USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 342 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 12 MET CE :methyl 176:sc= -5.49! (180deg=-5.71!) USER MOD Set 1.2: A 48 GLN : amide:sc= -2.22 K(o=-7.7,f=-15!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot -54:sc= 0.307 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= -1.25 USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot -117:sc= 1.35 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot -160:sc= -2.32! USER MOD Single : A 52 ASN : amide:sc= -0.0758 X(o=-0.076,f=0) USER MOD Single : A 53 GLN : amide:sc= -0.0689 X(o=-0.069,f=-0.54) USER MOD ----------------------------------------------------------------- ATOM 117 N ALA A 9 -8.652 6.543 2.886 1.00 0.00 N ATOM 118 CA ALA A 9 -7.404 5.821 3.103 1.00 0.00 C ATOM 119 C ALA A 9 -7.679 4.381 3.520 1.00 0.00 C ATOM 120 O ALA A 9 -8.830 3.997 3.729 1.00 0.00 O ATOM 121 CB ALA A 9 -6.563 6.528 4.155 1.00 0.00 C ATOM 0 HA ALA A 9 -6.849 5.804 2.165 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.634 5.979 4.308 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.335 7.540 3.819 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.116 6.573 5.093 1.00 0.00 H new ATOM 127 N ILE A 10 -6.620 3.585 3.640 1.00 0.00 N ATOM 128 CA ILE A 10 -6.765 2.188 4.034 1.00 0.00 C ATOM 129 C ILE A 10 -5.626 1.755 4.947 1.00 0.00 C ATOM 130 O ILE A 10 -4.592 1.284 4.478 1.00 0.00 O ATOM 131 CB ILE A 10 -6.794 1.250 2.808 1.00 0.00 C ATOM 132 CG1 ILE A 10 -7.665 1.835 1.694 1.00 0.00 C ATOM 133 CG2 ILE A 10 -7.295 -0.129 3.210 1.00 0.00 C ATOM 134 CD1 ILE A 10 -7.444 1.177 0.349 1.00 0.00 C ATOM 0 H ILE A 10 -5.659 3.881 3.471 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.714 2.113 4.566 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.778 1.154 2.426 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.714 1.733 1.972 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.461 2.902 1.606 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.310 -0.780 2.336 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.632 -0.551 3.965 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -8.302 -0.046 3.618 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.093 1.640 -0.394 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.403 1.302 0.050 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.676 0.114 0.421 1.00 0.00 H new ATOM 146 N LYS A 11 -5.822 1.909 6.254 1.00 0.00 N ATOM 147 CA LYS A 11 -4.800 1.527 7.223 1.00 0.00 C ATOM 148 C LYS A 11 -4.961 0.068 7.636 1.00 0.00 C ATOM 149 O LYS A 11 -5.694 -0.245 8.574 1.00 0.00 O ATOM 150 CB LYS A 11 -4.870 2.426 8.459 1.00 0.00 C ATOM 151 CG LYS A 11 -5.139 3.888 8.138 1.00 0.00 C ATOM 152 CD LYS A 11 -6.590 4.259 8.402 1.00 0.00 C ATOM 153 CE LYS A 11 -7.008 5.479 7.598 1.00 0.00 C ATOM 154 NZ LYS A 11 -8.437 5.408 7.185 1.00 0.00 N ATOM 0 H LYS A 11 -6.673 2.293 6.664 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.826 1.650 6.749 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.654 2.058 9.121 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.930 2.350 9.006 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.486 4.520 8.740 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.897 4.083 7.093 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.234 3.417 8.149 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.728 4.457 9.465 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.846 6.378 8.192 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.378 5.564 6.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.683 6.258 6.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.587 4.563 6.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.040 5.353 8.030 1.00 0.00 H new ATOM 168 N MET A 12 -4.264 -0.817 6.935 1.00 0.00 N ATOM 169 CA MET A 12 -4.318 -2.243 7.231 1.00 0.00 C ATOM 170 C MET A 12 -3.000 -2.715 7.836 1.00 0.00 C ATOM 171 O MET A 12 -2.910 -2.962 9.038 1.00 0.00 O ATOM 172 CB MET A 12 -4.630 -3.040 5.960 1.00 0.00 C ATOM 173 CG MET A 12 -5.835 -3.956 6.100 1.00 0.00 C ATOM 174 SD MET A 12 -7.275 -3.359 5.190 1.00 0.00 S ATOM 175 CE MET A 12 -6.572 -3.135 3.558 1.00 0.00 C ATOM 0 H MET A 12 -3.653 -0.572 6.156 1.00 0.00 H new ATOM 0 HA MET A 12 -5.114 -2.413 7.956 1.00 0.00 H new ATOM 0 HB2 MET A 12 -4.805 -2.345 5.139 1.00 0.00 H new ATOM 0 HB3 MET A 12 -3.759 -3.637 5.692 1.00 0.00 H new ATOM 0 HG2 MET A 12 -5.572 -4.952 5.743 1.00 0.00 H new ATOM 0 HG3 MET A 12 -6.092 -4.053 7.155 1.00 0.00 H new ATOM 0 HE1 MET A 12 -7.356 -2.836 2.862 1.00 0.00 H new ATOM 0 HE2 MET A 12 -5.805 -2.361 3.595 1.00 0.00 H new ATOM 0 HE3 MET A 12 -6.126 -4.071 3.222 1.00 0.00 H new ATOM 185 N ASP A 13 -1.981 -2.831 6.992 1.00 0.00 N ATOM 186 CA ASP A 13 -0.663 -3.268 7.438 1.00 0.00 C ATOM 187 C ASP A 13 0.092 -2.122 8.104 1.00 0.00 C ATOM 188 O ASP A 13 0.612 -2.269 9.210 1.00 0.00 O ATOM 189 CB ASP A 13 0.145 -3.809 6.257 1.00 0.00 C ATOM 190 CG ASP A 13 -0.017 -5.306 6.083 1.00 0.00 C ATOM 191 OD1 ASP A 13 0.065 -6.034 7.094 1.00 