USER MOD reduce.3.24.130724 H: found=0, std=0, add=511, rem=0, adj=10 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 -140:sc= -2.46! USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.142 X(o=-0.14,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 HIS : no HD1:sc= -2.41 K(o=-2.4,f=-3.7!) 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 X(o=0,f=-0.06) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 130:sc= -2.9 USER MOD Single : A 51 HIS : no HE2:sc= -4.74 K(o=-4.7,f=-11!) USER MOD Single : A 52 LYS NZ :NH3+ 154:sc= -0.0444 (180deg=-0.353) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 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 USER MOD Single : A 68 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.138) USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 202 N GLY A 13 9.854 1.868 6.604 1.00 2.78 N ATOM 203 CA GLY A 13 9.972 1.138 5.306 1.00 2.71 C ATOM 204 C GLY A 13 9.269 -0.216 5.413 1.00 1.76 C ATOM 205 O GLY A 13 9.129 -0.768 6.488 1.00 1.92 O ATOM 0 HA2 GLY A 13 9.528 1.727 4.504 1.00 2.71 H new ATOM 0 HA3 GLY A 13 11.022 0.995 5.052 1.00 2.71 H new ATOM 209 N GLY A 14 8.820 -0.748 4.305 1.00 1.73 N ATOM 210 CA GLY A 14 8.115 -2.065 4.330 1.00 1.20 C ATOM 211 C GLY A 14 6.736 -1.925 3.678 1.00 1.02 C ATOM 212 O GLY A 14 6.140 -2.898 3.256 1.00 1.08 O ATOM 0 H GLY A 14 8.912 -0.326 3.381 1.00 1.73 H new ATOM 0 HA2 GLY A 14 8.704 -2.814 3.800 1.00 1.20 H new ATOM 0 HA3 GLY A 14 8.008 -2.412 5.358 1.00 1.20 H new ATOM 216 N ILE A 15 6.226 -0.720 3.592 1.00 0.88 N ATOM 217 CA ILE A 15 4.890 -0.505 2.971 1.00 0.76 C ATOM 218 C ILE A 15 5.020 -0.530 1.458 1.00 0.66 C ATOM 219 O ILE A 15 4.415 -1.342 0.787 1.00 0.69 O ATOM 220 CB ILE A 15 4.343 0.862 3.359 1.00 0.68 C ATOM 221 CG1 ILE A 15 4.524 1.122 4.856 1.00 0.84 C ATOM 222 CG2 ILE A 15 2.861 0.893 3.034 1.00 0.73 C ATOM 223 CD1 ILE A 15 3.938 2.494 5.190 1.00 1.01 C ATOM 0 H ILE A 15 6.684 0.127 3.929 1.00 0.88 H new ATOM 0 HA ILE A 15 4.222 -1.294 3.318 1.00 0.76 H new ATOM 0 HB ILE A 15 4.885 1.630 2.806 1.00 0.68 H new ATOM 0 HG12 ILE A 15 4.025 0.346 5.437 1.00 0.84 H new ATOM 0 HG13 ILE A 15 5.581 1.088 5.120 1.00 0.84 H new ATOM 0 HG21 ILE A 15 2.449 1.865 3.305 1.00 0.73 H new ATOM 0 HG22 ILE A 15 2.719 0.723 1.967 1.00 0.73 H new ATOM 0 HG23 ILE A 15 2.349 0.113 3.597 1.00 0.73 H new ATOM 0 HD11 ILE A 15 4.060 2.692 6.255 1.00 1.01 H new ATOM 0 HD12 ILE A 15 4.458 3.261 4.616 1.00 1.01 H new ATOM 0 HD13 ILE A 15 2.878 2.508 4.938 1.00 1.01 H new ATOM 235 N THR A 16 5.788 0.381 0.920 1.00 0.63 N ATOM 236 CA THR A 16 5.945 0.446 -0.557 1.00 0.63 C ATOM 237 C THR A 16 6.629 -0.824 -1.087 1.00 0.66 C ATOM 238 O THR A 16 6.632 -1.072 -2.277 1.00 0.65 O ATOM 239 CB THR A 16 6.783 1.668 -0.938 1.00 0.69 C ATOM 240 OG1 THR A 16 7.077 1.625 -2.330 1.00 0.76 O ATOM 241 CG2 THR A 16 8.083 1.673 -0.136 1.00 0.78 C ATOM 0 H THR A 16 6.313 1.082 1.443 1.00 0.63 H new ATOM 0 HA THR A 16 4.954 0.526 -1.003 1.00 0.63 H new ATOM 0 HB THR A 16 6.223 2.576 -0.714 1.00 0.69 H new ATOM 0 HG1 THR A 16 8.000 1.919 -2.479 1.00 0.76 H new ATOM 0 HG21 THR A 16 8.677 2.545 -0.411 1.00 0.78 H new ATOM 0 HG22 THR A 16 7.853 1.711 0.929 1.00 0.78 H new ATOM 0 HG23 THR A 16 8.648 0.767 -0.353 1.00 0.78 H new ATOM 249 N ASP A 17 7.220 -1.622 -0.227 1.00 0.76 N ATOM 250 CA ASP A 17 7.903 -2.862 -0.702 1.00 0.83 C ATOM 251 C ASP A 17 6.859 -3.927 -1.044 1.00 0.77 C ATOM 252 O ASP A 17 6.899 -4.528 -2.101 1.00 0.79 O ATOM 253 CB ASP A 17 8.827 -3.391 0.397 1.00 1.03 C ATOM 254 CG ASP A 17 10.139 -2.605 0.381 1.00 1.35 C ATOM 255 OD1 ASP A 17 10.981 -2.913 -0.446 1.00 2.11 O ATOM 256 OD2 ASP A 17 10.281 -1.710 1.198 1.00 2.48 O ATOM 0 H ASP A 17 7.257 -1.466 0.780 1.00 0.76 H new ATOM 0 HA ASP A 17 8.489 -2.631 -1.591 1.00 0.83 H new ATOM 0 HB2 ASP A 17 8.345 -3.295 1.370 1.00 1.03 H new ATOM 0 HB3 ASP A 17 9.024 -4.452 0.242 1.00 1.03 H new ATOM 261 N MET A 18 5.928 -4.166 -0.156 1.00 0.83 N ATOM 262 CA MET A 18 4.878 -5.195 -0.419 1.00 0.91 C ATOM 263 C MET A 18 3.748 -4.602 -1.274 1.00 0.77 C ATOM 264 O MET A 18 2.953 -5.330 -1.844 1.00 0.86 O ATOM 265 CB MET A 18 4.304 -5.685 0.911 1.00 1.09 C ATOM 266 CG MET A 18 3.616 -7.035 0.702 1.00 2.57 C ATOM 267 SD MET A 18 3.736 -8.018 2.217 1.00 2.64 S ATOM 268 CE MET A 18 5.283 -8.866 1.813 1.00 2.55 C ATOM 0 H MET A 18 5.850 -3.691 0.743 1.00 0.83 H new ATOM 0 HA MET A 18 5.328 -6.028 -0.959 1.00 0.91 H new ATOM 0 HB2 MET A 18 5.100 -5.781 1.650 1.00 1.09 H new ATOM 0 HB3 MET A 18 3.592 -4.958 1.302 1.00 1.09 H new ATOM 0 HG2 MET A 18 2.570 -6.884 0.436 1.00 2.57 H new ATOM 0 HG3 MET A 18 4.082 -7.568 -0.127 1.00 2.57 H new ATOM 0 HE1 MET A 18 5.553 -9.539 2.627 1.00 2.55 H new ATOM 0 HE2 MET A 18 5.154 -9.440 0.896 1.00 2.55 H new ATOM 0 HE3 MET A 18 6.075 -8.131 1.673 1.00 2.55 H new ATOM 278 N LEU A 19 3.675 -3.294 -1.386 1.00 0.61 N ATOM 279 CA LEU A 19 2.606 -2.673 -2.217 1.00 0.56 C ATOM 280 C LEU A 19 3.074 -2.713 -3.665 1.00 0.58 C ATOM 281 O LEU A 19 2.348 -3.081 -4.570 1.00 0.68 O ATOM 282 CB LEU A 19 2.390 -1.218 -1.775 1.00 0.48 C ATOM 283 CG LEU A 19 0.902 -0.973 -1.516 1.00 0.63 C ATOM 284 CD1 LEU A 19 0.564 -1.373 -0.080 1.00 1.75 C ATOM 285 CD2 LEU A 19 0.585 0.510 -1.722 1.00 1.91 C ATOM 0 H LEU A 19 4.311 -2.636 -0.936 1.00 0.61 H new ATOM 0 HA LEU A 19 1.664 -3.210 -2.105 1.00 0.56 H new ATOM 0 HB2 LEU A 19 2.965 -1.013 -0.872 1.00 0.48 H new ATOM 0 HB3 LEU A 19 2.752 -0.536 -2.545 1.00 0.48 H new ATOM 0 HG LEU A 19 0.309 -1.570 -2.209 1.00 0.63 H new ATOM 0 HD11 LEU A 19 -0.496 -1.199 0.106 1.00 1.75 H new ATOM 0 HD12 LEU A 19 0.790 -2.429 0.066 1.00 1.75 H new ATOM 0 HD13 LEU A 19 1.157 -0.776 0.613 1.00 1.75 H new ATOM 0 HD21 LEU A 19 -0.475 0.685 -1.538 1.00 1.91 H new ATOM 0 HD22 LEU A 19 1.177 1.108 -1.030 1.00 1.91 H new ATOM 0 HD23 LEU A 19 0.827 0.795 -2.746 1.00 1.91 H new ATOM 297 N VAL A 20 4.309 -2.355 -3.867 1.00 0.54 N ATOM 298 CA VAL A 20 4.899 -2.375 -5.227 1.00 0.63 C ATOM 299 C VAL A 20 5.184 -3.829 -5.638 1.00 0.71 C ATOM 300 O VAL A 20 5.387 -4.115 -6.801 1.00 0.82 O ATOM 301 CB VAL A 20 6.203 -1.573 -5.201 1.00 0.66 C ATOM 302 CG1 VAL A 20 6.823 -1.547 -6.594 1.00 0.88 C ATOM 303 CG2 VAL A 20 5.906 -0.140 -4.753 1.00 0.65 C ATOM 0 H VAL A 20 4.944 -2.044 -3.132 1.00 0.54 H new ATOM 0 HA VAL A 20 4.209 -1.934 -5.947 1.00 0.63 H new ATOM 0 HB VAL A 20 6.900 -2.041 -4.506 1.00 0.66 H new ATOM 0 HG11 VAL A 20 7.750 -0.975 -6.569 1.00 0.88 H new ATOM 0 HG12 VAL A 20 7.034 -2.566 -6.917 1.00 0.88 H new ATOM 0 HG13 VAL A 20 6.128 -1.081 -7.293 1.00 0.88 H new ATOM 0 HG21 VAL A 20 6.832 0.434 -4.733 1.00 0.65 H new ATOM 0 HG22 VAL A 20 5.207 0.322 -5.451 1.00 0.65 H new ATOM 0 HG23 VAL A 20 5.467 -0.154 -3.756 1.00 0.65 H new ATOM 313 N GLU A 21 5.200 -4.748 -4.695 1.00 0.73 N ATOM 314 CA GLU A 21 5.466 -6.174 -5.036 1.00 0.85 C ATOM 315 C GLU A 21 4.231 -6.770 -5.716 