USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 462 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 THR OG1 : rot 110:sc= 0.0929 USER MOD Set 1.2: A 33 THR OG1 : rot 85:sc= 1.3 USER MOD Single : A 21 LYS NZ :NH3+ 158:sc= -0.106 (180deg=-0.68) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 1.3 K(o=1.3,f=-4.4!) USER MOD Single : A 40 THR OG1 : rot -82:sc= 0.135 USER MOD Single : A 46 GLN :FLIP amide:sc= 0 F(o=-1.5,f=0) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= 0.342 K(o=0.34,f=-9.3!) USER MOD Single : A 56 LYS NZ :NH3+ 157:sc= 0.872 (180deg=0.429) USER MOD Single : A 57 THR OG1 : rot 180:sc= -0.258 USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 GLN :FLIP amide:sc= -0.173 F(o=-1.5,f=-0.17) USER MOD Single : A 69 THR OG1 : rot -99:sc= -1.68! USER MOD Single : A 73 TYR OH : rot 180:sc= 0 USER MOD Single : A 76 LYS NZ :NH3+ 166:sc= 1.59 (180deg=1.3) USER MOD Single : A 79 CYS SG : rot 46:sc= -0.0851 USER MOD Single : A 84 ASN : amide:sc= 1.57 K(o=1.6,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 28 N LEU A 20 -11.932 -0.017 -5.124 1.00 0.00 N ATOM 29 CA LEU A 20 -11.131 -1.169 -4.739 1.00 0.00 C ATOM 30 C LEU A 20 -11.029 -1.205 -3.220 1.00 0.00 C ATOM 31 O LEU A 20 -11.232 -0.179 -2.564 1.00 0.00 O ATOM 32 CB LEU A 20 -9.736 -1.077 -5.371 1.00 0.00 C ATOM 33 CG LEU A 20 -8.869 -2.332 -5.242 1.00 0.00 C ATOM 34 CD1 LEU A 20 -9.507 -3.497 -5.982 1.00 0.00 C ATOM 35 CD2 LEU A 20 -7.469 -2.064 -5.772 1.00 0.00 C ATOM 0 HA LEU A 20 -11.602 -2.085 -5.094 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.851 -0.843 -6.429 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -9.205 -0.241 -4.916 1.00 0.00 H new ATOM 0 HG LEU A 20 -8.794 -2.596 -4.187 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.878 -4.381 -5.880 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -10.491 -3.701 -5.560 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -9.610 -3.245 -7.037 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.864 -2.965 -5.674 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.526 -1.778 -6.822 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -7.012 -1.256 -5.200 1.00 0.00 H new ATOM 47 N LYS A 21 -10.751 -2.365 -2.648 1.00 0.00 N ATOM 48 CA LYS A 21 -10.609 -2.436 -1.206 1.00 0.00 C ATOM 49 C LYS A 21 -9.210 -2.877 -0.811 1.00 0.00 C ATOM 50 O LYS A 21 -8.832 -4.029 -1.003 1.00 0.00 O ATOM 51 CB LYS A 21 -11.636 -3.393 -0.611 1.00 0.00 C ATOM 52 CG LYS A 21 -13.064 -3.087 -1.019 1.00 0.00 C ATOM 53 CD LYS A 21 -14.050 -3.909 -0.214 1.00 0.00 C ATOM 54 CE LYS A 21 -14.113 -3.442 1.232 1.00 0.00 C ATOM 55 NZ LYS A 21 -14.417 -1.988 1.334 1.00 0.00 N ATOM 0 H LYS A 21 -10.622 -3.247 -3.144 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.781 -1.435 -0.810 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.391 -4.410 -0.916 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.563 -3.360 0.476 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.267 -2.026 -0.874 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.194 -3.295 -2.081 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -15.040 -3.836 -0.665 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -13.762 -4.960 -0.246 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -14.876 -4.010 1.764 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -13.162 -3.649 1.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -14.813 -1.781 2.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -13.543 -1.440 1.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -15.107 -1.725 0.602 1.00 0.00 H new ATOM 69 N CYS A 22 -8.442 -1.961 -0.257 1.00 0.00 N ATOM 70 CA CYS A 22 -7.127 -2.305 0.248 1.00 0.00 C ATOM 71 C CYS A 22 -6.956 -1.816 1.678 1.00 0.00 C ATOM 72 O CYS A 22 -7.728 -0.980 2.156 1.00 0.00 O ATOM 73 CB CYS A 22 -6.032 -1.741 -0.657 1.00 0.00 C ATOM 74 SG CYS A 22 -5.787 -2.700 -2.187 1.00 0.00 S ATOM 0 H CYS A 22 -8.702 -0.981 -0.145 1.00 0.00 H new ATOM 0 HA CYS A 22 -7.036 -3.391 0.248 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -6.282 -0.713 -0.918 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.094 -1.710 -0.103 1.00 0.00 H new ATOM 79 N PHE A 23 -5.956 -2.356 2.359 1.00 0.00 N ATOM 80 CA PHE A 23 -5.722 -2.013 3.752 1.00 0.00 C ATOM 81 C PHE A 23 -5.024 -0.668 3.870 1.00 0.00 C ATOM 82 O PHE A 23 -3.972 -0.455 3.275 1.00 0.00 O ATOM 83 CB PHE A 23 -4.866 -3.086 4.432 1.00 0.00 C ATOM 84 CG PHE A 23 -5.512 -4.440 4.492 1.00 0.00 C ATOM 85 CD1 PHE A 23 -6.358 -4.769 5.538 1.00 0.00 C ATOM 86 CD2 PHE A 23 -5.267 -5.386 3.509 1.00 0.00 C ATOM 87 CE1 PHE A 23 -6.949 -6.016 5.602 1.00 0.00 C ATOM 88 CE2 PHE A 23 -5.856 -6.634 3.569 1.00 0.00 C ATOM 89 CZ PHE A 23 -6.698 -6.949 4.616 1.00 0.00 C ATOM 0 H PHE A 23 -5.297 -3.031 1.971 1.00 0.00 H new ATOM 0 HA PHE A 23 -6.692 -1.955 4.246 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.919 -3.171 3.900 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -4.634 -2.761 5.446 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.558 -4.043 6.312 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.609 -5.145 2.688 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.607 -6.261 6.423 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -5.658 -7.363 2.797 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.160 -7.924 4.664 1.00 0.00 H new ATOM 99 N THR A 24 -5.620 0.230 4.625 1.00 0.00 N ATOM 100 CA THR A 24 -4.991 1.495 4.944 1.00 0.00 C ATOM 101 C THR A 24 -4.954 1.662 6.456 1.00 0.00 C ATOM 102 O THR A 24 -5.982 1.546 7.129 1.00 0.00 O ATOM 103 CB THR A 24 -5.737 2.679 4.303 1.00 0.00 C ATOM 104 OG1 THR A 24 -5.852 2.476 2.887 1.00 0.00 O ATOM 105 CG2 THR A 24 -5.014 3.991 4.572 1.00 0.00 C ATOM 0 H THR A 24 -6.547 0.106 5.032 1.00 0.00 H new ATOM 0 HA THR A 24 -3.979 1.489 4.540 1.00 0.00 H new ATOM 0 HB THR A 24 -6.731 2.734 4.748 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.787 2.291 2.658 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.563 4.811 4.108 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.952 4.159 5.647 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.009 3.945 4.154 1.00 0.00 H new ATOM 113 N ARG A 25 -3.770 1.900 6.993 1.00 0.00 N ATOM 114 CA ARG A 25 -3.632 1.980 8.437 1.00 0.00 C ATOM 115 C ARG A 25 -3.818 3.409 8.919 1.00 0.00 C ATOM 116 O ARG A 25 -2.977 4.273 8.673 1.00 0.00 O ATOM 117 CB ARG A 25 -2.269 1.438 8.882 1.00 0.00 C ATOM 118 CG ARG A 25 -2.144 1.309 10.391 1.00 0.00 C ATOM 119 CD ARG A 25 -0.869 0.593 10.805 1.00 0.00 C ATOM 120 NE ARG A 25 0.320 1.425 10.634 1.00 0.00 N ATOM 121 CZ ARG A 25 0.985 1.976 11.651 1.00 0.00 C ATOM 122 NH1 ARG A 25 0.535 1.838 12.897 1.00 0.00 N ATOM 123 NH2 ARG A 25 2.093 2.675 11.422 1.00 0.00 N ATOM 0 H ARG A 25 -2.908 2.039 6.465 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.411 