USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 370 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 35 ASN : amide:sc= -2.21 K(o=-2.2,f=-8.3!) USER MOD Set 1.2: A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.274 K(o=-0.27,f=-2.5!) USER MOD Single : A 13 LYS NZ :NH3+ 134:sc= -0.384 (180deg=-1.07) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 76:sc= 0.992 USER MOD Single : A 46 LYS NZ :NH3+ -123:sc= -0.245 (180deg=-2.02!) USER MOD Single : A 51 THR OG1 : rot 83:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 3.494 4.896 1.147 1.00 0.00 N ATOM 146 CA LEU A 9 4.212 3.793 0.522 1.00 0.00 C ATOM 147 C LEU A 9 4.950 2.951 1.562 1.00 0.00 C ATOM 148 O LEU A 9 4.854 1.723 1.566 1.00 0.00 O ATOM 149 CB LEU A 9 5.202 4.344 -0.512 1.00 0.00 C ATOM 150 CG LEU A 9 6.289 3.378 -0.976 1.00 0.00 C ATOM 151 CD1 LEU A 9 5.685 2.021 -1.269 1.00 0.00 C ATOM 152 CD2 LEU A 9 7.002 3.929 -2.202 1.00 0.00 C ATOM 0 HA LEU A 9 3.487 3.148 0.025 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.639 4.674 -1.385 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.683 5.227 -0.091 1.00 0.00 H new ATOM 0 HG LEU A 9 7.025 3.265 -0.180 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.468 1.338 -1.599 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.218 1.628 -0.366 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.934 2.119 -2.053 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.774 3.228 -2.520 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.283 4.068 -3.009 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.461 4.887 -1.956 1.00 0.00 H new ATOM 164 N LYS A 10 5.691 3.620 2.435 1.00 0.00 N ATOM 165 CA LYS A 10 6.456 2.944 3.478 1.00 0.00 C ATOM 166 C LYS A 10 5.554 2.089 4.360 1.00 0.00 C ATOM 167 O LYS A 10 5.946 1.007 4.799 1.00 0.00 O ATOM 168 CB LYS A 10 7.201 3.968 4.336 1.00 0.00 C ATOM 169 CG LYS A 10 8.281 4.725 3.579 1.00 0.00 C ATOM 170 CD LYS A 10 8.856 5.858 4.415 1.00 0.00 C ATOM 171 CE LYS A 10 9.659 5.332 5.596 1.00 0.00 C ATOM 172 NZ LYS A 10 9.225 5.948 6.880 1.00 0.00 N ATOM 0 H LYS A 10 5.780 4.636 2.442 1.00 0.00 H new ATOM 0 HA LYS A 10 7.177 2.288 2.990 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.483 4.682 4.740 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.654 3.457 5.185 1.00 0.00 H new ATOM 0 HG2 LYS A 10 9.079 4.038 3.297 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.865 5.127 2.655 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.494 6.484 3.791 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.046 6.490 4.778 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.548 4.249 5.657 1.00 0.00 H new ATOM 0 HE3 LYS A 10 10.718 5.536 5.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.796 5.564 7.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.354 6.979 6.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.221 5.732 7.047 1.00 0.00 H new ATOM 186 N GLN A 11 4.347 2.578 4.620 1.00 0.00 N ATOM 187 CA GLN A 11 3.398 1.853 5.455 1.00 0.00 C ATOM 188 C GLN A 11 2.611 0.840 4.636 1.00 0.00 C ATOM 189 O GLN A 11 2.344 -0.271 5.095 1.00 0.00 O ATOM 190 CB GLN A 11 2.442 2.830 6.143 1.00 0.00 C ATOM 191 CG GLN A 11 2.166 2.488 7.598 1.00 0.00 C ATOM 192 CD GLN A 11 2.008 3.721 8.465 1.00 0.00 C ATOM 193 OE1 GLN A 11 2.460 4.807 8.101 1.00 0.00 O ATOM 194 NE2 GLN A 11 1.364 3.555 9.611 1.00 0.00 N ATOM 0 H GLN A 11 4.004 3.471 4.266 1.00 0.00 H new ATOM 0 HA GLN A 11 3.962 1.312 6.215 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.861 3.835 6.088 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.499 2.847 5.597 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.260 1.886 7.660 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.982 1.878 7.985 1.00 0.00 H new ATOM 0 HE21 GLN A 11 1.008 2.634 9.867 1.00 0.00 H new ATOM 0 HE22 GLN A 11 1.224 4.348 10.237 1.00 0.00 H new ATOM 203 N ALA A 12 2.245 1.225 3.420 1.00 0.00 N ATOM 204 CA ALA A 12 1.495 0.349 2.534 1.00 0.00 C ATOM 205 C ALA A 12 2.219 -0.976 2.352 1.00 0.00 C ATOM 206 O ALA A 12 1.592 -2.035 2.292 1.00 0.00 O ATOM 207 CB ALA A 12 1.269 1.022 1.188 1.00 0.00 C ATOM 0 H ALA A 12 2.457 2.141 3.025 1.00 0.00 H new ATOM 0 HA ALA A 12 0.525 0.149 2.988 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.706 0.353 0.537 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.708 1.945 1.332 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.231 1.251 0.729 1.00 0.00 H new ATOM 213 N LYS A 13 3.543 -0.915 2.273 1.00 0.00 N ATOM 214 CA LYS A 13 4.344 -2.119 2.107 1.00 0.00 C ATOM 215 C LYS A 13 4.629 -2.769 3.457 1.00 0.00 C ATOM 216 O LYS A 13 4.655 -3.992 3.568 1.00 0.00 O ATOM 217 CB LYS A 13 5.638 -1.814 1.333 1.00 0.00 C ATOM 218 CG LYS A 13 6.862 -1.498 2.182 1.00 0.00 C ATOM 219 CD LYS A 13 7.197 -0.022 2.100 1.00 0.00 C ATOM 220 CE LYS A 13 8.582 0.271 2.652 1.00 0.00 C ATOM 221 NZ LYS A 13 9.239 1.398 1.934 1.00 0.00 N ATOM 0 H LYS A 13 4.081 -0.050 2.321 1.00 0.00 H new ATOM 0 HA LYS A 13 3.774 -2.834 1.515 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.870 -2.670 0.700 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.451 -0.969 0.670 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.675 -1.778 3.219 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.712 -2.089 1.841 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.142 0.307 1.062 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.455 0.551 2.656 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.507 0.511 3.713 1.00 0.00 H new ATOM 0 HE3 LYS A 13 9.202 -0.622 2.