USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=12 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 21 THR OG1 : rot 56:sc= 1.14 USER MOD Set 1.2: A 35 ASN : amide:sc= 0.462 K(o=1.6,f=-3.4) USER MOD Set 2.1: A 13 CYS SG : rot 144:sc= -4.05! USER MOD Set 2.2: A 16 CYS SG : rot -48:sc= -2.62! USER MOD Set 2.3: A 34 CYS SG : rot -125:sc= -1.57! USER MOD Set 2.4: A 37 CYS SG : rot 83:sc= -4.19! USER MOD Single : A 12 SER OG : rot 180:sc=-0.00793 USER MOD Single : A 15 ASN : amide:sc= -0.0531 K(o=-0.053,f=-7.4!) 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 -10:sc= 1.25 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 27 ASN : amide:sc= -2.71! C(o=-2.7!,f=-3.9!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 MET CE :methyl -177:sc= 0 (180deg=-0.0159) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 151 N LEU A 11 -14.555 2.822 2.028 1.00 61.21 N ATOM 152 CA LEU A 11 -13.343 2.123 2.492 1.00 65.33 C ATOM 153 C LEU A 11 -12.379 3.112 3.182 1.00 63.43 C ATOM 154 O LEU A 11 -12.445 4.330 2.957 1.00 60.40 O ATOM 155 CB LEU A 11 -12.628 1.429 1.299 1.00 54.31 C ATOM 156 CG LEU A 11 -13.428 0.319 0.550 1.00 21.22 C ATOM 157 CD1 LEU A 11 -12.671 -0.163 -0.710 1.00 51.52 C ATOM 158 CD2 LEU A 11 -13.749 -0.858 1.494 1.00 65.31 C ATOM 0 HA LEU A 11 -13.641 1.363 3.214 1.00 65.33 H new ATOM 0 HB2 LEU A 11 -12.352 2.196 0.575 1.00 54.31 H new ATOM 0 HB3 LEU A 11 -11.701 0.990 1.667 1.00 54.31 H new ATOM 0 HG LEU A 11 -14.373 0.751 0.220 1.00 21.22 H new ATOM 0 HD11 LEU A 11 -13.253 -0.936 -1.211 1.00 51.52 H new ATOM 0 HD12 LEU A 11 -12.523 0.677 -1.389 1.00 51.52 H new ATOM 0 HD13 LEU A 11 -11.702 -0.569 -0.419 1.00 51.52 H new ATOM 0 HD21 LEU A 11 -14.307 -1.619 0.949 1.00 65.31 H new ATOM 0 HD22 LEU A 11 -12.820 -1.288 1.869 1.00 65.31 H new ATOM 0 HD23 LEU A 11 -14.347 -0.500 2.332 1.00 65.31 H new ATOM 170 N SER A 12 -11.491 2.572 4.029 1.00 62.00 N ATOM 171 CA SER A 12 -10.416 3.334 4.676 1.00 34.40 C ATOM 172 C SER A 12 -9.065 2.640 4.402 1.00 23.34 C ATOM 173 O SER A 12 -8.973 1.404 4.454 1.00 74.14 O ATOM 174 CB SER A 12 -10.688 3.438 6.198 1.00 30.23 C ATOM 175 OG SER A 12 -11.926 4.090 6.484 1.00 33.50 O ATOM 0 H SER A 12 -11.500 1.585 4.286 1.00 62.00 H new ATOM 0 HA SER A 12 -10.380 4.344 4.268 1.00 34.40 H new ATOM 0 HB2 SER A 12 -10.698 2.438 6.632 1.00 30.23 H new ATOM 0 HB3 SER A 12 -9.874 3.984 6.674 1.00 30.23 H new ATOM 0 HG SER A 12 -12.057 4.132 7.454 1.00 33.50 H new ATOM 181 N CYS A 13 -8.039 3.458 4.090 1.00 13.54 N ATOM 182 CA CYS A 13 -6.665 3.003 3.877 1.00 50.51 C ATOM 183 C CYS A 13 -6.150 2.335 5.154 1.00 33.01 C ATOM 184 O CYS A 13 -5.974 3.000 6.163 1.00 42.13 O ATOM 185 CB CYS A 13 -5.786 4.213 3.494 1.00 54.11 C ATOM 186 SG CYS A 13 -3.998 3.862 3.326 1.00 22.24 S ATOM 0 H CYS A 13 -8.151 4.466 3.979 1.00 13.54 H new ATOM 0 HA CYS A 13 -6.628 2.275 3.067 1.00 50.51 H new ATOM 0 HB2 CYS A 13 -6.149 4.620 2.550 1.00 54.11 H new ATOM 0 HB3 CYS A 13 -5.917 4.989 4.248 1.00 54.11 H new ATOM 0 HG CYS A 13 -3.503 4.582 2.364 1.00 22.24 H new ATOM 191 N ALA A 14 -5.953 1.016 5.101 1.00 42.15 N ATOM 192 CA ALA A 14 -5.463 0.211 6.249 1.00 71.20 C ATOM 193 C ALA A 14 -4.133 0.752 6.832 1.00 73.25 C ATOM 194 O ALA A 14 -3.775 0.458 7.976 1.00 24.34 O ATOM 195 CB ALA A 14 -5.315 -1.261 5.835 1.00 65.13 C ATOM 0 H ALA A 14 -6.126 0.463 4.262 1.00 42.15 H new ATOM 0 HA ALA A 14 -6.207 0.291 7.042 1.00 71.20 H new ATOM 0 HB1 ALA A 14 -4.955 -1.843 6.683 1.00 65.13 H new ATOM 0 HB2 ALA A 14 -6.282 -1.648 5.514 1.00 65.13 H new ATOM 0 HB3 ALA A 14 -4.602 -1.338 5.014 1.00 65.13 H new ATOM 201 N ASN A 15 -3.431 1.535 6.008 1.00 63.55 N ATOM 202 CA ASN A 15 -2.169 2.195 6.361 1.00 13.42 C ATOM 203 C ASN A 15 -2.446 3.530 7.103 1.00 42.02 C ATOM 204 O ASN A 15 -1.949 3.724 8.215 1.00 40.03 O ATOM 205 CB ASN A 15 -1.355 2.450 5.060 1.00 31.00 C ATOM 206 CG ASN A 15 0.146 2.760 5.242 1.00 63.34 C ATOM 207 OD1 ASN A 15 0.949 2.363 4.402 1.00 42.41 O ATOM 208 ND2 ASN A 15 0.555 3.488 6.284 1.00 14.11 N ATOM 0 H ASN A 15 -3.731 1.733 5.053 1.00 63.55 H new ATOM 0 HA ASN A 15 -1.594 1.554 7.029 1.00 13.42 H new ATOM 0 HB2 ASN A 15 -1.448 1.572 4.421 1.00 31.00 H new ATOM 0 HB3 ASN A 15 -1.814 3.283 4.527 1.00 31.00 H new ATOM 0 HD21 ASN A 15 