1.363 8.885 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.106 0.462 8.425 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.484 2.098 8.513 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.163 2.302 10.841 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.006 0.766 10.780 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.949 0.289 11.849 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.759 -0.317 10.216 1.00 0.00 H new ATOM 0 HE ARG A 25 0.660 1.593 9.687 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.319 1.310 13.075 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.045 2.260 13.673 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.435 2.790 10.468 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.601 3.096 12.200 1.00 0.00 H new ATOM 182 N ARG A 30 -4.554 -1.541 10.315 1.00 0.00 N ATOM 183 CA ARG A 30 -4.999 -1.366 8.939 1.00 0.00 C ATOM 184 C ARG A 30 -6.486 -1.655 8.780 1.00 0.00 C ATOM 185 O ARG A 30 -6.950 -2.762 9.043 1.00 0.00 O ATOM 186 CB ARG A 30 -4.206 -2.292 8.017 1.00 0.00 C ATOM 187 CG ARG A 30 -2.776 -2.515 8.475 1.00 0.00 C ATOM 188 CD ARG A 30 -2.531 -3.975 8.821 1.00 0.00 C ATOM 189 NE ARG A 30 -1.863 -4.126 10.109 1.00 0.00 N ATOM 190 CZ ARG A 30 -0.564 -4.372 10.260 1.00 0.00 C ATOM 191 NH1 ARG A 30 0.236 -4.432 9.202 1.00 0.00 N ATOM 192 NH2 ARG A 30 -0.065 -4.527 11.479 1.00 0.00 N ATOM 0 HA ARG A 30 -4.826 -0.324 8.669 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.715 -3.254 7.955 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.197 -1.871 7.012 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.087 -2.204 7.690 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.569 -1.893 9.345 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.482 -4.507 8.841 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -1.924 -4.436 8.041 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.431 -4.037 10.952 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.144 -4.289 8.266 1.00 0.00 H new ATOM 0 HH12 ARG A 30 1.231 -4.621 9.325 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.676 -4.457 12.293 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.930 -4.716 11.603 1.00 0.00 H new ATOM 206 N THR A 31 -7.222 -0.656 8.329 1.00 0.00 N ATOM 207 CA THR A 31 -8.631 -0.823 8.023 1.00 0.00 C ATOM 208 C THR A 31 -8.820 -0.988 6.517 1.00 0.00 C ATOM 209 O THR A 31 -8.087 -0.384 5.730 1.00 0.00 O ATOM 210 CB THR A 31 -9.451 0.383 8.516 1.00 0.00 C ATOM 211 OG1 THR A 31 -8.883 1.605 8.023 1.00 0.00 O ATOM 212 CG2 THR A 31 -9.499 0.421 10.037 1.00 0.00 C ATOM 0 H THR A 31 -6.865 0.285 8.166 1.00 0.00 H new ATOM 0 HA THR A 31 -8.986 -1.716 8.537 1.00 0.00 H new ATOM 0 HB THR A 31 -10.467 0.277 8.136 1.00 0.00 H new ATOM 0 HG1 THR A 31 -9.414 2.365 8.342 1.00 0.00 H new ATOM 0 HG21 THR A 31 -10.084 1.282 10.361 1.00 0.00 H new ATOM 0 HG22 THR A 31 -9.962 -0.493 10.409 1.00 0.00 H new ATOM 0 HG23 THR A 31 -8.486 0.501 10.431 1.00 0.00 H new ATOM 220 N VAL A 32 -9.777 -1.815 6.112 1.00 0.00 N ATOM 221 CA VAL A 32 -10.040 -1.993 4.691 1.00 0.00 C ATOM 222 C VAL A 32 -10.801 -0.788 4.148 1.00 0.00 C ATOM 223 O VAL A 32 -12.000 -0.632 4.391 1.00 0.00 O ATOM 224 CB VAL A 32 -10.856 -3.272 4.401 1.00 0.00 C ATOM 225 CG1 VAL A 32 -11.012 -3.472 2.904 1.00 0.00 C ATOM 226 CG2 VAL A 32 -10.210 -4.494 5.032 1.00 0.00 C ATOM 0 H VAL A 32 -10.372 -2.362 6.734 1.00 0.00 H new ATOM 0 HA VAL A 32 -9.073 -2.089 4.197 1.00 0.00 H new ATOM 0 HB VAL A 32 -11.843 -3.147 4.845 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -11.589 -4.377 2.716 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -11.531 -2.615 2.475 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -10.028 -3.567 2.445 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -10.808 -5.378 4.810 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -9.206 -4.624 4.628 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -10.151 -4.358 6.112 1.00 0.00 H new ATOM 236 N THR A 33 -10.103 0.050 3.402 1.00 0.00 N ATOM 237 CA THR A 33 -10.684 1.273 2.883 1.00 0.00 C ATOM 238 C THR A 33 -11.157 1.092 1.448 1.00 0.00 C ATOM 239 O THR A 33 -10.612 0.278 0.705 1.00 0.00 O ATOM 240 CB THR A 33 -9.674 2.432 2.940 1.00 0.00 C ATOM 241 OG1 THR A 33 -8.431 2.028 2.347 1.00 0.00 O ATOM 242 CG2 THR A 33 -9.439 2.878 4.376 1.00 0.00 C ATOM 0 H THR A 33 -9.128 -0.097 3.142 1.00 0.00 H new ATOM 0 HA THR A 33 -11.541 1.513 3.512 1.00 0.00 H new ATOM 0 HB THR A 33 -10.086 3.272 2.381 1.00 0.00 H new ATOM 0 HG1 THR A 33 -8.474 2.157 1.377 1.00 0.00 H new ATOM 0 HG21 THR A 33 -8.721 3.698 4.389 1.00 0.00 H new ATOM 0 HG22 THR A 33 -10.380 3.212 4.812 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.047 2.043 4.957 1.00 0.00 H new ATOM 250 N THR A 34 -12.194 1.824 1.075 1.00 0.00 N ATOM 251 CA THR A 34 -12.636 1.815 -0.304 1.00 0.00 C ATOM 252 C THR A 34 -11.900 2.906 -1.081 1.00 0.00 C ATOM 253 O THR A 34 -12.074 4.097 -0.827 1.00 0.00 O ATOM 254 CB THR A 34 -14.170 1.992 -0.404 1.00 0.00 C ATOM 255 OG1 THR A 34 -14.578 2.083 -1.771 1.00 0.00 O ATOM 256 CG2 THR A 34 -14.647 3.218 0.367 1.00 0.00 C ATOM 0 H THR A 34 -12.736 2.422 1.699 1.00 0.00 H new ATOM 0 HA THR A 34 -12.399 0.846 -0.744 1.00 0.00 H new ATOM 0 HB THR A 34 -14.629 1.112 0.047 1.00 0.00 H new ATOM 0 HG1 THR A 34 -15.551 2.193 -1.815 1.00 0.00 H new ATOM 0 HG21 THR A 34 -15.729 3.309 0.273 1.00 0.00 H new ATOM 0 HG22 THR A 34 -14.382 3.112 1.419 1.00 0.00 H new ATOM 0 HG23 THR A 34 -14.172 4.111 -0.039 1.00 0.00 H new ATOM 264 N CYS A 35 -11.051 2.487 -2.002 1.00 0.00 N ATOM 265 CA CYS A 35 -10.195 3.409 -2.728 1.00 0.00 C ATOM 266 C CYS A 35 -10.839 3.810 -4.053 1.00 0.00 C ATOM 267 O CYS A 35 -11.556 3.019 -4.666 1.00 0.00 O ATOM 268 CB CYS A 35 -8.826 2.761 -2.955 1.00 0.00 C ATOM 269 SG CYS A 35 -8.539 1.268 -1.938 1.00 0.00 S ATOM 0 H CYS A 35 -10.935 1.509 -2.266 1.00 0.00 H new ATOM 0 HA CYS A 35 -10.061 4.316 -2.139 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -8.730 2.496 -4.008 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -8.048 3.492 -2.738 1.00 0.00 H new ATOM 274 N ALA A 36 -10.586 5.044 -4.480 1.00 0.00 N ATOM 275 CA ALA A 36 -11.226 5.598 -5.670 1.00 0.00 C ATOM 276 C ALA A 36 -10.590 5.078 -6.959 1.00 0.00 C ATOM 277 O ALA A 36 -9.601 4.345 -6.925 1.00 0.00 O ATOM 278 CB ALA A 36 -11.168 7.117 -5.626 1.00 0.00 C ATOM 0 H ALA A 36 -9.939 5.682 -4.017 1.00 0.00 H new ATOM 0 HA ALA A 36 -12.266 5.272 -5.671 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -11.647 7.525 -6.516 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -11.688 7.475 -4.738 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -10.128 7.441 -5.593 1.00 0.00 H new ATOM 284 N GLU A 37 -11.163 5.492 -8.091 1.00 0.00 N ATOM 285 CA GLU A 37 -10.716 5.053 -9.411 1.00 