USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=14 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 151:sc= 1.8 USER MOD Set 1.2: C 30 CYS SG : rot -50:sc= 0.711 USER MOD Set 1.3: C 53 CYS SG : rot -129:sc= 1.02 USER MOD Set 1.4: C 56 CYS SG : rot 144:sc=-0.00935 USER MOD Set 2.1: C 15 CYS SG : rot -132:sc= 0.0612 USER MOD Set 2.2: C 18 CYS SG : rot 142:sc= 0.895 USER MOD Set 2.3: C 35 HIS : no HD1:sc= -0.417 X(o=-1.5,f=-1.9) USER MOD Set 2.4: C 38 CYS SG : rot -154:sc= -2.05! USER MOD Set 3.1: C 28 THR OG1 : rot -75:sc= 0.909 USER MOD Set 3.2: C 29 HIS : no HD1:sc= -0.0268 X(o=0.88,f=0.77) USER MOD Single : C 22 THR OG1 : rot 89:sc= 0.256 USER MOD Single : C 39 HIS : no HD1:sc= -1.62 K(o=-1.6,f=-2.7!) USER MOD Single : C 44 THR OG1 : rot 180:sc= 0 USER MOD Single : C 45 SER OG : rot 180:sc= 0.0133 USER MOD Single : C 49 THR OG1 : rot 180:sc= 0 USER MOD Single : C 55 SER OG : rot 180:sc= 0 USER MOD Single : C 57 SER OG : rot 84:sc= 1.02 USER MOD ----------------------------------------------------------------- ATOM 167 N ARG C 14 7.412 -0.285 -1.598 1.00 1.06 N ATOM 168 CA ARG C 14 7.633 1.159 -1.618 1.00 0.77 C ATOM 169 C ARG C 14 6.410 1.884 -2.166 1.00 0.65 C ATOM 170 O ARG C 14 5.653 1.326 -2.960 1.00 0.73 O ATOM 171 CB ARG C 14 8.856 1.523 -2.468 1.00 0.75 C ATOM 172 CG ARG C 14 10.189 1.228 -1.801 1.00 1.01 C ATOM 173 CD ARG C 14 11.343 1.789 -2.613 1.00 1.12 C ATOM 174 NE ARG C 14 12.638 1.549 -1.979 1.00 1.74 N ATOM 175 CZ ARG C 14 13.808 1.784 -2.574 1.00 2.20 C ATOM 176 NH1 ARG C 14 13.845 2.265 -3.810 1.00 2.19 N ATOM 177 NH2 ARG C 14 14.943 1.537 -1.934 1.00 3.18 N ATOM 0 HA ARG C 14 7.811 1.473 -0.590 1.00 0.77 H new ATOM 0 HB2 ARG C 14 8.805 0.977 -3.410 1.00 0.75 H new ATOM 0 HB3 ARG C 14 8.812 2.584 -2.712 1.00 0.75 H new ATOM 0 HG2 ARG C 14 10.201 1.659 -0.800 1.00 1.01 H new ATOM 0 HG3 ARG C 14 10.311 0.151 -1.686 1.00 1.01 H new ATOM 0 HD2 ARG C 14 11.338 1.339 -3.606 1.00 1.12 H new ATOM 0 HD3 ARG C 14 11.201 2.861 -2.749 1.00 1.12 H new ATOM 0 HE ARG C 14 12.647 1.181 -1.028 1.00 1.74 H new ATOM 0 HH11 ARG C 14 12.976 2.457 -4.309 1.00 2.19 H new ATOM 0 HH12 ARG C 14 14.742 2.443 -4.261 1.00 2.19 H new ATOM 0 HH21 ARG C 14 14.923 1.166 -0.984 1.00 3.18 H new ATOM 0 HH22 ARG C 14 15.836 1.718 -2.392 1.00 3.18 H new ATOM 191 N CYS C 15 6.228 3.128 -1.731 1.00 0.53 N ATOM 192 CA CYS C 15 5.146 3.971 -2.221 1.00 0.46 C ATOM 193 C CYS C 15 5.358 4.271 -3.698 1.00 0.42 C ATOM 194 O CYS C 15 6.305 4.964 -4.057 1.00 0.40 O ATOM 195 CB CYS C 15 5.090 5.280 -1.421 1.00 0.46 C ATOM 196 SG CYS C 15 3.931 6.512 -2.073 1.00 0.48 S ATOM 0 H CYS C 15 6.823 3.576 -1.034 1.00 0.53 H new ATOM 0 HA CYS C 15 4.200 3.444 -2.095 1.00 0.46 H new ATOM 0 HB2 CYS C 15 4.815 5.050 -0.392 1.00 0.46 H new ATOM 0 HB3 CYS C 15 6.088 5.717 -1.394 1.00 0.46 H new ATOM 0 HG CYS C 15 4.523 7.667 -2.148 1.00 0.48 H new ATOM 201 N GLY C 16 4.472 3.760 -4.541 1.00 0.56 N ATOM 202 CA GLY C 16 4.628 3.914 -5.978 1.00 0.65 C ATOM 203 C GLY C 16 4.563 5.356 -6.442 1.00 0.54 C ATOM 204 O GLY C 16 5.013 5.686 -7.541 1.00 0.61 O ATOM 0 H GLY C 16 3.643 3.239 -4.256 1.00 0.56 H new ATOM 0 HA2 GLY C 16 5.584 3.486 -6.280 1.00 0.65 H new ATOM 0 HA3 GLY C 16 3.849 3.342 -6.483 1.00 0.65 H new ATOM 208 N VAL C 17 4.000 6.216 -5.609 1.00 0.52 N ATOM 209 CA VAL C 17 3.899 7.633 -5.927 1.00 0.65 C ATOM 210 C VAL C 17 5.225 8.344 -5.653 1.00 0.66 C ATOM 211 O VAL C 17 5.578 9.310 -6.327 1.00 0.86 O ATOM 212 CB VAL C 17 2.779 8.308 -5.107 1.00 0.78 C ATOM 213 CG1 VAL C 17 2.632 9.777 -5.479 1.00 1.04 C ATOM 214 CG2 VAL C 17 1.460 7.575 -5.298 1.00 0.94 C ATOM 0 H VAL C 17 3.605 5.958 -4.705 1.00 0.52 H new ATOM 0 HA VAL C 17 3.658 7.714 -6.987 1.00 0.65 H new ATOM 0 HB VAL C 17 3.057 8.255 -4.054 1.00 0.78 H new ATOM 0 HG11 VAL C 17 1.836 10.225 -4.885 1.00 1.04 H new ATOM 0 HG12 VAL C 17 3.569 10.298 -5.281 1.00 1.04 H new ATOM 0 HG13 VAL C 17 2.386 9.861 -6.538 1.00 1.04 H new ATOM 0 HG21 VAL C 17 0.683 8.066 -4.712 1.00 0.94 H new ATOM 0 HG22 VAL C 17 1.184 7.591 -6.352 1.00 0.94 H new ATOM 0 HG23 VAL C 17 1.566 6.542 -4.967 1.00 0.94 H new ATOM 224 N CYS C 18 5.965 7.842 -4.674 1.00 0.55 N ATOM 225 CA CYS C 18 7.191 8.499 -4.239 1.00 0.70 C ATOM 226 C CYS C 18 8.447 7.729 -4.650 1.00 0.68 C ATOM 227 O CYS C 18 9.523 8.309 -4.777 1.00 0.84 O ATOM 228 CB CYS C 18 7.172 8.688 -2.722 1.00 0.82 C ATOM 229 SG CYS C 18 5.843 9.764 -2.143 