USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 251 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 33 THR OG1 : rot 110:sc= -0.879 USER MOD Set 1.2: A 35 THR OG1 : rot 180:sc= 0.738 USER MOD Set 1.3: A 37 HIS :FLIP no HD1:sc= -2.62! C(o=-4.1!,f=-2.8!) USER MOD Set 2.1: A 26 LYS NZ :NH3+ 157:sc= 0.0231 (180deg=-0.134) USER MOD Set 2.2: A 28 TYR OH : rot 180:sc= 0.0281 USER MOD Set 2.3: A 40 HIS : no HD1:sc= -4.26! C(o=-4.2!,f=-8.1!) USER MOD Set 3.1: A 17 SER OG : rot -0:sc= 0.394! USER MOD Set 3.2: A 31 HIS : no HD1:sc= -0.0658 X(o=0.33,f=0.34) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl 170:sc= 0 (180deg=-0.0801) USER MOD Single : A 27 TYR OH : rot 180:sc=-0.00638 USER MOD Single : A 32 ASN : amide:sc= -0.0645 K(o=-0.064,f=-2.5!) USER MOD Single : A 34 ASN : amide:sc= -0.781 X(o=-0.78,f=-0.57) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.00947 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 112 N PRO A 11 -0.606 -9.521 -0.654 1.00 0.00 N ATOM 113 CA PRO A 11 -0.233 -9.824 0.731 1.00 0.00 C ATOM 114 C PRO A 11 0.897 -8.932 1.234 1.00 0.00 C ATOM 115 O PRO A 11 2.071 -9.291 1.144 1.00 0.00 O ATOM 116 CB PRO A 11 0.226 -11.283 0.663 1.00 0.00 C ATOM 117 CG PRO A 11 0.669 -11.475 -0.747 1.00 0.00 C ATOM 118 CD PRO A 11 -0.218 -10.595 -1.583 1.00 0.00 C ATOM 0 HA PRO A 11 -1.058 -9.655 1.423 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.039 -11.475 1.363 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.584 -11.965 0.920 1.00 0.00 H new ATOM 0 HG2 PRO A 11 1.717 -11.200 -0.868 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.577 -12.519 -1.046 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.309 -10.203 -2.453 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.087 -11.138 -1.955 1.00 0.00 H new ATOM 126 N LEU A 12 0.535 -7.770 1.766 1.00 0.00 N ATOM 127 CA LEU A 12 1.519 -6.826 2.285 1.00 0.00 C ATOM 128 C LEU A 12 2.533 -7.535 3.177 1.00 0.00 C ATOM 129 O LEU A 12 2.217 -8.496 3.877 1.00 0.00 O ATOM 130 CB LEU A 12 0.823 -5.712 3.069 1.00 0.00 C ATOM 131 CG LEU A 12 0.049 -4.689 2.236 1.00 0.00 C ATOM 132 CD1 LEU A 12 -0.892 -3.884 3.119 1.00 0.00 C ATOM 133 CD2 LEU A 12 1.010 -3.767 1.499 1.00 0.00 C ATOM 0 H LEU A 12 -0.433 -7.459 1.849 1.00 0.00 H new ATOM 0 HA LEU A 12 2.049 -6.388 1.439 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.133 -6.170 3.778 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.575 -5.181 3.653 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.548 -5.225 1.498 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.434 -3.161 2.509 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.601 -4.556 3.602 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.316 -3.357 3.879 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.443 -3.045 0.911 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.632 -3.238 2.221 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.644 -4.357 0.837 1.00 0.00 H new ATOM 145 N PRO A 13 3.783 -7.047 3.156 1.00 0.00 N ATOM 146 CA PRO A 13 4.868 -7.615 3.961 1.00 0.00 C ATOM 147 C PRO A 13 4.686 -7.351 5.451 1.00 0.00 C ATOM 148 O PRO A 13 3.848 -6.550 5.866 1.00 0.00 O ATOM 149 CB PRO A 13 6.113 -6.893 3.438 1.00 0.00 C ATOM 150 CG PRO A 13 5.601 -5.605 2.890 1.00 0.00 C ATOM 151 CD PRO A 13 4.231 -5.902 2.347 1.00 0.00 C ATOM 0 HA PRO A 13 4.917 -8.700 3.870 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.837 -6.724 4.235 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.616 -7.478 2.669 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.556 -4.841 3.666 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.257 -5.226 2.107 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.562 -5.048 2.455 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.264 -6.149 1.286 1.00 0.00 H new ATOM 159 N PRO A 14 5.488 -8.038 6.277 1.00 0.00 N ATOM 160 CA PRO A 14 5.434 -7.893 7.735 1.00 0.00 C ATOM 161 C PRO A 14 5.951 -6.538 