USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 385 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 51 ASN : amide:sc= -1.96 K(o=-1.6,f=-5.3!) USER MOD Set 1.2: A 53 LYS NZ :NH3+ -155:sc= 0.344 (180deg=0) USER MOD Set 2.1: A 35 CYS SG : rot -170:sc= -6.11! USER MOD Set 2.2: A 37 HIS : no HE2:sc= -0.351 K(o=-9.6,f=-11) USER MOD Set 2.3: A 54 CYS SG : rot -142:sc= 0.601 USER MOD Set 2.4: A 57 CYS SG : rot -169:sc= -3.77! USER MOD Set 3.1: A 17 CYS SG : rot -171:sc= 1.27! USER MOD Set 3.2: A 20 CYS SG : rot -42:sc= -2.14! USER MOD Set 3.3: A 40 HIS : no HD1:sc= 1.15 K(o=-0.11,f=-8.8!) USER MOD Set 3.4: A 43 CYS SG : rot 128:sc= -0.387 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 -74:sc= 0.403 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= 0.24 X(o=0.24,f=0) USER MOD Single : A 46 GLN : amide:sc= 0.718 K(o=0.72,f=-0.16) USER MOD Single : A 50 THR OG1 : rot 94:sc= 0.767 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 200 N GLU A 15 -9.760 5.361 -3.125 1.00 1.06 N ATOM 201 CA GLU A 15 -8.595 4.528 -3.403 1.00 0.95 C ATOM 202 C GLU A 15 -7.302 5.347 -3.351 1.00 0.82 C ATOM 203 O GLU A 15 -6.770 5.767 -4.375 1.00 0.78 O ATOM 204 CB GLU A 15 -8.777 3.751 -4.715 1.00 1.00 C ATOM 205 CG GLU A 15 -9.271 4.590 -5.900 1.00 1.82 C ATOM 206 CD GLU A 15 -9.007 3.846 -7.214 1.00 2.28 C ATOM 207 OE1 GLU A 15 -8.129 4.299 -7.983 1.00 3.29 O ATOM 208 OE2 GLU A 15 -9.657 2.793 -7.410 1.00 2.51 O ATOM 0 HA GLU A 15 -8.504 3.779 -2.616 1.00 0.95 H new ATOM 0 HB2 GLU A 15 -7.825 3.294 -4.984 1.00 1.00 H new ATOM 0 HB3 GLU A 15 -9.484 2.939 -4.544 1.00 1.00 H new ATOM 0 HG2 GLU A 15 -10.337 4.792 -5.794 1.00 1.82 H new ATOM 0 HG3 GLU A 15 -8.764 5.555 -5.910 1.00 1.82 H new ATOM 215 N LYS A 16 -6.742 5.542 -2.149 1.00 0.87 N ATOM 216 CA LYS A 16 -5.478 6.263 -1.986 1.00 0.80 C ATOM 217 C LYS A 16 -4.432 5.426 -1.253 1.00 0.76 C ATOM 218 O LYS A 16 -4.709 4.807 -0.228 1.00 0.94 O ATOM 219 CB LYS A 16 -5.676 7.645 -1.335 1.00 1.04 C ATOM 220 CG LYS A 16 -6.687 7.640 -0.192 1.00 1.37 C ATOM 221 CD LYS A 16 -6.661 8.946 0.618 1.00 1.24 C ATOM 222 CE LYS A 16 -6.843 10.168 -0.294 1.00 1.39 C ATOM 223 NZ LYS A 16 -7.363 11.353 0.424 1.00 1.98 N ATOM 0 H LYS A 16 -7.148 5.208 -1.275 1.00 0.87 H new ATOM 0 HA LYS A 16 -5.089 6.445 -2.988 1.00 0.80 H new ATOM 0 HB2 LYS A 16 -4.717 8.002 -0.960 1.00 1.04 H new ATOM 0 HB3 LYS A 16 -6.004 8.353 -2.096 1.00 1.04 H new ATOM 0 HG2 LYS A 16 -7.688 7.486 -0.596 1.00 1.37 H new ATOM 0 HG3 LYS A 16 -6.478 6.800 0.471 1.00 1.37 H new ATOM 0 HD2 LYS A 16 -7.452 8.928 1.368 1.00 1.24 H new ATOM 0 HD3 LYS A 16 -5.715 9.026 1.154 1.00 1.24 H new ATOM 0 HE2 LYS A 16 -5.886 10.418 -0.752 1.00 1.39 H new ATOM 0 HE3 LYS A 16 -7.526 9.912 -1.104 1.00 1.39 H new ATOM 0 HZ1 LYS A 16 -7.465 12.145 -0.242 1.00 1.98 H new ATOM 0 HZ2 LYS A 16 -8.290 11.128 0.839 1.00 1.98 H new ATOM 0 HZ3 LYS A 16 -6.700 11.619 1.180 1.00 1.98 H new ATOM 237 N CYS A 17 -3.216 5.454 -1.800 1.00 0.62 N ATOM 238 CA CYS A 17 -1.979 4.915 -1.265 1.00 0.61 C ATOM 239 C CYS A 17 -1.712 5.598 0.076 1.00 0.62 C ATOM 240 O CYS A 17 -1.561 6.817 0.124 1.00 0.75 O ATOM 241 CB CYS A 17 -0.893 5.335 -2.269 1.00 0.56 C ATOM 242 SG CYS A 17 0.780 4.726 -1.892 1.00 0.61 S ATOM 0 H CYS A 17 -3.066 5.894 -2.708 1.00 0.62 H new ATOM 0 HA CYS A 17 -2.008 3.835 -1.122 1.00 0.61 H new ATOM 0 HB2 CYS A 17 -1.178 4.980 -3.259 1.00 0.56 H new ATOM 0 HB3 CYS A 17 -0.865 6.424 -2.317 1.00 0.56 H new ATOM 0 HG CYS A 17 1.638 5.296 -2.684 1.00 0.61 H new ATOM 247 N THR A 18 -1.598 4.832 1.162 1.00 0.55 N ATOM 248 CA THR A 18 -1.295 5.422 2.461 1.00 0.60 C ATOM 249 C THR A 18 0.172 5.865 2.547 1.00 0.56 C ATOM 250 O THR A 18 0.527 6.664 3.403 1.00 0.63 O ATOM 251 CB THR A 18 -1.696 4.457 3.584 1.00 0.64 C ATOM 252 OG1 THR A 18 -2.020 5.174 4.754 1.00 0.75 O ATOM 253 CG2 THR A 18 -0.586 3.460 3.898 1.00 0.64 C ATOM 0 H THR A 18 -1.709 3.818 1.167 1.00 0.55 H new ATOM 0 HA THR A 18 -1.887 6.329 2.586 1.00 0.60 H new ATOM 0 HB THR A 18 -2.567 3.902 3.236 1.00 0.64 H new ATOM 0 HG1 THR A 18 -2.275 4.546 5.462 1.00 0.75 H new ATOM 0 HG21 THR A 18 -0.910 2.795 4.698 1.00 0.64 H new ATOM 0 HG22 THR A 18 -0.361 2.873 3.007 1.00 0.64 H new ATOM 0 HG23 THR A 18 0.308 3.998 4.213 1.00 0.64 H new ATOM 261 N ILE A 19 1.055 5.331 1.696 1.00 0.51 N ATOM 262 CA ILE A 19 2.478 5.585 1.806 1.00 0.49 C ATOM 263 C ILE A 19 2.806 6.950 1.197 1.00 0.51 C ATOM 264 O ILE A 19 3.418 7.782 1.858 1.00 0.57 O ATOM 265 CB ILE A 19 3.233 4.426 1.151 1.00 0.44 C ATOM 266 CG1 ILE A 19 3.102 3.167 2.023 1.00 0.47 C ATOM 267 CG2 ILE A 19 4.709 4.785 0.993 1.00 0.43 C ATOM 268 CD1 ILE A 19 3.253 1.908 1.175 1.00 0.44 C ATOM 0 H ILE A 19 0.798 4.718 0.922 1.00 0.51 H new ATOM 0 HA ILE A 19 2.795 5.632 2.848 1.00 0.49 H new ATOM 0 HB ILE A 19 2.805 4.235 0.167 1.00 0.44 H new ATOM 0 HG12 ILE A 19 3.862 3.179 2.805 1.00 0.47 H new ATOM 0 HG13 ILE A 19 2.132 3.162 2.521 1.00 0.47 H new ATOM 0 HG21 ILE A 19 5.238 3.954 0.526 1.00 0.43 H new ATOM 0 HG22 ILE A 19 4.803 5.672 0.367 1.00 0.43 H new ATOM 0 HG23 ILE A 19 5.142 4.985 1.973 1.00 0.43 H new ATOM 0 HD11 ILE A 19 3.157 1.028 1.811 1.00 0.44 H new ATOM 0 HD12 ILE A 19 2.477 1.889 0.410 1.00 0.44 H new ATOM 0 HD13 ILE A 19 4.233 1.906 0.698 1.00 0.44 H new ATOM 280 N CYS A 20 2.416 7.185 -0.062 1.00 0.49 N ATOM 281 CA CYS A 20 2.629 8.481 -0.702 