USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, 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 -164:sc= -1.14! USER MOD Set 1.2: A 20 CYS SG : rot -42:sc= -3.56! USER MOD Set 1.3: A 40 HIS : no HD1:sc= -0.136 K(o=-5.6,f=-9.6) USER MOD Set 1.4: A 43 CYS SG : rot 138:sc= -0.731 USER MOD Set 2.1: A 35 CYS SG : rot -165:sc= -7.98! USER MOD Set 2.2: A 37 HIS : no HD1:sc= -0.349 K(o=-20,f=-22) USER MOD Set 2.3: A 54 CYS SG : rot -126:sc= -2.87! USER MOD Set 2.4: A 57 CYS SG : rot -161:sc= -9.03! USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -34:sc= 0.117 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= 0.2 X(o=0.2,f=-0.0019) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 50 THR OG1 : rot 90:sc= 0.77 USER MOD Single : A 51 ASN : amide:sc= -0.649 X(o=-0.65,f=-0.27) USER MOD Single : A 52 LYS NZ :NH3+ -157:sc= 0.979 (180deg=0.607) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 200 N GLU A 15 -9.688 5.583 -2.597 1.00 1.22 N ATOM 201 CA GLU A 15 -8.602 4.627 -2.635 1.00 1.12 C ATOM 202 C GLU A 15 -7.280 5.402 -2.641 1.00 0.93 C ATOM 203 O GLU A 15 -6.809 5.863 -3.671 1.00 0.84 O ATOM 204 CB GLU A 15 -8.789 3.658 -3.813 1.00 1.14 C ATOM 205 CG GLU A 15 -10.184 3.008 -3.697 1.00 2.38 C ATOM 206 CD GLU A 15 -10.347 1.683 -4.449 1.00 3.12 C ATOM 207 OE1 GLU A 15 -9.359 0.920 -4.505 1.00 3.32 O ATOM 208 OE2 GLU A 15 -11.489 1.402 -4.874 1.00 4.09 O ATOM 0 HA GLU A 15 -8.591 3.990 -1.750 1.00 1.12 H new ATOM 0 HB2 GLU A 15 -8.697 4.191 -4.760 1.00 1.14 H new ATOM 0 HB3 GLU A 15 -8.013 2.893 -3.801 1.00 1.14 H new ATOM 0 HG2 GLU A 15 -10.403 2.839 -2.643 1.00 2.38 H new ATOM 0 HG3 GLU A 15 -10.928 3.713 -4.068 1.00 2.38 H new ATOM 215 N LYS A 16 -6.671 5.579 -1.466 1.00 0.97 N ATOM 216 CA LYS A 16 -5.410 6.311 -1.317 1.00 0.89 C ATOM 217 C LYS A 16 -4.319 5.419 -0.731 1.00 0.84 C ATOM 218 O LYS A 16 -4.519 4.736 0.271 1.00 0.99 O ATOM 219 CB LYS A 16 -5.579 7.598 -0.486 1.00 1.02 C ATOM 220 CG LYS A 16 -6.591 7.407 0.638 1.00 1.61 C ATOM 221 CD LYS A 16 -6.577 8.512 1.692 1.00 1.63 C ATOM 222 CE LYS A 16 -7.098 9.817 1.083 1.00 1.93 C ATOM 223 NZ LYS A 16 -7.479 10.791 2.128 1.00 2.52 N ATOM 0 H LYS A 16 -7.040 5.217 -0.587 1.00 0.97 H new ATOM 0 HA LYS A 16 -5.099 6.614 -2.317 1.00 0.89 H new ATOM 0 HB2 LYS A 16 -4.617 7.890 -0.065 1.00 1.02 H new ATOM 0 HB3 LYS A 16 -5.903 8.412 -1.135 1.00 1.02 H new ATOM 0 HG2 LYS A 16 -7.590 7.347 0.205 1.00 1.61 H new ATOM 0 HG3 LYS A 16 -6.397 6.452 1.127 1.00 1.61 H new ATOM 0 HD2 LYS A 16 -7.196 8.224 2.542 1.00 1.63 H new ATOM 0 HD3 LYS A 16 -5.564 8.655 2.069 1.00 1.63 H new ATOM 0 HE2 LYS A 16 -6.331 10.252 0.442 1.00 1.93 H new ATOM 0 HE3 LYS A 16 -7.960 9.605 0.450 1.00 1.93 H new ATOM 0 HZ1 LYS A 16 -7.827 11.663 1.680 1.00 2.52 H new ATOM 0 HZ2 LYS A 16 -8.228 10.385 2.724 1.00 2.52 H new ATOM 0 HZ3 LYS A 16 -6.650 11.011 2.716 1.00 2.52 H new ATOM 237 N CYS A 17 -3.141 5.484 -1.350 1.00 0.69 N ATOM 238 CA CYS A 17 -1.883 4.936 -0.875 1.00 0.66 C ATOM 239 C CYS A 17 -1.581 5.562 0.484 1.00 0.66 C ATOM 240 O CYS A 17 -1.467 6.782 0.594 1.00 0.79 O ATOM 241 CB CYS A 17 -0.826 5.396 -1.884 1.00 0.63 C ATOM 242 SG CYS A 17 0.868 4.853 -1.506 1.00 0.72 S ATOM 0 H CYS A 17 -3.039 5.950 -2.251 1.00 0.69 H new ATOM 0 HA CYS A 17 -1.904 3.850 -0.780 1.00 0.66 H new ATOM 0 HB2 CYS A 17 -1.100 5.026 -2.872 1.00 0.63 H new ATOM 0 HB3 CYS A 17 -0.842 6.485 -1.936 1.00 0.63 H new ATOM 0 HG CYS A 17 1.713 5.550 -2.205 1.00 0.72 H new ATOM 247 N THR A 18 -1.406 4.741 1.519 1.00 0.59 N ATOM 248 CA THR A 18 -1.110 5.261 2.844 1.00 0.64 C ATOM 249 C THR A 18 0.373 5.591 3.020 1.00 0.62 C ATOM 250 O THR A 18 0.722 6.246 3.995 1.00 0.75 O ATOM 251 CB THR A 18 -1.607 4.289 3.917 1.00 0.67 C ATOM 252 OG1 THR A 18 -1.694 4.939 5.167 1.00 0.82 O ATOM 253 CG2 THR A 18 -0.689 3.079 4.032 1.00 0.65 C ATOM 0 H THR A 18 -1.464 3.724 1.463 1.00 0.59 H new ATOM 0 HA THR A 18 -1.645 6.203 2.960 1.00 0.64 H new ATOM 0 HB THR A 18 -2.597 3.945 3.619 1.00 0.67 H new ATOM 0 HG1 THR A 18 -0.982 5.608 5.238 1.00 0.82 H new ATOM 0 HG21 THR A 18 -1.068 2.407 4.802 1.00 0.65 H new ATOM 0 HG22 THR A 18 -0.656 2.555 3.077 1.00 0.65 H new ATOM 0 HG23 THR A 18 0.315 3.408 4.300 1.00 0.65 H new ATOM 261 N ILE A 19 1.251 5.105 2.136 1.00 0.54 N ATOM 262 CA ILE A 19 2.687 5.302 2.244 1.00 0.57 C ATOM 263 C ILE A 19 3.036 6.694 1.728 1.00 0.65 C ATOM 264 O ILE A 19 3.672 7.470 2.433 1.00 0.77 O ATOM 265 CB ILE A 19 3.385 4.175 1.472 1.00 0.48 C ATOM 266 CG1 ILE A 19 3.314 2.881 2.296 1.00 0.50 C ATOM 267 CG2 ILE A 19 4.848 4.502 1.167 1.00 0.49 C ATOM 268 CD1 ILE A 19 3.336 1.664 1.378 1.00 0.48 C ATOM 0 H ILE A 19 0.974 4.559 1.320 1.00 0.54 H new ATOM 0 HA ILE A 19 3.030 5.254 3.277 1.00 0.57 H new ATOM 0 HB ILE A 19 2.869 4.055 0.519 1.00 0.48 H new ATOM 0 HG12 ILE A 19 4.154 2.837 2.989 1.00 0.50 H new ATOM 0 HG13 ILE A 19 2.405 2.875 2.897 1.00 0.50 H new ATOM 0 HG21 ILE A 19 5.299 3.674 0.620 1.00 0.49 H new ATOM 0 HG22 ILE A 19 4.900 5.408 0.563 1.00 0.49 H new ATOM 0 HG23 ILE A 19 5.388 4.657 2.101 1.00 0.49 H new ATOM 0 HD11 ILE A 19 3.285 0.755 1.977 1.00 0.48 H new ATOM 0 HD12 ILE A 19 2.481 1.702 0.703 1.00 0.48 H new ATOM 0 HD13 ILE A 19 4.258 1.664 0.796 1.00 0.48 H new ATOM 280 N CYS A 20 2.620 7.016 0.499 1.00 0.62 N ATOM 281 CA CYS A 20 2.841 8.337 -0.075 1.00 0.71 C ATOM 282 C CYS A 20 1.681 