0.288 6.523 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.028 1.385 4.057 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.471 1.639 5.699 1.00 0.00 H new ATOM 497 N LEU A 36 4.496 -2.184 5.666 1.00 0.00 N ATOM 498 CA LEU A 36 3.640 -3.351 5.784 1.00 0.00 C ATOM 499 C LEU A 36 4.412 -4.506 6.401 1.00 0.00 C ATOM 500 O LEU A 36 5.598 -4.372 6.712 1.00 0.00 O ATOM 501 CB LEU A 36 3.086 -3.771 4.417 1.00 0.00 C ATOM 502 CG LEU A 36 3.828 -3.210 3.206 1.00 0.00 C ATOM 503 CD1 LEU A 36 4.923 -4.160 2.758 1.00 0.00 C ATOM 504 CD2 LEU A 36 2.859 -2.943 2.072 1.00 0.00 C ATOM 0 H LEU A 36 5.494 -2.394 5.664 1.00 0.00 H new ATOM 0 HA LEU A 36 2.802 -3.089 6.429 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.100 -4.859 4.358 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.042 -3.462 4.357 1.00 0.00 H new ATOM 0 HG LEU A 36 4.293 -2.268 3.495 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.438 -3.740 1.894 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.635 -4.304 3.571 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.483 -5.120 2.487 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.402 -2.543 1.216 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.367 -3.873 1.788 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.110 -2.220 2.396 1.00 0.00 H new ATOM 516 N ARG A 37 3.731 -5.631 6.570 1.00 0.00 N ATOM 517 CA ARG A 37 4.336 -6.831 7.140 1.00 0.00 C ATOM 518 C ARG A 37 5.498 -7.347 6.272 1.00 0.00 C ATOM 519 O ARG A 37 6.621 -7.469 6.762 1.00 0.00 O ATOM 520 CB ARG A 37 3.274 -7.921 7.334 1.00 0.00 C ATOM 521 CG ARG A 37 3.614 -8.920 8.424 1.00 0.00 C ATOM 522 CD ARG A 37 2.982 -10.276 8.150 1.00 0.00 C ATOM 523 NE ARG A 37 3.971 -11.260 7.716 1.00 0.00 N ATOM 524 CZ ARG A 37 3.678 -12.512 7.367 1.00 0.00 C ATOM 525 NH1 ARG A 37 2.428 -12.954 7.441 1.00 0.00 N ATOM 526 NH2 ARG A 37 4.643 -13.325 6.953 1.00 0.00 N ATOM 0 H ARG A 37 2.749 -5.740 6.318 1.00 0.00 H new ATOM 0 HA ARG A 37 4.750 -6.568 8.114 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.321 -7.448 7.572 1.00 0.00 H new ATOM 0 HB3 ARG A 37 3.139 -8.455 6.394 1.00 0.00 H new ATOM 0 HG2 ARG A 37 4.696 -9.029 8.495 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.268 -8.543 9.386 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.485 -10.634 9.052 1.00 0.00 H new ATOM 0 HD3 ARG A 37 2.214 -10.171 7.384 1.00 0.00 H new ATOM 0 HE ARG A 37 4.948 -10.970 7.678 1.00 0.00 H new ATOM 0 HH11 ARG A 37 1.686 -12.334 7.766 1.00 0.00 H new ATOM 0 HH12 ARG A 37 2.210 -13.913 7.172 1.00 0.00 H new ATOM 0 HH21 ARG A 37 5.605 -12.990 6.903 1.00 0.00 H new ATOM 0 HH22 ARG A 37 4.422 -14.284 6.685 1.00 0.00 H new ATOM 540 N PRO A 38 5.274 -7.637 4.971 1.00 0.00 N ATOM 541 CA PRO A 38 6.339 -8.106 4.086 1.00 0.00 C ATOM 542 C PRO A 38 7.175 -6.953 3.530 1.00 0.00 C ATOM 543 O PRO A 38 7.045 -6.587 2.361 1.00 0.00 O ATOM 544 CB PRO A 38 5.572 -8.803 2.967 1.00 0.00 C ATOM 545 CG