USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 359 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.0611 X(o=-0.061,f=-0.53) USER MOD Single : A 13 LYS NZ :NH3+ -174:sc= -0.0327 (180deg=-0.058) USER MOD Single : A 18 LYS NZ :NH3+ 165:sc= 0.342 (180deg=0.255) USER MOD Single : A 25 THR OG1 : rot 119:sc= -1.14 USER MOD Single : A 28 LYS NZ :NH3+ -131:sc= 0 (180deg=-0.176) 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 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.793 USER MOD Single : A 44 THR OG1 : rot 63:sc= 1.22 USER MOD Single : A 46 LYS NZ :NH3+ -161:sc= -0.406 (180deg=-0.731) USER MOD Single : A 50 LYS NZ :NH3+ 174:sc= -0.0113 (180deg=-0.0696) USER MOD Single : A 51 THR OG1 : rot 113:sc= 1.32 USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 3.528 8.577 3.070 1.00 0.00 N ATOM 146 CA LEU A 9 3.772 7.242 2.538 1.00 0.00 C ATOM 147 C LEU A 9 4.244 6.333 3.654 1.00 0.00 C ATOM 148 O LEU A 9 3.785 5.201 3.797 1.00 0.00 O ATOM 149 CB LEU A 9 4.812 7.282 1.418 1.00 0.00 C ATOM 150 CG LEU A 9 4.328 7.895 0.102 1.00 0.00 C ATOM 151 CD1 LEU A 9 3.275 7.006 -0.543 1.00 0.00 C ATOM 152 CD2 LEU A 9 3.776 9.294 0.337 1.00 0.00 C ATOM 0 HA LEU A 9 2.842 6.856 2.121 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.677 7.846 1.767 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.152 6.265 1.223 1.00 0.00 H new ATOM 0 HG LEU A 9 5.177 7.971 -0.577 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.942 7.457 -1.478 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.702 6.024 -0.746 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.426 6.900 0.132 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.436 9.715 -0.609 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.938 9.243 1.033 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.557 9.928 0.756 1.00 0.00 H new ATOM 164 N LYS A 10 5.160 6.863 4.457 1.00 0.00 N ATOM 165 CA LYS A 10 5.713 6.145 5.593 1.00 0.00 C ATOM 166 C LYS A 10 4.604 5.448 6.371 1.00 0.00 C ATOM 167 O LYS A 10 4.775 4.336 6.871 1.00 0.00 O ATOM 168 CB LYS A 10 6.457 7.132 6.490 1.00 0.00 C ATOM 169 CG LYS A 10 7.936 6.836 6.615 1.00 0.00 C ATOM 170 CD LYS A 10 8.260 6.142 7.933 1.00 0.00 C ATOM 171 CE LYS A 10 9.377 5.125 7.769 1.00 0.00 C ATOM 172 NZ LYS A 10 8.871 3.726 7.819 1.00 0.00 N ATOM 0 H LYS A 10 5.538 7.803 4.336 1.00 0.00 H new ATOM 0 HA LYS A 10 6.407 5.382 5.240 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.328 8.139 6.094 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.007 7.120 7.483 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.253 6.206 5.784 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.501 7.765 6.544 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.550 6.886 8.675 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.367 5.645 8.312 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.883 5.293 6.819 1.00 0.00 H new ATOM 0 HE3 LYS A 10 10.118 5.271 8.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.666 3.065 7.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.410 3.556 8.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.183 3.578 7.053 1.00 0.00 H new ATOM 186 N GLN A 11 3.461 6.117 6.452 1.00 0.00 N ATOM 187 CA GLN A 11 2.302 5.585 7.149 1.00 0.00 C ATOM 188 C GLN A 11 1.665 4.464 6.333 1.00 0.00 C ATOM 189 O GLN A 11 1.266 3.434 6.877 1.00 0.00 O ATOM 190 CB GLN A 11 1.284 6.701 7.393 1.00 0.00 C ATOM 191 CG GLN A 11 -0.006 6.224 8.039 1.00 0.00 C ATOM 192 CD GLN A 11 -0.700 7.317 8.830 1.00 0.00 C ATOM 193 OE1 GLN A 11 -0.061 8.065 9.570 1.00 0.00 O ATOM 194 NE2 GLN A 11 -2.015 7.416 8.675 1.00 0.00 N ATOM 0 H GLN A 11 3.314 7.038 6.039 1.00 0.00 H new ATOM 0 HA GLN A 11 2.622 5.180 8.109 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.738 7.462 8.028 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.048 7.179 6.442 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -0.681 5.855 7.266 1.00 0.00 H new ATOM 0 HG3 GLN A 11 0.211 5.384 8.699 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.505 6.775 8.051 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.535 8.133 9.180 1.00 0.00 H new ATOM 203 N ALA A 12 1.581 4.675 5.024 1.00 0.00 N ATOM 204 CA ALA A 12 1.002 3.685 4.124 1.00 0.00 C ATOM 205 C ALA A 12 1.900 2.458 4.025 1.00 0.00 C ATOM 206 O ALA A 12 1.428 1.322 4.096 1.00 0.00 O ATOM 207 CB ALA A 12 0.772 4.292 2.748 1.00 0.00 C ATOM 0 H ALA A 12 1.907 5.524 4.562 1.00 0.00 H new ATOM 0 HA ALA A 12 0.040 3.371 4.529 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.339 3.541 2.087 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.089 5.137 2.833 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.722 4.633 2.337 1.00 0.00 H new ATOM 213 N LYS A 13 3.199 2.693 3.863 1.00 0.00 N ATOM 214 CA LYS A 13 4.163 1.605 3.760 1.00 0.00 C ATOM 215 C LYS A 13 4.269 0.853 5.082 1.00 0.00 C ATOM 216 O LYS A 13 4.150 -0.372 5.125 1.00 0.00 O ATOM 217 CB LYS A 13 5.534 2.145 3.353 1.00 0.00 C ATOM 218 CG LYS A 13 5.491 3.062 2.141 1.00 0.00 C ATOM 219 CD LYS A 13 6.667 2.811 1.209 1.00 0.00 C ATOM 220 CE LYS A 13 6.774 3.889 0.143 1.00 0.00 C ATOM 221 NZ LYS A 13 5.527 4.000 -0.664 1.00 0.00 N ATOM 0 H LYS A 13 3.607 3.626 3.800 1.00 0.00 H new ATOM 0 HA LYS A 13 3.815 0.913 2.993 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.966 2.688 4.194 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.197 1.306 3.141 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.557 2.908 1.600 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.501 4.101 2.469 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.590 2.777 1.788 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.554 1.837 0.733 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.986 4.848 0.617 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.614 3.666 -0.