1.00 0.53 C ATOM 282 C CYS A 20 1.436 9.413 -0.459 1.00 0.59 C ATOM 283 O CYS A 20 1.447 10.544 -0.938 1.00 0.65 O ATOM 284 CB CYS A 20 2.865 8.292 -2.207 1.00 0.70 C ATOM 285 SG CYS A 20 1.488 7.425 -2.999 1.00 1.44 S ATOM 0 H CYS A 20 1.953 6.494 -0.653 1.00 0.49 H new ATOM 0 HA CYS A 20 3.513 8.943 -0.262 1.00 0.53 H new ATOM 0 HB2 CYS A 20 3.001 9.265 -2.679 1.00 0.70 H new ATOM 0 HB3 CYS A 20 3.786 7.730 -2.363 1.00 0.70 H new ATOM 0 HG CYS A 20 1.096 6.447 -2.238 1.00 1.44 H new ATOM 290 N LEU A 21 0.419 8.957 0.284 1.00 0.62 N ATOM 291 CA LEU A 21 -0.758 9.730 0.666 1.00 0.66 C ATOM 292 C LEU A 21 -1.373 10.445 -0.537 1.00 0.69 C ATOM 293 O LEU A 21 -1.691 11.630 -0.481 1.00 0.88 O ATOM 294 CB LEU A 21 -0.407 10.661 1.838 1.00 0.73 C ATOM 295 CG LEU A 21 -0.004 9.864 3.089 1.00 0.76 C ATOM 296 CD1 LEU A 21 0.643 10.790 4.116 1.00 0.87 C ATOM 297 CD2 LEU A 21 -1.217 9.191 3.744 1.00 0.78 C ATOM 0 H LEU A 21 0.398 8.004 0.646 1.00 0.62 H new ATOM 0 HA LEU A 21 -1.540 9.058 1.020 1.00 0.66 H new ATOM 0 HB2 LEU A 21 0.410 11.322 1.547 1.00 0.73 H new ATOM 0 HB3 LEU A 21 -1.263 11.295 2.069 1.00 0.73 H new ATOM 0 HG LEU A 21 0.700 9.096 2.769 1.00 0.76 H new ATOM 0 HD11 LEU A 21 0.924 10.215 4.998 1.00 0.87 H new ATOM 0 HD12 LEU A 21 1.532 11.249 3.683 1.00 0.87 H new ATOM 0 HD13 LEU A 21 -0.065 11.568 4.401 1.00 0.87 H new ATOM 0 HD21 LEU A 21 -0.894 8.637 4.625 1.00 0.78 H new ATOM 0 HD22 LEU A 21 -1.940 9.952 4.039 1.00 0.78 H new ATOM 0 HD23 LEU A 21 -1.680 8.506 3.034 1.00 0.78 H new ATOM 309 N SER A 22 -1.606 9.690 -1.612 1.00 0.67 N ATOM 310 CA SER A 22 -2.204 10.190 -2.841 1.00 0.72 C ATOM 311 C SER A 22 -3.236 9.184 -3.323 1.00 0.69 C ATOM 312 O SER A 22 -3.106 7.990 -3.063 1.00 0.69 O ATOM 313 CB SER A 22 -1.123 10.394 -3.906 1.00 0.83 C ATOM 314 OG SER A 22 -1.691 10.844 -5.123 1.00 2.22 O ATOM 0 H SER A 22 -1.378 8.696 -1.649 1.00 0.67 H new ATOM 0 HA SER A 22 -2.686 11.150 -2.656 1.00 0.72 H new ATOM 0 HB2 SER A 22 -0.390 11.119 -3.552 1.00 0.83 H new ATOM 0 HB3 SER A 22 -0.590 9.458 -4.073 1.00 0.83 H new ATOM 0 HG SER A 22 -2.148 10.099 -5.566 1.00 2.22 H new ATOM 320 N ILE A 23 -4.243 9.662 -4.054 1.00 0.71 N ATOM 321 CA ILE A 23 -5.155 8.818 -4.793 1.00 0.70 C ATOM 322 C ILE A 23 -4.358 8.094 -5.881 1.00 0.65 C ATOM 323 O ILE A 23 -3.283 8.552 -6.281 1.00 0.65 O ATOM 324 CB ILE A 23 -6.278 9.713 -5.353 1.00 0.79 C ATOM 325 CG1 ILE A 23 -7.199 10.151 -4.204 1.00 0.91 C ATOM 326 CG2 ILE A 23 -7.093 9.073 -6.475 1.00 0.83 C ATOM 327 CD1 ILE A 23 -8.137 9.024 -3.773 1.00 1.88 C ATOM 0 H ILE A 23 -4.443 10.658 -4.145 1.00 0.71 H new ATOM 0 HA ILE A 23 -5.622 8.054 -4.171 1.00 0.70 H new ATOM 0 HB ILE A 23 -5.790 10.575 -5.807 1.00 0.79 H new ATOM 0 HG12 ILE A 23 -6.595 10.468 -3.354 1.00 0.91 H new ATOM 0 HG13 ILE A 23 -7.786 11.014 -4.517 1.00 0.91 H new ATOM 0 HG21 ILE A 23 -7.861 9.770 -6.810 1.00 0.83 H new ATOM 0 HG22 ILE A 23 -6.435 8.829 -7.309 1.00 0.83 H new ATOM 0 HG23 ILE A 23 -7.566 8.162 -6.107 1.00 0.83 H new ATOM 0 HD11 ILE A 23 -8.773 9.371 -2.959 1.00 1.88 H new ATOM 0 HD12 ILE A 23 -8.759 8.725 -4.617 1.00 1.88 H new ATOM 0 HD13 ILE A 23 -7.549 8.170 -3.436 1.00 1.88 H new ATOM 339 N LEU A 24 -4.892 6.948 -6.293 1.00 0.64 N ATOM 340 CA LEU A 24 -4.394 6.046 -7.312 1.00 0.62 C ATOM 341 C LEU A 24 -5.186 6.305 -8.598 1.00 0.66 C ATOM 342 O LEU A 24 -5.638 7.422 -8.831 1.00 0.75 O ATOM 343 CB LEU A 24 -4.620 4.625 -6.770 1.00 0.61 C ATOM 344 CG LEU A 24 -3.882 4.390 -5.447 1.00 0.59 C ATOM 345 CD1 LEU A 24 -4.412 3.122 -4.793 1.00 0.64 C ATOM 346 CD2 LEU A 24 -2.383 4.293 -5.721 1.00 0.55 C ATOM 0 H LEU A 24 -5.760 6.602 -5.883 1.00 0.64 H new ATOM 0 HA LEU A 24 -3.337 6.185 -7.539 1.00 0.62 H new ATOM 0 HB2 LEU A 24 -5.687 4.458 -6.624 1.00 0.61 H new ATOM 0 HB3 LEU A 24 -4.282 3.898 -7.508 1.00 0.61 H new ATOM 0 HG LEU A 24 -4.052 5.221 -4.762 1.00 0.59 H new ATOM 0 HD11 LEU A 24 -3.889 2.952 -3.852 1.00 0.64 H new ATOM 0 HD12 LEU A 24 -5.479 3.231 -4.601 1.00 0.64 H new ATOM 0 HD13 LEU A 24 -4.248 2.274 -5.458 1.00 0.64 H new ATOM 0 HD21 LEU A 24 -1.852 4.126 -4.784 1.00 0.55 H new ATOM 0 HD22 LEU A 24 -2.190 3.463 -6.400 1.00 0.55 H new ATOM 0 HD23 LEU A 24 -2.035 5.221 -6.175 1.00 0.55 H new ATOM 358 N GLU A 25 -5.364 5.292 -9.439 1.00 0.67 N ATOM 359 CA GLU A 25 -6.332 5.282 -10.516 1.00 0.72 C ATOM 360 C GLU A 25 -6.606 3.829 -10.920 1.00 0.77 C ATOM 361 O GLU A 25 -5.919 2.905 -10.470 1.00 0.84 O ATOM 362 CB GLU A 25 -5.810 6.107 -11.700 1.00 0.72 C ATOM 363 CG GLU A 25 -4.529 5.532 -12.314 1.00 0.75 C ATOM 364 CD GLU A 25 -3.970 6.433 -13.421 1.00 0.90 C ATOM 365 OE1 GLU A 25 -3.627 7.596 -13.110 1.00 2.32 O ATOM 366 OE2 GLU A 25 -3.888 5.956 -14.576 1.00 1.74 O ATOM 0 H GLU A 25 -4.819 4.432 -9.383 1.00 0.67 H new ATOM 0 HA GLU A 25 -7.267 5.736 -10.188 1.00 0.72 H new ATOM 0 HB2 GLU A 25 -6.582 6.159 -12.468 1.00 0.72 H new ATOM 0 HB3 GLU A 25 -5.621 7.128 -11.369 1.00 0.72 H new ATOM 0 HG2 GLU A 25 -3.778 5.406 -11.534 1.00 0.75 H new ATOM 0 HG3 GLU A 25 -4.734 4.542 -12.721 1.00 0.75 H new ATOM 373 N GLU A 26 -7.589 3.615 -11.795 1.00 0.82 N ATOM 374 CA GLU A 26 -7.928 2.277 -12.249 1.00 0.87 C ATOM 375 C GLU A 26 -6.787 1.707 -13.097 1.00 0.89 C ATOM 376 O GLU A 26 -6.385 2.312 -14.087 1.00 1.13 O ATOM 377 CB GLU A 26 -9.229 2.307 -13.065 1.00 1.06 C ATOM 378 CG GLU A 26 -9.779 0.887 -13.282 1.00 1.06 