USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=7 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 HE2:sc= -0.256 K(o=-0.18,f=-2.7) USER MOD Set 1.2: A 39 TYR OH : rot 180:sc= 0.08 USER MOD Single : A 13 SER OG : rot 180:sc= 0 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 -145:sc= -0.182 (180deg=-0.981) USER MOD Single : A 33 ASN : amide:sc= -0.0316 K(o=-0.032,f=-1.4!) USER MOD Single : A 34 ASN :FLIP amide:sc= -0.145 F(o=-1.2,f=-0.15) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 11:sc= 0.934 USER MOD ----------------------------------------------------------------- ATOM 72 N LEU A 6 3.878 2.168 2.358 1.00 0.00 N ATOM 73 CA LEU A 6 4.216 1.326 3.548 1.00 0.00 C ATOM 74 C LEU A 6 5.520 0.561 3.310 1.00 0.00 C ATOM 75 O LEU A 6 6.020 0.494 2.205 1.00 0.00 O ATOM 76 CB LEU A 6 3.059 0.335 3.699 1.00 0.00 C ATOM 77 CG LEU A 6 1.722 1.046 3.493 1.00 0.00 C ATOM 78 CD1 LEU A 6 0.609 -0.001 3.407 1.00 0.00 C ATOM 79 CD2 LEU A 6 1.449 1.980 4.674 1.00 0.00 C ATOM 0 HA LEU A 6 4.352 1.938 4.440 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.165 -0.472 2.974 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.088 -0.120 4.689 1.00 0.00 H new ATOM 0 HG LEU A 6 1.755 1.629 2.573 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.349 0.498 3.260 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.803 -0.670 2.568 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.580 -0.578 4.331 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.495 2.486 4.525 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.412 1.400 5.596 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.246 2.721 4.744 1.00 0.00 H new ATOM 91 N ASP A 7 6.064 -0.034 4.338 1.00 0.00 N ATOM 92 CA ASP A 7 7.321 -0.815 4.164 1.00 0.00 C ATOM 93 C ASP A 7 6.988 -2.191 3.579 1.00 0.00 C ATOM 94 O ASP A 7 7.846 -3.034 3.413 1.00 0.00 O ATOM 95 CB ASP A 7 7.902 -0.958 5.572 1.00 0.00 C ATOM 96 CG ASP A 7 9.400 -1.257 5.482 1.00 0.00 C ATOM 97 OD1 ASP A 7 9.741 -2.354 5.069 1.00 0.00 O ATOM 98 OD2 ASP A 7 10.181 -0.386 5.826 1.00 0.00 O ATOM 0 H ASP A 7 5.693 -0.013 5.288 1.00 0.00 H new ATOM 0 HA ASP A 7 8.025 -0.332 3.487 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.737 -0.042 6.139 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.393 -1.760 6.107 1.00 0.00 H new ATOM 103 N LEU A 8 5.738 -2.420 3.269 1.00 0.00 N ATOM 104 CA LEU A 8 5.332 -3.733 2.698 1.00 0.00 C ATOM 105 C LEU A 8 5.254 -3.646 1.174 1.00 0.00 C ATOM 106 O LEU A 8 4.703 -2.714 0.619 1.00 0.00 O ATOM 107 CB LEU A 8 3.947 -4.008 3.288 1.00 0.00 C ATOM 108 CG LEU A 8 4.080 -4.387 4.763 1.00 0.00 C ATOM 109 CD1 LEU A 8 2.826 -3.946 5.522 1.00 0.00 C ATOM 110 CD2 LEU A 8 4.239 -5.903 4.884 1.00 0.00 C ATOM 0 H LEU A 8 4.979 -1.749 3.389 1.00 0.00 H new ATOM 0 HA LEU A 8 6.044 -4.524 2.935 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.316 -3.125 3.185 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.461 -4.814 2.738 1.00 0.00 H new ATOM 0 HG LEU A 8 4.953 -3.891 5.187 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.923 -4.217 6.573 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.709 -2.866 5.435 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.952 -4.441 5.099 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.334 -6.176 5.935 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.365 -6.396 4.459 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.132 -6.219 4.345 1.00 0.00 H new ATOM 122 N ALA A 9 5.800 -4.614 0.494 1.00 0.00 N ATOM 123 CA ALA A 9 5.760 -4.598 -0.994 1.00 0.00 C ATOM 124 C ALA A 9 4.395 -5.090 -1.484 1.00 0.00 C ATOM 125 O ALA A 9 3.671 -5.752 -0.767 1.00 0.00 O ATOM 126 CB ALA A 9 6.868 -5.560 -1.422 1.00 0.00 C ATOM 0 H ALA A 9 6.274 -5.418 0.906 1.00 0.00 H new ATOM 0 HA ALA A 9 5.905 -3.600 -1.409 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.908 -5.608 -2.510 