9.281 0.266 1.00 0.70 C ATOM 283 O CYS A 20 1.708 10.436 -0.149 1.00 0.74 O ATOM 284 CB CYS A 20 3.011 8.209 -1.595 1.00 0.86 C ATOM 285 SG CYS A 20 1.564 7.447 -2.379 1.00 1.46 S ATOM 0 H CYS A 20 2.125 6.371 -0.117 1.00 0.62 H new ATOM 0 HA CYS A 20 3.749 8.764 0.351 1.00 0.71 H new ATOM 0 HB2 CYS A 20 3.179 9.196 -2.025 1.00 0.86 H new ATOM 0 HB3 CYS A 20 3.897 7.612 -1.812 1.00 0.86 H new ATOM 0 HG CYS A 20 1.153 6.449 -1.655 1.00 1.46 H new ATOM 290 N LEU A 21 0.677 8.806 1.020 1.00 0.72 N ATOM 291 CA LEU A 21 -0.488 9.567 1.454 1.00 0.83 C ATOM 292 C LEU A 21 -1.094 10.359 0.300 1.00 0.90 C ATOM 293 O LEU A 21 -1.329 11.561 0.406 1.00 1.12 O ATOM 294 CB LEU A 21 -0.131 10.427 2.674 1.00 0.94 C ATOM 295 CG LEU A 21 0.231 9.558 3.887 1.00 0.93 C ATOM 296 CD1 LEU A 21 0.870 10.424 4.968 1.00 1.07 C ATOM 297 CD2 LEU A 21 -1.005 8.875 4.481 1.00 0.93 C ATOM 0 H LEU A 21 0.661 7.842 1.353 1.00 0.72 H new ATOM 0 HA LEU A 21 -1.271 8.879 1.774 1.00 0.83 H new ATOM 0 HB2 LEU A 21 0.708 11.079 2.429 1.00 0.94 H new ATOM 0 HB3 LEU A 21 -0.973 11.072 2.925 1.00 0.94 H new ATOM 0 HG LEU A 21 0.926 8.791 3.545 1.00 0.93 H new ATOM 0 HD11 LEU A 21 1.125 9.804 5.827 1.00 1.07 H new ATOM 0 HD12 LEU A 21 1.774 10.889 4.575 1.00 1.07 H new ATOM 0 HD13 LEU A 21 0.168 11.199 5.276 1.00 1.07 H new ATOM 0 HD21 LEU A 21 -0.709 8.269 5.337 1.00 0.93 H new ATOM 0 HD22 LEU A 21 -1.720 9.632 4.802 1.00 0.93 H new ATOM 0 HD23 LEU A 21 -1.466 8.237 3.727 1.00 0.93 H new ATOM 309 N SER A 22 -1.391 9.658 -0.794 1.00 0.85 N ATOM 310 CA SER A 22 -1.943 10.264 -1.992 1.00 0.94 C ATOM 311 C SER A 22 -3.016 9.340 -2.561 1.00 0.95 C ATOM 312 O SER A 22 -2.973 8.131 -2.337 1.00 0.96 O ATOM 313 CB SER A 22 -0.812 10.517 -2.991 1.00 0.94 C ATOM 314 OG SER A 22 -1.237 11.455 -3.956 1.00 1.53 O ATOM 0 H SER A 22 -1.253 8.650 -0.868 1.00 0.85 H new ATOM 0 HA SER A 22 -2.409 11.224 -1.768 1.00 0.94 H new ATOM 0 HB2 SER A 22 0.071 10.889 -2.471 1.00 0.94 H new ATOM 0 HB3 SER A 22 -0.526 9.584 -3.477 1.00 0.94 H new ATOM 0 HG SER A 22 -0.512 11.618 -4.595 1.00 1.53 H new ATOM 320 N ILE A 23 -4.000 9.904 -3.259 1.00 0.99 N ATOM 321 CA ILE A 23 -5.058 9.161 -3.917 1.00 1.05 C ATOM 322 C ILE A 23 -4.433 8.374 -5.076 1.00 1.01 C ATOM 323 O ILE A 23 -3.350 8.714 -5.556 1.00 0.98 O ATOM 324 CB ILE A 23 -6.106 10.185 -4.394 1.00 1.17 C ATOM 325 CG1 ILE A 23 -6.837 10.827 -3.197 1.00 1.31 C ATOM 326 CG2 ILE A 23 -7.123 9.608 -5.375 1.00 1.29 C ATOM 327 CD1 ILE A 23 -7.944 9.941 -2.614 1.00 1.80 C ATOM 0 H ILE A 23 -4.080 10.913 -3.382 1.00 0.99 H new ATOM 0 HA ILE A 23 -5.550 8.446 -3.258 1.00 1.05 H new ATOM 0 HB ILE A 23 -5.545 10.948 -4.934 1.00 1.17 H new ATOM 0 HG12 ILE A 23 -6.111 11.051 -2.415 1.00 1.31 H new ATOM 0 HG13 ILE A 23 -7.270 11.777 -3.512 1.00 1.31 H new ATOM 0 HG21 ILE A 23 -7.829 10.386 -5.667 1.00 1.29 H new ATOM 0 HG22 ILE A 23 -6.605 9.237 -6.260 1.00 1.29 H new ATOM 0 HG23 ILE A 23 -7.662 8.789 -4.900 1.00 1.29 H new ATOM 0 HD11 ILE A 23 -8.416 10.453 -1.776 1.00 1.80 H new ATOM 0 HD12 ILE A 23 -8.690 9.738 -3.382 1.00 1.80 H new ATOM 0 HD13 ILE A 23 -7.514 9.001 -2.269 1.00 1.80 H new ATOM 339 N LEU A 24 -5.112 7.312 -5.496 1.00 1.02 N ATOM 340 CA LEU A 24 -4.741 6.443 -6.590 1.00 1.02 C ATOM 341 C LEU A 24 -5.589 6.811 -7.814 1.00 1.13 C ATOM 342 O LEU A 24 -5.821 7.991 -8.063 1.00 1.13 O ATOM 343 CB LEU A 24 -4.988 5.014 -6.105 1.00 0.98 C ATOM 344 CG LEU A 24 -4.214 4.647 -4.838 1.00 0.89 C ATOM 345 CD1 LEU A 24 -4.734 3.327 -4.308 1.00 0.88 C ATOM 346 CD2 LEU A 24 -2.741 4.472 -5.159 1.00 0.81 C ATOM 0 H LEU A 24 -5.984 7.025 -5.052 1.00 1.02 H new ATOM 0 HA LEU A 24 -3.697 6.543 -6.887 1.00 1.02 H new ATOM 0 HB2 LEU A 24 -6.054 4.883 -5.918 1.00 0.98 H new ATOM 0 HB3 LEU A 24 -4.716 4.319 -6.899 1.00 0.98 H new ATOM 0 HG LEU A 24 -4.343 5.442 -4.104 1.00 0.89 H new ATOM 0 HD11 LEU A 24 -4.188 3.057 -3.404 1.00 0.88 H new ATOM 0 HD12 LEU A 24 -5.795 3.421 -4.076 1.00 0.88 H new ATOM 0 HD13 LEU A 24 -4.594 2.552 -5.061 1.00 0.88 H new ATOM 0 HD21 LEU A 24 -2.199 4.211 -4.250 1.00 0.81 H new ATOM 0 HD22 LEU A 24 -2.621 3.676 -5.894 1.00 0.81 H new ATOM 0 HD23 LEU A 24 -2.344 5.403 -5.564 1.00 0.81 H new ATOM 358 N GLU A 25 -6.011 5.831 -8.613 1.00 1.31 N ATOM 359 CA GLU A 25 -6.844 6.051 -9.788 1.00 1.32 C ATOM 360 C GLU A 25 -7.549 4.738 -10.144 1.00 1.58 C ATOM 361 O GLU A 25 -7.735 3.894 -9.272 1.00 2.36 O ATOM 362 CB GLU A 25 -5.962 6.608 -10.920 1.00 1.10 C ATOM 363 CG GLU A 25 -4.762 5.727 -11.286 1.00 1.27 C ATOM 364 CD GLU A 25 -3.535 6.565 -11.662 1.00 2.11 C ATOM 365 OE1 GLU A 25 -2.577 6.587 -10.853 1.00 3.80 O ATOM 366 OE2 GLU A 25 -3.556 7.174 -12.756 1.00 1.74 O ATOM 0 H GLU A 25 -5.779 4.850 -8.457 1.00 1.31 H new ATOM 0 HA GLU A 25 -7.625 6.788 -9.604 1.00 1.32 H new ATOM 0 HB2 GLU A 25 -6.578 6.747 -11.808 1.00 1.10 H new ATOM 0 HB3 GLU A 25 -5.597 7.593 -10.628 1.00 1.10 H new ATOM 0 HG2 GLU A 25 -4.516 5.080 -10.444 1.00 1.27 H new ATOM 0 HG3 GLU A 25 -5.028 5.078 -12.120 1.00 1.27 H new ATOM 373 N GLU A 26 -7.956 4.541 -11.400 1.00 1.23 N ATOM 374 CA GLU A 26 -8.385 3.224 -11.865 1.00 1.23 C ATOM 375 C GLU A 26 -7.572 2.831 -13.102 1.00 1.45 C ATOM 376 O GLU A 26 -7.971 3.097 -14.233 1.00 1.72 O ATOM 377 CB GLU A 26 -9.903 3.211 -12.118 1.00 1.40 C ATOM 378 CG GLU A 26 -10.387 1.867 -12.699 1.00 1.39 C ATOM 379 CD GLU A 26 -11.444 1.168 -11.839 1.00 2.07 C ATOM 380 OE1 GLU A 26 -12.621 1.590 -11.908 1.00 2.96 O ATOM 381 OE2 GLU A 26 -11.074 0.174 -11.172 1.00 2.85 O ATOM 0 H GLU A 26 -7.997 5.274 -12.109 1.00 1.23 H new ATOM 0 HA GLU A 26 -8.195 2.475 -11.096 1.00 1.23 H new ATOM 0 HB2 GLU A 26 -10.427 3.410 -11.183 1.00 1.40 H new ATOM 0 HB3 GLU A 26 -10.162 4.016 -12.806 1.00 1.40 H new ATOM 0 HG2 GLU A 26 -10.797 2.038 -13.694 1.00 1.39 H new ATOM 0 HG3 GLU A 26 -9.531 1.203 -12.817 1.00 1.39 H new ATOM 388 N GLY A 27 -6.439 2.150 -12.899 1.00 1.73 N ATOM 389 CA GLY A 27 -5.674 1.554 -13.994 1.00 2.01 C ATOM 390 C GLY A 27 -4.174 1.777 -13.838 1.00 1.80 C ATOM 391 O GLY A 27 -3.505 2.218 -14.771 1.00 2.53 O ATOM 0 H GLY A 27 -6.031 1.998 -11.977 1.00 1.73 H new ATOM 0 HA2 GLY A 27 -5.878 0.484 -14.037 1.00 2.01 H new ATOM 0 HA3 GLY A 27 -6.006 1.980 -14.941 1.00 2.01 H new ATOM 395 N GLU A 28 -3.640 1.454 -12.666 1.00 1.07 N ATOM 396 CA GLU A 28 -2.317 1.840 -12.212 1.00 0.90 C ATOM 397 C GLU A 28 -1.547 0.665 -11.594 1.00 0.78 C ATOM 398 O GLU A 28 -2.008 -0.476 -11.605 1.00 1.03 O ATOM 399 CB GLU A 28 -2.462 3.027 -11.260 1.00 0.92 C ATOM 400 CG GLU A 28 -2.908 2.633 -9.852 1.00 2.17 C ATOM 401 CD GLU A 28 -4.412 2.431 -9.627 1.00 4.12 C ATOM 402 OE1 GLU A 28 -5.042 1.609 -10.328 1.00 5.34 O ATOM 403 OE2 GLU A 28 -4.914 3.073 -8.689 1.00 5.13 O ATOM 0 H GLU A 28 -4.142 0.891 -11.979 1.00 1.07 H new ATOM 0 HA GLU A 28 -1.712 2.146 -13.066 1.00 0.90 H new ATOM 0 HB2 GLU A 28 -1.508 3.550 -11.197 1.00 0.92 H new ATOM 0 HB3 GLU A 28 -3.183 3.730 -11.677 1.00 0.92 H new ATOM 0 HG2 GLU A 28 -2.398 1.708 -9.582 1.00 2.17 H new ATOM 0 HG3 GLU A 28 -2.562 3.401 -9.160 1.00 2.17 H new ATOM 410 N ASP A 29 -0.368 0.941 -11.025 1.00 0.75 N ATOM 411 CA ASP A 29 0.395 -0.034 -10.270 1.00 0.77 C ATOM 412 C ASP A 29 -0.001 0.013 -8.795 1.00 0.79 C ATOM 413 O ASP A 29 0.310 0.947 -8.060 1.00 0.94 O ATOM 414 CB ASP A 29 1.890 0.229 -10.458 1.00 0.90 C ATOM 415 CG ASP A 29 2.382 1.525 -9.793 1.00 3.12 C ATOM 416 OD1 ASP A 29 1.969 2.591 -10.300 1.00 3.94 O ATOM 417 OD2 ASP A 29 3.150 1.436 -8.799 1.00 4.59 O ATOM 0 H ASP A 29 0.078 1.856 -11.081 1.00 0.75 H new ATOM 0 HA ASP A 29 0.175 -1.036 -10.638 1.00 0.77 H new ATOM 0 HB2 ASP A 29 2.451 -0.612 -10.051 1.00 0.90 H new ATOM 0 HB3 ASP A 29 2.110 0.273 -11.525 1.00 0.90 H new ATOM 422 N VAL A 30 -0.667 -1.031 -8.319 1.00 0.72 N ATOM 423 CA VAL A 30 -1.021 -1.162 -6.915 1.00 0.72 C ATOM 424 C VAL A 30 -0.666 -2.583 -6.497 1.00 0.66 C ATOM 425 O VAL A 30 -0.128 -3.361 -7.293 1.00 0.74 O ATOM 426 CB VAL A 30 -2.483 -0.728 -6.645 1.00 0.77 C ATOM 427 CG1 VAL A 30 -2.638 0.792 -6.724 1.00 0.93 C ATOM 428 CG2 VAL A 30 -3.466 -1.418 -7.596 1.00 0.84 C ATOM 0 H VAL A 30 -0.977 -1.811 -8.898 1.00 0.72 H new ATOM 0 HA VAL A 30 -0.452 -0.477 -6.286 1.00 0.72 H new ATOM 0 HB VAL A 30 -2.724 -1.043 -5.630 1.00 0.77 H new ATOM 0 HG11 VAL A 30 -3.676 1.062 -6.530 1.00 0.93 H new ATOM 0 HG12 VAL A 30 -1.995 1.262 -5.980 1.00 0.93 H new ATOM 0 HG13 VAL A 30 -2.354 1.136 -7.719 1.00 0.93 H new ATOM 0 HG21 VAL A 30 -4.480 -1.087 -7.374 1.00 0.84 H new ATOM 0 HG22 VAL A 30 -3.218 -1.161 -8.626 1.00 0.84 H new ATOM 0 HG23 VAL A 30 -3.400 -2.498 -7.466 1.00 0.84 H new ATOM 438 N ARG A 31 -0.879 -2.904 -5.228 1.00 0.72 N ATOM 439 CA ARG A 31 -0.486 -4.151 -4.610 1.00 0.61 C ATOM 440 C ARG A 31 -1.392 -4.360 -3.405 1.00 0.57 C ATOM 441 O ARG A 31 -2.163 -3.475 -3.031 1.00 0.70 O ATOM 442 CB ARG A 31 0.987 -4.074 -4.176 1.00 0.74 C ATOM 443 CG ARG A 31 1.942 -4.803 -5.133 1.00 0.85 C ATOM 444 CD ARG A 31 2.212 -6.244 -4.679 1.00 1.11 C ATOM 445 NE ARG A 31 3.318 -6.305 -3.708 1.00 2.04 N ATOM 446 CZ ARG A 31 3.607 -7.337 -2.903 1.00 2.78 C ATOM 447 NH1 ARG A 31 4.739 -7.331 -2.197 1.00 4.08 N ATOM 448 NH2 ARG A 31 2.776 -8.375 -2.807 1.00 2.87 N ATOM 0 H ARG A 31 -1.350 -2.273 -4.580 1.00 0.72 H new ATOM 0 HA ARG A 31 -0.584 -4.985 -5.305 1.00 0.61 H new ATOM 0 HB2 ARG A 31 1.283 -3.027 -4.106 1.00 0.74 H new ATOM 0 HB3 ARG A 31 1.087 -4.502 -3.178 1.00 0.74 H new ATOM 0 HG2 ARG A 31 1.515 -4.812 -6.136 1.00 0.85 H new ATOM 0 HG3 ARG A 31 2.884 -4.258 -5.192 1.00 0.85 H new ATOM 0 HD2 ARG A 31 1.310 -6.661 -4.231 1.00 1.11 H new ATOM 0 HD3 ARG A 31 2.452 -6.861 -5.545 1.00 1.11 H new ATOM 0 HE ARG A 31 3.921 -5.485 -3.642 1.00 2.04 H new ATOM 0 HH11 ARG A 31 5.382 -6.542 -2.271 1.00 4.08 H new ATOM 0 HH12 ARG A 31 4.962 -8.115 -1.584 1.00 4.08 H new ATOM 0 HH21 ARG A 31 1.912 -8.388 -3.349 1.00 2.87 H new ATOM 0 HH22 ARG A 31 3.004 -9.156 -2.192 1.00 2.87 H new ATOM 462 N ARG A 32 -1.289 -5.531 -2.781 1.00 0.66 N ATOM 463 CA ARG A 32 -2.189 -5.940 -1.723 1.00 0.65 C ATOM 464 C ARG A 32 -1.359 -6.661 -0.670 1.00 0.62 C ATOM 465 O ARG A 32 -0.375 -7.314 -1.016 1.00 0.87 O ATOM 466 CB ARG A 32 -3.265 -6.846 -2.344 1.00 0.76 C ATOM 467 CG ARG A 32 -4.654 -6.684 -1.723 1.00 1.25 C ATOM 468 CD ARG A 32 -4.745 -7.183 -0.276 1.00 0.75 C ATOM 469 NE ARG A 32 -6.012 -7.895 -0.043 1.00 1.58 N ATOM 470 CZ ARG A 32 -6.270 -9.159 -0.410 1.00 2.59 C ATOM 471 NH1 ARG A 32 -7.480 -9.681 -0.205 1.00 3.23 N ATOM 472 NH2 ARG A 32 -5.325 -9.896 -0.995 1.00 3.62 N ATOM 0 H ARG A 32 -0.572 -6.222 -3.002 1.00 0.66 H new ATOM 0 HA ARG A 32 -2.692 -5.099 -1.246 1.00 0.65 H new ATOM 0 HB2 ARG A 32 -3.330 -6.636 -3.412 1.00 0.76 H new ATOM 0 HB3 ARG A 32 -2.952 -7.885 -2.242 1.00 0.76 H