USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=12 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 23 LYS NZ :NH3+ -132:sc= 0.594 (180deg=-0.947!) USER MOD Set 1.2: A 25 TYR OH : rot 91:sc= 0.99 USER MOD Set 1.3: A 45 TYR OH : rot -144:sc= 1.25 USER MOD Single : A 8 THR OG1 : rot -27:sc= 0.574 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0304 USER MOD Single : A 11 LYS NZ :NH3+ 146:sc= 1.29 (180deg=1.11) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0113) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot -15:sc= 0.149 USER MOD Single : A 32 THR OG1 : rot -105:sc= 0.795 USER MOD Single : A 41 TYR OH : rot 120:sc= 0.0342 USER MOD Single : A 44 HIS : no HD1:sc= -0.12 X(o=-0.12,f=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 106 N THR A 8 6.361 -1.724 -7.461 1.00 0.00 N ATOM 107 CA THR A 8 6.146 -3.085 -7.078 1.00 0.00 C ATOM 108 C THR A 8 7.185 -3.645 -6.115 1.00 0.00 C ATOM 109 O THR A 8 8.362 -3.274 -6.145 1.00 0.00 O ATOM 110 CB THR A 8 6.012 -3.943 -8.322 1.00 0.00 C ATOM 111 OG1 THR A 8 6.924 -3.463 -9.333 1.00 0.00 O ATOM 112 CG2 THR A 8 4.609 -3.853 -8.832 1.00 0.00 C ATOM 0 HA THR A 8 5.217 -3.108 -6.509 1.00 0.00 H new ATOM 0 HB THR A 8 6.248 -4.980 -8.083 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.091 -2.507 -9.196 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.507 -4.468 -9.726 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.920 -4.209 -8.066 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.376 -2.816 -9.076 1.00 0.00 H new ATOM 120 N GLY A 9 6.718 -4.492 -5.216 1.00 0.00 N ATOM 121 CA GLY A 9 7.586 -5.111 -4.243 1.00 0.00 C ATOM 122 C GLY A 9 7.556 -4.367 -2.935 1.00 0.00 C ATOM 123 O GLY A 9 7.611 -4.970 -1.861 1.00 0.00 O ATOM 0 H GLY A 9 5.738 -4.765 -5.143 1.00 0.00 H new ATOM 0 HA2 GLY A 9 7.279 -6.145 -4.083 1.00 0.00 H new ATOM 0 HA3 GLY A 9 8.606 -5.137 -4.626 1.00 0.00 H new ATOM 127 N THR A 10 7.438 -3.065 -3.031 1.00 0.00 N ATOM 128 CA THR A 10 7.415 -2.196 -1.891 1.00 0.00 C ATOM 129 C THR A 10 6.209 -2.497 -1.004 1.00 0.00 C ATOM 130 O THR A 10 5.066 -2.602 -1.496 1.00 0.00 O ATOM 131 CB THR A 10 7.308 -0.736 -2.359 1.00 0.00 C ATOM 132 OG1 THR A 10 8.187 -0.535 -3.484 1.00 0.00 O ATOM 133 CG2 THR A 10 7.705 0.222 -1.238 1.00 0.00 C ATOM 0 H THR A 10 7.354 -2.576 -3.922 1.00 0.00 H new ATOM 0 HA THR A 10 8.333 -2.356 -1.326 1.00 0.00 H new ATOM 0 HB THR A 10 6.275 -0.535 -2.643 1.00 0.00 H new ATOM 0 HG1 THR A 10 8.122 0.394 -3.788 1.00 0.00 H new ATOM 0 HG21 THR A 10 7.622 1.250 -1.591 1.00 0.00 H new ATOM 0 HG22 THR A 10 7.043 0.077 -0.384 1.00 0.00 H new ATOM 0 HG23 THR A 10 8.734 0.024 -0.937 1.00 0.00 H new ATOM 141 N LYS A 11 6.455 -2.690 0.260 1.00 0.00 N ATOM 142 CA LYS A 11 5.386 -2.812 1.189 1.00 0.00 C ATOM 143 C LYS A 11 5.160 -1.460 1.813 1.00 0.00 C ATOM 144 O LYS A 11 6.106 -0.790 2.250 1.00 0.00 O ATOM 145 CB LYS A 11 5.617 -3.877 2.268 1.00 0.00 C ATOM 146 CG LYS A 11 6.846 -3.656 3.137 1.00 0.00 C ATOM 147 CD LYS A 11 6.774 -4.439 4.439 1.00 0.00 C ATOM 148 CE LYS A 11 5.640 -3.927 5.321 1.00 0.00 C ATOM 149 NZ LYS A 11 5.622 -4.567 6.642 1.00 0.00 N ATOM 0 H LYS A 11 7.389 -2.765 0.664 1.00 0.00 H new ATOM 0 HA LYS A 11 4.504 -3.151 0.645 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.738 -3.917 2.911 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.703 -4.850 1.784 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.738 -3.952 2.585 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.947 -2.593 3.358 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.623 -5.497 4.224 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.721 -4.354 4.972 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.739 -2.849 5.445 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.687 -4.105 4.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.297 -3.883 7.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.976 -5.382 6.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.580 -4.890 6.884 1.00 0.00 H new ATOM 163 N VAL A 12 3.959 -1.043 1.808 1.00 0.00 N ATOM 164 CA VAL A 12 3.601 0.239 2.331 1.00 0.00 C ATOM 165 C VAL A 12 2.576 0.079 3.419 1.00 0.00 C ATOM 166 O VAL A 12 2.083 -1.024 3.660 1.00 0.00 O ATOM 167 CB VAL A 12 3.015 1.143 1.231 1.00 0.00 C ATOM 168 CG1 VAL A 12 4.034 1.376 0.135 1.00 0.00 C ATOM 169 CG2 VAL A 12 1.730 0.539 0.655 1.00 0.00 C ATOM 0 H VAL A 12 3.174 -1.579 1.438 1.00 0.00 H new ATOM 0 HA VAL A 12 4.505 0.702 2.728 1.00 0.00 H new ATOM 0 HB VAL A 12 2.765 2.105 1.679 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.602 2.017 -0.633 1.00 0.00 H new ATOM 0 HG12 VAL A 12 4.917 1.858 0.555 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.318 0.421 -0.307 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.335 1.196 -0.120 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.948 -0.439 0.226 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.991 0.430 1.449 1.00 0.00 H new ATOM 179 N LYS A 13 2.256 1.151 4.060 1.00 0.00 N ATOM 180 CA LYS A 13 1.229 1.143 5.039 1.00 0.00 C ATOM 181 C LYS A 13 0.179 2.106 4.571 1.00 0.00 C ATOM 182 O LYS A 13 0.504 3.136 4.012 1.00 0.00 O ATOM 183 CB LYS A 13 1.790 1.491 6.417 1.00 0.00 C ATOM 184 CG LYS A 13 0.815 1.290 7.571 1.00 0.00 C ATOM 185 CD LYS A 13 1.540 1.221 8.912 1.00 0.00 C ATOM 186 CE LYS A 13 2.369 2.457 9.176 1.00 0.00 C ATOM 187 NZ LYS A 13 3.126 2.358 10.434 1.00 0.00 N ATOM 0 H LYS A 13 2.701 2.058 3.918 1.00 0.00 H new ATOM 0 HA LYS A 13 0.787 0.153 5.152 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.676 0.882 6.598 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.114 2.532 6.410 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.096 2.109 7.587 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.249 0.371 7.415 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.810 1.097 9.712 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.185 0.342 8.930 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.061 2.612 8.348 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.716 3.329 9.