USER MOD reduce.3.24.130724 H: found=0, std=0, add=511, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 511 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 Single : A 16 THR OG1 : rot -150:sc= -1.16 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc=-0.00221 X(o=-0.0022,f=-0.19) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.0442 X(o=-0.044,f=0) USER MOD Single : A 34 HIS : no HD1:sc= -2.66! C(o=-2.7!,f=-4.6!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 39 TYR OH : rot -140:sc= -3.59 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 81:sc= 0.794 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= -0.878 K(o=-0.88,f=-6.8!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= -0.358 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= -0.237 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 LYS NZ :NH3+ 166:sc= -0.0193 (180deg=-0.261) USER MOD ----------------------------------------------------------------- ATOM 202 N GLY A 13 8.583 0.487 9.139 1.00 1.70 N ATOM 203 CA GLY A 13 8.560 0.812 7.683 1.00 1.51 C ATOM 204 C GLY A 13 8.210 -0.440 6.880 1.00 1.43 C ATOM 205 O GLY A 13 7.827 -1.455 7.432 1.00 2.21 O ATOM 0 HA2 GLY A 13 7.829 1.597 7.487 1.00 1.51 H new ATOM 0 HA3 GLY A 13 9.531 1.196 7.371 1.00 1.51 H new ATOM 209 N GLY A 14 8.341 -0.373 5.580 1.00 1.25 N ATOM 210 CA GLY A 14 8.018 -1.552 4.727 1.00 1.15 C ATOM 211 C GLY A 14 6.660 -1.344 4.052 1.00 0.98 C ATOM 212 O GLY A 14 5.965 -2.293 3.739 1.00 1.06 O ATOM 0 H GLY A 14 8.659 0.452 5.072 1.00 1.25 H new ATOM 0 HA2 GLY A 14 8.793 -1.690 3.973 1.00 1.15 H new ATOM 0 HA3 GLY A 14 7.999 -2.457 5.334 1.00 1.15 H new ATOM 216 N ILE A 15 6.280 -0.111 3.824 1.00 0.85 N ATOM 217 CA ILE A 15 4.966 0.161 3.167 1.00 0.74 C ATOM 218 C ILE A 15 5.126 0.092 1.656 1.00 0.60 C ATOM 219 O ILE A 15 4.514 -0.721 0.994 1.00 0.65 O ATOM 220 CB ILE A 15 4.472 1.560 3.503 1.00 0.70 C ATOM 221 CG1 ILE A 15 4.606 1.846 4.999 1.00 0.95 C ATOM 222 CG2 ILE A 15 3.002 1.667 3.104 1.00 0.70 C ATOM 223 CD1 ILE A 15 4.025 3.234 5.273 1.00 1.16 C ATOM 0 H ILE A 15 6.823 0.718 4.065 1.00 0.85 H new ATOM 0 HA ILE A 15 4.256 -0.584 3.525 1.00 0.74 H new ATOM 0 HB ILE A 15 5.075 2.286 2.959 1.00 0.70 H new ATOM 0 HG12 ILE A 15 4.076 1.091 5.580 1.00 0.95 H new ATOM 0 HG13 ILE A 15 5.652 1.805 5.302 1.00 0.95 H new ATOM 0 HG21 ILE A 15 2.633 2.665 3.339 1.00 0.70 H new ATOM 0 HG22 ILE A 15 2.901 1.485 2.034 1.00 0.70 H new ATOM 0 HG23 ILE A 15 2.421 0.927 3.654 1.00 0.70 H new ATOM 0 HD11 ILE A 15 4.110 3.461 6.336 1.00 1.16 H new ATOM 0 HD12 ILE A 15 4.576 3.979 4.698 1.00 1.16 H new ATOM 0 HD13 ILE A 15 2.975 3.253 4.980 1.00 1.16 H new ATOM 235 N THR A 16 5.926 0.970 1.106 1.00 0.53 N ATOM 236 CA THR A 16 6.113 0.993 -0.368 1.00 0.50 C ATOM 237 C THR A 16 6.698 -0.341 -0.853 1.00 0.49 C ATOM 238 O THR A 16 6.608 -0.671 -2.020 1.00 0.51 O ATOM 239 CB THR A 16 7.060 2.131 -0.758 1.00 0.61 C ATOM 240 OG1 THR A 16 7.392 2.012 -2.134 1.00 0.69 O ATOM 241 CG2 THR A 16 8.334 2.055 0.082 1.00 0.71 C ATOM 0 H THR A 16 6.458 1.673 1.620 1.00 0.53 H new ATOM 0 HA THR A 16 5.141 1.150 -0.836 1.00 0.50 H new ATOM 0 HB THR A 16 6.570 3.088 -0.579 1.00 0.61 H new ATOM 0 HG1 THR A 16 8.289 2.375 -2.287 1.00 0.69 H new ATOM 0 HG21 THR A 16 9.004 2.867 -0.200 1.00 0.71 H new ATOM 0 HG22 THR A 16 8.079 2.144 1.138 1.00 0.71 H new ATOM 0 HG23 THR A 16 8.828 1.099 -0.092 1.00 0.71 H new ATOM 249 N ASP A 17 7.304 -1.102 0.028 1.00 0.56 N ATOM 250 CA ASP A 17 7.900 -2.407 -0.387 1.00 0.67 C ATOM 251 C ASP A 17 6.794 -3.451 -0.556 1.00 0.65 C ATOM 252 O ASP A 17 6.668 -4.068 -1.596 1.00 0.71 O ATOM 253 CB ASP A 17 8.888 -2.878 0.682 1.00 0.83 C ATOM 254 CG ASP A 17 10.283 -2.337 0.364 1.00 1.37 C ATOM 255 OD1 ASP A 17 10.944 -2.918 -0.481 1.00 2.12 O ATOM 256 OD2 ASP A 17 10.665 -1.349 0.969 1.00 2.50 O ATOM 0 H ASP A 17 7.410 -0.873 1.016 1.00 0.56 H new ATOM 0 HA ASP A 17 8.421 -2.280 -1.336 1.00 0.67 H new ATOM 0 HB2 ASP A 17 8.568 -2.532 1.665 1.00 0.83 H new ATOM 0 HB3 ASP A 17 8.909 -3.967 0.718 1.00 0.83 H new ATOM 261 N MET A 18 5.995 -3.653 0.461 1.00 0.69 N ATOM 262 CA MET A 18 4.894 -4.658 0.368 1.00 0.78 C ATOM 263 C MET A 18 3.794 -4.159 -0.581 1.00 0.71 C ATOM 264 O MET A 18 2.959 -4.927 -1.024 1.00 0.84 O ATOM 265 CB MET A 18 4.296 -4.887 1.758 1.00 0.92 C ATOM 266 CG MET A 18 5.063 -6.007 2.464 1.00 1.32 C ATOM 267 SD MET A 18 6.531 -5.319 3.269 1.00 2.71 S ATOM 268 CE MET A 18 6.880 -6.730 4.349 1.00 2.93 C ATOM 0 H MET A 18 6.058 -3.164 1.354 1.00 0.69 H new ATOM 0 HA MET A 18 5.301 -5.592 -0.020 1.00 0.78 H new ATOM 0 HB2 MET A 18 4.349 -3.970 2.344 1.00 0.92 H new ATOM 0 HB3 MET A 18 3.242 -5.151 1.673 1.00 0.92 H new ATOM 0 HG2 MET A 18 4.423 -6.491 3.202 1.00 1.32 H new ATOM 0 HG3 MET A 18 5.355 -6.772 1.745 1.00 1.32 H new ATOM 0 HE1 MET A 18 7.765 -6.519 4.949 1.00 2.93 H new ATOM 0 HE2 MET A 18 6.029 -6.904 5.007 1.00 2.93 H new ATOM 0 HE3 MET A 18 7.057 -7.618 3.742 1.00 2.93 H new ATOM 278 N LEU A 19 3.792 -2.888 -0.911 1.00 0.58 N ATOM 279 CA LEU A 19 2.757 -2.357 -1.840 1.00 0.62 C ATOM 280 C LEU A 19 3.226 -2.644 -3.258 1.00 0.54 C ATOM 281 O LEU A 19 2.471 -3.096 -4.101 1.00 0.58 O ATOM 282 CB LEU A 19 2.606 -0.844 -1.634 1.00 0.67 C ATOM 283 CG LEU A 19 1.158 -0.408 -1.908 1.00 1.11 C ATOM 284 CD1 LEU A 19 0.776 -0.764 -3.347 1.00 3.04 C ATOM 285 CD2 LEU A 19 0.200 -1.106 -0.929 1.00 1.54 C ATOM 0 H LEU A 19 4.465 -2.200 -0.574 1.00 0.58 H new ATOM 0 HA LEU A 19 1.791 -2.827 -1.654 1.00 0.62 H new ATOM 0 HB2 LEU A 19 2.885 -0.580 -0.614 1.00 0.67 H new ATOM 0 HB3 LEU A 19 3.285 -0.310 -2.299 1.00 0.67 H new ATOM 0 HG LEU A 19 1.081 0.670 -1.769 1.00 1.11 H new ATOM 0 HD11 LEU A 19 -0.251 -0.454 -3.538 1.00 3.04 H new ATOM 0 HD12 LEU A 19 1.445 -0.251 -4.038 1.00 3.04 H new ATOM 0 HD13 LEU A 19 0.862 -1.841 -3.490 1.00 3.04 H new ATOM 0 HD21 LEU A 19 -0.823 -0.789 -1.133 1.00 1.54 H new ATOM 0 HD22 LEU A 19 0.277 -2.186 -1.053 1.00 1.54 H new ATOM 0 HD23 LEU A 19 0.466 -0.838 0.094 1.00 1.54 H new ATOM 297 N VAL A 20 4.487 -2.415 -3.508 1.00 0.47 N ATOM 298 CA VAL A 20 5.051 -2.701 -4.850 1.00 0.49 C ATOM 299 C VAL A 20 5.015 -4.220 -5.066 1.00 0.59 C ATOM 300 O VAL A 20 4.923 -4.685 -6.183 1.00 0.72 O ATOM 301 CB VAL A 20 6.487 -2.176 -4.913 1.00 0.60 C ATOM 302 CG1 VAL A 20 7.123 -2.540 -6.254 1.00 0.77 C ATOM 303 CG2 VAL A 20 6.471 -0.653 -4.763 1.00 0.68 C ATOM 0 H VAL A 20 5.152 -2.039 -2.832 1.00 0.47 H new ATOM 0 HA VAL A 20 4.472 -2.210 -5.632 1.00 0.49 H new ATOM 0 HB VAL A 20 7.068 -2.627 -4.108 1.00 0.60 H new ATOM 0 HG11 VAL A 20 8.145 -2.161 -6.287 1.00 0.77 H new ATOM 0 HG12 VAL A 20 7.134 -3.624 -6.369 1.00 0.77 H new ATOM 0 HG13 VAL A 20 6.545 -2.095 -7.064 1.00 0.77 H new ATOM 0 HG21 VAL A 20 7.491 -0.272 -4.807 1.00 0.68 H new ATOM 0 HG22 VAL A 20 5.885 -0.214 -5.570 1.00 0.68 H new ATOM 0 HG23 VAL A 20 6.025 -0.386 -3.805 1.00 0.68 H new ATOM 313 N GLU A 