USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=5 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= -0.742 K(o=-0.87,f=0.0036!) USER MOD Set 1.2: A 39 TYR OH : rot 180:sc= -0.133 USER MOD Single : A 13 SER OG : rot 180:sc= 0.137 USER MOD Single : A 17 TYR OH : rot 80:sc= 0.194 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 -133:sc= -0.16 (180deg=-1.07) USER MOD Single : A 33 ASN : amide:sc= -0.0405 K(o=-0.04,f=-0.59) USER MOD Single : A 34 ASN : amide:sc= -1.12 K(o=-1.1,f=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 65:sc= 0.472 USER MOD ----------------------------------------------------------------- ATOM 72 N LEU A 6 3.470 2.176 2.092 1.00 0.00 N ATOM 73 CA LEU A 6 3.771 1.099 3.079 1.00 0.00 C ATOM 74 C LEU A 6 5.126 0.457 2.773 1.00 0.00 C ATOM 75 O LEU A 6 5.719 0.695 1.740 1.00 0.00 O ATOM 76 CB LEU A 6 2.646 0.075 2.919 1.00 0.00 C ATOM 77 CG LEU A 6 1.304 0.799 2.805 1.00 0.00 C ATOM 78 CD1 LEU A 6 0.166 -0.219 2.884 1.00 0.00 C ATOM 79 CD2 LEU A 6 1.167 1.805 3.951 1.00 0.00 C ATOM 0 HA LEU A 6 3.826 1.485 4.097 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.819 -0.534 2.031 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.633 -0.603 3.773 1.00 0.00 H new ATOM 0 HG LEU A 6 1.256 1.325 1.851 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.790 0.297 2.803 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.262 -0.936 2.068 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.214 -0.745 3.837 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.210 2.321 3.870 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.216 1.279 4.905 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.977 2.532 3.896 1.00 0.00 H new ATOM 91 N ASP A 7 5.619 -0.353 3.668 1.00 0.00 N ATOM 92 CA ASP A 7 6.937 -1.014 3.440 1.00 0.00 C ATOM 93 C ASP A 7 6.743 -2.368 2.754 1.00 0.00 C ATOM 94 O ASP A 7 7.663 -3.154 2.643 1.00 0.00 O ATOM 95 CB ASP A 7 7.526 -1.210 4.839 1.00 0.00 C ATOM 96 CG ASP A 7 9.047 -1.340 4.742 1.00 0.00 C ATOM 97 OD1 ASP A 7 9.590 -0.964 3.716 1.00 0.00 O ATOM 98 OD2 ASP A 7 9.643 -1.813 5.696 1.00 0.00 O ATOM 0 H ASP A 7 5.165 -0.587 4.551 1.00 0.00 H new ATOM 0 HA ASP A 7 7.587 -0.421 2.797 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.263 -0.366 5.477 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.103 -2.102 5.301 1.00 0.00 H new ATOM 103 N LEU A 8 5.554 -2.651 2.299 1.00 0.00 N ATOM 104 CA LEU A 8 5.307 -3.960 1.631 1.00 0.00 C ATOM 105 C LEU A 8 5.202 -3.782 0.116 1.00 0.00 C ATOM 106 O LEU A 8 4.634 -2.824 -0.377 1.00 0.00 O ATOM 107 CB LEU A 8 3.982 -4.450 2.214 1.00 0.00 C ATOM 108 CG LEU A 8 4.162 -4.732 3.707 1.00 0.00 C ATOM 109 CD1 LEU A 8 2.795 -4.761 4.393 1.00 0.00 C ATOM 110 CD2 LEU A 8 4.850 -6.087 3.888 1.00 0.00 C ATOM 0 H LEU A 8 4.744 -2.034 2.360 1.00 0.00 H new ATOM 0 HA LEU A 8 6.117 -4.669 1.800 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.206 -3.700 2.065 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.656 -5.353 1.698 1.00 0.00 H new ATOM 0 HG LEU A 8 4.774 -3.948 4.153 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.926 -4.962 5.456 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.303 -3.797 4.264 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.181 -5.544 3.948 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.979 -6.290 4.951 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.236 -6.869 3.441 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.825 -6.068 3.401 1.00 0.00 H new ATOM 122 N ALA A 9 5.746 -4.707 -0.625 1.00 0.00 N ATOM 123 CA ALA A 9 5.687 -4.610 -2.109 1.00 0.00 C ATOM 124 C ALA A 9 4.251 -4.829 -2.585 1.00 0.00 C ATOM 125 O ALA A 9 3.490 -5.554 -1.975 1.00 0.00 O ATOM 126 CB ALA A 9 6.597 -5.731 -2.610 1.00 0.00 C ATOM 0 H ALA A 9 6.231 -5.529 -0.264 1.00 0.00 H new ATOM 0 HA ALA A 9 6.002 -3.635 -2.480 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.610 -5.730 -3.700 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.608 -5.574 -2.235 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.223 -6.690 -2.253 1.00 0.00 H new ATOM 132 N CYS A 10 3.868 -4.204 -3.662 1.00 0.00 N ATOM 133 CA CYS A 10 2.475 -4.377 -4.157 1.00 0.00 C ATOM 134 C CYS A 10 2.373 -5.595 -5.078 1.00 0.00 C ATOM 135 O CYS A 10 3.270 -5.895 -5.839 1.00 0.00 O ATOM 136 CB CYS A 10 2.157 -3.089 -4.917 1.00 0.00 C ATOM 137 SG CYS A 10 3.353 -2.853 -6.254 1.00 0.00 S ATOM 0 H CYS A 10 4.456 -3.584 -4.219 1.00 0.00 H new ATOM 0 HA CYS A 10 1.772 -4.550 -3.342 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.147 -3.137 -5.325 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.186 -2.238 -4.236 1.00 0.00 H new ATOM 142 N GLY A 11 1.275 -6.298 -5.004 1.00 0.00 N ATOM 143 CA GLY A 11 1.088 -7.502 -5.861 1.00 0.00 C ATOM 144 C GLY A 11 -0.215 -8.197 -5.461 1.00 0.00 C ATOM 145 O GLY A 11 -0.945 -8.699 -6.291 1.00 0.00 O ATOM 0 H GLY A 11 0.495 -6.087 -4.382 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.055 -7.215 -6.912 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.930 -8.183 -5.743 1.00 0.00 H new ATOM 149 N ALA A 12 -0.512 -8.220 -4.189 1.00 0.00 N ATOM 150 CA ALA A 12 -1.771 -8.870 -3.724 1.00 0.00 C ATOM 151 C ALA A 12 -2.611 -7.862 -2.934 1.00 0.00 C ATOM 152 O ALA A 12 -2.205 -7.379 -1.896 1.00 0.00 O ATOM 153 CB ALA A 12 -1.316 -10.018 -2.822 1.00 0.00 C ATOM 0 H ALA A 12 0.064 -7.816 -3.451 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.388 -9.227 -4.549 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.188 -10.547 -2.439 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.696 -10.707 -3.395 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.739 -9.619 -1.988 1.00 0.00 H new ATOM 159 N SER A 13 -3.775 -7.532 -3.424 1.00 0.00 N ATOM 160 CA SER A 13 -4.632 -6.544 -2.705 1.00 0.00 C ATOM 161 C SER A 13 -4.734 -6.893 -1.216 1.00 0.00 C ATOM 162 O SER A 13 -4.670 -6.028 -0.366 1.00 0.00 O ATOM 163 CB SER A 13 -6.006 -6.636 -3.372 1.00 0.00 C ATOM 164 OG SER A 13 -6.029 -7.741 -4.267 1.00 0.00 O ATOM 0 H SER A 13 -4.170 -7.902 -4.289 1.00 0.00 H new ATOM 0 HA SER A 13 -4.218 -5.537 -2.762 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.782 -6.752 -2.615 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.222 -5.714 -3.911 1.00 0.00 H new ATOM 0 HG SER A 13 -6.910 -7.799 -4.692 1.00 0.00 H new ATOM 170 N ARG A 14 -4.900 -8.147 -0.887 1.00 0.00 N ATOM 171 CA ARG A 14 -5.013 -8.523 0.553 1.00 0.00 C ATOM 172 C ARG A 14 -3.688 -8.267 1.282 1.00 0.00 C ATOM 173 O ARG A 14 -3.670 -7.931 2.452 1.00 0.00 O ATOM 174 CB ARG A 14 -5.361 -10.015 0.557 1.00 0.00 C ATOM 175 CG ARG A 14 -4.397 -10.779 -0.353 1.00 0.00 C ATOM 176 CD ARG A 14 -4.270 -12.224 0.136 1.00 0.00 C ATOM 177 NE ARG A 14 -4.278 -13.055 -1.101 1.00 0.00 N ATOM 178 CZ ARG A 14 -5.386 -13.228 -1.769 1.00 0.00 C ATOM 179 NH1 ARG A 14 -6.490 -12.658 -1.371 1.00 0.00 N ATOM 180 NH2 ARG A 14 -5.390 -13.971 -2.841 1.00 0.00 N ATOM 0 H ARG A 14 -4.962 -8.922 -1.547 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.770 -7.933 1.070 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.304 -10.408 1.572 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.387 -10.159 0.217 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.760 -10.762 -1.381 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.420 -10.296 -0.352 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -3.350 -12.369 0.702 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.096 -12.491 0.796 1.00 0.00 H new ATOM 0 HE ARG A 14 -3.415 -13.490 -1.427 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.490 -12.074 -0.535 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.353 -12.796 -1.896 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -4.528 -14.416 -3.156 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -6.255 -14.107 -3.364 1.00 0.00 