USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 369 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 35 CYS SG : rot 150:sc= 0.951 USER MOD Set 1.2: A 37 HIS : no HD1:sc= 0.134 K(o=-8.3,f=-13) USER MOD Set 1.3: A 54 CYS SG : rot 172:sc= -1.96! USER MOD Set 1.4: A 57 CYS SG : rot -28:sc= -7.42! USER MOD Set 2.1: A 51 ASN : amide:sc= -0.71 K(o=-0.38,f=-7.2!) USER MOD Set 2.2: A 53 LYS NZ :NH3+ 168:sc= 0.328 (180deg=0) USER MOD Set 3.1: A 17 CYS SG : rot -155:sc= 0.873 USER MOD Set 3.2: A 20 CYS SG : rot 44:sc= -2.54! USER MOD Set 3.3: A 40 HIS : no HD1:sc= 0.527 K(o=-5.6,f=-8.7) USER MOD Set 3.4: A 43 CYS SG : rot 128:sc= -4.44! USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 37:sc= 0.928 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-2.3!) USER MOD Single : A 46 GLN : amide:sc= 0.458 X(o=0.46,f=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 185 N GLU A 14 -1.170 -8.206 4.224 1.00 0.66 N ATOM 186 CA GLU A 14 -0.574 -8.075 2.910 1.00 0.72 C ATOM 187 C GLU A 14 -1.442 -8.801 1.882 1.00 0.84 C ATOM 188 O GLU A 14 -1.607 -10.017 1.942 1.00 1.23 O ATOM 189 CB GLU A 14 0.849 -8.664 2.946 1.00 1.09 C ATOM 190 CG GLU A 14 1.433 -8.922 1.547 1.00 2.04 C ATOM 191 CD GLU A 14 2.943 -9.187 1.587 1.00 2.66 C ATOM 192 OE1 GLU A 14 3.396 -9.832 2.557 1.00 3.11 O ATOM 193 OE2 GLU A 14 3.631 -8.700 0.660 1.00 3.59 O ATOM 0 HA GLU A 14 -0.513 -7.025 2.624 1.00 0.72 H new ATOM 0 HB2 GLU A 14 1.505 -7.981 3.486 1.00 1.09 H new ATOM 0 HB3 GLU A 14 0.834 -9.600 3.505 1.00 1.09 H new ATOM 0 HG2 GLU A 14 0.928 -9.777 1.097 1.00 2.04 H new ATOM 0 HG3 GLU A 14 1.234 -8.061 0.908 1.00 2.04 H new ATOM 200 N GLU A 15 -1.994 -8.047 0.935 1.00 0.93 N ATOM 201 CA GLU A 15 -2.787 -8.582 -0.146 1.00 1.11 C ATOM 202 C GLU A 15 -2.426 -7.897 -1.466 1.00 1.24 C ATOM 203 O GLU A 15 -1.500 -7.091 -1.538 1.00 2.46 O ATOM 204 CB GLU A 15 -4.284 -8.458 0.195 1.00 1.44 C ATOM 205 CG GLU A 15 -4.880 -9.818 0.563 1.00 1.62 C ATOM 206 CD GLU A 15 -6.406 -9.744 0.535 1.00 2.16 C ATOM 207 OE1 GLU A 15 -6.956 -9.880 -0.584 1.00 2.73 O ATOM 208 OE2 GLU A 15 -6.999 -9.518 1.613 1.00 2.96 O ATOM 0 H GLU A 15 -1.896 -7.032 0.905 1.00 0.93 H new ATOM 0 HA GLU A 15 -2.567 -9.642 -0.273 1.00 1.11 H new ATOM 0 HB2 GLU A 15 -4.415 -7.764 1.025 1.00 1.44 H new ATOM 0 HB3 GLU A 15 -4.821 -8.041 -0.657 1.00 1.44 H new ATOM 0 HG2 GLU A 15 -4.532 -10.578 -0.136 1.00 1.62 H new ATOM 0 HG3 GLU A 15 -4.540 -10.117 1.555 1.00 1.62 H new ATOM 215 N LYS A 16 -3.160 -8.254 -2.525 1.00 0.70 N ATOM 216 CA LYS A 16 -3.035 -7.688 -3.860 1.00 0.58 C ATOM 217 C LYS A 16 -2.929 -6.161 -3.824 1.00 0.50 C ATOM 218 O LYS A 16 -3.655 -5.499 -3.083 1.00 0.66 O ATOM 219 CB LYS A 16 -4.191 -8.166 -4.745 1.00 0.73 C ATOM 220 CG LYS A 16 -5.542 -7.925 -4.077 1.00 1.81 C ATOM 221 CD LYS A 16 -6.696 -8.200 -5.039 1.00 2.65 C ATOM 222 CE LYS A 16 -8.009 -8.079 -4.262 1.00 3.67 C ATOM 223 NZ LYS A 16 -9.186 -8.200 -5.148 1.00 4.60 N ATOM 0 H LYS A 16 -3.882 -8.972 -2.467 1.00 0.70 H new ATOM 0 HA LYS A 16 -2.104 -8.046 -4.299 1.00 0.58 H new ATOM 0 HB2 LYS A 16 -4.158 -7.644 -5.701 1.00 0.73 H new ATOM 0 HB3 LYS A 16 -4.073 -9.229 -4.957 1.00 0.73 H new ATOM 0 HG2 LYS A 16 -5.636 -8.566 -3.201 1.00 1.81 H new ATOM 0 HG3 LYS A 16 -5.597 -6.895 -3.725 1.00 1.81 H new ATOM 0 HD2 LYS A 16 -6.678 -7.491 -5.866 1.00 2.65 H new ATOM 0 HD3 LYS A 16 -6.601 -9.196 -5.471 1.00 2.65 H new ATOM 0 HE2 LYS A 16 -8.050 -8.853 -3.496 1.00 3.67 H new ATOM 0 HE3 LYS A 16 -8.039 -7.119 -3.747 1.00 3.67 H new ATOM 0 HZ1 LYS A 16 -10.055 -8.113 -4.584 1.00 4.60 H new ATOM 0 HZ2 LYS A 16 -9.161 -7.446 -5.864 1.00 4.60 H new ATOM 0 HZ3 LYS A 16 -9.171 -9.126 -5.620 1.00 4.60 H new ATOM 237 N CYS A 17 -2.036 -5.591 -4.638 1.00 0.41 N ATOM 238 CA CYS A 17 -1.885 -4.161 -4.687 1.00 0.36 C ATOM 239 C CYS A 17 -3.168 -3.580 -5.277 1.00 0.36 C ATOM 240 O CYS A 17 -3.775 -4.124 -6.196 1.00 0.47 O ATOM 241 CB CYS A 17 -0.654 -3.770 -5.511 1.00 0.37 C ATOM 242 SG CYS A 17 -0.073 -2.081 -5.168 1.00 0.35 S ATOM 0 H CYS A 17 -1.417 -6.107 -5.263 1.00 0.41 H new ATOM 0 HA CYS A 17 -1.726 -3.758 -3.687 1.00 0.36 H new ATOM 0 HB2 CYS A 17 0.152 -4.474 -5.305 1.00 0.37 H new ATOM 0 HB3 CYS A 17 -0.891 -3.858 -6.571 1.00 0.37 H new ATOM 0 HG CYS A 17 0.569 -1.624 -6.202 1.00 0.35 H new ATOM 247 N THR A 18 -3.566 -2.432 -4.757 1.00 0.36 N ATOM 248 CA THR A 18 -4.788 -1.779 -5.192 1.00 0.39 C ATOM 249 C THR A 18 -4.455 -0.456 -5.846 1.00 0.36 C ATOM 250 O THR A 18 -5.201 -0.003 -6.706 1.00 0.39 O ATOM 251 CB THR A 18 -5.809 -1.723 -4.060 1.00 0.51 C ATOM 252 OG1 THR A 18 -7.113 -1.870 -4.578 1.00 1.63 O ATOM 253 CG2 THR A 18 -5.746 -0.419 -3.286 1.00 1.21 C ATOM 0 H THR A 18 -3.057 -1.931 -4.029 1.00 0.36 H new ATOM 0 HA THR A 18 -5.286 -2.365 -5.965 1.00 0.39 H new ATOM 0 HB THR A 18 -5.566 -2.539 -3.379 1.00 0.51 H new ATOM 0 HG1 THR A 18 -7.762 -1.835 -3.845 1.00 1.63 H new ATOM 0 HG21 THR A 18 -6.493 -0.431 -2.492 1.00 1.21 H new ATOM 0 HG22 THR A 18 -4.754 -0.303 -2.849 1.00 1.21 H new ATOM 0 HG23 THR A 18 -5.946 0.414 -3.960 1.00 1.21 H new ATOM 261 N ILE A 19 -3.313 0.137 -5.496 1.00 0.32 N ATOM 262 CA ILE A 19 -2.815 1.296 -6.193 1.00 0.36 C ATOM 263 C ILE A 19 -2.409 0.876 -7.603 1.00 0.37 C ATOM 264 O ILE A 19 -2.695 1.588 -8.559 1.00 0.44 O ATOM 265 CB ILE A 19 -1.672 1.900 -5.368 1.00 0.37 C ATOM 266 CG1 ILE A 19 -2.226 2.469 -4.044 1.00 0.38 C ATOM 267 CG2 ILE A 19 -0.958 2.997 -6.151 1.00 0.44 C ATOM 268 CD1 ILE A 19 -1.987 1.530 -2.862 1.00 0.38 C ATOM 0 H ILE A 19 -2.721 -0.178 -4.727 1.00 0.32 H new ATOM 0 HA ILE A 19 -3.570 2.074 -6.304 1.00 0.36 H new ATOM 0 HB ILE A 19 -0.951 1.113 -5.148 1.00 0.37 H new ATOM 0 HG12 ILE A 19 -1.757 3.432 -3.841 1.00 0.38 H new ATOM 0 HG13 ILE A 19 -3.295 2.652 -4.149 1.00 0.38 H new ATOM 0 HG21 ILE A 19 -0.151 3.410 -5.545 1.00 0.44 H new ATOM 0 HG22 ILE A 19 -0.545 2.579 -7.069 1.00 0.44 H new ATOM 0 HG23 ILE A 19 -1.667 3.787 -6.399 1.00 0.44 H new ATOM 0 HD11 ILE A 19 -2.395 1.976 -1.955 1.00 0.38 H new ATOM 0 HD12 ILE A 19 -2.479 0.576 -3.050 1.00 0.38 H new ATOM 0 HD13 ILE A 19 -0.916 1.368 -2.737 1.00 0.38 H new ATOM 280 N CYS A 20 -1.798 -0.307 -7.747 1.00 0.33 N ATOM 281 CA CYS A 20 -1.460 -0.813 -9.073 1.00 0.39 C ATOM 282 C CYS A 20 -2.649 -1.535 -9.726 1.00 0.36 C ATOM 283 O CYS A 20 -2.465 -2.177 -10.757 1.00 0.40 O ATOM 284 CB CYS A 20 -0.273 -1.776 -8.995 1.00 0.51 C ATOM 285 SG CYS A 20 1.205 -0.950 -8.346 1.00 1.08 S ATOM 0 H CYS A 20 -1.534 -0.918 -6.974 1.00 0.33 H new ATOM 0 HA CYS A 20 -1.197 0.049 -9.686 1.00 0.39 H new ATOM 0 HB2 CYS A 20 -0.529 -2.621 -8.357 1.00 0.51 H new ATOM 0 HB3 CYS A 20 -0.062 -2.177 -9.986 1.00 0.51 H new ATOM 0 HG CYS A 20 0.877 -0.209 -7.329 1.00 1.08 H new ATOM 290 N LEU A 21 -3.847 -1.481 -9.127 1.00 0.38 N ATOM 291 CA LEU A 21 -5.026 -2.244 -9.544 1.00 0.44 C ATOM 292 C LEU A 21 -4.709 -3.682 -9.999 1.00 0.50 C ATOM 293 O LEU A 21 -5.279 -4.184 -10.966 1.00 0.78 O ATOM 294 CB LEU A 21 -5.846 -1.456 -10.570 1.00 0.51 C ATOM 295 CG LEU A 21 -6.988 -0.672 -9.912 1.00 0.59 C ATOM 296 CD1 LEU A 21 -6.557 0.758 -9.605 1.00 0.71 C ATOM 297 CD2 LEU A 21 -8.210 -0.658 -10.833 1.00 0.82 C ATOM 0 H LEU A 21 -4.025 -0.888 -8.316 1.00 0.38 H new ATOM 0 HA LEU A 21 -5.645 -2.377 -8.657 1.00 0.44 H new ATOM 0 HB2 LEU A 21 -5.193 -0.766 -11.103 1.00 0.51 H new ATOM 0 HB3 LEU A 21 -6.257 -2.143 -11.310 1.00 0.51 H new ATOM 0 HG LEU A 21 -7.247 -1.164 -8.975 1.00 0.59 H new ATOM 0 HD11 LEU A 21 -7.383 1.295 -9.139 1.00 0.71 H new ATOM 0 HD12 LEU A 21 -5.705 0.743 -8.926 1.00 0.71 H new ATOM 0 HD13 LEU A 21 -6.275 1.260 -10.531 1.00 0.71 H new ATOM 0 HD21 LEU A 21 -9.017 -0.099 -10.359 1.00 0.82 H new ATOM 0 HD22 LEU A 21 -7.947 -0.184 -11.779 1.00 0.82 H new ATOM 0 HD23 LEU A 21 -8.537 -1.681 -11.019 1.00 0.82 H new ATOM 309 N SER A 22 -3.815 -4.378 -9.300 1.00 0.41 N ATOM 310 CA SER A 22 -3.378 -5.720 -9.679 1.00 0.44 C ATOM 311 C SER A 22 -2.596 -6.373 -8.544 1.00 0.42 C ATOM 312 O SER A 22 -2.089 -5.700 -7.651 1.00 0.44 O ATOM 313 CB SER A 22 -2.487 -5.663 -10.929 1.00 0.53 C ATOM 314 OG SER A 22 -3.269 -5.727 -12.103 1.00 1.60 O ATOM 0 H SER A 22 -3.372 -4.026 -8.452 1.00 0.41 H new ATOM 0 HA SER A 22 -4.268 -6.312 -9.892 1.00 0.44 H new ATOM 0 HB2 SER A 22 -1.904 -4.742 -10.924 1.00 0.53 H new ATOM 0 HB3 SER A 22 -1.777 -6.490 -10.914 1.00 0.53 H new ATOM 0 HG SER A 22 -4.102 -5.228 -11.969 1.00 1.60 H new ATOM 320 N ILE A 23 -2.473 -7.701 -8.592 1.00 0.47 N ATOM 321 CA ILE A 23 -1.664 -8.463 -7.664 1.00 0.48 C ATOM 322 C ILE A 23 -0.249 -7.900 -7.563 1.00 0.48 C ATOM 323 O ILE A 23 0.270 -7.298 -8.502 1.00 0.52 O ATOM 324 CB ILE A 23 -1.710 -9.956 -8.010 1.00 0.53 C ATOM 325 CG1 ILE A 23 -1.352 -10.319 -9.459 1.00 0.57 C ATOM 326 CG2 ILE A 23 -3.113 -10.492 -7.738 1.00 0.67 C ATOM 327 CD1 ILE A 23 0.145 -10.520 -9.613 1.00 2.15 C ATOM 0 H ILE A 23 -2.943 -8.277 -9.290 1.00 0.47 H new ATOM 0 HA ILE A 23 -2.087 -8.365 -6.664 1.00 0.48 H new ATOM 0 HB ILE A 23 -0.944 -10.407 -7.380 1.00 0.53 H new ATOM 0 HG12 ILE A 23 -1.877 -11.229 -9.751 1.00 0.57 H new ATOM 0 HG13 ILE A 23 -1.688 -9.528 -10.130 1.00 0.57 H new ATOM 0 HG21 ILE A 23 -3.151 -11.554 -7.983 1.00 0.67 H new ATOM 0 HG22 ILE A 23 -3.358 -10.353 -6.685 1.00 0.67 H new ATOM 0 HG23 ILE A 23 -3.834 -9.952 -8.352 1.00 0.67 H new ATOM 0 HD11 ILE A 23 0.373 -10.776 -10.648 1.00 2.15 H new ATOM 0 HD12 ILE A 23 0.665 -9.601 -9.344 1.00 2.15 H new ATOM 0 HD13 ILE A 23 0.473 -11.328 -8.959 1.00 2.15 H new ATOM 339 N LEU A 24 0.359 -8.070 -6.389 1.00 0.50 N ATOM 340 CA LEU A 24 1.735 -7.699 -6.171 1.00 0.56 C ATOM 341 C LEU A 24 2.653 -8.559 -7.026 1.00 0.74 C ATOM 342 O LEU A 24 2.303 -9.654 -7.458 1.00 0.80 O ATOM 343 CB LEU A 24 2.084 -7.875 -4.686 1.00 0.56 C ATOM 344 CG LEU A 24 1.720 -6.655 -3.836 1.00 0.44 C ATOM 345 CD1 LEU A 24 1.928 -6.951 -2.351 1.00 0.47 C ATOM 346 CD2 LEU A 24 2.568 -5.437 -4.206 1.00 0.57 C ATOM 0 H LEU A 24 -0.099 -8.470 -5.570 1.00 0.50 H new ATOM 0 HA LEU A 24 1.873 -6.655 -6.453 1.00 0.56 H new ATOM 0 HB2 LEU A 24 1.563 -8.750 -4.297 1.00 0.56 H new ATOM 0 HB3 LEU A 24 3.152 -8.072 -4.590 1.00 0.56 H new ATOM 0 HG LEU A 24 0.671 -6.435 -4.033 1.00 0.44 H new