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.676 4.673 -1.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.282 3.068 -1.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.751 4.337 -0.059 1.00 0.00 H new ATOM 235 N GLU A 14 4.487 1.597 6.164 1.00 0.00 N ATOM 236 CA GLU A 14 4.604 0.992 7.495 1.00 0.00 C ATOM 237 C GLU A 14 3.449 0.030 7.751 1.00 0.00 C ATOM 238 O GLU A 14 3.639 -1.060 8.290 1.00 0.00 O ATOM 239 CB GLU A 14 4.638 2.062 8.599 1.00 0.00 C ATOM 240 CG GLU A 14 4.751 1.483 10.000 1.00 0.00 C ATOM 241 CD GLU A 14 3.775 2.112 10.974 1.00 0.00 C ATOM 242 OE1 GLU A 14 3.972 3.293 11.331 1.00 0.00 O ATOM 243 OE2 GLU A 14 2.814 1.426 11.380 1.00 0.00 O ATOM 0 H GLU A 14 4.586 2.612 6.150 1.00 0.00 H new ATOM 0 HA GLU A 14 5.544 0.441 7.520 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.481 2.730 8.421 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.733 2.667 8.536 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.575 0.408 9.960 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.767 1.626 10.367 1.00 0.00 H new ATOM 250 N GLU A 15 2.251 0.440 7.347 1.00 0.00 N ATOM 251 CA GLU A 15 1.063 -0.385 7.521 1.00 0.00 C ATOM 252 C GLU A 15 1.109 -1.590 6.588 1.00 0.00 C ATOM 253 O GLU A 15 0.622 -2.668 6.925 1.00 0.00 O ATOM 254 CB GLU A 15 -0.200 0.435 7.255 1.00 0.00 C ATOM 255 CG GLU A 15 -1.413 -0.046 8.035 1.00 0.00 C ATOM 256 CD GLU A 15 -1.165 -0.093 9.530 1.00 0.00 C ATOM 257 OE1 GLU A 15 -0.776 0.948 10.101 1.00 0.00 O ATOM 258 OE2 GLU A 15 -1.358 -1.171 10.129 1.00 0.00 O ATOM 0 H GLU A 15 2.078 1.339 6.897 1.00 0.00 H new ATOM 0 HA GLU A 15 1.041 -0.740 8.551 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.006 1.478 7.507 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.427 0.402 6.189 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.256 0.614 7.831 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.694 -1.040 7.686 1.00 0.00 H new ATOM 265 N ALA A 16 1.701 -1.397 5.410 1.00 0.00 N ATOM 266 CA ALA A 16 1.816 -2.469 4.428 1.00 0.00 C ATOM 267 C ALA A 16 2.474 -3.702 5.040 1.00 0.00 C ATOM 268 O ALA A 16 2.005 -4.825 4.852 1.00 0.00 O ATOM 269 CB ALA A 16 2.600 -1.993 3.212 1.00 0.00 C ATOM 0 H ALA A 16 2.107 -0.509 5.115 1.00 0.00 H new ATOM 0 HA ALA A 16 0.812 -2.746 4.108 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.677 -2.804 2.488 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.085 -1.147 2.756 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.599 -1.686 3.521 1.00 0.00 H new ATOM 275 N ILE A 17 3.558 -3.487 5.782 1.00 0.00 N ATOM 276 CA ILE A 17 4.265 -4.592 6.429 1.00 0.00 C ATOM 277 C ILE A 17 3.464 -5.121 7.615 1.00 0.00 C ATOM 278 O ILE A 17 3.217 -6.321 7.728 1.00 0.00 O ATOM 279 CB ILE A 17 5.679 -4.195 6.921 1.00 0.00 C ATOM 280 CG1 ILE A 17 6.487 -3.539 5.797 1.00 0.00 C ATOM 281 CG2 ILE A 17 6.412 -5.420 7.447 1.00 0.00 C ATOM 282 CD1 ILE A 17 6.212 -2.063 5.635 1.00 0.00 C ATOM 0 H ILE A 17 3.964 -2.566 5.950 1.00 0.00 H new ATOM 0 HA ILE A 17 4.376 -5.366 5.670 1.00 0.00 H new ATOM 0 HB ILE A 17 5.569 -3.471 7.728 1.00 0.00 H new ATOM 0 HG12 ILE A 17 7.549 -3.682 5.994 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.265 -4.046 4.858 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.405 -5.130 7.790 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.852 -5.850 8.277 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.505 -6.158 6.651 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.819 -1.667 4.821 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.157 -1.912 5.407 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.461 -1.543 6.560 1.00 0.00 H new ATOM 294 N LYS A 18 3.058 -4.208 8.493 1.00 0.00 N ATOM 295 CA LYS A 18 2.280 -4.553 9.679 1.00 0.00 C ATOM 296 C LYS A 18 1.048 -5.358 9.300 1.00 0.00 C ATOM 297 O LYS A 18 0.782 -6.409 9.880 1.00 0.00 O ATOM 298 CB LYS A 18 1.864 -3.284 10.427 1.00 0.00 C ATOM 299 CG LYS A 18 1.067 -3.555 11.694 1.00 0.00 C ATOM 300 CD LYS A 18 0.452 -2.281 12.250 1.00 0.00 C ATOM 301 CE LYS A 18 1.276 -1.720 13.396 1.00 0.00 C ATOM 302 NZ LYS A 18 1.216 -0.233 13.448 1.00 0.00 N ATOM 0 H LYS A 18 3.258 -3.212 8.403 1.00 0.00 H new ATOM 0 HA LYS A 18 2.905 -5.163 10.331 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.757 -2.715 10.685 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.269 -2.659 9.761 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.279 -4.278 11.482 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.717 -4.004 12.445 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.375 -1.537 11.457 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.562 -2.485 12.595 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.914 -2.131 14.338 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.313 -2.038 13.