8.202 1.00 0.00 C ATOM 162 O PRO A 14 7.151 -6.271 8.156 1.00 0.00 O ATOM 163 CB PRO A 14 6.346 -9.016 8.238 1.00 0.00 C ATOM 164 CG PRO A 14 7.289 -9.269 7.112 1.00 0.00 C ATOM 165 CD PRO A 14 6.509 -9.010 5.852 1.00 0.00 C ATOM 0 HA PRO A 14 4.413 -7.953 8.113 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.878 -8.719 9.142 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.774 -9.911 8.484 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.157 -8.613 7.175 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.661 -10.293 7.137 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.143 -8.607 5.062 1.00 0.00 H new ATOM 0 HD3 PRO A 14 6.058 -9.923 5.464 1.00 0.00 H new ATOM 173 N GLY A 15 5.038 -5.684 8.654 1.00 0.00 N ATOM 174 CA GLY A 15 5.422 -4.366 9.124 1.00 0.00 C ATOM 175 C GLY A 15 4.666 -3.256 8.420 1.00 0.00 C ATOM 176 O GLY A 15 4.665 -2.112 8.874 1.00 0.00 O ATOM 0 H GLY A 15 4.039 -5.882 8.703 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.242 -4.300 10.197 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.492 -4.227 8.971 1.00 0.00 H new ATOM 180 N TRP A 16 4.023 -3.594 7.309 1.00 0.00 N ATOM 181 CA TRP A 16 3.261 -2.617 6.540 1.00 0.00 C ATOM 182 C TRP A 16 1.789 -2.637 6.940 1.00 0.00 C ATOM 183 O TRP A 16 1.297 -3.626 7.483 1.00 0.00 O ATOM 184 CB TRP A 16 3.398 -2.895 5.042 1.00 0.00 C ATOM 185 CG TRP A 16 4.705 -2.435 4.471 1.00 0.00 C ATOM 186 CD1 TRP A 16 5.952 -2.865 4.825 1.00 0.00 C ATOM 187 CD2 TRP A 16 4.893 -1.455 3.445 1.00 0.00 C ATOM 188 NE1 TRP A 16 6.903 -2.211 4.081 1.00 0.00 N ATOM 189 CE2 TRP A 16 6.280 -1.341 3.226 1.00 0.00 C ATOM 190 CE3 TRP A 16 4.026 -0.663 2.687 1.00 0.00 C ATOM 191 CZ2 TRP A 16 6.816 -0.468 2.283 1.00 0.00 C ATOM 192 CZ3 TRP A 16 4.559 0.203 1.752 1.00 0.00 C ATOM 193 CH2 TRP A 16 5.944 0.294 1.556 1.00 0.00 C ATOM 0 H TRP A 16 4.014 -4.537 6.920 1.00 0.00 H new ATOM 0 HA TRP A 16 3.665 -1.628 6.757 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.289 -3.965 4.867 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.584 -2.401 4.512 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.160 -3.610 5.579 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.911 -2.351 4.153 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.957 -0.727 2.830 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.883 -0.395 2.131 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.898 0.820 1.162 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.330 0.980 0.816 1.00 0.00 H new ATOM 204 N SER A 17 1.091 -1.538 6.668 1.00 0.00 N ATOM 205 CA SER A 17 -0.323 -1.429 7.004 1.00 0.00 C ATOM 206 C SER A 17 -1.022 -0.424 6.093 1.00 0.00 C ATOM 207 O SER A 17 -0.610 0.733 5.996 1.00 0.00 O ATOM 208 CB SER A 17 -0.492 -1.013 8.467 1.00 0.00 C ATOM 209 OG SER A 17 -0.406 0.394 8.610 1.00 0.00 O ATOM 0 H SER A 17 1.482 -0.711 6.216 1.00 0.00 H new ATOM 0 HA SER A 17 -0.782 -2.407 6.857 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.456 -1.361 8.838 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.276 -1.491 9.075 1.00 0.00 H new ATOM 0 HG SER A 17 -0.249 0.803 7.733 1.00 0.00 H new ATOM 215 N VAL A 18 -2.080 -0.873 5.428 1.00 0.00 N ATOM 216 CA VAL A 18 -2.838 -0.014 4.525 1.00 0.00 C ATOM 217 C VAL A 18 -3.996 0.661 5.252 1.00 0.00 C ATOM 218 O VAL A 18 -4.578 0.093 6.176 1.00 0.00 O ATOM 219 CB VAL A 18 -3.391 -0.808 3.327 1.00 0.00 C ATOM 220 CG1 VAL A 18 -4.484 -1.763 3.778 1.00 0.00 C ATOM 221 CG2 VAL A 18 -3.908 0.139 2.255 1.00 0.00 C ATOM 0 H VAL A 18 -2.433 -1.828 5.497 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.149 0.747 4.159 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.581 -1.398 2.899 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.862 -2.315 2.918 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.077 -2.463 4.508 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.297 -1.197 4.232 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.295 -0.438 1.415 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.705 0.757 2.669 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.095 0.778 1.911 1.00 0.00 H new ATOM 231 N ASP A 19 -4.325 1.876 4.827 1.00 0.00 N ATOM 232 CA ASP A 19 -5.415 2.628 5.436 1.00 0.00 C ATOM 233 C ASP A 19 -6.054 3.575 4.424 1.00 0.00 C ATOM 234 O ASP A 19 -5.364 4.182 3.606 1.00 0.00 O ATOM 235 CB ASP A 19 -4.907 3.420 6.642 1.00 0.00 C ATOM 236 CG ASP A 19 -5.973 3.612 7.702 1.00 0.00 C ATOM 237 OD1 ASP A 19 -6.962 4.322 7.426 1.00 0.00 O ATOM 238 OD2 ASP A 19 -5.819 3.050 8.807 1.00 0.00 O ATOM 0 H ASP A 19 -3.853 2.360 4.064 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.171 1.917 5.770 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -4.054 2.902 7.079 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -4.551 4.395 6.309 1.00 0.00 H new ATOM 243 N TRP A 20 -7.376 3.693 4.486 1.00 0.00 N ATOM 244 CA TRP A 20 -8.108 4.564 3.573 1.00 0.00 C ATOM 245 C TRP A 20 -8.355 5.929 4.205 1.00 0.00 C ATOM 246 O TRP A 20 -8.846 6.024 5.331 1.00 0.00 O ATOM 247 CB TRP A 20 -9.439 3.921 3.179 1.00 0.00 C ATOM 248 CG TRP A 20 -9.282 2.743 2.266 1.00 0.00 C ATOM 249 CD1 TRP A 20 -9.296 2.758 0.900 1.00 0.00 C ATOM 250 CD2 TRP A 20 -9.091 1.378 2.653 1.00 0.00 C ATOM 251 NE1 TRP A 20 -9.124 1.483 0.414 1.00 0.00 N ATOM 252 CE2 TRP A 20 -8.995 0.620 1.470 1.00 0.00 C ATOM 253 CE3 TRP A 20 -8.988 0.724 3.883 1.00 0.00 C ATOM 254 CZ2 TRP A 20 -8.803 -0.760 1.484 1.00 0.00 C ATOM 255 CZ3 TRP A 20 -8.799 -0.644 3.896 1.00 0.00 C ATOM 256 CH2 TRP A 20 -8.707 -1.375 2.704 1.00 0.00 C ATOM 0 H TRP A 20 -7.962 3.197 5.158 1.00 0.00 H new ATOM 0 HA TRP A 20 -7.502 4.703 2.678 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -9.963 3.605 4.081 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -10.065 4.668 2.692 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -9.423 3.641 0.291 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -9.097 1.222 -0.572 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -9.055 1.278 4.807 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -8.732 -1.324 0.566 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -8.721 -1.160 4.842 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -8.558 -2.444 2.748 1.00 0.00 H new ATOM 267 N THR A 21 -8.014 6.986 3.475 1.00 0.00 N ATOM 268 CA THR A 21 -8.199 8.346 3.964 1.00 0.00 C ATOM 269 C THR A 21 -9.639 8.808 3.773 1.00 0.00 C ATOM 270 O THR A 21 -10.412 8.178 3.054 1.00 0.00 O ATOM 271 CB THR A 21 -7.255 9.334 3.252 1.00 0.00 C ATOM 272 OG1 THR A 21 -7.590 9.415 1.862 1.00 0.00 O ATOM 273 CG2 THR A 21 -5.804 8.901 3.404 1.00 0.00 C ATOM 0 H THR A 21 -7.608 6.926 2.541 1.00 0.00 H new ATOM 0 HA THR A 21 -7.963 8.333 5.028 1.00 0.00 H new ATOM 0 HB THR A 21 -7.376 10.314 3.713 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.987 10.046 1.416 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.156 9.614 2.893 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.543 8.867 4.462 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.672 7.912 2.966 1.00 0.00 H new ATOM 281 N MET A 22 -9.991 9.915 4.420 1.00 0.00 N ATOM 282 CA MET A 22 -11.338 10.463 4.318 1.00 0.00 C ATOM 283 C MET A 22 -11.807 10.488 2.867 1.00 0.00 C ATOM 284 O MET A 22 -12.835 9.903 2.526 1.00 0.00 O ATOM 285 CB MET A 22 -11.383 11.874 4.906 1.00 0.00 C ATOM 286 CG MET A 22 -12.733 12.241 5.504 1.00 0.00 C ATOM 287 SD MET A 22 -13.135 11.262 6.963 1.00 0.00 S ATOM 288 CE MET A 22 -12.083 12.034 8.189 1.00 0.00 C ATOM 0 H MET A 22 -9.362 10.449 5.020 1.00 0.00 H new ATOM 0 HA MET A 22 -12.009 9.819 4.886 1.00 0.00 H new ATOM 0 HB2 MET A 22 -10.617 11.962 5.677 1.00 0.00 H new ATOM 0 HB3 MET A 22 -11.133 12.592 4.125 1.00 0.00 H new ATOM 0 HG2 MET A 22 -12.733 13.298 5.769 1.00 0.00 H new ATOM 0 HG3 MET A 22 -13.509 12.101 4.752 1.00 0.00 H new ATOM 0 HE1 MET A 22 -12.344 11.661 9.179 1.00 0.00 H new ATOM 0 HE2 MET A 22 -11.041 11.797 7.975 1.00 0.00 H new ATOM 0 HE3 MET A 22 -12.222 13.115 8.160 1.00 0.00 H new ATOM 298 N ARG A 23 -11.047 11.171 2.016 1.00 0.00 N ATOM 299 CA ARG A 23 -11.386 11.274 0.602 1.00 0.00 C ATOM 300 C ARG A 23 -11.775 9.912 0.036 1.00 0.00 C ATOM 301 O ARG A 23 -12.725 9.798 -0.737 1.00 0.00 O ATOM 302 CB ARG A 23 -10.207 11.848 -0.186 1.00 0.00 C ATOM 303 CG ARG A 23 -9.973 13.329 0.060 1.00 0.00 C ATOM 304 CD ARG A 23 -11.067 14.178 -0.569 1.00 0.00 C ATOM 305 NE ARG A 23 -11.007 15.568 -0.124 1.00 0.00 N ATOM 306 CZ ARG A 23 -11.909 16.484 -0.452 1.00 0.00 C ATOM 307 NH1 ARG A 23 -12.938 16.160 -1.225 1.00 0.00 N ATOM 308 NH2 ARG A 23 -11.785 17.728 -0.007 1.00 0.00 N ATOM 0 H ARG A 23 -10.193 11.661 2.282 1.00 0.00 H new ATOM 0 HA ARG A 23 -12.240 11.945 0.506 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.303 11.298 0.076 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.380 11.688 -1.250 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.935 13.519 1.133 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.005 13.619 -0.350 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.975 14.141 -1.654 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.041 13.759 -0.317 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.229 15.850 0.472 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -13.037 15.205 -1.569 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.630 16.866 -1.476 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.996 17.981 0.588 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.479 18.432 -0.260 1.00 0.00 H new ATOM 322 N GLY A 24 -11.033 8.880 0.427 1.00 0.00 N ATOM 323 CA GLY A 24 -11.317 7.539 -0.051 1.00 0.00 C ATOM 324 C GLY A 24 -10.163 6.949 -0.837 1.00 0.00 C ATOM 325 O GLY A 24 -10.371 6.167 -1.766 1.00 0.00 O ATOM 0 H GLY A 24 -10.241 8.949 1.066 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.542 6.894 0.798 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.207 7.561 -0.679 1.00 0.00 H new ATOM 329 N ARG A 25 -8.943 7.324 -0.466 1.00 0.00 N ATOM 330 CA ARG A 25 -7.752 6.828 -1.146 1.00 0.00 C ATOM 331 C ARG A 25 -7.051 5.763 -0.307 1.00 0.00 C ATOM 332 O ARG A 25 -6.960 5.881 0.915 1.00 0.00 O ATOM 333 CB ARG A 25 -6.788 7.980 -1.436 1.00 0.00 C ATOM 334 CG ARG A 25 -7.161 8.791 -2.666 1.00 0.00 C ATOM 335 CD ARG A 25 -6.468 10.144 -2.673 1.00 0.00 C ATOM 336 NE ARG A 25 -6.711 10.879 -3.911 1.00 0.00 N ATOM 337 CZ ARG A 25 -6.186 12.069 -4.175 1.00 0.00 C ATOM 338 NH1 ARG A 25 -5.391 12.657 -3.292 1.00 0.00 N ATOM 339 NH2 ARG A 25 -6.454 12.675 -5.325 1.00 0.00 N ATOM 0 H ARG A 25 -8.753 7.969 0.301 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.063 6.377 -2.088 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.756 8.642 -0.571 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.783 7.578 -1.567 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.889 8.237 -3.564 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.241 8.934 -2.695 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.818 10.735 -1.827 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.395 10.002 -2.541 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.318 10.454 -4.612 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.181 12.195 -2.407 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.989 13.572 -3.497 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.064 12.226 -6.008 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.050 13.590 -5.526 1.00 0.00 H new ATOM 353 N LYS A 26 -6.558 4.723 -0.972 1.00 0.00 N ATOM 354 CA LYS A 26 -5.865 3.638 -0.289 1.00 0.00 C ATOM 355 C LYS A 26 -4.355 3.849 -0.325 1.00 0.00 C ATOM 356 O LYS A 26 -3.750 3.897 -1.396 1.00 0.00 O ATOM 357 CB LYS A 26 -6.219 2.295 -0.934 1.00 0.00 C ATOM 358 CG LYS A 26 -5.579 1.102 -0.245 1.00 0.00 C ATOM 359 CD LYS A 26 -5.559 -0.119 -1.148 1.00 0.00 C ATOM 360 CE LYS A 26 -5.637 -1.408 -0.345 1.00 0.00 C ATOM 