USER MOD reduce.3.24.130724 H: found=0, std=0, add=388, 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 17 CYS SG : rot -155:sc= 1.16 USER MOD Set 1.2: A 40 HIS : +bothHN:sc= 0.116 K(o=1.3,f=-3.9) USER MOD Set 2.1: A 37 HIS : no HE2:sc= -0.255 X(o=0.52,f=0.061) USER MOD Set 2.2: A 54 CYS SG : rot -131:sc= 0.774 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -37:sc= 0.228 USER MOD Single : A 22 SER OG : rot 73:sc= 0.621 USER MOD Single : A 36 MET CE :methyl -179:sc= 0 (180deg=-0.00319) USER MOD Single : A 41 GLN : amide:sc= 0.618 K(o=0.62,f=0) USER MOD Single : A 46 GLN : amide:sc= -0.239 K(o=-0.24,f=-2.5!) USER MOD Single : A 50 THR OG1 : rot 89:sc= 0.434 USER MOD Single : A 51 ASN : amide:sc= -0.703 X(o=-0.7,f=-1.2) USER MOD Single : A 52 LYS NZ :NH3+ -161:sc= 0.0234 (180deg=0.0024) USER MOD Single : A 53 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0612) USER MOD ----------------------------------------------------------------- ATOM 200 N GLU A 15 -9.738 5.203 -3.663 1.00 1.19 N ATOM 201 CA GLU A 15 -8.519 4.428 -3.779 1.00 1.05 C ATOM 202 C GLU A 15 -7.302 5.359 -3.745 1.00 1.02 C ATOM 203 O GLU A 15 -6.970 6.038 -4.714 1.00 1.06 O ATOM 204 CB GLU A 15 -8.598 3.501 -5.004 1.00 1.00 C ATOM 205 CG GLU A 15 -9.002 4.177 -6.325 1.00 1.85 C ATOM 206 CD GLU A 15 -8.827 3.236 -7.526 1.00 2.18 C ATOM 207 OE1 GLU A 15 -7.943 2.353 -7.449 1.00 2.30 O ATOM 208 OE2 GLU A 15 -9.590 3.402 -8.502 1.00 3.06 O ATOM 0 HA GLU A 15 -8.398 3.763 -2.924 1.00 1.05 H new ATOM 0 HB2 GLU A 15 -7.626 3.027 -5.142 1.00 1.00 H new ATOM 0 HB3 GLU A 15 -9.313 2.706 -4.790 1.00 1.00 H new ATOM 0 HG2 GLU A 15 -10.041 4.500 -6.265 1.00 1.85 H new ATOM 0 HG3 GLU A 15 -8.399 5.072 -6.474 1.00 1.85 H new ATOM 215 N LYS A 16 -6.614 5.388 -2.599 1.00 1.00 N ATOM 216 CA LYS A 16 -5.413 6.186 -2.388 1.00 0.97 C ATOM 217 C LYS A 16 -4.398 5.361 -1.606 1.00 0.86 C ATOM 218 O LYS A 16 -4.743 4.711 -0.621 1.00 1.00 O ATOM 219 CB LYS A 16 -5.724 7.513 -1.669 1.00 1.18 C ATOM 220 CG LYS A 16 -6.860 7.373 -0.656 1.00 1.53 C ATOM 221 CD LYS A 16 -7.033 8.608 0.235 1.00 1.50 C ATOM 222 CE LYS A 16 -7.356 9.830 -0.629 1.00 1.74 C ATOM 223 NZ LYS A 16 -7.928 10.947 0.151 1.00 2.24 N ATOM 0 H LYS A 16 -6.886 4.845 -1.779 1.00 1.00 H new ATOM 0 HA LYS A 16 -4.994 6.451 -3.359 1.00 0.97 H new ATOM 0 HB2 LYS A 16 -4.827 7.866 -1.159 1.00 1.18 H new ATOM 0 HB3 LYS A 16 -5.990 8.270 -2.407 1.00 1.18 H new ATOM 0 HG2 LYS A 16 -7.792 7.185 -1.189 1.00 1.53 H new ATOM 0 HG3 LYS A 16 -6.671 6.503 -0.027 1.00 1.53 H new ATOM 0 HD2 LYS A 16 -7.833 8.439 0.955 1.00 1.50 H new ATOM 0 HD3 LYS A 16 -6.122 8.786 0.807 1.00 1.50 H new ATOM 0 HE2 LYS A 16 -6.447 10.168 -1.126 1.00 1.74 H new ATOM 0 HE3 LYS A 16 -8.059 9.541 -1.411 1.00 1.74 H new ATOM 0 HZ1 LYS A 16 -8.127 11.747 -0.483 1.00 2.24 H new ATOM 0 HZ2 LYS A 16 -8.811 10.637 0.605 1.00 2.24 H new ATOM 0 HZ3 LYS A 16 -7.249 11.244 0.881 1.00 2.24 H new ATOM 237 N CYS A 17 -3.146 5.410 -2.051 1.00 0.70 N ATOM 238 CA CYS A 17 -1.984 4.857 -1.383 1.00 0.64 C ATOM 239 C CYS A 17 -1.814 5.564 -0.040 1.00 0.69 C ATOM 240 O CYS A 17 -1.727 6.791 -0.001 1.00 0.84 O ATOM 241 CB CYS A 17 -0.788 5.213 -2.267 1.00 0.55 C ATOM 242 SG CYS A 17 0.777 4.580 -1.612 1.00 0.66 S ATOM 0 H CYS A 17 -2.908 5.861 -2.934 1.00 0.70 H new ATOM 0 HA CYS A 17 -2.076 3.783 -1.224 1.00 0.64 H new ATOM 0 HB2 CYS A 17 -0.948 4.810 -3.267 1.00 0.55 H new ATOM 0 HB3 CYS A 17 -0.724 6.297 -2.366 1.00 0.55 H new ATOM 0 HG CYS A 17 1.759 5.309 -2.053 1.00 0.66 H new ATOM 247 N THR A 18 -1.689 4.806 1.050 1.00 0.61 N ATOM 248 CA THR A 18 -1.507 5.402 2.366 1.00 0.68 C ATOM 249 C THR A 18 -0.058 5.818 2.634 1.00 0.61 C ATOM 250 O THR A 18 0.186 6.473 3.643 1.00 0.66 O ATOM 251 CB THR A 18 -2.036 4.471 3.459 1.00 0.78 C ATOM 252 OG1 THR A 18 -2.218 5.184 4.663 1.00 0.82 O ATOM 253 CG2 THR A 18 -1.082 3.312 3.716 1.00 0.83 C ATOM 0 H THR A 18 -1.711 3.786 1.044 1.00 0.61 H new ATOM 0 HA THR A 18 -2.093 6.321 2.384 1.00 0.68 H new ATOM 0 HB THR A 18 -2.989 4.072 3.111 1.00 0.78 H new ATOM 0 HG1 THR A 18 -1.497 5.839 4.767 1.00 0.82 H new ATOM 0 HG21 THR A 18 -1.490 2.672 4.498 1.00 0.83 H new ATOM 0 HG22 THR A 18 -0.958 2.733 2.801 1.00 0.83 H new ATOM 0 HG23 THR A 18 -0.114 3.701 4.033 1.00 0.83 H new ATOM 261 N ILE A 19 0.908 5.410 1.806 1.00 0.55 N ATOM 262 CA ILE A 19 2.313 5.687 2.047 1.00 0.55 C ATOM 263 C ILE A 19 2.662 7.032 1.413 1.00 0.53 C ATOM 264 O ILE A 19 3.117 7.937 2.103 1.00 0.65 O ATOM 265 CB ILE A 19 3.148 4.521 1.508 1.00 0.51 C ATOM 266 CG1 ILE A 19 2.969 3.298 2.422 1.00 0.60 C ATOM 267 CG2 ILE A 19 4.627 4.904 1.457 1.00 0.60 C ATOM 268 CD1 ILE A 19 3.245 2.008 1.655 1.00 0.58 C ATOM 0 H ILE A 19 0.731 4.880 0.953 1.00 0.55 H new ATOM 0 HA ILE A 19 2.534 5.768 3.111 1.00 0.55 H new ATOM 0 HB ILE A 19 2.810 4.282 0.500 1.00 0.51 H new ATOM 0 HG12 ILE A 19 3.645 3.372 3.274 1.00 0.60 H new ATOM 0 HG13 ILE A 19 1.955 3.280 2.820 1.00 0.60 H new ATOM 0 HG21 ILE A 19 5.207 4.065 1.072 1.00 0.60 H new ATOM 0 HG22 ILE A 19 4.757 5.766 0.803 1.00 0.60 H new ATOM 0 HG23 ILE A 19 4.973 5.154 2.460 1.00 0.60 H new ATOM 0 HD11 ILE A 19 3.113 1.154 2.320 1.00 0.58 H new ATOM 0 HD12 ILE A 19 2.552 1.927 0.818 1.00 0.58 H new ATOM 0 HD13 ILE A 19 4.268 2.020 1.279 1.00 0.58 H new ATOM 280 N CYS A 20 2.418 7.182 0.105 1.00 0.46 N ATOM 281 CA CYS