1.00 0.93 C ATOM 316 O GLU A 21 4.320 -7.339 -6.790 1.00 1.12 O ATOM 317 CB GLU A 21 5.773 -6.955 -3.757 1.00 0.90 C ATOM 318 CG GLU A 21 6.248 -8.363 -4.118 1.00 1.49 C ATOM 319 CD GLU A 21 7.289 -8.828 -3.098 1.00 1.62 C ATOM 320 OE1 GLU A 21 8.306 -8.165 -2.974 1.00 2.60 O ATOM 321 OE2 GLU A 21 7.052 -9.838 -2.456 1.00 2.47 O ATOM 0 H GLU A 21 5.039 -4.564 -3.705 1.00 0.73 H new ATOM 0 HA GLU A 21 6.320 -6.236 -5.711 1.00 0.85 H new ATOM 0 HB2 GLU A 21 6.539 -6.439 -3.179 1.00 0.90 H new ATOM 0 HB3 GLU A 21 4.883 -7.010 -3.130 1.00 0.90 H new ATOM 0 HG2 GLU A 21 5.403 -9.051 -4.130 1.00 1.49 H new ATOM 0 HG3 GLU A 21 6.678 -8.368 -5.120 1.00 1.49 H new ATOM 328 N LEU A 22 3.074 -6.636 -5.105 1.00 0.89 N ATOM 329 CA LEU A 22 1.834 -7.192 -5.729 1.00 1.04 C ATOM 330 C LEU A 22 1.625 -6.547 -7.098 1.00 0.98 C ATOM 331 O LEU A 22 1.210 -7.193 -8.038 1.00 1.14 O ATOM 332 CB LEU A 22 0.618 -6.912 -4.844 1.00 1.19 C ATOM 333 CG LEU A 22 -0.444 -7.993 -5.084 1.00 1.41 C ATOM 334 CD1 LEU A 22 -1.615 -7.786 -4.125 1.00 1.61 C ATOM 335 CD2 LEU A 22 -0.956 -7.905 -6.524 1.00 2.23 C ATOM 0 H LEU A 22 2.938 -6.169 -4.208 1.00 0.89 H new ATOM 0 HA LEU A 22 1.947 -8.271 -5.839 1.00 1.04 H new ATOM 0 HB2 LEU A 22 0.912 -6.902 -3.795 1.00 1.19 H new ATOM 0 HB3 LEU A 22 0.209 -5.927 -5.070 1.00 1.19 H new ATOM 0 HG LEU A 22 0.002 -8.973 -4.913 1.00 1.41 H new ATOM 0 HD11 LEU A 22 -2.367 -8.555 -4.298 1.00 1.61 H new ATOM 0 HD12 LEU A 22 -1.259 -7.851 -3.097 1.00 1.61 H new ATOM 0 HD13 LEU A 22 -2.055 -6.803 -4.295 1.00 1.61 H new ATOM 0 HD21 LEU A 22 -1.710 -8.675 -6.690 1.00 2.23 H new ATOM 0 HD22 LEU A 22 -1.397 -6.923 -6.694 1.00 2.23 H new ATOM 0 HD23 LEU A 22 -0.126 -8.055 -7.215 1.00 2.23 H new ATOM 347 N ALA A 23 1.923 -5.279 -7.219 1.00 0.88 N ATOM 348 CA ALA A 23 1.758 -4.603 -8.536 1.00 1.00 C ATOM 349 C ALA A 23 2.845 -5.115 -9.489 1.00 1.18 C ATOM 350 O ALA A 23 2.662 -5.163 -10.690 1.00 1.36 O ATOM 351 CB ALA A 23 1.894 -3.092 -8.360 1.00 1.05 C ATOM 0 H ALA A 23 2.272 -4.687 -6.465 1.00 0.88 H new ATOM 0 HA ALA A 23 0.772 -4.822 -8.946 1.00 1.00 H new ATOM 0 HB1 ALA A 23 1.773 -2.601 -9.325 1.00 1.05 H new ATOM 0 HB2 ALA A 23 1.127 -2.735 -7.673 1.00 1.05 H new ATOM 0 HB3 ALA A 23 2.879 -2.860 -7.956 1.00 1.05 H new ATOM 357 N ASN A 24 3.975 -5.509 -8.950 1.00 1.20 N ATOM 358 CA ASN A 24 5.079 -6.034 -9.805 1.00 1.45 C ATOM 359 C ASN A 24 4.914 -7.548 -10.013 1.00 1.39 C ATOM 360 O ASN A 24 5.767 -8.190 -10.595 1.00 1.51 O ATOM 361 CB ASN A 24 6.422 -5.759 -9.126 1.00 1.77 C ATOM 362 CG ASN A 24 6.963 -4.407 -9.593 1.00 2.94 C ATOM 363 OD1 ASN A 24 8.108 -4.300 -9.986 1.00 2.99 O ATOM 364 ND2 ASN A 24 6.183 -3.360 -9.567 1.00 4.72 N ATOM 0 H ASN A 24 4.177 -5.488 -7.951 1.00 1.20 H new ATOM 0 HA ASN A 24 5.045 -5.536 -10.774 1.00 1.45 H new ATOM 0 HB2 ASN A 24 6.301 -5.759 -8.043 1.00 1.77 H new ATOM 0 HB3 ASN A 24 7.132 -6.550 -9.367 1.00 1.77 H new ATOM 0 HD21 ASN A 24 6.535 -2.454 -9.876 1.00 4.72 H new ATOM 0 HD22 ASN A 24 5.222 -3.448 -9.237 1.00 4.72 H new ATOM 371 N PHE A 25 3.822 -8.130 -9.548 1.00 1.30 N ATOM 372 CA PHE A 25 3.594 -9.605 -9.724 1.00 1.38 C ATOM 373 C PHE A 25 3.825 -9.996 -11.193 1.00 1.54 C ATOM 374 O PHE A 25 4.471 -10.983 -11.490 1.00 1.89 O ATOM 375 CB PHE A 25 2.145 -9.931 -9.316 1.00 1.18 C ATOM 376 CG PHE A 25 2.116 -10.702 -8.012 1.00 1.35 C ATOM 377 CD1 PHE A 25 2.899 -10.290 -6.925 1.00 2.50 C ATOM 378 CD2 PHE A 25 1.293 -11.827 -7.891 1.00 1.95 C ATOM 379 CE1 PHE A 25 2.858 -11.005 -5.722 1.00 2.70 C ATOM 380 CE2 PHE A 25 1.251 -12.541 -6.688 1.00 2.13 C ATOM 381 CZ PHE A 25 2.034 -12.130 -5.603 1.00 1.88 C ATOM 0 H PHE A 25 3.077 -7.640 -9.052 1.00 1.30 H new ATOM 0 HA PHE A 25 4.289 -10.166 -9.100 1.00 1.38 H new ATOM 0 HB2 PHE A 25 1.575 -9.008 -9.211 1.00 1.18 H new ATOM 0 HB3 PHE A 25 1.664 -10.515 -10.100 1.00 1.18 H new ATOM 0 HD1 PHE A 25 3.534 -9.421 -7.015 1.00 2.50 H new ATOM 0 HD2 PHE A 25 0.689 -12.145 -8.728 1.00 1.95 H new ATOM 0 HE1 PHE A 25 3.463 -10.688 -4.885 1.00 2.70 H new ATOM 0 HE2 PHE A 25 0.615 -13.409 -6.597 1.00 2.13 H new ATOM 0 HZ PHE A 25 2.002 -12.681 -4.675 1.00 1.88 H new ATOM 391 N GLU A 26 3.317 -9.209 -12.110 1.00 1.39 N ATOM 392 CA GLU A 26 3.514 -9.495 -13.570 1.00 1.58 C ATOM 393 C GLU A 26 3.136 -10.944 -13.906 1.00 1.62 C ATOM 394 O GLU A 26 3.615 -11.507 -14.872 1.00 2.00 O ATOM 395 CB GLU A 26 4.982 -9.261 -13.933 1.00 2.01 C ATOM 396 CG GLU A 26 5.082 -8.805 -15.389 1.00 2.66 C ATOM 397 CD GLU A 26 6.449 -9.197 -15.954 1.00 2.83 C ATOM 398 OE1 GLU A 26 6.670 -10.381 -16.149 1.00 3.18 O ATOM 399 OE2 GLU A 26 7.251 -8.306 -16.182 1.00 3.50 O ATOM 0 H GLU A 26 2.769 -8.372 -11.910 1.00 1.39 H new ATOM 0 HA GLU A 26 2.869 -8.829 -14.143 1.00 1.58 H new ATOM 0 HB2 GLU A 26 5.415 -8.508 -13.275 1.00 2.01 H new ATOM 0 HB3 GLU A 26 5.554 -10.178 -13.788 1.00 2.01 H new ATOM 0 HG2 GLU A 26 4.288 -9.262 -15.980 1.00 2.66 H new ATOM 0 HG3 GLU A 26 4.946 -7.725 -15.453 1.00 2.66 H new ATOM 406 N LYS A 27 2.278 -11.545 -13.122 1.00 1.46 N ATOM 407 CA LYS A 27 1.864 -12.952 -13.400 1.00 1.67 C ATOM 408 C LYS A 27 0.437 -13.156 -12.894 1.00 1.59 C ATOM 409 O LYS A 27 -0.486 -13.334 -13.668 1.00 1.67 O ATOM 410 CB LYS A 27 2.810 -13.919 -12.683 1.00 2.06 C ATOM 411 CG LYS A 27 2.461 -15.362 -13.068 1.00 1.98 C ATOM 412 CD LYS A 27 3.747 -16.166 -13.273 1.00 2.94 C ATOM 413 CE LYS A 27 4.239 -15.986 -14.710 1.00 3.88 C ATOM 414 NZ LYS A 27 3.543 -16.960 -15.598 1.00 4.42 N ATOM 0 H LYS A 27 1.846 -11.121 -12.301 1.00 1.46 H new ATOM 0 HA LYS A 27 1.906 -13.145 -14.472 1.00 1.67 H new ATOM 0 HB2 LYS A 27 3.843 -13.700 -12.953 1.00 2.06 H new ATOM 0 HB3 LYS A 27 2.728 -13.790 -11.604 1.00 2.06 H new ATOM 0 HG2 LYS A 27 1.855 -15.821 -12.287 1.00 1.98 H new ATOM 0 HG3 LYS A 27 1.865 -15.371 -13.981 1.00 1.98 H new ATOM 0 HD2 LYS A 27 4.512 -15.833 -12.571 1.00 2.94 H new ATOM 0 HD3 LYS A 27 3.565 -17.221 -13.069 1.00 2.94 H new ATOM 0 HE2 LYS A 27 4.046 -14.968 -15.047 1.00 3.88 H new ATOM 0 HE3 LYS A 27 5.317 -16.139 -14.759 1.00 3.88 H new ATOM 0 HZ1 LYS A 27 3.877 -16.839 -16.575 1.00 4.42 H new ATOM 0 HZ2 LYS A 27 3.749 -17.928 -15.280 1.00 4.42 H new ATOM 0 HZ3 LYS A 27 2.517 -16.793 -15.559 1.00 4.42 H new ATOM 428 N ASN A 28 0.251 -13.117 -11.601 1.00 1.61 N ATOM 429 CA ASN A 28 -1.114 -13.291 -11.031 1.00 1.76 C ATOM 430 C ASN A 28 -1.825 -11.933 -11.023 1.00 1.57 C ATOM 431 O ASN A 28 -3.038 -11.858 -11.089 1.00 1.91 O ATOM 432 CB ASN A 28 -1.000 -13.832 -9.597 1.00 1.98 C ATOM 433 CG ASN A 28 -1.850 -15.097 -9.450 1.00 2.71 C ATOM 434 OD1 ASN A 28 -3.062 -15.024 -9.379 1.00 2.98 O ATOM 435 ND2 ASN A 28 -1.264 -16.261 -9.402 1.00 3.71 N ATOM 0 H ASN A 28 0.990 -12.971 -10.913 1.00 1.61 H new ATOM 0 HA ASN A 28 -1.685 -13.997 -11.634 1.00 1.76 H new ATOM 0 HB2 ASN A 28 0.041 -14.054 -9.364 1.00 1.98 H new ATOM 0 HB3 ASN A 28 -1.332 -13.075 -8.886 1.00 1.98 H