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.680 3.227 10.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.465 2.236 11.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.768 1.541 10.389 1.00 0.00 H new ATOM 201 N VAL A 14 -1.043 1.749 4.725 1.00 0.00 N ATOM 202 CA VAL A 14 -2.139 2.530 4.221 1.00 0.00 C ATOM 203 C VAL A 14 -3.042 2.979 5.356 1.00 0.00 C ATOM 204 O VAL A 14 -3.376 2.191 6.251 1.00 0.00 O ATOM 205 CB VAL A 14 -2.984 1.713 3.193 1.00 0.00 C ATOM 206 CG1 VAL A 14 -4.142 2.540 2.652 1.00 0.00 C ATOM 207 CG2 VAL A 14 -2.114 1.194 2.045 1.00 0.00 C ATOM 0 H VAL A 14 -1.326 0.897 5.209 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.717 3.403 3.723 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.396 0.853 3.721 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -4.712 1.945 1.939 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.791 2.840 3.475 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -3.753 3.428 2.154 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.732 0.629 1.347 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.656 2.036 1.526 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.333 0.546 2.444 1.00 0.00 H new ATOM 217 N LYS A 15 -3.418 4.232 5.323 1.00 0.00 N ATOM 218 CA LYS A 15 -4.349 4.783 6.264 1.00 0.00 C ATOM 219 C LYS A 15 -5.621 5.044 5.518 1.00 0.00 C ATOM 220 O LYS A 15 -5.710 6.003 4.781 1.00 0.00 O ATOM 221 CB LYS A 15 -3.839 6.118 6.833 1.00 0.00 C ATOM 222 CG LYS A 15 -4.736 6.733 7.925 1.00 0.00 C ATOM 223 CD LYS A 15 -4.159 8.051 8.440 1.00 0.00 C ATOM 224 CE LYS A 15 -5.015 8.684 9.551 1.00 0.00 C ATOM 225 NZ LYS A 15 -6.382 9.052 9.099 1.00 0.00 N ATOM 0 H LYS A 15 -3.080 4.903 4.633 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.488 4.088 7.092 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.841 5.965 7.244 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.741 6.833 6.016 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.735 6.903 7.525 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.839 6.031 8.752 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.151 7.878 8.818 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.072 8.753 7.611 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.091 7.986 10.385 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.511 9.575 9.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.885 9.534 9.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.317 9.688 8.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.902 8.192 8.831 1.00 0.00 H new ATOM 239 N TYR A 16 -6.589 4.225 5.702 1.00 0.00 N ATOM 240 CA TYR A 16 -7.832 4.399 5.039 1.00 0.00 C ATOM 241 C TYR A 16 -8.759 4.877 6.114 1.00 0.00 C ATOM 242 O TYR A 16 -9.023 4.141 7.065 1.00 0.00 O ATOM 243 CB TYR A 16 -8.285 3.048 4.482 1.00 0.00 C ATOM 244 CG TYR A 16 -9.195 3.127 3.275 1.00 0.00 C ATOM 245 CD1 TYR A 16 -10.504 3.547 3.388 1.00 0.00 C ATOM 246 CD2 TYR A 16 -8.731 2.746 2.019 1.00 0.00 C ATOM 247 CE1 TYR A 16 -11.338 3.587 2.286 1.00 0.00 C ATOM 248 CE2 TYR A 16 -9.554 2.787 0.905 1.00 0.00 C ATOM 249 CZ TYR A 16 -10.858 3.208 1.049 1.00 0.00 C ATOM 250 OH TYR A 16 -11.690 3.249 -0.048 1.00 0.00 O ATOM 0 H TYR A 16 -6.544 3.413 6.317 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.792 5.098 4.203 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -7.402 2.467 4.215 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -8.800 2.501 5.271 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -10.884 3.849 4.353 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.710 2.412 1.911 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -12.362 3.914 2.393 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -9.178 2.493 -0.064 1.00 0.00 H new ATOM 0 HH TYR A 16 -11.199 2.952 -0.842 1.00 0.00 H new ATOM 351 N LYS A 23 -8.961 2.204 9.384 1.00 0.00 N ATOM 352 CA LYS A 23 -8.048 1.184 9.774 1.00 0.00 C ATOM 353 C LYS A 23 -6.771 1.355 8.993 1.00 0.00 C ATOM 354 O LYS A 23 -6.798 1.732 7.813 1.00 0.00 O ATOM 355 CB LYS A 23 -8.638 -0.272 9.673 1.00 0.00 C ATOM 356 CG LYS A 23 -9.171 -0.776 8.309 1.00 0.00 C ATOM 357 CD LYS A 23 -10.399 -0.009 7.836 1.00 0.00 C ATOM 358 CE LYS A 23 -11.244 -0.806 6.849 1.00 0.00 C ATOM 359 NZ LYS A 23 -10.525 -1.230 5.630 1.00 0.00 N ATOM 0 HA LYS A 23 -7.839 1.302 10.837 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.862 -0.964 9.998 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.454 -0.347 10.392 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.383 -0.688 7.561 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.418 -1.835 8.389 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -11.010 0.259 8.698 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.083 0.923 7.368 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.631 -1.691 7.354 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -12.104 -0.204 6.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.098 -1.002 4.