0.00 C ATOM 286 C GLU A 37 -9.235 5.349 -9.628 1.00 0.00 C ATOM 287 O GLU A 37 -8.506 4.543 -10.211 1.00 0.00 O ATOM 288 CB GLU A 37 -11.540 5.757 -10.490 1.00 0.00 C ATOM 289 CG GLU A 37 -13.039 5.562 -10.341 1.00 0.00 C ATOM 290 CD GLU A 37 -13.444 4.106 -10.405 1.00 0.00 C ATOM 291 OE1 GLU A 37 -13.687 3.595 -11.514 1.00 0.00 O ATOM 292 OE2 GLU A 37 -13.516 3.456 -9.344 1.00 0.00 O ATOM 0 H GLU A 37 -11.950 6.141 -8.117 1.00 0.00 H new ATOM 0 HA GLU A 37 -10.858 3.974 -9.474 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -11.318 6.824 -10.466 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -11.231 5.389 -11.468 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -13.364 5.985 -9.390 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -13.554 6.114 -11.128 1.00 0.00 H new ATOM 299 N GLU A 38 -8.803 6.509 -9.155 1.00 0.00 N ATOM 300 CA GLU A 38 -7.415 6.927 -9.285 1.00 0.00 C ATOM 301 C GLU A 38 -6.486 5.962 -8.560 1.00 0.00 C ATOM 302 O GLU A 38 -5.371 5.689 -9.009 1.00 0.00 O ATOM 303 CB GLU A 38 -7.240 8.335 -8.733 1.00 0.00 C ATOM 304 CG GLU A 38 -7.789 8.474 -7.336 1.00 0.00 C ATOM 305 CD GLU A 38 -7.635 9.869 -6.777 1.00 0.00 C ATOM 306 OE1 GLU A 38 -6.585 10.147 -6.163 1.00 0.00 O ATOM 307 OE2 GLU A 38 -8.564 10.682 -6.957 1.00 0.00 O ATOM 0 H GLU A 38 -9.399 7.182 -8.674 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.154 6.922 -10.343 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.181 8.594 -8.732 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.741 9.046 -9.390 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.845 8.204 -7.338 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.281 7.767 -6.680 1.00 0.00 H new ATOM 314 N GLN A 39 -6.971 5.419 -7.456 1.00 0.00 N ATOM 315 CA GLN A 39 -6.145 4.591 -6.599 1.00 0.00 C ATOM 316 C GLN A 39 -6.337 3.120 -6.937 1.00 0.00 C ATOM 317 O GLN A 39 -6.741 2.329 -6.087 1.00 0.00 O ATOM 318 CB GLN A 39 -6.515 4.829 -5.137 1.00 0.00 C ATOM 319 CG GLN A 39 -6.630 6.295 -4.768 1.00 0.00 C ATOM 320 CD GLN A 39 -7.273 6.497 -3.414 1.00 0.00 C ATOM 321 OE1 GLN A 39 -8.495 6.595 -3.304 1.00 0.00 O ATOM 322 NE2 GLN A 39 -6.462 6.549 -2.374 1.00 0.00 N ATOM 0 H GLN A 39 -7.932 5.537 -7.134 1.00 0.00 H new ATOM 0 HA GLN A 39 -5.101 4.858 -6.760 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -7.464 4.335 -4.927 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -5.764 4.361 -4.501 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -5.638 6.746 -4.768 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -7.216 6.814 -5.527 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -5.454 6.464 -2.508 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -6.843 6.675 -1.436 1.00 0.00 H new ATOM 331 N THR A 40 -6.048 2.759 -8.176 1.00 0.00 N ATOM 332 CA THR A 40 -6.216 1.382 -8.615 1.00 0.00 C ATOM 333 C THR A 40 -5.001 0.527 -8.254 1.00 0.00 C ATOM 334 O THR A 40 -4.887 -0.627 -8.675 1.00 0.00 O ATOM 335 CB THR A 40 -6.483 1.321 -10.129 1.00 0.00 C ATOM 336 OG1 THR A 40 -6.022 2.530 -10.750 1.00 0.00 O ATOM 337 CG2 THR A 40 -7.965 1.133 -10.411 1.00 0.00 C ATOM 0 H THR A 40 -5.698 3.395 -8.893 1.00 0.00 H new ATOM 0 HA THR A 40 -7.081 0.974 -8.091 1.00 0.00 H new ATOM 0 HB THR A 40 -5.943 0.468 -10.540 1.00 0.00 H new ATOM 0 HG1 THR A 40 -6.703 3.228 -10.652 1.00 0.00 H new ATOM 0 HG21 THR A 40 -8.128 1.093 -11.488 1.00 0.00 H new ATOM 0 HG22 THR A 40 -8.307 0.203 -9.957 1.00 0.00 H new ATOM 0 HG23 THR A 40 -8.524 1.969 -9.990 1.00 0.00 H new ATOM 345 N ARG A 41 -4.085 1.112 -7.491 1.00 0.00 N ATOM 346 CA ARG A 41 -3.011 0.341 -6.886 1.00 0.00 C ATOM 347 C ARG A 41 -3.090 0.481 -5.380 1.00 0.00 C ATOM 348 O ARG A 41 -3.913 1.234 -4.853 1.00 0.00 O ATOM 349 CB ARG A 41 -1.620 0.783 -7.363 1.00 0.00 C ATOM 350 CG ARG A 41 -0.993 -0.136 -8.401 1.00 0.00 C ATOM 351 CD ARG A 41 -1.931 -0.411 -9.558 1.00 0.00 C ATOM 352 NE ARG A 41 -1.298 -1.204 -10.611 1.00 0.00 N ATOM 353 CZ ARG A 41 -1.948 -1.668 -11.679 1.00 0.00 C ATOM 354 NH1 ARG A 41 -3.248 -1.429 -11.821 1.00 0.00 N ATOM 355 NH2 ARG A 41 -1.297 -2.365 -12.605 1.00 0.00 N ATOM 0 H ARG A 41 -4.066 2.110 -7.279 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.142 -0.697 -7.191 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.694 1.787 -7.781 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -0.956 0.845 -6.501 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.076 0.316 -8.778 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.714 -1.078 -7.929 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -2.812 -0.937 -9.191 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -2.275 0.535 -9.976 1.00 0.00 H new ATOM 0 HE ARG A 41 -0.304 -1.414 -10.524 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -3.748 -0.891 -11.113 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -3.746 -1.784 -12.638 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -0.299 -2.546 -12.499 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -1.796 -2.719 -13.421 1.00 0.00 H new ATOM 369 N CYS A 42 -2.210 -0.208 -4.696 1.00 0.00 N ATOM 370 CA CYS A 42 -2.260 -0.201 -3.242 1.00 0.00 C ATOM 371 C CYS A 42 -0.860 -0.275 -2.668 1.00 0.00 C ATOM 372 O CYS A 42 -0.076 -1.137 -3.043 1.00 0.00 O ATOM 373 CB CYS A 42 -3.101 -1.375 -2.730 1.00 0.00 C ATOM 374 SG CYS A 42 -4.791 -1.432 -3.415 1.00 0.00 S ATOM 0 H CYS A 42 -1.464 -0.771 -5.104 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.725 0.730 -2.917 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.590 -2.307 -2.972 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.162 -1.318 -1.643 1.00 0.00 H new ATOM 379 N LEU A 43 -0.559 0.616 -1.744 1.00 0.00 N ATOM 380 CA LEU A 43 0.785 0.700 -1.207 1.00 0.00 C ATOM 381 C LEU A 43 0.953 -0.230 -0.014 1.00 0.00 C ATOM 382 O LEU A 43 0.078 -0.323 0.848 1.00 0.00 O ATOM 383 CB LEU A 43 1.092 2.130 -0.769 1.00 0.00 C ATOM 384 CG LEU A 43 2.459 2.689 -1.185 1.00 0.00 C ATOM 385 CD1 LEU A 43 2.856 3.853 -0.295 1.00 0.00 C ATOM 386 CD2 LEU A 43 3.538 1.616 -1.179 1.00 0.00 C ATOM 0 H LEU A 43 -1.220 1.287 -1.352 1.00 0.00 H new ATOM 0 HA LEU A 43 1.477 0.399 -1.994 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.318 2.784 -1.170 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.019 2.178 0.317 1.00 0.00 H new ATOM 0 HG LEU A 43 2.364 3.049 -2.209 1.00 0.00 H new ATOM 0 HD11 LEU A 43 3.828 4.235 -0.607 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.112 4.645 -0.378 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.914 3.516 0.740 1.00 0.00 H new ATOM 0 HD21 LEU A 43 4.489 2.055 -1.480 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.631 1.199 -0.176 1.00 0.00 H new ATOM 0 HD23 LEU A 43 3.267 0.824 -1.877 1.00 0.00 H new ATOM 398 N PHE A 44 2.071 -0.925 -0.004 1.00 0.00 N ATOM 399 CA PHE A 44 2.494 -1.709 1.138 1.00 0.00 