H new ATOM 194 N GLU A 15 -2.579 -8.409 0.605 1.00 0.00 N ATOM 195 CA GLU A 15 -1.266 -8.163 1.270 1.00 0.00 C ATOM 196 C GLU A 15 -1.104 -6.670 1.556 1.00 0.00 C ATOM 197 O GLU A 15 -0.548 -6.274 2.561 1.00 0.00 O ATOM 198 CB GLU A 15 -0.210 -8.638 0.270 1.00 0.00 C ATOM 199 CG GLU A 15 1.118 -8.852 0.999 1.00 0.00 C ATOM 200 CD GLU A 15 2.071 -9.650 0.108 1.00 0.00 C ATOM 201 OE1 GLU A 15 2.127 -9.361 -1.076 1.00 0.00 O ATOM 202 OE2 GLU A 15 2.731 -10.535 0.626 1.00 0.00 O ATOM 0 H GLU A 15 -2.526 -8.684 -0.376 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.179 -8.686 2.222 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.532 -9.566 -0.203 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.087 -7.901 -0.524 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.563 -7.890 1.255 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.949 -9.384 1.935 1.00 0.00 H new ATOM 209 N CYS A 16 -1.599 -5.838 0.683 1.00 0.00 N ATOM 210 CA CYS A 16 -1.491 -4.370 0.903 1.00 0.00 C ATOM 211 C CYS A 16 -2.710 -3.879 1.684 1.00 0.00 C ATOM 212 O CYS A 16 -2.739 -2.772 2.183 1.00 0.00 O ATOM 213 CB CYS A 16 -1.468 -3.762 -0.496 1.00 0.00 C ATOM 214 SG CYS A 16 0.126 -4.109 -1.277 1.00 0.00 S ATOM 0 H CYS A 16 -2.075 -6.113 -0.176 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.606 -4.094 1.476 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.278 -4.176 -1.097 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.631 -2.686 -0.439 1.00 0.00 H new ATOM 219 N TYR A 17 -3.715 -4.704 1.794 1.00 0.00 N ATOM 220 CA TYR A 17 -4.938 -4.306 2.545 1.00 0.00 C ATOM 221 C TYR A 17 -4.651 -4.320 4.048 1.00 0.00 C ATOM 222 O TYR A 17 -4.854 -3.343 4.741 1.00 0.00 O ATOM 223 CB TYR A 17 -5.977 -5.369 2.179 1.00 0.00 C ATOM 224 CG TYR A 17 -7.138 -5.308 3.141 1.00 0.00 C ATOM 225 CD1 TYR A 17 -7.083 -6.006 4.353 1.00 0.00 C ATOM 226 CD2 TYR A 17 -8.275 -4.560 2.815 1.00 0.00 C ATOM 227 CE1 TYR A 17 -8.164 -5.953 5.241 1.00 0.00 C ATOM 228 CE2 TYR A 17 -9.357 -4.508 3.702 1.00 0.00 C ATOM 229 CZ TYR A 17 -9.302 -5.204 4.915 1.00 0.00 C ATOM 230 OH TYR A 17 -10.370 -5.154 5.788 1.00 0.00 O ATOM 0 H TYR A 17 -3.741 -5.642 1.393 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.280 -3.301 2.298 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.330 -5.209 1.160 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -5.522 -6.359 2.207 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -6.207 -6.585 4.603 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.318 -4.023 1.879 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -8.121 -6.490 6.177 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -10.234 -3.931 3.450 1.00 0.00 H new ATOM 0 HH TYR A 17 -10.177 -4.513 6.504 1.00 0.00 H new ATOM 240 N ASP A 18 -4.171 -5.422 4.553 1.00 0.00 N ATOM 241 CA ASP A 18 -3.860 -5.507 6.009 1.00 0.00 C ATOM 242 C ASP A 18 -3.078 -4.270 6.485 1.00 0.00 C ATOM 243 O ASP A 18 -3.428 -3.672 7.483 1.00 0.00 O ATOM 244 CB ASP A 18 -3.011 -6.771 6.153 1.00 0.00 C ATOM 245 CG ASP A 18 -3.619 -7.675 7.227 1.00 0.00 C ATOM 246 OD1 ASP A 18 -4.512 -8.437 6.894 1.00 0.00 O ATOM 247 OD2 ASP A 18 -3.183 -7.591 8.363 1.00 0.00 O ATOM 0 H ASP A 18 -3.980 -6.270 4.020 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.765 -5.543 6.616 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.964 -7.300 5.201 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.988 -6.506 6.422 1.00 0.00 H new ATOM 252 N PRO A 19 -2.033 -3.931 5.767 1.00 0.00 N ATOM 253 CA PRO A 19 -1.196 -2.759 6.148 1.00 0.00 C ATOM 254 C PRO A 19 -1.941 -1.431 5.949 1.00 0.00 C ATOM 255 O PRO A 19 -2.240 -0.734 6.899 1.00 0.00 O ATOM 256 CB PRO A 19 0.007 -2.858 5.213 1.00 0.00 C ATOM 257 CG PRO A 19 -0.479 -3.641 4.038 1.00 0.00 C ATOM 258 CD PRO A 19 -1.531 -4.588 4.552 1.00 0.00 C ATOM 0 HA PRO A 19 -0.922 -2.773 7.203 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.355 -1.870 