1.00 0.82 S ATOM 0 H CYS C 18 5.740 6.986 -4.168 1.00 0.55 H new ATOM 0 HA CYS C 18 7.229 9.469 -4.735 1.00 0.70 H new ATOM 0 HB2 CYS C 18 7.073 7.713 -2.244 1.00 0.82 H new ATOM 0 HB3 CYS C 18 8.128 9.103 -2.404 1.00 0.82 H new ATOM 0 HG CYS C 18 5.365 9.301 -1.026 1.00 0.82 H new ATOM 234 N GLY C 19 8.304 6.426 -4.855 1.00 0.60 N ATOM 235 CA GLY C 19 9.451 5.584 -5.141 1.00 0.67 C ATOM 236 C GLY C 19 10.277 5.339 -3.897 1.00 0.68 C ATOM 237 O GLY C 19 11.425 4.900 -3.970 1.00 0.77 O ATOM 0 H GLY C 19 7.410 5.935 -4.828 1.00 0.60 H new ATOM 0 HA2 GLY C 19 9.113 4.631 -5.549 1.00 0.67 H new ATOM 0 HA3 GLY C 19 10.070 6.056 -5.904 1.00 0.67 H new ATOM 241 N ASP C 20 9.667 5.606 -2.750 1.00 0.70 N ATOM 242 CA ASP C 20 10.360 5.573 -1.472 1.00 0.70 C ATOM 243 C ASP C 20 9.517 4.834 -0.436 1.00 0.52 C ATOM 244 O ASP C 20 8.295 4.738 -0.580 1.00 0.44 O ATOM 245 CB ASP C 20 10.641 7.008 -1.011 1.00 0.80 C ATOM 246 CG ASP C 20 11.427 7.069 0.280 1.00 1.30 C ATOM 247 OD1 ASP C 20 12.665 6.981 0.226 1.00 1.40 O ATOM 248 OD2 ASP C 20 10.809 7.215 1.354 1.00 2.10 O ATOM 0 H ASP C 20 8.679 5.851 -2.681 1.00 0.70 H new ATOM 0 HA ASP C 20 11.305 5.042 -1.584 1.00 0.70 H new ATOM 0 HB2 ASP C 20 11.192 7.533 -1.791 1.00 0.80 H new ATOM 0 HB3 ASP C 20 9.695 7.534 -0.880 1.00 0.80 H new ATOM 253 N GLY C 21 10.164 4.298 0.592 1.00 0.55 N ATOM 254 CA GLY C 21 9.448 3.561 1.615 1.00 0.51 C ATOM 255 C GLY C 21 9.775 4.034 3.018 1.00 0.45 C ATOM 256 O GLY C 21 9.593 3.294 3.987 1.00 0.51 O ATOM 0 H GLY C 21 11.172 4.361 0.735 1.00 0.55 H new ATOM 0 HA2 GLY C 21 8.376 3.659 1.444 1.00 0.51 H new ATOM 0 HA3 GLY C 21 9.689 2.501 1.528 1.00 0.51 H new ATOM 260 N THR C 22 10.257 5.262 3.137 1.00 0.44 N ATOM 261 CA THR C 22 10.590 5.822 4.437 1.00 0.46 C ATOM 262 C THR C 22 9.317 6.217 5.178 1.00 0.39 C ATOM 263 O THR C 22 8.490 6.960 4.643 1.00 0.41 O ATOM 264 CB THR C 22 11.510 7.047 4.293 1.00 0.60 C ATOM 265 OG1 THR C 22 12.582 6.739 3.391 1.00 1.06 O ATOM 266 CG2 THR C 22 12.081 7.465 5.641 1.00 0.90 C ATOM 0 H THR C 22 10.426 5.889 2.350 1.00 0.44 H new ATOM 0 HA THR C 22 11.120 5.060 5.008 1.00 0.46 H new ATOM 0 HB THR C 22 10.920 7.875 3.899 1.00 0.60 H new ATOM 0 HG1 THR C 22 12.310 6.954 2.474 1.00 1.06 H new ATOM 0 HG21 THR C 22 12.727 8.333 5.509 1.00 0.90 H new ATOM 0 HG22 THR C 22 11.266 7.719 6.318 1.00 0.90 H new ATOM 0 HG23 THR C 22 12.659 6.643 6.062 1.00 0.90 H new ATOM 274 N ASP C 23 9.165 5.703 6.402 1.00 0.41 N ATOM 275 CA ASP C 23 7.961 5.930 7.201 1.00 0.45 C ATOM 276 C ASP C 23 6.726 5.523 6.417 1.00 0.38 C ATOM 277 O ASP C 23 5.730 6.247 6.369 1.00 0.42 O ATOM 278 CB ASP C 23 7.854 7.393 7.647 1.00 0.59 C ATOM 279 CG ASP C 23 8.838 7.739 8.743 1.00 1.39 C ATOM 280 OD1 ASP C 23 8.669 7.242 9.876 1.00 1.75 O ATOM 281 OD2 ASP C 23 9.786 8.509 8.483 1.00 2.23 O ATOM 0 H ASP C 23 9.867 5.123 6.862 1.00 0.41 H new ATOM 0 HA ASP C 23 8.031 5.313 8.097 1.00 0.45 H new ATOM 0 HB2 ASP C 23 8.026 8.044 6.790 1.00 0.59 H new ATOM 0 HB3 ASP C 23 6.841 7.589 7.998 1.00 0.59 H new ATOM 286 N VAL C 24 6.803 4.359 5.795 1.00 0.33 N ATOM 287 CA VAL C 24 5.736 3.883 4.941 1.00 0.31 C ATOM 288 C VAL C 24 4.751 3.030 5.739 1.00 0.32 C ATOM 289 O VAL C 24 5.116 2.413 6.745 1.00 0.39 O ATOM 290 CB VAL C 24 6.305 3.075 3.751 1.00 0.36 C ATOM 291 CG1 VAL C 24 6.702 1.667 4.168 1.00 1.14 C ATOM 292 CG2 VAL C 24 5.326 3.056 2.595 1.00 1.16 C ATOM 0 H VAL C 24 7.599 3.725 5.868 1.00 0.33 H new ATOM 0 HA VAL C 24 5.205 4.749 4.546 1.00 0.31 H new ATOM 0 HB VAL C 24 7.212 3.576 3.413 1.00 0.36 H new ATOM 0 HG11 VAL C 24 7.097 1.130 3.306 1.00 1.14 H new ATOM 0 HG12 VAL C 24 7.465 1.719 4.944 1.00 1.14 H new ATOM 0 HG13 VAL C 24 5.828 1.142 4.553 1.00 1.14 H new ATOM 0 HG21 VAL C 24 5.748 2.482 1.770 1.00 1.16 H new ATOM 0 HG22 VAL C 24 4.392 2.596 2.917 1.00 1.16 H new ATOM 0 HG23 VAL C 24 5.133 4.077 2.265 1.00 1.16 H new ATOM 302 N LEU C 25 3.506 3.015 5.300 1.00 0.29 N ATOM 303 CA LEU C 25 2.476 2.234 5.956 1.00 0.30 C ATOM 304 C LEU C 25 2.316 0.895 5.254 1.00 0.30 C ATOM 305 O LEU C 25 2.548 0.784 4.049 1.00 0.34 O ATOM 306 CB LEU C 25 1.158 3.005 5.957 1.00 0.31 C ATOM 307 CG LEU C 25 1.221 4.377 6.630 1.00 0.37 C ATOM 308 CD1 LEU C 25 -0.086 5.119 6.438 1.00 0.39 C ATOM 309 CD2 LEU C 25 1.540 4.237 8.109 1.00 0.48 C ATOM 0 H LEU C 25 3.183 3.539 4.486 1.00 0.29 H new ATOM 0 HA LEU C 25 2.768 2.050 6.990 1.00 0.30 H new ATOM 0 HB2 LEU C 