USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 250 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 28 HIS : no HD1:sc= -4.44! C(o=-8.8!,f=-9.5!) USER MOD Set 1.2: A 39 TYR OH : rot -172:sc= -4.34! USER MOD Single : A 13 SER OG : rot 180:sc= -0.301 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 147:sc= -0.078 (180deg=-0.391) USER MOD Single : A 33 ASN : amide:sc= -0.539 K(o=-0.54,f=-1.4) USER MOD Single : A 34 ASN :FLIP amide:sc= 0 F(o=-0.97,f=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 72 N LEU A 6 4.263 2.202 2.190 1.00 0.00 N ATOM 73 CA LEU A 6 4.475 1.426 3.449 1.00 0.00 C ATOM 74 C LEU A 6 5.753 0.590 3.354 1.00 0.00 C ATOM 75 O LEU A 6 6.372 0.498 2.313 1.00 0.00 O ATOM 76 CB LEU A 6 3.256 0.512 3.569 1.00 0.00 C ATOM 77 CG LEU A 6 1.978 1.345 3.498 1.00 0.00 C ATOM 78 CD1 LEU A 6 0.781 0.422 3.266 1.00 0.00 C ATOM 79 CD2 LEU A 6 1.790 2.102 4.814 1.00 0.00 C ATOM 0 HA LEU A 6 4.584 2.080 4.314 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.264 -0.228 2.769 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.292 -0.036 4.510 1.00 0.00 H new ATOM 0 HG LEU A 6 2.053 2.057 2.676 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.132 1.016 3.215 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.915 -0.119 2.329 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.706 -0.290 4.088 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.878 2.697 4.764 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.714 1.390 5.636 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.643 2.759 4.981 1.00 0.00 H new ATOM 91 N ASP A 7 6.147 -0.026 4.433 1.00 0.00 N ATOM 92 CA ASP A 7 7.380 -0.863 4.403 1.00 0.00 C ATOM 93 C ASP A 7 7.013 -2.314 4.079 1.00 0.00 C ATOM 94 O ASP A 7 7.819 -3.214 4.210 1.00 0.00 O ATOM 95 CB ASP A 7 7.968 -0.753 5.811 1.00 0.00 C ATOM 96 CG ASP A 7 9.462 -1.080 5.767 1.00 0.00 C ATOM 97 OD1 ASP A 7 9.796 -2.174 5.343 1.00 0.00 O ATOM 98 OD2 ASP A 7 10.247 -0.230 6.157 1.00 0.00 O ATOM 0 H ASP A 7 5.670 0.013 5.334 1.00 0.00 H new ATOM 0 HA ASP A 7 8.091 -0.536 3.644 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.816 0.253 6.202 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.455 -1.438 6.486 1.00 0.00 H new ATOM 103 N LEU A 8 5.800 -2.545 3.656 1.00 0.00 N ATOM 104 CA LEU A 8 5.379 -3.936 3.323 1.00 0.00 C ATOM 105 C LEU A 8 5.426 -4.159 1.810 1.00 0.00 C ATOM 106 O LEU A 8 5.097 -3.285 1.032 1.00 0.00 O ATOM 107 CB LEU A 8 3.940 -4.053 3.835 1.00 0.00 C ATOM 108 CG LEU A 8 3.908 -3.792 5.342 1.00 0.00 C ATOM 109 CD1 LEU A 8 2.466 -3.548 5.788 1.00 0.00 C ATOM 110 CD2 LEU A 8 4.465 -5.009 6.082 1.00 0.00 C ATOM 0 H LEU A 8 5.083 -1.831 3.527 1.00 0.00 H new ATOM 0 HA LEU A 8 6.035 -4.680 3.775 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.300 -3.338 3.318 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.546 -5.046 3.619 1.00 0.00 H new ATOM 0 HG LEU A 8 4.514 -2.915 5.570 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.444 -3.362 6.862 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.064 -2.682 5.261 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.861 -4.425 5.559 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.442 -4.824 7.156 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.857 -5.884 5.852 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.493 -5.188 5.766 1.00 0.00 H new ATOM 122 N ALA A 9 5.824 -5.327 1.391 1.00 0.00 N ATOM 123 CA ALA A 9 5.883 -5.616 -0.068 1.00 0.00 C ATOM 124 C ALA A 9 4.463 -5.792 -0.609 1.00 0.00 C ATOM 125 O ALA A 9 3.576 -6.233 0.094 1.00 0.00 O ATOM 126 CB ALA A 9 6.671 -6.919 -0.175 1.00 0.00 C ATOM 0 H ALA A 9 6.111 -6.095 1.997 1.00 0.00 H new ATOM 0 HA ALA A 9 6.350 -4.816 -0.643 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.761 -7.205 -1.223 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.665 -6.779 0.250 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.150 -7.705 0.372 1.00 0.00 H new ATOM 132 N CYS A 10 4.232 -5.448 -1.844 1.00 0.00 N ATOM 133 CA CYS A 10 2.855 -5.599 -2.400 1.00 0.00 C ATOM 134 C CYS A 10 2.777 -6.792 -3.355 1.00 0.00 C ATOM 135 O CYS A 10 3.776 -7.369 -3.735 1.00 0.00 O ATOM 136 CB CYS A 10 2.572 -4.296 -3.147 1.00 0.00 C ATOM 137 SG CYS A 10 3.877 -3.995 -4.363 1.00 0.00 S ATOM 0 H CYS A 10 4.927 -5.072 -2.489 1.00 0.00 H new ATOM 0 HA CYS A 10 2.125 -5.784 -1.612 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.604 -4.354 -3.645 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.519 -3.466 -2.443 1.00 0.00 H new ATOM 142 N GLY A 11 1.587 -7.162 -3.743 1.00 0.00 N ATOM 143 CA GLY A 11 1.418 -8.315 -4.672 1.00 0.00 C ATOM 144 C GLY A 11 -0.074 -8.588 -4.855 1.00 0.00 C ATOM 145 O GLY A 11 -0.545 -8.818 -5.951 1.00 0.00 O ATOM 0 H GLY A 11 0.719 -6.712 -3.454 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.882 -8.095 -5.634 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.917 -9.198 -4.272 1.00 0.00 H new ATOM 149 N ALA A 12 -0.822 -8.554 -3.787 1.00 0.00 N ATOM 150 CA ALA A 12 -2.287 -8.803 -3.892 1.00 0.00 C ATOM 151 C ALA A 12 -3.063 -7.656 -3.238 1.00 0.00 C ATOM 152 O ALA A 12 -2.697 -7.161 -2.187 1.00 0.00 O ATOM 153 CB ALA A 12 -2.527 -10.112 -3.138 1.00 0.00 C ATOM 0 H ALA A 12 -0.481 -8.364 -2.845 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.621 -8.866 -4.928 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.587 -10.362 -3.172 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.951 -10.911 -3.604 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -2.214 -9.997 -2.100 1.00 0.00 H new ATOM 159 N SER A 13 -4.134 -7.230 -3.850 1.00 0.00 N ATOM 160 CA SER A 13 -4.931 -6.117 -3.261 1.00 0.00 C ATOM 161 C SER A 13 -5.113 -6.351 -1.761 1.00 0.00 C ATOM 162 O SER A 13 -5.032 -5.436 -0.965 1.00 0.00 O ATOM 163 CB SER A 13 -6.277 -6.165 -3.982 1.00 0.00 C ATOM 164 OG SER A 13 -7.138 -7.075 -3.311 1.00 0.00 O ATOM 0 H SER A 13 -4.491 -7.603 -4.730 1.00 0.00 H new ATOM 0 HA SER A 13 -4.447 -5.148 -3.379 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.726 -5.172 -4.005 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.137 -6.475 -5.017 1.00 0.00 H new ATOM 0 HG SER A 13 -8.003 -7.106 -3.771 1.00 0.00 H new ATOM 170 N ARG A 14 -5.350 -7.573 -1.369 1.00 0.00 N ATOM 171 CA ARG A 14 -5.529 -7.872 0.079 1.00 0.00 C ATOM 172 C ARG A 14 -4.218 -7.614 0.824 1.00 0.00 C ATOM 173 O ARG A 14 -4.211 -7.218 1.973 1.00 0.00 O ATOM 174 CB ARG A 14 -5.902 -9.355 0.134 1.00 0.00 C ATOM 175 CG ARG A 14 -7.389 -9.520 -0.192 1.00 0.00 C ATOM 176 CD ARG A 14 -8.095 -10.209 0.977 1.00 0.00 C ATOM 177 NE ARG A 14 -9.174 -11.026 0.353 1.00 0.00 N ATOM 178 CZ ARG A 14 -10.241 -10.447 -0.129 1.00 0.00 C ATOM 179 NH1 ARG A 14 -10.354 -9.147 -0.101 1.00 0.00 N ATOM 180 NH2 ARG A 14 -11.196 -11.171 -0.646 1.00 0.00 N ATOM 0 H ARG A 14 -5.427 -8.378 -1.990 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.291 -7.249 0.546 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.298 -9.919 -0.577 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.689 -9.758 1.124 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.841 -8.546 -0.380 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.510 -10.109 -1.101 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.404 -10.835 1.542 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.507 -9.479 1.674 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.079 -12.040 0.302 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.607 -8.579 0.298 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -11.189 -8.699 -0.479 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -11.108 -12.187 -0.673 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -12.030 -10.721 -1.023 1.00 0.00 H new ATOM 194 N GLU A 15 -3.108 -7.828 0.171 1.00 0.00 N ATOM 195 CA GLU A 15 -1.796 -7.590 0.829 1.00 0.00 C ATOM 196 C GLU A 15 -1.678 -6.121 1.238 1.00 0.00 C ATOM 197 O GLU A 15 -1.227 -5.800 2.318 1.00 0.00 O ATOM 198 CB GLU A 15 -0.761 -7.938 -0.237 1.00 0.00 C ATOM 199 CG GLU A 15 0.570 -8.260 0.438 1.00 0.00 C ATOM 200 CD GLU A 15 0.566 -9.716 0.910 1.00 0.00 C ATOM 201 OE1 GLU A 15 -0.194 -10.495 0.359 1.00 0.00 O ATOM 202 OE2 GLU A 15 1.323 -10.026 1.814 1.00 0.00 O ATOM 0 H GLU A 15 -3.055 -8.158 -0.793 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.664 -8.183 1.734 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.100 -8.791 -0.824 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.639 -7.104 -0.928 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.392 -8.095 -0.258 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.731 -7.593 1.285 1.00 0.00 H new ATOM 209 N CYS A 16 -2.083 -5.228 0.378 1.00 0.00 N ATOM 210 CA CYS A 16 -2.001 -3.774 0.713 1.00 0.00 C ATOM 211 C CYS A 16 -3.297 -3.312 1.386 1.00 0.00 C ATOM 212 O CYS A 16 -3.316 -2.342 2.118 1.00 0.00 O ATOM 213 CB CYS A 16 -1.812 -3.073 -0.631 1.00 0.00 C ATOM 214 SG CYS A 16 -0.372 -3.774 -1.468 1.00 0.00 S ATOM 0 H CYS A 16 -2.467 -5.440 -0.543 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.190 -3.552 1.407 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.702 -3.197 -1.248 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.675 -2.002 -0.480 1.00 0.00 H new ATOM 219 N TYR A 17 -4.377 -4.002 1.146 1.00 0.00 N ATOM 220 CA TYR A 17 -5.672 -3.611 1.775 1.00 0.00 C ATOM 221 C TYR A 17 -5.620 -3.895 3.280 1.00 0.00 C ATOM 222 O TYR A 17 -6.085 -3.115 4.086 1.00 0.00 O ATOM 223 CB TYR A 17 -6.722 -4.486 1.075 1.00 0.00 C ATOM 224 CG TYR A 17 -7.923 -4.691 1.971 1.00 0.00 C ATOM 225 CD1 TYR A 17 -7.954 -5.771 2.863 1.00 0.00 C ATOM 226 CD2 TYR A 17 -9.006 -3.807 1.906 1.00 0.00 C ATOM 227 CE1 TYR A 17 -9.067 -5.966 3.689 1.00 0.00 C ATOM 228 CE2 TYR A 17 -10.120 -4.001 2.731 1.00 0.00 C ATOM 229 CZ TYR A 17 -10.150 -5.081 3.624 1.00 0.00 C ATOM 230 OH TYR A 17 -11.249 -5.273 4.438 1.00 0.00 O ATOM 0 H TYR A 17 -4.420 -4.822 0.540 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.899 -2.551 1.666 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -7.033 -4.015 0.142 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -6.286 -5.451 0.815 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -7.119 -6.454 2.913 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.982 -2.974 1.219 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -9.090 -6.799 4.376 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -10.956 -3.319 2.680 1.00 0.00 H new ATOM 0 HH TYR A 17 -11.909 -4.569 4.267 1.00 0.00 H new ATOM 240 N ASP A 18 -5.053 -5.005 3.662 1.00 0.00 N ATOM 241 CA ASP A 18 -4.963 -5.340 5.111 1.00 0.00 C ATOM 242 C ASP A 18 -4.206 -4.245 5.875 1.00 0.00 C ATOM 243 O ASP A 18 -4.702 -3.719 6.851 1.00 0.00 O ATOM 244 CB ASP A 18 -4.190 -6.658 5.166 1.00 0.00 C ATOM 245 CG ASP A 18 -5.148 -7.803 5.502 1.00 0.00 C ATOM 246 OD1 ASP A 18 -6.335 -7.645 5.270 1.00 0.00 O ATOM 247 OD2 ASP A 18 -4.678 -8.819 5.989 1.00 0.00 O ATOM 0 H ASP A 18 -4.647 -5.697 3.032 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.948 -5.420 5.571 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.704 -6.846 4.209 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.402 -6.598 5.917 1.00 0.00 H new ATOM 252 N PRO A 19 -3.019 -3.945 5.409 1.00 0.00 N ATOM 253 CA PRO A 19 -2.177 -2.909 6.067 1.00 0.00 C ATOM 254 C PRO A 19 -2.764 -1.506 5.874 1.00 0.00 C ATOM 255 O PRO A 19 -3.068 -0.817 6.827 1.00 0.00 O ATOM 256 CB PRO A 19 -0.830 -3.038 5.357 1.00 0.00 C ATOM 257 CG PRO A 19 -1.152 -3.643 4.031 1.00 0.00 C ATOM 258 CD PRO A 19 -2.351 -4.529 4.240 1.00 0.00 C ATOM 0 HA PRO A 19 -2.107 -3.050 7.146 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.349 -2.067 5.242 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.144 -3.668 5.923 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.366 -2.869 3.294 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.307 -4.218 3.652 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.003 -4.532 3.367 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.057 -5.563 4.422 1.00 0.00 H new ATOM 266 N CYS A 20 -2.923 -1.074 4.656 1.00 0.00 N ATOM 267 CA CYS A 20 -3.487 0.286 4.423 1.00 0.00 C ATOM 268 C CYS A 20 -4.785 0.451 5.208 1.00 0.00 C ATOM 269 O CYS A 20 -5.120 1.526 5.665 1.00 0.00 O ATOM 270 CB CYS A 20 -3.761 0.345 2.922 1.00 0.00 C ATOM 271 SG CYS A 20 -3.910 2.070 2.403 1.00 0.00 S ATOM 0 H CYS A 20 -2.689 -1.600 3.814 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.812 1.079 4.746 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.954 -0.142 2.375 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.677 -0.197 2.687 1.00 0.00 H new ATOM 276 N PHE A 21 -5.516 -0.615 5.365 1.00 0.00 N ATOM 277 CA PHE A 21 -6.800 -0.540 6.117 1.00 0.00 C ATOM 278 C PHE A 21 -6.534 -0.332 7.610 1.00 0.00 C ATOM 279 O PHE A 21 -7.236 0.399 8.278 1.00 0.00 O ATOM 280 CB PHE A 21 -7.474 -1.890 5.874 1.00 0.00 C ATOM 281 CG PHE A 21 -8.626 -2.068 6.833 1.00 0.00 C ATOM 282 CD1 PHE A 21 -9.601 -1.070 6.959 1.00 0.00 C ATOM 283 CD2 PHE A 21 -8.721 -3.237 7.598 1.00 0.00 C ATOM 284 CE1 PHE A 21 -10.669 -1.243 7.847 1.00 0.00 C ATOM 285 CE2 PHE A 21 -9.789 -3.410 8.486 1.00 0.00 C ATOM 286 CZ PHE A 21 -10.763 -2.413 8.611 1.00 0.00 C ATOM 0 H PHE A 21 -5.280 -1.539 5.004 1.00 0.00 H new ATOM 0 HA PHE A 21 -7.422 0.294 5.791 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -7.833 -1.948 4.846 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.752 -2.696 6.005 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -9.529 -0.167 6.371 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -7.969 -4.006 7.503 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -11.421 -0.474 7.943 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -9.861 -4.313 9.075 1.00 0.00 H new ATOM 0 HZ PHE A 21 -11.587 -2.546 9.296 1.00 0.00 H new ATOM 296 N LYS A 22 -5.530 -0.976 8.140 1.00 0.00 N ATOM 297 CA LYS A 22 -5.225 -0.818 9.591 1.00 0.00 C ATOM 298 C LYS A 22 -4.232 0.328 9.814 1.00 0.00 C ATOM 299 O LYS A 22 -4.299 1.038 10.798 1.00 0.00 O ATOM 300 CB LYS A 22 -4.603 -2.151 10.011 1.00 0.00 C ATOM 301 CG LYS A 22 -3.172 -2.241 9.477 1.00 0.00 C ATOM 302 CD LYS A 22 -2.537 -3.553 9.938 1.00 0.00 C ATOM 303 CE LYS A 22 -2.258 -3.487 11.441 1.00 0.00 C ATOM 304 NZ LYS A 22 -2.133 -4.907 11.869 1.00 0.00 N ATOM 0 H LYS A 22 -4.908 -1.604 7.632 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.116 -0.577 10.171 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.602 -2.237 11.098 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.198 -2.979 9.626 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.175 -2.189 8.388 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.585 -1.395 9.835 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.202 -4.388 9.718 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.610 -3.731 9.393 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.345 -2.930 11.649 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.067 -2.984 11.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.941 -4.946 12.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.019 -5.411 11.