4.912 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.845 -3.357 5.700 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -0.893 -2.979 3.277 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.340 -4.189 3.573 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.326 -4.738 3.821 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.112 -5.570 4.773 1.00 0.00 H new ATOM 266 N CYS A 20 -2.237 -1.067 4.731 1.00 0.00 N ATOM 267 CA CYS A 20 -2.950 0.222 4.495 1.00 0.00 C ATOM 268 C CYS A 20 -4.193 0.294 5.377 1.00 0.00 C ATOM 269 O CYS A 20 -4.545 1.336 5.896 1.00 0.00 O ATOM 270 CB CYS A 20 -3.339 0.203 3.016 1.00 0.00 C ATOM 271 SG CYS A 20 -3.798 1.875 2.492 1.00 0.00 S ATOM 0 H CYS A 20 -2.017 -1.604 3.892 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.333 1.088 4.736 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.507 -0.163 2.415 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.172 -0.481 2.857 1.00 0.00 H new ATOM 276 N PHE A 21 -4.857 -0.813 5.551 1.00 0.00 N ATOM 277 CA PHE A 21 -6.082 -0.823 6.403 1.00 0.00 C ATOM 278 C PHE A 21 -5.714 -0.510 7.855 1.00 0.00 C ATOM 279 O PHE A 21 -6.377 0.258 8.523 1.00 0.00 O ATOM 280 CB PHE A 21 -6.637 -2.244 6.286 1.00 0.00 C ATOM 281 CG PHE A 21 -8.009 -2.308 6.916 1.00 0.00 C ATOM 282 CD1 PHE A 21 -9.047 -1.516 6.411 1.00 0.00 C ATOM 283 CD2 PHE A 21 -8.244 -3.160 8.003 1.00 0.00 C ATOM 284 CE1 PHE A 21 -10.319 -1.575 6.991 1.00 0.00 C ATOM 285 CE2 PHE A 21 -9.517 -3.219 8.583 1.00 0.00 C ATOM 286 CZ PHE A 21 -10.554 -2.426 8.077 1.00 0.00 C ATOM 0 H PHE A 21 -4.606 -1.713 5.141 1.00 0.00 H new ATOM 0 HA PHE A 21 -6.810 -0.075 6.089 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.693 -2.538 5.238 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -5.967 -2.948 6.779 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.866 -0.859 5.573 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -7.444 -3.771 8.393 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -11.119 -0.964 6.601 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -9.699 -3.876 9.421 1.00 0.00 H new ATOM 0 HZ PHE A 21 -11.536 -2.471 8.525 1.00 0.00 H new ATOM 296 N LYS A 22 -4.658 -1.098 8.347 1.00 0.00 N ATOM 297 CA LYS A 22 -4.244 -0.835 9.755 1.00 0.00 C ATOM 298 C LYS A 22 -3.320 0.385 9.814 1.00 0.00 C ATOM 299 O LYS A 22 -2.952 0.846 10.876 1.00 0.00 O ATOM 300 CB LYS A 22 -3.493 -2.099 10.183 1.00 0.00 C ATOM 301 CG LYS A 22 -3.992 -2.556 11.556 1.00 0.00 C ATOM 302 CD LYS A 22 -5.246 -3.418 11.388 1.00 0.00 C ATOM 303 CE LYS A 22 -4.857 -4.898 11.414 1.00 0.00 C ATOM 304 NZ LYS A 22 -4.913 -5.288 12.851 1.00 0.00 N ATOM 0 H LYS A 22 -4.064 -1.750 7.835 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.092 -0.622 10.406 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.645 -2.890 9.449 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.422 -1.901 10.222 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.214 -3.124 12.066 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.215 -1.690 12.179 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.957 -3.204 12.186 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.742 -3.178 10.447 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.544 -5.497 10.816 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.859 -5.051 11.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.658 -6.292 12.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.244 -4.706 13.