C ATOM 379 CD GLU A 26 -10.444 0.715 -14.650 1.00 2.12 C ATOM 380 OE1 GLU A 26 -11.429 1.442 -14.913 1.00 2.78 O ATOM 381 OE2 GLU A 26 -9.970 -0.159 -15.411 1.00 3.38 O ATOM 0 H GLU A 26 -8.162 4.355 -12.201 1.00 0.82 H new ATOM 0 HA GLU A 26 -8.076 1.637 -11.379 1.00 0.87 H new ATOM 0 HB2 GLU A 26 -9.973 2.913 -12.548 1.00 1.06 H new ATOM 0 HB3 GLU A 26 -9.046 2.781 -14.029 1.00 1.06 H new ATOM 0 HG2 GLU A 26 -8.966 0.168 -13.185 1.00 1.06 H new ATOM 0 HG3 GLU A 26 -10.502 0.658 -12.499 1.00 1.06 H new ATOM 388 N GLY A 27 -6.298 0.515 -12.745 1.00 0.98 N ATOM 389 CA GLY A 27 -5.362 -0.211 -13.592 1.00 1.16 C ATOM 390 C GLY A 27 -3.937 0.316 -13.468 1.00 1.02 C ATOM 391 O GLY A 27 -3.170 0.227 -14.423 1.00 1.19 O ATOM 0 H GLY A 27 -6.538 0.036 -11.877 1.00 0.98 H new ATOM 0 HA2 GLY A 27 -5.380 -1.268 -13.326 1.00 1.16 H new ATOM 0 HA3 GLY A 27 -5.684 -0.138 -14.631 1.00 1.16 H new ATOM 395 N GLU A 28 -3.571 0.837 -12.295 1.00 0.90 N ATOM 396 CA GLU A 28 -2.248 1.398 -12.068 1.00 0.78 C ATOM 397 C GLU A 28 -1.339 0.374 -11.377 1.00 0.67 C ATOM 398 O GLU A 28 -1.739 -0.769 -11.147 1.00 0.81 O ATOM 399 CB GLU A 28 -2.404 2.685 -11.250 1.00 0.83 C ATOM 400 CG GLU A 28 -1.293 3.695 -11.562 1.00 1.20 C ATOM 401 CD GLU A 28 -0.554 4.111 -10.298 1.00 1.40 C ATOM 402 OE1 GLU A 28 -1.044 5.011 -9.580 1.00 2.12 O ATOM 403 OE2 GLU A 28 0.507 3.503 -10.041 1.00 2.52 O ATOM 0 H GLU A 28 -4.185 0.879 -11.482 1.00 0.90 H new ATOM 0 HA GLU A 28 -1.769 1.643 -13.016 1.00 0.78 H new ATOM 0 HB2 GLU A 28 -3.374 3.135 -11.461 1.00 0.83 H new ATOM 0 HB3 GLU A 28 -2.389 2.444 -10.187 1.00 0.83 H new ATOM 0 HG2 GLU A 28 -0.589 3.258 -12.270 1.00 1.20 H new ATOM 0 HG3 GLU A 28 -1.722 4.575 -12.041 1.00 1.20 H new ATOM 410 N ASP A 29 -0.107 0.756 -11.033 1.00 0.66 N ATOM 411 CA ASP A 29 0.838 -0.173 -10.442 1.00 0.66 C ATOM 412 C ASP A 29 0.533 -0.242 -8.951 1.00 0.52 C ATOM 413 O ASP A 29 0.994 0.583 -8.164 1.00 0.56 O ATOM 414 CB ASP A 29 2.278 0.300 -10.648 1.00 0.87 C ATOM 415 CG ASP A 29 2.727 0.378 -12.105 1.00 1.47 C ATOM 416 OD1 ASP A 29 2.159 -0.373 -12.928 1.00 2.21 O ATOM 417 OD2 ASP A 29 3.676 1.152 -12.364 1.00 2.59 O ATOM 0 H ASP A 29 0.252 1.703 -11.156 1.00 0.66 H new ATOM 0 HA ASP A 29 0.741 -1.151 -10.914 1.00 0.66 H new ATOM 0 HB2 ASP A 29 2.390 1.285 -10.195 1.00 0.87 H new ATOM 0 HB3 ASP A 29 2.947 -0.374 -10.113 1.00 0.87 H new ATOM 422 N VAL A 30 -0.228 -1.237 -8.522 1.00 0.47 N ATOM 423 CA VAL A 30 -0.673 -1.345 -7.147 1.00 0.47 C ATOM 424 C VAL A 30 -0.405 -2.761 -6.675 1.00 0.47 C ATOM 425 O VAL A 30 -0.006 -3.626 -7.456 1.00 0.60 O ATOM 426 CB VAL A 30 -2.143 -0.908 -7.003 1.00 0.55 C ATOM 427 CG1 VAL A 30 -2.280 0.597 -7.246 1.00 0.56 C ATOM 428 CG2 VAL A 30 -3.085 -1.661 -7.948 1.00 0.75 C ATOM 0 H VAL A 30 -0.554 -1.994 -9.123 1.00 0.47 H new ATOM 0 HA VAL A 30 -0.116 -0.664 -6.503 1.00 0.47 H new ATOM 0 HB VAL A 30 -2.437 -1.152 -5.982 1.00 0.55 H new ATOM 0 HG11 VAL A 30 -3.325 0.889 -7.140 1.00 0.56 H new ATOM 0 HG12 VAL A 30 -1.676 1.139 -6.518 1.00 0.56 H new ATOM 0 HG13 VAL A 30 -1.937 0.836 -8.253 1.00 0.56 H new ATOM 0 HG21 VAL A 30 -4.106 -1.310 -7.800 1.00 0.75 H new ATOM 0 HG22 VAL A 30 -2.785 -1.481 -8.980 1.00 0.75 H new ATOM 0 HG23 VAL A 30 -3.035 -2.729 -7.737 1.00 0.75 H new ATOM 438 N ARG A 31 -0.566 -2.992 -5.379 1.00 0.50 N ATOM 439 CA ARG A 31 -0.315 -4.269 -4.754 1.00 0.47 C ATOM 440 C ARG A 31 -1.328 -4.419 -3.631 1.00 0.47 C ATOM 441 O ARG A 31 -1.929 -3.441 -3.187 1.00 0.59 O ATOM 442 CB ARG A 31 1.114 -4.296 -4.185 1.00 0.57 C ATOM 443 CG ARG A 31 2.177 -4.714 -5.211 1.00 0.87 C ATOM 444 CD ARG A 31 2.153 -6.226 -5.478 1.00 1.35 C ATOM 445 NE ARG A 31 3.094 -6.956 -4.610 1.00 1.50 N ATOM 446 CZ ARG A 31 3.350 -8.269 -4.688 1.00 1.97 C ATOM 447 NH1 ARG A 31 4.317 -8.812 -3.945 1.00 2.93 N ATOM 448 NH2 ARG A 31 2.643 -9.038 -5.517 1.00 2.66 N ATOM 0 H ARG A 31 -0.882 -2.276 -4.725 1.00 0.50 H new ATOM 0 HA ARG A 31 -0.409 -5.084 -5.471 1.00 0.47 H new ATOM 0 HB2 ARG A 31 1.362 -3.307 -3.800 1.00 0.57 H new ATOM 0 HB3 ARG A 31 1.147 -4.984 -3.340 1.00 0.57 H new ATOM 0 HG2 ARG A 31 2.010 -4.178 -6.145 1.00 0.87 H new ATOM 0 HG3 ARG A 31 3.164 -4.425 -4.849 1.00 0.87 H new ATOM 0 HD2 ARG A 31 1.144 -6.606 -5.319 1.00 1.35 H new ATOM 0 HD3 ARG A 31 2.403 -6.414 -6.522 1.00 1.35 H new ATOM 0 HE ARG A 31 3.588 -6.421 -3.896 1.00 1.50 H new ATOM 0 HH11 ARG A 31 4.865 -8.227 -3.314 1.00 2.93 H new ATOM 0 HH12 ARG A 31 4.508 -9.812 -4.008 1.00 2.93 H new ATOM 0 HH21 ARG A 31 1.907 -8.627 -6.092 1.00 2.66 H new ATOM 0 HH22 ARG A 31 2.838 -10.037 -5.576 1.00 2.66 H new ATOM 462 N ARG A 32 -1.490 -5.648 -3.150 1.00 0.50 N ATOM 463 CA ARG A 32 -2.463 -5.960 -2.127 1.00 0.55 C ATOM 464 C ARG A 32 -1.747 -6.806 -1.097 1.00 0.56 C ATOM 465 O ARG A 32 -1.236 -7.875 -1.420 1.00 0.98 O ATOM 466 CB ARG A 32 -3.639 -6.697 -2.780 1.00 0.77 C ATOM 467 CG ARG A 32 -4.965 -6.516 -2.037 1.00 1.45 C ATOM 468 CD ARG A 32 -4.909 -6.872 -0.544 1.00 0.59 C ATOM 469 NE ARG A 32 -6.204 -7.408 -0.092 1.00 1.30 N ATOM 470 CZ ARG A 32 -6.665 -8.640 -0.356 1.00 2.14 C ATOM 471 NH1 ARG A 32 -7.893 -8.989 0.030 1.00 2.74 N ATOM 472 NH2 ARG A 32 -5.904 -9.514 -1.019 1.00 3.20 N ATOM 0 H ARG A 32 -0.946 -6.452 -3.464 1.00 0.50 H new ATOM 0 HA ARG A 32 -2.871 -5.074 -1.640 1.00 0.55 H new ATOM 0 HB2 ARG A 32 -3.755 -6.343 -3.804 1.00 0.77 H new ATOM 0 HB3 