C ATOM 400 C PHE A 44 3.993 -1.542 1.314 1.00 0.00 C ATOM 401 O PHE A 44 4.766 -2.004 0.478 1.00 0.00 O ATOM 402 CB PHE A 44 2.141 -3.189 0.936 1.00 0.00 C ATOM 403 CG PHE A 44 2.880 -4.145 1.842 1.00 0.00 C ATOM 404 CD1 PHE A 44 2.392 -4.460 3.101 1.00 0.00 C ATOM 405 CD2 PHE A 44 4.060 -4.742 1.419 1.00 0.00 C ATOM 406 CE1 PHE A 44 3.069 -5.352 3.916 1.00 0.00 C ATOM 407 CE2 PHE A 44 4.734 -5.635 2.225 1.00 0.00 C ATOM 408 CZ PHE A 44 4.241 -5.941 3.476 1.00 0.00 C ATOM 0 H PHE A 44 2.716 -0.962 -0.793 1.00 0.00 H new ATOM 0 HA PHE A 44 1.977 -1.361 2.032 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.070 -3.317 1.092 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.347 -3.459 -0.100 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.476 -4.006 3.449 1.00 0.00 H new ATOM 0 HD2 PHE A 44 4.456 -4.503 0.443 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.682 -5.588 4.896 1.00 0.00 H new ATOM 0 HE2 PHE A 44 5.647 -6.094 1.877 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.768 -6.638 4.110 1.00 0.00 H new ATOM 418 N VAL A 45 4.400 -0.839 2.355 1.00 0.00 N ATOM 419 CA VAL A 45 5.809 -0.743 2.665 1.00 0.00 C ATOM 420 C VAL A 45 6.067 -1.419 4.004 1.00 0.00 C ATOM 421 O VAL A 45 5.432 -1.090 5.004 1.00 0.00 O ATOM 422 CB VAL A 45 6.294 0.725 2.703 1.00 0.00 C ATOM 423 CG1 VAL A 45 7.805 0.790 2.875 1.00 0.00 C ATOM 424 CG2 VAL A 45 5.863 1.474 1.443 1.00 0.00 C ATOM 0 H VAL A 45 3.783 -0.334 2.990 1.00 0.00 H new ATOM 0 HA VAL A 45 6.370 -1.244 1.877 1.00 0.00 H new ATOM 0 HB VAL A 45 5.831 1.211 3.562 1.00 0.00 H new ATOM 0 HG11 VAL A 45 8.124 1.832 2.899 1.00 0.00 H new ATOM 0 HG12 VAL A 45 8.086 0.303 3.809 1.00 0.00 H new ATOM 0 HG13 VAL A 45 8.288 0.282 2.041 1.00 0.00 H new ATOM 0 HG21 VAL A 45 6.216 2.504 1.493 1.00 0.00 H new ATOM 0 HG22 VAL A 45 6.290 0.987 0.566 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.776 1.466 1.369 1.00 0.00 H new ATOM 434 N GLN A 46 6.966 -2.386 4.006 1.00 0.00 N ATOM 435 CA GLN A 46 7.277 -3.140 5.207 1.00 0.00 C ATOM 436 C GLN A 46 8.485 -2.522 5.921 1.00 0.00 C ATOM 437 O GLN A 46 9.584 -2.443 5.372 1.00 0.00 O ATOM 438 CB GLN A 46 7.473 -4.623 4.831 1.00 0.00 C ATOM 439 CG GLN A 46 8.762 -5.273 5.302 1.00 0.00 C ATOM 440 CD GLN A 46 8.742 -5.740 6.753 1.00 0.00 C ATOM 441 OE1 GLN A 46 7.913 -5.126 7.581 1.00 0.00 O flip ATOM 442 NE2 GLN A 46 9.453 -6.673 7.118 1.00 0.00 N flip ATOM 0 H GLN A 46 7.497 -2.669 3.183 1.00 0.00 H new ATOM 0 HA GLN A 46 6.453 -3.094 5.919 1.00 0.00 H new ATOM 0 HB2 GLN A 46 6.636 -5.192 5.235 1.00 0.00 H new ATOM 0 HB3 GLN A 46 7.423 -4.710 3.746 1.00 0.00 H new ATOM 0 HG2 GLN A 46 8.978 -6.128 4.661 1.00 0.00 H new ATOM 0 HG3 GLN A 46 9.580 -4.564 5.173 1.00 0.00 H new ATOM 0 HE21 GLN A 46 10.082 -7.125 6.454 1.00 0.00 H new ATOM 0 HE22 GLN A 46 9.415 -6.996 8.085 1.00 0.00 H new ATOM 451 N LEU A 47 8.243 -2.031 7.134 1.00 0.00 N ATOM 452 CA LEU A 47 9.278 -1.389 7.938 1.00 0.00 C ATOM 453 C LEU A 47 9.610 -2.268 9.142 1.00 0.00 C ATOM 454 O LEU A 47 8.779 -3.062 9.580 1.00 0.00 O ATOM 455 CB LEU A 47 8.816 -0.006 8.448 1.00 0.00 C ATOM 456 CG LEU A 47 8.489 1.067 7.399 1.00 0.00 C ATOM 457 CD1 LEU A 47 9.675 1.315 6.483 1.00 0.00 C ATOM 458 CD2 LEU A 47 7.259 0.708 6.593 1.00 0.00 C ATOM 0 H LEU A 47 7.329 -2.067 7.585 1.00 0.00 H new ATOM 0 HA LEU A 47 10.157 -1.255 7.307 1.00 0.00 H new ATOM 0 HB2 LEU A 47 7.929 -0.154 9.064 1.00 0.00 H new ATOM 0 HB3 LEU A 47 9.595 0.389 9.100 1.00 0.00 H new ATOM 0 HG LEU A 47 8.273 1.989 7.939 1.00 0.00 H new ATOM 0 HD11 LEU A 47 9.415 2.079 5.750 1.00 0.00 H new ATOM 0 HD12 LEU A 47 10.526 1.653 7.074 1.00 0.00 H new ATOM 0 HD13 LEU A 47 9.936 0.391 5.967 1.00 0.00 H new ATOM 0 HD21 LEU A 47 7.061 1.492 5.862 1.00 0.00 H new ATOM 0 HD22 LEU A 47 7.426 -0.237 6.076 1.00 0.00 H new ATOM 0 HD23 LEU A 47 6.403 0.610 7.260 1.00 0.00 H new ATOM 470 N PRO A 48 10.815 -2.122 9.714 1.00 0.00 N ATOM 471 CA PRO A 48 11.237 -2.884 10.898 1.00 0.00 C ATOM 472 C PRO A 48 10.588 -2.380 12.192 1.00 0.00 C ATOM 473 O PRO A 48 11.032 -2.715 13.289 1.00 0.00 O ATOM 474 CB PRO A 48 12.759 -2.664 10.954 1.00 0.00 C ATOM 475 CG PRO A 48 13.117 -1.959 9.688 1.00 0.00 C ATOM 476 CD PRO A 48 11.882 -1.233 9.247 1.00 0.00 C ATOM 0 HA PRO A 48 10.943 -3.930 10.819 1.00 0.00 H new ATOM 0 HB2 PRO A 48 13.036 -2.069 11.824 1.00 0.00 H new ATOM 0 HB3 PRO A 48 13.288 -3.613 11.036 1.00 0.00 H new ATOM 0 HG2 PRO A 48 13.940 -1.263 9.850 1.00 0.00 H new ATOM 0 HG3 PRO A 48 13.444 -2.668 8.927 1.00 0.00 H new ATOM 0 HD2 PRO A 48 11.811 -0.242 9.695 1.00 0.00 H new ATOM 0 HD3 PRO A 48 11.854 -1.097 8.166 1.00 0.00 H new ATOM 484 N TYR A 49 9.535 -1.580 12.056 1.00 0.00 N ATOM 485 CA TYR A 49 8.867 -1.005 13.225 1.00 0.00 C ATOM 486 C TYR A 49 7.358 -0.991 13.014 1.00 0.00 C ATOM 487 O TYR A 49 6.583 -1.349 13.896 1.00 0.00 O ATOM 488 CB TYR A 49 9.353 0.427 13.484 1.00 0.00 C ATOM 489 CG TYR A 49 10.829 0.541 13.799 1.00 0.00 C ATOM 490 CD1 TYR A 49 11.314 0.249 15.069 1.00 0.00 C ATOM 491 CD2 TYR A 49 11.737 0.942 12.826 1.00 0.00 C ATOM 492 CE1 TYR A 49 12.661 0.354 15.359 1.00 0.00 C ATOM 493 CE2 TYR A 49 13.085 1.048 13.109 1.00 0.00 C ATOM 494 CZ TYR A 49 13.542 0.753 14.377 1.00 0.00 C ATOM 495 OH TYR A 49 14.883 0.858 14.663 1.00 0.00 O ATOM 0 H TYR A 49 9.127 -1.315 11.159 1.00 0.00 H new ATOM 0 HA TYR A 49 9.111 -1.623 14.089 1.00 0.00 H new ATOM 0 HB2 TYR A 49 9.133 1.036 12.607 1.00 0.00 H new ATOM 0 HB3 TYR A 49 8.784 0.846 14.314 1.00 0.00 H new ATOM 0 HD1 TYR A 49 10.627 -0.065 15.841 1.00 0.00 H new ATOM 0 HD2 TYR A 49 11.383 1.174 11.833 1.00 0.00 H new ATOM 0 HE1 TYR A 49 13.022 0.124 16.351 1.00 0.00 H new ATOM 0 HE2 TYR A 49 13.778 1.360 12.341 1.00 0.00 H new ATOM 0 HH TYR A 49 15.366 1.150 13.862 1.00 0.00 H new ATOM 505 N SER A 50 6.953 -0.549 11.835 1.00 0.00 N ATOM 506 CA SER A 50 5.548 -0.514 11.460 1.00 0.00 C ATOM 507 C SER A 50 5.434 -0.782 9.968 1.00 0.00 C ATOM 508 O SER A 50 6.374 -1.286 9.367 1.00 0.00 O ATOM 509 CB SER A 50 4.940 0.845 11.813 1.00 0.00 C ATOM 510 OG SER A 50 5.031 1.099 13.203 1.00 0.00 O ATOM 0 H SER A 50 7.586 -0.205 11.113 1.00 0.00 H new ATOM 0 HA SER A 50 4.999 -1.279 12.008 1.00 0.00 H new ATOM 0 HB2 SER A 50 5.456 1.632 11.262 1.00 0.00 H new ATOM 0 HB3 SER A 50 3.895 0.871 11.503 1.00 0.00 H new ATOM 0 HG SER A 50 4.637 1.974 13.402 1.00 0.00 H new ATOM 516 N GLU A 51 4.298 -0.461 9.368 1.00 0.00 N ATOM 517 CA GLU A 51 4.148 -0.673 7.935 1.00 0.00 C ATOM 518 C GLU A 51 3.339 0.448 7.299 1.00 0.00 C ATOM 519 O GLU A 51 2.501 1.077 7.954 1.00 0.00 O ATOM 520 CB GLU A 51 3.465 -2.017 7.664 1.00 0.00 C ATOM 521 CG GLU A 51 4.259 -3.222 8.138 1.00 0.00 C ATOM 522 CD GLU A 51 3.422 -4.479 8.191 1.00 0.00 C ATOM 523 OE1 GLU A 51 3.341 -5.189 7.175 1.00 0.00 O ATOM 524 OE2 GLU A 51 2.835 -4.756 