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.876 -5.139 13.214 1.00 0.00 H new ATOM 318 N ALA A 23 -2.937 0.905 8.680 1.00 0.00 N ATOM 319 CA ALA A 23 -2.030 2.088 8.671 1.00 0.00 C ATOM 320 C ALA A 23 -2.832 3.395 8.672 1.00 0.00 C ATOM 321 O ALA A 23 -2.880 4.101 9.660 1.00 0.00 O ATOM 322 CB ALA A 23 -1.223 1.958 7.379 1.00 0.00 C ATOM 0 H ALA A 23 -3.213 0.562 7.760 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.393 2.116 9.555 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -0.529 2.795 7.298 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.664 1.023 7.392 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.900 1.964 6.525 1.00 0.00 H new ATOM 328 N PHE A 24 -3.446 3.731 7.569 1.00 0.00 N ATOM 329 CA PHE A 24 -4.226 5.004 7.508 1.00 0.00 C ATOM 330 C PHE A 24 -5.683 4.777 7.921 1.00 0.00 C ATOM 331 O PHE A 24 -6.384 5.701 8.281 1.00 0.00 O ATOM 332 CB PHE A 24 -4.151 5.444 6.045 1.00 0.00 C ATOM 333 CG PHE A 24 -2.705 5.527 5.618 1.00 0.00 C ATOM 334 CD1 PHE A 24 -1.809 6.329 6.336 1.00 0.00 C ATOM 335 CD2 PHE A 24 -2.259 4.800 4.507 1.00 0.00 C ATOM 336 CE1 PHE A 24 -0.468 6.405 5.942 1.00 0.00 C ATOM 337 CE2 PHE A 24 -0.918 4.876 4.115 1.00 0.00 C ATOM 338 CZ PHE A 24 -0.023 5.678 4.832 1.00 0.00 C ATOM 0 H PHE A 24 -3.442 3.182 6.709 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.825 5.755 8.189 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.688 4.736 5.413 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.634 6.413 5.920 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.153 6.889 7.193 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.950 4.181 3.953 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.223 7.024 6.494 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.573 4.315 3.259 1.00 0.00 H new ATOM 0 HZ PHE A 24 1.012 5.736 4.529 1.00 0.00 H new ATOM 348 N GLY A 25 -6.148 3.561 7.862 1.00 0.00 N ATOM 349 CA GLY A 25 -7.563 3.287 8.242 1.00 0.00 C ATOM 350 C GLY A 25 -8.340 2.865 6.994 1.00 0.00 C ATOM 351 O GLY A 25 -9.124 1.938 7.021 1.00 0.00 O ATOM 0 H GLY A 25 -5.611 2.745 7.568 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -7.605 2.501 8.996 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.013 4.176 8.683 1.00 0.00 H new ATOM 355 N ARG A 26 -8.117 3.534 5.896 1.00 0.00 N ATOM 356 CA ARG A 26 -8.829 3.169 4.638 1.00 0.00 C ATOM 357 C ARG A 26 -7.860 2.451 3.693 1.00 0.00 C ATOM 358 O ARG A 26 -6.846 2.993 3.300 1.00 0.00 O ATOM 359 CB ARG A 26 -9.285 4.499 4.036 1.00 0.00 C ATOM 360 CG ARG A 26 -10.677 4.850 4.565 1.00 0.00 C ATOM 361 CD ARG A 26 -11.729 4.452 3.529 1.00 0.00 C ATOM 362 NE ARG A 26 -12.233 3.126 3.984 1.00 0.00 N ATOM 363 CZ ARG A 26 -12.876 2.350 3.154 1.00 0.00 C ATOM 364 NH1 ARG A 26 -13.098 2.742 1.927 1.00 0.00 N ATOM 365 NH2 ARG A 26 -13.300 1.182 3.552 1.00 0.00 N ATOM 0 H ARG A 26 -7.471 4.319 5.815 1.00 0.00 H new ATOM 0 HA ARG A 26 -9.671 2.499 4.811 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.578 5.288 4.293 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -9.305 4.430 2.948 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -10.862 4.331 5.505 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -10.741 5.918 4.772 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -12.534 5.185 3.482 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -11.296 4.389 2.531 1.00 0.00 H new ATOM 0 HE ARG A 26 -12.075 2.824 4.945 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -12.769 3.656 1.616 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -13.601 2.134 1.280 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -13.129 0.877 4.510 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -13.803 0.574 2.905 1.00 0.00 H new ATOM 379 N ALA A 27 -8.154 1.232 3.339 1.00 0.00 N ATOM 380 CA ALA A 27 -7.236 0.479 2.435 1.00 0.00 C ATOM 381 C ALA A 27 -7.469 0.866 0.971 1.00 0.00 C ATOM 382 O ALA A 27 -8.008 0.100 0.196 1.00 0.00 O ATOM 383 CB ALA A 27 -7.582 -0.992 2.663 1.00 0.00 C ATOM 0 H ALA A 27 -8.988 0.724 3.635 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.189 0.695 2.646 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.949 -1.617 2.033 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -7.416 -1.247 3.710 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -8.628 -1.163 2.409 1.00 0.00 H new ATOM 389 N HIS A 28 -7.056 2.040 0.581 1.00 0.00 N ATOM 390 CA HIS A 28 -7.243 2.461 -0.837 1.00 0.00 C ATOM 391 C HIS A 28 -5.912 2.953 -1.412 1.00 0.00 C ATOM 392 O HIS A 28 -5.554 4.107 -1.274 1.00 0.00 O ATOM 393 CB HIS A 28 -8.266 3.597 -0.790 1.00 0.00 C ATOM 394 CG HIS A 28 -8.826 3.821 -2.167 1.00 0.00 C ATOM 395 ND1 HIS A 28 -8.035 3.773 -3.305 1.00 0.00 N ATOM 396 CD2 HIS A 28 -10.098 4.089 -2.606 1.00 0.00 C ATOM 397 CE1 HIS A 28 -8.833 4.006 -4.363 1.00 0.00 C ATOM 398 NE2 HIS A 28 -10.101 4.206 -3.992 1.00 0.00 N ATOM 0 H HIS A 28 -6.598 2.726 1.181 1.00 0.00 H new ATOM 0 HA HIS A 28 -7.584 1.643 -1.471 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -9.068 3.350 -0.095 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -7.796 4.510 -0.424 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -10.966 4.193 -1.971 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -8.490 4.029 -5.387 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -10.900 4.402 -4.595 1.00 0.00 H new ATOM 406 N GLY A 29 -5.171 2.086 -2.048 1.00 0.00 N ATOM 407 CA GLY A 29 -3.860 2.509 -2.618 1.00 0.00 C ATOM 408 C GLY A 29 -3.596 1.790 -3.942 1.00 0.00 C ATOM 409 O GLY A 29 -4.409 1.024 -4.420 1.00 0.00 O ATOM 0 H GLY A 29 -5.416 1.107 -2.197 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.856 3.588 -2.776 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.061 2.287 -1.911 1.00 0.00 H new ATOM 413 N LYS A 30 -2.459 2.036 -4.537 1.00 0.00 N ATOM 414 CA LYS A 30 -2.131 1.375 -5.834 1.00 0.00 C ATOM 415 C LYS A 30 -0.800 0.629 -5.731 1.00 0.00 C ATOM 416 O LYS A 30 -0.258 0.445 -4.658 1.00 0.00 O ATOM 417 CB LYS A 30 -2.020 2.516 -6.844 1.00 0.00 C ATOM 418 CG LYS A 30 -2.806 2.158 -8.105 1.00 0.00 C ATOM 419 CD LYS A 30 -4.234 2.691 -7.981 1.00 0.00 C ATOM 420 CE LYS A 30 -4.564 3.560 -9.194 1.00 0.00 C ATOM 421 NZ LYS A 30 -6.036 3.422 -9.373 1.00 0.00 N ATOM 0 H LYS A 30 -1.742 2.667 -4.180 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.885 0.643 -6.121 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.407 3.438 -6.411 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.974 2.695 -7.093 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -2.321 2.586 -8.983 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.820 1.077 -8.244 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.938 1.862 -7.913 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.338 3.273 -7.065 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.282 4.599 -9.024 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -4.025 3.224 -10.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.341 3.991 -10.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -6.273 2.423 -9.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -6.523 3.756 -8.517 1.00 0.00 H new ATOM 435 N CYS A 31 -0.270 0.203 -6.842 1.00 0.00 N ATOM 436 CA CYS A 31 1.027 -0.530 -6.821 1.00 0.00 C ATOM 437 C CYS A 31 2.055 0.221 -7.672 1.00 0.00 C ATOM 438 O CYS A 31 2.018 0.181 -8.886 1.00 0.00 O ATOM 439 CB CYS A 31 0.705 -1.898 -7.430 1.00 0.00 C ATOM 440 SG CYS A 31 2.232 -2.736 -7.933 1.00 0.00 S ATOM 0 H CYS A 31 -0.680 0.331 -7.767 1.00 0.00 H new ATOM 0 HA CYS A 31 1.450 -0.622 -5.821 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.168 -2.510 -6.705 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.049 -1.775 -8.291 1.00 0.00 H new ATOM 445 N MET A 32 2.964 0.914 -7.044 1.00 0.00 N ATOM 446 CA MET A 32 3.985 1.676 -7.819 1.00 0.00 C ATOM 447 C MET A 32 5.396 1.224 -7.433 1.00 0.00 C ATOM 448 O MET A 32 5.729 1.118 -6.270 1.00 0.00 O ATOM 449 CB MET A 32 3.761 3.136 -7.426 1.00 0.00 C ATOM 450 CG MET A 32 3.851 4.021 -8.670 1.00 0.00 C ATOM 451 SD MET A 32 5.179 5.231 -8.451 1.00 0.00 S ATOM 452 CE MET A 32 6.437 4.360 -9.415 1.00 0.00 C ATOM 0 H MET A 32 3.045 0.986 -6.030 1.00 0.00 H new ATOM 0 HA MET A 32 3.891 1.520 -8.894 1.00 0.00 H new ATOM 0 HB2 MET A 32 2.785 3.251 -6.955 