1.543 3.719 6.388 1.00 14.11 H new ATOM 0 HD22 ASN A 15 -0.121 3.813 6.976 1.00 14.11 H new ATOM 215 N CYS A 16 -3.244 4.442 6.477 1.00 34.43 N ATOM 216 CA CYS A 16 -3.378 5.862 6.930 1.00 22.14 C ATOM 217 C CYS A 16 -4.822 6.257 7.312 1.00 14.30 C ATOM 218 O CYS A 16 -5.011 7.116 8.184 1.00 0.24 O ATOM 219 CB CYS A 16 -2.835 6.820 5.833 1.00 23.41 C ATOM 220 SG CYS A 16 -3.574 6.596 4.183 1.00 21.31 S ATOM 0 H CYS A 16 -3.806 4.220 5.655 1.00 34.43 H new ATOM 0 HA CYS A 16 -2.785 5.954 7.840 1.00 22.14 H new ATOM 0 HB2 CYS A 16 -3.003 7.848 6.154 1.00 23.41 H new ATOM 0 HB3 CYS A 16 -1.757 6.683 5.753 1.00 23.41 H new ATOM 0 HG CYS A 16 -3.568 5.334 3.873 1.00 21.31 H new ATOM 225 N GLN A 17 -5.823 5.633 6.648 1.00 2.23 N ATOM 226 CA GLN A 17 -7.285 5.871 6.886 1.00 15.42 C ATOM 227 C GLN A 17 -7.708 7.311 6.505 1.00 51.41 C ATOM 228 O GLN A 17 -8.610 7.900 7.118 1.00 1.03 O ATOM 229 CB GLN A 17 -7.673 5.525 8.353 1.00 53.40 C ATOM 230 CG GLN A 17 -7.401 4.054 8.731 1.00 73.21 C ATOM 231 CD GLN A 17 -7.780 3.687 10.164 1.00 74.21 C ATOM 232 OE1 GLN A 17 -8.893 3.229 10.434 1.00 42.34 O ATOM 233 NE2 GLN A 17 -6.860 3.891 11.094 1.00 40.44 N ATOM 0 H GLN A 17 -5.646 4.940 5.921 1.00 2.23 H new ATOM 0 HA GLN A 17 -7.838 5.200 6.228 1.00 15.42 H new ATOM 0 HB2 GLN A 17 -7.118 6.174 9.030 1.00 53.40 H new ATOM 0 HB3 GLN A 17 -8.731 5.740 8.501 1.00 53.40 H new ATOM 0 HG2 GLN A 17 -7.952 3.409 8.047 1.00 73.21 H new ATOM 0 HG3 GLN A 17 -6.341 3.844 8.584 1.00 73.21 H new ATOM 0 HE21 GLN A 17 -5.949 4.271 10.836 1.00 40.44 H new ATOM 0 HE22 GLN A 17 -7.062 3.668 12.069 1.00 40.44 H new ATOM 242 N THR A 18 -7.053 7.842 5.458 1.00 33.25 N ATOM 243 CA THR A 18 -7.385 9.151 4.866 1.00 31.54 C ATOM 244 C THR A 18 -8.782 9.124 4.185 1.00 60.34 C ATOM 245 O THR A 18 -9.448 10.157 4.103 1.00 61.13 O ATOM 246 CB THR A 18 -6.281 9.600 3.835 1.00 11.10 C ATOM 247 OG1 THR A 18 -6.601 10.886 3.275 1.00 52.01 O ATOM 248 CG2 THR A 18 -6.093 8.588 2.694 1.00 54.34 C ATOM 0 H THR A 18 -6.274 7.373 4.996 1.00 33.25 H new ATOM 0 HA THR A 18 -7.417 9.879 5.677 1.00 31.54 H new ATOM 0 HB THR A 18 -5.346 9.658 4.393 1.00 11.10 H new ATOM 0 HG1 THR A 18 -5.903 11.148 2.639 1.00 52.01 H new ATOM 0 HG21 THR A 18 -5.321 8.947 2.013 1.00 54.34 H new ATOM 0 HG22 THR A 18 -5.793 7.625 3.107 1.00 54.34 H new ATOM 0 HG23 THR A 18 -7.031 8.473 2.151 1.00 54.34 H new ATOM 256 N THR A 19 -9.185 7.911 3.735 1.00 1.23 N ATOM 257 CA THR A 19 -10.438 7.604 2.983 1.00 3.34 C ATOM 258 C THR A 19 -10.468 8.214 1.550 1.00 61.21 C ATOM 259 O THR A 19 -10.830 7.522 0.600 1.00 55.31 O ATOM 260 CB THR A 19 -11.773 7.928 3.760 1.00 33.33 C ATOM 261 OG1 THR A 19 -11.951 9.346 3.960 1.00 73.32 O ATOM 262 CG2 THR A 19 -11.826 7.203 5.127 1.00 55.52 C ATOM 0 H THR A 19 -8.621 7.075 3.891 1.00 1.23 H new ATOM 0 HA THR A 19 -10.403 6.519 2.880 1.00 3.34 H new ATOM 0 HB THR A 19 -12.587 7.562 3.134 1.00 33.33 H new ATOM 0 HG1 THR A 19 -11.126 9.817 3.718 1.00 73.32 H new ATOM 0 HG21 THR A 19 -12.759 7.450 5.634 1.00 55.52 H new ATOM 0 HG22 THR A 19 -11.772 6.126 4.970 1.00 55.52 H new ATOM 0 HG23 THR A 19 -10.984 7.523 5.741 1.00 55.52 H new ATOM 270 N THR A 20 -10.116 9.502 1.407 1.00 14.21 N ATOM 271 CA THR A 20 -9.966 10.165 0.095 1.00 3.21 C ATOM 272 C THR A 20 -8.696 9.652 -0.623 1.00 35.14 C ATOM 273 O THR A 20 -7.584 9.787 -0.089 1.00 44.01 O ATOM 274 CB THR A 20 -9.874 11.713 0.278 1.00 4.12 C ATOM 275 OG1 THR A 20 -11.005 12.181 1.031 1.00 61.31 O ATOM 276 CG2 THR A 20 -9.804 12.469 -1.067 1.00 5.11 C ATOM 0 H THR A 20 -9.926 10.117 2.198 1.00 14.21 H new ATOM 0 HA THR A 20 -10.840 9.928 -0.512 1.00 3.21 H new ATOM 0 HB THR A 20 -8.948 11.917 0.815 1.00 4.12 H new ATOM 0 HG1 THR A 20 -10.943 13.152 1.145 1.00 61.31 H new ATOM 0 HG21 THR A 20 -9.741 13.541 -0.879 1.00 5.11 H new ATOM 0 HG22 THR A 20 -8.923 12.146 -1.621 1.00 5.11 H new ATOM 0 HG23 THR A 20 -10.699 12.255 -1.652 1.00 5.11 H new ATOM 284 N THR A 21 -8.867 9.065 -1.825 1.00 4.31 N ATOM 285 CA THR A 21 -7.744 8.534 -2.623 1.00 1.01 C ATOM 286 C THR A 21 -8.148 8.327 -4.097 1.00 72.21 C ATOM 287 O THR A 21 -9.337 8.163 -4.412 1.00 14.30 O ATOM 288 CB THR A 21 -7.203 7.188 -2.038 1.00 13.02 C ATOM 289 OG1 THR A 21 -6.031 6.783 -2.749 1.00 23.41 O ATOM 290 CG2 