USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 300 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 27 ASN : amide:sc= -3.83! C(o=-4.1!,f=-4.1!) USER MOD Set 1.2: A 41 MET CE :methyl -127:sc= -0.296 (180deg=-0.92) USER MOD Set 2.1: A 21 THR OG1 : rot 143:sc= 0.509 USER MOD Set 2.2: A 35 ASN : amide:sc= 0.291 K(o=0.8,f=-4.2!) USER MOD Set 3.1: A 13 CYS SG : rot 170:sc= 0.709! USER MOD Set 3.2: A 16 CYS SG : rot -24:sc= -7.04! USER MOD Set 3.3: A 34 CYS SG : rot -139:sc= -2.6! USER MOD Set 3.4: A 37 CYS SG : rot 84:sc= -7.08! USER MOD Single : A 12 SER OG : rot 180:sc= -0.263 USER MOD Single : A 15 ASN : amide:sc= -1.96! C(o=-2!,f=-7.6!) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 168:sc= -0.0118 (180deg=-0.165) USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 151 N LEU A 11 -14.493 2.607 1.992 1.00 64.50 N ATOM 152 CA LEU A 11 -13.332 1.970 2.640 1.00 34.24 C ATOM 153 C LEU A 11 -12.534 3.028 3.420 1.00 53.34 C ATOM 154 O LEU A 11 -12.812 4.233 3.330 1.00 63.24 O ATOM 155 CB LEU A 11 -12.411 1.308 1.572 1.00 30.11 C ATOM 156 CG LEU A 11 -13.002 0.089 0.803 1.00 53.41 C ATOM 157 CD1 LEU A 11 -12.062 -0.364 -0.337 1.00 71.33 C ATOM 158 CD2 LEU A 11 -13.312 -1.080 1.771 1.00 71.14 C ATOM 0 HA LEU A 11 -13.689 1.200 3.324 1.00 34.24 H new ATOM 0 HB2 LEU A 11 -12.133 2.069 0.843 1.00 30.11 H new ATOM 0 HB3 LEU A 11 -11.493 0.988 2.065 1.00 30.11 H new ATOM 0 HG LEU A 11 -13.941 0.405 0.349 1.00 53.41 H new ATOM 0 HD11 LEU A 11 -12.502 -1.216 -0.855 1.00 71.33 H new ATOM 0 HD12 LEU A 11 -11.923 0.456 -1.041 1.00 71.33 H new ATOM 0 HD13 LEU A 11 -11.097 -0.652 0.080 1.00 71.33 H new ATOM 0 HD21 LEU A 11 -13.723 -1.918 1.209 1.00 71.14 H new ATOM 0 HD22 LEU A 11 -12.394 -1.393 2.269 1.00 71.14 H new ATOM 0 HD23 LEU A 11 -14.037 -0.753 2.517 1.00 71.14 H new ATOM 170 N SER A 12 -11.541 2.567 4.185 1.00 51.42 N ATOM 171 CA SER A 12 -10.532 3.421 4.824 1.00 64.41 C ATOM 172 C SER A 12 -9.171 2.769 4.568 1.00 22.50 C ATOM 173 O SER A 12 -9.055 1.544 4.688 1.00 41.22 O ATOM 174 CB SER A 12 -10.808 3.553 6.345 1.00 4.44 C ATOM 175 OG SER A 12 -12.100 4.085 6.600 1.00 22.24 O ATOM 0 H SER A 12 -11.412 1.575 4.382 1.00 51.42 H new ATOM 0 HA SER A 12 -10.558 4.429 4.411 1.00 64.41 H new ATOM 0 HB2 SER A 12 -10.717 2.575 6.818 1.00 4.44 H new ATOM 0 HB3 SER A 12 -10.054 4.197 6.797 1.00 4.44 H new ATOM 0 HG SER A 12 -12.241 4.153 7.567 1.00 22.24 H new ATOM 181 N CYS A 13 -8.171 3.581 4.166 1.00 0.34 N ATOM 182 CA CYS A 13 -6.788 3.138 3.969 1.00 11.03 C ATOM 183 C CYS A 13 -6.264 2.492 5.251 1.00 2.11 C ATOM 184 O CYS A 13 -6.220 3.134 6.293 1.00 1.14 O ATOM 185 CB CYS A 13 -5.918 4.340 3.558 1.00 53.42 C ATOM 186 SG CYS A 13 -4.191 3.936 3.164 1.00 34.11 S ATOM 0 H CYS A 13 -8.310 4.572 3.969 1.00 0.34 H new ATOM 0 HA CYS A 13 -6.748 2.394 3.173 1.00 11.03 H new ATOM 0 HB2 CYS A 13 -6.371 4.818 2.689 1.00 53.42 H new ATOM 0 HB3 CYS A 13 -5.929 5.071 4.366 1.00 53.42 H new ATOM 0 HG CYS A 13 -3.615 4.971 2.628 1.00 34.11 H new ATOM 191 N ALA A 14 -5.900 1.207 5.170 1.00 72.04 N ATOM 192 CA ALA A 14 -5.352 0.470 6.328 1.00 51.52 C ATOM 193 C ALA A 14 -4.000 1.058 6.798 1.00 20.14 C ATOM 194 O ALA A 14 -3.549 0.792 7.917 1.00 13.13 O ATOM 195 CB ALA A 14 -5.206 -1.015 5.981 1.00 65.33 C ATOM 0 H ALA A 14 -5.973 0.651 4.318 1.00 72.04 H new ATOM 0 HA ALA A 14 -6.053 0.576 7.156 1.00 51.52 H new ATOM 0 HB1 ALA A 14 -4.802 -1.551 6.839 1.00 65.33 H new ATOM 0 HB2 ALA A 14 -6.182 -1.426 5.723 1.00 65.33 H new ATOM 0 HB3 ALA A 14 -4.530 -1.126 5.133 1.00 65.33 H new ATOM 201 N ASN A 15 -3.373 1.854 5.911 1.00 43.11 N ATOM 202 CA ASN A 15 -2.091 2.523 6.153 1.00 51.00 C ATOM 203 C ASN A 15 -2.302 3.905 6.810 1.00 43.24 C ATOM 204 O ASN A 15 -1.730 4.177 7.870 1.00 71.21 O ATOM 205 CB ASN A 15 -1.357 2.663 4.793 1.00 42.53 C ATOM 206 CG ASN A 15 0.124 3.103 4.836 1.00 54.43 C ATOM 207 OD1 ASN A 15 0.904 2.663 3.993 1.00 14.51 O ATOM 208 ND2 ASN A 15 0.530 4.001 5.738 1.00 34.31 N ATOM 0 H ASN A 15 -3.757 2.051 4.987 1.00 43.11 H new ATOM 0 HA ASN A 15 -1.489 1.931 6.843 1.00 51.00 H new ATOM 0 HB2 ASN A 15 -1.410 1.703 4.279 1.00 42.53 H new ATOM 0 HB3 ASN A 15 -1.906 3.381 4.184 1.00 42.53 H new ATOM 0 HD21 ASN A 15 1.496 4.329 5.732 1.00 34.31 H new ATOM 0 HD22 