USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 367 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 30 LYS NZ :NH3+ 134:sc= 0.194 (180deg=0) USER MOD Set 1.2: A 31 SER OG : rot 180:sc= 0.0315 USER MOD Single : A 8 THR OG1 : rot -127:sc= 1.22 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 73:sc= 1.24 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot -101:sc= 0.188 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 45 TYR OH : rot 30:sc= 1.19 USER MOD Single : A 57 LYS NZ :NH3+ 165:sc= 1.25 (180deg=1.07) USER MOD ----------------------------------------------------------------- ATOM 106 N THR A 8 5.557 -1.842 -7.709 1.00 0.00 N ATOM 107 CA THR A 8 5.152 -3.128 -7.237 1.00 0.00 C ATOM 108 C THR A 8 6.260 -3.806 -6.420 1.00 0.00 C ATOM 109 O THR A 8 7.440 -3.740 -6.766 1.00 0.00 O ATOM 110 CB THR A 8 4.795 -3.979 -8.452 1.00 0.00 C ATOM 111 OG1 THR A 8 3.761 -3.312 -9.196 1.00 0.00 O ATOM 112 CG2 THR A 8 4.332 -5.360 -8.053 1.00 0.00 C ATOM 0 HA THR A 8 4.293 -3.017 -6.575 1.00 0.00 H new ATOM 0 HB THR A 8 5.688 -4.100 -9.065 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.014 -3.929 -9.343 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.087 -5.934 -8.947 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.126 -5.865 -7.503 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.448 -5.279 -7.421 1.00 0.00 H new ATOM 120 N GLY A 9 5.870 -4.424 -5.326 1.00 0.00 N ATOM 121 CA GLY A 9 6.817 -5.095 -4.475 1.00 0.00 C ATOM 122 C GLY A 9 7.103 -4.292 -3.236 1.00 0.00 C ATOM 123 O GLY A 9 7.636 -4.811 -2.256 1.00 0.00 O ATOM 0 H GLY A 9 4.902 -4.473 -5.008 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.428 -6.074 -4.195 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.744 -5.266 -5.022 1.00 0.00 H new ATOM 127 N THR A 10 6.748 -3.025 -3.277 1.00 0.00 N ATOM 128 CA THR A 10 6.952 -2.144 -2.156 1.00 0.00 C ATOM 129 C THR A 10 5.979 -2.484 -1.032 1.00 0.00 C ATOM 130 O THR A 10 4.760 -2.552 -1.241 1.00 0.00 O ATOM 131 CB THR A 10 6.760 -0.678 -2.572 1.00 0.00 C ATOM 132 OG1 THR A 10 7.607 -0.385 -3.699 1.00 0.00 O ATOM 133 CG2 THR A 10 7.082 0.286 -1.426 1.00 0.00 C ATOM 0 H THR A 10 6.312 -2.582 -4.086 1.00 0.00 H new ATOM 0 HA THR A 10 7.974 -2.279 -1.803 1.00 0.00 H new ATOM 0 HB THR A 10 5.713 -0.540 -2.840 1.00 0.00 H new ATOM 0 HG1 THR A 10 7.484 0.550 -3.966 1.00 0.00 H new ATOM 0 HG21 THR A 10 6.934 1.312 -1.761 1.00 0.00 H new ATOM 0 HG22 THR A 10 6.423 0.081 -0.582 1.00 0.00 H new ATOM 0 HG23 THR A 10 8.119 0.151 -1.118 1.00 0.00 H new ATOM 141 N LYS A 11 6.522 -2.721 0.118 1.00 0.00 N ATOM 142 CA LYS A 11 5.762 -3.001 1.299 1.00 0.00 C ATOM 143 C LYS A 11 5.561 -1.690 2.015 1.00 0.00 C ATOM 144 O LYS A 11 6.518 -1.093 2.528 1.00 0.00 O ATOM 145 CB LYS A 11 6.498 -4.012 2.184 1.00 0.00 C ATOM 146 CG LYS A 11 6.772 -5.335 1.482 1.00 0.00 C ATOM 147 CD LYS A 11 7.559 -6.294 2.357 1.00 0.00 C ATOM 148 CE LYS A 11 7.784 -7.615 1.641 1.00 0.00 C ATOM 149 NZ LYS A 11 8.550 -8.574 2.462 1.00 0.00 N ATOM 0 H LYS A 11 7.531 -2.726 0.269 1.00 0.00 H new ATOM 0 HA LYS A 11 4.799 -3.446 1.049 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.443 -3.579 2.511 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.906 -4.199 3.080 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.826 -5.797 1.198 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.325 -5.149 0.561 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.519 -5.849 2.620 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.022 -6.467 3.289 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.821 -8.053 1.379 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.316 -7.434 0.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.678 -9.460 1.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.480 -8.169 2.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.031 -8.769 3.342 1.00 0.00 H new ATOM 163 N VAL A 12 4.357 -1.226 2.009 1.00 0.00 N ATOM 164 CA VAL A 12 4.045 0.075 2.510 1.00 0.00 C ATOM 165 C VAL A 12 2.946 -0.023 3.554 1.00 0.00 C ATOM 166 O VAL A 12 2.405 -1.089 3.802 1.00 0.00 O ATOM 167 CB VAL A 12 3.570 0.947 1.330 1.00 0.00 C ATOM 168 CG1 VAL A 12 2.226 0.532 0.777 1.00 0.00 C ATOM 169 CG2 VAL A 12 3.656 2.402 1.598 1.00 0.00 C ATOM 0 H VAL A 12 3.552 -1.742 1.653 1.00 0.00 H new ATOM 0 HA VAL A 12 4.926 0.519 2.974 1.00 0.00 H new ATOM 0 HB VAL A 12 4.288 0.752 0.534 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.954 1.188 -0.050 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.281 -0.497 0.421 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.472 0.605 1.561 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.306 2.954 0.726 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.035 2.651 2.458 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.691 2.673 1.808 1.00 0.00 H new ATOM 179 N LYS A 13 2.631 1.067 4.140 1.00 0.00 N ATOM 180 CA LYS A 13 1.536 1.132 5.061 1.00 0.00 C ATOM 181 C LYS A 13 0.420 1.909 4.410 1.00 0.00 C ATOM 182 O LYS A 13 0.676 2.842 3.648 1.00 0.00 O ATOM 183 CB LYS A 13 1.951 1.688 6.438 1.00 0.00 C ATOM 184 CG LYS A 13 0.807 1.755 7.457 1.00 0.00 C ATOM 185 CD LYS A 13 1.302 1.648 8.896 1.00 0.00 C ATOM 186 CE LYS A 13 2.359 2.674 9.233 1.00 0.00 C ATOM 187 NZ LYS A 13 2.862 2.490 10.609 1.00 0.00 N ATOM 0 H LYS A 13 3.120 1.951 4.002 1.00 0.00 H new ATOM 0 HA LYS A 13 1.180 0.125 5.281 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.749 1.066 6.844 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.364 2.688 6.305 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.266 2.693 7.331 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.100 0.950 7.258 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.458 1.767 9.575 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.706 0.649 9.062 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.186 2.594 8.527 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.944 3.676 9.