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= -0.458 K(o=-0.46,f=-4.3!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -135:sc= 1.17 (180deg=-0.249) USER MOD Single : A 25 THR OG1 : rot 141:sc= -0.245 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+ 171:sc= -0.217 (180deg=-0.459) USER MOD Single : A 35 ASN :FLIP amide:sc= 0.584 F(o=-0.063,f=0.58) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.786 USER MOD Single : A 44 THR OG1 : rot -102:sc= 0.759 USER MOD Single : A 46 LYS NZ :NH3+ 159:sc= -1.05 (180deg=-1.61) USER MOD Single : A 50 LYS NZ :NH3+ -139:sc= -2.05! (180deg=-3.28!) USER MOD Single : A 51 THR OG1 : rot 98:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 3.233 8.710 3.291 1.00 0.00 N ATOM 146 CA LEU A 9 3.460 7.397 2.702 1.00 0.00 C ATOM 147 C LEU A 9 4.014 6.461 3.758 1.00 0.00 C ATOM 148 O LEU A 9 3.609 5.305 3.866 1.00 0.00 O ATOM 149 CB LEU A 9 4.430 7.486 1.525 1.00 0.00 C ATOM 150 CG LEU A 9 3.833 8.057 0.236 1.00 0.00 C ATOM 151 CD1 LEU A 9 2.727 7.152 -0.285 1.00 0.00 C ATOM 152 CD2 LEU A 9 3.306 9.464 0.472 1.00 0.00 C ATOM 0 HA LEU A 9 2.510 7.012 2.330 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.279 8.103 1.819 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.818 6.489 1.317 1.00 0.00 H new ATOM 0 HG LEU A 9 4.620 8.106 -0.517 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.314 7.573 -1.202 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.134 6.162 -0.492 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.940 7.071 0.464 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.885 9.855 -0.454 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.533 9.439 1.240 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.122 10.108 0.800 1.00 0.00 H new ATOM 164 N LYS A 10 4.934 6.996 4.549 1.00 0.00 N ATOM 165 CA LYS A 10 5.559 6.252 5.631 1.00 0.00 C ATOM 166 C LYS A 10 4.502 5.514 6.443 1.00 0.00 C ATOM 167 O LYS A 10 4.714 4.389 6.895 1.00 0.00 O ATOM 168 CB LYS A 10 6.332 7.224 6.520 1.00 0.00 C ATOM 169 CG LYS A 10 7.819 6.922 6.599 1.00 0.00 C ATOM 170 CD LYS A 10 8.108 5.785 7.565 1.00 0.00 C ATOM 171 CE LYS A 10 9.568 5.758 7.974 1.00 0.00 C ATOM 172 NZ LYS A 10 9.784 4.954 9.211 1.00 0.00 N ATOM 0 H LYS A 10 5.267 7.956 4.458 1.00 0.00 H new ATOM 0 HA LYS A 10 6.246 5.513 5.218 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.195 8.237 6.142 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.910 7.199 7.525 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.191 6.662 5.608 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.356 7.816 6.917 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.483 5.892 8.452 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.842 4.836 7.100 1.00 0.00 H new ATOM 0 HE2 LYS A 10 10.165 5.342 7.162 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.918 6.777 8.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.794 4.960 9.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.235 5.365 9.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.474 3.975 9.047 1.00 0.00 H new ATOM 186 N GLN A 11 3.354 6.162 6.605 1.00 0.00 N ATOM 187 CA GLN A 11 2.238 5.587 7.341 1.00 0.00 C ATOM 188 C GLN A 11 1.644 4.416 6.565 1.00 0.00 C ATOM 189 O GLN A 11 1.273 3.396 7.143 1.00 0.00 O ATOM 190 CB GLN A 11 1.176 6.657 7.593 1.00 0.00 C ATOM 191 CG GLN A 11 -0.092 6.126 8.246 1.00 0.00 C ATOM 192 CD GLN A 11 0.096 5.822 9.718 1.00 0.00 C ATOM 193 OE1 GLN A 11 1.124 5.281 10.127 1.00 0.00 O ATOM 194 NE2 GLN A 11 -0.901 6.168 10.527 1.00 0.00 N ATOM 0 H GLN A 11 3.173 7.094 6.232 1.00 0.00 H new ATOM 0 HA GLN A 11 2.597 5.217 8.301 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.601 7.435 8.227 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.915 7.127 6.645 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -0.891 6.858 8.129 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.411 5.221 7.729 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.735 6.614 10.146 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -0.831 5.987 11.528 1.00 0.00 H new ATOM 203 N ALA A 12 1.565 4.575 5.247 1.00 0.00 N ATOM 204 CA ALA A 12 1.032 3.534 4.381 1.00 0.00 C ATOM 205 C ALA A 12 2.026 2.390 4.241 1.00 0.00 C ATOM 206 O ALA A 12 1.661 1.219 4.336 1.00 0.00 O ATOM 207 CB ALA A 12 0.692 4.108 3.013 1.00 0.00 C ATOM 0 H ALA A 12 1.865 5.418 4.757 1.00 0.00 H new ATOM 0 HA ALA A 12 0.121 3.144 4.834 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.294 3.318 2.376 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.054 4.895 3.124 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.592 4.523 2.558 1.00 0.00 H new ATOM 213 N LYS A 13 3.292 2.741 4.022 1.00 0.00 N ATOM 214 CA LYS A 13 4.346 1.743 3.876 1.00 0.00 C ATOM 215 C LYS A 13 4.431 0.865 5.119 1.00 0.00 C ATOM 216 O LYS A 13 4.415 -0.363 5.025 1.00 0.00 O ATOM 217 CB LYS A 13 5.693 2.426 3.626 1.00 0.00 C ATOM 218 CG LYS A 13 5.714 3.289 2.375 1.00 0.00 C ATOM 219 CD LYS A 13 7.105 3.838 2.104 1.00 0.00 C ATOM 220 CE LYS A 13 7.569 4.757 3.221 1.00 0.00 C ATOM 221 NZ LYS A 13 8.933 5.296 2.968 1.00 0.00 N ATOM 0 H LYS A 13 3.611 3.707 3.942 1.00 0.00 H new ATOM 0 HA LYS A 13 4.104 1.113 3.020 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.943 3.044 4.488 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.468 1.664 3.545 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.380 2.701 1.520 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.011 4.114 2.489 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.808 3.012 1.995 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.105 4.383 1.160 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.866 5.583 3.326 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.564 4.212 4.