USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 303 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: C 27 CYS SG : rot 152:sc= 1.9 USER MOD Set 1.2: C 30 CYS SG : rot -53:sc= 0.6 USER MOD Set 1.3: C 53 CYS SG : rot -133:sc= 0.998 USER MOD Set 1.4: C 56 CYS SG : rot 142:sc= -0.0898 USER MOD Set 2.1: C 28 THR OG1 : rot 64:sc= 0.127 USER MOD Set 2.2: C 29 HIS :FLIP no HD1:sc= 0.135 F(o=-0.31,f=0.26) USER MOD Set 3.1: C 15 CYS SG : rot -160:sc= 1.02 USER MOD Set 3.2: C 18 CYS SG : rot -70:sc= 0.929 USER MOD Set 3.3: C 35 HIS : no HD1:sc= 0.0583 K(o=0.3,f=-1.6) USER MOD Set 3.4: C 38 CYS SG : rot -160:sc= -1.7! USER MOD Single : C 22 THR OG1 : rot 180:sc= 0 USER MOD Single : C 39 HIS : no HD1:sc= -0.592 X(o=-0.59,f=-0.93) USER MOD Single : C 44 THR OG1 : rot -160:sc= 0 USER MOD Single : C 45 SER OG : rot 180:sc= 0.0166 USER MOD Single : C 49 THR OG1 : rot 180:sc= 0 USER MOD Single : C 55 SER OG : rot 180:sc= 0.00944 USER MOD Single : C 57 SER OG : rot -33:sc= 0.671 USER MOD ----------------------------------------------------------------- ATOM 167 N ARG C 14 8.820 0.167 -0.485 1.00 1.06 N ATOM 168 CA ARG C 14 8.998 1.446 -1.153 1.00 0.77 C ATOM 169 C ARG C 14 7.698 1.869 -1.820 1.00 0.65 C ATOM 170 O ARG C 14 7.105 1.108 -2.585 1.00 0.73 O ATOM 171 CB ARG C 14 10.127 1.370 -2.185 1.00 0.75 C ATOM 172 CG ARG C 14 10.491 2.719 -2.787 1.00 1.01 C ATOM 173 CD ARG C 14 11.691 2.617 -3.716 1.00 1.12 C ATOM 174 NE ARG C 14 12.886 2.141 -3.023 1.00 1.74 N ATOM 175 CZ ARG C 14 14.119 2.221 -3.518 1.00 2.20 C ATOM 176 NH1 ARG C 14 14.333 2.795 -4.696 1.00 2.19 N ATOM 177 NH2 ARG C 14 15.140 1.732 -2.830 1.00 3.18 N ATOM 0 HA ARG C 14 9.272 2.191 -0.406 1.00 0.77 H new ATOM 0 HB2 ARG C 14 11.011 0.941 -1.714 1.00 0.75 H new ATOM 0 HB3 ARG C 14 9.832 0.692 -2.985 1.00 0.75 H new ATOM 0 HG2 ARG C 14 9.637 3.114 -3.338 1.00 1.01 H new ATOM 0 HG3 ARG C 14 10.709 3.427 -1.987 1.00 1.01 H new ATOM 0 HD2 ARG C 14 11.456 1.941 -4.538 1.00 1.12 H new ATOM 0 HD3 ARG C 14 11.893 3.594 -4.155 1.00 1.12 H new ATOM 0 HE ARG C 14 12.768 1.721 -2.101 1.00 1.74 H new ATOM 0 HH11 ARG C 14 13.550 3.178 -5.227 1.00 2.19 H new ATOM 0 HH12 ARG C 14 15.280 2.853 -5.070 1.00 2.19 H new ATOM 0 HH21 ARG C 14 14.981 1.295 -1.922 1.00 3.18 H new ATOM 0 HH22 ARG C 14 16.085 1.793 -3.208 1.00 3.18 H new ATOM 191 N CYS C 15 7.262 3.078 -1.518 1.00 0.53 N ATOM 192 CA CYS C 15 6.024 3.619 -2.051 1.00 0.46 C ATOM 193 C CYS C 15 6.265 4.196 -3.444 1.00 0.42 C ATOM 194 O CYS C 15 6.826 5.282 -3.591 1.00 0.40 O ATOM 195 CB CYS C 15 5.521 4.680 -1.070 1.00 0.46 C ATOM 196 SG CYS C 15 4.219 5.786 -1.654 1.00 0.48 S ATOM 0 H CYS C 15 7.758 3.715 -0.894 1.00 0.53 H new ATOM 0 HA CYS C 15 5.267 2.842 -2.158 1.00 0.46 H new ATOM 0 HB2 CYS C 15 5.158 4.171 -0.177 1.00 0.46 H new ATOM 0 HB3 CYS C 15 6.372 5.290 -0.765 1.00 0.46 H new ATOM 0 HG CYS C 15 4.190 6.853 -0.911 1.00 0.48 H new ATOM 201 N GLY C 16 5.815 3.468 -4.463 1.00 0.56 N ATOM 202 CA GLY C 16 6.108 3.829 -5.841 1.00 0.65 C ATOM 203 C GLY C 16 5.329 5.035 -6.326 1.00 0.54 C ATOM 204 O GLY C 16 5.585 5.550 -7.414 1.00 0.61 O ATOM 0 H GLY C 16 5.248 2.627 -4.357 1.00 0.56 H new ATOM 0 HA2 GLY C 16 7.175 4.032 -5.937 1.00 0.65 H new ATOM 0 HA3 GLY C 16 5.886 2.979 -6.486 1.00 0.65 H new ATOM 208 N VAL C 17 4.381 5.490 -5.522 1.00 0.52 N ATOM 209 CA VAL C 17 3.580 6.652 -5.874 1.00 0.65 C ATOM 210 C VAL C 17 4.418 7.927 -5.786 1.00 0.66 C ATOM 211 O VAL C 17 4.182 8.893 -6.511 1.00 0.86 O ATOM 212 CB VAL C 17 2.345 6.780 -4.963 1.00 0.78 C ATOM 213 CG1 VAL C 17 1.466 7.938 -5.404 1.00 1.04 C ATOM 214 CG2 VAL C 17 1.552 5.482 -4.950 1.00 0.94 C ATOM 0 H VAL C 17 4.147 5.072 -4.621 1.00 0.52 H new ATOM 0 HA VAL C 17 3.238 6.516 -6.900 1.00 0.65 H new ATOM 0 HB VAL C 17 2.691 6.982 -3.949 1.00 0.78 H new ATOM 0 HG11 VAL C 17 0.600 8.009 -4.746 1.00 1.04 H new ATOM 0 HG12 VAL C 17 2.035 8.866 -5.355 1.00 1.04 H new ATOM 0 HG13 VAL C 17 1.131 7.771 -6.428 1.00 1.04 H new ATOM 0 HG21 VAL C 17 0.683 5.593 -4.301 1.00 0.94 H new ATOM 0 HG22 VAL C 17 1.221 5.248 -5.962 1.00 0.94 H new ATOM 0 HG23 VAL C 17 2.182 4.674 -4.578 1.00 0.94 H new ATOM 224 N CYS C 18 5.403 7.922 -4.900 1.00 0.55 N ATOM 225 CA CYS C 18 6.290 9.066 -4.755 1.00 0.70 C ATOM 226 C CYS C 18 7.738 8.659 -5.025 1.00 0.68 C ATOM 227 O CYS C 18 8.523 9.436 -5.569 1.00 0.84 O ATOM 228 CB CYS C 18 6.152 9.678 -3.356 1.00 0.82 C ATOM 229 SG CYS C 