9.258 1.00 0.00 O ATOM 0 H GLU A 51 3.484 -0.062 9.836 1.00 0.00 H new ATOM 0 HA GLU A 51 5.144 -0.678 7.492 1.00 0.00 H new ATOM 0 HB2 GLU A 51 2.491 -2.022 8.152 1.00 0.00 H new ATOM 0 HB3 GLU A 51 3.285 -2.112 6.593 1.00 0.00 H new ATOM 0 HG2 GLU A 51 5.106 -3.381 7.471 1.00 0.00 H new ATOM 0 HG3 GLU A 51 4.667 -3.018 9.128 1.00 0.00 H new ATOM 531 N ILE A 52 3.607 0.693 6.024 1.00 0.00 N ATOM 532 CA ILE A 52 2.870 1.690 5.261 1.00 0.00 C ATOM 533 C ILE A 52 1.875 1.012 4.350 1.00 0.00 C ATOM 534 O ILE A 52 2.242 0.461 3.317 1.00 0.00 O ATOM 535 CB ILE A 52 3.796 2.560 4.396 1.00 0.00 C ATOM 536 CG1 ILE A 52 4.908 3.131 5.260 1.00 0.00 C ATOM 537 CG2 ILE A 52 3.006 3.675 3.722 1.00 0.00 C ATOM 538 CD1 ILE A 52 5.943 3.927 4.492 1.00 0.00 C ATOM 0 H ILE A 52 4.334 0.212 5.494 1.00 0.00 H new ATOM 0 HA ILE A 52 2.364 2.330 5.984 1.00 0.00 H new ATOM 0 HB ILE A 52 4.238 1.944 3.613 1.00 0.00 H new ATOM 0 HG12 ILE A 52 4.467 3.771 6.024 1.00 0.00 H new ATOM 0 HG13 ILE A 52 5.407 2.312 5.779 1.00 0.00 H new ATOM 0 HG21 ILE A 52 3.678 4.281 3.114 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.234 3.241 3.087 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.540 4.302 4.482 1.00 0.00 H new ATOM 0 HD11 ILE A 52 6.701 4.299 5.181 1.00 0.00 H new ATOM 0 HD12 ILE A 52 6.414 3.287 3.746 1.00 0.00 H new ATOM 0 HD13 ILE A 52 5.460 4.768 3.995 1.00 0.00 H new ATOM 550 N GLN A 53 0.626 1.033 4.747 1.00 0.00 N ATOM 551 CA GLN A 53 -0.401 0.442 3.919 1.00 0.00 C ATOM 552 C GLN A 53 -1.486 1.466 3.632 1.00 0.00 C ATOM 553 O GLN A 53 -1.988 2.126 4.546 1.00 0.00 O ATOM 554 CB GLN A 53 -0.975 -0.806 4.595 1.00 0.00 C ATOM 555 CG GLN A 53 0.054 -1.917 4.755 1.00 0.00 C ATOM 556 CD GLN A 53 -0.473 -3.113 5.520 1.00 0.00 C ATOM 557 OE1 GLN A 53 -0.366 -3.178 6.740 1.00 0.00 O ATOM 558 NE2 GLN A 53 -1.029 -4.077 4.809 1.00 0.00 N ATOM 0 H GLN A 53 0.298 1.444 5.621 1.00 0.00 H new ATOM 0 HA GLN A 53 0.035 0.134 2.969 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -1.366 -0.535 5.576 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -1.815 -1.177 4.008 1.00 0.00 H new ATOM 0 HG2 GLN A 53 0.385 -2.242 3.768 1.00 0.00 H new ATOM 0 HG3 GLN A 53 0.929 -1.521 5.270 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -1.100 -3.987 3.795 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -1.387 -4.912 5.273 1.00 0.00 H new ATOM 567 N GLU A 54 -1.829 1.583 2.356 1.00 0.00 N ATOM 568 CA GLU A 54 -2.790 2.571 1.881 1.00 0.00 C ATOM 569 C GLU A 54 -3.173 2.270 0.439 1.00 0.00 C ATOM 570 O GLU A 54 -2.530 1.449 -0.215 1.00 0.00 O ATOM 571 CB GLU A 54 -2.195 3.983 1.962 1.00 0.00 C ATOM 572 CG GLU A 54 -0.773 4.096 1.434 1.00 0.00 C ATOM 573 CD GLU A 54 -0.259 5.516 1.512 1.00 0.00 C ATOM 574 OE1 GLU A 54 -1.091 6.447 1.603 1.00 0.00 O ATOM 575 OE2 GLU A 54 0.963 5.717 1.417 1.00 0.00 O ATOM 0 H GLU A 54 -1.447 0.993 1.617 1.00 0.00 H new ATOM 0 HA GLU A 54 -3.676 2.521 2.514 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -2.833 4.666 1.401 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -2.211 4.312 3.001 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -0.118 3.440 2.008 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.740 3.753 0.400 1.00 0.00 H new ATOM 582 N CYS A 55 -4.215 2.917 -0.061 1.00 0.00 N ATOM 583 CA CYS A 55 -4.510 2.819 -1.483 1.00 0.00 C ATOM 584 C CYS A 55 -3.797 3.947 -2.213 1.00 0.00 C ATOM 585 O CYS A 55 -4.031 5.127 -1.943 1.00 0.00 O ATOM 586 CB CYS A 55 -6.012 2.881 -1.765 1.00 0.00 C ATOM 587 SG CYS A 55 -7.027 1.810 -0.702 1.00 0.00 S ATOM 0 H CYS A 55 -4.855 3.500 0.478 1.00 0.00 H new ATOM 0 HA CYS A 55 -4.156 1.851 -1.839 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -6.348 3.911 -1.647 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -6.185 2.606 -2.806 1.00 0.00 H new ATOM 592 N LYS A 56 -2.919 3.588 -3.127 1.00 0.00 N ATOM 593 CA LYS A 56 -2.100 4.588 -3.783 1.00 0.00 C ATOM 594 C LYS A 56 -2.337 4.534 -5.278 1.00 0.00 C ATOM 595 O LYS A 56 -2.478 3.453 -5.839 1.00 0.00 O ATOM 596 CB LYS A 56 -0.627 4.334 -3.461 1.00 0.00 C ATOM 597 CG LYS A 56 0.277 5.530 -3.715 1.00 0.00 C ATOM 598 CD LYS A 56 -0.178 6.754 -2.936 1.00 0.00 C ATOM 599 CE LYS A 56 -0.401 6.429 -1.466 1.00 0.00 C ATOM 600 NZ LYS A 56 -0.729 7.636 -0.659 1.00 0.00 N ATOM 0 H LYS A 56 -2.755 2.628 -3.429 1.00 0.00 H new ATOM 0 HA LYS A 56 -2.369 5.581 -3.422 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -0.540 4.041 -2.415 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.275 3.492 -4.058 1.00 0.00 H new ATOM 0 HG2 LYS A 56 1.300 5.279 -3.434 1.00 0.00 H new ATOM 0 HG3 LYS A 56 0.286 5.759 -4.781 1.00 0.00 H new ATOM 0 HD2 LYS A 56 0.569 7.542 -3.026 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -1.101 7.139 -3.369 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -1.211 5.705 -1.376 1.00 0.00 H new ATOM 0 HE3 LYS A 56 0.495 5.958 -1.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.239 7.350 0.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 0.149 8.126 -0.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -1.327 8.276 -1.219 1.00 0.00 H new ATOM 614 N THR A 57 -2.400 5.687 -5.916 1.00 0.00 N ATOM 615 CA THR A 57 -2.652 5.710 -7.342 1.00 0.00 C ATOM 616 C THR A 57 -1.498 5.041 -8.083 1.00 0.00 C ATOM 617 O THR A 57 -0.351 5.105 -7.636 1.00 0.00 O ATOM 618 CB THR A 57 -2.866 7.145 -7.852 1.00 0.00 C ATOM 619 OG1 THR A 57 -1.636 7.876 -7.806 1.00 0.00 O ATOM 620 CG2 THR A 57 -3.904 7.869 -7.010 1.00 0.00 C ATOM 0 H THR A 57 -2.283 6.602 -5.480 1.00 0.00 H new ATOM 0 HA THR A 57 -3.570 5.155 -7.536 1.00 0.00 H new ATOM 0 HB THR A 57 -3.220 7.085 -8.881 1.00 0.00 H new ATOM 0 HG1 THR A 57 -1.785 8.787 -8.135 1.00 0.00 H new ATOM 0 HG21 THR A 57 -4.038 8.882 -7.390 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.852 7.333 -7.061 1.00 0.00 H new ATOM 0 HG23 THR A 57 -3.567 7.912 -5.974 1.00 0.00 H new ATOM 628 N VAL A 58 -1.814 4.391 -9.197 1.00 0.00 N ATOM 629 CA VAL A 58 -0.856 3.545 -9.913 1.00 0.00 C ATOM 630 C VAL A 58 0.464 4.278 -10.198 1.00 0.00 C ATOM 631 O VAL A 58 1.541 3.763 -9.909 1.00 0.00 O ATOM 632 CB VAL A 58 -1.439 3.061 -11.259 1.00 0.00 C ATOM 633 CG1 VAL A 58 -0.514 2.051 -11.923 1.00 0.00 C ATOM 634 CG2 VAL A 58 -2.829 2.477 -11.070 1.00 0.00 C ATOM 0 H VAL A 58 -2.736 4.433 -9.631 1.00 0.00 H new ATOM 0 HA VAL A 58 -0.658 2.694 -9.261 1.00 0.00 H new ATOM 0 HB VAL A 58 -1.522 3.926 -11.918 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -0.948 1.727 -12.869 1.00 0.00 H new ATOM 0 HG12 VAL A 58 0.456 2.513 -12.109 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -0.386 1.189 -11.268 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -3.217 2.144 -12.032 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -2.778 1.630 -10.386 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -3.490 