25 0.828 3.136 4.926 1.00 0.31 H new ATOM 0 HB3 LEU C 25 0.401 2.403 6.460 1.00 0.31 H new ATOM 0 HG LEU C 25 2.020 4.952 6.162 1.00 0.37 H new ATOM 0 HD11 LEU C 25 -0.026 6.094 6.923 1.00 0.39 H new ATOM 0 HD12 LEU C 25 -0.275 5.254 5.373 1.00 0.39 H new ATOM 0 HD13 LEU C 25 -0.899 4.544 6.880 1.00 0.39 H new ATOM 0 HD21 LEU C 25 1.580 5.225 8.568 1.00 0.48 H new ATOM 0 HD22 LEU C 25 0.765 3.643 8.594 1.00 0.48 H new ATOM 0 HD23 LEU C 25 2.504 3.742 8.228 1.00 0.48 H new ATOM 321 N ARG C 26 1.936 -0.118 6.013 1.00 0.31 N ATOM 322 CA ARG C 26 1.828 -1.470 5.489 1.00 0.33 C ATOM 323 C ARG C 26 0.367 -1.870 5.343 1.00 0.29 C ATOM 324 O ARG C 26 -0.505 -1.326 6.022 1.00 0.35 O ATOM 325 CB ARG C 26 2.545 -2.447 6.424 1.00 0.42 C ATOM 326 CG ARG C 26 4.019 -2.136 6.629 1.00 0.98 C ATOM 327 CD ARG C 26 4.802 -2.213 5.328 1.00 0.95 C ATOM 328 NE ARG C 26 4.703 -3.534 4.711 1.00 1.64 N ATOM 329 CZ ARG C 26 5.721 -4.167 4.133 1.00 2.21 C ATOM 330 NH1 ARG C 26 6.918 -3.595 4.063 1.00 2.24 N ATOM 331 NH2 ARG C 26 5.542 -5.377 3.622 1.00 3.18 N ATOM 0 H ARG C 26 1.696 -0.030 7.000 1.00 0.31 H new ATOM 0 HA ARG C 26 2.297 -1.502 4.506 1.00 0.33 H new ATOM 0 HB2 ARG C 26 2.045 -2.441 7.392 1.00 0.42 H new ATOM 0 HB3 ARG C 26 2.449 -3.456 6.022 1.00 0.42 H new ATOM 0 HG2 ARG C 26 4.123 -1.139 7.057 1.00 0.98 H new ATOM 0 HG3 ARG C 26 4.441 -2.837 7.349 1.00 0.98 H new ATOM 0 HD2 ARG C 26 4.429 -1.459 4.634 1.00 0.95 H new ATOM 0 HD3 ARG C 26 5.849 -1.979 5.520 1.00 0.95 H new ATOM 0 HE ARG C 26 3.796 -4.001 4.724 1.00 1.64 H new ATOM 0 HH11 ARG C 26 7.062 -2.664 4.454 1.00 2.24 H new ATOM 0 HH12 ARG C 26 7.693 -4.087 3.618 1.00 2.24 H new ATOM 0 HH21 ARG C 26 4.625 -5.821 3.672 1.00 3.18 H new ATOM 0 HH22 ARG C 26 6.321 -5.864 3.179 1.00 3.18 H new ATOM 345 N CYS C 27 0.097 -2.810 4.453 1.00 0.29 N ATOM 346 CA CYS C 27 -1.256 -3.304 4.278 1.00 0.24 C ATOM 347 C CYS C 27 -1.502 -4.471 5.229 1.00 0.24 C ATOM 348 O CYS C 27 -0.612 -5.291 5.462 1.00 0.30 O ATOM 349 CB CYS C 27 -1.505 -3.733 2.824 1.00 0.29 C ATOM 350 SG CYS C 27 -3.261 -3.830 2.406 1.00 0.37 S ATOM 0 H CYS C 27 0.792 -3.243 3.845 1.00 0.29 H new ATOM 0 HA CYS C 27 -1.953 -2.499 4.510 1.00 0.24 H new ATOM 0 HB2 CYS C 27 -1.016 -3.026 2.154 1.00 0.29 H new ATOM 0 HB3 CYS C 27 -1.043 -4.705 2.654 1.00 0.29 H new ATOM 0 HG CYS C 27 -3.420 -3.586 1.139 1.00 0.37 H new ATOM 355 N THR C 28 -2.695 -4.520 5.804 1.00 0.25 N ATOM 356 CA THR C 28 -3.056 -5.584 6.727 1.00 0.31 C ATOM 357 C THR C 28 -3.693 -6.760 5.994 1.00 0.33 C ATOM 358 O THR C 28 -3.626 -7.900 6.447 1.00 0.44 O ATOM 359 CB THR C 28 -4.037 -5.069 7.792 1.00 0.39 C ATOM 360 OG1 THR C 28 -5.163 -4.456 7.153 1.00 0.75 O ATOM 361 CG2 THR C 28 -3.361 -4.068 8.716 1.00 0.72 C ATOM 0 H THR C 28 -3.431 -3.832 5.646 1.00 0.25 H new ATOM 0 HA THR C 28 -2.137 -5.920 7.207 1.00 0.31 H new ATOM 0 HB THR C 28 -4.372 -5.916 8.391 1.00 0.39 H new ATOM 0 HG1 THR C 28 -4.904 -3.576 6.807 1.00 0.75 H new ATOM 0 HG21 THR C 28 -4.077 -3.719 9.460 1.00 0.72 H new ATOM 0 HG22 THR C 28 -2.520 -4.546 9.218 1.00 0.72 H new ATOM 0 HG23 THR C 28 -3.001 -3.220 8.133 1.00 0.72 H new ATOM 369 N HIS C 29 -4.313 -6.475 4.855 1.00 0.31 N ATOM 370 CA HIS C 29 -5.005 -7.506 4.088 1.00 0.36 C ATOM 371 C HIS C 29 -4.067 -8.162 3.082 1.00 0.34 C ATOM 372 O HIS C 29 -4.325 -9.269 2.611 1.00 0.40 O ATOM 373 CB HIS C 29 -6.226 -6.924 3.370 1.00 0.41 C ATOM 374 CG HIS C 29 -7.375 -6.610 4.283 1.00 0.68 C ATOM 375 ND1 HIS C 29 -8.685 -6.600 3.860 1.00 0.91 N ATOM 376 CD2 HIS C 29 -7.407 -6.285 5.598 1.00 1.16 C ATOM 377 CE1 HIS C 29 -9.470 -6.286 4.874 1.00 1.23 C ATOM 378 NE2 HIS C 29 -8.720 -6.089 5.939 1.00 1.43 N ATOM 0 H HIS C 29 -4.351 -5.543 4.443 1.00 0.31 H new ATOM 0 HA HIS C 29 -5.345 -8.268 4.789 1.00 0.36 H new ATOM 0 HB2 HIS C 29 -5.929 -6.014 2.849 1.00 0.41 H new ATOM 0 HB3 HIS C 29 -6.560 -7.631 2.611 1.00 0.41 H new ATOM 0 HD2 HIS C 29 -6.555 -6.197 6.256 1.00 1.16 H new ATOM 0 HE1 HIS C 29 -10.546 -6.204 4.837 1.00 1.23 H new ATOM 0 HE2 HIS C 29 -9.061 -5.833 6.866 1.00 1.43 H new ATOM 387 N CYS C 30 -2.984 -7.474 2.753 1.00 0.29 N ATOM 388 CA CYS C 30 -1.975 -8.020 1.857 1.00 0.33 C ATOM 389 C CYS C 30 -0.621 -7.417 2.210 1.00 0.31 C ATOM 390 O CYS C 30 -0.501 -6.705 3.203 1.00 0.31 O ATOM 391 CB CYS C 30 -2.332 -7.734 0.391 1.00 0.42 C ATOM 392 SG CYS C 30 -1.862 -6.091 -0.199 1.00 0.79 S ATOM 0 H CYS C 30 -2.781 -6.534 3.094 1.00 