0.00 O ATOM 192 OD2 ASP A 13 -0.227 -5.751 4.935 1.00 0.00 O ATOM 0 H ASP A 13 -2.042 -2.628 5.994 1.00 0.00 H new ATOM 0 HA ASP A 13 -0.799 -4.064 8.170 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.169 -3.304 5.344 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.199 -3.575 6.404 1.00 0.00 H new ATOM 197 N SER A 14 0.149 -0.981 7.423 1.00 0.00 N ATOM 198 CA SER A 14 0.843 0.187 7.952 1.00 0.00 C ATOM 199 C SER A 14 0.646 1.404 7.050 1.00 0.00 C ATOM 200 O SER A 14 1.561 2.209 6.872 1.00 0.00 O ATOM 201 CB SER A 14 2.336 -0.108 8.108 1.00 0.00 C ATOM 202 OG SER A 14 2.975 0.887 8.889 1.00 0.00 O ATOM 0 H SER A 14 -0.276 -0.841 6.506 1.00 0.00 H new ATOM 0 HA SER A 14 0.417 0.413 8.929 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.470 -1.083 8.576 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.804 -0.159 7.125 1.00 0.00 H new ATOM 0 HG SER A 14 2.789 1.771 8.509 1.00 0.00 H new ATOM 208 N PHE A 15 -0.551 1.535 6.486 1.00 0.00 N ATOM 209 CA PHE A 15 -0.858 2.661 5.608 1.00 0.00 C ATOM 210 C PHE A 15 -1.643 3.736 6.358 1.00 0.00 C ATOM 211 O PHE A 15 -2.684 3.458 6.952 1.00 0.00 O ATOM 212 CB PHE A 15 -1.657 2.198 4.389 1.00 0.00 C ATOM 213 CG PHE A 15 -1.181 0.900 3.796 1.00 0.00 C ATOM 214 CD1 PHE A 15 0.002 0.843 3.078 1.00 0.00 C ATOM 215 CD2 PHE A 15 -1.922 -0.259 3.954 1.00 0.00 C ATOM 216 CE1 PHE A 15 0.437 -0.349 2.528 1.00 0.00 C ATOM 217 CE2 PHE A 15 -1.493 -1.454 3.406 1.00 0.00 C ATOM 218 CZ PHE A 15 -0.312 -1.497 2.692 1.00 0.00 C ATOM 0 H PHE A 15 -1.321 0.880 6.620 1.00 0.00 H new ATOM 0 HA PHE A 15 0.088 3.085 5.270 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.704 2.092 4.674 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.612 2.972 3.623 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.591 1.739 2.946 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.846 -0.229 4.512 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.362 -0.382 1.971 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.080 -2.351 3.536 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.026 -2.428 2.262 1.00 0.00 H new ATOM 228 N ARG A 16 -1.137 4.961 6.324 1.00 0.00 N ATOM 229 CA ARG A 16 -1.788 6.081 6.995 1.00 0.00 C ATOM 230 C ARG A 16 -1.286 7.412 6.444 1.00 0.00 C ATOM 231 O ARG A 16 -0.104 7.734 6.559 1.00 0.00 O ATOM 232 CB ARG A 16 -1.540 6.013 8.504 1.00 0.00 C ATOM 233 CG ARG A 16 -0.068 6.083 8.882 1.00 0.00 C ATOM 234 CD ARG A 16 0.245 7.336 9.685 1.00 0.00 C ATOM 235 NE ARG A 16 0.088 7.117 11.122 1.00 0.00 N ATOM 236 CZ ARG A 16 -0.024 8.099 12.013 1.00 0.00 C ATOM 237 NH1 ARG A 16 0.004 9.367 11.621 1.00 0.00 N ATOM 238 NH2 ARG A 16 -0.164 7.813 13.301 1.00 0.00 N ATOM 0 H ARG A 16 -0.275 5.206 5.837 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.859 6.012 6.807 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.070 6.833 8.988 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.963 5.086 8.892 1.00 0.00 H new ATOM 0 HG2 ARG A 16 0.201 5.201 9.463 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.541 6.068 7.978 1.00 0.00 H new ATOM 0 HD2 ARG A 16 1.266 7.655 9.476 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.413 8.145 9.367 1.00 0.00 H new ATOM 0 HE ARG A 16 0.063 6.155 11.461 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.112 9.593 10.632 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -0.082 10.115 12.309 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -0.186 6.841 13.608 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -0.250 8.566 13.984 1.00 0.00 H new ATOM 252 N ASP A 17 -2.189 8.185 5.847 1.00 0.00 N ATOM 253 CA ASP A 17 -1.829 9.481 5.281 1.00 0.00 C ATOM 254 C ASP A 17 -2.047 10.602 6.296 1.00 0.00 C ATOM 255 O ASP A 17 -2.669 10.393 7.338 1.00 0.00 O ATOM 256 CB ASP A 17 -2.640 9.751 4.013 1.00 0.00 C ATOM 257 CG ASP A 17 -4.111 9.992 4.297 1.00 0.00 C ATOM 258 OD1 ASP A 17 -4.763 9.089 4.861 1.00 0.00 O ATOM 259 OD2 ASP A 17 -4.609 11.086 3.958 1.00 0.00 O ATOM 0 H ASP A 17 -3.173 7.937 5.743 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.770 9.455 5.024 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.226 10.620 3.501 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.539 8.903 3.335 1.00 0.00 H new ATOM 264 N VAL A 18 -1.533 11.792 5.989 1.00 0.00 N ATOM 265 CA VAL A 18 -1.680 12.936 6.883 1.00 0.00 C ATOM 266 C VAL A 18 -2.109 14.182 6.118 1.00 0.00 C ATOM 267 O VAL A 18 -1.644 14.428 5.005 1.00 0.00 O ATOM 268 CB VAL A 18 -0.367 13.234 7.631 1.00 0.00 C ATOM 269 CG1 VAL A 18 -0.584 14.304 8.689 1.00 0.00 C ATOM 270 CG2 VAL A 18 0.192 11.963 8.253 1.00 0.00 C ATOM 0 H VAL A 18 -1.014 11.987 5.133 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.452 12.675 7.606 1.00 0.00 H new ATOM 0 HB VAL A 18 0.361 13.611 6.913 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.355 14.500 9.206 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.935 15.220 8.214 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.328 13.960 9.407 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.120 12.192 8.777 