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.614 -0.731 5.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.356 -2.256 5.666 1.00 0.00 H new ATOM 373 N ILE A 24 -5.678 1.184 9.670 1.00 0.00 N ATOM 374 CA ILE A 24 -4.375 1.314 9.100 1.00 0.00 C ATOM 375 C ILE A 24 -3.785 -0.075 8.992 1.00 0.00 C ATOM 376 O ILE A 24 -3.804 -0.848 9.959 1.00 0.00 O ATOM 377 CB ILE A 24 -3.489 2.196 10.011 1.00 0.00 C ATOM 378 CG1 ILE A 24 -4.176 3.545 10.248 1.00 0.00 C ATOM 379 CG2 ILE A 24 -2.110 2.407 9.391 1.00 0.00 C ATOM 380 CD1 ILE A 24 -3.540 4.368 11.333 1.00 0.00 C ATOM 0 H ILE A 24 -5.669 0.944 10.661 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.429 1.784 8.118 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.355 1.687 10.965 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -4.166 4.115 9.319 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -5.221 3.370 10.503 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.506 3.030 10.051 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.621 1.442 9.255 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.217 2.899 8.424 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.082 5.308 11.442 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.574 3.819 12.274 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.502 4.576 11.071 1.00 0.00 H new ATOM 392 N TYR A 25 -3.303 -0.388 7.838 1.00 0.00 N ATOM 393 CA TYR A 25 -2.788 -1.702 7.517 1.00 0.00 C ATOM 394 C TYR A 25 -1.634 -1.613 6.559 1.00 0.00 C ATOM 395 O TYR A 25 -1.435 -0.590 5.928 1.00 0.00 O ATOM 396 CB TYR A 25 -3.897 -2.639 6.959 1.00 0.00 C ATOM 397 CG TYR A 25 -5.042 -1.985 6.176 1.00 0.00 C ATOM 398 CD1 TYR A 25 -4.870 -0.845 5.381 1.00 0.00 C ATOM 399 CD2 TYR A 25 -6.307 -2.528 6.254 1.00 0.00 C ATOM 400 CE1 TYR A 25 -5.935 -0.286 4.698 1.00 0.00 C ATOM 401 CE2 TYR A 25 -7.357 -1.982 5.580 1.00 0.00 C ATOM 402 CZ TYR A 25 -7.178 -0.866 4.806 1.00 0.00 C ATOM 403 OH TYR A 25 -8.257 -0.336 4.135 1.00 0.00 O ATOM 0 H TYR A 25 -3.249 0.271 7.062 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.427 -2.140 8.447 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.422 -3.375 6.310 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.330 -3.185 7.797 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -3.891 -0.396 5.300 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.469 -3.405 6.863 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.793 0.594 4.088 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.336 -2.431 5.656 1.00 0.00 H new ATOM 0 HH TYR A 25 -8.338 -0.763 3.257 1.00 0.00 H new ATOM 413 N GLU A 26 -0.891 -2.678 6.448 1.00 0.00 N ATOM 414 CA GLU A 26 0.267 -2.731 5.586 1.00 0.00 C ATOM 415 C GLU A 26 -0.024 -3.610 4.387 1.00 0.00 C ATOM 416 O GLU A 26 -0.612 -4.694 4.523 1.00 0.00 O ATOM 417 CB GLU A 26 1.470 -3.248 6.363 1.00 0.00 C ATOM 418 CG GLU A 26 1.859 -2.351 7.522 1.00 0.00 C ATOM 419 CD GLU A 26 2.938 -2.940 8.375 1.00 0.00 C ATOM 420 OE1 GLU A 26 4.122 -2.851 8.000 1.00 0.00 O ATOM 421 OE2 GLU A 26 2.622 -3.498 9.452 1.00 0.00 O ATOM 0 H GLU A 26 -1.070 -3.544 6.956 1.00 0.00 H new ATOM 0 HA GLU A 26 0.498 -1.728 5.228 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.249 -4.246 6.742 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.318 -3.345 5.686 1.00 0.00 H new ATOM 0 HG2 GLU A 26 2.193 -1.389 7.134 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.980 -2.159 8.137 1.00 0.00 H new ATOM 428 N ALA A 27 0.379 -3.152 3.231 1.00 0.00 N ATOM 429 CA ALA A 27 0.093 -3.827 1.993 1.00 0.00 C ATOM 430 C ALA A 27 1.277 -3.799 1.069 1.00 0.00 C ATOM 431 O ALA A 27 2.146 -2.967 1.206 1.00 0.00 O ATOM 432 CB ALA A 27 -1.080 -3.165 1.314 1.00 0.00 C ATOM 0 H ALA A 27 0.919 -2.294 3.122 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.142 -4.866 2.223 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.295 -3.678 0.377 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.953 -3.217 1.964 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -0.841 -2.121 1.110 1.00 0.00 H new ATOM 438 N SER A 28 1.305 -4.702 0.146 1.00 0.00 N ATOM 439 CA SER A 28 2.341 -4.738 -0.844 1.00 0.00 C ATOM 440 C SER A 28 1.771 -4.195 -2.168 1.00 0.00 C ATOM 441 O SER A 28 0.607 -4.478 -2.508 1.00 0.00 O ATOM 442 CB SER A 28 2.792 -6.175 -1.028 1.00 0.00 C ATOM 443 OG SER A 28 2.907 -6.849 0.235 1.00 0.00 O ATOM 0 H SER A 28 0.609 -5.441 0.053 1.00 0.00 H new ATOM 0 HA SER A 28 3.191 -4.130 -0.534 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.080 -6.704 -1.662 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.753 -6.194 -1.542 1.00 0.00 H new ATOM 0 HG SER A 28 3.197 -7.773 0.087 1.00 0.00 H new ATOM 449 N ILE A 29 2.555 -3.396 -2.878 1.00 0.00 N ATOM 450 CA ILE A 29 2.112 -2.803 -4.139 1.00 0.00 C ATOM 451 C ILE A 29 2.188 -3.838 -5.269 1.00 0.00 C ATOM 452 O ILE A 29 3.250 -4.442 -5.497 1.00 0.00 O ATOM 453 CB ILE A 29 2.988 -1.579 -4.543 1.00 0.00 C ATOM 454 CG1 ILE A 29 3.122 -0.563 -3.389 1.00 0.00 C ATOM 455 CG2 ILE A 29 2.418 -0.893 -5.787 1.00 0.00 C ATOM 456 CD1 ILE A 29 1.814 0.007 -2.892 1.00 0.00 C ATOM 0 H ILE A 29 3.504 -3.141 -2.604 1.00 0.00 H new ATOM 0 HA ILE A 29 1.084 -2.472 -3.989 1.00 0.00 H new ATOM 0 HB ILE A 29 3.985 -1.957 -4.771 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.632 -1.046 -2.555 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.758 0.258 -3.719 1.00 0.00 H new ATOM 0 HG21 ILE A 29 3.044 -0.041 -6.052 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.398 -1.601 -6.616 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.405 -0.548 -5.580 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.008 0.710 -2.082 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.309 0.524 -3.708 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.180 -0.801 -2.527 1.00 0.00 H new ATOM 468 N LYS A 30 1.072 -4.051 -5.959 1.00 0.00 N ATOM 469 CA LYS A 30 1.048 -4.978 -7.081 1.00 0.00 C ATOM 470 C LYS A 30 1.071 -4.188 -8.384 1.00 0.00 C ATOM 471 O LYS A 30 1.691 -4.596 -9.353 1.00 0.00 O ATOM 472 CB LYS A 30 -0.219 -5.844 -7.046 1.00 0.00 C ATOM 473 CG LYS A 30 -0.030 -7.308 -7.492 1.00 0.00 C ATOM 474 CD LYS A 30 0.509 -7.511 -8.917 1.00 0.00 C ATOM 475 CE LYS A 30 -0.481 -7.096 -10.000 1.00 0.00 C ATOM 476 NZ LYS A 30 0.048 -7.370 -11.356 1.00 0.00 N ATOM 0 H LYS A 30 0.180 -3.598 -5.762 1.00 0.00 H new ATOM 0 HA LYS A 30 1.921 -5.628 -7.014 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.614 -5.839 -6.030 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.973 -5.382 -7.684 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.651 -7.795 -6.794 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.989 -7.819 -7.411 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.428 -6.938 -9.036 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.768 -8.561 -9.054 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.420 -7.632 -9.860 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.703 -6.033 -9.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.651 -7.075 -12.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.931 -6.839 -11.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.236 -8.388 -11.456 1.00 0.00 H new ATOM 490 N SER A 31 0.355 -3.082 -8.418 1.00 0.00 N ATOM 491 CA SER A 31 0.272 -2.230 -9.602 1.00 0.00 C ATOM 492 C SER A 31 -0.210 -0.851 -9.193 1.00 0.00 C ATOM 493 O SER A 31 -0.650 -0.662 -8.052 1.00 0.00 O ATOM 494 CB SER A 31 -0.707 -2.829 -10.636 1.00 0.00 C ATOM 495 OG SER A 31 -0.298 -4.122 -11.051 1.00 0.00 O ATOM 0 H SER A 31 -0.190 -2.742 -7.626 1.00 0.00 H new ATOM 0 HA SER A 31 1.261 -2.162 -10.056 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.706 -2.884 -10.204 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.770 -2.171 -11.502 1.00 0.00 H new ATOM 0 HG SER A 31 0.636 -4.269 -10.792 1.00 0.00 H new ATOM 501 N THR A 32 -0.107 0.105 -10.089 1.00 0.00 N ATOM 502 CA THR A 32 -0.600 1.442 -9.856 1.00 0.00 C ATOM 503 C THR A 32 -1.159 1.949 -11.163 1.00 0.00 C ATOM 504 O THR A 32 -0.725 1.501 -12.222 1.00 0.00 O ATOM 505 CB THR A 32 0.535 2.393 -9.452 1.00 0.00 C ATOM 506 OG1 THR A 32 1.438 1.732 -8.571 1.00 0.00 O ATOM 507 CG2 THR A 32 -0.024 3.570 -8.727 1.00 0.00 C ATOM 0 H THR A 32 0.324 -0.025 -11.004 1.00 0.00 H new ATOM 0 HA THR A 32 -1.342 1.411 -9.058 1.00 0.00 H new ATOM 0 HB THR A 32 1.052 2.710 -10.358 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.295 2.051 -7.656 1.00 0.00 H new ATOM 0 HG21 THR A 32 0.787 4.241 -8.443 1.00 0.00 H new ATOM 0 HG22 THR A 32 -0.722 4.099 -9.376 1.00 0.00 H new ATOM 0 HG23 THR A 32 -0.545 3.232 -7.832 1.00 0.00 H new ATOM 515 N GLU A 33 -2.120 2.812 -11.103 1.00 0.00 N ATOM 516 CA GLU A 33 -2.607 3.450 -12.272 1.00 0.00 C ATOM 517 C GLU A 33 -3.194 4.771 -11.913 1.00 0.00 C ATOM 518 O GLU A 33 -3.432 5.056 -10.751 1.00 0.00 O ATOM 519 CB GLU A 33 -3.612 2.614 -13.035 1.00 0.00 C ATOM 520 CG GLU A 33 -5.000 2.489 -12.431 1.00 0.00 C ATOM 521 CD GLU A 33 -5.951 1.805 -13.385 1.00 0.00 C ATOM 522 OE1 GLU A 33 -6.504 2.483 -14.277 1.00 0.00 O ATOM 523 OE2 GLU A 33 -6.132 0.576 -13.298 1.00 0.00 O ATOM 0 H GLU A 33 -2.587 3.092 -10.240 1.00 0.00 H new ATOM 0 HA GLU A 33 -1.757 3.587 -12.940 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.714 3.035 -14.035 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.201 1.611 -13.151 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.945 1.924 -11.501 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -5.381 3.479 -12.181 1.00 0.00 H new ATOM 530 N ILE A 34 -3.399 5.575 -12.887 1.00 0.00 N ATOM 531 CA ILE A 34 -3.973 6.853 -12.683 1.00 0.00 C ATOM 532 C ILE A 34 -5.357 6.796 -13.251 1.00 0.00 C ATOM 533 O ILE A 34 -5.541 6.644 -14.465 1.00 0.00 O ATOM 534 CB ILE A 34 -3.173 8.010 -13.362 1.00 0.00 C ATOM 535 CG1 ILE A 34 -1.737 8.158 -12.807 1.00 0.00 C ATOM 536 CG2 ILE A 34 -3.912 9.332 -13.194 1.00 0.00 C ATOM 537 CD1 ILE A 34 -0.807 6.988 -13.046 1.00 0.00 C ATOM 0 H ILE A 34 -3.171 5.364 -13.859 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.965 7.076 -11.616 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.093 7.750 -14.418 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.289 9.048 -13.248 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.801 8.332 -11.733 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.344 10.130 -13.672 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.896 9.260 -13.657 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.026 9.553 -12.133 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.170 7.205 -12.613 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.220 6.094 -12.579 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.700 6.821 -14.118 1.00 0.00 H new ATOM 549 N ASP A 35 -6.303 6.880 -12.406 1.00 0.00 N ATOM 550 CA ASP A 35 -7.682 6.773 -12.797 1.00 0.00 C ATOM 551 C ASP A 35 -8.462 7.843 -12.106 1.00 0.00 C ATOM 552 O ASP A 35 -8.235 8.115 -10.926 1.00 0.00 O ATOM 553 CB ASP A 35 -8.250 5.385 -12.473 1.00 0.00 C ATOM 