18 6.646 8.575 -2.014 1.00 0.82 S ATOM 0 H CYS C 18 5.607 7.143 -4.274 1.00 0.55 H new ATOM 0 HA CYS C 18 6.004 9.820 -5.489 1.00 0.70 H new ATOM 0 HB2 CYS C 18 6.755 10.585 -3.307 1.00 0.82 H new ATOM 0 HB3 CYS C 18 5.115 9.977 -3.203 1.00 0.82 H new ATOM 0 HG CYS C 18 5.783 7.609 -1.906 1.00 0.82 H new ATOM 234 N GLY C 19 8.081 7.429 -4.652 1.00 0.60 N ATOM 235 CA GLY C 19 9.428 6.932 -4.856 1.00 0.67 C ATOM 236 C GLY C 19 10.148 6.704 -3.545 1.00 0.68 C ATOM 237 O GLY C 19 11.195 6.058 -3.497 1.00 0.77 O ATOM 0 H GLY C 19 7.445 6.765 -4.210 1.00 0.60 H new ATOM 0 HA2 GLY C 19 9.390 5.998 -5.417 1.00 0.67 H new ATOM 0 HA3 GLY C 19 9.990 7.644 -5.460 1.00 0.67 H new ATOM 241 N ASP C 20 9.571 7.229 -2.475 1.00 0.70 N ATOM 242 CA ASP C 20 10.155 7.117 -1.145 1.00 0.70 C ATOM 243 C ASP C 20 9.547 5.941 -0.383 1.00 0.52 C ATOM 244 O ASP C 20 8.410 5.547 -0.644 1.00 0.44 O ATOM 245 CB ASP C 20 9.935 8.423 -0.378 1.00 0.80 C ATOM 246 CG ASP C 20 10.317 8.312 1.080 1.00 1.30 C ATOM 247 OD1 ASP C 20 11.523 8.386 1.393 1.00 1.40 O ATOM 248 OD2 ASP C 20 9.413 8.144 1.919 1.00 2.10 O ATOM 0 H ASP C 20 8.690 7.742 -2.502 1.00 0.70 H new ATOM 0 HA ASP C 20 11.225 6.935 -1.244 1.00 0.70 H new ATOM 0 HB2 ASP C 20 10.520 9.216 -0.844 1.00 0.80 H new ATOM 0 HB3 ASP C 20 8.887 8.713 -0.454 1.00 0.80 H new ATOM 253 N GLY C 21 10.305 5.375 0.546 1.00 0.55 N ATOM 254 CA GLY C 21 9.819 4.242 1.309 1.00 0.51 C ATOM 255 C GLY C 21 10.035 4.393 2.802 1.00 0.45 C ATOM 256 O GLY C 21 9.924 3.415 3.545 1.00 0.51 O ATOM 0 H GLY C 21 11.248 5.680 0.785 1.00 0.55 H new ATOM 0 HA2 GLY C 21 8.755 4.110 1.114 1.00 0.51 H new ATOM 0 HA3 GLY C 21 10.321 3.338 0.965 1.00 0.51 H new ATOM 260 N THR C 22 10.352 5.603 3.250 1.00 0.44 N ATOM 261 CA THR C 22 10.549 5.846 4.672 1.00 0.46 C ATOM 262 C THR C 22 9.198 6.044 5.358 1.00 0.39 C ATOM 263 O THR C 22 8.314 6.720 4.818 1.00 0.41 O ATOM 264 CB THR C 22 11.487 7.053 4.950 1.00 0.60 C ATOM 265 OG1 THR C 22 11.877 7.056 6.330 1.00 1.06 O ATOM 266 CG2 THR C 22 10.824 8.382 4.622 1.00 0.90 C ATOM 0 H THR C 22 10.477 6.422 2.655 1.00 0.44 H new ATOM 0 HA THR C 22 11.043 4.967 5.086 1.00 0.46 H new ATOM 0 HB THR C 22 12.359 6.941 4.305 1.00 0.60 H new ATOM 0 HG1 THR C 22 12.470 7.818 6.501 1.00 1.06 H new ATOM 0 HG21 THR C 22 11.517 9.196 4.832 1.00 0.90 H new ATOM 0 HG22 THR C 22 10.550 8.402 3.567 1.00 0.90 H new ATOM 0 HG23 THR C 22 9.928 8.502 5.231 1.00 0.90 H new ATOM 274 N ASP C 23 9.034 5.421 6.526 1.00 0.41 N ATOM 275 CA ASP C 23 7.766 5.455 7.260 1.00 0.45 C ATOM 276 C ASP C 23 6.640 4.972 6.353 1.00 0.38 C ATOM 277 O ASP C 23 5.595 5.610 6.216 1.00 0.42 O ATOM 278 CB ASP C 23 7.479 6.867 7.789 1.00 0.59 C ATOM 279 CG ASP C 23 6.260 6.925 8.691 1.00 1.39 C ATOM 280 OD1 ASP C 23 6.175 6.117 9.643 1.00 1.75 O ATOM 281 OD2 ASP C 23 5.377 7.774 8.449 1.00 2.23 O ATOM 0 H ASP C 23 9.768 4.883 6.987 1.00 0.41 H new ATOM 0 HA ASP C 23 7.835 4.790 8.121 1.00 0.45 H new ATOM 0 HB2 ASP C 23 8.349 7.227 8.339 1.00 0.59 H new ATOM 0 HB3 ASP C 23 7.333 7.542 6.946 1.00 0.59 H new ATOM 286 N VAL C 24 6.869 3.833 5.729 1.00 0.33 N ATOM 287 CA VAL C 24 5.942 3.310 4.750 1.00 0.31 C ATOM 288 C VAL C 24 4.897 2.431 5.436 1.00 0.32 C ATOM 289 O VAL C 24 5.215 1.654 6.339 1.00 0.39 O ATOM 290 CB VAL C 24 6.700 2.536 3.643 1.00 0.36 C ATOM 291 CG1 VAL C 24 7.136 1.152 4.106 1.00 1.14 C ATOM 292 CG2 VAL C 24 5.877 2.463 2.376 1.00 1.16 C ATOM 0 H VAL C 24 7.693 3.252 5.885 1.00 0.33 H new ATOM 0 HA VAL C 24 5.422 4.140 4.271 1.00 0.31 H new ATOM 0 HB VAL C 24 7.611 3.093 3.422 1.00 0.36 H new ATOM 0 HG11 VAL C 24 7.663 0.647 3.297 1.00 1.14 H new ATOM 0 HG12 VAL C 24 7.798 1.248 4.966 1.00 1.14 H new ATOM 0 HG13 VAL C 24 6.259 0.569 4.387 1.00 1.14 H new ATOM 0 HG21 VAL C 24 6.431 1.915 1.614 1.00 1.16 H new ATOM 0 HG22 VAL C 24 4.937 1.950 2.581 1.00 1.16 H new ATOM 0 HG23 VAL C 24 5.669 3.472 2.019 1.00 1.16 H new ATOM 302 N LEU C 25 3.646 2.590 5.036 1.00 0.29 N ATOM 303 CA LEU C 25 2.546 1.882 5.670 1.00 0.30 C ATOM 304 C LEU C 25 2.385 0.494 5.071 1.00 0.30 C ATOM 305 O LEU C 25 2.700 0.272 3.899 1.00 0.34 O ATOM 306 CB LEU C 25 1.246 2.680 5.527 1.00 0.31 C ATOM 307 CG LEU C 25 1.245 4.050 6.208 1.00 0.37 C ATOM 308 CD1 LEU C 25 -0.055 4.776 5.923 1.00 0.39 C ATOM 309 CD2 LEU C 25 1.454 3.909 7.709 1.00 0.48 C ATOM 0 H LEU C 25 3.366 3.206 4.272 1.00 0.29 H new ATOM 0 HA LEU C 25 2.773 1.773 6.730 1.00 0.30 H new ATOM 