ATOM 0 HD11 LEU A 24 1.664 -6.071 -1.764 1.00 0.47 H new ATOM 0 HD12 LEU A 24 1.296 -7.788 -2.055 1.00 0.47 H new ATOM 0 HD13 LEU A 24 2.973 -7.205 -2.174 1.00 0.47 H new ATOM 0 HD21 LEU A 24 2.281 -4.591 -3.582 1.00 0.57 H new ATOM 0 HD22 LEU A 24 3.622 -5.665 -4.046 1.00 0.57 H new ATOM 0 HD23 LEU A 24 2.406 -5.186 -5.254 1.00 0.57 H new ATOM 410 N ASP A 29 11.230 -4.812 -3.326 1.00 0.49 N ATOM 411 CA ASP A 29 10.933 -4.622 -1.916 1.00 0.43 C ATOM 412 C ASP A 29 9.541 -4.013 -1.771 1.00 0.43 C ATOM 413 O ASP A 29 9.123 -3.133 -2.530 1.00 0.57 O ATOM 414 CB ASP A 29 11.997 -3.738 -1.239 1.00 0.58 C ATOM 415 CG ASP A 29 12.785 -4.498 -0.169 1.00 1.01 C ATOM 416 OD1 ASP A 29 13.088 -5.688 -0.402 1.00 2.34 O ATOM 417 OD2 ASP A 29 13.059 -3.881 0.885 1.00 1.99 O ATOM 0 HA ASP A 29 10.952 -5.590 -1.415 1.00 0.43 H new ATOM 0 HB2 ASP A 29 12.686 -3.359 -1.994 1.00 0.58 H new ATOM 0 HB3 ASP A 29 11.513 -2.873 -0.786 1.00 0.58 H new ATOM 422 N VAL A 30 8.811 -4.463 -0.756 1.00 0.39 N ATOM 423 CA VAL A 30 7.497 -3.948 -0.445 1.00 0.37 C ATOM 424 C VAL A 30 7.531 -3.188 0.870 1.00 0.37 C ATOM 425 O VAL A 30 8.541 -3.184 1.569 1.00 0.44 O ATOM 426 CB VAL A 30 6.480 -5.074 -0.429 1.00 0.40 C ATOM 427 CG1 VAL A 30 6.270 -5.611 -1.831 1.00 0.47 C ATOM 428 CG2 VAL A 30 6.885 -6.194 0.512 1.00 0.43 C ATOM 0 H VAL A 30 9.124 -5.201 -0.125 1.00 0.39 H new ATOM 0 HA VAL A 30 7.190 -3.246 -1.221 1.00 0.37 H new ATOM 0 HB VAL A 30 5.541 -4.662 -0.058 1.00 0.40 H new ATOM 0 HG11 VAL A 30 5.538 -6.418 -1.806 1.00 0.47 H new ATOM 0 HG12 VAL A 30 5.906 -4.811 -2.476 1.00 0.47 H new ATOM 0 HG13 VAL A 30 7.215 -5.990 -2.221 1.00 0.47 H new ATOM 0 HG21 VAL A 30 6.128 -6.978 0.491 1.00 0.43 H new ATOM 0 HG22 VAL A 30 7.843 -6.606 0.196 1.00 0.43 H new ATOM 0 HG23 VAL A 30 6.975 -5.803 1.526 1.00 0.43 H new ATOM 438 N ARG A 31 6.431 -2.520 1.214 1.00 0.33 N ATOM 439 CA ARG A 31 6.384 -1.739 2.441 1.00 0.36 C ATOM 440 C ARG A 31 4.946 -1.518 2.888 1.00 0.34 C ATOM 441 O ARG A 31 4.072 -1.246 2.070 1.00 0.38 O ATOM 442 CB ARG A 31 7.099 -0.403 2.219 1.00 0.38 C ATOM 443 CG ARG A 31 8.079 -0.027 3.335 1.00 0.53 C ATOM 444 CD ARG A 31 9.302 -0.952 3.314 1.00 1.39 C ATOM 445 NE ARG A 31 10.351 -0.497 4.239 1.00 1.79 N ATOM 446 CZ ARG A 31 11.315 0.395 3.967 1.00 2.48 C ATOM 447 NH1 ARG A 31 11.441 0.929 2.750 1.00 3.74 N ATOM 448 NH2 ARG A 31 12.160 0.758 4.934 1.00 2.72 N ATOM 0 H ARG A 31 5.571 -2.506 0.665 1.00 0.33 H new ATOM 0 HA ARG A 31 6.893 -2.288 3.234 1.00 0.36 H new ATOM 0 HB2 ARG A 31 7.640 -0.445 1.274 1.00 0.38 H new ATOM 0 HB3 ARG A 31 6.352 0.385 2.124 1.00 0.38 H new ATOM 0 HG2 ARG A 31 8.397 1.008 3.213 1.00 0.53 H new ATOM 0 HG3 ARG A 31 7.581 -0.096 4.302 1.00 0.53 H new ATOM 0 HD2 ARG A 31 8.996 -1.964 3.581 1.00 1.39 H new ATOM 0 HD3 ARG A 31 9.705 -0.998 2.302 1.00 1.39 H new ATOM 0 HE ARG A 31 10.345 -0.898 5.177 1.00 1.79 H new ATOM 0 HH11 ARG A 31 10.797 0.660 2.006 1.00 3.74 H new ATOM 0 HH12 ARG A 31 12.181 1.606 2.564 1.00 3.74 H new ATOM 0 HH21 ARG A 31 12.069 0.358 5.868 1.00 2.72 H new ATOM 0 HH22 ARG A 31 12.897 1.435 4.739 1.00 2.72 H new ATOM 462 N ARG A 32 4.685 -1.616 4.193 1.00 0.39 N ATOM 463 CA ARG A 32 3.365 -1.322 4.710 1.00 0.38 C ATOM 464 C ARG A 32 3.229 0.151 5.028 1.00 0.35 C ATOM 465 O ARG A 32 4.229 0.820 5.280 1.00 0.44 O ATOM 466 CB ARG A 32 3.021 -2.196 5.925 1.00 0.58 C ATOM 467 CG ARG A 32 4.069 -2.195 7.048 1.00 0.72 C ATOM 468 CD ARG A 32 4.921 -3.469 6.989 1.00 1.32 C ATOM 469 NE ARG A 32 5.958 -3.470 8.028 1.00 1.81 N ATOM 470 CZ ARG A 32 6.845 -4.455 8.225 1.00 2.49 C ATOM 471 NH1 ARG A 32 6.825 -5.542 7.453 1.00 3.37 N ATOM 472 NH2 ARG A 32 7.756 -4.346 9.195 1.00 2.98 N ATOM 0 H ARG A 32 5.368 -1.894 4.897 1.00 0.39 H new ATOM 0 HA ARG A 32 2.642 -1.565 3.931 1.00 0.38 H new ATOM 0 HB2 ARG A 32 2.070 -1.859 6.337 1.00 0.58 H new ATOM 0 HB3 ARG A 32 2.876 -3.222 5.586 1.00 0.58 H new ATOM 0 HG2 ARG A 32 4.709 -1.318 6.955 1.00 0.72 H new ATOM 0 HG3 ARG A 32 3.573 -2.127 8.016 1.00 0.72 H new ATOM 0 HD2 ARG A 32 4.281 -4.342 7.112 1.00 1.32 H new ATOM 0 HD3 ARG A 32 5.388 -3.551 6.007 1.00 1.32 H new ATOM 0 HE ARG A 32 6.007 -2.660 8.646 1.00 1.81 H new ATOM 0 HH11 ARG A 32 6.133 -5.626 6.709 1.00 3.37 H new ATOM 0 HH12 ARG A 32 7.502 -6.289 7.607 1.00 3.37 H new ATOM 0 HH21 ARG A 32 7.776 -3.514 9.785 1.00 2.98 H new ATOM 0 HH22 ARG A 32 8.432 -5.095 9.346 1.00 2.98 H new ATOM 486 N LEU A 33 1.989 0.648 5.026 1.00 0.33 N ATOM 487 CA LEU A 33 1.754 1.983 5.560 1.00 0.34 C ATOM 488 C LEU A 33 1.765 1.834 7.082 1.00 0.38 C ATOM 489 O LEU A 33 1.389 0.771 7.577 1.00 0.43 O ATOM 490 CB LEU A 33 0.442 2.642 5.083 1.00 0.45 C ATOM 491 CG LEU A 33 -0.185 2.102 3.801 1.00 0.44 C ATOM 492 CD1 LEU A 33 -1.371 1.200 4.144 1.00 1.05 C ATOM 493 CD2 LEU A 33 -0.651 3.241 2.895 1.00 0.87 C ATOM 0 H LEU A 33 1.163 0.164 4.674 1.00 0.33 H new ATOM 0 HA LEU A 33 2.532 2.653 5.195 1.00 0.34 H new ATOM 0 HB2 LEU A 33 -0.293 2.549 5.883 1.00 0.45 H new ATOM 0 HB3 LEU A 33 0.630 3.707 4.944 1.00 0.45 H new ATOM 0 HG LEU A 33 0.572 1.526 3.268 1.00 0.44 H new ATOM 0 