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 150:sc= 1.33 USER MOD Set 1.2: C 30 CYS SG : rot -46:sc= 0.36 USER MOD Set 1.3: C 53 CYS SG : rot -136:sc= 1.12 USER MOD Set 1.4: C 56 CYS SG : rot 147:sc= 0.413 USER MOD Set 2.1: C 28 THR OG1 : rot 111:sc= -0.194 USER MOD Set 2.2: C 29 HIS : no HD1:sc= 0.152 K(o=-0.042,f=-1.1) USER MOD Set 3.1: C 15 CYS SG : rot -174:sc= 1.11 USER MOD Set 3.2: C 18 CYS SG : rot -74:sc= 0.259 USER MOD Set 3.3: C 35 HIS : no HD1:sc= 0.215 K(o=0.82,f=-1.7) USER MOD Set 3.4: C 38 CYS SG : rot -166:sc= -0.763 USER MOD Single : C 22 THR OG1 : rot 76:sc= 0.397 USER MOD Single : C 39 HIS : no HD1:sc= -0.084 X(o=-0.084,f=-0.58) USER MOD Single : C 44 THR OG1 : rot 81:sc= 1.02 USER MOD Single : C 45 SER OG : rot 180:sc= 0.00545 USER MOD Single : C 49 THR OG1 : rot 180:sc= 0.0204 USER MOD Single : C 55 SER OG : rot 180:sc= 0 USER MOD Single : C 57 SER OG : rot -39:sc= 0.563 USER MOD ----------------------------------------------------------------- ATOM 167 N ARG C 14 8.162 -0.571 -1.936 1.00 1.06 N ATOM 168 CA ARG C 14 8.353 0.859 -1.795 1.00 0.77 C ATOM 169 C ARG C 14 7.124 1.590 -2.306 1.00 0.65 C ATOM 170 O ARG C 14 6.421 1.091 -3.184 1.00 0.73 O ATOM 171 CB ARG C 14 9.595 1.298 -2.578 1.00 0.75 C ATOM 172 CG ARG C 14 9.941 2.769 -2.408 1.00 1.01 C ATOM 173 CD ARG C 14 11.160 3.155 -3.230 1.00 1.12 C ATOM 174 NE ARG C 14 10.936 2.990 -4.664 1.00 1.74 N ATOM 175 CZ ARG C 14 11.791 3.395 -5.602 1.00 2.20 C ATOM 176 NH1 ARG C 14 12.926 3.989 -5.255 1.00 2.19 N ATOM 177 NH2 ARG C 14 11.514 3.200 -6.884 1.00 3.18 N ATOM 0 HA ARG C 14 8.499 1.103 -0.743 1.00 0.77 H new ATOM 0 HB2 ARG C 14 10.445 0.695 -2.259 1.00 0.75 H new ATOM 0 HB3 ARG C 14 9.437 1.092 -3.637 1.00 0.75 H new ATOM 0 HG2 ARG C 14 9.090 3.381 -2.708 1.00 1.01 H new ATOM 0 HG3 ARG C 14 10.129 2.980 -1.355 1.00 1.01 H new ATOM 0 HD2 ARG C 14 11.422 4.192 -3.022 1.00 1.12 H new ATOM 0 HD3 ARG C 14 12.010 2.544 -2.925 1.00 1.12 H new ATOM 0 HE ARG C 14 10.073 2.537 -4.965 1.00 1.74 H new ATOM 0 HH11 ARG C 14 13.144 4.136 -4.269 1.00 2.19 H new ATOM 0 HH12 ARG C 14 13.580 4.299 -5.974 1.00 2.19 H new ATOM 0 HH21 ARG C 14 10.645 2.739 -7.154 1.00 3.18 H new ATOM 0 HH22 ARG C 14 12.170 3.511 -7.601 1.00 3.18 H new ATOM 191 N CYS C 15 6.856 2.755 -1.739 1.00 0.53 N ATOM 192 CA CYS C 15 5.738 3.572 -2.169 1.00 0.46 C ATOM 193 C CYS C 15 6.002 4.097 -3.580 1.00 0.42 C ATOM 194 O CYS C 15 6.771 5.042 -3.774 1.00 0.40 O ATOM 195 CB CYS C 15 5.561 4.717 -1.172 1.00 0.46 C ATOM 196 SG CYS C 15 4.227 5.873 -1.540 1.00 0.48 S ATOM 0 H CYS C 15 7.402 3.156 -0.976 1.00 0.53 H new ATOM 0 HA CYS C 15 4.820 2.985 -2.197 1.00 0.46 H new ATOM 0 HB2 CYS C 15 5.386 4.291 -0.184 1.00 0.46 H new ATOM 0 HB3 CYS C 15 6.496 5.275 -1.117 1.00 0.46 H new ATOM 0 HG CYS C 15 4.261 6.859 -0.693 1.00 0.48 H new ATOM 201 N GLY C 16 5.335 3.493 -4.558 1.00 0.56 N ATOM 202 CA GLY C 16 5.629 3.768 -5.952 1.00 0.65 C ATOM 203 C GLY C 16 5.065 5.085 -6.438 1.00 0.54 C ATOM 204 O GLY C 16 5.385 5.531 -7.540 1.00 0.61 O ATOM 0 H GLY C 16 4.590 2.813 -4.408 1.00 0.56 H new ATOM 0 HA2 GLY C 16 6.710 3.770 -6.094 1.00 0.65 H new ATOM 0 HA3 GLY C 16 5.228 2.961 -6.566 1.00 0.65 H new ATOM 208 N VAL C 17 4.220 5.706 -5.631 1.00 0.52 N ATOM 209 CA VAL C 17 3.634 6.988 -5.992 1.00 0.65 C ATOM 210 C VAL C 17 4.674 8.106 -5.917 1.00 0.66 C ATOM 211 O VAL C 17 4.724 8.980 -6.783 1.00 0.86 O ATOM 212 CB VAL C 17 2.436 7.337 -5.085 1.00 0.78 C ATOM 213 CG1 VAL C 17 1.885 8.717 -5.416 1.00 1.04 C ATOM 214 CG2 VAL C 17 1.342 6.288 -5.214 1.00 0.94 C ATOM 0 H VAL C 17 3.925 5.345 -4.724 1.00 0.52 H new ATOM 0 HA VAL C 17 3.279 6.899 -7.019 1.00 0.65 H new ATOM 0 HB VAL C 17 2.789 7.348 -4.054 1.00 0.78 H new ATOM 0 HG11 VAL C 17 1.041 8.938 -4.762 1.00 1.04 H new ATOM 0 HG12 VAL C 17 2.664 9.465 -5.269 1.00 1.04 H new ATOM 0 HG13 VAL C 17 1.554 8.737 -6.454 1.00 1.04 H new ATOM 0 HG21 VAL C 17 0.506 6.553 -4.566 1.00 0.94 H new ATOM 0 HG22 VAL C 17 1.000 6.244 -6.248 1.00 0.94 H new ATOM 0 HG23 VAL C 17 1.735 5.315 -4.920 1.00 0.94 H new ATOM 224 N CYS C 18 5.518 8.064 -4.896 1.00 0.55 N ATOM 225 CA CYS C 18 6.499 9.121 -4.692 1.00 0.70 C ATOM 226 C CYS C 18 7.920 8.609 -4.933 1.00 0.68 C ATOM 227 O CYS C 18 8.841 9.391 -5.174 1.00 0.84 O ATOM 228 CB CYS C 18 6.374 9.688 -3.279 1.00 0.82 C ATOM 229 SG CYS C 18 6.796 8.507 -1.983 1.00 0.82 S ATOM 0 H CYS C 18 5.544 7.317 -4.202 1.00 0.55 H new ATOM 0 HA CYS C 18 6.299 9.914 -5.413 1.00 0.70 H new ATOM 0 HB2 CYS C 18 7.022 10.560 -3.188 1.00 0.82 H new ATOM 0 HB3 CYS C 18 5.352 10.033 -3.125 1.00 0.82 H new ATOM 0 HG CYS C 18 5.844 7.629 -1.869 1.00 0.82 H new ATOM 234 N GLY C 19 8.093 7.292 -4.857 1.00 0.60 N ATOM 235 CA GLY C 19 9.399 6.698 -5.071 1.00 0.67 C ATOM 236 C GLY C 19 10.236 6.695 -3.808 1.00 0.68 C ATOM 237 O GLY C 19 11.435 6.417 -3.841 1.00 0.77 O ATOM 0 H GLY C 19 7.349 6.625 -4.650 1.00 0.60 H new ATOM 0 HA2 GLY C 19 9.278 5.675 -5.428 1.00 0.67 H new ATOM 0 HA3 GLY C 19 9.924 7.248 -5.852 1.00 0.67 H new ATOM 241 N ASP C 20 9.600 7.006 -2.690 1.00 0.70 N ATOM 242 CA ASP C 20 10.289 7.077 -1.411 1.00 0.70 C ATOM 243 C ASP C 20 9.861 5.922 -0.517 1.00 0.52 C ATOM 244 O ASP C 20 8.716 5.466 -0.586 1.00 0.44 O ATOM 245 CB ASP C 20 9.988 8.415 -0.732 1.00 0.80 C ATOM 246 CG ASP C 20 10.819 8.637 0.510 1.00 1.30 C ATOM 247 OD1 ASP C 20 10.407 8.181 1.594 1.00 1.40 O ATOM 248 OD2 ASP C 20 11.893 9.257 0.410 1.00 2.10 O ATOM 0 H ASP C 20 8.603 7.214 -2.642 1.00 0.70 H new ATOM 0 HA ASP C 20 11.363 7.002 -1.582 1.00 0.70 H new ATOM 0 HB2 ASP C 20 10.172 9.225 -1.437 1.00 0.80 H new ATOM 0 HB3 ASP C 20 8.931 8.455 -0.469 1.00 0.80 H new ATOM 253 N GLY C 21 10.780 5.437 0.307 1.00 0.55 N ATOM 254 CA GLY C 21 10.484 4.308 1.166 1.00 0.51 C ATOM 255 C GLY C 21 10.662 4.628 2.637 1.00 0.45 C ATOM 256 O GLY C 21 10.781 3.723 3.466 1.00 0.51 O ATOM 0 H GLY C 21 11.727 5.806 0.396 1.00 0.55 H new ATOM 0 HA2 GLY C 21 9.458 3.983 0.991 1.00 0.51 H new ATOM 0 HA3 GLY C 21 11.133 3.474 0.899 1.00 0.51 H new ATOM 260 N THR C 22 10.703 5.912 2.958 1.00 0.44 N ATOM 261 CA THR C 22 10.840 6.353 4.335 1.00 0.46 C ATOM 262 C THR C 22 9.486 6.331 5.041 1.00 0.39 C ATOM 263 O THR C 22 8.548 7.015 4.615 1.00 0.41 O ATOM 264 CB THR C 22 11.429 7.774 4.401 1.00 0.60 C ATOM 265 OG1 THR C 22 12.509 7.897 3.463 1.00 1.06 O ATOM 266 CG2 THR C 22 11.932 8.094 5.800 1.00 0.90 C ATOM 0 H THR C 22 10.643 6.670 2.278 1.00 0.44 H new ATOM 0 HA THR C 22 11.520 5.666 4.838 1.00 0.46 H new ATOM 0 HB THR C 22 10.639 8.481 4.149 1.00 0.60 H new ATOM 0 HG1 THR C 22 12.147 7.978 2.556 1.00 1.06 H new ATOM 0 HG21 THR C 22 12.343 9.104 5.817 1.00 0.90 H new ATOM 0 HG22 THR C 22 11.106 8.026 6.508 1.00 0.90 H new ATOM 0 HG23 THR C 22 12.709 7.382 6.079 1.00 0.90 H new ATOM 274 N ASP C 23 9.389 5.534 6.103 1.00 0.41 N ATOM 275 CA ASP C 23 8.164 5.429 6.898 1.00 0.45 C ATOM 276 C ASP C 23 6.988 4.976 6.043 1.00 0.38 C ATOM 277 O ASP C 23 6.011 5.705 5.872 1.00 0.42 O ATOM 278 CB ASP C 23 7.829 6.760 7.584 1.00 0.59 C ATOM 279 CG ASP C 23 8.769 7.087 8.725 1.00 1.39 C ATOM 280 OD1 ASP C 23 8.549 6.588 9.847 1.00 1.75 O ATOM 281 OD2 ASP C 23 9.738 7.842 8.504 1.00 2.23 O ATOM 0 H ASP C 23 10.152 4.945 6.437 1.00 0.41 H new ATOM 0 HA ASP C 23 8.344 4.678 7.667 1.00 0.45 H new ATOM 0 HB2 ASP C 23 7.867 7.562 6.847 1.00 0.59 H new ATOM 0 HB3 ASP C 23 6.807 6.722 7.961 1.00 0.59 H new ATOM 286 N VAL C 24 7.089 3.770 5.505 1.00 0.33 N ATOM 287 CA VAL C 24 6.021 3.217 4.686 1.00 0.31 C ATOM 288 C VAL C 24 5.018 2.464 5.544 1.00 0.32 C ATOM 289 O VAL C 24 5.384 1.771 6.495 1.00 0.39 O ATOM 290 CB VAL C 24 6.552 2.272 3.582 1.00 0.36 C ATOM 291 CG1 VAL C 24 7.268 3.057 2.497 1.00 1.14 C ATOM 292 CG2 VAL C 24 7.476 1.215 4.168 1.00 1.16 C ATOM 0 H VAL C 24 7.896 3.157 5.620 1.00 0.33 H new ATOM 0 HA VAL C 24 5.534 4.064 4.203 1.00 0.31 H new ATOM 0 HB VAL C 24 5.695 1.768 3.135 1.00 0.36 H new ATOM 0 HG11 VAL C 24 7.632 2.371 1.732 1.00 1.14 H new ATOM 0 HG12 VAL C 24 6.576 3.769 2.046 1.00 1.14 H new ATOM 0 HG13 VAL C 24 8.110 3.595 2.933 1.00 1.14 H new ATOM 0 HG21 VAL C 24 7.835 0.564 3.371 1.00 1.16 H new ATOM 0 HG22 VAL C 24 8.324 1.700 4.650 1.00 1.16 H new ATOM 0 HG23 VAL C 24 6.931 0.622 4.903 1.00 1.16 H new ATOM 302 N LEU C 25 3.751 2.620 5.212 1.00 0.29 N ATOM 303 CA LEU C 25 2.686 1.930 5.911 1.00 0.30 C ATOM 304 C LEU C 25 2.399 0.607 5.221 1.00 0.30 C ATOM 305 O LEU C 25 2.524 0.497 3.998 1.00 0.34 O ATOM 306 CB LEU C 25 1.426 2.799 5.951 1.00 0.31 C ATOM 307 CG LEU C 25 1.590 4.150 6.654 1.00 0.37 C ATOM 308 CD1 LEU C 25 0.304 4.952 6.571 1.00 0.39 C ATOM 309 CD2 LEU C 25 2.003 3.958 8.105 1.00 0.48 C ATOM 0 H LEU C 25 3.433 3.225 4.455 1.00 0.29 H new ATOM 0 HA LEU C 25 2.998 1.735 6.937 1.00 0.30 H new ATOM 0 HB2 LEU C 25 1.094 2.977 4.928 1.00 0.31 H new