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.825 -5.206 -1.039 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.662 -6.553 -1.022 1.00 0.00 H new ATOM 132 N CYS A 10 4.033 -4.768 -2.697 1.00 0.00 N ATOM 133 CA CYS A 10 2.710 -5.217 -3.220 1.00 0.00 C ATOM 134 C CYS A 10 2.807 -6.644 -3.770 1.00 0.00 C ATOM 135 O CYS A 10 3.787 -7.334 -3.573 1.00 0.00 O ATOM 136 CB CYS A 10 2.361 -4.222 -4.331 1.00 0.00 C ATOM 137 SG CYS A 10 3.367 -4.556 -5.799 1.00 0.00 S ATOM 0 H CYS A 10 4.593 -4.216 -3.346 1.00 0.00 H new ATOM 0 HA CYS A 10 1.945 -5.237 -2.443 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.303 -4.299 -4.580 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.534 -3.203 -3.985 1.00 0.00 H new ATOM 142 N GLY A 11 1.789 -7.090 -4.454 1.00 0.00 N ATOM 143 CA GLY A 11 1.806 -8.472 -5.014 1.00 0.00 C ATOM 144 C GLY A 11 0.447 -9.125 -4.762 1.00 0.00 C ATOM 145 O GLY A 11 -0.096 -9.807 -5.609 1.00 0.00 O ATOM 0 H GLY A 11 0.943 -6.555 -4.650 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.018 -8.443 -6.083 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.598 -9.058 -4.548 1.00 0.00 H new ATOM 149 N ALA A 12 -0.110 -8.911 -3.601 1.00 0.00 N ATOM 150 CA ALA A 12 -1.440 -9.504 -3.284 1.00 0.00 C ATOM 151 C ALA A 12 -2.324 -8.451 -2.610 1.00 0.00 C ATOM 152 O ALA A 12 -2.066 -8.027 -1.501 1.00 0.00 O ATOM 153 CB ALA A 12 -1.146 -10.658 -2.325 1.00 0.00 C ATOM 0 H ALA A 12 0.301 -8.349 -2.856 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.968 -9.848 -4.173 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.080 -11.146 -2.045 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.492 -11.380 -2.814 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.656 -10.272 -1.431 1.00 0.00 H new ATOM 159 N SER A 13 -3.358 -8.020 -3.276 1.00 0.00 N ATOM 160 CA SER A 13 -4.255 -6.987 -2.682 1.00 0.00 C ATOM 161 C SER A 13 -4.531 -7.291 -1.207 1.00 0.00 C ATOM 162 O SER A 13 -4.644 -6.398 -0.391 1.00 0.00 O ATOM 163 CB SER A 13 -5.546 -7.072 -3.493 1.00 0.00 C ATOM 164 OG SER A 13 -5.796 -5.818 -4.112 1.00 0.00 O ATOM 0 H SER A 13 -3.622 -8.338 -4.208 1.00 0.00 H new ATOM 0 HA SER A 13 -3.809 -5.993 -2.718 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.463 -7.853 -4.249 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.379 -7.343 -2.844 1.00 0.00 H new ATOM 0 HG SER A 13 -6.623 -5.870 -4.635 1.00 0.00 H new ATOM 170 N ARG A 14 -4.652 -8.542 -0.859 1.00 0.00 N ATOM 171 CA ARG A 14 -4.935 -8.896 0.562 1.00 0.00 C ATOM 172 C ARG A 14 -3.735 -8.561 1.458 1.00 0.00 C ATOM 173 O ARG A 14 -3.886 -8.006 2.528 1.00 0.00 O ATOM 174 CB ARG A 14 -5.190 -10.403 0.548 1.00 0.00 C ATOM 175 CG ARG A 14 -5.768 -10.838 1.896 1.00 0.00 C ATOM 176 CD ARG A 14 -6.474 -12.186 1.737 1.00 0.00 C ATOM 177 NE ARG A 14 -7.877 -11.846 1.371 1.00 0.00 N ATOM 178 CZ ARG A 14 -8.723 -11.465 2.291 1.00 0.00 C ATOM 179 NH1 ARG A 14 -8.347 -11.381 3.538 1.00 0.00 N ATOM 180 NH2 ARG A 14 -9.951 -11.167 1.962 1.00 0.00 N ATOM 0 H ARG A 14 -4.567 -9.334 -1.496 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.782 -8.338 0.960 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.882 -10.658 -0.255 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.261 -10.937 0.350 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.972 -10.917 2.636 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.470 -10.089 2.262 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.000 -12.791 0.964 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.436 -12.763 2.661 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.179 -11.911 0.399 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.389 -11.613 3.798 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.012 -11.083 4.252 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.248 -11.232 0.988 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.613 -10.869 2.679 1.00 0.00 H new