THR A 21 -8.240 6.060 -2.105 1.00 24.23 C ATOM 0 H THR A 21 -9.779 8.946 -2.266 1.00 4.31 H new ATOM 0 HA THR A 21 -6.950 9.279 -2.575 1.00 1.01 H new ATOM 0 HB THR A 21 -6.971 7.370 -0.989 1.00 13.02 H new ATOM 0 HG1 THR A 21 -5.366 7.502 -2.720 1.00 23.41 H new ATOM 0 HG21 THR A 21 -7.814 5.148 -1.686 1.00 24.23 H new ATOM 0 HG22 THR A 21 -9.123 6.343 -1.533 1.00 24.23 H new ATOM 0 HG23 THR A 21 -8.521 5.885 -3.144 1.00 24.23 H new ATOM 298 N THR A 22 -7.138 8.331 -4.987 1.00 22.22 N ATOM 299 CA THR A 22 -7.316 8.120 -6.434 1.00 4.05 C ATOM 300 C THR A 22 -7.541 6.624 -6.761 1.00 31.41 C ATOM 301 O THR A 22 -8.298 6.285 -7.681 1.00 61.33 O ATOM 302 CB THR A 22 -6.076 8.670 -7.218 1.00 24.52 C ATOM 303 OG1 THR A 22 -5.850 10.048 -6.861 1.00 35.24 O ATOM 304 CG2 THR A 22 -6.238 8.570 -8.752 1.00 25.11 C ATOM 0 H THR A 22 -6.166 8.482 -4.718 1.00 22.22 H new ATOM 0 HA THR A 22 -8.205 8.667 -6.748 1.00 4.05 H new ATOM 0 HB THR A 22 -5.226 8.049 -6.937 1.00 24.52 H new ATOM 0 HG1 THR A 22 -5.073 10.390 -7.351 1.00 35.24 H new ATOM 0 HG21 THR A 22 -5.347 8.967 -9.239 1.00 25.11 H new ATOM 0 HG22 THR A 22 -6.373 7.526 -9.036 1.00 25.11 H new ATOM 0 HG23 THR A 22 -7.109 9.146 -9.064 1.00 25.11 H new ATOM 312 N LEU A 23 -6.902 5.740 -5.976 1.00 1.32 N ATOM 313 CA LEU A 23 -6.923 4.284 -6.225 1.00 74.21 C ATOM 314 C LEU A 23 -6.778 3.510 -4.905 1.00 34.32 C ATOM 315 O LEU A 23 -5.917 3.838 -4.081 1.00 5.21 O ATOM 316 CB LEU A 23 -5.772 3.895 -7.202 1.00 52.21 C ATOM 317 CG LEU A 23 -5.625 2.374 -7.556 1.00 71.24 C ATOM 318 CD1 LEU A 23 -6.888 1.828 -8.263 1.00 33.10 C ATOM 319 CD2 LEU A 23 -4.349 2.121 -8.396 1.00 20.05 C ATOM 0 H LEU A 23 -6.359 6.010 -5.156 1.00 1.32 H new ATOM 0 HA LEU A 23 -7.879 4.021 -6.677 1.00 74.21 H new ATOM 0 HB2 LEU A 23 -5.914 4.447 -8.131 1.00 52.21 H new ATOM 0 HB3 LEU A 23 -4.831 4.235 -6.770 1.00 52.21 H new ATOM 0 HG LEU A 23 -5.521 1.826 -6.620 1.00 71.24 H new ATOM 0 HD11 LEU A 23 -6.749 0.772 -8.492 1.00 33.10 H new ATOM 0 HD12 LEU A 23 -7.751 1.946 -7.608 1.00 33.10 H new ATOM 0 HD13 LEU A 23 -7.055 2.381 -9.187 1.00 33.10 H new ATOM 0 HD21 LEU A 23 -4.271 1.059 -8.628 1.00 20.05 H new ATOM 0 HD22 LEU A 23 -4.405 2.692 -9.323 1.00 20.05 H new ATOM 0 HD23 LEU A 23 -3.472 2.434 -7.829 1.00 20.05 H new ATOM 331 N TRP A 24 -7.632 2.485 -4.721 1.00 33.31 N ATOM 332 CA TRP A 24 -7.488 1.502 -3.633 1.00 13.40 C ATOM 333 C TRP A 24 -6.618 0.334 -4.111 1.00 41.13 C ATOM 334 O TRP A 24 -7.098 -0.565 -4.819 1.00 3.32 O ATOM 335 CB TRP A 24 -8.872 0.969 -3.153 1.00 45.10 C ATOM 336 CG TRP A 24 -9.744 1.992 -2.478 1.00 34.20 C ATOM 337 CD1 TRP A 24 -10.958 2.461 -2.904 1.00 3.33 C ATOM 338 CD2 TRP A 24 -9.458 2.680 -1.250 1.00 63.44 C ATOM 339 NE1 TRP A 24 -11.446 3.380 -2.013 1.00 10.30 N ATOM 340 CE2 TRP A 24 -10.547 3.532 -0.988 1.00 51.42 C ATOM 341 CE3 TRP A 24 -8.395 2.643 -0.338 1.00 14.34 C ATOM 342 CZ2 TRP A 24 -10.596 4.352 0.137 1.00 52.24 C ATOM 343 CZ3 TRP A 24 -8.445 3.459 0.773 1.00 34.43 C ATOM 344 CH2 TRP A 24 -9.538 4.307 1.002 1.00 45.01 C ATOM 0 H TRP A 24 -8.439 2.316 -5.322 1.00 33.31 H new ATOM 0 HA TRP A 24 -7.012 1.999 -2.788 1.00 13.40 H new ATOM 0 HB2 TRP A 24 -9.408 0.566 -4.012 1.00 45.10 H new ATOM 0 HB3 TRP A 24 -8.707 0.141 -2.463 1.00 45.10 H new ATOM 0 HD1 TRP A 24 -11.458 2.152 -3.810 1.00 3.33 H new ATOM 0 HE1 TRP A 24 -12.335 3.872 -2.098 1.00 10.30 H new ATOM 0 HE3 TRP A 24 -7.552 1.988 -0.502 1.00 14.34 H new ATOM 0 HZ2 TRP A 24 -11.440 5.001 0.320 1.00 52.24 H new ATOM 0 HZ3 TRP A 24 -7.628 3.445 1.479 1.00 34.43 H new ATOM 0 HH2 TRP A 24 -9.544 4.937 1.879 1.00 45.01 H new ATOM 355 N ARG A 25 -5.327 0.381 -3.763 1.00 1.34 N ATOM 356 CA ARG A 25 -4.393 -0.741 -3.972 1.00 13.20 C ATOM 357 C ARG A 25 -4.517 -1.738 -2.801 1.00 34.21 C ATOM 358 O ARG A 25 -5.205 -1.467 -1.810 1.00 11.11 O ATOM 359 CB ARG A 25 -2.924 -0.234 -4.105 1.00 54.21 C ATOM 360 CG ARG A 25 -2.559 0.296 -5.508 1.00 30.21 C ATOM 361 CD ARG A 25 -1.096 0.785 -5.592 1.00 70.52 C ATOM 362 NE ARG A 25 -0.562 0.789 -6.967 1.00 11.50 N ATOM 363 CZ ARG A 25 0.521 0.098 -7.378 1.00 1.50 C ATOM 364 NH1 ARG A 25 1.209 -0.680 -6.532 1.00 70.30 N ATOM 365 NH2 ARG A 25 0.910 0.185 -8.644 1.00 3.13 N ATOM 0 H ARG A 25 -4.896 1.197 -3.328 1.00 1.34 H new ATOM 