554 CG ASP A 35 -9.673 5.217 -12.956 1.00 0.00 C ATOM 555 OD1 ASP A 35 -9.896 5.177 -14.182 1.00 0.00 O ATOM 556 OD2 ASP A 35 -10.598 5.125 -12.128 1.00 0.00 O ATOM 0 H ASP A 35 -6.160 7.027 -11.407 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.758 6.903 -13.877 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -7.621 4.622 -12.932 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -8.213 5.223 -11.396 1.00 0.00 H new ATOM 561 N ASP A 36 -9.301 8.508 -12.870 1.00 0.00 N ATOM 562 CA ASP A 36 -10.131 9.626 -12.410 1.00 0.00 C ATOM 563 C ASP A 36 -9.236 10.821 -12.052 1.00 0.00 C ATOM 564 O ASP A 36 -9.600 11.711 -11.282 1.00 0.00 O ATOM 565 CB ASP A 36 -11.061 9.211 -11.241 1.00 0.00 C ATOM 566 CG ASP A 36 -12.129 10.247 -10.939 1.00 0.00 C ATOM 567 OD1 ASP A 36 -12.801 10.714 -11.891 1.00 0.00 O ATOM 568 OD2 ASP A 36 -12.320 10.613 -9.758 1.00 0.00 O ATOM 0 H ASP A 36 -9.436 8.288 -13.857 1.00 0.00 H new ATOM 0 HA ASP A 36 -10.793 9.929 -13.221 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -11.540 8.263 -11.484 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -10.460 9.045 -10.347 1.00 0.00 H new ATOM 573 N GLY A 37 -8.061 10.841 -12.654 1.00 0.00 N ATOM 574 CA GLY A 37 -7.135 11.935 -12.469 1.00 0.00 C ATOM 575 C GLY A 37 -6.191 11.759 -11.295 1.00 0.00 C ATOM 576 O GLY A 37 -5.249 12.537 -11.139 1.00 0.00 O ATOM 0 H GLY A 37 -7.727 10.106 -13.278 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.547 12.056 -13.379 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.701 12.856 -12.331 1.00 0.00 H new ATOM 580 N GLU A 38 -6.423 10.763 -10.481 1.00 0.00 N ATOM 581 CA GLU A 38 -5.596 10.534 -9.320 1.00 0.00 C ATOM 582 C GLU A 38 -4.883 9.196 -9.408 1.00 0.00 C ATOM 583 O GLU A 38 -5.251 8.348 -10.229 1.00 0.00 O ATOM 584 CB GLU A 38 -6.420 10.682 -8.042 1.00 0.00 C ATOM 585 CG GLU A 38 -7.704 9.873 -8.018 1.00 0.00 C ATOM 586 CD GLU A 38 -8.549 10.189 -6.814 1.00 0.00 C ATOM 587 OE1 GLU A 38 -9.061 11.326 -6.722 1.00 0.00 O ATOM 588 OE2 GLU A 38 -8.712 9.328 -5.943 1.00 0.00 O ATOM 0 H GLU A 38 -7.182 10.092 -10.600 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.815 11.294 -9.289 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.804 10.386 -7.193 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -6.667 11.735 -7.905 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.275 10.074 -8.924 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.463 8.810 -8.022 1.00 0.00 H new ATOM 595 N VAL A 39 -3.876 8.993 -8.581 1.00 0.00 N ATOM 596 CA VAL A 39 -3.089 7.782 -8.682 1.00 0.00 C ATOM 597 C VAL A 39 -3.578 6.779 -7.672 1.00 0.00 C ATOM 598 O VAL A 39 -3.539 7.018 -6.455 1.00 0.00 O ATOM 599 CB VAL A 39 -1.565 8.011 -8.472 1.00 0.00 C ATOM 600 CG1 VAL A 39 -0.764 6.819 -8.993 1.00 0.00 C ATOM 601 CG2 VAL A 39 -1.090 9.309 -9.104 1.00 0.00 C ATOM 0 H VAL A 39 -3.588 9.638 -7.845 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.218 7.413 -9.700 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.393 8.099 -7.399 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.300 6.999 -8.837 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.062 5.918 -8.457 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -0.957 6.688 -10.058 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.020 9.427 -8.932 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.285 9.284 -10.176 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.624 10.148 -8.657 1.00 0.00 H new ATOM 611 N LEU A 40 -4.051 5.687 -8.184 1.00 0.00 N ATOM 612 CA LEU A 40 -4.598 4.626 -7.410 1.00 0.00 C ATOM 613 C LEU A 40 -3.693 3.426 -7.511 1.00 0.00 C ATOM 614 O LEU A 40 -3.237 3.058 -8.594 1.00 0.00 O ATOM 615 CB LEU A 40 -5.987 4.264 -7.922 1.00 0.00 C ATOM 616 CG LEU A 40 -7.003 5.404 -7.961 1.00 0.00 C ATOM 617 CD1 LEU A 40 -8.317 4.908 -8.513 1.00 0.00 C ATOM 618 CD2 LEU A 40 -7.194 6.005 -6.576 1.00 0.00 C ATOM 0 H LEU A 40 -4.066 5.507 -9.188 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.679 4.943 -6.370 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.887 3.858 -8.929 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.388 3.468 -7.295 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.622 6.187 -8.617 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -9.035 5.728 -8.537 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -8.167 4.528 -9.523 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -8.700 4.109 -7.878 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -7.922 6.815 -6.628 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.555 5.236 -5.892 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.243 6.395 -6.214 1.00 0.00 H new ATOM 630 N TYR A 41 -3.440 2.841 -6.411 1.00 0.00 N ATOM 631 CA TYR A 41 -2.581 1.702 -6.293 1.00 0.00 C ATOM 632 C TYR A 41 -3.412 0.491 -6.004 1.00 0.00 C ATOM 633 O TYR A 41 -4.424 0.586 -5.319 1.00 0.00 O ATOM 634 CB TYR A 41 -1.590 1.898 -5.130 1.00 0.00 C ATOM 635 CG TYR A 41 -0.558 2.987 -5.321 1.00 0.00 C ATOM 636 CD1 TYR A 41 -0.905 4.335 -5.300 1.00 0.00 C ATOM 637 CD2 TYR A 41 0.779 2.664 -5.506 1.00 0.00 C ATOM 638 CE1 TYR A 41 0.043 5.310 -5.460 1.00 0.00 C ATOM 639 CE2 TYR A 41 1.731 3.645 -5.669 1.00 0.00 C ATOM 640 CZ TYR A 41 1.354 4.968 -5.646 1.00 0.00 C ATOM 641 OH TYR A 41 2.296 5.955 -5.802 1.00 0.00 O ATOM 0 H TYR A 41 -3.835 3.144 -5.521 1.00 0.00 H new ATOM 0 HA TYR A 41 -2.030 1.579 -7.225 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -2.159 2.117 -4.226 