USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=10 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 35 CYS SG : rot -130:sc= -11.3! USER MOD Set 1.2: A 37 HIS : no HE2:sc= 0.23 K(o=-11,f=-13) USER MOD Set 2.1: A 17 CYS SG : rot 151:sc= 0.824 USER MOD Set 2.2: A 20 CYS SG : rot 82:sc= -8.23! USER MOD Set 2.3: A 40 HIS : no HD1:sc= -0.388 K(o=-16,f=-24!) USER MOD Set 2.4: A 43 CYS SG : rot -113:sc= -8.43! USER MOD Single : A 16 LYS NZ :NH3+ -143:sc= 0.705 (180deg=-0.0859) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 70:sc= 0.0501 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= 0.302 X(o=0.3,f=0) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 THR OG1 : rot 89:sc= 0.772 USER MOD Single : A 51 ASN : amide:sc= 0.531 K(o=0.53,f=0) USER MOD Single : A 52 LYS NZ :NH3+ -116:sc= 1.05 (180deg=-0.96) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 200 N GLU A 15 -9.871 4.896 -3.759 1.00 1.22 N ATOM 201 CA GLU A 15 -8.626 4.161 -3.914 1.00 1.10 C ATOM 202 C GLU A 15 -7.429 5.103 -3.744 1.00 0.98 C ATOM 203 O GLU A 15 -7.138 5.935 -4.604 1.00 1.00 O ATOM 204 CB GLU A 15 -8.629 3.448 -5.276 1.00 1.16 C ATOM 205 CG GLU A 15 -9.141 4.332 -6.420 1.00 1.95 C ATOM 206 CD GLU A 15 -9.025 3.603 -7.760 1.00 2.43 C ATOM 207 OE1 GLU A 15 -7.873 3.382 -8.195 1.00 2.94 O ATOM 208 OE2 GLU A 15 -10.085 3.249 -8.322 1.00 3.04 O ATOM 0 HA GLU A 15 -8.536 3.400 -3.139 1.00 1.10 H new ATOM 0 HB2 GLU A 15 -7.617 3.116 -5.507 1.00 1.16 H new ATOM 0 HB3 GLU A 15 -9.250 2.555 -5.210 1.00 1.16 H new ATOM 0 HG2 GLU A 15 -10.180 4.605 -6.238 1.00 1.95 H new ATOM 0 HG3 GLU A 15 -8.569 5.259 -6.454 1.00 1.95 H new ATOM 215 N LYS A 16 -6.713 4.986 -2.622 1.00 1.00 N ATOM 216 CA LYS A 16 -5.573 5.835 -2.337 1.00 0.93 C ATOM 217 C LYS A 16 -4.432 5.004 -1.786 1.00 0.94 C ATOM 218 O LYS A 16 -4.640 4.077 -1.006 1.00 1.15 O ATOM 219 CB LYS A 16 -5.979 6.928 -1.344 1.00 1.01 C ATOM 220 CG LYS A 16 -5.251 8.198 -1.754 1.00 2.17 C ATOM 221 CD LYS A 16 -5.419 9.346 -0.768 1.00 2.04 C ATOM 222 CE LYS A 16 -5.201 10.661 -1.512 1.00 2.34 C ATOM 223 NZ LYS A 16 -5.158 11.807 -0.591 1.00 2.85 N ATOM 0 H LYS A 16 -6.913 4.300 -1.894 1.00 1.00 H new ATOM 0 HA LYS A 16 -5.236 6.310 -3.258 1.00 0.93 H new ATOM 0 HB2 LYS A 16 -7.058 7.081 -1.359 1.00 1.01 H new ATOM 0 HB3 LYS A 16 -5.712 6.642 -0.327 1.00 1.01 H new ATOM 0 HG2 LYS A 16 -4.189 7.978 -1.864 1.00 2.17 H new ATOM 0 HG3 LYS A 16 -5.614 8.515 -2.732 1.00 2.17 H new ATOM 0 HD2 LYS A 16 -6.415 9.322 -0.325 1.00 2.04 H new ATOM 0 HD3 LYS A 16 -4.704 9.251 0.049 1.00 2.04 H new ATOM 0 HE2 LYS A 16 -4.268 10.611 -2.074 1.00 2.34 H new ATOM 0 HE3 LYS A 16 -6.002 10.806 -2.236 1.00 2.34 H new ATOM 0 HZ1 LYS A 16 -5.620 12.626 -1.034 1.00 2.85 H new ATOM 0 HZ2 LYS A 16 -5.655 11.564 0.290 1.00 2.85 H new ATOM 0 HZ3 LYS A 16 -4.168 12.043 -0.376 1.00 2.85 H new ATOM 237 N CYS A 17 -3.217 5.363 -2.183 1.00 0.78 N ATOM 238 CA CYS A 17 -2.003 4.777 -1.653 1.00 0.77 C ATOM 239 C CYS A 17 -1.761 5.434 -0.297 1.00 0.78 C ATOM 240 O CYS A 17 -1.439 6.618 -0.249 1.00 0.86 O ATOM 241 CB CYS A 17 -0.870 5.149 -2.615 1.00 0.72 C ATOM 242 SG CYS A 17 0.711 4.405 -2.130 1.00 0.74 S ATOM 0 H CYS A 17 -3.051 6.078 -2.891 1.00 0.78 H new ATOM 0 HA CYS A 17 -2.063 3.694 -1.547 1.00 0.77 H new ATOM 0 HB2 CYS A 17 -1.129 4.823 -3.622 1.00 0.72 H new ATOM 0 HB3 CYS A 17 -0.765 6.233 -2.648 1.00 0.72 H new ATOM 0 HG CYS A 17 1.436 4.198 -3.189 1.00 0.74 H new ATOM 247 N THR A 18 -1.868 4.685 0.802 1.00 0.79 N ATOM 248 CA THR A 18 -1.623 5.249 2.128 1.00 0.82 C ATOM 249 C THR A 18 -0.184 5.775 2.256 1.00 0.81 C ATOM 250 O THR A 18 0.086 6.651 3.068 1.00 0.92 O ATOM 251 CB THR A 18 -2.007 4.237 3.221 1.00 0.85 C ATOM 252 OG1 THR A 18 -2.580 4.909 4.318 1.00 1.10 O ATOM 253 CG2 THR A 18 -0.828 3.409 3.731 1.00 0.71 C ATOM 0 H THR A 18 -2.120 3.697 0.800 1.00 0.79 H new ATOM 0 HA THR A 18 -2.266 6.118 2.268 1.00 0.82 H new ATOM 0 HB THR A 18 -2.716 3.552 2.757 1.00 0.85 H new ATOM 0 HG1 THR A 18 -2.824 4.258 5.009 1.00 1.10 H new ATOM 0 HG21 THR A 18 -1.174 2.718 4.499 1.00 0.71 H new ATOM 0 HG22 THR A 18 -0.395 2.846 2.905 1.00 0.71 H new ATOM 0 HG23 THR A 18 -0.073 4.072 4.153 1.00 0.71 H new ATOM 261 N ILE A 19 0.757 5.239 1.473 1.00 0.73 N ATOM 262 CA ILE A 19 2.159 5.602 1.559 1.00 0.75 C ATOM 263 C ILE A 19 2.395 6.950 0.871 1.00 0.84 C ATOM 264 O ILE A 19 2.957 7.855 1.478 1.00 0.92 O ATOM 265 CB ILE A 19 2.985 4.457 0.964 1.00 0.64 C ATOM 266 CG1 ILE A 19 2.939 3.247 1.911 1.00 0.60 C ATOM 267 CG2 ILE A 19 4.431 4.896 0.746 1.00 0.68 C ATOM 268 CD1 ILE A 19 3.191 1.952 1.144 1.00 0.48 C ATOM 0 H ILE A 19 0.558 4.537 0.760 1.00 0.73 H new ATOM 0 HA ILE A 19 2.474 5.738 2.594 1.00 0.75 H new ATOM 0 HB ILE A 19 2.562 4.179 -0.001 1.00 0.64 H new ATOM 0 HG12 ILE A 19 3.688 3.363 2.694 1.00 0.60 H new ATOM 0 HG13 ILE A 19 1.968 3.201 2.403 1.00 0.60 H new ATOM 0 HG21 ILE A 19 5.002 4.070 0.323 1.00 0.68 H new ATOM 0 HG22 ILE A 19 4.455 5.742 0.060 1.00 0.68 H new ATOM 0 HG23 ILE A 19 4.870 5.190 1.700 1.00 0.68 H new ATOM 0 HD11 ILE A 19 3.154 1.108 1.833 1.00 0.48 H new ATOM 0 HD12 ILE A 19 2.426 1.828 0.377 1.00 0.48 H new ATOM 0 HD13 ILE A 19 4.173 1.993 0.673 1.00 0.48 H new ATOM 280 N CYS A 20 1.992 7.093 -0.399 1.00 0.83 N ATOM 281 CA CYS A 20 2.181 8.351 -1.125 1.00 0.90 C ATOM 282 C CYS A 20 1.144 9.391 -0.684 1.00 0.81 C ATOM 283 O CYS A 20 1.268 10.559 -1.036 1.00 0.75 O ATOM 284 CB CYS A 20 1.981 8.154 -2.635 1.00 1.12 C ATOM 285 SG CYS A 20 3.108 6.921 -3.330 1.00 1.26 S ATOM 0 H CYS A 20 1.537 6.358 -0.939 1.00 0.83 H new ATOM 0 HA CYS A 20 3.195 8.686 -0.908 1.00 0.90 H new ATOM 0 HB2 CYS A 20 0.952 7.848 -2.825 1.00 1.12 H new ATOM 0 HB3 CYS A 20 2.130 9.106 -3.145 1.00 1.12 H new ATOM 0 HG CYS A 20 2.629 5.730 -3.125 1.00 1.26 H new ATOM 290 N LEU A 21 0.079 8.948 -0.010 1.00 0.90 N ATOM 291 CA LEU A 21 -1.131 9.706 0.280 1.00 0.97 C ATOM 292 C LEU A 21 -1.733 10.345 -0.977 1.00 1.01 C ATOM 293 O LEU A 21 -2.428 11.359 -0.893 1.00 1.18 O ATOM 294 CB LEU A 21 -0.854 10.694 1.420 1.00 1.04 C ATOM 295 CG LEU A 21 -0.452 9.950 2.706 1.00 1.04 C ATOM 296 CD1 LEU A 21 0.165 10.933 3.692 1.00 1.14 C ATOM 297 CD2 LEU A 21 -1.658 9.268 3.359 1.00 1.04 C ATOM 0 H LEU A 21 0.040 8.001 0.366 1.00 0.90 H new ATOM 0 HA LEU A 21 -1.909 9.026 0.627 1.00 0.97 H new ATOM 0 HB2 LEU A 21 -0.058 11.379 1.128 1.00 1.04 H new ATOM 0 HB3 LEU A 21 -1.742 11.298 1.607 1.00 1.04 H new ATOM 0 HG LEU A 21 0.272 9.181 2.438 1.00 1.04 H new ATOM 0 HD11 LEU A 21 0.449 10.405 4.602 1.00 1.14 H new ATOM 0 HD12 LEU A 21 1.049 11.389 3.246 1.00 1.14 H new ATOM 0 HD13 LEU A 21 -0.561 11.709 3.934 1.00 1.14 H new ATOM 0 HD21 LEU A 21 -1.338 8.752 4.264 1.00 1.04 H new ATOM 0 HD22 LEU A 21 -2.406 10.018 3.614 1.00 1.04 H new ATOM 0 HD23 LEU A 21 -2.089 8.547 2.664 1.00 1.04 H new ATOM 309 N SER A 22 -1.579 9.680 -2.126 1.00 0.97 N ATOM 310 CA SER A 22 -2.046 10.145 -3.426 1.00 1.02 C ATOM 311 C SER A 22 -2.936 9.079 -4.056 1.00 1.03 C ATOM 312 O SER A 22 -2.729 7.884 -3.830 1.00 1.02 O ATOM 313 CB SER A 22 -0.854 10.465 -4.328 1.00 1.02 C ATOM 314 OG SER A 22 -0.156 11.564 -3.789 1.00 1.42 O ATOM 0 H SER A 22 -1.110 8.775 -2.173 1.00 0.97 H new ATOM 0 HA SER A 22 -2.629 11.058 -3.300 1.00 1.02 H new ATOM 0 HB2 SER A 22 -0.195 9.600 -4.403 1.00 1.02 H new ATOM 0 HB3 SER A 22 -1.196 10.694 -5.337 1.00 1.02 H new ATOM 0 HG SER A 22 0.297 11.291 -2.964 1.00 1.42 H new ATOM 320 N ILE A 23 -3.945 9.529 -4.803 1.00 1.07 N ATOM 321 CA ILE A 23 -4.918 8.699 -5.489 1.00 1.08 C ATOM 322 C ILE A 23 -4.202 7.785 -6.473 1.00 0.97 C ATOM 323 O ILE A 23 -3.136 8.116 -6.993 1.00 1.02 O ATOM 324 CB ILE A 23 -5.931 9.628 -6.185 1.00 1.26 C ATOM 325 CG1 ILE A 23 -6.871 10.312 -5.174 1.00 1.43 C ATOM 326 CG2 ILE A 23 -6.727 8.955 -7.302 1.00 1.36 C ATOM 327 CD1 ILE A 23 -7.976 9.400 -4.626 1.00 2.11 C ATOM 0 H ILE A 23 -4.107 10.525 -4.948 1.00 1.07 H new ATOM 0 HA ILE A 23 -5.457 8.058 -4.791 1.00 1.08 H new ATOM 0 HB ILE A 23 -5.325 10.395 -6.667 1.00 1.26 H new ATOM 0 HG12 ILE A 23 -6.278 10.687 -4.340 1.00 1.43 H new ATOM 0 HG13 ILE A 23 -7.332 11.177 -5.651 1.00 1.43 H new ATOM 0 HG21 ILE A 23 -7.418 9.675 -7.741 1.00 1.36 H new ATOM 0 HG22 ILE A 23 -6.043 8.594 -8.070 1.00 1.36 H new ATOM 0 HG23 ILE A 23 -7.289 8.116 -6.893 1.00 1.36 H new ATOM 0 HD11 ILE A 23 -8.593 9.958 -3.922 1.00 2.11 H new ATOM 0 HD12 ILE A 23 -8.596 9.045 -5.449 1.00 2.11 H new ATOM 0 HD13 ILE A 23 -7.525 8.548 -4.117 1.00 2.11 H new ATOM 339 N LEU A 24 -4.821 6.632 -6.699 1.00 0.87 N ATOM 340 CA LEU A 24 -4.421 5.637 -7.668 1.00 0.83 C ATOM 341 C LEU A 24 -5.250 5.795 -8.938 1.00 0.91 C ATOM 342 O LEU A 24 -6.121 6.657 -9.017 1.00 1.10 O ATOM 343 CB LEU A 24 -4.704 4.267 -7.054 1.00 0.76 C ATOM 344 CG LEU A 24 -3.983 4.089 -5.717 1.00 0.73 C ATOM 345 CD1 LEU A 24 -4.464 2.812 -5.071 1.00 0.76 C ATOM 346 CD2 LEU A 24 -2.482 4.004 -5.924 1.00 0.66 C ATOM 0 H LEU A 24 -5.657 6.359 -6.182 1.00 0.87 H new ATOM 0 HA LEU A 24 -3.366 5.747 -7.919 1.00 0.83 H new ATOM 0 HB2 LEU A 24 -5.778 4.148 -6.908 1.00 0.76 H new ATOM 0 HB3 LEU A 24 -4.388 3.486 -7.745 1.00 0.76 H new ATOM 0 HG LEU A 24 -4.200 4.947 -5.081 1.00 0.73 H new ATOM 0 HD11 LEU A 24 -3.957 2.674 -4.116 1.00 0.76 H new ATOM 0 HD12 LEU A 24 -5.540 2.871 -4.905 1.00 0.76 H new ATOM 0 HD13 LEU A 24 -4.243 1.968 -5.725 1.00 0.76 H new ATOM 0 HD21 LEU A 24 -1.988 3.878 -4.960 1.00 0.66 H new ATOM 0 HD22 LEU A 24 -2.251 3.153 -6.565 1.00 0.66 H new ATOM 0 HD23 LEU A 24 -2.127 4.920 -6.396 1.00 0.66 H new ATOM 358 N GLU A 25 -5.043 4.930 -9.921 1.00 1.00 N ATOM 359 CA GLU A 25 -5.970 4.846 -11.042 1.00 1.12 C ATOM 360 C GLU A 25 -6.250 3.395 -11.436 1.00 1.19 C ATOM 361 O GLU A 25 -5.561 2.462 -11.014 1.00 1.26 O ATOM 362 CB GLU A 25 -5.487 5.688 -12.234 1.00 1.10 C ATOM 363 CG GLU A 25 -4.260 5.092 -12.938 1.00 1.10 C ATOM 364 CD GLU A 25 -3.839 5.890 -14.178 1.00 1.21 C ATOM 365 OE1 GLU A 25 -3.055 5.332 -14.978 1.00 2.18 O ATOM 366 OE2 GLU A 25 -4.293 7.049 -14.319 1.00 1.40 O ATOM 0 H GLU A 25 -4.254 4.285 -9.967 1.00 1.00 H new ATOM 0 HA GLU A 25 -6.919 5.271 -10.716 1.00 1.12 H new ATOM 0 HB2 GLU A 25 -6.299 5.786 -12.954 1.00 1.10 H new ATOM 0 HB3 GLU A 25 -5.246 6.693 -11.887 1.00 1.10 H new ATOM 0 HG2 GLU A 25 -3.427 5.054 -12.236 1.00 1.10 H new ATOM 0 HG3 GLU A 25 -4.478 4.065 -13.230 1.00 1.10 H new ATOM 373 N GLU A 26 -7.272 3.202 -12.273 1.00 1.21 N ATOM 374 CA GLU A 26 -7.717 1.878 -12.658 1.00 1.19 C ATOM 375 C GLU A 26 -6.644 1.172 -13.485 1.00 1.21 C ATOM 376 O GLU A 26 -6.367 1.554 -14.619 1.00 1.41 O ATOM 377 CB GLU A 26 -9.051 1.971 -13.416 1.00 1.35 C ATOM 378 CG GLU A 26 -9.562 0.578 -13.813 1.00 1.38 C ATOM 379 CD GLU A 26 -10.965 0.621 -14.425 1.00 1.87 C ATOM 380 OE1 GLU A 26 -11.812 -0.182 -13.974 1.00 2.50 O ATOM 381 OE2 GLU A 26 -11.172 1.436 -15.352 1.00 3.13 O ATOM 0 H GLU A 26 -7.806 3.961 -12.696 1.00 1.21 H new ATOM 0 HA GLU A 26 -7.882 1.281 -11.761 1.00 1.19 H new ATOM 0 HB2 GLU A 26 -9.793 2.469 -12.792 1.00 1.35 H new ATOM 0 HB3 GLU A 26 -8.923 2.583 -14.309 1.00 1.35 H new ATOM 0 HG2 GLU A 26 -8.871 0.131 -14.528 1.00 1.38 H new ATOM 0 HG3 GLU A 26 -9.572 -0.066 -12.934 1.00 1.38 H new ATOM 388 N GLY A 27 -6.054 0.116 -12.921 1.00 1.23 N ATOM 389 CA GLY A 27 -5.073 -0.698 -13.622 1.00 1.40 C ATOM 390 C GLY A 27 -3.650 -0.180 -13.434 1.00 1.23 C ATOM 391 O GLY A 27 -2.745 -0.637 -14.128 1.00 1.45 O ATOM 0 H GLY A 27 -6.246 -0.194 -11.968 1.00 1.23 H new ATOM 0 HA2 GLY A 27 -5.134 -1.725 -13.263 1.00 1.40 H new ATOM 0 HA3 GLY A 27 -5.313 -0.717 -14.685 1.00 1.40 H new ATOM 395 N GLU A 28 -3.436 0.751 -12.502 1.00 1.00 N ATOM 396 CA GLU A 28 -2.110 1.231 -12.165 1.00 0.87 C ATOM 397 C GLU A 28 -1.305 0.113 -11.502 1.00 0.73 C ATOM 398 O GLU A 28 -1.849 -0.889 -11.035 1.00 0.73 O ATOM 399 CB GLU A 28 -2.257 2.418 -11.208 1.00 0.86 C ATOM 400 CG GLU A 28 -1.046 3.357 -11.182 1.00 1.07 C ATOM 401 CD GLU A 28 -1.212 4.469 -10.144 1.00 1.30 C ATOM 402 OE1 GLU A 28 -0.346 5.371 -10.105 1.00 2.38 O ATOM 403 OE2 GLU A 28 -2.142 4.379 -9.314 1.00 2.50 O ATOM 0 H GLU A 28 -4.183 1.189 -11.964 1.00 1.00 H new ATOM 0 HA GLU A 28 -1.582 1.544 -13.066 1.00 0.87 H new ATOM 0 HB2 GLU A 28 -3.141 2.990 -11.490 1.00 0.86 H new ATOM 0 HB3 GLU A 28 -2.431 2.039 -10.201 1.00 0.86 H new ATOM 0 HG2 GLU A 28 -0.146 2.784 -10.960 1.00 1.07 H new ATOM 0 HG3 GLU A 28 -0.907 3.799 -12.169 1.00 1.07 H new ATOM 410 N ASP A 29 0.004 0.309 -11.410 1.00 0.70 N ATOM 411 CA ASP A 29 0.893 -0.574 -10.680 1.00 0.61 C ATOM 412 C ASP A 29 0.538 -0.511 -9.196 1.00 0.49 C ATOM 413 O ASP A 29 0.886 0.440 -8.491 1.00 0.49 O ATOM 414 CB ASP A 29 2.351 -0.157 -10.884 1.00 0.70 C ATOM 415 CG ASP A 29 2.734 -0.065 -12.357 1.00 1.44 C ATOM 416 OD1 ASP A 29 2.348 0.954 -12.971 1.00 2.31 O ATOM 417 OD2 ASP A 29 3.397 -1.009 -12.838 1.00 2.29 O ATOM 0 H ASP A 29 0.481 1.097 -11.848 1.00 0.70 H new ATOM 0 HA ASP A 29 0.774 -1.592 -11.050 1.00 0.61 H new ATOM 0 HB2 ASP A 29 2.519 0.809 -10.408 1.00 0.70 H new ATOM 0 HB3 ASP A 29 3.003 -0.875 -10.387 1.00 0.70 H new ATOM 422 N VAL A 30 -0.131 -1.544 -8.694 1.00 0.50 N ATOM 423 CA VAL A 30 -0.579 -1.618 -7.320 1.00 0.48 C ATOM 424 C VAL A 30 -0.222 -2.994 -6.790 1.00 0.46 C ATOM 425 O VAL A 30 0.312 -3.835 -7.519 1.00 0.69 O ATOM 426 CB VAL A 30 -2.080 -1.286 -7.198 1.00 0.67 C ATOM 427 CG1 VAL A 30 -2.354 0.161 -7.617 1.00 0.72 C ATOM 428 CG2 VAL A 30 -2.974 -2.234 -8.006 1.00 0.85 C ATOM 0 H VAL A 30 -0.378 -2.365 -9.246 1.00 0.50 H new ATOM 0 HA VAL A 30 -0.077 -0.867 -6.709 1.00 0.48 H new ATOM 0 HB VAL A 30 -2.333 -1.419 -6.146 1.00 0.67 H new ATOM 0 HG11 VAL A 30 -3.419 0.372 -7.522 1.00 0.72 H new ATOM 0 HG12 VAL A 30 -1.792 0.839 -6.974 1.00 0.72 H new ATOM 0 HG13 VAL A 30 -2.046 0.304 -8.653 1.00 0.72 H new ATOM 0 HG21 VAL A 30 -4.018 -1.947 -7.878 1.00 0.85 H new ATOM 0 HG22 VAL A 30 -2.708 -2.174 -9.061 1.00 0.85 H new ATOM 0 HG23 VAL A 30 -2.833 -3.256 -7.654 1.00 0.85 H new ATOM 438 N ARG A 31 -0.478 -3.214 -5.507 1.00 0.45 N ATOM 439 CA ARG A 31 -0.194 -4.443 -4.803 1.00 0.40 C ATOM 440 C ARG A 31 -1.215 -4.551 -3.681 1.00 0.41 C ATOM 441 O ARG A 31 -1.823 -3.554 -3.284 1.00 0.54 O ATOM 442 CB ARG A 31 1.232 -4.383 -4.230 1.00 0.52 C ATOM 443 CG ARG A 31 2.299 -5.019 -5.131 1.00 0.76 C ATOM 444 CD ARG A 31 2.530 -6.506 -4.826 1.00 1.07 C ATOM 445 NE ARG A 31 3.273 -6.713 -3.570 1.00 2.04 N ATOM 446 CZ ARG A 31 4.570 -6.422 -3.374 1.00 2.98 C ATOM 447 NH1 ARG A 31 5.127 -6.618 -2.179 1.00 4.40 N ATOM 448 NH2 ARG A 31 5.313 -5.933 -4.365 1.00 3.80 N ATOM 0 H ARG A 31 -0.907 -2.507 -4.910 1.00 0.45 H new ATOM 0 HA ARG A 31 -0.257 -5.309 -5.462 1.00 0.40 H new ATOM 0 HB2 ARG A 31 1.497 -3.341 -4.053 1.00 0.52 H new ATOM 0 HB3 ARG A 31 1.244 -4.884 -3.262 1.00 0.52 H new ATOM 0 HG2 ARG A 31 1.999 -4.909 -6.173 1.00 0.76 H new ATOM 0 HG3 ARG A 31 3.238 -4.479 -5.011 1.00 0.76 H new ATOM 0 HD2 ARG A 31 1.568 -7.015 -4.764 1.00 1.07 H new ATOM 0 HD3 ARG A 31 3.080 -6.962 -5.650 1.00 1.07 H new ATOM 0 HE ARG A 31 2.759 -7.111 -2.784 1.00 2.04 H new ATOM 0 HH11 ARG A 31 4.568 -6.990 -1.411 1.00 4.40 H new ATOM 0 HH12 ARG A 31 6.112 -6.396 -2.033 1.00 4.40 H new ATOM 0 HH21 ARG A 31 4.898 -5.776 -5.284 1.00 3.80 H new ATOM 0 HH22 ARG A 31 6.297 -5.715 -4.205 1.00 3.80 H new ATOM 462 N ARG A 32 -1.373 -5.755 -3.135 1.00 0.46 N ATOM 463 CA ARG A 32 -2.311 -6.028 -2.062 1.00 0.50 C ATOM 464 C ARG A 32 -1.511 -6.733 -0.981 1.00 0.48 C ATOM 465 O ARG A 32 -0.644 -7.543 -1.300 1.00 0.71 O ATOM 466 CB ARG A 32 -3.454 -6.895 -2.621 1.00 0.66 C ATOM 467 CG ARG A 32 -4.798 -6.764 -1.892 1.00 1.25 C ATOM 468 CD ARG A 32 -4.764 -7.191 -0.420 1.00 0.69 C ATOM 469 NE ARG A 32 -6.013 -7.866 -0.020 1.00 1.57 N ATOM 470 CZ ARG A 32 -6.230 -9.189 -0.046 1.00 2.68 C ATOM 471 NH1 ARG A 32 -7.389 -9.686 0.391 1.00 3.41 N ATOM 472 NH2 ARG A 32 -5.294 -10.018 -0.512 1.00 3.67 N ATOM 0 H ARG A 32 -0.844 -6.575 -3.433 1.00 0.46 H new ATOM 0 HA ARG A 32 -2.771 -5.132 -1.645 1.00 0.50 H new ATOM 0 HB2 ARG A 32 -3.602 -6.638 -3.670 1.00 0.66 H new ATOM 0 