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.532 11.554 8.958 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.389 11.231 7.470 1.00 0.00 H new ATOM 371 N LYS A 24 2.688 7.899 4.680 1.00 0.00 N ATOM 372 CA LYS A 24 3.376 6.966 3.798 1.00 0.00 C ATOM 373 C LYS A 24 2.653 5.626 3.765 1.00 0.00 C ATOM 374 O LYS A 24 2.227 5.114 4.799 1.00 0.00 O ATOM 375 CB LYS A 24 4.822 6.767 4.254 1.00 0.00 C ATOM 376 CG LYS A 24 5.608 8.063 4.359 1.00 0.00 C ATOM 377 CD LYS A 24 6.764 8.104 3.370 1.00 0.00 C ATOM 378 CE LYS A 24 6.451 8.995 2.179 1.00 0.00 C ATOM 379 NZ LYS A 24 7.327 10.200 2.143 1.00 0.00 N ATOM 0 HA LYS A 24 3.378 7.387 2.793 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.824 6.271 5.224 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.327 6.101 3.554 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.943 8.907 4.176 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.993 8.174 5.373 1.00 0.00 H new ATOM 0 HD2 LYS A 24 7.660 8.469 3.872 1.00 0.00 H new ATOM 0 HD3 LYS A 24 6.982 7.094 3.022 1.00 0.00 H new ATOM 0 HE2 LYS A 24 6.577 8.427 1.257 1.00 0.00 H new ATOM 0 HE3 LYS A 24 5.407 9.306 2.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 7.083 10.782 1.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 7.189 10.756 3.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 8.322 9.904 2.076 1.00 0.00 H new ATOM 393 N TYR A 25 2.521 5.062 2.571 1.00 0.00 N ATOM 394 CA TYR A 25 1.849 3.779 2.407 1.00 0.00 C ATOM 395 C TYR A 25 2.852 2.679 2.072 1.00 0.00 C ATOM 396 O TYR A 25 3.421 2.658 0.982 1.00 0.00 O ATOM 397 CB TYR A 25 0.789 3.859 1.306 1.00 0.00 C ATOM 398 CG TYR A 25 0.012 5.159 1.285 1.00 0.00 C ATOM 399 CD1 TYR A 25 -0.884 5.477 2.299 1.00 0.00 C ATOM 400 CD2 TYR A 25 0.172 6.065 0.245 1.00 0.00 C ATOM 401 CE1 TYR A 25 -1.597 6.661 2.276 1.00 0.00 C ATOM 402 CE2 TYR A 25 -0.536 7.250 0.214 1.00 0.00 C ATOM 403 CZ TYR A 25 -1.418 7.543 1.231 1.00 0.00 C ATOM 404 OH TYR A 25 -2.127 8.724 1.202 1.00 0.00 O ATOM 0 H TYR A 25 2.869 5.471 1.704 1.00 0.00 H new ATOM 0 HA TYR A 25 1.362 3.537 3.352 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.274 3.723 0.339 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.089 3.033 1.430 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -1.025 4.788 3.118 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.863 5.839 -0.554 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -2.290 6.894 3.071 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.399 7.943 -0.603 1.00 0.00 H new ATOM 0 HH TYR A 25 -1.884 9.232 0.400 1.00 0.00 H new ATOM 414 N VAL A 26 3.058 1.765 3.012 1.00 0.00 N ATOM 415 CA VAL A 26 3.986 0.658 2.812 1.00 0.00 C ATOM 416 C VAL A 26 3.388 -0.645 3.334 1.00 0.00 C ATOM 417 O VAL A 26 2.706 -0.657 4.358 1.00 0.00 O ATOM 418 CB VAL A 26 5.335 0.924 3.509 1.00 0.00 C ATOM 419 CG1 VAL A 26 5.125 1.202 4.987 1.00 0.00 C ATOM 420 CG2 VAL A 26 6.289 -0.246 3.306 1.00 0.00 C ATOM 0 H VAL A 26 2.595 1.768 3.921 1.00 0.00 H new ATOM 0 HA VAL A 26 4.162 0.569 1.740 1.00 0.00 H new ATOM 0 HB VAL A 26 5.786 1.807 3.057 1.00 0.00 H new ATOM 0 HG11 VAL A 26 6.088 1.387 5.463 1.00 0.00 H new ATOM 0 HG12 VAL A 26 4.487 2.078 5.105 1.00 0.00 H new ATOM 0 HG13 VAL A 26 4.649 0.340 5.455 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.234 -0.036 3.807 1.00 0.00 H new ATOM 0 HG22 VAL A 26 5.849 -1.151 3.726 1.00 0.00 H new ATOM 0 HG23 VAL A 26 6.467 -0.390 2.240 1.00 0.00 H new ATOM 430 N ALA A 27 3.634 -1.737 2.617 1.00 0.00 N ATOM 431 CA ALA A 27 3.102 -3.038 3.009 1.00 0.00 C ATOM 432 C ALA A 27 4.212 -4.032 3.331 1.00 0.00 C ATOM 433 O ALA A 27 5.256 -4.051 2.680 1.00 0.00 O ATOM 434 CB ALA A 27 2.209 -3.590 1.908 1.00 0.00 C ATOM 0 H ALA A 27 4.195 -1.748 1.766 1.00 0.00 H new ATOM 0 HA ALA A 27 2.515 -2.895 3.916 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.817 -4.561 2.210 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.381 -2.903 1.732 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.788 -3.702 0.991 1.00 0.00 H new ATOM 440 N PHE A 28 3.968 -4.861 4.341 1.00 0.00 N ATOM 441 CA PHE A 28 4.933 -5.872 4.760 1.00 0.00 C ATOM 442 C PHE A 28 4.235 -7.208 4.994 1.00 0.00 C ATOM 443 O PHE A 28 3.554 -7.394 6.003 1.00 0.00 O ATOM 444 CB PHE A 28 5.652 -5.429 6.037 1.00 0.00 C ATOM 445 CG PHE A 28 5.987 -3.964 6.063 1.00 0.00 C ATOM 446 CD1 PHE A 28 7.069 -3.475 5.350 1.00 0.00 C ATOM 447 CD2 PHE A 28 5.216 -3.079 6.800 1.00 0.00 C ATOM 448 CE1 PHE A 28 7.377 -2.128 5.371 1.00 0.00 C ATOM 449 CE2 PHE A 28 5.520 -1.731 6.826 1.00 0.00 C ATOM 450 CZ PHE A 28 6.602 -1.255 6.111 1.00 0.00 C ATOM 0 H PHE A 28 3.106 -4.852 4.887 1.00 0.00 H new ATOM 0 HA PHE A 28 5.670 -5.993 3.966 1.00 0.00 H new ATOM 0 HB2 PHE A 28 5.025 -5.665 6.897 1.00 0.00 H new ATOM 0 HB3 PHE A 28 6.571 -6.005 6.145 1.00 0.00 H new ATOM 0 HD1 PHE A 28 7.678 -4.154 4.772 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.369 -3.447 7.360 1.00 0.00 H new ATOM 0 HE1 PHE A 28 8.222 -1.758 4.810 1.00 0.00 H new ATOM 0 HE2 PHE A 28 4.913 -1.051 7.404 1.00 