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 151:sc= 2.11 USER MOD Set 1.2: C 30 CYS SG : rot -48:sc= 0.502 USER MOD Set 1.3: C 53 CYS SG : rot -133:sc= 1.02 USER MOD Set 1.4: C 56 CYS SG : rot 144:sc= -0.0697 USER MOD Set 2.1: C 28 THR OG1 : rot 150:sc= 0 USER MOD Set 2.2: C 29 HIS : no HD1:sc= -0.18 X(o=-0.18,f=-0.0099) USER MOD Set 3.1: C 15 CYS SG : rot -165:sc= 0.648 USER MOD Set 3.2: C 18 CYS SG : rot -71:sc= 1.33 USER MOD Set 3.3: C 35 HIS : no HE2:sc= -1.02 K(o=0.13,f=-0.4) USER MOD Set 3.4: C 38 CYS SG : rot -165:sc= -0.819 USER MOD Single : C 22 THR OG1 : rot 114:sc= 1.11 USER MOD Single : C 39 HIS : no HD1:sc= -1.5 K(o=-1.5,f=-2.8!) USER MOD Single : C 44 THR OG1 : rot 79:sc= 0.83 USER MOD Single : C 45 SER OG : rot 180:sc= 0 USER MOD Single : C 49 THR OG1 : rot 180:sc= 0.05 USER MOD Single : C 55 SER OG : rot 180:sc= 0 USER MOD Single : C 57 SER OG : rot -92:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 167 N ARG C 14 7.171 -1.081 -2.068 1.00 1.06 N ATOM 168 CA ARG C 14 7.598 0.302 -1.894 1.00 0.77 C ATOM 169 C ARG C 14 6.535 1.222 -2.476 1.00 0.65 C ATOM 170 O ARG C 14 5.884 0.874 -3.462 1.00 0.73 O ATOM 171 CB ARG C 14 8.940 0.547 -2.595 1.00 0.75 C ATOM 172 CG ARG C 14 9.464 1.966 -2.429 1.00 1.01 C ATOM 173 CD ARG C 14 10.699 2.213 -3.276 1.00 1.12 C ATOM 174 NE ARG C 14 11.829 1.381 -2.870 1.00 1.74 N ATOM 175 CZ ARG C 14 12.978 1.310 -3.541 1.00 2.20 C ATOM 176 NH1 ARG C 14 13.140 2.001 -4.663 1.00 2.19 N ATOM 177 NH2 ARG C 14 13.964 0.546 -3.091 1.00 3.18 N ATOM 0 HA ARG C 14 7.727 0.506 -0.831 1.00 0.77 H new ATOM 0 HB2 ARG C 14 9.678 -0.152 -2.203 1.00 0.75 H new ATOM 0 HB3 ARG C 14 8.830 0.331 -3.658 1.00 0.75 H new ATOM 0 HG2 ARG C 14 8.685 2.676 -2.706 1.00 1.01 H new ATOM 0 HG3 ARG C 14 9.700 2.146 -1.380 1.00 1.01 H new ATOM 0 HD2 ARG C 14 10.464 2.016 -4.322 1.00 1.12 H new ATOM 0 HD3 ARG C 14 10.981 3.264 -3.205 1.00 1.12 H new ATOM 0 HE ARG C 14 11.733 0.821 -2.023 1.00 1.74 H new ATOM 0 HH11 ARG C 14 12.384 2.589 -5.014 1.00 2.19 H new ATOM 0 HH12 ARG C 14 14.021 1.944 -5.174 1.00 2.19 H new ATOM 0 HH21 ARG C 14 13.843 0.012 -2.230 1.00 3.18 H new ATOM 0 HH22 ARG C 14 14.843 0.492 -3.605 1.00 3.18 H new ATOM 191 N CYS C 15 6.345 2.379 -1.860 1.00 0.53 N ATOM 192 CA CYS C 15 5.377 3.346 -2.347 1.00 0.46 C ATOM 193 C CYS C 15 5.890 3.976 -3.639 1.00 0.42 C ATOM 194 O CYS C 15 6.754 4.855 -3.618 1.00 0.40 O ATOM 195 CB CYS C 15 5.140 4.408 -1.270 1.00 0.46 C ATOM 196 SG CYS C 15 3.960 5.705 -1.709 1.00 0.48 S ATOM 0 H CYS C 15 6.849 2.670 -1.022 1.00 0.53 H new ATOM 0 HA CYS C 15 4.429 2.853 -2.562 1.00 0.46 H new ATOM 0 HB2 CYS C 15 4.789 3.912 -0.365 1.00 0.46 H new ATOM 0 HB3 CYS C 15 6.095 4.875 -1.028 1.00 0.46 H new ATOM 0 HG CYS C 15 4.069 6.693 -0.871 1.00 0.48 H new ATOM 201 N GLY C 16 5.331 3.537 -4.761 1.00 0.56 N ATOM 202 CA GLY C 16 5.798 3.984 -6.059 1.00 0.65 C ATOM 203 C GLY C 16 5.102 5.241 -6.515 1.00 0.54 C ATOM 204 O GLY C 16 5.427 5.800 -7.563 1.00 0.61 O ATOM 0 H GLY C 16 4.556 2.874 -4.794 1.00 0.56 H new ATOM 0 HA2 GLY C 16 6.872 4.162 -6.015 1.00 0.65 H new ATOM 0 HA3 GLY C 16 5.636 3.195 -6.793 1.00 0.65 H new ATOM 208 N VAL C 17 4.137 5.687 -5.727 1.00 0.52 N ATOM 209 CA VAL C 17 3.424 6.922 -6.018 1.00 0.65 C ATOM 210 C VAL C 17 4.368 8.111 -5.859 1.00 0.66 C ATOM 211 O VAL C 17 4.224 9.135 -6.528 1.00 0.86 O ATOM 212 CB VAL C 17 2.201 7.101 -5.094 1.00 0.78 C ATOM 213 CG1 VAL C 17 1.386 8.321 -5.496 1.00 1.04 C ATOM 214 CG2 VAL C 17 1.334 5.851 -5.105 1.00 0.94 C ATOM 0 H VAL C 17 3.828 5.212 -4.879 1.00 0.52 H new ATOM 0 HA VAL C 17 3.065 6.869 -7.046 1.00 0.65 H new ATOM 0 HB VAL C 17 2.566 7.259 -4.079 1.00 0.78 H new ATOM 0 HG11 VAL C 17 0.530 8.423 -4.828 1.00 1.04 H new ATOM 0 HG12 VAL C 17 2.008 9.213 -5.427 1.00 1.04 H new ATOM 0 HG13 VAL C 17 1.034 8.202 -6.521 1.00 1.04 H new ATOM 0 HG21 VAL C 17 0.477 5.997 -4.448 1.00 0.94 H new ATOM 0 HG22 VAL C 17 0.985 5.659 -6.120 1.00 0.94 H new ATOM 0 HG23 VAL C 17 1.918 5.000 -4.756 1.00 0.94 H new ATOM 224 N CYS C 18 5.347 7.952 -4.978 1.00 0.55 N ATOM 225 CA CYS C 18 6.361 8.972 -4.776 1.00 0.70 C ATOM 226 C CYS C 18 7.742 8.417 -5.120 1.00 0.68 C ATOM 227 O CYS C 18 8.574 9.112 -5.699 1.00 0.84 O ATOM 228 CB CYS C 18 6.334 9.474 -3.330 1.00 0.82 C ATOM 229 SG CYS C 18 6.697 8.199 -2.104 1.00 0.82 S ATOM 0 H CYS C 18 5.458 7.124 -4.392 1.00 0.55 H new ATOM 0 HA CYS C 18 