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.569 0.097 14.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.805 0.165 12.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.232 0.079 13.322 1.00 0.00 H new ATOM 316 N GLU A 19 0.306 -4.874 8.309 1.00 0.00 N ATOM 317 CA GLU A 19 -0.881 -5.578 7.851 1.00 0.00 C ATOM 318 C GLU A 19 -0.490 -6.977 7.414 1.00 0.00 C ATOM 319 O GLU A 19 -1.149 -7.956 7.760 1.00 0.00 O ATOM 320 CB GLU A 19 -1.555 -4.826 6.700 1.00 0.00 C ATOM 321 CG GLU A 19 -2.048 -3.441 7.084 1.00 0.00 C ATOM 322 CD GLU A 19 -3.542 -3.403 7.338 1.00 0.00 C ATOM 323 OE1 GLU A 19 -4.061 -4.350 7.967 1.00 0.00 O ATOM 324 OE2 GLU A 19 -4.193 -2.428 6.908 1.00 0.00 O ATOM 0 H GLU A 19 0.505 -4.005 7.813 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.597 -5.638 8.670 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.850 -4.735 5.874 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.397 -5.415 6.337 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -1.523 -3.108 7.979 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.801 -2.738 6.289 1.00 0.00 H new ATOM 331 N LEU A 20 0.618 -7.065 6.687 1.00 0.00 N ATOM 332 CA LEU A 20 1.125 -8.346 6.250 1.00 0.00 C ATOM 333 C LEU A 20 1.551 -9.151 7.469 1.00 0.00 C ATOM 334 O LEU A 20 1.468 -10.376 7.485 1.00 0.00 O ATOM 335 CB LEU A 20 2.307 -8.142 5.314 1.00 0.00 C ATOM 336 CG LEU A 20 2.228 -8.931 4.013 1.00 0.00 C ATOM 337 CD1 LEU A 20 1.446 -8.135 2.985 1.00 0.00 C ATOM 338 CD2 LEU A 20 3.623 -9.261 3.506 1.00 0.00 C ATOM 0 H LEU A 20 1.176 -6.264 6.392 1.00 0.00 H new ATOM 0 HA LEU A 20 0.347 -8.887 5.712 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.387 -7.081 5.076 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.221 -8.421 5.838 1.00 0.00 H new ATOM 0 HG LEU A 20 1.710 -9.873 4.192 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.389 -8.699 2.054 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.439 -7.949 3.358 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.947 -7.184 2.803 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.548 -9.825 2.576 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.173 -8.337 3.327 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.149 -9.858 4.251 1.00 0.00 H new ATOM 350 N VAL A 21 2.000 -8.433 8.498 1.00 0.00 N ATOM 351 CA VAL A 21 2.433 -9.054 9.740 1.00 0.00 C ATOM 352 C VAL A 21 1.236 -9.548 10.547 1.00 0.00 C ATOM 353 O VAL A 21 1.311 -10.576 11.219 1.00 0.00 O ATOM 354 CB VAL A 21 3.274 -8.104 10.623 1.00 0.00 C ATOM 355 CG1 VAL A 21 3.833 -8.850 11.825 1.00 0.00 C ATOM 356 CG2 VAL A 21 4.399 -7.473 9.816 1.00 0.00 C ATOM 0 H VAL A 21 2.072 -7.416 8.491 1.00 0.00 H new ATOM 0 HA VAL A 21 3.064 -9.895 9.451 1.00 0.00 H new ATOM 0 HB VAL A 21 2.624 -7.307 10.983 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.422 -8.166 12.436 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.011 -9.251 12.419 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.466 -9.669 11.483 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.978 -6.808 10.457 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.049 -8.255 9.424 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.977 -6.903 8.988 1.00 0.00 H new ATOM 366 N ASP A 22 0.131 -8.800 10.483 1.00 0.00 N ATOM 367 CA ASP A 22 -1.077 -9.167 11.216 1.00 0.00 C ATOM 368 C ASP A 22 -1.948 -10.135 10.417 1.00 0.00 C ATOM 369 O ASP A 22 -2.816 -10.801 10.976 1.00 0.00 O ATOM 370 CB ASP A 22 -1.879 -7.917 11.567 1.00 0.00 C ATOM 371 CG ASP A 22 -2.526 -8.008 12.935 1.00 0.00 C ATOM 372 OD1 ASP A 22 -1.802 -8.268 13.919 1.00 0.00 O ATOM 373 OD2 ASP A 22 -3.757 -7.819 13.023 1.00 0.00 O ATOM 0 H ASP A 22 0.051 -7.944 9.935 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.768 -9.670 12.132 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.223 -7.047 11.536 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.651 -7.761 10.813 1.00 0.00 H new ATOM 378 N ALA A 23 -1.724 -10.194 9.106 1.00 0.00 N ATOM 379 CA ALA A 23 -2.503 -11.081 8.247 1.00 0.00 C ATOM 380 C ALA A 23 -1.639 -12.188 7.653 1.00 0.00 C ATOM 381 O ALA A 23 -1.909 -13.369 7.854 1.00 0.00 O ATOM 382 CB ALA A 23 -3.168 -10.283 7.139 1.00 0.00 C ATOM 0 H ALA A 23 -1.016 -9.644 8.619 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.270 -11.552 8.862 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -3.746 -10.954 6.504 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.831 -9.536 7.576 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -2.405 -9.785 6.541 1.00 0.00 H new ATOM 388 N GLY A 24 -0.606 -11.793 6.913 1.00 0.00 N ATOM 389 CA GLY A 24 0.275 -12.774 6.297 1.00 0.00 C ATOM 390 C GLY A 24 -0.152 -13.097 4.879 1.00 0.00 C ATOM 391 O GLY A 24 -1.259 -13.588 4.656 1.00 0.00 O ATOM 0 H GLY A 24 -0.363 -10.819 6.729 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.296 -12.394 6.292 1.00 0.00 H new ATOM 0 HA3 GLY A 24 0.278 -13.686 6.893 1.00 0.00 H new ATOM 395 N THR A 25 0.718 -12.817 3.915 1.00 0.00 N ATOM 396 CA THR A 25 0.407 -13.073 2.514 1.00 0.00 C ATOM 397 C THR A 25 1.632 -12.882 1.630 1.00 0.00 C ATOM 398 O THR A 25 2.759 -12.774 2.113 1.00 0.00 O ATOM 399 CB THR A 25 -0.711 -12.147 2.050 1.00 0.00 C ATOM 400 OG1 THR A 25 -1.153 -12.496 0.749 1.00 