new ATOM 0 HD21 ASN A 28 -1.822 -17.109 -9.305 1.00 3.71 H new ATOM 0 HD22 ASN A 28 -0.248 -16.323 -9.461 1.00 3.71 H new ATOM 442 N VAL A 29 -1.075 -10.860 -10.942 1.00 1.31 N ATOM 443 CA VAL A 29 -1.689 -9.504 -10.927 1.00 1.31 C ATOM 444 C VAL A 29 -0.978 -8.615 -11.951 1.00 1.79 C ATOM 445 O VAL A 29 -0.307 -7.658 -11.606 1.00 2.77 O ATOM 446 CB VAL A 29 -1.532 -8.903 -9.532 1.00 0.95 C ATOM 447 CG1 VAL A 29 -2.261 -7.560 -9.468 1.00 1.21 C ATOM 448 CG2 VAL A 29 -2.114 -9.861 -8.479 1.00 1.12 C ATOM 0 H VAL A 29 -0.057 -10.871 -10.885 1.00 1.31 H new ATOM 0 HA VAL A 29 -2.747 -9.572 -11.180 1.00 1.31 H new ATOM 0 HB VAL A 29 -0.473 -8.750 -9.325 1.00 0.95 H new ATOM 0 HG11 VAL A 29 -2.148 -7.132 -8.472 1.00 1.21 H new ATOM 0 HG12 VAL A 29 -1.836 -6.880 -10.206 1.00 1.21 H new ATOM 0 HG13 VAL A 29 -3.319 -7.710 -9.681 1.00 1.21 H new ATOM 0 HG21 VAL A 29 -1.998 -9.425 -7.487 1.00 1.12 H new ATOM 0 HG22 VAL A 29 -3.172 -10.025 -8.682 1.00 1.12 H new ATOM 0 HG23 VAL A 29 -1.585 -10.813 -8.521 1.00 1.12 H new ATOM 496 N ILE A 33 -5.898 -6.523 -14.031 1.00 1.80 N ATOM 497 CA ILE A 33 -6.812 -6.740 -12.861 1.00 1.56 C ATOM 498 C ILE A 33 -7.364 -5.402 -12.364 1.00 1.53 C ATOM 499 O ILE A 33 -6.726 -4.373 -12.483 1.00 2.30 O ATOM 500 CB ILE A 33 -6.087 -7.434 -11.685 1.00 2.59 C ATOM 501 CG1 ILE A 33 -4.921 -8.327 -12.150 1.00 3.05 C ATOM 502 CG2 ILE A 33 -7.084 -8.298 -10.927 1.00 3.59 C ATOM 503 CD1 ILE A 33 -5.395 -9.310 -13.225 1.00 3.06 C ATOM 0 HA ILE A 33 -7.622 -7.383 -13.206 1.00 1.56 H new ATOM 0 HB ILE A 33 -5.674 -6.649 -11.051 1.00 2.59 H new ATOM 0 HG12 ILE A 33 -4.116 -7.708 -12.545 1.00 3.05 H new ATOM 0 HG13 ILE A 33 -4.514 -8.876 -11.301 1.00 3.05 H new ATOM 0 HG21 ILE A 33 -6.580 -8.791 -10.096 1.00 3.59 H new ATOM 0 HG22 ILE A 33 -7.890 -7.672 -10.543 1.00 3.59 H new ATOM 0 HG23 ILE A 33 -7.497 -9.051 -11.598 1.00 3.59 H new ATOM 0 HD11 ILE A 33 -4.559 -9.933 -13.542 1.00 3.06 H new ATOM 0 HD12 ILE A 33 -6.184 -9.942 -12.818 1.00 3.06 H new ATOM 0 HD13 ILE A 33 -5.780 -8.755 -14.081 1.00 3.06 H new ATOM 515 N HIS A 34 -8.538 -5.423 -11.785 1.00 1.47 N ATOM 516 CA HIS A 34 -9.137 -4.168 -11.245 1.00 1.69 C ATOM 517 C HIS A 34 -8.499 -3.889 -9.884 1.00 1.44 C ATOM 518 O HIS A 34 -8.123 -2.773 -9.577 1.00 1.84 O ATOM 519 CB HIS A 34 -10.653 -4.336 -11.088 1.00 2.35 C ATOM 520 CG HIS A 34 -10.948 -5.566 -10.273 1.00 2.57 C ATOM 521 ND1 HIS A 34 -10.999 -5.540 -8.889 1.00 3.76 N ATOM 522 CD2 HIS A 34 -11.210 -6.865 -10.634 1.00 2.73 C ATOM 523 CE1 HIS A 34 -11.282 -6.788 -8.470 1.00 4.09 C ATOM 524 NE2 HIS A 34 -11.421 -7.634 -9.493 1.00 3.46 N ATOM 0 H HIS A 34 -9.108 -6.260 -11.663 1.00 1.47 H new ATOM 0 HA HIS A 34 -8.953 -3.338 -11.927 1.00 1.69 H new ATOM 0 HB2 HIS A 34 -11.077 -3.457 -10.603 1.00 2.35 H new ATOM 0 HB3 HIS A 34 -11.123 -4.417 -12.068 1.00 2.35 H new ATOM 0 HD2 HIS A 34 -11.247 -7.234 -11.648 1.00 2.73 H new ATOM 0 HE1 HIS A 34 -11.384 -7.070 -7.433 1.00 4.09 H new ATOM 0 HE2 HIS A 34 -11.636 -8.630 -9.448 1.00 3.46 H new ATOM 532 N LYS A 35 -8.348 -4.913 -9.080 1.00 1.25 N ATOM 533 CA LYS A 35 -7.702 -4.739 -7.746 1.00 1.13 C ATOM 534 C LYS A 35 -6.197 -4.491 -7.940 1.00 0.95 C ATOM 535 O LYS A 35 -5.517 -4.032 -7.044 1.00 0.92 O ATOM 536 CB LYS A 35 -7.908 -6.005 -6.911 1.00 1.22 C ATOM 537 CG LYS A 35 -8.083 -5.625 -5.439 1.00 2.42 C ATOM 538 CD LYS A 35 -8.284 -6.891 -4.604 1.00 2.51 C ATOM 539 CE LYS A 35 -9.739 -7.350 -4.715 1.00 2.88 C ATOM 540 NZ LYS A 35 -9.808 -8.829 -4.536 1.00 3.23 N ATOM 0 H LYS A 35 -8.646 -5.865 -9.293 1.00 1.25 H new ATOM 0 HA LYS A 35 -8.149 -3.889 -7.231 1.00 1.13 H new ATOM 0 HB2 LYS A 35 -8.785 -6.547 -7.264 1.00 1.22 H new ATOM 0 HB3 LYS A 35 -7.054 -6.672 -7.026 1.00 1.22 H new ATOM 0 HG2 LYS A 35 -7.207 -5.080 -5.087 1.00 2.42 H new ATOM 0 HG3 LYS A 35 -8.940 -4.961 -5.323 1.00 2.42 H new ATOM 0 HD2 LYS A 35 -7.616 -7.679 -4.952 1.00 2.51 H new ATOM 0 HD3 LYS A 35 -8.032 -6.696 -3.562 1.00 2.51 H new ATOM 0 HE2 LYS A 35 -10.347 -6.853 -3.959 1.00 2.88 H new ATOM 0 HE3 LYS A 35 -10.147 -7.071 -5.687 1.00 2.88 H new ATOM 0 HZ1 LYS A 35 -10.797 -9.142 -4.611 1.00 3.23 H new ATOM 0 HZ2 LYS A 35 -9.240 -9.295 -5.273 1.00 3.23 H new ATOM 0 HZ3 LYS A 35 -9.435 -9.083 -3.599 1.00 3.23 H new ATOM 554 N TYR A 36 -5.676 -4.793 -9.110 1.00 0.95 N ATOM 555 CA TYR A 36 -4.228 -4.576 -9.385 1.00 0.87 C ATOM 556 C TYR A 36 -3.904 -3.078 -9.221 1.00 0.79 C ATOM 557 O TYR A 36 -2.964 -2.713 -8.542 1.00 0.90 O ATOM 558 CB TYR A 36 -3.944 -5.075 -10.822 1.00 0.96 C ATOM 559 CG TYR A 36 -2.693 -4.457 -11.402 1.00 0.96 C ATOM 560 CD1 TYR A 36 -1.460 -4.654 -10.777 1.00 1.85 C ATOM 561 CD2 TYR A 36 -2.777 -3.688 -12.564 1.00 2.03 C ATOM 562 CE1 TYR A 36 -0.307 -4.081 -11.315 1.00 1.84 C ATOM 563 CE2 TYR A 36 -1.625 -3.113 -13.104 1.00 2.25 C ATOM 564 CZ TYR A 36 -0.387 -3.309 -12.481 1.00 1.36 C ATOM 565 OH TYR A 36 0.753 -2.742 -13.013 1.00 1.66 O ATOM 0 H TYR A 36 -6.204 -5.184 -9.890 1.00 0.95 H new ATOM 0 HA TYR A 36 -3.596 -5.127 -8.688 1.00 0.87 H new ATOM 0 HB2 TYR A 36 -3.842 -6.160 -10.815 1.00 0.96 H new ATOM 0 HB3 TYR A 36 -4.794 -4.839 -11.462 1.00 0.96 H new ATOM 0 HD1 TYR A 36 -1.399 -5.249 -9.878 1.00 1.85 H new ATOM 0 HD2 TYR A 36 -3.732 -3.538 -13.045 1.00 2.03 H new ATOM 0 HE1 TYR A 36 0.647 -4.233 -10.832 1.00 1.84 H new ATOM 0 HE2 TYR A 36 -1.689 -2.517 -14.002 1.00 2.25 H new ATOM 0 HH TYR A 36 0.522 -2.240 -13.822 1.00 1.66 H new ATOM 575 N ASN A 37 -4.681 -2.219 -9.834 1.00 0.68 N ATOM 576 CA ASN A 37 -4.427 -0.749 -9.711 1.00 0.67 C ATOM 577 C ASN A 37 -4.486 -0.326 -8.235 1.00 0.59 C ATOM 578 O ASN A 37 -3.967 0.703 -7.857 1.00 0.65 O ATOM 579 CB ASN A 37 -5.489 0.019 -10.502 1.00 0.77 C ATOM 580 CG ASN A 37 -4.886 1.321 -11.034 1.00 1.81 C ATOM 581 OD1 ASN A 37 -3.995 1.298 -11.860 1.00 2.72 O ATOM 582 ND2 ASN A 37 -5.337 2.463 -10.593 1.00 3.15 N ATOM 0 H ASN A 37 -5.481 -2.472 -10.415 1.00 0.68 H new ATOM 0 HA ASN A 37 -3.437 -0.524 -10.108 1.00 0.67 H new ATOM 0 HB2 ASN A 37 -5.853 -0.590 -11.329 1.00 0.77 H new ATOM 0 HB3 ASN A 37 -6.346 0.236 -9.865 1.00 0.77 H new ATOM 0 HD21 ASN A 37 -4.942 3.336 -10.942 1.00 3.15 H new ATOM 0 HD22 ASN A 37 -6.085 2.483 -9.900 1.00 3.15 H new ATOM 589 N ALA A 38 -5.119 -1.114 -7.403 1.00 0.58 N ATOM 590 CA ALA A 38 -5.224 -0.773 -5.952 1.00 0.58 C ATOM 591 C ALA A 38 -3.828 -0.615 -5.333 1.00 0.48 C ATOM 592 O ALA A 38 -3.591 0.268 -4.530 1.00 0.47 O ATOM 593 CB ALA A 38 -5.960 -1.908 -5.236 1.00 0.68 C ATOM 0 H ALA A 38 -5.572 -1.988 -7.670 1.00 0.58 H new ATOM 0 HA ALA A 38 -5.765 0.167 -5.843 1.00 0.58 H new ATOM 0 HB1 ALA A 38 -6.045 -1.674 -4.175 1.00 0.68 H new ATOM 0 HB2 ALA A 38 -6.956 -2.022 -5.663 1.00 0.68 H new ATOM 0 HB3 ALA A 38 -5.404 -2.837 -5.359 1.00 0.68 H new ATOM 599 N TYR A 39 -2.913 -1.477 -5.689 1.00 0.49 N ATOM 600 CA TYR A 39 -1.525 -1.407 -5.111 1.00 0.49 C ATOM 601 C TYR A 39 -0.683 -0.400 -5.893 1.00 0.45 C ATOM 602 O TYR A 39 0.303 0.109 -5.395 1.00 0.46 O ATOM 603 CB TYR A 39 -0.833 -2.786 -5.176 1.00 0.58 C ATOM 604 CG TYR A 39 -1.857 -3.893 -5.091 1.00 0.63 C ATOM 605 CD1 TYR A 39 -2.533 -4.128 -3.892 1.00 1.72 C ATOM 606 CD2 TYR A 39 -2.149 -4.656 -6.225 1.00 1.52 C ATOM 607 CE1 TYR A 39 -3.505 -5.129 -3.824 1.00 1.80 C ATOM 608 CE2 TYR A 39 -3.117 -5.661 -6.159 1.00 1.50 C ATOM 609 CZ TYR A 39 -3.798 -5.898 -4.958 1.00 0.79 C ATOM 610 OH TYR A 39 -4.759 -6.887 -4.891 1.00 0.89 O ATOM 0 H TYR A 39 -3.061 -2.233 -6.358 1.00 0.49 H new ATOM 0 HA TYR A 39 -1.611 -1.096 -4.070 1.00 0.49 H new ATOM 0 HB2 TYR A 39 -0.269 -2.874 -6.105 1.00 0.58 H new ATOM 0 HB3 TYR A 39 -0.118 -2.880 -4.359 1.00 0.58 H new ATOM 0 HD1 TYR A 39 -2.305 -3.536 -3.018 1.00 1.72 H new ATOM 0 HD2 TYR A 39 -1.627 -4.469 -7.152 1.00 1.52 H new ATOM 0 HE1 TYR A 39 -4.030 -5.310 -2.898 1.00 1.80 H new ATOM 0 HE2 TYR A 39 -3.340 -6.255 -7.033 1.00 1.50 H new ATOM 0 HH TYR A 39 -4.840 -7.324 -5.764 1.00 0.89 H new ATOM 620 N ARG A 40 -1.054 -0.119 -7.114 1.00 0.49 N ATOM 621 CA ARG A 40 -0.274 0.846 -7.936 1.00 0.53 C ATOM 622 C ARG A 40 -0.451 2.261 -7.373 1.00 0.49 C ATOM 623 O ARG A 40 0.496 2.891 -6.941 1.00 0.64 O ATOM 624 CB ARG A 40 -0.788 0.788 -9.372 1.00 0.65 C ATOM 625 CG ARG A 40 0.078 1.680 -10.266 1.00 0.96 C ATOM 626 CD ARG A 40 1.497 1.107 -10.357 1.00 0.81 C ATOM 627 NE ARG A 40 1.879 0.955 -11.795 1.00 1.90 N ATOM 628 CZ ARG A 40 3.131 0.751 -12.155 1.00 2.47 C ATOM 629 NH1 ARG A 40 4.098 0.671 -11.271 1.00 2.88 N ATOM 630 NH2 ARG A 40 3.415 0.623 -13.423 1.00 3.64 N ATOM 0 H ARG A 40 -1.869 -0.520 -7.578 1.00 0.49 H new ATOM 0 HA ARG A 40 0.785 0.589 -7.913 1.00 0.53 H new ATOM 0 HB2 ARG A 40 -0.765 -0.239 -9.735 1.00 0.65 H new ATOM 0 HB3 ARG A 40 -1.827 1.117 -9.410 1.00 0.65 H new ATOM 0 HG2 ARG A 40 -0.361 1.747 -11.261 1.00 0.96 H new ATOM 0 HG3 ARG A 40 0.110 2.692 -9.863 1.00 0.96 H new ATOM 0 HD2 ARG A 40 2.201 1.767 -9.850 1.00 0.81 H new ATOM 0 HD3 ARG A 40 1.545 0.142 -9.852 1.00 0.81 H new ATOM 0 HE ARG A 40 1.156 1.010 -12.512 1.00 1.90 H new ATOM 0 HH11 ARG A 40 3.890 0.767 -10.277 1.00 2.88 H new ATOM 0 HH12 ARG A 40 5.058 0.513 -11.578 1.00 2.88 H new ATOM 0 HH21 ARG A 40 2.673 0.681 -14.120 1.00 3.64 H new ATOM 0 HH22 ARG A 40 4.379 0.465 -13.716 1.00 3.64 H new ATOM 644 N LYS A 41 -1.659 2.761 -7.378 1.00 0.53 N ATOM 645 CA LYS A 41 -1.917 4.133 -6.853 1.00 0.55 C ATOM 646 C LYS A 41 -1.552 4.202 -5.367 1.00 0.49 C ATOM 647 O LYS A 41 -1.016 5.194 -4.905 1.00 0.48 O ATOM 648 CB LYS A 41 -3.398 4.474 -7.027 1.00 0.65 C ATOM 649 CG LYS A 41 -3.560 5.989 -7.169 1.00 1.54 C ATOM 650 CD LYS A 41 -4.915 6.301 -7.809 1.00 1.70 C ATOM 651 CE LYS A 41 -6.033 6.010 -6.807 1.00 3.05 C ATOM 652 NZ LYS A 41 -7.244 6.799 -7.173 1.00 3.72 N ATOM 0 H LYS A 41 -2.484 2.273 -7.726 1.00 0.53 H new ATOM 0 HA LYS A 41 -1.307 4.847 -7.406 1.00 0.55 H new ATOM 0 HB2 LYS A 41 -3.797 3.971 -7.908 1.00 0.65 H new ATOM 0 HB3 LYS A 41 -3.968 4.115 -6.170 1.00 0.65 H new ATOM 0 HG2 LYS A 41 -3.489 6.466 -6.191 1.00 1.54 H new ATOM 0 HG3 LYS A 41 -2.755 6.396 -7.781 1.00 1.54 H new ATOM 0 HD2 LYS A 41 -4.951 7.346 -8.117 1.00 1.70 H new ATOM 0 HD3 LYS A 41 -5.052 5.699 -8.707 1.00 1.70 H new ATOM 0 HE2 LYS A 41 -6.266 4.945 -6.805 1.00 3.05 H new ATOM 0 HE3 LYS A 41 -5.709 6.267 -5.799 1.00 3.05 H new ATOM 0 HZ1 LYS A 41 -8.005 6.602 -6.492 1.00 3.72 H new ATOM 0 HZ2 LYS A 41 -7.016 7.814 -7.154 1.00 3.72 H new ATOM 0 HZ3 LYS A 41 -7.556 6.532 -8.128 1.00 3.72 H new ATOM 666 N ALA A 42 -1.842 3.168 -4.614 1.00 0.49 N ATOM 667 CA ALA A 42 -1.511 3.195 -3.158 1.00 0.50 C ATOM 668 C ALA A 42 0.006 3.226 -2.979 1.00 0.49 C ATOM 669 O ALA A 42 0.512 3.782 -2.027 1.00 0.62 O ATOM 670 CB ALA A 42 -2.077 1.955 -2.460 1.00 0.53 C ATOM 0 H ALA A 42 -2.290 2.313 -4.943 1.00 0.49 H new ATOM 0 HA ALA A 42 -1.954 4.086 -2.714 1.00 0.50 H new ATOM 0 HB1 ALA A 42 -1.828 1.989 -1.399 1.00 0.53 H new ATOM 0 HB2 ALA A 42 -3.160 1.934 -2.578 1.00 0.53 H new ATOM 0 HB3 ALA A 42 -1.646 1.058 -2.906 1.00 0.53 H new ATOM 676 N ALA A 43 0.732 2.636 -3.893 1.00 0.56 N ATOM 677 CA ALA A 43 2.221 2.629 -3.789 1.00 0.61 C ATOM 678 C ALA A 43 2.769 4.013 -4.154 1.00 0.55 C ATOM 679 O ALA A 43 3.881 4.356 -3.801 1.00 0.65 O ATOM 680 CB ALA A 43 2.792 1.582 -4.744 1.00 0.76 C ATOM 0 H ALA A 43 0.355 2.157 -4.711 1.00 0.56 H new ATOM 0 HA ALA A 43 2.513 2.385 -2.767 1.00 0.61 H new ATOM 0 HB1 ALA A 43 3.879 1.576 -4.669 1.00 0.76 H new ATOM 0 HB2 ALA A 43 2.404 0.598 -4.479 1.00 0.76 H new ATOM 0 HB3 ALA A 43 2.500 1.824 -5.766 1.00 0.76 H new ATOM 686 N SER A 44 2.000 4.816 -4.849 1.00 0.51 N ATOM 687 CA SER A 44 2.477 6.179 -5.218 1.00 0.54 C ATOM 688 C SER A 44 2.425 7.069 -3.975 1.00 0.44 C ATOM 689 O SER A 44 3.313 7.863 -3.728 1.00 0.52 O ATOM 690 CB SER A 44 1.572 6.761 -6.306 1.00 0.74 C ATOM 691 OG SER A 44 1.850 6.117 -7.542 1.00 1.52 O ATOM 0 H SER A 44 1.062 4.583 -5.175 1.00 0.51 H new ATOM 0 HA SER A 44 3.498 6.127 -5.595 1.00 0.54 H new ATOM 0 HB2 SER A 44 0.525 6.621 -6.037 1.00 0.74 H new ATOM 0 HB3 SER A 44 1.737 7.835 -6.397 1.00 0.74 H new ATOM 0 HG SER A 44 1.271 6.486 -8.241 1.00 1.52 H new ATOM 697 N VAL A 45 1.386 6.934 -3.189 1.00 0.41 N ATOM 698 CA VAL A 45 1.258 7.758 -1.948 1.00 0.47 C ATOM 699 C VAL A 45 1.899 7.028 -0.749 1.00 0.51 C ATOM 700 O VAL A 45 2.078 7.607 0.305 1.00 0.82 O ATOM 701 CB VAL A 45 -0.232 8.028 -1.670 1.00 0.55 C ATOM 702 CG1 VAL A 45 -0.971 6.712 -1.393 1.00 0.51 C ATOM 703 CG2 VAL A 45 -0.368 8.950 -0.453 1.00 0.66 C ATOM 0 H VAL A 45 0.617 6.285 -3.355 1.00 0.41 H new ATOM 0 HA VAL A 45 1.779 8.705 -2.090 1.00 0.47 H new ATOM 0 HB VAL A 45 -0.671 8.504 -2.547 1.00 0.55 H new ATOM 0 HG11 VAL A 45 -2.023 6.920 -1.198 1.00 0.51 H new ATOM 0 HG12 VAL A 45 -0.885 6.057 -2.260 1.00 0.51 H new ATOM 0 HG13 VAL A 45 -0.531 6.223 -0.524 1.00 0.51 H new ATOM 0 HG21 VAL A 45 -1.423 9.141 -0.257 1.00 0.66 H new ATOM 0 HG22 VAL A 45 0.082 8.473 0.417 1.00 0.66 H new ATOM 0 HG23 VAL A 45 0.140 9.893 -0.653 1.00 0.66 H new ATOM 713 N ILE A 46 2.239 5.769 -0.901 1.00 0.53 N ATOM 714 CA ILE A 46 2.860 5.009 0.228 1.00 0.82 C ATOM 715 C ILE A 46 4.384 5.199 0.178 1.00 0.78 C ATOM 716 O ILE A 46 5.003 5.592 1.147 1.00 0.86 O ATOM 717 CB ILE A 46 2.483 3.503 0.085 1.00 1.16 C ATOM 718 CG1 ILE A 46 1.126 3.199 0.758 1.00 1.07 C ATOM 719 CG2 ILE A 46 3.549 2.589 0.704 1.00 2.05 C ATOM 720 CD1 ILE A 46 1.082 3.722 2.201 1.00 1.41 C ATOM 0 H ILE A 46 2.112 5.235 -1.761 1.00 0.53 H new ATOM 0 HA ILE A 46 2.494 5.374 1.188 1.00 0.82 H new ATOM 0 HB ILE A 46 2.416 3.304 -0.985 1.00 1.16 H new ATOM 0 HG12 ILE A 46 0.322 3.655 0.180 1.00 1.07 H new ATOM 0 HG13 ILE A 46 0.950 2.123 0.755 1.00 1.07 H new ATOM 0 HG21 ILE A 46 3.250 1.548 0.584 1.00 2.05 H new ATOM 0 HG22 ILE A 46 4.503 2.752 0.203 1.00 2.05 H new ATOM 0 HG23 ILE A 46 