6.147 9.812 -5.437 1.00 0.70 H new ATOM 0 HB2 CYS C 18 7.057 10.283 -3.223 1.00 0.82 H new ATOM 0 HB3 CYS C 18 5.351 9.896 -3.121 1.00 0.82 H new ATOM 0 HG CYS C 18 5.696 7.373 -2.027 1.00 0.82 H new ATOM 234 N GLY C 19 7.972 7.154 -4.765 1.00 0.60 N ATOM 235 CA GLY C 19 9.249 6.523 -5.036 1.00 0.67 C ATOM 236 C GLY C 19 10.013 6.227 -3.761 1.00 0.68 C ATOM 237 O GLY C 19 11.065 5.586 -3.787 1.00 0.77 O ATOM 0 H GLY C 19 7.293 6.557 -4.293 1.00 0.60 H new ATOM 0 HA2 GLY C 19 9.087 5.596 -5.586 1.00 0.67 H new ATOM 0 HA3 GLY C 19 9.847 7.173 -5.675 1.00 0.67 H new ATOM 241 N ASP C 20 9.474 6.687 -2.644 1.00 0.70 N ATOM 242 CA ASP C 20 10.120 6.520 -1.350 1.00 0.70 C ATOM 243 C ASP C 20 9.371 5.496 -0.501 1.00 0.52 C ATOM 244 O ASP C 20 8.149 5.368 -0.596 1.00 0.44 O ATOM 245 CB ASP C 20 10.185 7.871 -0.630 1.00 0.80 C ATOM 246 CG ASP C 20 10.769 7.770 0.763 1.00 1.30 C ATOM 247 OD1 ASP C 20 12.006 7.769 0.890 1.00 1.40 O ATOM 248 OD2 ASP C 20 9.995 7.693 1.741 1.00 2.10 O ATOM 0 H ASP C 20 8.584 7.183 -2.607 1.00 0.70 H new ATOM 0 HA ASP C 20 11.133 6.150 -1.506 1.00 0.70 H new ATOM 0 HB2 ASP C 20 10.785 8.563 -1.221 1.00 0.80 H new ATOM 0 HB3 ASP C 20 9.182 8.292 -0.568 1.00 0.80 H new ATOM 253 N GLY C 21 10.111 4.754 0.314 1.00 0.55 N ATOM 254 CA GLY C 21 9.507 3.760 1.180 1.00 0.51 C ATOM 255 C GLY C 21 9.784 4.037 2.647 1.00 0.45 C ATOM 256 O GLY C 21 9.615 3.161 3.496 1.00 0.51 O ATOM 0 H GLY C 21 11.126 4.824 0.390 1.00 0.55 H new ATOM 0 HA2 GLY C 21 8.430 3.740 1.012 1.00 0.51 H new ATOM 0 HA3 GLY C 21 9.889 2.773 0.919 1.00 0.51 H new ATOM 260 N THR C 22 10.206 5.259 2.948 1.00 0.44 N ATOM 261 CA THR C 22 10.572 5.637 4.305 1.00 0.46 C ATOM 262 C THR C 22 9.323 5.951 5.129 1.00 0.39 C ATOM 263 O THR C 22 8.436 6.676 4.662 1.00 0.41 O ATOM 264 CB THR C 22 11.506 6.863 4.297 1.00 0.60 C ATOM 265 OG1 THR C 22 12.523 6.691 3.300 1.00 1.06 O ATOM 266 CG2 THR C 22 12.162 7.061 5.653 1.00 0.90 C ATOM 0 H THR C 22 10.303 6.009 2.264 1.00 0.44 H new ATOM 0 HA THR C 22 11.097 4.796 4.758 1.00 0.46 H new ATOM 0 HB THR C 22 10.906 7.744 4.070 1.00 0.60 H new ATOM 0 HG1 THR C 22 12.404 7.359 2.593 1.00 1.06 H new ATOM 0 HG21 THR C 22 12.815 7.933 5.617 1.00 0.90 H new ATOM 0 HG22 THR C 22 11.393 7.214 6.410 1.00 0.90 H new ATOM 0 HG23 THR C 22 12.749 6.178 5.906 1.00 0.90 H new ATOM 274 N ASP C 23 9.263 5.403 6.349 1.00 0.41 N ATOM 275 CA ASP C 23 8.085 5.535 7.209 1.00 0.45 C ATOM 276 C ASP C 23 6.837 5.154 6.434 1.00 0.38 C ATOM 277 O ASP C 23 5.893 5.936 6.311 1.00 0.42 O ATOM 278 CB ASP C 23 7.954 6.957 7.767 1.00 0.59 C ATOM 279 CG ASP C 23 8.740 7.165 9.046 1.00 1.39 C ATOM 280 OD1 ASP C 23 9.985 7.282 8.974 1.00 2.23 O ATOM 281 OD2 ASP C 23 8.120 7.214 10.130 1.00 1.75 O ATOM 0 H ASP C 23 10.022 4.862 6.763 1.00 0.41 H new ATOM 0 HA ASP C 23 8.204 4.859 8.056 1.00 0.45 H new ATOM 0 HB2 ASP C 23 8.297 7.669 7.016 1.00 0.59 H new ATOM 0 HB3 ASP C 23 6.902 7.173 7.954 1.00 0.59 H new ATOM 286 N VAL C 24 6.852 3.947 5.899 1.00 0.33 N ATOM 287 CA VAL C 24 5.812 3.504 4.997 1.00 0.31 C ATOM 288 C VAL C 24 4.750 2.702 5.746 1.00 0.32 C ATOM 289 O VAL C 24 5.049 2.018 6.725 1.00 0.39 O ATOM 290 CB VAL C 24 6.417 2.663 3.846 1.00 0.36 C ATOM 291 CG1 VAL C 24 6.798 1.264 4.310 1.00 1.14 C ATOM 292 CG2 VAL C 24 5.472 2.612 2.663 1.00 1.16 C ATOM 0 H VAL C 24 7.579 3.254 6.077 1.00 0.33 H new ATOM 0 HA VAL C 24 5.333 4.384 4.568 1.00 0.31 H new ATOM 0 HB VAL C 24 7.335 3.155 3.525 1.00 0.36 H new ATOM 0 HG11 VAL C 24 7.219 0.705 3.474 1.00 1.14 H new ATOM 0 HG12 VAL C 24 7.537 1.334 5.108 1.00 1.14 H new ATOM 0 HG13 VAL C 24 5.911 0.750 4.681 1.00 1.14 H new ATOM 0 HG21 VAL C 24 5.918 2.016 1.867 1.00 1.16 H new ATOM 0 HG22 VAL C 24 4.529 2.160 2.970 1.00 1.16 H new ATOM 0 HG23 VAL C 24 5.289 3.623 2.300 1.00 1.16 H new ATOM 302 N LEU C 25 3.510 2.814 5.299 1.00 0.29 N ATOM 303 CA LEU C 25 2.422 2.058 5.889 1.00 0.30 C ATOM 304 C LEU C 25 2.322 0.696 5.227 1.00 0.30 C ATOM 305 O LEU C 25 2.564 0.552 4.027 1.00 0.34 O ATOM 306 CB LEU C 25 1.092 2.809 5.752 1.00 0.31 C ATOM 307 CG LEU C 25 0.964 4.078 6.596 1.00 0.37 C ATOM 308 CD1 LEU C 25 -0.369 4.755 6.329 1.00 0.39 C ATOM 309 CD2 LEU C 25 1.105 3.756 8.077 1.00 0.48 C ATOM 0 H LEU C 25 3.233 3.422 4.528 1.00 0.29 H new ATOM 0 HA LEU C 25 2.630 1.929 6.951 1.00 0.30 H new ATOM 0 HB2 LEU C 25 0.951 3.074 4.704 1.00 0.31 H new ATOM 0 HB3 LEU C 25 0.282 2.131 