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.506 3.444 -6.693 1.00 0.00 H new ATOM 0 HG2 MET A 32 4.043 3.410 -9.552 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.902 4.532 -8.836 1.00 0.00 H new ATOM 0 HE1 MET A 32 7.373 4.339 -8.857 1.00 0.00 H new ATOM 0 HE2 MET A 32 6.106 3.339 -9.607 1.00 0.00 H new ATOM 0 HE3 MET A 32 6.591 4.876 -10.363 1.00 0.00 H new ATOM 462 N ASN A 33 6.229 0.959 -8.402 1.00 0.00 N ATOM 463 CA ASN A 33 7.618 0.515 -8.091 1.00 0.00 C ATOM 464 C ASN A 33 7.589 -0.754 -7.235 1.00 0.00 C ATOM 465 O ASN A 33 8.300 -0.871 -6.257 1.00 0.00 O ATOM 466 CB ASN A 33 8.238 1.675 -7.311 1.00 0.00 C ATOM 467 CG ASN A 33 9.619 1.997 -7.885 1.00 0.00 C ATOM 468 OD1 ASN A 33 10.336 1.112 -8.307 1.00 0.00 O ATOM 469 ND2 ASN A 33 10.024 3.237 -7.920 1.00 0.00 N ATOM 0 H ASN A 33 6.008 1.031 -9.395 1.00 0.00 H new ATOM 0 HA ASN A 33 8.187 0.277 -8.990 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.594 2.552 -7.371 1.00 0.00 H new ATOM 0 HB3 ASN A 33 8.323 1.413 -6.256 1.00 0.00 H new ATOM 0 HD21 ASN A 33 10.943 3.463 -8.302 1.00 0.00 H new ATOM 0 HD22 ASN A 33 9.422 3.980 -7.566 1.00 0.00 H new ATOM 476 N ASN A 34 6.769 -1.706 -7.592 1.00 0.00 N ATOM 477 CA ASN A 34 6.695 -2.963 -6.793 1.00 0.00 C ATOM 478 C ASN A 34 6.355 -2.637 -5.337 1.00 0.00 C ATOM 479 O ASN A 34 6.649 -3.394 -4.434 1.00 0.00 O ATOM 480 CB ASN A 34 8.091 -3.582 -6.896 1.00 0.00 C ATOM 481 CG ASN A 34 8.182 -4.430 -8.167 1.00 0.00 C ATOM 482 OD1 ASN A 34 8.988 -5.337 -8.250 1.00 0.00 O ATOM 483 ND2 ASN A 34 7.384 -4.173 -9.167 1.00 0.00 N ATOM 0 H ASN A 34 6.148 -1.668 -8.401 1.00 0.00 H new ATOM 0 HA ASN A 34 5.924 -3.642 -7.156 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.848 -2.798 -6.915 1.00 0.00 H new ATOM 0 HB3 ASN A 34 8.292 -4.198 -6.020 1.00 0.00 H new ATOM 0 HD21 ASN A 34 7.436 -4.733 -10.018 1.00 0.00 H new ATOM 0 HD22 ASN A 34 6.708 -3.412 -9.098 1.00 0.00 H new ATOM 490 N LYS A 35 5.735 -1.512 -5.105 1.00 0.00 N ATOM 491 CA LYS A 35 5.369 -1.130 -3.709 1.00 0.00 C ATOM 492 C LYS A 35 3.937 -0.589 -3.672 1.00 0.00 C ATOM 493 O LYS A 35 3.469 0.011 -4.618 1.00 0.00 O ATOM 494 CB LYS A 35 6.364 -0.036 -3.322 1.00 0.00 C ATOM 495 CG LYS A 35 7.777 -0.621 -3.284 1.00 0.00 C ATOM 496 CD LYS A 35 7.993 -1.348 -1.955 1.00 0.00 C ATOM 497 CE LYS A 35 9.198 -0.741 -1.231 1.00 0.00 C ATOM 498 NZ LYS A 35 9.532 -1.711 -0.150 1.00 0.00 N ATOM 0 H LYS A 35 5.465 -0.839 -5.823 1.00 0.00 H new ATOM 0 HA LYS A 35 5.410 -1.977 -3.024 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.317 0.783 -4.040 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.104 0.378 -2.348 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.919 -1.311 -4.116 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.514 0.173 -3.400 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.102 -1.264 -1.333 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.159 -2.411 -2.132 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.039 -0.604 -1.911 1.00 0.00 H new ATOM 0 HE3 LYS A 35 8.958 0.240 -0.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 10.350 -1.362 0.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.716 -1.816 0.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 9.764 -2.633 -0.571 1.00 0.00 H new ATOM 512 N CYS A 36 3.234 -0.797 -2.591 1.00 0.00 N ATOM 513 CA CYS A 36 1.832 -0.291 -2.514 1.00 0.00 C ATOM 514 C CYS A 36 1.790 1.121 -1.926 1.00 0.00 C ATOM 515 O CYS A 36 2.239 1.363 -0.822 1.00 0.00 O ATOM 516 CB CYS A 36 1.098 -1.266 -1.594 1.00 0.00 C ATOM 517 SG CYS A 36 0.368 -2.591 -2.584 1.00 0.00 S ATOM 0 H CYS A 36 3.566 -1.292 -1.763 1.00 0.00 H new ATOM 0 HA CYS A 36 1.376 -0.234 -3.502 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.789 -1.683 -0.862 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.321 -0.743 -1.037 1.00 0.00 H new ATOM 522 N ARG A 37 1.240 2.052 -2.655 1.00 0.00 N ATOM 523 CA ARG A 37 1.149 