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.661 2.051 2.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 9.983 1.026 1.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.532 1.906 1.364 1.00 0.00 H new ATOM 235 N GLU A 14 4.819 -1.944 4.486 1.00 0.00 N ATOM 236 CA GLU A 14 5.079 -2.458 5.828 1.00 0.00 C ATOM 237 C GLU A 14 3.908 -3.317 6.282 1.00 0.00 C ATOM 238 O GLU A 14 4.084 -4.466 6.699 1.00 0.00 O ATOM 239 CB GLU A 14 5.301 -1.305 6.811 1.00 0.00 C ATOM 240 CG GLU A 14 6.725 -0.772 6.812 1.00 0.00 C ATOM 241 CD GLU A 14 7.511 -1.209 8.033 1.00 0.00 C ATOM 242 OE1 GLU A 14 7.250 -2.321 8.538 1.00 0.00 O ATOM 243 OE2 GLU A 14 8.386 -0.442 8.481 1.00 0.00 O ATOM 0 H GLU A 14 4.798 -0.927 4.417 1.00 0.00 H new ATOM 0 HA GLU A 14 5.983 -3.067 5.804 1.00 0.00 H new ATOM 0 HB2 GLU A 14 4.618 -0.492 6.565 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.047 -1.642 7.816 1.00 0.00 H new ATOM 0 HG2 GLU A 14 7.238 -1.114 5.913 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.701 0.317 6.770 1.00 0.00 H new ATOM 250 N GLU A 15 2.705 -2.766 6.157 1.00 0.00 N ATOM 251 CA GLU A 15 1.502 -3.495 6.514 1.00 0.00 C ATOM 252 C GLU A 15 1.353 -4.681 5.578 1.00 0.00 C ATOM 253 O GLU A 15 0.843 -5.735 5.961 1.00 0.00 O ATOM 254 CB GLU A 15 0.274 -2.595 6.411 1.00 0.00 C ATOM 255 CG GLU A 15 -0.994 -3.241 6.945 1.00 0.00 C ATOM 256 CD GLU A 15 -2.157 -2.270 7.018 1.00 0.00 C ATOM 257 OE1 GLU A 15 -1.908 -1.047 7.072 1.00 0.00 O ATOM 258 OE2 GLU A 15 -3.317 -2.733 7.023 1.00 0.00 O ATOM 0 H GLU A 15 2.542 -1.820 5.812 1.00 0.00 H new ATOM 0 HA GLU A 15 1.584 -3.840 7.545 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.462 -1.672 6.960 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.121 -2.320 5.368 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.266 -4.081 6.306 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.801 -3.646 7.938 1.00 0.00 H new ATOM 265 N ALA A 16 1.821 -4.499 4.346 1.00 0.00 N ATOM 266 CA ALA A 16 1.762 -5.549 3.352 1.00 0.00 C ATOM 267 C ALA A 16 2.639 -6.719 3.772 1.00 0.00 C ATOM 268 O ALA A 16 2.271 -7.879 3.586 1.00 0.00 O ATOM 269 CB ALA A 16 2.180 -5.020 1.990 1.00 0.00 C ATOM 0 H ALA A 16 2.244 -3.631 4.019 1.00 0.00 H new ATOM 0 HA ALA A 16 0.733 -5.900 3.275 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.129 -5.824 1.256 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.510 -4.214 1.692 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.201 -4.642 2.044 1.00 0.00 H new ATOM 275 N ILE A 17 3.790 -6.411 4.372 1.00 0.00 N ATOM 276 CA ILE A 17 4.691 -7.453 4.847 1.00 0.00 C ATOM 277 C ILE A 17 3.942 -8.330 5.838 1.00 0.00 C ATOM 278 O ILE A 17 3.971 -9.556 5.755 1.00 0.00 O ATOM 279 CB ILE A 17 5.953 -6.871 5.526 1.00 0.00 C ATOM 280 CG1 ILE A 17 6.770 -6.037 4.536 1.00 0.00 C ATOM 281 CG2 ILE A 17 6.810 -7.987 6.109 1.00 0.00 C ATOM 282 CD1 ILE A 17 6.993 -6.717 3.202 1.00 0.00 C ATOM 0 H ILE A 17 4.115 -5.458 4.538 1.00 0.00 H new ATOM 0 HA ILE A 17 5.023 -8.033 3.986 1.00 0.00 H new ATOM 0 HB ILE A 17 5.629 -6.220 6.338 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.261 -5.088 4.369 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.738 -5.806 4.982 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.693 -7.558 6.582 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.233 -8.539 6.851 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.118 -8.663 5.312 1.00 0.00 H new ATOM 0 HD11 ILE A 17 7.579 -6.065 2.555 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.530 -7.653 3.356 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.031 -6.923 2.733 1.00 0.00 H new ATOM 294 N LYS A 18 3.237 -7.675 6.756 1.00 0.00 N ATOM 295 CA LYS A 18 2.438 -8.377 7.748 1.00 0.00 C ATOM 296 C LYS A 18 1.339 -9.176 7.045 1.00 0.00 C ATOM 297 O LYS A 18 0.944 -10.249 7.501 1.00 0.00 O ATOM 298 CB LYS A 18 1.869 -7.378 8.773 1.00 0.00 C ATOM 299 CG LYS A 18 0.355 -7.226 8.758 1.00 0.00 C ATOM 300 CD LYS A 18 -0.159 -6.657 10.071 1.00 0.00 C ATOM 301 CE LYS A 18 -0.081 -7.682 11.191 1.00 0.00 C ATOM 302 NZ LYS A 18 -0.663 -7.164 12.459 1.00 0.00 N ATOM 0 H LYS A 18 3.205 -6.658 6.831 1.00 0.00 H new ATOM 0 HA LYS A 18 3.061 -9.082 8.299 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.177 -7.691 9.771 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.318 -6.401 8.592 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.062 -6.572 7.937 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.108 -8.196 8.574 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.425 -5.777 10.341 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.191 -6.329 9.947 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.610 -8.587 10.892 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.960 -7.961 11.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.590 -7.893 13.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.143 -6.315 12.