0.00 H new ATOM 0 HZ PHE A 28 6.842 -0.202 6.130 1.00 0.00 H new ATOM 460 N VAL A 29 4.399 -8.133 4.054 1.00 0.00 N ATOM 461 CA VAL A 29 3.773 -9.447 4.159 1.00 0.00 C ATOM 462 C VAL A 29 4.813 -10.548 4.336 1.00 0.00 C ATOM 463 O VAL A 29 5.669 -10.751 3.476 1.00 0.00 O ATOM 464 CB VAL A 29 2.919 -9.760 2.917 1.00 0.00 C ATOM 465 CG1 VAL A 29 1.608 -8.990 2.960 1.00 0.00 C ATOM 466 CG2 VAL A 29 3.689 -9.445 1.646 1.00 0.00 C ATOM 0 H VAL A 29 4.959 -7.998 3.212 1.00 0.00 H new ATOM 0 HA VAL A 29 3.131 -9.418 5.039 1.00 0.00 H new ATOM 0 HB VAL A 29 2.687 -10.825 2.919 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.019 -9.225 2.074 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.049 -9.272 3.852 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.815 -7.920 2.985 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.069 -9.673 0.779 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.955 -8.388 1.634 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.596 -10.048 1.611 1.00 0.00 H new ATOM 476 N LEU A 30 4.726 -11.260 5.456 1.00 0.00 N ATOM 477 CA LEU A 30 5.656 -12.346 5.748 1.00 0.00 C ATOM 478 C LEU A 30 4.990 -13.702 5.539 1.00 0.00 C ATOM 479 O LEU A 30 4.109 -14.096 6.304 1.00 0.00 O ATOM 480 CB LEU A 30 6.170 -12.233 7.185 1.00 0.00 C ATOM 481 CG LEU A 30 5.085 -12.049 8.248 1.00 0.00 C ATOM 482 CD1 LEU A 30 5.517 -12.673 9.566 1.00 0.00 C ATOM 483 CD2 LEU A 30 4.767 -10.573 8.433 1.00 0.00 C ATOM 0 H LEU A 30 4.021 -11.104 6.176 1.00 0.00 H new ATOM 0 HA LEU A 30 6.498 -12.265 5.061 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.741 -13.131 7.422 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.860 -11.391 7.243 1.00 0.00 H new ATOM 0 HG LEU A 30 4.181 -12.556 7.910 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.733 -12.532 10.310 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.694 -13.739 9.423 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.434 -12.196 9.911 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.993 -10.460 9.192 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.666 -10.044 8.749 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.413 -10.156 7.490 1.00 0.00 H new ATOM 495 N MET A 31 5.414 -14.411 4.499 1.00 0.00 N ATOM 496 CA MET A 31 4.858 -15.724 4.191 1.00 0.00 C ATOM 497 C MET A 31 5.770 -16.834 4.700 1.00 0.00 C ATOM 498 O MET A 31 5.916 -17.876 4.059 1.00 0.00 O ATOM 499 CB MET A 31 4.650 -15.870 2.682 1.00 0.00 C ATOM 500 CG MET A 31 5.934 -15.744 1.877 1.00 0.00 C ATOM 501 SD MET A 31 5.696 -16.112 0.128 1.00 0.00 S ATOM 502 CE MET A 31 5.450 -14.466 -0.534 1.00 0.00 C ATOM 0 H MET A 31 6.141 -14.099 3.855 1.00 0.00 H new ATOM 0 HA MET A 31 3.895 -15.811 4.694 1.00 0.00 H new ATOM 0 HB2 MET A 31 4.197 -16.840 2.478 1.00 0.00 H new ATOM 0 HB3 MET A 31 3.944 -15.111 2.346 1.00 0.00 H new ATOM 0 HG2 MET A 31 6.326 -14.732 1.981 1.00 0.00 H new ATOM 0 HG3 MET A 31 6.684 -16.420 2.288 1.00 0.00 H new ATOM 0 HE1 MET A 31 5.289 -14.527 -1.610 1.00 0.00 H new ATOM 0 HE2 MET A 31 4.579 -14.010 -0.062 1.00 0.00 H new ATOM 0 HE3 MET A 31 6.332 -13.857 -0.333 1.00 0.00 H new ATOM 512 N GLY A 32 6.383 -16.605 5.857 1.00 0.00 N ATOM 513 CA GLY A 32 7.275 -17.595 6.432 1.00 0.00 C ATOM 514 C GLY A 32 8.594 -17.685 5.692 1.00 0.00 C ATOM 515 O GLY A 32 9.648 -17.375 6.247 1.00 0.00 O ATOM 0 H GLY A 32 6.278 -15.752 6.406 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.464 -17.346 7.476 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.788 -18.570 6.419 1.00 0.00 H new ATOM 519 N GLU A 33 8.537 -18.109 4.433 1.00 0.00 N ATOM 520 CA GLU A 33 9.736 -18.238 3.614 1.00 0.00 C ATOM 521 C GLU A 33 9.710 -17.245 2.456 1.00 0.00 C ATOM 522 O GLU A 33 8.820 -17.290 1.606 1.00 0.00 O ATOM 523 CB GLU A 33 9.864 -19.666 3.079 1.00 0.00 C ATOM 524 CG GLU A 33 11.211 -20.307 3.373 1.00 0.00 C ATOM 525 CD GLU A 33 12.276 -19.912 2.369 1.00 0.00 C ATOM 526 OE1 GLU A 33 12.074 -20.156 1.161 1.00 0.00 O ATOM 527 OE2 GLU A 33 13.313 -19.358 2.792 1.00 0.00 O ATOM 0 H GLU A 33 7.672 -18.369 3.958 1.00 0.00 H new ATOM 0 HA GLU A 33 10.601 -18.016 4.239 1.00 0.00 H new ATOM 0 HB2 GLU A 33 9.076 -20.280 3.514 1.00 0.00 H new ATOM 0 HB3 GLU A 33 9.703 -19.657 2.001 1.00 0.00 H new ATOM 0 HG2 GLU A 33 11.535 -20.020 4.373 1.00 0.00 H new ATOM 0 HG3 GLU A 33 11.101 -21.391 3.373 1.00 0.00 H new ATOM 534 N SER A 34 10.692 -16.349 2.429 1.00 0.00 N ATOM 535 CA SER A 34 10.781 -15.345 1.375 1.00 0.00 C ATOM 536 C SER A 34 9.555 -14.438 1.383 1.00 0.00 C ATOM 537 O SER A 34 8.556 -14.722 0.722 1.00 0.00 O ATOM 538 CB SER A 34 10.927 -16.020 0.009 1.00 0.00 C ATOM 539 OG SER A 34 11.983 -15.440 -0.737 1.00 0.00 O ATOM 0 H SER A 34 11.436 -16.298 3.124 1.00 0.00 H new ATOM 0 HA SER A 34 11.663 -14.732 1.563 1.00 0.00 H new ATOM 0 HB2 SER A 34 11.116 -17.085 0.145 1.00 0.00 H new ATOM 0 HB3 SER A 34 9.993 -15.930 -0.546 1.00 0.00 H new ATOM 0 HG SER A 34 12.056 -15.890 -1.604 1.00 0.00 H new ATOM 545 N PHE A 35 9.638 -13.347 2.136 1.00 0.00 N ATOM 546 CA PHE A 35 8.536 -12.396 