6.021 1.00 0.31 H new ATOM 0 HG LEU C 25 1.767 4.760 6.315 1.00 0.37 H new ATOM 0 HD11 LEU C 25 -0.447 5.657 6.936 1.00 0.39 H new ATOM 0 HD12 LEU C 25 -0.437 5.021 5.274 1.00 0.39 H new ATOM 0 HD13 LEU C 25 -1.181 4.074 6.585 1.00 0.39 H new ATOM 0 HD21 LEU C 25 1.011 4.673 8.659 1.00 0.48 H new ATOM 0 HD22 LEU C 25 0.324 3.056 8.373 1.00 0.48 H new ATOM 0 HD23 LEU C 25 2.082 3.308 8.261 1.00 0.48 H new ATOM 321 N ARG C 26 1.980 -0.297 6.020 1.00 0.31 N ATOM 322 CA ARG C 26 1.853 -1.656 5.534 1.00 0.33 C ATOM 323 C ARG C 26 0.386 -2.053 5.481 1.00 0.29 C ATOM 324 O ARG C 26 -0.406 -1.641 6.331 1.00 0.35 O ATOM 325 CB ARG C 26 2.621 -2.608 6.453 1.00 0.42 C ATOM 326 CG ARG C 26 4.122 -2.356 6.486 1.00 0.98 C ATOM 327 CD ARG C 26 4.769 -2.638 5.140 1.00 0.95 C ATOM 328 NE ARG C 26 4.564 -4.024 4.718 1.00 1.64 N ATOM 329 CZ ARG C 26 5.416 -4.708 3.954 1.00 2.21 C ATOM 330 NH1 ARG C 26 6.534 -4.136 3.521 1.00 2.24 N ATOM 331 NH2 ARG C 26 5.147 -5.967 3.630 1.00 3.18 N ATOM 0 H ARG C 26 1.783 -0.187 7.015 1.00 0.31 H new ATOM 0 HA ARG C 26 2.271 -1.717 4.529 1.00 0.33 H new ATOM 0 HB2 ARG C 26 2.225 -2.519 7.465 1.00 0.42 H new ATOM 0 HB3 ARG C 26 2.442 -3.633 6.130 1.00 0.42 H new ATOM 0 HG2 ARG C 26 4.311 -1.321 6.771 1.00 0.98 H new ATOM 0 HG3 ARG C 26 4.580 -2.985 7.249 1.00 0.98 H new ATOM 0 HD2 ARG C 26 4.355 -1.965 4.390 1.00 0.95 H new ATOM 0 HD3 ARG C 26 5.837 -2.431 5.200 1.00 0.95 H new ATOM 0 HE ARG C 26 3.715 -4.497 5.028 1.00 1.64 H new ATOM 0 HH11 ARG C 26 6.743 -3.170 3.773 1.00 2.24 H new ATOM 0 HH12 ARG C 26 7.183 -4.663 2.937 1.00 2.24 H new ATOM 0 HH21 ARG C 26 4.291 -6.408 3.965 1.00 3.18 H new ATOM 0 HH22 ARG C 26 5.797 -6.493 3.046 1.00 3.18 H new ATOM 345 N CYS C 27 0.025 -2.832 4.473 1.00 0.29 N ATOM 346 CA CYS C 27 -1.336 -3.318 4.352 1.00 0.24 C ATOM 347 C CYS C 27 -1.570 -4.426 5.370 1.00 0.24 C ATOM 348 O CYS C 27 -0.705 -5.271 5.588 1.00 0.30 O ATOM 349 CB CYS C 27 -1.612 -3.830 2.931 1.00 0.29 C ATOM 350 SG CYS C 27 -3.373 -4.032 2.568 1.00 0.37 S ATOM 0 H CYS C 27 0.654 -3.139 3.731 1.00 0.29 H new ATOM 0 HA CYS C 27 -2.022 -2.494 4.549 1.00 0.24 H new ATOM 0 HB2 CYS C 27 -1.178 -3.135 2.212 1.00 0.29 H new ATOM 0 HB3 CYS C 27 -1.108 -4.787 2.794 1.00 0.29 H new ATOM 0 HG CYS C 27 -3.576 -3.859 1.296 1.00 0.37 H new ATOM 355 N THR C 28 -2.726 -4.402 6.012 1.00 0.25 N ATOM 356 CA THR C 28 -3.066 -5.424 6.985 1.00 0.31 C ATOM 357 C THR C 28 -3.807 -6.579 6.324 1.00 0.33 C ATOM 358 O THR C 28 -3.869 -7.684 6.860 1.00 0.44 O ATOM 359 CB THR C 28 -3.934 -4.842 8.111 1.00 0.39 C ATOM 360 OG1 THR C 28 -5.099 -4.218 7.554 1.00 0.75 O ATOM 361 CG2 THR C 28 -3.152 -3.826 8.929 1.00 0.72 C ATOM 0 H THR C 28 -3.442 -3.688 5.877 1.00 0.25 H new ATOM 0 HA THR C 28 -2.133 -5.795 7.409 1.00 0.31 H new ATOM 0 HB THR C 28 -4.235 -5.658 8.768 1.00 0.39 H new ATOM 0 HG1 THR C 28 -5.840 -4.280 8.192 1.00 0.75 H new ATOM 0 HG21 THR C 28 -3.788 -3.428 9.720 1.00 0.72 H new ATOM 0 HG22 THR C 28 -2.281 -4.309 9.372 1.00 0.72 H new ATOM 0 HG23 THR C 28 -2.826 -3.012 8.282 1.00 0.72 H new ATOM 369 N HIS C 29 -4.366 -6.316 5.150 1.00 0.31 N ATOM 370 CA HIS C 29 -5.135 -7.326 4.429 1.00 0.36 C ATOM 371 C HIS C 29 -4.242 -8.103 3.470 1.00 0.34 C ATOM 372 O HIS C 29 -4.552 -9.233 3.095 1.00 0.40 O ATOM 373 CB HIS C 29 -6.300 -6.683 3.670 1.00 0.41 C ATOM 374 CG HIS C 29 -7.395 -6.171 4.557 1.00 0.68 C ATOM 375 ND1 HIS C 29 -8.660 -6.716 4.583 1.00 0.91 N ATOM 376 CD2 HIS C 29 -7.415 -5.145 5.444 1.00 1.16 C ATOM 377 CE1 HIS C 29 -9.408 -6.050 5.443 1.00 1.23 C ATOM 378 NE2 HIS C 29 -8.677 -5.093 5.979 1.00 1.43 N ATOM 0 H HIS C 29 -4.303 -5.415 4.676 1.00 0.31 H new ATOM 0 HA HIS C 29 -5.544 -8.023 5.160 1.00 0.36 H new ATOM 0 HB2 HIS C 29 -5.918 -5.858 3.069 1.00 0.41 H new ATOM 0 HB3 HIS C 29 -6.718 -7.415 2.979 1.00 0.41 H new ATOM 0 HD2 HIS C 29 -6.590 -4.490 5.684 1.00 1.16 H new ATOM 0 HE1 HIS C 29 -10.444 -6.255 5.669 1.00 1.23 H new ATOM 0 HE2 HIS C 29 -8.998 -4.423 6.678 1.00 1.43 H new ATOM 387 N CYS C 30 -3.141 -7.488 3.064 1.00 0.29 N ATOM 388 CA CYS C 30 -2.170 -8.148 2.207 1.00 0.33 C ATOM 389 C CYS C 30 -0.787 -7.558 2.471 1.00 0.31 C ATOM 390 O CYS C 30 -0.595 -6.853 3.455 1.00 0.31 O ATOM 391 CB CYS C 30 -2.552 -7.990 0.732 1.00 0.42 C ATOM 392 SG CYS C 30 -2.063 -6.414 0.003 1.00 0.79 S ATOM 0 H CYS C 30 -2.898 -6.530 3.316 1.00 0.29 H new ATOM 0 HA CYS C 30 -2.157 -9.214 2.433 1.00 