USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=14 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 13 CYS SG : rot 175:sc= -0.363! USER MOD Set 1.2: A 15 ASN : amide:sc= -0.237 K(o=-13,f=-14) USER MOD Set 1.3: A 16 CYS SG : rot -34:sc= -7.48! USER MOD Set 1.4: A 34 CYS SG : rot -48:sc= -0.409! USER MOD Set 1.5: A 37 CYS SG : rot 75:sc= -4.67! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.138 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 21 THR OG1 : rot -112:sc= 0.0157 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -2.08! C(o=-2.1!,f=-6.9!) USER MOD Single : A 35 ASN :FLIP amide:sc= -1.01 F(o=-1.8,f=-1) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 MET CE :methyl -127:sc= -0.97 (180deg=-1.13) USER MOD Single : A 42 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00482) USER MOD Single : A 44 HIS : no HD1:sc= -0.0365 X(o=-0.036,f=0) USER MOD ----------------------------------------------------------------- ATOM 151 N LEU A 11 -14.683 2.176 2.921 1.00 61.12 N ATOM 152 CA LEU A 11 -13.308 1.847 2.523 1.00 75.52 C ATOM 153 C LEU A 11 -12.383 2.996 2.947 1.00 32.21 C ATOM 154 O LEU A 11 -12.527 4.133 2.481 1.00 15.03 O ATOM 155 CB LEU A 11 -13.172 1.563 0.995 1.00 12.21 C ATOM 156 CG LEU A 11 -13.729 0.189 0.501 1.00 22.34 C ATOM 157 CD1 LEU A 11 -13.454 -0.014 -1.006 1.00 64.44 C ATOM 158 CD2 LEU A 11 -13.152 -0.988 1.326 1.00 73.40 C ATOM 0 HA LEU A 11 -13.021 0.924 3.027 1.00 75.52 H new ATOM 0 HB2 LEU A 11 -13.684 2.357 0.451 1.00 12.21 H new ATOM 0 HB3 LEU A 11 -12.117 1.622 0.727 1.00 12.21 H new ATOM 0 HG LEU A 11 -14.808 0.203 0.652 1.00 22.34 H new ATOM 0 HD11 LEU A 11 -13.852 -0.978 -1.322 1.00 64.44 H new ATOM 0 HD12 LEU A 11 -13.936 0.782 -1.574 1.00 64.44 H new ATOM 0 HD13 LEU A 11 -12.379 0.011 -1.186 1.00 64.44 H new ATOM 0 HD21 LEU A 11 -13.561 -1.928 0.955 1.00 73.40 H new ATOM 0 HD22 LEU A 11 -12.066 -1.002 1.230 1.00 73.40 H new ATOM 0 HD23 LEU A 11 -13.422 -0.864 2.375 1.00 73.40 H new ATOM 170 N SER A 12 -11.492 2.688 3.896 1.00 15.02 N ATOM 171 CA SER A 12 -10.459 3.605 4.388 1.00 12.34 C ATOM 172 C SER A 12 -9.095 2.913 4.221 1.00 3.41 C ATOM 173 O SER A 12 -9.027 1.681 4.296 1.00 31.20 O ATOM 174 CB SER A 12 -10.727 3.951 5.870 1.00 3.42 C ATOM 175 OG SER A 12 -12.087 4.323 6.088 1.00 14.31 O ATOM 0 H SER A 12 -11.469 1.776 4.352 1.00 15.02 H new ATOM 0 HA SER A 12 -10.468 4.538 3.824 1.00 12.34 H new ATOM 0 HB2 SER A 12 -10.480 3.092 6.494 1.00 3.42 H new ATOM 0 HB3 SER A 12 -10.073 4.767 6.177 1.00 3.42 H new ATOM 0 HG SER A 12 -12.221 4.533 7.036 1.00 14.31 H new ATOM 181 N CYS A 13 -8.029 3.702 3.971 1.00 14.33 N ATOM 182 CA CYS A 13 -6.651 3.197 3.770 1.00 54.04 C ATOM 183 C CYS A 13 -6.225 2.313 4.942 1.00 15.45 C ATOM 184 O CYS A 13 -6.248 2.748 6.087 1.00 54.00 O ATOM 185 CB CYS A 13 -5.690 4.395 3.619 1.00 73.35 C ATOM 186 SG CYS A 13 -3.941 3.966 3.323 1.00 34.22 S ATOM 0 H CYS A 13 -8.100 4.717 3.902 1.00 14.33 H new ATOM 0 HA CYS A 13 -6.619 2.591 2.865 1.00 54.04 H new ATOM 0 HB2 CYS A 13 -6.038 5.016 2.794 1.00 73.35 H new ATOM 0 HB3 CYS A 13 -5.749 5.002 4.522 1.00 73.35 H new ATOM 0 HG CYS A 13 -3.260 5.051 3.100 1.00 34.22 H new ATOM 191 N ALA A 14 -5.888 1.065 4.643 1.00 51.02 N ATOM 192 CA ALA A 14 -5.425 0.085 5.645 1.00 32.41 C ATOM 193 C ALA A 14 -3.931 0.313 5.987 1.00 21.52 C ATOM 194 O ALA A 14 -3.090 -0.586 5.856 1.00 14.13 O ATOM 195 CB ALA A 14 -5.681 -1.325 5.101 1.00 32.42 C ATOM 0 H ALA A 14 -5.925 0.691 3.695 1.00 51.02 H new ATOM 0 HA ALA A 14 -5.978 0.210 6.576 1.00 32.41 H new ATOM 0 HB1 ALA A 14 -5.344 -2.063 5.829 1.00 32.42 H new ATOM 0 HB2 ALA A 14 -6.747 -1.456 4.918 1.00 32.42 H new ATOM 0 HB3 ALA A 14 -5.133 -1.460 4.168 1.00 32.42 H new ATOM 201 N ASN A 15 -3.641 1.538 6.447 1.00 34.05 N ATOM 202 CA ASN A 15 -2.293 2.039 6.738 1.00 23.44 C ATOM 203 C ASN A 15 -2.421 3.444 7.358 1.00 73.00 C ATOM 204 O ASN A 15 -2.064 3.655 8.515 1.00 23.34 O ATOM 205 CB ASN A 15 -1.406 2.093 5.457 1.00 4.22 C ATOM 206 CG ASN A 15 0.009 2.638 5.716 1.00 42.00 C ATOM 207 OD1 ASN A 15 0.936 1.882 6.013 1.00 23.42 O ATOM 208 ND2 ASN A 15 0.178 3.952 5.610 1.00 22.33 N ATOM 0 H ASN A 15 -4.366 2.231 6.633 1.00 34.05 H new ATOM 0 HA ASN A 15 -1.805 1.357 7.434 1.00 23.44 H new ATOM 0 HB2 ASN A 15 -1.330 