A 20 2.635 8.461 -0.567 1.00 0.51 C ATOM 282 C CYS A 20 1.474 9.418 -0.264 1.00 0.53 C ATOM 283 O CYS A 20 1.487 10.544 -0.756 1.00 0.59 O ATOM 284 CB CYS A 20 2.707 8.311 -2.101 1.00 0.66 C ATOM 285 SG CYS A 20 3.571 6.825 -2.680 1.00 1.47 S ATOM 0 H CYS A 20 2.073 6.438 -0.501 1.00 0.46 H new ATOM 0 HA CYS A 20 3.584 8.847 -0.195 1.00 0.51 H new ATOM 0 HB2 CYS A 20 1.692 8.303 -2.499 1.00 0.66 H new ATOM 0 HB3 CYS A 20 3.205 9.188 -2.515 1.00 0.66 H new ATOM 290 N LEU A 21 0.438 8.956 0.454 1.00 0.57 N ATOM 291 CA LEU A 21 -0.797 9.678 0.724 1.00 0.65 C ATOM 292 C LEU A 21 -1.275 10.404 -0.524 1.00 0.71 C ATOM 293 O LEU A 21 -1.360 11.628 -0.569 1.00 1.05 O ATOM 294 CB LEU A 21 -0.628 10.589 1.947 1.00 0.70 C ATOM 295 CG LEU A 21 -0.437 9.766 3.228 1.00 0.77 C ATOM 296 CD1 LEU A 21 0.015 10.676 4.366 1.00 0.89 C ATOM 297 CD2 LEU A 21 -1.739 9.075 3.646 1.00 0.89 C ATOM 0 H LEU A 21 0.447 8.028 0.877 1.00 0.57 H new ATOM 0 HA LEU A 21 -1.587 8.972 0.980 1.00 0.65 H new ATOM 0 HB2 LEU A 21 0.231 11.244 1.800 1.00 0.70 H new ATOM 0 HB3 LEU A 21 -1.503 11.230 2.050 1.00 0.70 H new ATOM 0 HG LEU A 21 0.318 9.007 3.023 1.00 0.77 H new ATOM 0 HD11 LEU A 21 0.149 10.086 5.273 1.00 0.89 H new ATOM 0 HD12 LEU A 21 0.959 11.151 4.099 1.00 0.89 H new ATOM 0 HD13 LEU A 21 -0.740 11.443 4.540 1.00 0.89 H new ATOM 0 HD21 LEU A 21 -1.570 8.500 4.557 1.00 0.89 H new ATOM 0 HD22 LEU A 21 -2.507 9.826 3.829 1.00 0.89 H new ATOM 0 HD23 LEU A 21 -2.067 8.406 2.851 1.00 0.89 H new ATOM 309 N SER A 22 -1.561 9.624 -1.564 1.00 0.64 N ATOM 310 CA SER A 22 -1.942 10.135 -2.865 1.00 0.68 C ATOM 311 C SER A 22 -2.909 9.145 -3.497 1.00 0.67 C ATOM 312 O SER A 22 -2.835 7.948 -3.225 1.00 0.64 O ATOM 313 CB SER A 22 -0.693 10.304 -3.733 1.00 0.71 C ATOM 314 OG SER A 22 0.124 11.346 -3.238 1.00 1.64 O ATOM 0 H SER A 22 -1.532 8.605 -1.519 1.00 0.64 H new ATOM 0 HA SER A 22 -2.425 11.108 -2.773 1.00 0.68 H new ATOM 0 HB2 SER A 22 -0.129 9.371 -3.752 1.00 0.71 H new ATOM 0 HB3 SER A 22 -0.985 10.521 -4.760 1.00 0.71 H new ATOM 0 HG SER A 22 0.563 11.053 -2.412 1.00 1.64 H new ATOM 320 N ILE A 23 -3.831 9.650 -4.311 1.00 0.75 N ATOM 321 CA ILE A 23 -4.796 8.866 -5.059 1.00 0.80 C ATOM 322 C ILE A 23 -4.060 8.004 -6.089 1.00 0.73 C ATOM 323 O ILE A 23 -2.899 8.261 -6.412 1.00 0.68 O ATOM 324 CB ILE A 23 -5.781 9.862 -5.705 1.00 0.96 C ATOM 325 CG1 ILE A 23 -6.754 10.396 -4.642 1.00 1.06 C ATOM 326 CG2 ILE A 23 -6.527 9.316 -6.920 1.00 1.17 C ATOM 327 CD1 ILE A 23 -7.842 9.387 -4.271 1.00 1.88 C ATOM 0 H ILE A 23 -3.926 10.653 -4.470 1.00 0.75 H new ATOM 0 HA ILE A 23 -5.355 8.179 -4.424 1.00 0.80 H new ATOM 0 HB ILE A 23 -5.178 10.681 -6.098 1.00 0.96 H new ATOM 0 HG12 ILE A 23 -6.194 10.665 -3.746 1.00 1.06 H new ATOM 0 HG13 ILE A 23 -7.222 11.309 -5.011 1.00 1.06 H new ATOM 0 HG21 ILE A 23 -7.197 10.082 -7.310 1.00 1.17 H new ATOM 0 HG22 ILE A 23 -5.810 9.034 -7.691 1.00 1.17 H new ATOM 0 HG23 ILE A 23 -7.107 8.441 -6.628 1.00 1.17 H new ATOM 0 HD11 ILE A 23 -8.498 9.821 -3.517 1.00 1.88 H new ATOM 0 HD12 ILE A 23 -8.424 9.137 -5.158 1.00 1.88 H new ATOM 0 HD13 ILE A 23 -7.380 8.483 -3.874 1.00 1.88 H new ATOM 339 N LEU A 24 -4.751 6.972 -6.570 1.00 0.80 N ATOM 340 CA LEU A 24 -4.305 6.018 -7.568 1.00 0.76 C ATOM 341 C LEU A 24 -5.070 6.276 -8.874 1.00 0.82 C ATOM 342 O LEU A 24 -5.550 7.378 -9.108 1.00 0.91 O ATOM 343 CB LEU A 24 -4.607 4.627 -6.997 1.00 0.73 C ATOM 344 CG LEU A 24 -3.951 4.404 -5.627 1.00 0.69 C ATOM 345 CD1 LEU A 24 -4.635 3.249 -4.934 1.00 0.81 C ATOM 346 CD2 LEU A 24 -2.481 4.084 -5.781 1.00 0.59 C ATOM 0 H LEU A 24 -5.698 6.772 -6.248 1.00 0.80 H new ATOM 0 HA LEU A 24 -3.241 6.104 -7.790 1.00 0.76 H new ATOM 0 HB2 LEU A 24 -5.686 4.501 -6.906 1.00 0.73 H new ATOM 0 HB3 LEU A 24 -4.255 3.866 -7.694 1.00 0.73 H new ATOM 0 HG LEU A 24 -4.052 5.316 -5.039 1.00 0.69 H new ATOM 0 HD11 LEU A 24 -4.174 3.085 -3.960 1.00 0.81 H new ATOM 0 HD12 LEU A 24 -5.692 3.479 -4.801 1.00 0.81 H new ATOM 0 HD13 LEU A 24 -4.533 2.349 -5.540 1.00 0.81 H new ATOM 0 HD21 LEU A 24 -2.037 3.930 -4.797 1.00 0.59 H new ATOM 0 HD22 LEU A 24 -2.366 3.178 -6.377 1.00 0.59 H new ATOM 0 HD23 LEU A 24 -1.979 4.913 -6.280 1.00 0.59 H new ATOM 358 N GLU A 25 -5.253 5.265 -9.717 1.00 0.82 N ATOM 359 CA GLU A 25 -6.188 5.348 -10.834 1.00 0.90 C ATOM 360 C GLU A 25 -6.694 3.949 -11.187 1.00 0.90 C ATOM 361 O GLU A 25 -6.208 2.954 -10.645 1.00 0.91 O ATOM 362 CB GLU A 25 -5.561 6.075 -12.039 1.00 0.92 C ATOM 363 CG GLU A 25 -4.566 5.235 -12.855 1.00 0.98 C ATOM 364 CD GLU A 25 -3.935 6.014 -14.017 1.00 1.09 C ATOM 365 OE1 GLU A 25 -4.455 7.103 -14.353 1.00 1.98 O ATOM 366 OE2 GLU A 25 -2.952 5.492 -14.590 1.00 2.31 O ATOM 0 H GLU A 25 -4.763 4.373 -9.647 1.00 0.82 H new ATOM 0 HA GLU A 25 -7.048 5.948 -10.537 1.00 0.90 H new ATOM 0 HB2 GLU A 25 -6.361 6.408 -12.700 1.00 0.92 H new ATOM 0 HB3 GLU A 25 -5.051 6.969 -11.680 1.00 0.92 H new ATOM 0 HG2 GLU A 25 -3.777 4.875 -12.195 1.00 0.98 H new ATOM 0 HG3 GLU A 25 -5.078 4.357 -13.249 1.00 0.98 H new ATOM 373 N GLU A 26 -7.668 3.864 -12.099 1.00 0.99 N ATOM 374 CA GLU A 26 -8.293 2.600 -12.459 1.00 0.98 C ATOM 375 C GLU A 26 -7.257 1.641 -13.051 1.00 0.84 C ATOM 376 O GLU A 26 -6.864 1.767 -14.209 1.00 1.08 O ATOM 377 CB GLU A 26 -9.468 2.844 -13.421 1.00 1.28 C ATOM 378 CG GLU A 26 -10.088 1.516 -13.883 1.00 1.32 C ATOM 379 