0.33 H new ATOM 0 HB2 CYS C 30 -2.094 -8.798 0.162 1.00 0.42 H new ATOM 0 HB3 CYS C 30 -3.632 -8.103 0.634 1.00 0.42 H new ATOM 0 HG CYS C 30 -2.428 -5.442 0.786 1.00 0.79 H new ATOM 397 N ALA C 31 0.161 -7.829 1.594 1.00 0.34 N ATOM 398 CA ALA C 31 1.496 -7.279 1.726 1.00 0.37 C ATOM 399 C ALA C 31 1.697 -6.133 0.741 1.00 0.36 C ATOM 400 O ALA C 31 1.691 -6.338 -0.473 1.00 0.42 O ATOM 401 CB ALA C 31 2.542 -8.362 1.508 1.00 0.47 C ATOM 0 H ALA C 31 0.030 -8.429 0.780 1.00 0.34 H new ATOM 0 HA ALA C 31 1.612 -6.889 2.737 1.00 0.37 H new ATOM 0 HB1 ALA C 31 3.538 -7.932 1.611 1.00 0.47 H new ATOM 0 HB2 ALA C 31 2.409 -9.150 2.249 1.00 0.47 H new ATOM 0 HB3 ALA C 31 2.429 -8.781 0.508 1.00 0.47 H new ATOM 407 N ALA C 32 1.874 -4.929 1.268 1.00 0.32 N ATOM 408 CA ALA C 32 2.062 -3.747 0.436 1.00 0.35 C ATOM 409 C ALA C 32 2.628 -2.602 1.255 1.00 0.33 C ATOM 410 O ALA C 32 2.273 -2.431 2.422 1.00 0.40 O ATOM 411 CB ALA C 32 0.748 -3.321 -0.213 1.00 0.37 C ATOM 0 H ALA C 32 1.891 -4.744 2.271 1.00 0.32 H new ATOM 0 HA ALA C 32 2.771 -4.003 -0.351 1.00 0.35 H new ATOM 0 HB1 ALA C 32 0.916 -2.437 -0.828 1.00 0.37 H new ATOM 0 HB2 ALA C 32 0.371 -4.131 -0.837 1.00 0.37 H new ATOM 0 HB3 ALA C 32 0.017 -3.090 0.562 1.00 0.37 H new ATOM 417 N ALA C 33 3.508 -1.830 0.637 1.00 0.38 N ATOM 418 CA ALA C 33 4.081 -0.653 1.267 1.00 0.38 C ATOM 419 C ALA C 33 3.572 0.596 0.567 1.00 0.37 C ATOM 420 O ALA C 33 3.816 0.795 -0.626 1.00 0.42 O ATOM 421 CB ALA C 33 5.599 -0.715 1.228 1.00 0.45 C ATOM 0 H ALA C 33 3.843 -2.001 -0.311 1.00 0.38 H new ATOM 0 HA ALA C 33 3.775 -0.620 2.313 1.00 0.38 H new ATOM 0 HB1 ALA C 33 6.012 0.174 1.704 1.00 0.45 H new ATOM 0 HB2 ALA C 33 5.941 -1.603 1.760 1.00 0.45 H new ATOM 0 HB3 ALA C 33 5.935 -0.761 0.192 1.00 0.45 H new ATOM 427 N PHE C 34 2.850 1.427 1.298 1.00 0.34 N ATOM 428 CA PHE C 34 2.233 2.606 0.720 1.00 0.36 C ATOM 429 C PHE C 34 2.175 3.740 1.731 1.00 0.32 C ATOM 430 O PHE C 34 2.218 3.513 2.935 1.00 0.36 O ATOM 431 CB PHE C 34 0.823 2.266 0.230 1.00 0.45 C ATOM 432 CG PHE C 34 -0.110 1.806 1.316 1.00 0.47 C ATOM 433 CD1 PHE C 34 -0.071 0.498 1.773 1.00 0.53 C ATOM 434 CD2 PHE C 34 -1.024 2.681 1.878 1.00 0.50 C ATOM 435 CE1 PHE C 34 -0.924 0.073 2.771 1.00 0.60 C ATOM 436 CE2 PHE C 34 -1.882 2.261 2.876 1.00 0.56 C ATOM 437 CZ PHE C 34 -1.830 0.956 3.323 1.00 0.61 C ATOM 0 H PHE C 34 2.677 1.306 2.296 1.00 0.34 H new ATOM 0 HA PHE C 34 2.839 2.934 -0.124 1.00 0.36 H new ATOM 0 HB2 PHE C 34 0.396 3.145 -0.253 1.00 0.45 H new ATOM 0 HB3 PHE C 34 0.892 1.487 -0.529 1.00 0.45 H new ATOM 0 HD1 PHE C 34 0.635 -0.197 1.343 1.00 0.53 H new ATOM 0 HD2 PHE C 34 -1.067 3.703 1.532 1.00 0.50 H new ATOM 0 HE1 PHE C 34 -0.883 -0.948 3.119 1.00 0.60 H new ATOM 0 HE2 PHE C 34 -2.592 2.952 3.306 1.00 0.56 H new ATOM 0 HZ PHE C 34 -2.498 0.626 4.105 1.00 0.61 H new ATOM 447 N HIS C 35 2.102 4.962 1.234 1.00 0.32 N ATOM 448 CA HIS C 35 1.895 6.121 2.092 1.00 0.32 C ATOM 449 C HIS C 35 0.449 6.570 1.976 1.00 0.33 C ATOM 450 O HIS C 35 -0.081 6.695 0.869 1.00 0.36 O ATOM 451 CB HIS C 35 2.821 7.274 1.696 1.00 0.33 C ATOM 452 CG HIS C 35 4.278 6.991 1.885 1.00 0.32 C ATOM 453 ND1 HIS C 35 5.210 7.491 1.023 1.00 0.42 N ATOM 454 CD2 HIS C 35 4.905 6.262 2.838 1.00 0.42 C ATOM 455 CE1 HIS C 35 6.382 7.060 1.448 1.00 0.42 C ATOM 456 NE2 HIS C 35 6.252 6.307 2.555 1.00 0.42 N ATOM 0 H HIS C 35 2.183 5.180 0.241 1.00 0.32 H new ATOM 0 HA HIS C 35 2.123 5.839 3.120 1.00 0.32 H new ATOM 0 HB2 HIS C 35 2.645 7.522 0.649 1.00 0.33 H new ATOM 0 HB3 HIS C 35 2.556 8.154 2.281 1.00 0.33 H new ATOM 0 HD1 HIS C 35 5.035 8.082 0.210 1.00 0.42 H new ATOM 0 HD2 HIS C 35 4.438 5.744 3.663 1.00 0.42 H new ATOM 0 HE1 HIS C 35 7.324 7.283 0.969 1.00 0.42 H new ATOM 464 N TRP C 36 -0.183 6.801 3.124 1.00 0.33 N ATOM 465 CA TRP C 36 -1.577 7.228 3.168 1.00 0.34 C ATOM 466 C TRP C 36 -1.773 8.522 2.390 1.00 0.28 C ATOM 467 O TRP C 36 -2.753 8.673 1.672 1.00 0.37 O ATOM 468 CB TRP C 36 -2.037 7.414 4.618 1.00 0.47 C ATOM 469 CG TRP C 36 -3.504 7.702 4.757 1.00 0.47 C ATOM 470 CD1 TRP C 36 -4.089 8.913 4.992 1.00 0.50 C ATOM 471 CD2 TRP C 36 -4.573 6.752 4.673 1.00 0.50 C ATOM 472 NE1 TRP C 36 -5.455 8.775 5.058 1.00 0.54 N ATOM 473 CE2 TRP C 36 -5.776 7.458 4.864 1.00 0.54 C ATOM 474 CE3 TRP C 36 -4.629 5.375 4.453 1.00 0.57 C ATOM 475 CZ2 TRP C 36 -7.018 6.830 4.838 1.00 0.62 C ATOM 476 CZ3 TRP C 36 -5.862 4.752 