3.450 -2.138 1.00 0.00 C ATOM 524 C ARG A 37 -0.322 3.849 -1.978 1.00 0.00 C ATOM 525 O ARG A 37 -1.069 3.894 -2.935 1.00 0.00 O ATOM 526 CB ARG A 37 1.833 4.316 -3.196 1.00 0.00 C ATOM 527 CG ARG A 37 1.316 3.936 -4.584 1.00 0.00 C ATOM 528 CD ARG A 37 1.224 5.189 -5.457 1.00 0.00 C ATOM 529 NE ARG A 37 -0.221 5.550 -5.465 1.00 0.00 N ATOM 530 CZ ARG A 37 -0.608 6.692 -5.969 1.00 0.00 C ATOM 531 NH1 ARG A 37 0.271 7.525 -6.458 1.00 0.00 N ATOM 532 NH2 ARG A 37 -1.876 7.001 -5.984 1.00 0.00 N ATOM 0 H ARG A 37 0.849 1.907 -3.586 1.00 0.00 H new ATOM 0 HA ARG A 37 1.621 3.564 -1.162 1.00 0.00 H new ATOM 0 HB2 ARG A 37 1.637 5.370 -3.000 1.00 0.00 H new ATOM 0 HB3 ARG A 37 2.913 4.179 -3.149 1.00 0.00 H new ATOM 0 HG2 ARG A 37 1.983 3.207 -5.045 1.00 0.00 H new ATOM 0 HG3 ARG A 37 0.337 3.465 -4.502 1.00 0.00 H new ATOM 0 HD2 ARG A 37 1.830 5.998 -5.050 1.00 0.00 H new ATOM 0 HD3 ARG A 37 1.587 4.994 -6.466 1.00 0.00 H new ATOM 0 HE ARG A 37 -0.909 4.905 -5.077 1.00 0.00 H new ATOM 0 HH11 ARG A 37 1.262 7.285 -6.447 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -0.034 8.416 -6.851 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -2.564 6.351 -5.603 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -2.179 7.892 -6.377 1.00 0.00 H new ATOM 546 N CYS A 38 -0.745 4.129 -0.775 1.00 0.00 N ATOM 547 CA CYS A 38 -2.170 4.512 -0.559 1.00 0.00 C ATOM 548 C CYS A 38 -2.352 6.022 -0.722 1.00 0.00 C ATOM 549 O CYS A 38 -1.560 6.810 -0.245 1.00 0.00 O ATOM 550 CB CYS A 38 -2.488 4.074 0.872 1.00 0.00 C ATOM 551 SG CYS A 38 -2.565 2.266 0.940 1.00 0.00 S ATOM 0 H CYS A 38 -0.167 4.109 0.065 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.836 4.042 -1.283 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.724 4.443 1.556 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.437 4.502 1.193 1.00 0.00 H new ATOM 556 N TYR A 39 -3.392 6.429 -1.398 1.00 0.00 N ATOM 557 CA TYR A 39 -3.626 7.886 -1.598 1.00 0.00 C ATOM 558 C TYR A 39 -5.077 8.239 -1.269 1.00 0.00 C ATOM 559 O TYR A 39 -5.994 7.513 -1.599 1.00 0.00 O ATOM 560 CB TYR A 39 -3.334 8.134 -3.079 1.00 0.00 C ATOM 561 CG TYR A 39 -4.450 7.559 -3.919 1.00 0.00 C ATOM 562 CD1 TYR A 39 -4.525 6.177 -4.135 1.00 0.00 C ATOM 563 CD2 TYR A 39 -5.411 8.408 -4.482 1.00 0.00 C ATOM 564 CE1 TYR A 39 -5.561 5.647 -4.914 1.00 0.00 C ATOM 565 CE2 TYR A 39 -6.446 7.877 -5.260 1.00 0.00 C ATOM 566 CZ TYR A 39 -6.521 6.496 -5.476 1.00 0.00 C ATOM 567 OH TYR A 39 -7.541 5.971 -6.242 1.00 0.00 O ATOM 0 H TYR A 39 -4.089 5.815 -1.820 1.00 0.00 H new ATOM 0 HA TYR A 39 -2.998 8.498 -0.951 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -3.238 9.203 -3.267 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -2.384 7.675 -3.355 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.785 5.521 -3.701 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -5.353 9.474 -4.316 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -5.619 4.582 -5.081 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -7.187 8.533 -5.694 1.00 0.00 H new ATOM 0 HH TYR A 39 -8.121 6.696 -6.555 1.00 0.00 H new ATOM 577 N THR A 40 -5.292 9.349 -0.619 1.00 0.00 N ATOM 578 CA THR A 40 -6.685 9.749 -0.268 1.00 0.00 C ATOM 579 C THR A 40 -7.256 10.676 -1.345 1.00 0.00 C ATOM 580 O THR A 40 -6.964 10.453 -2.508 1.00 0.00 O ATOM 581 CB THR A 40 -6.563 10.488 1.068 1.00 0.00 C ATOM 582 OG1 THR A 40 -6.079 11.803 0.836 1.00 0.00 O ATOM 583 CG2 THR A 40 -5.594 9.742 1.989 1.00 0.00 C ATOM 584 OXT THR A 40 -7.976 11.595 -0.987 1.00 0.00 O ATOM 0 H THR A 40 -4.565 9.996 -0.316 1.00 0.00 H new ATOM 0 HA THR A 40 -7.355 8.892 -0.199 1.00 0.00 H new ATOM 0 HB THR A 40 -7.543 10.536 1.544 1.00 0.00 H new ATOM 0 HG1 THR A 40 -6.740 12.308 0.317 1.00 0.00 H new ATOM 0 HG21 THR A 40 -5.512 10.273 2.937 1.00 0.00 H new ATOM 0 HG22 THR A 40 -5.966 8.734 2.169 1.00 0.00 H new ATOM 0 HG23 THR A 40 -4.613 9.688 1.517 1.00 0.00 H new