ATOM 0 HB3 LEU C 25 0.634 2.241 6.451 1.00 0.31 H new ATOM 0 HG LEU C 25 2.379 4.704 6.145 1.00 0.37 H new ATOM 0 HD11 LEU C 25 0.439 5.909 7.076 1.00 0.39 H new ATOM 0 HD12 LEU C 25 0.050 5.126 5.525 1.00 0.39 H new ATOM 0 HD13 LEU C 25 -0.502 4.398 7.053 1.00 0.39 H new ATOM 0 HD21 LEU C 25 2.113 4.931 8.584 1.00 0.48 H new ATOM 0 HD22 LEU C 25 1.240 3.381 8.627 1.00 0.48 H new ATOM 0 HD23 LEU C 25 2.952 3.424 8.145 1.00 0.48 H new ATOM 321 N ARG C 26 2.036 -0.394 6.001 1.00 0.31 N ATOM 322 CA ARG C 26 1.775 -1.719 5.466 1.00 0.33 C ATOM 323 C ARG C 26 0.295 -2.048 5.530 1.00 0.29 C ATOM 324 O ARG C 26 -0.393 -1.696 6.489 1.00 0.35 O ATOM 325 CB ARG C 26 2.576 -2.775 6.233 1.00 0.42 C ATOM 326 CG ARG C 26 3.832 -3.236 5.508 1.00 0.98 C ATOM 327 CD ARG C 26 4.830 -2.106 5.315 1.00 0.95 C ATOM 328 NE ARG C 26 5.438 -1.683 6.577 1.00 1.64 N ATOM 329 CZ ARG C 26 6.755 -1.610 6.777 1.00 2.21 C ATOM 330 NH1 ARG C 26 7.599 -1.991 5.826 1.00 2.24 N ATOM 331 NH2 ARG C 26 7.231 -1.178 7.938 1.00 3.18 N ATOM 0 H ARG C 26 1.915 -0.315 7.011 1.00 0.31 H new ATOM 0 HA ARG C 26 2.087 -1.726 4.422 1.00 0.33 H new ATOM 0 HB2 ARG C 26 2.856 -2.370 7.205 1.00 0.42 H new ATOM 0 HB3 ARG C 26 1.937 -3.638 6.419 1.00 0.42 H new ATOM 0 HG2 ARG C 26 4.302 -4.041 6.074 1.00 0.98 H new ATOM 0 HG3 ARG C 26 3.559 -3.647 4.536 1.00 0.98 H new ATOM 0 HD2 ARG C 26 5.612 -2.428 4.627 1.00 0.95 H new ATOM 0 HD3 ARG C 26 4.329 -1.256 4.852 1.00 0.95 H new ATOM 0 HE ARG C 26 4.820 -1.430 7.348 1.00 1.64 H new ATOM 0 HH11 ARG C 26 7.242 -2.342 4.937 1.00 2.24 H new ATOM 0 HH12 ARG C 26 8.605 -1.933 5.984 1.00 2.24 H new ATOM 0 HH21 ARG C 26 6.589 -0.901 8.681 1.00 3.18 H new ATOM 0 HH22 ARG C 26 8.238 -1.123 8.088 1.00 3.18 H new ATOM 345 N CYS C 27 -0.192 -2.715 4.494 1.00 0.29 N ATOM 346 CA CYS C 27 -1.569 -3.167 4.458 1.00 0.24 C ATOM 347 C CYS C 27 -1.754 -4.291 5.474 1.00 0.24 C ATOM 348 O CYS C 27 -0.993 -5.254 5.485 1.00 0.30 O ATOM 349 CB CYS C 27 -1.934 -3.653 3.048 1.00 0.29 C ATOM 350 SG CYS C 27 -3.711 -3.840 2.793 1.00 0.37 S ATOM 0 H CYS C 27 0.352 -2.955 3.665 1.00 0.29 H new ATOM 0 HA CYS C 27 -2.230 -2.338 4.713 1.00 0.24 H new ATOM 0 HB2 CYS C 27 -1.541 -2.948 2.315 1.00 0.29 H new ATOM 0 HB3 CYS C 27 -1.445 -4.610 2.863 1.00 0.29 H new ATOM 0 HG CYS C 27 -3.994 -3.629 1.542 1.00 0.37 H new ATOM 355 N THR C 28 -2.750 -4.167 6.335 1.00 0.25 N ATOM 356 CA THR C 28 -3.016 -5.199 7.328 1.00 0.31 C ATOM 357 C THR C 28 -3.879 -6.302 6.726 1.00 0.33 C ATOM 358 O THR C 28 -4.103 -7.350 7.336 1.00 0.44 O ATOM 359 CB THR C 28 -3.720 -4.612 8.562 1.00 0.39 C ATOM 360 OG1 THR C 28 -4.910 -3.931 8.158 1.00 0.75 O ATOM 361 CG2 THR C 28 -2.807 -3.649 9.306 1.00 0.72 C ATOM 0 H THR C 28 -3.385 -3.369 6.369 1.00 0.25 H new ATOM 0 HA THR C 28 -2.058 -5.616 7.640 1.00 0.31 H new ATOM 0 HB THR C 28 -3.974 -5.432 9.234 1.00 0.39 H new ATOM 0 HG1 THR C 28 -5.694 -4.429 8.471 1.00 0.75 H new ATOM 0 HG21 THR C 28 -3.330 -3.249 10.174 1.00 0.72 H new ATOM 0 HG22 THR C 28 -1.911 -4.177 9.634 1.00 0.72 H new ATOM 0 HG23 THR C 28 -2.524 -2.831 8.644 1.00 0.72 H new ATOM 369 N HIS C 29 -4.360 -6.051 5.516 1.00 0.31 N ATOM 370 CA HIS C 29 -5.210 -7.003 4.819 1.00 0.36 C ATOM 371 C HIS C 29 -4.412 -7.801 3.792 1.00 0.34 C ATOM 372 O HIS C 29 -4.762 -8.935 3.472 1.00 0.40 O ATOM 373 CB HIS C 29 -6.382 -6.285 4.144 1.00 0.41 C ATOM 374 CG HIS C 29 -7.433 -5.801 5.102 1.00 0.68 C ATOM 375 ND1 HIS C 29 -8.774 -6.068 4.943 1.00 0.91 N ATOM 376 CD2 HIS C 29 -7.336 -5.052 6.227 1.00 1.16 C ATOM 377 CE1 HIS C 29 -9.454 -5.506 5.923 1.00 1.23 C ATOM 378 NE2 HIS C 29 -8.606 -4.882 6.718 1.00 1.43 N ATOM 0 H HIS C 29 -4.175 -5.193 4.996 1.00 0.31 H new ATOM 0 HA HIS C 29 -5.607 -7.701 5.556 1.00 0.36 H new ATOM 0 HB2 HIS C 29 -5.998 -5.434 3.581 1.00 0.41 H new ATOM 0 HB3 HIS C 29 -6.844 -6.961 3.425 1.00 0.41 H new ATOM 0 HD2 HIS C 29 -6.426 -4.661 6.658 1.00 1.16 H new ATOM 0 HE1 HIS C 29 -10.525 -5.549 6.053 1.00 1.23 H new ATOM 0 HE2 HIS C 29 -8.853 -4.360 7.558 1.00 1.43 H new ATOM 387 N CYS C 30 -3.344 -7.209 3.267 1.00 0.29 N ATOM 388 CA CYS C 30 -2.489 -7.908 2.317 1.00 0.33 C ATOM 389 C CYS C 30 -1.056 -7.374 2.395 1.00 0.31 C ATOM 390 O CYS C 30 -0.685 -6.732 3.369 1.00 0.31 O ATOM 391 CB CYS C 30 -3.045 -7.779 0.891 1.00 0.42 C ATOM 392 SG CYS C 30 -2.654 -6.222 0.065 1.00 0.79 S ATOM 0 H CYS C 30 -3.052 -6.255 3.481 1.00 0.29 H new ATOM 0 HA CYS C 30 -2.474 -8.966 2.578 1.00 0.33 H new ATOM 0 HB2 CYS C 30 -2.657 -8.601 0.289 1.00 0.42 H new ATOM 0 HB3 CYS C 30 -4.128 -7.893 0.927 1.00 0.42 H new ATOM 0 HG CYS C 30 -2.870 -5.232 0.880 1.00 0.79 H new ATOM 397 N ALA C 31 -0.271 -7.625 1.359 1.00 0.34 N ATOM 398 CA ALA C 31 1.122 -7.204 1.324 1.00 0.37 C ATOM 399 C ALA C 31 1.292 -5.969 0.447 1.00 0.36 C ATOM 400 O ALA C 31 0.979 -6.001 -0.746 1.00 0.42 O ATOM 401 CB ALA C 31 2.003 -8.336 0.816 1.00 0.47 C ATOM 0 H ALA C 31 -0.578 -8.123 0.524 1.00 0.34 H new ATOM 0 HA ALA C 31 1.427 -6.949 2.339 1.00 0.37 H new ATOM 0 HB1 ALA C 31 3.042 -8.007 0.795 1.00 0.47 H new ATOM 0 HB2 ALA C 31 1.908 -9.196 1.478 1.00 0.47 H new ATOM 0 HB3 ALA C 31 1.691 -8.617 -0.190 1.00 0.47 H new ATOM 407 N ALA C 32 1.776 -4.884 1.048 1.00 0.32 N ATOM 408 CA ALA C 32 2.015 -3.634 0.333 1.00 0.35 C ATOM 409 C ALA C 32 2.724 -2.626 1.228 1.00 0.33 C ATOM 410 O ALA C 32 2.431 -2.532 2.422 1.00 0.40 O ATOM 411 CB ALA C 32 0.706 -3.042 -0.178 1.00 0.37 C ATOM 0 H ALA C 32 2.012 -4.847 2.040 1.00 0.32 H new ATOM 0 HA ALA C 32 2.655 -3.857 -0.521 1.00 0.35 H new ATOM 0 HB1 ALA C 32 0.910 -2.111 -0.707 1.00 0.37 H new ATOM 0 HB2 ALA C 32 0.228 -3.748 -0.857 1.00 0.37 H new ATOM 0 HB3 ALA C 32 0.043 -2.843 0.664 1.00 0.37 H new ATOM 417 N ALA C 33 3.657 -1.882 0.648 1.00 0.38 N ATOM 418 CA ALA C 33 4.353 -0.818 1.359 1.00 0.38 C ATOM 419 C ALA C 33 4.125 0.506 0.646 1.00 0.37 C ATOM 420 O ALA C 33 4.589 0.705 -0.478 1.00 0.42 O ATOM 421 CB ALA C 33 5.841 -1.121 1.457 1.00 0.45 C ATOM 0 H ALA C 33 3.951 -1.998 -0.322 1.00 0.38 H new ATOM 0 HA ALA C 33 3.956 -0.751 2.372 1.00 0.38 H new ATOM 0 HB1 ALA C 33 6.342 -0.314 1.991 1.00 0.45 H new ATOM 0 HB2 ALA C 33 5.987 -2.058 1.995 1.00 0.45 H new ATOM 0 HB3 ALA C 33 6.261 -1.208 0.455 1.00 0.45 H new ATOM 427 N PHE C 34 3.404 1.408 1.295 1.00 0.34 N ATOM 428 CA PHE C 34 3.002 2.655 0.662 1.00 0.36 C ATOM 429 C PHE C 34 2.738 3.733 1.703 1.00 0.32 C ATOM 430 O PHE C 34 2.688 3.458 2.896 1.00 0.36 O ATOM 431 CB PHE C 34 1.736 2.425 -0.172 1.00 0.45 C ATOM 432 CG PHE C 34 0.551 1.960 0.636 1.00 0.47 C ATOM 433 CD1 PHE C 34 0.407 0.624 0.977 1.00 0.53 C ATOM 434 CD2 PHE C 34 -0.418 2.861 1.052 1.00 0.50 C ATOM 435 CE1 PHE C 34 -0.680 0.196 1.715 1.00 0.60 C ATOM 436 CE2 PHE C 34 -1.506 2.439 1.790 1.00 0.56 C ATOM 437 CZ PHE C 34 -1.630 1.103 2.130 1.00 0.61 C ATOM 0 H PHE C 34 3.086 1.300 2.258 1.00 0.34 H new ATOM 0 HA PHE C 34 3.814 2.990 0.016 1.00 0.36 H new ATOM 0 HB2 PHE C 34 1.475 3.352 -0.682 1.00 0.45 H new ATOM 0 HB3 PHE C 34 1.950 1.686 -0.944 1.00 0.45 H new ATOM 0 HD1 PHE C 34 1.153 -0.091 0.662 1.00 0.53 H new ATOM 0 HD2 PHE C 34 -0.320 3.906 0.796 1.00 0.50 H new ATOM 0 HE1 PHE C 34 -0.785 -0.849 1.966 1.00 0.60 H new ATOM 0 HE2 PHE C 34 -2.258 3.149 2.101 1.00 0.56 H new ATOM 0 HZ PHE C 34 -2.471 0.772 2.721 1.00 0.61 H new ATOM 447 N HIS C 35 2.575 4.962 1.240 1.00 0.32 N ATOM 448 CA HIS C 35 2.189 6.059 2.113 1.00 0.32 C ATOM 449 C HIS C 35 0.714 6.360 1.921 1.00 0.33 C ATOM 450 O HIS C 35 0.225 6.433 0.789 1.00 0.36 O ATOM 451 CB HIS C 35 2.999 7.320 1.811 1.00 0.33 C ATOM 452 CG HIS C 35 4.474 7.164 1.985 1.00 0.32 C ATOM 453 ND1 HIS C 35 5.343 7.792 1.144 1.00 0.42 N ATOM 454 CD2 HIS C 35 5.175 6.460 2.905 1.00 0.42 C ATOM 455 CE1 HIS C 35 6.554 7.461 1.551 1.00 0.42 C ATOM 456 NE2 HIS C 35 6.507 6.652 2.623 1.00 0.42 N ATOM 0 H HIS C 35 2.704 5.225 0.263 1.00 0.32 H new ATOM 0 HA HIS C 35 2.386 5.760 3.142 1.00 0.32 H new ATOM 0 HB2 HIS C 35 2.797 7.629 0.785 1.00 0.33 H new ATOM 0 HB3 HIS C 35 2.652 8.124 2.460 1.00 0.33 H new ATOM 0 HD2 HIS C 35 4.766 5.862 3.706 1.00 0.42 H new ATOM 0 HE1 HIS C 35 7.467 7.798 1.082 1.00 0.42 H new ATOM 0 HE2 HIS C 35 7.302 6.259 3.127 1.00 0.42 H new ATOM 464 N TRP C 36 0.016 6.536 3.033 1.00 0.33 N ATOM 465 CA TRP C 36 -1.412 6.821 3.019 1.00 0.34 C ATOM 466 C TRP C 36 -1.684 8.159 2.338 1.00 0.28 C ATOM 467 O TRP C 36 -2.677 8.313 1.633 1.00 0.37 O ATOM 468 CB TRP C 36 -1.947 6.828 4.455 1.00 0.47 C ATOM 469 CG TRP C 36 -3.434 6.982 4.566 1.00 0.47 C ATOM 470 CD1 TRP C 36 -4.113 8.090 4.978 1.00 0.50 C ATOM 471 CD2 TRP C 36 -4.424 5.992 4.268 1.00 0.50 C ATOM 472 NE1 TRP C 36 -5.464 7.845 4.968 1.00 0.54 N ATOM 473 CE2 TRP C 36 -5.681 6.568 4.529 1.00 0.54 C ATOM 474 CE3 TRP C 36 -4.371 4.674 3.806 1.00 0.57 C ATOM 475 CZ2 TRP C 36 -6.872 5.872 4.343 1.00 0.62 C ATOM 476 CZ3 TRP C 