USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, 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= 1.32 K(o=1.8,f=-1.3) USER MOD Set 1.2: A 53 LYS NZ :NH3+ -158:sc= 0.505 (180deg=0) USER MOD Set 2.1: A 17 CYS SG : rot -150:sc= 1 USER MOD Set 2.2: A 40 HIS : +bothHN:sc= -0.814 K(o=0.19,f=-3.9) USER MOD Set 3.1: A 35 CYS SG : rot -94:sc= -0.796 USER MOD Set 3.2: A 37 HIS : no HD1:sc= -0.335 K(o=-0.8,f=-2.5) USER MOD Set 3.3: A 54 CYS SG : rot -75:sc= -0.251! USER MOD Set 3.4: A 57 CYS SG : rot 157:sc= 0.577! 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 65:sc= 0.629 USER MOD Single : A 36 MET CE :methyl 162:sc=-0.00939 (180deg=-0.259) USER MOD Single : A 41 GLN : amide:sc= 0.227 K(o=0.23,f=-3.4!) USER MOD Single : A 46 GLN : amide:sc= -0.263 X(o=-0.26,f=-0.019) USER MOD Single : A 50 THR OG1 : rot 92:sc= 0.206 USER MOD Single : A 52 LYS NZ :NH3+ 164:sc= 2.04 (180deg=1.69) USER MOD ----------------------------------------------------------------- ATOM 200 N GLU A 15 -9.748 4.626 -2.738 1.00 0.97 N ATOM 201 CA GLU A 15 -8.537 3.843 -2.892 1.00 0.90 C ATOM 202 C GLU A 15 -7.335 4.785 -2.782 1.00 0.84 C ATOM 203 O GLU A 15 -6.868 5.348 -3.763 1.00 0.86 O ATOM 204 CB GLU A 15 -8.577 3.027 -4.194 1.00 0.91 C ATOM 205 CG GLU A 15 -9.779 2.067 -4.177 1.00 2.39 C ATOM 206 CD GLU A 15 -9.522 0.791 -4.986 1.00 3.00 C ATOM 207 OE1 GLU A 15 -9.131 0.911 -6.165 1.00 2.48 O ATOM 208 OE2 GLU A 15 -9.704 -0.300 -4.398 1.00 4.52 O ATOM 0 HA GLU A 15 -8.447 3.102 -2.098 1.00 0.90 H new ATOM 0 HB2 GLU A 15 -8.648 3.697 -5.051 1.00 0.91 H new ATOM 0 HB3 GLU A 15 -7.652 2.462 -4.307 1.00 0.91 H new ATOM 0 HG2 GLU A 15 -10.012 1.799 -3.146 1.00 2.39 H new ATOM 0 HG3 GLU A 15 -10.654 2.578 -4.579 1.00 2.39 H new ATOM 215 N LYS A 16 -6.805 4.972 -1.570 1.00 0.86 N ATOM 216 CA LYS A 16 -5.660 5.854 -1.351 1.00 0.86 C ATOM 217 C LYS A 16 -4.536 5.128 -0.619 1.00 0.91 C ATOM 218 O LYS A 16 -4.753 4.401 0.349 1.00 1.02 O ATOM 219 CB LYS A 16 -6.075 7.161 -0.651 1.00 0.97 C ATOM 220 CG LYS A 16 -7.109 6.935 0.448 1.00 1.90 C ATOM 221 CD LYS A 16 -7.171 8.092 1.453 1.00 1.88 C ATOM 222 CE LYS A 16 -7.803 9.356 0.855 1.00 2.30 C ATOM 223 NZ LYS A 16 -9.282 9.302 0.864 1.00 3.60 N ATOM 0 H LYS A 16 -7.154 4.522 -0.724 1.00 0.86 H new ATOM 0 HA LYS A 16 -5.267 6.140 -2.327 1.00 0.86 H new ATOM 0 HB2 LYS A 16 -5.192 7.635 -0.222 1.00 0.97 H new ATOM 0 HB3 LYS A 16 -6.481 7.852 -1.390 1.00 0.97 H new ATOM 0 HG2 LYS A 16 -8.091 6.801 -0.006 1.00 1.90 H new ATOM 0 HG3 LYS A 16 -6.874 6.012 0.978 1.00 1.90 H new ATOM 0 HD2 LYS A 16 -7.745 7.781 2.326 1.00 1.88 H new ATOM 0 HD3 LYS A 16 -6.164 8.322 1.800 1.00 1.88 H new ATOM 0 HE2 LYS A 16 -7.470 10.228 1.418 1.00 2.30 H new ATOM 0 HE3 LYS A 16 -7.452 9.485 -0.169 1.00 2.30 H new ATOM 0 HZ1 LYS A 16 -9.664 10.177 0.451 1.00 3.60 H new ATOM 0 HZ2 LYS A 16 -9.603 8.486 0.305 1.00 3.60 H new ATOM 0 HZ3 LYS A 16 -9.620 9.205 1.843 1.00 3.60 H new ATOM 237 N CYS A 17 -3.319 5.352 -1.110 1.00 0.87 N ATOM 238 CA CYS A 17 -2.066 4.814 -0.621 1.00 0.86 C ATOM 239 C CYS A 17 -1.781 5.397 0.762 1.00 0.88 C ATOM 240 O CYS A 17 -1.596 6.606 0.885 1.00 0.98 O ATOM 241 CB CYS A 17 -0.993 5.275 -1.613 1.00 0.84 C ATOM 242 SG CYS A 17 0.635 4.551 -1.287 1.00 0.89 S ATOM 0 H CYS A 17 -3.181 5.959 -1.918 1.00 0.87 H new ATOM 0 HA CYS A 17 -2.089 3.727 -0.539 1.00 0.86 H new ATOM 0 HB2 CYS A 17 -1.305 5.013 -2.624 1.00 0.84 H new ATOM 0 HB3 CYS A 17 -0.915 6.362 -1.575 1.00 0.84 H new ATOM 0 HG CYS A 17 1.562 5.373 -1.681 1.00 0.89 H new ATOM 247 N THR A 18 -1.691 4.556 1.797 1.00 0.81 N ATOM 248 CA THR A 18 -1.407 5.036 3.147 1.00 0.88 C ATOM 249 C THR A 18 0.011 5.603 3.237 1.00 0.79 C ATOM 250 O THR A 18 0.270 6.495 4.034 1.00 0.76 O ATOM 251 CB THR A 18 -1.684 3.946 4.196 1.00 0.91 C ATOM 252 OG1 THR A 18 -2.134 4.534 5.393 1.00 1.05 O ATOM 253 CG2 THR A 18 -0.459 3.089 4.511 1.00 0.86 C ATOM 0 H THR A 18 -1.810 3.546 1.724 1.00 0.81 H new ATOM 0 HA THR A 18 -2.087 5.857 3.373 1.00 0.88 H new ATOM 0 HB THR A 18 -2.445 3.296 3.765 1.00 0.91 H new ATOM 0 HG1 THR A 18 -2.310 3.834 6.056 1.00 1.05 H new ATOM 0 HG21 THR A 18 -0.721 2.340 5.258 1.00 0.86 H new ATOM 0 HG22 THR A 18 -0.119 2.592 3.602 1.00 0.86 H new ATOM 0 HG23 THR A 18 0.339 3.723 4.898 1.00 0.86 H new ATOM 261 N ILE A 19 0.953 5.082 2.444 1.00 0.77 N ATOM 262 CA ILE A 19 2.345 5.469 2.530 1.00 0.75 C ATOM 263 C ILE A 19 2.517 6.886 1.981 1.00 0.84 C ATOM 264 O ILE A 19 3.029 7.761 2.672 1.00 0.93 O ATOM 265 CB ILE A 19 3.175 4.449 1.759 1.00 0.64 C ATOM 266 CG1 ILE A 19 3.153 3.079 2.448 1.00 0.52 C ATOM 267 CG2 ILE A 19 4.626 4.914 1.672 1.00 0.77 C ATOM 268 CD1 ILE A 19 3.346 1.995 1.392 1.00 0.45 C ATOM 0 H ILE A 19 0.761 4.381 1.728 1.00 0.77 H new ATOM 0 HA ILE A 19 2.686 5.480 3.565 1.00 0.75 H new ATOM 0 HB ILE A 19 2.740 4.360 0.763 1.00 0.64 H new ATOM 0 HG12 ILE A 19 3.942 3.021 3.197 1.00 0.52 H new ATOM 0 HG13 ILE A 19 2.207 2.934 2.969 1.00 0.52 H new ATOM 0 HG21 ILE A 19 5.211 4.179 1.119 1.00 0.77 H new ATOM 0 HG22 ILE A 19 4.670 5.874 1.158 1.00 0.77 H new ATOM 0 HG23 ILE A 19 5.034 5.022 2.677 1.00 0.77 H new ATOM 0 HD11 ILE A 19 3.332 1.015 1.870 1.00 0.45 H new ATOM 0 HD12 ILE A 19 2.541 2.053 0.660 1.00 0.45 H new ATOM 0 HD13 ILE A 19 4.303 2.141 0.891 1.00 0.45 H new ATOM 280 N CYS A 20 2.108 7.110 0.727 1.00 0.83 N ATOM 281 CA CYS A 20 