21 5.055 -4.991 -4.000 1.00 0.65 N ATOM 314 CA GLU A 21 4.978 -6.475 -4.138 1.00 0.88 C ATOM 315 C GLU A 21 3.567 -6.814 -4.619 1.00 1.01 C ATOM 316 O GLU A 21 3.356 -7.713 -5.416 1.00 1.22 O ATOM 317 CB GLU A 21 5.238 -7.137 -2.783 1.00 1.02 C ATOM 318 CG GLU A 21 6.706 -7.555 -2.690 1.00 1.34 C ATOM 319 CD GLU A 21 7.007 -8.053 -1.275 1.00 2.37 C ATOM 320 OE1 GLU A 21 6.256 -8.883 -0.789 1.00 3.10 O ATOM 321 OE2 GLU A 21 7.983 -7.598 -0.703 1.00 3.42 O ATOM 0 H GLU A 21 5.138 -4.651 -3.042 1.00 0.65 H new ATOM 0 HA GLU A 21 5.725 -6.837 -4.844 1.00 0.88 H new ATOM 0 HB2 GLU A 21 4.994 -6.446 -1.976 1.00 1.02 H new ATOM 0 HB3 GLU A 21 4.593 -8.007 -2.662 1.00 1.02 H new ATOM 0 HG2 GLU A 21 6.918 -8.340 -3.416 1.00 1.34 H new ATOM 0 HG3 GLU A 21 7.351 -6.711 -2.935 1.00 1.34 H new ATOM 328 N LEU A 22 2.594 -6.056 -4.159 1.00 1.10 N ATOM 329 CA LEU A 22 1.181 -6.264 -4.596 1.00 1.42 C ATOM 330 C LEU A 22 1.146 -6.237 -6.129 1.00 1.03 C ATOM 331 O LEU A 22 0.614 -7.121 -6.772 1.00 1.03 O ATOM 332 CB LEU A 22 0.327 -5.106 -4.046 1.00 1.90 C ATOM 333 CG LEU A 22 -1.160 -5.491 -3.929 1.00 2.13 C ATOM 334 CD1 LEU A 22 -1.679 -6.061 -5.245 1.00 2.01 C ATOM 335 CD2 LEU A 22 -1.348 -6.531 -2.831 1.00 2.87 C ATOM 0 H LEU A 22 2.726 -5.295 -3.492 1.00 1.10 H new ATOM 0 HA LEU A 22 0.795 -7.215 -4.230 1.00 1.42 H new ATOM 0 HB2 LEU A 22 0.703 -4.811 -3.066 1.00 1.90 H new ATOM 0 HB3 LEU A 22 0.427 -4.240 -4.700 1.00 1.90 H new ATOM 0 HG LEU A 22 -1.721 -4.589 -3.685 1.00 2.13 H new ATOM 0 HD11 LEU A 22 -2.731 -6.325 -5.137 1.00 2.01 H new ATOM 0 HD12 LEU A 22 -1.571 -5.315 -6.032 1.00 2.01 H new ATOM 0 HD13 LEU A 22 -1.106 -6.951 -5.507 1.00 2.01 H new ATOM 0 HD21 LEU A 22 -2.403 -6.796 -2.757 1.00 2.87 H new ATOM 0 HD22 LEU A 22 -0.766 -7.421 -3.070 1.00 2.87 H new ATOM 0 HD23 LEU A 22 -1.009 -6.121 -1.880 1.00 2.87 H new ATOM 347 N ALA A 23 1.732 -5.223 -6.707 1.00 0.82 N ATOM 348 CA ALA A 23 1.773 -5.108 -8.192 1.00 0.67 C ATOM 349 C ALA A 23 2.752 -6.144 -8.761 1.00 0.73 C ATOM 350 O ALA A 23 2.664 -6.526 -9.913 1.00 0.84 O ATOM 351 CB ALA A 23 2.240 -3.701 -8.565 1.00 0.84 C ATOM 0 H ALA A 23 2.189 -4.461 -6.207 1.00 0.82 H new ATOM 0 HA ALA A 23 0.781 -5.290 -8.606 1.00 0.67 H new ATOM 0 HB1 ALA A 23 2.274 -3.605 -9.650 1.00 0.84 H new ATOM 0 HB2 ALA A 23 1.545 -2.967 -8.157 1.00 0.84 H new ATOM 0 HB3 ALA A 23 3.234 -3.527 -8.154 1.00 0.84 H new ATOM 357 N ASN A 24 3.684 -6.600 -7.958 1.00 0.87 N ATOM 358 CA ASN A 24 4.676 -7.609 -8.432 1.00 1.20 C ATOM 359 C ASN A 24 4.021 -8.994 -8.554 1.00 1.37 C ATOM 360 O ASN A 24 4.642 -9.925 -9.026 1.00 1.69 O ATOM 361 CB ASN A 24 5.835 -7.684 -7.436 1.00 1.43 C ATOM 362 CG ASN A 24 7.133 -7.993 -8.184 1.00 1.88 C ATOM 363 OD1 ASN A 24 7.532 -7.254 -9.062 1.00 2.02 O ATOM 364 ND2 ASN A 24 7.814 -9.061 -7.871 1.00 2.91 N ATOM 0 H ASN A 24 3.798 -6.312 -6.986 1.00 0.87 H new ATOM 0 HA ASN A 24 5.044 -7.307 -9.413 1.00 1.20 H new ATOM 0 HB2 ASN A 24 5.928 -6.740 -6.899 1.00 1.43 H new ATOM 0 HB3 ASN A 24 5.639 -8.456 -6.692 1.00 1.43 H new ATOM 0 HD21 ASN A 24 8.681 -9.275 -8.363 1.00 2.91 H new ATOM 0 HD22 ASN A 24 7.479 -9.682 -7.134 1.00 2.91 H new ATOM 371 N PHE A 25 2.776 -9.139 -8.127 1.00 1.26 N ATOM 372 CA PHE A 25 2.061 -10.466 -8.215 1.00 1.49 C ATOM 373 C PHE A 25 2.339 -11.151 -9.567 1.00 1.60 C ATOM 374 O PHE A 25 2.454 -12.358 -9.651 1.00 2.00 O ATOM 375 CB PHE A 25 0.551 -10.222 -8.072 1.00 1.38 C ATOM 376 CG PHE A 25 0.088 -10.614 -6.688 1.00 1.66 C ATOM 377 CD1 PHE A 25 0.380 -11.884 -6.181 1.00 1.79 C ATOM 378 CD2 PHE A 25 -0.639 -9.702 -5.917 1.00 3.16 C ATOM 379 CE1 PHE A 25 -0.057 -12.242 -4.902 1.00 1.91 C ATOM 380 CE2 PHE A 25 -1.075 -10.058 -4.638 1.00 3.50 C ATOM 381 CZ PHE A 25 -0.785 -11.329 -4.128 1.00 2.33 C ATOM 0 H PHE A 25 2.222 -8.387 -7.718 1.00 1.26 H new ATOM 0 HA PHE A 25 2.422 -11.117 -7.418 1.00 1.49 H new ATOM 0 HB2 PHE A 25 0.326 -9.171 -8.255 1.00 1.38 H new ATOM 0 HB3 PHE A 25 0.009 -10.799 -8.822 1.00 1.38 H new ATOM 0 HD1 PHE A 25 0.942 -12.588 -6.777 1.00 1.79 H new ATOM 0 HD2 PHE A 25 -0.864 -8.722 -6.310 1.00 3.16 H new ATOM 0 HE1 PHE A 25 0.167 -13.223 -4.510 1.00 1.91 H new ATOM 0 HE2 PHE A 25 -1.636 -9.352 -4.043 1.00 3.50 H new ATOM 0 HZ PHE A 25 -1.122 -11.605 -3.140 1.00 2.33 H new ATOM 391 N GLU A 26 2.465 -10.376 -10.616 1.00 1.36 N ATOM 392 CA GLU A 26 2.759 -10.955 -11.963 1.00 1.59 C ATOM 393 C GLU A 26 1.699 -11.991 -12.352 1.00 1.67 C ATOM 394 O GLU A 26 1.969 -12.900 -13.114 1.00 2.08 O ATOM 395 CB GLU A 26 4.133 -11.627 -11.933 1.00 2.23 C ATOM 396 CG GLU A 26 4.685 -11.724 -13.357 1.00 2.79 C ATOM 397 CD GLU A 26 6.200 -11.928 -13.305 1.00 3.39 C ATOM 398 OE1 GLU A 26 6.624 -12.944 -12.779 1.00 4.59 O ATOM 399 OE2 GLU A 26 6.912 -11.064 -13.791 1.00 3.29 O ATOM 0 H GLU A 26 2.376 -9.360 -10.596 1.00 1.36 H new ATOM 0 HA GLU A 26 2.748 -10.151 -12.699 1.00 1.59 H new ATOM 0 HB2 GLU A 26 4.816 -11.055 -11.305 1.00 2.23 H new ATOM 0 HB3 GLU A 26 4.054 -12.621 -11.494 1.00 2.23 H new ATOM 0 HG2 GLU A 26 4.214 -12.553 -13.885 1.00 2.79 H new ATOM 0 HG3 GLU A 26 4.449 -10.816 -13.913 1.00 2.79 H new ATOM 406 N LYS A 27 0.500 -11.865 -11.837 1.00 1.66 N ATOM 407 CA LYS A 27 -0.566 -12.852 -12.187 1.00 2.04 C ATOM 408 C LYS A 27 -1.943 -12.281 -11.835 1.00 2.17 C ATOM 409 O LYS A 27 -2.758 -12.025 -12.703 1.00 2.27 O ATOM 410 CB LYS A 27 -0.330 -14.150 -11.402 1.00 2.59 C ATOM 411 CG LYS A 27 0.250 -15.222 -12.332 1.00 2.53 C ATOM 412 CD LYS A 27 1.303 -16.041 -11.581 1.00 2.80 C ATOM 413 CE LYS A 27 1.973 -17.020 -12.548 1.00 2.92 C ATOM 414 NZ LYS A 27 3.119 -16.346 -13.222 1.00 3.70 N ATOM 0 H LYS A 27 0.216 -11.126 -11.194 1.00 1.66 H new ATOM 0 HA LYS A 27 -0.531 -13.058 -13.257 1.00 2.04 H new ATOM 0 HB2 LYS A 27 0.354 -13.965 -10.574 1.00 2.59 H new ATOM 0 HB3 LYS A 27 -1.267 -14.500 -10.969 1.00 2.59 H new ATOM 0 HG2 LYS A 27 -0.545 -15.875 -12.690 1.00 2.53 H new ATOM 0 HG3 LYS A 27 0.697 -14.753 -13.209 1.00 2.53 H new ATOM 0 HD2 LYS A 27 2.049 -15.379 -11.142 1.00 2.80 H new ATOM 0 HD3 LYS A 27 0.838 -16.586 -10.760 1.00 2.80 H new ATOM 0 HE2 LYS A 27 2.321 -17.900 -12.008 1.00 2.92 H new ATOM 0 HE3 LYS A 27 1.253 -17.365 -13.290 1.00 2.92 H new ATOM 0 HZ1 LYS A 27 3.575 -17.011 -13.879 1.00 3.70 H new ATOM 0 HZ2 LYS A 27 2.774 -15.519 -13.750 1.00 3.70 H new ATOM 0 HZ3 LYS A 27 3.809 -16.037 -12.508 1.00 3.70 H new ATOM 428 N ASN A 28 -2.211 -12.096 -10.569 1.00 2.35 N ATOM 429 CA ASN A 28 -3.539 -11.561 -10.147 1.00 2.72 C ATOM 430 C ASN A 28 -3.512 -10.029 -10.071 1.00 2.51 C ATOM 431 O ASN A 28 -4.380 -9.429 -9.465 1.00 3.06 O ATOM 432 CB ASN A 28 -3.882 -12.123 -8.766 1.00 3.00 C ATOM 433 CG ASN A 28 -5.397 -12.296 -8.645 1.00 3.94 C ATOM 434 OD1 ASN A 28 -6.033 -11.640 -7.844 1.00 4.85 O ATOM 435 ND2 ASN A 28 -6.006 -13.158 -9.413 1.00 4.26 N ATOM 0 H ASN A 28 -1.564 -12.293 -9.806 1.00 2.35 H new ATOM 0 HA ASN A 28 -4.288 -11.860 -10.881 1.00 