361 NZ LYS A 26 -4.954 -2.536 -1.036 1.00 0.00 N ATOM 0 H LYS A 26 -6.626 4.609 -1.983 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.188 3.631 0.752 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.302 2.171 -0.925 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.909 2.310 -1.979 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.560 1.354 0.050 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.127 0.871 0.668 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.396 -0.072 -1.844 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.647 -0.116 -1.745 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.183 -1.254 0.634 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.682 -1.666 -0.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.684 -3.258 -0.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.598 -2.955 -1.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.102 -2.184 -1.517 1.00 0.00 H new ATOM 375 N TYR A 27 -3.752 3.974 0.852 1.00 0.00 N ATOM 376 CA TYR A 27 -2.312 4.181 0.956 1.00 0.00 C ATOM 377 C TYR A 27 -1.689 3.188 1.931 1.00 0.00 C ATOM 378 O TYR A 27 -2.273 2.864 2.965 1.00 0.00 O ATOM 379 CB TYR A 27 -2.013 5.612 1.404 1.00 0.00 C ATOM 380 CG TYR A 27 -2.412 5.893 2.836 1.00 0.00 C ATOM 381 CD1 TYR A 27 -3.740 6.115 3.177 1.00 0.00 C ATOM 382 CD2 TYR A 27 -1.459 5.937 3.847 1.00 0.00 C ATOM 383 CE1 TYR A 27 -4.109 6.374 4.483 1.00 0.00 C ATOM 384 CE2 TYR A 27 -1.820 6.193 5.156 1.00 0.00 C ATOM 385 CZ TYR A 27 -3.146 6.411 5.468 1.00 0.00 C ATOM 386 OH TYR A 27 -3.508 6.668 6.772 1.00 0.00 O ATOM 0 H TYR A 27 -4.238 3.936 1.748 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.874 4.018 -0.029 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.947 5.805 1.288 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.536 6.307 0.747 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.497 6.085 2.408 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.420 5.768 3.606 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.146 6.546 4.730 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -1.068 6.222 5.931 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.710 6.658 7.341 1.00 0.00 H new ATOM 396 N TYR A 28 -0.496 2.709 1.595 1.00 0.00 N ATOM 397 CA TYR A 28 0.209 1.751 2.440 1.00 0.00 C ATOM 398 C TYR A 28 1.255 2.452 3.302 1.00 0.00 C ATOM 399 O TYR A 28 2.023 3.281 2.813 1.00 0.00 O ATOM 400 CB TYR A 28 0.876 0.676 1.580 1.00 0.00 C ATOM 401 CG TYR A 28 0.009 0.183 0.444 1.00 0.00 C ATOM 402 CD1 TYR A 28 -0.936 -0.815 0.649 1.00 0.00 C ATOM 403 CD2 TYR A 28 0.134 0.715 -0.833 1.00 0.00 C ATOM 404 CE1 TYR A 28 -1.731 -1.269 -0.385 1.00 0.00 C ATOM 405 CE2 TYR A 28 -0.657 0.267 -1.873 1.00 0.00 C ATOM 406 CZ TYR A 28 -1.588 -0.725 -1.645 1.00 0.00 C ATOM 407 OH TYR A 28 -2.377 -1.174 -2.679 1.00 0.00 O ATOM 0 H TYR A 28 0.003 2.968 0.744 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.520 1.279 3.098 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.804 1.075 1.171 1.00 0.00 H new ATOM 0 HB3 TYR A 28 1.144 -0.169 2.214 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.051 -1.243 1.634 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.862 1.492 -1.016 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.461 -2.045 -0.208 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.547 0.691 -2.860 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.151 -0.687 -3.499 1.00 0.00 H new ATOM 417 N ILE A 29 1.277 2.112 4.586 1.00 0.00 N ATOM 418 CA ILE A 29 2.229 2.706 5.516 1.00 0.00 C ATOM 419 C ILE A 29 3.351 1.731 5.852 1.00 0.00 C ATOM 420 O ILE A 29 3.110 0.543 6.071 1.00 0.00 O ATOM 421 CB ILE A 29 1.540 3.148 6.821 1.00 0.00 C ATOM 422 CG1 ILE A 29 0.363 4.076 6.513 1.00 0.00 C ATOM 423 CG2 ILE A 29 2.538 3.837 7.740 1.00 0.00 C ATOM 424 CD1 ILE A 29 -0.754 3.992 7.530 1.00 0.00 C ATOM 0 H ILE A 29 0.647 1.429 5.006 1.00 0.00 H new ATOM 0 HA ILE A 29 2.649 3.582 5.021 1.00 0.00 