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.586 3.208 10.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.076 2.590 11.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.279 1.542 10.702 1.00 0.00 H new ATOM 201 N VAL A 14 -0.783 1.505 4.672 1.00 0.00 N ATOM 202 CA VAL A 14 -1.948 2.034 4.045 1.00 0.00 C ATOM 203 C VAL A 14 -2.940 2.517 5.094 1.00 0.00 C ATOM 204 O VAL A 14 -3.257 1.799 6.056 1.00 0.00 O ATOM 205 CB VAL A 14 -2.617 0.935 3.163 1.00 0.00 C ATOM 206 CG1 VAL A 14 -3.953 1.394 2.629 1.00 0.00 C ATOM 207 CG2 VAL A 14 -1.705 0.541 2.002 1.00 0.00 C ATOM 0 H VAL A 14 -0.986 0.772 5.352 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.656 2.877 3.419 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.781 0.065 3.798 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -4.392 0.604 2.019 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.619 1.622 3.461 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -3.814 2.288 2.021 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.192 -0.227 1.401 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.506 1.415 1.382 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.765 0.153 2.393 1.00 0.00 H new ATOM 217 N LYS A 15 -3.391 3.718 4.927 1.00 0.00 N ATOM 218 CA LYS A 15 -4.404 4.274 5.761 1.00 0.00 C ATOM 219 C LYS A 15 -5.638 4.352 4.914 1.00 0.00 C ATOM 220 O LYS A 15 -5.663 5.078 3.957 1.00 0.00 O ATOM 221 CB LYS A 15 -4.003 5.676 6.190 1.00 0.00 C ATOM 222 CG LYS A 15 -4.927 6.324 7.199 1.00 0.00 C ATOM 223 CD LYS A 15 -4.406 7.688 7.598 1.00 0.00 C ATOM 224 CE LYS A 15 -5.225 8.282 8.720 1.00 0.00 C ATOM 225 NZ LYS A 15 -4.707 9.592 9.143 1.00 0.00 N ATOM 0 H LYS A 15 -3.061 4.349 4.197 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.560 3.672 6.656 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.999 5.638 6.612 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.953 6.310 5.305 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.927 6.420 6.776 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.014 5.689 8.081 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.365 7.605 7.910 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.429 8.355 6.736 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.261 8.388 8.397 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.225 7.600 9.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.296 9.966 9.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.727 9.487 9.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.731 10.251 8.339 1.00 0.00 H new ATOM 239 N TYR A 16 -6.627 3.597 5.222 1.00 0.00 N ATOM 240 CA TYR A 16 -7.801 3.590 4.415 1.00 0.00 C ATOM 241 C TYR A 16 -9.003 3.690 5.319 1.00 0.00 C ATOM 242 O TYR A 16 -9.344 2.742 6.041 1.00 0.00 O ATOM 243 CB TYR A 16 -7.823 2.315 3.567 1.00 0.00 C ATOM 244 CG TYR A 16 -8.853 2.298 2.480 1.00 0.00 C ATOM 245 CD1 TYR A 16 -8.689 3.064 1.338 1.00 0.00 C ATOM 246 CD2 TYR A 16 -9.983 1.522 2.590 1.00 0.00 C ATOM 247 CE1 TYR A 16 -9.630 3.056 0.333 1.00 0.00 C ATOM 248 CE2 TYR A 16 -10.933 1.504 1.593 1.00 0.00 C ATOM 249 CZ TYR A 16 -10.751 2.273 0.466 1.00 0.00 C ATOM 250 OH TYR A 16 -11.691 2.254 -0.535 1.00 0.00 O ATOM 0 H TYR A 16 -6.652 2.973 6.028 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.815 4.439 3.732 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -6.839 2.178 3.118 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -7.995 1.462 4.224 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -7.807 3.679 1.234 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -10.128 0.917 3.473 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -9.488 3.659 -0.551 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -11.816 0.890 1.695 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.421 1.650 -0.287 1.00 0.00 H new ATOM 351 N LYS A 23 -9.468 1.963 8.981 1.00 0.00 N ATOM 352 CA LYS A 23 -8.600 0.903 9.341 1.00 0.00 C ATOM 353 C LYS A 23 -7.241 1.164 8.720 1.00 0.00 C ATOM 354 O LYS A 23 -7.148 1.510 7.543 1.00 0.00 O ATOM 355 CB LYS A 23 -9.217 -0.408 8.844 1.00 0.00 C ATOM 356 CG LYS A 23 -8.483 -1.663 9.223 1.00 0.00 C ATOM 357 CD LYS A 23 -9.273 -2.895 8.787 1.00 0.00 C ATOM 358 CE LYS A 23 -8.527 -4.185 9.084 1.00 0.00 C ATOM 359 NZ LYS A 23 -9.292 -5.382 8.661 1.00 0.00 N ATOM 0 HA LYS A 23 -8.469 0.832 10.421 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.235 -0.476 9.227 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.287 -0.365 7.757 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.498 -1.671 8.756 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.325 -1.688 10.301 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -10.236 -2.907 9.298 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.480 -2.834 7.719 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -7.564 -4.172 8.574 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.321 -4.246 10.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.746 -6.239 8.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.200 -5.410 9.