36 -5.554 3.985 3.622 1.00 0.66 C ATOM 477 CH2 TRP C 36 -6.790 4.585 3.889 1.00 0.68 C ATOM 0 H TRP C 36 0.421 6.486 3.968 1.00 0.33 H new ATOM 0 HA TRP C 36 -1.925 6.044 2.452 1.00 0.34 H new ATOM 0 HB2 TRP C 36 -1.654 5.898 4.943 1.00 0.47 H new ATOM 0 HB3 TRP C 36 -1.469 7.640 5.003 1.00 0.47 H new ATOM 0 HD1 TRP C 36 -3.655 9.024 5.270 1.00 0.50 H new ATOM 0 HE1 TRP C 36 -6.189 8.508 5.243 1.00 0.54 H new ATOM 0 HE3 TRP C 36 -3.422 4.203 3.597 1.00 0.57 H new ATOM 0 HZ2 TRP C 36 -7.827 6.332 4.550 1.00 0.62 H new ATOM 0 HZ3 TRP C 36 -5.525 2.966 3.266 1.00 0.66 H new ATOM 0 HH2 TRP C 36 -7.697 4.020 3.733 1.00 0.68 H new ATOM 488 N ARG C 37 -0.773 9.110 2.530 1.00 0.35 N ATOM 489 CA ARG C 37 -0.922 10.450 1.966 1.00 0.44 C ATOM 490 C ARG C 37 -0.593 10.476 0.473 1.00 0.41 C ATOM 491 O ARG C 37 -0.946 11.418 -0.232 1.00 0.51 O ATOM 492 CB ARG C 37 -0.025 11.436 2.710 1.00 0.61 C ATOM 493 CG ARG C 37 -0.321 11.528 4.198 1.00 0.70 C ATOM 494 CD ARG C 37 0.676 12.431 4.896 1.00 1.05 C ATOM 495 NE ARG C 37 0.522 12.415 6.346 1.00 1.72 N ATOM 496 CZ ARG C 37 1.547 12.448 7.198 1.00 2.32 C ATOM 497 NH1 ARG C 37 2.793 12.513 6.741 1.00 2.37 N ATOM 498 NH2 ARG C 37 1.327 12.421 8.506 1.00 3.33 N ATOM 0 H ARG C 37 0.080 8.977 3.074 1.00 0.35 H new ATOM 0 HA ARG C 37 -1.965 10.743 2.085 1.00 0.44 H new ATOM 0 HB2 ARG C 37 1.016 11.142 2.573 1.00 0.61 H new ATOM 0 HB3 ARG C 37 -0.138 12.424 2.264 1.00 0.61 H new ATOM 0 HG2 ARG C 37 -1.331 11.910 4.348 1.00 0.70 H new ATOM 0 HG3 ARG C 37 -0.288 10.533 4.641 1.00 0.70 H new ATOM 0 HD2 ARG C 37 1.688 12.118 4.638 1.00 1.05 H new ATOM 0 HD3 ARG C 37 0.555 13.451 4.532 1.00 1.05 H new ATOM 0 HE ARG C 37 -0.422 12.376 6.730 1.00 1.72 H new ATOM 0 HH11 ARG C 37 2.967 12.538 5.736 1.00 2.37 H new ATOM 0 HH12 ARG C 37 3.575 12.538 7.395 1.00 2.37 H new ATOM 0 HH21 ARG C 37 0.372 12.375 8.862 1.00 3.33 H new ATOM 0 HH22 ARG C 37 2.113 12.446 9.156 1.00 3.33 H new ATOM 512 N CYS C 38 0.096 9.447 -0.006 1.00 0.37 N ATOM 513 CA CYS C 38 0.405 9.341 -1.429 1.00 0.36 C ATOM 514 C CYS C 38 -0.747 8.670 -2.176 1.00 0.36 C ATOM 515 O CYS C 38 -0.896 8.828 -3.385 1.00 0.42 O ATOM 516 CB CYS C 38 1.709 8.566 -1.650 1.00 0.34 C ATOM 517 SG CYS C 38 3.203 9.443 -1.121 1.00 0.54 S ATOM 0 H CYS C 38 0.450 8.679 0.564 1.00 0.37 H new ATOM 0 HA CYS C 38 0.538 10.348 -1.824 1.00 0.36 H new ATOM 0 HB2 CYS C 38 1.650 7.619 -1.113 1.00 0.34 H new ATOM 0 HB3 CYS C 38 1.799 8.327 -2.710 1.00 0.34 H new ATOM 0 HG CYS C 38 4.250 8.854 -1.617 1.00 0.54 H new ATOM 522 N HIS C 39 -1.552 7.913 -1.446 1.00 0.35 N ATOM 523 CA HIS C 39 -2.706 7.241 -2.029 1.00 0.39 C ATOM 524 C HIS C 39 -3.953 8.103 -1.879 1.00 0.46 C ATOM 525 O HIS C 39 -4.662 8.369 -2.851 1.00 0.61 O ATOM 526 CB HIS C 39 -2.931 5.880 -1.362 1.00 0.43 C ATOM 527 CG HIS C 39 -2.009 4.806 -1.851 1.00 0.44 C ATOM 528 ND1 HIS C 39 -2.413 3.506 -2.047 1.00 0.55 N ATOM 529 CD2 HIS C 39 -0.698 4.841 -2.181 1.00 0.53 C ATOM 530 CE1 HIS C 39 -1.394 2.789 -2.475 1.00 0.59 C ATOM 531 NE2 HIS C 39 -0.337 3.575 -2.567 1.00 0.56 N ATOM 0 H HIS C 39 -1.428 7.748 -0.447 1.00 0.35 H new ATOM 0 HA HIS C 39 -2.509 7.083 -3.089 1.00 0.39 H new ATOM 0 HB2 HIS C 39 -2.807 5.989 -0.285 1.00 0.43 H new ATOM 0 HB3 HIS C 39 -3.961 5.568 -1.534 1.00 0.43 H new ATOM 0 HD2 HIS C 39 -0.053 5.707 -2.147 1.00 0.53 H new ATOM 0 HE1 HIS C 39 -1.419 1.735 -2.711 1.00 0.59 H new ATOM 0 HE2 HIS C 39 0.593 3.289 -2.874 1.00 0.56 H new ATOM 540 N PHE C 40 -4.199 8.547 -0.658 1.00 0.41 N ATOM 541 CA PHE C 40 -5.364 9.356 -0.349 1.00 0.49 C ATOM 542 C PHE C 40 -4.929 10.741 0.104 1.00 0.54 C ATOM 543 O PHE C 40 -3.825 10.906 0.623 1.00 0.72 O ATOM 544 CB PHE C 40 -6.185 8.699 0.766 1.00 0.51 C ATOM 545 CG PHE C 40 -6.755 7.359 0.405 1.00 0.56 C ATOM 546 CD1 PHE C 40 -7.976 7.262 -0.240 1.00 0.71 C ATOM 547 CD2 PHE C 40 -6.064 6.198 0.702 1.00 0.55 C ATOM 548 CE1 PHE C 40 -8.497 6.030 -0.582 1.00 0.80 C ATOM 549 CE2 PHE C 40 -6.579 4.964 0.361 1.00 0.66 C ATOM 550 CZ PHE C 40 -7.820 4.879 -0.244 1.00 0.77 C ATOM 0 H PHE C 40 -3.598 8.357 0.144 1.00 0.41 H new ATOM 0 HA PHE C 40 -5.975 9.439 -1.248 1.00 0.49 H new ATOM 0 HB2 PHE C 40 -5.554 8.587 1.648 1.00 0.51 H new ATOM 0 HB3 PHE C 40 -7.002 9.366 1.041 1.00 0.51 H new ATOM 0 HD1 PHE C 40 -8.527 8.160 -0.478 1.00 0.71 H new ATOM 0 HD2 PHE C 40 -5.111 6.258 1.206 1.00 0.55 H new ATOM 0 HE1 PHE C 40 -9.435 5.969 -1.114 1.00 0.80 