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -1.069 0.956 -4.959 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -1.938 4.616 -5.155 1.00 0.00 H new ATOM 0 HD2 TYR A 41 1.077 1.626 -5.522 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -0.245 6.351 -5.439 1.00 0.00 H new ATOM 0 HE2 TYR A 41 2.767 3.378 -5.814 1.00 0.00 H new ATOM 0 HH TYR A 41 2.966 5.883 -5.090 1.00 0.00 H new ATOM 651 N LEU A 42 -2.991 -0.628 -6.505 1.00 0.00 N ATOM 652 CA LEU A 42 -3.646 -1.870 -6.229 1.00 0.00 C ATOM 653 C LEU A 42 -2.746 -2.624 -5.312 1.00 0.00 C ATOM 654 O LEU A 42 -1.646 -3.076 -5.710 1.00 0.00 O ATOM 655 CB LEU A 42 -3.913 -2.670 -7.504 1.00 0.00 C ATOM 656 CG LEU A 42 -4.565 -4.047 -7.304 1.00 0.00 C ATOM 657 CD1 LEU A 42 -5.902 -3.927 -6.574 1.00 0.00 C ATOM 658 CD2 LEU A 42 -4.742 -4.746 -8.640 1.00 0.00 C ATOM 0 H LEU A 42 -2.181 -0.707 -7.119 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.622 -1.692 -5.777 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.554 -2.076 -8.156 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.967 -2.809 -8.028 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.902 -4.648 -6.682 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.338 -4.918 -6.448 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.743 -3.473 -5.596 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -6.580 -3.304 -7.157 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -5.205 -5.720 -8.482 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -5.379 -4.141 -9.285 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -3.769 -4.879 -9.113 1.00 0.00 H new ATOM 670 N VAL A 43 -3.161 -2.703 -4.092 1.00 0.00 N ATOM 671 CA VAL A 43 -2.360 -3.248 -3.058 1.00 0.00 C ATOM 672 C VAL A 43 -3.065 -4.434 -2.419 1.00 0.00 C ATOM 673 O VAL A 43 -4.305 -4.502 -2.385 1.00 0.00 O ATOM 674 CB VAL A 43 -2.061 -2.149 -1.971 1.00 0.00 C ATOM 675 CG1 VAL A 43 -1.473 -0.913 -2.618 1.00 0.00 C ATOM 676 CG2 VAL A 43 -3.309 -1.776 -1.169 1.00 0.00 C ATOM 0 H VAL A 43 -4.080 -2.385 -3.785 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.417 -3.588 -3.486 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.337 -2.574 -1.275 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.272 -0.163 -1.853 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -0.543 -1.174 -3.123 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -2.180 -0.511 -3.344 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -3.054 -1.015 -0.432 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.072 -1.387 -1.843 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.692 -2.660 -0.660 1.00 0.00 H new ATOM 686 N HIS A 44 -2.299 -5.371 -1.967 1.00 0.00 N ATOM 687 CA HIS A 44 -2.828 -6.481 -1.222 1.00 0.00 C ATOM 688 C HIS A 44 -2.198 -6.425 0.120 1.00 0.00 C ATOM 689 O HIS A 44 -0.977 -6.327 0.229 1.00 0.00 O ATOM 690 CB HIS A 44 -2.552 -7.846 -1.906 1.00 0.00 C ATOM 691 CG HIS A 44 -2.982 -9.087 -1.100 1.00 0.00 C ATOM 692 ND1 HIS A 44 -2.465 -10.331 -1.322 1.00 0.00 N ATOM 693 CD2 HIS A 44 -3.867 -9.246 -0.078 1.00 0.00 C ATOM 694 CE1 HIS A 44 -2.989 -11.188 -0.482 1.00 0.00 C ATOM 695 NE2 HIS A 44 -3.845 -10.560 0.281 1.00 0.00 N ATOM 0 H HIS A 44 -1.288 -5.395 -2.100 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.913 -6.403 -1.161 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.065 -7.862 -2.867 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -1.485 -7.920 -2.113 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -4.475 -8.472 0.367 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -2.753 -12.241 -0.428 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -4.404 -10.984 1.022 1.00 0.00 H new ATOM 704 N TYR A 45 -3.024 -6.422 1.132 1.00 0.00 N ATOM 705 CA TYR A 45 -2.569 -6.384 2.491 1.00 0.00 C ATOM 706 C TYR A 45 -1.821 -7.669 2.777 1.00 0.00 C ATOM 707 O TYR A 45 -2.426 -8.730 2.959 1.00 0.00 O ATOM 708 CB TYR A 45 -3.776 -6.145 3.412 1.00 0.00 C ATOM 709 CG TYR A 45 -4.543 -4.920 2.939 1.00 0.00 C ATOM 710 CD1 TYR A 45 -3.987 -3.665 3.059 1.00 0.00 C ATOM 711 CD2 TYR A 45 -5.769 -5.034 2.284 1.00 0.00 C ATOM 712 CE1 TYR A 45 -4.620 -2.551 2.562 1.00 0.00 C ATOM 713 CE2 TYR A 45 -6.406 -3.917 1.766 1.00 0.00 C ATOM 714 CZ TYR A 45 -5.821 -2.674 1.912 1.00 0.00 C ATOM 715 OH TYR A 45 -6.423 -1.556 1.394 1.00 0.00 O ATOM 0 H TYR A 45 -4.039 -6.446 1.033 1.00 0.00 H new ATOM 0 HA TYR A 45 -1.875 -5.563 2.673 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -4.428 -7.019 3.408 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.440 -6.002 4.439 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -3.034 -3.554 3.554 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -6.228 -6.006 2.179 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -4.170 -1.577 2.684 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -7.351 -4.018 1.253 1.00 0.00 H new ATOM 0 HH TYR A 45 -7.395 -1.633 1.491 1.00 0.00 H new ATOM 864 N GLU A 54 -7.503 -4.258 -3.033 1.00 0.00 N ATOM 865 CA GLU A 54 -8.084 -2.969 -2.797 1.00 0.00 C ATOM 866 C GLU A 54 -7.227 -1.857 -3.359 1.00 0.00 C ATOM 867 O GLU A 54 -5.994 -1.956 -3.418 1.00 0.00 O ATOM 868 CB GLU A 54 -8.389 -2.821 -1.292 1.00 0.00 C ATOM 869 CG GLU A 54 -9.246 -1.632 -0.901 1.00 0.00 C ATOM 870 CD GLU A 54 -9.698 -1.719 0.538 1.00 0.00 C ATOM 871 OE1 GLU A 54 -10.722 -2.403 0.814 1.00 0.00 O ATOM 872 OE2 GLU A 54 -9.036 -1.145 1.436 1.00 0.00 O ATOM 0 HA GLU A 54 -9.029 -2.886 -3.333 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -8.886 -3.729 -0.951 