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.467 -5.338 7.637 1.00 0.00 H new ATOM 373 N ILE A 24 -6.214 1.110 9.525 1.00 0.00 N ATOM 374 CA ILE A 24 -4.871 1.298 9.040 1.00 0.00 C ATOM 375 C ILE A 24 -4.142 -0.028 9.079 1.00 0.00 C ATOM 376 O ILE A 24 -4.130 -0.725 10.115 1.00 0.00 O ATOM 377 CB ILE A 24 -4.080 2.411 9.803 1.00 0.00 C ATOM 378 CG1 ILE A 24 -4.831 3.753 9.724 1.00 0.00 C ATOM 379 CG2 ILE A 24 -2.658 2.567 9.249 1.00 0.00 C ATOM 380 CD1 ILE A 24 -5.845 3.988 10.836 1.00 0.00 C ATOM 0 H ILE A 24 -6.282 0.936 10.528 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.937 1.655 8.012 1.00 0.00 H new ATOM 0 HB ILE A 24 -4.003 2.108 10.847 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -4.101 4.562 9.741 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -5.346 3.808 8.765 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.136 3.348 9.801 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.120 1.625 9.357 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.706 2.839 8.194 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -6.322 4.958 10.695 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -6.602 3.204 10.810 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -5.338 3.970 11.801 1.00 0.00 H new ATOM 392 N TYR A 25 -3.561 -0.370 7.964 1.00 0.00 N ATOM 393 CA TYR A 25 -2.949 -1.655 7.732 1.00 0.00 C ATOM 394 C TYR A 25 -1.720 -1.541 6.843 1.00 0.00 C ATOM 395 O TYR A 25 -1.481 -0.510 6.258 1.00 0.00 O ATOM 396 CB TYR A 25 -3.964 -2.709 7.184 1.00 0.00 C ATOM 397 CG TYR A 25 -5.219 -2.213 6.405 1.00 0.00 C ATOM 398 CD1 TYR A 25 -5.266 -1.007 5.681 1.00 0.00 C ATOM 399 CD2 TYR A 25 -6.366 -2.986 6.419 1.00 0.00 C ATOM 400 CE1 TYR A 25 -6.424 -0.620 5.012 1.00 0.00 C ATOM 401 CE2 TYR A 25 -7.512 -2.601 5.751 1.00 0.00 C ATOM 402 CZ TYR A 25 -7.538 -1.424 5.058 1.00 0.00 C ATOM 403 OH TYR A 25 -8.687 -1.054 4.384 1.00 0.00 O ATOM 0 H TYR A 25 -3.496 0.257 7.162 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.615 -2.021 8.703 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.415 -3.385 6.528 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.314 -3.300 8.030 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.392 -0.373 5.644 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.365 -3.916 6.967 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.447 0.308 4.459 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.389 -3.231 5.777 1.00 0.00 H new ATOM 0 HH TYR A 25 -8.556 -1.178 3.421 1.00 0.00 H new ATOM 413 N GLU A 26 -0.924 -2.579 6.796 1.00 0.00 N ATOM 414 CA GLU A 26 0.303 -2.584 6.008 1.00 0.00 C ATOM 415 C GLU A 26 0.164 -3.538 4.826 1.00 0.00 C ATOM 416 O GLU A 26 -0.304 -4.673 4.985 1.00 0.00 O ATOM 417 CB GLU A 26 1.488 -2.946 6.908 1.00 0.00 C ATOM 418 CG GLU A 26 1.719 -1.915 8.007 1.00 0.00 C ATOM 419 CD GLU A 26 2.666 -2.374 9.073 1.00 0.00 C ATOM 420 OE1 GLU A 26 3.895 -2.323 8.880 1.00 0.00 O ATOM 421 OE2 GLU A 26 2.198 -2.770 10.155 1.00 0.00 O ATOM 0 H GLU A 26 -1.100 -3.449 7.299 1.00 0.00 H new ATOM 0 HA GLU A 26 0.487 -1.590 5.599 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.312 -3.922 7.360 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.389 -3.034 6.300 1.00 0.00 H new ATOM 0 HG2 GLU A 26 2.106 -1.000 7.559 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.762 -1.665 8.466 1.00 0.00 H new ATOM 428 N ALA A 27 0.572 -3.099 3.659 1.00 0.00 N ATOM 429 CA ALA A 27 0.355 -3.851 2.448 1.00 0.00 C ATOM 430 C ALA A 27 1.554 -3.838 1.544 1.00 0.00 C ATOM 431 O ALA A 27 2.576 -3.267 1.854 1.00 0.00 O ATOM 432 CB ALA A 27 -0.832 -3.286 1.691 1.00 0.00 C ATOM 0 H ALA A 27 1.061 -2.214 3.523 1.00 0.00 H new ATOM 0 HA ALA A 27 0.165 -4.882 2.746 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -0.988 -3.860 0.778 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.724 -3.347 2.315 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -0.638 -2.244 1.436 1.00 0.00 H new ATOM 438 N SER A 28 1.425 -4.510 0.446 1.00 0.00 N ATOM 439 CA SER A 28 2.401 -4.496 -0.580 1.00 0.00 C ATOM 440 C SER A 28 1.733 -4.018 -1.873 1.00 0.00 C ATOM 441 O SER A 28 0.585 -4.400 -2.170 1.00 0.00 O ATOM 442 CB SER A 28 2.973 -5.892 -0.735 1.00 0.00 C ATOM 443 OG SER A 28 3.389 -6.381 0.540 1.00 0.00 O ATOM 0 H SER A 28 0.616 -5.096 0.239 1.00 0.00 H new ATOM 0 HA SER A 28 3.220 -3.819 -0.337 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.224 -6.557 -1.165 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.818 -5.876 -1.423 1.00 0.00 H new ATOM 0 HG SER A 28 3.757 -7.284 0.440 1.00 0.00 H new ATOM 449 N ILE A 29 2.409 -3.147 -2.584 1.00 0.00 N ATOM 450 CA ILE A 29 1.906 -2.607 -3.835 1.00 0.00 C ATOM 451 C ILE A 29 1.977 -3.680 -4.903 1.00 0.00 C ATOM 452 O ILE A 29 3.042 -4.291 -5.096 1.00 0.00 O ATOM 453 CB ILE A 29 2.743 -1.376 -4.299 1.00 0.00 C ATOM 454 CG1 ILE A 29 2.767 -0.272 -3.219 1.00 0.00 C ATOM 455 CG2 ILE A 29 2.236 -0.828 -5.634 1.00 0.00 C ATOM 456 CD1 ILE A 29 1.399 0.213 -2.785 1.00 0.00 C ATOM 0 H ILE A 29 3.325 -2.789 -2.315 1.00 0.00 H new ATOM 0 HA ILE A 29 0.876 -2.286 -3.679 1.00 0.00 H new ATOM 0 HB ILE A 29 3.768 -1.717 -4.448 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.299 -0.648 -2.345 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.336 0.577 -3.598 1.00 0.00 H new ATOM 0 HG21 ILE A 29 2.841 0.029 -5.929 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.309 -1.603 -6.397 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.196 -0.519 -5.529 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.511 0.987 -2.025 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.869 0.623 -3.645 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.831 -0.621 -2.372 1.00 0.00 H new ATOM 468 N LYS A 30 0.868 -3.926 -5.576 1.00 0.00 N ATOM 469 CA LYS A 30 0.847 -4.925 -6.606 1.00 0.00 C ATOM 470 C LYS A 30 0.727 -4.243 -7.988 1.00 0.00 C ATOM 471 O LYS A 30 1.417 -4.614 -8.916 1.00 0.00 O ATOM 472 CB LYS A 30 -0.293 -5.937 -6.355 1.00 0.00 C ATOM 473 CG LYS A 30 0.008 -7.393 -6.792 1.00 0.00 C ATOM 474 CD LYS A 30 0.177 -7.575 -8.305 1.00 0.00 C ATOM 475 CE LYS A 30 -1.118 -7.314 -9.053 1.00 0.00 C ATOM 476 NZ LYS A 30 -0.975 -7.511 -10.506 1.00 0.00 N ATOM 0 H LYS A 30 -0.019 -3.447 -5.423 1.00 0.00 H new ATOM 0 HA LYS A 30 1.781 -5.487 -6.590 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.530 -5.936 -5.291 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.184 -5.594 -6.881 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.917 -7.729 -6.294 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.801 -8.038 -6.448 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.949 -6.897 -8.668 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.519 -8.589 -8.513 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.894 -7.978 -8.673 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.448 -6.294 -8.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.776 -8.071 -10.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.961 -6.586 -10.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.086 -8.015 -10.702 1.00 0.00 H new ATOM 490 N SER A 31 -0.115 -3.220 -8.095 1.00 0.00 N ATOM 491 CA SER A 31 -0.299 -2.494 -9.367 1.00 0.00 C ATOM 492 C SER A 31 -0.615 -1.013 -9.086 1.00 0.00 C ATOM 493 O SER A 31 -0.813 -0.631 -7.921 1.00 0.00 O ATOM 494 CB SER A 31 -1.443 -3.133 -10.187 1.00 0.00 C ATOM 495 OG SER A 31 -1.174 -4.494 -10.479 1.00 0.00 O ATOM 0 H SER A 31 -0.683 -2.869 -7.324 1.00 0.00 H new ATOM 0 HA SER A 31 0.623 -2.557 -9.944 1.00 0.00 H new ATOM 0 HB2 SER A 31 -2.377 -3.057 -9.631 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.579 -2.580 -11.116 1.00 0.00 H new ATOM 0 HG SER A 31 -1.916 -4.870 -10.997 1.00 0.00 H new ATOM 501 N THR A 32 -0.618 -0.169 -10.114 1.00 0.00 N ATOM 502 CA THR A 32 -0.999 1.231 -9.952 1.00 0.00 C ATOM 503 C THR A 32 -1.692 1.719 -11.224 1.00 0.00 C ATOM 504 O THR A 32 -1.298 1.351 -12.339 1.00 0.00 O ATOM 505 CB THR A 32 0.216 2.138 -9.703 1.00 0.00 C ATOM 506 OG1 THR A 32 1.190 1.453 -8.898 1.00 0.00 O ATOM 507 CG2 THR A 32 -0.216 3.358 -8.946 1.00 0.00 C ATOM 0 H THR A 32 -0.361 -0.429 -11.066 1.00 0.00 H new ATOM 0 HA THR A 32 -1.661 1.286 -9.088 1.00 0.00 H new ATOM 0 HB THR A 32 0.645 2.409 -10.668 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.127 1.766 -7.971 1.00 0.00 H new ATOM 0 HG21 THR A 32 0.646 4.001 -8.770 1.00 0.00 H new ATOM 0 HG22 THR A 32 -0.961 3.902 -9.527 1.00 0.00 H new ATOM 0 HG23 THR A 32 -0.647 3.060 -7.991 1.00 0.00 H new ATOM 515 N GLU A 33 -2.689 2.534 -11.061 1.00 0.00 N ATOM 516 CA GLU A 33 -3.427 3.097 -12.171 1.00 0.00 C ATOM 517 C GLU A 33 -3.686 4.545 -11.953 1.00 0.00 C ATOM 518 O GLU A 33 -3.888 4.980 -10.841 1.00 0.00 O ATOM 519 CB GLU A 33 -4.752 2.386 -12.439 1.00 0.00 C ATOM 520 CG GLU A 33 -4.593 1.023 -13.051 1.00 0.00 C ATOM 521 CD GLU A 33 -5.878 0.502 -13.644 1.00 0.00 C ATOM 522 OE1 GLU A 33 -6.656 -0.161 -12.950 1.00 0.00 O ATOM 523 OE2 GLU A 33 -6.111 0.752 -14.842 1.00 0.00 O ATOM 0 H GLU A 33 -3.024 2.836 -10.146 1.00 0.00 H new ATOM 0 HA GLU A 33 -2.795 2.955 -13.048 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -5.300 2.292 -11.501 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -5.358 3.004 -13.102 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -3.829 1.064 -13.827 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -4.239 0.326 -12.291 1.00 0.00 H new ATOM 530 N ILE A 34 -3.664 5.284 -13.002 1.00 0.00 N ATOM 531 CA ILE A 34 -3.950 6.696 -12.929 1.00 0.00 C ATOM 532 C ILE A 34 -5.232 6.898 -13.675 1.00 0.00 C ATOM 533 O ILE A 34 -5.284 6.698 -14.886 1.00 0.00 O ATOM 534 CB ILE A 34 -2.853 7.619 -13.571 1.00 0.00 C ATOM 535 CG1 ILE A 34 -1.471 7.537 -12.879 1.00 0.00 C ATOM 536 CG2 ILE A 34 -3.317 9.080 -13.589 1.00 0.00 C ATOM 537 CD1 ILE A 34 -0.762 6.204 -12.956 1.00 0.00 C ATOM 0 H ILE A 34 -3.450 4.942 -13.939 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.994 6.978 -11.877 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.723 7.243 -14.586 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -0.823 8.295 -13.318 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.599 7.797 -11.828 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.543 9.702 -14.038 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.233 9.164 -14.173 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.505 9.414 -12.569 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.194 6.270 -12.436 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.378 5.437 -12.487 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.590 5.943 -14.000 1.00 0.00 H new ATOM 549 N ASP A 35 -6.251 7.256 -12.981 1.00 0.00 N ATOM 550 CA ASP A 35 -7.553 7.391 -13.593 1.00 0.00 C ATOM 551 C ASP A 35 -8.337 8.459 -12.872 1.00 0.00 C ATOM 552 O ASP A 35 -8.328 8.509 -11.633 1.00 0.00 O ATOM 553 CB ASP A 35 -8.316 6.056 -13.550 1.00 0.00 C ATOM 554 CG ASP A 35 -9.545 6.048 -14.435 1.00 