0.00 O ATOM 401 CG2 THR A 25 -0.296 -10.690 2.015 1.00 0.00 C ATOM 0 H THR A 25 1.641 -12.414 4.077 1.00 0.00 H new ATOM 0 HA THR A 25 0.083 -14.110 2.427 1.00 0.00 H new ATOM 0 HB THR A 25 -1.510 -12.271 2.781 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.100 -12.745 0.781 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.134 -10.081 1.677 1.00 0.00 H new ATOM 0 HG22 THR A 25 0.003 -10.373 3.014 1.00 0.00 H new ATOM 0 HG23 THR A 25 0.542 -10.567 1.329 1.00 0.00 H new ATOM 409 N ALA A 26 1.390 -12.826 0.326 1.00 0.00 N ATOM 410 CA ALA A 26 2.451 -12.636 -0.648 1.00 0.00 C ATOM 411 C ALA A 26 3.106 -11.276 -0.486 1.00 0.00 C ATOM 412 O ALA A 26 2.699 -10.304 -1.120 1.00 0.00 O ATOM 413 CB ALA A 26 1.892 -12.797 -2.048 1.00 0.00 C ATOM 0 H ALA A 26 0.459 -12.911 -0.081 1.00 0.00 H new ATOM 0 HA ALA A 26 3.218 -13.392 -0.480 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.690 -12.654 -2.777 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.473 -13.797 -2.160 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.111 -12.056 -2.215 1.00 0.00 H new ATOM 419 N GLU A 27 4.122 -11.206 0.367 1.00 0.00 N ATOM 420 CA GLU A 27 4.839 -9.964 0.615 1.00 0.00 C ATOM 421 C GLU A 27 5.204 -9.275 -0.695 1.00 0.00 C ATOM 422 O GLU A 27 5.306 -8.051 -0.752 1.00 0.00 O ATOM 423 CB GLU A 27 6.100 -10.224 1.440 1.00 0.00 C ATOM 424 CG GLU A 27 7.048 -11.225 0.803 1.00 0.00 C ATOM 425 CD GLU A 27 7.900 -11.944 1.823 1.00 0.00 C ATOM 426 OE1 GLU A 27 8.295 -11.313 2.826 1.00 0.00 O ATOM 427 OE2 GLU A 27 8.180 -13.153 1.624 1.00 0.00 O ATOM 0 H GLU A 27 4.469 -12.003 0.901 1.00 0.00 H new ATOM 0 HA GLU A 27 4.180 -9.305 1.180 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.627 -9.282 1.589 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.810 -10.587 2.426 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.472 -11.956 0.235 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.694 -10.708 0.094 1.00 0.00 H new ATOM 434 N LYS A 28 5.397 -10.067 -1.749 1.00 0.00 N ATOM 435 CA LYS A 28 5.744 -9.527 -3.061 1.00 0.00 C ATOM 436 C LYS A 28 4.834 -8.353 -3.413 1.00 0.00 C ATOM 437 O LYS A 28 5.276 -7.356 -3.989 1.00 0.00 O ATOM 438 CB LYS A 28 5.640 -10.618 -4.129 1.00 0.00 C ATOM 439 CG LYS A 28 6.962 -10.930 -4.806 1.00 0.00 C ATOM 440 CD LYS A 28 7.764 -11.946 -4.011 1.00 0.00 C ATOM 441 CE LYS A 28 9.176 -11.457 -3.733 1.00 0.00 C ATOM 442 NZ LYS A 28 9.249 -10.660 -2.476 1.00 0.00 N ATOM 0 H LYS A 28 5.319 -11.084 -1.719 1.00 0.00 H new ATOM 0 HA LYS A 28 6.773 -9.169 -3.026 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.252 -11.528 -3.671 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.918 -10.308 -4.885 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.777 -11.314 -5.809 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.541 -10.013 -4.917 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.258 -12.151 -3.068 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.806 -12.886 -4.561 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.849 -12.312 -3.661 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.521 -10.849 -4.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.759 -9.772 -2.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.287 -10.446 -2.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.753 -11.206 -1.748 1.00 0.00 H new ATOM 456 N TYR A 29 3.560 -8.469 -3.044 1.00 0.00 N ATOM 457 CA TYR A 29 2.601 -7.408 -3.308 1.00 0.00 C ATOM 458 C TYR A 29 3.053 -6.127 -2.613 1.00 0.00 C ATOM 459 O TYR A 29 2.882 -5.023 -3.134 1.00 0.00 O ATOM 460 CB TYR A 29 1.207 -7.819 -2.831 1.00 0.00 C ATOM 461 CG TYR A 29 0.234 -8.067 -3.945 1.00 0.00 C ATOM 462 CD1 TYR A 29 -0.104 -7.071 -4.849 1.00 0.00 C ATOM 463 CD2 TYR A 29 -0.349 -9.311 -4.091 1.00 0.00 C ATOM 464 CE1 TYR A 29 -0.999 -7.314 -5.870 1.00 0.00 C ATOM 465 CE2 TYR A 29 -1.242 -9.565 -5.103 1.00 0.00 C ATOM 466 CZ TYR A 29 -1.568 -8.565 -5.994 1.00 0.00 C ATOM 467 OH TYR A 29 -2.462 -8.815 -7.008 1.00 0.00 O ATOM 0 H TYR A 29 3.173 -9.282 -2.565 1.00 0.00 H new ATOM 0 HA TYR A 29 2.551 -7.228 -4.382 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.292 -8.723 -2.227 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.810 -7.038 -2.182 1.00 0.00 H new ATOM 0 HD1 TYR A 29 0.340 -6.091 -4.752 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.098 -10.099 -3.396 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.253 -6.530 -6.568 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.687 -10.544 -5.200 1.00 0.00 H new ATOM 0 HH TYR A 29 -2.767 -9.745 -6.953 1.00 0.00 H new ATOM 477 N ILE A 30 3.659 -6.291 -1.440 1.00 0.00 N ATOM 478 CA ILE A 30 4.171 -5.162 -0.680 1.00 0.00 C ATOM 479 C ILE A 30 5.360 -4.556 -1.401 1.00 0.00 C ATOM 480 O ILE A 30 5.561 -3.346 -1.391 1.00 0.00 O ATOM 481 CB ILE A 30 4.576 -5.573 0.751 1.00 0.00 C ATOM 482 CG1 ILE A 30 3.411 -6.280 1.452 1.00 0.00 C ATOM 483 CG2 ILE A 30 5.021 -4.356 1.550 1.00 0.00 C ATOM 484 CD1 ILE A 30 2.049 -5.906 0.900 1.00 0.00 C ATOM 0 H ILE A 30 3.806 -7.198 -0.997 1.00 0.00 H new ATOM 0 HA ILE A 30 3.374 -4.423 -0.599 1.00 0.00 H new ATOM 0 HB ILE A 30 5.414 -6.267 0.688 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.546 -7.358 1.363 1.00 0.00 H new ATOM 0 HG13 ILE A 30 3.440 -6.042 2.515 