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.212 5.918 3.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 9.609 4.509 2.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.933 5.838 2.080 1.00 0.00 H new ATOM 235 N GLU A 14 4.513 1.500 6.284 1.00 0.00 N ATOM 236 CA GLU A 14 4.591 0.770 7.546 1.00 0.00 C ATOM 237 C GLU A 14 3.366 -0.118 7.725 1.00 0.00 C ATOM 238 O GLU A 14 3.464 -1.237 8.227 1.00 0.00 O ATOM 239 CB GLU A 14 4.713 1.736 8.730 1.00 0.00 C ATOM 240 CG GLU A 14 6.018 2.517 8.753 1.00 0.00 C ATOM 241 CD GLU A 14 6.806 2.290 10.022 1.00 0.00 C ATOM 242 OE1 GLU A 14 6.345 2.736 11.094 1.00 0.00 O ATOM 243 OE2 GLU A 14 7.890 1.673 9.950 1.00 0.00 O ATOM 0 H GLU A 14 4.527 2.515 6.381 1.00 0.00 H new ATOM 0 HA GLU A 14 5.482 0.143 7.517 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.880 2.439 8.701 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.622 1.172 9.658 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.626 2.228 7.895 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.803 3.580 8.648 1.00 0.00 H new ATOM 250 N GLU A 15 2.210 0.387 7.303 1.00 0.00 N ATOM 251 CA GLU A 15 0.966 -0.364 7.409 1.00 0.00 C ATOM 252 C GLU A 15 0.981 -1.556 6.459 1.00 0.00 C ATOM 253 O GLU A 15 0.427 -2.613 6.761 1.00 0.00 O ATOM 254 CB GLU A 15 -0.230 0.540 7.101 1.00 0.00 C ATOM 255 CG GLU A 15 -0.940 1.053 8.345 1.00 0.00 C ATOM 256 CD GLU A 15 -2.437 0.811 8.303 1.00 0.00 C ATOM 257 OE1 GLU A 15 -2.851 -0.365 8.378 1.00 0.00 O ATOM 258 OE2 GLU A 15 -3.196 1.798 8.197 1.00 0.00 O ATOM 0 H GLU A 15 2.110 1.312 6.885 1.00 0.00 H new ATOM 0 HA GLU A 15 0.872 -0.733 8.430 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.110 1.390 6.510 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.943 -0.010 6.487 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.521 0.565 9.225 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.751 2.121 8.452 1.00 0.00 H new ATOM 265 N ALA A 16 1.624 -1.376 5.309 1.00 0.00 N ATOM 266 CA ALA A 16 1.718 -2.438 4.315 1.00 0.00 C ATOM 267 C ALA A 16 2.428 -3.656 4.893 1.00 0.00 C ATOM 268 O ALA A 16 1.953 -4.785 4.760 1.00 0.00 O ATOM 269 CB ALA A 16 2.445 -1.934 3.074 1.00 0.00 C ATOM 0 H ALA A 16 2.086 -0.506 5.044 1.00 0.00 H new ATOM 0 HA ALA A 16 0.709 -2.737 4.031 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.509 -2.736 2.339 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.897 -1.094 2.647 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.450 -1.611 3.347 1.00 0.00 H new ATOM 275 N ILE A 17 3.564 -3.420 5.544 1.00 0.00 N ATOM 276 CA ILE A 17 4.334 -4.496 6.151 1.00 0.00 C ATOM 277 C ILE A 17 3.643 -5.017 7.411 1.00 0.00 C ATOM 278 O ILE A 17 3.437 -6.218 7.569 1.00 0.00 O ATOM 279 CB ILE A 17 5.778 -4.048 6.501 1.00 0.00 C ATOM 280 CG1 ILE A 17 6.532 -5.186 7.207 1.00 0.00 C ATOM 281 CG2 ILE A 17 5.762 -2.802 7.375 1.00 0.00 C ATOM 282 CD1 ILE A 17 6.403 -6.513 6.495 1.00 0.00 C ATOM 0 H ILE A 17 3.970 -2.492 5.663 1.00 0.00 H new ATOM 0 HA ILE A 17 4.393 -5.297 5.414 1.00 0.00 H new ATOM 0 HB ILE A 17 6.295 -3.806 5.573 1.00 0.00 H new ATOM 0 HG12 ILE A 17 7.587 -4.922 7.284 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.154 -5.288 8.224 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.785 -2.507 7.607 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.262 -1.992 6.844 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.227 -3.014 8.301 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.957 -7.275 7.043 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.352 -6.797 6.442 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.807 -6.425 5.486 1.00 0.00 H new ATOM 294 N LYS A 18 3.280 -4.093 8.293 1.00 0.00 N ATOM 295 CA LYS A 18 2.604 -4.422 9.543 1.00 0.00 C ATOM 296 C LYS A 18 1.343 -5.225 9.270 1.00 0.00 C ATOM 297 O LYS A 18 1.119 -6.269 9.878 1.00 0.00 O ATOM 298 CB LYS A 18 2.257 -3.146 10.310 1.00 0.00 C ATOM 299 CG LYS A 18 1.563 -3.403 11.637 1.00 0.00 C ATOM 300 CD LYS A 18 2.563 -3.739 12.732 1.00 0.00 C ATOM 301 CE LYS A 18 2.782 -5.239 12.849 1.00 0.00 C ATOM 302 NZ LYS A 18 2.364 -5.751 14.180 1.00 0.00 N ATOM 0 H LYS A 18 3.446 -3.095 8.162 1.00 0.00 H new ATOM 0 HA LYS A 18 3.278 -5.026 10.150 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.171 -2.581 10.491 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.615 -2.522 9.689 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.988 -2.523 11.925 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.854 -4.224 11.525 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.513 -3.247 12.521 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.206 -3.348 13.684 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.219 -5.751 12.068 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.835 -5.467 12.