1.091 5.034 1.00 4.22 H new ATOM 0 HB3 ASN A 15 -1.897 2.717 4.710 1.00 4.22 H new ATOM 0 HD21 ASN A 15 1.097 4.363 5.776 1.00 22.33 H new ATOM 0 HD22 ASN A 15 -0.611 4.549 5.362 1.00 22.33 H new ATOM 215 N CYS A 16 -2.983 4.399 6.571 1.00 4.55 N ATOM 216 CA CYS A 16 -3.069 5.833 6.961 1.00 12.35 C ATOM 217 C CYS A 16 -4.527 6.295 7.190 1.00 61.44 C ATOM 218 O CYS A 16 -4.761 7.466 7.510 1.00 23.13 O ATOM 219 CB CYS A 16 -2.378 6.710 5.893 1.00 44.00 C ATOM 220 SG CYS A 16 -3.147 6.609 4.253 1.00 35.54 S ATOM 0 H CYS A 16 -3.386 4.200 5.656 1.00 4.55 H new ATOM 0 HA CYS A 16 -2.551 5.948 7.913 1.00 12.35 H new ATOM 0 HB2 CYS A 16 -2.389 7.748 6.226 1.00 44.00 H new ATOM 0 HB3 CYS A 16 -1.333 6.412 5.813 1.00 44.00 H new ATOM 0 HG CYS A 16 -3.612 5.410 4.065 1.00 35.54 H new ATOM 225 N GLN A 17 -5.487 5.364 6.971 1.00 51.52 N ATOM 226 CA GLN A 17 -6.933 5.514 7.311 1.00 11.21 C ATOM 227 C GLN A 17 -7.665 6.594 6.479 1.00 75.31 C ATOM 228 O GLN A 17 -8.826 6.902 6.759 1.00 24.43 O ATOM 229 CB GLN A 17 -7.111 5.752 8.840 1.00 2.02 C ATOM 230 CG GLN A 17 -6.579 4.608 9.731 1.00 4.32 C ATOM 231 CD GLN A 17 -6.608 4.921 11.229 1.00 3.41 C ATOM 232 OE1 GLN A 17 -6.443 6.072 11.648 1.00 24.04 O ATOM 233 NE2 GLN A 17 -6.835 3.898 12.048 1.00 74.25 N ATOM 0 H GLN A 17 -5.277 4.463 6.542 1.00 51.52 H new ATOM 0 HA GLN A 17 -7.411 4.573 7.040 1.00 11.21 H new ATOM 0 HB2 GLN A 17 -6.601 6.676 9.113 1.00 2.02 H new ATOM 0 HB3 GLN A 17 -8.170 5.898 9.052 1.00 2.02 H new ATOM 0 HG2 GLN A 17 -7.171 3.712 9.546 1.00 4.32 H new ATOM 0 HG3 GLN A 17 -5.554 4.379 9.438 1.00 4.32 H new ATOM 0 HE21 GLN A 17 -6.967 2.960 11.669 1.00 74.25 H new ATOM 0 HE22 GLN A 17 -6.877 4.051 13.056 1.00 74.25 H new ATOM 242 N THR A 18 -7.006 7.126 5.425 1.00 34.10 N ATOM 243 CA THR A 18 -7.592 8.177 4.574 1.00 54.13 C ATOM 244 C THR A 18 -8.685 7.604 3.646 1.00 53.44 C ATOM 245 O THR A 18 -8.553 6.502 3.100 1.00 11.30 O ATOM 246 CB THR A 18 -6.510 8.932 3.726 1.00 13.32 C ATOM 247 OG1 THR A 18 -7.123 10.019 3.008 1.00 51.21 O ATOM 248 CG2 THR A 18 -5.783 8.020 2.723 1.00 55.55 C ATOM 0 H THR A 18 -6.067 6.842 5.146 1.00 34.10 H new ATOM 0 HA THR A 18 -8.047 8.900 5.251 1.00 54.13 H new ATOM 0 HB THR A 18 -5.766 9.301 4.432 1.00 13.32 H new ATOM 0 HG1 THR A 18 -6.443 10.488 2.481 1.00 51.21 H new ATOM 0 HG21 THR A 18 -5.048 8.603 2.168 1.00 55.55 H new ATOM 0 HG22 THR A 18 -5.279 7.217 3.261 1.00 55.55 H new ATOM 0 HG23 THR A 18 -6.507 7.593 2.029 1.00 55.55 H new ATOM 256 N THR A 19 -9.778 8.361 3.510 1.00 52.15 N ATOM 257 CA THR A 19 -10.882 8.047 2.596 1.00 62.24 C ATOM 258 C THR A 19 -10.819 8.959 1.347 1.00 10.15 C ATOM 259 O THR A 19 -11.641 8.829 0.432 1.00 1.14 O ATOM 260 CB THR A 19 -12.257 8.217 3.335 1.00 43.11 C ATOM 261 OG1 THR A 19 -12.383 9.559 3.841 1.00 3.42 O ATOM 262 CG2 THR A 19 -12.422 7.221 4.503 1.00 4.43 C ATOM 0 H THR A 19 -9.923 9.221 4.039 1.00 52.15 H new ATOM 0 HA THR A 19 -10.788 7.011 2.270 1.00 62.24 H new ATOM 0 HB THR A 19 -13.039 8.012 2.604 1.00 43.11 H new ATOM 0 HG1 THR A 19 -13.244 9.657 4.299 1.00 3.42 H new ATOM 0 HG21 THR A 19 -13.388 7.379 4.982 1.00 4.43 H new ATOM 0 HG22 THR A 19 -12.368 6.201 4.122 1.00 4.43 H new ATOM 0 HG23 THR A 19 -11.626 7.379 5.231 1.00 4.43 H new ATOM 270 N THR A 20 -9.807 9.866 1.306 1.00 60.44 N ATOM 271 CA THR A 20 -9.646 10.876 0.240 1.00 24.54 C ATOM 272 C THR A 20 -8.816 10.293 -0.947 1.00 11.01 C ATOM 273 O THR A 20 -7.796 10.860 -1.369 1.00 40.41 O ATOM 274 CB THR A 20 -8.961 12.174 0.835 1.00 32.51 C ATOM 275 OG1 THR A 20 -9.536 12.492 2.107 1.00 31.12 O ATOM 276 CG2 THR A 20 -9.111 13.403 -0.085 1.00 63.42 C ATOM 0 H THR A 20 -9.079 9.912 2.019 1.00 60.44 H new ATOM 0 HA THR A 20 -10.628 11.149 -0.147 1.00 24.54 H new ATOM 0 HB THR A 20 -7.899 11.947 0.930 1.00 32.51 H new ATOM 0 HG1 THR A 20 -9.106 13.295 2.469 1.00 31.12 H new ATOM 0 HG21 THR A 20 -8.623 14.263 0.374 1.00 63.42 H new ATOM 0 HG22 THR A 20 -8.648 13.194 -1.049 1.00 63.42 H new ATOM 0 HG23 THR A 20 -10.169 13.622 -0.230 1.00 63.42 H new ATOM 284 N THR A 21 -9.272 9.145 -1.481 1.00 73.40 N ATOM 285 CA THR A 21 -8.617 8.449 -2.595 1.00 31.32 C ATOM 286 C THR A 21 -9.657 7.623 -3.370 1.00 4.11 C ATOM 287 O THR A 21 -10.531 6.980 -2.774 1.00 12.42 O ATOM 288 CB THR A 21 -7.449 7.537 -2.089 