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.303 -4.665 2.557 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.877 -3.892 1.060 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.202 -3.639 1.606 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.275 -6.446 1.445 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.892 -4.833 1.014 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.000 -6.170 -0.156 1.00 0.00 H new ATOM 496 N LYS A 31 6.129 -5.409 -2.064 1.00 0.00 N ATOM 497 CA LYS A 31 7.273 -4.947 -2.832 1.00 0.00 C ATOM 498 C LYS A 31 6.798 -3.919 -3.853 1.00 0.00 C ATOM 499 O LYS A 31 7.521 -2.987 -4.205 1.00 0.00 O ATOM 500 CB LYS A 31 7.968 -6.115 -3.532 1.00 0.00 C ATOM 501 CG LYS A 31 9.209 -5.708 -4.310 1.00 0.00 C ATOM 502 CD LYS A 31 10.480 -5.992 -3.525 1.00 0.00 C ATOM 503 CE LYS A 31 11.572 -6.548 -4.417 1.00 0.00 C ATOM 504 NZ LYS A 31 12.913 -6.020 -4.045 1.00 0.00 N ATOM 0 H LYS A 31 5.982 -6.418 -2.085 1.00 0.00 H new ATOM 0 HA LYS A 31 7.997 -4.489 -2.159 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.245 -6.861 -2.787 1.00 0.00 H new ATOM 0 HB3 LYS A 31 7.263 -6.591 -4.213 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.238 -6.246 -5.257 1.00 0.00 H new ATOM 0 HG3 LYS A 31 9.158 -4.646 -4.548 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.828 -5.075 -3.051 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.265 -6.702 -2.726 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.578 -7.636 -4.349 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.357 -6.295 -5.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.633 -6.424 -4.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.915 -4.984 -4.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 13.129 -6.283 -3.062 1.00 0.00 H new ATOM 518 N LEU A 32 5.558 -4.101 -4.308 1.00 0.00 N ATOM 519 CA LEU A 32 4.948 -3.198 -5.275 1.00 0.00 C ATOM 520 C LEU A 32 4.525 -1.891 -4.604 1.00 0.00 C ATOM 521 O LEU A 32 4.663 -0.816 -5.187 1.00 0.00 O ATOM 522 CB LEU A 32 3.730 -3.866 -5.926 1.00 0.00 C ATOM 523 CG LEU A 32 3.648 -3.717 -7.446 1.00 0.00 C ATOM 524 CD1 LEU A 32 3.066 -4.974 -8.075 1.00 0.00 C ATOM 525 CD2 LEU A 32 2.817 -2.499 -7.818 1.00 0.00 C ATOM 0 H LEU A 32 4.956 -4.872 -4.018 1.00 0.00 H new ATOM 0 HA LEU A 32 5.687 -2.971 -6.044 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.742 -4.928 -5.680 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.825 -3.447 -5.485 1.00 0.00 H new ATOM 0 HG LEU A 32 4.657 -3.576 -7.833 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.015 -4.850 -9.157 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.701 -5.827 -7.837 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.064 -5.147 -7.682 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.769 -2.409 -8.903 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.809 -2.611 -7.419 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.276 -1.604 -7.399 1.00 0.00 H new ATOM 537 N ILE A 33 4.008 -1.987 -3.379 1.00 0.00 N ATOM 538 CA ILE A 33 3.568 -0.802 -2.648 1.00 0.00 C ATOM 539 C ILE A 33 4.712 0.195 -2.467 1.00 0.00 C ATOM 540 O ILE A 33 4.485 1.403 -2.389 1.00 0.00 O ATOM 541 CB ILE A 33 2.949 -1.153 -1.269 1.00 0.00 C ATOM 542 CG1 ILE A 33 4.029 -1.478 -0.229 1.00 0.00 C ATOM 543 CG2 ILE A 33 1.970 -2.308 -1.400 1.00 0.00 C ATOM 544 CD1 ILE A 33 4.006 -0.557 0.972 1.00 0.00 C ATOM 0 H ILE A 33 3.885 -2.866 -2.877 1.00 0.00 H new ATOM 0 HA ILE A 33 2.789 -0.341 -3.254 1.00 0.00 H new ATOM 0 HB ILE A 33 2.408 -0.274 -0.919 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.899 -2.506 0.109 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.009 -1.419 -0.703 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.547 -2.539 -0.422 1.00 0.00 H new ATOM 0 HG22 ILE A 33 1.169 -2.030 -2.086 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.491 -3.184 -1.786 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.796 -0.844 1.666 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.166 0.471 0.646 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.040 -0.633 1.470 1.00 0.00 H new ATOM 556 N ALA A 34 5.941 -0.321 -2.396 1.00 0.00 N ATOM 557 CA ALA A 34 7.126 0.519 -2.223 1.00 0.00 C ATOM 558 C ALA A 34 7.043 1.775 -3.084 1.00 0.00 C ATOM 559 O ALA A 34 7.324 2.880 -2.619 1.00 0.00 O ATOM 560 CB ALA A 34 8.384 -0.269 -2.556 1.00 0.00 C ATOM 0 H ALA A 34 6.141 -1.319 -2.456 1.00 0.00 H new ATOM 0 HA ALA A 34 7.170 0.830 -1.179 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.258 0.368 -2.423 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.459 -1.131 -1.893 1.00 0.00 H new ATOM 0 HB3 ALA A 34 8.337 -0.609 -3.590 1.00 0.00 H new ATOM 566 N ASN A 35 6.637 1.598 -4.335 1.00 0.00 N ATOM 567 CA ASN A 35 6.495 2.715 -5.256 1.00 0.00 C ATOM 568 C ASN A 35 5.030 3.126 -5.359 1.00 0.00 C ATOM 569 O ASN A 35 4.715 4.297 -5.570 1.00 0.00 O ATOM 570 CB ASN A 35 7.036 2.339 -6.639 1.00 0.00 C ATOM 571 CG ASN A 35 8.346 3.032 -6.950 1.00 0.00 C ATOM 572 OD1 ASN A 35 8.411 3.909 -7.814 1.00 0.00 O ATOM 573 ND2 ASN A 35 9.398 2.641 -6.245 1.00 0.00 N ATOM 0 H ASN A 35 6.400 0.690 -4.734 1.00 0.00 H new ATOM 0 HA ASN A 35 7.072 3.557 -4.874 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.177 1.259 -6.691 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.299 