4.431 1.00 0.66 C ATOM 477 CH2 TRP C 36 -7.042 5.481 4.622 1.00 0.68 C ATOM 0 H TRP C 36 0.252 6.699 4.041 1.00 0.33 H new ATOM 0 HA TRP C 36 -2.182 6.449 2.703 1.00 0.34 H new ATOM 0 HB2 TRP C 36 -1.798 6.513 5.183 1.00 0.47 H new ATOM 0 HB3 TRP C 36 -1.472 8.231 5.066 1.00 0.47 H new ATOM 0 HD1 TRP C 36 -3.556 9.845 5.109 1.00 0.50 H new ATOM 0 HE1 TRP C 36 -6.121 9.530 5.224 1.00 0.54 H new ATOM 0 HE3 TRP C 36 -3.724 4.806 4.302 1.00 0.57 H new ATOM 0 HZ2 TRP C 36 -7.930 7.389 4.983 1.00 0.62 H new ATOM 0 HZ3 TRP C 36 -5.916 3.686 4.264 1.00 0.66 H new ATOM 0 HH2 TRP C 36 -7.991 4.966 4.598 1.00 0.68 H new ATOM 488 N ARG C 37 -0.820 9.441 2.518 1.00 0.35 N ATOM 489 CA ARG C 37 -0.916 10.740 1.861 1.00 0.44 C ATOM 490 C ARG C 37 -0.695 10.622 0.355 1.00 0.41 C ATOM 491 O ARG C 37 -1.264 11.385 -0.422 1.00 0.51 O ATOM 492 CB ARG C 37 0.092 11.721 2.459 1.00 0.61 C ATOM 493 CG ARG C 37 -0.129 12.004 3.938 1.00 0.70 C ATOM 494 CD ARG C 37 0.859 13.037 4.458 1.00 1.05 C ATOM 495 NE ARG C 37 2.249 12.652 4.200 1.00 1.72 N ATOM 496 CZ ARG C 37 3.053 13.289 3.347 1.00 2.32 C ATOM 497 NH1 ARG C 37 2.598 14.312 2.634 1.00 2.37 N ATOM 498 NH2 ARG C 37 4.309 12.889 3.191 1.00 3.33 N ATOM 0 H ARG C 37 0.027 9.310 3.071 1.00 0.35 H new ATOM 0 HA ARG C 37 -1.925 11.118 2.029 1.00 0.44 H new ATOM 0 HB2 ARG C 37 1.097 11.323 2.321 1.00 0.61 H new ATOM 0 HB3 ARG C 37 0.042 12.660 1.908 1.00 0.61 H new ATOM 0 HG2 ARG C 37 -1.147 12.361 4.094 1.00 0.70 H new ATOM 0 HG3 ARG C 37 -0.025 11.080 4.507 1.00 0.70 H new ATOM 0 HD2 ARG C 37 0.657 13.999 3.988 1.00 1.05 H new ATOM 0 HD3 ARG C 37 0.713 13.169 5.530 1.00 1.05 H new ATOM 0 HE ARG C 37 2.625 11.848 4.703 1.00 1.72 H new ATOM 0 HH11 ARG C 37 1.629 14.615 2.737 1.00 2.37 H new ATOM 0 HH12 ARG C 37 3.217 14.796 1.983 1.00 2.37 H new ATOM 0 HH21 ARG C 37 4.661 12.093 3.724 1.00 3.33 H new ATOM 0 HH22 ARG C 37 4.922 13.377 2.538 1.00 3.33 H new ATOM 512 N CYS C 38 0.132 9.666 -0.055 1.00 0.37 N ATOM 513 CA CYS C 38 0.391 9.442 -1.475 1.00 0.36 C ATOM 514 C CYS C 38 -0.814 8.797 -2.156 1.00 0.36 C ATOM 515 O CYS C 38 -0.984 8.898 -3.368 1.00 0.42 O ATOM 516 CB CYS C 38 1.629 8.564 -1.675 1.00 0.34 C ATOM 517 SG CYS C 38 3.191 9.332 -1.179 1.00 0.54 S ATOM 0 H CYS C 38 0.633 9.036 0.572 1.00 0.37 H new ATOM 0 HA CYS C 38 0.573 10.415 -1.932 1.00 0.36 H new ATOM 0 HB2 CYS C 38 1.498 7.641 -1.110 1.00 0.34 H new ATOM 0 HB3 CYS C 38 1.694 8.287 -2.727 1.00 0.34 H new ATOM 0 HG CYS C 38 4.184 8.651 -1.669 1.00 0.54 H new ATOM 522 N HIS C 39 -1.642 8.124 -1.368 1.00 0.35 N ATOM 523 CA HIS C 39 -2.825 7.462 -1.902 1.00 0.39 C ATOM 524 C HIS C 39 -4.055 8.343 -1.740 1.00 0.46 C ATOM 525 O HIS C 39 -4.762 8.625 -2.707 1.00 0.61 O ATOM 526 CB HIS C 39 -3.066 6.121 -1.201 1.00 0.43 C ATOM 527 CG HIS C 39 -2.170 5.009 -1.657 1.00 0.44 C ATOM 528 ND1 HIS C 39 -2.601 3.706 -1.778 1.00 0.55 N ATOM 529 CD2 HIS C 39 -0.857 5.001 -1.989 1.00 0.53 C ATOM 530 CE1 HIS C 39 -1.592 2.944 -2.158 1.00 0.59 C ATOM 531 NE2 HIS C 39 -0.523 3.705 -2.297 1.00 0.56 N ATOM 0 H HIS C 39 -1.517 8.022 -0.361 1.00 0.35 H new ATOM 0 HA HIS C 39 -2.650 7.282 -2.963 1.00 0.39 H new ATOM 0 HB2 HIS C 39 -2.935 6.258 -0.128 1.00 0.43 H new ATOM 0 HB3 HIS C 39 -4.102 5.824 -1.360 1.00 0.43 H new ATOM 0 HD2 HIS C 39 -0.196 5.855 -2.008 1.00 0.53 H new ATOM 0 HE1 HIS C 39 -1.634 1.878 -2.327 1.00 0.59 H new ATOM 0 HE2 HIS C 39 0.401 3.383 -2.586 1.00 0.56 H new ATOM 540 N PHE C 40 -4.295 8.782 -0.516 1.00 0.41 N ATOM 541 CA PHE C 40 -5.495 9.529 -0.186 1.00 0.49 C ATOM 542 C PHE C 40 -5.148 10.967 0.187 1.00 0.54 C ATOM 543 O PHE C 40 -4.117 11.226 0.811 1.00 0.72 O ATOM 544 CB PHE C 40 -6.223 8.855 0.983 1.00 0.51 C ATOM 545 CG PHE C 40 -6.618 7.429 0.713 1.00 0.56 C ATOM 546 CD1 PHE C 40 -7.818 7.137 0.086 1.00 0.71 C ATOM 547 CD2 PHE C 40 -5.790 6.383 1.086 1.00 0.55 C ATOM 548 CE1 PHE C 40 -8.186 5.829 -0.163 1.00 0.80 C ATOM 549 CE2 PHE C 40 -6.152 5.073 0.840 1.00 0.66 C ATOM 550 CZ PHE C 40 -7.342 4.792 0.217 1.00 0.77 C ATOM 0 H PHE C 40 -3.666 8.631 0.273 1.00 0.41 H new ATOM 0 HA PHE C 40 -6.145 9.542 -1.061 1.00 0.49 H new ATOM 0 HB2 PHE C 40 -5.581 8.884 1.863 1.00 0.51 H new ATOM 0 HB3 PHE C 40 -7.117 9.431 1.222 1.00 0.51 H new ATOM 0 HD1 PHE C 40 -8.474 7.942 -0.212 1.00 0.71 H new ATOM 0 HD2 PHE C 40 -4.850 6.594 1.575 1.00 0.55 H new ATOM 0 HE1 PHE C 40 -9.125 5.613 -0.651 1.00 0.80 H new ATOM 0 