PRO A 38 4.276 -8.070 2.877 1.00 0.00 C ATOM 546 CD PRO A 38 3.985 -7.525 4.254 1.00 0.00 C ATOM 0 HA PRO A 38 7.053 -8.750 4.599 1.00 0.00 H new ATOM 0 HB2 PRO A 38 6.118 -8.757 2.025 1.00 0.00 H new ATOM 0 HB3 PRO A 38 5.415 -9.858 3.193 1.00 0.00 H new ATOM 0 HG2 PRO A 38 4.339 -7.263 2.147 1.00 0.00 H new ATOM 0 HG3 PRO A 38 3.478 -8.736 2.548 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.644 -6.491 4.209 1.00 0.00 H new ATOM 0 HD3 PRO A 38 3.202 -8.098 4.751 1.00 0.00 H new ATOM 554 N ALA A 39 7.989 -6.355 4.395 1.00 0.00 N ATOM 555 CA ALA A 39 8.802 -5.203 4.022 1.00 0.00 C ATOM 556 C ALA A 39 9.799 -5.551 2.925 1.00 0.00 C ATOM 557 O ALA A 39 10.526 -6.541 3.016 1.00 0.00 O ATOM 558 CB ALA A 39 9.523 -4.637 5.236 1.00 0.00 C ATOM 0 H ALA A 39 8.103 -6.652 5.364 1.00 0.00 H new ATOM 0 HA ALA A 39 8.129 -4.441 3.629 1.00 0.00 H new ATOM 0 HB1 ALA A 39 10.124 -3.779 4.935 1.00 0.00 H new ATOM 0 HB2 ALA A 39 8.791 -4.325 5.981 1.00 0.00 H new ATOM 0 HB3 ALA A 39 10.172 -5.402 5.663 1.00 0.00 H new ATOM 564 N LEU A 40 9.803 -4.743 1.879 1.00 0.00 N ATOM 565 CA LEU A 40 10.673 -4.959 0.734 1.00 0.00 C ATOM 566 C LEU A 40 11.619 -3.779 0.560 1.00 0.00 C ATOM 567 O LEU A 40 11.709 -2.922 1.437 1.00 0.00 O ATOM 568 CB LEU A 40 9.833 -5.150 -0.532 1.00 0.00 C ATOM 569 CG LEU A 40 8.488 -5.846 -0.319 1.00 0.00 C ATOM 570 CD1 LEU A 40 7.349 -4.982 -0.837 1.00 0.00 C ATOM 571 CD2 LEU A 40 8.481 -7.207 -0.995 1.00 0.00 C ATOM 0 H LEU A 40 9.205 -3.920 1.799 1.00 0.00 H new ATOM 0 HA LEU A 40 11.264 -5.858 0.907 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.652 -4.173 -0.980 1.00 0.00 H new ATOM 0 HB3 LEU A 40 10.414 -5.728 -1.251 1.00 0.00 H new ATOM 0 HG LEU A 40 8.342 -5.994 0.751 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.401 -5.495 -0.676 1.00 0.00 H new ATOM 0 HD12 LEU A 40 7.342 -4.031 -0.304 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.486 -4.799 -1.903 1.00 0.00 H new ATOM 0 HD21 LEU A 40 7.517 -7.689 -0.833 1.00 0.00 H new ATOM 0 HD22 LEU A 40 8.650 -7.083 -2.065 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.271 -7.827 -0.572 1.00 0.00 H new ATOM 583 N TYR A 41 12.338 -3.751 -0.553 1.00 0.00 N ATOM 584 CA TYR A 41 13.299 -2.685 -0.823 1.00 0.00 C ATOM 585 C TYR A 41 13.037 -2.040 -2.185 1.00 0.00 C ATOM 586 O TYR A 41 13.939 -1.943 -3.015 1.00 0.00 O ATOM 587 CB TYR A 41 14.728 -3.234 -0.767 1.00 0.00 C ATOM 588 CG TYR A 41 15.117 -3.781 0.587 1.00 0.00 C ATOM 589 CD1 TYR A 41 15.350 -2.931 1.662 1.00 0.00 C ATOM 590 CD2 TYR A 41 15.248 -5.148 0.793 1.00 0.00 C ATOM 591 CE1 TYR A 41 15.700 -3.430 2.902 1.00 0.00 C ATOM 592 CE2 TYR A 41 15.596 -5.653 2.029 1.00 0.00 C ATOM 593 CZ TYR A 41 15.823 -4.790 3.079 1.00 0.00 C ATOM 594 OH TYR A 41 16.168 -5.293 4.313 1.00 0.00 O ATOM 0 H TYR A 41 12.275 -4.456 -1.288 1.00 0.00 H new ATOM 0 HA TYR A 41 13.180 -1.920 -0.056 1.00 0.00 H new ATOM 0 HB2 TYR A 41 14.834 -4.023 -1.512 1.00 