HB3 ARG A 32 -3.144 -7.939 -2.590 1.00 0.66 H new ATOM 0 HG2 ARG A 32 -5.129 -5.727 -1.949 1.00 1.25 H new ATOM 0 HG3 ARG A 32 -5.541 -7.365 -2.415 1.00 1.25 H new ATOM 0 HD2 ARG A 32 -3.919 -7.860 -0.254 1.00 0.69 H new ATOM 0 HD3 ARG A 32 -4.606 -6.315 0.210 1.00 0.69 H new ATOM 0 HE ARG A 32 -6.778 -7.275 0.305 1.00 1.57 H new ATOM 0 HH11 ARG A 32 -8.111 -9.059 0.745 1.00 3.41 H new ATOM 0 HH12 ARG A 32 -7.552 -10.693 0.370 1.00 3.41 H new ATOM 0 HH21 ARG A 32 -4.407 -9.646 -0.851 1.00 3.67 H new ATOM 0 HH22 ARG A 32 -5.466 -11.023 -0.529 1.00 3.67 H new ATOM 486 N LEU A 33 -1.792 -6.425 0.280 1.00 0.42 N ATOM 487 CA LEU A 33 -1.108 -6.976 1.433 1.00 0.39 C ATOM 488 C LEU A 33 -2.128 -7.689 2.309 1.00 0.39 C ATOM 489 O LEU A 33 -3.317 -7.380 2.221 1.00 0.44 O ATOM 490 CB LEU A 33 -0.314 -5.875 2.157 1.00 0.38 C ATOM 491 CG LEU A 33 -0.953 -4.477 2.116 1.00 0.51 C ATOM 492 CD1 LEU A 33 -0.583 -3.761 3.414 1.00 0.65 C ATOM 493 CD2 LEU A 33 -0.447 -3.640 0.941 1.00 0.83 C ATOM 0 H LEU A 33 -2.527 -5.763 0.531 1.00 0.42 H new ATOM 0 HA LEU A 33 -0.367 -7.718 1.136 1.00 0.39 H new ATOM 0 HB2 LEU A 33 -0.184 -6.168 3.199 1.00 0.38 H new ATOM 0 HB3 LEU A 33 0.681 -5.816 1.716 1.00 0.38 H new ATOM 0 HG LEU A 33 -2.030 -4.594 1.999 1.00 0.51 H new ATOM 0 HD11 LEU A 33 -1.022 -2.763 3.417 1.00 0.65 H new ATOM 0 HD12 LEU A 33 -0.964 -4.328 4.264 1.00 0.65 H new ATOM 0 HD13 LEU A 33 0.501 -3.680 3.489 1.00 0.65 H new ATOM 0 HD21 LEU A 33 -0.928 -2.662 0.957 1.00 0.83 H new ATOM 0 HD22 LEU A 33 0.633 -3.514 1.022 1.00 0.83 H new ATOM 0 HD23 LEU A 33 -0.684 -4.146 0.005 1.00 0.83 H new ATOM 505 N PRO A 34 -1.690 -8.672 3.111 1.00 0.40 N ATOM 506 CA PRO A 34 -2.590 -9.607 3.768 1.00 0.49 C ATOM 507 C PRO A 34 -3.480 -8.885 4.770 1.00 0.56 C ATOM 508 O PRO A 34 -4.649 -9.234 4.901 1.00 0.64 O ATOM 509 CB PRO A 34 -1.710 -10.673 4.418 1.00 0.59 C ATOM 510 CG PRO A 34 -0.353 -9.992 4.573 1.00 0.51 C ATOM 511 CD PRO A 34 -0.303 -8.961 3.448 1.00 0.41 C ATOM 0 HA PRO A 34 -3.273 -10.076 3.060 1.00 0.49 H new ATOM 0 HB2 PRO A 34 -2.111 -10.987 5.382 1.00 0.59 H new ATOM 0 HB3 PRO A 34 -1.639 -11.565 3.796 1.00 0.59 H new ATOM 0 HG2 PRO A 34 -0.258 -9.517 5.549 1.00 0.51 H new ATOM 0 HG3 PRO A 34 0.462 -10.711 4.488 1.00 0.51 H new ATOM 0 HD2 PRO A 34 0.218 -8.058 3.768 1.00 0.41 H new ATOM 0 HD3 PRO A 34 0.236 -9.351 2.584 1.00 0.41 H new ATOM 519 N CYS A 35 -2.976 -7.816 5.395 1.00 0.62 N ATOM 520 CA CYS A 35 -3.822 -6.866 6.093 1.00 0.67 C ATOM 521 C CYS A 35 -4.330 -5.862 5.052 1.00 0.87 C ATOM 522 O CYS A 35 -3.953 -4.671 5.084 1.00 1.67 O ATOM 523 CB CYS A 35 -3.030 -6.230 7.237 1.00 1.08 C ATOM 524 SG CYS A 35 -3.933 -4.796 7.869 1.00 1.78 S ATOM 0 H CYS A 35 -1.981 -7.594 5.427 1.00 0.62 H new ATOM 0 HA CYS A 35 -4.689 -7.335 6.558 1.00 0.67 H new ATOM 0 HB2 CYS A 35 -2.875 -6.957 8.035 1.00 1.08 H new ATOM 0 HB3 CYS A 35 -2.044 -5.927 6.886 1.00 1.08 H new ATOM 0 HG CYS A 35 -3.133 -3.773 7.932 1.00 1.78 H new ATOM 529 N MET A 36 -5.163 -6.420 4.159 1.00 0.61 N ATOM 530 CA MET A 36 -6.192 -5.917 3.269 1.00 0.68 C ATOM 531 C MET A 36 -6.078 -4.432 3.077 1.00 0.70 C ATOM 532 O MET A 36 -6.957 -3.649 3.421 1.00 1.24 O ATOM 533 CB MET A 36 -7.594 -6.364 3.709 1.00 0.86 C ATOM 534 CG MET A 36 -7.688 -7.896 3.689 1.00 2.13 C ATOM 535 SD MET A 36 -9.357 -8.564 3.437 1.00 2.87 S ATOM 536 CE MET A 36 -10.147 -8.068 4.992 1.00 3.58 C ATOM 0 H MET A 36 -5.103 -7.431 4.035 1.00 0.61 H new ATOM 0 HA MET A 36 -6.030 -6.363 2.288 1.00 0.68 H new ATOM 0 HB2 MET A 36 -7.805 -5.992 4.711 1.00 0.86 H new ATOM 0 HB3 MET A 36 -8.346 -5.937 3.045 1.00 0.86 H new ATOM 0 HG2 MET A 36 -7.040 -8.274 2.898 1.00 2.13 H new ATOM 0 HG3 MET A 36 -7.298 -8.280 4.632 1.00 2.13 H new ATOM 0 HE1 MET A 36 -11.184 -8.405 4.997 1.00 3.58 H new ATOM 0 HE2 MET A 36 -9.615 -8.518 5.830 1.00 3.58 H new ATOM 0 HE3 MET A 36 -10.118 -6.982 5.085 1.00 3.58 H new ATOM 546 N HIS A 37 -4.970 -4.080 2.449 1.00 0.61 N ATOM 547 CA HIS A 37 -4.723 -2.730 2.029 1.00 0.59 C ATOM 548 C HIS A 37 -4.211 -2.786 0.593 1.00 0.60 C ATOM 549 O HIS A 37 -3.722 -3.829 0.147 1.00 0.99 O ATOM 550 CB HIS A 37 -3.749 -2.074 3.011 1.00 0.62 C ATOM 551 CG HIS A 37 -4.394 -1.421 4.213 1.00 0.72 C ATOM 552 ND1 HIS A 37 -4.271 -1.833 5.546 1.00 0.93 N ATOM 553 CD2 HIS A 37 -5.072 -0.237 4.178 1.00 0.88 C ATOM 554 CE1 HIS A 37 -4.857 -0.880 6.282 1.00 1.06 C ATOM 555 NE2 HIS A 37 -5.363 0.084 5.487 1.00 1.06 N ATOM 0 H HIS A 37 -4.220 -4.732 2.220 1.00 0.61 H new ATOM 0 HA HIS A 37 -5.622 -2.113 2.037 1.00 0.59 H new ATOM 0 HB2 HIS A 37 -3.046 -2.830 3.361 1.00 0.62 H new ATOM 0 HB3 HIS A 37 -3.169 -1.322 2.476 1.00 0.62 H new ATOM 0 HD1 HIS A 37 -3.826 -2.685 5.887 1.00 0.93 H new ATOM 0 HD2 HIS A 37 -5.330 0.335 3.299 1.00 0.88 H new ATOM 0 HE1 HIS A 37 -4.916 -0.883 7.360 1.00 1.06 H new ATOM 563 N LEU A 38 -4.359 -1.673 -0.125 1.00 0.54 N ATOM 564 CA LEU A 38 -4.129 -1.554 -1.554 1.00 0.58 C ATOM 565 C LEU A 38 -3.137 -0.409 -1.714 1.00 0.53 C ATOM 566 O LEU A 38 -3.498 0.741 -1.481 1.00 0.61 O ATOM 567 CB LEU A 38 -5.480 -1.264 -2.237 1.00 0.80 C ATOM 568 CG LEU A 38 -5.497 -1.401 -3.767 1.00 0.99 C ATOM 569 CD1 LEU A 38 -6.899 -1.055 -4.284 1.00 1.62 C ATOM 570 CD2 LEU A 38 -4.506 -0.458 -4.433 1.00 2.17 C ATOM 0 H LEU A 38 -4.656 -0.794 0.298 1.00 0.54 H new ATOM 0 HA LEU A 38 -3.725 -2.457 -2.013 