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.351 -5.358 11.352 1.00 0.00 H new ATOM 318 N ALA A 23 -3.303 0.500 8.916 1.00 0.00 N ATOM 319 CA ALA A 23 -2.292 1.584 9.078 1.00 0.00 C ATOM 320 C ALA A 23 -2.921 2.957 8.827 1.00 0.00 C ATOM 321 O ALA A 23 -2.918 3.814 9.687 1.00 0.00 O ATOM 322 CB ALA A 23 -1.221 1.283 8.030 1.00 0.00 C ATOM 0 H ALA A 23 -3.199 -0.065 8.073 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.883 1.613 10.088 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -0.437 2.038 8.084 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.791 0.300 8.221 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.670 1.296 7.037 1.00 0.00 H new ATOM 328 N PHE A 24 -3.455 3.179 7.656 1.00 0.00 N ATOM 329 CA PHE A 24 -4.073 4.506 7.365 1.00 0.00 C ATOM 330 C PHE A 24 -5.541 4.513 7.796 1.00 0.00 C ATOM 331 O PHE A 24 -5.896 5.050 8.827 1.00 0.00 O ATOM 332 CB PHE A 24 -3.970 4.677 5.846 1.00 0.00 C ATOM 333 CG PHE A 24 -2.576 5.125 5.462 1.00 0.00 C ATOM 334 CD1 PHE A 24 -1.898 6.072 6.241 1.00 0.00 C ATOM 335 CD2 PHE A 24 -1.963 4.593 4.319 1.00 0.00 C ATOM 336 CE1 PHE A 24 -0.609 6.483 5.878 1.00 0.00 C ATOM 337 CE2 PHE A 24 -0.675 5.006 3.958 1.00 0.00 C ATOM 338 CZ PHE A 24 0.001 5.950 4.738 1.00 0.00 C ATOM 0 H PHE A 24 -3.490 2.504 6.892 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.574 5.313 7.902 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.206 3.736 5.350 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.702 5.409 5.505 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.369 6.485 7.121 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.485 3.864 3.717 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.086 7.212 6.479 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.203 4.596 3.077 1.00 0.00 H new ATOM 0 HZ PHE A 24 0.995 6.268 4.460 1.00 0.00 H new ATOM 348 N GLY A 25 -6.395 3.926 7.007 1.00 0.00 N ATOM 349 CA GLY A 25 -7.842 3.901 7.352 1.00 0.00 C ATOM 350 C GLY A 25 -8.656 3.808 6.062 1.00 0.00 C ATOM 351 O GLY A 25 -9.723 3.229 6.026 1.00 0.00 O ATOM 0 H GLY A 25 -6.151 3.460 6.133 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.061 3.051 7.998 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.113 4.800 7.905 1.00 0.00 H new ATOM 355 N ARG A 26 -8.151 4.372 4.997 1.00 0.00 N ATOM 356 CA ARG A 26 -8.882 4.317 3.699 1.00 0.00 C ATOM 357 C ARG A 26 -8.270 3.235 2.806 1.00 0.00 C ATOM 358 O ARG A 26 -7.566 3.523 1.860 1.00 0.00 O ATOM 359 CB ARG A 26 -8.688 5.699 3.072 1.00 0.00 C ATOM 360 CG ARG A 26 -9.533 6.730 3.824 1.00 0.00 C ATOM 361 CD ARG A 26 -8.615 7.750 4.504 1.00 0.00 C ATOM 362 NE ARG A 26 -8.871 9.034 3.791 1.00 0.00 N ATOM 363 CZ ARG A 26 -8.562 10.173 4.355 1.00 0.00 C ATOM 364 NH1 ARG A 26 -8.036 10.194 5.550 1.00 0.00 N ATOM 365 NH2 ARG A 26 -8.781 11.293 3.722 1.00 0.00 N ATOM 0 H ARG A 26 -7.261 4.870 4.971 1.00 0.00 H new ATOM 0 HA ARG A 26 -9.937 4.075 3.826 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -7.636 5.981 3.108 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -8.976 5.676 2.021 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -10.207 7.236 3.133 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -10.155 6.232 4.568 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.840 7.837 5.567 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.569 7.455 4.423 1.00 0.00 H new ATOM 0 HE ARG A 26 -9.288 9.024 2.860 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.865 9.320 6.047 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -7.796 11.084 5.986 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -9.193 11.279 2.789 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -8.541 12.182 4.160 1.00 0.00 H new ATOM 379 N ALA A 27 -8.531 1.992 3.105 1.00 0.00 N ATOM 380 CA ALA A 27 -7.963 0.889 2.279 1.00 0.00 C ATOM 381 C ALA A 27 -8.184 1.172 0.790 1.00 0.00 C ATOM 382 O ALA A 27 -9.190 0.801 0.219 1.00 0.00 O ATOM 383 CB ALA A 27 -8.733 -0.361 2.706 1.00 0.00 C ATOM 0 H ALA A 27 -9.114 1.692 3.887 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.888 0.777 2.424 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -8.373 -1.221 2.141 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.580 -0.536 3.771 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.796 -0.218 2.510 1.00 0.00 H new ATOM 389 N HIS A 28 -7.248 1.824 0.158 1.00 0.00 N ATOM 390 CA HIS A 28 -7.398 2.130 -1.292 1.00 0.00 C ATOM 391 C HIS A 28 -6.041 2.541 -1.869 1.00 0.00 C ATOM 392 O HIS A 28 -5.691 3.709 -1.909 1.00 0.00 O ATOM 393 CB HIS A 28 -8.394 3.291 -1.346 1.00 0.00 C ATOM 394 CG HIS A 28 -9.201 3.231 -2.619 1.00 0.00 C ATOM 395 ND1 HIS A 28 -9.319 2.076 -3.383 1.00 0.00 N ATOM 396 CD2 HIS A 28 -9.948 4.183 -3.268 1.00 0.00 C ATOM 397 CE1 HIS A 28 -10.109 2.364 -4.434 1.00 0.00 C ATOM 398 NE2 HIS A 28 -10.520 3.633 -4.412 1.00 0.00 N ATOM 0 H HIS A 28 -6.384 2.159 0.584 1.00 0.00 H new ATOM 0 HA HIS A 28 -7.747 1.277 -1.874 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -9.059 3.249 -0.484 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -7.860 4.240 -1.290 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -10.073 5.204 -2.940 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -10.378 1.654 -5.202 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -11.124 4.100 -5.088 1.00 0.00 H new ATOM 406 N GLY A 29 -5.265 1.584 -2.302 1.00 0.00 N ATOM 407 CA GLY A 29 -3.926 1.913 -2.858 1.00 0.00 C ATOM 408 C GLY A 29 -3.573 0.954 -3.994 1.00 0.00 C ATOM 409 O GLY A 29 -4.416 0.545 -4.767 1.00 0.00 O ATOM 0 H GLY A 29 -5.502 0.592 -2.294 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.919 2.940 -3.224 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.173 1.850 -2.072 1.00 0.00 H new ATOM 413 N LYS A 30 -2.321 0.604 -4.097 1.00 0.00 N ATOM 414 CA LYS A 30 -1.875 -0.314 -5.181 1.00 0.00 C ATOM 415 C LYS A 30 -0.545 -0.970 -4.794 1.00 0.00 C ATOM 416 O LYS A 30 -0.152 -0.969 -3.645 1.00 0.00 O ATOM 417 CB LYS A 30 -1.674 0.598 -6.389 1.00 0.00 C ATOM 418 CG LYS A 30 -2.999 0.779 -7.135 1.00 0.00 C ATOM 419 CD LYS A 30 -2.741 1.497 -8.461 1.00 0.00 C ATOM 420 CE LYS A 30 -3.411 0.728 -9.602 1.00 0.00 C ATOM 421 NZ LYS A 30 -2.940 1.401 -10.844 1.00 0.00 N ATOM 0 H LYS A 30 -1.581 0.918 -3.470 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.588 -1.115 -5.374 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.295 1.567 -6.064 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.926 0.171 -7.057 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.462 -0.191 -7.318 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.696 1.355 -6.526 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.131 2.514 -8.417 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.669 1.574 -8.642 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.126 -0.324 -9.590 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -4.497 0.765 -9.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -3.356 0.931 -11.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.231 2.399 -10.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.903 1.344 -10.898 1.00 0.00 H new ATOM 435 N CYS A 31 0.158 -1.516 -5.750 1.00 0.00 N ATOM 436 CA CYS A 31 1.471 -2.155 -5.444 1.00 0.00 C ATOM 437 C CYS A 31 2.586 -1.398 -6.175 1.00 0.00 C ATOM 438 O CYS A 31 2.846 -1.632 -7.338 1.00 0.00 O ATOM 439 CB CYS A 31 1.342 -3.589 -5.969 1.00 0.00 C ATOM 440 SG CYS A 31 2.985 -4.336 -6.142 1.00 0.00 S ATOM 0 H CYS A 31 -0.121 -1.547 -6.731 1.00 0.00 H new ATOM 0 HA CYS A 31 1.717 -2.141 -4.382 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.734 -4.182 -5.286 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.831 -3.588 -6.932 1.00 0.00 H new ATOM 445 N MET A 32 3.239 -0.483 -5.506 1.00 0.00 N ATOM 446 CA MET A 32 4.325 0.297 -6.171 1.00 0.00 C ATOM 447 C MET A 32 5.691 -0.063 -5.580 1.00 0.00 C ATOM 448 O MET A 32 5.803 -0.444 -4.432 1.00 0.00 O ATOM 449 CB MET A 32 3.994 1.762 -5.883 1.00 0.00 C ATOM 450 CG MET A 32 3.715 2.498 -7.197 1.00 0.00 C ATOM 451 SD MET A 32 4.677 4.030 -7.245 1.00 0.00 S ATOM 452 CE MET A 32 6.294 3.273 -7.544 1.00 0.00 C ATOM 0 H MET A 32 3.067 -0.243 -4.530 1.00 0.00 H new ATOM 0 HA MET A 32 4.379 0.087 -7.239 1.00 0.00 H new ATOM 0 HB2 MET A 32 3.125 1.826 -5.228 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.824 