new ATOM 0 HG2 ARG A 32 -4.935 -5.631 -1.753 1.00 1.25 H new ATOM 0 HG3 ARG A 32 -5.379 -7.225 -2.331 1.00 1.25 H new ATOM 0 HD2 ARG A 32 -3.906 -7.846 -0.063 1.00 0.75 H new ATOM 0 HD3 ARG A 32 -4.666 -6.339 0.409 1.00 0.75 H new ATOM 0 HE ARG A 32 -6.754 -7.386 0.437 1.00 1.58 H new ATOM 0 HH11 ARG A 32 -8.211 -9.119 0.231 1.00 3.23 H new ATOM 0 HH12 ARG A 32 -7.675 -10.642 -0.485 1.00 3.23 H new ATOM 0 HH21 ARG A 32 -4.401 -9.499 -1.165 1.00 3.62 H new ATOM 0 HH22 ARG A 32 -5.526 -10.857 -1.272 1.00 3.62 H new ATOM 486 N LEU A 33 -1.760 -6.545 0.593 1.00 0.55 N ATOM 487 CA LEU A 33 -1.115 -7.146 1.753 1.00 0.53 C ATOM 488 C LEU A 33 -2.200 -7.816 2.598 1.00 0.53 C ATOM 489 O LEU A 33 -3.375 -7.470 2.456 1.00 0.56 O ATOM 490 CB LEU A 33 -0.327 -6.094 2.568 1.00 0.57 C ATOM 491 CG LEU A 33 -0.765 -4.639 2.363 1.00 0.59 C ATOM 492 CD1 LEU A 33 -0.482 -3.825 3.624 1.00 0.72 C ATOM 493 CD2 LEU A 33 0.009 -3.985 1.219 1.00 0.83 C ATOM 0 H LEU A 33 -2.585 -6.002 0.846 1.00 0.55 H new ATOM 0 HA LEU A 33 -0.386 -7.889 1.431 1.00 0.53 H new ATOM 0 HB2 LEU A 33 -0.418 -6.337 3.627 1.00 0.57 H new ATOM 0 HB3 LEU A 33 0.729 -6.177 2.311 1.00 0.57 H new ATOM 0 HG LEU A 33 -1.830 -4.652 2.133 1.00 0.59 H new ATOM 0 HD11 LEU A 33 -0.796 -2.793 3.469 1.00 0.72 H new ATOM 0 HD12 LEU A 33 -1.033 -4.250 4.463 1.00 0.72 H new ATOM 0 HD13 LEU A 33 0.586 -3.850 3.841 1.00 0.72 H new ATOM 0 HD21 LEU A 33 -0.323 -2.954 1.097 1.00 0.83 H new ATOM 0 HD22 LEU A 33 1.075 -3.998 1.447 1.00 0.83 H new ATOM 0 HD23 LEU A 33 -0.172 -4.536 0.296 1.00 0.83 H new ATOM 505 N PRO A 34 -1.828 -8.755 3.480 1.00 0.54 N ATOM 506 CA PRO A 34 -2.777 -9.530 4.271 1.00 0.64 C ATOM 507 C PRO A 34 -3.566 -8.648 5.237 1.00 0.71 C ATOM 508 O PRO A 34 -4.699 -8.970 5.575 1.00 0.87 O ATOM 509 CB PRO A 34 -1.957 -10.598 4.993 1.00 0.69 C ATOM 510 CG PRO A 34 -0.544 -10.024 5.032 1.00 0.59 C ATOM 511 CD PRO A 34 -0.457 -9.117 3.807 1.00 0.51 C ATOM 0 HA PRO A 34 -3.534 -9.992 3.637 1.00 0.64 H new ATOM 0 HB2 PRO A 34 -2.340 -10.782 5.997 1.00 0.69 H new ATOM 0 HB3 PRO A 34 -1.986 -11.549 4.461 1.00 0.69 H new ATOM 0 HG2 PRO A 34 -0.370 -9.465 5.951 1.00 0.59 H new ATOM 0 HG3 PRO A 34 0.205 -10.815 4.993 1.00 0.59 H new ATOM 0 HD2 PRO A 34 0.141 -8.231 4.019 1.00 0.51 H new ATOM 0 HD3 PRO A 34 0.020 -9.632 2.973 1.00 0.51 H new ATOM 519 N CYS A 35 -3.020 -7.484 5.598 1.00 0.64 N ATOM 520 CA CYS A 35 -3.706 -6.421 6.324 1.00 0.73 C ATOM 521 C CYS A 35 -4.754 -5.714 5.424 1.00 0.76 C ATOM 522 O CYS A 35 -5.099 -4.562 5.664 1.00 1.14 O ATOM 523 CB CYS A 35 -2.580 -5.491 6.817 1.00 0.85 C ATOM 524 SG CYS A 35 -3.136 -3.970 7.630 1.00 1.48 S ATOM 0 H CYS A 35 -2.051 -7.251 5.383 1.00 0.64 H new ATOM 0 HA CYS A 35 -4.291 -6.788 7.167 1.00 0.73 H new ATOM 0 HB2 CYS A 35 -1.950 -6.046 7.512 1.00 0.85 H new ATOM 0 HB3 CYS A 35 -1.955 -5.221 5.966 1.00 0.85 H new ATOM 0 HG CYS A 35 -2.142 -3.137 7.718 1.00 1.48 H new ATOM 529 N MET A 36 -5.316 -6.384 4.406 1.00 0.68 N ATOM 530 CA MET A 36 -6.445 -5.914 3.601 1.00 0.79 C ATOM 531 C MET A 36 -6.313 -4.434 3.237 1.00 0.79 C ATOM 532 O MET A 36 -7.259 -3.656 3.323 1.00 1.19 O ATOM 533 CB MET A 36 -7.777 -6.272 4.283 1.00 0.99 C ATOM 534 CG MET A 36 -7.895 -5.770 5.726 1.00 2.37 C ATOM 535 SD MET A 36 -9.463 -6.186 6.530 1.00 3.53 S ATOM 536 CE MET A 36 -8.968 -5.913 8.252 1.00 5.16 C ATOM 0 H MET A 36 -4.981 -7.302 4.113 1.00 0.68 H new ATOM 0 HA MET A 36 -6.435 -6.438 2.645 1.00 0.79 H new ATOM 0 HB2 MET A 36 -8.596 -5.856 3.697 1.00 0.99 H new ATOM 0 HB3 MET A 36 -7.897 -7.355 4.275 1.00 0.99 H new ATOM 0 HG2 MET A 36 -7.077 -6.188 6.312 1.00 2.37 H new ATOM 0 HG3 MET A 36 -7.772 -4.687 5.733 1.00 2.37 H new ATOM 0 HE1 MET A 36 -9.812 -6.121 8.910 1.00 5.16 H new ATOM 0 HE2 MET A 36 -8.140 -6.577 8.502 1.00 5.16 H new ATOM 0 HE3 MET A 36 -8.654 -4.877 8.380 1.00 5.16 H new ATOM 546 N HIS A 37 -5.115 -4.060 2.792 1.00 0.64 N ATOM 547 CA HIS A 37 -4.725 -2.681 2.579 1.00 0.65 C ATOM 548 C HIS A 37 -4.261 -2.608 1.129 1.00 0.64 C ATOM 549 O HIS A 37 -3.428 -3.414 0.711 1.00 0.88 O ATOM 550 CB HIS A 37 -3.598 -2.315 3.568 1.00 0.70 C ATOM 551 CG HIS A 37 -3.825 -1.120 4.461 1.00 0.80 C ATOM 552 ND1 HIS A 37 -3.243 -0.945 5.722 1.00 1.15 N ATOM 553 CD2 HIS A 37 -4.507 0.018 4.126 1.00 1.07 C ATOM 554 CE1 HIS A 37 -3.600 0.284 6.122 1.00 1.66 C ATOM 555 NE2 HIS A 37 -4.357 0.888 5.185 1.00 1.60 N ATOM 0 H HIS A 37 -4.377 -4.727 2.567 1.00 0.64 H new ATOM 0 HA HIS A 37 -5.536 -1.974 2.752 1.00 0.65 H new ATOM 0 HB2 HIS A 37 -3.412 -3.181 4.203 1.00 0.70 H new ATOM 0 HB3 HIS A 37 -2.688 -2.140 2.994 1.00 0.70 H new ATOM 0 HD2 HIS A 37 -5.054 0.199 3.213 1.00 1.07 H new ATOM 0 HE1 HIS A 37 -3.319 0.729 7.065 1.00 1.66 H new ATOM 0 HE2 HIS A 37 -4.751 1.827 5.248 1.00 1.60 H new ATOM 563 N LEU A 38 -4.823 -1.687 0.346 1.00 0.79 N ATOM 564 CA LEU A 38 -4.434 -1.499 -1.041 1.00 0.81 C ATOM 565 C LEU A 38 -3.358 -0.419 -1.058 1.00 0.77 C ATOM 566 O LEU A 38 -3.617 0.705 -0.635 1.00 0.86 O ATOM 567 CB LEU A 38 -5.682 -1.106 -1.842 1.00 1.03 C ATOM 568 CG LEU A 38 -5.465 -1.122 -3.361 1.00 0.84 C ATOM 569 CD1 LEU A 38 -6.830 -1.073 -4.042 1.00 1.59 C ATOM 570 CD2 LEU A 38 -4.667 0.089 -3.826 1.00 1.97 C ATOM 0 H LEU A 38 -5.559 -1.054 0.660 1.00 0.79 H new ATOM 0 HA LEU A 38 -4.028 -2.402 -1.497 1.00 0.81 H new ATOM 0 HB2 LEU A 38 -6.494 -1.788 -1.592 1.00 1.03 H new