2.601 -7.399 1.00 0.00 H new ATOM 0 HD21 ASN A 35 10.309 3.070 -6.408 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.297 1.911 -5.540 1.00 0.00 H new ATOM 580 N ALA A 36 4.141 2.145 -5.192 1.00 0.00 N ATOM 581 CA ALA A 36 2.696 2.371 -5.247 1.00 0.00 C ATOM 582 C ALA A 36 2.315 3.399 -6.316 1.00 0.00 C ATOM 583 O ALA A 36 2.116 3.050 -7.479 1.00 0.00 O ATOM 584 CB ALA A 36 2.184 2.797 -3.877 1.00 0.00 C ATOM 0 H ALA A 36 4.402 1.175 -5.015 1.00 0.00 H new ATOM 0 HA ALA A 36 2.221 1.431 -5.529 1.00 0.00 H new ATOM 0 HB1 ALA A 36 1.108 2.963 -3.926 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.397 2.014 -3.149 1.00 0.00 H new ATOM 0 HB3 ALA A 36 2.680 3.719 -3.574 1.00 0.00 H new ATOM 590 N LYS A 37 2.214 4.665 -5.907 1.00 0.00 N ATOM 591 CA LYS A 37 1.856 5.761 -6.808 1.00 0.00 C ATOM 592 C LYS A 37 1.433 6.977 -5.994 1.00 0.00 C ATOM 593 O LYS A 37 1.672 8.121 -6.383 1.00 0.00 O ATOM 594 CB LYS A 37 0.722 5.354 -7.757 1.00 0.00 C ATOM 595 CG LYS A 37 -0.429 4.642 -7.064 1.00 0.00 C ATOM 596 CD LYS A 37 -1.080 3.615 -7.977 1.00 0.00 C ATOM 597 CE LYS A 37 -2.168 2.837 -7.256 1.00 0.00 C ATOM 598 NZ LYS A 37 -2.901 1.923 -8.175 1.00 0.00 N ATOM 0 H LYS A 37 2.378 4.959 -4.944 1.00 0.00 H new ATOM 0 HA LYS A 37 2.731 6.006 -7.410 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.339 6.245 -8.255 1.00 0.00 H new ATOM 0 HB3 LYS A 37 1.125 4.704 -8.533 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.064 4.149 -6.163 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -1.173 5.373 -6.748 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -1.506 4.117 -8.846 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.322 2.924 -8.348 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -1.724 2.258 -6.446 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -2.871 3.534 -6.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.634 1.411 -7.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -3.347 2.478 -8.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -2.235 1.241 -8.590 1.00 0.00 H new ATOM 612 N THR A 38 0.804 6.710 -4.855 1.00 0.00 N ATOM 613 CA THR A 38 0.337 7.758 -3.958 1.00 0.00 C ATOM 614 C THR A 38 -0.077 7.152 -2.620 1.00 0.00 C ATOM 615 O THR A 38 0.090 5.953 -2.397 1.00 0.00 O ATOM 616 CB THR A 38 -0.837 8.519 -4.580 1.00 0.00 C ATOM 617 OG1 THR A 38 -1.052 8.109 -5.919 1.00 0.00 O ATOM 618 CG2 THR A 38 -0.638 10.020 -4.589 1.00 0.00 C ATOM 0 H THR A 38 0.604 5.764 -4.529 1.00 0.00 H new ATOM 0 HA THR A 38 1.152 8.462 -3.793 1.00 0.00 H new ATOM 0 HB THR A 38 -1.697 8.283 -3.953 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.807 8.607 -6.296 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.505 10.499 -5.043 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.520 10.377 -3.566 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.255 10.265 -5.165 1.00 0.00 H new ATOM 626 N VAL A 39 -0.623 7.978 -1.737 1.00 0.00 N ATOM 627 CA VAL A 39 -1.062 7.505 -0.430 1.00 0.00 C ATOM 628 C VAL A 39 -2.118 6.411 -0.576 1.00 0.00 C ATOM 629 O VAL A 39 -2.009 5.339 0.023 1.00 0.00 O ATOM 630 CB VAL A 39 -1.639 8.650 0.424 1.00 0.00 C ATOM 631 CG1 VAL A 39 -1.830 8.202 1.865 1.00 0.00 C ATOM 632 CG2 VAL A 39 -0.737 9.875 0.354 1.00 0.00 C ATOM 0 H VAL A 39 -0.772 8.974 -1.900 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.183 7.101 0.073 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.615 8.921 0.021 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.238 9.025 2.451 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -2.519 7.358 1.895 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -0.869 7.901 2.283 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.160 10.674 0.963 1.00 0.00 H new ATOM 0 HG22 VAL A 39 0.254 9.619 0.729 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -0.658 10.210 -0.680 1.00 0.00 H new ATOM 642 N GLU A 40 -3.138 6.692 -1.382 1.00 0.00 N ATOM 643 CA GLU A 40 -4.213 5.737 -1.614 1.00 0.00 C ATOM 644 C GLU A 40 -3.705 4.523 -2.382 1.00 0.00 C ATOM 645 O GLU A 40 -4.140 3.396 -2.141 1.00 0.00 O ATOM 646 CB GLU A 40 -5.357 6.400 -2.383 1.00 0.00 C ATOM 647 CG GLU A 40 -6.720 5.794 -2.092 1.00 0.00 C ATOM 648 CD GLU A 40 -7.658 5.872 -3.280 1.00 0.00 C ATOM 649 OE1 GLU A 40 -7.163 5.915 -4.425 1.00 0.00 O ATOM 650 OE2 GLU A 40 -8.888 5.888 -3.064 1.00 0.00 O ATOM 0 H GLU A 40 -3.241 7.574 -1.885 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.583 5.403 -0.645 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.381 7.462 -2.137 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.156 6.325 -3.452 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.595 4.751 -1.800 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.170 6.311 -1.244 1.00 0.00 H new ATOM 657 N GLY A 41 -2.777 4.756 -3.304 1.00 0.00 N ATOM 658 CA GLY A 41 -2.222 3.670 -4.087 1.00 0.00 C ATOM 659 C GLY A 41 -1.620 2.585 -3.219 1.00 0.00 C ATOM 660 O GLY A 41 -1.692 1.401 -3.548 1.00 0.00 O ATOM 0 H GLY A 41 -2.400 5.678 -3.522 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.004 3.240 -4.713 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -1.457 4.062 -4.757 1.00 0.00 H new ATOM 664 N VAL A 42 -1.029 2.991 -2.098 1.00 0.00 N ATOM 665 CA VAL A 42 -0.417 2.041 -1.175 1.00 0.00 C ATOM 666 C VAL