ARG A 32 -3.405 -7.760 -2.835 1.00 0.77 H new ATOM 0 HG2 ARG A 32 -5.286 -5.479 -2.139 1.00 1.45 H new ATOM 0 HG3 ARG A 32 -5.724 -7.134 -2.517 1.00 1.45 H new ATOM 0 HD2 ARG A 32 -4.124 -7.607 -0.369 1.00 0.59 H new ATOM 0 HD3 ARG A 32 -4.652 -5.987 0.038 1.00 0.59 H new ATOM 0 HE ARG A 32 -6.797 -6.794 0.466 1.00 1.30 H new ATOM 0 HH11 ARG A 32 -8.481 -8.319 0.526 1.00 2.74 H new ATOM 0 HH12 ARG A 32 -8.244 -9.926 -0.171 1.00 2.74 H new ATOM 0 HH21 ARG A 32 -4.969 -9.246 -1.326 1.00 3.20 H new ATOM 0 HH22 ARG A 32 -6.257 -10.450 -1.218 1.00 3.20 H new ATOM 486 N LEU A 33 -1.709 -6.310 0.129 1.00 0.45 N ATOM 487 CA LEU A 33 -1.058 -6.947 1.260 1.00 0.40 C ATOM 488 C LEU A 33 -2.142 -7.557 2.149 1.00 0.41 C ATOM 489 O LEU A 33 -3.299 -7.137 2.077 1.00 0.50 O ATOM 490 CB LEU A 33 -0.153 -5.934 1.987 1.00 0.41 C ATOM 491 CG LEU A 33 -0.721 -4.512 2.041 1.00 0.44 C ATOM 492 CD1 LEU A 33 -0.238 -3.819 3.319 1.00 0.57 C ATOM 493 CD2 LEU A 33 -0.219 -3.675 0.860 1.00 0.74 C ATOM 0 H LEU A 33 -2.146 -5.421 0.372 1.00 0.45 H new ATOM 0 HA LEU A 33 -0.398 -7.754 0.942 1.00 0.40 H new ATOM 0 HB2 LEU A 33 0.020 -6.283 3.005 1.00 0.41 H new ATOM 0 HB3 LEU A 33 0.817 -5.908 1.490 1.00 0.41 H new ATOM 0 HG LEU A 33 -1.808 -4.588 2.011 1.00 0.44 H new ATOM 0 HD11 LEU A 33 -0.641 -2.807 3.359 1.00 0.57 H new ATOM 0 HD12 LEU A 33 -0.580 -4.380 4.189 1.00 0.57 H new ATOM 0 HD13 LEU A 33 0.851 -3.776 3.320 1.00 0.57 H new ATOM 0 HD21 LEU A 33 -0.637 -2.670 0.922 1.00 0.74 H new ATOM 0 HD22 LEU A 33 0.869 -3.618 0.891 1.00 0.74 H new ATOM 0 HD23 LEU A 33 -0.531 -4.141 -0.075 1.00 0.74 H new ATOM 505 N PRO A 34 -1.798 -8.562 2.970 1.00 0.41 N ATOM 506 CA PRO A 34 -2.779 -9.390 3.658 1.00 0.48 C ATOM 507 C PRO A 34 -3.544 -8.595 4.713 1.00 0.52 C ATOM 508 O PRO A 34 -4.671 -8.944 5.048 1.00 0.63 O ATOM 509 CB PRO A 34 -1.996 -10.561 4.250 1.00 0.59 C ATOM 510 CG PRO A 34 -0.578 -10.023 4.409 1.00 0.53 C ATOM 511 CD PRO A 34 -0.445 -8.952 3.334 1.00 0.41 C ATOM 0 HA PRO A 34 -3.549 -9.753 2.977 1.00 0.48 H new ATOM 0 HB2 PRO A 34 -2.412 -10.875 5.207 1.00 0.59 H new ATOM 0 HB3 PRO A 34 -2.021 -11.429 3.592 1.00 0.59 H new ATOM 0 HG2 PRO A 34 -0.422 -9.606 5.404 1.00 0.53 H new ATOM 0 HG3 PRO A 34 0.162 -10.812 4.275 1.00 0.53 H new ATOM 0 HD2 PRO A 34 0.118 -8.096 3.706 1.00 0.41 H new ATOM 0 HD3 PRO A 34 0.094 -9.336 2.468 1.00 0.41 H new ATOM 519 N CYS A 35 -2.986 -7.464 5.153 1.00 0.53 N ATOM 520 CA CYS A 35 -3.632 -6.470 6.001 1.00 0.68 C ATOM 521 C CYS A 35 -4.738 -5.700 5.236 1.00 0.72 C ATOM 522 O CYS A 35 -5.082 -4.589 5.628 1.00 1.14 O ATOM 523 CB CYS A 35 -2.503 -5.516 6.422 1.00 0.91 C ATOM 524 SG CYS A 35 -2.973 -4.364 7.738 1.00 1.47 S ATOM 0 H CYS A 35 -2.028 -7.209 4.914 1.00 0.53 H new ATOM 0 HA CYS A 35 -4.126 -6.934 6.855 1.00 0.68 H new ATOM 0 HB2 CYS A 35 -1.648 -6.104 6.755 1.00 0.91 H new ATOM 0 HB3 CYS A 35 -2.178 -4.946 5.552 1.00 0.91 H new ATOM 0 HG CYS A 35 -2.045 -3.465 7.880 1.00 1.47 H new ATOM 529 N MET A 36 -5.279 -6.243 4.135 1.00 0.59 N ATOM 530 CA MET A 36 -6.315 -5.635 3.306 1.00 0.68 C ATOM 531 C MET A 36 -6.071 -4.146 3.099 1.00 0.74 C ATOM 532 O MET A 36 -6.947 -3.309 3.300 1.00 1.21 O ATOM 533 CB MET A 36 -7.710 -5.935 3.862 1.00 0.82 C ATOM 534 CG MET A 36 -8.023 -7.431 3.749 1.00 1.87 C ATOM 535 SD MET A 36 -9.649 -7.775 3.022 1.00 2.70 S ATOM 536 CE MET A 36 -9.676 -9.580 3.154 1.00 4.47 C ATOM 0 H MET A 36 -4.990 -7.158 3.788 1.00 0.59 H new ATOM 0 HA MET A 36 -6.264 -6.089 2.317 1.00 0.68 H new ATOM 0 HB2 MET A 36 -7.767 -5.623 4.905 1.00 0.82 H new ATOM 0 HB3 MET A 36 -8.457 -5.359 3.316 1.00 0.82 H new ATOM 0 HG2 MET A 36 -7.254 -7.911 3.144 1.00 1.87 H new ATOM 0 HG3 MET A 36 -7.974 -7.881 4.741 1.00 1.87 H new ATOM 0 HE1 MET A 36 -10.614 -9.960 2.749 1.00 4.47 H new ATOM 0 HE2 MET A 36 -8.842 -9.998 2.591 1.00 4.47 H new ATOM 0 HE3 MET A 36 -9.589 -9.870 4.201 1.00 4.47 H new ATOM 546 N HIS A 37 -4.866 -3.830 2.636 1.00 0.60 N ATOM 547 CA HIS A 37 -4.455 -2.465 2.398 1.00 0.60 C ATOM 548 C HIS A 37 -4.027 -2.400 0.929 1.00 0.58 C ATOM 549 O HIS A 37 -3.238 -3.229 0.473 1.00 0.90 O ATOM 550 CB HIS A 37 -3.366 -2.076 3.429 1.00 0.65 C ATOM 551 CG HIS A 37 -3.850 -1.173 4.553 1.00 0.81 C ATOM 552 ND1 HIS A 37 -3.517 -1.226 5.923 1.00 0.94 N ATOM 553 CD2 HIS A 37 -4.687 -0.106 4.357 1.00 0.99 C ATOM 554 CE1 HIS A 37 -4.192 -0.220 6.497 1.00 1.16 C ATOM 555 NE2 HIS A 37 -4.900 0.471 5.587 1.00 1.19 N ATOM 0 H HIS A 37 -4.149 -4.522 2.417 1.00 0.60 H new ATOM 0 HA HIS A 37 -5.245 -1.728 2.544 1.00 0.60 H new ATOM 0 HB2 HIS A 37 -2.955 -2.987 3.864 1.00 0.65 H new ATOM 0 HB3 HIS A 37 -2.551 -1.577 2.905 1.00 0.65 H new ATOM 0 HD1 HIS A 37 -2.893 -1.891 6.381 1.00 0.94 H new ATOM 0 HD2 HIS A 37 -5.101 0.220 3.414 1.00 0.99 H new ATOM 0 HE1 HIS A 37 -4.170 0.006 7.553 1.00 1.16 H new ATOM 563 N LEU A 38 -4.625 -1.478 0.169 1.00 0.67 N ATOM 564 CA LEU A 38 -4.330 -1.243 -1.240 1.00 0.76 C ATOM 565 C LEU A 38 -3.202 -0.223 -1.298 1.00 0.62 C ATOM 566 O LEU A 38 -3.427 0.937 -0.957 1.00 0.68 O ATOM 567 CB LEU A 38 -5.590 -0.684 -1.927 1.00 1.16 C ATOM 568 CG LEU A 38 -5.351 -0.159 -3.353 1.00 1.22 C ATOM 569 CD1 LEU A 38 -4.909 -1.278 -4.297 1.00 1.66 C ATOM 570 CD2 LEU A 38 -6.643 0.467 -3.884 1.00 2.01 C ATOM 0 H LEU A 38 -5.349 -0.858 0.532 1.00 0.67 H new ATOM 0 HA LEU A 38 -4.036 -2.162 -1.748 1.00 0.76 H new ATOM 0 HB2 LEU