ATOM 0 HB3 LEU A 38 -5.999 -0.108 -1.539 1.00 1.03 H new ATOM 0 HG LEU A 38 -4.913 -2.026 -3.618 1.00 0.84 H new ATOM 0 HD11 LEU A 38 -6.697 -1.084 -5.124 1.00 1.59 H new ATOM 0 HD12 LEU A 38 -7.419 -1.939 -3.740 1.00 1.59 H new ATOM 0 HD13 LEU A 38 -7.350 -0.161 -3.749 1.00 1.59 H new ATOM 0 HD21 LEU A 38 -4.533 0.043 -4.907 1.00 1.97 H new ATOM 0 HD22 LEU A 38 -5.204 1.001 -3.565 1.00 1.97 H new ATOM 0 HD23 LEU A 38 -3.692 0.091 -3.339 1.00 1.97 H new ATOM 582 N PHE A 39 -2.144 -0.759 -1.497 1.00 0.72 N ATOM 583 CA PHE A 39 -1.001 0.153 -1.540 1.00 0.70 C ATOM 584 C PHE A 39 -0.581 0.324 -3.009 1.00 0.75 C ATOM 585 O PHE A 39 -0.967 -0.484 -3.845 1.00 0.99 O ATOM 586 CB PHE A 39 0.156 -0.421 -0.693 1.00 0.69 C ATOM 587 CG PHE A 39 0.058 -0.355 0.830 1.00 0.79 C ATOM 588 CD1 PHE A 39 1.179 -0.740 1.588 1.00 2.39 C ATOM 589 CD2 PHE A 39 -1.088 0.091 1.515 1.00 1.67 C ATOM 590 CE1 PHE A 39 1.176 -0.667 2.992 1.00 2.68 C ATOM 591 CE2 PHE A 39 -1.103 0.149 2.918 1.00 1.55 C ATOM 592 CZ PHE A 39 0.031 -0.214 3.662 1.00 1.30 C ATOM 0 H PHE A 39 -1.925 -1.695 -1.839 1.00 0.72 H new ATOM 0 HA PHE A 39 -1.266 1.125 -1.125 1.00 0.70 H new ATOM 0 HB2 PHE A 39 0.280 -1.468 -0.970 1.00 0.69 H new ATOM 0 HB3 PHE A 39 1.069 0.097 -0.987 1.00 0.69 H new ATOM 0 HD1 PHE A 39 2.062 -1.100 1.080 1.00 2.39 H new ATOM 0 HD2 PHE A 39 -1.963 0.391 0.957 1.00 1.67 H new ATOM 0 HE1 PHE A 39 2.052 -0.959 3.552 1.00 2.68 H new ATOM 0 HE2 PHE A 39 -1.996 0.476 3.430 1.00 1.55 H new ATOM 0 HZ PHE A 39 0.021 -0.145 4.740 1.00 1.30 H new ATOM 602 N HIS A 40 0.214 1.344 -3.356 1.00 0.71 N ATOM 603 CA HIS A 40 0.839 1.386 -4.688 1.00 0.73 C ATOM 604 C HIS A 40 1.848 0.248 -4.808 1.00 0.70 C ATOM 605 O HIS A 40 2.317 -0.266 -3.792 1.00 0.82 O ATOM 606 CB HIS A 40 1.622 2.679 -4.906 1.00 0.74 C ATOM 607 CG HIS A 40 0.881 3.858 -5.460 1.00 0.73 C ATOM 608 ND1 HIS A 40 0.983 5.127 -4.912 1.00 0.69 N ATOM 609 CD2 HIS A 40 0.210 3.928 -6.646 1.00 0.84 C ATOM 610 CE1 HIS A 40 0.345 5.949 -5.758 1.00 0.80 C ATOM 611 NE2 HIS A 40 -0.135 5.251 -6.812 1.00 0.86 N ATOM 0 H HIS A 40 0.437 2.134 -2.751 1.00 0.71 H new ATOM 0 HA HIS A 40 0.036 1.309 -5.421 1.00 0.73 H new ATOM 0 HB2 HIS A 40 2.055 2.974 -3.950 1.00 0.74 H new ATOM 0 HB3 HIS A 40 2.452 2.459 -5.577 1.00 0.74 H new ATOM 0 HD2 HIS A 40 -0.007 3.111 -7.319 1.00 0.84 H new ATOM 0 HE1 HIS A 40 0.231 7.014 -5.618 1.00 0.80 H new ATOM 0 HE2 HIS A 40 -0.662 5.638 -7.595 1.00 0.86 H new ATOM 619 N GLN A 41 2.258 -0.085 -6.034 1.00 0.67 N ATOM 620 CA GLN A 41 3.290 -1.085 -6.246 1.00 0.69 C ATOM 621 C GLN A 41 4.646 -0.530 -5.824 1.00 0.73 C ATOM 622 O GLN A 41 5.275 -1.097 -4.936 1.00 1.31 O ATOM 623 CB GLN A 41 3.274 -1.549 -7.701 1.00 0.73 C ATOM 624 CG GLN A 41 4.045 -2.853 -7.921 1.00 0.89 C ATOM 625 CD GLN A 41 3.503 -3.622 -9.123 1.00 0.91 C ATOM 626 OE1 GLN A 41 4.225 -3.903 -10.070 1.00 1.48 O ATOM 627 NE2 GLN A 41 2.227 -3.995 -9.107 1.00 1.09 N ATOM 0 H GLN A 41 1.887 0.327 -6.890 1.00 0.67 H new ATOM 0 HA GLN A 41 3.093 -1.960 -5.627 1.00 0.69 H new ATOM 0 HB2 GLN A 41 2.241 -1.685 -8.022 1.00 0.73 H new ATOM 0 HB3 GLN A 41 3.703 -0.769 -8.330 1.00 0.73 H new ATOM 0 HG2 GLN A 41 5.101 -2.632 -8.074 1.00 0.89 H new ATOM 0 HG3 GLN A 41 3.976 -3.474 -7.028 1.00 0.89 H new ATOM 0 HE21 GLN A 41 1.635 -3.755 -8.312 1.00 1.09 H new ATOM 0 HE22 GLN A 41 1.840 -4.522 -9.890 1.00 1.09 H new ATOM 636 N VAL A 42 5.103 0.576 -6.421 1.00 0.58 N ATOM 637 CA VAL A 42 6.415 1.123 -6.067 1.00 0.54 C ATOM 638 C VAL A 42 6.483 1.429 -4.567 1.00 0.51 C ATOM 639 O VAL A 42 7.460 1.074 -3.908 1.00 0.47 O ATOM 640 CB VAL A 42 6.759 2.352 -6.925 1.00 0.52 C ATOM 641 CG1 VAL A 42 8.133 2.925 -6.546 1.00 0.73 C ATOM 642 CG2 VAL A 42 6.802 1.968 -8.408 1.00 0.67 C ATOM 0 H VAL A 42 4.597 1.099 -7.135 1.00 0.58 H new ATOM 0 HA VAL A 42 7.172 0.369 -6.283 1.00 0.54 H new ATOM 0 HB VAL A 42 5.987 3.100 -6.745 1.00 0.52 H new ATOM 0 HG11 VAL A 42 8.350 3.793 -7.169 1.00 0.73 H new ATOM 0 HG12 VAL A 42 8.126 3.223 -5.498 1.00 0.73 H new ATOM 0 HG13 VAL A 42 8.899 2.166 -6.702 1.00 0.73 H new ATOM 0 HG21 VAL A 42 7.047 2.847 -9.004 1.00 0.67 H new ATOM 0 HG22 VAL A 42 7.561 1.201 -8.563 1.00 0.67 H new ATOM 0 HG23 VAL A 42 5.829 1.582 -8.712 1.00 0.67 H new ATOM 652 N CYS A 43 5.450 2.073 -4.013 1.00 0.55 N ATOM 653 CA CYS A 43 5.457 2.432 -2.603 1.00 0.52 C ATOM 654 C CYS A 43 5.584 1.166 -1.750 1.00 0.51 C ATOM 655 O CYS A 43 6.402 1.134 -0.834 1.00 0.49 O ATOM 656 CB CYS A 43 4.176 3.190 -2.234 1.00 0.50 C ATOM 657 SG CYS A 43 3.967 4.660 -3.288 1.00 0.54 S ATOM 0 H CYS A 43 4.609 2.351 -4.519 1.00 0.55 H new ATOM 0 HA CYS A 43 6.309 3.084 -2.410 1.00 0.52 H new ATOM 0 HB2 CYS A 43 3.314 2.532 -2.345 1.00 0.50 H new ATOM 0 HB3 CYS A 43 4.215 3.490 -1.187 1.00 0.50 H new ATOM 0 HG CYS A 43 2.720 4.767 -3.641 1.00 0.54 H new ATOM 662 N VAL A 44 4.778 0.124 -2.003 1.00 0.53 N ATOM 663 CA VAL A 44 4.865 -1.064 -1.177 1.00 0.48 C ATOM 664 C VAL A 44 6.169 -1.817 -1.396 1.00 0.38 C ATOM 665 O VAL A 44 6.542 -2.624 -0.556 1.00 0.37 O ATOM 666 CB VAL A 44 3.656 -1.981 -1.345 1.00 0.61 C ATOM 667 CG1 VAL A 44 3.756 -2.892 -2.556 1.00 0.60 C ATOM 668 CG2 VAL A 44 3.526 -2.902 -0.138 1.00 0.73 C ATOM 0 H VAL A 44 4.084 0.088 -2.750 1.00 0.53 H new ATOM 0 HA VAL A 44 4.859 -0.718 -0.143 1.00 0.48 H new ATOM 0 HB VAL A 44 2.802 -1.314 -1.461 1.00 0.61 H new