2.230 1.00 0.00 C ATOM 547 C PHE A 35 8.574 -11.402 1.075 1.00 0.00 C ATOM 548 O PHE A 35 9.623 -11.182 0.469 1.00 0.00 O ATOM 549 CB PHE A 35 8.592 -11.649 3.563 1.00 0.00 C ATOM 550 CG PHE A 35 9.937 -11.051 3.860 1.00 0.00 C ATOM 551 CD1 PHE A 35 10.371 -9.920 3.188 1.00 0.00 C ATOM 552 CD2 PHE A 35 10.767 -11.620 4.813 1.00 0.00 C ATOM 553 CE1 PHE A 35 11.608 -9.367 3.459 1.00 0.00 C ATOM 554 CE2 PHE A 35 12.005 -11.072 5.088 1.00 0.00 C ATOM 555 CZ PHE A 35 12.427 -9.944 4.411 1.00 0.00 C ATOM 0 H PHE A 35 10.457 -13.099 2.691 1.00 0.00 H new ATOM 0 HA PHE A 35 7.602 -12.955 2.173 1.00 0.00 H new ATOM 0 HB2 PHE A 35 7.844 -10.856 3.557 1.00 0.00 H new ATOM 0 HB3 PHE A 35 8.323 -12.335 4.366 1.00 0.00 H new ATOM 0 HD1 PHE A 35 9.735 -9.465 2.443 1.00 0.00 H new ATOM 0 HD2 PHE A 35 10.442 -12.501 5.346 1.00 0.00 H new ATOM 0 HE1 PHE A 35 11.934 -8.485 2.928 1.00 0.00 H new ATOM 0 HE2 PHE A 35 12.643 -11.525 5.832 1.00 0.00 H new ATOM 0 HZ PHE A 35 13.394 -9.514 4.625 1.00 0.00 H new ATOM 565 N LEU A 36 7.427 -10.802 0.777 1.00 0.00 N ATOM 566 CA LEU A 36 7.334 -9.829 -0.305 1.00 0.00 C ATOM 567 C LEU A 36 7.118 -8.423 0.247 1.00 0.00 C ATOM 568 O LEU A 36 5.999 -8.045 0.592 1.00 0.00 O ATOM 569 CB LEU A 36 6.194 -10.201 -1.257 1.00 0.00 C ATOM 570 CG LEU A 36 6.543 -10.118 -2.747 1.00 0.00 C ATOM 571 CD1 LEU A 36 6.053 -11.356 -3.485 1.00 0.00 C ATOM 572 CD2 LEU A 36 5.953 -8.857 -3.364 1.00 0.00 C ATOM 0 H LEU A 36 6.550 -10.972 1.269 1.00 0.00 H new ATOM 0 HA LEU A 36 8.274 -9.842 -0.856 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.869 -11.217 -1.031 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.347 -9.544 -1.060 1.00 0.00 H new ATOM 0 HG LEU A 36 7.628 -10.072 -2.842 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.311 -11.276 -4.541 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.525 -12.243 -3.062 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.971 -11.437 -3.381 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.211 -8.815 -4.422 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.869 -8.872 -3.255 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.357 -7.981 -2.857 1.00 0.00 H new ATOM 584 N ARG A 37 8.199 -7.654 0.332 1.00 0.00 N ATOM 585 CA ARG A 37 8.130 -6.291 0.845 1.00 0.00 C ATOM 586 C ARG A 37 8.204 -5.276 -0.292 1.00 0.00 C ATOM 587 O ARG A 37 9.103 -5.334 -1.131 1.00 0.00 O ATOM 588 CB ARG A 37 9.266 -6.042 1.840 1.00 0.00 C ATOM 589 CG ARG A 37 9.150 -4.716 2.576 1.00 0.00 C ATOM 590 CD ARG A 37 10.324 -3.797 2.271 1.00 0.00 C ATOM 591 NE ARG A 37 10.512 -3.601 0.833 1.00 0.00 N ATOM 592 CZ ARG A 37 11.427 -4.240 0.105 1.00 0.00 C ATOM 593 NH1 ARG A 37 12.234 -5.134 0.662 1.00 0.00 N ATOM 594 NH2 ARG A 37 11.531 -3.985 -1.193 1.00 0.00 N ATOM 0 H ARG A 37 9.133 -7.952 0.052 1.00 0.00 H new ATOM 0 HA ARG A 37 7.174 -6.169 1.355 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.284 -6.852 2.569 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.217 -6.071 1.308 1.00 0.00 H new ATOM 0 HG2 ARG A 37 8.220 -4.223 2.293 1.00 0.00 H new ATOM 0 HG3 ARG A 37 9.101 -4.899 3.649 1.00 0.00 H new ATOM 0 HD2 ARG A 37 10.161 -2.831 2.750 1.00 0.00 H new ATOM 0 HD3 ARG A 37 11.233 -4.217 2.701 1.00 0.00 H new ATOM 0 HE ARG A 37 9.904 -2.933 0.358 1.00 0.00 H new ATOM 0 HH11 ARG A 37 12.158 -5.339 1.658 1.00 0.00 H new ATOM 0 HH12 ARG A 37 12.930 -5.616 0.094 1.00 0.00 H new ATOM 0 HH21 ARG A 37 10.912 -3.302 -1.630 1.00 0.00 H new ATOM 0 HH22 ARG A 37 12.230 -4.472 -1.754 1.00 0.00 H new ATOM 608 N SER A 38 7.252 -4.348 -0.313 1.00 0.00 N ATOM 609 CA SER A 38 7.211 -3.320 -1.347 1.00 0.00 C ATOM 610 C SER A 38 7.521 -1.945 -0.759 1.00 0.00 C ATOM 611 O SER A 38 7.016 -1.592 0.308 1.00 0.00 O ATOM 612 CB SER A 38 5.839 -3.301 -2.022 1.00 0.00 C ATOM 613 OG SER A 38 4.825 -3.730 -1.130 1.00 0.00 O ATOM 0 H SER A 38 6.500 -4.287 0.373 1.00 0.00 H new ATOM 0 HA SER A 38 7.971 -3.557 -2.091 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.617 -2.293 -2.372 1.00 0.00 H new ATOM 0 HB3 SER A 38 5.853 -3.948 -2.899 1.00 0.00 H new ATOM 0 HG SER A 38 4.418 -4.555 -1.469 1.00 0.00 H new ATOM 619 N PRO A 39 8.355 -1.143 -1.448 1.00 0.00 N ATOM 620 CA PRO A 39 8.723 0.197 -0.982 1.00 0.00 C ATOM 621 C PRO A 39 7.502 1.050 -0.655 1.00 0.00 C ATOM 622 O PRO A 39 6.389 0.746 -1.082 1.00 0.00 O ATOM 623 CB PRO A 39 9.489 0.791 -2.166 1.00 0.00 C ATOM 624 CG PRO A 39 10.021 -0.387 -2.903 1.00 0.00 C ATOM 625 CD PRO A 39 9.001 -1.479 -2.732 1.00 0.00 C ATOM 0 HA PRO A 39 9.303 0.162 -0.060 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.836 1.392 -2.799 1.00 0.00 H new ATOM 0 HB3 PRO A 39 10.294 1.444 -1.829 1.00 0.00 H new ATOM 0 HG2 PRO A 39 10.169 -0.153 -3.957 1.00 0.00 H new ATOM 0 HG3 PRO A 39 10.989 -0.692 -2.505 1.00 0.00 H new ATOM 0 HD2 PRO A 39 8.283 -1.491 -3.552 1.00 0.00 H new ATOM 0 HD3 PRO A 39 9.467 -2.464 -2.702 1.00 0.00 H new ATOM 633 N ALA A 40 7.719 2.119 0.104 1.00 0.00 N ATOM 634 CA ALA A 40 6.634 3.014 0.486 1.00 0.00 C ATOM 635 C ALA A 40 5.962 3.616 -0.743 1.00 