A 38 -6.348 -1.466 -1.962 1.00 1.16 H new ATOM 0 HB3 LEU A 38 -5.994 0.124 -1.317 1.00 1.16 H new ATOM 0 HG LEU A 38 -4.555 0.585 -3.311 1.00 1.22 H new ATOM 0 HD11 LEU A 38 -4.750 -0.870 -5.295 1.00 1.66 H new ATOM 0 HD12 LEU A 38 -3.980 -1.717 -3.932 1.00 1.66 H new ATOM 0 HD13 LEU A 38 -5.682 -2.046 -4.338 1.00 1.66 H new ATOM 0 HD21 LEU A 38 -6.478 0.840 -4.895 1.00 2.01 H new ATOM 0 HD22 LEU A 38 -7.432 -0.285 -3.899 1.00 2.01 H new ATOM 0 HD23 LEU A 38 -6.940 1.292 -3.237 1.00 2.01 H new ATOM 582 N PHE A 39 -2.002 -0.634 -1.707 1.00 0.55 N ATOM 583 CA PHE A 39 -0.834 0.239 -1.773 1.00 0.50 C ATOM 584 C PHE A 39 -0.358 0.309 -3.229 1.00 0.53 C ATOM 585 O PHE A 39 -0.817 -0.455 -4.072 1.00 0.86 O ATOM 586 CB PHE A 39 0.272 -0.287 -0.830 1.00 0.57 C ATOM 587 CG PHE A 39 0.080 -0.120 0.680 1.00 0.63 C ATOM 588 CD1 PHE A 39 -1.034 0.523 1.253 1.00 1.63 C ATOM 589 CD2 PHE A 39 1.063 -0.638 1.543 1.00 1.85 C ATOM 590 CE1 PHE A 39 -1.181 0.601 2.648 1.00 1.67 C ATOM 591 CE2 PHE A 39 0.942 -0.534 2.938 1.00 2.02 C ATOM 592 CZ PHE A 39 -0.192 0.076 3.496 1.00 1.06 C ATOM 0 H PHE A 39 -1.813 -1.591 -2.004 1.00 0.55 H new ATOM 0 HA PHE A 39 -1.089 1.246 -1.441 1.00 0.50 H new ATOM 0 HB2 PHE A 39 0.404 -1.350 -1.033 1.00 0.57 H new ATOM 0 HB3 PHE A 39 1.204 0.207 -1.103 1.00 0.57 H new ATOM 0 HD1 PHE A 39 -1.785 0.962 0.612 1.00 1.63 H new ATOM 0 HD2 PHE A 39 1.930 -1.126 1.123 1.00 1.85 H new ATOM 0 HE1 PHE A 39 -2.059 1.067 3.071 1.00 1.67 H new ATOM 0 HE2 PHE A 39 1.719 -0.922 3.580 1.00 2.02 H new ATOM 0 HZ PHE A 39 -0.303 0.141 4.568 1.00 1.06 H new ATOM 602 N HIS A 40 0.557 1.226 -3.543 1.00 0.48 N ATOM 603 CA HIS A 40 1.238 1.246 -4.841 1.00 0.46 C ATOM 604 C HIS A 40 2.219 0.086 -4.930 1.00 0.45 C ATOM 605 O HIS A 40 2.522 -0.547 -3.925 1.00 0.78 O ATOM 606 CB HIS A 40 2.055 2.528 -4.983 1.00 0.52 C ATOM 607 CG HIS A 40 1.427 3.642 -5.755 1.00 0.43 C ATOM 608 ND1 HIS A 40 1.366 4.935 -5.269 1.00 0.48 N ATOM 609 CD2 HIS A 40 1.019 3.623 -7.051 1.00 0.55 C ATOM 610 CE1 HIS A 40 0.882 5.687 -6.269 1.00 0.64 C ATOM 611 NE2 HIS A 40 0.659 4.914 -7.348 1.00 0.68 N ATOM 0 H HIS A 40 0.847 1.972 -2.911 1.00 0.48 H new ATOM 0 HA HIS A 40 0.479 1.178 -5.620 1.00 0.46 H new ATOM 0 HB2 HIS A 40 2.288 2.896 -3.984 1.00 0.52 H new ATOM 0 HB3 HIS A 40 3.003 2.276 -5.459 1.00 0.52 H new ATOM 0 HD2 HIS A 40 0.985 2.769 -7.711 1.00 0.55 H new ATOM 0 HE1 HIS A 40 0.699 6.750 -6.216 1.00 0.64 H new ATOM 0 HE2 HIS A 40 0.284 5.235 -8.241 1.00 0.68 H new ATOM 619 N GLN A 41 2.796 -0.120 -6.113 1.00 0.42 N ATOM 620 CA GLN A 41 3.835 -1.102 -6.348 1.00 0.39 C ATOM 621 C GLN A 41 5.187 -0.554 -5.882 1.00 0.48 C ATOM 622 O GLN A 41 5.821 -1.157 -5.026 1.00 1.08 O ATOM 623 CB GLN A 41 3.809 -1.487 -7.831 1.00 0.52 C ATOM 624 CG GLN A 41 4.394 -2.877 -8.103 1.00 0.96 C ATOM 625 CD GLN A 41 3.685 -3.582 -9.261 1.00 0.93 C ATOM 626 OE1 GLN A 41 4.311 -3.969 -10.237 1.00 1.53 O ATOM 627 NE2 GLN A 41 2.375 -3.800 -9.172 1.00 1.09 N ATOM 0 H GLN A 41 2.543 0.407 -6.949 1.00 0.42 H new ATOM 0 HA GLN A 41 3.663 -2.009 -5.768 1.00 0.39 H new ATOM 0 HB2 GLN A 41 2.780 -1.456 -8.190 1.00 0.52 H new ATOM 0 HB3 GLN A 41 4.368 -0.746 -8.402 1.00 0.52 H new ATOM 0 HG2 GLN A 41 5.456 -2.785 -8.331 1.00 0.96 H new ATOM 0 HG3 GLN A 41 4.313 -3.487 -7.203 1.00 0.96 H new ATOM 0 HE21 GLN A 41 1.858 -3.475 -8.355 1.00 1.09 H new ATOM 0 HE22 GLN A 41 1.888 -4.292 -9.921 1.00 1.09 H new ATOM 636 N VAL A 42 5.634 0.596 -6.399 1.00 0.49 N ATOM 637 CA VAL A 42 6.918 1.164 -5.980 1.00 0.47 C ATOM 638 C VAL A 42 6.864 1.568 -4.504 1.00 0.40 C ATOM 639 O VAL A 42 7.788 1.263 -3.754 1.00 0.38 O ATOM 640 CB VAL A 42 7.334 2.336 -6.886 1.00 0.63 C ATOM 641 CG1 VAL A 42 8.729 2.859 -6.514 1.00 0.93 C ATOM 642 CG2 VAL A 42 7.382 1.884 -8.350 1.00 0.75 C ATOM 0 H VAL A 42 5.133 1.144 -7.098 1.00 0.49 H new ATOM 0 HA VAL A 42 7.687 0.399 -6.087 1.00 0.47 H new ATOM 0 HB VAL A 42 6.595 3.126 -6.749 1.00 0.63 H new ATOM 0 HG11 VAL A 42 8.995 3.687 -7.172 1.00 0.93 H new ATOM 0 HG12 VAL A 42 8.724 3.204 -5.480 1.00 0.93 H new ATOM 0 HG13 VAL A 42 9.460 2.058 -6.626 1.00 0.93 H new ATOM 0 HG21 VAL A 42 7.678 2.723 -8.980 1.00 0.75 H new ATOM 0 HG22 VAL A 42 8.106 1.076 -8.458 1.00 0.75 H new ATOM 0 HG23 VAL A 42 6.397 1.531 -8.654 1.00 0.75 H new ATOM 652 N CYS A 43 5.790 2.231 -4.060 1.00 0.42 N ATOM 653 CA CYS A 43 5.694 2.611 -2.657 1.00 0.41 C ATOM 654 C CYS A 43 5.799 1.354 -1.789 1.00 0.38 C ATOM 655 O CYS A 43 6.525 1.359 -0.799 1.00 0.36 O ATOM 656 CB CYS A 43 4.365 3.312 -2.359 1.00 0.42 C ATOM 657 SG CYS A 43 4.103 4.759 -3.430 1.00 0.48 S ATOM 0 H CYS A 43 4.997 2.507 -4.639 1.00 0.42 H new ATOM 0 HA CYS A 43 6.506 3.303 -2.434 1.00 0.41 H new ATOM 0 HB2 CYS A 43 3.545 2.607 -2.495 1.00 0.42 H new ATOM 0 HB3 CYS A 43 4.346 3.625 -1.315 1.00 0.42 H new ATOM 0 HG CYS A 43 2.938 4.672 -4.000 1.00 0.48 H new ATOM 662 N VAL A 44 5.066 0.280 -2.118 1.00 0.40 N ATOM 663 CA VAL A 44 5.116 -0.896 -1.274 1.00 0.39 C ATOM 664 C VAL A 44 6.414 -1.674 -1.430 1.00 0.35 C ATOM 665 O VAL A 44 6.738 -2.461 -0.555 1.00 0.35 O ATOM 666 CB VAL A 44 3.895 -1.791 -1.449 1.00 0.52 C ATOM 667 CG1 VAL A 44 4.034 -2.771 -2.603 1.00 0.57 C ATOM 668 CG2 VAL A 44 3.700 -2.636 -0.200 1.00 0.63 C ATOM 0 H VAL A 44 4.457 0.211 -2.933 1.00 0.40 H new ATOM 0 HA VAL A 44 5.094 -0.528 -0.248 1.00 0.39 H new ATOM 0 HB VAL A 44 3.058 -1.120 -1.643 1.00 0.52 H new ATOM 0 HG11 VAL A 44 3.132 -3.379 -2.675 1.00 0.57 H new ATOM 0 HG12 VAL A 44 4.175 -2.220 -3.533 1.00 0.57 H new ATOM 0 HG13 VAL A 44 4.894 -3.417 -2.430 1.00 0.57 H new ATOM 0 HG21 VAL A 44 2.827 -3.276 -0.326 1.00 0.63 H new ATOM 0 HG22 VAL A 44 4.583 -3.255 -0.038 1.00 0.63 H new ATOM 0 HG23 VAL A 44 3.551 -1.984 0.661 1.00 0.63 H new ATOM 678 N ASP A 45 7.160 -1.498 -2.514 1.00 0.37 N ATOM 679 CA ASP A 45 8.493 -2.075 -2.612 1.00 0.44 C ATOM 680 C ASP A 45 9.324 -1.520 -1.460 1.00 0.38 C ATOM 681 O ASP A 45 9.768 -2.256 -0.580 1.00 0.43 O ATOM 682 CB ASP A 45 9.124 -1.773 -3.973 1.00 0.55 C ATOM 683 CG ASP A 45 10.583 -2.212 -3.985 1.00 1.37 C ATOM 684 OD1 ASP A 45 11.445 -1.312 -3.868 1.00 2.65 O ATOM 685 OD2 ASP A 45 10.808 -3.436 -4.084 1.00 2.02 O ATOM 0 H ASP A 45 6.866 -0.964 -3.332 1.00 0.37 H new ATOM 0 HA ASP A 45 8.446 -3.161 -2.536 1.00 0.44 H new ATOM 0 HB2 ASP A 45 8.575 -2.290 -4.760 1.00 0.55 H new ATOM 0 HB3 ASP A 45 9.056 -0.706 -4.185 1.00 0.55 H new ATOM 690 N GLN A 46 9.459 -0.197 -1.405 1.00 0.36 N ATOM 691 CA GLN A 46 10.220 0.434 -0.339 1.00 0.45 C ATOM 692 C GLN A 46 9.569 0.248 1.031 1.00 0.44 C ATOM 693 O GLN A 46 10.265 0.264 2.042 1.00 0.57 O ATOM 694 CB GLN A 46 10.464 1.911 -0.668 1.00 0.51 C ATOM 695 CG GLN A 46 11.361 2.066 -1.905 1.00 0.58 C ATOM 696 CD GLN A 46 12.762 1.510 -1.658 1.00 1.44 C ATOM 697 OE1 GLN A 46 13.524 2.062 -0.874 1.00 2.22 O ATOM 698 NE2 GLN A 46 13.131 0.412 -2.301 1.00 2.69 N ATOM 0 H GLN A 46 9.054 0.451 -2.081 1.00 0.36 H new ATOM 0 HA GLN A 46 11.187 -0.065 -0.276 1.00 0.45 H new ATOM 0 HB2 GLN A 46 9.510 2.409 -0.843 1.00 0.51 H new ATOM 0 HB3 GLN A 46 10.929 2.404 0.186 1.00 0.51 H new ATOM 0 HG2 GLN A 46 10.908 1.549 -2.751 1.00 0.58 H new ATOM 0 HG3 GLN A 46 11.430 3.120 -2.175 1.00 0.58 H new ATOM 0 HE21 GLN A 46 12.487 -0.039 -2.951 1.00 2.69 H new ATOM 0 HE22 GLN A 46 14.059 0.017 -2.146 1.00 2.69 H new ATOM 707 N ALA A 47 8.258 0.037 1.099 1.00 0.33 N ATOM 708 CA ALA A 47 7.614 -0.279 2.362 1.00 0.35 C ATOM 709 C ALA A 47 8.081 -1.643 2.865 1.00 0.32 C ATOM 710 O ALA A 47 8.680 -1.731 3.926 1.00 0.37 O ATOM 711 CB ALA A 47 6.102 -0.253 2.180 1.00 0.37 C ATOM 0 H ALA A 47 7.628 0.079 0.298 1.00 0.33 H new ATOM 0 HA ALA A 47 7.889 0.466 3.108 1.00 0.35 H new ATOM 0 HB1 ALA A 47 5.617 -0.490 3.127 1.00 0.37 H new ATOM 0 HB2 ALA A 47 5.792 0.739 1.852 1.00 0.37 H new ATOM 0 HB3 ALA A 47 5.813 -0.990 1.430 1.00 0.37 H new ATOM 717 N LEU A 48 7.809 -2.697 2.099 1.00 0.30 N ATOM 718 CA LEU A 48 8.063 -4.099 2.396 1.00 0.35 C ATOM 719 C LEU A 48 9.526 -4.330 2.758 1.00 0.43 C ATOM 720 O LEU A 48 9.817 -5.086 3.684 1.00 0.54 O ATOM 721 CB LEU A 48 7.607 -4.924 1.179 1.00 0.41 C ATOM 722 CG LEU A 48 7.743 -6.447 1.340 1.00 0.54 C ATOM 723 CD1 LEU A 48 6.670 -7.152 0.501 1.00 0.87 C ATOM 724 CD2 LEU A 48 9.103 -6.965 0.857 1.00 0.87 C ATOM 0 H LEU A 48 7.372 -2.581 1.185 1.00 0.30 H new ATOM 0 HA LEU A 48 7.498 -4.418 3.272 1.00 0.35 H new ATOM 0 HB2 LEU A 48 6.564 -4.688 0.969 1.00 0.41 H new ATOM 0 HB3 LEU A 48 8.186 -4.612 0.310 1.00 0.41 H new ATOM 0 HG LEU A 48 7.634 -6.659 2.404 1.00 0.54 H new ATOM 0 HD11 LEU A 48 6.769 -8.231 0.617 1.00 0.87 H new ATOM 0 HD12 LEU A 48 5.681 -6.840 0.838 1.00 0.87 H new ATOM 0 HD13 LEU A 48 6.796 -6.887 -0.549 1.00 0.87 H new ATOM 0 HD21 LEU A 48 9.149 -8.046 0.992 1.00 0.87 H new ATOM 0 HD22 LEU A 48 9.230 -6.725 -0.199 1.00 0.87 H new ATOM 0 HD23 LEU A 48 9.898 -6.493 1.434 1.00 0.87 H new ATOM 736 N ILE A 49 10.457 -3.714 2.025 1.00 0.50 N ATOM 737 CA ILE A 49 11.871 -3.808 2.365 1.00 0.64 C ATOM 738 C ILE A 49 12.165 -3.063 3.669 1.00 0.70 C ATOM 739 O ILE A 49 12.989 -3.524 4.454 1.00 0.82 O ATOM 740 CB ILE A 49 12.765 -3.343 1.201 1.00 0.72 C ATOM 741 CG1 ILE A 49 12.674 -1.837 0.944 1.00 0.72 C ATOM 742 CG2 ILE A 49 12.464 -4.159 -0.065 1.00 0.70 C ATOM 743 CD1 ILE A 49 13.828 -1.075 1.599 1.00 0.91 C ATOM 0 H ILE A 49 10.255 -3.150 1.199 1.00 0.50 H new ATOM 0 HA ILE A 49 12.114 -4.857 2.534 1.00 0.64 H new ATOM 0 HB ILE A 49 13.799 -3.529 1.493 1.00 0.72 H new ATOM 0 HG12 ILE A 49 12.680 -1.651 -0.130 1.00 0.72 H new ATOM 0 HG13 ILE A 49 11.726 -1.460 1.328 1.00 0.72 H new ATOM 0 HG21 ILE A 49 13.104 -3.818 -0.879 1.00 0.70 H new ATOM 0 HG22 ILE A 49 12.655 -5.215 0.129 1.00 0.70 H new ATOM 0 HG23 ILE A 49 11.419 -4.024 -0.345 1.00 0.70 H new ATOM 0 HD11 ILE A 49 13.725 -0.010 1.392 1.00 0.91 H new ATOM 0 HD12 ILE A 49 13.807 -1.239 2.676 1.00 0.91 H new ATOM 0 HD13 ILE A 49 14.775 -1.433 1.196 1.00 0.91 H new ATOM 755 N THR A 50 11.520 -1.916 3.915 1.00 0.66 N ATOM 756 CA THR A 50 11.730 -1.160 5.141 1.00 0.76 C ATOM 757 C THR A 50 11.299 -2.001 6.346 1.00 0.76 C ATOM 758 O THR A 50 11.996 -2.062 7.358 1.00 0.90 O ATOM 759 CB THR A 50 11.002 0.195 5.065 1.00 0.77 C ATOM 760 OG1 THR A 50 11.769 1.066 4.265 1.00 0.80 O ATOM 761 CG2 THR A 50 10.798 0.876 6.419 1.00 0.95 C ATOM 0 H THR A 50 10.847 -1.496 3.274 1.00 0.66 H new ATOM 0 HA THR A 50 12.790 -0.937 5.265 1.00 0.76 H new ATOM 0 HB THR A 50 10.013 -0.010 4.654 1.00 0.77 H new ATOM 0 HG1 THR A 50 11.451 1.025 3.339 1.00 0.80 H new ATOM 0 HG21 THR A 50 10.278 1.823 6.275 1.00 0.95 H new ATOM 0 HG22 THR A 50 10.203 0.230 7.065 1.00 0.95 H new ATOM 0 HG23 THR A 50 11.767 1.060 6.883 1.00 0.95 H new ATOM 769 N ASN A 51 10.140 -2.645 6.252 1.00 0.63 N