0.00 H new ATOM 0 HB3 TYR A 41 15.423 -2.441 -1.042 1.00 0.00 H new ATOM 0 HD1 TYR A 41 15.256 -1.864 1.526 1.00 0.00 H new ATOM 0 HD2 TYR A 41 15.075 -5.828 -0.028 1.00 0.00 H new ATOM 0 HE1 TYR A 41 15.876 -2.757 3.728 1.00 0.00 H new ATOM 0 HE2 TYR A 41 15.690 -6.719 2.173 1.00 0.00 H new ATOM 0 HH TYR A 41 16.211 -6.271 4.267 1.00 0.00 H new ATOM 604 N GLU A 42 11.789 -1.615 -2.403 1.00 0.00 N ATOM 605 CA GLU A 42 11.375 -0.966 -3.649 1.00 0.00 C ATOM 606 C GLU A 42 11.575 -1.910 -4.819 1.00 0.00 C ATOM 607 O GLU A 42 12.270 -1.596 -5.786 1.00 0.00 O ATOM 608 CB GLU A 42 12.151 0.335 -3.878 1.00 0.00 C ATOM 609 CG GLU A 42 11.561 1.530 -3.154 1.00 0.00 C ATOM 610 CD GLU A 42 12.512 2.126 -2.137 1.00 0.00 C ATOM 611 OE1 GLU A 42 13.619 1.571 -1.945 1.00 0.00 O ATOM 612 OE2 GLU A 42 12.161 3.156 -1.527 1.00 0.00 O ATOM 0 H GLU A 42 11.038 -1.712 -1.720 1.00 0.00 H new ATOM 0 HA GLU A 42 10.317 -0.717 -3.568 1.00 0.00 H new ATOM 0 HB2 GLU A 42 13.182 0.196 -3.552 1.00 0.00 H new ATOM 0 HB3 GLU A 42 12.181 0.547 -4.947 1.00 0.00 H new ATOM 0 HG2 GLU A 42 11.290 2.294 -3.883 1.00 0.00 H new ATOM 0 HG3 GLU A 42 10.642 1.228 -2.652 1.00 0.00 H new ATOM 619 N VAL A 43 11.095 -3.126 -4.646 1.00 0.00 N ATOM 620 CA VAL A 43 11.344 -4.171 -5.616 1.00 0.00 C ATOM 621 C VAL A 43 10.152 -4.423 -6.543 1.00 0.00 C ATOM 622 O VAL A 43 10.266 -4.290 -7.763 1.00 0.00 O ATOM 623 CB VAL A 43 11.794 -5.486 -4.941 1.00 0.00 C ATOM 624 CG1 VAL A 43 12.954 -6.104 -5.704 1.00 0.00 C ATOM 625 CG2 VAL A 43 12.175 -5.244 -3.485 1.00 0.00 C ATOM 0 H VAL A 43 10.532 -3.413 -3.845 1.00 0.00 H new ATOM 0 HA VAL A 43 12.162 -3.807 -6.238 1.00 0.00 H new ATOM 0 HB VAL A 43 10.958 -6.185 -4.960 1.00 0.00 H new ATOM 0 HG11 VAL A 43 13.259 -7.029 -5.216 1.00 0.00 H new ATOM 0 HG12 VAL A 43 12.644 -6.319 -6.727 1.00 0.00 H new ATOM 0 HG13 VAL A 43 13.793 -5.408 -5.718 1.00 0.00 H new ATOM 0 HG21 VAL A 43 12.488 -6.184 -3.030 1.00 0.00 H new ATOM 0 HG22 VAL A 43 12.994 -4.527 -3.438 1.00 0.00 H new ATOM 0 HG23 VAL A 43 11.315 -4.848 -2.945 1.00 0.00 H new ATOM 635 N PRO A 44 8.997 -4.787 -5.977 1.00 0.00 N ATOM 636 CA PRO A 44 7.775 -5.053 -6.741 1.00 0.00 C ATOM 637 C PRO A 44 7.231 -3.796 -7.410 1.00 0.00 C ATOM 638 O PRO A 44 7.522 -2.680 -6.974 1.00 0.00 O ATOM 639 CB PRO A 44 6.796 -5.554 -5.678 1.00 0.00 C ATOM 640 CG PRO A 44 7.301 -4.972 -4.405 1.00 0.00 C ATOM 641 CD PRO A 44 8.793 -4.946 -4.541 1.00 0.00 C ATOM 0 HA PRO A 44 7.945 -5.761 -7.552 1.00 0.00 H new ATOM 0 HB2 PRO A 44 5.778 -5.225 -5.889 1.00 0.00 H new ATOM 0 HB3 PRO A 44 6.777 -6.643 -5.637 1.00 0.00 H new ATOM 0 HG2 PRO A 44 6.904 -3.969 -4.247 1.00 0.00 H new ATOM 0 HG3 PRO A 44 6.995 -5.574 -3.550 1.00 0.00 H new ATOM 0 HD2 PRO A 44 9.234 -4.123 -3.979 1.00 0.00 H new ATOM 0 HD3 PRO A 44 9.247 -5.865 -4.170 1.00 0.00 H new ATOM 649 N ASP A 45 6.443 -3.984 -8.457 1.00 0.00 N ATOM 650 CA ASP A 45 5.851 -2.872 -9.198 1.00 0.00 C ATOM 651 