3.238 -10.656 1.00 0.00 H new ATOM 644 N GLN A 59 0.372 5.481 -10.758 1.00 0.00 N ATOM 645 CA GLN A 59 1.538 6.220 -11.146 1.00 0.00 C ATOM 646 C GLN A 59 2.416 6.570 -9.945 1.00 0.00 C ATOM 647 O GLN A 59 3.627 6.332 -9.955 1.00 0.00 O ATOM 648 CB GLN A 59 1.069 7.474 -11.871 1.00 0.00 C ATOM 649 CG GLN A 59 0.398 8.508 -10.976 1.00 0.00 C ATOM 650 CD GLN A 59 0.116 9.811 -11.691 1.00 0.00 C ATOM 651 OE1 GLN A 59 -0.944 9.989 -12.287 1.00 0.00 O ATOM 652 NE2 GLN A 59 1.061 10.735 -11.628 1.00 0.00 N ATOM 0 H GLN A 59 -0.511 5.955 -10.948 1.00 0.00 H new ATOM 0 HA GLN A 59 2.158 5.611 -11.804 1.00 0.00 H new ATOM 0 HB2 GLN A 59 1.926 7.937 -12.361 1.00 0.00 H new ATOM 0 HB3 GLN A 59 0.371 7.185 -12.657 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -0.538 8.099 -10.595 1.00 0.00 H new ATOM 0 HG3 GLN A 59 1.035 8.703 -10.114 1.00 0.00 H new ATOM 0 HE21 GLN A 59 1.926 10.546 -11.122 1.00 0.00 H new ATOM 0 HE22 GLN A 59 0.924 11.637 -12.085 1.00 0.00 H new ATOM 661 N GLN A 60 1.795 7.101 -8.899 1.00 0.00 N ATOM 662 CA GLN A 60 2.534 7.537 -7.734 1.00 0.00 C ATOM 663 C GLN A 60 3.087 6.331 -7.005 1.00 0.00 C ATOM 664 O GLN A 60 4.199 6.361 -6.525 1.00 0.00 O ATOM 665 CB GLN A 60 1.638 8.346 -6.786 1.00 0.00 C ATOM 666 CG GLN A 60 0.883 9.498 -7.446 1.00 0.00 C ATOM 667 CD GLN A 60 1.578 10.846 -7.328 1.00 0.00 C ATOM 668 OE1 GLN A 60 2.894 10.861 -7.401 1.00 0.00 O flip ATOM 669 NE2 GLN A 60 0.917 11.876 -7.214 1.00 0.00 N flip ATOM 0 H GLN A 60 0.786 7.237 -8.839 1.00 0.00 H new ATOM 0 HA GLN A 60 3.352 8.177 -8.064 1.00 0.00 H new ATOM 0 HB2 GLN A 60 0.915 7.671 -6.328 1.00 0.00 H new ATOM 0 HB3 GLN A 60 2.254 8.747 -5.981 1.00 0.00 H new ATOM 0 HG2 GLN A 60 0.740 9.267 -8.501 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -0.108 9.572 -6.998 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -0.100 11.826 -7.160 1.00 0.00 H new ATOM 0 HE22 GLN A 60 1.386 12.781 -7.173 1.00 0.00 H new ATOM 678 N CYS A 61 2.311 5.256 -6.944 1.00 0.00 N ATOM 679 CA CYS A 61 2.751 4.058 -6.238 1.00 0.00 C ATOM 680 C CYS A 61 4.022 3.505 -6.871 1.00 0.00 C ATOM 681 O CYS A 61 4.853 2.930 -6.183 1.00 0.00 O ATOM 682 CB CYS A 61 1.668 2.975 -6.235 1.00 0.00 C ATOM 683 SG CYS A 61 1.739 1.840 -7.663 1.00 0.00 S ATOM 0 H CYS A 61 1.386 5.188 -7.368 1.00 0.00 H new ATOM 0 HA CYS A 61 2.952 4.344 -5.206 1.00 0.00 H new ATOM 0 HB2 CYS A 61 1.755 2.393 -5.318 1.00 0.00 H new ATOM 0 HB3 CYS A 61 0.690 3.455 -6.216 1.00 0.00 H new ATOM 688 N ALA A 62 4.152 3.658 -8.185 1.00 0.00 N ATOM 689 CA ALA A 62 5.352 3.211 -8.872 1.00 0.00 C ATOM 690 C ALA A 62 6.556 4.025 -8.423 1.00 0.00 C ATOM 691 O ALA A 62 7.596 3.473 -8.066 1.00 0.00 O ATOM 692 CB ALA A 62 5.171 3.328 -10.376 1.00 0.00 C ATOM 0 H ALA A 62 3.448 4.084 -8.788 1.00 0.00 H new ATOM 0 HA ALA A 62 5.526 2.165 -8.620 1.00 0.00 H new ATOM 0 HB1 ALA A 62 6.077 2.990 -10.879 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.330 2.710 -10.690 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.976 4.368 -10.639 1.00 0.00 H new ATOM 698 N GLU A 63 6.388 5.338 -8.400 1.00 0.00 N ATOM 699 CA GLU A 63 7.482 6.237 -8.073 1.00 0.00 C ATOM 700 C GLU A 63 7.825 6.167 -6.576 1.00 0.00 C ATOM 701 O GLU A 63 8.998 6.200 -6.195 1.00 0.00 O ATOM 702 CB GLU A 63 7.117 7.650 -8.521 1.00 0.00 C ATOM 703 CG GLU A 63 6.190 8.366 -7.582 1.00 0.00 C ATOM 704 CD GLU A 63 5.623 9.630 -8.185 1.00 0.00 C ATOM 705 OE1 GLU A 63 4.626 9.527 -8.933 1.00 0.00 O ATOM 706 OE2 GLU A 63 6.162 10.721 -7.916 1.00 0.00 O ATOM 0 H GLU A 63 5.504 5.804 -8.604 1.00 0.00 H new ATOM 0 HA GLU A 63 8.382 5.931 -8.606 1.00 0.00 H new ATOM 0 HB2 GLU A 63 8.031 8.234 -8.629 1.00 0.00 H new ATOM 0 HB3 GLU A 63 6.653 7.600 -9.506 1.00 0.00 H new ATOM 0 HG2 GLU A 63 5.373 7.700 -7.305 1.00 0.00 H new ATOM 0 HG3 GLU A 63 6.725 8.612 -6.665 1.00 0.00 H new ATOM 713 N VAL A 64 6.801 6.014 -5.739 1.00 0.00 N ATOM 714 CA VAL A 64 6.992 5.872 -4.329 1.00 0.00 C ATOM 715 C VAL A 64 7.526 4.481 -3.998 1.00 0.00 C ATOM 716 O VAL A 64 8.179 4.269 -2.978 1.00 0.00 O ATOM 717 CB VAL A 64 5.670 6.130 -3.600 1.00 0.00 C ATOM 718 CG1 VAL A 64 5.067 7.470 -3.990 1.00 0.00 C ATOM 719 CG2 VAL A 64 4.708 5.002 -3.828 1.00 0.00 C ATOM 0 H VAL A 64 5.825 5.987 -6.035 1.00 0.00 H new ATOM 0 HA VAL A 64 7.728 6.604 -3.996 1.00 0.00 H new ATOM 0 HB VAL A 64 5.881 6.177 -2.532 1.00 0.00 H new ATOM 0 HG11 VAL A 64 4.130 7.618 -3.453 1.00 0.00 H new ATOM 0 HG12 VAL A 64 5.762 8.270 -3.734 1.00 0.00 H new ATOM 0 HG13 VAL A 64 4.876 7.485 -5.063 1.00 0.00 H new ATOM 0 HG21 VAL A 64 3.776 5.206 -3.301 1.00 0.00 H new ATOM 0 HG22 VAL A 64 4.508 4.905 -4.895 1.00 0.00 H new ATOM 0 HG23 VAL A 64 5.140 4.074 -3.454 1.00 0.00 H new ATOM 729 N LEU A 65 7.208 3.521 -4.848 1.00 0.00 N ATOM 730 CA LEU A 65 7.748 2.189 -4.696 1.00 0.00 C ATOM 731 C LEU A 65 9.261 2.257 -4.752 1.00 0.00 C ATOM 732 O LEU A 65 9.949 1.736 -3.879 1.00 0.00 O ATOM 733 CB LEU A 65 7.232 1.262 -5.799 1.00 0.00 C ATOM 734 CG LEU A 65 7.690 -0.188 -5.693 1.00 0.00 C ATOM 735 CD1 LEU A 65 7.171 -0.809 -4.415 1.00 0.00 C ATOM 736 CD2 LEU A 65 7.223 -0.990 -6.891 1.00 0.00 C ATOM 0 H LEU A 65 6.582 3.641 -5.645 1.00 0.00 H new ATOM 0 HA LEU A 65 7.428 1.787 -3.735 1.00 0.00 H new ATOM 0 HB2 LEU A 65 6.142 1.284 -5.790 1.00 0.00 H new ATOM 0 HB3 LEU A 65 7.551 1.658 -6.763 1.00 0.00 H new ATOM 0 HG LEU A 65 8.780 -0.201 -5.676 1.00 0.00 H new ATOM 0 HD11 LEU A 65 7.505 -1.845 -4.352 1.00 0.00 H new ATOM 0 HD12 LEU A 65 7.552 -0.252 -3.559 1.00 0.00 H new ATOM 0 HD13 LEU A 65 6.081 -0.779 -4.412 1.00 0.00 H new ATOM 0 HD21 LEU A 65 7.562 -2.021 -6.793 1.00 0.00 H new ATOM 0 HD22 LEU A 65 6.134 -0.969 -6.941 1.00 0.00 H new ATOM 0 HD23 LEU A 65 7.636 -0.557 -7.802 1.00 0.00 H new ATOM 748 N GLU A 66 9.771 2.936 -5.765 1.00 0.00 N ATOM 749 CA GLU A 66 11.202 2.989 -5.981 1.00 0.00 C ATOM 750 C GLU A 66 11.908 3.888 -4.984 1.00 0.00 C ATOM 751 O GLU A 66 13.051 3.618 -4.616 1.00 0.00 O ATOM 752 CB GLU A 66 11.519 3.420 -7.412 1.00 0.00 C ATOM 753 CG GLU A 66 10.902 2.518 -8.467 1.00 0.00 C ATOM 754 CD GLU A 66 11.201 2.983 -9.878 1.00 0.00 C ATOM 755 OE1 GLU A 66 10.537 3.932 -10.344 1.00 0.00 O ATOM 756 OE2 GLU A 66 12.102 2.398 -10.517 1.00 0.00 O ATOM 0 H GLU A 66 9.217 3.455 -6.446 1.00 0.00 H new ATOM 0 HA GLU A 66 11.582 1.979 -5.824 1.00 0.00 H new ATOM 0 HB2 GLU A 66 11.163 4.439 -7.563 1.00 0.00 H new ATOM 0 HB3 GLU A 66 12.600 3.437 -7.547 1.00 0.00 H new ATOM 0 HG2 GLU A 66 11.276 1.503 -8.336 1.00 0.00 H new ATOM 0 HG3 GLU A 66 9.822 2.481 -8.322 1.00 0.00 H new ATOM 763 N GLU A 67 11.243 4.939 -4.535 1.00 0.00 N ATOM 764 CA GLU A 67 11.863 5.842 -3.592 1.00 0.00 C ATOM 765 C GLU A 67 12.212 5.091 -2.301 1.00 0.00 C ATOM 766 O GLU A 67 13.315 5.226 -1.776 1.00 0.00 O ATOM 767 CB GLU A 67 10.940 7.014 -3.310 