0 HA ARG A 25 -4.654 -1.243 -4.904 1.00 13.20 H new ATOM 0 HB2 ARG A 25 -2.758 0.559 -3.376 1.00 54.21 H new ATOM 0 HB3 ARG A 25 -2.246 -1.049 -3.850 1.00 54.21 H new ATOM 0 HG2 ARG A 25 -2.718 -0.492 -6.244 1.00 30.21 H new ATOM 0 HG3 ARG A 25 -3.228 1.116 -5.769 1.00 30.21 H new ATOM 0 HD2 ARG A 25 -1.033 1.793 -5.182 1.00 70.52 H new ATOM 0 HD3 ARG A 25 -0.470 0.147 -4.968 1.00 70.52 H new ATOM 0 HE ARG A 25 -1.049 1.358 -7.660 1.00 11.50 H new ATOM 0 HH11 ARG A 25 0.916 -0.758 -5.558 1.00 70.30 H new ATOM 0 HH12 ARG A 25 2.025 -1.195 -6.862 1.00 70.30 H new ATOM 0 HH21 ARG A 25 0.391 0.771 -9.298 1.00 3.13 H new ATOM 0 HH22 ARG A 25 1.728 -0.334 -8.963 1.00 3.13 H new ATOM 379 N ARG A 26 -3.850 -2.894 -2.924 1.00 23.23 N ATOM 380 CA ARG A 26 -3.824 -3.935 -1.867 1.00 13.52 C ATOM 381 C ARG A 26 -2.402 -4.046 -1.302 1.00 32.13 C ATOM 382 O ARG A 26 -1.473 -3.392 -1.795 1.00 32.54 O ATOM 383 CB ARG A 26 -4.268 -5.322 -2.439 1.00 12.45 C ATOM 384 CG ARG A 26 -5.590 -5.311 -3.232 1.00 64.23 C ATOM 385 CD ARG A 26 -6.801 -4.774 -2.420 1.00 40.42 C ATOM 386 NE ARG A 26 -7.465 -3.657 -3.107 1.00 61.32 N ATOM 387 CZ ARG A 26 -8.672 -3.166 -2.797 1.00 11.53 C ATOM 388 NH1 ARG A 26 -9.395 -3.678 -1.810 1.00 74.53 N ATOM 389 NH2 ARG A 26 -9.163 -2.171 -3.508 1.00 54.31 N ATOM 0 H ARG A 26 -3.312 -3.141 -3.754 1.00 23.23 H new ATOM 0 HA ARG A 26 -4.520 -3.649 -1.078 1.00 13.52 H new ATOM 0 HB2 ARG A 26 -3.477 -5.700 -3.087 1.00 12.45 H new ATOM 0 HB3 ARG A 26 -4.365 -6.024 -1.611 1.00 12.45 H new ATOM 0 HG2 ARG A 26 -5.463 -4.699 -4.125 1.00 64.23 H new ATOM 0 HG3 ARG A 26 -5.810 -6.324 -3.568 1.00 64.23 H new ATOM 0 HD2 ARG A 26 -7.517 -5.580 -2.259 1.00 40.42 H new ATOM 0 HD3 ARG A 26 -6.463 -4.447 -1.437 1.00 40.42 H new ATOM 0 HE ARG A 26 -6.966 -3.221 -3.882 1.00 61.32 H new ATOM 0 HH11 ARG A 26 -9.034 -4.463 -1.268 1.00 74.53 H new ATOM 0 HH12 ARG A 26 -10.312 -3.287 -1.593 1.00 74.53 H new ATOM 0 HH21 ARG A 26 -8.625 -1.784 -4.284 1.00 54.31 H new ATOM 0 HH22 ARG A 26 -10.081 -1.788 -3.283 1.00 54.31 H new ATOM 403 N ASN A 27 -2.243 -4.862 -0.256 1.00 34.42 N ATOM 404 CA ASN A 27 -0.909 -5.326 0.200 1.00 53.35 C ATOM 405 C ASN A 27 -0.879 -6.868 0.215 1.00 25.21 C ATOM 406 O ASN A 27 -1.805 -7.514 -0.293 1.00 34.02 O ATOM 407 CB ASN A 27 -0.539 -4.714 1.576 1.00 3.42 C ATOM 408 CG ASN A 27 -1.391 -5.207 2.741 1.00 63.21 C ATOM 409 OD1 ASN A 27 -1.057 -6.174 3.419 1.00 41.32 O ATOM 410 ND2 ASN A 27 -2.505 -4.563 2.975 1.00 64.30 N ATOM 0 H ASN A 27 -3.019 -5.222 0.300 1.00 34.42 H new ATOM 0 HA ASN A 27 -0.149 -4.979 -0.500 1.00 53.35 H new ATOM 0 HB2 ASN A 27 0.507 -4.937 1.788 1.00 3.42 H new ATOM 0 HB3 ASN A 27 -0.627 -3.629 1.512 1.00 3.42 H new ATOM 0 HD21 ASN A 27 -3.117 -4.862 3.734 1.00 64.30 H new ATOM 0 HD22 ASN A 27 -2.762 -3.762 2.398 1.00 64.30 H new ATOM 417 N ALA A 28 0.203 -7.445 0.772 1.00 1.53 N ATOM 418 CA ALA A 28 0.422 -8.910 0.803 1.00 12.01 C ATOM 419 C ALA A 28 -0.669 -9.669 1.591 1.00 24.41 C ATOM 420 O ALA A 28 -0.925 -10.845 1.331 1.00 3.00 O ATOM 421 CB ALA A 28 1.815 -9.219 1.369 1.00 65.31 C ATOM 0 H ALA A 28 0.952 -6.912 1.214 1.00 1.53 H new ATOM 0 HA ALA A 28 0.358 -9.265 -0.225 1.00 12.01 H new ATOM 0 HB1 ALA A 28 1.969 -10.298 1.389 1.00 65.31 H new ATOM 0 HB2 ALA A 28 2.575 -8.756 0.739 1.00 65.31 H new ATOM 0 HB3 ALA A 28 1.892 -8.823 2.382 1.00 65.31 H new ATOM 427 N GLU A 29 -1.297 -8.976 2.554 1.00 61.20 N ATOM 428 CA GLU A 29 -2.405 -9.514 3.372 1.00 72.45 C ATOM 429 C GLU A 29 -3.766 -8.955 2.901 1.00 61.34 C ATOM 430 O GLU A 29 -4.736 -8.958 3.664 1.00 44.04 O ATOM 431 CB GLU A 29 -2.146 -9.196 4.867 1.00 13.34 C ATOM 432 CG GLU A 29 -0.933 -9.944 5.457 1.00 44.40 C ATOM 433 CD GLU A 29 -0.727 -9.689 6.952 1.00 63.44 C ATOM 434 OE1 GLU A 29 -1.727 -9.696 7.710 1.00 71.51 O ATOM 435 OE2 GLU A 29 0.432 -9.526 7.389 1.00 33.11 O ATOM 0 H GLU A 29 -1.050 -8.015 2.792 1.00 61.20 H new ATOM 0 HA GLU A 29 -2.446 -10.596 3.248 1.00 72.45 H new ATOM 0 HB2 GLU A 29 -1.990 -8.123 4.980 1.00 13.34 H new ATOM 0 HB3 GLU A 29 -3.035 -9.452 5.443 1.00 13.34 H new ATOM 0 HG2 GLU A 29 -1.061 -11.014 5.293 1.00 44.40 H new ATOM 0 HG3 GLU A 29 -0.034 -9.644 4.918 1.00 44.40 H new ATOM 442 N GLY A 30 -3.817 -8.455 1.644 1.00 51.31 N ATOM 443 CA GLY