0.29 H new ATOM 0 HA CYS C 30 -1.933 -9.102 1.978 1.00 0.33 H new ATOM 0 HB2 CYS C 30 -1.849 -8.482 -0.238 1.00 0.42 H new ATOM 0 HB3 CYS C 30 -3.408 -7.856 0.263 1.00 0.42 H new ATOM 0 HG CYS C 30 -2.297 -5.191 0.632 1.00 0.79 H new ATOM 397 N ALA C 31 0.384 -7.682 1.398 1.00 0.34 N ATOM 398 CA ALA C 31 1.710 -7.146 1.628 1.00 0.37 C ATOM 399 C ALA C 31 1.973 -5.987 0.679 1.00 0.36 C ATOM 400 O ALA C 31 2.045 -6.176 -0.536 1.00 0.42 O ATOM 401 CB ALA C 31 2.762 -8.230 1.453 1.00 0.47 C ATOM 0 H ALA C 31 0.305 -8.269 0.568 1.00 0.34 H new ATOM 0 HA ALA C 31 1.768 -6.780 2.653 1.00 0.37 H new ATOM 0 HB1 ALA C 31 3.752 -7.809 1.630 1.00 0.47 H new ATOM 0 HB2 ALA C 31 2.578 -9.034 2.165 1.00 0.47 H new ATOM 0 HB3 ALA C 31 2.712 -8.625 0.438 1.00 0.47 H new ATOM 407 N ALA C 32 2.114 -4.792 1.237 1.00 0.32 N ATOM 408 CA ALA C 32 2.326 -3.593 0.439 1.00 0.35 C ATOM 409 C ALA C 32 2.808 -2.445 1.309 1.00 0.33 C ATOM 410 O ALA C 32 2.509 -2.392 2.504 1.00 0.40 O ATOM 411 CB ALA C 32 1.043 -3.193 -0.282 1.00 0.37 C ATOM 0 H ALA C 32 2.085 -4.628 2.243 1.00 0.32 H new ATOM 0 HA ALA C 32 3.093 -3.816 -0.303 1.00 0.35 H new ATOM 0 HB1 ALA C 32 1.223 -2.295 -0.873 1.00 0.37 H new ATOM 0 HB2 ALA C 32 0.728 -4.003 -0.940 1.00 0.37 H new ATOM 0 HB3 ALA C 32 0.261 -2.995 0.451 1.00 0.37 H new ATOM 417 N ALA C 33 3.558 -1.540 0.704 1.00 0.38 N ATOM 418 CA ALA C 33 4.019 -0.340 1.378 1.00 0.38 C ATOM 419 C ALA C 33 3.485 0.887 0.660 1.00 0.37 C ATOM 420 O ALA C 33 3.742 1.086 -0.527 1.00 0.42 O ATOM 421 CB ALA C 33 5.531 -0.314 1.435 1.00 0.45 C ATOM 0 H ALA C 33 3.864 -1.617 -0.266 1.00 0.38 H new ATOM 0 HA ALA C 33 3.644 -0.338 2.401 1.00 0.38 H new ATOM 0 HB1 ALA C 33 5.860 0.592 1.943 1.00 0.45 H new ATOM 0 HB2 ALA C 33 5.890 -1.187 1.980 1.00 0.45 H new ATOM 0 HB3 ALA C 33 5.934 -0.329 0.422 1.00 0.45 H new ATOM 427 N PHE C 34 2.731 1.697 1.375 1.00 0.34 N ATOM 428 CA PHE C 34 2.097 2.857 0.785 1.00 0.36 C ATOM 429 C PHE C 34 2.005 3.995 1.791 1.00 0.32 C ATOM 430 O PHE C 34 1.900 3.767 2.993 1.00 0.36 O ATOM 431 CB PHE C 34 0.692 2.485 0.293 1.00 0.45 C ATOM 432 CG PHE C 34 -0.242 2.042 1.388 1.00 0.47 C ATOM 433 CD1 PHE C 34 -0.193 0.746 1.880 1.00 0.53 C ATOM 434 CD2 PHE C 34 -1.164 2.924 1.928 1.00 0.50 C ATOM 435 CE1 PHE C 34 -1.044 0.342 2.888 1.00 0.60 C ATOM 436 CE2 PHE C 34 -2.015 2.525 2.937 1.00 0.56 C ATOM 437 CZ PHE C 34 -1.955 1.231 3.418 1.00 0.61 C ATOM 0 H PHE C 34 2.542 1.572 2.370 1.00 0.34 H new ATOM 0 HA PHE C 34 2.703 3.190 -0.057 1.00 0.36 H new ATOM 0 HB2 PHE C 34 0.257 3.345 -0.216 1.00 0.45 H new ATOM 0 HB3 PHE C 34 0.776 1.687 -0.444 1.00 0.45 H new ATOM 0 HD1 PHE C 34 0.519 0.045 1.469 1.00 0.53 H new ATOM 0 HD2 PHE C 34 -1.217 3.936 1.554 1.00 0.50 H new ATOM 0 HE1 PHE C 34 -0.997 -0.670 3.262 1.00 0.60 H new ATOM 0 HE2 PHE C 34 -2.728 3.223 3.351 1.00 0.56 H new ATOM 0 HZ PHE C 34 -2.621 0.916 4.208 1.00 0.61 H new ATOM 447 N HIS C 35 2.079 5.218 1.300 1.00 0.32 N ATOM 448 CA HIS C 35 1.762 6.375 2.119 1.00 0.32 C ATOM 449 C HIS C 35 0.273 6.643 1.987 1.00 0.33 C ATOM 450 O HIS C 35 -0.246 6.752 0.873 1.00 0.36 O ATOM 451 CB HIS C 35 2.544 7.615 1.673 1.00 0.33 C ATOM 452 CG HIS C 35 4.037 7.482 1.734 1.00 0.32 C ATOM 453 ND1 HIS C 35 4.842 8.175 0.872 1.00 0.42 N ATOM 454 CD2 HIS C 35 4.815 6.743 2.562 1.00 0.42 C ATOM 455 CE1 HIS C 35 6.085 7.849 1.176 1.00 0.42 C ATOM 456 NE2 HIS C 35 6.124 6.979 2.202 1.00 0.42 N ATOM 0 H HIS C 35 2.354 5.436 0.343 1.00 0.32 H new ATOM 0 HA HIS C 35 2.038 6.167 3.153 1.00 0.32 H new ATOM 0 HB2 HIS C 35 2.258 7.857 0.649 1.00 0.33 H new ATOM 0 HB3 HIS C 35 2.244 8.458 2.296 1.00 0.33 H new ATOM 0 HD2 HIS C 35 4.474 6.093 3.354 1.00 0.42 H new ATOM 0 HE1 HIS C 35 6.958 8.231 0.667 1.00 0.42 H new ATOM 0 HE2 HIS C 35 6.957 6.574 2.629 1.00 0.42 H new ATOM 464 N TRP C 36 -0.404 6.725 3.126 1.00 0.33 N ATOM 465 CA TRP C 36 -1.851 6.925 3.164 1.00 0.34 C ATOM 466 C TRP C 36 -2.254 8.189 2.406 1.00 0.28 C ATOM 467 O TRP C 36 -3.261 8.202 1.708 1.00 0.37 O ATOM 468 CB TRP C 36 -2.330 7.006 4.618 1.00 0.47 C ATOM 469 CG TRP C 36 -3.819 7.079 4.762 1.00 0.47 C ATOM 470 CD1 TRP C 36 -4.582 8.209 4.805 1.00 0.50 C ATOM 471 CD2 TRP C 36 -4.725 5.977 4.891 1.00 0.50 C ATOM 472 NE1 TRP C 36 -5.905 7.877 4.943 1.00 0.54 N ATOM 473 CE2 TRP C 36 -6.021 6.514 4.999 1.00 0.54 C ATOM 474 CE3 TRP C 36 -4.569 4.589 4.918 1.00 0.57 C ATOM 475 CZ2 TRP C 36 -7.151 5.711 5.133 1.00 0.62 