H new ATOM 0 HE2 PHE C 40 -6.014 4.067 0.566 1.00 0.66 H new ATOM 0 HZ PHE C 40 -8.257 3.913 -0.451 1.00 0.77 H new ATOM 560 N PRO C 41 -5.780 11.759 -0.100 1.00 0.89 N ATOM 561 CA PRO C 41 -5.543 13.094 0.444 1.00 1.04 C ATOM 562 C PRO C 41 -5.397 13.040 1.958 1.00 1.30 C ATOM 563 O PRO C 41 -6.014 12.205 2.621 1.00 1.93 O ATOM 564 CB PRO C 41 -6.801 13.874 0.053 1.00 1.81 C ATOM 565 CG PRO C 41 -7.355 13.141 -1.117 1.00 2.12 C ATOM 566 CD PRO C 41 -7.020 11.696 -0.887 1.00 1.43 C ATOM 0 HA PRO C 41 -4.627 13.548 0.065 1.00 1.04 H new ATOM 0 HB2 PRO C 41 -7.517 13.907 0.874 1.00 1.81 H new ATOM 0 HB3 PRO C 41 -6.563 14.906 -0.204 1.00 1.81 H new ATOM 0 HG2 PRO C 41 -8.433 13.285 -1.195 1.00 2.12 H new ATOM 0 HG3 PRO C 41 -6.917 13.501 -2.048 1.00 2.12 H new ATOM 0 HD2 PRO C 41 -7.814 11.180 -0.347 1.00 1.43 H new ATOM 0 HD3 PRO C 41 -6.874 11.162 -1.826 1.00 1.43 H new ATOM 574 N ALA C 42 -4.589 13.940 2.496 1.00 1.64 N ATOM 575 CA ALA C 42 -4.290 13.964 3.928 1.00 2.34 C ATOM 576 C ALA C 42 -5.536 14.262 4.760 1.00 1.92 C ATOM 577 O ALA C 42 -5.523 14.127 5.983 1.00 2.41 O ATOM 578 CB ALA C 42 -3.202 14.983 4.222 1.00 3.30 C ATOM 0 H ALA C 42 -4.122 14.672 1.960 1.00 1.64 H new ATOM 0 HA ALA C 42 -3.935 12.972 4.209 1.00 2.34 H new ATOM 0 HB1 ALA C 42 -2.990 14.990 5.291 1.00 3.30 H new ATOM 0 HB2 ALA C 42 -2.298 14.718 3.674 1.00 3.30 H new ATOM 0 HB3 ALA C 42 -3.537 15.973 3.912 1.00 3.30 H new ATOM 584 N GLY C 43 -6.604 14.676 4.094 1.00 1.37 N ATOM 585 CA GLY C 43 -7.868 14.896 4.768 1.00 1.46 C ATOM 586 C GLY C 43 -8.703 13.632 4.848 1.00 1.21 C ATOM 587 O GLY C 43 -9.865 13.669 5.253 1.00 1.41 O ATOM 0 H GLY C 43 -6.618 14.865 3.092 1.00 1.37 H new ATOM 0 HA2 GLY C 43 -7.681 15.270 5.775 1.00 1.46 H new ATOM 0 HA3 GLY C 43 -8.429 15.667 4.241 1.00 1.46 H new ATOM 591 N THR C 44 -8.118 12.512 4.449 1.00 0.90 N ATOM 592 CA THR C 44 -8.796 11.226 4.505 1.00 0.76 C ATOM 593 C THR C 44 -8.478 10.516 5.819 1.00 0.65 C ATOM 594 O THR C 44 -7.339 10.550 6.292 1.00 0.73 O ATOM 595 CB THR C 44 -8.373 10.328 3.327 1.00 0.83 C ATOM 596 OG1 THR C 44 -8.430 11.076 2.106 1.00 1.03 O ATOM 597 CG2 THR C 44 -9.271 9.106 3.211 1.00 0.99 C ATOM 0 H THR C 44 -7.168 12.469 4.080 1.00 0.90 H new ATOM 0 HA THR C 44 -9.868 11.411 4.440 1.00 0.76 H new ATOM 0 HB THR C 44 -7.354 9.988 3.511 1.00 0.83 H new ATOM 0 HG1 THR C 44 -7.621 11.623 2.019 1.00 1.03 H new ATOM 0 HG21 THR C 44 -8.945 8.494 2.370 1.00 0.99 H new ATOM 0 HG22 THR C 44 -9.211 8.522 4.130 1.00 0.99 H new ATOM 0 HG23 THR C 44 -10.301 9.425 3.050 1.00 0.99 H new ATOM 605 N SER C 45 -9.476 9.866 6.394 1.00 0.67 N ATOM 606 CA SER C 45 -9.298 9.166 7.651 1.00 0.69 C ATOM 607 C SER C 45 -8.822 7.744 7.396 1.00 0.61 C ATOM 608 O SER C 45 -9.213 7.111 6.414 1.00 0.66 O ATOM 609 CB SER C 45 -10.610 9.161 8.437 1.00 0.91 C ATOM 610 OG SER C 45 -11.676 8.662 7.643 1.00 1.60 O ATOM 0 H SER C 45 -10.419 9.810 6.008 1.00 0.67 H new ATOM 0 HA SER C 45 -8.541 9.682 8.241 1.00 0.69 H new ATOM 0 HB2 SER C 45 -10.500 8.548 9.332 1.00 0.91 H new ATOM 0 HB3 SER C 45 -10.842 10.172 8.770 1.00 0.91 H new ATOM 0 HG SER C 45 -12.504 8.667 8.167 1.00 1.60 H new ATOM 616 N ARG C 46 -7.960 7.257 8.267 1.00 0.66 N ATOM 617 CA ARG C 46 -7.398 5.930 8.127 1.00 0.70 C ATOM 618 C ARG C 46 -8.292 4.920 8.838 1.00 0.82 C ATOM 619 O ARG C 46 -8.659 5.121 9.996 1.00 0.97 O ATOM 620 CB ARG C 46 -5.985 5.914 8.709 1.00 0.86 C ATOM 621 CG ARG C 46 -5.150 7.101 8.262 1.00 1.10 C ATOM 622 CD ARG C 46 -3.768 7.096 8.885 1.00 1.09 C ATOM 623 NE ARG C 46 -2.986 8.252 8.456 1.00 1.43 N ATOM 624 CZ ARG C 46 -1.665 8.354 8.586 1.00 1.76 C ATOM 625 NH1 ARG C 46 -0.968 7.387 9.168 1.00 1.65 N ATOM 626 NH2 ARG C 46 -1.040 9.437 8.147 1.00 2.68 N ATOM 0 H ARG C 46 -7.632 7.767 9.087 1.00 0.66 H new ATOM 0 HA ARG C 46 -7.342 5.658 7.073 1.00 0.70 H new ATOM 0 HB2 ARG C 46 -6.045 5.908 9.797 1.00 0.86 H new ATOM 0 HB3 ARG C 46 -5.485 4.992 8.412 1.00 0.86 H new ATOM 0 HG2 ARG C 46 -5.057 7.089 7.176 1.00 1.10 H new ATOM 0 HG3 ARG C 46 -5.663 8.025 8.528 1.00 1.10 H new ATOM 0 HD2 ARG C 46 -3.857 7.098 9.971 1.00 1.09 H new ATOM 0 HD3 ARG C 46 -3.246 6.179 8.610 1.00 1.09 H new ATOM 0 HE ARG C 46 -3.485 9.033 8.029 1.00 1.43 H new ATOM 0 HH11 ARG C 46 -1.444 6.556 9.520 1.00 1.65 H new ATOM 0 HH12 ARG C 46 0.044 7.474 9.263 1.00 1.65 H new ATOM 0 HH21 ARG C 46 -1.571 10.191 7.710 1.00 2.68 H new ATOM 0 HH22 