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.663 -6.922 12.309 1.00 0.00 H new ATOM 316 N GLU A 19 0.864 -8.643 5.920 1.00 0.00 N ATOM 317 CA GLU A 19 -0.174 -9.296 5.131 1.00 0.00 C ATOM 318 C GLU A 19 0.326 -10.629 4.587 1.00 0.00 C ATOM 319 O GLU A 19 -0.314 -11.664 4.764 1.00 0.00 O ATOM 320 CB GLU A 19 -0.597 -8.386 3.973 1.00 0.00 C ATOM 321 CG GLU A 19 -2.040 -7.914 4.049 1.00 0.00 C ATOM 322 CD GLU A 19 -2.287 -6.976 5.215 1.00 0.00 C ATOM 323 OE1 GLU A 19 -2.314 -7.457 6.367 1.00 0.00 O ATOM 324 OE2 GLU A 19 -2.455 -5.762 4.974 1.00 0.00 O ATOM 0 H GLU A 19 1.185 -7.755 5.535 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.034 -9.484 5.774 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.058 -7.515 3.952 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.449 -8.919 3.034 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.302 -7.409 3.119 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.697 -8.779 4.138 1.00 0.00 H new ATOM 331 N LEU A 20 1.478 -10.594 3.924 1.00 0.00 N ATOM 332 CA LEU A 20 2.064 -11.801 3.357 1.00 0.00 C ATOM 333 C LEU A 20 2.590 -12.713 4.460 1.00 0.00 C ATOM 334 O LEU A 20 2.529 -13.936 4.345 1.00 0.00 O ATOM 335 CB LEU A 20 3.191 -11.446 2.382 1.00 0.00 C ATOM 336 CG LEU A 20 3.326 -12.380 1.174 1.00 0.00 C ATOM 337 CD1 LEU A 20 2.813 -11.703 -0.085 1.00 0.00 C ATOM 338 CD2 LEU A 20 4.773 -12.816 0.997 1.00 0.00 C ATOM 0 H LEU A 20 2.022 -9.745 3.767 1.00 0.00 H new ATOM 0 HA LEU A 20 1.285 -12.332 2.810 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.030 -10.431 2.020 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.135 -11.444 2.927 1.00 0.00 H new ATOM 0 HG LEU A 20 2.720 -13.267 1.356 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.917 -12.382 -0.931 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.762 -11.443 0.044 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.391 -10.798 -0.273 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.851 -13.479 0.135 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.400 -11.939 0.838 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.106 -13.343 1.891 1.00 0.00 H new ATOM 350 N VAL A 21 3.090 -12.112 5.536 1.00 0.00 N ATOM 351 CA VAL A 21 3.604 -12.883 6.662 1.00 0.00 C ATOM 352 C VAL A 21 2.482 -13.684 7.301 1.00 0.00 C ATOM 353 O VAL A 21 2.703 -14.776 7.823 1.00 0.00 O ATOM 354 CB VAL A 21 4.265 -11.976 7.724 1.00 0.00 C ATOM 355 CG1 VAL A 21 4.633 -12.771 8.969 1.00 0.00 C ATOM 356 CG2 VAL A 21 5.494 -11.290 7.147 1.00 0.00 C ATOM 0 H VAL A 21 3.150 -11.100 5.651 1.00 0.00 H new ATOM 0 HA VAL A 21 4.366 -13.560 6.276 1.00 0.00 H new ATOM 0 HB VAL A 21 3.543 -11.212 8.013 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.096 -12.108 9.700 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.733 -13.212 9.398 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.333 -13.562 8.702 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.947 -10.655 7.908 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.214 -12.043 6.827 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.202 -10.680 6.292 1.00 0.00 H new ATOM 366 N ASP A 22 1.275 -13.139 7.241 1.00 0.00 N ATOM 367 CA ASP A 22 0.118 -13.812 7.803 1.00 0.00 C ATOM 368 C ASP A 22 -0.491 -14.761 6.776 1.00 0.00 C ATOM 369 O ASP A 22 -0.937 -15.856 7.119 1.00 0.00 O ATOM 370 CB ASP A 22 -0.924 -12.793 8.270 1.00 0.00 C ATOM 371 CG ASP A 22 -0.883 -12.572 9.769 1.00 0.00 C ATOM 372 OD1 ASP A 22 -1.416 -13.425 10.509 1.00 0.00 O ATOM 373 OD2 ASP A 22 -0.317 -11.546 10.203 1.00 0.00 O ATOM 0 H ASP A 22 1.074 -12.236 6.810 1.00 0.00 H new ATOM 0 HA ASP A 22 0.442 -14.392 8.667 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.755 -11.844 7.761 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.918 -13.136 7.983 1.00 0.00 H new ATOM 378 N ALA A 23 -0.498 -14.340 5.512 1.00 0.00 N ATOM 379 CA ALA A 23 -1.047 -15.165 4.442 1.00 0.00 C ATOM 380 C ALA A 23 -0.071 -16.273 4.041 1.00 0.00 C ATOM 381 O ALA A 23 -0.456 -17.241 3.385 1.00 0.00 O ATOM 382 CB ALA A 23 -1.392 -14.304 3.237 1.00 0.00 C ATOM 0 H ALA A 23 -0.132 -13.438 5.207 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.957 -15.636 4.813 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.801 -14.933 2.446 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.131 -13.556 3.524 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.492 -13.806 2.876 1.00 0.00 H new ATOM 388 N GLY A 24 1.188 -16.132 4.461 1.00 0.00 N ATOM 389 CA GLY A 24 2.209 -17.126 4.159 1.00 0.00 C ATOM 390 C GLY A 24 2.129 -17.688 2.748 1.00 0.00 C ATOM 391 O GLY A 24 1.458 -18.694 2.515 1.00 0.00 O ATOM 0 H GLY A 24 1.520 -15.339 5.010 1.00 0.00 H new ATOM 0 HA2 GLY A 24 3.192 -16.678 4.305 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.124 -17.947 4.871 1.00 0.00 H new ATOM 395 N ILE A 25 2.827 -17.052 1.806 1.00 0.00 N ATOM 396 CA ILE A 25 2.841 -17.515 0.418 1.00 0.00 C ATOM 397 C ILE A 25 4.012 -16.904 -0.356 1.00 0.00 C ATOM 398 O ILE A 25 4.924 -16.330 0.238 1.00 0.00 O ATOM 399 CB ILE A 25 1.511 -17.217 -0.328 1.00 0.00 C ATOM 400 CG1 ILE A 25 0.579 -16.328 0.504 1.00 0.00 C ATOM 401 CG2 ILE A 25 0.809 -18.519 -0.684 1.00 0.00 C ATOM 402 CD1 ILE A 25 1.170 -14.983 0.854 1.00 0.00 C ATOM 0 H ILE A 25 3.388 -16.218 1.978 1.00 0.00 H new ATOM 0 HA ILE A 25 2.961 -18.597 0.462 1.00 0.00 H new ATOM 0 HB ILE A 25 1.758 -16.675 -1.241 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.349 -16.174 -0.047 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.320 -16.851 1.425 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.122 -18.299 -1.206 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.454 -19.116 -1.328 