A 30 -5.077 -8.109 0.970 1.00 51.24 C ATOM 444 C GLY A 30 -5.675 -6.749 1.343 1.00 73.32 C ATOM 445 O GLY A 30 -6.476 -6.213 0.572 1.00 53.54 O ATOM 0 H GLY A 30 -2.987 -8.283 1.077 1.00 51.31 H new ATOM 0 HA2 GLY A 30 -4.910 -8.129 -0.107 1.00 51.24 H new ATOM 0 HA3 GLY A 30 -5.812 -8.882 1.193 1.00 51.24 H new ATOM 449 N GLU A 31 -5.287 -6.186 2.509 1.00 11.42 N ATOM 450 CA GLU A 31 -5.960 -4.998 3.099 1.00 1.33 C ATOM 451 C GLU A 31 -5.882 -3.768 2.158 1.00 42.11 C ATOM 452 O GLU A 31 -4.817 -3.494 1.580 1.00 72.12 O ATOM 453 CB GLU A 31 -5.357 -4.661 4.497 1.00 62.00 C ATOM 454 CG GLU A 31 -5.299 -5.845 5.482 1.00 71.24 C ATOM 455 CD GLU A 31 -6.681 -6.411 5.849 1.00 72.13 C ATOM 456 OE1 GLU A 31 -7.195 -7.288 5.119 1.00 4.12 O ATOM 457 OE2 GLU A 31 -7.272 -5.980 6.870 1.00 34.24 O ATOM 0 H GLU A 31 -4.507 -6.535 3.066 1.00 11.42 H new ATOM 0 HA GLU A 31 -7.013 -5.247 3.226 1.00 1.33 H new ATOM 0 HB2 GLU A 31 -4.348 -4.274 4.357 1.00 62.00 H new ATOM 0 HB3 GLU A 31 -5.946 -3.862 4.947 1.00 62.00 H new ATOM 0 HG2 GLU A 31 -4.695 -6.640 5.046 1.00 71.24 H new ATOM 0 HG3 GLU A 31 -4.794 -5.524 6.393 1.00 71.24 H new ATOM 464 N PRO A 32 -7.018 -3.015 1.993 1.00 53.43 N ATOM 465 CA PRO A 32 -7.115 -1.909 1.015 1.00 5.41 C ATOM 466 C PRO A 32 -6.345 -0.646 1.481 1.00 61.40 C ATOM 467 O PRO A 32 -6.797 0.093 2.369 1.00 5.22 O ATOM 468 CB PRO A 32 -8.647 -1.653 0.920 1.00 41.30 C ATOM 469 CG PRO A 32 -9.174 -2.026 2.279 1.00 64.11 C ATOM 470 CD PRO A 32 -8.294 -3.167 2.770 1.00 11.15 C ATOM 0 HA PRO A 32 -6.664 -2.156 0.054 1.00 5.41 H new ATOM 0 HB2 PRO A 32 -8.862 -0.611 0.683 1.00 41.30 H new ATOM 0 HB3 PRO A 32 -9.103 -2.259 0.137 1.00 41.30 H new ATOM 0 HG2 PRO A 32 -9.130 -1.177 2.961 1.00 64.11 H new ATOM 0 HG3 PRO A 32 -10.218 -2.335 2.222 1.00 64.11 H new ATOM 0 HD2 PRO A 32 -8.116 -3.098 3.843 1.00 11.15 H new ATOM 0 HD3 PRO A 32 -8.759 -4.135 2.585 1.00 11.15 H new ATOM 478 N VAL A 33 -5.155 -0.441 0.908 1.00 10.24 N ATOM 479 CA VAL A 33 -4.348 0.772 1.127 1.00 20.31 C ATOM 480 C VAL A 33 -4.629 1.786 0.009 1.00 43.10 C ATOM 481 O VAL A 33 -5.023 1.397 -1.103 1.00 33.44 O ATOM 482 CB VAL A 33 -2.810 0.426 1.198 1.00 3.32 C ATOM 483 CG1 VAL A 33 -2.520 -0.500 2.406 1.00 43.43 C ATOM 484 CG2 VAL A 33 -2.298 -0.195 -0.134 1.00 51.21 C ATOM 0 H VAL A 33 -4.719 -1.112 0.276 1.00 10.24 H new ATOM 0 HA VAL A 33 -4.629 1.212 2.084 1.00 20.31 H new ATOM 0 HB VAL A 33 -2.261 1.357 1.343 1.00 3.32 H new ATOM 0 HG11 VAL A 33 -1.455 -0.729 2.441 1.00 43.43 H new ATOM 0 HG12 VAL A 33 -2.814 0.002 3.328 1.00 43.43 H new ATOM 0 HG13 VAL A 33 -3.087 -1.425 2.300 1.00 43.43 H new ATOM 0 HG21 VAL A 33 -1.235 -0.420 -0.046 1.00 51.21 H new ATOM 0 HG22 VAL A 33 -2.847 -1.113 -0.342 1.00 51.21 H new ATOM 0 HG23 VAL A 33 -2.453 0.513 -0.949 1.00 51.21 H new ATOM 494 N CYS A 34 -4.426 3.073 0.310 1.00 35.30 N ATOM 495 CA CYS A 34 -4.619 4.168 -0.660 1.00 11.44 C ATOM 496 C CYS A 34 -3.477 4.183 -1.691 1.00 3.02 C ATOM 497 O CYS A 34 -2.458 3.504 -1.498 1.00 41.02 O ATOM 498 CB CYS A 34 -4.691 5.524 0.085 1.00 3.31 C ATOM 499 SG CYS A 34 -3.232 5.903 1.129 1.00 1.00 S ATOM 0 H CYS A 34 -4.123 3.390 1.231 1.00 35.30 H new ATOM 0 HA CYS A 34 -5.557 4.006 -1.191 1.00 11.44 H new ATOM 0 HB2 CYS A 34 -4.812 6.320 -0.649 1.00 3.31 H new ATOM 0 HB3 CYS A 34 -5.582 5.531 0.713 1.00 3.31 H new ATOM 0 HG CYS A 34 -3.621 6.156 2.343 1.00 1.00 H new ATOM 504 N ASN A 35 -3.660 4.974 -2.769 1.00 62.31 N ATOM 505 CA ASN A 35 -2.682 5.125 -3.871 1.00 11.24 C ATOM 506 C ASN A 35 -1.302 5.557 -3.335 1.00 62.24 C ATOM 507 O ASN A 35 -0.301 4.980 -3.712 1.00 15.43 O ATOM 508 CB ASN A 35 -3.197 6.128 -4.966 1.00 52.41 C ATOM 509 CG ASN A 35 -3.327 7.595 -4.509 1.00 52.54 C ATOM 510 OD1 ASN A 35 -3.571 7.903 -3.339 1.00 50.44 O ATOM 511 ND2 ASN A 35 -3.181 8.517 -5.439 1.00 70.43 N ATOM 0 H ASN A 35 -4.502 5.534 -2.902 1.00 62.31 H new ATOM 0 HA ASN A 35 -2.571 4.149 -4.343 1.00 11.24 H new ATOM 0 HB2 ASN A 35 -2.518 6.089 -5.818 1.00 52.41 H new ATOM 0 HB3 ASN A 35 -4.171 5.787 -5.318 1.00 52.41 H new ATOM 0 HD21 ASN A 35 -3.269 9.504 -5.197 1.00 70.43 H new ATOM 0 HD22 ASN A 35 -2.980 8.244 -6.401 1.00 70.43 H new ATOM 518 N ALA A 36 -1.285 6.526 -2.397 1.00 23.40 N ATOM 519 CA ALA A 36 -0.038 7.078 -1.816 