ATOM 770 CA ASN A 51 9.660 -3.644 7.183 1.00 0.62 C ATOM 771 C ASN A 51 8.598 -4.442 6.442 1.00 0.53 C ATOM 772 O ASN A 51 7.754 -3.852 5.776 1.00 0.64 O ATOM 773 CB ASN A 51 9.040 -2.979 8.423 1.00 0.82 C ATOM 774 CG ASN A 51 9.917 -3.181 9.651 1.00 1.42 C ATOM 775 OD1 ASN A 51 10.249 -4.313 10.002 1.00 2.39 O ATOM 776 ND2 ASN A 51 10.259 -2.112 10.356 1.00 2.38 N ATOM 0 H ASN A 51 9.486 -2.473 5.489 1.00 0.63 H new ATOM 0 HA ASN A 51 10.477 -4.279 7.527 1.00 0.62 H new ATOM 0 HB2 ASN A 51 8.907 -1.913 8.239 1.00 0.82 H new ATOM 0 HB3 ASN A 51 8.050 -3.397 8.607 1.00 0.82 H new ATOM 0 HD21 ASN A 51 10.809 -2.218 11.209 1.00 2.38 H new ATOM 0 HD22 ASN A 51 9.973 -1.183 10.046 1.00 2.38 H new ATOM 783 N LYS A 52 8.601 -5.768 6.584 1.00 0.50 N ATOM 784 CA LYS A 52 7.524 -6.590 6.051 1.00 0.51 C ATOM 785 C LYS A 52 6.207 -6.127 6.675 1.00 0.70 C ATOM 786 O LYS A 52 5.340 -5.617 5.977 1.00 2.42 O ATOM 787 CB LYS A 52 7.806 -8.080 6.304 1.00 0.67 C ATOM 788 CG LYS A 52 9.087 -8.647 5.659 1.00 1.44 C ATOM 789 CD LYS A 52 8.936 -8.905 4.154 1.00 2.64 C ATOM 790 CE LYS A 52 9.916 -9.978 3.649 1.00 3.53 C ATOM 791 NZ LYS A 52 11.289 -9.466 3.443 1.00 4.39 N ATOM 0 H LYS A 52 9.335 -6.290 7.062 1.00 0.50 H new ATOM 0 HA LYS A 52 7.453 -6.473 4.970 1.00 0.51 H new ATOM 0 HB2 LYS A 52 7.864 -8.240 7.381 1.00 0.67 H new ATOM 0 HB3 LYS A 52 6.955 -8.657 5.941 1.00 0.67 H new ATOM 0 HG2 LYS A 52 9.909 -7.950 5.822 1.00 1.44 H new ATOM 0 HG3 LYS A 52 9.356 -9.579 6.157 1.00 1.44 H new ATOM 0 HD2 LYS A 52 7.914 -9.219 3.941 1.00 2.64 H new ATOM 0 HD3 LYS A 52 9.104 -7.976 3.609 1.00 2.64 H new ATOM 0 HE2 LYS A 52 9.946 -10.799 4.365 1.00 3.53 H new ATOM 0 HE3 LYS A 52 9.544 -10.387 2.710 1.00 3.53 H new ATOM 0 HZ1 LYS A 52 11.899 -10.236 3.103 1.00 4.39 H new ATOM 0 HZ2 LYS A 52 11.272 -8.701 2.739 1.00 4.39 H new ATOM 0 HZ3 LYS A 52 11.662 -9.100 4.342 1.00 4.39 H new ATOM 805 N LYS A 53 6.031 -6.309 7.985 1.00 1.23 N ATOM 806 CA LYS A 53 4.759 -5.982 8.615 1.00 1.06 C ATOM 807 C LYS A 53 4.310 -4.550 8.309 1.00 1.06 C ATOM 808 O LYS A 53 5.128 -3.633 8.270 1.00 1.46 O ATOM 809 CB LYS A 53 4.796 -6.304 10.120 1.00 1.63 C ATOM 810 CG LYS A 53 5.720 -5.399 10.957 1.00 1.89 C ATOM 811 CD LYS A 53 6.853 -6.142 11.689 1.00 2.79 C ATOM 812 CE LYS A 53 8.153 -5.916 10.918 1.00 3.67 C ATOM 813 NZ LYS A 53 9.348 -6.472 11.585 1.00 4.78 N ATOM 0 H LYS A 53 6.742 -6.675 8.618 1.00 1.23 H new ATOM 0 HA LYS A 53 3.991 -6.619 8.176 1.00 1.06 H new ATOM 0 HB2 LYS A 53 3.784 -6.230 10.517 1.00 1.63 H new ATOM 0 HB3 LYS A 53 5.114 -7.339 10.247 1.00 1.63 H new ATOM 0 HG2 LYS A 53 6.160 -4.647 10.302 1.00 1.89 H new ATOM 0 HG3 LYS A 53 5.117 -4.868 11.693 1.00 1.89 H new ATOM 0 HD2 LYS A 53 6.949 -5.775 12.711 1.00 2.79 H new ATOM 0 HD3 LYS A 53 6.630 -7.207 11.752 1.00 2.79 H new ATOM 0 HE2 LYS A 53 8.060 -6.364 9.929 1.00 3.67 H new ATOM 0 HE3 LYS A 53 8.296 -4.845 10.771 1.00 3.67 H new ATOM 0 HZ1 LYS A 53 10.193 -5.952 11.273 1.00 4.78 H new ATOM 0 HZ2 LYS A 53 9.245 -6.379 12.616 1.00 4.78 H new ATOM 0 HZ3 LYS A 53 9.449 -7.477 11.336 1.00 4.78 H new ATOM 827 N CYS A 54 3.002 -4.394 8.073 1.00 0.80 N ATOM 828 CA CYS A 54 2.377 -3.150 7.632 1.00 0.91 C ATOM 829 C CYS A 54 2.763 -2.049 8.631 1.00 1.13 C ATOM 830 O CYS A 54 2.702 -2.300 9.831 1.00 1.16 O ATOM 831 CB CYS A 54 0.859 -3.386 7.658 1.00 0.87 C ATOM 832 SG CYS A 54 -0.136 -1.961 7.105 1.00 1.17 S ATOM 0 H CYS A 54 2.333 -5.155 8.188 1.00 0.80 H new ATOM 0 HA CYS A 54 2.695 -2.852 6.633 1.00 0.91 H new ATOM 0 HB2 CYS A 54 0.626 -4.243 7.026 1.00 0.87 H new ATOM 0 HB3 CYS A 54 0.562 -3.649 8.673 1.00 0.87 H new ATOM 0 HG CYS A 54 -1.207 -1.870 7.836 1.00 1.17 H new ATOM 837 N PRO A 55 3.133 -0.839 8.184 1.00 1.34 N ATOM 838 CA PRO A 55 3.644 0.194 9.073 1.00 1.65 C ATOM 839 C PRO A 55 2.567 0.751 10.008 1.00 1.86 C ATOM 840 O PRO A 55 2.888 1.200 11.104 1.00 2.81 O ATOM 841 CB PRO A 55 4.226 1.274 8.155 1.00 1.85 C ATOM 842 CG PRO A 55 3.463 1.090 6.844 1.00 1.73 C ATOM 843 CD PRO A 55 3.210 -0.415 6.797 1.00 1.40 C ATOM 0 HA PRO A 55 4.401 -0.209 9.746 1.00 1.65 H new ATOM 0 HB2 PRO A 55 4.077 2.272 8.567 1.00 1.85 H new ATOM 0 HB3 PRO A 55 5.299 1.144 8.015 1.00 1.85 H new ATOM 0 HG2 PRO A 55 2.531 1.656 6.837 1.00 1.73 H new ATOM 0 HG3 PRO A 55 4.047 1.427 5.987 1.00 1.73 H new ATOM 0 HD2 PRO A 55 2.286 -0.641 6.266 1.00 1.40 H new ATOM 0 HD3 PRO A 55 4.014 -0.932 6.273 1.00 1.40 H new ATOM 851 N ILE A 56 1.304 0.776 9.573 1.00 1.51 N ATOM 852 CA ILE A 56 0.205 1.260 10.406 1.00 1.63 C ATOM 853 C ILE A 56 -0.314 0.136 11.298 1.00 1.86 C ATOM 854 O ILE A 56 -0.636 0.369 12.461 1.00 2.96 O ATOM 855 CB ILE A 56 -0.910 1.837 9.515 1.00 1.69 C ATOM 856 CG1 ILE A 56 -0.396 3.098 8.796 1.00 2.59 C ATOM 857 CG2 ILE A 56 -2.169 2.202 10.317 1.00 2.24 C ATOM 858 CD1 ILE A 56 -0.387 2.903 7.281 1.00 3.81 C ATOM 0 H ILE A 56 1.019 0.465 8.644 1.00 1.51 H new ATOM 0 HA ILE A 56 0.565 2.058 11.056 1.00 1.63 H new ATOM 0 HB ILE A 56 -1.181 1.064 8.796 1.00 1.69 H new ATOM 0 HG12 ILE A 56 -1.027 3.949 9.052 1.00 2.59 H new ATOM 0 HG13 ILE A 56 0.611 3.332 9.141 1.00 2.59 H new ATOM 0 HG21 ILE A 56 -2.926 2.604 9.643 1.00 2.24 H new ATOM 0 HG22 ILE A 56 -2.558 1.311 10.809 1.00 2.24 H new ATOM 0 HG23 ILE A 56 -1.917 2.950 11.069 1.00 2.24 H new ATOM 0 HD11 ILE A 56 -0.020 3.809 6.800 1.00 3.81 H new ATOM 0 HD12 ILE A 56 0.264 2.067 