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.090 -6.399 14.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.248 -4.954 14.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.461 -6.259 14.089 1.00 0.00 H new ATOM 316 N GLU A 19 0.529 -4.742 8.337 1.00 0.00 N ATOM 317 CA GLU A 19 -0.700 -5.447 7.981 1.00 0.00 C ATOM 318 C GLU A 19 -0.350 -6.859 7.556 1.00 0.00 C ATOM 319 O GLU A 19 -0.989 -7.824 7.976 1.00 0.00 O ATOM 320 CB GLU A 19 -1.469 -4.726 6.865 1.00 0.00 C ATOM 321 CG GLU A 19 -2.770 -5.414 6.489 1.00 0.00 C ATOM 322 CD GLU A 19 -3.987 -4.712 7.060 1.00 0.00 C ATOM 323 OE1 GLU A 19 -3.884 -4.159 8.175 1.00 0.00 O ATOM 324 OE2 GLU A 19 -5.043 -4.718 6.394 1.00 0.00 O ATOM 0 H GLU A 19 0.693 -3.878 7.820 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.353 -5.470 8.854 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.684 -3.706 7.183 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.834 -4.658 5.982 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.855 -5.454 5.403 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.748 -6.444 6.846 1.00 0.00 H new ATOM 331 N LEU A 20 0.703 -6.979 6.753 1.00 0.00 N ATOM 332 CA LEU A 20 1.167 -8.278 6.318 1.00 0.00 C ATOM 333 C LEU A 20 1.663 -9.053 7.528 1.00 0.00 C ATOM 334 O LEU A 20 1.523 -10.268 7.605 1.00 0.00 O ATOM 335 CB LEU A 20 2.287 -8.114 5.299 1.00 0.00 C ATOM 336 CG LEU A 20 2.101 -8.922 4.018 1.00 0.00 C ATOM 337 CD1 LEU A 20 1.236 -8.139 3.049 1.00 0.00 C ATOM 338 CD2 LEU A 20 3.448 -9.256 3.397 1.00 0.00 C ATOM 0 H LEU A 20 1.244 -6.192 6.395 1.00 0.00 H new ATOM 0 HA LEU A 20 0.350 -8.825 5.847 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.373 -7.059 5.039 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.229 -8.405 5.764 1.00 0.00 H new ATOM 0 HG LEU A 20 1.603 -9.862 4.255 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.102 -8.715 2.133 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.263 -7.947 3.502 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.720 -7.191 2.814 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.295 -9.832 2.485 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.978 -8.334 3.159 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.038 -9.842 4.102 1.00 0.00 H new ATOM 350 N VAL A 21 2.229 -8.308 8.479 1.00 0.00 N ATOM 351 CA VAL A 21 2.741 -8.909 9.707 1.00 0.00 C ATOM 352 C VAL A 21 1.593 -9.386 10.593 1.00 0.00 C ATOM 353 O VAL A 21 1.703 -10.399 11.276 1.00 0.00 O ATOM 354 CB VAL A 21 3.631 -7.937 10.518 1.00 0.00 C ATOM 355 CG1 VAL A 21 4.252 -8.656 11.709 1.00 0.00 C ATOM 356 CG2 VAL A 21 4.715 -7.337 9.631 1.00 0.00 C ATOM 0 H VAL A 21 2.343 -7.296 8.422 1.00 0.00 H new ATOM 0 HA VAL A 21 3.355 -9.756 9.400 1.00 0.00 H new ATOM 0 HB VAL A 21 3.006 -7.125 10.891 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.875 -7.960 12.270 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.462 -9.038 12.356 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.864 -9.486 11.355 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.331 -6.656 10.219 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.339 -8.135 9.229 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.252 -6.790 8.810 1.00 0.00 H new ATOM 366 N ASP A 22 0.483 -8.636 10.572 1.00 0.00 N ATOM 367 CA ASP A 22 -0.682 -8.987 11.377 1.00 0.00 C ATOM 368 C ASP A 22 -1.574 -9.993 10.655 1.00 0.00 C ATOM 369 O ASP A 22 -2.323 -10.736 11.290 1.00 0.00 O ATOM 370 CB ASP A 22 -1.486 -7.733 11.712 1.00 0.00 C ATOM 371 CG ASP A 22 -1.104 -7.143 13.055 1.00 0.00 C ATOM 372 OD1 ASP A 22 0.105 -6.931 13.288 1.00 0.00 O ATOM 373 OD2 ASP A 22 -2.013 -6.891 13.874 1.00 0.00 O ATOM 0 H ASP A 22 0.373 -7.792 10.011 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.325 -9.447 12.298 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.331 -6.987 10.933 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.549 -7.976 11.714 1.00 0.00 H new ATOM 378 N ALA A 23 -1.490 -10.021 9.331 1.00 0.00 N ATOM 379 CA ALA A 23 -2.300 -10.931 8.531 1.00 0.00 C ATOM 380 C ALA A 23 -1.442 -12.031 7.907 1.00 0.00 C ATOM 381 O ALA A 23 -1.461 -13.175 8.356 1.00 0.00 O ATOM 382 CB ALA A 23 -3.048 -10.172 7.456 1.00 0.00 C ATOM 0 H ALA A 23 -0.868 -9.423 8.787 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.025 -11.403 9.194 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -3.647 -10.868 6.869 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.701 -9.433 7.920 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -2.335 -9.668 6.804 1.00 0.00 H new ATOM 388 N GLY A 24 -0.698 -11.676 6.866 1.00 0.00 N ATOM 389 CA GLY A 24 0.148 -12.644 6.193 1.00 0.00 C ATOM 390 C GLY A 24 -0.383 -13.016 4.823 1.00 0.00 C ATOM 391 O GLY A 24 -1.429 -13.654 4.707 1.00 0.00 O ATOM 0 H GLY A 24 -0.665 -10.734 6.476 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.154 -12.236 6.092 1.00 0.00 H new ATOM 0 HA3 GLY A 24 0.228 -13.542 6.806 1.00 0.00 H new ATOM 395 N THR A 25 0.330 -12.605 3.781 1.00 0.00 N ATOM 396 CA THR A 25 -0.084 -12.889 2.411 1.00 0.00 C ATOM 397 C THR A 25 1.070 -12.695 1.438 1.00 0.00 C ATOM 398 O THR A 25 2.228 -12.575 1.844 1.00 0.00 O ATOM 399 CB THR A 25 -1.256 -11.988 2.017 1.00 0.00 C ATOM 400 OG1 THR A 25 -1.934 -12.518 0.891 1.00 0.00 O ATOM 401 CG2 THR A 25 -0.842 -10.569 1.682 1.00 0.00 C ATOM 0 H THR A 25 1.198 -12.074 3.858 1.00 0.00 H new ATOM 0 HA THR A 25 -0.400 -13.931 2.363 1.00 0.00 H new ATOM 0 HB THR A 25 -1.904 -11.957 2.893 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.900 -12.391 1.001 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.723 -9.987 1.412 1.00 0.00 H new ATOM 0 HG22 THR A 25 -0.360 -10.116 2.549 1.00 0.00 H new ATOM 0 HG23 THR A 25 -0.145 -10.582 0.844 1.00 0.00 H new ATOM 409 N ALA A 26 0.741 -12.674 0.158 1.00 0.00 N ATOM 410 CA ALA A 26 1.732 -12.494 -0.889 1.00 0.00 C ATOM 411 C ALA A 26 2.492 -11.186 -0.706 1.00 0.00 C ATOM 412 O ALA A 26 2.147 -10.166 -1.300 1.00 0.00 O ATOM 413 CB ALA A 26 1.046 -12.528 -2.242 1.00 0.00 C ATOM 0 H ALA A 26 -0.214 -12.780 -0.184 1.00 0.00 H new ATOM 0 HA ALA A 26 2.457 -13.306 -0.831 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.788 -12.393 -3.029 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.548 -13.489 -2.373 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.309 -11.727 -2.297 1.00 0.00 H new ATOM 419 N GLU A 27 3.531 -11.226 0.122 1.00 0.00 N ATOM 420 CA GLU A 27 4.346 -10.047 0.392 1.00 0.00 C ATOM 421 C GLU A 27 4.755 -9.351 -0.904 1.00 0.00 C ATOM 422 O GLU A 27 4.961 -8.139 -0.928 1.00 0.00 O ATOM 423 CB GLU A 27 5.586 -10.426 1.192 1.00 0.00 C ATOM 424 CG GLU A 27 6.431 -11.502 0.527 1.00 0.00 C ATOM 425 CD GLU A 27 7.181 -12.362 1.530 1.00 0.00 C ATOM 426 OE1 GLU A 27 7.823 -11.789 2.435 1.00 0.00 O ATOM 427 OE2 GLU A 27 7.124 -13.606 1.409 1.00 0.00 O ATOM 0 H GLU A 27 3.829 -12.065 0.619 1.00 0.00 H new ATOM 0 HA GLU A 27 3.743 -9.354 0.979 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.197 -9.536 1.343 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.280 -10.773 2.179 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.789 -12.138 -0.082 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.146 -11.031 -0.148 1.00 0.00 H new ATOM 434 N LYS A 28 4.875 -10.130 -1.980 1.00 0.00 N ATOM 435 CA LYS A 28 5.258 -9.589 -3.284 1.00 0.00 C ATOM 436 C LYS A 28 4.487 -8.306 -3.588 1.00 0.00 C ATOM 437 O LYS A 28 5.049 -7.334 -4.098 1.00 0.00 O ATOM 438 CB LYS A 28 5.009 -10.624 -4.382 1.00 0.00 C ATOM 439 CG LYS A 28 6.248 -10.954 -5.200 1.00 0.00 C ATOM 440 CD LYS A 28 7.252 -11.746 -4.392 1.00 0.00 C ATOM 441 CE LYS A 28 8.290 -12.403 -5.286 1.00 0.00 C ATOM 442 NZ LYS A 28 9.149 -11.402 -5.970 1.00 0.00 N ATOM 0 H LYS A 28 4.713 -11.137 -1.974 1.00 0.00 H new ATOM 0 HA LYS A 28 6.322 -9.353 -3.255 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.629 -11.539 -3.928 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.231 -10.253 -5.050 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.961 -11.524 -6.084 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.709 -10.031 -5.552 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.748 -11.087 -3.679 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.733 -12.510 -3.812 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.914 -13.068 -4.689 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.788 -13.020 -6.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.843 -11.892 -6.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.558 -10.783 -6.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.648 -10.830 -5.260 1.00 0.00 H new ATOM 456 N TYR A 29 3.200 -8.301 -3.261 1.00 0.00 N ATOM 457 CA TYR A 29 2.371 -7.129 -3.492 1.00 0.00 C ATOM 458 C TYR A 29 2.899 -5.956 -2.677 1.00 0.00 C ATOM 459 O TYR A 29 2.878 -4.810 -3.126 1.00 0.00 O ATOM 460 CB TYR A 29 0.916 -7.420 -3.128 1.00 0.00 C ATOM 461 CG TYR A 29 -0.013 -7.425 -4.305 1.00 0.00 C ATOM 462 CD1 TYR A 29 -0.179 -6.301 -5.101 1.00 0.00 C ATOM 463 CD2 TYR A 29 -0.730 -8.566 -4.618 1.00 0.00 C ATOM 464 CE1 TYR A 29 -1.038 -6.319 -6.180 1.00 0.00 C ATOM 465 CE2 TYR A 29 -1.585 -8.594 -5.689 1.00 0.00 C ATOM 466 CZ TYR A 29 -1.741 -7.469 -6.473 1.00 0.00 C ATOM 467 OH TYR A 29 -2.599 -7.495 -7.547 1.00 0.00 O ATOM 0 H TYR A 29 2.712 -9.091 -2.838 1.00 0.00 H new ATOM 0 HA TYR A 29 2.411 -6.872 -4.551 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.862 -8.388 -2.631 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.574 -6.674 -2.411 1.00 0.00 H new ATOM 0 HD1 TYR A 29 0.371 -5.400 -4.873 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.614 -9.450 -4.008 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.159 -5.438 -6.792 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.135 -9.494 -5.919 1.00 0.00 H new ATOM 0 HH TYR A 29 -3.013 -8.381 -7.613 1.00 0.00 H new ATOM 477 N ILE A 30 3.396 -6.259 -1.481 1.00 0.00 N ATOM 478 CA ILE A 30 3.958 -5.239 -0.608 1.00 0.00 C ATOM 479 C ILE A 30 5.188 -4.633 -1.256 1.00 0.00 C ATOM 480 O ILE A 30 5.474 -3.449 -1.091 1.00 0.00 O ATOM 481 CB ILE A 30 4.319 -5.814 0.777 1.00 0.00 C ATOM 482 CG1 ILE A 30 3.091 -6.470 1.414 1.00 0.00 C ATOM 483 CG2 ILE A 30 4.870 -4.719 1.682 1.00 0.00 C ATOM 484 CD1 ILE A 30 1.776 -5.863 0.966 1.00 0.00 C ATOM 0 H ILE A 30 3.420 -7.203 -1.096 1.00 0.00 H new ATOM 0 HA ILE A 30 3.203 -4.467 -0.460 1.00 0.00 H new ATOM 0 HB ILE A 30 5.091 -6.573 0.649 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.091 -7.533 1.173 1.00 0.00 