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.591 -19.076 0.227 1.00 0.00 H new ATOM 0 HD11 ILE A 25 0.452 -14.412 1.443 1.00 0.00 H new ATOM 0 HD12 ILE A 25 2.082 -15.126 1.433 1.00 0.00 H new ATOM 0 HD13 ILE A 25 1.403 -14.439 -0.061 1.00 0.00 H new ATOM 414 N ALA A 26 3.983 -17.049 -1.687 1.00 0.00 N ATOM 415 CA ALA A 26 5.039 -16.536 -2.564 1.00 0.00 C ATOM 416 C ALA A 26 5.649 -15.239 -2.042 1.00 0.00 C ATOM 417 O ALA A 26 5.124 -14.152 -2.286 1.00 0.00 O ATOM 418 CB ALA A 26 4.504 -16.323 -3.974 1.00 0.00 C ATOM 0 H ALA A 26 3.229 -17.524 -2.183 1.00 0.00 H new ATOM 0 HA ALA A 26 5.828 -17.288 -2.582 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.301 -15.942 -4.612 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.142 -17.271 -4.373 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.685 -15.604 -3.948 1.00 0.00 H new ATOM 424 N GLU A 27 6.763 -15.363 -1.333 1.00 0.00 N ATOM 425 CA GLU A 27 7.451 -14.199 -0.788 1.00 0.00 C ATOM 426 C GLU A 27 7.793 -13.211 -1.900 1.00 0.00 C ATOM 427 O GLU A 27 7.924 -12.012 -1.661 1.00 0.00 O ATOM 428 CB GLU A 27 8.723 -14.628 -0.053 1.00 0.00 C ATOM 429 CG GLU A 27 9.079 -13.732 1.123 1.00 0.00 C ATOM 430 CD GLU A 27 10.371 -12.968 0.904 1.00 0.00 C ATOM 431 OE1 GLU A 27 10.576 -12.456 -0.217 1.00 0.00 O ATOM 432 OE2 GLU A 27 11.178 -12.881 1.854 1.00 0.00 O ATOM 0 H GLU A 27 7.209 -16.256 -1.122 1.00 0.00 H new ATOM 0 HA GLU A 27 6.786 -13.707 -0.078 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.599 -15.650 0.305 1.00 0.00 H new ATOM 0 HB3 GLU A 27 9.555 -14.636 -0.758 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.268 -13.025 1.295 1.00 0.00 H new ATOM 0 HG3 GLU A 27 9.169 -14.339 2.024 1.00 0.00 H new ATOM 439 N LYS A 28 7.927 -13.731 -3.115 1.00 0.00 N ATOM 440 CA LYS A 28 8.241 -12.910 -4.286 1.00 0.00 C ATOM 441 C LYS A 28 7.385 -11.642 -4.309 1.00 0.00 C ATOM 442 O LYS A 28 7.890 -10.534 -4.536 1.00 0.00 O ATOM 443 CB LYS A 28 8.023 -13.743 -5.565 1.00 0.00 C ATOM 444 CG LYS A 28 7.743 -12.932 -6.823 1.00 0.00 C ATOM 445 CD LYS A 28 8.902 -13.013 -7.804 1.00 0.00 C ATOM 446 CE LYS A 28 8.779 -14.224 -8.714 1.00 0.00 C ATOM 447 NZ LYS A 28 10.097 -14.879 -8.947 1.00 0.00 N ATOM 0 H LYS A 28 7.823 -14.725 -3.319 1.00 0.00 H new ATOM 0 HA LYS A 28 9.285 -12.600 -4.235 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.908 -14.356 -5.736 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.190 -14.425 -5.398 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.834 -13.299 -7.300 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.564 -11.891 -6.554 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.934 -12.105 -8.407 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.842 -13.064 -7.255 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.090 -14.943 -8.271 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.351 -13.919 -9.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.971 -15.700 -9.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 10.748 -14.201 -9.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 10.494 -15.193 -8.039 1.00 0.00 H new ATOM 461 N TYR A 29 6.091 -11.805 -4.067 1.00 0.00 N ATOM 462 CA TYR A 29 5.187 -10.668 -4.061 1.00 0.00 C ATOM 463 C TYR A 29 5.547 -9.714 -2.928 1.00 0.00 C ATOM 464 O TYR A 29 5.377 -8.496 -3.038 1.00 0.00 O ATOM 465 CB TYR A 29 3.737 -11.127 -3.953 1.00 0.00 C ATOM 466 CG TYR A 29 3.027 -11.168 -5.290 1.00 0.00 C ATOM 467 CD1 TYR A 29 3.177 -12.253 -6.146 1.00 0.00 C ATOM 468 CD2 TYR A 29 2.210 -10.121 -5.697 1.00 0.00 C ATOM 469 CE1 TYR A 29 2.533 -12.293 -7.368 1.00 0.00 C ATOM 470 CE2 TYR A 29 1.561 -10.155 -6.917 1.00 0.00 C ATOM 471 CZ TYR A 29 1.727 -11.241 -7.748 1.00 0.00 C ATOM 472 OH TYR A 29 1.084 -11.277 -8.963 1.00 0.00 O ATOM 0 H TYR A 29 5.650 -12.704 -3.874 1.00 0.00 H new ATOM 0 HA TYR A 29 5.295 -10.134 -5.005 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.709 -12.119 -3.502 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.199 -10.457 -3.283 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.808 -13.079 -5.851 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.080 -9.266 -5.050 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.660 -13.143 -8.022 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.927 -9.334 -7.217 1.00 0.00 H new ATOM 0 HH TYR A 29 0.555 -10.460 -9.078 1.00 0.00 H new ATOM 482 N ILE A 30 6.085 -10.272 -1.849 1.00 0.00 N ATOM 483 CA ILE A 30 6.507 -9.464 -0.718 1.00 0.00 C ATOM 484 C ILE A 30 7.609 -8.506 -1.162 1.00 0.00 C ATOM 485 O ILE A 30 7.789 -7.436 -0.583 1.00 0.00 O ATOM 486 CB ILE A 30 6.995 -10.343 0.464 1.00 0.00 C ATOM 487 CG1 ILE A 30 6.357 -9.868 1.772 1.00 0.00 C ATOM 488 CG2 ILE A 30 8.516 -10.335 0.580 1.00 0.00 C ATOM 489 CD1 ILE A 30 6.796 -10.660 2.985 1.00 0.00 C ATOM 0 H ILE A 30 6.237 -11.274 -1.737 1.00 0.00 H new ATOM 0 HA ILE A 30 5.648 -8.894 -0.364 1.00 0.00 H new ATOM 0 HB ILE A 30 6.686 -11.370 0.268 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.604 -8.818 1.926 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.273 -9.931 1.681 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.820 -10.961 1.419 1.00 0.00 H new ATOM 0 HG22 ILE A 30 8.953 -10.723 -0.340 1.00 0.00 H new ATOM 0 HG23 ILE A 30 8.863 -9.315 0.744 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.303 -10.267 3.874 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.525 -11.707 2.853 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.877 -10.577 3.102 1.00 0.00 H new ATOM 501 N LYS A 31 8.340 -8.902 -2.205 1.00 0.00 N ATOM 502 CA LYS A 31 9.414 -8.079 -2.736 1.00 0.00 C ATOM 503 C LYS A 31 8.848 -6.917 -3.545 1.00 0.00 C ATOM 504 O LYS A 31 9.377 -5.807 -3.488 1.00 0.00 O ATOM 505 CB LYS A 31 10.366 -8.915 -3.601 1.00 0.00 C ATOM 506 CG LYS A 31 11.471 -8.095 -4.255 1.00 0.00 C ATOM 507 CD LYS A 31 11.736 -8.552 -5.680 1.00 0.00 C ATOM 508 CE LYS A 31 12.914 -9.510 -5.747 1.00 0.00 C ATOM 509 NZ LYS A 31 14.179 -8.811 -6.104 1.00 0.00 N ATOM 0 H LYS A 31 8.204 -9.787 -2.694 1.00 0.00 H new ATOM 0 HA LYS A 31 9.979 -7.676 -1.895 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.818 -9.692 -2.984 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.791 -9.419 -4.377 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.191 -7.041 -4.256 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.385 -8.182 -3.668 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.846 -9.039 -6.078 1.00 0.00 H new ATOM 0 HD3 LYS A 31 11.934 -7.685 -6.310 1.00 0.00 H new ATOM 0 HE2 LYS A 31 13.033 -10.007 -4.784 1.00 0.00 H new ATOM 0 HE3 LYS A 31 12.708 -10.287 -6.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 14.958 -9.499 -6.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 14.075 -8.358 -7.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 14.389 -8.087 -5.388 1.00 0.00 H new ATOM 523 N LEU A 32 7.767 -7.160 -4.292 1.00 0.00 N ATOM 524 CA LEU A 32 7.164 -6.084 -5.085 1.00 0.00 C ATOM 525 C LEU A 32 6.739 -4.945 -4.169 1.00 0.00 C ATOM 526 O LEU A 32 6.804 -3.773 -4.541 1.00 0.00 O ATOM 527 CB LEU A 32 5.956 -6.555 -5.910 1.00 0.00 C ATOM 528 CG LEU A 32 5.790 -8.061 -6.049 1.00 0.00 C ATOM 529 CD1 LEU A 32 4.527 -8.389 -6.832 1.00 0.00 C ATOM 530 CD2 LEU A 32 7.010 -8.679 -6.714 1.00 0.00 C ATOM 0 H LEU A 32 7.302 -8.065 -4.365 1.00 0.00 H new ATOM 0 HA LEU A 32 7.924 -5.745 -5.789 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.051 -6.150 -5.457 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.033 -6.124 -6.908 1.00 0.00 H new ATOM 0 HG LEU A 32 5.696 -8.488 -5.051 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.425 -9.471 -6.921 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.660 -7.985 -6.310 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.590 -7.947 -7.826 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.869 -9.756 -6.803 1.00 0.00 H new ATOM 0 HD22 LEU A 32 7.142 -8.247 -7.706 1.00 0.00 H new ATOM 0 HD23 LEU A 32 7.895 -8.477 -6.110 1.00 0.00 H new ATOM 542 N ILE A 33 6.315 -5.301 -2.962 1.00 0.00 N ATOM 543 CA ILE A 33 5.893 -4.308 -1.980 1.00 0.00 C ATOM 544 C ILE A 33 7.064 -3.876 -1.111 1.00 0.00 C ATOM 545 O ILE A 33 7.296 -2.684 -0.909 1.00 0.00 O ATOM 546 CB ILE A 33 4.773 -4.829 -1.060 1.00 0.00 C ATOM 547 CG1 ILE A 33 5.052 -6.268 -0.635 1.00 0.00 C ATOM 548 CG2 ILE A 33 3.418 -4.714 -1.742 1.00 0.00 C ATOM 549 CD1 ILE A 33 4.002 -6.828 0.283 1.00 0.00 C ATOM 0 H ILE A 33 6.254 -6.267 -2.640 1.00 0.00 H new ATOM 0 HA ILE A 33 5.511 -3.462 -2.551 1.00 0.00 H new ATOM 0 HB ILE A 33 4.750 -4.210 -0.163 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.121 -6.896 -1.524 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.021 -6.312 -0.138 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.642 -5.088 -1.074 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.219 -3.669 -1.982 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.421 -5.302 -2.660 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.260 -7.854 0.548 1.00 0.00 H new ATOM 0 HD12 ILE A 33 3.949 -6.222 1.188 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.035 -6.815 -0.220 1.00 0.00 H new ATOM 561 N ALA A 34 7.803 -4.856 -0.598 1.00 0.00 N ATOM 562 CA ALA A 34 8.949 -4.578 0.252 1.00 0.00 C ATOM 563 C ALA A 34 9.944 -3.668 -0.458 1.00 0.00 C ATOM 564 O ALA A 34 10.664 -2.898 0.177 1.00 0.00 O ATOM 565 CB ALA A 34 9.625 -5.876 0.672 1.00 0.00 C ATOM 0 H ALA A 34 7.626 -5.848 -0.758 1.00 0.00 H new ATOM 0 HA ALA A 34 8.593 -4.063 1.145 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.481 -5.651 1.308 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.916 -6.494 1.223 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.963 -6.414 -0.214 1.00 0.00 H new ATOM 571 N ASN A 35 9.973 -3.759 -1.785 1.00 0.00 N ATOM 572 CA ASN A 35 10.873 -2.943 -2.589 1.00 0.00 C ATOM 573 C ASN A 35 10.221 -1.606 -2.954 1.00 0.00 C ATOM 574 O ASN A 35 10.904 -0.667 -3.363 1.00 0.00 O ATOM 575 CB ASN A 35 11.288 -3.705 -3.853 1.00 0.00 C ATOM 576 CG ASN A 35 12.106 -2.857 -4.809 1.00 0.00 C ATOM 577 OD1 ASN A 35 11.646 -2.509 -5.896 1.00 0.00 O ATOM 578 ND2 ASN A 35 13.327 -2.521 -4.406 1.00 0.00 N ATOM 0 H ASN A 35 9.382 -4.391 -2.325 1.00 0.00 H new ATOM 0 HA ASN A 35 11.765 -2.730 -1.999 1.00 0.00 H new ATOM 0 HB2 ASN A 35 11.866 -4.584 -3.568 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.395 -4.063 -4.365 1.00 0.00 H new ATOM 0 HD21 ASN A 35 13.924 -1.952 -5.007 1.00 0.00 H new ATOM 0 HD22 ASN A 35 13.667 -2.832 -3.496 1.00 0.00 H new ATOM 585 N ALA A 36 8.901 -1.525 -2.796 1.00 0.00 N ATOM 586 CA ALA A 36 8.167 -0.299 -3.099 1.00 0.00 C ATOM 587 C ALA A 36 8.304 0.072 -4.581 1.00 0.00 C ATOM 588 O ALA A 36 8.217 -0.799 -5.445 1.00 0.00 O ATOM 589 CB ALA A 36 8.659 0.827 -2.198 1.00 0.00 C ATOM 0 