0.00 C ATOM 636 O ALA A 40 6.492 4.536 -1.367 1.00 0.00 O ATOM 637 CB ALA A 40 7.153 4.113 1.401 1.00 0.00 C ATOM 0 H ALA A 40 8.635 2.386 0.466 1.00 0.00 H new ATOM 0 HA ALA A 40 5.888 2.432 1.026 1.00 0.00 H new ATOM 0 HB1 ALA A 40 6.332 4.774 1.678 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.579 3.667 2.300 1.00 0.00 H new ATOM 0 HB3 ALA A 40 7.921 4.687 0.882 1.00 0.00 H new ATOM 643 N PHE A 41 4.791 3.090 -1.084 1.00 0.00 N ATOM 644 CA PHE A 41 4.040 3.572 -2.238 1.00 0.00 C ATOM 645 C PHE A 41 3.555 5.000 -2.012 1.00 0.00 C ATOM 646 O PHE A 41 3.871 5.618 -0.995 1.00 0.00 O ATOM 647 CB PHE A 41 2.851 2.652 -2.519 1.00 0.00 C ATOM 648 CG PHE A 41 3.242 1.340 -3.140 1.00 0.00 C ATOM 649 CD1 PHE A 41 3.753 1.294 -4.426 1.00 0.00 C ATOM 650 CD2 PHE A 41 3.102 0.155 -2.434 1.00 0.00 C ATOM 651 CE1 PHE A 41 4.115 0.090 -5.000 1.00 0.00 C ATOM 652 CE2 PHE A 41 3.462 -1.052 -3.003 1.00 0.00 C ATOM 653 CZ PHE A 41 3.970 -1.085 -4.287 1.00 0.00 C ATOM 0 H PHE A 41 4.340 2.328 -0.577 1.00 0.00 H new ATOM 0 HA PHE A 41 4.704 3.567 -3.102 1.00 0.00 H new ATOM 0 HB2 PHE A 41 2.322 2.460 -1.586 1.00 0.00 H new ATOM 0 HB3 PHE A 41 2.153 3.165 -3.181 1.00 0.00 H new ATOM 0 HD1 PHE A 41 3.870 2.209 -4.987 1.00 0.00 H new ATOM 0 HD2 PHE A 41 2.707 0.175 -1.429 1.00 0.00 H new ATOM 0 HE1 PHE A 41 4.511 0.067 -6.005 1.00 0.00 H new ATOM 0 HE2 PHE A 41 3.346 -1.969 -2.444 1.00 0.00 H new ATOM 0 HZ PHE A 41 4.253 -2.027 -4.733 1.00 0.00 H new ATOM 663 N THR A 42 2.788 5.521 -2.964 1.00 0.00 N ATOM 664 CA THR A 42 2.266 6.878 -2.865 1.00 0.00 C ATOM 665 C THR A 42 0.751 6.913 -3.045 1.00 0.00 C ATOM 666 O THR A 42 0.191 7.939 -3.431 1.00 0.00 O ATOM 667 CB THR A 42 2.913 7.805 -3.911 1.00 0.00 C ATOM 668 OG1 THR A 42 4.283 7.437 -4.114 1.00 0.00 O ATOM 669 CG2 THR A 42 2.832 9.259 -3.470 1.00 0.00 C ATOM 0 H THR A 42 2.515 5.024 -3.812 1.00 0.00 H new ATOM 0 HA THR A 42 2.514 7.232 -1.864 1.00 0.00 H new ATOM 0 HB THR A 42 2.366 7.695 -4.848 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.686 8.031 -4.782 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.295 9.894 -4.225 1.00 0.00 H new ATOM 0 HG22 THR A 42 1.787 9.544 -3.347 1.00 0.00 H new ATOM 0 HG23 THR A 42 3.355 9.381 -2.522 1.00 0.00 H new ATOM 677 N VAL A 43 0.090 5.794 -2.761 1.00 0.00 N ATOM 678 CA VAL A 43 -1.361 5.718 -2.893 1.00 0.00 C ATOM 679 C VAL A 43 -1.976 4.811 -1.837 1.00 0.00 C ATOM 680 O VAL A 43 -1.517 3.688 -1.630 1.00 0.00 O ATOM 681 CB VAL A 43 -1.787 5.190 -4.274 1.00 0.00 C ATOM 682 CG1 VAL A 43 -1.608 6.256 -5.338 1.00 0.00 C ATOM 683 CG2 VAL A 43 -1.014 3.929 -4.630 1.00 0.00 C ATOM 0 H VAL A 43 0.533 4.933 -2.440 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.722 6.738 -2.763 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.846 4.935 -4.229 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.916 5.860 -6.306 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.220 7.124 -5.090 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -0.560 6.552 -5.384 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.331 3.573 -5.610 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.053 4.150 -4.652 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -1.210 3.159 -3.883 1.00 0.00 H new ATOM 693 N PRO A 44 -3.046 5.273 -1.171 1.00 0.00 N ATOM 694 CA PRO A 44 -3.736 4.481 -0.160 1.00 0.00 C ATOM 695 C PRO A 44 -4.664 3.452 -0.800 1.00 0.00 C ATOM 696 O PRO A 44 -5.112 2.511 -0.144 1.00 0.00 O ATOM 697 CB PRO A 44 -4.538 5.528 0.607 1.00 0.00 C ATOM 698 CG PRO A 44 -4.848 6.574 -0.408 1.00 0.00 C ATOM 699 CD PRO A 44 -3.685 6.591 -1.368 1.00 0.00 C ATOM 0 HA PRO A 44 -3.055 3.908 0.469 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.448 5.101 1.028 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -3.964 5.938 1.438 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -5.778 6.347 -0.929 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -4.976 7.548 0.064 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -4.018 6.724 -2.397 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -2.996 7.407 -1.148 1.00 0.00 H new ATOM 707 N GLU A 45 -4.945 3.640 -2.090 1.00 0.00 N ATOM 708 CA GLU A 45 -5.816 2.733 -2.828 1.00 0.00 C ATOM 709 C GLU A 45 -5.044 1.515 -3.327 1.00 0.00 C ATOM 710 O GLU A 45 -5.378 0.379 -2.994 1.00 0.00 O ATOM 711 CB GLU A 45 -6.461 3.462 -4.008 1.00 0.00 C ATOM 712 CG GLU A 45 -7.543 4.447 -3.598 1.00 0.00 C ATOM 713 CD GLU A 45 -8.378 4.917 -4.772 1.00 0.00 C ATOM 714 OE1 GLU A 45 -7.946 5.858 -5.470 1.00 0.00 O ATOM 715 OE2 GLU A 45 -9.466 4.345 -4.994 1.00 0.00 O ATOM 0 H GLU A 45 -4.580 4.415 -2.644 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.597 2.389 -2.150 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -5.688 3.995 -4.562 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -6.890 2.726 -4.688 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.193 3.980 -2.858 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -7.081 5.309 -3.117 1.00 0.00 H new ATOM 722 N SER A 46 -4.012 1.761 -4.130 1.00 