CD GLU A 26 -11.500 1.699 -14.447 1.00 2.19 C ATOM 380 OE1 GLU A 26 -11.619 2.308 -15.533 1.00 3.49 O ATOM 381 OE2 GLU A 26 -12.446 1.208 -13.791 1.00 2.49 O ATOM 0 H GLU A 26 -8.040 4.669 -12.603 1.00 0.99 H new ATOM 0 HA GLU A 26 -8.695 2.130 -11.561 1.00 0.98 H new ATOM 0 HB2 GLU A 26 -10.227 3.451 -12.927 1.00 1.28 H new ATOM 0 HB3 GLU A 26 -9.122 3.408 -14.287 1.00 1.28 H new ATOM 0 HG2 GLU A 26 -9.451 1.065 -14.644 1.00 1.32 H new ATOM 0 HG3 GLU A 26 -10.122 0.822 -13.043 1.00 1.32 H new ATOM 388 N GLY A 27 -6.831 0.658 -12.255 1.00 1.03 N ATOM 389 CA GLY A 27 -5.925 -0.389 -12.703 1.00 1.39 C ATOM 390 C GLY A 27 -4.458 0.010 -12.566 1.00 1.27 C ATOM 391 O GLY A 27 -3.614 -0.538 -13.272 1.00 1.52 O ATOM 0 H GLY A 27 -7.109 0.570 -11.278 1.00 1.03 H new ATOM 0 HA2 GLY A 27 -6.107 -1.295 -12.125 1.00 1.39 H new ATOM 0 HA3 GLY A 27 -6.138 -0.628 -13.745 1.00 1.39 H new ATOM 395 N GLU A 28 -4.141 0.945 -11.668 1.00 1.04 N ATOM 396 CA GLU A 28 -2.777 1.388 -11.443 1.00 0.91 C ATOM 397 C GLU A 28 -1.940 0.277 -10.803 1.00 0.84 C ATOM 398 O GLU A 28 -2.456 -0.706 -10.269 1.00 0.93 O ATOM 399 CB GLU A 28 -2.803 2.630 -10.542 1.00 0.85 C ATOM 400 CG GLU A 28 -1.614 3.566 -10.774 1.00 0.92 C ATOM 401 CD GLU A 28 -1.701 4.781 -9.853 1.00 1.56 C ATOM 402 OE1 GLU A 28 -1.557 4.569 -8.631 1.00 2.39 O ATOM 403 OE2 GLU A 28 -1.876 5.913 -10.345 1.00 2.58 O ATOM 0 H GLU A 28 -4.829 1.413 -11.079 1.00 1.04 H new ATOM 0 HA GLU A 28 -2.316 1.637 -12.399 1.00 0.91 H new ATOM 0 HB2 GLU A 28 -3.729 3.178 -10.716 1.00 0.85 H new ATOM 0 HB3 GLU A 28 -2.811 2.314 -9.499 1.00 0.85 H new ATOM 0 HG2 GLU A 28 -0.682 3.031 -10.593 1.00 0.92 H new ATOM 0 HG3 GLU A 28 -1.598 3.891 -11.814 1.00 0.92 H new ATOM 410 N ASP A 29 -0.623 0.454 -10.822 1.00 0.76 N ATOM 411 CA ASP A 29 0.329 -0.476 -10.238 1.00 0.68 C ATOM 412 C ASP A 29 0.203 -0.443 -8.714 1.00 0.62 C ATOM 413 O ASP A 29 0.704 0.464 -8.046 1.00 0.63 O ATOM 414 CB ASP A 29 1.762 -0.125 -10.657 1.00 0.74 C ATOM 415 CG ASP A 29 1.907 0.075 -12.164 1.00 1.42 C ATOM 416 OD1 ASP A 29 1.480 1.158 -12.624 1.00 2.48 O ATOM 417 OD2 ASP A 29 2.432 -0.848 -12.821 1.00 2.10 O ATOM 0 H ASP A 29 -0.181 1.266 -11.254 1.00 0.76 H new ATOM 0 HA ASP A 29 0.107 -1.480 -10.600 1.00 0.68 H new ATOM 0 HB2 ASP A 29 2.073 0.784 -10.143 1.00 0.74 H new ATOM 0 HB3 ASP A 29 2.435 -0.920 -10.334 1.00 0.74 H new ATOM 422 N VAL A 30 -0.457 -1.447 -8.143 1.00 0.61 N ATOM 423 CA VAL A 30 -0.736 -1.546 -6.719 1.00 0.62 C ATOM 424 C VAL A 30 -0.539 -3.004 -6.313 1.00 0.61 C ATOM 425 O VAL A 30 -0.732 -3.900 -7.137 1.00 0.94 O ATOM 426 CB VAL A 30 -2.152 -1.007 -6.418 1.00 0.68 C ATOM 427 CG1 VAL A 30 -2.289 0.446 -6.892 1.00 0.65 C ATOM 428 CG2 VAL A 30 -3.260 -1.842 -7.067 1.00 0.81 C ATOM 0 H VAL A 30 -0.822 -2.236 -8.677 1.00 0.61 H new ATOM 0 HA VAL A 30 -0.056 -0.932 -6.128 1.00 0.62 H new ATOM 0 HB VAL A 30 -2.273 -1.069 -5.337 1.00 0.68 H new ATOM 0 HG11 VAL A 30 -3.293 0.808 -6.671 1.00 0.65 H new ATOM 0 HG12 VAL A 30 -1.558 1.068 -6.375 1.00 0.65 H new ATOM 0 HG13 VAL A 30 -2.113 0.496 -7.967 1.00 0.65 H new ATOM 0 HG21 VAL A 30 -4.231 -1.413 -6.819 1.00 0.81 H new ATOM 0 HG22 VAL A 30 -3.129 -1.842 -8.149 1.00 0.81 H new ATOM 0 HG23 VAL A 30 -3.209 -2.865 -6.695 1.00 0.81 H new ATOM 438 N ARG A 31 -0.103 -3.273 -5.079 1.00 0.63 N ATOM 439 CA ARG A 31 -0.126 -4.622 -4.535 1.00 0.52 C ATOM 440 C ARG A 31 -1.250 -4.697 -3.515 1.00 0.46 C ATOM 441 O ARG A 31 -1.812 -3.682 -3.100 1.00 0.55 O ATOM 442 CB ARG A 31 1.183 -5.012 -3.828 1.00 0.81 C ATOM 443 CG ARG A 31 2.465 -4.978 -4.662 1.00 0.94 C ATOM 444 CD ARG A 31 3.498 -5.861 -3.949 1.00 1.76 C ATOM 445 NE ARG A 31 4.888 -5.649 -4.392 1.00 2.66 N ATOM 446 CZ ARG A 31 5.891 -6.508 -4.154 1.00 3.31 C ATOM 447 NH1 ARG A 31 7.133 -6.219 -4.526 1.00 4.48 N ATOM 448 NH2 ARG A 31 5.657 -7.667 -3.534 1.00 3.28 N ATOM 0 H ARG A 31 0.270 -2.569 -4.442 1.00 0.63 H new ATOM 0 HA ARG A 31 -0.266 -5.310 -5.369 1.00 0.52 H new ATOM 0 HB2 ARG A 31 1.317 -4.347 -2.975 1.00 0.81 H new ATOM 0 HB3 ARG A 31 1.065 -6.020 -3.431 1.00 0.81 H new ATOM 0 HG2 ARG A 31 2.277 -5.345 -5.671 1.00 0.94 H new ATOM 0 HG3 ARG A 31 2.834 -3.957 -4.758 1.00 0.94 H new ATOM 0 HD2 ARG A 31 3.439 -5.675 -2.877 1.00 1.76 H new ATOM 0 HD3 ARG A 31 3.235 -6.907 -4.106 1.00 1.76 H new ATOM 0 HE ARG A 31 5.100 -4.797 -4.911 1.00 2.66 H new ATOM 0 HH11 ARG A 31 7.332 -5.337 -4.998 1.00 4.48 H new ATOM 0 HH12 ARG A 31 7.888 -6.879 -4.340 1.00 4.48 H new ATOM 0 HH21 ARG A 31 4.710 -7.905 -3.238 1.00 3.28 H new ATOM 0 HH22 ARG A 31 6.425 -8.315 -3.357 1.00 3.28 H new ATOM 462 N ARG A 32 -1.511 -5.915 -3.050 1.00 0.53 N ATOM 463 CA ARG A 32 -2.490 -6.189 -2.024 1.00 0.56 C ATOM 464 C ARG A 32 -1.774 -7.003 -0.963 1.00 0.62 C ATOM 465 O ARG A 32 -1.434 -8.159 -1.186 1.00 1.23 O ATOM 466 CB ARG A 32 -3.657 -6.939 -2.672 1.00 0.72 C ATOM 467 CG ARG A 32 -4.966 -6.796 -1.903 1.00 1.31 C ATOM 468 CD ARG A 32 -4.850 -7.116 -0.410 1.00 0.66 C ATOM 469 NE ARG A 32 -6.152 -7.578 0.092 1.00 1.46 N ATOM 470 CZ ARG A 32 -6.573 -8.850 0.104 1.00 2.40 C ATOM 471 NH1 ARG A 32 -7.783 -9.146 0.576 1.00 3.05 N ATOM 472 NH2 ARG A 32 -5.789 -9.824 -0.362 1.00 3.39 N ATOM 0 H ARG A 32 -1.034 -6.751 -3.388 1.00 0.53 H new ATOM 0 HA ARG A 32 -2.905 -5.294 -1.560 1.00 0.56 H new ATOM 0 HB2 ARG A 32 -3.798 -6.570 -3.688 1.00 0.72 H new ATOM 0 