HE2 PHE C 40 -5.497 4.268 1.139 1.00 0.66 H new ATOM 0 HZ PHE C 40 -7.622 3.767 0.022 1.00 0.77 H new ATOM 560 N PRO C 41 -6.001 11.923 -0.213 1.00 0.89 N ATOM 561 CA PRO C 41 -5.858 13.326 0.177 1.00 1.04 C ATOM 562 C PRO C 41 -5.920 13.490 1.690 1.00 1.30 C ATOM 563 O PRO C 41 -6.525 12.675 2.391 1.00 1.93 O ATOM 564 CB PRO C 41 -7.057 14.014 -0.482 1.00 1.81 C ATOM 565 CG PRO C 41 -7.465 13.099 -1.580 1.00 2.12 C ATOM 566 CD PRO C 41 -7.159 11.715 -1.092 1.00 1.43 C ATOM 0 HA PRO C 41 -4.900 13.744 -0.131 1.00 1.04 H new ATOM 0 HB2 PRO C 41 -7.868 14.163 0.231 1.00 1.81 H new ATOM 0 HB3 PRO C 41 -6.786 14.997 -0.867 1.00 1.81 H new ATOM 0 HG2 PRO C 41 -8.526 13.208 -1.807 1.00 2.12 H new ATOM 0 HG3 PRO C 41 -6.919 13.320 -2.497 1.00 2.12 H new ATOM 0 HD2 PRO C 41 -8.002 11.281 -0.553 1.00 1.43 H new ATOM 0 HD3 PRO C 41 -6.925 11.039 -1.915 1.00 1.43 H new ATOM 574 N ALA C 42 -5.312 14.564 2.174 1.00 1.64 N ATOM 575 CA ALA C 42 -5.137 14.799 3.608 1.00 2.34 C ATOM 576 C ALA C 42 -6.467 14.940 4.347 1.00 1.92 C ATOM 577 O ALA C 42 -6.509 14.873 5.576 1.00 2.41 O ATOM 578 CB ALA C 42 -4.277 16.033 3.834 1.00 3.30 C ATOM 0 H ALA C 42 -4.924 15.301 1.585 1.00 1.64 H new ATOM 0 HA ALA C 42 -4.636 13.922 4.018 1.00 2.34 H new ATOM 0 HB1 ALA C 42 -4.153 16.199 4.904 1.00 3.30 H new ATOM 0 HB2 ALA C 42 -3.300 15.885 3.374 1.00 3.30 H new ATOM 0 HB3 ALA C 42 -4.761 16.901 3.386 1.00 3.30 H new ATOM 584 N GLY C 43 -7.546 15.136 3.597 1.00 1.37 N ATOM 585 CA GLY C 43 -8.864 15.236 4.193 1.00 1.46 C ATOM 586 C GLY C 43 -9.511 13.877 4.398 1.00 1.21 C ATOM 587 O GLY C 43 -10.662 13.786 4.831 1.00 1.41 O ATOM 0 H GLY C 43 -7.530 15.228 2.581 1.00 1.37 H new ATOM 0 HA2 GLY C 43 -8.788 15.748 5.152 1.00 1.46 H new ATOM 0 HA3 GLY C 43 -9.503 15.847 3.555 1.00 1.46 H new ATOM 591 N THR C 44 -8.777 12.821 4.078 1.00 0.90 N ATOM 592 CA THR C 44 -9.255 11.463 4.284 1.00 0.76 C ATOM 593 C THR C 44 -8.794 10.960 5.651 1.00 0.65 C ATOM 594 O THR C 44 -7.640 11.164 6.038 1.00 0.73 O ATOM 595 CB THR C 44 -8.729 10.520 3.185 1.00 0.83 C ATOM 596 OG1 THR C 44 -8.833 11.162 1.906 1.00 1.03 O ATOM 597 CG2 THR C 44 -9.514 9.215 3.163 1.00 0.99 C ATOM 0 H THR C 44 -7.843 12.880 3.672 1.00 0.90 H new ATOM 0 HA THR C 44 -10.344 11.471 4.239 1.00 0.76 H new ATOM 0 HB THR C 44 -7.685 10.292 3.401 1.00 0.83 H new ATOM 0 HG1 THR C 44 -8.095 11.797 1.798 1.00 1.03 H new ATOM 0 HG21 THR C 44 -9.122 8.568 2.378 1.00 0.99 H new ATOM 0 HG22 THR C 44 -9.417 8.716 4.127 1.00 0.99 H new ATOM 0 HG23 THR C 44 -10.565 9.426 2.968 1.00 0.99 H new ATOM 605 N SER C 45 -9.687 10.306 6.379 1.00 0.67 N ATOM 606 CA SER C 45 -9.387 9.867 7.732 1.00 0.69 C ATOM 607 C SER C 45 -8.760 8.475 7.735 1.00 0.61 C ATOM 608 O SER C 45 -9.268 7.549 7.099 1.00 0.66 O ATOM 609 CB SER C 45 -10.665 9.882 8.571 1.00 0.91 C ATOM 610 OG SER C 45 -11.271 11.165 8.543 1.00 1.60 O ATOM 0 H SER C 45 -10.624 10.068 6.055 1.00 0.67 H new ATOM 0 HA SER C 45 -8.663 10.555 8.168 1.00 0.69 H new ATOM 0 HB2 SER C 45 -11.364 9.136 8.191 1.00 0.91 H new ATOM 0 HB3 SER C 45 -10.433 9.607 9.600 1.00 0.91 H new ATOM 0 HG SER C 45 -12.088 11.153 9.084 1.00 1.60 H new ATOM 616 N ARG C 46 -7.645 8.345 8.445 1.00 0.66 N ATOM 617 CA ARG C 46 -6.913 7.088 8.511 1.00 0.70 C ATOM 618 C ARG C 46 -7.556 6.144 9.527 1.00 0.82 C ATOM 619 O ARG C 46 -7.613 6.448 10.722 1.00 0.97 O ATOM 620 CB ARG C 46 -5.452 7.349 8.883 1.00 0.86 C ATOM 621 CG ARG C 46 -4.547 6.141 8.704 1.00 1.10 C ATOM 622 CD ARG C 46 -3.127 6.439 9.157 1.00 1.09 C ATOM 623 NE ARG C 46 -2.579 7.630 8.508 1.00 1.43 N ATOM 624 CZ ARG C 46 -1.303 8.002 8.587 1.00 1.76 C ATOM 625 NH1 ARG C 46 -0.428 7.257 9.256 1.00 1.65 N ATOM 626 NH2 ARG C 46 -0.906 9.126 8.001 1.00 2.68 N ATOM 0 H ARG C 46 -7.227 9.102 8.986 1.00 0.66 H new ATOM 0 HA ARG C 46 -6.949 6.614 7.530 1.00 0.70 H new ATOM 0 HB2 ARG C 46 -5.073 8.169 8.273 1.00 0.86 H new ATOM 0 HB3 ARG C 46 -5.404 7.676 9.922 1.00 0.86 H new ATOM 0 HG2 ARG C 46 -4.943 5.300 9.274 1.00 1.10 H new ATOM 0 HG3 ARG C 46 -4.541 5.841 7.656 1.00 1.10 H new ATOM 0 HD2 ARG C 46 -3.114 6.578 10.238 1.00 1.09 H new ATOM 0 HD3 ARG C 46 -2.490 5.582 8.938 1.00 1.09 H new ATOM 0 HE ARG C 46 -3.214 8.212 7.961 1.00 1.43 H new ATOM 0 HH11 ARG C 46 -0.733 6.397 9.711 1.00 1.65 H new ATOM 0 HH12 ARG C 46 0.549 7.546 9.314 1.00 1.65 H new ATOM 0 HH21 ARG C 46 -1.578 9.701 7.493 1.00 2.68 H new ATOM 0 HH22 