1.00 74.25 C ATOM 520 C ALA A 36 0.763 5.997 -1.047 1.00 52.31 C ATOM 521 O ALA A 36 1.998 5.948 -1.127 1.00 73.01 O ATOM 522 CB ALA A 36 -0.385 8.260 -0.905 1.00 53.34 C ATOM 0 H ALA A 36 -2.133 6.949 -2.020 1.00 23.40 H new ATOM 0 HA ALA A 36 0.602 7.425 -2.628 1.00 74.25 H new ATOM 0 HB1 ALA A 36 0.529 8.669 -0.475 1.00 53.34 H new ATOM 0 HB2 ALA A 36 -0.890 9.032 -1.486 1.00 53.34 H new ATOM 0 HB3 ALA A 36 -1.042 7.921 -0.104 1.00 53.34 H new ATOM 528 N CYS A 37 0.028 5.126 -0.327 1.00 5.40 N ATOM 529 CA CYS A 37 0.609 4.022 0.478 1.00 45.54 C ATOM 530 C CYS A 37 1.057 2.855 -0.417 1.00 31.21 C ATOM 531 O CYS A 37 2.098 2.241 -0.169 1.00 3.54 O ATOM 532 CB CYS A 37 -0.422 3.537 1.528 1.00 55.32 C ATOM 533 SG CYS A 37 -0.977 4.835 2.666 1.00 55.53 S ATOM 0 H CYS A 37 -0.990 5.165 -0.284 1.00 5.40 H new ATOM 0 HA CYS A 37 1.492 4.401 0.993 1.00 45.54 H new ATOM 0 HB2 CYS A 37 -1.289 3.127 1.009 1.00 55.32 H new ATOM 0 HB3 CYS A 37 0.018 2.724 2.106 1.00 55.32 H new ATOM 0 HG CYS A 37 -1.932 5.520 2.111 1.00 55.53 H new ATOM 538 N GLY A 38 0.274 2.599 -1.477 1.00 41.12 N ATOM 539 CA GLY A 38 0.503 1.463 -2.372 1.00 72.54 C ATOM 540 C GLY A 38 1.598 1.717 -3.395 1.00 10.14 C ATOM 541 O GLY A 38 2.265 0.781 -3.841 1.00 23.24 O ATOM 0 H GLY A 38 -0.530 3.172 -1.733 1.00 41.12 H new ATOM 0 HA2 GLY A 38 0.766 0.588 -1.778 1.00 72.54 H new ATOM 0 HA3 GLY A 38 -0.425 1.227 -2.893 1.00 72.54 H new ATOM 545 N LEU A 39 1.765 2.994 -3.781 1.00 23.33 N ATOM 546 CA LEU A 39 2.861 3.432 -4.664 1.00 14.12 C ATOM 547 C LEU A 39 4.180 3.366 -3.895 1.00 23.23 C ATOM 548 O LEU A 39 5.222 3.079 -4.476 1.00 62.31 O ATOM 549 CB LEU A 39 2.618 4.859 -5.227 1.00 71.04 C ATOM 550 CG LEU A 39 1.442 5.003 -6.252 1.00 51.42 C ATOM 551 CD1 LEU A 39 1.260 6.479 -6.682 1.00 5.31 C ATOM 552 CD2 LEU A 39 1.655 4.072 -7.469 1.00 43.52 C ATOM 0 H LEU A 39 1.145 3.750 -3.490 1.00 23.33 H new ATOM 0 HA LEU A 39 2.904 2.761 -5.522 1.00 14.12 H new ATOM 0 HB2 LEU A 39 2.428 5.531 -4.390 1.00 71.04 H new ATOM 0 HB3 LEU A 39 3.535 5.200 -5.707 1.00 71.04 H new ATOM 0 HG LEU A 39 0.520 4.692 -5.761 1.00 51.42 H new ATOM 0 HD11 LEU A 39 0.438 6.552 -7.394 1.00 5.31 H new ATOM 0 HD12 LEU A 39 1.037 7.088 -5.806 1.00 5.31 H new ATOM 0 HD13 LEU A 39 2.177 6.838 -7.149 1.00 5.31 H new ATOM 0 HD21 LEU A 39 0.826 4.190 -8.167 1.00 43.52 H new ATOM 0 HD22 LEU A 39 2.589 4.333 -7.968 1.00 43.52 H new ATOM 0 HD23 LEU A 39 1.701 3.037 -7.131 1.00 43.52 H new ATOM 564 N TYR A 40 4.111 3.605 -2.570 1.00 3.42 N ATOM 565 CA TYR A 40 5.260 3.434 -1.665 1.00 23.43 C ATOM 566 C TYR A 40 5.656 1.940 -1.613 1.00 31.34 C ATOM 567 O TYR A 40 6.840 1.605 -1.574 1.00 40.31 O ATOM 568 CB TYR A 40 4.918 3.966 -0.244 1.00 70.22 C ATOM 569 CG TYR A 40 6.127 4.078 0.703 1.00 52.22 C ATOM 570 CD1 TYR A 40 6.565 2.986 1.461 1.00 71.33 C ATOM 571 CD2 TYR A 40 6.827 5.280 0.841 1.00 52.23 C ATOM 572 CE1 TYR A 40 7.649 3.089 2.309 1.00 21.51 C ATOM 573 CE2 TYR A 40 7.916 5.382 1.693 1.00 62.55 C ATOM 574 CZ TYR A 40 8.322 4.283 2.421 1.00 1.14 C ATOM 575 OH TYR A 40 9.411 4.378 3.261 1.00 4.04 O ATOM 0 H TYR A 40 3.261 3.920 -2.102 1.00 3.42 H new ATOM 0 HA TYR A 40 6.105 4.010 -2.043 1.00 23.43 H new ATOM 0 HB2 TYR A 40 4.455 4.948 -0.339 1.00 70.22 H new ATOM 0 HB3 TYR A 40 4.178 3.307 0.209 1.00 70.22 H new ATOM 0 HD1 TYR A 40 6.044 2.043 1.381 1.00 71.33 H new ATOM 0 HD2 TYR A 40 6.514 6.144 0.274 1.00 52.23 H new ATOM 0 HE1 TYR A 40 7.968 2.233 2.884 1.00 21.51 H new ATOM 0 HE2 TYR A 40 8.445 6.319 1.786 1.00 62.55 H new ATOM 0 HH TYR A 40 9.774 5.288 3.225 1.00 4.04 H new ATOM 585 N MET A 41 4.643 1.054 -1.632 1.00 61.10 N ATOM 586 CA MET A 41 4.843 -0.409 -1.670 1.00 72.11 C ATOM 587 C MET A 41 5.342 -0.886 -3.051 1.00 73.02 C ATOM 588 O MET A 41 6.007 -1.921 -3.147 1.00 42.44 O ATOM 589 CB MET A 41 3.542 -1.156 -1.281 1.00 1.21 C ATOM 590 CG MET A 41 3.179 -1.054 0.202 1.00 72.24 C ATOM 591 SD MET A 41 1.888 -2.221 0.678 1.00 51.22 S ATOM 592 CE MET A 41 2.128 -2.289 2.450 1.00 71.22 C ATOM 0 H MET A 41 3.661 1.331 -1.621 1.00 61.10 H new ATOM 0 HA MET A 41 5.615 -0.645 -0.938 1.00 72.11 H new ATOM 0 HB2 MET A 41 2.718 -0.759 -1.873 1.00 1.21 H new ATOM 0 HB3 MET A 41 3.647 -2.208 -1.546 1.00 1.21 H new ATOM 0 HG2 MET A 41 4.069 -1.236 