0.00 C ATOM 555 OD1 ASP A 35 -10.635 6.461 -13.989 1.00 0.00 O ATOM 556 OD2 ASP A 35 -9.438 5.609 -15.606 1.00 0.00 O ATOM 0 H ASP A 35 -6.223 7.465 -11.983 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.424 7.676 -14.637 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -7.648 5.252 -13.858 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -8.614 5.847 -12.522 1.00 0.00 H new ATOM 561 N ASP A 36 -8.952 9.341 -13.648 1.00 0.00 N ATOM 562 CA ASP A 36 -9.790 10.460 -13.162 1.00 0.00 C ATOM 563 C ASP A 36 -8.912 11.545 -12.522 1.00 0.00 C ATOM 564 O ASP A 36 -9.367 12.380 -11.755 1.00 0.00 O ATOM 565 CB ASP A 36 -10.897 9.954 -12.192 1.00 0.00 C ATOM 566 CG ASP A 36 -11.941 11.001 -11.837 1.00 0.00 C ATOM 567 OD1 ASP A 36 -12.765 11.344 -12.703 1.00 0.00 O ATOM 568 OD2 ASP A 36 -11.999 11.457 -10.664 1.00 0.00 O ATOM 0 H ASP A 36 -8.888 9.308 -14.665 1.00 0.00 H new ATOM 0 HA ASP A 36 -10.301 10.908 -14.014 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -11.397 9.097 -12.644 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -10.427 9.601 -11.274 1.00 0.00 H new ATOM 573 N GLY A 37 -7.655 11.564 -12.918 1.00 0.00 N ATOM 574 CA GLY A 37 -6.722 12.562 -12.441 1.00 0.00 C ATOM 575 C GLY A 37 -6.031 12.190 -11.147 1.00 0.00 C ATOM 576 O GLY A 37 -5.298 13.004 -10.577 1.00 0.00 O ATOM 0 H GLY A 37 -7.255 10.893 -13.574 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.967 12.734 -13.208 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.253 13.503 -12.300 1.00 0.00 H new ATOM 580 N GLU A 38 -6.271 10.998 -10.663 1.00 0.00 N ATOM 581 CA GLU A 38 -5.639 10.540 -9.460 1.00 0.00 C ATOM 582 C GLU A 38 -4.972 9.216 -9.693 1.00 0.00 C ATOM 583 O GLU A 38 -5.317 8.498 -10.635 1.00 0.00 O ATOM 584 CB GLU A 38 -6.639 10.491 -8.299 1.00 0.00 C ATOM 585 CG GLU A 38 -7.848 9.587 -8.491 1.00 0.00 C ATOM 586 CD GLU A 38 -8.875 9.778 -7.403 1.00 0.00 C ATOM 587 OE1 GLU A 38 -9.747 10.656 -7.539 1.00 0.00 O ATOM 588 OE2 GLU A 38 -8.864 9.037 -6.416 1.00 0.00 O ATOM 0 H GLU A 38 -6.906 10.324 -11.091 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.863 11.251 -9.177 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.108 10.168 -7.403 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -6.995 11.504 -8.111 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.304 9.792 -9.460 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.524 8.546 -8.505 1.00 0.00 H new ATOM 595 N VAL A 39 -4.014 8.907 -8.875 1.00 0.00 N ATOM 596 CA VAL A 39 -3.296 7.700 -8.998 1.00 0.00 C ATOM 597 C VAL A 39 -3.668 6.779 -7.866 1.00 0.00 C ATOM 598 O VAL A 39 -3.531 7.106 -6.670 1.00 0.00 O ATOM 599 CB VAL A 39 -1.762 7.925 -9.120 1.00 0.00 C ATOM 600 CG1 VAL A 39 -1.198 8.678 -7.927 1.00 0.00 C ATOM 601 CG2 VAL A 39 -1.033 6.605 -9.371 1.00 0.00 C ATOM 0 H VAL A 39 -3.714 9.498 -8.100 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.579 7.220 -9.935 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.590 8.561 -9.988 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -0.124 8.812 -8.056 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.679 9.653 -7.852 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.386 8.110 -7.016 1.00 0.00 H new ATOM 0 HG21 VAL A 39 0.038 6.791 -9.452 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.221 5.922 -8.542 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.395 6.160 -10.298 1.00 0.00 H new ATOM 611 N LEU A 40 -4.197 5.682 -8.244 1.00 0.00 N ATOM 612 CA LEU A 40 -4.689 4.722 -7.347 1.00 0.00 C ATOM 613 C LEU A 40 -3.772 3.558 -7.371 1.00 0.00 C ATOM 614 O LEU A 40 -3.327 3.117 -8.434 1.00 0.00 O ATOM 615 CB LEU A 40 -6.114 4.273 -7.735 1.00 0.00 C ATOM 616 CG LEU A 40 -7.194 5.361 -7.847 1.00 0.00 C ATOM 617 CD1 LEU A 40 -7.164 6.282 -6.651 1.00 0.00 C ATOM 618 CD2 LEU A 40 -7.096 6.104 -9.175 1.00 0.00 C ATOM 0 H LEU A 40 -4.302 5.420 -9.224 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.740 5.154 -6.348 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -6.055 3.757 -8.694 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.448 3.541 -6.999 1.00 0.00 H new ATOM 0 HG LEU A 40 -8.171 4.877 -7.840 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -7.938 7.042 -6.757 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -7.343 5.706 -5.743 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -6.189 6.765 -6.588 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -7.873 6.867 -9.223 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -6.117 6.577 -9.256 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -7.227 5.400 -9.997 1.00 0.00 H new ATOM 630 N TYR A 41 -3.490 3.066 -6.247 1.00 0.00 N ATOM 631 CA TYR A 41 -2.625 1.962 -6.109 1.00 0.00 C ATOM 632 C TYR A 41 -3.422 0.789 -5.750 1.00 0.00 C ATOM 633 O TYR A 41 -4.418 0.896 -5.036 1.00 0.00 O ATOM 634 CB TYR A 41 -1.578 2.200 -5.029 1.00 0.00 C ATOM 635 CG TYR A 41 -0.493 3.168 -5.403 1.00 0.00 C ATOM 636 CD1 TYR A 41 -0.735 4.529 -5.503 1.00 0.00 C ATOM 637 CD2 TYR A 41 0.783 2.712 -5.661 1.00 0.00 C ATOM 638 CE1 TYR A 41 0.270 5.400 -5.851 1.00 0.00 C ATOM 639 CE2 TYR A 41 1.790 3.572 -6.007 1.00 0.00 C ATOM 640 CZ TYR A 41 1.530 4.919 -6.102 1.00 0.00 C ATOM 641 OH TYR A 41 2.537 5.785 -6.453 1.00 0.00 O ATOM 0 H TYR A 41 -3.859 3.421 -5.365 1.00 0.00 H new ATOM 0 HA TYR A 41 -2.105 1.810 -7.055 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -2.078 2.566 -4.133 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -1.120 1.245 -4.771 