1.00 60.13 C ATOM 289 OG1 THR A 21 -6.813 6.848 -3.188 1.00 74.32 O ATOM 290 CG2 THR A 21 -7.933 6.518 -1.049 1.00 43.00 C ATOM 0 H THR A 21 -10.112 8.674 -1.146 1.00 73.40 H new ATOM 0 HA THR A 21 -8.182 9.194 -3.262 1.00 31.32 H new ATOM 0 HB THR A 21 -6.720 8.193 -1.612 1.00 60.13 H new ATOM 0 HG1 THR A 21 -6.996 5.888 -3.122 1.00 74.32 H new ATOM 0 HG21 THR A 21 -7.093 5.904 -0.723 1.00 43.00 H new ATOM 0 HG22 THR A 21 -8.352 7.044 -0.192 1.00 43.00 H new ATOM 0 HG23 THR A 21 -8.698 5.880 -1.493 1.00 43.00 H new ATOM 298 N THR A 22 -9.580 7.694 -4.704 1.00 13.45 N ATOM 299 CA THR A 22 -10.444 6.928 -5.618 1.00 43.10 C ATOM 300 C THR A 22 -9.708 5.646 -6.079 1.00 65.53 C ATOM 301 O THR A 22 -10.322 4.586 -6.275 1.00 71.45 O ATOM 302 CB THR A 22 -10.829 7.823 -6.848 1.00 21.23 C ATOM 303 OG1 THR A 22 -11.367 9.079 -6.380 1.00 54.15 O ATOM 304 CG2 THR A 22 -11.859 7.150 -7.779 1.00 35.40 C ATOM 0 H THR A 22 -8.909 8.291 -5.188 1.00 13.45 H new ATOM 0 HA THR A 22 -11.358 6.634 -5.102 1.00 43.10 H new ATOM 0 HB THR A 22 -9.918 7.980 -7.426 1.00 21.23 H new ATOM 0 HG1 THR A 22 -11.606 9.639 -7.148 1.00 54.15 H new ATOM 0 HG21 THR A 22 -12.087 7.816 -8.611 1.00 35.40 H new ATOM 0 HG22 THR A 22 -11.447 6.217 -8.163 1.00 35.40 H new ATOM 0 HG23 THR A 22 -12.772 6.941 -7.221 1.00 35.40 H new ATOM 312 N LEU A 23 -8.375 5.761 -6.225 1.00 32.22 N ATOM 313 CA LEU A 23 -7.509 4.663 -6.674 1.00 0.51 C ATOM 314 C LEU A 23 -7.116 3.796 -5.461 1.00 55.54 C ATOM 315 O LEU A 23 -6.188 4.131 -4.713 1.00 54.24 O ATOM 316 CB LEU A 23 -6.255 5.233 -7.404 1.00 52.12 C ATOM 317 CG LEU A 23 -5.340 4.192 -8.131 1.00 21.04 C ATOM 318 CD1 LEU A 23 -6.100 3.473 -9.266 1.00 14.11 C ATOM 319 CD2 LEU A 23 -4.049 4.856 -8.671 1.00 31.31 C ATOM 0 H LEU A 23 -7.869 6.625 -6.033 1.00 32.22 H new ATOM 0 HA LEU A 23 -8.045 4.035 -7.386 1.00 0.51 H new ATOM 0 HB2 LEU A 23 -6.591 5.965 -8.139 1.00 52.12 H new ATOM 0 HB3 LEU A 23 -5.649 5.769 -6.674 1.00 52.12 H new ATOM 0 HG LEU A 23 -5.050 3.444 -7.393 1.00 21.04 H new ATOM 0 HD11 LEU A 23 -5.437 2.757 -9.751 1.00 14.11 H new ATOM 0 HD12 LEU A 23 -6.961 2.948 -8.852 1.00 14.11 H new ATOM 0 HD13 LEU A 23 -6.440 4.206 -9.998 1.00 14.11 H new ATOM 0 HD21 LEU A 23 -3.436 4.106 -9.170 1.00 31.31 H new ATOM 0 HD22 LEU A 23 -4.313 5.640 -9.381 1.00 31.31 H new ATOM 0 HD23 LEU A 23 -3.489 5.290 -7.843 1.00 31.31 H new ATOM 331 N TRP A 24 -7.887 2.717 -5.241 1.00 43.34 N ATOM 332 CA TRP A 24 -7.661 1.767 -4.134 1.00 1.43 C ATOM 333 C TRP A 24 -6.759 0.618 -4.593 1.00 20.00 C ATOM 334 O TRP A 24 -6.996 0.008 -5.641 1.00 1.15 O ATOM 335 CB TRP A 24 -9.011 1.229 -3.591 1.00 74.21 C ATOM 336 CG TRP A 24 -9.812 2.293 -2.871 1.00 21.50 C ATOM 337 CD1 TRP A 24 -10.866 3.029 -3.343 1.00 11.32 C ATOM 338 CD2 TRP A 24 -9.572 2.764 -1.541 1.00 71.01 C ATOM 339 NE1 TRP A 24 -11.293 3.914 -2.388 1.00 31.23 N ATOM 340 CE2 TRP A 24 -10.518 3.764 -1.269 1.00 55.33 C ATOM 341 CE3 TRP A 24 -8.646 2.423 -0.555 1.00 60.32 C ATOM 342 CZ2 TRP A 24 -10.557 4.437 -0.051 1.00 3.44 C ATOM 343 CZ3 TRP A 24 -8.689 3.083 0.650 1.00 42.02 C ATOM 344 CH2 TRP A 24 -9.636 4.081 0.893 1.00 41.32 C ATOM 0 H TRP A 24 -8.687 2.477 -5.827 1.00 43.34 H new ATOM 0 HA TRP A 24 -7.158 2.293 -3.323 1.00 1.43 H new ATOM 0 HB2 TRP A 24 -9.600 0.833 -4.418 1.00 74.21 H new ATOM 0 HB3 TRP A 24 -8.820 0.399 -2.910 1.00 74.21 H new ATOM 0 HD1 TRP A 24 -11.299 2.927 -4.327 1.00 11.32 H new ATOM 0 HE1 TRP A 24 -12.062 4.576 -2.493 1.00 31.23 H new ATOM 0 HE3 TRP A 24 -7.909 1.655 -0.735 1.00 60.32 H new ATOM 0 HZ2 TRP A 24 -11.287 5.210 0.140 1.00 3.44 H new ATOM 0 HZ3 TRP A 24 -7.979 2.826 1.422 1.00 42.02 H new ATOM 0 HH2 TRP A 24 -9.640 4.583 1.849 1.00 41.32 H new ATOM 355 N ARG A 25 -5.724 0.336 -3.789 1.00 61.34 N ATOM 356 CA ARG A 25 -4.704 -0.689 -4.074 1.00 25.44 C ATOM 357 C ARG A 25 -4.633 -1.698 -2.914 1.00 42.41 C ATOM 358 O ARG A 25 -5.336 -1.553 -1.910 1.00 34.32 O ATOM 359 CB ARG A 25 -3.319 -0.010 -4.296 1.00 31.04 C ATOM 360 CG ARG A 25 -3.263 0.965 -5.494 1.00 72.33 C ATOM 361 CD ARG A 25 -1.864 1.570 -5.704 1.00 41.14 C ATOM 362 NE ARG A 25 -1.796 2.431 -6.903 1.00 2.25 N ATOM 363 CZ ARG A 25 -0.665 2.742 -7.567 1.00 34.51 C ATOM 364 NH1 ARG A 25 0.511 2.260 -7.176 1.00 33.32 N ATOM 365 NH2 ARG A 25 -0.723 3.537 -8.636 1.00 63.43 N ATOM 0 H ARG A 25 -5.567 0.822 -2.906 1.00 61.34 H new ATOM 0 HA ARG A 25 -4.978 -1.226 -4.982 1.00 25.44 H new ATOM 0 HB2 ARG A 25 -3.046 0.532 -3.391 1.00 31.04 H new ATOM 0 HB3 ARG A 25 -2.568 -0.786 -4.441 1.00 31.04 H new ATOM 0 HG2 ARG A 25 -3.566 0.439 -6.399 1.00 72.33 H new ATOM 0 HG3 ARG A 25 -3.982 1.769 -5.336 1.00 72.33 H new ATOM 0 HD2 ARG A 25 -1.588 2.153 -4.825 1.00 41.14 H new ATOM 0 HD3 ARG A 25 -1.134 0.766 -5.796 1.00 41.14 H new ATOM 0 HE ARG A 25 -2.671 2.819 -7.255 1.00 2.25 H new ATOM 0 HH11 ARG A 25 0.566 1.646 -6.363 1.00 33.32 H new ATOM 0 HH12 ARG A 25 1.358 2.504 -7.689 1.00 33.32 H new ATOM 0 HH21 ARG A 25 -1.621 3.907 -8.948 1.00 63.43 H new ATOM 0 HH22 ARG A 25 0.130 3.775 -9.141 1.00 63.43 H new ATOM 379 N ARG A 26 -3.796 -2.736 -3.070 1.00 2.23 N ATOM 380 CA ARG A 26 -3.535 -3.733 -2.012 1.00 14.13 C ATOM 381 C ARG A 26 -2.108 -3.555 -1.467 1.00 41.03 C ATOM 382 O ARG A 26 -1.175 -3.293 -2.238 1.00 25.23 O ATOM 383 CB ARG A 26 -3.688 -5.181 -2.575 1.00 11.24 C ATOM 384 CG ARG A 26 -5.056 -5.509 -3.213 1.00 54.00 C ATOM 385 CD ARG A 26 -6.225 -5.446 -2.214 1.00 53.24 C ATOM 386 NE ARG A 26 -7.486 -5.892 -2.834 1.00 31.55 N ATOM 387 CZ ARG A 26 -8.224 -6.950 -2.457 1.00 33.23 C ATOM 388 NH1 ARG A 26 -7.868 -7.719 -1.435 1.00 53.20 N ATOM 389 NH2 ARG A 26 -9.323 -7.241 -3.126 1.00 43.23 N ATOM 0 H ARG A 26 -3.280 -2.910 -3.932 1.00 2.23 H new ATOM 0 HA ARG A 26 -4.259 -3.581 -1.211 1.00 14.13 H new ATOM 0 HB2 ARG A 26 -2.911 -5.345 -3.321 1.00 11.24 H new ATOM 0 HB3 ARG A 26 -3.507 -5.887 -1.765 1.00 11.24 H new ATOM 0 HG2 ARG A 26 -5.246 -4.810 -4.028 1.00 54.00 H new ATOM 0 HG3 ARG A 26 -5.015 -6.506 -3.651 1.00 54.00 H new ATOM 0 HD2 ARG A 26 -6.001 -6.072 -1.350 1.00 53.24 H new ATOM 0 HD3 ARG A 26 -6.339 -4.426 -1.848 1.00 53.24 H new ATOM 0 HE ARG A 26 -7.831 -5.346 -3.624 1.00 31.55 H new ATOM 0 HH11 ARG A 26 -7.015 -7.513 -0.914 1.00 53.20 H new ATOM 0 HH12 ARG A 26 -8.447 -8.516 -1.170 1.00 53.20 H new ATOM 0 HH21 ARG A 26 -9.604 -6.666 -3.920 1.00 43.23 H new ATOM 0 HH22 ARG A 26 -9.891 -8.041 -2.850 1.00 43.23 H new ATOM 403 N ASN A 27 -1.943 -3.692 -0.135 1.00 1.31 N ATOM 404 CA ASN A 27 -0.610 -3.852 0.475 1.00 44.35 C ATOM 405 C ASN A 27 -0.164 -5.333 0.365 1.00 41.20 C ATOM 406 O ASN A 27 -0.834 -6.136 -0.299 1.00 43.31 O ATOM 407 CB ASN A 27 -0.601 -3.327 1.949 1.00 64.20 C ATOM 408 CG ASN A 27 -1.560 -4.032 2.925 1.00 3.15 C ATOM 409 OD1 ASN A 27 -1.897 -5.205 2.781 1.00 10.44 O ATOM 410 ND2 ASN A 27 -1.991 -3.316 3.955 1.00 52.12 N ATOM 0 H ASN A 27 -2.713 -3.695 0.534 1.00 1.31 H new ATOM 0 HA ASN A 27 0.115 -3.245 -0.068 1.00 44.35 H new ATOM 0 HB2 ASN A 27 0.413 -3.417 2.339 1.00 64.20 H new ATOM 0 HB3 ASN A 27 -0.844 -2.265 1.936 1.00 64.20 H new ATOM 0 HD21 ASN A 27 -2.613 -3.738 4.645 1.00 52.12 H new ATOM 0 HD22 ASN A 27 -1.700 -2.344 4.058 1.00 52.12 H new ATOM 417 N ALA A 28 0.961 -5.688 1.014 1.00 33.40 N ATOM 418 CA ALA A 28 1.527 -7.062 0.963 1.00 24.22 C ATOM 419 C ALA A 28 0.555 -8.127 1.526 1.00 11.42 C ATOM 420 O ALA A 28 0.539 -9.265 1.054 1.00 12.31 O ATOM 421 CB ALA A 28 2.870 -7.117 1.706 1.00 2.10 C ATOM 0 H ALA A 28 1.504 -5.041 1.586 1.00 33.40 H new ATOM 0 HA ALA A 28 1.687 -7.301 -0.088 1.00 24.22 H new ATOM 0 HB1 ALA A 28 3.271 -8.130 1.659 1.00 2.10 H new ATOM 0 HB2 ALA A 28 3.573 -6.427 1.239 1.00 2.10 H new ATOM 0 HB3 ALA A 28 2.721 -6.834 2.748 1.00 2.10 H new ATOM 427 N GLU A 29 -0.261 -7.741 2.524 1.00 52.35 N ATOM 428 CA GLU A 29 -1.239 -8.644 3.177 1.00 24.30 C ATOM 429 C GLU A 29 -2.611 -8.611 2.465 1.00 73.51 C ATOM 430 O GLU A 29 -3.535 -9.337 2.859 1.00 1.33 O ATOM 431 CB GLU A 29 -1.376 -8.256 4.674 1.00 14.30 C ATOM 432 CG GLU A 29 -0.062 -8.389 5.470 1.00 41.11 C ATOM 433 CD GLU A 29 -0.231 -8.107 6.970 1.00 71.14 C ATOM 434 OE1 GLU A 29 -0.710 -9.005 7.705 1.00 44.53 O ATOM 435 OE2 GLU A 29 0.120 -6.998 7.426 1.00 51.30 O ATOM 0 H GLU A 29 -0.264 -6.794 2.904 1.00 52.35 H new ATOM 0 HA GLU A 29 -0.872 -9.668 3.103 1.00 24.30 H new ATOM 0 HB2 GLU A 29 -1.730 -7.227 4.743 1.00 14.30 H new ATOM 0 HB3 GLU A 29 -2.136 -8.886 5.136 1.00 14.30 H new ATOM 0 HG2 GLU A 29 0.334 -9.396 5.339 1.00 41.11 H new ATOM 0 HG3 GLU A 29 0.676 -7.700 5.058 1.00 41.11 H new ATOM 442 N GLY A 30 -2.728 -7.767 1.417 1.00 32.23 N ATOM 443 CA GLY A 30 -3.929 -7.706 0.573 1.00 35.35 C ATOM 444 C GLY A 30 -5.042 -6.835 1.142 1.00 74.32 C ATOM 445 O GLY A 30 -6.198 -6.939 0.719 1.00 5.23 O ATOM 0 H GLY A 30 -1.995 -7.115 1.138 1.00 32.23 H new ATOM 0 HA2 GLY A 30 -3.651 -7.326 -0.410 1.00 35.35 H new ATOM 0 HA3 GLY A 30 -4.311 -8.717 0.428 1.00 35.35 H new ATOM 449 N GLU A 31 -4.698 -5.982 2.111 1.00 63.24 N ATOM 450 CA GLU A 31 -5.628 -5.008 2.703 1.00 45.15 C ATOM 451 C GLU A 31 -5.776 -3.770 1.782 1.00 23.34 C ATOM 452 O GLU A 31 -4.774 -3.314 1.207 1.00 35.21 O ATOM 453 CB GLU A 31 -5.121 -4.600 4.110 1.00 32.31 C ATOM 454 CG GLU A 31 -5.169 -5.717 5.167 1.00 64.11 C ATOM 455 CD GLU A 31 -6.608 -6.173 5.485 1.00 13.33 C ATOM 456 OE1 GLU A 31 -7.356 -5.397 6.113 1.00 64.04 O ATOM 457 OE2 GLU A 31 -6.995 -7.298 5.102 1.00 23.22 O ATOM 0 H GLU A 31 -3.761 -5.945 2.512 1.00 63.24 H new ATOM 0 HA GLU A 31 -6.613 -5.464 2.804 1.00 45.15 H new ATOM 0 HB2 GLU A 31 -4.093 -4.248 4.021 1.00 32.31 H new ATOM 0 HB3 GLU A 31 -5.717 -3.759 4.465 1.00 32.31 H new ATOM 0 HG2 GLU A 31 -4.591 -6.571 4.814 1.00 64.11 H new ATOM 0 HG3 GLU A 31 -4.693 -5.366 6.082 1.00 64.11 H new ATOM 464 N PRO A 32 -7.034 -3.223 1.612 1.00 21.10 N ATOM 465 CA PRO A 32 -7.293 -2.084 0.704 1.00 62.14 C ATOM 466 C PRO A 32 -6.710 -0.754 1.253 1.00 51.21 C ATOM 467 O PRO A 32 -7.299 -0.096 2.126 1.00 21.40 O ATOM 468 CB PRO A 32 -8.842 -2.063 0.584 1.00 75.12 C ATOM 469 CG PRO A 32 -9.335 -2.655 1.872 1.00 73.21 C ATOM 470 CD PRO A 32 -8.289 -3.674 2.290 1.00 41.53 C ATOM 0 HA PRO A 32 -6.807 -2.193 -0.265 1.00 62.14 H new ATOM 0 HB2 PRO A 32 -9.214 -1.048 0.447 1.00 75.12 H new ATOM 0 HB3 PRO A 32 -9.180 -2.645 -0.274 1.00 75.12 H new ATOM 0 HG2 PRO A 32 -9.457 -1.885 2.634 1.00 73.21 H new ATOM 0 HG3 PRO A 32 -10.308 -3.127 1.737 1.00 73.21 H new ATOM 0 HD2 PRO A 32 -8.168 -3.697 3.373 1.00 41.53 H new ATOM 0 HD3 PRO A 32 -8.569 -4.680 1.978 1.00 41.53 H new ATOM 478 N VAL A 33 -5.507 -0.421 0.772 1.00 65.13 N ATOM 479 CA VAL A 33 -4.804 0.829 1.093 1.00 34.44 C ATOM 480 C VAL A 33 -5.069 1.878 0.006 1.00 71.14 C ATOM 481 O VAL A 33 -5.587 1.555 -1.070 1.00 71.11 O ATOM 482 CB VAL A 33 -3.252 0.588 1.247 1.00 71.41 C ATOM 483 CG1 VAL A 33 -2.943 -0.298 2.473 1.00 14.31 C ATOM 484 CG2 VAL A 33 -2.634 -0.022 -0.043 1.00 62.40 C ATOM 0 H VAL A 33 -4.984 -1.023 0.137 1.00 65.13 H new ATOM 0 HA VAL A 33 -5.186 1.196 2.046 1.00 34.44 H new ATOM 0 HB VAL A 33 -2.790 1.562 1.406 1.00 71.41 H new ATOM 0 HG11 VAL A 33 -1.866 -0.446 2.553 1.00 14.31 H new ATOM 0 HG12 VAL A 33 -3.310 0.190 3.376 1.00 14.31 H new ATOM 0 HG13 VAL A 33 -3.435 -1.264 2.357 1.00 14.31 H new ATOM 0 HG21 VAL A 33 -1.564 -0.173 0.102 1.00 62.40 H new ATOM 0 HG22 VAL A 33 -3.110 -0.979 -0.257 1.00 62.40 H new ATOM 0 HG23 VAL A 33 -2.794 0.658 -0.880 1.00 62.40 H new ATOM 494 N CYS A 34 -4.687 3.134 0.291 1.00 64.21 N ATOM 495 CA CYS A 34 -4.868 4.263 -0.639 1.00 63.10 C ATOM 496 C CYS A 34 -3.870 4.184 -1.806 1.00 44.13 C ATOM 497 O CYS A 34 -3.020 3.285 -1.852 1.00 53.12 O ATOM 498 CB CYS A 34 -4.696 5.597 0.126 1.00 25.14 C ATOM 499 SG CYS A 34 -3.096 5.797 0.950 1.00 23.02 S ATOM 0 H CYS A 34 -4.244 3.396 1.172 1.00 64.21 H new ATOM 0 HA CYS A 34 -5.874 4.212 -1.056 1.00 63.10 H new ATOM 0 HB2 CYS A 34 -4.835 6.421 -0.573 1.00 25.14 H new ATOM 0 HB3 CYS A 34 -5.486 5.676 0.873 1.00 25.14 H new ATOM 0 HG CYS A 34 -2.815 4.719 1.620 1.00 23.02 H new ATOM 504 N ASN A 35 -3.992 5.134 -2.747 1.00 71.34 N ATOM 505 CA ASN A 35 -3.027 5.313 -3.840 1.00 63.13 C ATOM 506 C ASN A 35 -1.628 5.614 -3.268 1.00 12.42 C ATOM 507 O ASN A 35 -0.666 4.987 -3.671 1.00 34.55 O ATOM 508 CB ASN A 35 -3.482 6.450 -4.803 1.00 63.12 C ATOM 509 CG ASN A 35 -2.479 6.793 -5.930 1.00 30.45 C ATOM 510 OD1 ASN A 35 -1.735 5.811 -6.432 1.00 71.12 O flip ATOM 511 ND2 ASN A 35 -2.388 7.946 -6.358 1.00 11.33 N flip ATOM 0 H ASN A 35 -4.764 5.800 -2.770 1.00 71.34 H new ATOM 0 HA ASN A 35 -2.980 4.387 -4.413 1.00 63.13 H new ATOM 0 HB2 ASN A 35 -4.431 6.163 -5.257 1.00 63.12 H new ATOM 0 HB3 ASN A 35 -3.668 7.350 -4.216 1.00 63.12 H new ATOM 0 HD21 ASN A 35 -2.967 8.685 -5.960 1.00 11.33 H new ATOM 0 HD22 ASN A 35 -1.733 8.161 -7.110 1.00 11.33 H new ATOM 518 N ALA A 36 -1.559 6.543 -2.295 1.00 