2.72 H new ATOM 0 HB2 ASN A 28 -3.383 -13.081 -8.618 1.00 3.00 H new ATOM 0 HB3 ASN A 28 -3.519 -11.451 -7.988 1.00 3.00 H new ATOM 0 HD21 ASN A 28 -7.016 -13.281 -9.341 1.00 4.26 H new ATOM 0 HD22 ASN A 28 -5.472 -13.709 -10.085 1.00 4.26 H new ATOM 442 N VAL A 29 -2.532 -9.390 -10.668 1.00 2.01 N ATOM 443 CA VAL A 29 -2.465 -7.900 -10.605 1.00 2.03 C ATOM 444 C VAL A 29 -1.732 -7.351 -11.839 1.00 2.29 C ATOM 445 O VAL A 29 -2.218 -6.464 -12.507 1.00 2.92 O ATOM 446 CB VAL A 29 -1.714 -7.498 -9.335 1.00 1.54 C ATOM 447 CG1 VAL A 29 -1.575 -5.975 -9.246 1.00 1.91 C ATOM 448 CG2 VAL A 29 -2.486 -7.994 -8.113 1.00 1.70 C ATOM 0 H VAL A 29 -1.780 -9.837 -11.193 1.00 2.01 H new ATOM 0 HA VAL A 29 -3.474 -7.487 -10.589 1.00 2.03 H new ATOM 0 HB VAL A 29 -0.720 -7.944 -9.365 1.00 1.54 H new ATOM 0 HG11 VAL A 29 -1.038 -5.711 -8.335 1.00 1.91 H new ATOM 0 HG12 VAL A 29 -1.023 -5.609 -10.112 1.00 1.91 H new ATOM 0 HG13 VAL A 29 -2.565 -5.520 -9.228 1.00 1.91 H new ATOM 0 HG21 VAL A 29 -1.953 -7.709 -7.206 1.00 1.70 H new ATOM 0 HG22 VAL A 29 -3.480 -7.548 -8.105 1.00 1.70 H new ATOM 0 HG23 VAL A 29 -2.576 -9.079 -8.155 1.00 1.70 H new ATOM 496 N ILE A 33 -5.967 -4.955 -14.752 1.00 2.30 N ATOM 497 CA ILE A 33 -6.950 -5.333 -13.691 1.00 1.63 C ATOM 498 C ILE A 33 -7.627 -4.079 -13.138 1.00 2.02 C ATOM 499 O ILE A 33 -7.047 -3.009 -13.112 1.00 2.79 O ATOM 500 CB ILE A 33 -6.267 -6.084 -12.521 1.00 1.88 C ATOM 501 CG1 ILE A 33 -4.947 -6.761 -12.947 1.00 2.14 C ATOM 502 CG2 ILE A 33 -7.216 -7.153 -11.993 1.00 2.70 C ATOM 503 CD1 ILE A 33 -5.188 -7.769 -14.066 1.00 2.17 C ATOM 0 HA ILE A 33 -7.686 -5.994 -14.149 1.00 1.63 H new ATOM 0 HB ILE A 33 -6.033 -5.348 -11.752 1.00 1.88 H new ATOM 0 HG12 ILE A 33 -4.237 -6.004 -13.281 1.00 2.14 H new ATOM 0 HG13 ILE A 33 -4.498 -7.263 -12.090 1.00 2.14 H new ATOM 0 HG21 ILE A 33 -6.742 -7.686 -11.169 1.00 2.70 H new ATOM 0 HG22 ILE A 33 -8.134 -6.683 -11.640 1.00 2.70 H new ATOM 0 HG23 ILE A 33 -7.452 -7.856 -12.792 1.00 2.70 H new ATOM 0 HD11 ILE A 33 -4.243 -8.232 -14.348 1.00 2.17 H new ATOM 0 HD12 ILE A 33 -5.880 -8.537 -13.721 1.00 2.17 H new ATOM 0 HD13 ILE A 33 -5.614 -7.259 -14.930 1.00 2.17 H new ATOM 515 N HIS A 34 -8.846 -4.211 -12.676 1.00 2.04 N ATOM 516 CA HIS A 34 -9.563 -3.038 -12.097 1.00 2.43 C ATOM 517 C HIS A 34 -8.931 -2.706 -10.746 1.00 2.20 C ATOM 518 O HIS A 34 -8.689 -1.557 -10.426 1.00 2.54 O ATOM 519 CB HIS A 34 -11.047 -3.373 -11.907 1.00 3.07 C ATOM 520 CG HIS A 34 -11.184 -4.659 -11.136 1.00 3.01 C ATOM 521 ND1 HIS A 34 -11.143 -4.700 -9.752 1.00 3.92 N ATOM 522 CD2 HIS A 34 -11.362 -5.958 -11.543 1.00 3.05 C ATOM 523 CE1 HIS A 34 -11.293 -5.984 -9.378 1.00 4.05 C ATOM 524 NE2 HIS A 34 -11.430 -6.793 -10.433 1.00 3.48 N ATOM 0 H HIS A 34 -9.375 -5.083 -12.676 1.00 2.04 H new ATOM 0 HA HIS A 34 -9.483 -2.184 -12.769 1.00 2.43 H new ATOM 0 HB2 HIS A 34 -11.547 -2.564 -11.374 1.00 3.07 H new ATOM 0 HB3 HIS A 34 -11.536 -3.466 -12.877 1.00 3.07 H new ATOM 0 HD2 HIS A 34 -11.438 -6.283 -12.570 1.00 3.05 H new ATOM 0 HE1 HIS A 34 -11.302 -6.319 -8.351 1.00 4.05 H new ATOM 0 HE2 HIS A 34 -11.557 -7.805 -10.426 1.00 3.48 H new ATOM 532 N LYS A 35 -8.643 -3.714 -9.961 1.00 1.88 N ATOM 533 CA LYS A 35 -8.004 -3.481 -8.633 1.00 1.71 C ATOM 534 C LYS A 35 -6.489 -3.271 -8.810 1.00 1.55 C ATOM 535 O LYS A 35 -5.791 -2.952 -7.868 1.00 1.50 O ATOM 536 CB LYS A 35 -8.248 -4.694 -7.732 1.00 1.74 C ATOM 537 CG LYS A 35 -8.177 -4.265 -6.266 1.00 2.73 C ATOM 538 CD LYS A 35 -8.571 -5.440 -5.370 1.00 2.59 C ATOM 539 CE LYS A 35 -8.577 -4.988 -3.908 1.00 4.20 C ATOM 540 NZ LYS A 35 -9.921 -4.445 -3.561 1.00 5.11 N ATOM 0 H LYS A 35 -8.825 -4.692 -10.186 1.00 1.88 H new ATOM 0 HA LYS A 35 -8.438 -2.591 -8.177 1.00 1.71 H new ATOM 0 HB2 LYS A 35 -9.224 -5.130 -7.947 1.00 1.74 H new ATOM 0 HB3 LYS A 35 -7.504 -5.465 -7.933 1.00 1.74 H new ATOM 0 HG2 LYS A 35 -7.169 -3.931 -6.023 1.00 2.73 H new ATOM 0 HG3 LYS A 35 -8.844 -3.421 -6.091 1.00 2.73 H new ATOM 0 HD2 LYS A 35 -9.557 -5.811 -5.651 1.00 2.59 H new ATOM 0 HD3 LYS A 35 -7.870 -6.264 -5.504 1.00 2.59 H new ATOM 0 HE2 LYS A 35 -8.332 -5.827 -3.256 1.00 4.20 H new ATOM 0 HE3 LYS A 35 -7.813 -4.227 -3.748 1.00 4.20 H new ATOM 0 HZ1 LYS A 35 -9.925 -4.138 -2.567 1.00 5.11 H new ATOM 0 HZ2 LYS A 35 -10.137 -3.634 -4.175 1.00 5.11 H new ATOM 0 HZ3 LYS A 35 -10.640 -5.184 -3.698 1.00 5.11 H new ATOM 554 N TYR A 36 -5.976 -3.449 -10.008 1.00 1.53 N ATOM 555 CA TYR A 36 -4.518 -3.257 -10.250 1.00 1.43 C ATOM 556 C TYR A 36 -4.158 -1.773 -10.045 1.00 1.37 C ATOM 557 O TYR A 36 -3.029 -1.444 -9.734 1.00 1.41 O ATOM 558 CB TYR A 36 -4.201 -3.739 -11.682 1.00 1.46 C ATOM 559 CG TYR A 36 -2.846 -3.260 -12.156 1.00 1.56 C ATOM 560 CD1 TYR A 36 -1.734 -3.342 -11.310 1.00 1.76 C ATOM 561 CD2 TYR A 36 -2.705 -2.749 -13.449 1.00 2.75 C ATOM 562 CE1 TYR A 36 -0.483 -2.910 -11.756 1.00 1.87 C ATOM 563 CE2 TYR A 36 -1.454 -2.319 -13.899 1.00 2.86 C ATOM 564 CZ TYR A 36 -0.341 -2.399 -13.052 1.00 1.86 C ATOM 565 OH TYR A 36 0.895 -1.974 -13.496 1.00 2.05 O ATOM 0 H TYR A 36 -6.514 -3.721 -10.831 1.00 1.53 H new ATOM 0 HA TYR A 36 -3.919 -3.837 -9.548 1.00 1.43 H new ATOM 0 HB2 TYR A 36 -4.231 -4.828 -11.713 1.00 1.46 H new ATOM 0 HB3 TYR A 36 -4.971 -3.379 -12.364 1.00 1.46 H new ATOM 0 HD1 TYR A 36 -1.843 -3.740 -10.312 1.00 1.76 H new ATOM 0 HD2 TYR A 36 -3.564 -2.686 -14.101 1.00 2.75 H new ATOM 0 HE1 TYR A 36 0.374 -2.970 -11.102 1.00 1.87 H new ATOM 0 HE2 TYR A 36 -1.345 -1.925 -14.899 1.00 2.86 H new ATOM 0 HH TYR A 36 0.818 -1.649 -14.417 1.00 2.05 H new ATOM 575 N ASN A 37 -5.108 -0.883 -10.200 1.00 1.37 N ATOM 576 CA ASN A 37 -4.821 0.570 -9.995 1.00 1.32 C ATOM 577 C ASN A 37 -4.821 0.893 -8.491 1.00 1.19 C ATOM 578 O ASN A 37 -4.302 1.906 -8.067 1.00 1.12 O ATOM 579 CB ASN A 37 -5.896 1.406 -10.695 1.00 1.46 C ATOM 580 CG ASN A 37 -5.870 1.118 -12.197 1.00 1.83 C ATOM 581 OD1 ASN A 37 -4.819 0.903 -12.768 1.00 2.65 O ATOM 582 ND2 ASN A 37 -6.991 1.106 -12.866 1.00 2.75 N ATOM 0 H ASN A 37 -6.070 -1.101 -10.460 1.00 1.37 H new ATOM 0 HA ASN A 37 -3.843 0.806 -10.414 1.00 1.32 H new ATOM 0 HB2 ASN A 37 -6.878 1.170 -10.286 1.00 1.46 H new ATOM 0 HB3 ASN A 37 -5.722 2.467 -10.514 1.00 1.46 H new ATOM 0 HD21 ASN A 37 -6.985 0.916 -13.868 1.00 2.75 H new ATOM 0 HD22 ASN A 37 -7.873 1.286 -12.387 1.00 2.75 H new ATOM 589 N ALA A 38 -5.409 0.041 -7.688 1.00 1.21 N ATOM 590 CA ALA A 38 -5.461 0.279 -6.213 1.00 1.12 C ATOM 591 C ALA A 38 -4.057 0.202 -5.608 1.00 0.88 C ATOM 592 O ALA A 38 -3.744 0.882 -4.649 1.00 0.72 O ATOM 593 CB ALA A 38 -6.327 -0.817 -5.571 1.00 1.24 C ATOM 0 H ALA A 38 -5.861 -0.820 -7.996 1.00 1.21 H new ATOM 0 HA ALA A 38 -5.878 1.269 -6.027 1.00 1.12 H new ATOM 0 HB1 ALA A 38 -6.375 -0.658 -4.494 1.00 1.24 H new ATOM 0 HB2 ALA A 38 -7.333 -0.778 -5.989 1.00 1.24 H new ATOM 0 HB3 ALA A 38 -5.888 -1.794 -5.774 1.00 1.24 H new ATOM 599 N TYR A 39 -3.235 -0.658 -6.134 1.00 0.93 N ATOM 600 CA TYR A 39 -1.861 -0.842 -5.566 1.00 0.80 C ATOM 601 C TYR A 39 -0.875 0.099 -6.250 1.00 0.70 C ATOM 602 O TYR A 39 0.122 0.486 -5.673 1.00 0.62 O ATOM 603 CB TYR A 39 -1.384 -2.301 -5.747 1.00 0.98 C ATOM 604 CG TYR A 39 -2.566 -3.234 -5.917 1.00 1.22 C ATOM 605 CD1 TYR A 39 -3.504 -3.365 -4.888 1.00 1.84 C ATOM 606 CD2 TYR A 39 -2.735 -3.940 -7.112 1.00 2.13 C ATOM 607 CE1 TYR A 39 -4.610 -4.205 -5.052 1.00 2.00 C ATOM 608 CE2 TYR A 39 -3.837 -4.783 -7.275 1.00 2.32 C ATOM 609 CZ TYR A 39 -4.778 -4.916 -6.246 1.00 1.71 C ATOM 610 OH TYR A 39 -5.869 -5.744 -6.410 1.00 1.97 O ATOM 0 H TYR A 39 -3.451 -1.248 -6.938 1.00 0.93 H new ATOM 0 HA TYR A 39 -1.904 -0.612 -4.501 1.00 0.80 H new ATOM 0 HB2 TYR A 39 -0.732 -2.370 -6.617 1.00 0.98 H new ATOM 0 HB3 TYR A 39 -0.795 -2.606 -4.882 1.00 0.98 H new ATOM 0 HD1 TYR A 39 -3.374 -2.817 -3.966 1.00 1.84 H new ATOM 0 HD2 TYR A 39 -2.014 -3.834 -7.909 1.00 2.13 H new ATOM 0 HE1 TYR A 39 -5.335 -4.305 -4.257 1.00 2.00 H new ATOM 0 HE2 TYR A 39 -3.964 -5.333 -8.196 1.00 2.32 H new ATOM 0 HH TYR A 39 -5.592 -6.562 -6.872 1.00 1.97 H new ATOM 620 N ARG A 40 -1.137 0.468 -7.472 1.00 0.78 N ATOM 621 CA ARG A 40 -0.206 1.383 -8.185 1.00 0.74 C ATOM 622 C ARG A 40 -0.350 2.796 -7.608 1.00 0.69 C ATOM 623 O ARG A 40 0.615 3.527 -7.475 1.00 0.71 O ATOM 624 CB ARG A 40 -0.547 1.378 -9.682 1.00 0.88 C ATOM 625 CG ARG A 40 0.706 1.050 -10.506 1.00 0.93 C ATOM 626 CD ARG A 40 1.788 2.110 -10.268 1.00 1.12 C ATOM 627 NE ARG A 40 1.441 3.354 -11.023 1.00 2.27 N ATOM 628 CZ ARG A 40 2.047 4.500 -10.778 1.00 3.35 C ATOM 629 NH1 ARG A 40 2.984 4.601 -9.863 1.00 4.01 N ATOM 630 NH2 ARG A 40 1.708 5.559 -11.462 1.00 4.51 N ATOM 0 H ARG A 40 -1.955 0.176 -8.007 1.00 0.78 H new ATOM 0 HA ARG A 40 0.824 1.051 -8.055 1.00 0.74 H new ATOM 0 HB2 ARG A 40 -1.327 0.643 -9.883 1.00 0.88 H new ATOM 0 HB3 ARG A 40 -0.941 2.350 -9.977 1.00 0.88 H new ATOM 0 HG2 ARG A 40 1.084 0.066 -10.230 1.00 0.93 H new ATOM 0 HG3 ARG A 40 0.453 1.009 -11.565 1.00 0.93 H new ATOM 0 HD2 ARG A 40 1.870 2.329 -9.203 1.00 1.12 H new ATOM 0 HD3 ARG A 40 2.758 1.734 -10.592 1.00 1.12 H new ATOM 0 HE ARG A 40 0.720 3.315 -11.743 1.00 2.27 H new ATOM 0 HH11 ARG A 40 3.259 3.781 -9.322 1.00 4.01 H new ATOM 0 HH12 ARG A 40 3.437 5.499 -9.694 1.00 4.01 H new ATOM 0 HH21 ARG A 40 0.982 5.494 -12.176 1.00 4.51 H new ATOM 0 HH22 ARG A 40 2.169 6.451 -11.282 1.00 4.51 H new ATOM 644 N LYS A 41 -1.551 3.177 -7.257 1.00 0.72 N ATOM 645 CA LYS A 41 -1.776 4.536 -6.682 1.00 0.75 C ATOM 646 C LYS A 41 -1.400 4.534 -5.198 1.00 0.65 C ATOM 647 O LYS A 41 -0.895 5.512 -4.681 1.00 0.63 O ATOM 648 CB LYS A 41 -3.251 4.918 -6.836 1.00 0.90 C ATOM 649 CG LYS A 41 -3.434 5.758 -8.103 1.00 1.39 C ATOM 650 CD LYS A 41 -4.883 6.251 -8.190 1.00 1.66 C ATOM 651 CE LYS A 41 -5.691 5.343 -9.125 1.00 2.34 C ATOM 652 NZ LYS A 41 -6.081 6.108 -10.344 1.00 3.02 N ATOM 0 H LYS A 41 -2.389 2.602 -7.345 1.00 0.72 H new ATOM 0 HA LYS A 41 -1.156 5.260 -7.211 1.00 0.75 H new ATOM 0 HB2 LYS A 41 -3.866 4.020 -6.891 1.00 0.90 H new ATOM 0 HB3 LYS A 41 -3.585 5.480 -5.964 1.00 0.90 H new ATOM 0 HG2 LYS A 41 -2.751 6.607 -8.090 1.00 1.39 H new ATOM 0 HG3 LYS A 41 -3.188 5.164 -8.983 1.00 1.39 H new ATOM 0 HD2 LYS A 41 -5.334 6.258 -7.198 1.00 1.66 H new ATOM 0 HD3 LYS A 41 -4.905 7.277 -8.557 1.00 1.66 H new ATOM 0 HE2 LYS A 41 -5.099 4.471 -9.403 1.00 2.34 H new ATOM 0 HE3 LYS A 41 -6.580 4.975 -8.613 1.00 2.34 H new ATOM 0 HZ1 LYS A 41 -6.629 5.493 -10.979 1.00 3.02 H new ATOM 0 HZ2 LYS A 41 -6.660 6.927 -10.069 1.00 3.02 H new ATOM 0 HZ3 LYS A 41 -5.226 6.438 -10.835 1.00 3.02 H new ATOM 666 N ALA A 42 -1.642 3.445 -4.509 1.00 0.64 N ATOM 667 CA ALA A 42 -1.297 3.382 -3.056 1.00 0.61 C ATOM 668 C ALA A 42 0.216 3.516 -2.889 1.00 0.62 C ATOM 669 O ALA A 42 0.690 4.264 -2.059 1.00 0.77 O ATOM 670 CB ALA A 42 -1.753 2.044 -2.468 1.00 0.68 C ATOM 0 H ALA A 42 -2.063 2.598 -4.891 1.00 0.64 H new ATOM 0 HA ALA A 42 -1.801 4.195 -2.533 1.00 0.61 H new ATOM 0 HB1 ALA A 42 -1.498 2.006 -1.409 1.00 0.68 H new ATOM 0 HB2 ALA A 42 -2.832 1.944 -2.585 1.00 0.68 H new ATOM 0 HB3 ALA A 42 -1.254 1.228 -2.991 1.00 0.68 H new ATOM 676 N ALA A 43 0.971 2.795 -3.678 1.00 0.61 N ATOM 677 CA ALA A 43 2.457 2.872 -3.582 1.00 0.66 C ATOM 678 C ALA A 43 2.923 4.261 -4.025 1.00 0.62 C ATOM 679 O ALA A 43 3.954 4.740 -3.598 1.00 0.67 O ATOM 680 CB ALA A 43 3.081 1.808 -4.484 1.00 0.78 C ATOM 0 H ALA A 43 0.618 2.153 -4.388 1.00 0.61 H new ATOM 0 HA ALA A 43 2.767 2.698 -2.552 1.00 0.66 H new ATOM 0 HB1 ALA A 43 4.167 1.864 -4.414 1.00 0.78 H new ATOM 0 HB2 ALA A 43 2.747 0.820 -4.166 1.00 0.78 H new ATOM 0 HB3 ALA A 43 2.774 1.980 -5.516 1.00 0.78 H new ATOM 686 N SER A 44 2.171 4.914 -4.877 1.00 0.59 N ATOM 687 CA SER A 44 2.571 6.276 -5.336 1.00 0.61 C ATOM 688 C SER A 44 2.499 7.246 -4.152 1.00 0.52 C ATOM 689 O SER A 44 3.366 8.078 -3.962 1.00 0.53 O ATOM 690 CB SER A 44 1.620 6.744 -6.438 1.00 0.71 C ATOM 691 OG SER A 44 1.930 6.062 -7.646 1.00 1.58 O ATOM 0 H SER A 44 1.299 4.562 -5.273 1.00 0.59 H new ATOM 0 HA SER A 44 3.588 6.248 -5.726 1.00 0.61 H new ATOM 0 HB2 SER A 44 0.587 6.548 -6.151 1.00 0.71 H new ATOM 0 HB3 SER A 44 1.712 7.821 -6.581 1.00 0.71 H new ATOM 0 HG SER A 44 1.517 5.173 -7.635 1.00 1.58 H new ATOM 697 N VAL A 45 1.463 7.143 -3.358 1.00 0.52 N ATOM 698 CA VAL A 45 1.309 8.051 -2.181 1.00 0.50 C ATOM 699 C VAL A 45 1.958 7.431 -0.928 1.00 0.40 C ATOM 700 O VAL A 45 2.018 8.064 0.106 1.00 0.54 O ATOM 701 CB VAL A 45 -0.192 8.285 -1.931 1.00 0.61 C ATOM 702 CG1 VAL A 45 -0.890 6.942 -1.708 1.00 0.62 C ATOM 703 CG2 VAL A 45 -0.401 9.172 -0.695 1.00 0.62 C ATOM 0 H VAL A 45 0.712 6.463 -3.476 1.00 0.52 H new ATOM 0 HA VAL A 45 1.807 8.998 -2.388 1.00 0.50 H new ATOM 0 HB VAL A 45 -0.615 8.785 -2.802 1.00 0.61 H new ATOM 0 HG11 VAL A 45 -1.952 7.109 -1.531 1.00 0.62 H new ATOM 0 HG12 VAL A 45 -0.763 6.315 -2.591 1.00 0.62 H new ATOM 0 HG13 VAL A 45 -0.452 6.444 -0.843 1.00 0.62 H new ATOM 0 HG21 VAL A 45 -1.468 9.326 -0.534 1.00 0.62 H new ATOM 0 HG22 VAL A 45 0.031 8.685 0.179 1.00 0.62 H new ATOM 0 HG23 VAL A 45 0.085 10.135 -0.852 1.00 0.62 H new ATOM 713 N ILE A 46 2.423 6.206 -1.003 1.00 0.56 N ATOM 714 CA ILE A 46 3.044 5.563 0.196 1.00 0.62 C ATOM 715 C ILE A 46 4.561 5.831 0.203 1.00 0.55 C ATOM 716 O ILE A 46 5.103 6.349 1.161 1.00 0.61 O ATOM 717 CB ILE A 46 2.713 4.042 0.162 1.00 0.95 C ATOM 718 CG1 ILE A 46 1.461 3.801 1.019 1.00 0.78 C ATOM 719 CG2 ILE A 46 3.870 3.182 0.701 1.00 1.92 C ATOM 720 CD1 ILE A 46 1.035 2.330 0.950 1.00 1.96 C ATOM 0 H ILE A 46 2.399 5.626 -1.842 1.00 0.56 H new ATOM 0 HA ILE A 46 2.642 5.983 1.118 1.00 0.62 H new ATOM 0 HB ILE A 46 2.546 3.751 -0.875 1.00 0.95 H new ATOM 0 HG12 ILE A 46 1.663 4.079 2.054 1.00 0.78 H new ATOM 0 HG13 ILE A 46 0.647 4.438 0.671 1.00 0.78 H new ATOM 0 HG21 ILE A 46 3.592 2.129 0.657 1.00 1.92 H new