ASN A 15 -0.126 4.359 6.432 1.00 34.31 H new ATOM 215 N CYS A 16 -3.121 4.784 6.176 1.00 31.03 N ATOM 216 CA CYS A 16 -3.181 6.234 6.533 1.00 64.02 C ATOM 217 C CYS A 16 -4.599 6.699 6.922 1.00 64.31 C ATOM 218 O CYS A 16 -4.786 7.871 7.282 1.00 34.13 O ATOM 219 CB CYS A 16 -2.609 7.084 5.367 1.00 14.52 C ATOM 220 SG CYS A 16 -3.440 6.829 3.765 1.00 52.12 S ATOM 0 H CYS A 16 -3.749 4.519 5.417 1.00 31.03 H new ATOM 0 HA CYS A 16 -2.566 6.380 7.421 1.00 64.02 H new ATOM 0 HB2 CYS A 16 -2.680 8.138 5.634 1.00 14.52 H new ATOM 0 HB3 CYS A 16 -1.550 6.854 5.253 1.00 14.52 H new ATOM 0 HG CYS A 16 -4.010 5.661 3.753 1.00 52.12 H new ATOM 225 N GLN A 17 -5.579 5.776 6.814 1.00 64.14 N ATOM 226 CA GLN A 17 -6.984 5.969 7.262 1.00 52.42 C ATOM 227 C GLN A 17 -7.735 7.101 6.514 1.00 64.51 C ATOM 228 O GLN A 17 -8.761 7.601 7.005 1.00 12.45 O ATOM 229 CB GLN A 17 -7.045 6.132 8.817 1.00 70.20 C ATOM 230 CG GLN A 17 -6.653 4.849 9.584 1.00 4.53 C ATOM 231 CD GLN A 17 -6.618 5.036 11.102 1.00 31.05 C ATOM 232 OE1 GLN A 17 -7.635 4.875 11.785 1.00 54.11 O ATOM 233 NE2 GLN A 17 -5.447 5.354 11.638 1.00 34.23 N ATOM 0 H GLN A 17 -5.417 4.856 6.405 1.00 64.14 H new ATOM 0 HA GLN A 17 -7.526 5.063 6.992 1.00 52.42 H new ATOM 0 HB2 GLN A 17 -6.381 6.943 9.116 1.00 70.20 H new ATOM 0 HB3 GLN A 17 -8.055 6.424 9.105 1.00 70.20 H new ATOM 0 HG2 GLN A 17 -7.361 4.057 9.339 1.00 4.53 H new ATOM 0 HG3 GLN A 17 -5.672 4.516 9.244 1.00 4.53 H new ATOM 0 HE21 GLN A 17 -4.630 5.479 11.041 1.00 34.23 H new ATOM 0 HE22 GLN A 17 -5.364 5.474 12.648 1.00 34.23 H new ATOM 242 N THR A 18 -7.244 7.473 5.315 1.00 60.13 N ATOM 243 CA THR A 18 -7.981 8.374 4.410 1.00 2.23 C ATOM 244 C THR A 18 -9.066 7.551 3.686 1.00 12.43 C ATOM 245 O THR A 18 -8.814 6.418 3.249 1.00 12.21 O ATOM 246 CB THR A 18 -7.048 9.110 3.375 1.00 62.40 C ATOM 247 OG1 THR A 18 -7.807 10.077 2.625 1.00 15.05 O ATOM 248 CG2 THR A 18 -6.356 8.156 2.378 1.00 12.45 C ATOM 0 H THR A 18 -6.342 7.164 4.953 1.00 60.13 H new ATOM 0 HA THR A 18 -8.434 9.165 5.008 1.00 2.23 H new ATOM 0 HB THR A 18 -6.269 9.590 3.967 1.00 62.40 H new ATOM 0 HG1 THR A 18 -7.218 10.530 1.986 1.00 15.05 H new ATOM 0 HG21 THR A 18 -5.730 8.733 1.697 1.00 12.45 H new ATOM 0 HG22 THR A 18 -5.737 7.445 2.925 1.00 12.45 H new ATOM 0 HG23 THR A 18 -7.111 7.616 1.807 1.00 12.45 H new ATOM 256 N THR A 19 -10.281 8.099 3.614 1.00 3.23 N ATOM 257 CA THR A 19 -11.431 7.434 2.985 1.00 21.35 C ATOM 258 C THR A 19 -11.642 7.948 1.545 1.00 61.34 C ATOM 259 O THR A 19 -12.484 7.423 0.807 1.00 61.03 O ATOM 260 CB THR A 19 -12.714 7.675 3.848 1.00 32.23 C ATOM 261 OG1 THR A 19 -12.968 9.087 3.957 1.00 70.31 O ATOM 262 CG2 THR A 19 -12.574 7.084 5.268 1.00 65.11 C ATOM 0 H THR A 19 -10.499 9.021 3.991 1.00 3.23 H new ATOM 0 HA THR A 19 -11.233 6.364 2.932 1.00 21.35 H new ATOM 0 HB THR A 19 -13.542 7.173 3.347 1.00 32.23 H new ATOM 0 HG1 THR A 19 -13.773 9.234 4.496 1.00 70.31 H new ATOM 0 HG21 THR A 19 -13.487 7.274 5.833 1.00 65.11 H new ATOM 0 HG22 THR A 19 -12.406 6.009 5.200 1.00 65.11 H new ATOM 0 HG23 THR A 19 -11.730 7.551 5.775 1.00 65.11 H new ATOM 270 N THR A 20 -10.872 8.992 1.156 1.00 33.54 N ATOM 271 CA THR A 20 -10.977 9.643 -0.162 1.00 61.24 C ATOM 272 C THR A 20 -9.795 9.247 -1.072 1.00 34.12 C ATOM 273 O THR A 20 -8.659 9.708 -0.869 1.00 54.42 O ATOM 274 CB THR A 20 -11.036 11.205 -0.001 1.00 23.32 C ATOM 275 OG1 THR A 20 -12.179 11.574 0.788 1.00 62.12 O ATOM 276 CG2 THR A 20 -11.108 11.950 -1.354 1.00 1.31 C ATOM 0 H THR A 20 -10.157 9.405 1.755 1.00 33.54 H new ATOM 0 HA THR A 20 -11.899 9.302 -0.632 1.00 61.24 H new ATOM 0 HB THR A 20 -10.110 11.499 0.492 1.00 23.32 H new ATOM 0 HG1 THR A 20 -12.208 12.549 0.886 1.00 62.12 H new ATOM 0 HG21 THR A 20 -11.147 13.025 -1.176 1.00 1.31 H new ATOM 0 HG22 THR A 20 -10.226 11.712 -1.948 1.00 1.31 H new ATOM 0 HG23 THR A 20 -12.003 11.639 -1.893 1.00 1.31 H new ATOM 284 N THR A 21 -10.090 8.359 -2.039 1.00 44.22 N ATOM 285 CA THR A 21 -9.231 8.075 -3.198 1.00 71.44 C ATOM 286 C THR A 21 -10.014 7.219 -4.210 1.00 3.41 C ATOM 287 O THR A 21 -11.035 6.607 -3.863 1.00 72.35 O ATOM 288 CB THR A 21 -7.877 7.366 -2.826 1.00 51.54 C ATOM 289 OG1 THR A 21 -7.015 7.307 -3.977 1.00 5.44 O ATOM 290 CG2 THR A 21 -8.088 5.947 -2.269 1.00 