ARG C 46 0.071 9.414 8.059 1.00 2.68 H new ATOM 640 N PRO C 47 -8.048 4.988 9.059 1.00 0.82 N ATOM 641 CA PRO C 47 -8.735 4.015 9.908 1.00 1.01 C ATOM 642 C PRO C 47 -7.786 3.299 10.866 1.00 1.13 C ATOM 643 O PRO C 47 -6.620 3.056 10.545 1.00 1.14 O ATOM 644 CB PRO C 47 -9.328 3.023 8.906 1.00 1.02 C ATOM 645 CG PRO C 47 -8.436 3.110 7.719 1.00 0.83 C ATOM 646 CD PRO C 47 -7.970 4.539 7.658 1.00 0.70 C ATOM 0 HA PRO C 47 -9.477 4.492 10.549 1.00 1.01 H new ATOM 0 HB2 PRO C 47 -9.348 2.012 9.313 1.00 1.02 H new ATOM 0 HB3 PRO C 47 -10.355 3.284 8.650 1.00 1.02 H new ATOM 0 HG2 PRO C 47 -7.592 2.427 7.814 1.00 0.83 H new ATOM 0 HG3 PRO C 47 -8.969 2.834 6.809 1.00 0.83 H new ATOM 0 HD2 PRO C 47 -6.955 4.613 7.269 1.00 0.70 H new ATOM 0 HD3 PRO C 47 -8.605 5.141 7.008 1.00 0.70 H new ATOM 654 N GLY C 48 -8.292 2.981 12.046 1.00 1.31 N ATOM 655 CA GLY C 48 -7.515 2.228 13.008 1.00 1.49 C ATOM 656 C GLY C 48 -7.828 0.749 12.938 1.00 1.61 C ATOM 657 O GLY C 48 -7.138 -0.073 13.537 1.00 1.90 O ATOM 0 H GLY C 48 -9.231 3.232 12.357 1.00 1.31 H new ATOM 0 HA2 GLY C 48 -6.453 2.385 12.822 1.00 1.49 H new ATOM 0 HA3 GLY C 48 -7.721 2.597 14.013 1.00 1.49 H new ATOM 661 N THR C 49 -8.869 0.413 12.189 1.00 1.53 N ATOM 662 CA THR C 49 -9.305 -0.967 12.045 1.00 1.70 C ATOM 663 C THR C 49 -8.679 -1.635 10.820 1.00 1.25 C ATOM 664 O THR C 49 -9.367 -2.279 10.022 1.00 1.89 O ATOM 665 CB THR C 49 -10.839 -1.037 11.954 1.00 2.25 C ATOM 666 OG1 THR C 49 -11.334 0.084 11.204 1.00 2.72 O ATOM 667 CG2 THR C 49 -11.464 -1.045 13.341 1.00 2.75 C ATOM 0 H THR C 49 -9.431 1.085 11.667 1.00 1.53 H new ATOM 0 HA THR C 49 -8.970 -1.509 12.929 1.00 1.70 H new ATOM 0 HB THR C 49 -11.112 -1.963 11.448 1.00 2.25 H new ATOM 0 HG1 THR C 49 -12.311 0.034 11.147 1.00 2.72 H new ATOM 0 HG21 THR C 49 -12.549 -1.095 13.251 1.00 2.75 H new ATOM 0 HG22 THR C 49 -11.106 -1.912 13.896 1.00 2.75 H new ATOM 0 HG23 THR C 49 -11.185 -0.134 13.871 1.00 2.75 H new ATOM 675 N GLY C 50 -7.368 -1.477 10.679 1.00 0.82 N ATOM 676 CA GLY C 50 -6.655 -2.111 9.589 1.00 0.74 C ATOM 677 C GLY C 50 -6.398 -1.173 8.427 1.00 0.57 C ATOM 678 O GLY C 50 -7.330 -0.595 7.866 1.00 0.60 O ATOM 0 H GLY C 50 -6.785 -0.919 11.303 1.00 0.82 H new ATOM 0 HA2 GLY C 50 -5.703 -2.493 9.958 1.00 0.74 H new ATOM 0 HA3 GLY C 50 -7.228 -2.969 9.237 1.00 0.74 H new ATOM 682 N LEU C 51 -5.133 -1.023 8.068 1.00 0.50 N ATOM 683 CA LEU C 51 -4.745 -0.193 6.938 1.00 0.41 C ATOM 684 C LEU C 51 -4.860 -0.974 5.632 1.00 0.32 C ATOM 685 O LEU C 51 -4.328 -2.080 5.504 1.00 0.33 O ATOM 686 CB LEU C 51 -3.315 0.323 7.131 1.00 0.50 C ATOM 687 CG LEU C 51 -3.184 1.836 7.344 1.00 0.57 C ATOM 688 CD1 LEU C 51 -3.477 2.582 6.056 1.00 0.87 C ATOM 689 CD2 LEU C 51 -4.119 2.313 8.445 1.00 0.86 C ATOM 0 H LEU C 51 -4.351 -1.469 8.547 1.00 0.50 H new ATOM 0 HA LEU C 51 -5.421 0.660 6.884 1.00 0.41 H new ATOM 0 HB2 LEU C 51 -2.876 -0.187 7.989 1.00 0.50 H new ATOM 0 HB3 LEU C 51 -2.725 0.044 6.258 1.00 0.50 H new ATOM 0 HG LEU C 51 -2.158 2.044 7.647 1.00 0.57 H new ATOM 0 HD11 LEU C 51 -3.379 3.654 6.226 1.00 0.87 H new ATOM 0 HD12 LEU C 51 -2.770 2.271 5.287 1.00 0.87 H new ATOM 0 HD13 LEU C 51 -4.492 2.358 5.729 1.00 0.87 H new ATOM 0 HD21 LEU C 51 -4.007 3.389 8.577 1.00 0.86 H new ATOM 0 HD22 LEU C 51 -5.149 2.086 8.171 1.00 0.86 H new ATOM 0 HD23 LEU C 51 -3.872 1.806 9.378 1.00 0.86 H new ATOM 701 N ARG C 52 -5.563 -0.399 4.669 1.00 0.32 N ATOM 702 CA ARG C 52 -5.772 -1.048 3.385 1.00 0.33 C ATOM 703 C ARG C 52 -4.974 -0.358 2.291 1.00 0.32 C ATOM 704 O ARG C 52 -4.981 0.866 2.184 1.00 0.42 O ATOM 705 CB ARG C 52 -7.252 -1.026 2.997 1.00 0.48 C ATOM 706 CG ARG C 52 -8.164 -1.774 3.948 1.00 0.66 C ATOM 707 CD ARG C 52 -9.576 -1.849 3.394 1.00 0.79 C ATOM 708 NE ARG C 52 -10.499 -2.511 4.310 1.00 1.33 N ATOM 709 CZ ARG C 52 -11.394 -3.430 3.940 1.00 1.77 C ATOM 710 NH1 ARG C 52 -11.452 -3.856 2.682 1.00 1.77 N ATOM 711 NH2 ARG C 52 -12.228 -3.934 4.839 1.00 2.65 N ATOM 0 H ARG C 52 -6.000 0.519 4.753 1.00 0.32 H new ATOM 0 HA ARG C 52 -5.435 -2.080 3.487 1.00 0.33 H new ATOM 0 HB2 ARG C 52 -7.583 0.011 2.937 1.00 0.48 H new ATOM 0 HB3 ARG C 52 -7.359 -1.453 2.000 1.00 0.48 H new ATOM 0 HG2 ARG C 52 -7.779 -2.780 4.112 1.00 0.66 H new ATOM 0 HG3 ARG C 52 -8.175 -1.275 4.917 1.00 0.66 H new ATOM 0 HD2 ARG C 52 -9.936 -0.841 3.186 1.00 0.79 H new ATOM 0 HD3 ARG C 52 -9.563 -2.385 2.445 1.00 0.79 H