C ASP A 45 4.879 -3.398 -10.243 1.00 0.00 C ATOM 652 O ASP A 45 5.227 -4.278 -11.032 1.00 0.00 O ATOM 653 CB ASP A 45 6.945 -2.035 -9.872 1.00 0.00 C ATOM 654 CG ASP A 45 6.440 -1.238 -11.059 1.00 0.00 C ATOM 655 OD1 ASP A 45 5.715 -0.245 -10.849 1.00 0.00 O ATOM 656 OD2 ASP A 45 6.786 -1.594 -12.206 1.00 0.00 O ATOM 0 H ASP A 45 6.194 -4.905 -8.819 1.00 0.00 H new ATOM 0 HA ASP A 45 5.309 -2.237 -8.497 1.00 0.00 H new ATOM 0 HB2 ASP A 45 7.374 -1.351 -9.139 1.00 0.00 H new ATOM 0 HB3 ASP A 45 7.748 -2.695 -10.201 1.00 0.00 H new ATOM 661 N GLY A 46 3.640 -2.933 -10.181 1.00 0.00 N ATOM 662 CA GLY A 46 2.621 -3.415 -11.090 1.00 0.00 C ATOM 663 C GLY A 46 2.046 -4.740 -10.639 1.00 0.00 C ATOM 664 O GLY A 46 0.874 -4.824 -10.264 1.00 0.00 O ATOM 0 H GLY A 46 3.322 -2.229 -9.516 1.00 0.00 H new ATOM 0 HA2 GLY A 46 1.821 -2.678 -11.163 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.046 -3.524 -12.088 1.00 0.00 H new ATOM 668 N GLU A 47 2.897 -5.754 -10.584 1.00 0.00 N ATOM 669 CA GLU A 47 2.500 -7.068 -10.101 1.00 0.00 C ATOM 670 C GLU A 47 2.602 -7.127 -8.581 1.00 0.00 C ATOM 671 O GLU A 47 3.400 -7.888 -8.027 1.00 0.00 O ATOM 672 CB GLU A 47 3.375 -8.160 -10.723 1.00 0.00 C ATOM 673 CG GLU A 47 3.559 -8.023 -12.224 1.00 0.00 C ATOM 674 CD GLU A 47 4.801 -8.736 -12.712 1.00 0.00 C ATOM 675 OE1 GLU A 47 4.783 -9.984 -12.791 1.00 0.00 O ATOM 676 OE2 GLU A 47 5.803 -8.054 -13.013 1.00 0.00 O ATOM 0 H GLU A 47 3.874 -5.690 -10.870 1.00 0.00 H new ATOM 0 HA GLU A 47 1.465 -7.240 -10.395 1.00 0.00 H new ATOM 0 HB2 GLU A 47 4.354 -8.143 -10.244 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.932 -9.132 -10.509 1.00 0.00 H new ATOM 0 HG2 GLU A 47 2.685 -8.428 -12.734 1.00 0.00 H new ATOM 0 HG3 GLU A 47 3.621 -6.967 -12.486 1.00 0.00 H new ATOM 683 N TRP A 48 1.829 -6.291 -7.909 1.00 0.00 N ATOM 684 CA TRP A 48 1.855 -6.233 -6.460 1.00 0.00 C ATOM 685 C TRP A 48 0.443 -6.086 -5.905 1.00 0.00 C ATOM 686 O TRP A 48 -0.481 -5.702 -6.625 1.00 0.00 O ATOM 687 CB TRP A 48 2.739 -5.073 -5.989 1.00 0.00 C ATOM 688 CG TRP A 48 3.028 -5.117 -4.519 1.00 0.00 C ATOM 689 CD1 TRP A 48 3.921 -5.926 -3.879 1.00 0.00 C ATOM 690 CD2 TRP A 48 2.396 -4.335 -3.501 1.00 0.00 C ATOM 691 NE1 TRP A 48 3.887 -5.689 -2.527 1.00 0.00 N ATOM 692 CE2 TRP A 48 2.957 -4.716 -2.270 1.00 0.00 C ATOM 693 CE3 TRP A 48 1.408 -3.348 -3.516 1.00 0.00 C ATOM 694 CZ2 TRP A 48 2.563 -4.143 -1.067 1.00 0.00 C ATOM 695 CZ3 TRP A 48 1.018 -2.781 -2.322 1.00 0.00 C ATOM 696 CH2 TRP A 48 1.594 -3.180 -1.111 1.00 0.00 C ATOM 0 H TRP A 48 1.175 -5.642 -8.346 1.00 0.00 H new ATOM 0 HA TRP A 48 2.276 -7.165 -6.084 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.680 -5.093 -6.539 1.00 0.00 H new ATOM 0 HB3 TRP A 48 2.249 -4.129 -6.229 1.00 0.00 H new ATOM 0 HD1 TRP A 48 4.561 -6.647 -4.365 1.00 0.00 H new ATOM 0 HE1 TRP A 48 4.461 -6.160 -1.828 1.00 0.00 H new ATOM 0 HE3 TRP A 48 0.958 -3.035 -4.446 