H new ATOM 0 HB ILE A 29 1.158 2.263 7.330 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.724 5.104 6.465 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.034 3.831 5.528 1.00 0.00 H new ATOM 0 HG21 ILE A 29 2.036 4.143 8.658 1.00 0.00 H new ATOM 0 HG22 ILE A 29 3.347 3.147 7.982 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.947 4.715 7.240 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.554 4.676 7.249 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.141 2.974 7.562 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.372 4.266 8.514 1.00 0.00 H new ATOM 436 N ASP A 30 4.578 2.240 5.893 1.00 0.00 N ATOM 437 CA ASP A 30 5.738 1.414 6.206 1.00 0.00 C ATOM 438 C ASP A 30 6.258 1.716 7.607 1.00 0.00 C ATOM 439 O ASP A 30 6.857 2.766 7.846 1.00 0.00 O ATOM 440 CB ASP A 30 6.846 1.643 5.176 1.00 0.00 C ATOM 441 CG ASP A 30 7.825 0.487 5.111 1.00 0.00 C ATOM 442 OD1 ASP A 30 7.845 -0.327 6.059 1.00 0.00 O ATOM 443 OD2 ASP A 30 8.569 0.396 4.114 1.00 0.00 O ATOM 0 H ASP A 30 4.794 3.220 5.713 1.00 0.00 H new ATOM 0 HA ASP A 30 5.430 0.369 6.170 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.399 1.792 4.193 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.385 2.558 5.423 1.00 0.00 H new ATOM 448 N HIS A 31 6.026 0.789 8.532 1.00 0.00 N ATOM 449 CA HIS A 31 6.471 0.957 9.911 1.00 0.00 C ATOM 450 C HIS A 31 7.952 0.620 10.049 1.00 0.00 C ATOM 451 O HIS A 31 8.612 1.055 10.991 1.00 0.00 O ATOM 452 CB HIS A 31 5.645 0.074 10.846 1.00 0.00 C ATOM 453 CG HIS A 31 4.218 0.511 10.979 1.00 0.00 C ATOM 454 ND1 HIS A 31 3.844 1.676 11.613 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.072 -0.069 10.553 1.00 0.00 C ATOM 456 CE1 HIS A 31 2.529 1.794 11.573 1.00 0.00 C ATOM 457 NE2 HIS A 31 2.036 0.749 10.934 1.00 0.00 N ATOM 0 H HIS A 31 5.533 -0.085 8.351 1.00 0.00 H new ATOM 0 HA HIS A 31 6.327 2.001 10.189 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.669 -0.952 10.479 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.109 0.070 11.832 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.988 -1.001 10.014 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.955 2.607 11.992 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.047 0.577 10.753 1.00 0.00 H new ATOM 465 N ASN A 32 8.467 -0.160 9.103 1.00 0.00 N ATOM 466 CA ASN A 32 9.870 -0.557 9.120 1.00 0.00 C ATOM 467 C ASN A 32 10.765 0.586 8.652 1.00 0.00 C ATOM 468 O ASN A 32 11.878 0.763 9.150 1.00 0.00 O ATOM 469 CB ASN A 32 10.085 -1.785 8.232 1.00 0.00 C ATOM 470 CG ASN A 32 8.946 -2.781 8.336 1.00 0.00 C ATOM 471 OD1 ASN A 32 8.781 -3.446 9.358 1.00 0.00 O ATOM 472 ND2 ASN A 32 8.154 -2.886 7.275 1.00 0.00 N ATOM 0 H ASN A 32 7.934 -0.529 8.316 1.00 0.00 H new ATOM 0 HA ASN A 32 10.138 -0.807 10.146 1.00 0.00 H new ATOM 0 HB2 ASN A 32 10.191 -1.466 7.195 1.00 0.00 H new ATOM 0 HB3 ASN A 32 11.018 -2.274 8.512 1.00 0.00 H new ATOM 0 HD21 ASN A 32 7.370 -3.539 7.286 1.00 0.00 H new ATOM 0 HD22 ASN A 32 8.329 -2.314 6.449 1.00 0.00 H new ATOM 479 N THR A 33 10.271 1.363 7.693 1.00 0.00 N ATOM 480 CA THR A 33 11.025 2.489 7.157 1.00 0.00 C ATOM 481 C THR A 33 10.415 3.817 7.592 1.00 0.00 C ATOM 482 O THR A 33 11.081 4.850 7.581 1.00 0.00 O ATOM 483 CB THR A 33 11.084 2.444 5.618 1.00 0.00 C ATOM 484 OG1 THR A 33 9.759 2.435 5.077 1.00 0.00 O ATOM 485 CG2 THR A 33 11.840 1.214 5.141 1.00 0.00 C ATOM 0 H THR A 33 9.351 1.233 7.272 1.00 0.00 H new ATOM 0 HA THR A 33 12.037 2.410 7.555 1.00 0.00 H new ATOM 0 HB THR A 33 11.612 3.332 5.271 1.00 0.00 H new ATOM 0 HG1 THR A 33 9.579 3.292 4.638 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.868 1.204 4.051 1.00 0.00 H new ATOM 0 HG22 THR A 33 12.858 1.239 5.530 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.336 0.316 5.499 1.00 0.00 H new ATOM 493 N ASN A 34 9.144 3.779 7.978 1.00 0.00 N ATOM 494 CA ASN A 34 8.444 4.981 8.419 1.00 0.00 C ATOM 495 C ASN A 34 8.093 5.872 7.231 1.00 0.00 C ATOM 496 