0.804 1.00 72.24 H new ATOM 0 HG3 MET A 41 2.847 -0.040 0.423 1.00 72.24 H new ATOM 0 HE1 MET A 41 1.437 -3.012 2.883 1.00 71.22 H new ATOM 0 HE2 MET A 41 3.153 -2.591 2.667 1.00 71.22 H new ATOM 0 HE3 MET A 41 1.941 -1.305 2.881 1.00 71.22 H new ATOM 602 N LYS A 42 5.008 -0.138 -4.113 1.00 33.31 N ATOM 603 CA LYS A 42 5.491 -0.434 -5.473 1.00 13.43 C ATOM 604 C LYS A 42 6.987 -0.092 -5.586 1.00 14.25 C ATOM 605 O LYS A 42 7.795 -0.891 -6.074 1.00 32.41 O ATOM 606 CB LYS A 42 4.680 0.355 -6.530 1.00 53.53 C ATOM 607 CG LYS A 42 4.982 -0.076 -7.981 1.00 63.34 C ATOM 608 CD LYS A 42 4.420 0.899 -9.027 1.00 15.42 C ATOM 609 CE LYS A 42 5.131 2.263 -9.002 1.00 24.40 C ATOM 610 NZ LYS A 42 4.644 3.161 -10.082 1.00 32.03 N ATOM 0 H LYS A 42 4.402 0.681 -4.057 1.00 33.31 H new ATOM 0 HA LYS A 42 5.353 -1.498 -5.664 1.00 13.43 H new ATOM 0 HB2 LYS A 42 3.616 0.223 -6.334 1.00 53.53 H new ATOM 0 HB3 LYS A 42 4.895 1.418 -6.422 1.00 53.53 H new ATOM 0 HG2 LYS A 42 6.061 -0.159 -8.112 1.00 63.34 H new ATOM 0 HG3 LYS A 42 4.563 -1.067 -8.154 1.00 63.34 H new ATOM 0 HD2 LYS A 42 4.519 0.459 -10.019 1.00 15.42 H new ATOM 0 HD3 LYS A 42 3.355 1.045 -8.848 1.00 15.42 H new ATOM 0 HE2 LYS A 42 4.971 2.738 -8.034 1.00 24.40 H new ATOM 0 HE3 LYS A 42 6.205 2.115 -9.110 1.00 24.40 H new ATOM 0 HZ1 LYS A 42 5.147 4.070 -10.031 1.00 32.03 H new ATOM 0 HZ2 LYS A 42 4.820 2.719 -11.007 1.00 32.03 H new ATOM 0 HZ3 LYS A 42 3.624 3.324 -9.965 1.00 32.03 H new ATOM 624 N LEU A 43 7.326 1.098 -5.076 1.00 44.54 N ATOM 625 CA LEU A 43 8.676 1.670 -5.138 1.00 73.11 C ATOM 626 C LEU A 43 9.621 1.000 -4.124 1.00 42.15 C ATOM 627 O LEU A 43 10.834 0.954 -4.344 1.00 45.14 O ATOM 628 CB LEU A 43 8.589 3.204 -4.878 1.00 24.43 C ATOM 629 CG LEU A 43 7.849 4.035 -5.979 1.00 40.23 C ATOM 630 CD1 LEU A 43 7.532 5.473 -5.501 1.00 40.32 C ATOM 631 CD2 LEU A 43 8.660 4.042 -7.292 1.00 2.11 C ATOM 0 H LEU A 43 6.656 1.702 -4.599 1.00 44.54 H new ATOM 0 HA LEU A 43 9.090 1.488 -6.130 1.00 73.11 H new ATOM 0 HB2 LEU A 43 8.084 3.365 -3.926 1.00 24.43 H new ATOM 0 HB3 LEU A 43 9.601 3.595 -4.772 1.00 24.43 H new ATOM 0 HG LEU A 43 6.893 3.550 -6.173 1.00 40.23 H new ATOM 0 HD11 LEU A 43 7.019 6.015 -6.295 1.00 40.32 H new ATOM 0 HD12 LEU A 43 6.893 5.431 -4.619 1.00 40.32 H new ATOM 0 HD13 LEU A 43 8.461 5.987 -5.252 1.00 40.32 H new ATOM 0 HD21 LEU A 43 8.129 4.625 -8.045 1.00 2.11 H new ATOM 0 HD22 LEU A 43 9.639 4.487 -7.113 1.00 2.11 H new ATOM 0 HD23 LEU A 43 8.786 3.019 -7.647 1.00 2.11 H new ATOM 643 N HIS A 44 9.061 0.499 -2.994 1.00 40.44 N ATOM 644 CA HIS A 44 9.865 -0.071 -1.882 1.00 13.43 C ATOM 645 C HIS A 44 9.338 -1.464 -1.489 1.00 23.20 C ATOM 646 O HIS A 44 9.986 -2.478 -1.774 1.00 43.22 O ATOM 647 CB HIS A 44 9.877 0.903 -0.663 1.00 53.24 C ATOM 648 CG HIS A 44 10.246 2.310 -1.061 1.00 41.41 C ATOM 649 ND1 HIS A 44 11.462 2.632 -1.634 1.00 35.42 N ATOM 650 CD2 HIS A 44 9.512 3.448 -1.094 1.00 44.41 C ATOM 651 CE1 HIS A 44 11.451 3.897 -2.001 1.00 14.14 C ATOM 652 NE2 HIS A 44 10.282 4.410 -1.685 1.00 15.42 N ATOM 0 H HIS A 44 8.055 0.478 -2.828 1.00 40.44 H new ATOM 0 HA HIS A 44 10.894 -0.193 -2.220 1.00 13.43 H new ATOM 0 HB2 HIS A 44 8.893 0.906 -0.193 1.00 53.24 H new ATOM 0 HB3 HIS A 44 10.585 0.541 0.082 1.00 53.24 H new ATOM 0 HD2 HIS A 44 8.506 3.572 -0.722 1.00 44.41 H new ATOM 0 HE1 HIS A 44 12.264 4.423 -2.480 1.00 14.14 H new ATOM 0 HE2 HIS A 44 9.995 5.374 -1.854 1.00 15.42 H new ATOM 661 N GLY A 45 8.152 -1.516 -0.851 1.00 21.32 N ATOM 662 CA GLY A 45 7.546 -2.800 -0.460 1.00 75.34 C ATOM 663 C GLY A 45 6.761 -2.720 0.833 1.00 64.54 C ATOM 664 O GLY A 45 5.712 -3.363 0.973 1.00 42.42 O ATOM 0 H GLY A 45 7.602 -0.695 -0.599 1.00 21.32 H new ATOM 0 HA2 GLY A 45 6.886 -3.141 -1.258 1.00 75.34 H new ATOM 0 HA3 GLY A 45 8.332 -3.548 -0.355 1.00 75.34 H new ATOM 668 N VAL A 46 7.274 -1.940 1.791 1.00 33.24 N ATOM 669 CA VAL A 46 6.682 -1.806 3.138 1.00 70.34 C ATOM 670 C VAL A 46 5.600 -0.702 3.165 1.00 34.13 C ATOM 671 O VAL A 46 5.552 0.123 2.240 1.00 5.24 O ATOM 672 CB VAL A 46 7.798 -1.496 4.203 1.00 4.54 C ATOM 673 CG1 VAL A 46 8.821 -2.644 4.275 1.00 31.11 C ATOM 674 CG2 VAL A 46 8.499 -0.138 3.931 1.00 61.23 C ATOM 0 H VAL A 46 8.115 -1.379 1.659 1.00 33.24 H new ATOM 0 HA VAL A 