31.43 N ATOM 519 CA ALA A 36 -0.282 7.006 -1.684 1.00 72.02 C ATOM 520 C ALA A 36 0.495 5.869 -0.974 1.00 13.42 C ATOM 521 O ALA A 36 1.717 5.759 -1.112 1.00 51.03 O ATOM 522 CB ALA A 36 -0.558 8.161 -0.705 1.00 25.01 C ATOM 0 H ALA A 36 -2.384 6.999 -1.905 1.00 31.43 H new ATOM 0 HA ALA A 36 0.354 7.356 -2.497 1.00 72.02 H new ATOM 0 HB1 ALA A 36 0.380 8.495 -0.262 1.00 25.01 H new ATOM 0 HB2 ALA A 36 -1.021 8.990 -1.241 1.00 25.01 H new ATOM 0 HB3 ALA A 36 -1.229 7.818 0.082 1.00 25.01 H new ATOM 528 N CYS A 37 -0.231 5.039 -0.200 1.00 33.24 N ATOM 529 CA CYS A 37 0.355 3.926 0.582 1.00 50.04 C ATOM 530 C CYS A 37 0.661 2.729 -0.333 1.00 73.44 C ATOM 531 O CYS A 37 1.658 2.032 -0.138 1.00 23.22 O ATOM 532 CB CYS A 37 -0.620 3.513 1.715 1.00 51.51 C ATOM 533 SG CYS A 37 -1.002 4.860 2.881 1.00 12.31 S ATOM 0 H CYS A 37 -1.243 5.119 -0.097 1.00 33.24 H new ATOM 0 HA CYS A 37 1.292 4.259 1.028 1.00 50.04 H new ATOM 0 HB2 CYS A 37 -1.549 3.155 1.270 1.00 51.51 H new ATOM 0 HB3 CYS A 37 -0.188 2.678 2.267 1.00 51.51 H new ATOM 0 HG CYS A 37 -1.817 5.703 2.319 1.00 12.31 H new ATOM 538 N GLY A 38 -0.215 2.510 -1.331 1.00 32.44 N ATOM 539 CA GLY A 38 -0.055 1.407 -2.287 1.00 34.22 C ATOM 540 C GLY A 38 1.053 1.656 -3.302 1.00 60.14 C ATOM 541 O GLY A 38 1.677 0.716 -3.779 1.00 63.40 O ATOM 0 H GLY A 38 -1.041 3.086 -1.494 1.00 32.44 H new ATOM 0 HA2 GLY A 38 0.160 0.488 -1.741 1.00 34.22 H new ATOM 0 HA3 GLY A 38 -0.996 1.252 -2.815 1.00 34.22 H new ATOM 545 N LEU A 39 1.277 2.942 -3.633 1.00 1.23 N ATOM 546 CA LEU A 39 2.353 3.383 -4.544 1.00 44.52 C ATOM 547 C LEU A 39 3.701 3.140 -3.852 1.00 21.34 C ATOM 548 O LEU A 39 4.587 2.493 -4.410 1.00 54.32 O ATOM 549 CB LEU A 39 2.156 4.898 -4.925 1.00 71.44 C ATOM 550 CG LEU A 39 2.327 5.262 -6.432 1.00 71.13 C ATOM 551 CD1 LEU A 39 1.897 6.717 -6.707 1.00 74.14 C ATOM 552 CD2 LEU A 39 3.770 5.007 -6.928 1.00 42.55 C ATOM 0 H LEU A 39 0.712 3.711 -3.273 1.00 1.23 H new ATOM 0 HA LEU A 39 2.325 2.814 -5.473 1.00 44.52 H new ATOM 0 HB2 LEU A 39 1.157 5.202 -4.611 1.00 71.44 H new ATOM 0 HB3 LEU A 39 2.866 5.491 -4.348 1.00 71.44 H new ATOM 0 HG LEU A 39 1.669 4.602 -6.997 1.00 71.13 H new ATOM 0 HD11 LEU A 39 2.028 6.941 -7.766 1.00 74.14 H new ATOM 0 HD12 LEU A 39 0.849 6.844 -6.436 1.00 74.14 H new ATOM 0 HD13 LEU A 39 2.510 7.396 -6.114 1.00 74.14 H new ATOM 0 HD21 LEU A 39 3.845 5.274 -7.982 1.00 42.55 H new ATOM 0 HD22 LEU A 39 4.466 5.614 -6.350 1.00 42.55 H new ATOM 0 HD23 LEU A 39 4.017 3.953 -6.802 1.00 42.55 H new ATOM 564 N TYR A 40 3.791 3.644 -2.603 1.00 72.25 N ATOM 565 CA TYR A 40 4.977 3.523 -1.736 1.00 64.12 C ATOM 566 C TYR A 40 5.382 2.045 -1.571 1.00 64.04 C ATOM 567 O TYR A 40 6.505 1.655 -1.916 1.00 51.54 O ATOM 568 CB TYR A 40 4.661 4.163 -0.341 1.00 32.45 C ATOM 569 CG TYR A 40 5.861 4.302 0.624 1.00 74.22 C ATOM 570 CD1 TYR A 40 6.435 3.191 1.266 1.00 23.22 C ATOM 571 CD2 TYR A 40 6.417 5.556 0.910 1.00 41.42 C ATOM 572 CE1 TYR A 40 7.508 3.330 2.132 1.00 34.42 C ATOM 573 CE2 TYR A 40 7.485 5.690 1.778 1.00 72.40 C ATOM 574 CZ TYR A 40 8.026 4.580 2.383 1.00 53.12 C ATOM 575 OH TYR A 40 9.093 4.724 3.244 1.00 42.23 O ATOM 0 H TYR A 40 3.026 4.155 -2.163 1.00 72.25 H new ATOM 0 HA TYR A 40 5.813 4.050 -2.196 1.00 64.12 H new ATOM 0 HB2 TYR A 40 4.234 5.153 -0.505 1.00 32.45 H new ATOM 0 HB3 TYR A 40 3.894 3.562 0.148 1.00 32.45 H new ATOM 0 HD1 TYR A 40 6.031 2.207 1.080 1.00 23.22 H new ATOM 0 HD2 TYR A 40 6.002 6.437 0.442 1.00 41.42 H new ATOM 0 HE1 TYR A 40 7.936 2.460 2.608 1.00 34.42 H new ATOM 0 HE2 TYR A 40 7.895 6.668 1.981 1.00 72.40 H new ATOM 0 HH TYR A 40 9.336 5.671 3.309 1.00 42.23 H new ATOM 585 N MET A 41 4.441 1.236 -1.059 1.00 51.35 N ATOM 586 CA MET A 41 4.715 -0.151 -0.660 1.00 23.32 C ATOM 587 C MET A 41 5.009 -1.053 -1.872 1.00 13.04 C ATOM 588 O MET A 41 5.813 -1.978 -1.770 1.00 64.03 O ATOM 589 CB MET A 41 3.541 -0.719 0.185 1.00 2.11 C ATOM 590 CG MET A 41 3.831 -2.084 0.822 1.00 3.23 C ATOM 591 SD MET A 41 2.642 -2.537 2.100 1.00 21.52 S ATOM 592 CE MET A 41 3.557 -3.788 3.002 1.00 35.13 C ATOM 0 H MET A 41 3.474 1.524 -0.911 1.00 51.35 H new ATOM 0 HA MET A 41 5.614 -0.142 -0.043 1.00 23.32 H new ATOM 0 HB2 MET A 41 3.297 -0.007 0.973 1.00 2.11 H new ATOM 0 HB3 MET A 41 2.659 -0.806 -0.450 1.00 2.11 