ATOM 0 HG22 ILE A 46 4.760 3.348 0.094 1.00 1.92 H new ATOM 0 HG23 ILE A 46 4.079 3.459 1.734 1.00 1.92 H new ATOM 0 HD11 ILE A 46 0.147 2.179 1.563 1.00 1.96 H new ATOM 0 HD12 ILE A 46 0.812 2.064 -0.083 1.00 1.96 H new ATOM 0 HD13 ILE A 46 1.843 1.699 1.321 1.00 1.96 H new ATOM 732 N ALA A 47 5.243 5.458 -0.848 1.00 0.59 N ATOM 733 CA ALA A 47 6.724 5.660 -0.910 1.00 0.61 C ATOM 734 C ALA A 47 7.065 7.138 -0.689 1.00 0.57 C ATOM 735 O ALA A 47 8.025 7.463 -0.015 1.00 0.64 O ATOM 736 CB ALA A 47 7.233 5.194 -2.271 1.00 0.75 C ATOM 0 H ALA A 47 4.836 5.018 -1.673 1.00 0.59 H new ATOM 0 HA ALA A 47 7.206 5.078 -0.125 1.00 0.61 H new ATOM 0 HB1 ALA A 47 8.312 5.338 -2.325 1.00 0.75 H new ATOM 0 HB2 ALA A 47 7.001 4.137 -2.404 1.00 0.75 H new ATOM 0 HB3 ALA A 47 6.750 5.773 -3.058 1.00 0.75 H new ATOM 742 N LYS A 48 6.270 8.033 -1.219 1.00 0.54 N ATOM 743 CA LYS A 48 6.534 9.487 -0.999 1.00 0.59 C ATOM 744 C LYS A 48 6.262 9.782 0.478 1.00 0.60 C ATOM 745 O LYS A 48 6.928 10.582 1.105 1.00 0.72 O ATOM 746 CB LYS A 48 5.596 10.319 -1.876 1.00 0.63 C ATOM 747 CG LYS A 48 5.996 11.794 -1.799 1.00 1.91 C ATOM 748 CD LYS A 48 4.955 12.643 -2.531 1.00 2.26 C ATOM 749 CE LYS A 48 5.245 14.126 -2.292 1.00 3.55 C ATOM 750 NZ LYS A 48 4.674 14.930 -3.409 1.00 4.04 N ATOM 0 H LYS A 48 5.453 7.821 -1.792 1.00 0.54 H new ATOM 0 HA LYS A 48 7.562 9.739 -1.259 1.00 0.59 H new ATOM 0 HB2 LYS A 48 5.644 9.972 -2.908 1.00 0.63 H new ATOM 0 HB3 LYS A 48 4.565 10.193 -1.545 1.00 0.63 H new ATOM 0 HG2 LYS A 48 6.070 12.108 -0.758 1.00 1.91 H new ATOM 0 HG3 LYS A 48 6.979 11.939 -2.246 1.00 1.91 H new ATOM 0 HD2 LYS A 48 4.978 12.425 -3.599 1.00 2.26 H new ATOM 0 HD3 LYS A 48 3.954 12.396 -2.177 1.00 2.26 H new ATOM 0 HE2 LYS A 48 4.813 14.444 -1.343 1.00 3.55 H new ATOM 0 HE3 LYS A 48 6.320 14.291 -2.224 1.00 3.55 H new ATOM 0 HZ1 LYS A 48 4.871 15.938 -3.247 1.00 4.04 H new ATOM 0 HZ2 LYS A 48 5.106 14.633 -4.307 1.00 4.04 H new ATOM 0 HZ3 LYS A 48 3.646 14.781 -3.454 1.00 4.04 H new ATOM 764 N TYR A 49 5.294 9.102 1.035 1.00 0.61 N ATOM 765 CA TYR A 49 4.946 9.265 2.475 1.00 0.71 C ATOM 766 C TYR A 49 6.187 8.959 3.334 1.00 0.72 C ATOM 767 O TYR A 49 7.033 8.198 2.907 1.00 0.82 O ATOM 768 CB TYR A 49 3.845 8.237 2.793 1.00 1.06 C ATOM 769 CG TYR A 49 2.880 8.750 3.836 1.00 0.80 C ATOM 770 CD1 TYR A 49 2.405 10.066 3.784 1.00 1.81 C ATOM 771 CD2 TYR A 49 2.456 7.894 4.861 1.00 1.54 C ATOM 772 CE1 TYR A 49 1.514 10.525 4.756 1.00 2.10 C ATOM 773 CE2 TYR A 49 1.560 8.356 5.832 1.00 1.47 C ATOM 774 CZ TYR A 49 1.090 9.672 5.780 1.00 1.26 C ATOM 775 OH TYR A 49 0.207 10.127 6.737 1.00 1.70 O ATOM 0 H TYR A 49 4.717 8.424 0.538 1.00 0.61 H new ATOM 0 HA TYR A 49 4.609 10.280 2.685 1.00 0.71 H new ATOM 0 HB2 TYR A 49 3.299 7.996 1.881 1.00 1.06 H new ATOM 0 HB3 TYR A 49 4.302 7.312 3.145 1.00 1.06 H new ATOM 0 HD1 TYR A 49 2.728 10.726 2.992 1.00 1.81 H new ATOM 0 HD2 TYR A 49 2.820 6.878 4.902 1.00 1.54 H new ATOM 0 HE1 TYR A 49 1.151 11.542 4.717 1.00 2.10 H new ATOM 0 HE2 TYR A 49 1.232 7.696 6.621 1.00 1.47 H new ATOM 0 HH TYR A 49 0.015 9.407 7.374 1.00 1.70 H new ATOM 785 N PRO A 50 6.271 9.522 4.532 1.00 0.79 N ATOM 786 CA PRO A 50 7.413 9.246 5.416 1.00 0.94 C ATOM 787 C PRO A 50 7.477 7.747 5.757 1.00 1.05 C ATOM 788 O PRO A 50 8.467 7.284 6.287 1.00 1.27 O ATOM 789 CB PRO A 50 7.164 10.090 6.674 1.00 1.09 C ATOM 790 CG PRO A 50 5.896 10.940 6.421 1.00 1.04 C ATOM 791 CD PRO A 50 5.279 10.466 5.098 1.00 0.90 C ATOM 0 HA PRO A 50 8.365 9.497 4.949 1.00 0.94 H new ATOM 0 HB2 PRO A 50 7.028 9.449 7.545 1.00 1.09 H new ATOM 0 HB3 PRO A 50 8.021 10.732 6.881 1.00 1.09 H new ATOM 0 HG2 PRO A 50 5.186 10.822 7.239 1.00 1.04 H new ATOM 0 HG3 PRO A 50 6.149 11.999 6.369 1.00 1.04 H new ATOM 0 HD2 PRO A 50 4.318 9.978 5.262 1.00 0.90 H new ATOM 0 HD3 PRO A 50 5.100 11.303 4.423 1.00 0.90 H new ATOM 799 N HIS A 51 6.431 6.982 5.453 1.00 1.01 N ATOM 800 CA HIS A 51 6.421 5.510 5.738 1.00 1.22 C ATOM 801 C HIS A 51 6.055 5.254 7.198 1.00 1.14 C ATOM 802 O HIS A 51 5.677 6.155 7.915 1.00 1.77 O ATOM 803 CB HIS A 51 7.774 4.848 5.425 1.00 1.80 C ATOM 804 CG HIS A 51 8.324 5.375 4.126 1.00 1.57 C ATOM 805 ND1 HIS A 51 9.558 5.999 4.046 1.00 2.37 N ATOM 806 CD2 HIS A 51 7.820 5.372 2.850 1.00 2.40 C ATOM 807 CE1 HIS A 51 9.755 6.343 2.760 1.00 2.82 C ATOM 808 NE2 HIS A 51 8.726 5.984 1.989 1.00 3.09 N ATOM 0 H HIS A 51 5.579 7.331 5.014 1.00 1.01 H new ATOM 0 HA HIS A 51 5.671 5.065 5.085 1.00 1.22 H new ATOM 0 HB2 HIS A 51 8.479 5.045 6.233 1.00 1.80 H new ATOM 0 HB3 HIS A 51 7.652 3.766 5.364 1.00 1.80 H new ATOM 0 HD2 HIS A 51 6.866 4.958 2.558 1.00 2.40 H new ATOM 0 HE1 HIS A 51 10.638 6.848 2.396 1.00 2.82 H new ATOM 0 HE2 HIS A 51 8.625 6.128 0.984 1.00 3.09 H new ATOM 816 N LYS A 52 6.163 4.006 7.615 1.00 1.03 N ATOM 817 CA LYS A 52 5.827 3.564 9.019 1.00 1.06 C ATOM 818 C LYS A 52 4.688 4.387 9.646 1.00 1.07 C ATOM 819 O LYS A 52 4.895 5.477 10.147 1.00 1.93 O ATOM 820 CB LYS A 52 7.068 3.600 9.942 1.00 1.41 C ATOM 821 CG LYS A 52 8.025 4.758 9.603 1.00 2.44 C ATOM 822 CD LYS A 52 7.563 6.040 10.303 1.00 3.29 C ATOM 823 CE LYS A 52 8.780 6.814 10.817 1.00 4.36 C ATOM 824 NZ LYS A 52 9.347 7.635 9.711 1.00 5.64 N ATOM 0 H LYS A 52 6.483 3.246 7.015 1.00 1.03 H new ATOM 0 HA LYS A 52 5.483 2.534 8.929 1.00 1.06 H new ATOM 0 HB2 LYS A 52 6.743 3.694 10.978 1.00 1.41 H new ATOM 0 HB3 LYS A 52 7.604 2.655 9.860 1.00 1.41 H new ATOM 0 HG2 LYS A 52 9.038 4.507 9.917 1.00 2.44 H new ATOM 0 HG3 LYS A 52 8.054 4.913 8.524 1.00 2.44 H new ATOM 0 HD2 LYS A 52 6.992 6.659 9.610 1.00 3.29 H new ATOM 0 HD3 LYS A 52 6.899 5.794 11.132 1.00 3.29 H new ATOM 0 HE2 LYS A 52 8.492 7.455 11.650 1.00 4.36 H new ATOM 0 HE3 LYS A 52 9.533 6.122 11.194 1.00 4.36 H new ATOM 0 HZ1 LYS A 52 10.174 8.162 10.058 1.00 5.64 H new ATOM 0 HZ2 LYS A 52 9.636 7.013 8.930 1.00 5.64 H new ATOM 0 HZ3 LYS A 52 8.627 8.305 9.372 1.00 5.64 H new ATOM 838 N ILE A 53 3.491 3.854 9.640 1.00 1.12 N ATOM 839 CA ILE A 53 2.339 4.583 10.251 1.00 1.30 C ATOM 840 C ILE A 53 1.838 3.796 11.464 1.00 1.43 C ATOM 841 O ILE A 53 1.800 2.579 11.453 1.00 1.57 O ATOM 842 CB ILE A 53 1.200 4.750 9.233 1.00 1.40 C ATOM 843 CG1 ILE A 53 0.793 3.370 8.647 1.00 1.76 C ATOM 844 CG2 ILE A 53 1.630 5.728 8.128 1.00 1.67 C ATOM 845 CD1 ILE A 53 1.666 2.969 7.444 1.00 2.82 C ATOM 0 H ILE A 53 3.263 2.945 9.238 1.00 1.12 H new ATOM 0 HA ILE A 53 2.669 5.575 10.560 1.00 1.30 H new ATOM 0 HB ILE A 53 0.325 5.166 9.733 1.00 1.40 H new ATOM 0 HG12 ILE A 53 0.875 2.609 9.423 1.00 1.76 H new ATOM 0 HG13 ILE A 53 -0.253 3.401 8.341 1.00 1.76 H new ATOM 0 HG21 ILE A 53 0.819 5.843 7.409 1.00 1.67 H new ATOM 0 HG22 ILE A 53 1.863 6.697 8.570 1.00 1.67 H new ATOM 0 HG23 ILE A 53 2.513 5.339 7.621 1.00 1.67 H new ATOM 0 HD11 ILE A 53 1.344 1.998 7.069 1.00 2.82 H new ATOM 0 HD12 ILE A 53 1.564 3.715 6.656 1.00 2.82 H new ATOM 0 HD13 ILE A 53 2.709 2.910 