ATOM 194 N GLU A 15 -2.549 -8.901 1.036 1.00 0.00 N ATOM 195 CA GLU A 15 -1.345 -8.611 1.870 1.00 0.00 C ATOM 196 C GLU A 15 -1.213 -7.109 2.139 1.00 0.00 C ATOM 197 O GLU A 15 -0.870 -6.694 3.228 1.00 0.00 O ATOM 198 CB GLU A 15 -0.163 -9.111 1.037 1.00 0.00 C ATOM 199 CG GLU A 15 1.130 -8.933 1.832 1.00 0.00 C ATOM 200 CD GLU A 15 1.935 -10.233 1.795 1.00 0.00 C ATOM 201 OE1 GLU A 15 2.197 -10.714 0.705 1.00 0.00 O ATOM 202 OE2 GLU A 15 2.274 -10.726 2.858 1.00 0.00 O ATOM 0 H GLU A 15 -2.359 -9.368 0.149 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.400 -9.094 2.845 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.303 -10.161 0.780 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.105 -8.558 0.099 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.718 -8.117 1.412 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.901 -8.664 2.863 1.00 0.00 H new ATOM 209 N CYS A 16 -1.470 -6.288 1.158 1.00 0.00 N ATOM 210 CA CYS A 16 -1.342 -4.818 1.373 1.00 0.00 C ATOM 211 C CYS A 16 -2.636 -4.243 1.953 1.00 0.00 C ATOM 212 O CYS A 16 -2.668 -3.126 2.431 1.00 0.00 O ATOM 213 CB CYS A 16 -1.064 -4.238 -0.011 1.00 0.00 C ATOM 214 SG CYS A 16 0.717 -4.290 -0.331 1.00 0.00 S ATOM 0 H CYS A 16 -1.762 -6.569 0.222 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.551 -4.575 2.082 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.599 -4.807 -0.771 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.426 -3.211 -0.068 1.00 0.00 H new ATOM 219 N TYR A 17 -3.700 -4.997 1.928 1.00 0.00 N ATOM 220 CA TYR A 17 -4.982 -4.487 2.493 1.00 0.00 C ATOM 221 C TYR A 17 -4.903 -4.470 4.024 1.00 0.00 C ATOM 222 O TYR A 17 -5.215 -3.485 4.664 1.00 0.00 O ATOM 223 CB TYR A 17 -6.052 -5.477 2.014 1.00 0.00 C ATOM 224 CG TYR A 17 -7.279 -5.367 2.891 1.00 0.00 C ATOM 225 CD1 TYR A 17 -7.365 -6.121 4.068 1.00 0.00 C ATOM 226 CD2 TYR A 17 -8.327 -4.510 2.532 1.00 0.00 C ATOM 227 CE1 TYR A 17 -8.498 -6.019 4.884 1.00 0.00 C ATOM 228 CE2 TYR A 17 -9.460 -4.407 3.350 1.00 0.00 C ATOM 229 CZ TYR A 17 -9.545 -5.162 4.526 1.00 0.00 C ATOM 230 OH TYR A 17 -10.661 -5.059 5.332 1.00 0.00 O ATOM 0 H TYR A 17 -3.738 -5.941 1.543 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.205 -3.469 2.172 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.315 -5.269 0.977 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -5.661 -6.494 2.046 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -6.557 -6.781 4.346 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.262 -3.928 1.624 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -8.564 -6.602 5.791 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -10.268 -3.745 3.073 1.00 0.00 H new ATOM 0 HH TYR A 17 -11.291 -4.420 4.938 1.00 0.00 H new ATOM 240 N ASP A 18 -4.487 -5.558 4.611 1.00 0.00 N ATOM 241 CA ASP A 18 -4.382 -5.621 6.097 1.00 0.00 C ATOM 242 C ASP A 18 -3.563 -4.441 6.641 1.00 0.00 C ATOM 243 O ASP A 18 -3.991 -3.763 7.554 1.00 0.00 O ATOM 244 CB ASP A 18 -3.672 -6.946 6.381 1.00 0.00 C ATOM 245 CG ASP A 18 -4.641 -7.906 7.073 1.00 0.00 C ATOM 246 OD1 ASP A 18 -5.419 -8.535 6.375 1.00 0.00 O ATOM 247 OD2 ASP A 18 -4.589 -7.997 8.288 1.00 0.00 O ATOM 0 H ASP A 18 -4.214 -6.411 4.123 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.358 -5.562 6.578 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.312 -7.384 5.450 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.800 -6.775 7.012 1.00 0.00 H new ATOM 252 N PRO A 19 -2.402 -4.240 6.070 1.00 0.00 N ATOM 253 CA PRO A 19 -1.515 -3.137 6.519 1.00 0.00 C ATOM 254 C PRO A 19 -2.060 -1.769 6.090 1.00 0.00 C ATOM 255 O PRO A 19 -2.350 -0.923 6.913 1.00 0.00 O ATOM 256 CB PRO A 19 -0.190 -3.435 5.820 1.00 0.00 C ATOM 257 CG PRO A 19 -0.555 -4.251 4.623 1.00 0.00 C ATOM 258 CD PRO A 19 -1.811 -5.008 4.968 1.00 0.00 C ATOM 0 HA PRO A 19 -1.426 -3.089 7.604 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.318 -2.515 5.530 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.488 -3.980 6.477 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -0.717 -3.611 3.756 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.251 -4.939 4.366 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.488 -5.067 4.115 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.589 -6.032 5.270 1.00 0.00 H new ATOM 266 N CYS A 20 -2.193 -1.539 4.812 1.00 0.00 N ATOM 267 CA CYS A 20 -2.706 -0.219 4.343 1.00 0.00 C ATOM 268 C CYS A 20 -4.010 0.123 5.064 1.00 0.00 C ATOM 269 O CYS A 20 -4.325 1.275 5.292 1.00 0.00 O ATOM 270 CB CYS A 20 -2.947 -0.393 2.842 1.00 0.00 C ATOM 271 SG CYS A 20 -3.674 1.124 2.166 1.00 0.00 S ATOM 0 H CYS A 20 -1.969 -2.206 4.073 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.008 0.593 4.547 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.008 -0.616 2.336 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.613 -1.238 2.665 1.00 0.00 H new ATOM 276 N PHE A 21 -4.768 -0.873 5.424 1.00 0.00 N ATOM 277 CA PHE A 21 -6.057 -0.612 6.129 1.00 0.00 C ATOM 278 C PHE A 21 -5.828 -0.472 7.637 1.00 0.00 C ATOM 279 O PHE A 21 -6.495 0.293 8.306 1.00 0.00 O ATOM 280 CB PHE A 21 -6.926 -1.833 5.831 1.00 0.00 C ATOM 281 CG PHE A 21 -8.313 -1.614 6.387 1.00 0.00 C ATOM 282 CD1 PHE A 21 -9.140 -0.629 5.833 1.00 0.00 C ATOM 283 CD2 PHE A 21 -8.772 -2.396 7.454 1.00 0.00 C ATOM 284 CE1 PHE A 21 -10.426 -0.426 6.346 1.00 0.00 C ATOM 285 CE2 PHE A 21 -10.060 -2.192 7.967 1.00 0.00 C ATOM 286 CZ PHE A 21 -10.886 -1.206 7.413 1.00 0.00 C ATOM 0 H PHE A 21 -4.553 -1.857 5.262 1.00 0.00 H new ATOM 0 HA PHE A 21 -6.524 0.315 5.796 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.977 -2.002 4.755 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.482 -2.725 6.274 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.785 -0.026 5.010 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -8.134 -3.156 7.881 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -11.064 0.333 5.918 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -10.416 -2.795 8.789 1.00 0.00 H new ATOM 0 HZ PHE A 21 -11.878 -1.048 7.809 1.00 0.00 H new ATOM 296 N LYS A 22 -4.893 -1.202 8.180 1.00 0.00 N ATOM 297 CA LYS A 22 -4.632 -1.104 9.645 1.00 0.00 C ATOM 298 C LYS A 22 -3.785 0.133 9.946 1.00 0.00 C ATOM 299 O LYS A 22 -3.789 0.649 11.047 1.00 0.00 O ATOM 300 CB LYS A 22 -3.865 -2.379 9.999 1.00 0.00 C ATOM 301 CG LYS A 22 -4.845 -3.549 10.106 1.00 0.00 C ATOM 302 CD LYS A 22 -4.066 -4.862 10.202 1.00 0.00 C ATOM 303 CE LYS A 22 -3.990 -5.306 11.665 1.00 0.00 C ATOM 304 NZ LYS A 22 -3.756 -6.776 11.612 1.00 0.00 N ATOM 0 H LYS A 22 -4.300 -1.860 7.675 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.551 -1.010 10.223 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.114 -2.588 9.237 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.334 -2.247 10.942 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.480 -3.426 10.983 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.502 -3.567 9.237 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.554 -5.631 9.603 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.062 -4.732 9.798 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.182 -4.797 12.190 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.913 -5.072 12.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.693 -7.153 12.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.544 -7.235 11.