0 HB2 LEU C 25 1.039 2.819 4.466 1.00 0.31 H new ATOM 0 HB3 LEU C 25 0.428 2.088 5.937 1.00 0.31 H new ATOM 0 HG LEU C 25 2.071 4.635 5.803 1.00 0.37 H new ATOM 0 HD11 LEU C 25 -0.043 5.749 6.413 1.00 0.39 H new ATOM 0 HD12 LEU C 25 -0.167 4.913 4.847 1.00 0.39 H new ATOM 0 HD13 LEU C 25 -0.891 4.189 6.303 1.00 0.39 H new ATOM 0 HD21 LEU C 25 1.450 4.896 8.171 1.00 0.48 H new ATOM 0 HD22 LEU C 25 0.651 3.306 8.133 1.00 0.48 H new ATOM 0 HD23 LEU C 25 2.411 3.424 7.899 1.00 0.48 H new ATOM 321 N ARG C 26 1.911 -0.438 5.886 1.00 0.31 N ATOM 322 CA ARG C 26 1.739 -1.818 5.461 1.00 0.33 C ATOM 323 C ARG C 26 0.269 -2.210 5.508 1.00 0.29 C ATOM 324 O ARG C 26 -0.409 -1.984 6.511 1.00 0.35 O ATOM 325 CB ARG C 26 2.549 -2.759 6.360 1.00 0.42 C ATOM 326 CG ARG C 26 4.050 -2.522 6.310 1.00 0.98 C ATOM 327 CD ARG C 26 4.621 -2.803 4.928 1.00 0.95 C ATOM 328 NE ARG C 26 4.415 -4.193 4.517 1.00 1.64 N ATOM 329 CZ ARG C 26 4.937 -4.730 3.415 1.00 2.21 C ATOM 330 NH1 ARG C 26 5.717 -4.006 2.624 1.00 2.24 N ATOM 331 NH2 ARG C 26 4.690 -5.998 3.113 1.00 3.18 N ATOM 0 H ARG C 26 1.637 -0.260 6.852 1.00 0.31 H new ATOM 0 HA ARG C 26 2.099 -1.905 4.436 1.00 0.33 H new ATOM 0 HB2 ARG C 26 2.208 -2.645 7.389 1.00 0.42 H new ATOM 0 HB3 ARG C 26 2.344 -3.789 6.068 1.00 0.42 H new ATOM 0 HG2 ARG C 26 4.265 -1.490 6.589 1.00 0.98 H new ATOM 0 HG3 ARG C 26 4.543 -3.160 7.044 1.00 0.98 H new ATOM 0 HD2 ARG C 26 4.154 -2.138 4.202 1.00 0.95 H new ATOM 0 HD3 ARG C 26 5.688 -2.579 4.925 1.00 0.95 H new ATOM 0 HE ARG C 26 3.836 -4.787 5.111 1.00 1.64 H new ATOM 0 HH11 ARG C 26 5.919 -3.034 2.858 1.00 2.24 H new ATOM 0 HH12 ARG C 26 6.115 -4.421 1.781 1.00 2.24 H new ATOM 0 HH21 ARG C 26 4.100 -6.562 3.725 1.00 3.18 H new ATOM 0 HH22 ARG C 26 5.090 -6.409 2.269 1.00 3.18 H new ATOM 345 N CYS C 27 -0.218 -2.781 4.413 1.00 0.29 N ATOM 346 CA CYS C 27 -1.592 -3.257 4.346 1.00 0.24 C ATOM 347 C CYS C 27 -1.789 -4.408 5.332 1.00 0.24 C ATOM 348 O CYS C 27 -0.903 -5.239 5.503 1.00 0.30 O ATOM 349 CB CYS C 27 -1.919 -3.715 2.916 1.00 0.29 C ATOM 350 SG CYS C 27 -3.689 -3.894 2.584 1.00 0.37 S ATOM 0 H CYS C 27 0.320 -2.925 3.559 1.00 0.29 H new ATOM 0 HA CYS C 27 -2.267 -2.445 4.614 1.00 0.24 H new ATOM 0 HB2 CYS C 27 -1.499 -2.998 2.211 1.00 0.29 H new ATOM 0 HB3 CYS C 27 -1.427 -4.670 2.730 1.00 0.29 H new ATOM 0 HG CYS C 27 -3.916 -3.689 1.321 1.00 0.37 H new ATOM 355 N THR C 28 -2.936 -4.437 5.997 1.00 0.25 N ATOM 356 CA THR C 28 -3.230 -5.497 6.954 1.00 0.31 C ATOM 357 C THR C 28 -3.905 -6.683 6.276 1.00 0.33 C ATOM 358 O THR C 28 -3.906 -7.796 6.800 1.00 0.44 O ATOM 359 CB THR C 28 -4.133 -4.990 8.093 1.00 0.39 C ATOM 360 OG1 THR C 28 -5.321 -4.398 7.551 1.00 0.75 O ATOM 361 CG2 THR C 28 -3.403 -3.973 8.955 1.00 0.72 C ATOM 0 H THR C 28 -3.676 -3.742 5.893 1.00 0.25 H new ATOM 0 HA THR C 28 -2.275 -5.818 7.371 1.00 0.31 H new ATOM 0 HB THR C 28 -4.403 -5.842 8.717 1.00 0.39 H new ATOM 0 HG1 THR C 28 -5.839 -5.081 7.075 1.00 0.75 H new ATOM 0 HG21 THR C 28 -4.063 -3.631 9.752 1.00 0.72 H new ATOM 0 HG22 THR C 28 -2.517 -4.435 9.391 1.00 0.72 H new ATOM 0 HG23 THR C 28 -3.105 -3.123 8.341 1.00 0.72 H new ATOM 369 N HIS C 29 -4.483 -6.437 5.105 1.00 0.31 N ATOM 370 CA HIS C 29 -5.198 -7.481 4.376 1.00 0.36 C ATOM 371 C HIS C 29 -4.290 -8.163 3.363 1.00 0.34 C ATOM 372 O HIS C 29 -4.548 -9.288 2.941 1.00 0.40 O ATOM 373 CB HIS C 29 -6.431 -6.905 3.672 1.00 0.41 C ATOM 374 CG HIS C 29 -7.550 -6.551 4.605 1.00 0.68 C ATOM 375 ND1 HIS C 29 -7.596 -5.687 5.644 1.00 0.91 N flip ATOM 376 CD2 HIS C 29 -8.805 -7.110 4.521 1.00 1.16 C flip ATOM 377 CE1 HIS C 29 -8.863 -5.738 6.167 1.00 1.23 C flip ATOM 378 NE2 HIS C 29 -9.573 -6.604 5.468 1.00 1.43 N flip ATOM 0 H HIS C 29 -4.471 -5.529 4.641 1.00 0.31 H new ATOM 0 HA HIS C 29 -5.524 -8.226 5.102 1.00 0.36 H new ATOM 0 HB2 HIS C 29 -6.138 -6.014 3.117 1.00 0.41 H new ATOM 0 HB3 HIS C 29 -6.794 -7.630 2.943 1.00 0.41 H new ATOM 0 HD2 HIS C 29 -9.113 -7.847 3.794 1.00 1.16 H new ATOM 0 HE1 HIS C 29 -9.220 -5.165 7.010 1.00 1.23 H new ATOM 0 HE2 HIS C 29 -10.551 -6.842 5.632 1.00 1.43 H new ATOM 387 N CYS C 30 -3.233 -7.473 2.966 1.00 0.29 N ATOM 388 CA CYS C 30 -2.270 -8.032 2.034 1.00 0.33 C ATOM 389 C CYS C 30 -0.905 -7.403 2.291 1.00 0.31 C ATOM 390 O CYS C 30 -0.719 -6.715 3.289 1.00 0.31 O ATOM 391 CB CYS C 30 -2.716 -7.788 0.586 1.00 0.42 C ATOM 392 SG CYS C 30 -2.314 -6.148 -0.052 1.00 0.79 S ATOM 0 H CYS