HB3 ARG A 32 -3.403 -7.996 -2.749 1.00 0.72 H new ATOM 0 HG2 ARG A 32 -5.333 -5.776 -2.018 1.00 1.31 H new ATOM 0 HG3 ARG A 32 -5.711 -7.455 -2.348 1.00 1.31 H new ATOM 0 HD2 ARG A 32 -4.093 -7.883 -0.249 1.00 0.66 H new ATOM 0 HD3 ARG A 32 -4.529 -6.231 0.139 1.00 0.66 H new ATOM 0 HE ARG A 32 -6.788 -6.872 0.462 1.00 1.46 H new ATOM 0 HH11 ARG A 32 -8.389 -8.405 0.928 1.00 3.05 H new ATOM 0 HH12 ARG A 32 -8.104 -10.114 0.585 1.00 3.05 H new ATOM 0 HH21 ARG A 32 -4.864 -9.602 -0.730 1.00 3.39 H new ATOM 0 HH22 ARG A 32 -6.115 -10.791 -0.350 1.00 3.39 H new ATOM 486 N LEU A 33 -1.519 -6.375 0.174 1.00 0.47 N ATOM 487 CA LEU A 33 -0.842 -6.982 1.301 1.00 0.45 C ATOM 488 C LEU A 33 -1.864 -7.766 2.122 1.00 0.48 C ATOM 489 O LEU A 33 -3.057 -7.457 2.074 1.00 0.50 O ATOM 490 CB LEU A 33 -0.086 -5.904 2.104 1.00 0.42 C ATOM 491 CG LEU A 33 -0.811 -4.554 2.171 1.00 0.48 C ATOM 492 CD1 LEU A 33 -0.429 -3.846 3.472 1.00 0.63 C ATOM 493 CD2 LEU A 33 -0.401 -3.614 1.029 1.00 0.84 C ATOM 0 H LEU A 33 -1.785 -5.404 0.339 1.00 0.47 H new ATOM 0 HA LEU A 33 -0.083 -7.692 0.972 1.00 0.45 H new ATOM 0 HB2 LEU A 33 0.077 -6.268 3.118 1.00 0.42 H new ATOM 0 HB3 LEU A 33 0.897 -5.755 1.657 1.00 0.42 H new ATOM 0 HG LEU A 33 -1.878 -4.764 2.103 1.00 0.48 H new ATOM 0 HD11 LEU A 33 -0.941 -2.885 3.527 1.00 0.63 H new ATOM 0 HD12 LEU A 33 -0.723 -4.463 4.322 1.00 0.63 H new ATOM 0 HD13 LEU A 33 0.649 -3.685 3.496 1.00 0.63 H new ATOM 0 HD21 LEU A 33 -0.942 -2.672 1.121 1.00 0.84 H new ATOM 0 HD22 LEU A 33 0.671 -3.424 1.082 1.00 0.84 H new ATOM 0 HD23 LEU A 33 -0.641 -4.078 0.072 1.00 0.84 H new ATOM 505 N PRO A 34 -1.418 -8.795 2.864 1.00 0.59 N ATOM 506 CA PRO A 34 -2.316 -9.769 3.471 1.00 0.74 C ATOM 507 C PRO A 34 -3.204 -9.133 4.538 1.00 0.80 C ATOM 508 O PRO A 34 -4.299 -9.617 4.800 1.00 0.94 O ATOM 509 CB PRO A 34 -1.420 -10.878 4.023 1.00 0.93 C ATOM 510 CG PRO A 34 -0.075 -10.194 4.250 1.00 0.81 C ATOM 511 CD PRO A 34 -0.029 -9.085 3.196 1.00 0.63 C ATOM 0 HA PRO A 34 -3.018 -10.176 2.743 1.00 0.74 H new ATOM 0 HB2 PRO A 34 -1.820 -11.288 4.950 1.00 0.93 H new ATOM 0 HB3 PRO A 34 -1.332 -11.706 3.320 1.00 0.93 H new ATOM 0 HG2 PRO A 34 -0.001 -9.787 5.258 1.00 0.81 H new ATOM 0 HG3 PRO A 34 0.752 -10.893 4.127 1.00 0.81 H new ATOM 0 HD2 PRO A 34 0.474 -8.199 3.583 1.00 0.63 H new ATOM 0 HD3 PRO A 34 0.525 -9.406 2.314 1.00 0.63 H new ATOM 519 N CYS A 35 -2.783 -7.983 5.071 1.00 0.76 N ATOM 520 CA CYS A 35 -3.542 -7.113 5.959 1.00 0.86 C ATOM 521 C CYS A 35 -4.705 -6.405 5.220 1.00 0.91 C ATOM 522 O CYS A 35 -5.139 -5.336 5.638 1.00 1.24 O ATOM 523 CB CYS A 35 -2.515 -6.090 6.457 1.00 0.94 C ATOM 524 SG CYS A 35 -3.150 -5.024 7.768 1.00 1.58 S ATOM 0 H CYS A 35 -1.850 -7.618 4.881 1.00 0.76 H new ATOM 0 HA CYS A 35 -4.010 -7.673 6.768 1.00 0.86 H new ATOM 0 HB2 CYS A 35 -1.634 -6.618 6.822 1.00 0.94 H new ATOM 0 HB3 CYS A 35 -2.192 -5.472 5.619 1.00 0.94 H new ATOM 529 N MET A 36 -5.210 -6.957 4.111 1.00 0.86 N ATOM 530 CA MET A 36 -6.327 -6.416 3.349 1.00 0.91 C ATOM 531 C MET A 36 -6.182 -4.917 3.104 1.00 0.91 C ATOM 532 O MET A 36 -7.118 -4.143 3.280 1.00 1.26 O ATOM 533 CB MET A 36 -7.672 -6.789 3.984 1.00 1.12 C ATOM 534 CG MET A 36 -7.876 -8.307 3.981 1.00 2.31 C ATOM 535 SD MET A 36 -9.488 -8.842 3.339 1.00 3.05 S ATOM 536 CE MET A 36 -10.584 -8.112 4.583 1.00 3.67 C ATOM 0 H MET A 36 -4.837 -7.818 3.712 1.00 0.86 H new ATOM 0 HA MET A 36 -6.308 -6.882 2.364 1.00 0.91 H new ATOM 0 HB2 MET A 36 -7.712 -6.415 5.007 1.00 1.12 H new ATOM 0 HB3 MET A 36 -8.483 -6.308 3.437 1.00 1.12 H new ATOM 0 HG2 MET A 36 -7.089 -8.767 3.383 1.00 2.31 H new ATOM 0 HG3 MET A 36 -7.761 -8.679 4.999 1.00 2.31 H new ATOM 0 HE1 MET A 36 -11.619 -8.362 4.348 1.00 3.67 H new ATOM 0 HE2 MET A 36 -10.330 -8.506 5.567 1.00 3.67 H new ATOM 0 HE3 MET A 36 -10.463 -7.029 4.583 1.00 3.67 H new ATOM 546 N HIS A 37 -5.004 -4.519 2.627 1.00 0.83 N ATOM 547 CA HIS A 37 -4.711 -3.130 2.336 1.00 0.77 C ATOM 548 C HIS A 37 -4.174 -3.056 0.908 1.00 0.70 C ATOM 549 O HIS A 37 -3.507 -3.983 0.443 1.00 0.98 O ATOM 550 CB HIS A 37 -3.746 -2.572 3.405 1.00 0.80 C ATOM 551 CG HIS A 37 -4.431 -1.884 4.569 1.00 0.97 C ATOM 552 ND1 HIS A 37 -4.131 -2.003 5.939 1.00 1.01 N ATOM 553 CD2 HIS A 37 -5.444 -0.974 4.426 1.00 1.25 C ATOM 554 CE1 HIS A 37 -4.995 -1.194 6.568 1.00 1.29 C ATOM 555 NE2 HIS A 37 -5.790 -0.558 5.691 1.00 1.44 N ATOM 0 H HIS A 37 -4.231 -5.155 2.434 1.00 0.83 H new ATOM 0 HA HIS A 37 -5.599 -2.500 2.384 1.00 0.77 H new ATOM 0 HB2 HIS A 37 -3.137 -3.390 3.790 1.00 0.80 H new ATOM 0 HB3 HIS A 37 -3.066 -1.865 2.930 1.00 0.80 H new ATOM 0 HD1 HIS A 37 -3.408 -2.583 6.364 1.00 1.01 H new ATOM 0 HD2 HIS A 37 -5.887 -0.645 3.497 1.00 1.25 H new ATOM 0 HE1 HIS A 37 -5.046 -1.070 7.640 1.00 1.29 H new ATOM 563 N LEU A 38 -4.503 -1.973 0.199 1.00 0.66 N ATOM 564 CA LEU A 38 -4.122 -1.747 -1.187 1.00 0.63 C ATOM 565 C LEU A 38 -3.155 -0.581 -1.182 1.00 0.64 C ATOM 566 O LEU A 38 -3.546 0.527 -0.824 1.00 0.74 O ATOM 567 CB LEU A 38 -5.370 -1.427 -2.025 1.00 0.80 C ATOM 568 CG LEU A 38 -5.055 -1.222 -3.513 1.00 0.90 C ATOM 569 CD1 LEU A 38 -6.227 -1.726 -4.360 1.00 1.32 C ATOM 570 CD2 LEU A 38 -4.845 0.249 -3.860 1.00 1.92 C ATOM 0 H LEU A 38 -5.057 -1.211 0.589 1.00 0.66 H new ATOM 0 HA LEU A 38 -3.655 -2.628 -1.627 1.00 0.63 H new ATOM 0 HB2 LEU A 38 -6.090 -2.239 -1.920 