H new ATOM 0 HG2 MET A 41 3.829 -2.848 0.045 1.00 3.23 H new ATOM 0 HG3 MET A 41 4.832 -2.071 1.254 1.00 3.23 H new ATOM 0 HE1 MET A 41 2.956 -4.694 3.078 1.00 35.13 H new ATOM 0 HE2 MET A 41 4.485 -4.011 2.475 1.00 35.13 H new ATOM 0 HE3 MET A 41 3.787 -3.420 4.002 1.00 35.13 H new ATOM 602 N LYS A 42 4.376 -0.774 -3.029 1.00 44.35 N ATOM 603 CA LYS A 42 4.609 -1.575 -4.248 1.00 61.45 C ATOM 604 C LYS A 42 5.961 -1.212 -4.903 1.00 42.13 C ATOM 605 O LYS A 42 6.630 -2.083 -5.472 1.00 22.14 O ATOM 606 CB LYS A 42 3.442 -1.434 -5.267 1.00 72.30 C ATOM 607 CG LYS A 42 3.467 -2.517 -6.373 1.00 14.24 C ATOM 608 CD LYS A 42 3.238 -3.952 -5.810 1.00 12.45 C ATOM 609 CE LYS A 42 3.679 -5.056 -6.789 1.00 71.41 C ATOM 610 NZ LYS A 42 2.991 -4.970 -8.101 1.00 62.10 N ATOM 0 H LYS A 42 3.709 -0.011 -3.145 1.00 44.35 H new ATOM 0 HA LYS A 42 4.649 -2.621 -3.942 1.00 61.45 H new ATOM 0 HB2 LYS A 42 2.493 -1.490 -4.734 1.00 72.30 H new ATOM 0 HB3 LYS A 42 3.489 -0.449 -5.731 1.00 72.30 H new ATOM 0 HG2 LYS A 42 2.698 -2.294 -7.113 1.00 14.24 H new ATOM 0 HG3 LYS A 42 4.426 -2.482 -6.890 1.00 14.24 H new ATOM 0 HD2 LYS A 42 3.787 -4.062 -4.875 1.00 12.45 H new ATOM 0 HD3 LYS A 42 2.181 -4.081 -5.576 1.00 12.45 H new ATOM 0 HE2 LYS A 42 4.756 -4.989 -6.944 1.00 71.41 H new ATOM 0 HE3 LYS A 42 3.481 -6.031 -6.343 1.00 71.41 H new ATOM 0 HZ1 LYS A 42 3.301 -5.756 -8.707 1.00 62.10 H new ATOM 0 HZ2 LYS A 42 1.962 -5.027 -7.958 1.00 62.10 H new ATOM 0 HZ3 LYS A 42 3.227 -4.066 -8.558 1.00 62.10 H new ATOM 624 N LEU A 43 6.355 0.077 -4.808 1.00 1.05 N ATOM 625 CA LEU A 43 7.682 0.548 -5.265 1.00 74.32 C ATOM 626 C LEU A 43 8.803 -0.146 -4.475 1.00 45.20 C ATOM 627 O LEU A 43 9.759 -0.667 -5.055 1.00 73.44 O ATOM 628 CB LEU A 43 7.823 2.096 -5.105 1.00 2.32 C ATOM 629 CG LEU A 43 7.139 2.981 -6.194 1.00 33.01 C ATOM 630 CD1 LEU A 43 7.347 4.484 -5.887 1.00 73.02 C ATOM 631 CD2 LEU A 43 7.649 2.621 -7.609 1.00 43.50 C ATOM 0 H LEU A 43 5.769 0.814 -4.416 1.00 1.05 H new ATOM 0 HA LEU A 43 7.770 0.296 -6.322 1.00 74.32 H new ATOM 0 HB2 LEU A 43 7.415 2.376 -4.134 1.00 2.32 H new ATOM 0 HB3 LEU A 43 8.885 2.340 -5.086 1.00 2.32 H new ATOM 0 HG LEU A 43 6.068 2.778 -6.171 1.00 33.01 H new ATOM 0 HD11 LEU A 43 6.863 5.083 -6.658 1.00 73.02 H new ATOM 0 HD12 LEU A 43 6.911 4.721 -4.916 1.00 73.02 H new ATOM 0 HD13 LEU A 43 8.414 4.708 -5.870 1.00 73.02 H new ATOM 0 HD21 LEU A 43 7.155 3.254 -8.346 1.00 43.50 H new ATOM 0 HD22 LEU A 43 8.726 2.780 -7.659 1.00 43.50 H new ATOM 0 HD23 LEU A 43 7.426 1.575 -7.821 1.00 43.50 H new ATOM 643 N HIS A 44 8.653 -0.151 -3.145 1.00 52.33 N ATOM 644 CA HIS A 44 9.716 -0.567 -2.218 1.00 62.34 C ATOM 645 C HIS A 44 9.488 -2.015 -1.753 1.00 4.13 C ATOM 646 O HIS A 44 10.204 -2.928 -2.182 1.00 51.32 O ATOM 647 CB HIS A 44 9.788 0.437 -1.029 1.00 43.01 C ATOM 648 CG HIS A 44 9.964 1.871 -1.487 1.00 2.10 C ATOM 649 ND1 HIS A 44 11.000 2.269 -2.305 1.00 12.15 N ATOM 650 CD2 HIS A 44 9.189 2.973 -1.321 1.00 4.23 C ATOM 651 CE1 HIS A 44 10.850 3.538 -2.625 1.00 70.52 C ATOM 652 NE2 HIS A 44 9.761 3.992 -2.038 1.00 23.10 N ATOM 0 H HIS A 44 7.791 0.133 -2.679 1.00 52.33 H new ATOM 0 HA HIS A 44 10.680 -0.550 -2.727 1.00 62.34 H new ATOM 0 HB2 HIS A 44 8.877 0.358 -0.436 1.00 43.01 H new ATOM 0 HB3 HIS A 44 10.617 0.163 -0.377 1.00 43.01 H new ATOM 0 HD2 HIS A 44 8.286 3.036 -0.731 1.00 4.23 H new ATOM 0 HE1 HIS A 44 11.509 4.110 -3.261 1.00 70.52 H new ATOM 0 HE2 HIS A 44 9.403 4.945 -2.106 1.00 23.10 H new ATOM 661 N GLY A 45 8.475 -2.220 -0.911 1.00 15.31 N ATOM 662 CA GLY A 45 8.195 -3.531 -0.311 1.00 50.23 C ATOM 663 C GLY A 45 7.624 -3.383 1.085 1.00 21.32 C ATOM 664 O GLY A 45 6.756 -4.159 1.504 1.00 55.33 O ATOM 0 H GLY A 45 7.826 -1.487 -0.624 1.00 15.31 H new ATOM 0 HA2 GLY A 45 7.492 -4.078 -0.938 1.00 50.23 H new ATOM 0 HA3 GLY A 45 9.112 -4.119 -0.272 1.00 50.23 H new ATOM 668 N VAL A 46 8.132 -2.375 1.809 1.00 24.21 N ATOM 669 CA VAL A 46 7.673 -2.016 3.161 1.00 3.11 C ATOM 670 C VAL A 46 6.529 -0.977 3.073 1.00 2.02 C ATOM 671 O VAL A 46 6.483 -0.202 2.101 1.00 71.52 O ATOM 672 CB VAL A 46 8.865 -1.459 4.028 1.00 73.21 C ATOM 673 CG1 VAL A 46 9.961 -2.538 4.232 1.00 63.40 C ATOM 674 CG2 VAL A 46 9.464 -0.157 3.427 1.00 1.32 C ATOM 0 H VAL A 46 8.884 -1.777 1.468 1.00 24.21 