2.253 8.418 0.095 1.00 0.87 C ATOM 282 C CYS A 20 1.169 9.378 0.597 1.00 0.97 C ATOM 283 O CYS A 20 1.183 10.545 0.212 1.00 1.03 O ATOM 284 CB CYS A 20 2.063 8.316 -1.428 1.00 1.06 C ATOM 285 SG CYS A 20 3.115 7.069 -2.216 1.00 1.28 S ATOM 0 H CYS A 20 1.675 6.402 0.134 1.00 0.83 H new ATOM 0 HA CYS A 20 3.252 8.779 0.342 1.00 0.87 H new ATOM 0 HB2 CYS A 20 1.019 8.083 -1.639 1.00 1.06 H new ATOM 0 HB3 CYS A 20 2.270 9.288 -1.876 1.00 1.06 H new ATOM 290 N LEU A 21 0.168 8.875 1.332 1.00 0.97 N ATOM 291 CA LEU A 21 -1.096 9.551 1.606 1.00 0.96 C ATOM 292 C LEU A 21 -1.582 10.285 0.363 1.00 0.92 C ATOM 293 O LEU A 21 -1.867 11.479 0.382 1.00 0.97 O ATOM 294 CB LEU A 21 -0.977 10.440 2.846 1.00 1.10 C ATOM 295 CG LEU A 21 -0.707 9.598 4.102 1.00 1.18 C ATOM 296 CD1 LEU A 21 -0.326 10.515 5.257 1.00 1.41 C ATOM 297 CD2 LEU A 21 -1.931 8.769 4.515 1.00 1.11 C ATOM 0 H LEU A 21 0.224 7.953 1.765 1.00 0.97 H new ATOM 0 HA LEU A 21 -1.864 8.814 1.844 1.00 0.96 H new ATOM 0 HB2 LEU A 21 -0.171 11.160 2.706 1.00 1.10 H new ATOM 0 HB3 LEU A 21 -1.896 11.012 2.978 1.00 1.10 H new ATOM 0 HG LEU A 21 0.106 8.912 3.866 1.00 1.18 H new ATOM 0 HD11 LEU A 21 -0.134 9.917 6.148 1.00 1.41 H new ATOM 0 HD12 LEU A 21 0.572 11.075 4.996 1.00 1.41 H new ATOM 0 HD13 LEU A 21 -1.142 11.210 5.455 1.00 1.41 H new ATOM 0 HD21 LEU A 21 -1.694 8.190 5.407 1.00 1.11 H new ATOM 0 HD22 LEU A 21 -2.767 9.435 4.727 1.00 1.11 H new ATOM 0 HD23 LEU A 21 -2.202 8.092 3.705 1.00 1.11 H new ATOM 309 N SER A 22 -1.668 9.538 -0.736 1.00 0.93 N ATOM 310 CA SER A 22 -2.075 10.043 -2.032 1.00 0.91 C ATOM 311 C SER A 22 -3.033 9.025 -2.627 1.00 0.87 C ATOM 312 O SER A 22 -2.834 7.821 -2.465 1.00 0.81 O ATOM 313 CB SER A 22 -0.851 10.239 -2.929 1.00 0.98 C ATOM 314 OG SER A 22 0.009 11.224 -2.394 1.00 2.09 O ATOM 0 H SER A 22 -1.450 8.542 -0.743 1.00 0.93 H new ATOM 0 HA SER A 22 -2.565 11.012 -1.941 1.00 0.91 H new ATOM 0 HB2 SER A 22 -0.313 9.296 -3.030 1.00 0.98 H new ATOM 0 HB3 SER A 22 -1.170 10.533 -3.929 1.00 0.98 H new ATOM 0 HG SER A 22 0.367 10.915 -1.536 1.00 2.09 H new ATOM 320 N ILE A 23 -4.088 9.509 -3.272 1.00 0.94 N ATOM 321 CA ILE A 23 -5.110 8.715 -3.925 1.00 0.96 C ATOM 322 C ILE A 23 -4.446 7.927 -5.063 1.00 0.91 C ATOM 323 O ILE A 23 -3.360 8.290 -5.519 1.00 0.93 O ATOM 324 CB ILE A 23 -6.162 9.718 -4.431 1.00 1.03 C ATOM 325 CG1 ILE A 23 -6.812 10.482 -3.252 1.00 1.15 C ATOM 326 CG2 ILE A 23 -7.201 9.067 -5.339 1.00 1.18 C ATOM 327 CD1 ILE A 23 -8.138 9.902 -2.764 1.00 1.82 C ATOM 0 H ILE A 23 -4.258 10.511 -3.355 1.00 0.94 H new ATOM 0 HA ILE A 23 -5.590 7.989 -3.269 1.00 0.96 H new ATOM 0 HB ILE A 23 -5.641 10.448 -5.050 1.00 1.03 H new ATOM 0 HG12 ILE A 23 -6.110 10.499 -2.418 1.00 1.15 H new ATOM 0 HG13 ILE A 23 -6.974 11.517 -3.554 1.00 1.15 H new ATOM 0 HG21 ILE A 23 -7.919 9.818 -5.668 1.00 1.18 H new ATOM 0 HG22 ILE A 23 -6.705 8.635 -6.208 1.00 1.18 H new ATOM 0 HG23 ILE A 23 -7.722 8.282 -4.791 1.00 1.18 H new ATOM 0 HD11 ILE A 23 -8.516 10.504 -1.937 1.00 1.82 H new ATOM 0 HD12 ILE A 23 -8.861 9.911 -3.580 1.00 1.82 H new ATOM 0 HD13 ILE A 23 -7.985 8.877 -2.426 1.00 1.82 H new ATOM 339 N LEU A 24 -5.086 6.842 -5.495 1.00 0.87 N ATOM 340 CA LEU A 24 -4.644 5.988 -6.578 1.00 0.83 C ATOM 341 C LEU A 24 -5.453 6.339 -7.833 1.00 0.88 C ATOM 342 O LEU A 24 -5.829 7.491 -8.031 1.00 0.91 O ATOM 343 CB LEU A 24 -4.850 4.535 -6.109 1.00 0.76 C ATOM 344 CG LEU A 24 -4.080 4.247 -4.811 1.00 0.75 C ATOM 345 CD1 LEU A 24 -4.511 2.924 -4.209 1.00 0.74 C ATOM 346 CD2 LEU A 24 -2.593 4.198 -5.112 1.00 0.72 C ATOM 0 H LEU A 24 -5.962 6.527 -5.078 1.00 0.87 H new ATOM 0 HA LEU A 24 -3.593 6.124 -6.833 1.00 0.83 H new ATOM 0 HB2 LEU A 24 -5.913 4.350 -5.952 1.00 0.76 H new ATOM 0 HB3 LEU A 24 -4.519 3.849 -6.889 1.00 0.76 H new ATOM 0 HG LEU A 24 -4.295 5.041 -4.096 1.00 0.75 H new ATOM 0 HD11 LEU A 24 -3.952 2.743 -3.291 1.00 0.74 H new ATOM 0 HD12 LEU A 24 -5.577 2.957 -3.984 1.00 0.74 H new ATOM 0 HD13 LEU A 24 -4.314 2.120 -4.918 1.00 0.74 H new ATOM 0 HD21 LEU A 24 -2.042 3.994 -4.194 1.00 0.72 H new ATOM 0 HD22 LEU A 24 -2.394 3.409 -5.837 1.00 0.72 H new ATOM 0 HD23 LEU A 24 -2.273 5.156 -5.522 1.00 0.72 H new ATOM 358 N GLU A 25 -5.736 5.361 -8.687 1.00 0.96 N ATOM 359 CA GLU A 25 -6.779 5.432 -9.693 1.00 1.06 C ATOM 360 C GLU A 25 -7.212 4.012 -10.068 1.00 1.12 C ATOM 361 O GLU A 25 -6.571 3.033 -9.677 1.00 1.12 O ATOM 362 CB GLU A 25 -6.308 6.219 -10.923 1.00 1.06 C ATOM 363 CG GLU A 25 -5.200 5.529 -11.729 1.00 1.07 C ATOM 364 CD GLU A 25 -4.825 6.341 -12.972 1.00 1.19 C ATOM 365 OE1 GLU A 25 -5.718 6.528 -13.830 1.00 2.47 O ATOM 366 OE2 GLU A 25 -3.650 6.764 -13.061 1.00 1.50 O ATOM 0 H GLU A 25 -5.230 4.475 -8.695 1.00 0.96 H new ATOM 0 HA GLU A 25 -7.637 5.967 -9.285 1.00 1.06 H new ATOM 0 HB2 GLU A 25 -7.162 6.393 -11.577 1.00 1.06 H new ATOM 0 HB3 GLU A 25 -5.950 7.196 -10.599 1.00 1.06 H new ATOM 0 HG2 GLU A 25 -4.320 5.396 -11.100 1.00 1.07 H new ATOM 0 HG3 GLU A 25 -5.531 4.535 -12.028 1.00 1.07 H new ATOM 373 N GLU A 26 -8.291 3.902 -10.847 1.00 1.23 N ATOM 374 CA GLU A 26 -8.795 2.631 -11.346 1.00 1.27 C ATOM 375 C GLU A 26 -7.757 2.010 -12.285 1.00 1.24 C ATOM 376 O GLU A 26 -7.640 2.408 -13.443 1.00 1.33 O ATOM 377 CB GLU A 26 -10.145 2.878 -12.046 1.00 1.38 C ATOM 378 CG GLU A 26 -10.751 1.648 -12.738 1.00 1.42 C ATOM 379 CD GLU A 26 -10.981 