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 3.007 -4.448 -0.131 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 0.255 -2.016 -2.321 1.00 0.00 H new ATOM 0 HH2 TRP A 48 1.266 -2.717 -0.192 1.00 0.00 H new ATOM 707 N GLN A 49 0.283 -6.419 -4.634 1.00 0.00 N ATOM 708 CA GLN A 49 -0.998 -6.323 -3.956 1.00 0.00 C ATOM 709 C GLN A 49 -0.776 -6.216 -2.455 1.00 0.00 C ATOM 710 O GLN A 49 0.266 -6.652 -1.953 1.00 0.00 O ATOM 711 CB GLN A 49 -1.857 -7.546 -4.276 1.00 0.00 C ATOM 712 CG GLN A 49 -1.331 -8.842 -3.683 1.00 0.00 C ATOM 713 CD GLN A 49 -2.243 -10.014 -3.969 1.00 0.00 C ATOM 714 OE1 GLN A 49 -1.843 -10.980 -4.622 1.00 0.00 O ATOM 715 NE2 GLN A 49 -3.473 -9.938 -3.485 1.00 0.00 N ATOM 0 H GLN A 49 1.040 -6.764 -4.043 1.00 0.00 H new ATOM 0 HA GLN A 49 -1.520 -5.431 -4.304 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.868 -7.374 -3.907 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -1.927 -7.655 -5.358 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -0.340 -9.048 -4.087 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -1.218 -8.727 -2.605 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.761 -9.119 -2.950 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -4.133 -10.699 -3.647 1.00 0.00 H new ATOM 724 N CYS A 50 -1.729 -5.604 -1.751 1.00 0.00 N ATOM 725 CA CYS A 50 -1.629 -5.445 -0.306 1.00 0.00 C ATOM 726 C CYS A 50 -1.389 -6.789 0.388 1.00 0.00 C ATOM 727 O CYS A 50 -1.818 -7.836 -0.091 1.00 0.00 O ATOM 728 CB CYS A 50 -2.905 -4.817 0.289 1.00 0.00 C ATOM 729 SG CYS A 50 -4.025 -3.977 -0.874 1.00 0.00 S ATOM 0 H CYS A 50 -2.577 -5.212 -2.161 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.782 -4.782 -0.131 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -3.467 -5.603 0.794 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.606 -4.098 1.052 1.00 0.00 H new ATOM 734 N PRO A 51 -0.839 -6.758 1.608 1.00 0.00 N ATOM 735 CA PRO A 51 -0.715 -7.952 2.436 1.00 0.00 C ATOM 736 C PRO A 51 -2.047 -8.292 3.111 1.00 0.00 C ATOM 737 O PRO A 51 -2.087 -8.964 4.145 1.00 0.00 O ATOM 738 CB PRO A 51 0.331 -7.536 3.469 1.00 0.00 C ATOM 739 CG PRO A 51 0.119 -6.069 3.643 1.00 0.00 C ATOM 740 CD PRO A 51 -0.382 -5.546 2.319 1.00 0.00 C ATOM 0 HA PRO A 51 -0.438 -8.843 1.873 1.00 0.00 H new ATOM 0 HB2 PRO A 51 0.196 -8.071 4.409 1.00 0.00 H new ATOM 0 HB3 PRO A 51 1.341 -7.753 3.121 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -0.603 -5.873 4.435 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.047 -5.574 3.929 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -1.194 -4.831 2.453 1.00 0.00 H new ATOM 0 HD3 PRO A 51 0.406 -5.033 1.768 1.00 0.00 H new ATOM 748 N ARG A 52 -3.123 -7.734 2.566 1.00 0.00 N ATOM 749 CA ARG A 52 -4.451 -7.883 3.139 1.00 0.00 C ATOM 750 C ARG A 52 -5.363 -8.681 2.216 1.00 0.00 C ATOM 751 O ARG A 52 -6.224 -9.430 2.682 1.00 0.00 O ATOM 752 CB ARG A 52 -5.066 -6.508 3.410 1.00 0.00 C ATOM 753 CG ARG A 52 -4.090 -5.501 