HD11 LEU A 33 -1.815 0.817 3.225 1.00 1.05 H new ATOM 0 HD12 LEU A 33 -1.029 0.366 4.756 1.00 1.05 H new ATOM 0 HD13 LEU A 33 -2.116 1.773 4.696 1.00 1.05 H new ATOM 0 HD21 LEU A 33 -1.094 2.827 1.989 1.00 0.87 H new ATOM 0 HD22 LEU A 33 -1.393 3.843 3.419 1.00 0.87 H new ATOM 0 HD23 LEU A 33 0.201 3.867 2.629 1.00 0.87 H new ATOM 505 N PRO A 34 2.102 2.888 7.839 1.00 0.44 N ATOM 506 CA PRO A 34 2.094 2.837 9.296 1.00 0.55 C ATOM 507 C PRO A 34 0.721 2.478 9.890 1.00 0.54 C ATOM 508 O PRO A 34 0.638 2.156 11.070 1.00 0.68 O ATOM 509 CB PRO A 34 2.616 4.194 9.786 1.00 0.70 C ATOM 510 CG PRO A 34 2.792 5.072 8.542 1.00 0.59 C ATOM 511 CD PRO A 34 2.563 4.167 7.333 1.00 0.50 C ATOM 0 HA PRO A 34 2.738 2.029 9.642 1.00 0.55 H new ATOM 0 HB2 PRO A 34 1.915 4.649 10.485 1.00 0.70 H new ATOM 0 HB3 PRO A 34 3.562 4.077 10.314 1.00 0.70 H new ATOM 0 HG2 PRO A 34 2.081 5.898 8.547 1.00 0.59 H new ATOM 0 HG3 PRO A 34 3.790 5.510 8.515 1.00 0.59 H new ATOM 0 HD2 PRO A 34 1.825 4.603 6.659 1.00 0.50 H new ATOM 0 HD3 PRO A 34 3.484 4.046 6.762 1.00 0.50 H new ATOM 519 N CYS A 35 -0.341 2.499 9.074 1.00 0.47 N ATOM 520 CA CYS A 35 -1.684 2.057 9.416 1.00 0.54 C ATOM 521 C CYS A 35 -1.644 0.634 9.973 1.00 0.62 C ATOM 522 O CYS A 35 -2.227 0.390 11.025 1.00 0.91 O ATOM 523 CB CYS A 35 -2.535 2.099 8.139 1.00 0.61 C ATOM 524 SG CYS A 35 -4.142 1.283 8.372 1.00 1.24 S ATOM 0 H CYS A 35 -0.276 2.842 8.115 1.00 0.47 H new ATOM 0 HA CYS A 35 -2.113 2.708 10.178 1.00 0.54 H new ATOM 0 HB2 CYS A 35 -2.693 3.136 7.842 1.00 0.61 H new ATOM 0 HB3 CYS A 35 -1.995 1.613 7.326 1.00 0.61 H new ATOM 0 HG CYS A 35 -5.027 1.837 7.597 1.00 1.24 H new ATOM 529 N MET A 36 -1.047 -0.291 9.206 1.00 0.47 N ATOM 530 CA MET A 36 -1.134 -1.742 9.297 1.00 0.52 C ATOM 531 C MET A 36 -1.035 -2.319 7.880 1.00 0.49 C ATOM 532 O MET A 36 -0.124 -3.078 7.557 1.00 0.75 O ATOM 533 CB MET A 36 -2.437 -2.216 9.964 1.00 0.58 C ATOM 534 CG MET A 36 -2.275 -2.496 11.462 1.00 1.68 C ATOM 535 SD MET A 36 -3.790 -3.035 12.299 1.00 2.48 S ATOM 536 CE MET A 36 -4.537 -1.419 12.619 1.00 4.13 C ATOM 0 H MET A 36 -0.437 -0.008 8.439 1.00 0.47 H new ATOM 0 HA MET A 36 -0.315 -2.095 9.924 1.00 0.52 H new ATOM 0 HB2 MET A 36 -3.208 -1.458 9.823 1.00 0.58 H new ATOM 0 HB3 MET A 36 -2.785 -3.121 9.466 1.00 0.58 H new ATOM 0 HG2 MET A 36 -1.511 -3.262 11.594 1.00 1.68 H new ATOM 0 HG3 MET A 36 -1.908 -1.592 11.949 1.00 1.68 H new ATOM 0 HE1 MET A 36 -5.488 -1.553 13.134 1.00 4.13 H new ATOM 0 HE2 MET A 36 -3.868 -0.826 13.242 1.00 4.13 H new ATOM 0 HE3 MET A 36 -4.706 -0.903 11.674 1.00 4.13 H new ATOM 546 N HIS A 37 -2.003 -1.979 7.018 1.00 0.36 N ATOM 547 CA HIS A 37 -2.167 -2.650 5.731 1.00 0.34 C ATOM 548 C HIS A 37 -0.882 -2.537 4.901 1.00 0.30 C ATOM 549 O HIS A 37 -0.201 -1.512 4.945 1.00 0.40 O ATOM 550 CB HIS A 37 -3.359 -2.066 4.955 1.00 0.39 C ATOM 551 CG HIS A 37 -4.707 -2.159 5.658 1.00 0.47 C ATOM 552 ND1 HIS A 37 -5.424 -1.186 6.381 1.00 0.44 N ATOM 553 CD2 HIS A 37 -5.464 -3.292 5.636 1.00 0.68 C ATOM 554 CE1 HIS A 37 -6.528 -1.797 6.833 1.00 0.57 C ATOM 555 NE2 HIS A 37 -6.582 -3.067 6.402 1.00 0.71 N ATOM 0 H HIS A 37 -2.684 -1.240 7.194 1.00 0.36 H new ATOM 0 HA HIS A 37 -2.369 -3.704 5.921 1.00 0.34 H new ATOM 0 HB2 HIS A 37 -3.152 -1.018 4.741 1.00 0.39 H new ATOM 0 HB3 HIS A 37 -3.433 -2.579 3.996 1.00 0.39 H new ATOM 0 HD2 HIS A 37 -5.227 -4.205 5.110 1.00 0.68 H new ATOM 0 HE1 HIS A 37 -7.274 -1.330 7.460 1.00 0.57 H new ATOM 0 HE2 HIS A 37 -7.319 -3.742 6.606 1.00 0.71 H new ATOM 563 N LEU A 38 -0.551 -3.574 4.128 1.00 0.27 N ATOM 564 CA LEU A 38 0.711 -3.592 3.389 1.00 0.26 C ATOM 565 C LEU A 38 0.499 -3.360 1.903 1.00 0.26 C ATOM 566 O LEU A 38 -0.544 -3.723 1.367 1.00 0.28 O ATOM 567 CB LEU A 38 1.502 -4.866 3.693 1.00 0.29 C ATOM 568 CG LEU A 38 2.900 -4.908 3.064 1.00 0.42 C ATOM 569 CD1 LEU A 38 3.860 -5.716 3.941 1.00 0.91 C ATOM 570 CD2 LEU A 38 2.899 -5.560 1.683 1.00 0.75 C ATOM 0 H LEU A 38 -1.132 -4.402 3.999 1.00 0.27 H new ATOM 0 HA LEU A 38 1.319 -2.755 3.733 1.00 0.26 H new ATOM 0 HB2 LEU A 38 1.600 -4.969 4.774 1.00 0.29 H new ATOM 0 HB3 LEU A 38 0.932 -5.726 3.341 1.00 0.29 H new ATOM 0 HG LEU A 38 3.219 -3.870 2.976 1.00 0.42 H new ATOM 0 HD11 LEU A 38 4.847 -5.735 3.479 1.00 0.91 H new ATOM 0 HD12 LEU A 38 3.929 -5.254 4.926 1.00 0.91 H new ATOM 0 HD13 LEU A 38 3.488 -6.735 4.044 1.00 0.91 H new ATOM 0 HD21 LEU A 38 3.913 -5.564 1.282 1.00 0.75 H new ATOM 0 HD22 LEU A 38 2.537 -6.585 1.765 1.00 0.75 H new ATOM 0 HD23 LEU A 38 2.247 -4.997 1.015 1.00 0.75 H new ATOM 582 N PHE A 39 1.506 -2.777 1.243 1.00 0.27 N ATOM 583 CA PHE A 39 1.498 -2.556 -0.200 1.00 0.28 C ATOM 584 C PHE A 39 2.907 -2.677 -0.775 1.00 0.28 C ATOM 585 O PHE A 39 3.848 -3.010 -0.069 1.00 0.31 O ATOM 586 CB PHE A 39 0.885 -1.179 -0.499 1.00 0.30 C ATOM 587 CG PHE A 39 -0.620 -1.236 -0.510 1.00 0.26 C ATOM 588 CD1 PHE A 39 -1.263 -2.011 -1.490 1.00 1.42 C ATOM 589 CD2 PHE A 39 -1.369 -0.606 0.494 1.00 1.44 C ATOM 590 CE1 PHE A 39 -2.660 -2.143 -1.478 1.00 1.48 C ATOM 591 CE2 PHE A 39 -2.767 -0.738 0.505 1.00 1.39 C ATOM 592 CZ PHE A 39 -3.413 -1.471 -0.510 1.00 0.32 C ATOM 0 H PHE A 39 2.354 -2.444 1.702 1.00 0.27 H new ATOM 0 HA PHE A 39 0.889 -3.322 -0.680 1.00 0.28 H new ATOM 0 HB2 PHE A 39 1.218 -0.461 0.251 1.00 0.30 H new ATOM 0 HB3 PHE A 39 1.244 -0.822 -1.464 1.00 0.30 H new ATOM 0 HD1 PHE A 39 -0.681 -2.506 -2.254 1.00 1.42 H new ATOM 0 HD2 PHE A 39 -0.873 -0.022 1.255 1.00 1.44 H new ATOM 0 HE1 PHE A 39 -3.152 -2.762 -2.214 1.00 1.48 H new ATOM 0 HE2 PHE A 39 -3.347 -0.278 1.291 1.00 1.39 H new ATOM 0 HZ PHE A 39 -4.492 -1.514 -0.541 1.00 0.32 H new ATOM 602 N HIS A 40 3.060 -2.408 -2.070 1.00 0.30 N ATOM 603 CA HIS A 40 4.359 -2.165 -2.689 1.00 0.34 C ATOM 604 C HIS A 40 5.031 -0.981 -2.007 1.00 0.29 C ATOM 605 O HIS A 40 4.356 -0.006 -1.694 1.00 0.27 O ATOM 606 CB HIS A 40 4.149 -1.765 -4.148 1.00 0.55 C ATOM 607 CG HIS A 40 4.216 -2.793 -5.226 1.00 0.44 C ATOM 608 ND1 HIS A 40 3.298 -2.786 -6.270 1.00 0.46 N ATOM 609 CD2 HIS A 40 5.310 -3.532 -5.569 1.00 0.58 C ATOM 610 CE1 HIS A 40 3.855 -3.519 -7.243 1.00 0.70 C ATOM 611 NE2 HIS A 40 5.052 -3.990 -6.843 1.00 0.77 N ATOM 0 H HIS A 40 2.279 -2.352 -2.724 1.00 0.30 H new ATOM 0 HA HIS A 40 4.965 -3.067 -2.603 1.00 0.34 H new ATOM 0 HB2 HIS A 40 3.170 -1.290 -4.215 1.00 0.55 H new ATOM 0 HB3 HIS A 40 4.890 -1.001 -4.383 1.00 0.55 H new ATOM 0 HD2 HIS A 40 6.190 -3.718 -4.971 1.00 0.58 H new ATOM 0 HE1 HIS A 40 3.409 -3.705 -8.209 1.00 0.70 H new ATOM 0 HE2 HIS A 40 5.668 -4.589 -7.394 1.00 0.77 H new ATOM 619 N GLN A 41 6.362 -0.986 -1.890 1.00 0.32 N ATOM 620 CA GLN A 41 7.071 0.185 -1.396 1.00 0.33 C ATOM 621 C GLN A 41 6.900 1.342 -2.369 1.00 0.31 C ATOM 622 O GLN A 41 6.455 2.424 -2.004 1.00 0.29 O ATOM 623 CB GLN A 41 8.571 -0.099 -1.200 1.00 0.39 C ATOM 624 CG GLN A 41 9.202 1.050 -0.390 1.00 0.68 C ATOM 625 CD GLN A 41 10.557 1.503 -0.911 1.00 1.13 C ATOM 626 OE1 GLN A 41 11.565 1.295 -0.243 1.00 2.24 O ATOM 627 NE2 GLN A 41 10.586 2.173 -2.057 1.00 2.29 N ATOM 0 H GLN A 41 6.958 -1.779 -2.128 1.00 0.32 H new ATOM 0 HA GLN A 41 6.644 0.445 -0.427 1.00 0.33 H new ATOM 0 HB2 GLN A 41 8.709 -1.046 -0.679 1.00 0.39 H new ATOM 0 HB3 GLN A 41 9.065 -0.193 -2.167 1.00 0.39 H new ATOM 0 HG2 GLN A 41 8.520 1.900 -0.393 1.00 0.68 H new ATOM 0 HG3 GLN A 41 9.311 0.733 0.647 1.00 0.68 H new ATOM 0 HE21 GLN A 41 9.724 2.324 -2.582 1.00 2.29 H new ATOM 0 HE22 GLN A 41 11.470 2.537 -2.413 1.00 2.29 H new ATOM 636 N VAL A 42 7.267 1.113 -3.625 1.00 0.33 N ATOM 637 CA VAL A 42 7.222 2.160 -4.644 1.00 0.33 C ATOM 638 C VAL A 42 5.804 2.675 -4.857 1.00 0.31 C ATOM 639 O VAL A 42 5.611 3.768 -5.389 1.00 0.40 O ATOM 640 CB VAL A 42 7.857 1.628 -5.937 1.00 0.38 C ATOM 641 CG1 VAL A 42 6.861 1.060 -6.956 1.00 0.43 C ATOM 642 CG2 VAL A 42 8.720 2.707 -6.598 1.00 0.45 C ATOM 0 H VAL A 42 7.600 0.210 -3.964 1.00 0.33 H new ATOM 0 HA VAL A 42 7.799 3.020 -4.306 1.00 0.33 H new ATOM 0 HB VAL A 42 8.474 0.786 -5.623 1.00 0.38 H new ATOM 0 HG11 VAL A 42 7.401 0.709 -7.836 1.00 0.43 H new ATOM 0 HG12 VAL A 42 6.317 0.228 -6.508 1.00 0.43 H new ATOM 0 HG13 VAL A 42 6.157 1.839 -7.249 1.00 0.43 H new ATOM 0 HG21 VAL A 42 9.161 2.310 -7.513 1.00 0.45 H new ATOM 0 HG22 VAL A 42 8.101 3.571 -6.839 1.00 0.45 H new ATOM 0 HG23 VAL A 42 9.513 3.008 -5.914 1.00 0.45 H new ATOM 652 N CYS A 43 4.812 1.886 -4.449 1.00 0.29 N ATOM 653 CA CYS A 43 3.443 2.357 -4.485 1.00 0.30 C ATOM 654 C CYS A 43 3.141 3.195 -3.257 1.00 0.28 C ATOM 655 O CYS A 43 2.455 4.193 -3.396 1.00 0.31 O ATOM 656 CB CYS A 43 2.485 1.192 -4.441 1.00 0.30 C ATOM 657 SG CYS A 43 2.448 0.428 -6.096 1.00 0.32 S ATOM 0 H CYS A 43 4.933 0.936 -4.097 1.00 0.29 H new ATOM 0 HA CYS A 43 3.325 2.935 -5.401 1.00 0.30 H new ATOM 0 HB2 CYS A 43 2.803 0.466 -3.693 1.00 0.30 H new ATOM 0 HB3 CYS A 43 1.489 1.529 -4.155 1.00 0.30 H new ATOM 0 HG CYS A 43 2.657 -0.851 -5.989 1.00 0.32 H new ATOM 662 N VAL A 44 3.569 2.793 -2.057 1.00 0.26 N ATOM 663 CA VAL A 44 3.234 3.511 -0.839 1.00 0.26 C ATOM 664 C VAL A 44 3.671 4.963 -0.970 1.00 0.28 C ATOM 665 O VAL A 44 3.051 5.850 -0.395 1.00 0.27 O ATOM 666 CB VAL A 44 3.862 2.788 0.369 1.00 0.28 C ATOM 667 CG1 VAL A 44 5.157 3.412 0.890 1.00 0.31 C ATOM 668 CG2 VAL A 44 2.844 2.695 1.502 1.00 0.30 C ATOM 0 H VAL A 44 4.151 1.968 -1.910 1.00 0.26 H new ATOM 0 HA VAL A 44 2.156 3.522 -0.675 1.00 0.26 H new ATOM 0 HB VAL A 44 4.138 1.798 0.006 1.00 0.28 H new ATOM 0 HG11 VAL A 44 5.523 2.835 1.739 1.00 0.31 H new ATOM 0 HG12 VAL A 44 5.907 3.409 0.099 1.00 0.31 H new ATOM 0 HG13 VAL A 44 4.966 4.438 1.204 1.00 0.31 H new ATOM 0 HG21 VAL A 44 3.293 2.183 2.353 1.00 0.30 H new ATOM 0 HG22 VAL A 44 2.540 3.698 1.801 1.00 0.30 H new ATOM 0 HG23 VAL A 44 1.971 2.137 1.162 1.00 0.30 H new ATOM 678 N ASP A 45 4.731 5.178 -1.750 1.00 0.31 N ATOM 679 CA ASP A 45 5.288 6.494 -2.046 1.00 0.34 C ATOM 680 C ASP A 45 4.340 7.318 -2.921 1.00 0.36 C ATOM 681 O ASP A 45 3.676 8.225 -2.426 1.00 0.37 O ATOM 682 CB ASP A 45 6.653 6.304 -2.712 1.00 0.38 C ATOM 683 CG ASP A 45 7.193 7.628 -3.239 1.00 0.52 C ATOM 684 OD1 ASP A 45 7.297 8.560 -2.415 1.00 1.79 O ATOM 685 OD2 ASP A 45 7.470 7.678 -4.456 1.00 1.77 O ATOM 0 H ASP A 45 5.238 4.419 -2.205 1.00 0.31 H new ATOM 0 HA ASP A 45 5.414 7.056 -1.120 1.00 0.34 H new ATOM 0 HB2 ASP A 45 7.356 5.880 -1.995 1.00 0.38 H new ATOM 0 HB3 ASP A 45 6.566 5.591 -3.532 1.00 0.38 H new ATOM 690 N GLN A 46 4.223 7.005 -4.215 1.00 0.41 N ATOM 691 CA GLN A 46 3.367 7.760 -5.128 1.00 0.46 C ATOM 692 C GLN A 46 1.923 7.831 -4.613 1.00 0.42 C ATOM 693 O GLN A 46 1.192 8.788 -4.868 1.00 0.49 O ATOM 694 CB GLN A 46 3.441 7.139 -6.529 1.00 0.53 C ATOM 695 CG GLN A 46 2.977 5.678 -6.528 1.00 2.20 C ATOM 696 CD GLN A 46 3.188 5.019 -7.883 1.00 2.57 C ATOM 697 OE1 GLN A 46 2.391 5.182 -8.799 1.00 2.68 O ATOM 698 NE2 GLN A 46 4.267 4.263 -8.033 1.00 3.53 N ATOM 0 H GLN A 46 4.716 6.227 -4.654 1.00 0.41 H new ATOM 0 HA GLN A 46 3.727 8.787 -5.183 1.00 0.46 H new ATOM 0 HB2 GLN A 46 2.822 7.717 -7.216 1.00 0.53 H new ATOM 0 HB3 GLN A 46 4.465 7.195 -6.898 1.00 0.53 H new ATOM 0 HG2 GLN A 46 3.523 5.123 -5.765 1.00 2.20 H new ATOM 0 HG3 GLN A 46 1.921 5.632 -6.261 1.00 2.20 H new ATOM 0 HE21 GLN A 46 4.917 4.142 -7.256 1.00 3.53 H new ATOM 0 HE22 GLN A 46 4.447 3.803 -8.925 1.00 3.53 H new ATOM 707 N TRP A 47 1.506 6.812 -3.868 1.00 0.32 N ATOM 708 CA TRP A 47 0.223 6.786 -3.212 1.00 0.28 C ATOM 709 C TRP A 47 0.140 7.887 -2.177 1.00 0.31 C ATOM 710 O TRP A 47 -0.766 8.701 -2.249 1.00 0.37 O ATOM 711 CB TRP A 47 -0.042 5.431 -2.569 1.00 0.25 C ATOM 712 CG TRP A 47 -1.420 5.335 -2.014 1.00 0.25 C ATOM 713 CD1 TRP A 47 -1.752 5.070 -0.733 1.00 0.27 C ATOM 714 CD2 TRP A 47 -2.670 5.570 -2.723 1.00 0.27 C ATOM 715 NE1 TRP A 47 -3.126 5.089 -0.612 1.00 0.29 N ATOM 716 CE2 TRP A 47 -3.735 5.351 -1.814 1.00 0.28 C ATOM 717 CE3 TRP A 47 -3.017 5.920 -4.044 1.00 0.30 C ATOM 718 CZ2 TRP A 47 -5.074 5.418 -2.203 1.00 0.32 C ATOM 719 CZ3 TRP A 47 -4.363 6.070 -4.427 1.00 0.34 C ATOM 720 CH2 TRP A 47 -5.397 5.789 -3.517 1.00 0.35 C ATOM 0 H TRP A 47 2.065 5.974 -3.707 1.00 0.32 H new ATOM 0 HA TRP A 47 -0.545 6.953 -3.968 1.00 0.28 H new ATOM 0 HB2 TRP A 47 0.106 4.644 -3.308 1.00 0.25 H new ATOM 0 HB3 TRP A 47 0.682 5.260 -1.772 1.00 0.25 H new ATOM 0 HD1 TRP A 47 -1.055 4.875 0.068 1.00 0.27 H new ATOM 0 HE1 TRP A 47 -3.627 4.928 0.262 1.00 0.29 H new ATOM 0 HE3 TRP A 47 -2.237 6.076 -4.774 1.00 0.30 H new ATOM 0 HZ2 TRP A 47 -5.857 5.186 -1.496 1.00 0.32 H new ATOM 0 HZ3 TRP A 47 -4.603 6.403 -5.426 1.00 0.34 H new ATOM 0 HH2 TRP A 47 -6.429 5.858 -3.826 1.00 0.35 H new ATOM 731 N LEU A 48 1.079 7.942 -1.238 1.00 0.29 N ATOM 732 CA LEU A 48 1.178 9.005 -0.258 1.00 0.33 C ATOM 733 C LEU A 48 1.083 10.386 -0.914 1.00 0.42 C ATOM 734 O LEU A 48 0.421 11.267 -0.369 1.00 0.56 O ATOM 735 CB LEU A 48 2.472 8.812 0.545 1.00 0.28 C ATOM 736 CG LEU A 48 2.215 8.085 1.872 1.00 0.31 C ATOM 737 CD1 LEU A 48 3.545 7.820 2.577 1.00 0.32 C ATOM 738 CD2 LEU A 48 1.294 8.900 2.790 1.00 0.48 C ATOM 0 H LEU A 48 1.805 7.232 -1.139 1.00 0.29 H new ATOM 0 HA LEU A 48 0.334 8.955 0.430 1.00 0.33 H new ATOM 0 HB2 LEU A 48 3.187 8.243 -0.049 1.00 0.28 H new ATOM 0 HB3 LEU A 48 2.925 9.783 0.744 1.00 0.28 H new ATOM 0 HG LEU A 48 1.718 7.140 1.651 1.00 0.31 H new ATOM 0 HD11 LEU A 48 3.361 7.304 3.519 1.00 0.32 H new ATOM 0 HD12 LEU A 48 4.177 7.200 1.941 1.00 0.32 H new ATOM 0 HD13 LEU A 48 4.047 8.767 2.774 1.00 0.32 H new ATOM 0 HD21 LEU A 48 1.133 8.355 3.720 1.00 0.48 H new ATOM 0 HD22 LEU A 48 1.757 9.862 3.008 1.00 0.48 H new ATOM 0 HD23 LEU A 48 0.337 9.062 2.294 1.00 0.48 H new ATOM 750 N ILE A 49 1.706 10.580 -2.082 1.00 0.41 N ATOM 751 CA ILE A 49 1.589 11.814 -2.842 1.00 0.48 C ATOM 752 C ILE A 49 0.134 12.075 -3.266 1.00 0.46 C ATOM 753 O ILE A 49 -0.318 13.216 -3.213 1.00 0.63 O ATOM 754 CB ILE A 49 2.553 11.772 -4.039 1.00 0.54 C ATOM 755 CG1 ILE A 49 4.000 11.480 -3.630 1.00 0.67 C ATOM 756 CG2 ILE A 49 2.472 13.060 -4.861 1.00 0.64 C ATOM 757 CD1 ILE A 49 4.595 12.551 -2.732 1.00 0.90 C ATOM 0 H ILE A 49 2.304 9.880 -2.521 1.00 0.41 H new ATOM 0 HA ILE A 49 1.873 12.655 -2.209 1.00 0.48 H new ATOM 0 HB ILE A 49 2.228 10.939 -4.663 1.00 0.54 H new ATOM 0 HG12 ILE A 49 4.039 10.520 -3.115 1.00 0.67 H new ATOM 0 HG13 ILE A 49 4.612 11.385 -4.527 1.00 0.67 H new ATOM 0 HG21 ILE A 49 3.165 13.000 -5.700 1.00 0.64 H new ATOM 0 HG22 ILE A 49 1.457 13.188 -5.237 1.00 0.64 H new ATOM 0 HG23 ILE A 49 2.736 13.910 -4.232 1.00 0.64 H new ATOM 0 HD11 ILE A 49 5.621 12.284 -2.478 1.00 0.90 H new ATOM 0 HD12 ILE A 49 4.587 13.508 -3.253 1.00 0.90 H new ATOM 0 HD13 ILE A 49 4.004 12.630 -1.819 1.00 0.90 H new ATOM 769 N THR A 50 -0.605 11.056 -3.718 1.00 0.41 N ATOM 770 CA THR A 50 -1.960 11.243 -4.230 1.00 0.54 C ATOM 771 C THR A 50 -3.018 11.156 -3.113 1.00 0.52 C ATOM 772 O THR A 50 -3.719 12.132 -2.851 1.00 0.76 O ATOM 773 CB THR A 50 -2.173 10.422 -5.507 1.00 0.70 C ATOM 774 OG1 THR A 50 -3.079 11.065 -6.377 1.00 2.33 O ATOM 775 CG2 THR A 50 -2.731 9.060 -5.201 1.00 2.24 C ATOM 0 H THR A 50 -0.282 10.089 -3.738 1.00 0.41 H new ATOM 0 HA THR A 50 -2.105 12.267 -4.575 1.00 0.54 H new ATOM 0 HB THR A 50 -1.194 10.327 -5.977 1.00 0.70 H new ATOM 0 HG1 THR A 50 -3.197 