C 30 -3.021 -6.524 3.275 1.00 0.29 H new ATOM 0 HA CYS C 30 -2.204 -9.110 2.184 1.00 0.33 H new ATOM 0 HB2 CYS C 30 -2.252 -8.538 -0.055 1.00 0.42 H new ATOM 0 HB3 CYS C 30 -3.794 -7.936 0.521 1.00 0.42 H new ATOM 0 HG CYS C 30 -2.761 -5.242 0.767 1.00 0.79 H new ATOM 397 N ALA C 31 0.033 -7.618 1.389 1.00 0.34 N ATOM 398 CA ALA C 31 1.360 -7.051 1.523 1.00 0.37 C ATOM 399 C ALA C 31 1.520 -5.867 0.582 1.00 0.36 C ATOM 400 O ALA C 31 1.499 -6.024 -0.639 1.00 0.42 O ATOM 401 CB ALA C 31 2.423 -8.101 1.239 1.00 0.47 C ATOM 0 H ALA C 31 -0.101 -8.184 0.551 1.00 0.34 H new ATOM 0 HA ALA C 31 1.487 -6.705 2.549 1.00 0.37 H new ATOM 0 HB1 ALA C 31 3.412 -7.655 1.345 1.00 0.47 H new ATOM 0 HB2 ALA C 31 2.319 -8.925 1.945 1.00 0.47 H new ATOM 0 HB3 ALA C 31 2.301 -8.477 0.223 1.00 0.47 H new ATOM 407 N ALA C 32 1.684 -4.687 1.151 1.00 0.32 N ATOM 408 CA ALA C 32 1.818 -3.476 0.363 1.00 0.35 C ATOM 409 C ALA C 32 2.541 -2.406 1.155 1.00 0.33 C ATOM 410 O ALA C 32 2.216 -2.161 2.315 1.00 0.40 O ATOM 411 CB ALA C 32 0.451 -2.966 -0.078 1.00 0.37 C ATOM 0 H ALA C 32 1.728 -4.541 2.160 1.00 0.32 H new ATOM 0 HA ALA C 32 2.404 -3.712 -0.525 1.00 0.35 H new ATOM 0 HB1 ALA C 32 0.574 -2.057 -0.667 1.00 0.37 H new ATOM 0 HB2 ALA C 32 -0.043 -3.726 -0.683 1.00 0.37 H new ATOM 0 HB3 ALA C 32 -0.157 -2.749 0.800 1.00 0.37 H new ATOM 417 N ALA C 33 3.537 -1.804 0.531 1.00 0.38 N ATOM 418 CA ALA C 33 4.251 -0.685 1.118 1.00 0.38 C ATOM 419 C ALA C 33 3.911 0.588 0.365 1.00 0.37 C ATOM 420 O ALA C 33 4.285 0.751 -0.799 1.00 0.42 O ATOM 421 CB ALA C 33 5.748 -0.939 1.084 1.00 0.45 C ATOM 0 H ALA C 33 3.873 -2.076 -0.393 1.00 0.38 H new ATOM 0 HA ALA C 33 3.947 -0.573 2.159 1.00 0.38 H new ATOM 0 HB1 ALA C 33 6.271 -0.092 1.527 1.00 0.45 H new ATOM 0 HB2 ALA C 33 5.977 -1.843 1.649 1.00 0.45 H new ATOM 0 HB3 ALA C 33 6.072 -1.065 0.051 1.00 0.45 H new ATOM 427 N PHE C 34 3.203 1.483 1.029 1.00 0.34 N ATOM 428 CA PHE C 34 2.778 2.726 0.415 1.00 0.36 C ATOM 429 C PHE C 34 2.538 3.781 1.485 1.00 0.32 C ATOM 430 O PHE C 34 2.484 3.466 2.670 1.00 0.36 O ATOM 431 CB PHE C 34 1.491 2.502 -0.389 1.00 0.45 C ATOM 432 CG PHE C 34 0.296 2.163 0.462 1.00 0.47 C ATOM 433 CD1 PHE C 34 0.127 0.881 0.964 1.00 0.53 C ATOM 434 CD2 PHE C 34 -0.658 3.124 0.760 1.00 0.50 C ATOM 435 CE1 PHE C 34 -0.967 0.564 1.742 1.00 0.60 C ATOM 436 CE2 PHE C 34 -1.756 2.810 1.536 1.00 0.56 C ATOM 437 CZ PHE C 34 -1.909 1.549 2.036 1.00 0.61 C ATOM 0 H PHE C 34 2.909 1.370 1.999 1.00 0.34 H new ATOM 0 HA PHE C 34 3.563 3.072 -0.257 1.00 0.36 H new ATOM 0 HB2 PHE C 34 1.272 3.401 -0.965 1.00 0.45 H new ATOM 0 HB3 PHE C 34 1.656 1.697 -1.105 1.00 0.45 H new ATOM 0 HD1 PHE C 34 0.862 0.121 0.743 1.00 0.53 H new ATOM 0 HD2 PHE C 34 -0.541 4.129 0.381 1.00 0.50 H new ATOM 0 HE1 PHE C 34 -1.093 -0.440 2.121 1.00 0.60 H new ATOM 0 HE2 PHE C 34 -2.498 3.566 1.748 1.00 0.56 H new ATOM 0 HZ PHE C 34 -2.759 1.314 2.659 1.00 0.61 H new ATOM 447 N HIS C 35 2.416 5.026 1.066 1.00 0.32 N ATOM 448 CA HIS C 35 2.008 6.088 1.973 1.00 0.32 C ATOM 449 C HIS C 35 0.545 6.407 1.725 1.00 0.33 C ATOM 450 O HIS C 35 0.116 6.546 0.576 1.00 0.36 O ATOM 451 CB HIS C 35 2.849 7.353 1.773 1.00 0.33 C ATOM 452 CG HIS C 35 4.321 7.157 1.961 1.00 0.32 C ATOM 453 ND1 HIS C 35 5.216 7.701 1.084 1.00 0.42 N ATOM 454 CD2 HIS C 35 5.003 6.482 2.922 1.00 0.42 C ATOM 455 CE1 HIS C 35 6.415 7.350 1.506 1.00 0.42 C ATOM 456 NE2 HIS C 35 6.341 6.607 2.625 1.00 0.42 N ATOM 0 H HIS C 35 2.592 5.329 0.108 1.00 0.32 H new ATOM 0 HA HIS C 35 2.158 5.746 2.997 1.00 0.32 H new ATOM 0 HB2 HIS C 35 2.672 7.736 0.768 1.00 0.33 H new ATOM 0 HB3 HIS C 35 2.505 8.117 2.471 1.00 0.33 H new ATOM 0 HD2 HIS C 35 4.577 5.949 3.759 1.00 0.42 H new ATOM 0 HE1 HIS C 35 7.338 7.624 1.016 1.00 0.42 H new ATOM 0 HE2 HIS C 35 7.122 6.214 3.150 1.00 0.42 H new ATOM 464 N TRP C 36 -0.213 6.507 2.809 1.00 0.33 N ATOM 465 CA TRP C 36 -1.640 6.798 2.744 1.00 0.34 C ATOM 466 C TRP C 36 -1.895 8.115 2.017 1.00 0.28 C ATOM 467 O TRP C 36 -2.805 8.207 1.201 1.00 0.37 O ATOM 468 CB TRP C 36 -2.223 6.853 4.159 1.00 0.47 C ATOM 469 CG TRP C 36 -3.715 6.981 4.196 1.00 0.47 C ATOM 470 CD1 TRP C 36 -4.436 8.124 4.386 1.00 0.50 C ATOM 471 CD2 TRP C 36 -4.667 5.924 4.045 1.00 0.50 C ATOM 472 NE1 TRP C 36 -5.779 7.843 4.363 1.00 0.54 N ATOM 473 CE2 TRP C 36 -5.947 6.498 4.154 1.00 0.54 C ATOM 474 CE3 TRP C 36 -4.562 4.548 3.829 1.00 0.57 C ATOM 475 CZ2 TRP C 