3.652 2.817 1.765 1.00 2.05 H new ATOM 0 HD11 ILE A 46 0.113 3.490 2.643 1.00 1.41 H new ATOM 0 HD12 ILE A 46 1.870 3.246 2.785 1.00 1.41 H new ATOM 0 HD13 ILE A 46 1.232 4.802 2.201 1.00 1.41 H new ATOM 732 N ALA A 47 4.988 4.888 -0.937 1.00 0.75 N ATOM 733 CA ALA A 47 6.467 5.020 -1.057 1.00 0.75 C ATOM 734 C ALA A 47 6.877 6.471 -0.787 1.00 0.74 C ATOM 735 O ALA A 47 7.931 6.733 -0.238 1.00 0.83 O ATOM 736 CB ALA A 47 6.894 4.591 -2.454 1.00 0.77 C ATOM 0 H ALA A 47 4.517 4.546 -1.775 1.00 0.75 H new ATOM 0 HA ALA A 47 6.960 4.381 -0.325 1.00 0.75 H new ATOM 0 HB1 ALA A 47 7.976 4.685 -2.549 1.00 0.77 H new ATOM 0 HB2 ALA A 47 6.604 3.554 -2.621 1.00 0.77 H new ATOM 0 HB3 ALA A 47 6.408 5.227 -3.194 1.00 0.77 H new ATOM 742 N LYS A 48 6.031 7.412 -1.126 1.00 0.72 N ATOM 743 CA LYS A 48 6.350 8.842 -0.838 1.00 0.80 C ATOM 744 C LYS A 48 6.279 9.020 0.679 1.00 0.97 C ATOM 745 O LYS A 48 7.056 9.735 1.281 1.00 1.09 O ATOM 746 CB LYS A 48 5.320 9.749 -1.517 1.00 0.90 C ATOM 747 CG LYS A 48 5.948 11.118 -1.806 1.00 1.64 C ATOM 748 CD LYS A 48 6.339 11.205 -3.285 1.00 1.90 C ATOM 749 CE LYS A 48 5.181 11.804 -4.085 1.00 2.31 C ATOM 750 NZ LYS A 48 5.151 11.195 -5.446 1.00 3.31 N ATOM 0 H LYS A 48 5.136 7.251 -1.588 1.00 0.72 H new ATOM 0 HA LYS A 48 7.338 9.106 -1.215 1.00 0.80 H new ATOM 0 HB2 LYS A 48 4.975 9.293 -2.445 1.00 0.90 H new ATOM 0 HB3 LYS A 48 4.446 9.867 -0.876 1.00 0.90 H new ATOM 0 HG2 LYS A 48 5.243 11.912 -1.559 1.00 1.64 H new ATOM 0 HG3 LYS A 48 6.827 11.266 -1.178 1.00 1.64 H new ATOM 0 HD2 LYS A 48 7.231 11.820 -3.401 1.00 1.90 H new ATOM 0 HD3 LYS A 48 6.584 10.214 -3.666 1.00 1.90 H new ATOM 0 HE2 LYS A 48 4.237 11.621 -3.572 1.00 2.31 H new ATOM 0 HE3 LYS A 48 5.298 12.885 -4.161 1.00 2.31 H new ATOM 0 HZ1 LYS A 48 4.364 11.602 -5.991 1.00 3.31 H new ATOM 0 HZ2 LYS A 48 6.048 11.392 -5.934 1.00 3.31 H new ATOM 0 HZ3 LYS A 48 5.020 10.167 -5.363 1.00 3.31 H new ATOM 764 N TYR A 49 5.348 8.336 1.297 1.00 1.05 N ATOM 765 CA TYR A 49 5.180 8.387 2.780 1.00 1.27 C ATOM 766 C TYR A 49 6.520 8.020 3.451 1.00 1.20 C ATOM 767 O TYR A 49 7.332 7.357 2.836 1.00 1.18 O ATOM 768 CB TYR A 49 4.125 7.312 3.158 1.00 1.71 C ATOM 769 CG TYR A 49 3.008 7.796 4.080 1.00 1.38 C ATOM 770 CD1 TYR A 49 2.930 9.117 4.540 1.00 1.41 C ATOM 771 CD2 TYR A 49 2.017 6.880 4.454 1.00 2.89 C ATOM 772 CE1 TYR A 49 1.874 9.519 5.364 1.00 1.39 C ATOM 773 CE2 TYR A 49 0.963 7.279 5.283 1.00 2.95 C ATOM 774 CZ TYR A 49 0.890 8.599 5.736 1.00 1.48 C ATOM 775 OH TYR A 49 -0.152 8.995 6.549 1.00 1.83 O ATOM 0 H TYR A 49 4.681 7.729 0.821 1.00 1.05 H new ATOM 0 HA TYR A 49 4.869 9.380 3.104 1.00 1.27 H new ATOM 0 HB2 TYR A 49 3.677 6.927 2.242 1.00 1.71 H new ATOM 0 HB3 TYR A 49 4.636 6.477 3.639 1.00 1.71 H new ATOM 0 HD1 TYR A 49 3.690 9.830 4.256 1.00 1.41 H new ATOM 0 HD2 TYR A 49 2.067 5.861 4.101 1.00 2.89 H new ATOM 0 HE1 TYR A 49 1.819 10.540 5.713 1.00 1.39 H new ATOM 0 HE2 TYR A 49 0.205 6.566 5.573 1.00 2.95 H new ATOM 0 HH TYR A 49 -1.002 8.715 6.151 1.00 1.83 H new ATOM 785 N PRO A 50 6.713 8.401 4.706 1.00 1.30 N ATOM 786 CA PRO A 50 7.938 8.031 5.419 1.00 1.36 C ATOM 787 C PRO A 50 7.943 6.508 5.641 1.00 1.46 C ATOM 788 O PRO A 50 8.943 5.945 6.039 1.00 1.64 O ATOM 789 CB PRO A 50 7.871 8.781 6.758 1.00 1.50 C ATOM 790 CG PRO A 50 6.542 9.571 6.781 1.00 1.55 C ATOM 791 CD PRO A 50 5.769 9.210 5.504 1.00 1.49 C ATOM 0 HA PRO A 50 8.845 8.288 4.872 1.00 1.36 H new ATOM 0 HB2 PRO A 50 7.916 8.081 7.592 1.00 1.50 H new ATOM 0 HB3 PRO A 50 8.720 9.456 6.862 1.00 1.50 H new ATOM 0 HG2 PRO A 50 5.960 9.316 7.667 1.00 1.55 H new ATOM 0 HG3 PRO A 50 6.734 10.643 6.823 1.00 1.55 H new ATOM 0 HD2 PRO A 50 4.864 8.648 5.735 1.00 1.49 H new ATOM 0 HD3 PRO A 50 5.459 10.104 4.963 1.00 1.49 H new ATOM 799 N HIS A 51 6.826 5.831 5.383 1.00 1.43 N ATOM 800 CA HIS A 51 6.764 4.349 5.565 1.00 1.59 C ATOM 801 C HIS A 51 6.698 4.001 7.050 1.00 1.52 C ATOM 802 O HIS A 51 6.968 4.817 7.909 1.00 2.02 O ATOM 803 CB HIS A 51 7.978 3.650 4.943 1.00 1.96 C ATOM 804 CG HIS A 51 8.297 4.236 3.595 1.00 1.61 C ATOM 805 ND1 HIS A 51 9.344 5.125 3.406 1.00 2.09 N ATOM 806 CD2 HIS A 51 7.733 4.054 2.358 1.00 2.68 C ATOM 807 CE1 HIS A 51 9.378 5.440 2.100 1.00 2.75 C ATOM 808 NE2 HIS A 51 8.418 4.815 1.416 1.00 3.28 N ATOM 0 H HIS A 51 5.960 6.257 5.054 1.00 1.43 H new ATOM 0 HA HIS A 51 5.865 3.999 5.058 1.00 1.59 H new ATOM 0 HB2 HIS A 51 8.840 3.752 5.602 1.00 1.96 H new ATOM 0 HB3 HIS A 51 7.778 2.583 4.843 1.00 1.96 H new ATOM 0 HD1 HIS A 51 9.974 5.476 4.127 1.00 2.09 H new ATOM 0 HD2 HIS A 51 6.886 3.417 2.147 1.00 2.68 H new ATOM 0 HE1 HIS A 51 10.095 6.116 1.658 1.00 2.75 H new ATOM 816 N LYS A 52 6.333 2.780 7.348 1.00 1.44 N ATOM 817 CA LYS A 52 6.227 2.318 8.765 1.00 1.46 C ATOM 818 C LYS A 52 5.421 3.319 9.599 1.00 1.43 C ATOM 819 O LYS A 52 5.668 3.508 10.775 1.00 2.51 O ATOM 820 CB LYS A 52 7.625 2.162 9.364 1.00 1.95 C ATOM 821 CG LYS A 52 7.544 1.329 10.644 1.00 2.70 C ATOM 822 CD LYS A 52 7.698 -0.154 10.300 1.00 4.49 C ATOM 823 CE LYS A 52 9.167 -0.558 10.428 1.00 5.47 C ATOM 824 NZ LYS A 52 9.543 -0.619 11.869 1.00 6.11 N ATOM 0 H LYS A 52 6.099 2.070 6.654 1.00 1.44 H new ATOM 0 HA LYS A 52 5.714 1.356 8.779 1.00 1.46 H new ATOM 0 HB2 LYS A 52 8.288 1.680 8.646 1.00 1.95 H new ATOM 0 HB3 LYS A 52 8.050 3.142 9.582 1.00 1.95 H new ATOM 0 HG2 LYS A 52 8.326 1.635 11.339 1.00 2.70 H new ATOM 0 HG3 LYS A 52 6.590 1.500 11.142 1.00 2.70 H new ATOM 0 HD2 LYS A 52 7.084 -0.759 10.968 1.00 4.49 H new ATOM 0 HD3 LYS A 52 7.345 -0.341 9.286 1.00 4.49 H new ATOM 0 HE2 LYS A 52 9.331 -1.527 9.957 1.00 5.47 H new ATOM 0 HE3 LYS A 52 9.799 0.160 9.906 1.00 5.47 H new ATOM 0 HZ1 LYS A 52 10.335 -1.281 11.993 1.00 6.11 H new ATOM 0 HZ2 LYS A 52 9.828 0.327 12.194 1.00 6.11 H new ATOM 0 HZ3 LYS A 52 8.728 -0.945 12.427 1.00 6.11 H new ATOM 838 N ILE A 53 4.459 3.960 8.988 1.00 1.36 N ATOM 839 CA ILE A 53 3.619 4.955 9.722 1.00 1.70 C ATOM 840 C ILE A 53 2.936 4.276 10.920 1.00 1.67 C ATOM 841 O ILE A 53 2.322 3.234 10.788 1.00 1.75 O ATOM 842 CB ILE A 53 2.562 5.524 8.762 1.00 2.02 C ATOM 843 CG1 ILE A 53 1.681 6.539 9.499 1.00 3.36 C ATOM 844 CG2 ILE A 53 1.688 4.389 8.220 1.00 1.89 C ATOM 845 CD1 ILE A 53 1.285 7.662 8.542 1.00 4.50 C ATOM 0 H ILE A 53 4.217 3.836 8.005 1.00 1.36 H new ATOM 0 HA ILE A 53 4.246 5.766 10.092 1.00 1.70 H new ATOM 0 HB ILE A 53 3.067 6.019 7.933 1.00 2.02 H new ATOM 0 HG12 ILE A 53 0.789 6.047 9.888 1.00 3.36 H new ATOM 0 HG13 ILE A 53 2.218 6.949 10.355 1.00 3.36 H new ATOM 0 HG21 ILE A 53 0.941 4.798 7.540 1.00 1.89 H new ATOM 0 HG22 ILE A 53 2.312 3.673 7.685 1.00 1.89 H new ATOM 0 HG23 ILE A 53 1.189 3.887 9.049 1.00 1.89 H new ATOM 0 HD11 ILE A 53 0.659 8.383 9.067 1.00 4.50 H new ATOM 0 HD12 ILE A 53 2.182 8.160 8.175 1.00 4.50 H new ATOM 0 HD13 ILE A 53 0.731 7.245 7.701 1.00 4.50 H new ATOM 857 N LYS A 54 3.042 4.867 12.083 