34.21 C ATOM 0 H THR A 21 -10.949 7.809 -2.034 1.00 44.22 H new ATOM 0 HA THR A 21 -8.957 9.036 -3.632 1.00 71.44 H new ATOM 0 HB THR A 21 -7.412 7.963 -2.041 1.00 51.54 H new ATOM 0 HG1 THR A 21 -6.085 7.438 -3.696 1.00 5.44 H new ATOM 0 HG21 THR A 21 -7.122 5.503 -2.029 1.00 34.21 H new ATOM 0 HG22 THR A 21 -8.699 5.997 -1.368 1.00 34.21 H new ATOM 0 HG23 THR A 21 -8.593 5.334 -3.016 1.00 34.21 H new ATOM 298 N THR A 22 -9.533 7.198 -5.459 1.00 43.31 N ATOM 299 CA THR A 22 -10.116 6.398 -6.536 1.00 52.30 C ATOM 300 C THR A 22 -9.379 5.054 -6.650 1.00 14.23 C ATOM 301 O THR A 22 -10.005 3.988 -6.698 1.00 14.31 O ATOM 302 CB THR A 22 -10.050 7.173 -7.894 1.00 74.31 C ATOM 303 OG1 THR A 22 -8.696 7.606 -8.140 1.00 4.22 O ATOM 304 CG2 THR A 22 -10.991 8.393 -7.904 1.00 22.34 C ATOM 0 H THR A 22 -8.721 7.742 -5.750 1.00 43.31 H new ATOM 0 HA THR A 22 -11.163 6.207 -6.302 1.00 52.30 H new ATOM 0 HB THR A 22 -10.376 6.493 -8.681 1.00 74.31 H new ATOM 0 HG1 THR A 22 -8.657 8.089 -8.992 1.00 4.22 H new ATOM 0 HG21 THR A 22 -10.915 8.903 -8.864 1.00 22.34 H new ATOM 0 HG22 THR A 22 -12.018 8.062 -7.749 1.00 22.34 H new ATOM 0 HG23 THR A 22 -10.707 9.078 -7.106 1.00 22.34 H new ATOM 312 N LEU A 23 -8.039 5.122 -6.693 1.00 73.24 N ATOM 313 CA LEU A 23 -7.189 3.938 -6.827 1.00 42.05 C ATOM 314 C LEU A 23 -6.948 3.308 -5.438 1.00 12.43 C ATOM 315 O LEU A 23 -6.037 3.707 -4.703 1.00 12.22 O ATOM 316 CB LEU A 23 -5.846 4.290 -7.534 1.00 22.22 C ATOM 317 CG LEU A 23 -4.908 3.077 -7.860 1.00 52.44 C ATOM 318 CD1 LEU A 23 -5.584 2.098 -8.847 1.00 73.41 C ATOM 319 CD2 LEU A 23 -3.525 3.547 -8.385 1.00 71.14 C ATOM 0 H LEU A 23 -7.520 5.998 -6.636 1.00 73.24 H new ATOM 0 HA LEU A 23 -7.699 3.207 -7.454 1.00 42.05 H new ATOM 0 HB2 LEU A 23 -6.073 4.810 -8.465 1.00 22.22 H new ATOM 0 HB3 LEU A 23 -5.298 4.990 -6.903 1.00 22.22 H new ATOM 0 HG LEU A 23 -4.733 2.540 -6.928 1.00 52.44 H new ATOM 0 HD11 LEU A 23 -4.910 1.267 -9.054 1.00 73.41 H new ATOM 0 HD12 LEU A 23 -6.506 1.717 -8.407 1.00 73.41 H new ATOM 0 HD13 LEU A 23 -5.814 2.619 -9.776 1.00 73.41 H new ATOM 0 HD21 LEU A 23 -2.903 2.678 -8.600 1.00 71.14 H new ATOM 0 HD22 LEU A 23 -3.661 4.130 -9.296 1.00 71.14 H new ATOM 0 HD23 LEU A 23 -3.039 4.163 -7.629 1.00 71.14 H new ATOM 331 N TRP A 24 -7.839 2.381 -5.072 1.00 52.23 N ATOM 332 CA TRP A 24 -7.678 1.524 -3.895 1.00 42.44 C ATOM 333 C TRP A 24 -6.874 0.281 -4.293 1.00 73.05 C ATOM 334 O TRP A 24 -7.366 -0.550 -5.062 1.00 12.31 O ATOM 335 CB TRP A 24 -9.056 1.103 -3.316 1.00 14.40 C ATOM 336 CG TRP A 24 -9.831 2.233 -2.671 1.00 75.14 C ATOM 337 CD1 TRP A 24 -10.819 3.005 -3.227 1.00 41.22 C ATOM 338 CD2 TRP A 24 -9.661 2.722 -1.332 1.00 14.43 C ATOM 339 NE1 TRP A 24 -11.270 3.924 -2.315 1.00 52.02 N ATOM 340 CE2 TRP A 24 -10.579 3.771 -1.145 1.00 42.22 C ATOM 341 CE3 TRP A 24 -8.822 2.368 -0.273 1.00 0.15 C ATOM 342 CZ2 TRP A 24 -10.678 4.471 0.058 1.00 34.24 C ATOM 343 CZ3 TRP A 24 -8.920 3.062 0.912 1.00 50.32 C ATOM 344 CH2 TRP A 24 -9.842 4.103 1.072 1.00 61.54 C ATOM 0 H TRP A 24 -8.700 2.204 -5.590 1.00 52.23 H new ATOM 0 HA TRP A 24 -7.148 2.081 -3.122 1.00 42.44 H new ATOM 0 HB2 TRP A 24 -9.659 0.675 -4.117 1.00 14.40 H new ATOM 0 HB3 TRP A 24 -8.902 0.316 -2.578 1.00 14.40 H new ATOM 0 HD1 TRP A 24 -11.188 2.904 -4.237 1.00 41.22 H new ATOM 0 HE1 TRP A 24 -12.004 4.612 -2.483 1.00 52.02 H new ATOM 0 HE3 TRP A 24 -8.109 1.564 -0.382 1.00 0.15 H new ATOM 0 HZ2 TRP A 24 -11.390 5.274 0.182 1.00 34.24 H new ATOM 0 HZ3 TRP A 24 -8.272 2.798 1.735 1.00 50.32 H new ATOM 0 HH2 TRP A 24 -9.893 4.625 2.016 1.00 61.54 H new ATOM 355 N ARG A 25 -5.624 0.190 -3.820 1.00 3.14 N ATOM 356 CA ARG A 25 -4.791 -1.019 -3.971 1.00 31.33 C ATOM 357 C ARG A 25 -4.943 -1.903 -2.729 1.00 4.31 C ATOM 358 O ARG A 25 -5.378 -1.438 -1.676 1.00 24.33 O ATOM 359 CB ARG A 25 -3.293 -0.660 -4.175 1.00 62.13 C ATOM 360 CG ARG A 25 -2.963 0.038 -5.511 1.00 54.34 C ATOM 361 CD ARG A 25 -1.449 0.085 -5.789 1.00 44.33 C ATOM 362 NE ARG A 25 -0.858 -1.269 -5.811 1.00 22.53 N ATOM 363 CZ ARG A 25 0.260 -1.640 -6.451 1.00 63.42 C ATOM 364 NH1 ARG A 25 0.988 -0.780 -7.159 1.00 34.22 N ATOM 365 NH2 ARG A 25 0.638 -2.899 -6.381 1.00 71.54 N ATOM 0 H ARG A 25 -5.159 0.949 -3.322 1.00 3.14 H new ATOM 0 HA ARG A 25 -5.131 -1.555 -4.857 1.00 31.33 H new ATOM 0 HB2 ARG A 25 -2.976 -0.013 -3.357 1.00 62.13 H new ATOM 0 HB3 ARG A 25 -2.704 -1.574 -4.105 1.00 62.13 H new ATOM 0 HG2 ARG A 25 -3.463 -0.486 -6.325 1.00 54.34 H new ATOM 0 HG3 ARG A 25 -3.359 1.054 -5.495 1.00 54.34 H new ATOM 0 HD2 ARG A 25 -1.269 0.577 -6.745 1.00 44.33 H new ATOM 0 HD3 ARG A 25 -0.956 0.685 -5.024 1.00 44.33 H new ATOM 0 HE ARG A 25 -1.349 -1.993 -5.287 1.00 22.53 H new ATOM 0 HH11 ARG A 25 0.701 0.196 -7.227 1.00 34.22 H new ATOM 0 HH12 ARG A 25 1.834 -1.097 -7.633 1.00 34.22 H new ATOM 0 HH21 ARG A 25 0.084 -3.569 -5.848 1.00 71.54 H new ATOM 0 HH22 ARG A 25 1.485 -3.204 -6.860 1.00 71.54 H new ATOM 379 N ARG A 26 -4.611 -3.192 -2.870 1.00 72.21 N ATOM 380 CA ARG A 26 -4.486 -4.125 -1.734 1.00 31.24 C ATOM 381 C ARG A 26 -3.004 -4.426 -1.587 1.00 63.44 C ATOM 382 O ARG A 26 -2.387 -4.939 -2.527 1.00 52.05 O ATOM 383 CB ARG A 26 -5.303 -5.443 -1.950 1.00 40.24 C ATOM 384 CG ARG A 26 -6.841 -5.296 -1.919 1.00 34.34 C ATOM 385 CD ARG A 26 -7.396 -4.498 -3.102 1.00 51.23 C ATOM 386 NE ARG A 26 -6.909 -5.029 -4.393 1.00 14.30 N ATOM 387 CZ ARG A 26 -6.967 -4.394 -5.580 1.00 33.00 C ATOM 388 NH1 ARG A 26 -7.509 -3.180 -5.688 1.00 33.31 N ATOM 389 NH2 ARG A 26 -6.450 -4.980 -6.657 1.00 52.12 N ATOM 0 H ARG A 26 -4.420 -3.622 -3.775 1.00 72.21 H new ATOM 0 HA ARG A 26 -4.896 -3.672 -0.832 1.00 31.24 H new ATOM 0 HB2 ARG A 26 -5.018 -5.871 -2.911 1.00 40.24 H new ATOM 0 HB3 ARG A 26 -5.010 -6.159 -1.182 1.00 40.24 H new ATOM 0 HG2 ARG A 26 -7.294 -6.287 -1.914 1.00 34.34 H new ATOM 0 HG3 ARG A 26 -7.134 -4.807 -0.990 1.00 34.34 H new ATOM 0 HD2 ARG A 26 -8.485 -4.528 -3.083 1.00 51.23 H new ATOM 0 HD3 ARG A 26 -7.105 -3.452 -3.005 1.00 51.23 H new ATOM 0 HE ARG A 26 -6.492 -5.960 -4.384 1.00 14.30 H new ATOM 0 HH11 ARG A 26 -7.889 -2.716 -4.863 1.00 33.31 H new ATOM 0 HH12 ARG A 26 -7.543 -2.716 -6.596 1.00 33.31 H new ATOM 0 HH21 ARG A 26 -6.016 -5.900 -6.578 1.00 52.12 H new ATOM 0 HH22 ARG A 26 -6.488 -4.509 -7.561 1.00 52.12 H new ATOM 403 N ASN A 27 -2.430 -4.096 -0.424 1.00 73.31 N ATOM 404 CA ASN A 27 -0.984 -4.259 -0.177 1.00 31.42 C ATOM 405 C ASN A 27 -0.603 -5.764 -0.045 1.00 41.21 C ATOM 406 O ASN A 27 -1.422 -6.641 -0.362 1.00 12.14 O ATOM 407 CB ASN A 27 -0.550 -3.403 1.062 1.00 33.13 C ATOM 408 CG ASN A 27 -0.944 -3.980 2.423 1.00 42.54 C ATOM 409 OD1 ASN A 27 -0.217 -4.784 3.009 1.00 43.41 O ATOM 410 ND2 ASN A 27 -2.079 -3.573 2.941 1.00 72.01 N ATOM 0 H ASN A 27 -2.945 -3.712 0.368 1.00 73.31 H new ATOM 0 HA ASN A 27 -0.428 -3.884 -1.036 1.00 31.42 H new ATOM 0 HB2 ASN A 27 0.533 -3.280 1.037 1.00 33.13 H new ATOM 0 HB3 ASN A 27 -0.986 -2.409 0.967 1.00 33.13 H new ATOM 0 HD21 ASN A 27 -2.379 -3.923 3.851 1.00 72.01 H new ATOM 0 HD22 ASN A 27 -2.661 -2.907 2.434 1.00 72.01 H new ATOM 417 N ALA A 28 0.634 -6.050 0.402 1.00 65.41 N ATOM 418 CA ALA A 28 1.190 -7.418 0.508 1.00 55.45 C ATOM 419 C ALA A 28 0.309 -8.348 1.371 1.00 72.10 C ATOM 420 O ALA A 28 0.141 -9.530 1.055 1.00 53.15 O ATOM 421 CB ALA A 28 2.623 -7.345 1.063 1.00 34.34 C ATOM 0 H ALA A 28 1.288 -5.328 0.705 1.00 65.41 H new ATOM 0 HA ALA A 28 1.207 -7.853 -0.491 1.00 55.45 H new ATOM 0 HB1 ALA A 28 3.034 -8.351 1.142 1.00 34.34 H new ATOM 0 HB2 ALA A 28 3.243 -6.751 0.392 1.00 34.34 H new ATOM 0 HB3 ALA A 28 2.608 -6.881 2.049 1.00 34.34 H new ATOM 427 N GLU A 29 -0.261 -7.779 2.444 1.00 1.13 N ATOM 428 CA GLU A 29 -1.168 -8.488 3.373 1.00 64.42 C ATOM 429 C GLU A 29 -2.573 -8.661 2.752 1.00 53.02 C ATOM 430 O GLU A 29 -3.308 -9.593 3.106 1.00 22.21 O ATOM 431 CB GLU A 29 -1.256 -7.690 4.695 1.00 22.25 C ATOM 432 CG GLU A 29 0.106 -7.437 5.372 1.00 43.45 C ATOM 433 CD GLU A 29 -0.016 -6.707 6.716 1.00 14.04 C ATOM 434 OE1 GLU A 29 -0.206 -7.386 7.754 1.00 3.53 O ATOM 435 OE2 GLU A 29 0.050 -5.456 6.740 1.00 54.43 O ATOM 0 H GLU A 29 -0.106 -6.803 2.698 1.00 1.13 H new ATOM 0 HA GLU A 29 -0.770 -9.484 3.570 1.00 64.42 H new ATOM 0 HB2 GLU A 29 -1.734 -6.731 4.496 1.00 22.25 H new ATOM 0 HB3 GLU A 29 -1.900 -8.229 5.390 1.00 22.25 H new ATOM 0 HG2 GLU A 29 0.610 -8.391 5.528 1.00 43.45 H new ATOM 0 HG3 GLU A 29 0.734 -6.850 4.702 1.00 43.45 H new ATOM 442 N GLY A 30 -2.923 -7.761 1.814 1.00 73.12 N ATOM 443 CA GLY A 30 -4.229 -7.778 