7.755 1.00 2.82 H new ATOM 857 N LYS A 54 1.464 4.482 12.514 1.00 1.58 N ATOM 858 CA LYS A 54 0.975 3.781 13.739 1.00 1.79 C ATOM 859 C LYS A 54 -0.538 3.565 13.651 1.00 1.84 C ATOM 860 O LYS A 54 -1.072 2.635 14.225 1.00 2.28 O ATOM 861 CB LYS A 54 1.297 4.624 14.976 1.00 2.14 C ATOM 862 CG LYS A 54 0.734 6.037 14.800 1.00 3.48 C ATOM 863 CD LYS A 54 0.672 6.737 16.159 1.00 4.03 C ATOM 864 CE LYS A 54 -0.525 7.688 16.189 1.00 5.67 C ATOM 865 NZ LYS A 54 -0.719 8.200 17.576 1.00 6.22 N ATOM 0 H LYS A 54 1.476 5.500 12.575 1.00 1.58 H new ATOM 0 HA LYS A 54 1.471 2.814 13.816 1.00 1.79 H new ATOM 0 HB2 LYS A 54 0.870 4.160 15.865 1.00 2.14 H new ATOM 0 HB3 LYS A 54 2.376 4.668 15.127 1.00 2.14 H new ATOM 0 HG2 LYS A 54 1.361 6.607 14.114 1.00 3.48 H new ATOM 0 HG3 LYS A 54 -0.261 5.991 14.358 1.00 3.48 H new ATOM 0 HD2 LYS A 54 0.584 5.999 16.956 1.00 4.03 H new ATOM 0 HD3 LYS A 54 1.594 7.290 16.337 1.00 4.03 H new ATOM 0 HE2 LYS A 54 -0.360 8.519 15.503 1.00 5.67 H new ATOM 0 HE3 LYS A 54 -1.423 7.170 15.852 1.00 5.67 H new ATOM 0 HZ1 LYS A 54 -1.533 8.847 17.597 1.00 6.22 H new ATOM 0 HZ2 LYS A 54 -0.895 7.402 18.219 1.00 6.22 H new ATOM 0 HZ3 LYS A 54 0.135 8.709 17.881 1.00 6.22 H new ATOM 879 N SER A 55 -1.232 4.420 12.942 1.00 1.81 N ATOM 880 CA SER A 55 -2.711 4.270 12.822 1.00 2.02 C ATOM 881 C SER A 55 -3.062 3.688 11.452 1.00 1.74 C ATOM 882 O SER A 55 -2.542 4.112 10.437 1.00 2.69 O ATOM 883 CB SER A 55 -3.375 5.638 12.977 1.00 2.47 C ATOM 884 OG SER A 55 -2.601 6.438 13.862 1.00 3.12 O ATOM 0 H SER A 55 -0.836 5.216 12.441 1.00 1.81 H new ATOM 0 HA SER A 55 -3.069 3.598 13.602 1.00 2.02 H new ATOM 0 HB2 SER A 55 -3.459 6.126 12.006 1.00 2.47 H new ATOM 0 HB3 SER A 55 -4.387 5.522 13.364 1.00 2.47 H new ATOM 0 HG SER A 55 -3.023 7.317 13.962 1.00 3.12 H new ATOM 890 N GLY A 56 -3.947 2.724 11.419 1.00 1.46 N ATOM 891 CA GLY A 56 -4.348 2.112 10.118 1.00 1.45 C ATOM 892 C GLY A 56 -5.139 3.135 9.298 1.00 1.34 C ATOM 893 O GLY A 56 -5.134 3.105 8.082 1.00 1.41 O ATOM 0 H GLY A 56 -4.410 2.334 12.240 1.00 1.46 H new ATOM 0 HA2 GLY A 56 -3.464 1.792 9.566 1.00 1.45 H new ATOM 0 HA3 GLY A 56 -4.954 1.223 10.293 1.00 1.45 H new ATOM 897 N ALA A 57 -5.816 4.042 9.960 1.00 1.50 N ATOM 898 CA ALA A 57 -6.610 5.077 9.233 1.00 1.58 C ATOM 899 C ALA A 57 -5.682 5.965 8.390 1.00 1.35 C ATOM 900 O ALA A 57 -6.133 6.674 7.510 1.00 1.35 O ATOM 901 CB ALA A 57 -7.357 5.944 10.247 1.00 1.87 C ATOM 0 H ALA A 57 -5.852 4.109 10.977 1.00 1.50 H new ATOM 0 HA ALA A 57 -7.321 4.581 8.573 1.00 1.58 H new ATOM 0 HB1 ALA A 57 -7.938 6.701 9.720 1.00 1.87 H new ATOM 0 HB2 ALA A 57 -8.027 5.318 10.837 1.00 1.87 H new ATOM 0 HB3 ALA A 57 -6.640 6.431 10.907 1.00 1.87 H new ATOM 907 N GLU A 58 -4.394 5.937 8.649 1.00 1.23 N ATOM 908 CA GLU A 58 -3.444 6.782 7.861 1.00 1.07 C ATOM 909 C GLU A 58 -3.541 6.427 6.374 1.00 0.91 C ATOM 910 O GLU A 58 -3.720 7.285 5.535 1.00 0.89 O ATOM 911 CB GLU A 58 -2.015 6.531 8.351 1.00 1.19 C ATOM 912 CG GLU A 58 -1.842 7.125 9.750 1.00 1.81 C ATOM 913 CD GLU A 58 -1.425 8.593 9.635 1.00 2.18 C ATOM 914 OE1 GLU A 58 -2.018 9.296 8.834 1.00 3.46 O ATOM 915 OE2 GLU A 58 -0.520 8.990 10.351 1.00 2.63 O ATOM 0 H GLU A 58 -3.962 5.364 9.374 1.00 1.23 H new ATOM 0 HA GLU A 58 -3.701 7.833 7.997 1.00 1.07 H new ATOM 0 HB2 GLU A 58 -1.809 5.461 8.371 1.00 1.19 H new ATOM 0 HB3 GLU A 58 -1.299 6.981 7.663 1.00 1.19 H new ATOM 0 HG2 GLU A 58 -2.774 7.044 10.309 1.00 1.81 H new ATOM 0 HG3 GLU A 58 -1.089 6.565 10.304 1.00 1.81 H new ATOM 922 N ALA A 59 -3.426 5.164 6.041 1.00 0.93 N ATOM 923 CA ALA A 59 -3.512 4.747 4.606 1.00 0.92 C ATOM 924 C ALA A 59 -4.842 5.210 3.995 1.00 1.00 C ATOM 925 O ALA A 59 -4.966 5.339 2.791 1.00 1.08 O ATOM 926 CB ALA A 59 -3.416 3.223 4.514 1.00 1.12 C ATOM 0 H ALA A 59 -3.276 4.402 6.703 1.00 0.93 H new ATOM 0 HA ALA A 59 -2.691 5.205 4.055 1.00 0.92 H new ATOM 0 HB1 ALA A 59 -3.478 2.917 3.470 1.00 1.12 H new ATOM 0 HB2 ALA A 59 -2.466 2.892 4.933 1.00 1.12 H new ATOM 0 HB3 ALA A 59 -4.236 2.772 5.074 1.00 1.12 H new ATOM 932 N LYS A 60 -5.835 5.454 4.814 1.00 1.08 N ATOM 933 CA LYS A 60 -7.158 5.901 4.288 1.00 1.24 C ATOM 934 C LYS A 60 -7.061 7.339 3.765 1.00 1.25 C ATOM 935 O LYS A 60 -7.519 7.641 2.679 1.00 1.47 O ATOM 936 CB LYS A 60 -8.196 5.836 5.412 1.00 1.38 C ATOM 937 CG LYS A 60 -9.543 5.387 4.843 1.00 1.98 C ATOM 938 CD LYS A 60 -10.297 4.576 5.899 1.00 2.15 C ATOM 939 CE LYS A 60 -11.199 3.550 5.209 1.00 3.20 C ATOM 940 NZ LYS A 60 -11.965 2.792 6.238 1.00 3.60 N ATOM 0 H LYS A 60 -5.784 5.362 5.829 1.00 1.08 H new ATOM 0 HA LYS A 60 -7.457 5.246 3.469 1.00 1.24 H new ATOM 0 HB2 LYS A 60 -7.867 5.141 6.185 1.00 1.38 H new ATOM 0 HB3 LYS A 60 -8.297 6.813 5.884 1.00 1.38 H new ATOM 0 HG2 LYS A 60 -10.132 6.255 4.546 1.00 1.98 H new ATOM 0 HG3 LYS A 60 -9.389 4.785 3.948 1.00 1.98 H new ATOM 0 HD2 LYS A 60 -9.590 4.070 6.557 1.00 2.15 H new ATOM 0 HD3 LYS A 60 -10.895 5.240 6.524 1.00 2.15 H new ATOM 0 HE2 LYS A 60 -11.885 4.053 4.527 1.00 3.20 H new ATOM 0 HE3 LYS A 60 -10.598 2.866 4.610 1.00 3.20 H new ATOM 0 HZ1 LYS A 60 -12.578 2.094 5.770 1.00 3.60 H new ATOM 0 HZ2 LYS A 60 -11.303 2.301 6.872 1.00 3.60 H new ATOM 0 HZ3 LYS A 60 -12.549 3.451 6.791 1.00 3.60 H new ATOM 954 N LYS A 61 -6.480 8.230 4.533 1.00 1.11 N ATOM 955 CA LYS A 61 -6.369 9.651 4.083 1.00 1.21 C ATOM 956 C LYS A 61 -5.363 9.762 2.933 1.00 1.02 C ATOM 957 O LYS A 61 -5.470 10.634 2.093 1.00 1.19 O ATOM 958 CB LYS A 61 -5.917 10.533 5.254 1.00 1.28 C ATOM 959 CG LYS A 61 -4.564 10.050 5.783 1.00 1.56 C ATOM 960 CD LYS A 61 -3.989 11.095 6.741 1.00 1.67 C ATOM 961 CE LYS A 61 -3.336 12.221 5.938 1.00 1.99 C ATOM 962 NZ LYS A 61 -3.217 13.436 6.793 1.00 2.60 N ATOM 0 H LYS A 61 -6.079 8.034 5.450 1.00 1.11 H new ATOM 0 HA LYS A 61 -7.345 9.989 3.734 1.00 1.21 H new ATOM 0 HB2 LYS A 61 -5.840 11.571 4.930 1.00 1.28 H new ATOM 0 HB3 LYS A 61 -6.660 10.502 6.051 1.00 1.28 H new ATOM 0 HG2 LYS A 61 -4.682 9.096 6.297 1.00 1.56 H new ATOM 0 HG3 LYS A 61 -3.876 9.883 4.954 1.00 1.56 H new ATOM 0 HD2 LYS A 61 -4.780 11.497 7.374 1.00 1.67 H new ATOM 0 HD3 LYS A 61 -3.256 10.633 7.402 1.00 1.67 H new ATOM 0 HE2 LYS A 61 -2.351 11.910 5.590 1.00 1.99 H new ATOM 0 HE3 LYS A 61 -3.931 12.443 5.052 1.00 1.99 H new ATOM 0 HZ1 LYS A 61 -2.773 14.202 6.248 1.00 2.60 H new ATOM 0 HZ2 LYS A 61 -4.163 13.736 7.104 1.00 2.60 H new ATOM 0 HZ3 LYS A 61 -2.632 13.219 7.625 1.00 2.60 H new ATOM 976 N LEU A 62 -4.387 8.887 2.891 1.00 0.82 N ATOM 977 CA LEU A 62 -3.369 8.941 1.796 1.00 0.96 C ATOM 978 C LEU A 62 -4.075 8.812 0.427 1.00 1.31 C ATOM 979 O LEU A 62 -4.605 7.762 0.128 1.00 1.66 O ATOM 980 CB LEU A 62 -2.383 7.780 1.958 1.00 1.05 C ATOM 981 CG LEU A 62 -1.588 7.948 3.257 1.00 0.99 C ATOM 982 CD1 LEU A 62 -0.771 6.678 3.530 1.00 1.24 C ATOM 983 CD2 LEU A 62 -0.643 9.153 3.140 1.00 1.03 C ATOM 0 H LEU A 62 -4.252 8.137 3.569 1.00 0.82 H new ATOM 