H new ATOM 0 HG13 ILE A 30 3.168 -6.389 2.498 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.119 -5.142 2.655 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.766 -4.291 1.232 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.119 -3.939 1.808 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.951 -6.378 1.458 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.754 -4.806 1.232 1.00 0.00 H new ATOM 0 HD13 ILE A 30 1.676 -5.968 -0.114 1.00 0.00 H new ATOM 496 N LYS A 31 5.895 -5.448 -2.023 1.00 0.00 N ATOM 497 CA LYS A 31 7.073 -4.980 -2.733 1.00 0.00 C ATOM 498 C LYS A 31 6.656 -3.923 -3.749 1.00 0.00 C ATOM 499 O LYS A 31 7.406 -2.993 -4.045 1.00 0.00 O ATOM 500 CB LYS A 31 7.782 -6.143 -3.431 1.00 0.00 C ATOM 501 CG LYS A 31 9.003 -5.717 -4.232 1.00 0.00 C ATOM 502 CD LYS A 31 9.914 -6.898 -4.531 1.00 0.00 C ATOM 503 CE LYS A 31 11.124 -6.916 -3.611 1.00 0.00 C ATOM 504 NZ LYS A 31 10.738 -6.736 -2.184 1.00 0.00 N ATOM 0 H LYS A 31 5.674 -6.433 -2.169 1.00 0.00 H new ATOM 0 HA LYS A 31 7.772 -4.543 -2.020 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.086 -6.875 -2.682 1.00 0.00 H new ATOM 0 HB3 LYS A 31 7.077 -6.641 -4.096 1.00 0.00 H new ATOM 0 HG2 LYS A 31 8.684 -5.257 -5.167 1.00 0.00 H new ATOM 0 HG3 LYS A 31 9.557 -4.960 -3.677 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.356 -7.827 -4.418 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.245 -6.850 -5.568 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.655 -7.861 -3.727 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.814 -6.125 -3.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.565 -6.905 -1.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.393 -5.766 -2.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.985 -7.411 -1.940 1.00 0.00 H new ATOM 518 N LEU A 32 5.436 -4.073 -4.266 1.00 0.00 N ATOM 519 CA LEU A 32 4.887 -3.134 -5.237 1.00 0.00 C ATOM 520 C LEU A 32 4.519 -1.812 -4.564 1.00 0.00 C ATOM 521 O LEU A 32 4.611 -0.748 -5.177 1.00 0.00 O ATOM 522 CB LEU A 32 3.646 -3.736 -5.913 1.00 0.00 C ATOM 523 CG LEU A 32 3.552 -3.497 -7.421 1.00 0.00 C ATOM 524 CD1 LEU A 32 4.546 -4.378 -8.163 1.00 0.00 C ATOM 525 CD2 LEU A 32 2.136 -3.754 -7.913 1.00 0.00 C ATOM 0 H LEU A 32 4.809 -4.841 -4.025 1.00 0.00 H new ATOM 0 HA LEU A 32 5.649 -2.940 -5.992 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.636 -4.810 -5.729 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.756 -3.323 -5.439 1.00 0.00 H new ATOM 0 HG LEU A 32 3.801 -2.455 -7.622 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.465 -4.195 -9.234 1.00 0.00 H new ATOM 0 HD12 LEU A 32 5.558 -4.145 -7.830 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.328 -5.426 -7.957 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.087 -3.579 -8.988 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.859 -4.786 -7.700 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.446 -3.081 -7.404 1.00 0.00 H new ATOM 537 N ILE A 33 4.094 -1.889 -3.305 1.00 0.00 N ATOM 538 CA ILE A 33 3.706 -0.698 -2.555 1.00 0.00 C ATOM 539 C ILE A 33 4.921 0.166 -2.222 1.00 0.00 C ATOM 540 O ILE A 33 4.812 1.387 -2.108 1.00 0.00 O ATOM 541 CB ILE A 33 2.933 -1.060 -1.259 1.00 0.00 C ATOM 542 CG1 ILE A 33 3.886 -1.434 -0.116 1.00 0.00 C ATOM 543 CG2 ILE A 33 1.959 -2.196 -1.533 1.00 0.00 C ATOM 544 CD1 ILE A 33 3.939 -0.399 0.987 1.00 0.00 C ATOM 0 H ILE A 33 4.010 -2.762 -2.784 1.00 0.00 H new ATOM 0 HA ILE A 33 3.037 -0.124 -3.196 1.00 0.00 H new ATOM 0 HB ILE A 33 2.375 -0.178 -0.944 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.576 -2.389 0.307 1.00 0.00 H new ATOM 0 HG13 ILE A 33 4.888 -1.575 -0.520 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.421 -2.443 -0.618 1.00 0.00 H new ATOM 0 HG22 ILE A 33 1.248 -1.889 -2.300 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.509 -3.072 -1.878 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.632 -0.728 1.762 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.278 0.552 0.577 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.945 -0.275 1.418 1.00 0.00 H new ATOM 556 N ALA A 34 6.078 -0.473 -2.072 1.00 0.00 N ATOM 557 CA ALA A 34 7.310 0.241 -1.757 1.00 0.00 C ATOM 558 C ALA A 34 7.574 1.352 -2.770 1.00 0.00 C ATOM 559 O ALA A 34 8.185 2.369 -2.447 1.00 0.00 O ATOM 560 CB ALA A 34 8.482 -0.727 -1.712 1.00 0.00 C ATOM 0 H ALA A 34 6.187 -1.483 -2.164 1.00 0.00 H new ATOM 0 HA ALA A 34 7.196 0.701 -0.775 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.396 -0.181 -1.476 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.302 -1.481 -0.946 1.00 0.00 H new ATOM 0 HB3 ALA A 34 8.590 -1.213 -2.682 1.00 0.00 H new ATOM 566 N ASN A 35 7.108 1.145 -3.999 1.00 0.00 N ATOM 567 CA ASN A 35 7.288 2.124 -5.063 1.00 0.00 C ATOM 568 C ASN A 35 6.051 3.010 -5.216 1.00 0.00 C ATOM 569 O ASN A 35 6.036 3.934 -6.029 1.00 0.00 O ATOM 570 CB ASN A 35 7.591 1.420 -6.387 1.00 0.00 C ATOM 571 CG ASN A 35 8.424 2.270 -7.313 1.00 0.00 C ATOM 572 OD1 ASN A 35 9.669 1.857 -7.531 1.00 0.00 O flip ATOM 573 ND2 ASN A 35 7.968 3.290 -7.834 1.00 0.00 N flip ATOM 0 H ASN A 35 6.602 0.306 -4.281 1.00 0.00 H new ATOM 0 HA ASN A 35 8.132 2.759 -4.793 1.00 0.00 H new ATOM 0 HB2 ASN A 35 8.115 0.485 -6.187 