1.137 1.00 35.25 C ATOM 444 C GLY A 30 -5.196 -6.747 1.711 1.00 65.40 C ATOM 445 O GLY A 30 -6.395 -6.766 1.400 1.00 50.13 O ATOM 0 H GLY A 30 -2.310 -7.006 1.507 1.00 73.12 H new ATOM 0 HA2 GLY A 30 -4.086 -7.586 0.074 1.00 35.25 H new ATOM 0 HA3 GLY A 30 -4.668 -8.772 1.225 1.00 35.25 H new ATOM 449 N GLU A 31 -4.661 -5.831 2.545 1.00 43.34 N ATOM 450 CA GLU A 31 -5.449 -4.775 3.211 1.00 34.21 C ATOM 451 C GLU A 31 -5.695 -3.593 2.242 1.00 63.23 C ATOM 452 O GLU A 31 -4.785 -3.229 1.477 1.00 21.30 O ATOM 453 CB GLU A 31 -4.723 -4.285 4.495 1.00 55.41 C ATOM 454 CG GLU A 31 -4.356 -5.392 5.498 1.00 71.32 C ATOM 455 CD GLU A 31 -5.580 -6.086 6.113 1.00 42.23 C ATOM 456 OE1 GLU A 31 -6.179 -5.524 7.058 1.00 21.44 O ATOM 457 OE2 GLU A 31 -5.959 -7.192 5.653 1.00 23.44 O ATOM 0 H GLU A 31 -3.668 -5.804 2.775 1.00 43.34 H new ATOM 0 HA GLU A 31 -6.414 -5.192 3.499 1.00 34.21 H new ATOM 0 HB2 GLU A 31 -3.811 -3.764 4.202 1.00 55.41 H new ATOM 0 HB3 GLU A 31 -5.359 -3.556 4.998 1.00 55.41 H new ATOM 0 HG2 GLU A 31 -3.739 -6.137 4.996 1.00 71.32 H new ATOM 0 HG3 GLU A 31 -3.751 -4.963 6.297 1.00 71.32 H new ATOM 464 N PRO A 32 -6.920 -2.967 2.273 1.00 34.33 N ATOM 465 CA PRO A 32 -7.305 -1.893 1.328 1.00 44.01 C ATOM 466 C PRO A 32 -6.591 -0.563 1.660 1.00 61.43 C ATOM 467 O PRO A 32 -6.991 0.155 2.588 1.00 21.21 O ATOM 468 CB PRO A 32 -8.858 -1.784 1.491 1.00 61.21 C ATOM 469 CG PRO A 32 -9.252 -2.892 2.444 1.00 10.21 C ATOM 470 CD PRO A 32 -8.013 -3.230 3.239 1.00 12.50 C ATOM 0 HA PRO A 32 -7.015 -2.113 0.301 1.00 44.01 H new ATOM 0 HB2 PRO A 32 -9.142 -0.809 1.886 1.00 61.21 H new ATOM 0 HB3 PRO A 32 -9.361 -1.897 0.531 1.00 61.21 H new ATOM 0 HG2 PRO A 32 -10.060 -2.570 3.101 1.00 10.21 H new ATOM 0 HG3 PRO A 32 -9.613 -3.764 1.898 1.00 10.21 H new ATOM 0 HD2 PRO A 32 -7.923 -2.609 4.130 1.00 12.50 H new ATOM 0 HD3 PRO A 32 -8.017 -4.268 3.572 1.00 12.50 H new ATOM 478 N VAL A 33 -5.491 -0.293 0.945 1.00 72.33 N ATOM 479 CA VAL A 33 -4.718 0.952 1.072 1.00 13.24 C ATOM 480 C VAL A 33 -4.996 1.885 -0.120 1.00 41.32 C ATOM 481 O VAL A 33 -5.383 1.437 -1.198 1.00 31.01 O ATOM 482 CB VAL A 33 -3.172 0.661 1.201 1.00 12.32 C ATOM 483 CG1 VAL A 33 -2.867 -0.148 2.490 1.00 65.53 C ATOM 484 CG2 VAL A 33 -2.597 -0.048 -0.063 1.00 3.44 C ATOM 0 H VAL A 33 -5.108 -0.939 0.255 1.00 72.33 H new ATOM 0 HA VAL A 33 -5.039 1.450 1.987 1.00 13.24 H new ATOM 0 HB VAL A 33 -2.668 1.624 1.276 1.00 12.32 H new ATOM 0 HG11 VAL A 33 -1.795 -0.336 2.556 1.00 65.53 H new ATOM 0 HG12 VAL A 33 -3.190 0.421 3.362 1.00 65.53 H new ATOM 0 HG13 VAL A 33 -3.401 -1.098 2.458 1.00 65.53 H new ATOM 0 HG21 VAL A 33 -1.531 -0.227 0.074 1.00 3.44 H new ATOM 0 HG22 VAL A 33 -3.108 -0.999 -0.211 1.00 3.44 H new ATOM 0 HG23 VAL A 33 -2.750 0.586 -0.937 1.00 3.44 H new ATOM 494 N CYS A 34 -4.804 3.194 0.106 1.00 23.43 N ATOM 495 CA CYS A 34 -4.950 4.231 -0.936 1.00 74.24 C ATOM 496 C CYS A 34 -3.773 4.207 -1.933 1.00 72.50 C ATOM 497 O CYS A 34 -2.771 3.519 -1.694 1.00 31.40 O ATOM 498 CB CYS A 34 -5.057 5.615 -0.260 1.00 45.10 C ATOM 499 SG CYS A 34 -3.625 6.060 0.779 1.00 13.11 S ATOM 0 H CYS A 34 -4.542 3.568 1.018 1.00 23.43 H new ATOM 0 HA CYS A 34 -5.857 4.026 -1.505 1.00 74.24 H new ATOM 0 HB2 CYS A 34 -5.180 6.374 -1.032 1.00 45.10 H new ATOM 0 HB3 CYS A 34 -5.957 5.637 0.355 1.00 45.10 H new ATOM 0 HG CYS A 34 -4.041 6.629 1.871 1.00 13.11 H new ATOM 504 N ASN A 35 -3.907 4.987 -3.027 1.00 33.10 N ATOM 505 CA ASN A 35 -2.874 5.109 -4.089 1.00 4.21 C ATOM 506 C ASN A 35 -1.517 5.569 -3.507 1.00 23.23 C ATOM 507 O ASN A 35 -0.485 4.953 -3.775 1.00 34.25 O ATOM 508 CB ASN A 35 -3.357 6.075 -5.225 1.00 12.31 C ATOM 509 CG ASN A 35 -3.638 7.508 -4.755 1.00 2.43 C ATOM 510 OD1 ASN A 35 -4.102 7.735 -3.632 1.00 61.34 O ATOM 511 ND2 ASN A 35 -3.334 8.481 -5.588 1.00 11.54 N ATOM 0 H ASN A 35 -4.737 5.554 -3.203 1.00 33.10 H new ATOM 0 HA ASN A 35 -2.725 4.121 -4.524 1.00 4.21 H new ATOM 0 HB2 ASN A 35 -2.600 6.104 -6.009 1.00 12.31 H new ATOM 0 HB3 ASN A 35 -4.263 5.667 -5.672 1.00 12.31 H new ATOM 0 HD21 ASN A 35 -3.480 9.452 -5.313 1.00 11.54 H new ATOM 0 HD22 ASN A 35 -2.952 8.264 -6.509 1.00 11.54 H new ATOM 518 N ALA A 36 -1.546 6.602 -2.643 1.00 22.43 N ATOM 519 CA ALA A 36 -0.330 7.201 -2.040 1.00 