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.867 -6.968 11.107 1.00 0.00 H new ATOM 318 N ALA A 23 -3.055 0.612 8.977 1.00 0.00 N ATOM 319 CA ALA A 23 -2.205 1.814 9.207 1.00 0.00 C ATOM 320 C ALA A 23 -2.993 3.092 8.912 1.00 0.00 C ATOM 321 O ALA A 23 -3.138 3.952 9.759 1.00 0.00 O ATOM 322 CB ALA A 23 -1.044 1.667 8.224 1.00 0.00 C ATOM 0 H ALA A 23 -3.010 0.223 8.035 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.865 1.885 10.240 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -0.368 2.516 8.329 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.503 0.744 8.435 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.431 1.636 7.206 1.00 0.00 H new ATOM 328 N PHE A 24 -3.497 3.229 7.717 1.00 0.00 N ATOM 329 CA PHE A 24 -4.266 4.459 7.373 1.00 0.00 C ATOM 330 C PHE A 24 -5.705 4.352 7.885 1.00 0.00 C ATOM 331 O PHE A 24 -6.015 4.765 8.985 1.00 0.00 O ATOM 332 CB PHE A 24 -4.237 4.524 5.846 1.00 0.00 C ATOM 333 CG PHE A 24 -2.834 4.843 5.387 1.00 0.00 C ATOM 334 CD1 PHE A 24 -2.107 5.861 6.015 1.00 0.00 C ATOM 335 CD2 PHE A 24 -2.257 4.118 4.336 1.00 0.00 C ATOM 336 CE1 PHE A 24 -0.806 6.156 5.592 1.00 0.00 C ATOM 337 CE2 PHE A 24 -0.955 4.412 3.913 1.00 0.00 C ATOM 338 CZ PHE A 24 -0.229 5.432 4.542 1.00 0.00 C ATOM 0 H PHE A 24 -3.410 2.545 6.965 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.841 5.354 7.828 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.563 3.573 5.424 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.931 5.286 5.490 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.550 6.419 6.826 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.817 3.332 3.852 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.247 6.943 6.076 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.511 3.853 3.103 1.00 0.00 H new ATOM 0 HZ PHE A 24 0.775 5.660 4.217 1.00 0.00 H new ATOM 348 N GLY A 25 -6.585 3.800 7.098 1.00 0.00 N ATOM 349 CA GLY A 25 -7.998 3.666 7.537 1.00 0.00 C ATOM 350 C GLY A 25 -8.840 3.147 6.372 1.00 0.00 C ATOM 351 O GLY A 25 -9.662 2.266 6.531 1.00 0.00 O ATOM 0 H GLY A 25 -6.384 3.435 6.167 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.065 2.982 8.383 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.379 4.630 7.876 1.00 0.00 H new ATOM 355 N ARG A 26 -8.636 3.681 5.199 1.00 0.00 N ATOM 356 CA ARG A 26 -9.417 3.213 4.019 1.00 0.00 C ATOM 357 C ARG A 26 -8.552 2.291 3.157 1.00 0.00 C ATOM 358 O ARG A 26 -7.560 2.706 2.593 1.00 0.00 O ATOM 359 CB ARG A 26 -9.780 4.484 3.248 1.00 0.00 C ATOM 360 CG ARG A 26 -10.347 5.527 4.211 1.00 0.00 C ATOM 361 CD ARG A 26 -9.567 6.835 4.062 1.00 0.00 C ATOM 362 NE ARG A 26 -9.494 7.078 2.593 1.00 0.00 N ATOM 363 CZ ARG A 26 -10.517 7.587 1.957 1.00 0.00 C ATOM 364 NH1 ARG A 26 -11.617 7.872 2.602 1.00 0.00 N ATOM 365 NH2 ARG A 26 -10.441 7.807 0.672 1.00 0.00 N ATOM 0 H ARG A 26 -7.962 4.422 5.007 1.00 0.00 H new ATOM 0 HA ARG A 26 -10.304 2.649 4.306 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.898 4.881 2.746 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -10.512 4.254 2.473 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -11.403 5.695 4.001 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -10.279 5.165 5.237 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -10.071 7.655 4.573 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -8.571 6.752 4.498 1.00 0.00 H new ATOM 0 HE ARG A 26 -8.642 6.846 2.082 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -11.680 7.698 3.605 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -12.413 8.269 2.103 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -9.585 7.582 0.166 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -11.238 8.204 0.175 1.00 0.00 H new ATOM 379 N ALA A 27 -8.918 1.044 3.054 1.00 0.00 N ATOM 380 CA ALA A 27 -8.112 0.098 2.231 1.00 0.00 C ATOM 381 C ALA A 27 -8.219 0.461 0.747 1.00 0.00 C ATOM 382 O ALA A 27 -9.089 -0.013 0.044 1.00 0.00 O ATOM 383 CB ALA A 27 -8.725 -1.277 2.494 1.00 0.00 C ATOM 0 H ALA A 27 -9.739 0.639 3.503 1.00 0.00 H new ATOM 0 HA ALA A 27 -7.053 0.127 2.487 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -8.185 -2.032 1.922 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.656 -1.509 3.557 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.772 -1.272 2.191 1.00 0.00 H new ATOM 389 N