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -7.443 -2.754 -0.755 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -8.681 -0.712 -1.050 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -10.117 -1.581 -1.554 1.00 0.00 H new ATOM 879 N TRP A 55 -7.902 -0.838 -3.811 1.00 0.00 N ATOM 880 CA TRP A 55 -7.298 0.299 -4.432 1.00 0.00 C ATOM 881 C TRP A 55 -7.226 1.433 -3.470 1.00 0.00 C ATOM 882 O TRP A 55 -8.244 1.852 -2.900 1.00 0.00 O ATOM 883 CB TRP A 55 -8.105 0.720 -5.639 1.00 0.00 C ATOM 884 CG TRP A 55 -8.121 -0.314 -6.715 1.00 0.00 C ATOM 885 CD1 TRP A 55 -8.933 -1.406 -6.788 1.00 0.00 C ATOM 886 CD2 TRP A 55 -7.270 -0.366 -7.861 1.00 0.00 C ATOM 887 NE1 TRP A 55 -8.644 -2.123 -7.914 1.00 0.00 N ATOM 888 CE2 TRP A 55 -7.627 -1.507 -8.593 1.00 0.00 C ATOM 889 CE3 TRP A 55 -6.241 0.451 -8.343 1.00 0.00 C ATOM 890 CZ2 TRP A 55 -6.993 -1.859 -9.783 1.00 0.00 C ATOM 891 CZ3 TRP A 55 -5.612 0.101 -9.518 1.00 0.00 C ATOM 892 CH2 TRP A 55 -5.988 -1.045 -10.229 1.00 0.00 C ATOM 0 H TRP A 55 -8.919 -0.777 -3.754 1.00 0.00 H new ATOM 0 HA TRP A 55 -6.290 0.027 -4.745 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -9.129 0.932 -5.330 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.695 1.647 -6.039 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -9.691 -1.666 -6.064 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -9.112 -2.982 -8.203 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -5.945 1.339 -7.804 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -7.284 -2.742 -10.333 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.814 0.722 -9.898 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.475 -1.291 -11.147 1.00 0.00 H new ATOM 903 N VAL A 56 -6.056 1.923 -3.283 1.00 0.00 N ATOM 904 CA VAL A 56 -5.824 3.007 -2.387 1.00 0.00 C ATOM 905 C VAL A 56 -5.148 4.133 -3.147 1.00 0.00 C ATOM 906 O VAL A 56 -4.379 3.885 -4.070 1.00 0.00 O ATOM 907 CB VAL A 56 -4.969 2.560 -1.159 1.00 0.00 C ATOM 908 CG1 VAL A 56 -5.684 1.446 -0.402 1.00 0.00 C ATOM 909 CG2 VAL A 56 -3.580 2.097 -1.578 1.00 0.00 C ATOM 0 H VAL A 56 -5.217 1.581 -3.752 1.00 0.00 H new ATOM 0 HA VAL A 56 -6.778 3.357 -1.993 1.00 0.00 H new ATOM 0 HB VAL A 56 -4.848 3.425 -0.506 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -5.080 1.141 0.453 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -6.651 1.806 -0.052 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -5.832 0.593 -1.064 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -3.016 1.794 -0.696 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -3.669 1.251 -2.260 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -3.060 2.914 -2.079 1.00 0.00 H new ATOM 919 N LYS A 57 -5.473 5.342 -2.811 1.00 0.00 N ATOM 920 CA LYS A 57 -4.904 6.494 -3.470 1.00 0.00 C ATOM 921 C LYS A 57 -3.515 6.755 -2.875 1.00 0.00 C ATOM 922 O LYS A 57 -3.233 6.301 -1.769 1.00 0.00 O ATOM 923 CB LYS A 57 -5.843 7.685 -3.239 1.00 0.00 C ATOM 924 CG LYS A 57 -5.490 8.964 -3.976 1.00 0.00 C ATOM 925 CD LYS A 57 -6.476 10.067 -3.606 1.00 0.00 C ATOM 926 CE LYS A 57 -6.165 11.379 -4.301 1.00 0.00 C ATOM 927 NZ LYS A 57 -7.101 12.453 -3.896 1.00 0.00 N ATOM 0 H LYS A 57 -6.140 5.567 -2.073 1.00 0.00 H new ATOM 0 HA LYS A 57 -4.796 6.334 -4.543 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -6.851 7.389 -3.529 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -5.869 7.900 -2.171 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -4.475 9.272 -3.723 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -5.511 8.791 -5.052 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -7.486 9.751 -3.868 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -6.459 10.218 -2.527 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -5.144 11.680 -4.068 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -6.218 11.239 -5.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -6.855 13.333 -4.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -8.073 12.177 -4.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -7.033 12.604 -2.869 1.00 0.00 H new ATOM 941 N ALA A 58 -2.654 7.472 -3.594 1.00 0.00 N ATOM 942 CA ALA A 58 -1.296 7.786 -3.104 1.00 0.00 C ATOM 943 C ALA A 58 -1.346 8.543 -1.773 1.00 0.00 C ATOM 944 O ALA A 58 -0.499 8.361 -0.898 1.00 0.00 O ATOM 945 CB ALA A 58 -0.522 8.584 -4.135 1.00 0.00 C ATOM 0 H ALA A 58 -2.864 7.850 -4.518 1.00 0.00 H new ATOM 0 HA ALA A 58 -0.780 6.841 -2.937 1.00 0.00 H new ATOM 0 HB1 ALA A 58 0.475 8.803 -3.752 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -0.438 8.005 -5.055 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -1.045 9.518 -4.340 1.00 0.00 H new ATOM 951 N ASP A 59 -2.375 9.356 -1.632 1.00 0.00 N ATOM 952 CA ASP A 59 -2.665 10.141 -0.412 1.00 0.00 C ATOM 953 C ASP A 59 -2.896 9.222 0.798 1.00 0.00 C ATOM 954 O ASP A 59 -2.624 9.580 1.951 1.00 0.00 O ATOM 955 CB ASP A 59 -3.931 10.975 -0.673 1.00 0.00 C ATOM 956 CG ASP A 59 -4.487 11.693 0.549 1.00 0.00 C ATOM 957 OD1 ASP A 59 -5.276 11.078 1.304 1.00 0.00 O ATOM 958 OD2 ASP A 59 -4.214 12.898 0.731 1.00 0.00 O ATOM 0 H ASP A 59 -3.060 9.504 -2.373 1.00 0.00 H new ATOM 0 HA ASP A 59 -1.814 10.783 -0.185 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -3.709 11.715 -1.442 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -4.704 10.320 -1.075 1.00 0.00 H new ATOM 963 N ARG A 60 -3.319 8.018 0.514 1.00 0.00 N ATOM 964 CA ARG A 60 -3.725 7.066 1.522 1.00 0.00 C ATOM 965 C ARG A 60 -2.544 6.237 1.996 1.00 0.00 C ATOM 966 O ARG A 60 -2.656 