3.994 1.00 0.00 C ATOM 754 CD ARG A 52 -4.551 -4.070 3.759 1.00 0.00 C ATOM 755 NE ARG A 52 -4.539 -3.286 4.991 1.00 0.00 N ATOM 756 CZ ARG A 52 -5.626 -3.008 5.711 1.00 0.00 C ATOM 757 NH1 ARG A 52 -6.831 -3.362 5.273 1.00 0.00 N ATOM 758 NH2 ARG A 52 -5.506 -2.360 6.864 1.00 0.00 N ATOM 0 H ARG A 52 -3.097 -7.168 1.718 1.00 0.00 H new ATOM 0 HA ARG A 52 -4.351 -8.427 4.078 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -5.468 -6.111 2.478 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -5.905 -6.625 4.095 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -3.982 -5.677 5.064 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -3.107 -5.645 3.546 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -3.904 -3.596 3.021 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -5.558 -4.077 3.342 1.00 0.00 H new ATOM 0 HE ARG A 52 -3.643 -2.929 5.321 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -6.927 -3.849 4.382 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -7.659 -3.147 5.828 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -4.584 -2.077 7.196 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -6.336 -2.146 7.417 1.00 0.00 H new ATOM 772 N CYS A 53 -5.183 -8.523 0.907 1.00 0.00 N ATOM 773 CA CYS A 53 -5.996 -9.232 -0.066 1.00 0.00 C ATOM 774 C CYS A 53 -5.518 -10.673 -0.195 1.00 0.00 C ATOM 775 O CYS A 53 -6.233 -11.549 -0.689 1.00 0.00 O ATOM 776 CB CYS A 53 -5.912 -8.519 -1.410 1.00 0.00 C ATOM 777 SG CYS A 53 -4.358 -7.599 -1.649 1.00 0.00 S ATOM 0 H CYS A 53 -4.479 -7.908 0.499 1.00 0.00 H new ATOM 0 HA CYS A 53 -7.034 -9.243 0.266 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -6.017 -9.253 -2.209 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -6.751 -7.829 -1.499 1.00 0.00 H new ATOM 782 N THR A 54 -4.311 -10.906 0.286 1.00 0.00 N ATOM 783 CA THR A 54 -3.705 -12.221 0.262 1.00 0.00 C ATOM 784 C THR A 54 -4.156 -13.053 1.464 1.00 0.00 C ATOM 785 O THR A 54 -3.342 -13.486 2.280 1.00 0.00 O ATOM 786 CB THR A 54 -2.175 -12.089 0.264 1.00 0.00 C ATOM 787 OG1 THR A 54 -1.815 -10.726 0.547 1.00 0.00 O ATOM 788 CG2 THR A 54 -1.593 -12.498 -1.080 1.00 0.00 C ATOM 0 H THR A 54 -3.723 -10.186 0.705 1.00 0.00 H new ATOM 0 HA THR A 54 -4.025 -12.730 -0.647 1.00 0.00 H new ATOM 0 HB THR A 54 -1.770 -12.750 1.031 1.00 0.00 H new ATOM 0 HG1 THR A 54 -1.057 -10.464 -0.016 1.00 0.00 H new ATOM 0 HG21 THR A 54 -0.508 -12.396 -1.053 1.00 0.00 H new ATOM 0 HG22 THR A 54 -1.855 -13.535 -1.289 1.00 0.00 H new ATOM 0 HG23 THR A 54 -1.999 -11.857 -1.862 1.00 0.00 H new ATOM 796 N CYS A 55 -5.468 -13.224 1.595 1.00 0.00 N ATOM 797 CA CYS A 55 -6.037 -13.966 2.714 1.00 0.00 C ATOM 798 C CYS A 55 -5.626 -15.446 2.676 1.00 0.00 C ATOM 799 O CYS A 55 -5.016 -15.936 3.624 1.00 0.00 O ATOM 800 CB CYS A 55 -7.562 -13.821 2.735 1.00 0.00 C ATOM 801 SG CYS A 55 -8.180 -12.418 1.776 1.00 0.00 S ATOM 0 H CYS A 55 -6.158 -12.858 0.939 1.00 0.00 H new ATOM 0 HA