0.00 N ATOM 723 CA SER A 46 -3.196 0.681 -4.674 1.00 0.00 C ATOM 724 C SER A 46 -2.434 -0.032 -3.563 1.00 0.00 C ATOM 725 O SER A 46 -2.136 -1.223 -3.666 1.00 0.00 O ATOM 726 CB SER A 46 -2.216 1.225 -5.715 1.00 0.00 C ATOM 727 OG SER A 46 -2.743 2.371 -6.362 1.00 0.00 O ATOM 0 H SER A 46 -3.722 2.696 -4.417 1.00 0.00 H new ATOM 0 HA SER A 46 -3.860 -0.037 -5.155 1.00 0.00 H new ATOM 0 HB2 SER A 46 -1.272 1.478 -5.233 1.00 0.00 H new ATOM 0 HB3 SER A 46 -2.000 0.453 -6.454 1.00 0.00 H new ATOM 0 HG SER A 46 -2.274 2.512 -7.211 1.00 0.00 H new ATOM 733 N ALA A 47 -2.123 0.704 -2.501 1.00 0.00 N ATOM 734 CA ALA A 47 -1.395 0.145 -1.364 1.00 0.00 C ATOM 735 C ALA A 47 -1.998 -1.183 -0.913 1.00 0.00 C ATOM 736 O ALA A 47 -1.339 -2.222 -0.955 1.00 0.00 O ATOM 737 CB ALA A 47 -1.386 1.138 -0.211 1.00 0.00 C ATOM 0 H ALA A 47 -2.363 1.690 -2.403 1.00 0.00 H new ATOM 0 HA ALA A 47 -0.370 -0.046 -1.682 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -0.841 0.712 0.632 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -0.900 2.060 -0.529 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -2.411 1.354 0.091 1.00 0.00 H new ATOM 743 N GLN A 48 -3.254 -1.141 -0.478 1.00 0.00 N ATOM 744 CA GLN A 48 -3.947 -2.335 -0.017 1.00 0.00 C ATOM 745 C GLN A 48 -3.995 -3.401 -1.112 1.00 0.00 C ATOM 746 O GLN A 48 -4.054 -4.597 -0.824 1.00 0.00 O ATOM 747 CB GLN A 48 -5.359 -1.958 0.453 1.00 0.00 C ATOM 748 CG GLN A 48 -6.484 -2.415 -0.467 1.00 0.00 C ATOM 749 CD GLN A 48 -6.863 -3.867 -0.249 1.00 0.00 C ATOM 750 OE1 GLN A 48 -7.255 -4.260 0.849 1.00 0.00 O ATOM 751 NE2 GLN A 48 -6.747 -4.672 -1.299 1.00 0.00 N ATOM 0 H GLN A 48 -3.813 -0.289 -0.436 1.00 0.00 H new ATOM 0 HA GLN A 48 -3.398 -2.761 0.823 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -5.523 -2.384 1.443 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -5.414 -0.875 0.560 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -7.360 -1.787 -0.304 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -6.180 -2.275 -1.504 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -6.418 -4.303 -2.191 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -6.987 -5.660 -1.213 1.00 0.00 H new ATOM 760 N ARG A 49 -3.972 -2.961 -2.365 1.00 0.00 N ATOM 761 CA ARG A 49 -4.012 -3.877 -3.499 1.00 0.00 C ATOM 762 C ARG A 49 -2.728 -4.695 -3.588 1.00 0.00 C ATOM 763 O ARG A 49 -2.735 -5.828 -4.066 1.00 0.00 O ATOM 764 CB ARG A 49 -4.232 -3.102 -4.801 1.00 0.00 C ATOM 765 CG ARG A 49 -5.650 -3.204 -5.339 1.00 0.00 C ATOM 766 CD ARG A 49 -5.883 -2.231 -6.484 1.00 0.00 C ATOM 767 NE ARG A 49 -7.237 -1.684 -6.471 1.00 0.00 N ATOM 768 CZ ARG A 49 -8.310 -2.349 -6.894 1.00 0.00 C ATOM 769 NH1 ARG A 49 -8.192 -3.584 -7.366 1.00 0.00 N ATOM 770 NH2 ARG A 49 -9.506 -1.777 -6.845 1.00 0.00 N ATOM 0 H ARG A 49 -3.926 -1.975 -2.621 1.00 0.00 H new ATOM 0 HA ARG A 49 -4.845 -4.563 -3.348 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -3.990 -2.052 -4.634 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -3.539 -3.473 -5.556 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -5.838 -4.222 -5.681 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -6.360 -3.001 -4.537 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -5.162 -1.416 -6.419 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -5.706 -2.738 -7.432 1.00 0.00 H new ATOM 0 HE ARG A 49 -7.368 -0.736 -6.117 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -7.275 -4.029 -7.406 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -9.018 -4.088 -7.688 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -9.603 -0.828 -6.483 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -10.328 -2.286 -7.169 1.00 0.00 H new ATOM 784 N TRP A 50 -1.625 -4.111 -3.129 1.00 0.00 N ATOM 785 CA TRP A 50 -0.333 -4.787 -3.162 1.00 0.00 C ATOM 786 C TRP A 50 -0.238 -5.843 -2.066 1.00 0.00 C ATOM 787 O TRP A 50 -0.015 -7.021 -2.343 1.00 0.00 O ATOM 788 CB TRP A 50 0.801 -3.773 -3.009 1.00 0.00 C ATOM 789 CG TRP A 50 2.134 -4.305 -3.440 1.00 0.00 C ATOM 790 CD1 TRP A 50 2.967 -5.109 -2.718 1.00 0.00 C ATOM 791 CD2 TRP A 50 2.787 -4.068 -4.692 1.00 0.00 C ATOM 792 NE1 TRP A 50 4.100 -5.388 -3.446 1.00 0.00 N ATOM 793 CE2 TRP A 50 4.012 -4.760 -4.661 1.00 0.00 C ATOM 794 CE3 TRP A 50 2.453 -3.340 -5.838 1.00 0.00 C ATOM 795 CZ2 TRP A 50 4.903 -4.745 -5.730 1.00 0.00 C ATOM 796 CZ3 TRP A 50 3.340 -3.324 -6.898 1.00 0.00 C ATOM 797 CH2 TRP A 50 4.552 -4.023 -6.838 1.00 0.00 C ATOM 0 H TRP A 50 -1.600 -3.172 -2.730 1.00 0.00 H new ATOM 0 HA TRP A 50 -0.239 -5.285 -4.127 1.00 0.00 H new ATOM 0 HB2 TRP A 50 0.566 -2.884 -3.594 1.00 0.00 H new ATOM 0 HB3 TRP A 50 0.862 -3.461 -1.966 1.00 0.00 H new ATOM 0 HD1 TRP A 50 2.766 -5.473 -1.721 1.00 0.00 H new ATOM 0 HE1 TRP A 50 4.879 -5.968 -3.133 1.00 0.00 H new ATOM 0 HE3 TRP A 50 1.519 -2.800 -5.894 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 5.838 -5.284 -5.687 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 3.094 -2.763 -7.788 1.00 0.00 H new ATOM 0 HH2 TRP A 50 5.223 -3.992 -7.683 1.00 0.00 H new