HIS A 28 -7.339 1.297 0.267 1.00 0.00 N ATOM 390 CA HIS A 28 -7.386 1.689 -1.172 1.00 0.00 C ATOM 391 C HIS A 28 -6.072 2.363 -1.578 1.00 0.00 C ATOM 392 O HIS A 28 -5.684 3.378 -1.028 1.00 0.00 O ATOM 393 CB HIS A 28 -8.551 2.672 -1.282 1.00 0.00 C ATOM 394 CG HIS A 28 -9.092 2.651 -2.686 1.00 0.00 C ATOM 395 ND1 HIS A 28 -9.554 3.795 -3.318 1.00 0.00 N ATOM 396 CD2 HIS A 28 -9.252 1.632 -3.592 1.00 0.00 C ATOM 397 CE1 HIS A 28 -9.965 3.440 -4.549 1.00 0.00 C ATOM 398 NE2 HIS A 28 -9.803 2.133 -4.768 1.00 0.00 N ATOM 0 H HIS A 28 -6.589 1.726 0.809 1.00 0.00 H new ATOM 0 HA HIS A 28 -7.519 0.830 -1.829 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -9.335 2.404 -0.574 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -8.219 3.677 -1.024 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -9.578 4.735 -2.922 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -8.990 0.599 -3.419 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -10.376 4.129 -5.272 1.00 0.00 H new ATOM 406 N GLY A 29 -5.381 1.805 -2.535 1.00 0.00 N ATOM 407 CA GLY A 29 -4.094 2.411 -2.972 1.00 0.00 C ATOM 408 C GLY A 29 -3.618 1.746 -4.263 1.00 0.00 C ATOM 409 O GLY A 29 -4.391 1.484 -5.164 1.00 0.00 O ATOM 0 H GLY A 29 -5.653 0.957 -3.032 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -4.221 3.482 -3.130 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.342 2.291 -2.192 1.00 0.00 H new ATOM 413 N LYS A 30 -2.347 1.471 -4.355 1.00 0.00 N ATOM 414 CA LYS A 30 -1.808 0.822 -5.585 1.00 0.00 C ATOM 415 C LYS A 30 -0.397 0.287 -5.321 1.00 0.00 C ATOM 416 O LYS A 30 0.108 0.363 -4.219 1.00 0.00 O ATOM 417 CB LYS A 30 -1.774 1.931 -6.637 1.00 0.00 C ATOM 418 CG LYS A 30 -2.503 1.461 -7.897 1.00 0.00 C ATOM 419 CD LYS A 30 -1.537 1.476 -9.084 1.00 0.00 C ATOM 420 CE LYS A 30 -1.648 2.816 -9.814 1.00 0.00 C ATOM 421 NZ LYS A 30 -0.876 2.632 -11.075 1.00 0.00 N ATOM 0 H LYS A 30 -1.656 1.668 -3.631 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.415 -0.024 -5.907 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.246 2.832 -6.246 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.742 2.189 -6.876 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -2.897 0.456 -7.748 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.355 2.110 -8.100 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.515 1.322 -8.737 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.769 0.658 -9.766 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.688 3.068 -10.021 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.237 3.628 -9.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.905 3.510 -11.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.112 2.400 -10.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.295 1.857 -11.628 1.00 0.00 H new ATOM 435 N CYS A 31 0.243 -0.250 -6.322 1.00 0.00 N ATOM 436 CA CYS A 31 1.619 -0.785 -6.120 1.00 0.00 C ATOM 437 C CYS A 31 2.626 0.014 -6.957 1.00 0.00 C ATOM 438 O CYS A 31 2.458 0.195 -8.147 1.00 0.00 O ATOM 439 CB CYS A 31 1.556 -2.244 -6.588 1.00 0.00 C ATOM 440 SG CYS A 31 3.233 -2.866 -6.898 1.00 0.00 S ATOM 0 H CYS A 31 -0.126 -0.342 -7.269 1.00 0.00 H new ATOM 0 HA CYS A 31 1.943 -0.710 -5.082 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.065 -2.857 -5.832 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.957 -2.318 -7.496 1.00 0.00 H new ATOM 445 N MET A 32 3.676 0.482 -6.340 1.00 0.00 N ATOM 446 CA MET A 32 4.706 1.257 -7.088 1.00 0.00 C ATOM 447 C MET A 32 6.101 0.774 -6.686 1.00 0.00 C ATOM 448 O MET A 32 6.427 0.697 -5.518 1.00 0.00 O ATOM 449 CB MET A 32 4.498 2.712 -6.670 1.00 0.00 C ATOM 450 CG MET A 32 3.457 3.363 -7.584 1.00 0.00 C ATOM 451 SD MET A 32 4.166 3.602 -9.233 1.00 0.00 S ATOM 452 CE MET A 32 5.276 4.968 -8.811 1.00 0.00 C ATOM 0 H MET A 32 3.866 0.360 -5.345 1.00 0.00 H new ATOM 0 HA MET A 32 4.618 1.136 -8.168 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.167 