36 -7.112 5.741 4.051 1.00 0.62 C ATOM 476 CZ3 TRP C 36 -5.718 3.799 3.727 1.00 0.66 C ATOM 477 CH2 TRP C 36 -6.979 4.397 3.838 1.00 0.68 C ATOM 0 H TRP C 36 0.143 6.389 3.757 1.00 0.33 H new ATOM 0 HA TRP C 36 -2.131 6.002 2.184 1.00 0.34 H new ATOM 0 HB2 TRP C 36 -1.932 5.951 4.697 1.00 0.47 H new ATOM 0 HB3 TRP C 36 -1.782 7.697 4.690 1.00 0.47 H new ATOM 0 HD1 TRP C 36 -4.012 9.106 4.533 1.00 0.50 H new ATOM 0 HE1 TRP C 36 -6.530 8.523 4.482 1.00 0.54 H new ATOM 0 HE3 TRP C 36 -3.594 4.078 3.743 1.00 0.57 H new ATOM 0 HZ2 TRP C 36 -8.086 6.200 4.136 1.00 0.62 H new ATOM 0 HZ3 TRP C 36 -5.648 2.734 3.559 1.00 0.66 H new ATOM 0 HH2 TRP C 36 -7.864 3.784 3.754 1.00 0.68 H new ATOM 488 N ARG C 37 -1.067 9.117 2.299 1.00 0.35 N ATOM 489 CA ARG C 37 -1.208 10.437 1.684 1.00 0.44 C ATOM 490 C ARG C 37 -0.914 10.387 0.188 1.00 0.41 C ATOM 491 O ARG C 37 -1.445 11.182 -0.588 1.00 0.51 O ATOM 492 CB ARG C 37 -0.272 11.444 2.352 1.00 0.61 C ATOM 493 CG ARG C 37 -0.607 11.726 3.806 1.00 0.70 C ATOM 494 CD ARG C 37 0.350 12.743 4.401 1.00 1.05 C ATOM 495 NE ARG C 37 0.041 13.034 5.800 1.00 1.72 N ATOM 496 CZ ARG C 37 0.607 14.018 6.497 1.00 2.32 C ATOM 497 NH1 ARG C 37 1.516 14.803 5.929 1.00 2.37 N ATOM 498 NH2 ARG C 37 0.269 14.213 7.766 1.00 3.33 N ATOM 0 H ARG C 37 -0.287 9.041 2.952 1.00 0.35 H new ATOM 0 HA ARG C 37 -2.241 10.754 1.825 1.00 0.44 H new ATOM 0 HB2 ARG C 37 0.750 11.071 2.291 1.00 0.61 H new ATOM 0 HB3 ARG C 37 -0.304 12.380 1.794 1.00 0.61 H new ATOM 0 HG2 ARG C 37 -1.629 12.097 3.881 1.00 0.70 H new ATOM 0 HG3 ARG C 37 -0.561 10.800 4.379 1.00 0.70 H new ATOM 0 HD2 ARG C 37 1.371 12.368 4.326 1.00 1.05 H new ATOM 0 HD3 ARG C 37 0.306 13.665 3.821 1.00 1.05 H new ATOM 0 HE ARG C 37 -0.649 12.449 6.270 1.00 1.72 H new ATOM 0 HH11 ARG C 37 1.783 14.653 4.956 1.00 2.37 H new ATOM 0 HH12 ARG C 37 1.947 15.555 6.466 1.00 2.37 H new ATOM 0 HH21 ARG C 37 -0.424 13.609 8.208 1.00 3.33 H new ATOM 0 HH22 ARG C 37 0.703 14.967 8.299 1.00 3.33 H new ATOM 512 N CYS C 38 -0.058 9.457 -0.212 1.00 0.37 N ATOM 513 CA CYS C 38 0.277 9.282 -1.617 1.00 0.36 C ATOM 514 C CYS C 38 -0.871 8.603 -2.359 1.00 0.36 C ATOM 515 O CYS C 38 -0.989 8.708 -3.578 1.00 0.42 O ATOM 516 CB CYS C 38 1.573 8.478 -1.764 1.00 0.34 C ATOM 517 SG CYS C 38 3.038 9.337 -1.140 1.00 0.54 S ATOM 0 H CYS C 38 0.417 8.811 0.418 1.00 0.37 H new ATOM 0 HA CYS C 38 0.435 10.265 -2.061 1.00 0.36 H new ATOM 0 HB2 CYS C 38 1.465 7.532 -1.234 1.00 0.34 H new ATOM 0 HB3 CYS C 38 1.724 8.239 -2.817 1.00 0.34 H new ATOM 0 HG CYS C 38 4.105 8.817 -1.671 1.00 0.54 H new ATOM 522 N HIS C 39 -1.713 7.904 -1.615 1.00 0.35 N ATOM 523 CA HIS C 39 -2.849 7.205 -2.201 1.00 0.39 C ATOM 524 C HIS C 39 -4.118 8.037 -2.096 1.00 0.46 C ATOM 525 O HIS C 39 -4.768 8.331 -3.099 1.00 0.61 O ATOM 526 CB HIS C 39 -3.061 5.856 -1.514 1.00 0.43 C ATOM 527 CG HIS C 39 -2.230 4.753 -2.082 1.00 0.44 C ATOM 528 ND1 HIS C 39 -2.737 3.506 -2.366 1.00 0.55 N ATOM 529 CD2 HIS C 39 -0.918 4.705 -2.402 1.00 0.53 C ATOM 530 CE1 HIS C 39 -1.771 2.737 -2.832 1.00 0.59 C ATOM 531 NE2 HIS C 39 -0.655 3.440 -2.867 1.00 0.56 N ATOM 0 H HIS C 39 -1.632 7.805 -0.603 1.00 0.35 H new ATOM 0 HA HIS C 39 -2.628 7.040 -3.255 1.00 0.39 H new ATOM 0 HB2 HIS C 39 -2.834 5.960 -0.453 1.00 0.43 H new ATOM 0 HB3 HIS C 39 -4.113 5.582 -1.590 1.00 0.43 H new ATOM 0 HD2 HIS C 39 -0.207 5.513 -2.309 1.00 0.53 H new ATOM 0 HE1 HIS C 39 -1.876 1.705 -3.134 1.00 0.59 H new ATOM 0 HE2 HIS C 39 0.252 3.100 -3.186 1.00 0.56 H new ATOM 540 N PHE C 40 -4.456 8.423 -0.880 1.00 0.41 N ATOM 541 CA PHE C 40 -5.700 9.120 -0.613 1.00 0.49 C ATOM 542 C PHE C 40 -5.417 10.541 -0.144 1.00 0.54 C ATOM 543 O PHE C 40 -4.394 10.801 0.487 1.00 0.72 O ATOM 544 CB PHE C 40 -6.501 8.360 0.451 1.00 0.51 C ATOM 545 CG PHE C 40 -6.827 6.944 0.062 1.00 0.56 C ATOM 546 CD1 PHE C 40 -7.927 6.664 -0.733 1.00 0.71 C ATOM 547 CD2 PHE C 40 -6.030 5.892 0.487 1.00 0.55 C ATOM 548 CE1 PHE C 40 -8.226 5.364 -1.093 1.00 0.80 C ATOM 549 CE2 PHE C 40 -6.324 4.590 0.129 1.00 0.66 C ATOM 550 CZ PHE C 40 -7.423 4.326 -0.662 1.00 0.77 C ATOM 0 H PHE C 40 -3.880 8.263 -0.054 1.00 0.41 H new ATOM 0 HA PHE C 40 -6.285 9.168 -1.531 1.00 0.49 H new ATOM 0 HB2 PHE C 40 -5.935 8.351 1.382 1.00 0.51 H new ATOM 0 HB3 PHE C 40 -7.429 8.897 0.647 1.00 0.51 H new ATOM 0 HD1 PHE C 40 -8.558 7.471 -1.075 1.00 0.71 H new ATOM 0 HD2 PHE C 40 -5.168 6.093 1.106 1.00 0.55 H new