24.44 C ATOM 520 C ALA A 36 0.463 6.198 -1.168 1.00 70.24 C ATOM 521 O ALA A 36 1.693 6.282 -1.067 1.00 14.21 O ATOM 522 CB ALA A 36 -0.722 8.437 -1.227 1.00 73.43 C ATOM 0 H ALA A 36 -2.412 7.048 -2.340 1.00 22.43 H new ATOM 0 HA ALA A 36 0.336 7.490 -2.853 1.00 24.44 H new ATOM 0 HB1 ALA A 36 0.170 8.879 -0.783 1.00 73.43 H new ATOM 0 HB2 ALA A 36 -1.201 9.166 -1.881 1.00 73.43 H new ATOM 0 HB3 ALA A 36 -1.415 8.148 -0.437 1.00 73.43 H new ATOM 528 N CYS A 37 -0.267 5.257 -0.552 1.00 53.05 N ATOM 529 CA CYS A 37 0.302 4.196 0.298 1.00 55.13 C ATOM 530 C CYS A 37 0.756 2.992 -0.573 1.00 50.44 C ATOM 531 O CYS A 37 1.771 2.341 -0.280 1.00 71.10 O ATOM 532 CB CYS A 37 -0.786 3.770 1.310 1.00 20.31 C ATOM 533 SG CYS A 37 -1.371 5.107 2.423 1.00 21.12 S ATOM 0 H CYS A 37 -1.283 5.209 -0.630 1.00 53.05 H new ATOM 0 HA CYS A 37 1.181 4.560 0.830 1.00 55.13 H new ATOM 0 HB2 CYS A 37 -1.640 3.376 0.759 1.00 20.31 H new ATOM 0 HB3 CYS A 37 -0.396 2.955 1.919 1.00 20.31 H new ATOM 0 HG CYS A 37 -2.286 5.805 1.819 1.00 21.12 H new ATOM 538 N GLY A 38 0.005 2.739 -1.665 1.00 1.31 N ATOM 539 CA GLY A 38 0.243 1.582 -2.546 1.00 71.23 C ATOM 540 C GLY A 38 1.464 1.749 -3.442 1.00 44.44 C ATOM 541 O GLY A 38 2.124 0.763 -3.777 1.00 11.53 O ATOM 0 H GLY A 38 -0.776 3.326 -1.957 1.00 1.31 H new ATOM 0 HA2 GLY A 38 0.369 0.688 -1.935 1.00 71.23 H new ATOM 0 HA3 GLY A 38 -0.637 1.421 -3.169 1.00 71.23 H new ATOM 545 N LEU A 39 1.762 3.010 -3.817 1.00 62.11 N ATOM 546 CA LEU A 39 2.950 3.367 -4.624 1.00 0.11 C ATOM 547 C LEU A 39 4.244 3.207 -3.804 1.00 11.12 C ATOM 548 O LEU A 39 5.308 2.899 -4.355 1.00 13.30 O ATOM 549 CB LEU A 39 2.832 4.823 -5.155 1.00 11.44 C ATOM 550 CG LEU A 39 1.661 5.115 -6.152 1.00 50.11 C ATOM 551 CD1 LEU A 39 1.634 6.615 -6.567 1.00 62.33 C ATOM 552 CD2 LEU A 39 1.740 4.186 -7.388 1.00 43.44 C ATOM 0 H LEU A 39 1.184 3.813 -3.568 1.00 62.11 H new ATOM 0 HA LEU A 39 2.994 2.685 -5.473 1.00 0.11 H new ATOM 0 HB2 LEU A 39 2.725 5.490 -4.299 1.00 11.44 H new ATOM 0 HB3 LEU A 39 3.770 5.083 -5.646 1.00 11.44 H new ATOM 0 HG LEU A 39 0.723 4.903 -5.639 1.00 50.11 H new ATOM 0 HD11 LEU A 39 0.810 6.786 -7.260 1.00 62.33 H new ATOM 0 HD12 LEU A 39 1.498 7.235 -5.681 1.00 62.33 H new ATOM 0 HD13 LEU A 39 2.575 6.875 -7.051 1.00 62.33 H new ATOM 0 HD21 LEU A 39 0.915 4.410 -8.065 1.00 43.44 H new ATOM 0 HD22 LEU A 39 2.686 4.347 -7.904 1.00 43.44 H new ATOM 0 HD23 LEU A 39 1.674 3.147 -7.067 1.00 43.44 H new ATOM 564 N TYR A 40 4.128 3.396 -2.480 1.00 11.31 N ATOM 565 CA TYR A 40 5.258 3.252 -1.545 1.00 70.34 C ATOM 566 C TYR A 40 5.643 1.775 -1.417 1.00 1.44 C ATOM 567 O TYR A 40 6.827 1.444 -1.395 1.00 3.01 O ATOM 568 CB TYR A 40 4.897 3.844 -0.165 1.00 73.44 C ATOM 569 CG TYR A 40 6.088 4.023 0.794 1.00 42.33 C ATOM 570 CD1 TYR A 40 6.475 3.019 1.686 1.00 21.13 C ATOM 571 CD2 TYR A 40 6.791 5.232 0.846 1.00 1.44 C ATOM 572 CE1 TYR A 40 7.507 3.210 2.583 1.00 33.23 C ATOM 573 CE2 TYR A 40 7.828 5.419 1.733 1.00 71.13 C ATOM 574 CZ TYR A 40 8.178 4.410 2.603 1.00 71.54 C ATOM 575 OH TYR A 40 9.193 4.611 3.502 1.00 33.33 O ATOM 0 H TYR A 40 3.251 3.652 -2.027 1.00 11.31 H new ATOM 0 HA TYR A 40 6.113 3.804 -1.936 1.00 70.34 H new ATOM 0 HB2 TYR A 40 4.421 4.813 -0.315 1.00 73.44 H new ATOM 0 HB3 TYR A 40 4.160 3.197 0.311 1.00 73.44 H new ATOM 0 HD1 TYR A 40 5.955 2.072 1.673 1.00 21.13 H new ATOM 0 HD2 TYR A 40 6.515 6.034 0.178 1.00 1.44 H new ATOM 0 HE1 TYR A 40 7.786 2.421 3.266 1.00 33.23 H new ATOM 0 HE2 TYR A 40 8.366 6.355 1.746 1.00 71.13 H new ATOM 0 HH TYR A 40 9.562 5.511 3.383 1.00 33.33 H new ATOM 585 N MET A 41 4.629 0.890 -1.336 1.00 34.13 N ATOM 586 CA MET A 41 4.861 -0.570 -1.315 1.00 15.40 C ATOM 587 C MET A 41 5.331 -1.072 -2.697 1.00 1.21 C ATOM 588 O MET A 41 6.112 -2.030 -2.781 1.00 43.04 O ATOM 589 CB MET A 41 3.600 -1.349 -0.847 1.00 3.31 C ATOM 590 CG MET A 41 3.727 -2.881 -0.986 1.00 63.51 C ATOM 591 SD MET A 41 2.503 -3.795 -0.052 1.00 24.14 S ATOM 592 CE MET A 41 3.076 -3.557 1.633 1.00 61.34 C ATOM 0 H MET A 41 3.646 1.158 -1.284 1.00 34.13 H new ATOM 0 HA MET A 41 5.652 -0.762 -0.590 1.00 15.40 H new ATOM 0 HB2 MET A 41 3.399 -1.104 0.196 1.00 3.31 H new ATOM 0 HB3 MET A 41 2.740 -1.011 -1.425 1.00 3.31 H new ATOM 0 HG2 MET A 41 3.642 -3.149 -2.039 1.00 63.51 H new ATOM 0 HG3 MET A 41 4.721 -3.185 -0.659 1.00 63.51 H new ATOM 0 HE1 MET A 41 3.179 -4.525 2.123 1.00 61.34 H new ATOM 0 HE2 MET A 41 4.042 -3.052 1.621 1.00 61.34 H new ATOM 0 HE3 MET A 41 2.356 -2.949 2.180 1.00 61.34 H new ATOM 602 N LYS A 42 4.861 -0.413 -3.773 1.00 41.14 N ATOM 603 CA LYS A 42 5.298 -0.714 -5.153 1.00 31.31 C ATOM 604 C LYS A 42 6.829 -0.516 -5.247 1.00 5.20 C ATOM 605 O LYS A 42 7.550 -1.361 -5.780 1.00 72.13 O ATOM 606 CB LYS A 42 4.526 0.209 -6.168 1.00 2.51 C ATOM 607 CG LYS A 42 4.613 -0.156 -7.682 1.00 22.32 C ATOM 608 CD LYS A 42 5.971 0.174 -8.344 1.00 60.32 C ATOM 609 CE LYS A 42 5.962 -0.075 -9.859 1.00 4.13 C ATOM 610 NZ LYS A 42 5.035 0.851 -10.562 1.00 53.14 N ATOM 0 H LYS A 42 4.173 0.338 -3.713 1.00 41.14 H new ATOM 0 HA LYS A 42 5.068 -1.748 -5.410 1.00 31.31 H new ATOM 0 HB2 LYS A 42 3.474 0.216 -5.883 1.00 2.51 H new ATOM 0 HB3 LYS A 42 4.896 1.227 -6.045 1.00 2.51 H new ATOM 0 HG2 LYS A 42 4.416 -1.222 -7.798 1.00 22.32 H new ATOM 0 HG3 LYS A 42 3.824 0.374 -8.216 1.00 22.32 H new ATOM 0 HD2 LYS A 42 6.221 1.217 -8.152 1.00 60.32 H new ATOM 0 HD3 LYS A 42 6.752 -0.431 -7.884 1.00 60.32 H new ATOM 0 HE2 LYS A 42 6.970 0.049 -10.254 1.00 4.13 H new ATOM 0 HE3 LYS A 42 5.667 -1.105 -10.057 1.00 4.13 H new ATOM 0 HZ1 LYS A 42 5.202 0.797 -11.587 1.00 53.14 H new ATOM 0 HZ2 LYS A 42 4.052 0.581 -10.356 1.00 53.14 H new ATOM 0 HZ3 LYS A 42 5.202 1.824 -10.235 1.00 53.14 H new ATOM 624 N LEU A 43 7.301 0.599 -4.676 1.00 24.12 N ATOM 625 CA LEU A 43 8.698 1.044 -4.791 1.00 74.52 C ATOM 626 C LEU A 43 9.627 0.436 -3.711 1.00 54.13 C ATOM 627 O LEU A 43 10.816 0.211 -3.980 1.00 64.20 O ATOM 628 CB LEU A 43 8.710 2.602 -4.756 1.00 21.11 C ATOM 629 CG LEU A 43 8.158 3.299 -6.047 1.00 61.33 C ATOM 630 CD1 LEU A 43 7.935 4.817 -5.825 1.00 71.24 C ATOM 631 CD2 LEU A 43 9.093 3.036 -7.259 1.00 11.04 C ATOM 0 H LEU A 43 6.721 1.224 -4.116 1.00 24.12 H new ATOM 0 HA LEU A 43 9.104 0.683 -5.736 1.00 74.52 H new ATOM 0 HB2 LEU A 43 8.121 2.936 -3.901 1.00 21.11 H new ATOM 0 HB3 LEU A 43 9.733 2.939 -4.589 1.00 21.11 H new ATOM 0 HG LEU A 43 7.185 2.861 -6.271 1.00 61.33 H new ATOM 0 HD11 LEU A 43 7.552 5.266 -6.741 1.00 71.24 H new ATOM 0 HD12 LEU A 43 7.215 4.965 -5.020 1.00 71.24 H new ATOM 0 HD13 LEU A 43 8.881 5.288 -5.558 1.00 71.24 H new ATOM 0 HD21 LEU A 43 8.690 3.529 -8.143 1.00 11.04 H new ATOM 0 HD22 LEU A 43 10.086 3.430 -7.045 1.00 11.04 H new ATOM 0 HD23 LEU A 43 9.160 1.963 -7.441 1.00 11.04 H new ATOM 643 N HIS A 44 9.098 0.169 -2.501 1.00 4.33 N ATOM 644 CA HIS A 44 9.937 -0.179 -1.312 1.00 64.11 C ATOM 645 C HIS A 44 9.564 -1.535 -0.692 1.00 35.52 C ATOM 646 O HIS A 44 10.280 -2.027 0.183 1.00 55.12 O ATOM 647 CB HIS A 44 9.845 0.958 -0.253 1.00 60.33 C ATOM 648 CG HIS A 44 10.159 2.330 -0.816 1.00 24.41 C ATOM 649 ND1 HIS A 44 11.406 2.679 -1.295 1.00 73.10 N ATOM 650 CD2 HIS A 44 9.354 3.393 -1.093 1.00 44.20 C ATOM 651 CE1 HIS A 44 11.355 3.892 -1.820 1.00 3.31 C ATOM 652 NE2 HIS A 44 10.127 4.343 -1.715 1.00 11.14 N ATOM 0 H HIS A 44 8.096 0.185 -2.310 1.00 4.33 H new ATOM 0 HA HIS A 44 10.966 -0.275 -1.657 1.00 64.11 H new ATOM 0 HB2 HIS A 44 8.841 0.969 0.172 1.00 60.33 H new ATOM 0 HB3 HIS A 44 10.534 0.741 0.563 1.00 60.33 H new ATOM 0 HD2 HIS A 44 8.301 3.474 -0.865 1.00 44.20 H new ATOM 0 HE1 HIS A 44 12.185 4.423 -2.261 1.00 3.31 H new ATOM 0 HE2 HIS A 44 9.800 5.252 -2.042 1.00 11.14 H new ATOM 661 N GLY A 45 8.435 -2.132 -1.117 1.00 60.00 N ATOM 662 CA GLY A 45 8.000 -3.453 -0.617 1.00 30.33 C ATOM 663 C GLY A 45 7.179 -3.360 0.668 1.00 24.32 C ATOM 664 O GLY A 45 6.246 -4.144 0.873 1.00 42.21 O ATOM 0 H GLY A 45 7.806 -1.721 -1.806 1.00 60.00 H new ATOM 0 HA2 GLY A 45 7.408 -3.950 -1.385 1.00 30.33 H new ATOM 0 HA3 GLY A 45 8.877 -4.075 -0.438 1.00 30.33 H new ATOM 668 N VAL A 46 7.536 -2.408 1.544 1.00 55.23 N ATOM 669 CA VAL A 46 6.839 -2.160 2.822 1.00 73.25 C ATOM 670 C VAL A 46 5.839 -0.986 2.666 1.00 73.54 C ATOM 671 O VAL A 46 6.006 -0.159 1.759 1.00 14.35 O ATOM 672 CB VAL A 46 7.879 -1.856 3.969 1.00 70.31 C ATOM 673 CG1 VAL A 46 8.801 -3.081 4.219 1.00 61.32 C ATOM 674 CG2 VAL A 46 8.707 -0.581 3.665 1.00 31.35 C ATOM 0 H VAL A 46 8.325 -1.781 1.386 1.00 55.23 H new ATOM 0 HA VAL A 46 