new ATOM 0 HE ARG C 52 -10.458 -2.255 5.297 1.00 1.33 H new ATOM 0 HH11 ARG C 52 -10.808 -3.480 1.986 1.00 1.77 H new ATOM 0 HH12 ARG C 52 -12.141 -4.559 2.413 1.00 1.77 H new ATOM 0 HH21 ARG C 52 -12.184 -3.619 5.808 1.00 2.65 H new ATOM 0 HH22 ARG C 52 -12.914 -4.636 4.561 1.00 2.65 H new ATOM 725 N CYS C 53 -4.289 -1.154 1.483 1.00 0.33 N ATOM 726 CA CYS C 53 -3.617 -0.640 0.300 1.00 0.41 C ATOM 727 C CYS C 53 -4.660 -0.303 -0.763 1.00 0.45 C ATOM 728 O CYS C 53 -5.850 -0.544 -0.547 1.00 0.47 O ATOM 729 CB CYS C 53 -2.637 -1.675 -0.246 1.00 0.47 C ATOM 730 SG CYS C 53 -3.440 -3.076 -1.053 1.00 0.49 S ATOM 0 H CYS C 53 -4.184 -2.159 1.626 1.00 0.33 H new ATOM 0 HA CYS C 53 -3.060 0.258 0.566 1.00 0.41 H new ATOM 0 HB2 CYS C 53 -1.969 -1.190 -0.958 1.00 0.47 H new ATOM 0 HB3 CYS C 53 -2.018 -2.044 0.572 1.00 0.47 H new ATOM 0 HG CYS C 53 -2.904 -4.184 -0.633 1.00 0.49 H new ATOM 735 N ARG C 54 -4.225 0.211 -1.907 1.00 0.58 N ATOM 736 CA ARG C 54 -5.152 0.652 -2.951 1.00 0.68 C ATOM 737 C ARG C 54 -6.100 -0.474 -3.376 1.00 0.64 C ATOM 738 O ARG C 54 -7.304 -0.262 -3.515 1.00 0.68 O ATOM 739 CB ARG C 54 -4.378 1.180 -4.164 1.00 0.87 C ATOM 740 CG ARG C 54 -5.269 1.756 -5.254 1.00 1.28 C ATOM 741 CD ARG C 54 -4.453 2.333 -6.398 1.00 1.82 C ATOM 742 NE ARG C 54 -5.300 2.876 -7.459 1.00 2.43 N ATOM 743 CZ ARG C 54 -4.842 3.315 -8.631 1.00 3.20 C ATOM 744 NH1 ARG C 54 -3.537 3.309 -8.883 1.00 3.47 N ATOM 745 NH2 ARG C 54 -5.688 3.770 -9.546 1.00 4.09 N ATOM 0 H ARG C 54 -3.239 0.334 -2.138 1.00 0.58 H new ATOM 0 HA ARG C 54 -5.757 1.458 -2.536 1.00 0.68 H new ATOM 0 HB2 ARG C 54 -3.681 1.950 -3.832 1.00 0.87 H new ATOM 0 HB3 ARG C 54 -3.782 0.370 -4.584 1.00 0.87 H new ATOM 0 HG2 ARG C 54 -5.929 0.977 -5.634 1.00 1.28 H new ATOM 0 HG3 ARG C 54 -5.905 2.534 -4.831 1.00 1.28 H new ATOM 0 HD2 ARG C 54 -3.801 3.119 -6.017 1.00 1.82 H new ATOM 0 HD3 ARG C 54 -3.809 1.557 -6.811 1.00 1.82 H new ATOM 0 HE ARG C 54 -6.305 2.922 -7.292 1.00 2.43 H new ATOM 0 HH11 ARG C 54 -2.883 2.968 -8.178 1.00 3.47 H new ATOM 0 HH12 ARG C 54 -3.189 3.646 -9.781 1.00 3.47 H new ATOM 0 HH21 ARG C 54 -6.689 3.784 -9.353 1.00 4.09 H new ATOM 0 HH22 ARG C 54 -5.337 4.106 -10.443 1.00 4.09 H new ATOM 759 N SER C 55 -5.558 -1.674 -3.548 1.00 0.62 N ATOM 760 CA SER C 55 -6.353 -2.809 -3.998 1.00 0.65 C ATOM 761 C SER C 55 -7.367 -3.245 -2.935 1.00 0.60 C ATOM 762 O SER C 55 -8.556 -3.375 -3.223 1.00 0.68 O ATOM 763 CB SER C 55 -5.437 -3.974 -4.369 1.00 0.72 C ATOM 764 OG SER C 55 -4.521 -3.592 -5.384 1.00 1.54 O ATOM 0 H SER C 55 -4.574 -1.885 -3.383 1.00 0.62 H new ATOM 0 HA SER C 55 -6.914 -2.498 -4.879 1.00 0.65 H new ATOM 0 HB2 SER C 55 -4.891 -4.308 -3.487 1.00 0.72 H new ATOM 0 HB3 SER C 55 -6.035 -4.818 -4.712 1.00 0.72 H new ATOM 0 HG SER C 55 -3.943 -4.352 -5.606 1.00 1.54 H new ATOM 770 N CYS C 56 -6.903 -3.437 -1.703 1.00 0.52 N ATOM 771 CA CYS C 56 -7.773 -3.913 -0.627 1.00 0.54 C ATOM 772 C CYS C 56 -8.818 -2.864 -0.233 1.00 0.61 C ATOM 773 O CYS C 56 -9.804 -3.179 0.432 1.00 0.72 O ATOM 774 CB CYS C 56 -6.953 -4.320 0.598 1.00 0.50 C ATOM 775 SG CYS C 56 -5.784 -5.666 0.299 1.00 0.65 S ATOM 0 H CYS C 56 -5.936 -3.272 -1.424 1.00 0.52 H new ATOM 0 HA CYS C 56 -8.301 -4.788 -1.007 1.00 0.54 H new ATOM 0 HB2 CYS C 56 -6.403 -3.450 0.957 1.00 0.50 H new ATOM 0 HB3 CYS C 56 -7.635 -4.617 1.394 1.00 0.50 H new ATOM 0 HG CYS C 56 -4.703 -5.465 0.993 1.00 0.65 H new ATOM 780 N SER C 57 -8.597 -1.616 -0.620 1.00 0.62 N ATOM 781 CA SER C 57 -9.559 -0.563 -0.337 1.00 0.74 C ATOM 782 C SER C 57 -10.436 -0.286 -1.557 1.00 0.89 C ATOM 783 O SER C 57 -11.194 0.680 -1.583 1.00 1.13 O ATOM 784 CB SER C 57 -8.846 0.714 0.112 1.00 0.78 C ATOM 785 OG SER C 57 -7.858 1.106 -0.823 1.00 1.25 O ATOM 0 H SER C 57 -7.766 -1.310 -1.127 1.00 0.62 H new ATOM 0 HA SER C 57 -10.202 -0.902 0.475 1.00 0.74 H new ATOM 0 HB2 SER C 57 -9.574 1.516 0.233 1.00 0.78 H new ATOM 0 HB3 SER C 57 -8.384 0.552 1.086 1.00 0.78 H new ATOM 0 HG SER C 57 -6.995 0.717 -0.569 1.00 1.25 H new ATOM 791 N GLY C 58 -10.328 -1.142 -2.565 1.00 0.86 N ATOM 792 CA GLY C 58 -11.142 -0.988 -3.753 1.00 1.06 C ATOM 793 C GLY C 58 -12.474 -1.695 -3.621 1.00 1.50 C ATOM 794 O GLY C 58 -13.465 -1.297 -4.232 1.00 2.19 O ATOM 0 H GLY C 58 -9.692 -1.939 -2.580 1.00 0.86 H new ATOM 0 HA2 GLY C 58 -11.311 0.072 -3.942 1.00 1.06 H new ATOM 0 HA3 GLY C 58 -10.605 -1.384 -4.615 1.00 1.06 H new