1.00 0.58 H new ATOM 0 HB2 LEU A 38 -6.228 -1.939 -1.822 1.00 0.80 H new ATOM 0 HB3 LEU A 38 -5.787 -0.251 -1.978 1.00 0.80 H new ATOM 0 HG LEU A 38 -5.221 -2.427 -4.010 1.00 0.99 H new ATOM 0 HD11 LEU A 38 -6.920 -1.150 -5.370 1.00 1.62 H new ATOM 0 HD12 LEU A 38 -7.627 -1.738 -3.846 1.00 1.62 H new ATOM 0 HD13 LEU A 38 -7.148 -0.031 -4.004 1.00 1.62 H new ATOM 0 HD21 LEU A 38 -4.551 -0.588 -5.514 1.00 2.17 H new ATOM 0 HD22 LEU A 38 -4.758 0.572 -4.180 1.00 2.17 H new ATOM 0 HD23 LEU A 38 -3.499 -0.682 -4.082 1.00 2.17 H new ATOM 582 N PHE A 39 -1.884 -0.717 -2.047 1.00 0.47 N ATOM 583 CA PHE A 39 -0.809 0.270 -2.147 1.00 0.48 C ATOM 584 C PHE A 39 -0.283 0.285 -3.585 1.00 0.52 C ATOM 585 O PHE A 39 -0.548 -0.648 -4.336 1.00 0.72 O ATOM 586 CB PHE A 39 0.302 -0.098 -1.144 1.00 0.55 C ATOM 587 CG PHE A 39 -0.025 0.013 0.343 1.00 0.61 C ATOM 588 CD1 PHE A 39 -1.185 0.652 0.826 1.00 1.76 C ATOM 589 CD2 PHE A 39 0.862 -0.556 1.273 1.00 1.69 C ATOM 590 CE1 PHE A 39 -1.479 0.655 2.200 1.00 1.81 C ATOM 591 CE2 PHE A 39 0.588 -0.533 2.650 1.00 1.78 C ATOM 592 CZ PHE A 39 -0.597 0.057 3.115 1.00 0.91 C ATOM 0 H PHE A 39 -1.583 -1.669 -2.257 1.00 0.47 H new ATOM 0 HA PHE A 39 -1.173 1.268 -1.904 1.00 0.48 H new ATOM 0 HB2 PHE A 39 0.610 -1.124 -1.345 1.00 0.55 H new ATOM 0 HB3 PHE A 39 1.163 0.539 -1.347 1.00 0.55 H new ATOM 0 HD1 PHE A 39 -1.853 1.143 0.134 1.00 1.76 H new ATOM 0 HD2 PHE A 39 1.772 -1.020 0.922 1.00 1.69 H new ATOM 0 HE1 PHE A 39 -2.387 1.119 2.554 1.00 1.81 H new ATOM 0 HE2 PHE A 39 1.287 -0.968 3.349 1.00 1.78 H new ATOM 0 HZ PHE A 39 -0.829 0.051 4.170 1.00 0.91 H new ATOM 602 N HIS A 40 0.479 1.309 -3.990 1.00 0.46 N ATOM 603 CA HIS A 40 1.211 1.196 -5.255 1.00 0.45 C ATOM 604 C HIS A 40 2.243 0.088 -5.129 1.00 0.42 C ATOM 605 O HIS A 40 2.712 -0.201 -4.030 1.00 0.52 O ATOM 606 CB HIS A 40 2.009 2.445 -5.619 1.00 0.56 C ATOM 607 CG HIS A 40 1.235 3.634 -6.090 1.00 0.50 C ATOM 608 ND1 HIS A 40 1.216 4.851 -5.428 1.00 0.55 N ATOM 609 CD2 HIS A 40 0.604 3.754 -7.290 1.00 0.52 C ATOM 610 CE1 HIS A 40 0.556 5.699 -6.233 1.00 0.62 C ATOM 611 NE2 HIS A 40 0.177 5.061 -7.360 1.00 0.60 N ATOM 0 H HIS A 40 0.602 2.187 -3.486 1.00 0.46 H new ATOM 0 HA HIS A 40 0.453 1.017 -6.018 1.00 0.45 H new ATOM 0 HB2 HIS A 40 2.588 2.743 -4.745 1.00 0.56 H new ATOM 0 HB3 HIS A 40 2.723 2.176 -6.398 1.00 0.56 H new ATOM 0 HD2 HIS A 40 0.467 2.983 -8.034 1.00 0.52 H new ATOM 0 HE1 HIS A 40 0.358 6.737 -6.011 1.00 0.62 H new ATOM 0 HE2 HIS A 40 -0.340 5.478 -8.135 1.00 0.60 H new ATOM 619 N GLN A 41 2.679 -0.441 -6.269 1.00 0.39 N ATOM 620 CA GLN A 41 3.761 -1.403 -6.345 1.00 0.42 C ATOM 621 C GLN A 41 5.071 -0.771 -5.860 1.00 0.52 C ATOM 622 O GLN A 41 5.673 -1.256 -4.909 1.00 1.17 O ATOM 623 CB GLN A 41 3.816 -1.935 -7.782 1.00 0.48 C ATOM 624 CG GLN A 41 4.510 -3.299 -7.870 1.00 0.98 C ATOM 625 CD GLN A 41 4.047 -4.095 -9.090 1.00 0.93 C ATOM 626 OE1 GLN A 41 4.849 -4.497 -9.920 1.00 1.45 O ATOM 627 NE2 GLN A 41 2.752 -4.372 -9.210 1.00 1.02 N ATOM 0 H GLN A 41 2.280 -0.206 -7.178 1.00 0.39 H new ATOM 0 HA GLN A 41 3.593 -2.252 -5.683 1.00 0.42 H new ATOM 0 HB2 GLN A 41 2.803 -2.019 -8.175 1.00 0.48 H new ATOM 0 HB3 GLN A 41 4.344 -1.220 -8.412 1.00 0.48 H new ATOM 0 HG2 GLN A 41 5.589 -3.155 -7.918 1.00 0.98 H new ATOM 0 HG3 GLN A 41 4.305 -3.870 -6.964 1.00 0.98 H new ATOM 0 HE21 GLN A 41 2.091 -4.032 -8.512 1.00 1.02 H new ATOM 0 HE22 GLN A 41 2.420 -4.925 -10.000 1.00 1.02 H new ATOM 636 N VAL A 42 5.495 0.342 -6.468 1.00 0.54 N ATOM 637 CA VAL A 42 6.746 1.013 -6.108 1.00 0.50 C ATOM 638 C VAL A 42 6.749 1.381 -4.622 1.00 0.47 C ATOM 639 O VAL A 42 7.708 1.084 -3.907 1.00 0.42 O ATOM 640 CB VAL A 42 6.957 2.255 -6.998 1.00 0.55 C ATOM 641 CG1 VAL A 42 8.279 2.962 -6.675 1.00 0.75 C ATOM 642 CG2 VAL A 42 6.971 1.874 -8.485 1.00 0.70 C ATOM 0 H VAL A 42 4.982 0.801 -7.221 1.00 0.54 H new ATOM 0 HA VAL A 42 7.578 0.330 -6.280 1.00 0.50 H new ATOM 0 HB VAL A 42 6.124 2.927 -6.793 1.00 0.55 H new ATOM 0 HG11 VAL A 42 8.394 3.832 -7.321 1.00 0.75 H new ATOM 0 HG12 VAL A 42 8.275 3.282 -5.633 1.00 0.75 H new ATOM 0 HG13 VAL A 42 9.109 2.275 -6.841 1.00 0.75 H new ATOM 0 HG21 VAL A 42 7.121 2.769 -9.089 1.00 0.70 H new ATOM 0 HG22 VAL A 42 7.781 1.170 -8.672 1.00 0.70 H new ATOM 0 HG23 VAL A 42 6.020 1.412 -8.751 1.00 0.70 H new ATOM 652 N CYS A 43 5.681 2.032 -4.149 1.00 0.52 N ATOM 653 CA CYS A 43 5.608 2.477 -2.768 1.00 0.50 C ATOM 654 C CYS A 43 5.747 1.275 -1.836 1.00 0.43 C ATOM 655 O CYS A 43 6.523 1.326 -0.885 1.00 0.40 O ATOM 656 CB CYS A 43 4.266 3.166 -2.507 1.00 0.53 C ATOM 657 SG CYS A 43 4.064 4.604 -3.592 1.00 0.57 S ATOM 0 H CYS A 43 4.859 2.259 -4.708 1.00 0.52 H new ATOM 0 HA CYS A 43 6.416 3.184 -2.581 1.00 0.50 H new ATOM 0 HB2 CYS A 43 3.451 2.461 -2.673 1.00 0.53 H new ATOM 0 HB3 CYS A 43 4.209 3.480 -1.465 1.00 0.53 H new ATOM 0 HG CYS A 43 4.070 5.690 -2.878 1.00 0.57 H new ATOM 662 N VAL A 44 4.979 0.204 -2.063 1.00 0.43 N ATOM 663 CA VAL A 44 5.003 -0.912 -1.142 1.00 0.38 C ATOM 664 C VAL A 44 6.297 -1.706 -1.242 1.00 0.33 C ATOM 665 O VAL A 44 6.622 -2.435 -0.316 1.00 0.33 O ATOM 666 CB VAL A 44 3.771 -1.796 -1.298 1.00 0.50 C ATOM 667 CG1 VAL A 44 3.885 -2.769 -2.454 1.00 0.54 C ATOM 668 CG2 VAL A 44 3.565 -2.635 -0.044 1.00 0.60 C ATOM 0 H VAL A 44 4.351 0.096 -2.859 1.00 0.43 H new ATOM 0 HA VAL A 44 4.971 -0.498 -0.134 1.00 0.38 H new ATOM 0 HB VAL A 44 2.940 -1.115 -1.479 1.00 0.50 H new ATOM 0 HG11 VAL A 44 2.978 -3.371 -2.514 1.00 0.54 H new ATOM 0 HG12 VAL A 44 4.016 -2.216 -3.384 1.00 0.54 H new ATOM 0 HG13 VAL A 44 4.744 -3.422 -2.297 1.00 0.54 H new ATOM 0 HG21 VAL A 44 2.682 -3.262 -0.167 1.00 0.60 H new ATOM 0 HG22 VAL A 44 4.439 -3.266 0.119 1.00 0.60 H new ATOM 0 HG23 VAL A 44 3.426 -1.978 0.815 1.00 0.60 H new ATOM 678 N ASP A 45 7.036 -1.604 -2.340 1.00 0.37 N ATOM 679 CA ASP A 45 8.328 -2.261 -2.425 1.00 0.44 C ATOM 680 C ASP A 45 9.261 -1.602 -1.412 1.00 0.36 C ATOM 681 O ASP A 45 9.798 -2.280 -0.537 1.00 0.43 O ATOM 682 CB ASP A 45 8.855 -2.239 -3.866 1.00 0.62 C ATOM 683 CG ASP A 45 8.223 -3.338 -4.730 1.00 2.07 C ATOM 684 OD1 ASP A 45 8.384 -3.261 -5.966 1.00 2.94 O ATOM 685 OD2 ASP A 45 7.602 -4.270 -4.162 1.00 3.41 O ATOM 0 H ASP A 45 6.765 -1.079 -3.172 1.00 0.37 H new ATOM 0 HA ASP A 45 8.252 -3.318 -2.170 1.00 0.44 H new ATOM 0 HB2 ASP A 45 8.650 -1.266 -4.312 1.00 0.62 H new ATOM 0 HB3 ASP A 45 9.938 -2.364 -3.857 1.00 0.62 H new ATOM 690 N GLN A 46 9.405 -0.273 -1.445 1.00 0.35 N ATOM 691 CA GLN A 46 10.206 0.392 -0.420 1.00 0.43 C ATOM 692 C GLN A 46 9.582 0.282 0.969 1.00 0.45 C ATOM 693 O GLN A 46 10.302 0.319 1.964 1.00 0.59 O ATOM 694 CB GLN A 46 10.489 1.858 -0.770 1.00 0.50 C ATOM 695 CG GLN A 46 11.447 1.969 -1.962 1.00 0.55 C ATOM 696 CD GLN A 46 12.005 3.383 -2.099 1.00 1.72 C ATOM 697 OE1 GLN A 46 13.193 3.613 -1.914 1.00 2.36 O ATOM 698 NE2 GLN A 46 11.165 4.359 -2.413 1.00 3.33 N ATOM 0 H GLN A 46 8.992 0.343 -2.145 1.00 0.35 H new ATOM 0 HA GLN A 46 11.159 -0.137 -0.395 1.00 0.43 H new ATOM 0 HB2 GLN A 46 9.553 2.366 -1.004 1.00 0.50 H new ATOM 0 HB3 GLN A 46 10.919 2.364 0.094 1.00 0.50 H new ATOM 0 HG2 GLN A 46 12.268 1.263 -1.838 1.00 0.55 H new ATOM 0 HG3 GLN A 46 10.924 1.692 -2.878 1.00 0.55 H new ATOM 0 HE21 GLN A 46 10.178 4.153 -2.564 1.00 3.33 H new ATOM 0 HE22 GLN A 46 11.506 5.316 -2.503 1.00 3.33 H new ATOM 707 N ALA A 47 8.267 0.131 1.073 1.00 0.36 N ATOM 708 CA ALA A 47 7.641 -0.105 2.360 1.00 0.40 C ATOM 709 C ALA A 47 8.171 -1.405 2.953 1.00 0.41 C ATOM 710 O ALA A 47 8.743 -1.396 4.033 1.00 0.53 O ATOM 711 CB ALA A 47 6.128 -0.155 2.196 1.00 0.37 C ATOM 0 H ALA A 47 7.621 0.168 0.285 1.00 0.36 H new ATOM 0 HA ALA A 47 7.882 0.710 3.043 1.00 0.40 H new ATOM 0 HB1 ALA A 47 5.663 -0.333 3.166 1.00 0.37 H new ATOM 0 HB2 ALA A 47 5.774 0.794 1.792 1.00 0.37 H new ATOM 0 HB3 ALA A 47 5.863 -0.962 1.513 1.00 0.37 H new ATOM 717 N LEU A 48 7.995 -2.513 2.231 1.00 0.37 N ATOM 718 CA LEU A 48 8.337 -3.862 2.647 1.00 0.48 C ATOM 719 C LEU A 48 9.808 -3.940 3.033 1.00 0.62 C ATOM 720 O LEU A 48 10.126 -4.429 4.115 1.00 0.74 O ATOM 721 CB LEU A 48 7.956 -4.827 1.512 1.00 0.53 C ATOM 722 CG LEU A 48 8.022 -6.317 1.890 1.00 0.69 C ATOM 723 CD1 LEU A 48 7.119 -7.105 0.934 1.00 0.89 C ATOM 724 CD2 LEU A 48 9.432 -6.905 1.785 1.00 1.07 C ATOM 0 H LEU A 48 7.590 -2.486 1.295 1.00 0.37 H new ATOM 0 HA LEU A 48 7.779 -4.151 3.538 1.00 0.48 H new ATOM 0 HB2 LEU A 48 6.944 -4.594 1.179 1.00 0.53 H new ATOM 0 HB3 LEU A 48 8.619 -4.651 0.665 1.00 0.53 H new ATOM 0 HG LEU A 48 7.702 -6.395 2.929 1.00 0.69 H new ATOM 0 HD11 LEU A 48 7.155 -8.164 1.189 1.00 0.89 H new ATOM 0 HD12 LEU A 48 6.094 -6.745 1.022 1.00 0.89 H new ATOM 0 HD13 LEU A 48 7.465 -6.967 -0.090 1.00 0.89 H new ATOM 0 HD21 LEU A 48 9.409 -7.958 2.065 1.00 1.07 H new ATOM 0 HD22 LEU A 48 9.790 -6.810 0.760 1.00 1.07 H new ATOM 0 HD23 LEU A 48 10.102 -6.366 2.455 1.00 1.07 H new ATOM 736 N ILE A 49 10.713 -3.458 2.174 1.00 0.66 N ATOM 737 CA ILE A 49 12.136 -3.493 2.493 1.00 0.83 C ATOM 738 C ILE A 49 12.443 -2.653 3.736 1.00 0.89 C ATOM 739 O ILE A 49 13.349 -2.996 4.491 1.00 1.06 O ATOM 740 CB ILE A 49 13.007 -3.099 1.287 1.00 0.87 C ATOM 741 CG1 ILE A 49 12.941 -1.605 0.953 1.00 0.80 C ATOM 742 CG2 ILE A 49 12.682 -3.974 0.068 1.00 0.86 C ATOM 743 CD1 ILE A 49 14.153 -0.852 1.505 1.00 0.94 C ATOM 0 H ILE A 49 10.487 -3.047 1.269 1.00 0.66 H new ATOM 0 HA ILE A 49 12.396 -4.525 2.730 1.00 0.83 H new ATOM 0 HB ILE A 49 14.041 -3.287 1.575 1.00 0.87 H new ATOM 0 HG12 ILE A 49 12.892 -1.475 -0.128 1.00 0.80 H new ATOM 0 HG13 ILE A 49 12.027 -1.179 1.367 1.00 0.80 H new ATOM 0 HG21 ILE A 49 13.310 -3.676 -0.771 1.00 0.86 H new ATOM 0 HG22 ILE A 49 12.871 -5.020 0.310 1.00 0.86 H new ATOM 0 HG23 ILE A 49 11.633 -3.848 -0.201 1.00 0.86 H new ATOM 0 HD11 ILE A 49 14.072 0.204 1.249 1.00 0.94 H new ATOM 0 HD12 ILE A 49 14.187 -0.961 2.589 1.00 0.94 H new ATOM 0 HD13 ILE A 49 15.065 -1.262 1.071 1.00 0.94 H new ATOM 755 N THR A 50 11.712 -1.555 3.964 1.00 0.81 N ATOM 756 CA THR A 50 11.911 -0.764 5.167 1.00 0.90 C ATOM 757 C THR A 50 11.443 -1.556 6.392 1.00 0.93 C ATOM 758 O THR A 50 12.090 -1.544 7.440 1.00 1.15 O ATOM 759 CB THR A 50 11.196 0.590 5.036 1.00 0.87 C ATOM 760 OG1 THR A 50 11.877 1.359 4.072 1.00 0.86 O ATOM 761 CG2 THR A 50 11.187 1.393 6.338 1.00 1.00 C ATOM 0 H THR A 50 10.989 -1.204 3.336 1.00 0.81 H new ATOM 0 HA THR A 50 12.972 -0.553 5.299 1.00 0.90 H new ATOM 0 HB THR A 50 10.162 0.382 4.760 1.00 0.87 H new ATOM 0 HG1 THR A 50 11.504 1.176 3.184 1.00 0.86 H new ATOM 0 HG21 THR A 50 10.668 2.338 6.179 1.00 1.00 H new ATOM 0 HG22 THR A 50 10.675 0.823 7.113 1.00 1.00 H new ATOM 0 HG23 THR A 50 12.212 1.591 6.651 