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.654 1.161 -6.880 1.00 0.00 H new ATOM 0 HD21 ASN A 35 7.007 3.575 -7.642 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.551 3.849 -8.457 1.00 0.00 H new ATOM 580 N ALA A 36 5.011 2.721 -4.433 1.00 0.00 N ATOM 581 CA ALA A 36 3.772 3.488 -4.485 1.00 0.00 C ATOM 582 C ALA A 36 4.047 4.988 -4.457 1.00 0.00 C ATOM 583 O ALA A 36 4.821 5.475 -3.631 1.00 0.00 O ATOM 584 CB ALA A 36 2.860 3.099 -3.332 1.00 0.00 C ATOM 0 H ALA A 36 5.005 1.959 -3.755 1.00 0.00 H new ATOM 0 HA ALA A 36 3.274 3.254 -5.426 1.00 0.00 H new ATOM 0 HB1 ALA A 36 1.939 3.680 -3.384 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.623 2.037 -3.398 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.363 3.301 -2.386 1.00 0.00 H new ATOM 590 N LYS A 37 3.403 5.718 -5.362 1.00 0.00 N ATOM 591 CA LYS A 37 3.571 7.168 -5.438 1.00 0.00 C ATOM 592 C LYS A 37 2.259 7.874 -5.119 1.00 0.00 C ATOM 593 O LYS A 37 1.993 8.969 -5.614 1.00 0.00 O ATOM 594 CB LYS A 37 4.071 7.588 -6.825 1.00 0.00 C ATOM 595 CG LYS A 37 5.261 6.780 -7.317 1.00 0.00 C ATOM 596 CD LYS A 37 6.371 7.679 -7.842 1.00 0.00 C ATOM 597 CE LYS A 37 7.662 6.908 -8.033 1.00 0.00 C ATOM 598 NZ LYS A 37 8.839 7.671 -7.535 1.00 0.00 N ATOM 0 H LYS A 37 2.760 5.331 -6.053 1.00 0.00 H new ATOM 0 HA LYS A 37 4.317 7.460 -4.699 1.00 0.00 H new ATOM 0 HB2 LYS A 37 3.255 7.489 -7.541 1.00 0.00 H new ATOM 0 HB3 LYS A 37 4.345 8.643 -6.798 1.00 0.00 H new ATOM 0 HG2 LYS A 37 5.645 6.165 -6.503 1.00 0.00 H new ATOM 0 HG3 LYS A 37 4.939 6.100 -8.106 1.00 0.00 H new ATOM 0 HD2 LYS A 37 6.066 8.121 -8.790 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.536 8.501 -7.145 1.00 0.00 H new ATOM 0 HE2 LYS A 37 7.598 5.955 -7.508 1.00 0.00 H new ATOM 0 HE3 LYS A 37 7.797 6.681 -9.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 9.703 7.112 -7.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 8.915 8.569 -8.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 8.722 7.866 -6.520 1.00 0.00 H new ATOM 612 N THR A 38 1.444 7.234 -4.287 1.00 0.00 N ATOM 613 CA THR A 38 0.156 7.789 -3.893 1.00 0.00 C ATOM 614 C THR A 38 -0.366 7.097 -2.640 1.00 0.00 C ATOM 615 O THR A 38 -0.318 5.872 -2.533 1.00 0.00 O ATOM 616 CB THR A 38 -0.858 7.642 -5.029 1.00 0.00 C ATOM 617 OG1 THR A 38 -0.204 7.606 -6.285 1.00 0.00 O ATOM 618 CG2 THR A 38 -1.877 8.760 -5.072 1.00 0.00 C ATOM 0 H THR A 38 1.655 6.327 -3.871 1.00 0.00 H new ATOM 0 HA THR A 38 0.294 8.848 -3.676 1.00 0.00 H new ATOM 0 HB THR A 38 -1.380 6.706 -4.830 1.00 0.00 H new ATOM 0 HG1 THR A 38 -0.870 7.510 -6.998 1.00 0.00 H new ATOM 0 HG21 THR A 38 -2.565 8.593 -5.901 1.00 0.00 H new ATOM 0 HG22 THR A 38 -2.435 8.780 -4.136 1.00 0.00 H new ATOM 0 HG23 THR A 38 -1.366 9.713 -5.210 1.00 0.00 H new ATOM 626 N VAL A 39 -0.860 7.887 -1.692 1.00 0.00 N ATOM 627 CA VAL A 39 -1.386 7.344 -0.444 1.00 0.00 C ATOM 628 C VAL A 39 -2.454 6.288 -0.710 1.00 0.00 C ATOM 629 O VAL A 39 -2.552 5.294 0.009 1.00 0.00 O ATOM 630 CB VAL A 39 -1.987 8.453 0.441 1.00 0.00 C ATOM 631 CG1 VAL A 39 -0.884 9.273 1.092 1.00 0.00 C ATOM 632 CG2 VAL A 39 -2.915 9.345 -0.371 1.00 0.00 C ATOM 0 H VAL A 39 -0.907 8.903 -1.764 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.547 6.885 0.079 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.574 7.982 1.230 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -1.327 10.051 1.713 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.265 8.624 1.711 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -0.268 9.733 0.319 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -3.329 10.121 0.273 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.356 9.808 -1.184 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.726 8.746 -0.784 1.00 0.00 H new ATOM 642 N GLU A 40 -3.255 6.510 -1.745 1.00 0.00 N ATOM 643 CA GLU A 40 -4.318 5.578 -2.102 1.00 0.00 C ATOM 644 C GLU A 40 -3.752 4.334 -2.781 1.00 0.00 C ATOM 645 O GLU A 40 -4.248 3.225 -2.578 1.00 0.00 O ATOM 646 CB GLU A 40 -5.333 6.258 -3.023 1.00 0.00 C ATOM 647 CG GLU A 40 -6.671 5.543 -3.086 1.00 0.00 C ATOM 648 CD GLU A 40 -7.513 5.774 -1.848 1.00 0.00 C ATOM 649 OE1 GLU A 40 -7.559 6.927 -1.367 1.00 0.00 O ATOM 650 OE2 GLU A 40 -8.129 4.802 -1.359 1.00 0.00 O ATOM 0 H GLU A 40 -3.189 7.327 -2.352 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.818 5.271 -1.183 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.493 7.281 -2.682 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.915 6.319 -4.028 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.220 5.884 -3.963 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.502 4.474 -3.212 1.00 0.00 H new ATOM 657 N GLY A 41 -2.712 4.524 -3.585 1.00 0.00 N ATOM 658 CA GLY A 41 -2.100 3.408 -4.281 1.00 0.00 C ATOM 659 C GLY A 41 -1.456 2.413 -3.333 1.00 0.00 C ATOM 660 O GLY A 41 -1.362 1.224 -3.641 1.00 0.00 O ATOM 0 H GLY A 41 -2.282 5.431 -3.767 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -2.856 2.898 -4.879 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -1.347 3.785 -4.973 1.00 0.00 H new ATOM 664 N VAL A 42 -1.012 2.897 -2.178 1.00 0.00 N ATOM 665 CA VAL A 42 -0.373 2.035 -1.189 1.00 0.00 C ATOM 666 C VAL A 42 -1.419 1.327 -0.336 1.00 0.00 C ATOM 667 O VAL A 42 -1.395 0.104 -0.193 1.00 0.00 