H new ATOM 0 HA VAL A 46 7.294 -2.914 3.650 1.00 3.11 H new ATOM 0 HB VAL A 46 8.458 -1.203 5.006 1.00 73.21 H new ATOM 0 HG11 VAL A 46 10.771 -2.125 4.834 1.00 63.40 H new ATOM 0 HG12 VAL A 46 9.532 -3.400 4.743 1.00 63.40 H new ATOM 0 HG13 VAL A 46 10.351 -2.848 3.263 1.00 63.40 H new ATOM 0 HG21 VAL A 46 10.282 0.191 4.057 1.00 1.32 H new ATOM 0 HG22 VAL A 46 9.839 -0.358 2.423 1.00 1.32 H new ATOM 0 HG23 VAL A 46 8.691 0.610 3.379 1.00 1.32 H new ATOM 684 N PRO A 47 5.583 -0.929 4.079 1.00 23.14 N ATOM 685 CA PRO A 47 4.423 0.000 4.043 1.00 40.14 C ATOM 686 C PRO A 47 4.843 1.458 4.286 1.00 11.33 C ATOM 687 O PRO A 47 6.023 1.744 4.527 1.00 2.23 O ATOM 688 CB PRO A 47 3.514 -0.531 5.178 1.00 14.31 C ATOM 689 CG PRO A 47 4.460 -1.135 6.166 1.00 21.22 C ATOM 690 CD PRO A 47 5.583 -1.737 5.342 1.00 11.45 C ATOM 0 HA PRO A 47 3.928 0.020 3.072 1.00 40.14 H new ATOM 0 HB2 PRO A 47 2.931 0.272 5.628 1.00 14.31 H new ATOM 0 HB3 PRO A 47 2.805 -1.270 4.805 1.00 14.31 H new ATOM 0 HG2 PRO A 47 4.841 -0.381 6.855 1.00 21.22 H new ATOM 0 HG3 PRO A 47 3.964 -1.896 6.768 1.00 21.22 H new ATOM 0 HD2 PRO A 47 6.539 -1.667 5.860 1.00 11.45 H new ATOM 0 HD3 PRO A 47 5.407 -2.793 5.139 1.00 11.45 H new ATOM 698 N ARG A 48 3.867 2.369 4.239 1.00 62.42 N ATOM 699 CA ARG A 48 4.108 3.808 4.406 1.00 4.23 C ATOM 700 C ARG A 48 4.040 4.146 5.921 1.00 30.02 C ATOM 701 O ARG A 48 2.944 4.244 6.478 1.00 24.43 O ATOM 702 CB ARG A 48 3.075 4.602 3.563 1.00 15.23 C ATOM 703 CG ARG A 48 3.413 6.090 3.382 1.00 73.41 C ATOM 704 CD ARG A 48 2.403 6.822 2.490 1.00 3.20 C ATOM 705 NE ARG A 48 2.770 8.241 2.336 1.00 32.44 N ATOM 706 CZ ARG A 48 3.002 8.872 1.174 1.00 1.33 C ATOM 707 NH1 ARG A 48 2.920 8.233 0.009 1.00 1.31 N ATOM 708 NH2 ARG A 48 3.347 10.151 1.188 1.00 14.34 N ATOM 0 H ARG A 48 2.887 2.131 4.084 1.00 62.42 H new ATOM 0 HA ARG A 48 5.097 4.092 4.046 1.00 4.23 H new ATOM 0 HB2 ARG A 48 2.993 4.138 2.580 1.00 15.23 H new ATOM 0 HB3 ARG A 48 2.097 4.519 4.037 1.00 15.23 H new ATOM 0 HG2 ARG A 48 3.445 6.572 4.359 1.00 73.41 H new ATOM 0 HG3 ARG A 48 4.409 6.182 2.948 1.00 73.41 H new ATOM 0 HD2 ARG A 48 2.363 6.344 1.511 1.00 3.20 H new ATOM 0 HD3 ARG A 48 1.406 6.745 2.923 1.00 3.20 H new ATOM 0 HE ARG A 48 2.855 8.793 3.189 1.00 32.44 H new ATOM 0 HH11 ARG A 48 2.676 7.243 -0.013 1.00 1.31 H new ATOM 0 HH12 ARG A 48 3.101 8.734 -0.861 1.00 1.31 H new ATOM 0 HH21 ARG A 48 3.434 10.646 2.076 1.00 14.34 H new ATOM 0 HH22 ARG A 48 3.526 10.641 0.311 1.00 14.34 H new ATOM 722 N PRO A 49 5.215 4.310 6.616 1.00 74.33 N ATOM 723 CA PRO A 49 5.278 4.265 8.095 1.00 15.52 C ATOM 724 C PRO A 49 4.773 5.556 8.789 1.00 0.12 C ATOM 725 O PRO A 49 5.360 6.637 8.649 1.00 13.23 O ATOM 726 CB PRO A 49 6.780 4.005 8.362 1.00 50.32 C ATOM 727 CG PRO A 49 7.500 4.653 7.218 1.00 41.22 C ATOM 728 CD PRO A 49 6.562 4.589 6.021 1.00 71.12 C ATOM 0 HA PRO A 49 4.618 3.503 8.510 1.00 15.52 H new ATOM 0 HB2 PRO A 49 7.090 4.432 9.315 1.00 50.32 H new ATOM 0 HB3 PRO A 49 6.993 2.937 8.407 1.00 50.32 H new ATOM 0 HG2 PRO A 49 7.755 5.686 7.456 1.00 41.22 H new ATOM 0 HG3 PRO A 49 8.435 4.135 7.005 1.00 41.22 H new ATOM 0 HD2 PRO A 49 6.564 5.526 5.464 1.00 71.12 H new ATOM 0 HD3 PRO A 49 6.859 3.804 5.325 1.00 71.12 H new ATOM 736 N LEU A 50 3.655 5.417 9.520 1.00 55.13 N ATOM 737 CA LEU A 50 3.129 6.466 10.422 1.00 63.23 C ATOM 738 C LEU A 50 3.821 6.398 11.791 1.00 15.32 C ATOM 739 O LEU A 50 3.927 7.415 12.491 1.00 41.41 O ATOM 740 CB LEU A 50 1.600 6.311 10.632 1.00 73.02 C ATOM 741 CG LEU A 50 0.692 6.470 9.376 1.00 35.21 C ATOM 742 CD1 LEU A 50 -0.796 6.387 9.782 1.00 42.23 C ATOM 743 CD2 LEU A 50 0.995 7.779 8.608 1.00 12.02 C ATOM 0 H LEU A 50 3.085 4.571 9.505 1.00 55.13 H new ATOM 0 HA LEU A 50 3.332 7.428 9.951 1.00 63.23 H new ATOM 0 HB2 LEU A 50 1.415 5.326 11.060 1.00 73.02 H new ATOM 0 HB3 LEU A 50 1.284 7.045 11.373 1.00 73.02 H new ATOM 0 HG LEU A 50 0.912 5.649 8.694 1.00 35.21 H new ATOM 0 HD11 LEU A 50 -1.422 6.499 8.896 1.00 42.23 H new ATOM 0 HD12 LEU A 50 -0.993 5.420 10.245 1.00 42.23 H new ATOM 0 HD13 LEU A 50 -1.025 7.183 10.491 1.00 42.23 H new ATOM 0 HD21 LEU A 50 0.340 7.851 7.739 1.00 12.02 H new ATOM 0 HD22 LEU A 50 0.824 8.633 9.263 1.00 12.02 H new ATOM 0 HD23 LEU A 50 2.034 7.776 8.280 1.00 12.02 H new