1.00 0.80 H new ATOM 0 HB3 LEU A 38 -5.844 -0.528 -1.632 1.00 0.80 H new ATOM 0 HG LEU A 38 -4.138 -1.774 -3.721 1.00 0.90 H new ATOM 0 HD11 LEU A 38 -6.002 -1.580 -5.416 1.00 1.32 H new ATOM 0 HD12 LEU A 38 -6.386 -2.787 -4.166 1.00 1.32 H new ATOM 0 HD13 LEU A 38 -7.128 -1.171 -4.101 1.00 1.32 H new ATOM 0 HD21 LEU A 38 -4.625 0.344 -4.923 1.00 1.92 H new ATOM 0 HD22 LEU A 38 -5.749 0.811 -3.625 1.00 1.92 H new ATOM 0 HD23 LEU A 38 -4.011 0.644 -3.280 1.00 1.92 H new ATOM 582 N PHE A 39 -1.896 -0.826 -1.537 1.00 0.61 N ATOM 583 CA PHE A 39 -0.842 0.180 -1.533 1.00 0.65 C ATOM 584 C PHE A 39 -0.264 0.216 -2.952 1.00 0.63 C ATOM 585 O PHE A 39 -0.388 -0.767 -3.676 1.00 0.72 O ATOM 586 CB PHE A 39 0.254 -0.208 -0.520 1.00 0.67 C ATOM 587 CG PHE A 39 -0.021 -0.135 0.982 1.00 0.76 C ATOM 588 CD1 PHE A 39 -1.262 0.238 1.535 1.00 1.76 C ATOM 589 CD2 PHE A 39 1.028 -0.460 1.860 1.00 1.85 C ATOM 590 CE1 PHE A 39 -1.455 0.248 2.928 1.00 1.79 C ATOM 591 CE2 PHE A 39 0.853 -0.422 3.251 1.00 2.01 C ATOM 592 CZ PHE A 39 -0.395 -0.074 3.790 1.00 1.12 C ATOM 0 H PHE A 39 -1.576 -1.746 -1.840 1.00 0.61 H new ATOM 0 HA PHE A 39 -1.230 1.157 -1.244 1.00 0.65 H new ATOM 0 HB2 PHE A 39 0.552 -1.232 -0.744 1.00 0.67 H new ATOM 0 HB3 PHE A 39 1.118 0.426 -0.721 1.00 0.67 H new ATOM 0 HD1 PHE A 39 -2.075 0.520 0.882 1.00 1.76 H new ATOM 0 HD2 PHE A 39 1.988 -0.745 1.455 1.00 1.85 H new ATOM 0 HE1 PHE A 39 -2.422 0.504 3.336 1.00 1.79 H new ATOM 0 HE2 PHE A 39 1.678 -0.660 3.906 1.00 2.01 H new ATOM 0 HZ PHE A 39 -0.539 -0.054 4.860 1.00 1.12 H new ATOM 602 N HIS A 40 0.398 1.304 -3.364 1.00 0.62 N ATOM 603 CA HIS A 40 1.142 1.296 -4.631 1.00 0.62 C ATOM 604 C HIS A 40 2.138 0.149 -4.640 1.00 0.62 C ATOM 605 O HIS A 40 2.710 -0.160 -3.601 1.00 0.68 O ATOM 606 CB HIS A 40 1.995 2.554 -4.785 1.00 0.67 C ATOM 607 CG HIS A 40 1.367 3.734 -5.452 1.00 0.57 C ATOM 608 ND1 HIS A 40 1.385 5.008 -4.912 1.00 0.60 N ATOM 609 CD2 HIS A 40 0.820 3.766 -6.699 1.00 0.59 C ATOM 610 CE1 HIS A 40 0.818 5.806 -5.830 1.00 0.68 C ATOM 611 NE2 HIS A 40 0.479 5.081 -6.915 1.00 0.66 N ATOM 0 H HIS A 40 0.435 2.185 -2.851 1.00 0.62 H new ATOM 0 HA HIS A 40 0.399 1.218 -5.425 1.00 0.62 H new ATOM 0 HB2 HIS A 40 2.322 2.863 -3.792 1.00 0.67 H new ATOM 0 HB3 HIS A 40 2.890 2.287 -5.346 1.00 0.67 H new ATOM 0 HD1 HIS A 40 1.754 5.284 -4.002 1.00 0.60 H new ATOM 0 HD2 HIS A 40 0.683 2.935 -7.375 1.00 0.59 H new ATOM 0 HE1 HIS A 40 0.658 6.868 -5.717 1.00 0.68 H new ATOM 0 HE2 HIS A 40 0.041 5.448 -7.760 1.00 0.66 H new ATOM 619 N GLN A 41 2.447 -0.377 -5.825 1.00 0.64 N ATOM 620 CA GLN A 41 3.587 -1.252 -6.022 1.00 0.59 C ATOM 621 C GLN A 41 4.875 -0.521 -5.665 1.00 0.67 C ATOM 622 O GLN A 41 5.665 -1.040 -4.888 1.00 1.19 O ATOM 623 CB GLN A 41 3.600 -1.790 -7.461 1.00 0.62 C ATOM 624 CG GLN A 41 2.958 -3.178 -7.443 1.00 1.50 C ATOM 625 CD GLN A 41 2.708 -3.755 -8.830 1.00 1.33 C ATOM 626 OE1 GLN A 41 3.612 -3.835 -9.647 1.00 1.58 O ATOM 627 NE2 GLN A 41 1.493 -4.216 -9.099 1.00 1.53 N ATOM 0 H GLN A 41 1.908 -0.204 -6.673 1.00 0.64 H new ATOM 0 HA GLN A 41 3.507 -2.112 -5.357 1.00 0.59 H new ATOM 0 HB2 GLN A 41 3.050 -1.122 -8.124 1.00 0.62 H new ATOM 0 HB3 GLN A 41 4.621 -1.845 -7.840 1.00 0.62 H new ATOM 0 HG2 GLN A 41 3.602 -3.859 -6.886 1.00 1.50 H new ATOM 0 HG3 GLN A 41 2.011 -3.124 -6.906 1.00 1.50 H new ATOM 0 HE21 GLN A 41 0.752 -4.139 -8.402 1.00 1.53 H new ATOM 0 HE22 GLN A 41 1.300 -4.647 -10.003 1.00 1.53 H new ATOM 636 N VAL A 42 5.086 0.683 -6.199 1.00 0.61 N ATOM 637 CA VAL A 42 6.310 1.437 -5.946 1.00 0.65 C ATOM 638 C VAL A 42 6.492 1.679 -4.443 1.00 0.50 C ATOM 639 O VAL A 42 7.502 1.283 -3.864 1.00 0.44 O ATOM 640 CB VAL A 42 6.296 2.742 -6.762 1.00 0.90 C ATOM 641 CG1 VAL A 42 7.525 3.609 -6.474 1.00 1.09 C ATOM 642 CG2 VAL A 42 6.273 2.418 -8.263 1.00 1.08 C ATOM 0 H VAL A 42 4.421 1.156 -6.811 1.00 0.61 H new ATOM 0 HA VAL A 42 7.173 0.858 -6.274 1.00 0.65 H new ATOM 0 HB VAL A 42 5.403 3.295 -6.471 1.00 0.90 H new ATOM 0 HG11 VAL A 42 7.475 4.520 -7.070 1.00 1.09 H new ATOM 0 HG12 VAL A 42 7.547 3.869 -5.416 1.00 1.09 H new ATOM 0 HG13 VAL A 42 8.429 3.056 -6.731 1.00 1.09 H new ATOM 0 HG21 VAL A 42 6.263 3.346 -8.835 1.00 1.08 H new ATOM 0 HG22 VAL A 42 7.159 1.840 -8.524 1.00 1.08 H new ATOM 0 HG23 VAL A 42 5.380 1.838 -8.496 1.00 1.08 H new ATOM 652 N CYS A 43 5.516 2.326 -3.800 1.00 0.52 N ATOM 653 CA CYS A 43 5.632 2.687 -2.396 1.00 0.46 C ATOM 654 C CYS A 43 5.807 1.429 -1.544 1.00 0.40 C ATOM 655 O CYS A 43 6.650 1.400 -0.651 1.00 0.37 O ATOM 656 CB CYS A 43 4.371 3.429 -1.950 1.00 0.56 C ATOM 657 SG CYS A 43 4.082 4.867 -3.016 1.00 0.64 S ATOM 0 H CYS A 43 4.638 2.608 -4.236 1.00 0.52 H new ATOM 0 HA CYS A 43 6.501 3.332 -2.267 1.00 0.46 H new ATOM 0 HB2 CYS A 43 3.512 2.759 -1.990 1.00 0.56 H new ATOM 0 HB3 CYS A 43 4.476 3.750 -0.914 1.00 0.56 H new ATOM 662 N VAL A 44 4.990 0.396 -1.774 1.00 0.43 N ATOM 663 CA VAL A 44 5.054 -0.795 -0.950 1.00 0.40 C ATOM 664 C VAL A 44 6.329 -1.589 -1.197 1.00 0.33 C ATOM 665 O VAL A 44 6.694 -2.402 -0.359 1.00 0.33 O ATOM 666 CB VAL A 44 3.804 -1.658 -1.112 1.00 0.51 C ATOM 667 CG1 VAL A 44 3.885 -2.559 -2.334 1.00 0.52 C ATOM 668 CG2 VAL A 44 3.630 -2.558 0.105 1.00 0.62 C ATOM 0 H VAL A 44 4.289 0.368 -2.515 1.00 0.43 H new ATOM 0 HA VAL A 44 5.085 -0.466 0.089 1.00 0.40 H new ATOM 0 HB VAL A 44 2.964 -0.972 -1.224 1.00 0.51 H new ATOM 0 HG11 VAL A 44 2.975 -3.154 -2.408 1.00 0.52 H new ATOM 0 HG12 VAL A 44 3.994 -1.948 -3.230 1.00 0.52 H new ATOM 0 HG13 VAL A 44 4.745 -3.222 -2.241 1.00 0.52 H new ATOM 0 HG21 VAL A 44 2.736 -3.170 -0.019 1.00 0.62 H new ATOM 0 HG22 VAL A 44 4.501 -3.205 0.207 1.00 0.62 H new ATOM 0 HG23 VAL A 44 3.528 -1.944 1.000 1.00 0.62 H new ATOM 678 N ASP A 45 7.007 -1.385 -2.323 1.00 0.36 N ATOM 679 CA ASP A 45 8.303 -2.005 -2.559 1.00 0.40 C ATOM 680 C ASP A 45 9.242 -1.549 -1.449 1.00 0.36 C ATOM 681 O ASP A 45 9.716 -2.349 -0.646 1.00 0.39 O ATOM 682 CB ASP A 45 8.848 -1.651 -3.955 1.00 0.52 C ATOM 683 CG ASP A 45 9.216 -2.910 -4.729 1.00 1.27 C ATOM 684 OD1 ASP A 45 10.399 -3.046 -5.099 1.00 1.69 O ATOM 685 OD2 ASP A 45 8.294 -3.734 -4.935 1.00 2.76 O ATOM 0 H ASP A 45 6.678 -0.794 -3.086 1.00 0.36 H new ATOM 0 HA ASP A 45 8.212 -3.091 -2.541 1.00 0.40 H new ATOM 0 HB2 ASP A 45 8.100 -1.084 -4.509 1.00 0.52 H new ATOM 0 HB3 ASP A 45 9.724 -1.011 -3.856 1.00 0.52 H new ATOM 690 N GLN A 46 9.448 -0.235 -1.352 1.00 0.36 N ATOM 691 CA GLN A 46 10.301 0.338 -0.320 1.00 0.41 C ATOM 692 C GLN A 46 9.741 0.078 1.074 1.00 0.38 C ATOM 693 O GLN A 46 10.498 -0.081 2.022 1.00 0.45 O ATOM 694 CB GLN A 46 10.480 1.844 -0.565 1.00 0.51 C ATOM 695 CG GLN A 46 11.248 2.162 -1.858 1.00 0.66 C ATOM 696 CD GLN A 46 12.739 1.844 -1.761 1.00 1.28 C ATOM 697 OE1 GLN A 46 13.205 1.224 -0.815 1.00 2.48 O ATOM 698 NE2 GLN A 46 13.528 2.283 -2.733 1.00 1.86 N ATOM 0 H GLN A 46 9.032 0.452 -1.981 1.00 0.36 H new ATOM 0 HA GLN A 46 11.276 -0.147 -0.374 1.00 0.41 H new ATOM 0 HB2 GLN A 46 9.499 2.317 -0.607 1.00 0.51 H new ATOM 0 HB3 GLN A 46 11.009 2.282 0.281 1.00 0.51 H new ATOM 0 HG2 GLN A 46 10.814 1.594 -2.681 1.00 0.66 H new ATOM 0 HG3 GLN A 46 11.122 3.218 -2.098 1.00 0.66 H new ATOM 0 HE21 GLN A 46 13.131 2.799 -3.518 1.00 1.86 H new ATOM 0 HE22 GLN A 46 14.532 2.104 -2.695 1.00 1.86 H new ATOM 707 N ALA A 47 8.423 0.009 1.229 1.00 0.34 N ATOM 708 CA ALA A 47 7.848 -0.324 2.519 1.00 0.37 C ATOM 709 C ALA A 47 8.347 -1.694 2.979 1.00 0.35 C ATOM 710 O ALA A 47 8.928 -1.816 4.047 1.00 0.41 O ATOM 711 CB ALA A 47 6.330 -0.301 2.406 1.00 0.39 C ATOM 0 H ALA A 47 7.744 0.177 0.486 1.00 0.34 H new ATOM 0 HA ALA A 47 8.157 0.409 3.264 1.00 0.37 H new ATOM 0 HB1 ALA A 47 5.889 -0.550 3.371 1.00 0.39 H new ATOM 0 HB2 ALA A 47 6.003 0.694 2.104 1.00 0.39 H new ATOM 0 HB3 ALA A 47 6.009 -1.030 1.662 1.00 0.39 H new ATOM 717 N LEU A 48 8.116 -2.721 2.163 1.00 0.33 N ATOM 718 CA LEU A 48 8.420 -4.114 2.434 1.00 0.39 C ATOM 719 C LEU A 48 9.909 -4.305 2.705 1.00 0.48 C ATOM 720 O LEU A 48 10.262 -4.973 3.676 1.00 0.56 O ATOM 721 CB LEU A 48 7.901 -4.946 1.248 1.00 0.43 C ATOM 722 CG LEU A 48 7.956 -6.465 1.468 1.00 0.55 C ATOM 723 CD1 LEU A 48 6.862 -7.148 0.639 1.00 0.83 C ATOM 724 CD2 LEU A 48 9.301 -7.073 1.057 1.00 0.85 C ATOM 0 H LEU A 48 7.688 -2.590 1.246 1.00 0.33 H new ATOM 0 HA LEU A 48 7.921 -4.456 3.341 1.00 0.39 H new ATOM 0 HB2 LEU A 48 6.870 -4.658 1.041 1.00 0.43 H new ATOM 0 HB3 LEU A 48 8.485 -4.698 0.362 1.00 0.43 H new ATOM 0 HG LEU A 48 7.812 -6.630 2.536 1.00 0.55 H new ATOM 0 HD11 LEU A 48 6.904 -8.226 0.798 1.00 0.83 H new ATOM 0 HD12 LEU A 48 5.885 -6.774 0.947 1.00 0.83 H new ATOM 0 HD13 LEU A 48 7.017 -6.931 -0.418 1.00 0.83 H new ATOM 0 HD21 LEU A 48 9.283 -8.148 1.234 1.00 0.85 H new ATOM 0 HD22 LEU A 48 9.478 -6.882 -0.001 1.00 0.85 H new ATOM 0 HD23 LEU A 48 10.100 -6.621 1.646 1.00 0.85 H new ATOM 736 N ILE A 49 10.789 -3.750 1.861 1.00 0.51 N ATOM 737 CA ILE A 49 12.226 -3.881 2.082 1.00 0.62 C ATOM 738 C ILE A 49 12.617 -3.222 3.407 1.00 0.64 C ATOM 739 O ILE A 49 13.416 -3.781 4.155 1.00 0.71 O ATOM 740 CB ILE A 49 13.058 -3.382 0.882 1.00 0.68 C ATOM 741 CG1 ILE A 49 13.095 -1.859 0.711 1.00 0.66 C ATOM 742 CG2 ILE A 49 12.625 -4.089 -0.409 1.00 0.71 C ATOM 743 CD1 ILE A 49 14.365 -1.256 1.320 1.00 0.76 C ATOM 0 H ILE A 49 10.532 -3.214 1.032 1.00 0.51 H new ATOM 0 HA ILE A 49 12.465 -4.942 2.162 1.00 0.62 H new ATOM 0 HB ILE A 49 14.089 -3.653 1.109 1.00 0.68 H new ATOM 0 HG12 ILE A 49 13.045 -1.610 -0.349 1.00 0.66 H new ATOM 0 HG13 ILE A 49 12.218 -1.417 1.184 1.00 0.66 H new ATOM 0 HG21 ILE A 49 13.224 -3.723 -1.243 1.00 0.71 H new ATOM 0 HG22 ILE A 49 12.771 -5.164 -0.302 1.00 0.71 H new ATOM 0 HG23 ILE A 49 11.572 -3.883 -0.601 1.00 0.71 H new ATOM 0 HD11 ILE A 49 14.358 -0.175 1.180 1.00 0.76 H new ATOM 0 HD12 ILE A 49 14.401 -1.484 2.385 1.00 0.76 H new ATOM 0 HD13 ILE A 49 15.241 -1.679 0.828 1.00 0.76 H new ATOM 755 N THR A 50 12.054 -2.050 3.729 1.00 0.61 N ATOM 756 CA THR A 50 12.358 -1.378 4.980 1.00 0.67 C ATOM 757 C THR A 50 11.931 -2.249 6.164 1.00 0.68 C ATOM 758 O THR A 50 12.697 -2.427 7.110 1.00 0.78 O ATOM 759 CB THR A 50 11.703 0.013 5.000 1.00 0.67 C ATOM 760 OG1 THR A 50 12.360 0.852 4.074 1.00 0.66 O ATOM 761 CG2 THR A 50 11.781 0.699 6.365 1.00 0.82 C ATOM 0 H THR A 50 11.388 -1.556 3.136 1.00 0.61 H new ATOM 0 HA THR A 50 13.434 -1.228 5.068 1.00 0.67 H new ATOM 0 HB THR A 50 10.653 -0.141 4.751 1.00 0.67 H new ATOM 0 HG1 THR A 50 11.936 0.764 3.195 1.00 0.66 H new ATOM 0 HG21 THR A 50 11.300 1.676 6.309 1.00 0.82 H new ATOM 0 HG22 THR A 50 11.273 0.086 7.110 1.00 0.82 H new ATOM 0 HG23 THR A 50 12.826 0.824 6.650 1.00 0.82 H new ATOM 769 N ASN A 51 10.707 -2.777 6.145 