O ASN A 34 8.284 7.087 7.275 1.00 0.00 O ATOM 497 CB ASN A 34 9.301 5.759 9.419 1.00 0.00 C ATOM 498 CG ASN A 34 9.980 4.851 10.427 1.00 0.00 C ATOM 499 OD1 ASN A 34 9.319 4.180 11.219 1.00 0.00 O ATOM 500 ND2 ASN A 34 11.307 4.827 10.401 1.00 0.00 N ATOM 0 H ASN A 34 8.578 2.931 7.995 1.00 0.00 H new ATOM 0 HA ASN A 34 7.519 4.674 8.907 1.00 0.00 H new ATOM 0 HB2 ASN A 34 10.058 6.328 8.879 1.00 0.00 H new ATOM 0 HB3 ASN A 34 8.676 6.479 9.946 1.00 0.00 H new ATOM 0 HD21 ASN A 34 11.819 4.235 11.055 1.00 0.00 H new ATOM 0 HD22 ASN A 34 11.814 5.400 9.727 1.00 0.00 H new ATOM 507 N THR A 35 7.578 5.259 6.170 1.00 0.00 N ATOM 508 CA THR A 35 7.201 5.995 4.970 1.00 0.00 C ATOM 509 C THR A 35 5.914 5.443 4.368 1.00 0.00 C ATOM 510 O THR A 35 5.574 4.275 4.564 1.00 0.00 O ATOM 511 CB THR A 35 8.314 5.946 3.907 1.00 0.00 C ATOM 512 OG1 THR A 35 8.779 4.601 3.747 1.00 0.00 O ATOM 513 CG2 THR A 35 9.476 6.847 4.298 1.00 0.00 C ATOM 0 H THR A 35 7.412 4.254 6.117 1.00 0.00 H new ATOM 0 HA THR A 35 7.043 7.030 5.272 1.00 0.00 H new ATOM 0 HB THR A 35 7.901 6.302 2.963 1.00 0.00 H new ATOM 0 HG1 THR A 35 9.486 4.578 3.068 1.00 0.00 H new ATOM 0 HG21 THR A 35 10.250 6.796 3.532 1.00 0.00 H new ATOM 0 HG22 THR A 35 9.124 7.875 4.391 1.00 0.00 H new ATOM 0 HG23 THR A 35 9.887 6.517 5.252 1.00 0.00 H new ATOM 521 N THR A 36 5.200 6.289 3.631 1.00 0.00 N ATOM 522 CA THR A 36 3.949 5.885 3.000 1.00 0.00 C ATOM 523 C THR A 36 4.124 5.710 1.496 1.00 0.00 C ATOM 524 O THR A 36 5.018 6.303 0.892 1.00 0.00 O ATOM 525 CB THR A 36 2.831 6.914 3.259 1.00 0.00 C ATOM 526 OG1 THR A 36 3.364 8.242 3.198 1.00 0.00 O ATOM 527 CG2 THR A 36 2.187 6.682 4.618 1.00 0.00 C ATOM 0 H THR A 36 5.467 7.258 3.457 1.00 0.00 H new ATOM 0 HA THR A 36 3.665 4.931 3.444 1.00 0.00 H new ATOM 0 HB THR A 36 2.070 6.793 2.488 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.647 8.890 3.362 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.401 7.420 4.779 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.757 5.681 4.651 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.941 6.779 5.399 1.00 0.00 H new ATOM 535 N HIS A 37 3.265 4.893 0.897 1.00 0.00 N ATOM 536 CA HIS A 37 3.324 4.641 -0.539 1.00 0.00 C ATOM 537 C HIS A 37 1.923 4.469 -1.119 1.00 0.00 C ATOM 538 O HIS A 37 1.141 3.646 -0.644 1.00 0.00 O ATOM 539 CB HIS A 37 4.162 3.395 -0.825 1.00 0.00 C ATOM 540 CG HIS A 37 5.493 3.397 -0.137 1.00 0.00 C ATOM 541 ND1 HIS A 37 5.809 3.446 1.179 1.00 0.00 N flip ATOM 542 CD2 HIS A 37 6.692 3.347 -0.816 1.00 0.00 C flip ATOM 543 CE1 HIS A 37 7.179 3.423 1.268 1.00 0.00 C flip ATOM 544 NE2 HIS A 37 7.688 3.362 0.051 1.00 0.00 N flip ATOM 0 H HIS A 37 2.520 4.394 1.383 1.00 0.00 H new ATOM 0 HA HIS A 37 3.792 5.503 -1.015 1.00 0.00 H new ATOM 0 HB2 HIS A 37 3.603 2.512 -0.514 1.00 0.00 H new ATOM 0 HB3 HIS A 37 4.318 3.311 -1.900 1.00 0.00 H new ATOM 0 HD2 HIS A 37 6.800 3.302 -1.890 1.00 0.00 H new ATOM 0 HE1 HIS A 37 7.748 3.450 2.185 1.00 0.00 H new ATOM 0 HE2 HIS A 37 8.681 3.332 -0.180 1.00 0.00 H new ATOM 552 N TRP A 38 1.614 5.253 -2.146 1.00 0.00 N ATOM 553 CA TRP A 38 0.306 5.188 -2.789 1.00 0.00 C ATOM 554 C TRP A 38 0.087 3.826 -3.440 1.00 0.00 C ATOM 555 O TRP A 38 -1.015 3.280 -3.400 1.00 0.00 O ATOM 556 CB TRP A 38 0.176 6.295 -3.837 1.00 0.00 C ATOM 557 CG TRP A 38 -0.005 7.659 -3.241 1.00 0.00 C ATOM 558 CD1 TRP A 38 0.802 8.745 -3.422 1.00 0.00 C ATOM 559 CD2 TRP A 38 -1.058 8.079 -2.366 1.00 0.00 C ATOM 560 NE1 TRP A 38 0.314 9.816 -2.713 1.00 0.00 N ATOM 561 CE2 TRP A 38 -0.826 9.434 -2.058 1.00 0.00 C ATOM 562 CE3 TRP A 38 -2.174 7.444 -1.816 1.00 0.00 C ATOM 563 CZ2 TRP A 38 -1.670 10.161 -1.223 1.00 0.00 C ATOM 564 CZ3 TRP A 38 -3.011 8.167 -0.988 1.00 0.00 C ATOM 565 CH2 TRP A 38 -2.756 9.514 -0.697 1.00 0.00 C ATOM 0 H TRP A 38 2.250 5.940 -2.551 1.00 0.00 H new ATOM 0 HA TRP A 38 -0.456 5.330 -2.023 1.00 0.00 H new ATOM 0 HB2 TRP A 38 1.066 6.296 -4.466 