1.00 1.00 H new ATOM 769 N ASN A 51 10.294 -2.226 6.293 1.00 0.76 N ATOM 770 CA ASN A 51 9.761 -3.094 7.323 1.00 0.79 C ATOM 771 C ASN A 51 8.673 -3.954 6.692 1.00 0.61 C ATOM 772 O ASN A 51 7.755 -3.430 6.064 1.00 0.58 O ATOM 773 CB ASN A 51 9.160 -2.264 8.472 1.00 0.92 C ATOM 774 CG ASN A 51 9.730 -2.711 9.806 1.00 1.49 C ATOM 775 OD1 ASN A 51 9.042 -3.310 10.624 1.00 2.29 O ATOM 776 ND2 ASN A 51 11.009 -2.443 10.027 1.00 2.23 N ATOM 0 H ASN A 51 9.698 -2.173 5.467 1.00 0.76 H new ATOM 0 HA ASN A 51 10.558 -3.715 7.733 1.00 0.79 H new ATOM 0 HB2 ASN A 51 9.373 -1.207 8.315 1.00 0.92 H new ATOM 0 HB3 ASN A 51 8.075 -2.373 8.478 1.00 0.92 H new ATOM 0 HD21 ASN A 51 11.448 -2.737 10.899 1.00 2.23 H new ATOM 0 HD22 ASN A 51 11.554 -1.942 9.325 1.00 2.23 H new ATOM 783 N LYS A 52 8.713 -5.269 6.893 1.00 0.65 N ATOM 784 CA LYS A 52 7.675 -6.165 6.393 1.00 0.56 C ATOM 785 C LYS A 52 6.433 -6.157 7.283 1.00 0.53 C ATOM 786 O LYS A 52 5.918 -7.214 7.626 1.00 1.26 O ATOM 787 CB LYS A 52 8.255 -7.566 6.194 1.00 0.71 C ATOM 788 CG LYS A 52 8.929 -8.148 7.442 1.00 2.02 C ATOM 789 CD LYS A 52 9.209 -9.606 7.111 1.00 1.97 C ATOM 790 CE LYS A 52 9.960 -10.352 8.209 1.00 3.19 C ATOM 791 NZ LYS A 52 9.067 -10.636 9.345 1.00 4.62 N ATOM 0 H LYS A 52 9.460 -5.740 7.403 1.00 0.65 H new ATOM 0 HA LYS A 52 7.336 -5.802 5.423 1.00 0.56 H new ATOM 0 HB2 LYS A 52 7.456 -8.237 5.880 1.00 0.71 H new ATOM 0 HB3 LYS A 52 8.982 -7.535 5.383 1.00 0.71 H new ATOM 0 HG2 LYS A 52 9.851 -7.615 7.675 1.00 2.02 H new ATOM 0 HG3 LYS A 52 8.281 -8.061 8.314 1.00 2.02 H new ATOM 0 HD2 LYS A 52 8.264 -10.114 6.921 1.00 1.97 H new ATOM 0 HD3 LYS A 52 9.789 -9.655 6.189 1.00 1.97 H new ATOM 0 HE2 LYS A 52 10.362 -11.285 7.813 1.00 3.19 H new ATOM 0 HE3 LYS A 52 10.809 -9.757 8.546 1.00 3.19 H new ATOM 0 HZ1 LYS A 52 9.405 -10.128 10.187 1.00 4.62 H new ATOM 0 HZ2 LYS A 52 8.102 -10.323 9.115 1.00 4.62 H new ATOM 0 HZ3 LYS A 52 9.063 -11.658 9.536 1.00 4.62 H new ATOM 805 N LYS A 53 5.894 -4.985 7.620 1.00 0.67 N ATOM 806 CA LYS A 53 4.607 -4.888 8.287 1.00 0.63 C ATOM 807 C LYS A 53 3.820 -3.767 7.630 1.00 0.67 C ATOM 808 O LYS A 53 4.375 -2.714 7.326 1.00 0.91 O ATOM 809 CB LYS A 53 4.765 -4.638 9.793 1.00 0.94 C ATOM 810 CG LYS A 53 5.515 -5.768 10.508 1.00 1.97 C ATOM 811 CD LYS A 53 5.429 -5.589 12.025 1.00 2.65 C ATOM 812 CE LYS A 53 6.460 -6.496 12.701 1.00 3.90 C ATOM 813 NZ LYS A 53 6.378 -6.420 14.176 1.00 4.60 N ATOM 0 H LYS A 53 6.338 -4.085 7.437 1.00 0.67 H new ATOM 0 HA LYS A 53 4.074 -5.833 8.185 1.00 0.63 H new ATOM 0 HB2 LYS A 53 5.298 -3.700 9.947 1.00 0.94 H new ATOM 0 HB3 LYS A 53 3.779 -4.521 10.243 1.00 0.94 H new ATOM 0 HG2 LYS A 53 5.091 -6.731 10.224 1.00 1.97 H new ATOM 0 HG3 LYS A 53 6.559 -5.775 10.195 1.00 1.97 H new ATOM 0 HD2 LYS A 53 5.614 -4.548 12.291 1.00 2.65 H new ATOM 0 HD3 LYS A 53 4.426 -5.835 12.375 1.00 2.65 H new ATOM 0 HE2 LYS A 53 6.303 -7.526 12.381 1.00 3.90 H new ATOM 0 HE3 LYS A 53 7.461 -6.211 12.378 1.00 3.90 H new ATOM 0 HZ1 LYS A 53 7.092 -7.048 14.596 1.00 4.60 H new ATOM 0 HZ2 LYS A 53 6.553 -5.442 14.484 1.00 4.60 H new ATOM 0 HZ3 LYS A 53 5.431 -6.716 14.487 1.00 4.60 H new ATOM 827 N CYS A 54 2.529 -4.005 7.421 1.00 0.59 N ATOM 828 CA CYS A 54 1.557 -3.014 6.997 1.00 0.65 C ATOM 829 C CYS A 54 1.578 -1.890 8.053 1.00 0.78 C ATOM 830 O CYS A 54 1.664 -2.202 9.239 1.00 0.76 O ATOM 831 CB CYS A 54 0.212 -3.762 6.955 1.00 0.71 C ATOM 832 SG CYS A 54 -1.210 -2.659 6.668 1.00 0.91 S ATOM 0 H CYS A 54 2.120 -4.931 7.548 1.00 0.59 H new ATOM 0 HA CYS A 54 1.752 -2.563 6.024 1.00 0.65 H new ATOM 0 HB2 CYS A 54 0.246 -4.514 6.167 1.00 0.71 H new ATOM 0 HB3 CYS A 54 0.069 -4.293 7.896 1.00 0.71 H new ATOM 837 N PRO A 55 1.546 -0.601 7.674 1.00 1.04 N ATOM 838 CA PRO A 55 1.722 0.501 8.612 1.00 1.24 C ATOM 839 C PRO A 55 0.534 0.642 9.567 1.00 1.43 C ATOM 840 O PRO A 55 0.667 0.357 10.756 1.00 2.35 O ATOM 841 CB PRO A 55 1.951 1.750 7.752 1.00 1.58 C ATOM 842 CG PRO A 55 1.333 1.394 6.399 1.00 1.55 C ATOM 843 CD PRO A 55 1.539 -0.117 6.307 1.00 1.19 C ATOM 0 HA PRO A 55 2.572 0.330 9.272 1.00 1.24 H new ATOM 0 HB2 PRO A 55 1.474 2.627 8.189 1.00 1.58 H new ATOM 0 HB3 PRO A 55 3.012 1.979 7.657 1.00 1.58 H new ATOM 0 HG2 PRO A 55 0.277 1.660 6.357 1.00 1.55 H new ATOM 0 HG3 PRO A 55 1.827 1.918 5.581 1.00 1.55 H new ATOM 0 HD2 PRO A 55 0.741 -0.586 5.731 1.00 1.19 H new ATOM 0 HD3 PRO A 55 2.477 -0.354 5.804 1.00 1.19 H new ATOM 851 N ILE A 56 -0.622 1.103 9.078 1.00 1.48 N ATOM 852 CA ILE A 56 -1.811 1.313 9.897 1.00 1.57 C ATOM 853 C ILE A 56 -2.545 -0.027 9.998 1.00 1.77 C ATOM 854 O ILE A 56 -3.642 -0.192 9.464 1.00 2.93 O ATOM 855 CB ILE A 56 -2.690 2.444 9.313 1.00 1.73 C ATOM 856 CG1 ILE A 56 -1.895 3.741 9.060 1.00 2.14 C ATOM 857 CG2 ILE A 56 -3.882 2.766 10.231 1.00 2.58 C ATOM 858 CD1 ILE A 56 -1.358 4.414 10.330 1.00 3.06 C ATOM 0 H ILE A 56 -0.755 1.341 8.095 1.00 1.48 H new ATOM 0 HA ILE A 56 -1.544 1.644 10.901 1.00 1.57 H new ATOM 0 HB ILE A 56 -3.055 2.067 8.357 1.00 1.73 H new ATOM 0 HG12 ILE A 56 -1.057 3.516 8.401 1.00 2.14 H new ATOM 0 HG13 ILE A 56 -2.535 4.448 8.532 1.00 2.14 H new ATOM 0 HG21 ILE A 56 -4.477 3.565 9.788 1.00 2.58 H new ATOM 0 HG22 ILE A 56 -4.500 1.876 10.350 1.00 2.58 H new ATOM 0 HG23 ILE A 56 -3.514 3.085 11.206 1.00 2.58 H new ATOM 0 HD11 ILE A 56 -0.812 5.318 10.060 1.00 3.06 