1.00 0.00 C ATOM 768 CG GLU A 67 9.714 6.576 -2.609 1.00 0.00 C ATOM 769 CD GLU A 67 8.819 7.724 -2.187 1.00 0.00 C ATOM 770 OE1 GLU A 67 8.163 8.322 -3.060 1.00 0.00 O ATOM 771 OE2 GLU A 67 8.785 8.030 -0.977 1.00 0.00 O ATOM 0 H GLU A 67 10.290 5.182 -4.805 1.00 0.00 H new ATOM 0 HA GLU A 67 12.786 6.233 -4.020 1.00 0.00 H new ATOM 0 HB2 GLU A 67 11.463 7.754 -2.704 1.00 0.00 H new ATOM 0 HB3 GLU A 67 10.671 7.502 -4.247 1.00 0.00 H new ATOM 0 HG2 GLU A 67 9.151 5.907 -3.260 1.00 0.00 H new ATOM 0 HG3 GLU A 67 9.995 6.001 -1.727 1.00 0.00 H new ATOM 778 N VAL A 68 11.272 4.278 -1.812 1.00 0.00 N ATOM 779 CA VAL A 68 11.503 3.527 -0.585 1.00 0.00 C ATOM 780 C VAL A 68 12.341 2.269 -0.828 1.00 0.00 C ATOM 781 O VAL A 68 13.121 1.866 0.036 1.00 0.00 O ATOM 782 CB VAL A 68 10.183 3.148 0.128 1.00 0.00 C ATOM 783 CG1 VAL A 68 9.432 4.399 0.558 1.00 0.00 C ATOM 784 CG2 VAL A 68 9.303 2.278 -0.757 1.00 0.00 C ATOM 0 H VAL A 68 10.359 4.127 -2.242 1.00 0.00 H new ATOM 0 HA VAL A 68 12.065 4.194 0.069 1.00 0.00 H new ATOM 0 HB VAL A 68 10.439 2.569 1.016 1.00 0.00 H new ATOM 0 HG11 VAL A 68 8.506 4.114 1.058 1.00 0.00 H new ATOM 0 HG12 VAL A 68 10.051 4.977 1.244 1.00 0.00 H new ATOM 0 HG13 VAL A 68 9.200 5.003 -0.319 1.00 0.00 H new ATOM 0 HG21 VAL A 68 8.384 2.030 -0.225 1.00 0.00 H new ATOM 0 HG22 VAL A 68 9.059 2.819 -1.671 1.00 0.00 H new ATOM 0 HG23 VAL A 68 9.835 1.361 -1.009 1.00 0.00 H new ATOM 794 N THR A 69 12.199 1.652 -2.001 1.00 0.00 N ATOM 795 CA THR A 69 12.939 0.433 -2.280 1.00 0.00 C ATOM 796 C THR A 69 14.411 0.729 -2.539 1.00 0.00 C ATOM 797 O THR A 69 15.271 -0.123 -2.315 1.00 0.00 O ATOM 798 CB THR A 69 12.343 -0.350 -3.462 1.00 0.00 C ATOM 799 OG1 THR A 69 12.165 0.510 -4.589 1.00 0.00 O ATOM 800 CG2 THR A 69 11.016 -0.990 -3.079 1.00 0.00 C ATOM 0 H THR A 69 11.591 1.971 -2.755 1.00 0.00 H new ATOM 0 HA THR A 69 12.856 -0.191 -1.390 1.00 0.00 H new ATOM 0 HB THR A 69 13.042 -1.143 -3.728 1.00 0.00 H new ATOM 0 HG1 THR A 69 11.230 0.801 -4.634 1.00 0.00 H new ATOM 0 HG21 THR A 69 10.616 -1.537 -3.933 1.00 0.00 H new ATOM 0 HG22 THR A 69 11.170 -1.677 -2.247 1.00 0.00 H new ATOM 0 HG23 THR A 69 10.310 -0.214 -2.783 1.00 0.00 H new ATOM 808 N ALA A 70 14.702 1.950 -2.986 1.00 0.00 N ATOM 809 CA ALA A 70 16.087 2.364 -3.174 1.00 0.00 C ATOM 810 C ALA A 70 16.776 2.531 -1.825 1.00 0.00 C ATOM 811 O ALA A 70 18.000 2.483 -1.728 1.00 0.00 O ATOM 812 CB ALA A 70 16.157 3.657 -3.975 1.00 0.00 C ATOM 0 H ALA A 70 14.007 2.659 -3.221 1.00 0.00 H new ATOM 0 HA ALA A 70 16.607 1.588 -3.735 1.00 0.00 H new ATOM 0 HB1 ALA A 70 17.199 3.949 -4.104 1.00 0.00 H new ATOM 0 HB2 ALA A 70 15.699 3.505 -4.952 1.00 0.00 H new ATOM 0 HB3 ALA A 70 15.623 4.444 -3.443 1.00 0.00 H new ATOM 818 N ILE A 71 15.971 2.722 -0.783 1.00 0.00 N ATOM 819 CA ILE A 71 16.483 2.819 0.578 1.00 0.00 C ATOM 820 C ILE A 71 16.700 1.418 1.142 1.00 0.00 C ATOM 821 O ILE A 71 17.431 1.224 2.114 1.00 0.00 O ATOM 822 CB ILE A 71 15.506 3.590 1.498 1.00 0.00 C ATOM 823 CG1 ILE A 71 14.990 4.849 0.797 1.00 0.00 C ATOM 824 CG2 ILE A 71 16.186 3.960 2.810 1.00 0.00 C ATOM 825 CD1 ILE A 71 13.945 5.609 1.589 1.00 0.00 C ATOM 0 H ILE A 71 14.958 2.813 -0.858 1.00 0.00 H new ATOM 0 HA ILE A 71 17.426 3.365 0.544 1.00 0.00 H new ATOM 0 HB ILE A 71 14.658 2.941 1.717 1.00 0.00 H new ATOM 0 HG12 ILE A 71 15.832 5.512 0.596 1.00 0.00 H new ATOM 0 HG13 ILE A 71 14.567 4.568 -0.168 1.00 0.00 H new ATOM 0 HG21 ILE A 71 15.484 4.501 3.444 1.00 0.00 H new ATOM 0 HG22 ILE A 71 16.510 3.053 3.320 1.00 0.00 H new ATOM 0 HG23 ILE A 71 17.051 4.591 2.606 1.00 0.00 H new ATOM 0 HD11 ILE A 71 13.630 6.487 1.026 1.00 0.00 H new ATOM 0 HD12 ILE A 71 13.084 4.965 1.768 1.00 0.00 H new ATOM 0 HD13 ILE A 71 14.368 5.922 2.543 1.00 0.00 H new ATOM 837 N GLY A 72 16.061 0.442 0.510 1.00 0.00 N ATOM 838 CA GLY A 72 16.182 -0.926 0.968 1.00 0.00 C ATOM 839 C GLY A 72 14.934 -1.403 1.682 1.00 0.00 C ATOM 840 O GLY A 72 14.924 -2.479 2.276 1.00 0.00 O ATOM 0 H GLY A 72 15.465 0.573 -0.307 1.00 0.00 H new ATOM 0 HA2 GLY A 72 16.382 -1.576 0.116 1.00 0.00 H new ATOM 0 HA3 GLY A 72 17.037 -1.008 1.640 1.00 0.00 H new ATOM 844 N TYR A 73 13.877 -0.602 1.622 1.00 0.00 N ATOM 845 CA TYR A 73 12.637 -0.935 2.291 1.00 0.00 C ATOM 846 C TYR A 73 11.709 -1.746 1.391 1.00 0.00 C ATOM 847 O TYR A 73 11.364 -1.320 0.288 1.00 0.00 O ATOM 848 CB TYR A 73 11.932 0.334 2.764 1.00 0.00 C ATOM 849 CG TYR A 73 12.582 0.971 3.971 1.00 0.00 C ATOM 850 CD1 TYR A 73 12.782 0.241 5.135 1.00 0.00 C ATOM 851 CD2 TYR A 73 12.988 2.299 3.951 1.00 0.00 C ATOM 852 CE1 TYR A 73 13.370 0.815 6.246 1.00 0.00 C ATOM 853 CE2 TYR A 73 13.578 2.880 5.058 1.00 0.00 C ATOM 854 CZ TYR A 73 13.766 2.133 6.203 1.00 0.00 C ATOM 855 OH TYR A 73 14.351 2.708 7.307 1.00 0.00 O ATOM 0 H TYR A 73 13.859 0.283 1.115 1.00 0.00 H new ATOM 0 HA TYR A 73 12.885 -1.552 3.155 1.00 0.00 H new ATOM 0 HB2 TYR A 73 11.914 1.056 1.948 1.00 0.00 H new ATOM 0 HB3 TYR A 73 10.895 0.097 3.002 1.00 0.00 H new ATOM 0 HD1 TYR A 73 12.473 -0.793 5.173 1.00 0.00 H new ATOM 0 HD2 TYR A 73 12.841 2.887 3.057 1.00 0.00 H new ATOM 0 HE1 TYR A 73 13.518 0.233 7.143 1.00 0.00 H new ATOM 0 HE2 TYR A 73 13.890 3.913 5.027 1.00 0.00 H new ATOM 0 HH TYR A 73 14.572 3.642 7.111 1.00 0.00 H new ATOM 865 N PRO A 74 11.326 -2.942 1.860 1.00 0.00 N ATOM 866 CA PRO A 74 10.341 -3.808 1.194 1.00 0.00 C ATOM 867 C PRO A 74 9.040 -3.076 0.872 1.00 0.00 C ATOM 868 O PRO A 74 8.415 -2.500 1.761 1.00 0.00 O ATOM 869 CB PRO A 74 10.084 -4.884 2.252 1.00 0.00 C ATOM 870 CG PRO A 74 11.364 -4.974 2.989 1.00 0.00 C ATOM 871 CD PRO A 74 11.852 -3.565 3.090 1.00 0.00 C ATOM 0 HA PRO A 74 10.701 -4.183 0.236 1.00 0.00 H new ATOM 0 HB2 PRO A 74 9.262 -4.607 2.912 1.00 0.00 H new ATOM 0 HB3 PRO A 74 9.818 -5.837 1.795 1.00 0.00 H new ATOM 0 HG2 PRO A 74 11.221 -5.414 3.976 1.00 0.00 H new ATOM 0 HG3 PRO A 74 12.080 -5.603 2.460 1.00 0.00 H new ATOM 0 HD2 PRO A 74 11.475 -3.071 3.986 1.00 0.00 H new ATOM 0 HD3 PRO A 74 12.940 -3.517 3.133 1.00 0.00 H new ATOM 879 N ALA A 75 8.633 -3.097 -0.393 1.00 0.00 N ATOM 880 CA ALA A 75 7.389 -2.431 -0.770 1.00 0.00 C ATOM 881 C ALA A 75 6.734 -3.083 -1.988 1.00 0.00 C ATOM 882 O ALA A 75 7.397 -3.766 -2.769 1.00 0.00 O ATOM 883 CB ALA A 75 7.645 -0.959 -1.051 1.00 0.00 C ATOM 0 H ALA A 75 9.130 -3.555 -1.157 1.00 0.00 H new ATOM 0 HA ALA A 75 6.702 -2.531 0.070 1.00 0.00 H new ATOM 0 HB1 ALA A 75 6.710 -0.474 -1.331 1.00 0.00 H new ATOM 0 HB2 ALA A 75 8.047 -0.483 -0.157 1.00 0.00 H new ATOM 0 HB3 ALA A 75 8.362 -0.864 -1.867 1.00 0.00 H new ATOM 889 N LYS A 76 5.424 -2.870 -2.131 1.00 0.00 N ATOM 890 CA LYS A 76 4.691 -3.281 -3.329 1.00 0.00 C ATOM 891 C LYS A 76 3.438 -2.437 -3.517 1.00 0.00 C ATOM 892 O LYS A 76 2.831 -1.988 -2.544 1.00 0.00 O ATOM 893 CB LYS A 76 4.287 -4.766 -3.277 1.00 0.00 C ATOM 894 CG LYS A 76 3.339 -5.142 -2.140 1.00 0.00 C ATOM 895 CD LYS A 76 3.020 -6.634 -2.166 1.00 0.00 C ATOM 896 CE LYS A 76 1.849 -7.000 -1.258 1.00 0.00 C ATOM 897 NZ LYS A 76 2.161 -6.843 0.188 1.00 0.00 N ATOM 0 H LYS A 76 4.846 -2.412 -1.426 1.00 0.00 H new ATOM 0 HA LYS A 76 5.366 -3.132 -4.171 1.00 0.00 H new ATOM 0 HB2 LYS A 76 3.817 -5.032 -4.224 1.00 0.00 H new ATOM 0 HB3 LYS A 76 5.191 -5.369 -3.190 1.00 0.00 H new ATOM 0 HG2 LYS A 76 3.790 -4.879 -1.183 1.00 0.00 H new ATOM 0 HG3 LYS A 76 2.417 -4.568 -2.226 1.00 0.00 H new ATOM 0 HD2 LYS A 76 2.790 -6.935 -3.188 1.00 0.00 H new ATOM 0 HD3 LYS A 76 3.902 -7.196 -1.859 1.00 0.00 H new ATOM 0 HE2 LYS A 76 0.993 -6.374 -1.509 1.00 0.00 H new ATOM 0 HE3 LYS A 76 1.556 -8.032 -1.