0.482 -11.776 1.00 2.04 C ATOM 380 OE1 GLU A 26 -12.166 0.169 -11.524 1.00 2.97 O ATOM 381 OE2 GLU A 26 -9.962 -0.087 -11.326 1.00 3.11 O ATOM 0 H GLU A 26 -8.842 4.705 -11.149 1.00 1.23 H new ATOM 0 HA GLU A 26 -8.961 1.926 -10.532 1.00 1.27 H new ATOM 0 HB2 GLU A 26 -10.857 3.249 -11.309 1.00 1.38 H new ATOM 0 HB3 GLU A 26 -10.014 3.666 -12.788 1.00 1.38 H new ATOM 0 HG2 GLU A 26 -11.699 1.926 -13.199 1.00 1.42 H new ATOM 0 HG3 GLU A 26 -10.089 1.325 -13.541 1.00 1.42 H new ATOM 388 N GLY A 27 -6.998 1.033 -11.784 1.00 1.31 N ATOM 389 CA GLY A 27 -6.051 0.269 -12.581 1.00 1.43 C ATOM 390 C GLY A 27 -4.622 0.808 -12.508 1.00 1.32 C ATOM 391 O GLY A 27 -3.868 0.653 -13.466 1.00 1.43 O ATOM 0 H GLY A 27 -7.028 0.752 -10.804 1.00 1.31 H new ATOM 0 HA2 GLY A 27 -6.058 -0.768 -12.245 1.00 1.43 H new ATOM 0 HA3 GLY A 27 -6.379 0.269 -13.621 1.00 1.43 H new ATOM 395 N GLU A 28 -4.219 1.415 -11.388 1.00 1.25 N ATOM 396 CA GLU A 28 -2.846 1.865 -11.204 1.00 1.11 C ATOM 397 C GLU A 28 -1.950 0.693 -10.784 1.00 0.92 C ATOM 398 O GLU A 28 -2.425 -0.363 -10.361 1.00 0.91 O ATOM 399 CB GLU A 28 -2.809 2.964 -10.132 1.00 1.11 C ATOM 400 CG GLU A 28 -1.750 4.040 -10.417 1.00 1.15 C ATOM 401 CD GLU A 28 -1.572 5.010 -9.248 1.00 1.83 C ATOM 402 OE1 GLU A 28 -2.323 4.907 -8.256 1.00 2.87 O ATOM 403 OE2 GLU A 28 -0.612 5.813 -9.283 1.00 2.32 O ATOM 0 H GLU A 28 -4.831 1.604 -10.594 1.00 1.25 H new ATOM 0 HA GLU A 28 -2.473 2.264 -12.147 1.00 1.11 H new ATOM 0 HB2 GLU A 28 -3.790 3.435 -10.067 1.00 1.11 H new ATOM 0 HB3 GLU A 28 -2.608 2.511 -9.161 1.00 1.11 H new ATOM 0 HG2 GLU A 28 -0.796 3.558 -10.634 1.00 1.15 H new ATOM 0 HG3 GLU A 28 -2.035 4.599 -11.308 1.00 1.15 H new ATOM 410 N ASP A 29 -0.633 0.891 -10.842 1.00 0.85 N ATOM 411 CA ASP A 29 0.334 -0.076 -10.345 1.00 0.74 C ATOM 412 C ASP A 29 0.287 -0.091 -8.821 1.00 0.63 C ATOM 413 O ASP A 29 0.799 0.809 -8.152 1.00 0.65 O ATOM 414 CB ASP A 29 1.756 0.262 -10.791 1.00 0.83 C ATOM 415 CG ASP A 29 1.928 0.183 -12.300 1.00 1.44 C ATOM 416 OD1 ASP A 29 2.056 -0.966 -12.777 1.00 2.38 O ATOM 417 OD2 ASP A 29 1.936 1.259 -12.936 1.00 2.57 O ATOM 0 H ASP A 29 -0.210 1.731 -11.237 1.00 0.85 H new ATOM 0 HA ASP A 29 0.072 -1.052 -10.753 1.00 0.74 H new ATOM 0 HB2 ASP A 29 2.011 1.266 -10.452 1.00 0.83 H new ATOM 0 HB3 ASP A 29 2.456 -0.423 -10.313 1.00 0.83 H new ATOM 422 N VAL A 30 -0.292 -1.145 -8.259 1.00 0.58 N ATOM 423 CA VAL A 30 -0.450 -1.312 -6.827 1.00 0.59 C ATOM 424 C VAL A 30 -0.138 -2.760 -6.480 1.00 0.56 C ATOM 425 O VAL A 30 0.110 -3.585 -7.360 1.00 0.65 O ATOM 426 CB VAL A 30 -1.862 -0.883 -6.379 1.00 0.73 C ATOM 427 CG1 VAL A 30 -2.149 0.570 -6.767 1.00 0.74 C ATOM 428 CG2 VAL A 30 -2.960 -1.775 -6.970 1.00 0.86 C ATOM 0 H VAL A 30 -0.671 -1.921 -8.801 1.00 0.58 H new ATOM 0 HA VAL A 30 0.244 -0.668 -6.286 1.00 0.59 H new ATOM 0 HB VAL A 30 -1.876 -0.987 -5.294 1.00 0.73 H new ATOM 0 HG11 VAL A 30 -3.152 0.843 -6.438 1.00 0.74 H new ATOM 0 HG12 VAL A 30 -1.420 1.225 -6.290 1.00 0.74 H new ATOM 0 HG13 VAL A 30 -2.080 0.678 -7.849 1.00 0.74 H new ATOM 0 HG21 VAL A 30 -3.934 -1.430 -6.624 1.00 0.86 H new ATOM 0 HG22 VAL A 30 -2.923 -1.725 -8.058 1.00 0.86 H new ATOM 0 HG23 VAL A 30 -2.804 -2.805 -6.649 1.00 0.86 H new ATOM 438 N ARG A 31 -0.133 -3.079 -5.191 1.00 0.57 N ATOM 439 CA ARG A 31 0.152 -4.407 -4.685 1.00 0.56 C ATOM 440 C ARG A 31 -0.883 -4.720 -3.627 1.00 0.55 C ATOM 441 O ARG A 31 -1.565 -3.823 -3.131 1.00 0.61 O ATOM 442 CB ARG A 31 1.574 -4.441 -4.100 1.00 0.64 C ATOM 443 CG ARG A 31 2.563 -5.045 -5.087 1.00 0.86 C ATOM 444 CD ARG A 31 2.533 -6.569 -5.130 1.00 1.14 C ATOM 445 NE ARG A 31 3.262 -7.013 -6.321 1.00 2.04 N ATOM 446 CZ ARG A 31 3.341 -8.259 -6.787 1.00 2.82 C ATOM 447 NH1 ARG A 31 3.964 -8.476 -7.943 1.00 4.05 N ATOM 448 NH2 ARG A 31 2.797 -9.267 -6.102 1.00 2.96 N ATOM 0 H ARG A 31 -0.332 -2.402 -4.455 1.00 0.57 H new ATOM 0 HA ARG A 31 0.104 -5.153 -5.478 1.00 0.56 H new ATOM 0 HB2 ARG A 31 1.887 -3.430 -3.841 1.00 0.64 H new ATOM 0 HB3 ARG A 31 1.576 -5.022 -3.178 1.00 0.64 H new ATOM 0 HG2 ARG A 31 2.350 -4.658 -6.084 1.00 0.86 H new ATOM 0 HG3 ARG A 31 3.569 -4.717 -4.826 1.00 0.86 H new ATOM 0 HD2 ARG A 31 2.989 -6.983 -4.230 1.00 1.14 H new ATOM 0 HD3 ARG A 31 1.504 -6.927 -5.160 1.00 1.14 H new ATOM 0 HE ARG A 31 3.760 -6.295 -6.847 1.00 2.04 H new ATOM 0 HH11 ARG A 31 4.372 -7.695 -8.457 1.00 4.05 H new ATOM 0 HH12 ARG A 31 4.034 -9.423 -8.315 1.00 4.05 H new ATOM 0 HH21 ARG A 31 2.319 -9.085 -5.219 1.00 2.96 H new ATOM 0 HH22 ARG A 31 2.859 -10.220 -6.461 1.00 2.96 H new ATOM 462 N ARG A 32 -0.974 -5.997 -3.263 1.00 0.68 N ATOM 463 CA ARG A 32 -1.871 -6.461 -2.228 1.00 0.78 C ATOM 464 C ARG A 32 -1.013 -7.007 -1.104 1.00 0.73 C ATOM 465 O ARG A 32 0.007 -7.641 -1.353 1.00 1.00 O ATOM 466 CB ARG A 32 -2.811 -7.534 -2.800 1.00 1.10 C ATOM 467 CG ARG A 32 -3.632 -8.253 -1.716 1.00 1.78 C ATOM 468 CD ARG A 32 -4.572 -7.296 -0.966 1.00 0.89 C ATOM 469 NE ARG A 32 -5.854 -7.135 -1.672 1.00 1.48 N ATOM 470 CZ ARG A 32 -6.831 -8.053 -1.717 1.00 2.08 C ATOM 471 NH1 ARG A 32 -7.925 -7.833 -2.451 1.00 2.67 N ATOM 472 NH2 ARG A 32 -6.713 -9.193 -1.034 1.00 2.96 N ATOM 0 H ARG A 32 -0.418 -6.740 -3.687 1.00 0.68 H new ATOM 0 HA ARG A 32 -2.499 -5.655 -1.849 1.00 0.78 H new ATOM 0 HB2 ARG A 32 -3.491 -7.070 -3.515 1.00 1.10 H new ATOM 0 HB3 ARG A 32 -2.223 -8.269 -3.350 