46 6.208 -2.755 3.389 1.00 70.34 H new ATOM 0 HB VAL A 46 7.308 -1.414 5.173 1.00 4.54 H new ATOM 0 HG11 VAL A 46 9.582 -2.407 5.018 1.00 31.11 H new ATOM 0 HG12 VAL A 46 8.314 -3.566 4.557 1.00 31.11 H new ATOM 0 HG13 VAL A 46 9.292 -2.773 3.301 1.00 31.11 H new ATOM 0 HG21 VAL A 46 9.262 0.036 4.690 1.00 61.23 H new ATOM 0 HG22 VAL A 46 8.965 -0.160 2.946 1.00 61.23 H new ATOM 0 HG23 VAL A 46 7.763 0.665 3.966 1.00 61.23 H new ATOM 684 N PRO A 47 4.700 -0.675 4.213 1.00 64.32 N ATOM 685 CA PRO A 47 3.725 0.429 4.393 1.00 13.33 C ATOM 686 C PRO A 47 4.415 1.779 4.660 1.00 42.12 C ATOM 687 O PRO A 47 5.550 1.822 5.169 1.00 10.22 O ATOM 688 CB PRO A 47 2.868 -0.034 5.606 1.00 65.44 C ATOM 689 CG PRO A 47 3.721 -1.023 6.339 1.00 61.51 C ATOM 690 CD PRO A 47 4.539 -1.721 5.274 1.00 73.10 C ATOM 0 HA PRO A 47 3.129 0.606 3.498 1.00 13.33 H new ATOM 0 HB2 PRO A 47 2.605 0.808 6.246 1.00 65.44 H new ATOM 0 HB3 PRO A 47 1.934 -0.489 5.277 1.00 65.44 H new ATOM 0 HG2 PRO A 47 4.365 -0.525 7.064 1.00 61.51 H new ATOM 0 HG3 PRO A 47 3.109 -1.735 6.893 1.00 61.51 H new ATOM 0 HD2 PRO A 47 5.503 -2.052 5.661 1.00 73.10 H new ATOM 0 HD3 PRO A 47 4.029 -2.605 4.892 1.00 73.10 H new ATOM 698 N ARG A 48 3.713 2.870 4.308 1.00 34.15 N ATOM 699 CA ARG A 48 4.192 4.244 4.475 1.00 74.43 C ATOM 700 C ARG A 48 4.371 4.561 5.983 1.00 23.31 C ATOM 701 O ARG A 48 3.394 4.477 6.741 1.00 25.21 O ATOM 702 CB ARG A 48 3.202 5.266 3.807 1.00 31.13 C ATOM 703 CG ARG A 48 3.910 6.392 2.992 1.00 20.05 C ATOM 704 CD ARG A 48 3.384 7.796 3.319 1.00 3.01 C ATOM 705 NE ARG A 48 3.775 8.243 4.671 1.00 22.34 N ATOM 706 CZ ARG A 48 3.533 9.466 5.178 1.00 34.21 C ATOM 707 NH1 ARG A 48 2.885 10.396 4.465 1.00 11.20 N ATOM 708 NH2 ARG A 48 3.966 9.764 6.397 1.00 33.04 N ATOM 0 H ARG A 48 2.783 2.816 3.893 1.00 34.15 H new ATOM 0 HA ARG A 48 5.157 4.340 3.978 1.00 74.43 H new ATOM 0 HB2 ARG A 48 2.526 4.723 3.146 1.00 31.13 H new ATOM 0 HB3 ARG A 48 2.589 5.724 4.584 1.00 31.13 H new ATOM 0 HG2 ARG A 48 4.981 6.357 3.191 1.00 20.05 H new ATOM 0 HG3 ARG A 48 3.777 6.200 1.927 1.00 20.05 H new ATOM 0 HD2 ARG A 48 3.763 8.504 2.582 1.00 3.01 H new ATOM 0 HD3 ARG A 48 2.297 7.802 3.238 1.00 3.01 H new ATOM 0 HE ARG A 48 4.265 7.575 5.265 1.00 22.34 H new ATOM 0 HH11 ARG A 48 2.565 10.183 3.520 1.00 11.20 H new ATOM 0 HH12 ARG A 48 2.711 11.317 4.867 1.00 11.20 H new ATOM 0 HH21 ARG A 48 4.477 9.069 6.941 1.00 33.04 H new ATOM 0 HH22 ARG A 48 3.788 10.688 6.790 1.00 33.04 H new ATOM 722 N PRO A 49 5.625 4.887 6.447 1.00 31.02 N ATOM 723 CA PRO A 49 5.912 5.191 7.870 1.00 22.12 C ATOM 724 C PRO A 49 5.122 6.415 8.377 1.00 54.12 C ATOM 725 O PRO A 49 5.376 7.557 7.956 1.00 32.02 O ATOM 726 CB PRO A 49 7.449 5.450 7.893 1.00 25.04 C ATOM 727 CG PRO A 49 7.966 4.793 6.651 1.00 60.44 C ATOM 728 CD PRO A 49 6.868 4.974 5.631 1.00 21.20 C ATOM 0 HA PRO A 49 5.611 4.380 8.532 1.00 22.12 H new ATOM 0 HB2 PRO A 49 7.670 6.517 7.897 1.00 25.04 H new ATOM 0 HB3 PRO A 49 7.908 5.026 8.786 1.00 25.04 H new ATOM 0 HG2 PRO A 49 8.895 5.255 6.317 1.00 60.44 H new ATOM 0 HG3 PRO A 49 8.177 3.737 6.821 1.00 60.44 H new ATOM 0 HD2 PRO A 49 6.948 5.934 5.120 1.00 21.20 H new ATOM 0 HD3 PRO A 49 6.900 4.201 4.863 1.00 21.20 H new ATOM 736 N LEU A 50 4.116 6.156 9.225 1.00 40.13 N ATOM 737 CA LEU A 50 3.347 7.206 9.912 1.00 60.14 C ATOM 738 C LEU A 50 3.861 7.364 11.355 1.00 70.35 C ATOM 739 O LEU A 50 4.510 8.358 11.694 1.00 31.44 O ATOM 740 CB LEU A 50 1.833 6.869 9.924 1.00 70.25 C ATOM 741 CG LEU A 50 1.139 6.703 8.542 1.00 42.12 C ATOM 742 CD1 LEU A 50 -0.355 6.411 8.738 1.00 43.20 C ATOM 743 CD2 LEU A 50 1.355 7.933 7.624 1.00 63.23 C ATOM 0 H LEU A 50 3.811 5.210 9.455 1.00 40.13 H new ATOM 0 HA LEU A 50 3.482 8.143 9.371 1.00 60.14 H new ATOM 0 HB2 LEU A 50 1.695 5.945 10.486 1.00 70.25 H new ATOM 0 HB3 LEU A 50 1.314 7.656 10.472 1.00 70.25 H new ATOM 0 HG LEU A 50 1.602 5.856 8.036 1.00 42.12 H new ATOM 0 HD11 LEU A 50 -0.834 6.296 7.766 1.00 43.20 H new ATOM 0 HD12 LEU A 50 -0.474 5.492 9.312 1.00 43.20 H new ATOM 0 HD13 LEU A 50 -0.820 7.237 9.276 1.00 43.20 H new ATOM 0 HD21 LEU A 50 0.852 7.769 6.671 1.00 63.23 H new ATOM 0 HD22 LEU A 50 0.944 8.821 8.103 1.00 63.23 H new ATOM 0 HD23 LEU A 50 2.422 8.075 7.451 1.00 63.23 H new