1.00 1.94 N ATOM 858 CA LYS A 54 2.405 4.271 13.294 1.00 2.00 C ATOM 859 C LYS A 54 0.885 4.422 13.204 1.00 2.20 C ATOM 860 O LYS A 54 0.147 3.475 13.395 1.00 2.40 O ATOM 861 CB LYS A 54 2.913 4.995 14.542 1.00 2.38 C ATOM 862 CG LYS A 54 4.196 4.326 15.036 1.00 3.06 C ATOM 863 CD LYS A 54 5.022 5.336 15.835 1.00 3.82 C ATOM 864 CE LYS A 54 4.268 5.717 17.111 1.00 3.89 C ATOM 865 NZ LYS A 54 4.550 7.141 17.449 1.00 4.58 N ATOM 0 H LYS A 54 3.544 5.740 12.245 1.00 1.94 H new ATOM 0 HA LYS A 54 2.660 3.213 13.353 1.00 2.00 H new ATOM 0 HB2 LYS A 54 3.102 6.044 14.315 1.00 2.38 H new ATOM 0 HB3 LYS A 54 2.154 4.970 15.324 1.00 2.38 H new ATOM 0 HG2 LYS A 54 3.953 3.465 15.659 1.00 3.06 H new ATOM 0 HG3 LYS A 54 4.775 3.955 14.190 1.00 3.06 H new ATOM 0 HD2 LYS A 54 5.993 4.909 16.087 1.00 3.82 H new ATOM 0 HD3 LYS A 54 5.211 6.225 15.233 1.00 3.82 H new ATOM 0 HE2 LYS A 54 3.197 5.571 16.971 1.00 3.89 H new ATOM 0 HE3 LYS A 54 4.573 5.070 17.933 1.00 3.89 H new ATOM 0 HZ1 LYS A 54 4.038 7.400 18.316 1.00 4.58 H new ATOM 0 HZ2 LYS A 54 5.571 7.266 17.600 1.00 4.58 H new ATOM 0 HZ3 LYS A 54 4.238 7.752 16.667 1.00 4.58 H new ATOM 879 N SER A 55 0.414 5.610 12.916 1.00 2.64 N ATOM 880 CA SER A 55 -1.059 5.835 12.814 1.00 3.05 C ATOM 881 C SER A 55 -1.633 4.980 11.681 1.00 2.58 C ATOM 882 O SER A 55 -0.996 4.767 10.668 1.00 3.25 O ATOM 883 CB SER A 55 -1.328 7.312 12.525 1.00 3.81 C ATOM 884 OG SER A 55 -0.900 8.093 13.633 1.00 4.67 O ATOM 0 H SER A 55 0.989 6.435 12.747 1.00 2.64 H new ATOM 0 HA SER A 55 -1.534 5.554 13.754 1.00 3.05 H new ATOM 0 HB2 SER A 55 -0.800 7.620 11.623 1.00 3.81 H new ATOM 0 HB3 SER A 55 -2.391 7.471 12.342 1.00 3.81 H new ATOM 0 HG SER A 55 -1.070 9.041 13.450 1.00 4.67 H new ATOM 890 N GLY A 56 -2.836 4.489 11.851 1.00 2.00 N ATOM 891 CA GLY A 56 -3.464 3.646 10.791 1.00 1.70 C ATOM 892 C GLY A 56 -4.495 4.473 10.021 1.00 1.31 C ATOM 893 O GLY A 56 -4.676 4.302 8.831 1.00 1.36 O ATOM 0 H GLY A 56 -3.410 4.637 12.681 1.00 2.00 H new ATOM 0 HA2 GLY A 56 -2.700 3.273 10.109 1.00 1.70 H new ATOM 0 HA3 GLY A 56 -3.943 2.776 11.240 1.00 1.70 H new ATOM 897 N ALA A 57 -5.171 5.369 10.695 1.00 1.19 N ATOM 898 CA ALA A 57 -6.194 6.215 10.014 1.00 1.09 C ATOM 899 C ALA A 57 -5.514 7.106 8.972 1.00 1.02 C ATOM 900 O ALA A 57 -6.108 7.477 7.976 1.00 0.98 O ATOM 901 CB ALA A 57 -6.902 7.090 11.050 1.00 1.34 C ATOM 0 H ALA A 57 -5.057 5.551 11.692 1.00 1.19 H new ATOM 0 HA ALA A 57 -6.923 5.573 9.519 1.00 1.09 H new ATOM 0 HB1 ALA A 57 -7.650 7.709 10.554 1.00 1.34 H new ATOM 0 HB2 ALA A 57 -7.389 6.455 11.790 1.00 1.34 H new ATOM 0 HB3 ALA A 57 -6.172 7.730 11.545 1.00 1.34 H new ATOM 907 N GLU A 58 -4.268 7.452 9.193 1.00 1.24 N ATOM 908 CA GLU A 58 -3.540 8.319 8.218 1.00 1.29 C ATOM 909 C GLU A 58 -3.475 7.614 6.858 1.00 0.94 C ATOM 910 O GLU A 58 -3.470 8.249 5.820 1.00 0.78 O ATOM 911 CB GLU A 58 -2.119 8.586 8.737 1.00 1.73 C ATOM 912 CG GLU A 58 -1.808 10.083 8.651 1.00 2.84 C ATOM 913 CD GLU A 58 -0.610 10.407 9.546 1.00 2.98 C ATOM 914 OE1 GLU A 58 -0.580 9.915 10.663 1.00 3.14 O ATOM 915 OE2 GLU A 58 0.256 11.142 9.101 1.00 3.95 O ATOM 0 H GLU A 58 -3.725 7.170 10.009 1.00 1.24 H new ATOM 0 HA GLU A 58 -4.066 9.267 8.105 1.00 1.29 H new ATOM 0 HB2 GLU A 58 -2.029 8.245 9.768 1.00 1.73 H new ATOM 0 HB3 GLU A 58 -1.395 8.021 8.150 1.00 1.73 H new ATOM 0 HG2 GLU A 58 -1.591 10.362 7.620 1.00 2.84 H new ATOM 0 HG3 GLU A 58 -2.676 10.664 8.962 1.00 2.84 H new ATOM 922 N ALA A 59 -3.433 6.304 6.862 1.00 0.98 N ATOM 923 CA ALA A 59 -3.379 5.548 5.575 1.00 0.91 C ATOM 924 C ALA A 59 -4.657 5.820 4.781 1.00 0.74 C ATOM 925 O ALA A 59 -4.632 5.943 3.570 1.00 0.88 O ATOM 926 CB ALA A 59 -3.265 4.050 5.861 1.00 1.24 C ATOM 0 H ALA A 59 -3.434 5.726 7.703 1.00 0.98 H new ATOM 0 HA ALA A 59 -2.511 5.869 4.999 1.00 0.91 H new ATOM 0 HB1 ALA A 59 -3.226 3.502 4.920 1.00 1.24 H new ATOM 0 HB2 ALA A 59 -2.357 3.857 6.432 1.00 1.24 H new ATOM 0 HB3 ALA A 59 -4.131 3.722 6.436 1.00 1.24 H new ATOM 932 N LYS A 60 -5.772 5.926 5.460 1.00 0.72 N ATOM 933 CA LYS A 60 -7.058 6.204 4.758 1.00 0.93 C ATOM 934 C LYS A 60 -6.978 7.588 4.113 1.00 0.96 C ATOM 935 O LYS A 60 -7.532 7.825 3.056 1.00 1.19 O ATOM 936 CB LYS A 60 -8.208 6.172 5.766 1.00 1.13 C ATOM 937 CG LYS A 60 -8.374 4.752 6.308 1.00 1.87 C ATOM 938 CD LYS A 60 -9.212 4.788 7.587 1.00 2.11 C ATOM 939 CE LYS A 60 -9.498 3.359 8.051 1.00 3.24 C ATOM 940 NZ LYS A 60 -8.300 2.816 8.752 1.00 4.82 N ATOM 0 H LYS A 60 -5.845 5.831 6.473 1.00 0.72 H new ATOM 0 HA LYS A 60 -7.234 5.449 3.992 1.00 0.93 H new ATOM 0 HB2 LYS A 60 -8.007 6.863 6.584 1.00 1.13 H new ATOM 0 HB3 LYS A 60 -9.132 6.501 5.290 1.00 1.13 H new ATOM 0 HG2 LYS A 60 -8.857 4.121 5.562 1.00 1.87 H new ATOM 0 HG3 LYS A 60 -7.397 4.313 6.513 1.00 1.87 H new ATOM 0 HD2 LYS A 60 -8.682 5.335 8.366 1.00 2.11 H new ATOM 0 HD3 LYS A 60 -10.148 5.317 7.406 1.00 2.11 H new ATOM 0 HE2 LYS A 60 -10.360 3.347 8.718 1.00 3.24 H new ATOM 0 HE3 LYS A 60 -9.748 2.731 7.196 1.00 3.24 H new ATOM 0 HZ1 LYS A 60 -8.493 1.844 9.068 1.00 4.82 H new ATOM 0 HZ2 LYS A 60 -7.489 2.814 8.101 1.00 4.82 H new ATOM 0 HZ3 LYS A 60 -8.081 3.411 9.576 1.00 4.82 H new ATOM 954 N LYS A 61 -6.281 8.498 4.744 1.00 0.88 N ATOM 955 CA LYS A 61 -6.143 9.871 4.178 1.00 1.07 C ATOM 956 C LYS A 61 -5.394 9.791 2.844 1.00 1.06 C ATOM 957 O LYS A 61 -5.630 10.572 1.944 1.00 1.29 O ATOM 958 CB LYS A 61 -5.356 10.748 5.161 1.00 1.15 C ATOM 959 CG LYS A 61 -5.213 12.168 4.601 1.00 2.23 C ATOM 960 CD LYS A 61 -4.938 13.146 5.744 1.00 2.45 C ATOM 961 CE LYS A 61 -3.427 13.289 5.938 1.00 2.26 C ATOM 962 NZ LYS A 61 -3.114 14.670 6.405 1.00 2.93 N ATOM 0 H LYS A 61 -5.800 8.347 5.631 1.00 0.88 H new ATOM 0 HA LYS A 61 -7.129 10.306 4.016 1.00 1.07 H new ATOM 0 HB2 LYS A 61 -5.867 10.778 6.123 1.00 1.15 H new ATOM 0 HB3 LYS A 61 -4.370 10.317 5.337 1.00 1.15 H new ATOM 0 HG2 LYS A 61 -4.400 12.203 3.876 1.00 2.23 H new ATOM 0 HG3 LYS A 61 -6.123 12.455 4.074 1.00 2.23 H new ATOM 0 HD2 LYS A 61 -5.381 14.117 5.521 1.00 2.45 H new ATOM 0 HD3 LYS A 61 -5.402 12.788 6.663 1.00 2.45 H new ATOM 0 HE2 LYS A 61 -3.072 12.559 6.665 1.00 2.26 H new ATOM 0 HE3 LYS A 61 -2.908 13.084 5.001 1.00 2.26 H new ATOM 0 HZ1 LYS A 61 -2.087 14.767 6.537 1.00 2.93 H new ATOM 0 HZ2 LYS A 61 -3.439 15.358 5.696 1.00 2.93 H new ATOM 0 HZ3 LYS A 61 -3.598 14.849 7.308 1.00 2.93 H new ATOM 976 N LEU A 62 -4.497 8.846 2.717 1.00 0.90 N ATOM 977 CA LEU A 62 -3.727 8.704 1.445 1.00 1.04 C ATOM 978 C LEU A 62 -4.704 8.358 0.300 1.00 1.32 C ATOM 979 O LEU A 62 -5.279 7.288 0.313 1.00 1.58 O ATOM 980 CB LEU A 62 -2.702 7.570 1.587 1.00 1.02 C ATOM 981 CG LEU A 62 -1.825 7.787 2.831 1.00 0.91 C ATOM 982 CD1 LEU A 62 -0.818 6.633 2.953 1.00 1.09 C ATOM 983 CD2 LEU A 62 -1.072 9.126 2.721 1.00 0.91 C ATOM 0 H LEU A 62 -4.265 8.166 3.441 1.00 0.90 H new ATOM 0 HA LEU A 62 -3.210 9.638 1.227 1.00 