ATOM 0 HE1 PHE C 40 -9.088 5.159 -1.711 1.00 0.80 H new ATOM 0 HE2 PHE C 40 -5.694 3.781 0.468 1.00 0.66 H new ATOM 0 HZ PHE C 40 -7.655 3.310 -0.944 1.00 0.77 H new ATOM 560 N PRO C 41 -6.315 11.482 -0.474 1.00 0.89 N ATOM 561 CA PRO C 41 -6.191 12.876 -0.047 1.00 1.04 C ATOM 562 C PRO C 41 -6.325 13.024 1.467 1.00 1.30 C ATOM 563 O PRO C 41 -6.819 12.131 2.157 1.00 1.93 O ATOM 564 CB PRO C 41 -7.350 13.576 -0.764 1.00 1.81 C ATOM 565 CG PRO C 41 -8.329 12.496 -1.056 1.00 2.12 C ATOM 566 CD PRO C 41 -7.514 11.261 -1.297 1.00 1.43 C ATOM 0 HA PRO C 41 -5.215 13.295 -0.290 1.00 1.04 H new ATOM 0 HB2 PRO C 41 -7.792 14.351 -0.137 1.00 1.81 H new ATOM 0 HB3 PRO C 41 -7.012 14.061 -1.680 1.00 1.81 H new ATOM 0 HG2 PRO C 41 -9.016 12.355 -0.222 1.00 2.12 H new ATOM 0 HG3 PRO C 41 -8.934 12.742 -1.929 1.00 2.12 H new ATOM 0 HD2 PRO C 41 -8.049 10.361 -0.995 1.00 1.43 H new ATOM 0 HD3 PRO C 41 -7.263 11.144 -2.351 1.00 1.43 H new ATOM 574 N ALA C 42 -5.900 14.179 1.963 1.00 1.64 N ATOM 575 CA ALA C 42 -5.789 14.431 3.399 1.00 2.34 C ATOM 576 C ALA C 42 -7.142 14.407 4.101 1.00 1.92 C ATOM 577 O ALA C 42 -7.206 14.339 5.328 1.00 2.41 O ATOM 578 CB ALA C 42 -5.095 15.760 3.648 1.00 3.30 C ATOM 0 H ALA C 42 -5.622 14.970 1.382 1.00 1.64 H new ATOM 0 HA ALA C 42 -5.192 13.622 3.821 1.00 2.34 H new ATOM 0 HB1 ALA C 42 -5.019 15.935 4.721 1.00 3.30 H new ATOM 0 HB2 ALA C 42 -4.096 15.736 3.212 1.00 3.30 H new ATOM 0 HB3 ALA C 42 -5.672 16.563 3.189 1.00 3.30 H new ATOM 584 N GLY C 43 -8.218 14.474 3.327 1.00 1.37 N ATOM 585 CA GLY C 43 -9.547 14.388 3.896 1.00 1.46 C ATOM 586 C GLY C 43 -9.913 12.963 4.258 1.00 1.21 C ATOM 587 O GLY C 43 -10.858 12.726 5.012 1.00 1.41 O ATOM 0 H GLY C 43 -8.193 14.587 2.314 1.00 1.37 H new ATOM 0 HA2 GLY C 43 -9.603 15.015 4.786 1.00 1.46 H new ATOM 0 HA3 GLY C 43 -10.273 14.780 3.184 1.00 1.46 H new ATOM 591 N THR C 44 -9.164 12.015 3.712 1.00 0.90 N ATOM 592 CA THR C 44 -9.349 10.611 4.026 1.00 0.76 C ATOM 593 C THR C 44 -8.494 10.241 5.235 1.00 0.65 C ATOM 594 O THR C 44 -7.290 10.494 5.248 1.00 0.73 O ATOM 595 CB THR C 44 -8.958 9.728 2.827 1.00 0.83 C ATOM 596 OG1 THR C 44 -9.556 10.247 1.633 1.00 1.03 O ATOM 597 CG2 THR C 44 -9.410 8.293 3.036 1.00 0.99 C ATOM 0 H THR C 44 -8.416 12.199 3.043 1.00 0.90 H new ATOM 0 HA THR C 44 -10.401 10.441 4.253 1.00 0.76 H new ATOM 0 HB THR C 44 -7.872 9.738 2.734 1.00 0.83 H new ATOM 0 HG1 THR C 44 -9.583 9.546 0.949 1.00 1.03 H new ATOM 0 HG21 THR C 44 -9.121 7.691 2.174 1.00 0.99 H new ATOM 0 HG22 THR C 44 -8.940 7.891 3.933 1.00 0.99 H new ATOM 0 HG23 THR C 44 -10.494 8.266 3.150 1.00 0.99 H new ATOM 605 N SER C 45 -9.105 9.635 6.238 1.00 0.67 N ATOM 606 CA SER C 45 -8.418 9.368 7.489 1.00 0.69 C ATOM 607 C SER C 45 -7.695 8.027 7.447 1.00 0.61 C ATOM 608 O SER C 45 -8.216 7.038 6.927 1.00 0.66 O ATOM 609 CB SER C 45 -9.417 9.410 8.646 1.00 0.91 C ATOM 610 OG SER C 45 -10.603 8.700 8.326 1.00 1.60 O ATOM 0 H SER C 45 -10.074 9.319 6.211 1.00 0.67 H new ATOM 0 HA SER C 45 -7.664 10.141 7.642 1.00 0.69 H new ATOM 0 HB2 SER C 45 -8.962 8.980 9.538 1.00 0.91 H new ATOM 0 HB3 SER C 45 -9.662 10.446 8.881 1.00 0.91 H new ATOM 0 HG SER C 45 -11.223 8.741 9.083 1.00 1.60 H new ATOM 616 N ARG C 46 -6.480 8.017 7.983 1.00 0.66 N ATOM 617 CA ARG C 46 -5.649 6.822 7.999 1.00 0.70 C ATOM 618 C ARG C 46 -6.129 5.858 9.079 1.00 0.82 C ATOM 619 O ARG C 46 -6.156 6.212 10.260 1.00 0.97 O ATOM 620 CB ARG C 46 -4.190 7.205 8.262 1.00 0.86 C ATOM 621 CG ARG C 46 -3.217 6.039 8.167 1.00 1.10 C ATOM 622 CD ARG C 46 -1.857 6.397 8.749 1.00 1.09 C ATOM 623 NE ARG C 46 -1.916 6.565 10.201 1.00 1.43 N ATOM 624 CZ ARG C 46 -1.019 7.237 10.919 1.00 1.76 C ATOM 625 NH1 ARG C 46 0.008 7.830 10.326 1.00 1.65 N ATOM 626 NH2 ARG C 46 -1.151 7.317 12.237 1.00 2.68 N ATOM 0 H ARG C 46 -6.046 8.832 8.416 1.00 0.66 H new ATOM 0 HA ARG C 46 -5.724 6.332 7.028 1.00 0.70 H new ATOM 0 HB2 ARG C 46 -3.892 7.972 7.548 1.00 0.86 H new ATOM 0 HB3 ARG C 46 -4.115 7.648 9.255 1.00 0.86 H new ATOM 0 HG2 ARG C 46 -3.626 5.179 8.697 1.00 1.10 H new ATOM 0 HG3 ARG C 46 -3.101 5.745 7.124 1.00 1.10 H new ATOM 0 HD2 ARG C 46 -1.139 5.615 8.502 1.00 1.09 H new ATOM 0 HD3 ARG C 46 -1.496 7.318 8.291 1.00 1.09 H new ATOM 0 HE ARG C 46 -2.698 6.138 10.697 1.00 1.43 H new ATOM 0 HH11 ARG C 46 0.115 7.773 9.313 1.00 1.65 H new ATOM 0 HH12 ARG C 46 0.691 8.343 10.883 1.00 1.65 H new ATOM 0 HH21 ARG C 46 -1.939 