ATOM 808 N ALA A 51 -0.407 -5.413 -0.819 1.00 0.00 N ATOM 809 CA ALA A 51 -0.337 -6.323 0.318 1.00 0.00 C ATOM 810 C ALA A 51 -1.373 -7.436 0.200 1.00 0.00 C ATOM 811 O ALA A 51 -1.055 -8.614 0.363 1.00 0.00 O ATOM 812 CB ALA A 51 -0.528 -5.558 1.618 1.00 0.00 C ATOM 0 H ALA A 51 -0.593 -4.441 -0.571 1.00 0.00 H new ATOM 0 HA ALA A 51 0.651 -6.783 0.321 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -0.473 -6.250 2.459 1.00 0.00 H new ATOM 0 HB2 ALA A 51 0.255 -4.806 1.716 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -1.502 -5.069 1.613 1.00 0.00 H new ATOM 818 N ASN A 52 -2.614 -7.056 -0.086 1.00 0.00 N ATOM 819 CA ASN A 52 -3.696 -8.023 -0.227 1.00 0.00 C ATOM 820 C ASN A 52 -3.401 -9.015 -1.347 1.00 0.00 C ATOM 821 O ASN A 52 -3.833 -10.166 -1.299 1.00 0.00 O ATOM 822 CB ASN A 52 -5.018 -7.304 -0.501 1.00 0.00 C ATOM 823 CG ASN A 52 -6.223 -8.150 -0.137 1.00 0.00 C ATOM 824 OD1 ASN A 52 -7.053 -8.468 -0.988 1.00 0.00 O ATOM 825 ND2 ASN A 52 -6.323 -8.521 1.134 1.00 0.00 N ATOM 0 H ASN A 52 -2.895 -6.085 -0.225 1.00 0.00 H new ATOM 0 HA ASN A 52 -3.778 -8.576 0.709 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -5.046 -6.373 0.066 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -5.071 -7.036 -1.556 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -7.111 -9.092 1.438 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -5.611 -8.235 1.806 1.00 0.00 H new ATOM 832 N GLN A 53 -2.664 -8.561 -2.356 1.00 0.00 N ATOM 833 CA GLN A 53 -2.315 -9.409 -3.491 1.00 0.00 C ATOM 834 C GLN A 53 -1.524 -10.633 -3.036 1.00 0.00 C ATOM 835 O GLN A 53 -1.760 -11.746 -3.504 1.00 0.00 O ATOM 836 CB GLN A 53 -1.505 -8.613 -4.518 1.00 0.00 C ATOM 837 CG GLN A 53 -2.161 -8.546 -5.888 1.00 0.00 C ATOM 838 CD GLN A 53 -2.372 -9.917 -6.502 1.00 0.00 C ATOM 839 OE1 GLN A 53 -1.591 -10.840 -6.272 1.00 0.00 O ATOM 840 NE2 GLN A 53 -3.432 -10.055 -7.289 1.00 0.00 N ATOM 0 H GLN A 53 -2.297 -7.611 -2.411 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.240 -9.752 -3.955 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -1.356 -7.600 -4.145 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -0.518 -9.064 -4.618 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -3.122 -8.039 -5.802 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -1.542 -7.945 -6.554 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -4.053 -9.262 -7.452 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -3.626 -10.954 -7.731 1.00 0.00 H new ATOM 849 N ILE A 54 -0.582 -10.418 -2.122 1.00 0.00 N ATOM 850 CA ILE A 54 0.243 -11.495 -1.607 1.00 0.00 C ATOM 851 C ILE A 54 -0.585 -12.478 -0.785 1.00 0.00 C ATOM 852 O ILE A 54 -0.643 -13.668 -1.094 1.00 0.00 O ATOM 853 CB ILE A 54 1.385 -10.941 -0.735 1.00 0.00 C ATOM 854 CG1 ILE A 54 2.152 -9.850 -1.487 1.00 0.00 C ATOM 855 CG2 ILE A 54 2.320 -12.060 -0.319 1.00 0.00 C ATOM 856 CD1 ILE A 54 2.890 -10.358 -2.706 1.00 0.00 C ATOM 0 H ILE A 54 -0.374 -9.502 -1.724 1.00 0.00 H new ATOM 0 HA ILE A 54 0.666 -12.018 -2.465 1.00 0.00 H new ATOM 0 HB ILE A 54 0.954 -10.499 0.163 1.00 0.00 H new ATOM 0 HG12 ILE A 54 1.453 -9.072 -1.794 1.00 0.00 H new ATOM 0 HG13 ILE A 54 2.867 -9.386 -0.807 1.00 0.00 H new ATOM 0 HG21 ILE A 54 3.122 -11.654 0.297 1.00 0.00 H new ATOM 0 HG22 ILE A 54 1.765 -12.804 0.252 1.00 0.00 H new ATOM 0 HG23 ILE A 54 2.745 -12.528 -1.207 1.00 0.00 H new ATOM 0 HD11 ILE A 54 3.410 -9.530 -3.188 1.00 0.00 H new ATOM 0 HD12 ILE A 54 3.614 -11.115 -2.404 1.00 0.00 H new ATOM 0 HD13 ILE A 54 2.178 -10.796 -3.406 1.00 0.00 H new ATOM 868 N ARG A 55 -1.221 -11.972 0.266 1.00 0.00 N ATOM 869 CA ARG A 55 -2.045 -12.804 1.137 1.00 0.00 C ATOM 870 C ARG A 55 -3.152 -13.502 0.348 1.00 0.00 C ATOM 871 O ARG A 55 -3.671 -14.534 0.774 1.00 0.00 O ATOM 872 CB ARG A 55 -2.653 -11.955 2.257 1.00 0.00 C ATOM 873 CG ARG A 55 -2.444 -12.541 3.644 1.00 0.00 C ATOM 874 CD ARG A 55 -3.545 -13.523 4.008 1.00 0.00 C ATOM 875 NE ARG A 55 -4.487 -12.957 4.971 1.00 0.00 N ATOM 876 CZ ARG A 55 -4.235 -12.838 6.273 1.00 0.00 C ATOM 877 NH1 ARG A 55 -3.073 -13.243 6.770 1.00 0.00 N ATOM 878 NH2 ARG A 55 -5.146 -12.312 7.079 1.00 0.00 N ATOM 0 H ARG A 55 -1.182 -10.989 0.536 1.00 0.00 H new ATOM 0 HA ARG A 55 -1.406 -13.571 1.575 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -2.216 -10.957 2.223 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -3.722 -11.841 2.077 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -1.478 -13.045 3.685 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -2.415 -11.737 4.379 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -4.082 -13.817 3.106 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -3.101 -14.428 4.424 1.00 0.00 H new ATOM 0 HE ARG A 55 -5.391 -12.634 4.626 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -2.368 -13.648 6.154 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -2.885 -13.150 7.768 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -6.040 -11.998 6.702 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -4.953 -12.221 8.076 1.00 0.00 H new