1.00 1.10 H new ATOM 0 HG2 ARG A 32 -4.218 -9.049 -2.175 1.00 1.78 H new ATOM 0 HG3 ARG A 32 -2.955 -8.726 -1.004 1.00 1.78 H new ATOM 0 HD2 ARG A 32 -4.754 -7.677 0.039 1.00 0.89 H new ATOM 0 HD3 ARG A 32 -4.091 -6.324 -0.856 1.00 0.89 H new ATOM 0 HE ARG A 32 -6.012 -6.256 -2.166 1.00 1.48 H new ATOM 0 HH11 ARG A 32 -8.019 -6.965 -2.979 1.00 2.67 H new ATOM 0 HH12 ARG A 32 -8.666 -8.533 -2.484 1.00 2.67 H new ATOM 0 HH21 ARG A 32 -5.878 -9.369 -0.475 1.00 2.96 H new ATOM 0 HH22 ARG A 32 -7.458 -9.889 -1.070 1.00 2.96 H new ATOM 486 N LEU A 33 -1.466 -6.772 0.122 1.00 0.58 N ATOM 487 CA LEU A 33 -0.910 -7.275 1.357 1.00 0.46 C ATOM 488 C LEU A 33 -2.083 -7.828 2.163 1.00 0.40 C ATOM 489 O LEU A 33 -3.226 -7.429 1.923 1.00 0.47 O ATOM 490 CB LEU A 33 -0.154 -6.162 2.107 1.00 0.43 C ATOM 491 CG LEU A 33 -0.638 -4.734 1.807 1.00 0.49 C ATOM 492 CD1 LEU A 33 -0.372 -3.858 3.029 1.00 0.57 C ATOM 493 CD2 LEU A 33 0.131 -4.124 0.624 1.00 0.77 C ATOM 0 H LEU A 33 -2.285 -6.186 0.282 1.00 0.58 H new ATOM 0 HA LEU A 33 -0.176 -8.061 1.180 1.00 0.46 H new ATOM 0 HB2 LEU A 33 -0.242 -6.342 3.178 1.00 0.43 H new ATOM 0 HB3 LEU A 33 0.905 -6.231 1.858 1.00 0.43 H new ATOM 0 HG LEU A 33 -1.700 -4.779 1.565 1.00 0.49 H new ATOM 0 HD11 LEU A 33 -0.711 -2.842 2.829 1.00 0.57 H new ATOM 0 HD12 LEU A 33 -0.911 -4.258 3.888 1.00 0.57 H new ATOM 0 HD13 LEU A 33 0.697 -3.848 3.244 1.00 0.57 H new ATOM 0 HD21 LEU A 33 -0.233 -3.114 0.435 1.00 0.77 H new ATOM 0 HD22 LEU A 33 1.194 -4.088 0.861 1.00 0.77 H new ATOM 0 HD23 LEU A 33 -0.022 -4.737 -0.264 1.00 0.77 H new ATOM 505 N PRO A 34 -1.829 -8.747 3.104 1.00 0.39 N ATOM 506 CA PRO A 34 -2.876 -9.487 3.794 1.00 0.47 C ATOM 507 C PRO A 34 -3.770 -8.574 4.634 1.00 0.55 C ATOM 508 O PRO A 34 -4.949 -8.863 4.805 1.00 0.68 O ATOM 509 CB PRO A 34 -2.160 -10.557 4.621 1.00 0.59 C ATOM 510 CG PRO A 34 -0.733 -10.035 4.774 1.00 0.54 C ATOM 511 CD PRO A 34 -0.506 -9.138 3.561 1.00 0.44 C ATOM 0 HA PRO A 34 -3.565 -9.952 3.089 1.00 0.47 H new ATOM 0 HB2 PRO A 34 -2.638 -10.694 5.591 1.00 0.59 H new ATOM 0 HB3 PRO A 34 -2.177 -11.524 4.118 1.00 0.59 H new ATOM 0 HG2 PRO A 34 -0.614 -9.478 5.704 1.00 0.54 H new ATOM 0 HG3 PRO A 34 -0.014 -10.854 4.799 1.00 0.54 H new ATOM 0 HD2 PRO A 34 0.090 -8.265 3.827 1.00 0.44 H new ATOM 0 HD3 PRO A 34 0.037 -9.668 2.779 1.00 0.44 H new ATOM 519 N CYS A 35 -3.250 -7.422 5.070 1.00 0.55 N ATOM 520 CA CYS A 35 -3.992 -6.366 5.757 1.00 0.69 C ATOM 521 C CYS A 35 -4.937 -5.609 4.787 1.00 0.80 C ATOM 522 O CYS A 35 -5.325 -4.478 5.066 1.00 1.22 O ATOM 523 CB CYS A 35 -2.912 -5.469 6.393 1.00 0.82 C ATOM 524 SG CYS A 35 -3.542 -4.110 7.431 1.00 1.44 S ATOM 0 H CYS A 35 -2.263 -7.193 4.948 1.00 0.55 H new ATOM 0 HA CYS A 35 -4.664 -6.756 6.522 1.00 0.69 H new ATOM 0 HB2 CYS A 35 -2.255 -6.093 6.999 1.00 0.82 H new ATOM 0 HB3 CYS A 35 -2.301 -5.043 5.597 1.00 0.82 H new ATOM 0 HG CYS A 35 -3.650 -3.031 6.714 1.00 1.44 H new ATOM 529 N MET A 36 -5.326 -6.210 3.651 1.00 0.69 N ATOM 530 CA MET A 36 -6.267 -5.688 2.660 1.00 0.83 C ATOM 531 C MET A 36 -6.080 -4.195 2.409 1.00 0.75 C ATOM 532 O MET A 36 -7.032 -3.418 2.382 1.00 0.96 O ATOM 533 CB MET A 36 -7.708 -6.044 3.043 1.00 1.07 C ATOM 534 CG MET A 36 -7.902 -7.564 3.041 1.00 2.26 C ATOM 535 SD MET A 36 -9.598 -8.114 2.706 1.00 2.96 S ATOM 536 CE MET A 36 -9.743 -7.665 0.954 1.00 5.14 C ATOM 0 H MET A 36 -4.968 -7.128 3.389 1.00 0.69 H new ATOM 0 HA MET A 36 -6.050 -6.174 1.709 1.00 0.83 H new ATOM 0 HB2 MET A 36 -7.938 -5.643 4.030 1.00 1.07 H new ATOM 0 HB3 MET A 36 -8.402 -5.582 2.341 1.00 1.07 H new ATOM 0 HG2 MET A 36 -7.239 -8.000 2.293 1.00 2.26 H new ATOM 0 HG3 MET A 36 -7.592 -7.957 4.009 1.00 2.26 H new ATOM 0 HE1 MET A 36 -10.577 -8.206 0.508 1.00 5.14 H new ATOM 0 HE2 MET A 36 -9.918 -6.593 0.866 1.00 5.14 H new ATOM 0 HE3 MET A 36 -8.821 -7.926 0.434 1.00 5.14 H new ATOM 546 N HIS A 37 -4.832 -3.803 2.176 1.00 0.74 N ATOM 547 CA HIS A 37 -4.438 -2.409 2.155 1.00 0.59 C ATOM 548 C HIS A 37 -3.643 -2.209 0.866 1.00 0.79 C ATOM 549 O HIS A 37 -2.434 -2.397 0.839 1.00 1.76 O ATOM 550 CB HIS A 37 -3.638 -2.110 3.444 1.00 0.59 C ATOM 551 CG HIS A 37 -4.262 -1.137 4.425 1.00 0.69 C ATOM 552 ND1 HIS A 37 -3.957 -1.027 5.793 1.00 0.83 N ATOM 553 CD2 HIS A 37 -5.129 -0.132 4.092 1.00 0.89 C ATOM 554 CE1 HIS A 37 -4.666 0.020 6.240 1.00 1.08 C ATOM 555 NE2 HIS A 37 -5.381 0.576 5.246 1.00 1.10 N ATOM 0 H HIS A 37 -4.065 -4.451 1.996 1.00 0.74 H new ATOM 0 HA HIS A 37 -5.276 -1.711 2.150 1.00 0.59 H new ATOM 0 HB2 HIS A 37 -3.466 -3.053 3.963 1.00 0.59 H new ATOM 0 HB3 HIS A 37 -2.661 -1.722 3.155 1.00 0.59 H new ATOM 0 HD2 HIS A 37 -5.537 0.068 3.112 1.00 0.89 H new ATOM 0 HE1 HIS A 37 -4.663 0.370 7.262 1.00 1.08 H new ATOM 0 HE2 HIS A 37 -6.001 1.381 5.332 1.00 1.10 H new ATOM 563 N LEU A 38 -4.334 -1.936 -0.241 1.00 0.64 N ATOM 564 CA LEU A 38 -3.686 -1.907 -1.552 1.00 0.72 C ATOM 565 C LEU A 38 -2.918 -0.602 -1.746 1.00 0.57 C ATOM 566 O LEU A 38 -3.493 0.475 -1.634 1.00 0.73 O ATOM 567 CB LEU A 38 -4.686 -2.145 -2.695 1.00 1.26 C ATOM 568 CG LEU A 38 -5.780 -1.074 -2.871 1.00 1.08 C ATOM 569 CD1 LEU A 38 -5.692 -0.477 -4.277 1.00 1.62 C ATOM 570 CD2 LEU A 38 -7.164 -1.684 -2.659 1.00 2.73 C ATOM 0 H LEU A 38 -5.334 -1.733 -0.257 1.00 0.64 H new ATOM 0 HA LEU A 38 -2.972 -2.730 -1.583 1.00 0.72 H new ATOM 0 HB2 LEU A 38 -4.128 -2.223 -3.628 1.00 1.26 H new ATOM 0 HB3 LEU A 38 -5.171 -3.108 -2.532 1.00 1.26 H new ATOM 0 HG LEU A 38 -5.625 -0.290 -2.130 1.00 1.08 H new ATOM 0 HD11 LEU A 38 -6.466 0.280 -4.400 1.00 1.62 H new ATOM 0 HD12 LEU A 38 -4.712 -0.020 -4.418 1.00 1.62 H new ATOM 0 HD13 LEU A 38 -5.835 -1.265 -5.016 1.00 1.62 H new ATOM 0 HD21 LEU A 38 -7.925 -0.914 -2.787 1.00 2.73 H new ATOM 0 HD22 LEU A 38 -7.327 -2.479 -3.387 1.00 2.73 H new ATOM 0 HD23 LEU A 38 -7.230 -2.095 -1.652 1.00 2.73 H new ATOM 582 N PHE A 39 -1.619 -0.685 -2.036 1.00 0.49 N ATOM 583 CA PHE A 39 -0.735 0.479 -2.055 1.00 0.49 C ATOM 584 C PHE A 39 0.149 0.441 -3.307 1.00 0.54 C ATOM 585 O PHE A 39 0.357 -0.633 -3.867 1.00 0.87 O ATOM 586 CB PHE A 39 0.122 0.474 -0.778 1.00 0.77 C ATOM 587 CG PHE A 39 -0.600 0.554 0.562 1.00 0.93 C ATOM 588 CD1 PHE A 39 -0.041 -0.068 1.697 1.00 1.61 C ATOM 589 CD2 PHE A 39 -1.812 1.254 0.704 1.00 2.60 C ATOM 590 CE1 PHE A 39 -0.687 0.019 2.943 1.00 1.64 C ATOM 591 CE2 PHE A 39 -2.469 1.328 1.942 1.00 2.90 C ATOM 592 CZ PHE A 39 -1.894 0.723 3.067 1.00 1.59 C ATOM 0 H PHE A 39 -1.151 -1.562 -2.264 1.00 0.49 H new ATOM 0 HA PHE A 39 -1.324 1.396 -2.085 1.00 0.49 H new ATOM 0 HB2 PHE A 39 0.723 -0.436 -0.781 1.00 0.77 H new ATOM 0 HB3 PHE A 39 0.815 1.314 -0.836 1.00 0.77 H new ATOM 0 HD1 PHE A 39 0.887 -0.613 1.609 1.00 1.61 H new ATOM 0 HD2 PHE A 39 -2.245 1.744 -0.156 1.00 2.60 H new ATOM 0 HE1 PHE A 39 -0.252 -0.458 3.809 1.00 1.64 H new ATOM 0 HE2 PHE A 39 -3.412 1.848 2.027 1.00 2.90 H new ATOM 0 HZ PHE A 39 -2.379 0.798 4.029 1.00 1.59 H new ATOM 602 N HIS A 40 0.673 1.592 -3.755 1.00 0.50 N ATOM 603 CA HIS A 40 1.453 1.683 -4.997 1.00 0.58 C ATOM 604 C HIS A 40 2.627 0.717 -4.999 1.00 0.71 C ATOM 605 O HIS A 40 3.316 0.603 -3.990 1.00 0.95 O ATOM 606 CB HIS A 40 2.105 3.056 -5.170 1.00 0.64 C ATOM 607 CG HIS A 40 1.195 4.205 -5.465 1.00 0.74 C ATOM 608 ND1 HIS A 40 1.035 5.309 -4.639 1.00 0.90 N ATOM 609 CD2 HIS A 40 0.521 4.396 -6.630 1.00 0.91 C ATOM 610 CE1 HIS A 40 0.245 6.158 -5.322 1.00 1.18 C ATOM 611 NE2 HIS A 40 -0.073 5.631 -6.523 1.00 1.15 N ATOM 0 H HIS A 40 0.568 2.482 -3.268 1.00 0.50 H new ATOM 0 HA HIS A 40 0.732 1.467 -5.786 1.00 0.58 H new ATOM 0 HB2 HIS A 40 2.658 3.286 -4.259 1.00 0.64 H new ATOM 0 HB3 HIS A 40 2.835 2.986 -5.976 1.00 0.64 H new ATOM 0 HD1 HIS A 40 1.432 5.448 -3.710 1.00 0.90 H new ATOM 0 HD2 HIS A 40 0.464 3.717 -7.468 1.00 0.91 H new ATOM 0 HE1 HIS A 40 -0.086 7.121 -4.961 1.00 1.18 H new ATOM 0 HE2 HIS A 40 -0.656 6.075 -7.232 1.00 1.15 H new ATOM 619 N GLN A 41 2.976 0.183 -6.169 1.00 0.67 N ATOM 620 CA GLN A 41 4.135 -0.685 -6.381 1.00 0.75 C ATOM 621 C GLN A 41 5.494 0.033 -6.330 1.00 0.92 C ATOM 622 O GLN A 41 6.496 -0.508 -6.784 1.00 1.80 O ATOM 623 CB GLN A 41 3.944 -1.416 -7.723 1.00 0.61 C ATOM 624 CG GLN A 41 3.508 -2.843 -7.389 1.00 1.17 C ATOM 625 CD GLN A 41 3.399 -3.813 -8.565 1.00 0.99 C ATOM 626 OE1 GLN A 41 3.722 -4.994 -8.419 1.00 1.93 O ATOM 627 NE2 GLN A 41 2.924 -3.368 -9.721 1.00 1.37 N ATOM 0 H GLN A 41 2.443 0.348 -7.023 1.00 0.67 H new ATOM 0 HA GLN A 41 4.174 -1.388 -5.549 1.00 0.75 H new ATOM 0 HB2 GLN A 41 3.193 -0.915 -8.333 1.00 0.61 H new ATOM 0 HB3 GLN A 41 4.871 -1.419 -8.297 1.00 0.61 H new ATOM 0 HG2 GLN A 41 4.215 -3.257 -6.669 1.00 1.17 H new ATOM 0 HG3 GLN A 41 2.538 -2.797 -6.893 1.00 1.17 H new ATOM 0 HE21 GLN A 41 2.662 -2.387 -9.821 1.00 1.37 H new ATOM 0 HE22 GLN A 41 2.820 -4.007 -10.510 1.00 1.37 H new ATOM 636 N VAL A 42 5.555 1.224 -5.740 1.00 0.99 N ATOM 637 CA VAL A 42 6.788 1.961 -5.496 1.00 1.02 C ATOM 638 C VAL A 42 6.855 2.233 -3.998 1.00 0.94 C ATOM 639 O VAL A 42 7.746 1.736 -3.313 1.00 0.83 O ATOM 640 CB VAL A 42 6.822 3.239 -6.352 1.00 1.13 C ATOM 641 CG1 VAL A 42 8.112 4.032 -6.115 1.00 1.26 C ATOM 642 CG2 VAL A 42 6.728 2.885 -7.840 1.00 1.24 C ATOM 0 H VAL A 42 4.724 1.715 -5.410 1.00 0.99 H new ATOM 0 HA VAL A 42 7.670 1.392 -5.789 1.00 1.02 H new ATOM 0 HB VAL A 42 5.969 3.851 -6.059 1.00 1.13 H new ATOM 0 HG11 VAL A 42 8.106 4.929 -6.734 1.00 1.26 H new ATOM 0 HG12 VAL A 42 8.177 4.316 -5.065 1.00 1.26 H new ATOM 0 HG13 VAL A 42 8.972 3.415 -6.378 1.00 1.26 H new ATOM 0 HG21 VAL A 42 6.753 3.799 -8.434 1.00 1.24 H new ATOM 0 HG22 VAL A 42 7.569 2.249 -8.117 1.00 1.24 H new ATOM 0 HG23 VAL A 42 5.795 2.355 -8.030 1.00 1.24 H new ATOM 652 N CYS A 43 5.861 2.953 -3.473 1.00 0.98 N ATOM 653 CA CYS A 43 5.733 3.229 -2.053 1.00 0.90 C ATOM 654 C CYS A 43 5.876 1.924 -1.257 1.00 0.78 C ATOM 655 O CYS A 43 6.645 1.829 -0.303 1.00 0.71 O ATOM 656 CB CYS A 43 4.336 3.817 -1.809 1.00 0.81 C ATOM 657 SG CYS A 43 3.961 5.227 -2.881 1.00 0.88 S ATOM 0 H CYS A 43 5.116 3.363 -4.036 1.00 0.98 H new ATOM 0 HA CYS A 43 6.507 3.927 -1.734 1.00 0.90 H new ATOM 0 HB2 CYS A 43 3.589 3.039 -1.967 1.00 0.81 H new ATOM 0 HB3 CYS A 43 4.257 4.129 -0.768 1.00 0.81 H new ATOM 662 N VAL A 44 5.083 0.916 -1.626 1.00 0.76 N ATOM 663 CA VAL A 44 4.976 -0.304 -0.851 1.00 0.68 C ATOM 664 C VAL A 44 6.079 -1.300 -1.175 1.00 0.52 C ATOM 665 O VAL A 44 6.302 -2.228 -0.407 1.00 0.46 O ATOM 666 CB VAL A 44 3.585 -0.903 -1.021 1.00 0.93 C ATOM 667 CG1 VAL A 44 3.485 -1.849 -2.210 1.00 1.00 C ATOM 668 CG2 VAL A 44 3.224 -1.684 0.234 1.00 1.05 C ATOM 0 H VAL A 44 4.504 0.930 -2.466 1.00 0.76 H new ATOM 0 HA VAL A 44 5.115 -0.052 0.200 1.00 0.68 H new ATOM 0 HB VAL A 44 2.902 -0.072 -1.195 1.00 0.93 H new ATOM 0 HG11 VAL A 44 2.471 -2.243 -2.278 1.00 1.00 H new ATOM 0 HG12 VAL A 44 3.727 -1.309 -3.126 1.00 1.00 H new ATOM 0 HG13 VAL A 44 4.186 -2.673 -2.079 1.00 1.00 H new ATOM 0 HG21 VAL A 44 2.230 -2.116 0.120 1.00 1.05 H new ATOM 0 HG22 VAL A 44 3.951 -2.482 0.388 1.00 1.05 H new ATOM 0 HG23 VAL A 44 3.233 -1.015 1.094 1.00 1.05 H new ATOM 678 N ASP A 45 6.771 -1.117 -2.295 1.00 0.57 N ATOM 679 CA ASP A 45 7.988 -1.868 -2.578 1.00 0.55 C ATOM 680 C ASP A 45 8.976 -1.581 -1.454 1.00 0.41 C ATOM 681 O ASP A 45 9.329 -2.466 -0.676 1.00 0.47 O ATOM 682 CB ASP A 45 8.565 -1.485 -3.945 1.00 0.68 C ATOM 683 CG ASP A 45 9.969 -2.060 -4.113 1.00 1.20 C ATOM 684 OD1 ASP A 45 10.928 -1.351 -3.726 1.00 2.49 O ATOM 685 OD2 ASP A 45 10.051 -3.206 -4.603 1.00 1.84 O ATOM 0 H ASP A 45 6.508 -0.453 -3.023 1.00 0.57 H new ATOM 0 HA ASP A 45 7.775 -2.936 -2.622 1.00 0.55 H new ATOM 0 HB2 ASP A 45 7.916 -1.857 -4.738 1.00 0.68 H new ATOM 0 HB3 ASP A 45 8.596 -0.400 -4.042 1.00 0.68 H new ATOM 690 N GLN A 46 9.353 -0.309 -1.313 1.00 0.37 N ATOM 691 CA GLN A 46 10.263 0.102 -0.261 1.00 0.42 C ATOM 692 C GLN A 46 9.694 -0.190 1.122 1.00 0.45 C ATOM 693 O GLN A 46 10.456 -0.465 2.037 1.00 0.60 O ATOM 694 CB GLN A 46 10.633 1.580 -0.435 1.00 0.54 C ATOM 695 CG GLN A 46 11.658 1.774 -1.561 1.00 0.67 C ATOM 696 CD GLN A 46 13.073 1.463 -1.083 1.00 1.70 C ATOM 697 OE1 GLN A 46 13.721 2.298 -0.463 1.00 2.38 O ATOM 698 NE2 GLN A 46 13.577 0.266 -1.351 1.00 2.94 N ATOM 0 H GLN A 46 9.038 0.449 -1.918 1.00 0.37 H new ATOM 0 HA GLN A 46 11.177 -0.486 -0.344 1.00 0.42 H new ATOM 0 HB2 GLN A 46 9.735 2.158 -0.655 1.00 0.54 H new ATOM 0 HB3 GLN A 46 11.040 1.967 0.499 1.00 0.54 H new ATOM 0 HG2 GLN A 46 11.405 1.127 -2.401 1.00 0.67 H new ATOM 0 HG3 GLN A 46 11.612 2.801 -1.924 1.00 0.67 H new ATOM 0 HE21 GLN A 46 13.023 -0.416 -1.868 1.00 2.94 H new ATOM 0 HE22 GLN A 46 14.519 0.028 -1.040 1.00 2.94 H new ATOM 707 N ALA A 47 8.377 -0.175 1.309 1.00 0.41 N ATOM 708 CA ALA A 47 7.816 -0.549 2.598 1.00 0.46 C ATOM 709 C ALA A 47 8.115 -2.015 2.945 1.00 0.46 C ATOM 710 O ALA A 47 8.738 -2.294 3.966 1.00 0.63 O ATOM 711 CB ALA A 47 6.320 -0.278 2.576 1.00 0.49 C ATOM 0 H ALA A 47 7.693 0.087 0.599 1.00 0.41 H new ATOM 0 HA ALA A 47 8.283 0.052 3.379 1.00 0.46 H new ATOM 0 HB1 ALA A 47 5.886 -0.554 3.537 1.00 0.49 H new ATOM 0 HB2 ALA A 47 6.145 0.782 2.390 1.00 0.49 H new ATOM 0 HB3 ALA A 47 5.855 -0.867 1.785 1.00 0.49 H new ATOM 717 N LEU A 48 7.654 -2.948 2.108 1.00 0.45 N ATOM 718 CA LEU A 48 7.801 -4.387 2.267 1.00 0.61 C ATOM 719 C LEU A 48 9.262 -4.765 2.485 1.00 0.79 C ATOM 720 O LEU A 48 9.565 -5.515 3.412 1.00 0.97 O ATOM 721 CB LEU A 48 7.171 -5.066 1.037 1.00 0.71 C ATOM 722 CG LEU A 48 7.233 -6.607 1.052 1.00 0.88 C ATOM 723 CD1 LEU A 48 6.017 -7.226 0.336 1.00 1.21 C ATOM 724 CD2 LEU A 48 8.496 -7.139 0.364 1.00 1.25 C ATOM 0 H LEU A 48 7.143 -2.702 1.260 1.00 0.45 H new ATOM 0 HA LEU A 48 7.279 -4.736 3.158 1.00 0.61 H new ATOM 0 HB2 LEU A 48 6.128 -4.758 0.963 1.00 0.71 H new ATOM 0 HB3 LEU A 48 7.675 -4.704 0.141 1.00 0.71 H new ATOM 0 HG LEU A 48 7.240 -6.892 2.104 1.00 0.88 H new ATOM 0 HD11 LEU A 48 6.092 -8.313 0.365 1.00 1.21 H new ATOM 0 HD12 LEU A 48 5.101 -6.912 0.837 1.00 1.21 H new ATOM 0 HD13 LEU A 48 5.996 -6.891 -0.701 1.00 1.21 H new ATOM 0 HD21 LEU A 48 8.498 -8.228 0.398 1.00 1.25 H new ATOM 0 HD22 LEU A 48 8.511 -6.809 -0.675 1.00 1.25 H new ATOM 0 HD23 LEU A 48 9.378 -6.759 0.879 1.00 1.25 H new ATOM 736 N ILE A 49 10.171 -4.270 1.642 1.00 0.78 N ATOM 737 CA ILE A 49 11.590 -4.557 1.817 1.00 0.96 C ATOM 738 C ILE A 49 12.107 -3.929 3.112 1.00 1.00 C ATOM 739 O ILE A 49 12.946 -4.524 3.778 1.00 1.17 O ATOM 740 CB ILE A 49 12.413 -4.139 0.583 1.00 1.00 C ATOM 741 CG1 ILE A 49 12.507 -2.621 0.416 1.00 0.94 C ATOM 742 CG2 ILE A 49 11.853 -4.810 -0.679 1.00 1.02 C ATOM 743 CD1 ILE A 49 13.795 -2.050 1.021 1.00 1.03 C ATOM 0 H ILE A 49 9.951 -3.676 0.842 1.00 0.78 H new ATOM 0 HA ILE A 49 11.714 -5.636 1.908 1.00 0.96 H new ATOM 0 HB ILE A 49 13.434 -4.485 0.742 1.00 1.00 H new ATOM 0 HG12 ILE A 49 12.463 -2.370 -0.644 1.00 0.94 H new ATOM 0 HG13 ILE A 49 11.645 -2.151 0.890 1.00 0.94 H new ATOM 0 HG21 ILE A 49 12.443 -4.507 -1.544 1.00 1.02 H new ATOM 0 HG22 ILE A 49 11.902 -5.893 -0.568 1.00 1.02 H new ATOM 0 HG23 ILE A 49 10.816 -4.507 -0.823 1.00 1.02 H new ATOM 0 HD11 ILE A 49 13.816 -0.970 0.878 1.00 1.03 H new ATOM 0 HD12 ILE A 49 13.827 -2.276 2.087 1.00 1.03 H new ATOM 0 HD13 ILE A 49 14.658 -2.498 0.529 1.00 1.03 H new ATOM 755 N THR A 50 11.625 -2.736 3.489 1.00 0.88 N ATOM 756 CA THR A 50 12.066 -2.083 4.711 1.00 0.96 C ATOM 757 C THR A 50 11.793 -2.998 5.899 1.00 1.05 C ATOM 758 O THR A 50 12.684 -3.211 6.715 1.00 1.23 O ATOM 759 CB THR A 50 11.424 -0.686 4.868 1.00 0.93 C ATOM 760 OG1 THR A 50 12.233 0.290 4.246 1.00 0.87 O ATOM 761 CG2 THR A 50 11.217 -0.229 6.315 1.00 1.21 C ATOM 0 H THR A 50 10.930 -2.211 2.959 1.00 0.88 H new ATOM 0 HA THR A 50 13.141 -1.909 4.662 1.00 0.96 H new ATOM 0 HB THR A 50 10.442 -0.785 4.405 1.00 0.93 H new ATOM 0 HG1 THR A 50 11.945 0.410 3.317 1.00 0.87 H new ATOM 0 HG21 THR A 50 10.762 0.761 6.322 1.00 1.21 H new ATOM 0 HG22 THR A 50 10.562 -0.933 6.829 1.00 1.21 H new ATOM 0 HG23 THR A 50 12.179 -0.190 6.825 1.00 1.21 H new ATOM 769 N ASN A 51 10.568 -3.507 6.038 1.00 0.97 