C ATOM 476 CZ3 TRP C 36 -5.691 3.793 5.054 1.00 0.66 C ATOM 477 CH2 TRP C 36 -6.967 4.356 5.158 1.00 0.68 C ATOM 0 H TRP C 36 0.030 6.655 4.046 1.00 0.33 H new ATOM 0 HA TRP C 36 -2.325 6.074 2.676 1.00 0.34 H new ATOM 0 HB2 TRP C 36 -1.964 6.134 5.160 1.00 0.47 H new ATOM 0 HB3 TRP C 36 -1.886 7.883 5.089 1.00 0.47 H new ATOM 0 HD1 TRP C 36 -4.200 9.217 4.740 1.00 0.50 H new ATOM 0 HE1 TRP C 36 -6.679 8.539 4.996 1.00 0.54 H new ATOM 0 HE3 TRP C 36 -3.588 4.145 4.834 1.00 0.57 H new ATOM 0 HZ2 TRP C 36 -8.138 6.143 5.214 1.00 0.62 H new ATOM 0 HZ3 TRP C 36 -5.580 2.719 5.080 1.00 0.66 H new ATOM 0 HH2 TRP C 36 -7.825 3.708 5.260 1.00 0.68 H new ATOM 488 N ARG C 37 -1.453 9.238 2.526 1.00 0.35 N ATOM 489 CA ARG C 37 -1.747 10.509 1.867 1.00 0.44 C ATOM 490 C ARG C 37 -1.539 10.410 0.357 1.00 0.41 C ATOM 491 O ARG C 37 -2.120 11.172 -0.411 1.00 0.51 O ATOM 492 CB ARG C 37 -0.871 11.618 2.444 1.00 0.61 C ATOM 493 CG ARG C 37 -1.123 11.875 3.919 1.00 0.70 C ATOM 494 CD ARG C 37 -0.111 12.848 4.496 1.00 1.05 C ATOM 495 NE ARG C 37 -0.184 14.164 3.867 1.00 1.72 N ATOM 496 CZ ARG C 37 0.689 15.142 4.092 1.00 2.32 C ATOM 497 NH1 ARG C 37 1.713 14.945 4.915 1.00 2.37 N ATOM 498 NH2 ARG C 37 0.542 16.316 3.491 1.00 3.33 N ATOM 0 H ARG C 37 -0.593 9.237 3.074 1.00 0.35 H new ATOM 0 HA ARG C 37 -2.795 10.748 2.051 1.00 0.44 H new ATOM 0 HB2 ARG C 37 0.177 11.355 2.302 1.00 0.61 H new ATOM 0 HB3 ARG C 37 -1.047 12.538 1.887 1.00 0.61 H new ATOM 0 HG2 ARG C 37 -2.129 12.273 4.053 1.00 0.70 H new ATOM 0 HG3 ARG C 37 -1.077 10.934 4.466 1.00 0.70 H new ATOM 0 HD2 ARG C 37 -0.280 12.951 5.568 1.00 1.05 H new ATOM 0 HD3 ARG C 37 0.893 12.442 4.369 1.00 1.05 H new ATOM 0 HE ARG C 37 -0.949 14.344 3.217 1.00 1.72 H new ATOM 0 HH11 ARG C 37 1.831 14.043 5.376 1.00 2.37 H new ATOM 0 HH12 ARG C 37 2.381 15.696 5.086 1.00 2.37 H new ATOM 0 HH21 ARG C 37 -0.241 16.469 2.856 1.00 3.33 H new ATOM 0 HH22 ARG C 37 1.212 17.065 3.664 1.00 3.33 H new ATOM 512 N CYS C 38 -0.713 9.465 -0.063 1.00 0.37 N ATOM 513 CA CYS C 38 -0.437 9.271 -1.480 1.00 0.36 C ATOM 514 C CYS C 38 -1.494 8.379 -2.124 1.00 0.36 C ATOM 515 O CYS C 38 -1.701 8.422 -3.336 1.00 0.42 O ATOM 516 CB CYS C 38 0.955 8.669 -1.670 1.00 0.34 C ATOM 517 SG CYS C 38 2.281 9.691 -0.995 1.00 0.54 S ATOM 0 H CYS C 38 -0.222 8.820 0.556 1.00 0.37 H new ATOM 0 HA CYS C 38 -0.470 10.244 -1.971 1.00 0.36 H new ATOM 0 HB2 CYS C 38 0.986 7.688 -1.195 1.00 0.34 H new ATOM 0 HB3 CYS C 38 1.133 8.514 -2.734 1.00 0.34 H new ATOM 0 HG CYS C 38 3.385 9.451 -1.639 1.00 0.54 H new ATOM 522 N HIS C 39 -2.159 7.571 -1.307 1.00 0.35 N ATOM 523 CA HIS C 39 -3.172 6.648 -1.807 1.00 0.39 C ATOM 524 C HIS C 39 -4.581 7.170 -1.549 1.00 0.46 C ATOM 525 O HIS C 39 -5.527 6.803 -2.247 1.00 0.61 O ATOM 526 CB HIS C 39 -2.998 5.264 -1.174 1.00 0.43 C ATOM 527 CG HIS C 39 -1.957 4.422 -1.847 1.00 0.44 C ATOM 528 ND1 HIS C 39 -2.191 3.126 -2.248 1.00 0.55 N ATOM 529 CD2 HIS C 39 -0.674 4.693 -2.193 1.00 0.53 C ATOM 530 CE1 HIS C 39 -1.102 2.637 -2.812 1.00 0.59 C ATOM 531 NE2 HIS C 39 -0.168 3.567 -2.791 1.00 0.56 N ATOM 0 H HIS C 39 -2.016 7.536 -0.298 1.00 0.35 H new ATOM 0 HA HIS C 39 -3.037 6.565 -2.885 1.00 0.39 H new ATOM 0 HB2 HIS C 39 -2.732 5.385 -0.124 1.00 0.43 H new ATOM 0 HB3 HIS C 39 -3.952 4.738 -1.202 1.00 0.43 H new ATOM 0 HD2 HIS C 39 -0.149 5.622 -2.028 1.00 0.53 H new ATOM 0 HE1 HIS C 39 -0.995 1.643 -3.221 1.00 0.59 H new ATOM 0 HE2 HIS C 39 0.778 3.466 -3.160 1.00 0.56 H new ATOM 540 N PHE C 40 -4.722 8.019 -0.542 1.00 0.41 N ATOM 541 CA PHE C 40 -6.018 8.589 -0.200 1.00 0.49 C ATOM 542 C PHE C 40 -5.912 10.109 -0.045 1.00 0.54 C ATOM 543 O PHE C 40 -6.125 10.651 1.041 1.00 0.72 O ATOM 544 CB PHE C 40 -6.549 7.957 1.093 1.00 0.51 C ATOM 545 CG PHE C 40 -6.633 6.456 1.039 1.00 0.56 C ATOM 546 CD1 PHE C 40 -7.772 5.827 0.564 1.00 0.71 C ATOM 547 CD2 PHE C 40 -5.569 5.675 1.461 1.00 0.55 C ATOM 548 CE1 PHE C 40 -7.847 4.449 0.511 1.00 0.80 C ATOM 549 CE2 PHE C 40 -5.638 4.297 1.409 1.00 0.66 C ATOM 550 CZ PHE C 40 -6.778 3.683 0.934 1.00 0.77 C ATOM 0 H PHE C 40 -3.954 8.329 0.054 1.00 0.41 H new ATOM 0 HA PHE C 40 -6.717 8.373 -1.008 1.00 0.49 H new ATOM 0 HB2 PHE C 40 -5.903 8.247 1.921 1.00 0.51 H new ATOM 0 HB3 PHE C 40 -7.539 8.361 1.305 1.00 0.51 H new ATOM 0 HD1 PHE C 40 -8.611 6.421 0.231 1.00 0.71 H new ATOM 0 HD2 PHE C 40 -4.674 6.150 1.835 1.00 0.55 H new ATOM 0 HE1 PHE C 40 -8.741 