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -1.726 4.910 -5.305 1.00 0.00 H new ATOM 0 HD2 TYR A 41 0.992 1.655 -5.589 1.00 0.00 H new ATOM 0 HE1 TYR A 41 0.068 6.458 -5.926 1.00 0.00 H new ATOM 0 HE2 TYR A 41 2.783 3.195 -6.204 1.00 0.00 H new ATOM 0 HH TYR A 41 3.366 5.282 -6.595 1.00 0.00 H new ATOM 651 N LEU A 42 -3.001 -0.309 -6.231 1.00 0.00 N ATOM 652 CA LEU A 42 -3.634 -1.515 -5.954 1.00 0.00 C ATOM 653 C LEU A 42 -2.726 -2.241 -5.026 1.00 0.00 C ATOM 654 O LEU A 42 -1.581 -2.592 -5.383 1.00 0.00 O ATOM 655 CB LEU A 42 -3.915 -2.289 -7.263 1.00 0.00 C ATOM 656 CG LEU A 42 -4.682 -3.621 -7.152 1.00 0.00 C ATOM 657 CD1 LEU A 42 -3.778 -4.763 -6.746 1.00 0.00 C ATOM 658 CD2 LEU A 42 -5.818 -3.483 -6.167 1.00 0.00 C ATOM 0 H LEU A 42 -2.188 -0.390 -6.841 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.610 -1.382 -5.488 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.476 -1.632 -7.928 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.959 -2.491 -7.746 1.00 0.00 H new ATOM 0 HG LEU A 42 -5.081 -3.854 -8.139 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -4.360 -5.682 -6.680 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -2.990 -4.885 -7.489 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -3.331 -4.546 -5.776 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -6.354 -4.429 -6.095 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -5.420 -3.216 -5.188 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -6.501 -2.704 -6.506 1.00 0.00 H new ATOM 670 N VAL A 43 -3.196 -2.426 -3.848 1.00 0.00 N ATOM 671 CA VAL A 43 -2.419 -2.981 -2.813 1.00 0.00 C ATOM 672 C VAL A 43 -3.053 -4.285 -2.371 1.00 0.00 C ATOM 673 O VAL A 43 -4.285 -4.496 -2.513 1.00 0.00 O ATOM 674 CB VAL A 43 -2.335 -1.985 -1.585 1.00 0.00 C ATOM 675 CG1 VAL A 43 -1.954 -0.583 -2.046 1.00 0.00 C ATOM 676 CG2 VAL A 43 -3.634 -1.939 -0.775 1.00 0.00 C ATOM 0 H VAL A 43 -4.150 -2.190 -3.575 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.408 -3.161 -3.179 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.555 -2.369 -0.927 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.903 0.082 -1.184 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -0.982 -0.614 -2.539 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -2.704 -0.214 -2.745 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -3.521 -1.241 0.054 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.452 -1.611 -1.417 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.855 -2.933 -0.385 1.00 0.00 H new ATOM 686 N HIS A 44 -2.228 -5.177 -1.942 1.00 0.00 N ATOM 687 CA HIS A 44 -2.671 -6.380 -1.330 1.00 0.00 C ATOM 688 C HIS A 44 -1.864 -6.517 -0.096 1.00 0.00 C ATOM 689 O HIS A 44 -0.663 -6.253 -0.110 1.00 0.00 O ATOM 690 CB HIS A 44 -2.532 -7.616 -2.232 1.00 0.00 C ATOM 691 CG HIS A 44 -3.099 -8.861 -1.588 1.00 0.00 C ATOM 692 ND1 HIS A 44 -4.439 -9.166 -1.584 1.00 0.00 N ATOM 693 CD2 HIS A 44 -2.504 -9.837 -0.867 1.00 0.00 C ATOM 694 CE1 HIS A 44 -4.633 -10.261 -0.887 1.00 0.00 C ATOM 695 NE2 HIS A 44 -3.484 -10.682 -0.448 1.00 0.00 N ATOM 0 H HIS A 44 -1.214 -5.089 -2.008 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.739 -6.323 -1.122 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.043 -7.433 -3.177 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -1.479 -7.777 -2.465 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -1.448 -9.929 -0.662 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -5.588 -10.733 -0.708 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -3.340 -11.516 0.122 1.00 0.00 H new ATOM 704 N TYR A 45 -2.486 -6.887 0.966 1.00 0.00 N ATOM 705 CA TYR A 45 -1.815 -6.899 2.213 1.00 0.00 C ATOM 706 C TYR A 45 -0.963 -8.142 2.342 1.00 0.00 C ATOM 707 O TYR A 45 -1.457 -9.219 2.641 1.00 0.00 O ATOM 708 CB TYR A 45 -2.855 -6.701 3.341 1.00 0.00 C ATOM 709 CG TYR A 45 -3.634 -5.400 3.119 1.00 0.00 C ATOM 710 CD1 TYR A 45 -4.699 -5.333 2.208 1.00 0.00 C ATOM 711 CD2 TYR A 45 -3.251 -4.234 3.738 1.00 0.00 C ATOM 712 CE1 TYR A 45 -5.343 -4.142 1.943 1.00 0.00 C ATOM 713 CE2 TYR A 45 -3.879 -3.040 3.460 1.00 0.00 C ATOM 714 CZ TYR A 45 -4.926 -2.999 2.567 1.00 0.00 C ATOM 715 OH TYR A 45 -5.515 -1.796 2.273 1.00 0.00 O ATOM 0 H TYR A 45 -3.461 -7.186 0.995 1.00 0.00 H new ATOM 0 HA TYR A 45 -1.111 -6.071 2.293 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -3.543 -7.546 3.364 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -2.353 -6.672 4.308 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -5.021 -6.232 1.704 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -2.444 -4.254 4.455 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -6.170 -4.113 1.249 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -3.549 -2.133 3.944 1.00 0.00 H new ATOM 0 HH TYR A 45 -6.449 -1.943 2.014 1.00 0.00 H new ATOM 864 N GLU A 54 -7.482 -4.113 -3.246 1.00 0.00 N ATOM 865 CA GLU A 54 -7.952 -2.857 -2.686 1.00 0.00 C ATOM 866 C GLU A 54 -7.189 -1.679 -3.273 1.00 0.00 C ATOM 867 O GLU A 54 -5.958 -1.716 -3.400 1.00 0.00 O ATOM 868 CB GLU A 54 -7.918 -2.888 -1.146 1.00 0.00 C ATOM 869 CG GLU A 54 -8.602 -1.706 -0.474 1.00 0.00 C ATOM 870 CD GLU A 54 -8.894 -1.974 0.981 1.00 0.00 C ATOM 871 OE1 GLU A 54 -9.928 -2.627 1.270 1.00 0.00 O ATOM 872 OE2 GLU A 54 -8.119 -1.561 1.852 1.00 0.00 O ATOM 0 HA GLU A 54 -8.996 -2.721 -2.968 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -8.392 -3.808 -0.804 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.879 -2.924 -0.819 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -7.968 -0.824 -0.560 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -9.533 -1.482 -0.995 1.00 0.00 H new ATOM 879 N TRP A 55 -7.933 -0.655 -3.648 1.00 0.00 N ATOM 880 CA TRP A 55 -7.390 0.506 -4.328 1.00 0.00 C ATOM 881 C TRP A 55 -7.366 1.692 -3.399 1.00 0.00 C ATOM 882 O TRP A 55 -8.414 2.118 -2.886 1.00 0.00 O ATOM 883 CB TRP A 55 -8.224 0.834 -5.573 1.00 0.00 C ATOM 884 CG TRP A 55 -8.269 -0.295 -6.555 1.00 0.00 C ATOM 885 CD1 TRP A 55 -9.055 -1.410 -6.483 1.00 0.00 C ATOM 886 CD2 TRP A 55 -7.498 -0.424 -7.751 1.00 0.00 C ATOM 887 NE1 TRP A 55 -8.806 -2.232 -7.541 1.00 0.00 N ATOM 888 CE2 TRP A 55 -7.859 -1.650 -8.346 1.00 0.00 C ATOM 889 CE3 TRP A 55 -6.535 0.372 -8.374 1.00 0.00 C ATOM 890 CZ2 TRP A 55 -7.290 -2.097 -9.533 1.00 0.00 C ATOM 891 CZ3 TRP A 55 -5.973 -0.072 -9.551 1.00 0.00 C ATOM 892 CH2 TRP A 55 -6.350 -1.296 -10.119 1.00 0.00 C ATOM 0 H TRP A 55 -8.939 -0.605 -3.488 1.00 0.00 H new ATOM 0 HA TRP A 55 -6.370 0.279 -4.637 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -9.240 1.085 -5.268 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.810 1.717 -6.060 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -9.771 -1.611 -5.700 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -9.252 -3.134 -7.708 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -6.237 1.316 -7.942 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -7.579 -3.039 -9.974 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -5.228 0.535 -10.045 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.887 -1.614 -11.041 1.00 0.00 H new ATOM 903 N VAL A 56 -6.191 2.213 -3.178 1.00 0.00 N ATOM 904 CA VAL A 56 -5.984 3.338 -2.288 1.00 0.00 C ATOM 905 C VAL A 56 -5.252 4.427 -3.059 1.00 0.00 C ATOM 906 O VAL A 56 -4.431 4.128 -3.910 1.00 0.00 O ATOM 907 CB VAL A 56 -5.123 2.919 -1.057 1.00 0.00 C ATOM 908 CG1 VAL A 56 -5.013 4.029 -0.025 1.00 0.00 C ATOM 909 CG2 VAL A 56 -5.638 1.628 -0.435 1.00 0.00 C ATOM 0 H VAL A 56 -5.335 1.869 -3.613 1.00 0.00 H new ATOM 0 HA VAL A 56 -6.949 3.695 -1.929 1.00 0.00 H new ATOM 0 HB VAL A 56 -4.114 2.732 -1.425 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -4.404 3.688 0.812 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -4.548 4.904 -0.480 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -6.008 4.292 0.334 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -5.017 1.363 0.420 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -6.668 1.768 -0.106 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -5.599 0.827 -1.174 1.00 0.00 H new ATOM 919 N LYS A 57 -5.556 5.667 -2.774 1.00 0.00 N ATOM 920 CA LYS A 57 -4.935 6.788 -3.441 1.00 0.00 C ATOM 921 C LYS A 57 -3.581 7.047 -2.765 1.00 0.00 C ATOM 922 O LYS A 57 -3.447 6.806 -1.560 1.00 0.00 O ATOM 923 CB LYS A 57 -5.880 7.997 -3.341 1.00 0.00 C ATOM 924 CG LYS A 57 -5.512 9.223 -4.169 1.00 0.00 C ATOM 925 CD LYS A 57 -6.654 10.248 -4.099 1.00 0.00 C ATOM 926 CE LYS A 57 -6.383 11.516 -4.904 1.00 0.00 C ATOM 927 NZ LYS A 57 -5.379 12.394 -4.289 1.00 0.00 N ATOM 0 H LYS A 57 -6.245 5.931 -2.069 1.00 0.00 H new ATOM 0 HA LYS A 57 -4.757 6.592 -4.498 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -6.878 7.674 -3.636 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -5.939 8.298 -2.295 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -4.589 9.665 -3.794 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -5.330 8.935 -5.204 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -7.571 9.784 -4.464 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -6.826 10.518 -3.057 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.049 11.238 -5.904 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -7.315 12.069 -5.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -5.055 13.094 -4.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -5.800 12.886 -3.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -4.570 11.825 -3.968 1.00 0.00 H new ATOM 941 N ALA A 58 -2.607 7.552 -3.536 1.00 0.00 N ATOM 942 CA ALA A 58 -1.195 7.741 -3.100 1.00 0.00 C ATOM 943 C ALA A 58 -1.069 8.496 -1.786 1.00 0.00 C ATOM 944 O ALA A 58 -0.179 8.232 -0.974 1.00 0.00 O ATOM 945 CB ALA A 58 -0.432 8.503 -4.168 1.00 0.00 C ATOM 0 H ALA A 58 -2.770 7.849 -4.498 1.00 0.00 H new ATOM 0 HA ALA A 58 -0.781 6.744 -2.949 1.00 0.00 H new ATOM 0 HB1 ALA A 58 0.601 8.641 -3.849 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -0.451 7.939 -5.101 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -0.897 9.477 -4.323 1.00 0.00 H new ATOM 951 N ASP A 59 -1.987 9.399 -1.590 1.00 0.00 N ATOM 952 CA ASP A 59 -2.017 10.309 -0.445 1.00 0.00 C ATOM 953 C ASP A 59 -2.299 9.579 0.863 1.00 0.00 C ATOM 954 O ASP A 59 -1.912 10.032 1.938 1.00 0.00 O ATOM 955 CB ASP A 59 -3.080 11.382 -0.674 1.00 0.00 C ATOM 956 CG ASP A 59 -2.857 12.166 -1.946 1.00 0.00 C ATOM 957 OD1 ASP A 59 -3.192 11.650 -3.037 1.00 0.00 O ATOM 958 OD2 ASP A 59 -2.361 13.314 -1.889 1.00 0.00 O ATOM 0 H ASP A 59 -2.766 9.539 -2.234 1.00 0.00 H new ATOM 0 HA ASP A 59 -1.031 10.766 -0.360 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -4.063 10.911 -0.710 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -3.086 12.068 0.173 1.00 0.00 H new ATOM 963 N ARG A 60 -2.953 8.451 0.770 1.00 0.00 N ATOM 964 CA ARG A 60 -3.307 7.663 1.940 1.00 0.00 C ATOM 965 C ARG A 60 -2.317 6.555 2.183 1.00 0.00 C ATOM 966 O ARG A 60 -2.518 5.696 3.048 1.00 0.00 O ATOM 967 CB