2.236 -5.359 1.00 0.00 H new ATOM 0 HG2 MET A 32 3.977 1.864 -8.044 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.651 2.721 -7.283 1.00 0.00 H new ATOM 0 HE1 MET A 32 6.898 3.938 -8.161 1.00 0.00 H new ATOM 0 HE2 MET A 32 6.798 3.103 -6.592 1.00 0.00 H new ATOM 0 HE3 MET A 32 6.161 2.322 -8.059 1.00 0.00 H new ATOM 462 N ASN A 33 6.733 0.066 -6.357 1.00 0.00 N ATOM 463 CA ASN A 33 8.097 -0.258 -5.845 1.00 0.00 C ATOM 464 C ASN A 33 8.079 -1.580 -5.077 1.00 0.00 C ATOM 465 O ASN A 33 8.641 -1.693 -4.006 1.00 0.00 O ATOM 466 CB ASN A 33 8.451 0.896 -4.908 1.00 0.00 C ATOM 467 CG ASN A 33 9.926 0.800 -4.515 1.00 0.00 C ATOM 468 OD1 ASN A 33 10.259 0.822 -3.346 1.00 0.00 O ATOM 469 ND2 ASN A 33 10.831 0.694 -5.448 1.00 0.00 N ATOM 0 H ASN A 33 6.699 0.382 -7.326 1.00 0.00 H new ATOM 0 HA ASN A 33 8.822 -0.370 -6.651 1.00 0.00 H new ATOM 0 HB2 ASN A 33 8.256 1.850 -5.398 1.00 0.00 H new ATOM 0 HB3 ASN A 33 7.823 0.861 -4.018 1.00 0.00 H new ATOM 0 HD21 ASN A 33 11.817 0.630 -5.197 1.00 0.00 H new ATOM 0 HD22 ASN A 33 10.552 0.675 -6.429 1.00 0.00 H new ATOM 476 N ASN A 34 7.436 -2.581 -5.610 1.00 0.00 N ATOM 477 CA ASN A 34 7.387 -3.890 -4.900 1.00 0.00 C ATOM 478 C ASN A 34 6.828 -3.698 -3.490 1.00 0.00 C ATOM 479 O ASN A 34 6.977 -4.541 -2.629 1.00 0.00 O ATOM 480 CB ASN A 34 8.839 -4.366 -4.848 1.00 0.00 C ATOM 481 CG ASN A 34 9.184 -5.073 -6.158 1.00 0.00 C ATOM 482 OD1 ASN A 34 8.890 -4.497 -7.292 1.00 0.00 O flip ATOM 483 ND2 ASN A 34 9.724 -6.162 -6.151 1.00 0.00 N flip ATOM 0 H ASN A 34 6.944 -2.550 -6.503 1.00 0.00 H new ATOM 0 HA ASN A 34 6.743 -4.613 -5.401 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.507 -3.519 -4.692 1.00 0.00 H new ATOM 0 HB3 ASN A 34 8.982 -5.044 -4.007 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.954 -6.612 -5.265 1.00 0.00 H new ATOM 0 HD22 ASN A 34 9.948 -6.626 -7.031 1.00 0.00 H new ATOM 490 N LYS A 35 6.178 -2.592 -3.256 1.00 0.00 N ATOM 491 CA LYS A 35 5.595 -2.331 -1.911 1.00 0.00 C ATOM 492 C LYS A 35 4.151 -1.847 -2.067 1.00 0.00 C ATOM 493 O LYS A 35 3.701 -1.550 -3.156 1.00 0.00 O ATOM 494 CB LYS A 35 6.463 -1.229 -1.301 1.00 0.00 C ATOM 495 CG LYS A 35 7.718 -1.841 -0.672 1.00 0.00 C ATOM 496 CD LYS A 35 8.748 -0.736 -0.424 1.00 0.00 C ATOM 497 CE LYS A 35 10.017 -1.338 0.188 1.00 0.00 C ATOM 498 NZ LYS A 35 10.978 -0.201 0.293 1.00 0.00 N ATOM 0 H LYS A 35 6.025 -1.854 -3.943 1.00 0.00 H new ATOM 0 HA LYS A 35 5.579 -3.222 -1.284 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.745 -0.509 -2.069 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.896 -0.684 -0.546 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.465 -2.336 0.266 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.135 -2.602 -1.331 1.00 0.00 H new ATOM 0 HD2 LYS A 35 8.988 -0.233 -1.361 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.333 0.018 0.245 1.00 0.00 H new ATOM 0 HE2 LYS A 35 9.814 -1.774 1.166 1.00 0.00 H new ATOM 0 HE3 LYS A 35 10.417 -2.135 -0.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 11.872 -0.539 0.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 11.159 0.190 -0.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 10.575 0.539 0.902 1.00 0.00 H new ATOM 512 N CYS A 36 3.421 -1.764 -0.992 1.00 0.00 N ATOM 513 CA CYS A 36 2.007 -1.302 -1.088 1.00 0.00 C ATOM 514 C CYS A 36 1.943 0.228 -1.073 1.00 0.00 C ATOM 515 O CYS A 36 2.585 0.875 -0.270 1.00 0.00 O ATOM 516 CB CYS A 36 1.329 -1.884 0.151 1.00 0.00 C ATOM 517 SG CYS A 36 1.090 -3.661 -0.081 1.00 0.00 S ATOM 0 H CYS A 36 3.740 -1.995 -0.051 1.00 0.00 H new ATOM 0 HA CYS A 36 1.524 -1.623 -2.011 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.940 -1.699 1.035 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.370 -1.395 0.319 1.00 0.00 H new ATOM 522 N ARG A 37 1.175 0.815 -1.954 1.00 0.00 N ATOM 523 CA ARG A 37 1.081 2.302 -1.978 1.00 0.00 