6.282 -3.056 3.096 1.00 73.25 H new ATOM 0 HB VAL A 46 7.317 -1.665 4.883 1.00 70.31 H new ATOM 0 HG11 VAL A 46 9.509 -2.847 5.014 1.00 61.32 H new ATOM 0 HG12 VAL A 46 8.195 -3.938 4.513 1.00 61.32 H new ATOM 0 HG13 VAL A 46 9.346 -3.318 3.306 1.00 61.32 H new ATOM 0 HG21 VAL A 46 9.412 -0.403 4.477 1.00 31.35 H new ATOM 0 HG22 VAL A 46 9.254 -0.716 2.732 1.00 31.35 H new ATOM 0 HG23 VAL A 46 8.037 0.274 3.572 1.00 31.35 H new ATOM 684 N PRO A 47 4.763 -0.898 3.527 1.00 4.45 N ATOM 685 CA PRO A 47 3.816 0.248 3.501 1.00 62.34 C ATOM 686 C PRO A 47 4.408 1.498 4.204 1.00 5.03 C ATOM 687 O PRO A 47 5.470 1.411 4.840 1.00 41.20 O ATOM 688 CB PRO A 47 2.588 -0.316 4.252 1.00 10.44 C ATOM 689 CG PRO A 47 3.154 -1.289 5.242 1.00 55.13 C ATOM 690 CD PRO A 47 4.380 -1.893 4.582 1.00 42.50 C ATOM 0 HA PRO A 47 3.580 0.595 2.495 1.00 62.34 H new ATOM 0 HB2 PRO A 47 2.032 0.477 4.752 1.00 10.44 H new ATOM 0 HB3 PRO A 47 1.897 -0.807 3.567 1.00 10.44 H new ATOM 0 HG2 PRO A 47 3.419 -0.788 6.173 1.00 55.13 H new ATOM 0 HG3 PRO A 47 2.425 -2.060 5.491 1.00 55.13 H new ATOM 0 HD2 PRO A 47 5.186 -2.041 5.301 1.00 42.50 H new ATOM 0 HD3 PRO A 47 4.158 -2.868 4.147 1.00 42.50 H new ATOM 698 N ARG A 48 3.717 2.648 4.078 1.00 55.31 N ATOM 699 CA ARG A 48 4.158 3.925 4.685 1.00 54.43 C ATOM 700 C ARG A 48 4.117 3.854 6.232 1.00 72.34 C ATOM 701 O ARG A 48 3.050 3.662 6.811 1.00 20.43 O ATOM 702 CB ARG A 48 3.320 5.121 4.150 1.00 42.13 C ATOM 703 CG ARG A 48 3.703 5.544 2.739 1.00 11.02 C ATOM 704 CD ARG A 48 3.075 6.862 2.279 1.00 12.10 C ATOM 705 NE ARG A 48 1.623 6.944 2.520 1.00 22.02 N ATOM 706 CZ ARG A 48 0.923 8.096 2.557 1.00 63.41 C ATOM 707 NH1 ARG A 48 1.525 9.273 2.355 1.00 21.31 N ATOM 708 NH2 ARG A 48 -0.369 8.065 2.839 1.00 14.24 N ATOM 0 H ARG A 48 2.843 2.721 3.557 1.00 55.31 H new ATOM 0 HA ARG A 48 5.194 4.092 4.391 1.00 54.43 H new ATOM 0 HB2 ARG A 48 2.264 4.851 4.167 1.00 42.13 H new ATOM 0 HB3 ARG A 48 3.443 5.970 4.822 1.00 42.13 H new ATOM 0 HG2 ARG A 48 4.788 5.634 2.682 1.00 11.02 H new ATOM 0 HG3 ARG A 48 3.411 4.756 2.045 1.00 11.02 H new ATOM 0 HD2 ARG A 48 3.567 7.687 2.794 1.00 12.10 H new ATOM 0 HD3 ARG A 48 3.265 6.992 1.214 1.00 12.10 H new ATOM 0 HE ARG A 48 1.115 6.072 2.668 1.00 22.02 H new ATOM 0 HH11 ARG A 48 2.527 9.308 2.170 1.00 21.31 H new ATOM 0 HH12 ARG A 48 0.982 10.136 2.386 1.00 21.31 H new ATOM 0 HH21 ARG A 48 -0.829 7.174 3.027 1.00 14.24 H new ATOM 0 HH22 ARG A 48 -0.905 8.932 2.869 1.00 14.24 H new ATOM 722 N PRO A 49 5.295 3.977 6.909 1.00 65.54 N ATOM 723 CA PRO A 49 5.375 4.008 8.378 1.00 33.44 C ATOM 724 C PRO A 49 5.085 5.435 8.910 1.00 52.15 C ATOM 725 O PRO A 49 5.902 6.351 8.747 1.00 65.22 O ATOM 726 CB PRO A 49 6.826 3.534 8.643 1.00 23.21 C ATOM 727 CG PRO A 49 7.622 3.955 7.435 1.00 4.22 C ATOM 728 CD PRO A 49 6.638 4.111 6.284 1.00 35.34 C ATOM 0 HA PRO A 49 4.642 3.383 8.888 1.00 33.44 H new ATOM 0 HB2 PRO A 49 7.225 3.986 9.551 1.00 23.21 H new ATOM 0 HB3 PRO A 49 6.866 2.453 8.780 1.00 23.21 H new ATOM 0 HG2 PRO A 49 8.144 4.893 7.625 1.00 4.22 H new ATOM 0 HG3 PRO A 49 8.381 3.210 7.195 1.00 4.22 H new ATOM 0 HD2 PRO A 49 6.752 5.079 5.795 1.00 35.34 H new ATOM 0 HD3 PRO A 49 6.797 3.348 5.522 1.00 35.34 H new ATOM 736 N LEU A 50 3.887 5.615 9.488 1.00 64.41 N ATOM 737 CA LEU A 50 3.409 6.922 9.999 1.00 71.43 C ATOM 738 C LEU A 50 4.017 7.258 11.380 1.00 51.44 C ATOM 739 O LEU A 50 4.914 6.562 11.868 1.00 44.35 O ATOM 740 CB LEU A 50 1.851 6.924 10.088 1.00 12.40 C ATOM 741 CG LEU A 50 1.059 6.698 8.760 1.00 32.35 C ATOM 742 CD1 LEU A 50 -0.455 6.934 8.990 1.00 11.42 C ATOM 743 CD2 LEU A 50 1.602 7.578 7.601 1.00 62.50 C ATOM 0 H LEU A 50 3.215 4.859 9.618 1.00 64.41 H new ATOM 0 HA LEU A 50 3.736 7.690 9.298 1.00 71.43 H new ATOM 0 HB2 LEU A 50 1.552 6.150 10.795 1.00 12.40 H new ATOM 0 HB3 LEU A 50 1.538 7.879 10.509 1.00 12.40 H new ATOM 0 HG LEU A 50 1.204 5.661 8.457 1.00 32.35 H new ATOM 0 HD11 LEU A 50 -0.994 6.773 8.057 1.00 11.42 H new ATOM 0 HD12 LEU A 50 -0.821 6.238 9.745 1.00 11.42 H new ATOM 0 HD13 LEU A 50 -0.616 7.957 9.330 1.00 11.42 H new ATOM 0 HD21 LEU A 50 1.022 7.388 6.698 1.00 62.50 H new ATOM 0 HD22 LEU A 50 1.517 8.630 7.873 1.00 62.50 H new ATOM 0 HD23 LEU A 50 2.648 7.334 7.418 1.00 62.50 H new