2.759 -5.633 1.00 0.00 H new ATOM 0 HB3 MET A 32 5.440 3.257 -6.729 1.00 0.00 H new ATOM 0 HG2 MET A 32 2.568 2.735 -7.646 1.00 0.00 H new ATOM 0 HG3 MET A 32 3.142 4.321 -7.170 1.00 0.00 H new ATOM 0 HE1 MET A 32 5.338 5.659 -9.652 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.891 5.493 -7.937 1.00 0.00 H new ATOM 0 HE3 MET A 32 6.268 4.575 -8.590 1.00 0.00 H new ATOM 462 N ASN A 33 6.926 0.440 -7.641 1.00 0.00 N ATOM 463 CA ASN A 33 8.295 -0.046 -7.305 1.00 0.00 C ATOM 464 C ASN A 33 8.205 -1.212 -6.317 1.00 0.00 C ATOM 465 O ASN A 33 8.894 -1.247 -5.318 1.00 0.00 O ATOM 466 CB ASN A 33 8.998 1.150 -6.662 1.00 0.00 C ATOM 467 CG ASN A 33 9.004 2.327 -7.640 1.00 0.00 C ATOM 468 OD1 ASN A 33 8.830 2.146 -8.828 1.00 0.00 O ATOM 469 ND2 ASN A 33 9.201 3.535 -7.186 1.00 0.00 N ATOM 0 H ASN A 33 6.712 0.482 -8.637 1.00 0.00 H new ATOM 0 HA ASN A 33 8.834 -0.407 -8.181 1.00 0.00 H new ATOM 0 HB2 ASN A 33 8.489 1.432 -5.741 1.00 0.00 H new ATOM 0 HB3 ASN A 33 10.020 0.883 -6.392 1.00 0.00 H new ATOM 0 HD21 ASN A 33 9.209 4.327 -7.829 1.00 0.00 H new ATOM 0 HD22 ASN A 33 9.347 3.687 -6.188 1.00 0.00 H new ATOM 476 N ASN A 34 7.353 -2.162 -6.588 1.00 0.00 N ATOM 477 CA ASN A 34 7.205 -3.325 -5.665 1.00 0.00 C ATOM 478 C ASN A 34 6.760 -2.844 -4.280 1.00 0.00 C ATOM 479 O ASN A 34 6.805 -3.577 -3.311 1.00 0.00 O ATOM 480 CB ASN A 34 8.591 -3.968 -5.598 1.00 0.00 C ATOM 481 CG ASN A 34 9.083 -4.267 -7.016 1.00 0.00 C ATOM 482 OD1 ASN A 34 8.215 -4.400 -7.982 1.00 0.00 O flip ATOM 483 ND2 ASN A 34 10.270 -4.383 -7.246 1.00 0.00 N flip ATOM 0 H ASN A 34 6.751 -2.184 -7.411 1.00 0.00 H new ATOM 0 HA ASN A 34 6.452 -4.033 -6.011 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.289 -3.301 -5.092 1.00 0.00 H new ATOM 0 HB3 ASN A 34 8.549 -4.888 -5.014 1.00 0.00 H new ATOM 0 HD21 ASN A 34 10.948 -4.279 -6.491 1.00 0.00 H new ATOM 0 HD22 ASN A 34 10.589 -4.584 -8.194 1.00 0.00 H new ATOM 490 N LYS A 35 6.323 -1.617 -4.182 1.00 0.00 N ATOM 491 CA LYS A 35 5.866 -1.086 -2.864 1.00 0.00 C ATOM 492 C LYS A 35 4.390 -0.690 -2.953 1.00 0.00 C ATOM 493 O LYS A 35 3.923 -0.240 -3.979 1.00 0.00 O ATOM 494 CB LYS A 35 6.741 0.141 -2.602 1.00 0.00 C ATOM 495 CG LYS A 35 8.208 -0.287 -2.515 1.00 0.00 C ATOM 496 CD LYS A 35 8.471 -0.939 -1.156 1.00 0.00 C ATOM 497 CE LYS A 35 9.883 -1.531 -1.137 1.00 0.00 C ATOM 498 NZ LYS A 35 10.248 -1.601 0.305 1.00 0.00 N ATOM 0 H LYS A 35 6.263 -0.958 -4.958 1.00 0.00 H new ATOM 0 HA LYS A 35 5.955 -1.820 -2.063 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.611 0.871 -3.401 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.437 0.626 -1.674 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.442 -0.987 -3.317 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.858 0.578 -2.647 1.00 0.00 H new ATOM 0 HD2 LYS A 35 8.364 -0.202 -0.360 1.00 0.00 H new ATOM 0 HD3 LYS A 35 7.735 -1.721 -0.967 1.00 0.00 H new ATOM 0 HE2 LYS A 35 9.904 -2.518 -1.599 1.00 0.00 H new ATOM 0 HE3 LYS A 35 10.582 -0.905 -1.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 11.205 -1.997 0.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 10.226 -0.646 0.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 9.569 -2.209 0.806 1.00 0.00 H new ATOM 512 N CYS A 36 3.646 -0.862 -1.894 1.00 0.00 N ATOM 513 CA CYS A 36 2.198 -0.501 -1.944 1.00 0.00 C ATOM 514 C CYS A 36 1.979 0.964 -1.554 1.00 0.00 C ATOM 515 O CYS A 36 2.438 1.424 -0.524 1.00 0.00 O ATOM 516 CB CYS A 36 1.518 -1.436 -0.945 1.00 0.00 C ATOM 517 SG CYS A 36 0.996 -2.941 -1.805 1.00 0.00 S ATOM 0 H CYS A 36 3.974 -1.234 -1.002 1.00 0.00 H new ATOM 0 HA CYS A 36 1.791 -0.611 -2.949 1.00 0.00 H new ATOM 0 HB2 CYS A 36 2.204 -1.684 -0.135 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.657 -0.943 -0.494 1.00 0.00 H new ATOM 522 N ARG A 37 1.272 1.694 -2.376 1.00 0.00 N ATOM 523 CA ARG A 37 1.007 3.130 -2.075 1.00 0.00 C ATOM 524 C ARG A 37 -0.491 3.351 -1.843 1.00 0.00 C ATOM 525 O ARG A 37 -1.315 2.976 -2.653 1.00 0.00 O ATOM 526 CB ARG A 37 1.467 3.883 -3.324 1.00 0.00 C ATOM 527 CG ARG A 37 2.155 5.187 -2.916 1.00 0.00 C ATOM 528 CD ARG A 37 2.217 6.128 -4.121 1.00 0.00 C ATOM 529 NE ARG A 37 3.641 6.102 -4.555 1.00 0.00 N ATOM 530 CZ ARG A 37 4.089 7.003 -5.387 1.00 0.00 C ATOM 531 NH1 ARG A 37 3.286 7.922 -5.854 1.00 0.00 N ATOM 532 NH2 ARG A 37 5.341 6.984 -5.753 1.00 0.00 N ATOM 0 H ARG A 37 0.865 1.354 -3.247 1.00 0.00 H new ATOM 0 HA ARG A 37 1.524 3.468 -1.177 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.153 3.264 -3.902 1.00 0.00 H new ATOM 0 HB3 ARG A 37 0.613 4.097 -3.967 1.00 0.00 H new ATOM 0 HG2 ARG A 37 1.609 5.659 -2.100 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.161 4.981 -2.549 1.00 0.00 H new ATOM 0 HD2 ARG A 37 1.555 5.792 -4.919 1.00 0.00 H new ATOM 0 HD3 ARG A 37 1.905 7.137 -3.851 1.00 0.00 H new ATOM 0 HE ARG A 37 4.268 5.379 -4.202 1.00 0.00 H new ATOM 0 HH11 ARG A 37 2.307 7.937 -5.569 1.00 0.00 H new ATOM 0 HH12 ARG A 37 3.638 8.625 -6.504 1.00 0.00 H new ATOM 0 HH21 ARG A 37 5.968 6.266 -5.389 1.00 0.00 H new ATOM 0 HH22 ARG A 37 5.693 7.687 -6.403 1.00 0.00 H new ATOM 546 N CYS A 38 -0.853 3.961 -0.748 1.00 0.00 N ATOM 547 CA CYS A 38 -2.300 4.207 -0.477 1.00 0.00 C ATOM 548 C CYS A 38 -2.590 5.710 -0.521 1.00 0.00 C ATOM 549 O CYS A 38 -1.704 6.523 -0.360 1.00 0.00 O ATOM 550 CB CYS A 38 -2.545 3.650 0.928 1.00 0.00 C ATOM 551 SG CYS A 38 -2.251 1.862 0.933 1.00 0.00 S ATOM 0 H CYS A 38 -0.212 4.299 -0.030 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.947 3.734 -1.216 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.885 4.139 1.644 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.568 3.861 1.241 1.00 0.00 H new ATOM 556 N TYR A 39 -3.820 6.092 -0.742 1.00 0.00 N ATOM 557 CA TYR A 39 -4.135 7.551 -0.795 1.00 0.00 C ATOM 558 C TYR A 39 -5.444 7.851 -0.057 1.00 0.00 C ATOM 559 O TYR A 39 -6.322 7.017 0.038 1.00 0.00 O ATOM 560 CB TYR A 39 -4.252 7.884 -2.288 1.00 0.00 C ATOM 561 CG TYR A 39 -5.626 7.514 -2.803 1.00 0.00 C ATOM 562 CD1 TYR A 39 -5.876 6.216 -3.263 1.00 0.00 C ATOM 563 CD2 TYR A 39 -6.647 8.473 -2.823 1.00 0.00 C ATOM 564 CE1 TYR A 39 -7.147 5.876 -3.742 1.00 0.00 C ATOM 565 CE2 TYR A 39 -7.917 8.133 -3.303 1.00 0.00 C ATOM 566 CZ TYR A 39 -8.167 6.835 -3.762 1.00 0.00 C ATOM 567 OH TYR A 39 -9.420 6.500 -4.237 1.00 0.00 O ATOM 0 H TYR A 39 -4.612 5.466 -0.887 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.367 8.153 -0.308 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -4.071 8.947 -2.446 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -3.489 7.345 -2.849 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -5.089 5.477 -3.248 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.454 9.475 -2.468 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -7.341 4.874 -4.096 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -8.704 8.872 -3.319 1.00 0.00 H new ATOM 0 HH TYR A 39 -10.011 7.280 -4.180 1.00 0.00 H new ATOM 577 N THR A 40 -5.578 9.042 0.464 1.00 0.00 N ATOM 578 CA THR A 40 -6.826 9.404 1.194 1.00 0.00 C ATOM 579 C THR A 40 -7.662 10.375 0.355 1.00 0.00 C ATOM 580 O THR A 40 -8.832 10.095 0.150 1.00 0.00 O ATOM 581 CB THR A 40 -6.351 10.082 2.481 1.00 0.00 C ATOM 582 OG1 THR A 40 -5.757 11.333 2.166 1.00 0.00 O ATOM 583 CG2 THR A 40 -5.325 9.191 3.183 1.00 0.00 C ATOM 584 OXT THR A 40 -7.118 11.382 -0.067 1.00 0.00 O ATOM 0 H THR A 40 -4.876 9.780 0.415 1.00 0.00 H new ATOM 0 HA THR A 40 -7.452 8.536 1.399 1.00 0.00 H new ATOM 0 HB THR A 40 -7.203 10.240 3.142 1.00 0.00 H new ATOM 0 HG1 THR A 40 -5.941 11.556 1.230 1.00 0.00 H new ATOM 0 HG21 THR A 40 -4.988 9.676 4.099 1.00 0.00 H new ATOM 0 HG22 THR A 40 -5.782 8.232 3.427 1.00 0.00 H new ATOM 0 HG23 THR A 40 -4.472 9.029 2.524 1.00 0.00 H new