CYS A 55 -5.638 -13.541 3.635 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -8.009 -14.737 2.349 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -7.893 -13.716 3.768 1.00 0.00 H new ATOM 0 HG CYS A 55 -7.476 -11.360 2.051 1.00 0.00 H new ATOM 807 N PRO A 56 -5.888 -16.176 1.567 1.00 0.00 N ATOM 808 CA PRO A 56 -5.501 -17.580 1.450 1.00 0.00 C ATOM 809 C PRO A 56 -4.057 -17.741 0.983 1.00 0.00 C ATOM 810 O PRO A 56 -3.749 -18.598 0.154 1.00 0.00 O ATOM 811 CB PRO A 56 -6.472 -18.113 0.401 1.00 0.00 C ATOM 812 CG PRO A 56 -6.735 -16.952 -0.497 1.00 0.00 C ATOM 813 CD PRO A 56 -6.562 -15.705 0.337 1.00 0.00 C ATOM 0 HA PRO A 56 -5.548 -18.108 2.403 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -6.041 -18.949 -0.149 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -7.392 -18.474 0.860 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -6.044 -16.952 -1.340 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -7.742 -17.004 -0.910 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -5.962 -14.959 -0.184 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -7.522 -15.241 0.563 1.00 0.00 H new ATOM 821 N ALA A 57 -3.177 -16.906 1.519 1.00 0.00 N ATOM 822 CA ALA A 57 -1.769 -16.940 1.163 1.00 0.00 C ATOM 823 C ALA A 57 -0.913 -16.396 2.297 1.00 0.00 C ATOM 824 O ALA A 57 -1.377 -15.590 3.107 1.00 0.00 O ATOM 825 CB ALA A 57 -1.526 -16.137 -0.106 1.00 0.00 C ATOM 0 H ALA A 57 -3.418 -16.193 2.207 1.00 0.00 H new ATOM 0 HA ALA A 57 -1.487 -17.978 0.985 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -0.467 -16.171 -0.361 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -2.110 -16.562 -0.923 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -1.827 -15.102 0.055 1.00 0.00 H new ATOM 831 N LEU A 58 0.343 -16.816 2.331 1.00 0.00 N ATOM 832 CA LEU A 58 1.284 -16.342 3.335 1.00 0.00 C ATOM 833 C LEU A 58 2.070 -15.157 2.789 1.00 0.00 C ATOM 834 O LEU A 58 2.783 -15.282 1.793 1.00 0.00 O ATOM 835 CB LEU A 58 2.239 -17.467 3.741 1.00 0.00 C ATOM 836 CG LEU A 58 1.664 -18.481 4.734 1.00 0.00 C ATOM 837 CD1 LEU A 58 1.271 -19.765 4.019 1.00 0.00 C ATOM 838 CD2 LEU A 58 2.666 -18.767 5.841 1.00 0.00 C ATOM 0 H LEU A 58 0.736 -17.488 1.671 1.00 0.00 H new ATOM 0 HA LEU A 58 0.728 -16.024 4.217 1.00 0.00 H new ATOM 0 HB2 LEU A 58 2.552 -17.999 2.842 1.00 0.00 H new ATOM 0 HB3 LEU A 58 3.134 -17.023 4.176 1.00 0.00 H new ATOM 0 HG LEU A 58 0.768 -18.054 5.185 1.00 0.00 H new ATOM 0 HD11 LEU A 58 0.865 -20.474 4.741 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.517 -19.544 3.263 1.00 0.00 H new ATOM 0 HD13 LEU A 58 2.149 -20.198 3.540 1.00 0.00 H new ATOM 0 HD21 LEU A 58 2.242 -19.489 6.538 1.00 0.00 H new ATOM 0 HD22 LEU A 58 3.580 -19.174 5.408 1.00 0.00 H new ATOM 0 HD23 LEU A 58 2.896 -17.843 6.371 1.00 0.00 H new ATOM 850 N LYS A 59 1.868 -13.990 3.379 1.00 0.00 N ATOM 851 CA LYS A 59 2.502 -12.777 2.887 1.00 0.00 C ATOM 852 C LYS A 59 3.836 -12.532 