1.00 0.60 N ATOM 770 CA ASN A 51 10.196 -3.648 7.185 1.00 0.62 C ATOM 771 C ASN A 51 9.007 -4.432 6.633 1.00 0.59 C ATOM 772 O ASN A 51 8.061 -3.856 6.103 1.00 0.62 O ATOM 773 CB ASN A 51 9.779 -2.823 8.417 1.00 0.69 C ATOM 774 CG ASN A 51 8.572 -1.923 8.158 1.00 2.54 C ATOM 775 OD1 ASN A 51 8.683 -0.864 7.557 1.00 4.06 O ATOM 776 ND2 ASN A 51 7.402 -2.327 8.638 1.00 3.97 N ATOM 0 H ASN A 51 10.039 -2.605 5.393 1.00 0.60 H new ATOM 0 HA ASN A 51 10.974 -4.344 7.497 1.00 0.62 H new ATOM 0 HB2 ASN A 51 9.549 -3.501 9.239 1.00 0.69 H new ATOM 0 HB3 ASN A 51 10.621 -2.208 8.736 1.00 0.69 H new ATOM 0 HD21 ASN A 51 6.571 -1.750 8.509 1.00 3.97 H new ATOM 0 HD22 ASN A 51 7.334 -3.215 9.136 1.00 3.97 H new ATOM 783 N LYS A 52 8.985 -5.755 6.807 1.00 0.61 N ATOM 784 CA LYS A 52 7.839 -6.541 6.368 1.00 0.61 C ATOM 785 C LYS A 52 6.736 -6.521 7.427 1.00 0.76 C ATOM 786 O LYS A 52 6.286 -7.567 7.874 1.00 1.51 O ATOM 787 CB LYS A 52 8.258 -7.982 6.043 1.00 0.65 C ATOM 788 CG LYS A 52 9.221 -8.073 4.852 1.00 1.80 C ATOM 789 CD LYS A 52 10.699 -8.017 5.237 1.00 2.22 C ATOM 790 CE LYS A 52 11.502 -8.369 3.983 1.00 3.68 C ATOM 791 NZ LYS A 52 12.893 -8.718 4.313 1.00 4.40 N ATOM 0 H LYS A 52 9.735 -6.293 7.241 1.00 0.61 H new ATOM 0 HA LYS A 52 7.445 -6.091 5.457 1.00 0.61 H new ATOM 0 HB2 LYS A 52 8.731 -8.423 6.920 1.00 0.65 H new ATOM 0 HB3 LYS A 52 7.368 -8.574 5.829 1.00 0.65 H new ATOM 0 HG2 LYS A 52 9.032 -9.003 4.316 1.00 1.80 H new ATOM 0 HG3 LYS A 52 9.006 -7.258 4.162 1.00 1.80 H new ATOM 0 HD2 LYS A 52 10.966 -7.024 5.600 1.00 2.22 H new ATOM 0 HD3 LYS A 52 10.914 -8.719 6.043 1.00 2.22 H new ATOM 0 HE2 LYS A 52 11.028 -9.205 3.469 1.00 3.68 H new ATOM 0 HE3 LYS A 52 11.491 -7.524 3.294 1.00 3.68 H new ATOM 0 HZ1 LYS A 52 13.483 -8.637 3.460 1.00 4.40 H new ATOM 0 HZ2 LYS A 52 13.250 -8.070 5.044 1.00 4.40 H new ATOM 0 HZ3 LYS A 52 12.931 -9.695 4.668 1.00 4.40 H new ATOM 805 N LYS A 53 6.254 -5.350 7.838 1.00 0.75 N ATOM 806 CA LYS A 53 5.063 -5.275 8.676 1.00 0.77 C ATOM 807 C LYS A 53 4.230 -4.117 8.150 1.00 0.78 C ATOM 808 O LYS A 53 4.774 -3.027 7.984 1.00 1.02 O ATOM 809 CB LYS A 53 5.394 -5.086 10.170 1.00 0.98 C ATOM 810 CG LYS A 53 5.911 -6.345 10.887 1.00 2.42 C ATOM 811 CD LYS A 53 7.440 -6.502 10.862 1.00 3.17 C ATOM 812 CE LYS A 53 7.874 -7.785 11.584 1.00 4.81 C ATOM 813 NZ LYS A 53 7.624 -7.727 13.042 1.00 5.13 N ATOM 0 H LYS A 53 6.667 -4.447 7.606 1.00 0.75 H new ATOM 0 HA LYS A 53 4.516 -6.216 8.621 1.00 0.77 H new ATOM 0 HB2 LYS A 53 6.143 -4.300 10.264 1.00 0.98 H new ATOM 0 HB3 LYS A 53 4.498 -4.736 10.683 1.00 0.98 H new ATOM 0 HG2 LYS A 53 5.576 -6.322 11.924 1.00 2.42 H new ATOM 0 HG3 LYS A 53 5.459 -7.223 10.426 1.00 2.42 H new ATOM 0 HD2 LYS A 53 7.790 -6.525 9.830 1.00 3.17 H new ATOM 0 HD3 LYS A 53 7.905 -5.638 11.337 1.00 3.17 H new ATOM 0 HE2 LYS A 53 7.339 -8.635 11.160 1.00 4.81 H new ATOM 0 HE3 LYS A 53 8.936 -7.956 11.407 1.00 4.81 H new ATOM 0 HZ1 LYS A 53 8.055 -8.555 13.501 1.00 5.13 H new ATOM 0 HZ2 LYS A 53 8.042 -6.858 13.432 1.00 5.13 H new ATOM 0 HZ3 LYS A 53 6.599 -7.727 13.219 1.00 5.13 H new ATOM 827 N CYS A 54 2.943 -4.344 7.879 1.00 0.68 N ATOM 828 CA CYS A 54 2.044 -3.312 7.380 1.00 0.71 C ATOM 829 C CYS A 54 2.057 -2.174 8.413 1.00 0.78 C ATOM 830 O CYS A 54 1.607 -2.384 9.540 1.00 0.87 O ATOM 831 CB CYS A 54 0.634 -3.913 7.237 1.00 0.77 C ATOM 832 SG CYS A 54 -0.573 -2.637 6.738 1.00 0.83 S ATOM 0 H CYS A 54 2.498 -5.253 8.001 1.00 0.68 H new ATOM 0 HA CYS A 54 2.351 -2.933 6.405 1.00 0.71 H new ATOM 0 HB2 CYS A 54 0.649 -4.713 6.497 1.00 0.77 H new ATOM 0 HB3 CYS A 54 0.327 -4.359 8.183 1.00 0.77 H new ATOM 0 HG CYS A 54 -1.619 -2.705 7.507 1.00 0.83 H new ATOM 837 N PRO A 55 2.543 -0.972 8.073 1.00 1.01 N ATOM 838 CA PRO A 55 2.794 0.083 9.046 1.00 1.23 C ATOM 839 C PRO A 55 1.517 0.779 9.538 1.00 1.19 C ATOM 840 O PRO A 55 1.607 1.796 10.219 1.00 2.08 O ATOM 841 CB PRO A 55 3.746 1.053 8.337 1.00 1.70 C ATOM 842 CG PRO A 55 3.378 0.894 6.863 1.00 1.72 C ATOM 843 CD PRO A 55 3.051 -0.593 6.766 1.00 1.33 C ATOM 0 HA PRO A 55 3.226 -0.325 9.960 1.00 1.23 H new ATOM 0 HB2 PRO A 55 3.603 2.078 8.679 1.00 1.70 H new ATOM 0 HB3 PRO A 55 4.790 0.798 8.521 1.00 1.70 H new ATOM 0 HG2 PRO A 55 2.526 1.516 6.587 1.00 1.72 H new ATOM 0 HG3 PRO A 55 4.202 1.173 6.206 1.00 1.72 H new ATOM 0 HD2 PRO A 55 2.310 -0.781 5.989 1.00 1.33 H new ATOM 0 HD3 PRO A 55 3.937 -1.172 6.508 1.00 1.33 H new ATOM 851 N ILE A 56 0.333 0.231 9.248 1.00 1.34 N ATOM 852 CA ILE A 56 -0.944 0.756 9.719 1.00 1.39 C ATOM 853 C ILE A 56 -1.771 -0.373 10.359 1.00 1.40 C ATOM 854 O ILE A 56 -2.964 -0.211 10.589 1.00 2.22 O ATOM 855 CB ILE A 56 -1.628 1.485 8.538 1.00 1.78 C ATOM 856 CG1 ILE A 56 -2.895 2.285 8.885 1.00 2.39 C ATOM 857 CG2 ILE A 56 -1.959 0.508 7.406 1.00 3.29 C ATOM 858 CD1 ILE A 56 -2.642 3.338 9.965 1.00 2.89 C ATOM 0 H ILE A 56 0.238 -0.604 8.669 1.00 1.34 H new ATOM 0 HA ILE A 56 -0.821 1.493 10.513 1.00 1.39 H new ATOM 0 HB ILE A 56 -0.884 2.218 8.227 1.00 1.78 H new ATOM 0 HG12 ILE A 56 -3.271 2.774 7.986 1.00 2.39 H new ATOM 0 HG13 ILE A 56 -3.672 1.600 9.224 1.00 2.39 H new ATOM 0 HG21 ILE A 56 -2.439 1.047 6.589 1.00 3.29 H new ATOM 0 HG22 ILE A 56 -1.041 0.045 7.045 1.00 3.29 H new ATOM 0 HG23 ILE A 56 -2.633 -0.264 7.777 1.00 3.29 H new ATOM 0 HD11 ILE A 56 -3.567 3.875 10.174 1.00 2.89 H new