ARG C 46 -0.028 9.517 8.246 1.00 2.68 H new ATOM 640 N PRO C 47 -8.659 3.830 8.147 1.00 0.82 N ATOM 641 CA PRO C 47 -9.618 2.846 8.660 1.00 1.01 C ATOM 642 C PRO C 47 -9.152 2.187 9.954 1.00 1.13 C ATOM 643 O PRO C 47 -8.005 1.751 10.069 1.00 1.14 O ATOM 644 CB PRO C 47 -9.714 1.806 7.536 1.00 1.02 C ATOM 645 CG PRO C 47 -8.480 1.998 6.726 1.00 0.83 C ATOM 646 CD PRO C 47 -8.160 3.460 6.813 1.00 0.70 C ATOM 0 HA PRO C 47 -10.571 3.313 8.909 1.00 1.01 H new ATOM 0 HB2 PRO C 47 -9.769 0.794 7.938 1.00 1.02 H new ATOM 0 HB3 PRO C 47 -10.609 1.958 6.933 1.00 1.02 H new ATOM 0 HG2 PRO C 47 -7.660 1.394 7.114 1.00 0.83 H new ATOM 0 HG3 PRO C 47 -8.639 1.693 5.692 1.00 0.83 H new ATOM 0 HD2 PRO C 47 -7.090 3.645 6.717 1.00 0.70 H new ATOM 0 HD3 PRO C 47 -8.654 4.029 6.025 1.00 0.70 H new ATOM 654 N GLY C 48 -10.053 2.125 10.926 1.00 1.31 N ATOM 655 CA GLY C 48 -9.751 1.472 12.183 1.00 1.49 C ATOM 656 C GLY C 48 -9.947 -0.023 12.087 1.00 1.61 C ATOM 657 O GLY C 48 -9.551 -0.777 12.977 1.00 1.90 O ATOM 0 H GLY C 48 -10.992 2.518 10.864 1.00 1.31 H new ATOM 0 HA2 GLY C 48 -8.722 1.688 12.469 1.00 1.49 H new ATOM 0 HA3 GLY C 48 -10.391 1.875 12.968 1.00 1.49 H new ATOM 661 N THR C 49 -10.550 -0.452 10.987 1.00 1.53 N ATOM 662 CA THR C 49 -10.755 -1.863 10.718 1.00 1.70 C ATOM 663 C THR C 49 -9.563 -2.438 9.958 1.00 1.25 C ATOM 664 O THR C 49 -9.686 -3.413 9.213 1.00 1.89 O ATOM 665 CB THR C 49 -12.049 -2.083 9.912 1.00 2.25 C ATOM 666 OG1 THR C 49 -12.111 -1.152 8.820 1.00 2.72 O ATOM 667 CG2 THR C 49 -13.275 -1.915 10.797 1.00 2.75 C ATOM 0 H THR C 49 -10.909 0.168 10.260 1.00 1.53 H new ATOM 0 HA THR C 49 -10.849 -2.380 11.673 1.00 1.70 H new ATOM 0 HB THR C 49 -12.039 -3.101 9.523 1.00 2.25 H new ATOM 0 HG1 THR C 49 -12.936 -1.299 8.311 1.00 2.72 H new ATOM 0 HG21 THR C 49 -14.176 -2.075 10.205 1.00 2.75 H new ATOM 0 HG22 THR C 49 -13.240 -2.642 11.609 1.00 2.75 H new ATOM 0 HG23 THR C 49 -13.288 -0.907 11.213 1.00 2.75 H new ATOM 675 N GLY C 50 -8.411 -1.814 10.148 1.00 0.82 N ATOM 676 CA GLY C 50 -7.207 -2.257 9.491 1.00 0.74 C ATOM 677 C GLY C 50 -6.840 -1.362 8.333 1.00 0.57 C ATOM 678 O GLY C 50 -7.691 -1.031 7.507 1.00 0.60 O ATOM 0 H GLY C 50 -8.292 -1.001 10.752 1.00 0.82 H new ATOM 0 HA2 GLY C 50 -6.387 -2.277 10.209 1.00 0.74 H new ATOM 0 HA3 GLY C 50 -7.342 -3.278 9.133 1.00 0.74 H new ATOM 682 N LEU C 51 -5.580 -0.962 8.279 1.00 0.50 N ATOM 683 CA LEU C 51 -5.091 -0.115 7.203 1.00 0.41 C ATOM 684 C LEU C 51 -5.197 -0.865 5.879 1.00 0.32 C ATOM 685 O LEU C 51 -4.653 -1.965 5.722 1.00 0.33 O ATOM 686 CB LEU C 51 -3.639 0.304 7.492 1.00 0.50 C ATOM 687 CG LEU C 51 -3.140 1.579 6.791 1.00 0.57 C ATOM 688 CD1 LEU C 51 -2.965 1.358 5.298 1.00 0.87 C ATOM 689 CD2 LEU C 51 -4.092 2.741 7.042 1.00 0.86 C ATOM 0 H LEU C 51 -4.874 -1.212 8.971 1.00 0.50 H new ATOM 0 HA LEU C 51 -5.697 0.788 7.136 1.00 0.41 H new ATOM 0 HB2 LEU C 51 -3.531 0.442 8.568 1.00 0.50 H new ATOM 0 HB3 LEU C 51 -2.984 -0.520 7.209 1.00 0.50 H new ATOM 0 HG LEU C 51 -2.166 1.826 7.214 1.00 0.57 H new ATOM 0 HD11 LEU C 51 -2.611 2.278 4.833 1.00 0.87 H new ATOM 0 HD12 LEU C 51 -2.237 0.564 5.131 1.00 0.87 H new ATOM 0 HD13 LEU C 51 -3.921 1.073 4.858 1.00 0.87 H new ATOM 0 HD21 LEU C 51 -3.719 3.632 6.537 1.00 0.86 H new ATOM 0 HD22 LEU C 51 -5.080 2.492 6.656 1.00 0.86 H new ATOM 0 HD23 LEU C 51 -4.159 2.932 8.113 1.00 0.86 H new ATOM 701 N ARG C 52 -5.908 -0.275 4.930 1.00 0.32 N ATOM 702 CA ARG C 52 -6.138 -0.916 3.650 1.00 0.33 C ATOM 703 C ARG C 52 -5.377 -0.203 2.548 1.00 0.32 C ATOM 704 O ARG C 52 -5.180 1.008 2.589 1.00 0.42 O ATOM 705 CB ARG C 52 -7.634 -0.927 3.306 1.00 0.48 C ATOM 706 CG ARG C 52 -8.507 -1.613 4.342 1.00 0.66 C ATOM 707 CD ARG C 52 -9.937 -1.775 3.847 1.00 0.79 C ATOM 708 NE ARG C 52 -10.555 -0.498 3.483 1.00 1.33 N ATOM 709 CZ ARG C 52 -11.728 -0.393 2.857 1.00 1.77 C ATOM 710 NH1 ARG C 52 -12.407 -1.483 2.523 1.00 1.77 N ATOM 711 NH2 ARG C 52 -12.222 0.801 2.562 1.00 2.65 N ATOM 0 H ARG C 52 -6.335 0.647 5.025 1.00 0.32 H new ATOM 0 HA ARG C 52 -5.781 -1.943 3.727 1.00 0.33 H new ATOM 0 HB2 ARG C 52 -7.975 0.101 3.184 1.00 0.48 H new ATOM 0 HB3 ARG C 52 -7.771 -1.424 2.346 1.00 0.48 H new ATOM 0 HG2 ARG C 52 -8.090 -2.592 4.580 1.00 0.66 H new ATOM 0 HG3 ARG C 52 -8.504 -1.032 5.264 1.00 0.66 H new ATOM 0 HD2 ARG C 52 -9.945 -2.438 2.982 1.00 0.79 H new ATOM 0 HD3 ARG C 52 -10.534 -2.255 4.622 1.00 0.79 H new