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -0.672 6.074 -4.485 1.00 0.00 H new ATOM 0 HD1 TRP A 38 1.693 8.760 -4.033 1.00 0.00 H new ATOM 0 HE1 TRP A 38 0.733 10.745 -2.680 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -2.379 6.406 -2.034 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -1.475 11.199 -0.998 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -3.877 7.686 -0.558 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -3.429 10.052 -0.046 1.00 0.00 H new ATOM 576 N SER A 39 1.142 3.285 -4.039 1.00 0.00 N ATOM 577 CA SER A 39 1.064 1.988 -4.701 1.00 0.00 C ATOM 578 C SER A 39 1.602 0.883 -3.798 1.00 0.00 C ATOM 579 O SER A 39 2.298 1.150 -2.817 1.00 0.00 O ATOM 580 CB SER A 39 1.846 2.015 -6.016 1.00 0.00 C ATOM 581 OG SER A 39 1.319 2.985 -6.903 1.00 0.00 O ATOM 0 H SER A 39 2.062 3.725 -4.080 1.00 0.00 H new ATOM 0 HA SER A 39 0.016 1.779 -4.914 1.00 0.00 H new ATOM 0 HB2 SER A 39 2.895 2.234 -5.815 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.810 1.031 -6.485 1.00 0.00 H new ATOM 0 HG SER A 39 1.837 2.983 -7.735 1.00 0.00 H new ATOM 587 N HIS A 40 1.274 -0.361 -4.135 1.00 0.00 N ATOM 588 CA HIS A 40 1.725 -1.508 -3.356 1.00 0.00 C ATOM 589 C HIS A 40 3.246 -1.618 -3.379 1.00 0.00 C ATOM 590 O HIS A 40 3.894 -1.385 -4.401 1.00 0.00 O ATOM 591 CB HIS A 40 1.101 -2.795 -3.897 1.00 0.00 C ATOM 592 CG HIS A 40 0.891 -3.845 -2.849 1.00 0.00 C ATOM 593 ND1 HIS A 40 1.856 -4.767 -2.504 1.00 0.00 N ATOM 594 CD2 HIS A 40 -0.182 -4.115 -2.069 1.00 0.00 C ATOM 595 CE1 HIS A 40 1.386 -5.560 -1.557 1.00 0.00 C ATOM 596 NE2 HIS A 40 0.151 -5.185 -1.275 1.00 0.00 N ATOM 0 H HIS A 40 0.698 -0.600 -4.942 1.00 0.00 H new ATOM 0 HA HIS A 40 1.405 -1.363 -2.324 1.00 0.00 H new ATOM 0 HB2 HIS A 40 0.143 -2.558 -4.359 1.00 0.00 H new ATOM 0 HB3 HIS A 40 1.742 -3.199 -4.681 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -1.124 -3.587 -2.071 1.00 0.00 H new ATOM 0 HE1 HIS A 40 1.920 -6.376 -1.093 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -0.457 -5.620 -0.580 1.00 0.00 H new ATOM 604 N PRO A 41 3.832 -1.978 -2.228 1.00 0.00 N ATOM 605 CA PRO A 41 5.284 -2.126 -2.091 1.00 0.00 C ATOM 606 C PRO A 41 5.819 -3.333 -2.855 1.00 0.00 C ATOM 607 O PRO A 41 6.987 -3.366 -3.243 1.00 0.00 O ATOM 608 CB PRO A 41 5.480 -2.317 -0.585 1.00 0.00 C ATOM 609 CG PRO A 41 4.188 -2.879 -0.103 1.00 0.00 C ATOM 610 CD PRO A 41 3.122 -2.270 -0.972 1.00 0.00 C ATOM 0 HA PRO A 41 5.821 -1.270 -2.500 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.308 -2.994 -0.376 1.00 0.00 H new ATOM 0 HB3 PRO A 41 5.709 -1.372 -0.093 1.00 0.00 H new ATOM 0 HG2 PRO A 41 4.182 -3.966 -0.182 1.00 0.00 H new ATOM 0 HG3 PRO A 41 4.023 -2.634 0.946 1.00 0.00 H new ATOM 0 HD2 PRO A 41 2.291 -2.958 -1.130 1.00 0.00 H new ATOM 0 HD3 PRO A 41 2.707 -1.366 -0.525 1.00 0.00 H new ATOM 618 N LEU A 42 4.957 -4.321 -3.068 1.00 0.00 N ATOM 619 CA LEU A 42 5.343 -5.530 -3.787 1.00 0.00 C ATOM 620 C LEU A 42 5.180 -5.345 -5.293 1.00 0.00 C ATOM 621 O LEU A 42 5.939 -5.906 -6.081 1.00 0.00 O ATOM 622 CB LEU A 42 4.504 -6.719 -3.314 1.00 0.00 C ATOM 623 CG LEU A 42 4.437 -6.934 -1.801 1.00 0.00 C ATOM 624 CD1 LEU A 42 3.587 -8.150 -1.472 1.00 0.00 C ATOM 625 CD2 LEU A 42 5.836 -7.086 -1.223 1.00 0.00 C ATOM 0 H LEU A 42 3.987 -4.309 -2.753 1.00 0.00 H new ATOM 0 HA LEU A 42 6.394 -5.728 -3.576 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.488 -6.593 -3.688 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.902 -7.624 -3.772 1.00 0.00 H new ATOM 0 HG LEU A 42 3.971 -6.059 -1.348 1.00 0.00 H new ATOM 0 HD11 LEU A 42 3.551 -8.287 -0.391 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.577 -8.001 -1.853 1.00 0.00 H new ATOM 0 HD13 LEU A 42 4.023 -9.035 -1.936 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.770 -7.238 -0.146 1.00 0.00 H new ATOM 0 HD22 LEU A 42 6.328 -7.944 -1.681 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.414 -6.185 -1.427 1.00 0.00 H new