ATOM 0 HD12 ILE A 56 -2.293 2.850 10.875 1.00 2.89 H new ATOM 0 HD13 ILE A 56 -1.885 4.041 9.617 1.00 2.89 H new ATOM 870 N CYS A 57 -1.130 -1.510 10.671 1.00 1.09 N ATOM 871 CA CYS A 57 -1.772 -2.666 11.291 1.00 1.06 C ATOM 872 C CYS A 57 -0.816 -3.281 12.316 1.00 1.14 C ATOM 873 O CYS A 57 -1.197 -3.492 13.462 1.00 2.04 O ATOM 874 CB CYS A 57 -2.079 -3.722 10.220 1.00 1.17 C ATOM 875 SG CYS A 57 -3.224 -3.079 8.968 1.00 1.42 S ATOM 0 H CYS A 57 -0.135 -1.648 10.494 1.00 1.09 H new ATOM 0 HA CYS A 57 -2.695 -2.347 11.775 1.00 1.06 H new ATOM 0 HB2 CYS A 57 -1.152 -4.037 9.741 1.00 1.17 H new ATOM 0 HB3 CYS A 57 -2.510 -4.605 10.691 1.00 1.17 H new ATOM 880 N ARG A 58 0.403 -3.612 11.865 1.00 0.95 N ATOM 881 CA ARG A 58 1.528 -4.224 12.584 1.00 0.93 C ATOM 882 C ARG A 58 1.665 -5.708 12.224 1.00 0.98 C ATOM 883 O ARG A 58 2.634 -6.347 12.628 1.00 1.50 O ATOM 884 CB ARG A 58 1.449 -3.981 14.102 1.00 1.08 C ATOM 885 CG ARG A 58 2.791 -4.199 14.815 1.00 1.38 C ATOM 886 CD ARG A 58 2.962 -3.173 15.944 1.00 1.58 C ATOM 887 NE ARG A 58 3.154 -1.811 15.412 1.00 2.52 N ATOM 888 CZ ARG A 58 4.312 -1.283 14.990 1.00 3.92 C ATOM 889 NH1 ARG A 58 4.332 -0.068 14.442 1.00 5.39 N ATOM 890 NH2 ARG A 58 5.447 -1.971 15.111 1.00 4.80 N ATOM 0 H ARG A 58 0.649 -3.440 10.890 1.00 0.95 H new ATOM 0 HA ARG A 58 2.442 -3.730 12.255 1.00 0.93 H new ATOM 0 HB2 ARG A 58 1.109 -2.962 14.284 1.00 1.08 H new ATOM 0 HB3 ARG A 58 0.702 -4.648 14.533 1.00 1.08 H new ATOM 0 HG2 ARG A 58 2.836 -5.209 15.222 1.00 1.38 H new ATOM 0 HG3 ARG A 58 3.610 -4.106 14.102 1.00 1.38 H new ATOM 0 HD2 ARG A 58 2.084 -3.192 16.590 1.00 1.58 H new ATOM 0 HD3 ARG A 58 3.818 -3.448 16.560 1.00 1.58 H new ATOM 0 HE ARG A 58 2.328 -1.215 15.360 1.00 2.52 H new ATOM 0 HH11 ARG A 58 3.466 0.461 14.343 1.00 5.39 H new ATOM 0 HH12 ARG A 58 5.214 0.332 14.121 1.00 5.39 H new ATOM 0 HH21 ARG A 58 5.437 -2.903 15.526 1.00 4.80 H new ATOM 0 HH22 ARG A 58 6.326 -1.566 14.789 1.00 4.80 H new ATOM 904 N VAL A 59 0.717 -6.243 11.450 1.00 0.76 N ATOM 905 CA VAL A 59 0.723 -7.602 10.929 1.00 0.72 C ATOM 906 C VAL A 59 1.907 -7.777 9.972 1.00 0.67 C ATOM 907 O VAL A 59 2.328 -6.823 9.317 1.00 0.74 O ATOM 908 CB VAL A 59 -0.627 -7.860 10.232 1.00 0.71 C ATOM 909 CG1 VAL A 59 -0.734 -9.256 9.611 1.00 1.49 C ATOM 910 CG2 VAL A 59 -1.783 -7.716 11.232 1.00 1.43 C ATOM 0 H VAL A 59 -0.107 -5.715 11.161 1.00 0.76 H new ATOM 0 HA VAL A 59 0.843 -8.330 11.731 1.00 0.72 H new ATOM 0 HB VAL A 59 -0.688 -7.118 9.436 1.00 0.71 H new ATOM 0 HG11 VAL A 59 -1.709 -9.370 9.137 1.00 1.49 H new ATOM 0 HG12 VAL A 59 0.049 -9.383 8.864 1.00 1.49 H new ATOM 0 HG13 VAL A 59 -0.618 -10.010 10.389 1.00 1.49 H new ATOM 0 HG21 VAL A 59 -2.729 -7.901 10.724 1.00 1.43 H new ATOM 0 HG22 VAL A 59 -1.658 -8.437 12.039 1.00 1.43 H new ATOM 0 HG23 VAL A 59 -1.784 -6.707 11.644 1.00 1.43 H new ATOM 920 N ASP A 60 2.437 -8.997 9.900 1.00 0.64 N ATOM 921 CA ASP A 60 3.522 -9.383 9.003 1.00 0.64 C ATOM 922 C ASP A 60 2.988 -9.530 7.577 1.00 0.63 C ATOM 923 O ASP A 60 1.847 -9.947 7.380 1.00 0.68 O ATOM 924 CB ASP A 60 4.106 -10.714 9.495 1.00 0.74 C ATOM 925 CG ASP A 60 5.334 -11.181 8.716 1.00 0.96 C ATOM 926 OD1 ASP A 60 5.764 -12.319 8.994 1.00 2.40 O ATOM 927 OD2 ASP A 60 5.850 -10.391 7.895 1.00 1.64 O ATOM 0 H ASP A 60 2.112 -9.768 10.484 1.00 0.64 H new ATOM 0 HA ASP A 60 4.300 -8.619 9.000 1.00 0.64 H new ATOM 0 HB2 ASP A 60 4.372 -10.615 10.547 1.00 0.74 H new ATOM 0 HB3 ASP A 60 3.335 -11.482 9.432 1.00 0.74 H new ATOM 932 N ILE A 61 3.804 -9.201 6.577 1.00 0.63 N ATOM 933 CA ILE A 61 3.465 -9.385 5.176 1.00 0.70 C ATOM 934 C ILE A 61 4.439 -10.296 4.426 1.00 0.80 C ATOM 935 O ILE A 61 4.157 -10.657 3.286 1.00 0.90 O ATOM 936 CB ILE A 61 3.383 -8.028 4.489 1.00 0.66 C ATOM 937 CG1 ILE A 61 4.773 -7.383 4.414 1.00 0.68 C ATOM 938 CG2 ILE A 61 2.375 -7.112 5.197 1.00 0.57 C ATOM 939 CD1 ILE A 61 4.700 -6.097 3.617 1.00 0.66 C ATOM 0 H ILE A 61 4.728 -8.795 6.723 1.00 0.63 H new ATOM 0 HA ILE A 61 2.497 -9.886 5.149 1.00 0.70 H new ATOM 0 HB ILE A 61 3.025 -8.177 3.470 1.00 0.66 H new ATOM 0 HG12 ILE A 61 5.144 -7.178 5.418 1.00 0.68 H new ATOM 0 HG13 ILE A 61 5.478 -8.071 3.948 1.00 0.68 H new ATOM 0 HG21 ILE A 61 2.336 -6.150 4.686 1.00 0.57 H new ATOM 0 HG22 ILE A 61 1.388 -7.573 5.177 1.00 0.57 H new ATOM 0 HG23 ILE A 61 2.684 -6.961 6.231 1.00 0.57 H new ATOM 0 HD11 ILE A 61 5.690 -5.643 3.567 1.00 0.66 H new ATOM 0 HD12 ILE A 61 4.349 -6.314 2.608 1.00 0.66 H new ATOM 0 HD13 ILE A 61 4.009 -5.407 4.102 1.00 0.66 H new ATOM 951 N GLU A 62 5.597 -10.610 5.011 1.00 0.81 N ATOM 952 CA GLU A 62 6.587 -11.497 4.402 1.00 0.92 C ATOM 953 C GLU A 62 5.942 -12.843 4.052 1.00 1.03 C ATOM 954 O GLU A 62 5.705 -13.688 4.912 1.00 1.80 O ATOM 955 CB GLU A 62 7.831 -11.657 5.301 1.00 0.97 C ATOM 956 CG GLU A 62 9.006 -12.248 4.500 1.00 1.15 C ATOM 957 CD GLU A 62 10.376 -12.034 5.167 1.00 1.95 C ATOM 958 OE1 GLU A 62 11.021 -10.995 4.875 1.00 3.15 O ATOM 959 OE2 GLU A 62 10.794 -12.927 5.935 1.00 2.54 O ATOM 0 H GLU A 62 5.874 -10.253 5.925 1.00 0.81 H new ATOM 0 HA GLU A 62 6.938 -11.046 3.474 1.00 0.92 H new ATOM 0 HB2 GLU A 62 8.115 -10.689 5.713 1.00 0.97 H new ATOM 0 HB3 GLU A 62 7.596 -12.306 6.144 1.00 0.97 H new ATOM 0 HG2 GLU A 62 8.841 -13.317 4.364 1.00 1.15 H new ATOM 0 HG3 GLU A 62 9.020 -11.798 3.507 1.00 1.15 H new