H ALA A 36 8.319 -2.293 -2.460 1.00 0.00 H new ATOM 0 HA ALA A 36 7.107 -0.463 -2.905 1.00 0.00 H new ATOM 0 HB1 ALA A 36 8.110 1.741 -2.425 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.496 0.556 -1.155 1.00 0.00 H new ATOM 0 HB3 ALA A 36 9.723 0.991 -2.368 1.00 0.00 H new ATOM 595 N LYS A 37 8.508 1.368 -4.867 1.00 0.00 N ATOM 596 CA LYS A 37 8.653 1.868 -6.240 1.00 0.00 C ATOM 597 C LYS A 37 7.302 2.269 -6.828 1.00 0.00 C ATOM 598 O LYS A 37 7.235 3.075 -7.755 1.00 0.00 O ATOM 599 CB LYS A 37 9.334 0.840 -7.152 1.00 0.00 C ATOM 600 CG LYS A 37 10.582 0.218 -6.545 1.00 0.00 C ATOM 601 CD LYS A 37 11.648 -0.032 -7.600 1.00 0.00 C ATOM 602 CE LYS A 37 13.032 -0.138 -6.979 1.00 0.00 C ATOM 603 NZ LYS A 37 13.919 -1.048 -7.754 1.00 0.00 N ATOM 0 H LYS A 37 8.577 2.095 -4.155 1.00 0.00 H new ATOM 0 HA LYS A 37 9.290 2.751 -6.187 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.622 0.049 -7.388 1.00 0.00 H new ATOM 0 HB3 LYS A 37 9.599 1.322 -8.093 1.00 0.00 H new ATOM 0 HG2 LYS A 37 10.980 0.877 -5.773 1.00 0.00 H new ATOM 0 HG3 LYS A 37 10.322 -0.722 -6.059 1.00 0.00 H new ATOM 0 HD2 LYS A 37 11.419 -0.951 -8.140 1.00 0.00 H new ATOM 0 HD3 LYS A 37 11.636 0.778 -8.330 1.00 0.00 H new ATOM 0 HE2 LYS A 37 13.484 0.853 -6.928 1.00 0.00 H new ATOM 0 HE3 LYS A 37 12.944 -0.502 -5.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 14.853 -1.093 -7.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 13.501 -2.000 -7.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 14.024 -0.688 -8.724 1.00 0.00 H new ATOM 617 N THR A 38 6.227 1.707 -6.283 1.00 0.00 N ATOM 618 CA THR A 38 4.884 2.015 -6.755 1.00 0.00 C ATOM 619 C THR A 38 3.901 2.046 -5.591 1.00 0.00 C ATOM 620 O THR A 38 3.169 1.084 -5.364 1.00 0.00 O ATOM 621 CB THR A 38 4.435 0.986 -7.793 1.00 0.00 C ATOM 622 OG1 THR A 38 5.041 -0.271 -7.548 1.00 0.00 O ATOM 623 CG2 THR A 38 4.767 1.386 -9.214 1.00 0.00 C ATOM 0 H THR A 38 6.261 1.037 -5.515 1.00 0.00 H new ATOM 0 HA THR A 38 4.903 3.000 -7.221 1.00 0.00 H new ATOM 0 HB THR A 38 3.351 0.928 -7.692 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.740 -0.916 -8.221 1.00 0.00 H new ATOM 0 HG21 THR A 38 4.421 0.613 -9.900 1.00 0.00 H new ATOM 0 HG22 THR A 38 4.274 2.328 -9.451 1.00 0.00 H new ATOM 0 HG23 THR A 38 5.846 1.506 -9.316 1.00 0.00 H new ATOM 631 N VAL A 39 3.895 3.156 -4.855 1.00 0.00 N ATOM 632 CA VAL A 39 3.001 3.321 -3.704 1.00 0.00 C ATOM 633 C VAL A 39 1.610 2.753 -3.986 1.00 0.00 C ATOM 634 O VAL A 39 1.060 2.001 -3.179 1.00 0.00 O ATOM 635 CB VAL A 39 2.874 4.803 -3.299 1.00 0.00 C ATOM 636 CG1 VAL A 39 2.249 5.619 -4.420 1.00 0.00 C ATOM 637 CG2 VAL A 39 2.066 4.939 -2.016 1.00 0.00 C ATOM 0 H VAL A 39 4.500 3.958 -5.034 1.00 0.00 H new ATOM 0 HA VAL A 39 3.447 2.764 -2.880 1.00 0.00 H new ATOM 0 HB VAL A 39 3.875 5.194 -3.116 1.00 0.00 H new ATOM 0 HG11 VAL A 39 2.170 6.661 -4.111 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.873 5.551 -5.311 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.255 5.230 -4.643 1.00 0.00 H new ATOM 0 HG21 VAL A 39 1.987 5.992 -1.746 1.00 0.00 H new ATOM 0 HG22 VAL A 39 1.068 4.528 -2.169 1.00 0.00 H new ATOM 0 HG23 VAL A 39 2.564 4.395 -1.213 1.00 0.00 H new ATOM 647 N GLU A 40 1.051 3.102 -5.143 1.00 0.00 N ATOM 648 CA GLU A 40 -0.267 2.610 -5.522 1.00 0.00 C ATOM 649 C GLU A 40 -0.235 1.094 -5.659 1.00 0.00 C ATOM 650 O GLU A 40 -1.128 0.399 -5.173 1.00 0.00 O ATOM 651 CB GLU A 40 -0.739 3.263 -6.828 1.00 0.00 C ATOM 652 CG GLU A 40 -1.846 4.284 -6.629 1.00 0.00 C ATOM 653 CD GLU A 40 -2.142 5.078 -7.885 1.00 0.00 C ATOM 654 OE1 GLU A 40 -1.185 5.599 -8.497 1.00 0.00 O ATOM 655 OE2 GLU A 40 -3.329 5.173 -8.257 1.00 0.00 O ATOM 0 H GLU A 40 1.488 3.719 -5.828 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.977 2.877 -4.740 1.00 0.00 H new ATOM 0 HB2 GLU A 40 0.110 3.748 -7.310 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -1.090 2.486 -7.507 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -2.753 3.772 -6.305 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -1.564 4.969 -5.829 1.00 0.00 H new ATOM 662 N GLY A 41 0.810 0.582 -6.301 1.00 0.00 N ATOM 663 CA GLY A 41 0.944 -0.852 -6.461 1.00 0.00 C ATOM 664 C GLY A 41 1.166 -1.546 -5.135 1.00 0.00 C ATOM 665 O GLY A 41 0.515 -2.540 -4.836 1.00 0.00 O ATOM 0 H GLY A 41 1.564 1.133 -6.712 1.00 0.00 H new ATOM 0 HA2 GLY A 41 0.047 -1.251 -6.934 1.00 0.00 H new ATOM 0 HA3 GLY A 41 1.779 -1.067 -7.128 1.00 0.00 H new ATOM 669 N VAL A 42 2.077 -1.008 -4.325 1.00 0.00 N ATOM 670 CA VAL A 42 2.367 -1.575 -3.011 1.00 0.00 C ATOM 671 C VAL A 42 1.070 -1.919 -2.286 1.00 0.00 C ATOM 672 O VAL A 42 0.949 -2.974 -1.658 1.00 0.00 O ATOM 673 CB VAL A 42 3.183 -0.590 -2.154 1.00 0.00 C ATOM 674 CG1 VAL A 42 3.685 -1.267 -0.891 1.00 0.00 C ATOM 675 CG2 VAL A 42 4.346 -0.024 -2.957 1.00 0.00 C ATOM 0 H VAL A 42 2.626 -0.180 -4.557 1.00 0.00 H new ATOM 0 HA VAL A 42 2.953 -2.482 -3.160 1.00 0.00 H new ATOM 0 HB VAL A 42 2.531 0.234 -1.863 1.00 0.00 H new ATOM 0 HG11 VAL A 42 4.259 -0.554 -0.300 1.00 0.00 H new ATOM 0 HG12 VAL A 42 2.836 -1.623 -0.307 1.00 0.00 H new ATOM 0 HG13 VAL A 42 4.320 -2.111 -1.159 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.913 0.670 -2.337 1.00 0.00 H new ATOM 0 HG22 VAL A 42 4.997 -0.838 -3.278 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.963 0.501 -3.832 1.00 0.00 H new ATOM 685 N