6.864 12.699 1.00 2.68 H new ATOM 0 HH22 ARG C 46 -0.464 7.832 12.788 1.00 2.68 H new ATOM 640 N PRO C 47 -6.517 4.633 8.701 1.00 0.82 N ATOM 641 CA PRO C 47 -6.956 3.624 9.661 1.00 1.01 C ATOM 642 C PRO C 47 -5.802 3.141 10.529 1.00 1.13 C ATOM 643 O PRO C 47 -4.729 2.810 10.023 1.00 1.14 O ATOM 644 CB PRO C 47 -7.474 2.471 8.791 1.00 1.02 C ATOM 645 CG PRO C 47 -7.552 3.010 7.402 1.00 0.83 C ATOM 646 CD PRO C 47 -6.560 4.132 7.323 1.00 0.70 C ATOM 0 HA PRO C 47 -7.709 4.018 10.344 1.00 1.01 H new ATOM 0 HB2 PRO C 47 -6.804 1.613 8.840 1.00 1.02 H new ATOM 0 HB3 PRO C 47 -8.451 2.132 9.134 1.00 1.02 H new ATOM 0 HG2 PRO C 47 -7.320 2.235 6.672 1.00 0.83 H new ATOM 0 HG3 PRO C 47 -8.558 3.366 7.180 1.00 0.83 H new ATOM 0 HD2 PRO C 47 -5.582 3.784 6.990 1.00 0.70 H new ATOM 0 HD3 PRO C 47 -6.879 4.904 6.623 1.00 0.70 H new ATOM 654 N GLY C 48 -6.027 3.107 11.831 1.00 1.31 N ATOM 655 CA GLY C 48 -5.006 2.648 12.749 1.00 1.49 C ATOM 656 C GLY C 48 -5.061 1.149 12.939 1.00 1.61 C ATOM 657 O GLY C 48 -4.030 0.480 12.983 1.00 1.90 O ATOM 0 H GLY C 48 -6.902 3.390 12.272 1.00 1.31 H new ATOM 0 HA2 GLY C 48 -4.023 2.932 12.372 1.00 1.49 H new ATOM 0 HA3 GLY C 48 -5.133 3.142 13.712 1.00 1.49 H new ATOM 661 N THR C 49 -6.269 0.624 13.038 1.00 1.53 N ATOM 662 CA THR C 49 -6.478 -0.803 13.198 1.00 1.70 C ATOM 663 C THR C 49 -7.209 -1.381 11.987 1.00 1.25 C ATOM 664 O THR C 49 -8.382 -1.758 12.063 1.00 1.89 O ATOM 665 CB THR C 49 -7.265 -1.101 14.488 1.00 2.25 C ATOM 666 OG1 THR C 49 -8.263 -0.091 14.693 1.00 2.72 O ATOM 667 CG2 THR C 49 -6.336 -1.154 15.693 1.00 2.75 C ATOM 0 H THR C 49 -7.129 1.172 13.010 1.00 1.53 H new ATOM 0 HA THR C 49 -5.500 -1.279 13.273 1.00 1.70 H new ATOM 0 HB THR C 49 -7.745 -2.074 14.379 1.00 2.25 H new ATOM 0 HG1 THR C 49 -8.762 -0.286 15.514 1.00 2.72 H new ATOM 0 HG21 THR C 49 -6.916 -1.366 16.591 1.00 2.75 H new ATOM 0 HG22 THR C 49 -5.595 -1.939 15.547 1.00 2.75 H new ATOM 0 HG23 THR C 49 -5.831 -0.195 15.805 1.00 2.75 H new ATOM 675 N GLY C 50 -6.507 -1.438 10.868 1.00 0.82 N ATOM 676 CA GLY C 50 -7.090 -1.940 9.642 1.00 0.74 C ATOM 677 C GLY C 50 -6.636 -1.143 8.439 1.00 0.57 C ATOM 678 O GLY C 50 -7.456 -0.674 7.647 1.00 0.60 O ATOM 0 H GLY C 50 -5.534 -1.143 10.786 1.00 0.82 H new ATOM 0 HA2 GLY C 50 -6.815 -2.986 9.510 1.00 0.74 H new ATOM 0 HA3 GLY C 50 -8.177 -1.903 9.714 1.00 0.74 H new ATOM 682 N LEU C 51 -5.326 -0.976 8.320 1.00 0.50 N ATOM 683 CA LEU C 51 -4.739 -0.223 7.222 1.00 0.41 C ATOM 684 C LEU C 51 -4.938 -0.985 5.911 1.00 0.32 C ATOM 685 O LEU C 51 -4.521 -2.138 5.775 1.00 0.33 O ATOM 686 CB LEU C 51 -3.245 0.015 7.510 1.00 0.50 C ATOM 687 CG LEU C 51 -2.550 1.129 6.708 1.00 0.57 C ATOM 688 CD1 LEU C 51 -2.326 0.712 5.266 1.00 0.87 C ATOM 689 CD2 LEU C 51 -3.358 2.415 6.767 1.00 0.86 C ATOM 0 H LEU C 51 -4.645 -1.356 8.977 1.00 0.50 H new ATOM 0 HA LEU C 51 -5.230 0.746 7.127 1.00 0.41 H new ATOM 0 HB2 LEU C 51 -3.136 0.242 8.571 1.00 0.50 H new ATOM 0 HB3 LEU C 51 -2.712 -0.918 7.327 1.00 0.50 H new ATOM 0 HG LEU C 51 -1.576 1.307 7.163 1.00 0.57 H new ATOM 0 HD11 LEU C 51 -1.833 1.520 4.726 1.00 0.87 H new ATOM 0 HD12 LEU C 51 -1.698 -0.179 5.238 1.00 0.87 H new ATOM 0 HD13 LEU C 51 -3.286 0.494 4.797 1.00 0.87 H new ATOM 0 HD21 LEU C 51 -2.850 3.191 6.194 1.00 0.86 H new ATOM 0 HD22 LEU C 51 -4.348 2.242 6.345 1.00 0.86 H new ATOM 0 HD23 LEU C 51 -3.456 2.736 7.804 1.00 0.86 H new ATOM 701 N ARG C 52 -5.576 -0.337 4.948 1.00 0.32 N ATOM 702 CA ARG C 52 -5.875 -0.970 3.675 1.00 0.33 C ATOM 703 C ARG C 52 -5.185 -0.245 2.534 1.00 0.32 C ATOM 704 O ARG C 52 -5.154 0.982 2.490 1.00 0.42 O ATOM 705 CB ARG C 52 -7.383 -0.989 3.418 1.00 0.48 C ATOM 706 CG ARG C 52 -8.168 -1.842 4.398 1.00 0.66 C ATOM 707 CD ARG C 52 -9.631 -1.927 3.998 1.00 0.79 C ATOM 708 NE ARG C 52 -10.419 -2.695 4.957 1.00 1.33 N ATOM 709 CZ ARG C 52 -11.443 -3.484 4.624 1.00 1.77 C ATOM 710 NH1 ARG C 52 -11.778 -3.650 3.349 1.00 1.77 N ATOM 711 NH2 ARG C 52 -12.129 -4.109 5.573 1.00 2.65 N ATOM 0 H ARG C 52 -5.897 0.628 5.025 1.00 0.32 H new ATOM 0 HA ARG C 52 -5.505 -1.994 3.724 1.00 0.33 H new ATOM 0 HB2 ARG C 52 -7.761 0.033 3.459 1.00 0.48 H new ATOM 0 HB3 ARG C 52 -7.564 -1.356 2.408 1.00 0.48 H new ATOM 0 HG2 ARG C 52 -7.740 -2.844 4.438 1.00 0.66 H new ATOM 0 HG3 ARG C 52 -8.085 -1.420 5.400 1.00 0.66 H new ATOM 0 HD2 ARG C 52 -10.042 -0.921 3.914 1.00 0.79 H new ATOM 0 HD3 ARG C 52 -9.711 -2.387 