A 42 -1.491 1.325 -0.367 1.00 0.00 C ATOM 667 O VAL A 42 -1.487 0.098 -0.253 1.00 0.00 O ATOM 668 CB VAL A 42 0.573 2.728 -0.204 1.00 0.00 C ATOM 669 CG1 VAL A 42 1.660 1.756 0.236 1.00 0.00 C ATOM 670 CG2 VAL A 42 1.192 3.968 -0.837 1.00 0.00 C ATOM 0 H VAL A 42 -0.961 3.967 -1.808 1.00 0.00 H new ATOM 0 HA VAL A 42 0.140 1.324 -1.778 1.00 0.00 H new ATOM 0 HB VAL A 42 0.012 3.041 0.677 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.345 2.260 0.918 1.00 0.00 H new ATOM 0 HG12 VAL A 42 1.204 0.905 0.743 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.210 1.406 -0.637 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.883 4.430 -0.132 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.731 3.684 -1.741 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.405 4.678 -1.092 1.00 0.00 H new ATOM 680 N TRP A 43 -2.423 2.104 0.181 1.00 0.00 N ATOM 681 CA TRP A 43 -3.519 1.543 0.965 1.00 0.00 C ATOM 682 C TRP A 43 -4.270 0.491 0.155 1.00 0.00 C ATOM 683 O TRP A 43 -4.848 -0.443 0.710 1.00 0.00 O ATOM 684 CB TRP A 43 -4.489 2.647 1.393 1.00 0.00 C ATOM 685 CG TRP A 43 -3.887 3.666 2.311 1.00 0.00 C ATOM 686 CD1 TRP A 43 -3.846 5.020 2.128 1.00 0.00 C ATOM 687 CD2 TRP A 43 -3.248 3.410 3.557 1.00 0.00 C ATOM 688 NE1 TRP A 43 -3.215 5.617 3.192 1.00 0.00 N ATOM 689 CE2 TRP A 43 -2.839 4.648 4.084 1.00 0.00 C ATOM 690 CE3 TRP A 43 -2.985 2.250 4.277 1.00 0.00 C ATOM 691 CZ2 TRP A 43 -2.177 4.755 5.305 1.00 0.00 C ATOM 692 CZ3 TRP A 43 -2.329 2.352 5.488 1.00 0.00 C ATOM 693 CH2 TRP A 43 -1.930 3.597 5.993 1.00 0.00 C ATOM 0 H TRP A 43 -2.440 3.120 0.096 1.00 0.00 H new ATOM 0 HA TRP A 43 -3.096 1.074 1.854 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -4.864 3.152 0.503 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -5.347 2.191 1.886 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -4.250 5.543 1.274 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -3.053 6.618 3.300 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -3.288 1.286 3.896 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -1.870 5.715 5.694 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -2.120 1.457 6.055 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.418 3.644 6.943 1.00 0.00 H new ATOM 704 N THR A 44 -4.262 0.657 -1.166 1.00 0.00 N ATOM 705 CA THR A 44 -4.948 -0.267 -2.060 1.00 0.00 C ATOM 706 C THR A 44 -4.166 -1.566 -2.226 1.00 0.00 C ATOM 707 O THR A 44 -4.706 -2.649 -2.013 1.00 0.00 O ATOM 708 CB THR A 44 -5.166 0.387 -3.425 1.00 0.00 C ATOM 709 OG1 THR A 44 -5.834 1.629 -3.286 1.00 0.00 O ATOM 710 CG2 THR A 44 -5.980 -0.467 -4.373 1.00 0.00 C ATOM 0 H THR A 44 -3.786 1.425 -1.640 1.00 0.00 H new ATOM 0 HA THR A 44 -5.913 -0.508 -1.615 1.00 0.00 H new ATOM 0 HB THR A 44 -4.169 0.520 -3.844 1.00 0.00 H new ATOM 0 HG1 THR A 44 -5.273 2.246 -2.771 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.098 0.055 -5.323 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.467 -1.414 -4.541 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.962 -0.657 -3.939 1.00 0.00 H new ATOM 718 N LEU A 45 -2.898 -1.457 -2.621 1.00 0.00 N ATOM 719 CA LEU A 45 -2.059 -2.647 -2.826 1.00 0.00 C ATOM 720 C LEU A 45 -2.173 -3.621 -1.651 1.00 0.00 C ATOM 721 O LEU A 45 -2.491 -4.797 -1.839 1.00 0.00 O ATOM 722 CB LEU A 45 -0.584 -2.271 -3.043 1.00 0.00 C ATOM 723 CG LEU A 45 -0.186 -1.999 -4.498 1.00 0.00 C ATOM 724 CD1 LEU A 45 -0.378 -3.248 -5.347 1.00 0.00 C ATOM 725 CD2 LEU A 45 -0.974 -0.831 -5.070 1.00 0.00 C ATOM 0 H LEU A 45 -2.429 -0.570 -2.805 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.428 -3.138 -3.726 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.361 -1.384 -2.450 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.040 -3.077 -2.657 1.00 0.00 H new ATOM 0 HG LEU A 45 0.870 -1.731 -4.516 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.090 -3.036 -6.377 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.243 -4.053 -4.955 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.425 -3.550 -5.318 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.672 -0.660 -6.103 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -2.039 -1.060 -5.036 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.776 0.065 -4.481 1.00 0.00 H new ATOM 736 N LYS A 46 -1.922 -3.129 -0.439 1.00 0.00 N ATOM 737 CA LYS A 46 -2.010 -3.973 0.753 1.00 0.00 C ATOM 738 C LYS A 46 -3.426 -4.529 0.913 1.00 0.00 C ATOM 739 O LYS A 46 -3.624 -5.744 1.003 1.00 0.00 O ATOM 740 CB LYS A 46 -1.601 -3.197 2.014 1.00 0.00 C ATOM 741 CG LYS A 46 -1.950 -1.716 1.984 1.00 0.00 C ATOM 742 CD LYS A 46 -2.225 -1.183 3.380 1.00 0.00 C ATOM 743 CE LYS A 46 -3.715 -1.145 3.682 1.00 0.00 C ATOM 744 NZ LYS A 46 -4.263 -2.503 3.954 1.00 0.00 N ATOM 0 H LYS A 46 -1.659 -2.161 -0.256 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.317 -4.804 0.625 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.083 -3.654 2.879 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.525 -3.301 2.157 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.130 -1.156 1.534 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -2.826 -1.560 1.354 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.720 -1.810 4.115 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -1.808 -0.180 3.476 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.894 -0.502 4.544 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.245 -0.702 2.