TRP A 43 0.093 -1.024 -2.399 1.00 0.00 N ATOM 686 CA TRP A 43 -1.207 -1.229 -1.776 1.00 0.00 C ATOM 687 C TRP A 43 -2.041 -2.231 -2.570 1.00 0.00 C ATOM 688 O TRP A 43 -2.849 -2.967 -2.000 1.00 0.00 O ATOM 689 CB TRP A 43 -1.958 0.099 -1.661 1.00 0.00 C ATOM 690 CG TRP A 43 -3.264 -0.017 -0.934 1.00 0.00 C ATOM 691 CD1 TRP A 43 -4.453 -0.445 -1.450 1.00 0.00 C ATOM 692 CD2 TRP A 43 -3.514 0.303 0.439 1.00 0.00 C ATOM 693 NE1 TRP A 43 -5.427 -0.412 -0.481 1.00 0.00 N ATOM 694 CE2 TRP A 43 -4.875 0.044 0.688 1.00 0.00 C ATOM 695 CE3 TRP A 43 -2.717 0.782 1.483 1.00 0.00 C ATOM 696 CZ2 TRP A 43 -5.455 0.247 1.936 1.00 0.00 C ATOM 697 CZ3 TRP A 43 -3.296 0.984 2.722 1.00 0.00 C ATOM 698 CH2 TRP A 43 -4.652 0.717 2.940 1.00 0.00 C ATOM 0 H TRP A 43 0.179 -0.150 -2.917 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.042 -1.632 -0.777 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -1.326 0.822 -1.145 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.141 0.492 -2.661 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -4.606 -0.763 -2.471 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -6.402 -0.683 -0.611 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -1.669 0.990 1.325 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -6.501 0.041 2.107 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -2.691 1.355 3.536 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -5.074 0.885 3.920 1.00 0.00 H new ATOM 709 N THR A 44 -1.845 -2.260 -3.888 1.00 0.00 N ATOM 710 CA THR A 44 -2.589 -3.179 -4.746 1.00 0.00 C ATOM 711 C THR A 44 -1.979 -4.575 -4.709 1.00 0.00 C ATOM 712 O THR A 44 -2.670 -5.557 -4.439 1.00 0.00 O ATOM 713 CB THR A 44 -2.623 -2.660 -6.184 1.00 0.00 C ATOM 714 OG1 THR A 44 -2.680 -1.244 -6.205 1.00 0.00 O ATOM 715 CG2 THR A 44 -3.803 -3.177 -6.979 1.00 0.00 C ATOM 0 H THR A 44 -1.182 -1.662 -4.381 1.00 0.00 H new ATOM 0 HA THR A 44 -3.610 -3.239 -4.368 1.00 0.00 H new ATOM 0 HB THR A 44 -1.705 -3.026 -6.645 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.795 -0.878 -5.998 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.767 -2.771 -7.990 1.00 0.00 H new ATOM 0 HG22 THR A 44 -3.763 -4.265 -7.024 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.730 -2.868 -6.497 1.00 0.00 H new ATOM 723 N LEU A 45 -0.679 -4.656 -4.971 1.00 0.00 N ATOM 724 CA LEU A 45 0.029 -5.930 -4.957 1.00 0.00 C ATOM 725 C LEU A 45 -0.221 -6.647 -3.641 1.00 0.00 C ATOM 726 O LEU A 45 -0.339 -7.869 -3.598 1.00 0.00 O ATOM 727 CB LEU A 45 1.531 -5.710 -5.155 1.00 0.00 C ATOM 728 CG LEU A 45 1.976 -5.519 -6.608 1.00 0.00 C ATOM 729 CD1 LEU A 45 1.449 -6.642 -7.489 1.00 0.00 C ATOM 730 CD2 LEU A 45 1.531 -4.162 -7.134 1.00 0.00 C ATOM 0 H LEU A 45 -0.093 -3.852 -5.196 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.344 -6.545 -5.776 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.832 -4.834 -4.581 1.00 0.00 H new ATOM 0 HB3 LEU A 45 2.065 -6.563 -4.737 1.00 0.00 H new ATOM 0 HG LEU A 45 3.065 -5.553 -6.636 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.778 -6.484 -8.516 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.831 -7.597 -7.128 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.360 -6.651 -7.455 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.858 -4.047 -8.168 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.444 -4.092 -7.087 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.972 -3.373 -6.525 1.00 0.00 H new ATOM 741 N LYS A 46 -0.316 -5.866 -2.570 1.00 0.00 N ATOM 742 CA LYS A 46 -0.570 -6.408 -1.245 1.00 0.00 C ATOM 743 C LYS A 46 -1.983 -6.980 -1.174 1.00 0.00 C ATOM 744 O LYS A 46 -2.175 -8.165 -0.908 1.00 0.00 O ATOM 745 CB LYS A 46 -0.376 -5.305 -0.195 1.00 0.00 C ATOM 746 CG LYS A 46 -1.087 -5.552 1.131 1.00 0.00 C ATOM 747 CD LYS A 46 -1.713 -4.278 1.677 1.00 0.00 C ATOM 748 CE LYS A 46 -1.032 -3.819 2.956 1.00 0.00 C ATOM 749 NZ LYS A 46 -1.730 -2.656 3.569 1.00 0.00 N ATOM 0 H LYS A 46 -0.220 -4.851 -2.597 1.00 0.00 H new ATOM 0 HA LYS A 46 0.134 -7.215 -1.041 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.691 -5.189 -0.003 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.729 -4.361 -0.610 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.860 -6.308 0.995 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.377 -5.949 1.857 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.647 -3.490 0.927 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.772 -4.447 1.870 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -1.005 -4.643 3.669 1.00 0.00 H new ATOM 0 HE3 LYS A 46 0.002 -3.550 2.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -1.062 -1.865 3.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.520 -2.364 2.