O ATOM 668 CB VAL A 42 0.593 2.819 -0.261 1.00 0.00 C ATOM 669 CG1 VAL A 42 1.814 1.978 0.095 1.00 0.00 C ATOM 670 CG2 VAL A 42 1.024 4.135 -0.896 1.00 0.00 C ATOM 0 H VAL A 42 -1.082 3.877 -1.904 1.00 0.00 H new ATOM 0 HA VAL A 42 0.210 1.302 -1.746 1.00 0.00 H new ATOM 0 HB VAL A 42 0.051 3.046 0.657 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.474 2.552 0.746 1.00 0.00 H new ATOM 0 HG12 VAL A 42 1.494 1.072 0.610 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.348 1.708 -0.816 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.700 4.660 -0.221 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.535 3.934 -1.838 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.146 4.753 -1.084 1.00 0.00 H new ATOM 680 N TRP A 43 -2.345 2.103 0.220 1.00 0.00 N ATOM 681 CA TRP A 43 -3.408 1.545 1.049 1.00 0.00 C ATOM 682 C TRP A 43 -4.220 0.521 0.261 1.00 0.00 C ATOM 683 O TRP A 43 -4.774 -0.420 0.830 1.00 0.00 O ATOM 684 CB TRP A 43 -4.332 2.657 1.554 1.00 0.00 C ATOM 685 CG TRP A 43 -4.181 2.942 3.022 1.00 0.00 C ATOM 686 CD1 TRP A 43 -4.868 2.338 4.036 1.00 0.00 C ATOM 687 CD2 TRP A 43 -3.304 3.897 3.648 1.00 0.00 C ATOM 688 NE1 TRP A 43 -4.480 2.853 5.246 1.00 0.00 N ATOM 689 CE2 TRP A 43 -3.523 3.809 5.038 1.00 0.00 C ATOM 690 CE3 TRP A 43 -2.355 4.816 3.177 1.00 0.00 C ATOM 691 CZ2 TRP A 43 -2.835 4.599 5.955 1.00 0.00 C ATOM 692 CZ3 TRP A 43 -1.675 5.600 4.092 1.00 0.00 C ATOM 693 CH2 TRP A 43 -1.918 5.486 5.464 1.00 0.00 C ATOM 0 H TRP A 43 -2.381 3.117 0.112 1.00 0.00 H new ATOM 0 HA TRP A 43 -2.947 1.050 1.904 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -4.130 3.569 0.992 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -5.366 2.379 1.350 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -5.611 1.565 3.904 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -4.846 2.569 6.155 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -2.159 4.910 2.119 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -3.019 4.514 7.016 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -0.944 6.313 3.740 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.369 6.113 6.151 1.00 0.00 H new ATOM 704 N THR A 44 -4.286 0.715 -1.053 1.00 0.00 N ATOM 705 CA THR A 44 -5.033 -0.185 -1.923 1.00 0.00 C ATOM 706 C THR A 44 -4.260 -1.475 -2.177 1.00 0.00 C ATOM 707 O THR A 44 -4.824 -2.564 -2.118 1.00 0.00 O ATOM 708 CB THR A 44 -5.348 0.501 -3.254 1.00 0.00 C ATOM 709 OG1 THR A 44 -4.180 1.076 -3.812 1.00 0.00 O ATOM 710 CG2 THR A 44 -6.386 1.595 -3.129 1.00 0.00 C ATOM 0 H THR A 44 -3.831 1.488 -1.538 1.00 0.00 H new ATOM 0 HA THR A 44 -5.966 -0.437 -1.419 1.00 0.00 H new ATOM 0 HB THR A 44 -5.745 -0.284 -3.898 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.181 2.042 -3.649 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.564 2.041 -4.107 1.00 0.00 H new ATOM 0 HG22 THR A 44 -7.316 1.173 -2.748 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.027 2.360 -2.441 1.00 0.00 H new ATOM 718 N LEU A 45 -2.969 -1.346 -2.467 1.00 0.00 N ATOM 719 CA LEU A 45 -2.128 -2.514 -2.736 1.00 0.00 C ATOM 720 C LEU A 45 -2.190 -3.524 -1.586 1.00 0.00 C ATOM 721 O LEU A 45 -2.440 -4.713 -1.807 1.00 0.00 O ATOM 722 CB LEU A 45 -0.682 -2.086 -2.999 1.00 0.00 C ATOM 723 CG LEU A 45 -0.473 -1.295 -4.292 1.00 0.00 C ATOM 724 CD1 LEU A 45 0.879 -0.600 -4.285 1.00 0.00 C ATOM 725 CD2 LEU A 45 -0.608 -2.205 -5.502 1.00 0.00 C ATOM 0 H LEU A 45 -2.482 -0.451 -2.522 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.514 -3.004 -3.630 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.338 -1.481 -2.160 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.054 -2.976 -3.028 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.246 -0.529 -4.354 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.007 -0.044 -5.213 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.931 0.087 -3.440 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.670 -1.344 -4.196 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.456 -1.625 -6.412 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.139 -2.996 -5.447 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.604 -2.647 -5.515 1.00 0.00 H new ATOM 736 N LYS A 46 -1.971 -3.053 -0.359 1.00 0.00 N ATOM 737 CA LYS A 46 -2.011 -3.924 0.814 1.00 0.00 C ATOM 738 C LYS A 46 -3.420 -4.481 1.029 1.00 0.00 C ATOM 739 O LYS A 46 -3.610 -5.693 1.171 1.00 0.00 O ATOM 740 CB LYS A 46 -1.550 -3.163 2.060 1.00 0.00 C ATOM 741 CG LYS A 46 -2.351 -1.900 2.341 1.00 0.00 C ATOM 742 CD LYS A 46 -1.521 -0.869 3.092 1.00 0.00 C ATOM 743 CE LYS A 46 -2.346 -0.152 4.148 1.00 0.00 C ATOM 744 NZ LYS A 46 -2.705 -1.054 5.278 1.00 0.00 N ATOM 0 H LYS A 46 -1.765 -2.076 -0.152 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.332 -4.759 0.640 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -1.618 -3.824 2.924 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.499 -2.897 1.944 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.700 -1.473 1.401 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.236 -2.152 2.925 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -0.670 -1.360 3.565 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -1.118 -0.141 2.387 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -1.786 0.702 4.529 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.256 0.241 3.