7.026 1.00 3.81 H new ATOM 0 HD13 ILE A 56 -1.399 2.693 6.935 1.00 3.81 H new ATOM 870 N CYS A 57 -0.471 -1.062 10.732 1.00 1.21 N ATOM 871 CA CYS A 57 -1.030 -2.200 11.443 1.00 1.21 C ATOM 872 C CYS A 57 0.138 -2.898 12.159 1.00 1.31 C ATOM 873 O CYS A 57 1.175 -2.294 12.415 1.00 2.70 O ATOM 874 CB CYS A 57 -1.741 -3.113 10.418 1.00 1.11 C ATOM 875 SG CYS A 57 -2.547 -2.132 9.101 1.00 1.23 S ATOM 0 H CYS A 57 -0.212 -1.265 9.766 1.00 1.21 H new ATOM 0 HA CYS A 57 -1.773 -1.916 12.188 1.00 1.21 H new ATOM 0 HB2 CYS A 57 -1.018 -3.797 9.974 1.00 1.11 H new ATOM 0 HB3 CYS A 57 -2.486 -3.724 10.927 1.00 1.11 H new ATOM 0 HG CYS A 57 -3.314 -2.906 8.391 1.00 1.23 H new ATOM 880 N ARG A 58 0.005 -4.189 12.476 1.00 1.46 N ATOM 881 CA ARG A 58 1.164 -4.981 12.893 1.00 1.42 C ATOM 882 C ARG A 58 1.084 -6.399 12.332 1.00 1.31 C ATOM 883 O ARG A 58 1.743 -7.304 12.834 1.00 1.74 O ATOM 884 CB ARG A 58 1.295 -4.958 14.427 1.00 1.71 C ATOM 885 CG ARG A 58 2.688 -5.420 14.892 1.00 2.25 C ATOM 886 CD ARG A 58 2.652 -6.726 15.697 1.00 3.68 C ATOM 887 NE ARG A 58 2.151 -6.522 17.064 1.00 4.18 N ATOM 888 CZ ARG A 58 2.053 -7.489 17.985 1.00 5.47 C ATOM 889 NH1 ARG A 58 1.660 -7.197 19.226 1.00 6.29 N ATOM 890 NH2 ARG A 58 2.352 -8.748 17.662 1.00 6.45 N ATOM 0 H ARG A 58 -0.877 -4.700 12.453 1.00 1.46 H new ATOM 0 HA ARG A 58 2.070 -4.536 12.482 1.00 1.42 H new ATOM 0 HB2 ARG A 58 1.107 -3.948 14.792 1.00 1.71 H new ATOM 0 HB3 ARG A 58 0.534 -5.603 14.866 1.00 1.71 H new ATOM 0 HG2 ARG A 58 3.329 -5.555 14.021 1.00 2.25 H new ATOM 0 HG3 ARG A 58 3.139 -4.637 15.501 1.00 2.25 H new ATOM 0 HD2 ARG A 58 2.019 -7.450 15.184 1.00 3.68 H new ATOM 0 HD3 ARG A 58 3.654 -7.153 15.739 1.00 3.68 H new ATOM 0 HE ARG A 58 1.859 -5.581 17.328 1.00 4.18 H new ATOM 0 HH11 ARG A 58 1.433 -6.234 19.476 1.00 6.29 H new ATOM 0 HH12 ARG A 58 1.586 -7.936 19.925 1.00 6.29 H new ATOM 0 HH21 ARG A 58 2.655 -8.973 16.714 1.00 6.45 H new ATOM 0 HH22 ARG A 58 2.278 -9.486 18.363 1.00 6.45 H new ATOM 904 N VAL A 59 0.276 -6.609 11.293 1.00 0.99 N ATOM 905 CA VAL A 59 0.197 -7.904 10.644 1.00 0.92 C ATOM 906 C VAL A 59 1.386 -7.996 9.704 1.00 0.74 C ATOM 907 O VAL A 59 1.714 -7.025 9.016 1.00 0.66 O ATOM 908 CB VAL A 59 -1.129 -8.059 9.879 1.00 0.88 C ATOM 909 CG1 VAL A 59 -1.405 -9.543 9.617 1.00 1.58 C ATOM 910 CG2 VAL A 59 -2.310 -7.477 10.668 1.00 1.38 C ATOM 0 H VAL A 59 -0.330 -5.896 10.888 1.00 0.99 H new ATOM 0 HA VAL A 59 0.224 -8.708 11.379 1.00 0.92 H new ATOM 0 HB VAL A 59 -1.031 -7.513 8.941 1.00 0.88 H new ATOM 0 HG11 VAL A 59 -2.345 -9.648 9.075 1.00 1.58 H new ATOM 0 HG12 VAL A 59 -0.594 -9.964 9.023 1.00 1.58 H new ATOM 0 HG13 VAL A 59 -1.472 -10.074 10.567 1.00 1.58 H new ATOM 0 HG21 VAL A 59 -3.229 -7.605 10.095 1.00 1.38 H new ATOM 0 HG22 VAL A 59 -2.402 -7.996 11.622 1.00 1.38 H new ATOM 0 HG23 VAL A 59 -2.140 -6.415 10.848 1.00 1.38 H new ATOM 920 N ASP A 60 2.048 -9.149 9.694 1.00 0.73 N ATOM 921 CA ASP A 60 3.131 -9.373 8.761 1.00 0.60 C ATOM 922 C ASP A 60 2.547 -9.591 7.368 1.00 0.58 C ATOM 923 O ASP A 60 1.476 -10.182 7.232 1.00 0.74 O ATOM 924 CB ASP A 60 4.000 -10.544 9.211 1.00 0.64 C ATOM 925 CG ASP A 60 5.377 -10.471 8.548 1.00 0.75 C ATOM 926 OD1 ASP A 60 5.529 -9.660 7.604 1.00 1.66 O ATOM 927 OD2 ASP A 60 6.276 -11.186 9.029 1.00 1.71 O ATOM 0 H ASP A 60 1.851 -9.932 10.318 1.00 0.73 H new ATOM 0 HA ASP A 60 3.781 -8.499 8.730 1.00 0.60 H new ATOM 0 HB2 ASP A 60 4.110 -10.528 10.295 1.00 0.64 H new ATOM 0 HB3 ASP A 60 3.515 -11.485 8.954 1.00 0.64 H new ATOM 932 N ILE A 61 3.232 -9.104 6.336 1.00 0.48 N ATOM 933 CA ILE A 61 2.822 -9.275 4.956 1.00 0.47 C ATOM 934 C ILE A 61 3.673 -10.303 4.231 1.00 0.53 C ATOM 935 O ILE A 61 3.261 -10.756 3.169 1.00 0.61 O ATOM 936 CB ILE A 61 2.839 -7.940 4.219 1.00 0.44 C ATOM 937 CG1 ILE A 61 4.270 -7.525 3.872 1.00 0.61 C ATOM 938 CG2 ILE A 61 2.115 -6.889 5.066 1.00 0.38 C ATOM 939 CD1 ILE A 61 4.273 -6.135 3.254 1.00 0.46 C ATOM 0 H ILE A 61 4.097 -8.574 6.442 1.00 0.48 H new ATOM 0 HA ILE A 61 1.800 -9.654 4.966 1.00 0.47 H new ATOM 0 HB ILE A 61 2.310 -8.036 3.271 1.00 0.44 H new ATOM 0 HG12 ILE A 61 4.888 -7.534 4.770 1.00 0.61 H new ATOM 0 HG13 ILE A 61 4.707 -8.242 3.177 1.00 0.61 H new ATOM 0 HG21 ILE A 61 2.124 -5.932 4.544 1.00 0.38 H new ATOM 0 HG22 ILE A 61 1.084 -7.202 5.232 1.00 0.38 H new ATOM 0 HG23 ILE A 61 2.621 -6.784 6.026 1.00 0.38 H new ATOM 0 HD11 ILE A 61 5.296 -5.847 3.010 1.00 0.46 H new ATOM 0 HD12 ILE A 61 3.671 -6.139 2.345 1.00 0.46 H new ATOM 0 HD13 ILE A 61 3.855 -5.421 3.963 1.00 0.46 H new ATOM 951 N GLU A 62 4.851 -10.624 4.779 1.00 0.53 N ATOM 952 CA GLU A 62 5.811 -11.565 4.215 1.00 0.58 C ATOM 953 C GLU A 62 5.105 -12.797 3.655 1.00 0.66 C ATOM 954 O GLU A 62 5.080 -12.996 2.442 1.00 2.24 O ATOM 955 CB GLU A 62 6.834 -11.924 5.302 1.00 0.77 C ATOM 956 CG GLU A 62 7.911 -12.882 4.788 1.00 1.17 C ATOM 957 CD GLU A 62 8.977 -13.117 5.857 1.00 1.71 C ATOM 958 OE1 GLU A 62 9.920 -12.290 5.889 1.00 2.25 O ATOM 959 OE2 GLU A 62 8.825 -14.093 6.623 1.00 2.94 O ATOM 0 H GLU A 62 5.168 -10.218 5.659 1.00 0.53 H new ATOM 0 HA GLU A 62 6.335 -11.109 3.375 1.00 0.58 H new ATOM 0 HB2 GLU A 62 7.306 -11.013 5.670 1.00 0.77 H new ATOM 0 HB3 GLU A 62 6.319 -12.379 6.148 1.00 0.77 H new ATOM 0 HG2 GLU A 62 7.456 -13.831 4.506 1.00 1.17 H new ATOM 0 HG3 GLU A 62 8.373 -12.471 3.891 1.00 1.17 H new