ATOM 0 HG11 VAL A 44 2.865 -3.517 -2.616 1.00 0.60 H new ATOM 0 HG12 VAL A 44 3.837 -2.288 -3.460 1.00 0.60 H new ATOM 0 HG13 VAL A 44 4.638 -3.526 -2.463 1.00 0.60 H new ATOM 0 HG21 VAL A 44 2.661 -3.552 -0.268 1.00 0.73 H new ATOM 0 HG22 VAL A 44 4.426 -3.510 -0.046 1.00 0.73 H new ATOM 0 HG23 VAL A 44 3.398 -2.304 0.764 1.00 0.73 H new ATOM 678 N ASP A 45 6.842 -1.616 -2.524 1.00 0.39 N ATOM 679 CA ASP A 45 8.112 -2.275 -2.775 1.00 0.45 C ATOM 680 C ASP A 45 9.104 -1.822 -1.708 1.00 0.42 C ATOM 681 O ASP A 45 9.585 -2.615 -0.898 1.00 0.48 O ATOM 682 CB ASP A 45 8.600 -1.962 -4.192 1.00 0.56 C ATOM 683 CG ASP A 45 9.724 -2.914 -4.568 1.00 1.04 C ATOM 684 OD1 ASP A 45 9.434 -4.130 -4.589 1.00 2.11 O ATOM 685 OD2 ASP A 45 10.841 -2.412 -4.819 1.00 2.09 O ATOM 0 H ASP A 45 6.527 -1.003 -3.276 1.00 0.39 H new ATOM 0 HA ASP A 45 8.005 -3.358 -2.714 1.00 0.45 H new ATOM 0 HB2 ASP A 45 7.777 -2.058 -4.900 1.00 0.56 H new ATOM 0 HB3 ASP A 45 8.950 -0.931 -4.247 1.00 0.56 H new ATOM 690 N GLN A 46 9.342 -0.511 -1.636 1.00 0.40 N ATOM 691 CA GLN A 46 10.223 0.033 -0.614 1.00 0.44 C ATOM 692 C GLN A 46 9.639 -0.112 0.787 1.00 0.41 C ATOM 693 O GLN A 46 10.392 -0.165 1.755 1.00 0.46 O ATOM 694 CB GLN A 46 10.578 1.492 -0.910 1.00 0.49 C ATOM 695 CG GLN A 46 11.426 1.596 -2.183 1.00 0.59 C ATOM 696 CD GLN A 46 11.956 3.011 -2.394 1.00 1.61 C ATOM 697 OE1 GLN A 46 12.469 3.639 -1.477 1.00 2.30 O ATOM 698 NE2 GLN A 46 11.860 3.541 -3.606 1.00 2.86 N ATOM 0 H GLN A 46 8.940 0.182 -2.267 1.00 0.40 H new ATOM 0 HA GLN A 46 11.141 -0.554 -0.642 1.00 0.44 H new ATOM 0 HB2 GLN A 46 9.666 2.077 -1.026 1.00 0.49 H new ATOM 0 HB3 GLN A 46 11.124 1.917 -0.068 1.00 0.49 H new ATOM 0 HG2 GLN A 46 12.262 0.900 -2.121 1.00 0.59 H new ATOM 0 HG3 GLN A 46 10.827 1.299 -3.044 1.00 0.59 H new ATOM 0 HE21 GLN A 46 11.431 3.009 -4.363 1.00 2.86 H new ATOM 0 HE22 GLN A 46 12.216 4.481 -3.781 1.00 2.86 H new ATOM 707 N ALA A 47 8.319 -0.200 0.927 1.00 0.37 N ATOM 708 CA ALA A 47 7.735 -0.495 2.221 1.00 0.38 C ATOM 709 C ALA A 47 8.249 -1.844 2.709 1.00 0.36 C ATOM 710 O ALA A 47 8.902 -1.913 3.738 1.00 0.43 O ATOM 711 CB ALA A 47 6.216 -0.487 2.119 1.00 0.42 C ATOM 0 H ALA A 47 7.647 -0.073 0.170 1.00 0.37 H new ATOM 0 HA ALA A 47 8.026 0.269 2.942 1.00 0.38 H new ATOM 0 HB1 ALA A 47 5.785 -0.709 3.095 1.00 0.42 H new ATOM 0 HB2 ALA A 47 5.879 0.495 1.789 1.00 0.42 H new ATOM 0 HB3 ALA A 47 5.896 -1.241 1.400 1.00 0.42 H new ATOM 717 N LEU A 48 7.979 -2.909 1.955 1.00 0.34 N ATOM 718 CA LEU A 48 8.289 -4.285 2.292 1.00 0.39 C ATOM 719 C LEU A 48 9.771 -4.440 2.616 1.00 0.44 C ATOM 720 O LEU A 48 10.114 -5.044 3.632 1.00 0.51 O ATOM 721 CB LEU A 48 7.812 -5.185 1.137 1.00 0.45 C ATOM 722 CG LEU A 48 7.790 -6.687 1.466 1.00 0.54 C ATOM 723 CD1 LEU A 48 6.763 -7.394 0.576 1.00 0.86 C ATOM 724 CD2 LEU A 48 9.143 -7.368 1.230 1.00 0.80 C ATOM 0 H LEU A 48 7.516 -2.824 1.050 1.00 0.34 H new ATOM 0 HA LEU A 48 7.763 -4.593 3.195 1.00 0.39 H new ATOM 0 HB2 LEU A 48 6.809 -4.876 0.843 1.00 0.45 H new ATOM 0 HB3 LEU A 48 8.461 -5.024 0.276 1.00 0.45 H new ATOM 0 HG LEU A 48 7.538 -6.766 2.523 1.00 0.54 H new ATOM 0 HD11 LEU A 48 6.749 -8.458 0.811 1.00 0.86 H new ATOM 0 HD12 LEU A 48 5.775 -6.970 0.754 1.00 0.86 H new ATOM 0 HD13 LEU A 48 7.033 -7.257 -0.471 1.00 0.86 H new ATOM 0 HD21 LEU A 48 9.066 -8.426 1.479 1.00 0.80 H new ATOM 0 HD22 LEU A 48 9.426 -7.261 0.183 1.00 0.80 H new ATOM 0 HD23 LEU A 48 9.900 -6.901 1.860 1.00 0.80 H new ATOM 736 N ILE A 49 10.664 -3.910 1.771 1.00 0.46 N ATOM 737 CA ILE A 49 12.091 -4.016 2.045 1.00 0.56 C ATOM 738 C ILE A 49 12.473 -3.261 3.322 1.00 0.58 C ATOM 739 O ILE A 49 13.374 -3.699 4.030 1.00 0.69 O ATOM 740 CB ILE A 49 12.947 -3.601 0.834 1.00 0.61 C ATOM 741 CG1 ILE A 49 12.968 -2.089 0.584 1.00 0.59 C ATOM 742 CG2 ILE A 49 12.520 -4.377 -0.420 1.00 0.62 C ATOM 743 CD1 ILE A 49 14.218 -1.429 1.170 1.00 0.70 C ATOM 0 H ILE A 49 10.425 -3.415 0.912 1.00 0.46 H new ATOM 0 HA ILE A 49 12.311 -5.069 2.223 1.00 0.56 H new ATOM 0 HB ILE A 49 13.976 -3.866 1.077 1.00 0.61 H new ATOM 0 HG12 ILE A 49 12.926 -1.898 -0.488 1.00 0.59 H new ATOM 0 HG13 ILE A 49 12.079 -1.636 1.023 1.00 0.59 H new ATOM 0 HG21 ILE A 49 13.136 -4.070 -1.265 1.00 0.62 H new ATOM 0 HG22 ILE A 49 12.647 -5.446 -0.247 1.00 0.62 H new ATOM 0 HG23 ILE A 49 11.473 -4.167 -0.639 1.00 0.62 H new ATOM 0 HD11 ILE A 49 14.192 -0.358 0.970 1.00 0.70 H new ATOM 0 HD12 ILE A 49 14.247 -1.596 2.247 1.00 0.70 H new ATOM 0 HD13 ILE A 49 15.107 -1.862 0.711 1.00 0.70 H new ATOM 755 N THR A 50 11.818 -2.134 3.624 1.00 0.53 N ATOM 756 CA THR A 50 12.093 -1.389 4.844 1.00 0.59 C ATOM 757 C THR A 50 11.684 -2.238 6.052 1.00 0.60 C ATOM 758 O THR A 50 12.491 -2.529 6.932 1.00 0.74 O ATOM 759 CB THR A 50 11.382 -0.026 4.800 1.00 0.58 C ATOM 760 OG1 THR A 50 12.035 0.785 3.851 1.00 0.63 O ATOM 761 CG2 THR A 50 11.403 0.722 6.133 1.00 0.69 C ATOM 0 H THR A 50 11.094 -1.723 3.035 1.00 0.53 H new ATOM 0 HA THR A 50 13.159 -1.180 4.935 1.00 0.59 H new ATOM 0 HB THR A 50 10.340 -0.224 4.548 1.00 0.58 H new ATOM 0 HG1 THR A 50 11.624 0.654 2.971 1.00 0.63 H new ATOM 0 HG21 THR A 50 10.883 1.674 6.024 1.00 0.69 H new ATOM 0 HG22 THR A 50 10.906 0.122 6.895 1.00 0.69 H new ATOM 0 HG23 THR A 50 12.435 0.905 6.432 1.00 0.69 H new ATOM 769 N ASN A 51 10.421 -2.654 6.096 1.00 0.52 N ATOM 770 CA ASN A 51 