ATOM 0 HE ARG C 52 -10.060 0.361 3.722 1.00 1.33 H new ATOM 0 HH11 ARG C 52 -12.032 -2.405 2.745 1.00 1.77 H new ATOM 0 HH12 ARG C 52 -13.304 -1.399 2.044 1.00 1.77 H new ATOM 0 HH21 ARG C 52 -11.705 1.643 2.814 1.00 2.65 H new ATOM 0 HH22 ARG C 52 -13.119 0.878 2.083 1.00 2.65 H new ATOM 725 N CYS C 53 -4.948 -0.974 1.568 1.00 0.33 N ATOM 726 CA CYS C 53 -4.270 -0.431 0.408 1.00 0.41 C ATOM 727 C CYS C 53 -5.290 -0.127 -0.682 1.00 0.45 C ATOM 728 O CYS C 53 -6.497 -0.215 -0.446 1.00 0.47 O ATOM 729 CB CYS C 53 -3.250 -1.436 -0.112 1.00 0.47 C ATOM 730 SG CYS C 53 -4.010 -2.892 -0.857 1.00 0.49 S ATOM 0 H CYS C 53 -5.059 -1.988 1.553 1.00 0.33 H new ATOM 0 HA CYS C 53 -3.755 0.487 0.690 1.00 0.41 H new ATOM 0 HB2 CYS C 53 -2.612 -0.949 -0.849 1.00 0.47 H new ATOM 0 HB3 CYS C 53 -2.606 -1.750 0.710 1.00 0.47 H new ATOM 0 HG CYS C 53 -3.385 -3.960 -0.458 1.00 0.49 H new ATOM 735 N ARG C 54 -4.808 0.184 -1.878 1.00 0.58 N ATOM 736 CA ARG C 54 -5.686 0.503 -2.997 1.00 0.68 C ATOM 737 C ARG C 54 -6.598 -0.679 -3.343 1.00 0.64 C ATOM 738 O ARG C 54 -7.813 -0.517 -3.429 1.00 0.68 O ATOM 739 CB ARG C 54 -4.862 0.930 -4.222 1.00 0.87 C ATOM 740 CG ARG C 54 -3.829 -0.096 -4.660 1.00 1.28 C ATOM 741 CD ARG C 54 -3.066 0.362 -5.890 1.00 1.82 C ATOM 742 NE ARG C 54 -2.143 -0.665 -6.376 1.00 2.43 N ATOM 743 CZ ARG C 54 -1.684 -0.720 -7.625 1.00 3.20 C ATOM 744 NH1 ARG C 54 -2.068 0.184 -8.520 1.00 3.47 N ATOM 745 NH2 ARG C 54 -0.844 -1.685 -7.983 1.00 4.09 N ATOM 0 H ARG C 54 -3.813 0.222 -2.099 1.00 0.58 H new ATOM 0 HA ARG C 54 -6.322 1.336 -2.698 1.00 0.68 H new ATOM 0 HB2 ARG C 54 -5.540 1.126 -5.053 1.00 0.87 H new ATOM 0 HB3 ARG C 54 -4.355 1.868 -3.997 1.00 0.87 H new ATOM 0 HG2 ARG C 54 -3.129 -0.278 -3.845 1.00 1.28 H new ATOM 0 HG3 ARG C 54 -4.325 -1.043 -4.872 1.00 1.28 H new ATOM 0 HD2 ARG C 54 -3.772 0.618 -6.680 1.00 1.82 H new ATOM 0 HD3 ARG C 54 -2.508 1.268 -5.654 1.00 1.82 H new ATOM 0 HE ARG C 54 -1.833 -1.381 -5.719 1.00 2.43 H new ATOM 0 HH11 ARG C 54 -2.717 0.924 -8.252 1.00 3.47 H new ATOM 0 HH12 ARG C 54 -1.714 0.138 -9.475 1.00 3.47 H new ATOM 0 HH21 ARG C 54 -0.550 -2.384 -7.301 1.00 4.09 H new ATOM 0 HH22 ARG C 54 -0.493 -1.727 -8.940 1.00 4.09 H new ATOM 759 N SER C 55 -6.011 -1.866 -3.490 1.00 0.62 N ATOM 760 CA SER C 55 -6.748 -3.052 -3.925 1.00 0.65 C ATOM 761 C SER C 55 -7.742 -3.525 -2.865 1.00 0.60 C ATOM 762 O SER C 55 -8.837 -3.988 -3.180 1.00 0.68 O ATOM 763 CB SER C 55 -5.765 -4.171 -4.262 1.00 0.72 C ATOM 764 OG SER C 55 -4.772 -3.715 -5.165 1.00 1.54 O ATOM 0 H SER C 55 -5.020 -2.032 -3.313 1.00 0.62 H new ATOM 0 HA SER C 55 -7.321 -2.785 -4.813 1.00 0.65 H new ATOM 0 HB2 SER C 55 -5.293 -4.534 -3.349 1.00 0.72 H new ATOM 0 HB3 SER C 55 -6.302 -5.013 -4.700 1.00 0.72 H new ATOM 0 HG SER C 55 -4.152 -4.447 -5.366 1.00 1.54 H new ATOM 770 N CYS C 56 -7.359 -3.416 -1.606 1.00 0.52 N ATOM 771 CA CYS C 56 -8.236 -3.812 -0.514 1.00 0.54 C ATOM 772 C CYS C 56 -9.369 -2.803 -0.313 1.00 0.61 C ATOM 773 O CYS C 56 -10.352 -3.088 0.366 1.00 0.72 O ATOM 774 CB CYS C 56 -7.432 -4.023 0.762 1.00 0.50 C ATOM 775 SG CYS C 56 -6.280 -5.414 0.651 1.00 0.65 S ATOM 0 H CYS C 56 -6.450 -3.058 -1.313 1.00 0.52 H new ATOM 0 HA CYS C 56 -8.703 -4.761 -0.776 1.00 0.54 H new ATOM 0 HB2 CYS C 56 -6.874 -3.114 0.988 1.00 0.50 H new ATOM 0 HB3 CYS C 56 -8.117 -4.191 1.593 1.00 0.50 H new ATOM 0 HG CYS C 56 -5.220 -5.157 1.358 1.00 0.65 H new ATOM 780 N SER C 57 -9.212 -1.620 -0.892 1.00 0.62 N ATOM 781 CA SER C 57 -10.262 -0.613 -0.873 1.00 0.74 C ATOM 782 C SER C 57 -11.049 -0.659 -2.189 1.00 0.89 C ATOM 783 O SER C 57 -11.908 0.186 -2.453 1.00 1.13 O ATOM 784 CB SER C 57 -9.650 0.778 -0.660 1.00 0.78 C ATOM 785 OG SER C 57 -10.652 1.776 -0.554 1.00 1.25 O ATOM 0 H SER C 57 -8.364 -1.335 -1.382 1.00 0.62 H new ATOM 0 HA SER C 57 -10.945 -0.820 -0.049 1.00 0.74 H new ATOM 0 HB2 SER C 57 -9.042 0.774 0.244 1.00 0.78 H new ATOM 0 HB3 SER C 57 -8.985 1.015 -1.491 1.00 0.78 H new ATOM 0 HG SER C 57 -11.371 1.587 -1.193 1.00 1.25 H new ATOM 791 N GLY C 58 -10.748 -1.662 -3.001 1.00 0.86 N ATOM 792 CA GLY C 58 -11.359 -1.797 -4.310 1.00 1.06 C ATOM 793 C GLY C 58 -10.361 -2.351 -5.298 1.00 1.50 C ATOM 794 O GLY C 58 -9.180 -2.040 -5.210 1.00 2.19 O ATOM 0 H GLY C 58 -10.079 -2.397 -2.772 1.00 0.86 H new ATOM 0 HA2 GLY C 58 -12.225 -2.456 -4.249 1.00 1.06 H new ATOM 0 HA3 GLY C 58 -11.720 -0.827 -4.652 1.00 1.06 H new