0 HA LEU A 62 -2.835 9.890 1.848 1.00 0.96 H new ATOM 0 HB2 LEU A 62 -2.922 6.833 1.971 1.00 1.05 H new ATOM 0 HB3 LEU A 62 -1.703 7.748 1.107 1.00 1.05 H new ATOM 0 HG LEU A 62 -2.282 8.116 4.080 1.00 0.99 H new ATOM 0 HD11 LEU A 62 -0.207 6.800 4.454 1.00 1.24 H new ATOM 0 HD12 LEU A 62 -1.444 5.826 3.626 1.00 1.24 H new ATOM 0 HD13 LEU A 62 -0.081 6.505 2.704 1.00 1.24 H new ATOM 0 HD21 LEU A 62 -0.081 9.266 4.067 1.00 1.03 H new ATOM 0 HD22 LEU A 62 0.049 8.994 2.313 1.00 1.03 H new ATOM 0 HD23 LEU A 62 -1.226 10.056 2.956 1.00 1.03 H new ATOM 995 N PRO A 63 -4.078 9.868 -0.379 1.00 1.39 N ATOM 996 CA PRO A 63 -4.732 9.814 -1.699 1.00 1.80 C ATOM 997 C PRO A 63 -4.057 8.757 -2.581 1.00 2.21 C ATOM 998 O PRO A 63 -3.105 9.043 -3.285 1.00 3.21 O ATOM 999 CB PRO A 63 -4.545 11.217 -2.297 1.00 1.91 C ATOM 1000 CG PRO A 63 -3.736 12.060 -1.281 1.00 1.71 C ATOM 1001 CD PRO A 63 -3.453 11.175 -0.059 1.00 1.34 C ATOM 0 HA PRO A 63 -5.785 9.541 -1.627 1.00 1.80 H new ATOM 0 HB2 PRO A 63 -4.019 11.159 -3.250 1.00 1.91 H new ATOM 0 HB3 PRO A 63 -5.512 11.680 -2.494 1.00 1.91 H new ATOM 0 HG2 PRO A 63 -2.803 12.405 -1.727 1.00 1.71 H new ATOM 0 HG3 PRO A 63 -4.297 12.948 -0.988 1.00 1.71 H new ATOM 0 HD2 PRO A 63 -2.382 11.069 0.112 1.00 1.34 H new ATOM 0 HD3 PRO A 63 -3.879 11.605 0.847 1.00 1.34 H new ATOM 1009 N GLY A 64 -4.542 7.541 -2.547 1.00 2.01 N ATOM 1010 CA GLY A 64 -3.931 6.463 -3.382 1.00 2.45 C ATOM 1011 C GLY A 64 -4.106 5.110 -2.690 1.00 2.17 C ATOM 1012 O GLY A 64 -4.291 4.095 -3.334 1.00 2.34 O ATOM 0 H GLY A 64 -5.335 7.249 -1.976 1.00 2.01 H new ATOM 0 HA2 GLY A 64 -4.400 6.442 -4.366 1.00 2.45 H new ATOM 0 HA3 GLY A 64 -2.872 6.668 -3.538 1.00 2.45 H new ATOM 1016 N VAL A 65 -4.047 5.091 -1.382 1.00 1.94 N ATOM 1017 CA VAL A 65 -4.206 3.802 -0.637 1.00 1.87 C ATOM 1018 C VAL A 65 -5.614 3.749 -0.038 1.00 1.78 C ATOM 1019 O VAL A 65 -6.409 4.652 -0.225 1.00 2.22 O ATOM 1020 CB VAL A 65 -3.169 3.675 0.504 1.00 1.89 C ATOM 1021 CG1 VAL A 65 -2.796 2.198 0.679 1.00 2.07 C ATOM 1022 CG2 VAL A 65 -1.891 4.473 0.197 1.00 2.19 C ATOM 0 H VAL A 65 -3.896 5.912 -0.796 1.00 1.94 H new ATOM 0 HA VAL A 65 -4.048 2.980 -1.335 1.00 1.87 H new ATOM 0 HB VAL A 65 -3.616 4.075 1.414 1.00 1.89 H new ATOM 0 HG11 VAL A 65 -2.065 2.100 1.482 1.00 2.07 H new ATOM 0 HG12 VAL A 65 -3.689 1.624 0.929 1.00 2.07 H new ATOM 0 HG13 VAL A 65 -2.369 1.818 -0.249 1.00 2.07 H new ATOM 0 HG21 VAL A 65 -1.185 4.361 1.020 1.00 2.19 H new ATOM 0 HG22 VAL A 65 -1.440 4.098 -0.722 1.00 2.19 H new ATOM 0 HG23 VAL A 65 -2.141 5.527 0.075 1.00 2.19 H new ATOM 1032 N GLY A 66 -5.927 2.701 0.680 1.00 2.21 N ATOM 1033 CA GLY A 66 -7.282 2.583 1.295 1.00 2.26 C ATOM 1034 C GLY A 66 -7.953 1.302 0.799 1.00 2.18 C ATOM 1035 O GLY A 66 -7.384 0.553 0.029 1.00 3.59 O ATOM 0 H GLY A 66 -5.299 1.919 0.867 1.00 2.21 H new ATOM 0 HA2 GLY A 66 -7.200 2.567 2.382 1.00 2.26 H new ATOM 0 HA3 GLY A 66 -7.889 3.450 1.034 1.00 2.26 H new ATOM 1039 N THR A 67 -9.164 1.045 1.234 1.00 1.52 N ATOM 1040 CA THR A 67 -9.883 -0.190 0.788 1.00 1.88 C ATOM 1041 C THR A 67 -9.079 -1.428 1.215 1.00 1.79 C ATOM 1042 O THR A 67 -8.292 -1.371 2.142 1.00 2.88 O ATOM 1043 CB THR A 67 -10.046 -0.163 -0.739 1.00 3.04 C ATOM 1044 OG1 THR A 67 -10.005 1.181 -1.200 1.00 3.22 O ATOM 1045 CG2 THR A 67 -11.388 -0.792 -1.128 1.00 3.96 C ATOM 0 H THR A 67 -9.686 1.638 1.879 1.00 1.52 H new ATOM 0 HA THR A 67 -10.870 -0.231 1.248 1.00 1.88 H new ATOM 0 HB THR A 67 -9.234 -0.730 -1.195 1.00 3.04 H new ATOM 0 HG1 THR A 67 -10.107 1.196 -2.175 1.00 3.22 H new ATOM 0 HG21 THR A 67 -11.499 -0.771 -2.212 1.00 3.96 H new ATOM 0 HG22 THR A 67 -11.420 -1.825 -0.780 1.00 3.96 H new ATOM 0 HG23 THR A 67 -12.200 -0.229 -0.669 1.00 3.96 H new ATOM 1053 N LYS A 68 -9.267 -2.547 0.552 1.00 1.73 N ATOM 1054 CA LYS A 68 -8.516 -3.788 0.920 1.00 1.69 C ATOM 1055 C LYS A 68 -7.003 -3.521 0.908 1.00 1.32 C ATOM 1056 O LYS A 68 -6.241 -4.218 1.552 1.00 1.44 O ATOM 1057 CB LYS A 68 -8.842 -4.894 -0.086 1.00 2.42 C ATOM 1058 CG LYS A 68 -8.245 -6.217 0.397 1.00 3.74 C ATOM 1059 CD LYS A 68 -8.730 -7.355 -0.504 1.00 4.18 C ATOM 1060 CE LYS A 68 -10.084 -7.863 -0.004 1.00 4.39 C ATOM 1061 NZ LYS A 68 -10.405 -9.158 -0.667 1.00 5.45 N ATOM 0 H LYS A 68 -9.912 -2.652 -0.231 1.00 1.73 H new ATOM 0 HA LYS A 68 -8.813 -4.096 1.922 1.00 1.69 H new ATOM 0 HB2 LYS A 68 -9.922 -4.990 -0.199 1.00 2.42 H new ATOM 0 HB3 LYS A 68 -8.440 -4.638 -1.066 1.00 2.42 H new ATOM 0 HG2 LYS A 68 -7.156 -6.165 0.380 1.00 3.74 H new ATOM 0 HG3 LYS A 68 -8.539 -6.406 1.429 1.00 3.74 H new ATOM 0 HD2 LYS A 68 -8.818 -7.006 -1.533 1.00 4.18 H new ATOM 0 HD3 LYS A 68 -8.003 -8.167 -0.505 1.00 4.18 H new ATOM 0 HE2 LYS A 68 -10.059 -7.993 1.078 1.00 4.39 H new ATOM 0 HE3 LYS A 68 -10.861 -7.130 -0.219 1.00 4.39 H new ATOM 0 HZ1 LYS A 68 -11.325 -9.503 -0.327 1.00 5.45 H new ATOM 0 HZ2 LYS A 68 -10.446 -9.020 -1.697 1.00 5.45 H new ATOM 0 HZ3 LYS A 68 -9.668 -9.856 -0.440 1.00 5.45 H new ATOM 1075 N ILE A 69 -6.564 -2.521 0.181 1.00 1.02 N ATOM 1076 CA ILE A 69 -5.102 -2.210 0.129 1.00 0.74 C ATOM 1077 C ILE A 69 -4.612 -1.842 1.531 1.00 0.78 C ATOM 1078 O ILE A 69 -3.581 -2.307 1.979 1.00 0.84 O ATOM 1079 CB ILE A 69 -4.857 -1.029 -0.812 1.00 0.54 C ATOM 1080 CG1 ILE A 69 -5.503 -1.305 -2.178 1.00 0.68 C ATOM 1081 CG2 ILE A 69 -3.351 -0.824 -0.991 1.00 0.80 C ATOM 1082 CD1 ILE A 69 -6.177 -0.031 -2.699 1.00 2.21 C ATOM 0 H ILE A 69 -7.156 -1.907 -0.378 1.00 1.02 H new ATOM 0 HA ILE A 69 -4.562 -3.084 -0.236 1.00 0.74 H new ATOM 0 HB ILE A 69 -5.300 -0.131 -0.382 1.00 0.54 H new ATOM 0 HG12 ILE A 69 -4.747 -1.644 -2.887 1.00 0.68 H new ATOM 0 HG13 ILE A 69 -6.237 -2.106 -2.088 1.00 0.68 H new ATOM 0 HG21 ILE A 69 -3.175 0.017 -1.661 1.00 0.80 H new ATOM 0 HG22 ILE A 69 -2.894 -0.618 -0.023 1.00 0.80 H new ATOM 0 HG23 ILE A 69 -2.909 -1.725 -1.416 1.00 0.80 H new ATOM 0 HD11 ILE A 69 -6.634 -0.231 -3.668 1.00 2.21 H new ATOM 0 HD12 ILE A 69 -6.945 0.288 -1.995 1.00 2.21 H new ATOM 0 HD13 ILE A 69 -5.432 0.757 -2.805 1.00 2.21 H new ATOM 1094 N ALA A 70 -5.348 -1.009 2.224 1.00 0.81 N ATOM 1095 CA ALA A 70 -4.938 -0.601 3.600 1.00 0.91 C ATOM 1096 C ALA A 70 -4.845 -1.838 4.502 1.00 0.94 C ATOM 1097 O ALA A 70 -4.127 -1.843 5.485 1.00 0.96 O ATOM 1098 CB ALA A 70 -5.970 0.372 4.171 1.00 0.98 C ATOM 0 H ALA A 70 -6.219 -0.593 1.893 1.00 0.81 H new ATOM 0 HA ALA A 70 -3.963 -0.115 3.556 1.00 0.91 H new ATOM 0 HB1 ALA A 70 -5.672 0.671 5.176 1.00 0.98 H new ATOM 0 HB2 ALA A 70 -6.030 1.254 3.533 1.00 0.98 H new ATOM 0 HB3 ALA A 70 -6.945 -0.114 4.211 1.00 0.98 H new ATOM 1104 N GLU A 71 -5.561 -2.889 4.173 1.00 1.02 N ATOM 1105 CA GLU A 71 -5.509 -4.130 5.005 1.00 1.11 C ATOM 1106 C GLU A 71 -4.070 -4.653 5.040 1.00 0.98 C ATOM 1107 O GLU A 71 -3.582 -5.090 6.065 1.00 0.94 O ATOM 1108 CB GLU A 71 -6.425 -5.192 4.394 1.00 1.37 C ATOM 1109 CG GLU A 71 -6.667 -6.307 5.413 1.00 2.25 