3.970 0.139 1.00 0.80 H new ATOM 0 HE2 PHE C 40 -4.800 3.701 1.740 1.00 0.66 H new ATOM 0 HZ PHE C 40 -6.835 2.605 0.893 1.00 0.77 H new ATOM 560 N PRO C 41 -5.602 10.823 -1.143 1.00 0.89 N ATOM 561 CA PRO C 41 -5.391 12.271 -1.123 1.00 1.04 C ATOM 562 C PRO C 41 -6.702 13.050 -1.100 1.00 1.30 C ATOM 563 O PRO C 41 -6.707 14.277 -1.173 1.00 1.93 O ATOM 564 CB PRO C 41 -4.633 12.552 -2.434 1.00 1.81 C ATOM 565 CG PRO C 41 -4.409 11.219 -3.079 1.00 2.12 C ATOM 566 CD PRO C 41 -5.433 10.292 -2.498 1.00 1.43 C ATOM 0 HA PRO C 41 -4.852 12.583 -0.228 1.00 1.04 H new ATOM 0 HB2 PRO C 41 -5.211 13.208 -3.085 1.00 1.81 H new ATOM 0 HB3 PRO C 41 -3.686 13.053 -2.236 1.00 1.81 H new ATOM 0 HG2 PRO C 41 -4.517 11.288 -4.161 1.00 2.12 H new ATOM 0 HG3 PRO C 41 -3.400 10.856 -2.882 1.00 2.12 H new ATOM 0 HD2 PRO C 41 -6.366 10.312 -3.062 1.00 1.43 H new ATOM 0 HD3 PRO C 41 -5.087 9.258 -2.489 1.00 1.43 H new ATOM 574 N ALA C 42 -7.811 12.331 -0.989 1.00 1.64 N ATOM 575 CA ALA C 42 -9.131 12.948 -0.989 1.00 2.34 C ATOM 576 C ALA C 42 -9.493 13.484 0.393 1.00 1.92 C ATOM 577 O ALA C 42 -10.603 13.972 0.608 1.00 2.41 O ATOM 578 CB ALA C 42 -10.177 11.952 -1.467 1.00 3.30 C ATOM 0 H ALA C 42 -7.822 11.315 -0.897 1.00 1.64 H new ATOM 0 HA ALA C 42 -9.109 13.793 -1.677 1.00 2.34 H new ATOM 0 HB1 ALA C 42 -11.159 12.425 -1.462 1.00 3.30 H new ATOM 0 HB2 ALA C 42 -9.935 11.628 -2.479 1.00 3.30 H new ATOM 0 HB3 ALA C 42 -10.187 11.088 -0.802 1.00 3.30 H new ATOM 584 N GLY C 43 -8.560 13.381 1.331 1.00 1.37 N ATOM 585 CA GLY C 43 -8.789 13.905 2.665 1.00 1.46 C ATOM 586 C GLY C 43 -9.140 12.824 3.665 1.00 1.21 C ATOM 587 O GLY C 43 -9.516 13.116 4.801 1.00 1.41 O ATOM 0 H GLY C 43 -7.649 12.944 1.193 1.00 1.37 H new ATOM 0 HA2 GLY C 43 -7.896 14.431 3.003 1.00 1.46 H new ATOM 0 HA3 GLY C 43 -9.596 14.637 2.630 1.00 1.46 H new ATOM 591 N THR C 44 -9.023 11.574 3.240 1.00 0.90 N ATOM 592 CA THR C 44 -9.296 10.438 4.106 1.00 0.76 C ATOM 593 C THR C 44 -8.243 10.355 5.213 1.00 0.65 C ATOM 594 O THR C 44 -7.045 10.403 4.938 1.00 0.73 O ATOM 595 CB THR C 44 -9.293 9.131 3.290 1.00 0.83 C ATOM 596 OG1 THR C 44 -10.066 9.309 2.090 1.00 1.03 O ATOM 597 CG2 THR C 44 -9.865 7.977 4.101 1.00 0.99 C ATOM 0 H THR C 44 -8.739 11.321 2.294 1.00 0.90 H new ATOM 0 HA THR C 44 -10.279 10.574 4.556 1.00 0.76 H new ATOM 0 HB THR C 44 -8.262 8.890 3.033 1.00 0.83 H new ATOM 0 HG1 THR C 44 -10.061 8.477 1.572 1.00 1.03 H new ATOM 0 HG21 THR C 44 -9.851 7.068 3.500 1.00 0.99 H new ATOM 0 HG22 THR C 44 -9.263 7.829 4.998 1.00 0.99 H new ATOM 0 HG23 THR C 44 -10.891 8.207 4.387 1.00 0.99 H new ATOM 605 N SER C 45 -8.684 10.245 6.457 1.00 0.67 N ATOM 606 CA SER C 45 -7.770 10.196 7.586 1.00 0.69 C ATOM 607 C SER C 45 -7.378 8.753 7.897 1.00 0.61 C ATOM 608 O SER C 45 -8.161 7.827 7.673 1.00 0.66 O ATOM 609 CB SER C 45 -8.417 10.863 8.801 1.00 0.91 C ATOM 610 OG SER C 45 -9.728 10.369 9.023 1.00 1.60 O ATOM 0 H SER C 45 -9.671 10.188 6.710 1.00 0.67 H new ATOM 0 HA SER C 45 -6.860 10.740 7.333 1.00 0.69 H new ATOM 0 HB2 SER C 45 -7.805 10.685 9.685 1.00 0.91 H new ATOM 0 HB3 SER C 45 -8.453 11.942 8.650 1.00 0.91 H new ATOM 0 HG SER C 45 -10.116 10.812 9.806 1.00 1.60 H new ATOM 616 N ARG C 46 -6.164 8.567 8.406 1.00 0.66 N ATOM 617 CA ARG C 46 -5.648 7.233 8.685 1.00 0.70 C ATOM 618 C ARG C 46 -6.231 6.674 9.979 1.00 0.82 C ATOM 619 O ARG C 46 -6.084 7.274 11.046 1.00 0.97 O ATOM 620 CB ARG C 46 -4.120 7.250 8.780 1.00 0.86 C ATOM 621 CG ARG C 46 -3.529 5.894 9.141 1.00 1.10 C ATOM 622 CD ARG C 46 -2.023 5.960 9.323 1.00 1.09 C ATOM 623 NE ARG C 46 -1.635 6.882 10.386 1.00 1.43 N ATOM 624 CZ ARG C 46 -0.743 6.601 11.334 1.00 1.76 C ATOM 625 NH1 ARG C 46 -0.179 5.400 11.392 1.00 1.65 N ATOM 626 NH2 ARG C 46 -0.418 7.523 12.228 1.00 2.68 N ATOM 0 H ARG C 46 -5.520 9.324 8.633 1.00 0.66 H new ATOM 0 HA ARG C 46 -5.949 6.589 7.859 1.00 0.70 H new ATOM 0 HB2 ARG C 46 -3.706 7.578 7.826 1.00 0.86 H new ATOM 0 HB3 ARG C 46 -3.817 7.983 9.528 1.00 0.86 H new ATOM 0 HG2 ARG C 46 -3.990 5.531 10.060 1.00 1.10 H new ATOM 0 HG3 ARG C 46 -3.768 5.174 8.358 1.00 1.10 H new ATOM 0 HD2 ARG C 46 -1.643 4.964 9.551 1.00 1.09 H new ATOM 0 HD3 ARG C 46 -1.559 6.272 8.387 1.00 1.09 H new ATOM 0 HE ARG C 46 -2.076 7.802 10.404 1.00 1.43 H new ATOM 0 HH11 ARG C 46 -0.428 4.686 10.708 1.00 1.65 H new ATOM 0 HH12 ARG C 46 0.503 5.192 12.121 1.00 1.65 H new ATOM 0 HH21 ARG C 46 -0.851 8.446 