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 1.279 -6.873 0.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 2.786 -7.615 0.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 2.636 -5.931 0.344 1.00 0.00 H new ATOM 911 N CYS A 77 3.075 -2.202 -4.771 1.00 0.00 N ATOM 912 CA CYS A 77 1.752 -1.692 -5.086 1.00 0.00 C ATOM 913 C CYS A 77 1.132 -2.535 -6.193 1.00 0.00 C ATOM 914 O CYS A 77 1.375 -2.319 -7.378 1.00 0.00 O ATOM 915 CB CYS A 77 1.753 -0.206 -5.476 1.00 0.00 C ATOM 916 SG CYS A 77 2.743 0.232 -6.935 1.00 0.00 S ATOM 0 H CYS A 77 3.676 -2.356 -5.581 1.00 0.00 H new ATOM 0 HA CYS A 77 1.153 -1.767 -4.179 1.00 0.00 H new ATOM 0 HB2 CYS A 77 0.723 0.104 -5.654 1.00 0.00 H new ATOM 0 HB3 CYS A 77 2.118 0.372 -4.627 1.00 0.00 H new ATOM 921 N CYS A 78 0.352 -3.518 -5.797 1.00 0.00 N ATOM 922 CA CYS A 78 -0.284 -4.376 -6.788 1.00 0.00 C ATOM 923 C CYS A 78 -1.779 -4.077 -6.890 1.00 0.00 C ATOM 924 O CYS A 78 -2.337 -3.375 -6.047 1.00 0.00 O ATOM 925 CB CYS A 78 -0.054 -5.840 -6.414 1.00 0.00 C ATOM 926 SG CYS A 78 -0.411 -6.212 -4.668 1.00 0.00 S ATOM 0 H CYS A 78 0.143 -3.744 -4.824 1.00 0.00 H new ATOM 0 HA CYS A 78 0.161 -4.179 -7.763 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -0.680 -6.470 -7.046 1.00 0.00 H new ATOM 0 HB3 CYS A 78 0.982 -6.102 -6.628 1.00 0.00 H new ATOM 931 N CYS A 79 -2.417 -4.596 -7.936 1.00 0.00 N ATOM 932 CA CYS A 79 -3.822 -4.299 -8.180 1.00 0.00 C ATOM 933 C CYS A 79 -4.693 -5.521 -7.912 1.00 0.00 C ATOM 934 O CYS A 79 -4.722 -6.465 -8.705 1.00 0.00 O ATOM 935 CB CYS A 79 -4.015 -3.812 -9.615 1.00 0.00 C ATOM 936 SG CYS A 79 -3.284 -4.896 -10.866 1.00 0.00 S ATOM 0 H CYS A 79 -1.987 -5.218 -8.621 1.00 0.00 H new ATOM 0 HA CYS A 79 -4.129 -3.509 -7.494 1.00 0.00 H new ATOM 0 HB2 CYS A 79 -5.082 -3.713 -9.814 1.00 0.00 H new ATOM 0 HB3 CYS A 79 -3.579 -2.817 -9.712 1.00 0.00 H new ATOM 0 HG CYS A 79 -3.587 -6.132 -10.600 1.00 0.00 H new ATOM 942 N GLU A 80 -5.393 -5.474 -6.789 1.00 0.00 N ATOM 943 CA GLU A 80 -6.237 -6.565 -6.315 1.00 0.00 C ATOM 944 C GLU A 80 -6.769 -6.169 -4.945 1.00 0.00 C ATOM 945 O GLU A 80 -6.087 -5.443 -4.216 1.00 0.00 O ATOM 946 CB GLU A 80 -5.424 -7.870 -6.218 1.00 0.00 C ATOM 947 CG GLU A 80 -6.105 -8.986 -5.440 1.00 0.00 C ATOM 948 CD GLU A 80 -5.109 -9.883 -4.727 1.00 0.00 C ATOM 949 OE1 GLU A 80 -4.617 -10.847 -5.347 1.00 0.00 O ATOM 950 OE2 GLU A 80 -4.808 -9.615 -3.542 1.00 0.00 O ATOM 0 H GLU A 80 -5.392 -4.664 -6.169 1.00 0.00 H new ATOM 0 HA GLU A 80 -7.060 -6.740 -7.008 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -5.211 -8.226 -7.226 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -4.465 -7.651 -5.748 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -6.788 -8.552 -4.709 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -6.707 -9.586 -6.122 1.00 0.00 H new ATOM 957 N ASP A 81 -7.979 -6.591 -4.599 1.00 0.00 N ATOM 958 CA ASP A 81 -8.467 -6.309 -3.258 1.00 0.00 C ATOM 959 C ASP A 81 -7.569 -6.974 -2.252 1.00 0.00 C ATOM 960 O ASP A 81 -7.185 -8.129 -2.421 1.00 0.00 O ATOM 961 CB ASP A 81 -9.895 -6.800 -3.016 1.00 0.00 C ATOM 962 CG ASP A 81 -10.925 -6.051 -3.836 1.00 0.00 C ATOM 963 OD1 ASP A 81 -11.337 -4.948 -3.411 1.00 0.00 O ATOM 964 OD2 ASP A 81 -11.319 -6.562 -4.904 1.00 0.00 O ATOM 0 H ASP A 81 -8.618 -7.109 -5.202 1.00 0.00 H new ATOM 0 HA ASP A 81 -8.466 -5.224 -3.151 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -9.953 -7.862 -3.252 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -10.135 -6.695 -1.958 1.00 0.00 H new ATOM 969 N LEU A 82 -7.236 -6.237 -1.209 1.00 0.00 N ATOM 970 CA LEU A 82 -6.456 -6.770 -0.106 1.00 0.00 C ATOM 971 C LEU A 82 -5.061 -7.179 -0.592 1.00 0.00 C ATOM 972 O LEU A 82 -4.355 -7.939 0.073 1.00 0.00 O ATOM 973 CB LEU A 82 -7.170 -7.978 0.549 1.00 0.00 C ATOM 974 CG LEU A 82 -8.674 -7.819 0.869 1.00 0.00 C ATOM 975 CD1 LEU A 82 -9.046 -6.382 1.202 1.00 0.00 C ATOM 976 CD2 LEU A 82 -9.539 -8.382 -0.241 1.00 0.00 C ATOM 0 H LEU A 82 -7.497 -5.257 -1.102 1.00 0.00 H new ATOM 0 HA LEU A 82 -6.355 -5.988 0.646 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -7.054 -8.838 -0.111 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -6.650 -8.216 1.477 1.00 0.00 H new ATOM 0 HG LEU A 82 -8.870 -8.405 1.767 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -10.113 -6.323 1.419 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -8.480 -6.052 2.073 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -8.813 -5.740 0.353 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -10.590 -8.254 0.016 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -9.326 -7.855 -1.171 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -9.323 -9.443 -0.368 1.00 0.00 H new ATOM 988 N CYS A 83 -4.657 -6.642 -1.741 1.00 0.00 N ATOM 989 CA CYS A 83 -3.382 -7.030 -2.337 1.00 0.00 C ATOM 990 C CYS A 83 -2.225 -6.427 -1.565 1.00 0.00 C ATOM 991 O CYS A 83 -1.155 -7.022 -1.461 1.00 0.00 O ATOM 992 CB CYS A 83 -3.307 -6.585 -3.795 1.00 0.00 C ATOM 993 SG CYS A 83 -2.022 -7.441 -4.768 1.00 0.00 S ATOM 0 H CYS A 83 -5.185 -5.948 -2.271 1.00 0.00 H new ATOM 0 HA CYS A 83 -3.313 -8.117 -2.294 1.00 0.00 H new ATOM 0 HB2 CYS A 83 -4.276 -6.752 -4.265 1.00 0.00 H new ATOM 0 HB3 CYS A 83 -3.118 -5.512 -3.827 1.00 0.00 H new ATOM 998 N ASN A 84 -2.442 -5.254 -0.995 1.00 0.00 N ATOM 999 CA ASN A 84 -1.395 -4.616 -0.217 1.00 0.00 C ATOM 1000 C ASN A 84 -1.400 -5.158 1.208 1.00 0.00 C ATOM 1001 O ASN A 84 -0.947 -4.493 2.138 1.00 0.00 O ATOM 1002 CB ASN A 84 -1.559 -3.093 -0.208 1.00 0.00 C ATOM 1003 CG ASN A 84 -2.690 -2.605 0.680 1.00 0.00 C ATOM 1004 OD1 ASN A 84 -3.712 -3.274 0.851 1.00 0.00 O ATOM 1005 ND2 ASN A 84 -2.501 -1.431 1.254 1.00 0.00 N ATOM 0 H ASN A 84 -3.317 -4.732 -1.054 1.00 0.00 H new ATOM 0 HA ASN A 84 -0.437 -4.846 -0.683 1.00 0.00 H new ATOM 0 HB2 ASN A 84 -0.626 -2.638 0.125 1.00 0.00 H new ATOM 0 HB3 ASN A 84 -1.735 -2.750 -1.227 1.00 0.00 H new ATOM 0 HD21 ASN A 84 -3.217 -1.042 1.868 1.00 0.00 H new ATOM 0 HD22 ASN A 84 -1.639 -0.913 1.083 1.00 0.00 H new