C ATOM 1110 CD GLU A 71 -7.704 -7.289 4.860 1.00 3.00 C ATOM 1111 OE1 GLU A 71 -8.799 -6.852 4.554 1.00 2.99 O ATOM 1112 OE2 GLU A 71 -7.381 -8.461 4.752 1.00 4.37 O ATOM 0 H GLU A 71 -6.179 -2.938 3.363 1.00 1.02 H new ATOM 0 HA GLU A 71 -5.841 -3.907 6.019 1.00 1.11 H new ATOM 0 HB2 GLU A 71 -7.373 -4.743 4.099 1.00 1.37 H new ATOM 0 HB3 GLU A 71 -5.972 -5.602 3.491 1.00 1.37 H new ATOM 0 HG2 GLU A 71 -5.734 -6.829 5.625 1.00 2.25 H new ATOM 0 HG3 GLU A 71 -7.017 -5.884 6.355 1.00 2.25 H new ATOM 1119 N LYS A 72 -3.388 -4.595 3.924 1.00 1.00 N ATOM 1120 CA LYS A 72 -1.976 -5.069 3.878 1.00 1.01 C ATOM 1121 C LYS A 72 -1.086 -4.036 4.569 1.00 0.80 C ATOM 1122 O LYS A 72 -0.095 -4.370 5.190 1.00 0.84 O ATOM 1123 CB LYS A 72 -1.538 -5.233 2.420 1.00 1.20 C ATOM 1124 CG LYS A 72 -2.441 -6.257 1.726 1.00 1.11 C ATOM 1125 CD LYS A 72 -1.776 -7.636 1.762 1.00 2.05 C ATOM 1126 CE LYS A 72 -2.731 -8.679 1.180 1.00 2.17 C ATOM 1127 NZ LYS A 72 -2.928 -8.417 -0.274 1.00 2.33 N ATOM 0 H LYS A 72 -3.752 -4.238 3.041 1.00 1.00 H new ATOM 0 HA LYS A 72 -1.890 -6.029 4.386 1.00 1.01 H new ATOM 0 HB2 LYS A 72 -1.593 -4.275 1.903 1.00 1.20 H new ATOM 0 HB3 LYS A 72 -0.499 -5.560 2.376 1.00 1.20 H new ATOM 0 HG2 LYS A 72 -3.411 -6.297 2.222 1.00 1.11 H new ATOM 0 HG3 LYS A 72 -2.623 -5.956 0.694 1.00 1.11 H new ATOM 0 HD2 LYS A 72 -0.848 -7.619 1.191 1.00 2.05 H new ATOM 0 HD3 LYS A 72 -1.515 -7.899 2.787 1.00 2.05 H new ATOM 0 HE2 LYS A 72 -2.327 -9.680 1.328 1.00 2.17 H new ATOM 0 HE3 LYS A 72 -3.688 -8.641 1.700 1.00 2.17 H new ATOM 0 HZ1 LYS A 72 -3.375 -9.244 -0.718 1.00 2.33 H new ATOM 0 HZ2 LYS A 72 -3.540 -7.585 -0.397 1.00 2.33 H new ATOM 0 HZ3 LYS A 72 -2.007 -8.239 -0.723 1.00 2.33 H new ATOM 1141 N ILE A 73 -1.446 -2.778 4.477 1.00 0.67 N ATOM 1142 CA ILE A 73 -0.635 -1.706 5.136 1.00 0.54 C ATOM 1143 C ILE A 73 -0.594 -1.969 6.644 1.00 0.52 C ATOM 1144 O ILE A 73 0.367 -1.640 7.314 1.00 0.64 O ATOM 1145 CB ILE A 73 -1.265 -0.333 4.859 1.00 0.58 C ATOM 1146 CG1 ILE A 73 -1.475 -0.135 3.346 1.00 0.76 C ATOM 1147 CG2 ILE A 73 -0.346 0.769 5.387 1.00 0.63 C ATOM 1148 CD1 ILE A 73 -0.142 -0.269 2.596 1.00 1.15 C ATOM 0 H ILE A 73 -2.269 -2.447 3.973 1.00 0.67 H new ATOM 0 HA ILE A 73 0.379 -1.713 4.737 1.00 0.54 H new ATOM 0 HB ILE A 73 -2.230 -0.284 5.363 1.00 0.58 H new ATOM 0 HG12 ILE A 73 -2.185 -0.872 2.972 1.00 0.76 H new ATOM 0 HG13 ILE A 73 -1.907 0.848 3.158 1.00 0.76 H new ATOM 0 HG21 ILE A 73 -0.795 1.743 5.190 1.00 0.63 H new ATOM 0 HG22 ILE A 73 -0.208 0.644 6.461 1.00 0.63 H new ATOM 0 HG23 ILE A 73 0.621 0.707 4.887 1.00 0.63 H new ATOM 0 HD11 ILE A 73 -0.309 -0.126 1.528 1.00 1.15 H new ATOM 0 HD12 ILE A 73 0.557 0.485 2.958 1.00 1.15 H new ATOM 0 HD13 ILE A 73 0.274 -1.261 2.768 1.00 1.15 H new ATOM 1160 N ASP A 74 -1.623 -2.580 7.174 1.00 0.69 N ATOM 1161 CA ASP A 74 -1.647 -2.896 8.630 1.00 0.75 C ATOM 1162 C ASP A 74 -0.901 -4.215 8.866 1.00 0.81 C ATOM 1163 O ASP A 74 -0.382 -4.460 9.937 1.00 0.87 O ATOM 1164 CB ASP A 74 -3.096 -3.037 9.101 1.00 0.89 C ATOM 1165 CG ASP A 74 -3.184 -2.706 10.592 1.00 1.70 C ATOM 1166 OD1 ASP A 74 -2.296 -3.115 11.322 1.00 3.02 O ATOM 1167 OD2 ASP A 74 -4.137 -2.050 10.978 1.00 2.20 O ATOM 0 H ASP A 74 -2.451 -2.874 6.656 1.00 0.69 H new ATOM 0 HA ASP A 74 -1.165 -2.094 9.189 1.00 0.75 H new ATOM 0 HB2 ASP A 74 -3.741 -2.369 8.531 1.00 0.89 H new ATOM 0 HB3 ASP A 74 -3.450 -4.052 8.922 1.00 0.89 H new ATOM 1172 N GLU A 75 -0.847 -5.068 7.866 1.00 0.88 N ATOM 1173 CA GLU A 75 -0.139 -6.376 8.016 1.00 1.03 C ATOM 1174 C GLU A 75 1.323 -6.141 8.413 1.00 1.05 C ATOM 1175 O GLU A 75 1.850 -6.819 9.277 1.00 1.13 O ATOM 1176 CB GLU A 75 -0.187 -7.132 6.687 1.00 1.23 C ATOM 1177 CG GLU A 75 -0.064 -8.635 6.951 1.00 1.88 C ATOM 1178 CD GLU A 75 -1.456 -9.234 7.159 1.00 1.82 C ATOM 1179 OE1 GLU A 75 -2.285 -8.564 7.756 1.00 2.71 O ATOM 1180 OE2 GLU A 75 -1.670 -10.352 6.720 1.00 2.57 O ATOM 0 H GLU A 75 -1.266 -4.910 6.950 1.00 0.88 H new ATOM 0 HA GLU A 75 -0.630 -6.961 8.794 1.00 1.03 H new ATOM 0 HB2 GLU A 75 -1.121 -6.918 6.168 1.00 1.23 H new ATOM 0 HB3 GLU A 75 0.622 -6.799 6.037 1.00 1.23 H new ATOM 0 HG2 GLU A 75 0.431 -9.123 6.111 1.00 1.88 H new ATOM 0 HG3 GLU A 75 0.554 -8.811 7.832 1.00 1.88 H new ATOM 1187 N PHE A 76 1.980 -5.181 7.803 1.00 1.04 N ATOM 1188 CA PHE A 76 3.412 -4.908 8.173 1.00 1.18 C ATOM 1189 C PHE A 76 3.413 -4.030 9.420 1.00 1.10 C ATOM 1190 O PHE A 76 4.271 -4.135 10.276 1.00 1.38 O ATOM 1191 CB PHE A 76 4.208 -4.159 7.062 1.00 1.37 C ATOM 1192 CG PHE A 76 3.443 -4.027 5.766 1.00 1.13 C ATOM 1193 CD1 PHE A 76 2.931 -5.155 5.123 1.00 1.80 C ATOM 1194 CD2 PHE A 76 3.256 -2.756 5.211 1.00 2.29 C ATOM 1195 CE1 PHE A 76 2.227 -5.010 3.923 1.00 1.94 C ATOM 1196 CE2 PHE A 76 2.557 -2.610 4.014 1.00 2.51 C ATOM 1197 CZ PHE A 76 2.039 -3.738 3.367 1.00 1.70 C ATOM 0 H PHE A 76 1.595 -4.580 7.074 1.00 1.04 H new ATOM 0 HA PHE A 76 3.897 -5.871 8.329 1.00 1.18 H new ATOM 0 HB2 PHE A 76 4.474 -3.165 7.422 1.00 1.37 H new ATOM 0 HB3 PHE A 76 5.141 -4.689 6.873 1.00 1.37 H new ATOM 0 HD1 PHE A 76 3.078 -6.136 5.550 1.00 1.80 H new ATOM 0 HD2 PHE A 76 3.654 -1.886 5.712 1.00 2.29 H new ATOM 0 HE1 PHE A 76 1.828 -5.881 3.424 1.00 1.94 H new ATOM 0 HE2 PHE A 76 2.415 -1.628 3.587 1.00 2.51 H new ATOM 0 HZ PHE A 76 1.495 -3.628 2.440 1.00 1.70 H new ATOM 1207 N LEU A 77 2.465 -3.139 9.499 1.00 0.95 N ATOM 1208 CA LEU A 77 2.386 -2.201 10.649 1.00 1.20 C ATOM 1209 C LEU A 77 1.500 -2.781 11.760 1.00 1.27 C ATOM 1210 O LEU A 77 0.953 -2.049 12.565 1.00 1.73 O ATOM 1211 CB LEU A 77 1.795 -0.875 10.152 1.00 1.35 C ATOM 1212 CG LEU A 77 2.847 -0.075 9.361 1.00 1.23 C ATOM 1213 CD1 LEU A 77 4.031 0.260 10.270 1.00 2.07 C ATOM 1214 CD2 LEU A 77 3.349 -0.878 8.155 1.00 2.32 C ATOM 0 H LEU A 77 1.730 -3.021 8.802 1.00 0.95 H new ATOM 0 HA LEU A 77 3.383 -2.042 11.059 1.00 1.20 H new ATOM 0 HB2 LEU A 77 0.929 -1.071 9.520 1.00 1.35 H new ATOM 0 HB3 LEU A 77 1.445 -0.286 11.000 1.00 1.35 H new ATOM 0 HG LEU A 77 2.381 0.843 9.003 1.00 1.23 H new ATOM 0 HD11 LEU A 77 4.773 0.826 9.707 1.00 2.07 H new ATOM 0 HD12 LEU A 77 3.684 0.856 11.114 1.00 2.07 H new ATOM 0 HD13 LEU A 77 4.480 -0.663 10.637 1.00 2.07 H new ATOM 0 HD21 LEU A 77 4.091 -0.293 7.612 1.00 2.32 H new ATOM 0 HD22 LEU A 77 3.802 -1.808 8.500 1.00 2.32 H new ATOM 0 HD23 LEU A 77 2.512 -1.105 7.495 1.00 2.32 H new ATOM 1226 N ALA A 78 1.352 -4.083 11.815 1.00 1.11 N ATOM 1227 CA ALA A 78 0.500 -4.701 12.874 1.00 1.22 C ATOM 1228 C ALA A 78 1.279 -4.751 14.189 1.00 1.98 C ATOM 1229 O ALA A 78 0.707 -4.674 15.261 1.00 2.39 O ATOM 1230 CB ALA A 78 0.117 -6.121 12.453 1.00 1.43 C ATOM 0 H ALA A 78 1.786 -4.743 11.170 1.00 1.11 H new ATOM 0 HA ALA A 78 -0.403 -4.106 13.010 1.00 1.22 H new ATOM 0 HB1 ALA A 78 -0.505 -6.574 13.225 1.00 1.43 H new ATOM 0 HB2 ALA A 78 -0.437 -6.085 11.515 1.00 1.43 H new ATOM 0 HB3 ALA A 78 1.020 -6.717 12.319 1.00 1.43 H new