12.189 1.00 2.68 H new ATOM 0 HH22 ARG C 46 0.265 7.310 12.955 1.00 2.68 H new ATOM 640 N PRO C 47 -6.897 5.515 9.897 1.00 0.82 N ATOM 641 CA PRO C 47 -7.454 4.837 11.068 1.00 1.01 C ATOM 642 C PRO C 47 -6.357 4.229 11.935 1.00 1.13 C ATOM 643 O PRO C 47 -5.259 3.939 11.454 1.00 1.14 O ATOM 644 CB PRO C 47 -8.328 3.740 10.461 1.00 1.02 C ATOM 645 CG PRO C 47 -7.722 3.459 9.132 1.00 0.83 C ATOM 646 CD PRO C 47 -7.143 4.760 8.653 1.00 0.70 C ATOM 0 HA PRO C 47 -8.003 5.516 11.721 1.00 1.01 H new ATOM 0 HB2 PRO C 47 -8.335 2.849 11.088 1.00 1.02 H new ATOM 0 HB3 PRO C 47 -9.363 4.069 10.362 1.00 1.02 H new ATOM 0 HG2 PRO C 47 -6.949 2.694 9.210 1.00 0.83 H new ATOM 0 HG3 PRO C 47 -8.471 3.085 8.434 1.00 0.83 H new ATOM 0 HD2 PRO C 47 -6.222 4.605 8.090 1.00 0.70 H new ATOM 0 HD3 PRO C 47 -7.834 5.287 7.995 1.00 0.70 H new ATOM 654 N GLY C 48 -6.661 4.045 13.214 1.00 1.31 N ATOM 655 CA GLY C 48 -5.708 3.450 14.129 1.00 1.49 C ATOM 656 C GLY C 48 -5.557 1.963 13.895 1.00 1.61 C ATOM 657 O GLY C 48 -4.575 1.353 14.317 1.00 1.90 O ATOM 0 H GLY C 48 -7.555 4.299 13.634 1.00 1.31 H new ATOM 0 HA2 GLY C 48 -4.740 3.936 14.012 1.00 1.49 H new ATOM 0 HA3 GLY C 48 -6.031 3.625 15.155 1.00 1.49 H new ATOM 661 N THR C 49 -6.544 1.382 13.230 1.00 1.53 N ATOM 662 CA THR C 49 -6.501 -0.017 12.859 1.00 1.70 C ATOM 663 C THR C 49 -7.223 -0.233 11.532 1.00 1.25 C ATOM 664 O THR C 49 -8.235 0.414 11.248 1.00 1.89 O ATOM 665 CB THR C 49 -7.119 -0.919 13.952 1.00 2.25 C ATOM 666 OG1 THR C 49 -7.154 -2.283 13.509 1.00 2.72 O ATOM 667 CG2 THR C 49 -8.522 -0.459 14.313 1.00 2.75 C ATOM 0 H THR C 49 -7.391 1.867 12.935 1.00 1.53 H new ATOM 0 HA THR C 49 -5.453 -0.297 12.750 1.00 1.70 H new ATOM 0 HB THR C 49 -6.493 -0.845 14.841 1.00 2.25 H new ATOM 0 HG1 THR C 49 -7.546 -2.845 14.210 1.00 2.72 H new ATOM 0 HG21 THR C 49 -8.932 -1.112 15.084 1.00 2.75 H new ATOM 0 HG22 THR C 49 -8.485 0.564 14.686 1.00 2.75 H new ATOM 0 HG23 THR C 49 -9.157 -0.499 13.428 1.00 2.75 H new ATOM 675 N GLY C 50 -6.684 -1.120 10.711 1.00 0.82 N ATOM 676 CA GLY C 50 -7.308 -1.431 9.445 1.00 0.74 C ATOM 677 C GLY C 50 -6.683 -0.674 8.294 1.00 0.57 C ATOM 678 O GLY C 50 -7.384 -0.010 7.528 1.00 0.60 O ATOM 0 H GLY C 50 -5.822 -1.631 10.901 1.00 0.82 H new ATOM 0 HA2 GLY C 50 -7.230 -2.502 9.258 1.00 0.74 H new ATOM 0 HA3 GLY C 50 -8.371 -1.194 9.498 1.00 0.74 H new ATOM 682 N LEU C 51 -5.364 -0.753 8.185 1.00 0.50 N ATOM 683 CA LEU C 51 -4.646 -0.120 7.086 1.00 0.41 C ATOM 684 C LEU C 51 -4.763 -0.962 5.821 1.00 0.32 C ATOM 685 O LEU C 51 -4.369 -2.129 5.793 1.00 0.33 O ATOM 686 CB LEU C 51 -3.170 0.076 7.457 1.00 0.50 C ATOM 687 CG LEU C 51 -2.808 1.422 8.099 1.00 0.57 C ATOM 688 CD1 LEU C 51 -2.878 2.537 7.072 1.00 0.87 C ATOM 689 CD2 LEU C 51 -3.723 1.737 9.274 1.00 0.86 C ATOM 0 H LEU C 51 -4.767 -1.251 8.846 1.00 0.50 H new ATOM 0 HA LEU C 51 -5.092 0.856 6.897 1.00 0.41 H new ATOM 0 HB2 LEU C 51 -2.880 -0.720 8.143 1.00 0.50 H new ATOM 0 HB3 LEU C 51 -2.570 -0.046 6.555 1.00 0.50 H new ATOM 0 HG LEU C 51 -1.787 1.347 8.473 1.00 0.57 H new ATOM 0 HD11 LEU C 51 -2.618 3.484 7.545 1.00 0.87 H new ATOM 0 HD12 LEU C 51 -2.177 2.331 6.263 1.00 0.87 H new ATOM 0 HD13 LEU C 51 -3.889 2.598 6.669 1.00 0.87 H new ATOM 0 HD21 LEU C 51 -3.441 2.697 9.707 1.00 0.86 H new ATOM 0 HD22 LEU C 51 -4.756 1.784 8.929 1.00 0.86 H new ATOM 0 HD23 LEU C 51 -3.628 0.956 10.029 1.00 0.86 H new ATOM 701 N ARG C 52 -5.291 -0.362 4.768 1.00 0.32 N ATOM 702 CA ARG C 52 -5.499 -1.068 3.516 1.00 0.33 C ATOM 703 C ARG C 52 -4.883 -0.298 2.363 1.00 0.32 C ATOM 704 O ARG C 52 -5.003 0.923 2.281 1.00 0.42 O ATOM 705 CB ARG C 52 -6.993 -1.270 3.249 1.00 0.48 C ATOM 706 CG ARG C 52 -7.700 -2.133 4.281 1.00 0.66 C ATOM 707 CD ARG C 52 -9.166 -2.326 3.929 1.00 0.79 C ATOM 708 NE ARG C 52 -9.893 -1.059 3.883 1.00 1.33 N ATOM 709 CZ ARG C 52 -11.158 -0.938 3.491 1.00 1.77 C ATOM 710 NH1 ARG C 52 -11.819 -1.993 3.034 1.00 1.77 N ATOM 711 NH2 ARG C 52 -11.752 0.247 3.527 1.00 2.65 N ATOM 0 H ARG C 52 -5.584 0.615 4.756 1.00 0.32 H new ATOM 0 HA ARG C 52 -5.017 -2.042 3.598 1.00 0.33 H new ATOM 0 HB2 ARG C 52 -7.479 -0.295 3.213 1.00 0.48 H new ATOM 0 HB3 ARG C 52 -7.117 -1.724 2.266 1.00 0.48 H new ATOM 0 HG2 ARG C 52 -7.208 -3.104 4.345 1.00 0.66 H new ATOM 0 HG3 ARG C 52 -7.618 -1.669 5.264 1.00 0.66 H new ATOM 0 HD2 ARG C 52 -9.244 -2.823 2.962 1.00 0.79 H new ATOM 0 HD3 ARG C 52 -9.631 -2.984 