C ATOM 524 C ARG A 37 -0.389 2.737 -1.939 1.00 0.00 C ATOM 525 O ARG A 37 -1.212 2.233 -2.671 1.00 0.00 O ATOM 526 CB ARG A 37 1.738 2.718 -3.300 1.00 0.00 C ATOM 527 CG ARG A 37 1.211 4.091 -3.729 1.00 0.00 C ATOM 528 CD ARG A 37 1.995 4.595 -4.940 1.00 0.00 C ATOM 529 NE ARG A 37 0.945 5.067 -5.889 1.00 0.00 N ATOM 530 CZ ARG A 37 1.147 6.115 -6.645 1.00 0.00 C ATOM 531 NH1 ARG A 37 2.303 6.725 -6.645 1.00 0.00 N ATOM 532 NH2 ARG A 37 0.189 6.544 -7.420 1.00 0.00 N ATOM 0 H ARG A 37 0.612 0.331 -2.654 1.00 0.00 H new ATOM 0 HA ARG A 37 1.569 2.765 -1.120 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.821 2.754 -3.183 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.525 1.978 -4.072 1.00 0.00 H new ATOM 0 HG2 ARG A 37 0.151 4.023 -3.974 1.00 0.00 H new ATOM 0 HG3 ARG A 37 1.303 4.799 -2.905 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.675 5.402 -4.666 1.00 0.00 H new ATOM 0 HD3 ARG A 37 2.601 3.803 -5.379 1.00 0.00 H new ATOM 0 HE ARG A 37 0.058 4.566 -5.949 1.00 0.00 H new ATOM 0 HH11 ARG A 37 3.059 6.385 -6.051 1.00 0.00 H new ATOM 0 HH12 ARG A 37 2.449 7.541 -7.239 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -0.710 6.063 -7.434 1.00 0.00 H new ATOM 0 HH22 ARG A 37 0.339 7.361 -8.012 1.00 0.00 H new ATOM 546 N CYS A 38 -0.722 3.676 -1.097 1.00 0.00 N ATOM 547 CA CYS A 38 -2.137 4.140 -1.027 1.00 0.00 C ATOM 548 C CYS A 38 -2.221 5.623 -1.382 1.00 0.00 C ATOM 549 O CYS A 38 -1.292 6.375 -1.164 1.00 0.00 O ATOM 550 CB CYS A 38 -2.567 3.908 0.421 1.00 0.00 C ATOM 551 SG CYS A 38 -2.860 2.144 0.681 1.00 0.00 S ATOM 0 H CYS A 38 -0.079 4.141 -0.456 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.780 3.607 -1.728 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.795 4.265 1.103 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.472 4.475 0.639 1.00 0.00 H new ATOM 556 N TYR A 39 -3.328 6.054 -1.923 1.00 0.00 N ATOM 557 CA TYR A 39 -3.453 7.498 -2.282 1.00 0.00 C ATOM 558 C TYR A 39 -4.633 8.129 -1.542 1.00 0.00 C ATOM 559 O TYR A 39 -5.714 7.576 -1.484 1.00 0.00 O ATOM 560 CB TYR A 39 -3.676 7.531 -3.798 1.00 0.00 C ATOM 561 CG TYR A 39 -4.903 6.728 -4.163 1.00 0.00 C ATOM 562 CD1 TYR A 39 -4.818 5.335 -4.281 1.00 0.00 C ATOM 563 CD2 TYR A 39 -6.124 7.376 -4.390 1.00 0.00 C ATOM 564 CE1 TYR A 39 -5.951 4.591 -4.624 1.00 0.00 C ATOM 565 CE2 TYR A 39 -7.259 6.630 -4.735 1.00 0.00 C ATOM 566 CZ TYR A 39 -7.172 5.237 -4.850 1.00 0.00 C ATOM 567 OH TYR A 39 -8.287 4.501 -5.191 1.00 0.00 O ATOM 0 H TYR A 39 -4.143 5.477 -2.131 1.00 0.00 H new ATOM 0 HA TYR A 39 -2.566 8.065 -2.000 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -3.794 8.561 -4.133 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -2.803 7.127 -4.310 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.877 4.835 -4.107 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.191 8.450 -4.299 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -5.884 3.517 -4.715 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -8.200 7.129 -4.912 1.00 0.00 H new ATOM 0 HH TYR A 39 -9.016 5.107 -5.440 1.00 0.00 H new ATOM 577 N THR A 40 -4.430 9.284 -0.969 1.00 0.00 N ATOM 578 CA THR A 40 -5.533 9.956 -0.224 1.00 0.00 C ATOM 579 C THR A 40 -5.640 11.425 -0.645 1.00 0.00 C ATOM 580 O THR A 40 -4.792 11.866 -1.402 1.00 0.00 O ATOM 581 CB THR A 40 -5.131 9.851 1.248 1.00 0.00 C ATOM 582 OG1 THR A 40 -3.716 9.769 1.343 1.00 0.00 O ATOM 583 CG2 THR A 40 -5.759 8.600 1.864 1.00 0.00 C ATOM 584 OXT THR A 40 -6.568 12.082 -0.203 1.00 0.00 O ATOM 0 H THR A 40 -3.546 9.792 -0.985 1.00 0.00 H new ATOM 0 HA THR A 40 -6.503 9.499 -0.419 1.00 0.00 H new ATOM 0 HB THR A 40 -5.483 10.731 1.786 1.00 0.00 H new ATOM 0 HG1 THR A 40 -3.455 9.703 2.285 1.00 0.00 H new ATOM 0 HG21 THR A 40 -5.471 8.527 2.913 1.00 0.00 H new ATOM 0 HG22 THR A 40 -6.845 8.663 1.789 1.00 0.00 H new ATOM 0 HG23 THR A 40 -5.409 7.717 1.330 1.00 0.00 H new