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.296 -2.490 3.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.847 -3.185 3.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -4.028 -2.783 4.928 1.00 0.00 H new ATOM 758 N ASP A 47 -4.409 -3.629 0.943 1.00 0.00 N ATOM 759 CA ASP A 47 -5.807 -4.019 1.087 1.00 0.00 C ATOM 760 C ASP A 47 -6.236 -4.960 -0.034 1.00 0.00 C ATOM 761 O ASP A 47 -7.176 -5.740 0.122 1.00 0.00 O ATOM 762 CB ASP A 47 -6.704 -2.780 1.096 1.00 0.00 C ATOM 763 CG ASP A 47 -8.058 -3.050 1.723 1.00 0.00 C ATOM 764 OD1 ASP A 47 -8.154 -3.011 2.967 1.00 0.00 O ATOM 765 OD2 ASP A 47 -9.023 -3.299 0.968 1.00 0.00 O ATOM 0 H ASP A 47 -4.260 -2.623 0.869 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.911 -4.546 2.035 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.207 -1.979 1.643 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.844 -2.429 0.074 1.00 0.00 H new ATOM 770 N GLU A 48 -5.544 -4.881 -1.165 1.00 0.00 N ATOM 771 CA GLU A 48 -5.854 -5.724 -2.312 1.00 0.00 C ATOM 772 C GLU A 48 -5.459 -7.165 -2.035 1.00 0.00 C ATOM 773 O GLU A 48 -6.079 -8.098 -2.544 1.00 0.00 O ATOM 774 CB GLU A 48 -5.139 -5.212 -3.565 1.00 0.00 C ATOM 775 CG GLU A 48 -6.085 -4.718 -4.648 1.00 0.00 C ATOM 776 CD GLU A 48 -7.103 -3.722 -4.128 1.00 0.00 C ATOM 777 OE1 GLU A 48 -6.977 -3.296 -2.960 1.00 0.00 O ATOM 778 OE2 GLU A 48 -8.028 -3.366 -4.890 1.00 0.00 O ATOM 0 H GLU A 48 -4.764 -4.241 -1.311 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.929 -5.684 -2.485 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.467 -4.401 -3.284 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -4.520 -6.012 -3.972 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -5.506 -4.255 -5.447 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -6.607 -5.570 -5.085 1.00 0.00 H new ATOM 785 N ILE A 49 -4.424 -7.345 -1.223 1.00 0.00 N ATOM 786 CA ILE A 49 -3.958 -8.681 -0.882 1.00 0.00 C ATOM 787 C ILE A 49 -4.876 -9.331 0.144 1.00 0.00 C ATOM 788 O ILE A 49 -5.138 -10.532 0.079 1.00 0.00 O ATOM 789 CB ILE A 49 -2.520 -8.679 -0.326 1.00 0.00 C ATOM 790 CG1 ILE A 49 -1.624 -7.721 -1.112 1.00 0.00 C ATOM 791 CG2 ILE A 49 -1.950 -10.087 -0.367 1.00 0.00 C ATOM 792 CD1 ILE A 49 -0.633 -6.981 -0.241 1.00 0.00 C ATOM 0 H ILE A 49 -3.895 -6.587 -0.791 1.00 0.00 H new ATOM 0 HA ILE A 49 -3.969 -9.252 -1.810 1.00 0.00 H new ATOM 0 HB ILE A 49 -2.552 -8.334 0.707 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -1.081 -8.283 -1.872 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -2.248 -6.997 -1.636 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -0.934 -10.080 0.027 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -2.569 -10.748 0.239 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.937 -10.445 -1.397 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -0.028 -6.318 -0.860 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -1.171 -6.393 0.503 1.00 0.00 H new ATOM 0 HD13 ILE A 49 0.015 -7.698 0.263 1.00 0.00 H new ATOM 804 N LYS A 50 -5.365 -8.536 1.093 1.00 0.00 N ATOM 805 CA LYS A 50 -6.259 -9.067 2.124 1.00 0.00 C ATOM 806 C LYS A 50 -7.687 -9.186 1.604 1.00 0.00 C ATOM 807 O LYS A 50 -8.379 -10.166 1.883 1.00 0.00 O ATOM 808 CB LYS A 50 -6.241 -8.211 3.396 1.00 0.00 C ATOM 809 CG LYS A 50 -6.104 -6.719 3.151 1.00 0.00 C ATOM 810 CD LYS A 50 -4.748 -6.215 3.607 1.00 0.00 C ATOM 811 CE LYS A 50 -4.785 -5.751 5.053 1.00 0.00 C ATOM 812 NZ LYS A 50 -4.658 -6.888 6.007 1.00 0.00 N ATOM 0 H LYS A 50 -5.163 -7.539 1.172 1.00 0.00 H new ATOM 0 HA LYS A 50 -5.888 -10.060 2.378 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -7.160 -8.392 3.953 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.416 -8.540 4.028 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -6.236 -6.508 2.090 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -6.892 -6.186 3.683 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -4.008 -7.008 3.497 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -4.431 -5.391 2.967 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -3.977 -5.040 5.226 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -5.720 -5.223 5.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -4.586 -6.521 6.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -5.495 -7.501 5.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -3.805 -7.438 5.780 1.00 0.00 H new ATOM 826 N THR A 51 -8.125 -8.186 0.846 1.00 0.00 N ATOM 827 CA THR A 51 -9.472 -8.185 0.289 1.00 0.00 C ATOM 828 C THR A 51 -9.541 -9.042 -0.971 1.00 0.00 C ATOM 829 O THR A 51 -10.558 -9.679 -1.246 1.00 0.00 O ATOM 830 CB THR A 51 -9.918 -6.758 -0.026 1.00 0.00 C ATOM 831 OG1 THR A 51 -9.500 -5.865 0.993 1.00 0.00 O ATOM 832 CG2 THR A 51 -11.417 -6.617 -0.171 1.00 0.00 C ATOM 0 H THR A 51 -7.567 -7.367 0.604 1.00 0.00 H new ATOM 0 HA THR A 51 -10.145 -8.611 1.034 1.00 0.00 H new ATOM 0 HB THR A 51 -9.452 -6.515 -0.981 1.00 0.00 H new ATOM 0 HG1 THR A 51 -8.830 -5.247 0.632 1.00 0.00 H new ATOM 0 HG21 THR A 51 -11.665 -5.579 -0.394 1.00 0.00 H new ATOM 0 HG22 THR A 51 -11.766 -7.256 -0.982 1.00 0.00 H new ATOM 0 HG23 THR A 51 -11.902 -6.914 0.759 1.00 0.00 H new