3.013 1.00 0.79 H new ATOM 0 HE ARG C 52 -10.172 -2.624 5.944 1.00 1.33 H new ATOM 0 HH11 ARG C 52 -11.252 -3.173 2.617 1.00 1.77 H new ATOM 0 HH12 ARG C 52 -12.562 -4.254 3.102 1.00 1.77 H new ATOM 0 HH21 ARG C 52 -11.873 -3.986 6.553 1.00 2.65 H new ATOM 0 HH22 ARG C 52 -12.912 -4.713 5.323 1.00 2.65 H new ATOM 725 N CYS C 53 -4.621 -1.016 1.620 1.00 0.33 N ATOM 726 CA CYS C 53 -4.057 -0.465 0.402 1.00 0.41 C ATOM 727 C CYS C 53 -5.188 -0.129 -0.567 1.00 0.45 C ATOM 728 O CYS C 53 -6.353 -0.372 -0.252 1.00 0.47 O ATOM 729 CB CYS C 53 -3.097 -1.466 -0.237 1.00 0.47 C ATOM 730 SG CYS C 53 -3.925 -2.868 -1.011 1.00 0.49 S ATOM 0 H CYS C 53 -4.542 -2.030 1.700 1.00 0.33 H new ATOM 0 HA CYS C 53 -3.500 0.441 0.640 1.00 0.41 H new ATOM 0 HB2 CYS C 53 -2.495 -0.952 -0.986 1.00 0.47 H new ATOM 0 HB3 CYS C 53 -2.411 -1.836 0.525 1.00 0.47 H new ATOM 0 HG CYS C 53 -3.336 -3.971 -0.654 1.00 0.49 H new ATOM 735 N ARG C 54 -4.852 0.383 -1.746 1.00 0.58 N ATOM 736 CA ARG C 54 -5.864 0.801 -2.714 1.00 0.68 C ATOM 737 C ARG C 54 -6.805 -0.353 -3.053 1.00 0.64 C ATOM 738 O ARG C 54 -8.026 -0.191 -3.067 1.00 0.68 O ATOM 739 CB ARG C 54 -5.198 1.325 -3.991 1.00 0.87 C ATOM 740 CG ARG C 54 -6.183 1.781 -5.056 1.00 1.28 C ATOM 741 CD ARG C 54 -5.469 2.345 -6.276 1.00 1.82 C ATOM 742 NE ARG C 54 -4.563 1.371 -6.886 1.00 2.43 N ATOM 743 CZ ARG C 54 -3.827 1.614 -7.971 1.00 3.20 C ATOM 744 NH1 ARG C 54 -3.939 2.772 -8.611 1.00 3.47 N ATOM 745 NH2 ARG C 54 -2.996 0.684 -8.428 1.00 4.09 N ATOM 0 H ARG C 54 -3.890 0.519 -2.056 1.00 0.58 H new ATOM 0 HA ARG C 54 -6.449 1.603 -2.264 1.00 0.68 H new ATOM 0 HB2 ARG C 54 -4.545 2.159 -3.733 1.00 0.87 H new ATOM 0 HB3 ARG C 54 -4.565 0.541 -4.407 1.00 0.87 H new ATOM 0 HG2 ARG C 54 -6.809 0.941 -5.356 1.00 1.28 H new ATOM 0 HG3 ARG C 54 -6.845 2.539 -4.639 1.00 1.28 H new ATOM 0 HD2 ARG C 54 -6.207 2.663 -7.012 1.00 1.82 H new ATOM 0 HD3 ARG C 54 -4.905 3.232 -5.987 1.00 1.82 H new ATOM 0 HE ARG C 54 -4.490 0.450 -6.455 1.00 2.43 H new ATOM 0 HH11 ARG C 54 -4.590 3.481 -8.273 1.00 3.47 H new ATOM 0 HH12 ARG C 54 -3.374 2.953 -9.441 1.00 3.47 H new ATOM 0 HH21 ARG C 54 -2.922 -0.214 -7.949 1.00 4.09 H new ATOM 0 HH22 ARG C 54 -2.432 0.867 -9.258 1.00 4.09 H new ATOM 759 N SER C 55 -6.229 -1.524 -3.290 1.00 0.62 N ATOM 760 CA SER C 55 -6.997 -2.690 -3.700 1.00 0.65 C ATOM 761 C SER C 55 -7.955 -3.148 -2.599 1.00 0.60 C ATOM 762 O SER C 55 -9.161 -3.279 -2.828 1.00 0.68 O ATOM 763 CB SER C 55 -6.047 -3.821 -4.074 1.00 0.72 C ATOM 764 OG SER C 55 -4.965 -3.335 -4.850 1.00 1.54 O ATOM 0 H SER C 55 -5.226 -1.691 -3.204 1.00 0.62 H new ATOM 0 HA SER C 55 -7.598 -2.415 -4.566 1.00 0.65 H new ATOM 0 HB2 SER C 55 -5.667 -4.296 -3.170 1.00 0.72 H new ATOM 0 HB3 SER C 55 -6.587 -4.585 -4.633 1.00 0.72 H new ATOM 0 HG SER C 55 -4.367 -4.077 -5.078 1.00 1.54 H new ATOM 770 N CYS C 56 -7.417 -3.362 -1.401 1.00 0.52 N ATOM 771 CA CYS C 56 -8.207 -3.871 -0.281 1.00 0.54 C ATOM 772 C CYS C 56 -9.182 -2.812 0.242 1.00 0.61 C ATOM 773 O CYS C 56 -10.115 -3.130 0.978 1.00 0.72 O ATOM 774 CB CYS C 56 -7.294 -4.354 0.849 1.00 0.50 C ATOM 775 SG CYS C 56 -6.086 -5.610 0.353 1.00 0.65 S ATOM 0 H CYS C 56 -6.436 -3.191 -1.180 1.00 0.52 H new ATOM 0 HA CYS C 56 -8.790 -4.716 -0.647 1.00 0.54 H new ATOM 0 HB2 CYS C 56 -6.760 -3.497 1.260 1.00 0.50 H new ATOM 0 HB3 CYS C 56 -7.912 -4.759 1.651 1.00 0.50 H new ATOM 0 HG CYS C 56 -4.962 -5.399 0.971 1.00 0.65 H new ATOM 780 N SER C 57 -8.954 -1.553 -0.123 1.00 0.62 N ATOM 781 CA SER C 57 -9.850 -0.470 0.269 1.00 0.74 C ATOM 782 C SER C 57 -11.036 -0.383 -0.693 1.00 0.89 C ATOM 783 O SER C 57 -11.846 0.544 -0.622 1.00 1.13 O ATOM 784 CB SER C 57 -9.095 0.865 0.309 1.00 0.78 C ATOM 785 OG SER C 57 -9.922 1.915 0.788 1.00 1.25 O ATOM 0 H SER C 57 -8.158 -1.258 -0.689 1.00 0.62 H new ATOM 0 HA SER C 57 -10.229 -0.682 1.269 1.00 0.74 H new ATOM 0 HB2 SER C 57 -8.218 0.770 0.950 1.00 0.78 H new ATOM 0 HB3 SER C 57 -8.735 1.111 -0.690 1.00 0.78 H new ATOM 0 HG SER C 57 -10.846 1.760 0.502 1.00 1.25 H new ATOM 791 N GLY C 58 -11.126 -1.347 -1.599 1.00 0.86 N ATOM 792 CA GLY C 58 -12.250 -1.404 -2.506 1.00 1.06 C ATOM 793 C GLY C 58 -11.920 -0.892 -3.891 1.00 1.50 C ATOM 794 O GLY C 58 -12.656 -0.077 -4.448 1.00 2.19 O ATOM 0 H GLY C 58 -10.439 -2.091 -1.720 1.00 0.86 H new ATOM 0 HA2 GLY C 58 -12.599 -2.434 -2.579 1.00 1.06 H new ATOM 0 HA3 GLY C 58 -13.072 -0.818 -2.094 1.00 1.06 H new