3.579 1.00 0.00 C ATOM 853 O LYS A 59 4.035 -11.500 4.222 1.00 0.00 O ATOM 854 CB LYS A 59 1.584 -11.571 3.079 1.00 0.00 C ATOM 855 CG LYS A 59 1.157 -10.916 1.774 1.00 0.00 C ATOM 856 CD LYS A 59 2.334 -10.713 0.831 1.00 0.00 C ATOM 857 CE LYS A 59 2.089 -11.379 -0.514 1.00 0.00 C ATOM 858 NZ LYS A 59 3.121 -11.006 -1.516 1.00 0.00 N ATOM 0 H LYS A 59 1.272 -13.857 4.196 1.00 0.00 H new ATOM 0 HA LYS A 59 2.688 -12.912 1.822 1.00 0.00 H new ATOM 0 HB2 LYS A 59 0.695 -11.885 3.626 1.00 0.00 H new ATOM 0 HB3 LYS A 59 2.094 -10.832 3.697 1.00 0.00 H new ATOM 0 HG2 LYS A 59 0.403 -11.535 1.287 1.00 0.00 H new ATOM 0 HG3 LYS A 59 0.691 -9.954 1.986 1.00 0.00 H new ATOM 0 HD2 LYS A 59 2.505 -9.647 0.685 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.238 -11.122 1.282 1.00 0.00 H new ATOM 0 HE2 LYS A 59 2.082 -12.462 -0.387 1.00 0.00 H new ATOM 0 HE3 LYS A 59 1.104 -11.095 -0.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 2.776 -11.233 -2.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 3.315 -9.986 -1.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 3.995 -11.537 -1.328 1.00 0.00 H new ATOM 872 N GLY A 60 4.774 -13.442 3.369 1.00 0.00 N ATOM 873 CA GLY A 60 6.107 -13.258 3.898 1.00 0.00 C ATOM 874 C GLY A 60 6.893 -12.277 3.059 1.00 0.00 C ATOM 875 O GLY A 60 7.627 -11.438 3.586 1.00 0.00 O ATOM 0 H GLY A 60 4.636 -14.304 2.842 1.00 0.00 H new ATOM 0 HA2 GLY A 60 6.048 -12.898 4.925 1.00 0.00 H new ATOM 0 HA3 GLY A 60 6.626 -14.216 3.926 1.00 0.00 H new ATOM 879 N LYS A 61 6.667 -12.330 1.756 1.00 0.00 N ATOM 880 CA LYS A 61 7.289 -11.406 0.824 1.00 0.00 C ATOM 881 C LYS A 61 6.276 -10.974 -0.223 1.00 0.00 C ATOM 882 O LYS A 61 6.227 -9.774 -0.553 1.00 0.00 O ATOM 883 CB LYS A 61 8.500 -12.056 0.149 1.00 0.00 C ATOM 884 CG LYS A 61 9.752 -11.195 0.181 1.00 0.00 C ATOM 885 CD LYS A 61 10.237 -10.972 1.603 1.00 0.00 C ATOM 886 CE LYS A 61 10.085 -9.520 2.020 1.00 0.00 C ATOM 887 NZ LYS A 61 10.811 -9.225 3.284 1.00 0.00 N ATOM 888 OXT LYS A 61 5.510 -11.842 -0.694 1.00 0.00 O ATOM 0 H LYS A 61 6.049 -13.013 1.317 1.00 0.00 H new ATOM 0 HA LYS A 61 7.632 -10.530 1.375 1.00 0.00 H new ATOM 0 HB2 LYS A 61 8.711 -13.007 0.639 1.00 0.00 H new ATOM 0 HB3 LYS A 61 8.250 -12.280 -0.888 1.00 0.00 H new ATOM 0 HG2 LYS A 61 10.539 -11.673 -0.402 1.00 0.00 H new ATOM 0 HG3 LYS A 61 9.546 -10.234 -0.289 1.00 0.00 H new ATOM 0 HD2 LYS A 61 9.673 -11.609 2.285 1.00 0.00 H new ATOM 0 HD3 LYS A 61 11.283 -11.267 1.682 1.00 0.00 H new ATOM 0 HE2 LYS A 61 10.461 -8.874 1.227 1.00 0.00 H new ATOM 0 HE3 LYS A 61 9.028 -9.288 2.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 10.929 -8.197 3.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 10.267 -9.592 4.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 11.746 -9.680 3.262 1.00 0.00 H new TER 902 LYS A 61 HETATM 903 ZN ZN A 62 -4.894 -5.497 -2.302 1.00 0.00 ZN HETATM 904 ZN ZN A 63 4.311 4.704 4.283 1.00 0.00 ZN