ARG A 60 -4.656 7.039 1.773 1.00 0.00 C ATOM 968 CG ARG A 60 -5.824 7.832 2.280 1.00 0.00 C ATOM 969 CD ARG A 60 -7.045 6.962 2.151 1.00 0.00 C ATOM 970 NE ARG A 60 -8.215 7.475 2.879 1.00 0.00 N ATOM 971 CZ ARG A 60 -9.332 7.962 2.301 1.00 0.00 C ATOM 972 NH1 ARG A 60 -9.337 8.259 1.005 1.00 0.00 N ATOM 973 NH2 ARG A 60 -10.411 8.214 3.029 1.00 0.00 N ATOM 0 H ARG A 60 -3.259 8.046 -0.115 1.00 0.00 H new ATOM 0 HA ARG A 60 -3.306 8.349 2.787 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -4.812 6.841 0.713 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -4.652 6.074 2.280 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -5.668 8.124 3.318 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -5.944 8.750 1.705 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -7.300 6.862 1.096 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -6.809 5.963 2.518 1.00 0.00 H new ATOM 0 HE ARG A 60 -8.179 7.462 3.898 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -8.495 8.119 0.446 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -10.183 8.627 0.569 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -10.400 8.040 4.034 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -11.252 8.582 2.584 1.00 0.00 H new ATOM 987 N ILE A 61 -1.270 6.568 1.451 1.00 0.00 N ATOM 988 CA ILE A 61 -0.296 5.545 1.555 1.00 0.00 C ATOM 989 C ILE A 61 0.929 6.154 2.227 1.00 0.00 C ATOM 990 O ILE A 61 1.204 7.345 2.038 1.00 0.00 O ATOM 991 CB ILE A 61 0.011 4.974 0.145 1.00 0.00 C ATOM 992 CG1 ILE A 61 -1.297 4.496 -0.501 1.00 0.00 C ATOM 993 CG2 ILE A 61 0.965 3.831 0.244 1.00 0.00 C ATOM 994 CD1 ILE A 61 -1.139 3.861 -1.857 1.00 0.00 C ATOM 0 H ILE A 61 -1.060 7.288 0.760 1.00 0.00 H new ATOM 0 HA ILE A 61 -0.645 4.706 2.157 1.00 0.00 H new ATOM 0 HB ILE A 61 0.463 5.756 -0.465 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -1.774 3.779 0.167 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -1.973 5.346 -0.591 1.00 0.00 H new ATOM 0 HG21 ILE A 61 1.171 3.441 -0.753 1.00 0.00 H new ATOM 0 HG22 ILE A 61 1.895 4.172 0.699 1.00 0.00 H new ATOM 0 HG23 ILE A 61 0.527 3.044 0.858 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -2.116 3.556 -2.232 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -0.694 4.579 -2.546 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -0.492 2.987 -1.776 1.00 0.00 H new ATOM 1006 N ILE A 62 1.653 5.381 3.020 1.00 0.00 N ATOM 1007 CA ILE A 62 2.714 5.965 3.821 1.00 0.00 C ATOM 1008 C ILE A 62 4.015 5.535 3.233 1.00 0.00 C ATOM 1009 O ILE A 62 4.479 4.423 3.477 1.00 0.00 O ATOM 1010 CB ILE A 62 2.658 5.520 5.344 1.00 0.00 C ATOM 1011 CG1 ILE A 62 1.375 5.988 6.091 1.00 0.00 C ATOM 1012 CG2 ILE A 62 3.887 6.015 6.103 1.00 0.00 C ATOM 1013 CD1 ILE A 62 0.061 5.355 5.661 1.00 0.00 C ATOM 0 H ILE A 62 1.530 4.374 3.125 1.00 0.00 H new ATOM 0 HA ILE A 62 2.595 7.048 3.806 1.00 0.00 H new ATOM 0 HB ILE A 62 2.639 4.430 5.323 1.00 0.00 H new ATOM 0 HG12 ILE A 62 1.512 5.796 7.155 1.00 0.00 H new ATOM 0 HG13 ILE A 62 1.287 7.068 5.971 1.00 0.00 H new ATOM 0 HG21 ILE A 62 3.824 5.697 7.144 1.00 0.00 H new ATOM 0 HG22 ILE A 62 4.787 5.599 5.650 1.00 0.00 H new ATOM 0 HG23 ILE A 62 3.929 7.103 6.058 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -0.753 5.766 6.258 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -0.118 5.568 4.607 1.00 0.00 H new ATOM 0 HD13 ILE A 62 0.111 4.276 5.810 1.00 0.00 H new ATOM 1025 N TRP A 63 4.629 6.423 2.519 1.00 0.00 N ATOM 1026 CA TRP A 63 5.792 6.083 1.766 1.00 0.00 C ATOM 1027 C TRP A 63 7.035 6.082 2.627 1.00 0.00 C ATOM 1028 O TRP A 63 7.321 7.074 3.317 1.00 0.00 O ATOM 1029 CB TRP A 63 5.921 6.978 0.535 1.00 0.00 C ATOM 1030 CG TRP A 63 4.763 6.780 -0.400 1.00 0.00 C ATOM 1031 CD1 TRP A 63 3.713 7.625 -0.604 1.00 0.00 C ATOM 1032 CD2 TRP A 63 4.517 5.628 -1.212 1.00 0.00 C ATOM 1033 NE1 TRP A 63 2.839 7.079 -1.510 1.00 0.00 N ATOM 1034 CE2 TRP A 63 3.311 5.849 -1.896 1.00 0.00 C ATOM 1035 CE3 TRP A 63 5.210 4.431 -1.433 1.00 0.00 C ATOM 1036 CZ2 TRP A 63 2.781 4.917 -2.782 1.00 0.00 C ATOM 1037 CZ3 TRP A 63 4.681 3.508 -2.308 1.00 0.00 C ATOM 1038 CH2 TRP A 63 3.480 3.753 -2.972 1.00 0.00 C ATOM 0 H TRP A 63 4.340 7.398 2.442 1.00 0.00 H new ATOM 0 HA TRP A 63 5.679 5.061 1.405 1.00 0.00 H new ATOM 0 HB2 TRP A 63 5.969 8.022 0.844 1.00 0.00 H new ATOM 0 HB3 TRP A 63 6.854 6.756 0.016 1.00 0.00 H new ATOM 0 HD1 TRP A 63 3.587 8.584 -0.123 1.00 0.00 H new ATOM 0 HE1 TRP A 63 1.979 7.516 -1.842 1.00 0.00 H new ATOM 0 HE3 TRP A 63 6.143 4.235 -0.926 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 1.853 5.103 -3.301 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 5.205 2.580 -2.482 1.00 0.00 H new ATOM 0 HH2 TRP A 63 3.091 3.009 -3.652 1.00 0.00 H new ATOM 1049 N PRO A 64 7.776 4.958 2.641 1.00 0.00 N ATOM 1050 CA PRO A 64 8.957 4.816 3.463 1.00 0.00 C ATOM 1051 C PRO A 64 10.083 5.740 3.050 1.00 0.00 C ATOM 1052 O PRO A 64 10.563 5.707 1.914 1.00 0.00 O ATOM 1053 CB PRO A 64 9.385 3.347 3.280 1.00 0.00 C ATOM 1054 CG PRO A 64 8.214 2.677 2.661 1.00 0.00 C ATOM 1055 CD PRO A 64 7.514 3.732 1.863 1.00 0.00 C ATOM 0 HA PRO A 64 8.736 5.080 4.497 1.00 0.00 H new ATOM 0 HB2 PRO A 64 10.266 3.270 2.643 1.00 0.00 H new ATOM 0 HB3 PRO A 64 9.642 2.889 4.235 1.00 0.00 H new ATOM 0 HG2 PRO A 64 8.528 1.850 2.025 1.00 0.00 H new ATOM 0 HG3 PRO A 64 7.554 2.261 3.422 1.00 0.00 H new ATOM 0 HD2 PRO A 64 7.911 3.803 0.850 1.00 0.00 H new ATOM 0 HD3 PRO A 64 6.447 3.530 1.774 1.00 0.00 H new