5.483 2.956 1.00 0.00 O ATOM 967 CB ARG A 60 -4.775 6.139 0.902 1.00 0.00 C ATOM 968 CG ARG A 60 -5.994 5.893 1.747 1.00 0.00 C ATOM 969 CD ARG A 60 -6.612 7.214 2.134 1.00 0.00 C ATOM 970 NE ARG A 60 -7.978 7.090 2.626 1.00 0.00 N ATOM 971 CZ ARG A 60 -8.653 8.110 3.154 1.00 0.00 C ATOM 972 NH1 ARG A 60 -8.028 9.258 3.388 1.00 0.00 N ATOM 973 NH2 ARG A 60 -9.943 7.983 3.444 1.00 0.00 N ATOM 0 H ARG A 60 -3.393 7.663 -0.439 1.00 0.00 H new ATOM 0 HA ARG A 60 -4.130 7.601 2.381 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -5.093 6.563 -0.051 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -4.305 5.180 0.683 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -6.715 5.289 1.197 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -5.723 5.330 2.640 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -5.998 7.683 2.903 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -6.604 7.878 1.270 1.00 0.00 H new ATOM 0 HE ARG A 60 -8.438 6.182 2.563 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -7.038 9.354 3.164 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -8.538 10.043 3.792 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -10.422 7.101 3.263 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -10.455 8.767 3.848 1.00 0.00 H new ATOM 987 N ILE A 61 -1.412 6.418 1.372 1.00 0.00 N ATOM 988 CA ILE A 61 -0.295 5.565 1.623 1.00 0.00 C ATOM 989 C ILE A 61 0.797 6.278 2.421 1.00 0.00 C ATOM 990 O ILE A 61 0.989 7.490 2.305 1.00 0.00 O ATOM 991 CB ILE A 61 0.288 5.049 0.278 1.00 0.00 C ATOM 992 CG1 ILE A 61 -0.804 4.375 -0.550 1.00 0.00 C ATOM 993 CG2 ILE A 61 1.423 4.082 0.515 1.00 0.00 C ATOM 994 CD1 ILE A 61 -0.307 3.755 -1.832 1.00 0.00 C ATOM 0 H ILE A 61 -1.244 7.153 0.685 1.00 0.00 H new ATOM 0 HA ILE A 61 -0.648 4.724 2.220 1.00 0.00 H new ATOM 0 HB ILE A 61 0.675 5.907 -0.272 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -1.280 3.603 0.055 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -1.572 5.111 -0.788 1.00 0.00 H new ATOM 0 HG21 ILE A 61 1.813 3.736 -0.443 1.00 0.00 H new ATOM 0 HG22 ILE A 61 2.217 4.582 1.071 1.00 0.00 H new ATOM 0 HG23 ILE A 61 1.060 3.229 1.088 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -1.142 3.297 -2.362 1.00 0.00 H new ATOM 0 HD12 ILE A 61 0.142 4.526 -2.459 1.00 0.00 H new ATOM 0 HD13 ILE A 61 0.439 2.994 -1.603 1.00 0.00 H new ATOM 1006 N ILE A 62 1.469 5.509 3.242 1.00 0.00 N ATOM 1007 CA ILE A 62 2.595 5.930 4.021 1.00 0.00 C ATOM 1008 C ILE A 62 3.810 5.286 3.373 1.00 0.00 C ATOM 1009 O ILE A 62 3.955 4.050 3.388 1.00 0.00 O ATOM 1010 CB ILE A 62 2.533 5.413 5.522 1.00 0.00 C ATOM 1011 CG1 ILE A 62 1.364 5.997 6.358 1.00 0.00 C ATOM 1012 CG2 ILE A 62 3.850 5.691 6.252 1.00 0.00 C ATOM 1013 CD1 ILE A 62 -0.043 5.660 5.908 1.00 0.00 C ATOM 0 H ILE A 62 1.230 4.528 3.388 1.00 0.00 H new ATOM 0 HA ILE A 62 2.622 7.019 4.047 1.00 0.00 H new ATOM 0 HB ILE A 62 2.356 4.341 5.436 1.00 0.00 H new ATOM 0 HG12 ILE A 62 1.481 5.656 7.387 1.00 0.00 H new ATOM 0 HG13 ILE A 62 1.465 7.082 6.368 1.00 0.00 H new ATOM 0 HG21 ILE A 62 3.781 5.328 7.277 1.00 0.00 H new ATOM 0 HG22 ILE A 62 4.665 5.180 5.740 1.00 0.00 H new ATOM 0 HG23 ILE A 62 4.042 6.764 6.259 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -0.762 6.131 6.578 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -0.198 6.027 4.894 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -0.182 4.579 5.928 1.00 0.00 H new ATOM 1025 N TRP A 63 4.620 6.091 2.755 1.00 0.00 N ATOM 1026 CA TRP A 63 5.819 5.621 2.116 1.00 0.00 C ATOM 1027 C TRP A 63 6.985 5.789 3.049 1.00 0.00 C ATOM 1028 O TRP A 63 7.200 6.899 3.572 1.00 0.00 O ATOM 1029 CB TRP A 63 6.089 6.397 0.823 1.00 0.00 C ATOM 1030 CG TRP A 63 5.057 6.173 -0.222 1.00 0.00 C ATOM 1031 CD1 TRP A 63 3.951 6.926 -0.455 1.00 0.00 C ATOM 1032 CD2 TRP A 63 5.032 5.110 -1.170 1.00 0.00 C ATOM 1033 NE1 TRP A 63 3.235 6.394 -1.492 1.00 0.00 N ATOM 1034 CE2 TRP A 63 3.880 5.274 -1.948 1.00 0.00 C ATOM 1035 CE3 TRP A 63 5.879 4.030 -1.434 1.00 0.00 C ATOM 1036 CZ2 TRP A 63 3.549 4.400 -2.969 1.00 0.00 C ATOM 1037 CZ3 TRP A 63 5.546 3.161 -2.452 1.00 0.00 C ATOM 1038 CH2 TRP A 63 4.392 3.349 -3.207 1.00 0.00 C ATOM 0 H TRP A 63 4.470 7.097 2.677 1.00 0.00 H new ATOM 0 HA TRP A 63 5.687 4.567 1.869 1.00 0.00 H new ATOM 0 HB2 TRP A 63 6.141 7.462 1.050 1.00 0.00 H new ATOM 0 HB3 TRP A 63 7.063 6.107 0.430 1.00 0.00 H new ATOM 0 HD1 TRP A 63 3.677 7.813 0.097 1.00 0.00 H new ATOM 0 HE1 TRP A 63 2.363 6.770 -1.865 1.00 0.00 H new ATOM 0 HE3 TRP A 63 6.776 3.879 -0.852 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 2.655 4.543 -3.558 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 6.191 2.322 -2.667 1.00 0.00 H new ATOM 0 HH2 TRP A 63 4.157 2.651 -3.997 1.00 0.00 H new ATOM 1049 N PRO A 64 7.725 4.713 3.349 1.00 0.00 N ATOM 1050 CA PRO A 64 8.926 4.835 4.143 1.00 0.00 C ATOM 1051 C PRO A 64 9.979 5.522 3.323 1.00 0.00 C ATOM 1052 O PRO A 64 10.429 4.994 2.287 1.00 0.00 O ATOM 1053 CB PRO A 64 9.327 3.385 4.452 1.00 0.00 C ATOM 1054 CG PRO A 64 8.126 2.575 4.101 1.00 0.00 C ATOM 1055 CD PRO A 64 7.447 3.318 2.989 1.00 0.00 C ATOM 0 HA PRO A 64 8.792 5.417 5.055 1.00 0.00 H new ATOM 0 HB2 PRO A 64 10.194 3.081 3.866 1.00 0.00 H new ATOM 0 HB3 PRO A 64 9.593 3.263 5.502 1.00 0.00 H new ATOM 0 HG2 PRO A 64 8.409 1.571 3.785 1.00 0.00 H new ATOM 0 HG3 PRO A 64 7.464 2.464 4.960 1.00 0.00 H new ATOM 0 HD2 PRO A 64 7.857 3.058 2.013 1.00 0.00 H new ATOM 0 HD3 PRO A 64 6.378 3.110 2.951 1.00 0.00 H new