9.907 -3.651 7.010 1.00 0.56 C ATOM 771 C ASN A 51 8.699 -4.274 6.321 1.00 0.54 C ATOM 772 O ASN A 51 7.790 -3.552 5.929 1.00 0.56 O ATOM 773 CB ASN A 51 9.469 -3.005 8.341 1.00 0.66 C ATOM 774 CG ASN A 51 10.334 -3.394 9.535 1.00 1.48 C ATOM 775 OD1 ASN A 51 10.606 -2.583 10.409 1.00 2.28 O ATOM 776 ND2 ASN A 51 10.732 -4.655 9.663 1.00 2.78 N ATOM 0 H ASN A 51 9.706 -2.287 5.468 1.00 0.52 H new ATOM 0 HA ASN A 51 10.672 -4.392 7.244 1.00 0.56 H new ATOM 0 HB2 ASN A 51 9.488 -1.921 8.230 1.00 0.66 H new ATOM 0 HB3 ASN A 51 8.436 -3.286 8.547 1.00 0.66 H new ATOM 0 HD21 ASN A 51 11.261 -4.942 10.487 1.00 2.78 H new ATOM 0 HD22 ASN A 51 10.508 -5.336 8.938 1.00 2.78 H new ATOM 783 N LYS A 52 8.659 -5.604 6.205 1.00 0.64 N ATOM 784 CA LYS A 52 7.503 -6.305 5.658 1.00 0.70 C ATOM 785 C LYS A 52 6.242 -5.895 6.404 1.00 0.96 C ATOM 786 O LYS A 52 5.322 -5.343 5.810 1.00 2.69 O ATOM 787 CB LYS A 52 7.748 -7.821 5.679 1.00 0.63 C ATOM 788 CG LYS A 52 8.843 -8.217 4.679 1.00 1.86 C ATOM 789 CD LYS A 52 10.114 -8.732 5.356 1.00 1.75 C ATOM 790 CE LYS A 52 11.090 -9.166 4.259 1.00 3.18 C ATOM 791 NZ LYS A 52 12.295 -9.814 4.816 1.00 3.73 N ATOM 0 H LYS A 52 9.423 -6.218 6.486 1.00 0.64 H new ATOM 0 HA LYS A 52 7.357 -6.024 4.615 1.00 0.70 H new ATOM 0 HB2 LYS A 52 8.038 -8.132 6.683 1.00 0.63 H new ATOM 0 HB3 LYS A 52 6.823 -8.345 5.437 1.00 0.63 H new ATOM 0 HG2 LYS A 52 8.456 -8.987 4.011 1.00 1.86 H new ATOM 0 HG3 LYS A 52 9.092 -7.354 4.061 1.00 1.86 H new ATOM 0 HD2 LYS A 52 10.558 -7.953 5.976 1.00 1.75 H new ATOM 0 HD3 LYS A 52 9.883 -9.570 6.014 1.00 1.75 H new ATOM 0 HE2 LYS A 52 10.589 -9.855 3.580 1.00 3.18 H new ATOM 0 HE3 LYS A 52 11.385 -8.297 3.671 1.00 3.18 H new ATOM 0 HZ1 LYS A 52 13.075 -9.742 4.132 1.00 3.73 H new ATOM 0 HZ2 LYS A 52 12.566 -9.341 5.702 1.00 3.73 H new ATOM 0 HZ3 LYS A 52 12.094 -10.816 5.006 1.00 3.73 H new ATOM 805 N LYS A 53 6.187 -6.182 7.700 1.00 1.07 N ATOM 806 CA LYS A 53 5.014 -5.890 8.504 1.00 1.01 C ATOM 807 C LYS A 53 4.514 -4.460 8.300 1.00 1.09 C ATOM 808 O LYS A 53 5.304 -3.519 8.325 1.00 1.52 O ATOM 809 CB LYS A 53 5.329 -6.222 9.969 1.00 1.54 C ATOM 810 CG LYS A 53 6.380 -5.267 10.560 1.00 1.76 C ATOM 811 CD LYS A 53 7.265 -5.958 11.599 1.00 2.78 C ATOM 812 CE LYS A 53 8.166 -4.903 12.249 1.00 3.23 C ATOM 813 NZ LYS A 53 9.223 -5.509 13.086 1.00 4.25 N ATOM 0 H LYS A 53 6.950 -6.620 8.216 1.00 1.07 H new ATOM 0 HA LYS A 53 4.183 -6.517 8.180 1.00 1.01 H new ATOM 0 HB2 LYS A 53 4.414 -6.165 10.559 1.00 1.54 H new ATOM 0 HB3 LYS A 53 5.690 -7.248 10.039 1.00 1.54 H new ATOM 0 HG2 LYS A 53 7.004 -4.873 9.757 1.00 1.76 H new ATOM 0 HG3 LYS A 53 5.878 -4.416 11.020 1.00 1.76 H new ATOM 0 HD2 LYS A 53 6.650 -6.448 12.354 1.00 2.78 H new ATOM 0 HD3 LYS A 53 7.869 -6.733 11.127 1.00 2.78 H new ATOM 0 HE2 LYS A 53 8.626 -4.292 11.472 1.00 3.23 H new ATOM 0 HE3 LYS A 53 7.558 -4.236 12.861 1.00 3.23 H new ATOM 0 HZ1 LYS A 53 9.807 -4.758 13.505 1.00 4.25 H new ATOM 0 HZ2 LYS A 53 8.786 -6.071 13.844 1.00 4.25 H new ATOM 0 HZ3 LYS A 53 9.820 -6.125 12.499 1.00 4.25 H new ATOM 827 N CYS A 54 3.200 -4.328 8.077 1.00 0.88 N ATOM 828 CA CYS A 54 2.557 -3.085 7.667 1.00 1.03 C ATOM 829 C CYS A 54 2.959 -2.013 8.691 1.00 1.28 C ATOM 830 O CYS A 54 2.842 -2.273 9.892 1.00 1.27 O ATOM 831 CB CYS A 54 1.034 -3.322 7.685 1.00 0.99 C ATOM 832 SG CYS A 54 0.037 -1.872 7.185 1.00 1.33 S ATOM 0 H CYS A 54 2.545 -5.103 8.180 1.00 0.88 H new ATOM 0 HA CYS A 54 2.854 -2.764 6.668 1.00 1.03 H new ATOM 0 HB2 CYS A 54 0.800 -4.154 7.021 1.00 0.99 H new ATOM 0 HB3 CYS A 54 0.737 -3.623 8.690 1.00 0.99 H new ATOM 0 HG CYS A 54 -0.846 -1.615 8.104 1.00 1.33 H new ATOM 837 N PRO A 55 3.382 -0.809 8.265 1.00 1.54 N ATOM 838 CA PRO A 55 4.038 0.180 9.122 1.00 1.96 C ATOM 839 C PRO A 55 3.133 0.781 10.205 1.00 2.35 C ATOM 840 O PRO A 55 3.570 1.654 10.948 1.00 3.23 O ATOM 841 CB PRO A 55 4.561 1.262 8.168 1.00 2.10 C ATOM 842 CG PRO A 55 3.624 1.155 6.967 1.00 1.87 C ATOM 843 CD PRO A 55 3.378 -0.349 6.887 1.00 1.54 C ATOM 0 HA PRO A 55 4.833 -0.300 9.693 1.00 1.96 H new ATOM 0 HB2 PRO A 55 4.521 2.252 8.622 1.00 2.10 H new ATOM 0 HB3 PRO A 55 5.598 1.082 7.886 1.00 2.10 H new ATOM 0 HG2 PRO A 55 2.700 1.712 7.120 1.00 1.87 H new ATOM 0 HG3 PRO A 55 4.082 1.542 6.057 1.00 1.87 H new ATOM 0 HD2 PRO A 55 2.427 -0.567 6.402 1.00 1.54 H new ATOM 0 HD3 PRO A 55 4.154 -0.845 6.304 1.00 1.54 H new ATOM 851 N ILE A 56 1.888 0.321 10.319 1.00 2.26 N ATOM 852 CA ILE A 56 0.990 0.687 11.398 1.00 2.64 C ATOM 853 C ILE A 56 0.243 -0.557 11.874 1.00 2.59 C ATOM 854 O ILE A 56 0.175 -0.812 13.072 1.00 3.89 O ATOM 855 CB ILE A 56 0.080 1.853 10.962 1.00 2.85 C ATOM 856 CG1 ILE A 56 -0.921 2.170 12.085 1.00 3.68 C ATOM 857 CG2 ILE A 56 -0.648 1.600 9.630 1.00 2.86 C ATOM 858 CD1 ILE A 56 -1.549 3.557 11.930 1.00 3.84 C ATOM 0 H ILE A 56 1.474 -0.327 9.649 1.00 2.26 H new ATOM 0 HA ILE A 56 1.544 1.061 12.259 1.00 2.64 H new ATOM 0 HB ILE A 56 0.724 2.714 10.784 1.00 2.85 H new ATOM 0 HG12 ILE A 56 -1.708 1.416 12.090 1.00 3.68 H new ATOM 0 HG13 ILE A 56 -0.414 2.109 13.048 1.00 3.68 H new ATOM 0 HG21 ILE A 56 -1.270 2.461 9.386 1.00 2.86 H new ATOM 0 HG22 ILE A 56 0.085 1.446 8.838 1.00 2.86 H new ATOM 0 HG23 ILE A 56 -1.276 0.714 9.721 1.00 2.86 H new ATOM 0 HD11 ILE A 56 -2.248 3.733 12.747 1.00 3.84 H new ATOM 0 HD12 ILE A 56 -0.766 4.315 11.952 