10.523 -7.185 1.00 2.33 H new ATOM 0 HG21 THR A 50 -2.869 8.506 -6.130 1.00 2.24 H new ATOM 0 HG22 THR A 50 -2.038 8.520 -4.556 1.00 2.24 H new ATOM 0 HG23 THR A 50 -3.691 9.165 -4.695 1.00 2.24 H new ATOM 783 N ASN A 51 -3.144 10.026 -2.410 1.00 0.36 N ATOM 784 CA ASN A 51 -3.967 9.898 -1.222 1.00 0.33 C ATOM 785 C ASN A 51 -3.086 9.580 -0.021 1.00 0.51 C ATOM 786 O ASN A 51 -2.643 8.451 0.161 1.00 1.18 O ATOM 787 CB ASN A 51 -5.016 8.799 -1.415 1.00 0.84 C ATOM 788 CG ASN A 51 -6.339 9.380 -1.884 1.00 2.05 C ATOM 789 OD1 ASN A 51 -7.076 9.978 -1.101 1.00 3.02 O ATOM 790 ND2 ASN A 51 -6.662 9.223 -3.159 1.00 2.92 N ATOM 0 H ASN A 51 -2.664 9.162 -2.663 1.00 0.36 H new ATOM 0 HA ASN A 51 -4.485 10.841 -1.046 1.00 0.33 H new ATOM 0 HB2 ASN A 51 -4.656 8.073 -2.144 1.00 0.84 H new ATOM 0 HB3 ASN A 51 -5.163 8.264 -0.477 1.00 0.84 H new ATOM 0 HD21 ASN A 51 -7.540 9.602 -3.513 1.00 2.92 H new ATOM 0 HD22 ASN A 51 -6.033 8.723 -3.787 1.00 2.92 H new ATOM 797 N LYS A 52 -2.951 10.551 0.881 1.00 0.59 N ATOM 798 CA LYS A 52 -2.345 10.399 2.203 1.00 0.76 C ATOM 799 C LYS A 52 -3.195 9.564 3.175 1.00 0.68 C ATOM 800 O LYS A 52 -3.104 9.749 4.387 1.00 0.71 O ATOM 801 CB LYS A 52 -2.100 11.806 2.770 1.00 1.01 C ATOM 802 CG LYS A 52 -3.414 12.570 3.025 1.00 2.06 C ATOM 803 CD LYS A 52 -3.170 14.075 3.140 1.00 2.33 C ATOM 804 CE LYS A 52 -2.417 14.398 4.433 1.00 3.25 C ATOM 805 NZ LYS A 52 -1.870 15.772 4.412 1.00 3.92 N ATOM 0 H LYS A 52 -3.273 11.502 0.704 1.00 0.59 H new ATOM 0 HA LYS A 52 -1.411 9.848 2.091 1.00 0.76 H new ATOM 0 HB2 LYS A 52 -1.541 11.727 3.702 1.00 1.01 H new ATOM 0 HB3 LYS A 52 -1.481 12.373 2.074 1.00 1.01 H new ATOM 0 HG2 LYS A 52 -4.114 12.374 2.213 1.00 2.06 H new ATOM 0 HG3 LYS A 52 -3.878 12.204 3.941 1.00 2.06 H new ATOM 0 HD2 LYS A 52 -2.596 14.423 2.281 1.00 2.33 H new ATOM 0 HD3 LYS A 52 -4.122 14.606 3.124 1.00 2.33 H new ATOM 0 HE2 LYS A 52 -3.088 14.285 5.284 1.00 3.25 H new ATOM 0 HE3 LYS A 52 -1.605 13.684 4.571 1.00 3.25 H new ATOM 0 HZ1 LYS A 52 -1.366 15.959 5.302 1.00 3.92 H new ATOM 0 HZ2 LYS A 52 -1.211 15.871 3.614 1.00 3.92 H new ATOM 0 HZ3 LYS A 52 -2.648 16.454 4.305 1.00 3.92 H new ATOM 819 N LYS A 53 -4.042 8.660 2.682 1.00 0.60 N ATOM 820 CA LYS A 53 -4.983 7.897 3.480 1.00 0.51 C ATOM 821 C LYS A 53 -4.857 6.456 3.056 1.00 0.49 C ATOM 822 O LYS A 53 -4.367 6.144 1.967 1.00 0.59 O ATOM 823 CB LYS A 53 -6.424 8.375 3.263 1.00 0.55 C ATOM 824 CG LYS A 53 -6.595 9.851 3.648 1.00 0.63 C ATOM 825 CD LYS A 53 -7.889 10.464 3.118 1.00 1.00 C ATOM 826 CE LYS A 53 -7.852 10.345 1.592 1.00 2.44 C ATOM 827 NZ LYS A 53 -8.403 11.518 0.892 1.00 3.30 N ATOM 0 H LYS A 53 -4.088 8.437 1.688 1.00 0.60 H new ATOM 0 HA LYS A 53 -4.757 8.026 4.539 1.00 0.51 H new ATOM 0 HB2 LYS A 53 -6.700 8.237 2.218 1.00 0.55 H new ATOM 0 HB3 LYS A 53 -7.104 7.763 3.856 1.00 0.55 H new ATOM 0 HG2 LYS A 53 -6.576 9.941 4.734 1.00 0.63 H new ATOM 0 HG3 LYS A 53 -5.748 10.420 3.266 1.00 0.63 H new ATOM 0 HD2 LYS A 53 -8.756 9.943 3.524 1.00 1.00 H new ATOM 0 HD3 LYS A 53 -7.973 11.508 3.421 1.00 1.00 H new ATOM 0 HE2 LYS A 53 -6.821 10.194 1.273 1.00 2.44 H new ATOM 0 HE3 LYS A 53 -8.411 9.459 1.292 1.00 2.44 H new ATOM 0 HZ1 LYS A 53 -8.165 11.463 -0.119 1.00 3.30 H new ATOM 0 HZ2 LYS A 53 -9.437 11.535 1.004 1.00 3.30 H new ATOM 0 HZ3 LYS A 53 -7.997 12.386 1.296 1.00 3.30 H new ATOM 841 N CYS A 54 -5.328 5.574 3.920 1.00 0.39 N ATOM 842 CA CYS A 54 -5.265 4.169 3.615 1.00 0.33 C ATOM 843 C CYS A 54 -6.237 3.923 2.457 1.00 0.30 C ATOM 844 O CYS A 54 -7.380 4.369 2.526 1.00 0.34 O ATOM 845 CB CYS A 54 -5.702 3.438 4.872 1.00 0.38 C ATOM 846 SG CYS A 54 -5.435 1.658 4.679 1.00 0.61 S ATOM 0 H CYS A 54 -5.749 5.806 4.820 1.00 0.39 H new ATOM 0 HA CYS A 54 -4.272 3.826 3.323 1.00 0.33 H new ATOM 0 HB2 CYS A 54 -5.141 3.807 5.731 1.00 0.38 H new ATOM 0 HB3 CYS A 54 -6.755 3.637 5.070 1.00 0.38 H new ATOM 0 HG CYS A 54 -5.649 1.061 5.814 1.00 0.61 H new ATOM 851 N PRO A 55 -5.842 3.205 1.400 1.00 0.30 N ATOM 852 CA PRO A 55 -6.737 2.892 0.303 1.00 0.34 C ATOM 853 C PRO A 55 -7.790 1.872 0.747 1.00 0.41 C ATOM 854 O PRO A 55 -8.857 1.787 0.146 1.00 0.55 O ATOM 855 CB PRO A 55 -5.818 2.319 -0.774 1.00 0.35 C ATOM 856 CG PRO A 55 -4.765 1.594 0.036 1.00 0.49 C ATOM 857 CD PRO A 55 -4.574 2.521 1.232 1.00 0.31 C ATOM 0 HA PRO A 55 -7.295 3.758 -0.055 1.00 0.34 H new ATOM 0 HB2 PRO A 55 -6.351 1.643 -1.443 1.00 0.35 H new ATOM 0 HB3 PRO A 55 -5.383 3.103 -1.394 1.00 0.35 H new ATOM 0 HG2 PRO A 55 -5.099 0.602 0.340 1.00 0.49 H new ATOM 0 HG3 PRO A 55 -3.841 1.461 -0.526 1.00 0.49 H new ATOM 0 HD2 PRO A 55 -4.311 1.957 2.127 1.00 0.31 H new ATOM 0 HD3 PRO A 55 -3.766 3.231 1.053 1.00 0.31 H new ATOM 865 N ILE A 56 -7.488 1.081 1.784 1.00 0.38 N ATOM 866 CA ILE A 56 -8.387 0.068 2.308 1.00 0.43 C ATOM 867 C ILE A 56 -9.273 0.725 3.360 1.00 0.49 C ATOM 868 O ILE A 56 -10.457 0.944 3.124 1.00 0.61 O ATOM 869 CB ILE A 56 -7.591 -1.133 2.835 1.00 0.43 C ATOM 870 CG1 ILE A 56 -6.963 -1.838 1.621 1.00 0.49 C ATOM 871 CG2 ILE A 56 -8.495 -2.126 3.580 1.00 0.47 C ATOM 872 CD1 ILE A 56 -5.717 -2.604 2.034 1.00 0.85 C ATOM 0 H ILE A 56 -6.600 1.134 2.283 1.00 0.38 H new ATOM 0 HA ILE A 56 -9.033 -0.333 1.527 1.00 0.43 H new ATOM 0 HB ILE A 56 -6.834 -0.784 3.537 1.00 0.43 H new ATOM 0 HG12 ILE A 56 -7.686 -2.522 1.176 1.00 0.49 H new ATOM 0 HG13 ILE A 56 -6.708 -1.103 0.858 1.00 0.49 H new ATOM 0 HG21 ILE A 56 -7.897 -2.964 3.939 1.00 0.47 H new ATOM 0 HG22 ILE A 56 -8.964 -1.626 4.427 1.00 0.47 H new ATOM 0 HG23 ILE A 56 -9.266 -2.494 2.903 1.00 0.47 H new ATOM 0 HD11 ILE A 56 -5.287 -3.096 1.162 1.00 0.85 H new ATOM 0 HD12 ILE A 56 -4.988 -1.912 2.457 1.00 0.85 H new ATOM 0 HD13 ILE A 56 -5.981 -3.354 2.780 1.00 0.85 H new ATOM 884 N CYS A 57 -8.699 1.053 4.522 1.00 0.47 N ATOM 885 CA CYS A 57 -9.468 1.537 5.655 1.00 0.54 C ATOM 886 C CYS A 57 -9.923 2.997 5.465 1.00 0.43 C ATOM 887 O CYS A 57 -10.779 3.455 6.214 1.00 0.45 O ATOM 888 CB CYS A 57 -8.689 1.286 6.963 1.00 0.65 C ATOM 889 SG CYS A 57 -6.967 1.891 6.998 1.00 0.60 S ATOM 0 H CYS A 57 -7.696 0.989 4.695 1.00 0.47 H new ATOM 0 HA CYS A 57 -10.396 0.970 5.725 1.00 0.54 H new ATOM 0 HB2 CYS A 57 -9.234 1.754 7.783 1.00 0.65 H new ATOM 0 HB3 CYS A 57 -8.680 0.213 7.157 1.00 0.65 H new ATOM 0 HG CYS A 57 -6.484 1.897 5.791 1.00 0.60 H new ATOM 894 N ARG A 58 -9.434 3.716 4.442 1.00 0.41 N ATOM 895 CA ARG A 58 -9.958 5.026 4.028 1.00 0.41 C ATOM 896 C ARG A 58 -9.790 6.110 5.089 1.00 0.43 C ATOM 897 O ARG A 58 -10.558 7.068 5.116 1.00 0.55 O ATOM 898 CB ARG A 58 -11.418 4.874 3.537 1.00 0.49 C ATOM 899 CG ARG A 58 -11.528 4.993 2.017 1.00 0.78 C ATOM 900 CD ARG A 58 -10.589 3.994 1.337 1.00 3.20 C ATOM 901 NE ARG A 58 -11.089 3.573 0.020 1.00 4.24 N ATOM 902 CZ ARG A 58 -11.202 4.331 -1.075 1.00 4.48 C ATOM 903 NH1 ARG A 58 -10.751 5.584 -1.070 1.00 4.25 N ATOM 904 NH2 ARG A 58 -11.773 3.835 -2.173 1.00 5.43 N ATOM 0 H ARG A 58 -8.651 3.398 3.871 1.00 0.41 H new ATOM 0 HA ARG A 58 -9.354 5.379 3.192 1.00 0.41 H new ATOM 0 HB2 ARG A 58 -11.808 3.907 3.854 1.00 0.49 H new ATOM 0 HB3 ARG A 58 -12.039 5.637 4.006 1.00 0.49 H new ATOM 0 HG2 ARG A 58 -12.556 4.808 1.704 1.00 0.78 H new ATOM 0 HG3 ARG A 58 -11.278 6.007 1.706 1.00 0.78 H new ATOM 0 HD2 ARG A 58 -9.603 4.444 1.223 1.00 3.20 H new ATOM 0 HD3 ARG A 58 -10.468 3.119 1.975 1.00 3.20 H new ATOM 0 HE ARG A 58 -11.380 2.599 -0.067 1.00 4.24 H new ATOM 0 HH11 ARG A 58 -10.318 5.967 -0.229 1.00 4.25 H new ATOM 0 HH12 ARG A 58 -10.838 6.161 -1.907 1.00 4.25 H new ATOM 0 HH21 ARG A 58 -12.124 2.877 -2.177 1.00 5.43 H new ATOM 0 HH22 ARG A 58 -11.859 4.413 -3.009 1.00 5.43 H new ATOM 918 N VAL A 59 -8.720 6.042 5.879 1.00 0.39 N ATOM 919 CA VAL A 59 -8.426 7.077 6.861 1.00 0.42 C ATOM 920 C VAL A 59 -6.997 7.536 6.740 1.00 0.39 C ATOM 921 O VAL A 59 -6.124 6.768 6.351 1.00 0.35 O ATOM 922 CB VAL A 59 -8.670 6.590 8.286 1.00 0.45 C ATOM 923 CG1 VAL A 59 -9.946 5.774 8.352 1.00 0.49 C ATOM 924 CG2 VAL A 59 -7.521 5.773 8.876 1.00 0.43 C ATOM 0 H VAL A 59 -8.043 5.279 5.856 1.00 0.39 H new ATOM 0 HA VAL A 59 -9.100 7.909 6.655 1.00 0.42 H new ATOM 0 HB VAL A 59 -8.754 7.493 8.891 1.00 0.45 H new ATOM 0 HG11 VAL A 59 -10.107 5.433 9.375 1.00 0.49 H new ATOM 0 HG12 VAL A 59 -10.788 6.390 8.038 1.00 0.49 H new ATOM 0 HG13 VAL A 59 -9.861 4.911 7.691 1.00 0.49 H new ATOM 0 HG21 VAL A 59 -7.776 5.466 9.890 1.00 0.43 H new ATOM 0 HG22 VAL A 59 -7.350 4.889 8.262 1.00 0.43 H new ATOM 0 HG23 VAL A 59 -6.616 6.380 8.897 1.00 0.43 H new ATOM 934 N ASP A 60 -6.723 8.766 7.132 1.00 0.43 N ATOM 935 CA ASP A 60 -5.375 9.254 7.156 1.00 0.40 C ATOM 936 C ASP A 60 -4.666 8.479 8.244 1.00 0.35 C ATOM 937 O ASP A 60 -5.110 8.475 9.389 1.00 0.41 O ATOM 938 CB ASP A 60 -5.318 10.750 7.483 1.00 0.49 C ATOM 939 CG ASP A 60 -6.255 11.615 6.638 1.00 0.67 C ATOM 940 OD1 ASP A 60 -7.485 11.454 6.810 1.00 1.35 O ATOM 941 OD2 ASP A 60 -5.739 12.396 5.805 1.00 1.99 O ATOM 0 H ASP A 60 -7.425 9.440 7.437 1.00 0.43 H new ATOM 0 HA ASP A 60 -4.912 9.122 6.178 1.00 0.40 H new ATOM 0 HB2 ASP A 60 -5.564 10.890 8.536 1.00 0.49 H new ATOM 0 HB3 ASP A 60 -4.295 11.101 7.346 1.00 0.49 H new ATOM 946 N ILE A 61 -3.579 7.809 7.878 1.00 0.37 N ATOM 947 CA ILE A 61 -2.813 6.990 8.784 1.00 0.45 C ATOM 948 C ILE A 61 -2.498 7.741 10.075 1.00 0.49 C ATOM 949 O ILE A 61 -2.567 7.171 11.160 1.00 0.64 O ATOM 950 CB ILE A 61 -1.560 6.500 8.058 1.00 0.55 C ATOM 951 CG1 ILE A 61 -1.959 5.768 6.762 1.00 0.64 C ATOM 952 CG2 ILE A 61 -0.802 5.559 8.982 1.00 0.67 C ATOM 953 CD1 ILE A 61 -1.635 6.613 5.532 1.00 0.70 C ATOM 0 H ILE A 61 -3.207 7.826 6.928 1.00 0.37 H new ATOM 0 HA ILE A 61 -3.395 6.120 9.087 1.00 0.45 H new ATOM 0 HB ILE A 61 -0.925 7.346 7.794 1.00 0.55 H new ATOM 0 HG12 ILE A 61 -1.433 4.815 6.702 1.00 0.64 H new ATOM 0 HG13 ILE A 61 -3.025 5.542 6.782 1.00 0.64 H new ATOM 0 HG21 ILE A 61 0.096 5.200 8.479 1.00 0.67 H new ATOM 0 HG22 ILE A 61 -0.520 6.090 9.891 1.00 0.67 H new ATOM 0 HG23 ILE A 61 -1.437 4.711 9.239 1.00 0.67 H new ATOM 0 HD11 ILE A 61 -1.927 6.072 4.632 1.00 0.70 H new ATOM 0 HD12 ILE A 61 -2.182 7.555 5.583 1.00 0.70 H new ATOM 0 HD13 ILE A 61 -0.565 6.816 5.502 1.00 0.70 H new