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -2.941 -0.484 6.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.526 -1.634 5.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -1.899 -1.674 5.497 1.00 0.00 H new ATOM 758 N ASP A 47 -4.403 -3.585 1.045 1.00 0.00 N ATOM 759 CA ASP A 47 -5.796 -3.973 1.238 1.00 0.00 C ATOM 760 C ASP A 47 -6.291 -4.831 0.077 1.00 0.00 C ATOM 761 O ASP A 47 -7.228 -5.612 0.226 1.00 0.00 O ATOM 762 CB ASP A 47 -6.678 -2.731 1.377 1.00 0.00 C ATOM 763 CG ASP A 47 -7.898 -2.981 2.241 1.00 0.00 C ATOM 764 OD1 ASP A 47 -8.680 -3.898 1.913 1.00 0.00 O ATOM 765 OD2 ASP A 47 -8.072 -2.260 3.246 1.00 0.00 O ATOM 0 H ASP A 47 -4.259 -2.582 0.926 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.858 -4.562 2.153 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.092 -1.919 1.807 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.998 -2.404 0.388 1.00 0.00 H new ATOM 770 N GLU A 48 -5.654 -4.675 -1.079 1.00 0.00 N ATOM 771 CA GLU A 48 -6.029 -5.432 -2.266 1.00 0.00 C ATOM 772 C GLU A 48 -5.701 -6.906 -2.089 1.00 0.00 C ATOM 773 O GLU A 48 -6.467 -7.776 -2.502 1.00 0.00 O ATOM 774 CB GLU A 48 -5.309 -4.886 -3.503 1.00 0.00 C ATOM 775 CG GLU A 48 -6.109 -3.835 -4.255 1.00 0.00 C ATOM 776 CD GLU A 48 -5.299 -3.156 -5.340 1.00 0.00 C ATOM 777 OE1 GLU A 48 -4.803 -3.862 -6.243 1.00 0.00 O ATOM 778 OE2 GLU A 48 -5.156 -1.916 -5.289 1.00 0.00 O ATOM 0 H GLU A 48 -4.876 -4.031 -1.218 1.00 0.00 H new ATOM 0 HA GLU A 48 -7.105 -5.325 -2.407 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.355 -4.456 -3.198 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -5.085 -5.712 -4.178 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -6.988 -4.302 -4.700 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -6.469 -3.084 -3.551 1.00 0.00 H new ATOM 785 N ILE A 49 -4.560 -7.186 -1.468 1.00 0.00 N ATOM 786 CA ILE A 49 -4.146 -8.561 -1.238 1.00 0.00 C ATOM 787 C ILE A 49 -5.042 -9.226 -0.204 1.00 0.00 C ATOM 788 O ILE A 49 -5.409 -10.393 -0.343 1.00 0.00 O ATOM 789 CB ILE A 49 -2.687 -8.665 -0.758 1.00 0.00 C ATOM 790 CG1 ILE A 49 -1.787 -7.673 -1.497 1.00 0.00 C ATOM 791 CG2 ILE A 49 -2.177 -10.086 -0.947 1.00 0.00 C ATOM 792 CD1 ILE A 49 -0.924 -6.849 -0.569 1.00 0.00 C ATOM 0 H ILE A 49 -3.910 -6.482 -1.118 1.00 0.00 H new ATOM 0 HA ILE A 49 -4.231 -9.069 -2.199 1.00 0.00 H new ATOM 0 HB ILE A 49 -2.659 -8.414 0.302 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -1.147 -8.219 -2.190 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -2.407 -7.005 -2.095 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -1.144 -10.150 -0.605 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -2.794 -10.774 -0.369 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.227 -10.353 -2.003 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -0.309 -6.165 -1.155 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -1.560 -6.277 0.107 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.280 -7.510 0.011 1.00 0.00 H new ATOM 804 N LYS A 50 -5.391 -8.475 0.838 1.00 0.00 N ATOM 805 CA LYS A 50 -6.245 -9.004 1.895 1.00 0.00 C ATOM 806 C LYS A 50 -7.651 -9.286 1.373 1.00 0.00 C ATOM 807 O LYS A 50 -8.360 -10.142 1.906 1.00 0.00 O ATOM 808 CB LYS A 50 -6.302 -8.027 3.072 1.00 0.00 C ATOM 809 CG LYS A 50 -5.880 -8.648 4.391 1.00 0.00 C ATOM 810 CD LYS A 50 -4.409 -9.032 4.373 1.00 0.00 C ATOM 811 CE LYS A 50 -3.561 -8.028 5.137 1.00 0.00 C ATOM 812 NZ LYS A 50 -2.106 -8.300 4.986 1.00 0.00 N ATOM 0 H LYS A 50 -5.098 -7.507 0.972 1.00 0.00 H new ATOM 0 HA LYS A 50 -5.815 -9.945 2.239 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -5.658 -7.174 2.858 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -7.318 -7.644 3.168 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -6.065 -7.944 5.203 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -6.487 -9.531 4.591 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -4.285 -10.022 4.811 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -4.061 -9.094 3.342 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -3.781 -7.022 4.780 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -3.828 -8.057 6.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -1.630 -8.162 5.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -1.967 -9.280 4.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -1.702 -7.648 4.284 1.00 0.00 H new ATOM 826 N THR A 51 -8.048 -8.567 0.328 1.00 0.00 N ATOM 827 CA THR A 51 -9.371 -8.748 -0.263 1.00 0.00 C ATOM 828 C THR A 51 -9.403 -9.990 -1.149 1.00 0.00 C ATOM 829 O THR A 51 -10.313 -10.812 -1.049 1.00 0.00 O ATOM 830 CB THR A 51 -9.757 -7.515 -1.081 1.00 0.00 C ATOM 831 OG1 THR A 51 -9.549 -6.331 -0.331 1.00 0.00 O ATOM 832 CG2 THR A 51 -11.202 -7.525 -1.530 1.00 0.00 C ATOM 0 H THR A 51 -7.475 -7.856 -0.126 1.00 0.00 H new ATOM 0 HA THR A 51 -10.090 -8.880 0.545 1.00 0.00 H new ATOM 0 HB THR A 51 -9.118 -7.541 -1.964 1.00 0.00 H new ATOM 0 HG1 THR A 51 -8.684 -5.939 -0.572 1.00 0.00 H new ATOM 0 HG21 THR A 51 -11.411 -6.623 -2.105 1.00 0.00 H new ATOM 0 HG22 THR A 51 -11.384 -8.402 -2.152 1.00 0.00 H new ATOM 0 HG23 THR A 51 -11.854 -7.558 -0.657 1.00 0.00 H new