1.04 H new ATOM 0 HB2 LEU A 62 -3.218 6.613 1.662 1.00 1.02 H new ATOM 0 HB3 LEU A 62 -2.075 7.525 0.696 1.00 1.02 H new ATOM 0 HG LEU A 62 -2.460 7.812 3.717 1.00 0.91 H new ATOM 0 HD11 LEU A 62 -0.195 6.785 3.835 1.00 1.09 H new ATOM 0 HD12 LEU A 62 -1.356 5.689 3.047 1.00 1.09 H new ATOM 0 HD13 LEU A 62 -0.188 6.605 2.064 1.00 1.09 H new ATOM 0 HD21 LEU A 62 -0.454 9.270 3.607 1.00 0.91 H new ATOM 0 HD22 LEU A 62 -0.438 9.115 1.834 1.00 0.91 H new ATOM 0 HD23 LEU A 62 -1.790 9.942 2.643 1.00 0.91 H new ATOM 995 N PRO A 63 -4.883 9.254 -0.662 1.00 1.44 N ATOM 996 CA PRO A 63 -5.807 8.991 -1.783 1.00 1.77 C ATOM 997 C PRO A 63 -5.298 7.816 -2.626 1.00 1.96 C ATOM 998 O PRO A 63 -4.536 7.999 -3.557 1.00 2.66 O ATOM 999 CB PRO A 63 -5.813 10.285 -2.610 1.00 1.91 C ATOM 1000 CG PRO A 63 -4.791 11.258 -1.971 1.00 1.82 C ATOM 1001 CD PRO A 63 -4.208 10.573 -0.726 1.00 1.48 C ATOM 0 HA PRO A 63 -6.806 8.725 -1.438 1.00 1.77 H new ATOM 0 HB2 PRO A 63 -5.547 10.078 -3.646 1.00 1.91 H new ATOM 0 HB3 PRO A 63 -6.809 10.728 -2.619 1.00 1.91 H new ATOM 0 HG2 PRO A 63 -3.999 11.501 -2.680 1.00 1.82 H new ATOM 0 HG3 PRO A 63 -5.275 12.196 -1.700 1.00 1.82 H new ATOM 0 HD2 PRO A 63 -3.127 10.460 -0.808 1.00 1.48 H new ATOM 0 HD3 PRO A 63 -4.400 11.159 0.173 1.00 1.48 H new ATOM 1009 N GLY A 64 -5.718 6.615 -2.311 1.00 2.14 N ATOM 1010 CA GLY A 64 -5.264 5.430 -3.098 1.00 2.43 C ATOM 1011 C GLY A 64 -5.090 4.222 -2.175 1.00 2.26 C ATOM 1012 O GLY A 64 -5.269 3.091 -2.587 1.00 2.64 O ATOM 0 H GLY A 64 -6.355 6.406 -1.543 1.00 2.14 H new ATOM 0 HA2 GLY A 64 -5.991 5.201 -3.877 1.00 2.43 H new ATOM 0 HA3 GLY A 64 -4.322 5.655 -3.598 1.00 2.43 H new ATOM 1016 N VAL A 65 -4.737 4.451 -0.935 1.00 1.95 N ATOM 1017 CA VAL A 65 -4.546 3.307 0.015 1.00 2.10 C ATOM 1018 C VAL A 65 -5.751 3.234 0.956 1.00 2.20 C ATOM 1019 O VAL A 65 -5.871 4.014 1.882 1.00 2.72 O ATOM 1020 CB VAL A 65 -3.256 3.475 0.858 1.00 2.05 C ATOM 1021 CG1 VAL A 65 -2.580 2.110 1.018 1.00 2.36 C ATOM 1022 CG2 VAL A 65 -2.262 4.435 0.182 1.00 2.01 C ATOM 0 H VAL A 65 -4.573 5.376 -0.538 1.00 1.95 H new ATOM 0 HA VAL A 65 -4.454 2.391 -0.569 1.00 2.10 H new ATOM 0 HB VAL A 65 -3.537 3.889 1.826 1.00 2.05 H new ATOM 0 HG11 VAL A 65 -1.672 2.221 1.610 1.00 2.36 H new ATOM 0 HG12 VAL A 65 -3.260 1.424 1.522 1.00 2.36 H new ATOM 0 HG13 VAL A 65 -2.326 1.712 0.035 1.00 2.36 H new ATOM 0 HG21 VAL A 65 -1.369 4.529 0.800 1.00 2.01 H new ATOM 0 HG22 VAL A 65 -1.986 4.043 -0.797 1.00 2.01 H new ATOM 0 HG23 VAL A 65 -2.726 5.414 0.063 1.00 2.01 H new ATOM 1032 N GLY A 66 -6.642 2.302 0.725 1.00 2.09 N ATOM 1033 CA GLY A 66 -7.843 2.174 1.604 1.00 2.34 C ATOM 1034 C GLY A 66 -8.694 0.989 1.147 1.00 2.11 C ATOM 1035 O GLY A 66 -8.277 0.195 0.327 1.00 3.37 O ATOM 0 H GLY A 66 -6.589 1.624 -0.035 1.00 2.09 H new ATOM 0 HA2 GLY A 66 -7.534 2.034 2.640 1.00 2.34 H new ATOM 0 HA3 GLY A 66 -8.431 3.091 1.568 1.00 2.34 H new ATOM 1039 N THR A 67 -9.885 0.868 1.677 1.00 1.71 N ATOM 1040 CA THR A 67 -10.784 -0.260 1.291 1.00 1.87 C ATOM 1041 C THR A 67 -10.116 -1.602 1.650 1.00 1.81 C ATOM 1042 O THR A 67 -10.297 -2.106 2.744 1.00 2.95 O ATOM 1043 CB THR A 67 -11.094 -0.177 -0.215 1.00 2.57 C ATOM 1044 OG1 THR A 67 -11.755 1.052 -0.486 1.00 2.65 O ATOM 1045 CG2 THR A 67 -12.001 -1.340 -0.629 1.00 4.06 C ATOM 0 H THR A 67 -10.276 1.509 2.367 1.00 1.71 H new ATOM 0 HA THR A 67 -11.724 -0.191 1.839 1.00 1.87 H new ATOM 0 HB THR A 67 -10.162 -0.233 -0.778 1.00 2.57 H new ATOM 0 HG1 THR A 67 -11.954 1.112 -1.444 1.00 2.65 H new ATOM 0 HG21 THR A 67 -12.215 -1.273 -1.696 1.00 4.06 H new ATOM 0 HG22 THR A 67 -11.500 -2.285 -0.418 1.00 4.06 H new ATOM 0 HG23 THR A 67 -12.934 -1.291 -0.068 1.00 4.06 H new ATOM 1053 N LYS A 68 -9.354 -2.187 0.753 1.00 1.44 N ATOM 1054 CA LYS A 68 -8.691 -3.489 1.064 1.00 1.47 C ATOM 1055 C LYS A 68 -7.172 -3.303 1.109 1.00 1.15 C ATOM 1056 O LYS A 68 -6.473 -4.031 1.790 1.00 1.25 O ATOM 1057 CB LYS A 68 -9.045 -4.513 -0.017 1.00 2.11 C ATOM 1058 CG LYS A 68 -8.876 -5.926 0.545 1.00 3.30 C ATOM 1059 CD LYS A 68 -9.920 -6.854 -0.079 1.00 3.43 C ATOM 1060 CE LYS A 68 -10.336 -7.914 0.943 1.00 4.71 C ATOM 1061 NZ LYS A 68 -9.158 -8.756 1.294 1.00 6.13 N ATOM 0 H LYS A 68 -9.165 -1.817 -0.179 1.00 1.44 H new ATOM 0 HA LYS A 68 -9.038 -3.844 2.034 1.00 1.47 H new ATOM 0 HB2 LYS A 68 -10.071 -4.364 -0.352 1.00 2.11 H new ATOM 0 HB3 LYS A 68 -8.402 -4.377 -0.887 1.00 2.11 H new ATOM 0 HG2 LYS A 68 -7.873 -6.295 0.332 1.00 3.30 H new ATOM 0 HG3 LYS A 68 -8.988 -5.913 1.629 1.00 3.30 H new ATOM 0 HD2 LYS A 68 -10.790 -6.279 -0.397 1.00 3.43 H new ATOM 0 HD3 LYS A 68 -9.511 -7.332 -0.969 1.00 3.43 H new ATOM 0 HE2 LYS A 68 -10.734 -7.435 1.838 1.00 4.71 H new ATOM 0 HE3 LYS A 68 -11.132 -8.536 0.534 1.00 4.71 H new ATOM 0 HZ1 LYS A 68 -9.475 -9.593 1.824 1.00 6.13 H new ATOM 0 HZ2 LYS A 68 -8.676 -9.059 0.424 1.00 6.13 H new ATOM 0 HZ3 LYS A 68 -8.499 -8.205 1.880 1.00 6.13 H new ATOM 1075 N ILE A 69 -6.656 -2.335 0.392 1.00 0.90 N ATOM 1076 CA ILE A 69 -5.181 -2.103 0.393 1.00 0.65 C ATOM 1077 C ILE A 69 -4.736 -1.693 1.797 1.00 0.65 C ATOM 1078 O ILE A 69 -3.782 -2.222 2.331 1.00 0.72 O ATOM 1079 CB ILE A 69 -4.832 -0.985 -0.595 1.00 0.57 C ATOM 1080 CG1 ILE A 69 -5.392 -1.317 -1.987 1.00 0.66 C ATOM 1081 CG2 ILE A 69 -3.309 -0.824 -0.675 1.00 0.75 C ATOM 1082 CD1 ILE A 69 -4.779 -2.617 -2.520 1.00 2.11 C ATOM 0 H ILE A 69 -7.194 -1.696 -0.194 1.00 0.90 H new ATOM 0 HA ILE A 69 -4.671 -3.019 0.096 1.00 0.65 H new ATOM 0 HB ILE A 69 -5.277 -0.052 -0.248 1.00 0.57 H new ATOM 0 HG12 ILE A 69 -6.476 -1.415 -1.935 1.00 0.66 H new ATOM 0 HG13 ILE A 69 -5.179 -0.499 -2.675 1.00 0.66 H new ATOM 0 HG21 ILE A 69 -3.064 -0.028 -1.378 1.00 0.75 H new ATOM 0 HG22 ILE A 69 -2.918 -0.571 0.310 1.00 0.75 H new ATOM 0 HG23 ILE A 69 -2.862 -1.758 -1.014 1.00 0.75 H new ATOM 0 HD11 ILE A 69 -5.188 -2.835 -3.506 1.00 2.11 H new ATOM 0 HD12 ILE A 69 -3.697 -2.506 -2.592 1.00 2.11 H new ATOM 0 HD13 ILE A 69 -5.015 -3.436 -1.841 1.00 2.11 H new ATOM 1094 N ALA A 70 -5.422 -0.752 2.396 1.00 0.67 N ATOM 1095 CA ALA A 70 -5.046 -0.296 3.768 1.00 0.72 C ATOM 1096 C ALA A 70 -5.118 -1.473 4.748 1.00 0.66 C ATOM 1097 O ALA A 70 -4.465 -1.472 5.774 1.00 0.72 O ATOM 1098 CB ALA A 70 -6.007 0.803 4.221 1.00 0.82 C ATOM 0 H ALA A 70 -6.230 -0.278 1.991 1.00 0.67 H new ATOM 0 HA ALA A 70 -4.028 0.093 3.749 1.00 0.72 H new ATOM 0 HB1 ALA A 70 -5.733 1.136 5.222 1.00 0.82 H new ATOM 0 HB2 ALA A 70 -5.949 1.644 3.530 1.00 0.82 H new ATOM 0 HB3 ALA A 70 -7.025 0.414 4.234 1.00 0.82 H new ATOM 1104 N GLU A 71 -5.906 -2.476 4.440 1.00 0.68 N ATOM 1105 CA GLU A 71 -6.017 -3.653 5.351 1.00 0.75 C ATOM 1106 C GLU A 71 -4.676 -4.390 5.390 1.00 0.77 C ATOM 1107 O GLU A 71 -4.169 -4.717 6.447 1.00 0.78 O ATOM 1108 CB GLU A 71 -7.105 -4.596 4.835 1.00 0.88 C ATOM 1109 CG GLU A 71 -7.778 -5.295 6.016 1.00 1.45 C ATOM 1110 CD GLU A 71 -8.465 -6.573 5.529 1.00 2.25 C ATOM 1111 OE1 GLU A 71 -9.296 -6.473 4.641 1.00 3.16 O ATOM 1112 OE2 GLU A 71 -8.148 -7.629 6.052 1.00 3.25 O ATOM 0 H GLU A 71 -6.476 -2.528 3.596 1.00 0.68 H new ATOM 0 HA GLU A 71 -6.277 -3.316 6.355 1.00 0.75 H new ATOM 0 HB2 GLU A 71 -7.844 -4.036 4.261 1.00 0.88 H new ATOM 0 HB3 GLU A 71 -6.671 -5.335 4.161 1.00 0.88 H new ATOM 0 HG2 GLU A 71 -7.038 -5.535 6.780 1.00 1.45 H new ATOM 0 HG3 GLU A 71 -8.508 -4.630 6.478 1.00 1.45 H new ATOM 1119 N LYS A 72 -4.100 -4.650 4.243 1.00 0.89 N ATOM 1120 CA LYS A 72 -2.788 -5.362 4.201 1.00 1.04 C ATOM 1121 C LYS A 72 -1.723 -4.492 4.872 1.00 1.00 C ATOM 1122 O LYS A 72 -0.980 -4.947 5.721 1.00 1.23 O ATOM 1123 CB LYS A 72 -2.395 -5.625 2.745 1.00 1.22 C ATOM 1124 CG LYS A 72 -3.502 -6.425 2.053 1.00 1.55 C ATOM 1125 CD LYS A 72 -3.199 -7.920 2.163 1.00 2.24 C ATOM 1126 CE LYS A 72 -2.155 -8.309 1.113 1.00 2.06 C ATOM 1127 NZ LYS A 72 -2.434 -9.689 0.623 1.00 2.69 N ATOM 0 H LYS A 72 -4.484 -4.399 3.332 1.00 0.89 H new ATOM 0 HA LYS A 72 -2.869 -6.313 4.728 1.00 1.04 H new ATOM 0 HB2 LYS A 72 -2.234 -4.681 2.224 1.00 1.22 H new ATOM 0 HB3 LYS A 72 -1.455 -6.175 2.705 1.00 1.22 H new ATOM 0 HG2 LYS A 72 -4.466 -6.204 2.512 1.00 1.55 H new ATOM 0 HG3 LYS A 72 -3.574 -6.134 1.005 1.00 1.55 H new ATOM 0 HD2 LYS A 72 -2.831 -8.154 3.162 1.00 2.24 H new ATOM 0 HD3 LYS A 72 -4.111 -8.498 2.016 1.00 2.24 H new ATOM 0 HE2 LYS A 72 -2.180 -7.604 0.282 1.00 2.06 H new ATOM 0 HE3 LYS A 72 -1.155 -8.260 1.543 1.00 2.06 H new ATOM 0 HZ1 LYS A 72 -1.725 -9.954 -0.090 1.00 2.69 H new ATOM 0 HZ2 LYS A 72 -2.389 -10.356 1.420 1.00 2.69 H new ATOM 0 HZ3 LYS A 72 -3.382 -9.721 0.197 1.00 2.69 H new ATOM 1141 N ILE A 73 -1.654 -3.238 4.499 1.00 0.90 N ATOM 1142 CA ILE A 73 -0.649 -2.318 5.110 1.00 0.88 C ATOM 1143 C ILE A 73 -0.900 -2.219 6.625 1.00 0.60 C ATOM 1144 O ILE A 73 -0.008 -1.884 7.384 1.00 0.68 O ATOM 1145 CB ILE A 73 -0.769 -0.938 4.445 1.00 1.12 C ATOM 1146 CG1 ILE A 73 -0.447 -1.089 2.950 1.00 1.73 C ATOM 1147 CG2 ILE A 73 0.216 0.045 5.090 1.00 1.07 C ATOM 1148 CD1 ILE A 73 -0.559 0.263 2.238 1.00 0.88 C ATOM 0 H ILE A 73 -2.255 -2.811 3.794 1.00 0.90 H new ATOM 0 HA ILE A 73 0.360 -2.700 4.953 1.00 0.88 H new ATOM 0 HB ILE A 73 -1.780 -0.552 4.575 1.00 1.12 H new ATOM 0 HG12 ILE A 73 0.559 -1.489 2.827 1.00 1.73 H new ATOM 0 HG13 ILE A 73 -1.132 -1.804 2.495 1.00 1.73 H new ATOM 0 HG21 ILE A 73 0.123 1.020 4.612 1.00 1.07 H new ATOM 0 HG22 ILE A 73 -0.008 0.139 6.153 1.00 1.07 H new ATOM 0 HG23 ILE A 73 1.234 -0.325 4.965 1.00 1.07 H new ATOM 0 HD11 ILE A 73 -0.328 0.137 1.180 1.00 0.88 H new ATOM 0 HD12 ILE A 73 -1.573 0.647 2.344 1.00 0.88 H new ATOM 0 HD13 ILE A 73 0.144 0.967 2.682 1.00 0.88 H new ATOM 1160 N ASP A 74 -2.097 -2.521 7.071 1.00 0.67 N ATOM 1161 CA ASP A 74 -2.388 -2.462 8.532 1.00 0.81 C ATOM 1162 C ASP A 74 -1.658 -3.615 9.220 1.00 0.91 C ATOM 1163 O ASP A 74 -1.061 -3.447 10.268 1.00 1.19 O ATOM 1164 CB ASP A 74 -3.896 -2.594 8.763 1.00 0.97 C ATOM 1165 CG ASP A 74 -4.282 -1.860 10.048 1.00 1.50 C ATOM 1166 OD1 ASP A 74 -3.768 -0.773 10.263 1.00 2.18 O ATOM 1167 OD2 ASP A 74 -5.083 -2.395 10.795 1.00 2.61 O ATOM 0 H ASP A 74 -2.881 -2.805 6.484 1.00 0.67 H new ATOM 0 HA ASP A 74 -2.051 -1.510 8.942 1.00 0.81 H new ATOM 0 HB2 ASP A 74 -4.442 -2.178 7.916 1.00 0.97 H new ATOM 0 HB3 ASP A 74 -4.173 -3.646 8.835 1.00 0.97 H new ATOM 1172 N GLU A 75 -1.683 -4.783 8.624 1.00 1.09 N ATOM 1173 CA GLU A 75 -0.972 -5.955 9.220 1.00 1.50 C ATOM 1174 C GLU A 75 0.519 -5.623 9.331 1.00 1.49 C ATOM 1175 O GLU A 75 1.206 -6.081 10.225 1.00 1.72 O ATOM 1176 CB GLU A 75 -1.157 -7.180 8.323 1.00 1.87 C ATOM 1177 CG GLU A 75 -2.578 -7.725 8.489 1.00 2.27 C ATOM 1178 CD GLU A 75 -2.581 -9.231 8.222 1.00 2.45 C ATOM 1179 OE1 GLU A 75 -2.736 -9.609 7.072 1.00 2.48 O ATOM 1180 OE2 GLU A 75 -2.428 -9.981 9.172 1.00 3.62 O ATOM 0 H GLU A 75 -2.168 -4.974 7.747 1.00 1.09 H new ATOM 0 HA GLU A 75 -1.380 -6.171 10.207 1.00 1.50 H new ATOM 0 HB2 GLU A 75 -0.978 -6.912 7.282 1.00 1.87 H new ATOM 0 HB3 GLU A 75 -0.429 -7.948 8.584 1.00 1.87 H new ATOM 0 HG2 GLU A 75 -2.941 -7.523 9.497 1.00 2.27 H new ATOM 0 HG3 GLU A 75 -3.255 -7.221 7.799 1.00 2.27 H new ATOM 1187 N PHE A 76 1.013 -4.807 8.433 1.00 1.31 N ATOM 1188 CA PHE A 76 2.449 -4.402 8.469 1.00 1.38 C ATOM 1189 C PHE A 76 2.736 -3.705 9.794 1.00 1.43 C ATOM 1190 O PHE A 76 3.674 -4.027 10.498 1.00 1.55 O ATOM 1191 CB PHE A 76 2.719 -3.422 7.316 1.00 1.56 C ATOM 1192 CG PHE A 76 3.582 -4.074 6.265 1.00 1.46 C ATOM 1193 CD1 PHE A 76 4.965 -4.169 6.454 1.00 3.17 C ATOM 1194 CD2 PHE A 76 2.998 -4.575 5.096 1.00 1.84 C ATOM 1195 CE1 PHE A 76 5.766 -4.766 5.474 1.00 4.39 C ATOM 1196 CE2 PHE A 76 3.798 -5.171 4.115 1.00 2.80 C ATOM 1197 CZ PHE A 76 5.182 -5.269 4.303 1.00 3.98 C ATOM 0 H PHE A 76 0.474 -4.400 7.668 1.00 1.31 H new ATOM 0 HA PHE A 76 3.087 -5.280 8.368 1.00 1.38 H new ATOM 0 HB2 PHE A 76 1.776 -3.102 6.874 1.00 1.56 H new ATOM 0 HB3 PHE A 76 3.212 -2.528 7.698 1.00 1.56 H new ATOM 0 HD1 PHE A 76 5.414 -3.782 7.356 1.00 3.17 H new ATOM 0 HD2 PHE A 76 1.930 -4.502 4.951 1.00 1.84 H new ATOM 0 HE1 PHE A 76 6.834 -4.839 5.620 1.00 4.39 H new ATOM 0 HE2 PHE A 76 3.348 -5.556 3.212 1.00 2.80 H new ATOM 0 HZ PHE A 76 5.799 -5.732 3.547 1.00 3.98 H new ATOM 1207 N LEU A 77 1.939 -2.733 10.107 1.00 1.41 N ATOM 1208 CA LEU A 77 2.137 -1.956 11.358 1.00 1.56 C ATOM 1209 C LEU A 77 1.320 -2.566 12.506 1.00 1.63 C ATOM 1210 O LEU A 77 1.138 -1.946 13.537 1.00 1.90 O ATOM 1211 CB LEU A 77 1.700 -0.508 11.108 1.00 1.62 C ATOM 1212 CG LEU A 77 2.315 0.004 9.791 1.00 1.50 C ATOM 1213 CD1 LEU A 77 1.281 0.818 9.019 1.00 2.49 C ATOM 1214 CD2 LEU A 77 3.532 0.871 10.097 1.00 2.55 C ATOM 0 H LEU A 77 1.144 -2.436 9.541 1.00 1.41 H new ATOM 0 HA LEU A 77 3.189 -1.983 11.643 1.00 1.56 H new ATOM 0 HB2 LEU A 77 0.613 -0.450 11.059 1.00 1.62 H new ATOM 0 HB3 LEU A 77 2.016 0.125 11.937 1.00 1.62 H new ATOM 0 HG LEU A 77 2.623 -0.847 9.184 1.00 1.50 H new ATOM 0 HD11 LEU A 77 1.721 1.177 8.089 1.00 2.49 H new ATOM 0 HD12 LEU A 77 0.419 0.191 8.794 1.00 2.49 H new ATOM 0 HD13 LEU A 77 0.963 1.668 9.622 1.00 2.49 H new ATOM 0 HD21 LEU A 77 3.965 1.232 9.164 1.00 2.55 H new ATOM 0 HD22 LEU A 77 3.229 1.721 10.709 1.00 2.55 H new ATOM 0 HD23 LEU A 77 4.273 0.281 10.637 1.00 2.55 H new ATOM 1226 N ALA A 78 0.825 -3.771 12.341 1.00 1.49 N ATOM 1227 CA ALA A 78 0.023 -4.411 13.425 1.00 1.60 C ATOM 1228 C ALA A 78 0.957 -5.077 14.442 1.00 1.93 C ATOM 1229 O ALA A 78 0.596 -5.271 15.587 1.00 2.27 O ATOM 1230 CB ALA A 78 -0.902 -5.468 12.817 1.00 1.49 C ATOM 0 H ALA A 78 0.944 -4.336 11.500 1.00 1.49 H new ATOM 0 HA ALA A 78 -0.571 -3.648 13.929 1.00 1.60 H new ATOM 0 HB1 ALA A 78 -1.488 -5.936 13.607 1.00 1.49 H new ATOM 0 HB2 ALA A 78 -1.572 -4.995 12.099 1.00 1.49 H new ATOM 0 HB3 ALA A 78 -0.305 -6.226 12.311 1.00 1.49 H new