4.664 1.00 0.79 H new ATOM 0 HE ARG C 52 -9.399 -0.214 4.170 1.00 1.33 H new ATOM 0 HH11 ARG C 52 -11.357 -2.901 2.982 1.00 1.77 H new ATOM 0 HH12 ARG C 52 -12.789 -1.896 2.734 1.00 1.77 H new ATOM 0 HH21 ARG C 52 -11.239 1.065 3.855 1.00 2.65 H new ATOM 0 HH22 ARG C 52 -12.722 0.340 3.226 1.00 2.65 H new ATOM 725 N CYS C 53 -4.219 -1.018 1.474 1.00 0.33 N ATOM 726 CA CYS C 53 -3.654 -0.418 0.279 1.00 0.41 C ATOM 727 C CYS C 53 -4.777 -0.074 -0.698 1.00 0.45 C ATOM 728 O CYS C 53 -5.948 -0.301 -0.393 1.00 0.47 O ATOM 729 CB CYS C 53 -2.651 -1.370 -0.374 1.00 0.47 C ATOM 730 SG CYS C 53 -3.415 -2.788 -1.190 1.00 0.49 S ATOM 0 H CYS C 53 -4.058 -2.022 1.559 1.00 0.33 H new ATOM 0 HA CYS C 53 -3.126 0.495 0.553 1.00 0.41 H new ATOM 0 HB2 CYS C 53 -2.062 -0.816 -1.105 1.00 0.47 H new ATOM 0 HB3 CYS C 53 -1.958 -1.730 0.387 1.00 0.47 H new ATOM 0 HG CYS C 53 -2.842 -3.882 -0.785 1.00 0.49 H new ATOM 735 N ARG C 54 -4.440 0.429 -1.875 1.00 0.58 N ATOM 736 CA ARG C 54 -5.462 0.904 -2.800 1.00 0.68 C ATOM 737 C ARG C 54 -6.310 -0.259 -3.308 1.00 0.64 C ATOM 738 O ARG C 54 -7.533 -0.152 -3.404 1.00 0.68 O ATOM 739 CB ARG C 54 -4.821 1.650 -3.972 1.00 0.87 C ATOM 740 CG ARG C 54 -5.817 2.410 -4.835 1.00 1.28 C ATOM 741 CD ARG C 54 -6.600 3.429 -4.016 1.00 1.82 C ATOM 742 NE ARG C 54 -7.501 4.230 -4.840 1.00 2.43 N ATOM 743 CZ ARG C 54 -8.474 4.995 -4.346 1.00 3.20 C ATOM 744 NH1 ARG C 54 -8.680 5.046 -3.036 1.00 3.47 N ATOM 745 NH2 ARG C 54 -9.239 5.711 -5.159 1.00 4.09 N ATOM 0 H ARG C 54 -3.481 0.519 -2.211 1.00 0.58 H new ATOM 0 HA ARG C 54 -6.112 1.596 -2.265 1.00 0.68 H new ATOM 0 HB2 ARG C 54 -4.082 2.351 -3.584 1.00 0.87 H new ATOM 0 HB3 ARG C 54 -4.285 0.935 -4.596 1.00 0.87 H new ATOM 0 HG2 ARG C 54 -5.288 2.918 -5.641 1.00 1.28 H new ATOM 0 HG3 ARG C 54 -6.508 1.707 -5.300 1.00 1.28 H new ATOM 0 HD2 ARG C 54 -7.177 2.910 -3.250 1.00 1.82 H new ATOM 0 HD3 ARG C 54 -5.903 4.088 -3.498 1.00 1.82 H new ATOM 0 HE ARG C 54 -7.379 4.202 -5.852 1.00 2.43 H new ATOM 0 HH11 ARG C 54 -8.093 4.499 -2.406 1.00 3.47 H new ATOM 0 HH12 ARG C 54 -9.425 5.632 -2.659 1.00 3.47 H new ATOM 0 HH21 ARG C 54 -9.084 5.677 -6.167 1.00 4.09 H new ATOM 0 HH22 ARG C 54 -9.983 6.295 -4.777 1.00 4.09 H new ATOM 759 N SER C 55 -5.658 -1.379 -3.592 1.00 0.62 N ATOM 760 CA SER C 55 -6.337 -2.546 -4.135 1.00 0.65 C ATOM 761 C SER C 55 -7.290 -3.166 -3.111 1.00 0.60 C ATOM 762 O SER C 55 -8.421 -3.521 -3.442 1.00 0.68 O ATOM 763 CB SER C 55 -5.304 -3.572 -4.582 1.00 0.72 C ATOM 764 OG SER C 55 -4.284 -2.950 -5.345 1.00 1.54 O ATOM 0 H SER C 55 -4.655 -1.503 -3.454 1.00 0.62 H new ATOM 0 HA SER C 55 -6.933 -2.230 -4.991 1.00 0.65 H new ATOM 0 HB2 SER C 55 -4.868 -4.061 -3.711 1.00 0.72 H new ATOM 0 HB3 SER C 55 -5.787 -4.349 -5.175 1.00 0.72 H new ATOM 0 HG SER C 55 -3.627 -3.622 -5.623 1.00 1.54 H new ATOM 770 N CYS C 56 -6.838 -3.284 -1.865 1.00 0.52 N ATOM 771 CA CYS C 56 -7.675 -3.840 -0.804 1.00 0.54 C ATOM 772 C CYS C 56 -8.781 -2.861 -0.417 1.00 0.61 C ATOM 773 O CYS C 56 -9.766 -3.243 0.210 1.00 0.72 O ATOM 774 CB CYS C 56 -6.841 -4.211 0.424 1.00 0.50 C ATOM 775 SG CYS C 56 -5.620 -5.515 0.128 1.00 0.65 S ATOM 0 H CYS C 56 -5.904 -3.004 -1.566 1.00 0.52 H new ATOM 0 HA CYS C 56 -8.135 -4.750 -1.189 1.00 0.54 H new ATOM 0 HB2 CYS C 56 -6.325 -3.320 0.781 1.00 0.50 H new ATOM 0 HB3 CYS C 56 -7.512 -4.531 1.221 1.00 0.50 H new ATOM 0 HG CYS C 56 -4.544 -5.265 0.813 1.00 0.65 H new ATOM 780 N SER C 57 -8.614 -1.600 -0.798 1.00 0.62 N ATOM 781 CA SER C 57 -9.632 -0.590 -0.554 1.00 0.74 C ATOM 782 C SER C 57 -10.645 -0.563 -1.695 1.00 0.89 C ATOM 783 O SER C 57 -11.346 0.429 -1.894 1.00 1.13 O ATOM 784 CB SER C 57 -8.994 0.788 -0.377 1.00 0.78 C ATOM 785 OG SER C 57 -8.131 0.806 0.749 1.00 1.25 O ATOM 0 H SER C 57 -7.783 -1.254 -1.277 1.00 0.62 H new ATOM 0 HA SER C 57 -10.154 -0.849 0.367 1.00 0.74 H new ATOM 0 HB2 SER C 57 -8.433 1.051 -1.274 1.00 0.78 H new ATOM 0 HB3 SER C 57 -9.773 1.541 -0.255 1.00 0.78 H new ATOM 0 HG SER C 57 -7.253 0.453 0.494 1.00 1.25 H new ATOM 791 N GLY C 58 -10.699 -1.651 -2.459 1.00 0.86 N ATOM 792 CA GLY C 58 -11.726 -1.796 -3.466 1.00 1.06 C ATOM 793 C GLY C 58 -13.087 -1.920 -2.820 1.00 1.50 C ATOM 794 O GLY C 58 -14.067 -1.337 -3.285 1.00 2.19 O ATOM 0 H GLY C 58 -10.047 -2.433 -2.395 1.00 0.86 H new ATOM 0 HA2 GLY C 58 -11.712 -0.936 -4.135 1.00 1.06 H new ATOM 0 HA3 GLY C 58 -11.524 -2.677 -4.075 1.00 1.06 H new