H new ATOM 0 HD12 ILE A 56 -2.191 4.674 10.984 1.00 3.06 H new ATOM 0 HD13 ILE A 56 -0.689 3.728 10.850 1.00 3.06 H new ATOM 870 N CYS A 57 -1.897 -0.970 10.687 1.00 1.14 N ATOM 871 CA CYS A 57 -2.397 -2.280 11.080 1.00 1.11 C ATOM 872 C CYS A 57 -1.277 -3.083 11.764 1.00 1.16 C ATOM 873 O CYS A 57 -1.553 -3.867 12.668 1.00 2.10 O ATOM 874 CB CYS A 57 -3.032 -3.048 9.904 1.00 1.16 C ATOM 875 SG CYS A 57 -2.235 -2.878 8.254 1.00 1.31 S ATOM 0 H CYS A 57 -0.939 -0.822 11.006 1.00 1.14 H new ATOM 0 HA CYS A 57 -3.203 -2.133 11.799 1.00 1.11 H new ATOM 0 HB2 CYS A 57 -3.049 -4.107 10.163 1.00 1.16 H new ATOM 0 HB3 CYS A 57 -4.069 -2.726 9.812 1.00 1.16 H new ATOM 880 N ARG A 58 -0.012 -2.867 11.387 1.00 1.05 N ATOM 881 CA ARG A 58 1.169 -3.473 12.009 1.00 1.06 C ATOM 882 C ARG A 58 1.093 -5.005 12.031 1.00 0.97 C ATOM 883 O ARG A 58 1.567 -5.650 12.964 1.00 1.43 O ATOM 884 CB ARG A 58 1.417 -2.810 13.377 1.00 1.46 C ATOM 885 CG ARG A 58 2.719 -3.257 14.063 1.00 1.24 C ATOM 886 CD ARG A 58 3.197 -2.218 15.082 1.00 2.11 C ATOM 887 NE ARG A 58 3.813 -1.057 14.423 1.00 3.47 N ATOM 888 CZ ARG A 58 4.326 0.004 15.060 1.00 4.63 C ATOM 889 NH1 ARG A 58 4.940 0.964 14.369 1.00 6.09 N ATOM 890 NH2 ARG A 58 4.228 0.097 16.387 1.00 4.79 N ATOM 0 H ARG A 58 0.225 -2.245 10.615 1.00 1.05 H new ATOM 0 HA ARG A 58 2.052 -3.276 11.401 1.00 1.06 H new ATOM 0 HB2 ARG A 58 1.441 -1.728 13.246 1.00 1.46 H new ATOM 0 HB3 ARG A 58 0.577 -3.033 14.035 1.00 1.46 H new ATOM 0 HG2 ARG A 58 2.560 -4.213 14.562 1.00 1.24 H new ATOM 0 HG3 ARG A 58 3.493 -3.415 13.312 1.00 1.24 H new ATOM 0 HD2 ARG A 58 2.354 -1.888 15.689 1.00 2.11 H new ATOM 0 HD3 ARG A 58 3.917 -2.677 15.760 1.00 2.11 H new ATOM 0 HE ARG A 58 3.853 -1.060 13.404 1.00 3.47 H new ATOM 0 HH11 ARG A 58 5.019 0.891 13.355 1.00 6.09 H new ATOM 0 HH12 ARG A 58 5.330 1.772 14.854 1.00 6.09 H new ATOM 0 HH21 ARG A 58 3.762 -0.640 16.917 1.00 4.79 H new ATOM 0 HH22 ARG A 58 4.619 0.905 16.872 1.00 4.79 H new ATOM 904 N VAL A 59 0.595 -5.599 10.949 1.00 0.75 N ATOM 905 CA VAL A 59 0.611 -7.043 10.742 1.00 0.65 C ATOM 906 C VAL A 59 1.671 -7.329 9.690 1.00 0.55 C ATOM 907 O VAL A 59 1.891 -6.509 8.800 1.00 0.53 O ATOM 908 CB VAL A 59 -0.780 -7.525 10.308 1.00 0.64 C ATOM 909 CG1 VAL A 59 -0.840 -9.051 10.189 1.00 1.33 C ATOM 910 CG2 VAL A 59 -1.844 -7.084 11.319 1.00 1.37 C ATOM 0 H VAL A 59 0.164 -5.083 10.182 1.00 0.75 H new ATOM 0 HA VAL A 59 0.853 -7.580 11.659 1.00 0.65 H new ATOM 0 HB VAL A 59 -0.975 -7.080 9.332 1.00 0.64 H new ATOM 0 HG11 VAL A 59 -1.841 -9.353 9.880 1.00 1.33 H new ATOM 0 HG12 VAL A 59 -0.115 -9.387 9.448 1.00 1.33 H new ATOM 0 HG13 VAL A 59 -0.608 -9.501 11.154 1.00 1.33 H new ATOM 0 HG21 VAL A 59 -2.823 -7.435 10.993 1.00 1.37 H new ATOM 0 HG22 VAL A 59 -1.614 -7.506 12.297 1.00 1.37 H new ATOM 0 HG23 VAL A 59 -1.853 -5.996 11.387 1.00 1.37 H new ATOM 920 N ASP A 60 2.358 -8.462 9.811 1.00 0.58 N ATOM 921 CA ASP A 60 3.416 -8.822 8.879 1.00 0.55 C ATOM 922 C ASP A 60 2.811 -9.156 7.516 1.00 0.50 C ATOM 923 O ASP A 60 1.653 -9.567 7.435 1.00 0.56 O ATOM 924 CB ASP A 60 4.234 -9.982 9.452 1.00 0.73 C ATOM 925 CG ASP A 60 5.632 -10.065 8.835 1.00 1.02 C ATOM 926 OD1 ASP A 60 6.606 -9.996 9.624 1.00 2.20 O ATOM 927 OD2 ASP A 60 5.737 -10.195 7.597 1.00 1.83 O ATOM 0 H ASP A 60 2.198 -9.147 10.549 1.00 0.58 H new ATOM 0 HA ASP A 60 4.095 -7.981 8.737 1.00 0.55 H new ATOM 0 HB2 ASP A 60 4.322 -9.863 10.532 1.00 0.73 H new ATOM 0 HB3 ASP A 60 3.705 -10.919 9.276 1.00 0.73 H new ATOM 932 N ILE A 61 3.572 -8.951 6.442 1.00 0.44 N ATOM 933 CA ILE A 61 3.086 -9.114 5.082 1.00 0.43 C ATOM 934 C ILE A 61 3.904 -10.083 4.238 1.00 0.46 C ATOM 935 O ILE A 61 3.494 -10.405 3.125 1.00 0.50 O ATOM 936 CB ILE A 61 3.034 -7.760 4.389 1.00 0.39 C ATOM 937 CG1 ILE A 61 4.447 -7.191 4.214 1.00 0.43 C ATOM 938 CG2 ILE A 61 2.145 -6.785 5.164 1.00 0.36 C ATOM 939 CD1 ILE A 61 4.362 -5.927 3.386 1.00 0.40 C ATOM 0 H ILE A 61 4.550 -8.665 6.497 1.00 0.44 H new ATOM 0 HA ILE A 61 2.090 -9.549 5.170 1.00 0.43 H new ATOM 0 HB ILE A 61 2.597 -7.898 3.400 1.00 0.39 H new ATOM 0 HG12 ILE A 61 4.891 -6.977 5.186 1.00 0.43 H new ATOM 0 HG13 ILE A 61 5.090 -7.921 3.724 1.00 0.43 H new ATOM 0 HG21 ILE A 61 2.124 -5.824 4.649 1.00 0.36 H new ATOM 0 HG22 ILE A 61 1.133 -7.186 5.226 1.00 0.36 H new ATOM 0 HG23 ILE A 61 2.544 -6.649 6.169 1.00 0.36 H new ATOM 0 HD11 ILE A 61 5.361 -5.511 3.253 1.00 0.40 H new ATOM 0 HD12 ILE A 61 3.933 -6.159 2.411 1.00 0.40 H new ATOM 0 HD13 ILE A 61 3.731 -5.200 3.896 1.00 0.40 H new ATOM 951 N GLU A 62 5.074 -10.491 4.721 1.00 0.48 N ATOM 952 CA GLU A 62 5.924 -11.470 4.055 1.00 0.55 C ATOM 953 C GLU A 62 5.163 -12.782 3.835 1.00 0.62 C ATOM 954 O GLU A 62 5.153 -13.673 4.681 1.00 1.49 O ATOM 955 CB GLU A 62 7.198 -11.673 4.879 1.00 0.60 C ATOM 956 CG GLU A 62 8.221 -12.587 4.194 1.00 0.87 C ATOM 957 CD GLU A 62 9.308 -13.046 5.171 1.00 1.37 C ATOM 958 OE1 GLU A 62 9.668 -14.241 5.111 1.00 2.39 O ATOM 959 OE2 GLU A 62 9.768 -12.199 5.970 1.00 2.34 O ATOM 0 H GLU A 62 5.463 -10.145 5.598 1.00 0.48 H new ATOM 0 HA GLU A 62 6.210 -11.103 3.069 1.00 0.55 H new ATOM 0 HB2 GLU A 62 7.658 -10.703 5.070 1.00 0.60 H new ATOM 0 HB3 GLU A 62 6.933 -12.097 5.848 1.00 0.60 H new ATOM 0 HG2 GLU A 62 7.712 -13.457 3.779 1.00 0.87 H new ATOM 0 HG3 GLU A 62 8.681 -12.058 3.359 1.00 0.87 H new