1.00 3.84 H new ATOM 0 HD13 ILE A 56 -2.080 3.612 10.980 1.00 3.84 H new ATOM 870 N CYS A 57 -0.300 -1.351 10.948 1.00 1.41 N ATOM 871 CA CYS A 57 -1.197 -2.442 11.303 1.00 1.12 C ATOM 872 C CYS A 57 -0.456 -3.584 11.999 1.00 1.25 C ATOM 873 O CYS A 57 -1.105 -4.440 12.594 1.00 2.28 O ATOM 874 CB CYS A 57 -1.847 -3.019 10.045 1.00 0.97 C ATOM 875 SG CYS A 57 -2.240 -1.724 8.832 1.00 1.37 S ATOM 0 H CYS A 57 -0.131 -1.255 9.947 1.00 1.41 H new ATOM 0 HA CYS A 57 -1.944 -2.027 11.979 1.00 1.12 H new ATOM 0 HB2 CYS A 57 -1.177 -3.749 9.592 1.00 0.97 H new ATOM 0 HB3 CYS A 57 -2.759 -3.550 10.318 1.00 0.97 H new ATOM 0 HG CYS A 57 -3.126 -2.171 7.992 1.00 1.37 H new ATOM 880 N ARG A 58 0.876 -3.668 11.866 1.00 1.16 N ATOM 881 CA ARG A 58 1.728 -4.575 12.638 1.00 1.14 C ATOM 882 C ARG A 58 1.728 -6.013 12.113 1.00 1.11 C ATOM 883 O ARG A 58 2.709 -6.721 12.327 1.00 1.66 O ATOM 884 CB ARG A 58 1.340 -4.512 14.124 1.00 1.32 C ATOM 885 CG ARG A 58 2.456 -4.969 15.064 1.00 1.95 C ATOM 886 CD ARG A 58 1.905 -4.884 16.489 1.00 2.40 C ATOM 887 NE ARG A 58 2.903 -5.270 17.493 1.00 3.17 N ATOM 888 CZ ARG A 58 2.697 -5.221 18.815 1.00 3.87 C ATOM 889 NH1 ARG A 58 3.662 -5.585 19.659 1.00 4.79 N ATOM 890 NH2 ARG A 58 1.522 -4.803 19.290 1.00 4.11 N ATOM 0 H ARG A 58 1.399 -3.094 11.204 1.00 1.16 H new ATOM 0 HA ARG A 58 2.756 -4.231 12.519 1.00 1.14 H new ATOM 0 HB2 ARG A 58 1.060 -3.489 14.375 1.00 1.32 H new ATOM 0 HB3 ARG A 58 0.460 -5.133 14.288 1.00 1.32 H new ATOM 0 HG2 ARG A 58 2.764 -5.988 14.830 1.00 1.95 H new ATOM 0 HG3 ARG A 58 3.337 -4.336 14.953 1.00 1.95 H new ATOM 0 HD2 ARG A 58 1.568 -3.866 16.686 1.00 2.40 H new ATOM 0 HD3 ARG A 58 1.033 -5.531 16.579 1.00 2.40 H new ATOM 0 HE ARG A 58 3.811 -5.596 17.163 1.00 3.17 H new ATOM 0 HH11 ARG A 58 4.562 -5.902 19.299 1.00 4.79 H new ATOM 0 HH12 ARG A 58 3.501 -5.546 20.665 1.00 4.79 H new ATOM 0 HH21 ARG A 58 0.783 -4.522 18.646 1.00 4.11 H new ATOM 0 HH22 ARG A 58 1.363 -4.765 20.297 1.00 4.11 H new ATOM 904 N VAL A 59 0.659 -6.464 11.454 1.00 0.87 N ATOM 905 CA VAL A 59 0.605 -7.784 10.837 1.00 0.77 C ATOM 906 C VAL A 59 1.720 -7.885 9.802 1.00 0.63 C ATOM 907 O VAL A 59 2.012 -6.918 9.093 1.00 0.57 O ATOM 908 CB VAL A 59 -0.774 -8.018 10.194 1.00 0.75 C ATOM 909 CG1 VAL A 59 -0.916 -9.436 9.629 1.00 1.54 C ATOM 910 CG2 VAL A 59 -1.911 -7.805 11.203 1.00 1.47 C ATOM 0 H VAL A 59 -0.195 -5.919 11.335 1.00 0.87 H new ATOM 0 HA VAL A 59 0.748 -8.556 11.593 1.00 0.77 H new ATOM 0 HB VAL A 59 -0.846 -7.291 9.385 1.00 0.75 H new ATOM 0 HG11 VAL A 59 -1.905 -9.554 9.186 1.00 1.54 H new ATOM 0 HG12 VAL A 59 -0.155 -9.602 8.867 1.00 1.54 H new ATOM 0 HG13 VAL A 59 -0.790 -10.162 10.432 1.00 1.54 H new ATOM 0 HG21 VAL A 59 -2.869 -7.979 10.713 1.00 1.47 H new ATOM 0 HG22 VAL A 59 -1.796 -8.502 12.033 1.00 1.47 H new ATOM 0 HG23 VAL A 59 -1.876 -6.783 11.580 1.00 1.47 H new ATOM 920 N ASP A 60 2.348 -9.058 9.724 1.00 0.65 N ATOM 921 CA ASP A 60 3.406 -9.294 8.759 1.00 0.55 C ATOM 922 C ASP A 60 2.791 -9.599 7.399 1.00 0.58 C ATOM 923 O ASP A 60 1.722 -10.200 7.315 1.00 0.77 O ATOM 924 CB ASP A 60 4.358 -10.401 9.209 1.00 0.72 C ATOM 925 CG ASP A 60 5.683 -10.337 8.432 1.00 0.91 C ATOM 926 OD1 ASP A 60 5.827 -9.436 7.569 1.00 1.79 O ATOM 927 OD2 ASP A 60 6.562 -11.163 8.742 1.00 1.75 O ATOM 0 H ASP A 60 2.137 -9.857 10.322 1.00 0.65 H new ATOM 0 HA ASP A 60 4.010 -8.390 8.680 1.00 0.55 H new ATOM 0 HB2 ASP A 60 4.554 -10.306 10.277 1.00 0.72 H new ATOM 0 HB3 ASP A 60 3.889 -11.373 9.056 1.00 0.72 H new ATOM 932 N ILE A 61 3.459 -9.177 6.331 1.00 0.47 N ATOM 933 CA ILE A 61 3.018 -9.376 4.967 1.00 0.48 C ATOM 934 C ILE A 61 3.954 -10.298 4.198 1.00 0.51 C ATOM 935 O ILE A 61 3.627 -10.682 3.077 1.00 0.57 O ATOM 936 CB ILE A 61 2.872 -8.024 4.278 1.00 0.45 C ATOM 937 CG1 ILE A 61 4.249 -7.502 3.860 1.00 0.61 C ATOM 938 CG2 ILE A 61 2.169 -7.019 5.204 1.00 0.41 C ATOM 939 CD1 ILE A 61 4.107 -6.154 3.188 1.00 0.51 C ATOM 0 H ILE A 61 4.344 -8.675 6.398 1.00 0.47 H new ATOM 0 HA ILE A 61 2.046 -9.870 4.984 1.00 0.48 H new ATOM 0 HB ILE A 61 2.258 -8.147 3.386 1.00 0.45 H new ATOM 0 HG12 ILE A 61 4.895 -7.416 4.733 1.00 0.61 H new ATOM 0 HG13 ILE A 61 4.724 -8.209 3.180 1.00 0.61 H new ATOM 0 HG21 ILE A 61 2.074 -6.060 4.695 1.00 0.41 H new ATOM 0 HG22 ILE A 61 1.178 -7.393 5.461 1.00 0.41 H new ATOM 0 HG23 ILE A 61 2.756 -6.890 6.114 1.00 0.41 H new ATOM 0 HD11 ILE A 61 5.091 -5.789 2.893 1.00 0.51 H new ATOM 0 HD12 ILE A 61 3.477 -6.253 2.304 1.00 0.51 H new ATOM 0 HD13 ILE A 61 3.651 -5.448 3.882 1.00 0.51 H new ATOM 951 N GLU A 62 5.132 -10.599 4.753 1.00 0.51 N ATOM 952 CA GLU A 62 6.058 -11.558 4.162 1.00 0.58 C ATOM 953 C GLU A 62 5.350 -12.901 3.931 1.00 0.68 C ATOM 954 O GLU A 62 5.244 -13.732 4.829 1.00 1.58 O ATOM 955 CB GLU A 62 7.311 -11.730 5.039 1.00 0.63 C ATOM 956 CG GLU A 62 8.399 -12.463 4.241 1.00 0.85 C ATOM 957 CD GLU A 62 9.666 -12.712 5.063 1.00 1.41 C ATOM 958 OE1 GLU A 62 10.557 -11.832 5.014 1.00 2.49 O ATOM 959 OE2 GLU A 62 9.763 -13.780 5.700 1.00 2.28 O ATOM 0 H GLU A 62 5.466 -10.183 5.623 1.00 0.51 H new ATOM 0 HA GLU A 62 6.388 -11.173 3.197 1.00 0.58 H new ATOM 0 HB2 GLU A 62 7.677 -10.756 5.363 1.00 0.63 H new ATOM 0 HB3 GLU A 62 7.063 -12.293 5.939 1.00 0.63 H new ATOM 0 HG2 GLU A 62 8.006 -13.417 3.889 1.00 0.85 H new ATOM 0 HG3 GLU A 62 8.653 -11.877 3.358 1.00 0.85 H new