N ATOM 770 CA ASN A 51 10.179 -4.444 7.083 1.00 1.05 C ATOM 771 C ASN A 51 8.962 -5.198 6.549 1.00 1.05 C ATOM 772 O ASN A 51 8.045 -4.578 6.016 1.00 1.09 O ATOM 773 CB ASN A 51 9.724 -3.703 8.359 1.00 1.12 C ATOM 774 CG ASN A 51 10.666 -3.677 9.562 1.00 1.71 C ATOM 775 OD1 ASN A 51 10.240 -3.988 10.672 1.00 2.37 O ATOM 776 ND2 ASN A 51 11.894 -3.207 9.426 1.00 2.51 N ATOM 0 H ASN A 51 9.802 -3.270 5.408 1.00 0.97 H new ATOM 0 HA ASN A 51 11.023 -5.089 7.329 1.00 1.05 H new ATOM 0 HB2 ASN A 51 9.509 -2.670 8.084 1.00 1.12 H new ATOM 0 HB3 ASN A 51 8.784 -4.149 8.684 1.00 1.12 H new ATOM 0 HD21 ASN A 51 12.493 -3.101 10.245 1.00 2.51 H new ATOM 0 HD22 ASN A 51 12.242 -2.950 8.502 1.00 2.51 H new ATOM 783 N LYS A 52 8.876 -6.505 6.794 1.00 1.05 N ATOM 784 CA LYS A 52 7.646 -7.248 6.557 1.00 1.07 C ATOM 785 C LYS A 52 6.566 -6.878 7.581 1.00 0.97 C ATOM 786 O LYS A 52 6.351 -7.575 8.567 1.00 1.84 O ATOM 787 CB LYS A 52 7.940 -8.743 6.505 1.00 1.18 C ATOM 788 CG LYS A 52 8.737 -9.303 7.698 1.00 2.46 C ATOM 789 CD LYS A 52 8.551 -10.813 7.664 1.00 3.11 C ATOM 790 CE LYS A 52 8.950 -11.532 8.949 1.00 4.34 C ATOM 791 NZ LYS A 52 8.248 -12.832 9.033 1.00 5.66 N ATOM 0 H LYS A 52 9.645 -7.068 7.156 1.00 1.05 H new ATOM 0 HA LYS A 52 7.239 -6.968 5.585 1.00 1.07 H new ATOM 0 HB2 LYS A 52 6.994 -9.280 6.438 1.00 1.18 H new ATOM 0 HB3 LYS A 52 8.492 -8.956 5.590 1.00 1.18 H new ATOM 0 HG2 LYS A 52 9.792 -9.039 7.619 1.00 2.46 H new ATOM 0 HG3 LYS A 52 8.374 -8.887 8.638 1.00 2.46 H new ATOM 0 HD2 LYS A 52 7.505 -11.032 7.451 1.00 3.11 H new ATOM 0 HD3 LYS A 52 9.136 -11.219 6.839 1.00 3.11 H new ATOM 0 HE2 LYS A 52 10.029 -11.688 8.969 1.00 4.34 H new ATOM 0 HE3 LYS A 52 8.701 -10.917 9.814 1.00 4.34 H new ATOM 0 HZ1 LYS A 52 8.710 -13.431 9.747 1.00 5.66 H new ATOM 0 HZ2 LYS A 52 7.256 -12.674 9.303 1.00 5.66 H new ATOM 0 HZ3 LYS A 52 8.283 -13.306 8.108 1.00 5.66 H new ATOM 805 N LYS A 53 5.865 -5.770 7.349 1.00 0.73 N ATOM 806 CA LYS A 53 4.694 -5.363 8.113 1.00 0.65 C ATOM 807 C LYS A 53 3.940 -4.349 7.271 1.00 0.90 C ATOM 808 O LYS A 53 4.564 -3.600 6.520 1.00 1.41 O ATOM 809 CB LYS A 53 5.103 -4.778 9.471 1.00 0.89 C ATOM 810 CG LYS A 53 6.020 -3.553 9.373 1.00 2.02 C ATOM 811 CD LYS A 53 6.754 -3.365 10.704 1.00 2.33 C ATOM 812 CE LYS A 53 7.671 -2.142 10.635 1.00 3.59 C ATOM 813 NZ LYS A 53 8.473 -2.000 11.866 1.00 4.06 N ATOM 0 H LYS A 53 6.104 -5.115 6.604 1.00 0.73 H new ATOM 0 HA LYS A 53 4.055 -6.219 8.329 1.00 0.65 H new ATOM 0 HB2 LYS A 53 4.204 -4.502 10.022 1.00 0.89 H new ATOM 0 HB3 LYS A 53 5.608 -5.551 10.051 1.00 0.89 H new ATOM 0 HG2 LYS A 53 6.738 -3.685 8.564 1.00 2.02 H new ATOM 0 HG3 LYS A 53 5.435 -2.664 9.138 1.00 2.02 H new ATOM 0 HD2 LYS A 53 6.032 -3.242 11.511 1.00 2.33 H new ATOM 0 HD3 LYS A 53 7.340 -4.255 10.933 1.00 2.33 H new ATOM 0 HE2 LYS A 53 8.335 -2.231 9.775 1.00 3.59 H new ATOM 0 HE3 LYS A 53 7.072 -1.244 10.484 1.00 3.59 H new ATOM 0 HZ1 LYS A 53 8.788 -1.014 11.963 1.00 4.06 H new ATOM 0 HZ2 LYS A 53 7.894 -2.261 12.690 1.00 4.06 H new ATOM 0 HZ3 LYS A 53 9.302 -2.625 11.814 1.00 4.06 H new ATOM 827 N CYS A 54 2.613 -4.329 7.364 1.00 0.68 N ATOM 828 CA CYS A 54 1.830 -3.344 6.642 1.00 0.90 C ATOM 829 C CYS A 54 2.211 -1.970 7.230 1.00 1.18 C ATOM 830 O CYS A 54 2.298 -1.825 8.453 1.00 1.21 O ATOM 831 CB CYS A 54 0.340 -3.681 6.803 1.00 0.75 C ATOM 832 SG CYS A 54 -0.715 -2.350 6.155 1.00 0.89 S ATOM 0 H CYS A 54 2.066 -4.979 7.928 1.00 0.68 H new ATOM 0 HA CYS A 54 2.030 -3.336 5.570 1.00 0.90 H new ATOM 0 HB2 CYS A 54 0.117 -4.611 6.280 1.00 0.75 H new ATOM 0 HB3 CYS A 54 0.114 -3.846 7.857 1.00 0.75 H new ATOM 0 HG CYS A 54 -0.703 -1.346 6.981 1.00 0.89 H new ATOM 837 N PRO A 55 2.487 -0.969 6.385 1.00 1.62 N ATOM 838 CA PRO A 55 2.980 0.329 6.813 1.00 2.07 C ATOM 839 C PRO A 55 1.894 1.082 7.573 1.00 2.19 C ATOM 840 O PRO A 55 0.737 1.108 7.161 1.00 3.44 O ATOM 841 CB PRO A 55 3.370 1.057 5.524 1.00 2.53 C ATOM 842 CG PRO A 55 2.426 0.429 4.505 1.00 2.33 C ATOM 843 CD PRO A 55 2.387 -1.024 4.943 1.00 1.86 C ATOM 0 HA PRO A 55 3.829 0.248 7.492 1.00 2.07 H new ATOM 0 HB2 PRO A 55 3.225 2.134 5.604 1.00 2.53 H new ATOM 0 HB3 PRO A 55 4.416 0.895 5.265 1.00 2.53 H new ATOM 0 HG2 PRO A 55 1.437 0.887 4.532 1.00 2.33 H new ATOM 0 HG3 PRO A 55 2.799 0.536 3.487 1.00 2.33 H new ATOM 0 HD2 PRO A 55 1.464 -1.509 4.627 1.00 1.86 H new ATOM 0 HD3 PRO A 55 3.210 -1.592 4.509 1.00 1.86 H new ATOM 851 N ILE A 56 2.284 1.716 8.683 1.00 2.45 N ATOM 852 CA ILE A 56 1.382 2.393 9.611 1.00 2.79 C ATOM 853 C ILE A 56 0.387 1.399 10.249 1.00 2.60 C ATOM 854 O ILE A 56 -0.562 1.809 10.911 1.00 3.02 O ATOM 855 CB ILE A 56 0.718 3.626 8.947 1.00 3.26 C ATOM 856 CG1 ILE A 56 1.667 4.412 8.013 1.00 4.58 C ATOM 857 CG2 ILE A 56 0.172 4.610 9.996 1.00 4.30 C ATOM 858 CD1 ILE A 56 2.938 4.937 8.694 1.00 5.82 C ATOM 0 H ILE A 56 3.262 1.772 8.966 1.00 2.45 H new ATOM 0 HA ILE A 56 1.964 2.791 10.442 1.00 2.79 H new ATOM 0 HB ILE A 56 -0.093 3.210 8.349 1.00 3.26 H new ATOM 0 HG12 ILE A 56 1.955 3.768 7.182 1.00 4.58 H new ATOM 0 HG13 ILE A 56 1.122 5.255 7.589 1.00 4.58 H new ATOM 0 HG21 ILE A 56 -0.286 5.461 9.493 1.00 4.30 H new ATOM 0 HG22 ILE A 56 -0.574 4.108 10.612 1.00 4.30 H new ATOM 0 HG23 ILE A 56 0.989 4.959 10.628 1.00 4.30 H new ATOM 0 HD11 ILE A 56 3.545 5.475 7.966 1.00 5.82 H new ATOM 0 HD12 ILE A 56 2.664 5.610 