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.096 -2.924 4.505 1.00 0.00 H new ATOM 763 N ASP A 47 -2.969 -6.127 -1.417 1.00 0.00 N ATOM 764 CA ASP A 47 -4.365 -6.551 -1.385 1.00 0.00 C ATOM 765 C ASP A 47 -4.594 -7.686 -2.376 1.00 0.00 C ATOM 766 O ASP A 47 -5.433 -8.562 -2.158 1.00 0.00 O ATOM 767 CB ASP A 47 -5.287 -5.374 -1.709 1.00 0.00 C ATOM 768 CG ASP A 47 -6.352 -5.166 -0.650 1.00 0.00 C ATOM 769 OD1 ASP A 47 -5.993 -5.063 0.542 1.00 0.00 O ATOM 770 OD2 ASP A 47 -7.546 -5.108 -1.012 1.00 0.00 O ATOM 0 H ASP A 47 -2.831 -5.141 -1.638 1.00 0.00 H new ATOM 0 HA ASP A 47 -4.596 -6.909 -0.382 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -4.692 -4.466 -1.806 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.766 -5.546 -2.673 1.00 0.00 H new ATOM 775 N GLU A 48 -3.833 -7.664 -3.466 1.00 0.00 N ATOM 776 CA GLU A 48 -3.939 -8.687 -4.497 1.00 0.00 C ATOM 777 C GLU A 48 -3.245 -9.974 -4.060 1.00 0.00 C ATOM 778 O GLU A 48 -3.840 -11.055 -4.097 1.00 0.00 O ATOM 779 CB GLU A 48 -3.332 -8.180 -5.806 1.00 0.00 C ATOM 780 CG GLU A 48 -3.971 -8.783 -7.047 1.00 0.00 C ATOM 781 CD GLU A 48 -3.487 -8.134 -8.328 1.00 0.00 C ATOM 782 OE1 GLU A 48 -2.257 -8.002 -8.498 1.00 0.00 O ATOM 783 OE2 GLU A 48 -4.338 -7.757 -9.161 1.00 0.00 O ATOM 0 H GLU A 48 -3.134 -6.946 -3.657 1.00 0.00 H new ATOM 0 HA GLU A 48 -4.995 -8.905 -4.655 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.432 -7.095 -5.847 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.265 -8.403 -5.812 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -3.753 -9.851 -7.081 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -5.054 -8.681 -6.979 1.00 0.00 H new ATOM 790 N ILE A 49 -1.984 -9.859 -3.648 1.00 0.00 N ATOM 791 CA ILE A 49 -1.229 -11.025 -3.210 1.00 0.00 C ATOM 792 C ILE A 49 -1.890 -11.688 -2.009 1.00 0.00 C ATOM 793 O ILE A 49 -1.708 -12.878 -1.769 1.00 0.00 O ATOM 794 CB ILE A 49 0.246 -10.702 -2.885 1.00 0.00 C ATOM 795 CG1 ILE A 49 0.999 -11.993 -2.557 1.00 0.00 C ATOM 796 CG2 ILE A 49 0.361 -9.713 -1.737 1.00 0.00 C ATOM 797 CD1 ILE A 49 0.899 -13.047 -3.640 1.00 0.00 C ATOM 0 H ILE A 49 -1.470 -8.979 -3.609 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.232 -11.717 -4.052 1.00 0.00 H new ATOM 0 HB ILE A 49 0.694 -10.237 -3.763 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.050 -11.757 -2.387 1.00 0.00 H new ATOM 0 HG13 ILE A 49 0.610 -12.404 -1.625 1.00 0.00 H new ATOM 0 HG21 ILE A 49 1.413 -9.509 -1.536 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.144 -8.785 -2.005 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -0.103 -10.135 -0.846 1.00 0.00 H new ATOM 0 HD11 ILE A 49 1.457 -13.933 -3.338 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -0.147 -13.312 -3.795 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.315 -12.656 -4.568 1.00 0.00 H new ATOM 809 N LEU A 50 -2.676 -10.925 -1.261 1.00 0.00 N ATOM 810 CA LEU A 50 -3.372 -11.480 -0.110 1.00 0.00 C ATOM 811 C LEU A 50 -4.606 -12.238 -0.579 1.00 0.00 C ATOM 812 O LEU A 50 -5.001 -13.240 0.017 1.00 0.00 O ATOM 813 CB LEU A 50 -3.767 -10.378 0.874 1.00 0.00 C ATOM 814 CG LEU A 50 -3.820 -10.816 2.334 1.00 0.00 C ATOM 815 CD1 LEU A 50 -2.415 -10.915 2.898 1.00 0.00 C ATOM 816 CD2 LEU A 50 -4.663 -9.850 3.152 1.00 0.00 C ATOM 0 H LEU A 50 -2.846 -9.933 -1.428 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.701 -12.166 0.407 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.058 -9.556 0.781 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.745 -9.989 0.590 1.00 0.00 H new ATOM 0 HG LEU A 50 -4.286 -11.800 2.389 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.463 -11.228 3.941 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -1.844 -11.646 2.325 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -1.928 -9.942 2.833 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -4.689 -10.179 4.191 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -4.228 -8.852 3.098 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -5.677 -9.825 2.754 1.00 0.00 H new ATOM 828 N THR A 51 -5.205 -11.750 -1.661 1.00 0.00 N ATOM 829 CA THR A 51 -6.390 -12.373 -2.234 1.00 0.00 C ATOM 830 C THR A 51 -6.093 -13.801 -2.704 1.00 0.00 C ATOM 831 O THR A 51 -6.942 -14.684 -2.584 1.00 0.00 O ATOM 832 CB THR A 51 -6.912 -11.533 -3.403 1.00 0.00 C ATOM 833 OG1 THR A 51 -7.416 -10.293 -2.942 1.00 0.00 O ATOM 834 CG2 THR A 51 -8.014 -12.209 -4.191 1.00 0.00 C ATOM 0 H THR A 51 -4.886 -10.920 -2.160 1.00 0.00 H new ATOM 0 HA THR A 51 -7.154 -12.424 -1.458 1.00 0.00 H new ATOM 0 HB THR A 51 -6.053 -11.395 -4.060 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.675 -9.662 -2.826 1.00 0.00 H new ATOM 0 HG21 THR A 51 -8.334 -11.556 -5.003 1.00 0.00 H new ATOM 0 HG22 THR A 51 -7.643 -13.147 -4.605 1.00 0.00 H new ATOM 0 HG23 THR A 51 -8.859 -12.412 -3.534 1.00 0.00 H new ATOM 842 N PHE A 52 -4.893 -14.024 -3.240 1.00 0.00 N ATOM 843 CA PHE A 52 -4.510 -15.353 -3.723 1.00 0.00 C ATOM 844 C PHE A 52 -4.279 -16.313 -2.543 1.00 0.00 C ATOM 845 O PHE A 52 -3.206 -16.888 -2.383 1.00 0.00 O ATOM 846 CB PHE A 52 -3.277 -15.235 -4.648 1.00 0.00 C ATOM 847 CG PHE A 52 -2.017 -15.907 -4.164 1.00 0.00 C ATOM 848 CD1 PHE A 52 -1.207 -15.288 -3.228 1.00 0.00 C ATOM 849 CD2 PHE A 52 -1.642 -17.148 -4.651 1.00 0.00 C ATOM 850 CE1 PHE A 52 -0.046 -15.890 -2.783 1.00 0.00 C ATOM 851 CE2 PHE A 52 -0.482 -17.759 -4.211 1.00 0.00 C ATOM 852 CZ PHE A 52 0.318 -17.128 -3.276 1.00 0.00 C ATOM 0 H PHE A 52 -4.174 -13.309 -3.351 1.00 0.00 H new ATOM 0 HA PHE A 52 -5.322 -15.778 -4.313 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -3.537 -15.653 -5.621 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -3.064 -14.177 -4.802 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -1.487 -14.320 -2.840 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.262 -17.644 -5.383 1.00 0.00 H new ATOM 0 HE1 PHE A 52 0.575 -15.394 -2.052 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -0.201 -18.728 -4.597 1.00 0.00 H new ATOM 0 HZ PHE A 52 1.225 -17.602 -2.932 1.00 0.00 H new