9.507 1.00 5.82 H new ATOM 0 HD13 ILE A 56 3.509 4.099 9.094 1.00 5.82 H new ATOM 870 N CYS A 57 0.649 0.092 10.138 1.00 2.39 N ATOM 871 CA CYS A 57 -0.055 -0.952 10.864 1.00 2.30 C ATOM 872 C CYS A 57 1.035 -1.713 11.647 1.00 2.32 C ATOM 873 O CYS A 57 2.051 -1.137 12.037 1.00 3.86 O ATOM 874 CB CYS A 57 -0.771 -1.870 9.848 1.00 2.11 C ATOM 875 SG CYS A 57 -1.774 -1.003 8.594 1.00 2.01 S ATOM 0 H CYS A 57 1.377 -0.271 9.523 1.00 2.39 H new ATOM 0 HA CYS A 57 -0.815 -0.566 11.543 1.00 2.30 H new ATOM 0 HB2 CYS A 57 -0.022 -2.474 9.337 1.00 2.11 H new ATOM 0 HB3 CYS A 57 -1.416 -2.558 10.395 1.00 2.11 H new ATOM 0 HG CYS A 57 -1.920 -1.766 7.551 1.00 2.01 H new ATOM 880 N ARG A 58 0.840 -3.015 11.882 1.00 1.08 N ATOM 881 CA ARG A 58 1.841 -3.893 12.502 1.00 0.98 C ATOM 882 C ARG A 58 1.860 -5.283 11.861 1.00 1.04 C ATOM 883 O ARG A 58 2.929 -5.864 11.718 1.00 1.92 O ATOM 884 CB ARG A 58 1.607 -4.022 14.019 1.00 1.09 C ATOM 885 CG ARG A 58 2.881 -3.730 14.826 1.00 1.23 C ATOM 886 CD ARG A 58 2.986 -2.232 15.126 1.00 2.00 C ATOM 887 NE ARG A 58 4.165 -1.916 15.948 1.00 2.41 N ATOM 888 CZ ARG A 58 4.374 -0.736 16.548 1.00 3.59 C ATOM 889 NH1 ARG A 58 5.469 -0.542 17.286 1.00 4.14 N ATOM 890 NH2 ARG A 58 3.487 0.249 16.407 1.00 4.70 N ATOM 0 H ARG A 58 -0.028 -3.496 11.644 1.00 1.08 H new ATOM 0 HA ARG A 58 2.812 -3.427 12.332 1.00 0.98 H new ATOM 0 HB2 ARG A 58 0.819 -3.333 14.324 1.00 1.09 H new ATOM 0 HB3 ARG A 58 1.256 -5.029 14.247 1.00 1.09 H new ATOM 0 HG2 ARG A 58 2.867 -4.295 15.758 1.00 1.23 H new ATOM 0 HG3 ARG A 58 3.757 -4.059 14.267 1.00 1.23 H new ATOM 0 HD2 ARG A 58 3.038 -1.677 14.189 1.00 2.00 H new ATOM 0 HD3 ARG A 58 2.085 -1.902 15.642 1.00 2.00 H new ATOM 0 HE ARG A 58 4.870 -2.643 16.069 1.00 2.41 H new ATOM 0 HH11 ARG A 58 6.150 -1.293 17.395 1.00 4.14 H new ATOM 0 HH12 ARG A 58 5.625 0.358 17.741 1.00 4.14 H new ATOM 0 HH21 ARG A 58 2.650 0.104 15.843 1.00 4.70 H new ATOM 0 HH22 ARG A 58 3.646 1.147 16.863 1.00 4.70 H new ATOM 904 N VAL A 59 0.678 -5.812 11.532 1.00 0.71 N ATOM 905 CA VAL A 59 0.421 -7.091 10.894 1.00 0.64 C ATOM 906 C VAL A 59 1.482 -7.437 9.850 1.00 0.55 C ATOM 907 O VAL A 59 1.742 -6.655 8.936 1.00 0.53 O ATOM 908 CB VAL A 59 -1.003 -7.048 10.304 1.00 0.83 C ATOM 909 CG1 VAL A 59 -2.040 -7.169 11.428 1.00 2.55 C ATOM 910 CG2 VAL A 59 -1.307 -5.769 9.526 1.00 2.27 C ATOM 0 H VAL A 59 -0.189 -5.310 11.724 1.00 0.71 H new ATOM 0 HA VAL A 59 0.482 -7.893 11.630 1.00 0.64 H new ATOM 0 HB VAL A 59 -1.059 -7.886 9.609 1.00 0.83 H new ATOM 0 HG11 VAL A 59 -3.043 -7.138 11.003 1.00 2.55 H new ATOM 0 HG12 VAL A 59 -1.898 -8.113 11.954 1.00 2.55 H new ATOM 0 HG13 VAL A 59 -1.917 -6.342 12.127 1.00 2.55 H new ATOM 0 HG21 VAL A 59 -2.326 -5.811 9.141 1.00 2.27 H new ATOM 0 HG22 VAL A 59 -1.204 -4.908 10.186 1.00 2.27 H new ATOM 0 HG23 VAL A 59 -0.609 -5.674 8.694 1.00 2.27 H new ATOM 920 N ASP A 60 2.101 -8.608 10.011 1.00 0.59 N ATOM 921 CA ASP A 60 3.097 -9.124 9.085 1.00 0.57 C ATOM 922 C ASP A 60 2.428 -9.384 7.731 1.00 0.59 C ATOM 923 O ASP A 60 1.239 -9.700 7.672 1.00 0.67 O ATOM 924 CB ASP A 60 3.722 -10.399 9.679 1.00 0.74 C ATOM 925 CG ASP A 60 5.025 -10.806 8.987 1.00 0.89 C ATOM 926 OD1 ASP A 60 5.248 -10.355 7.843 1.00 1.43 O ATOM 927 OD2 ASP A 60 5.806 -11.563 9.608 1.00 2.01 O ATOM 0 H ASP A 60 1.919 -9.228 10.800 1.00 0.59 H new ATOM 0 HA ASP A 60 3.899 -8.403 8.929 1.00 0.57 H new ATOM 0 HB2 ASP A 60 3.915 -10.242 10.740 1.00 0.74 H new ATOM 0 HB3 ASP A 60 3.006 -11.217 9.603 1.00 0.74 H new ATOM 932 N ILE A 61 3.181 -9.228 6.645 1.00 0.58 N ATOM 933 CA ILE A 61 2.723 -9.434 5.283 1.00 0.61 C ATOM 934 C ILE A 61 3.466 -10.548 4.550 1.00 0.80 C ATOM 935 O ILE A 61 2.993 -11.013 3.515 1.00 0.95 O ATOM 936 CB ILE A 61 2.829 -8.124 4.510 1.00 0.53 C ATOM 937 CG1 ILE A 61 4.291 -7.684 4.354 1.00 0.65 C ATOM 938 CG2 ILE A 61 2.012 -7.033 5.208 1.00 0.41 C ATOM 939 CD1 ILE A 61 4.344 -6.458 3.460 1.00 0.66 C ATOM 0 H ILE A 61 4.160 -8.945 6.696 1.00 0.58 H new ATOM 0 HA ILE A 61 1.684 -9.757 5.341 1.00 0.61 H new ATOM 0 HB ILE A 61 2.424 -8.286 3.511 1.00 0.53 H new ATOM 0 HG12 ILE A 61 4.723 -7.458 5.329 1.00 0.65 H new ATOM 0 HG13 ILE A 61 4.883 -8.491 3.922 1.00 0.65 H new ATOM 0 HG21 ILE A 61 2.095 -6.102 4.648 1.00 0.41 H new ATOM 0 HG22 ILE A 61 0.966 -7.336 5.256 1.00 0.41 H new ATOM 0 HG23 ILE A 61 2.393 -6.883 6.218 1.00 0.41 H new ATOM 0 HD11 ILE A 61 5.379 -6.137 3.343 1.00 0.66 H new ATOM 0 HD12 ILE A 61 3.927 -6.702 2.483 1.00 0.66 H new ATOM 0 HD13 ILE A 61 3.764 -5.653 3.911 1.00 0.66 H new ATOM 951 N GLU A 62 4.649 -10.931 5.030 1.00 0.83 N ATOM 952 CA GLU A 62 5.432 -12.011 4.453 1.00 1.00 C ATOM 953 C GLU A 62 4.626 -13.305 4.458 1.00 1.18 C ATOM 954 O GLU A 62 3.891 -13.593 5.402 1.00 2.01 O ATOM 955 CB GLU A 62 6.726 -12.157 5.252 1.00 0.91 C ATOM 956 CG GLU A 62 7.701 -13.217 4.719 1.00 1.41 C ATOM 957 CD GLU A 62 7.634 -14.519 5.517 1.00 2.80 C ATOM 958 OE1 GLU A 62 7.991 -14.466 6.721 1.00 3.39 O ATOM 959 OE2 GLU A 62 7.219 -15.539 4.919 1.00 4.06 O ATOM 0 H GLU A 62 5.090 -10.493 5.838 1.00 0.83 H new ATOM 0 HA GLU A 62 5.680 -11.785 3.416 1.00 1.00 H new ATOM 0 HB2 GLU A 62 7.235 -11.193 5.270 1.00 0.91 H new ATOM 0 HB3 GLU A 62 6.473 -12.403 6.283 1.00 0.91 H new ATOM 0 HG2 GLU A 62 7.475 -13.422 3.673 1.00 1.41 H new ATOM 0 HG3 GLU A 62 8.717 -12.824 4.754 1.00 1.41 H new