USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=9 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+ -144:sc= -0.441 (180deg=-2.18!) USER MOD Single : A 11 GLN : amide:sc=-0.00342 X(o=-0.0034,f=0) USER MOD Single : A 13 LYS NZ :NH3+ -145:sc= -0.25 (180deg=-1.3!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 112:sc= -2.64! USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 6:sc= -0.589 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -0.0429 X(o=-0.043,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot -81:sc= 0.0712 USER MOD Single : A 44 THR OG1 : rot 73:sc= 1.09 USER MOD Single : A 46 LYS NZ :NH3+ 175:sc= -0.881 (180deg=-0.982) USER MOD Single : A 50 LYS NZ :NH3+ 168:sc= -0.0633 (180deg=-0.228) USER MOD Single : A 51 THR OG1 : rot 68:sc= 0.388 USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 3.110 8.996 3.906 1.00 0.00 N ATOM 146 CA LEU A 9 3.335 7.762 3.160 1.00 0.00 C ATOM 147 C LEU A 9 3.907 6.717 4.092 1.00 0.00 C ATOM 148 O LEU A 9 3.486 5.559 4.096 1.00 0.00 O ATOM 149 CB LEU A 9 4.287 7.993 1.989 1.00 0.00 C ATOM 150 CG LEU A 9 3.632 8.568 0.732 1.00 0.00 C ATOM 151 CD1 LEU A 9 3.918 10.056 0.614 1.00 0.00 C ATOM 152 CD2 LEU A 9 4.113 7.830 -0.507 1.00 0.00 C ATOM 0 HA LEU A 9 2.383 7.418 2.755 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.079 8.670 2.311 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.762 7.046 1.733 1.00 0.00 H new ATOM 0 HG LEU A 9 2.554 8.432 0.814 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.444 10.447 -0.286 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.521 10.573 1.487 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.995 10.216 0.556 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.636 8.253 -1.391 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.195 7.932 -0.594 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.854 6.774 -0.425 1.00 0.00 H new ATOM 164 N LYS A 10 4.864 7.158 4.900 1.00 0.00 N ATOM 165 CA LYS A 10 5.510 6.304 5.880 1.00 0.00 C ATOM 166 C LYS A 10 4.467 5.461 6.603 1.00 0.00 C ATOM 167 O LYS A 10 4.693 4.293 6.916 1.00 0.00 O ATOM 168 CB LYS A 10 6.278 7.175 6.871 1.00 0.00 C ATOM 169 CG LYS A 10 7.785 7.027 6.768 1.00 0.00 C ATOM 170 CD LYS A 10 8.281 7.338 5.365 1.00 0.00 C ATOM 171 CE LYS A 10 8.321 8.835 5.103 1.00 0.00 C ATOM 172 NZ LYS A 10 7.137 9.295 4.325 1.00 0.00 N ATOM 0 H LYS A 10 5.211 8.117 4.892 1.00 0.00 H new ATOM 0 HA LYS A 10 6.207 5.630 5.381 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.012 8.219 6.707 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.965 6.922 7.884 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.267 7.695 7.482 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.071 6.011 7.039 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.278 6.918 5.230 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.631 6.858 4.634 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.361 9.369 6.053 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.232 9.084 4.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.424 10.052 3.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.747 8.498 3.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.412 9.657 4.977 1.00 0.00 H new ATOM 186 N GLN A 11 3.311 6.070 6.839 1.00 0.00 N ATOM 187 CA GLN A 11 2.203 5.397 7.496 1.00 0.00 C ATOM 188 C GLN A 11 1.591 4.370 6.554 1.00 0.00 C ATOM 189 O GLN A 11 1.370 3.219 6.928 1.00 0.00 O ATOM 190 CB GLN A 11 1.143 6.418 7.919 1.00 0.00 C ATOM 191 CG GLN A 11 -0.113 5.790 8.504 1.00 0.00 C ATOM 192 CD GLN A 11 -1.173 6.819 8.845 1.00 0.00 C ATOM 193 OE1 GLN A 11 -1.505 7.020 10.013 1.00 0.00 O ATOM 194 NE2 GLN A 11 -1.712 7.474 7.823 1.00 0.00 N ATOM 0 H GLN A 11 3.118 7.038 6.581 1.00 0.00 H new ATOM 0 HA GLN A 11 2.574 4.888 8.385 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.577 7.095 8.655 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.868 7.022 7.054 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -0.523 5.074 7.792 1.00 0.00 H new ATOM 0 HG3 GLN A 11 0.149 5.232 9.403 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.406 7.274 6.871 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.432 8.177 7.990 1.00 0.00 H new ATOM 203 N ALA A 12 1.330 4.798 5.322 1.00 0.00 N ATOM 204 CA ALA A 12 0.755 3.920 4.313 1.00 0.00 C ATOM 205 C ALA A 12 1.654 2.713 4.075 1.00 0.00 C ATOM 206 O ALA A 12 1.190 1.573 4.087 1.00 0.00 O ATOM 207 CB ALA A 12 0.531 4.681 3.015 1.00 0.00 C ATOM 0 H ALA A 12 1.509 5.749 5.000 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.208 3.562 4.677 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.101 4.011 2.270 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.152 5.512 3.193 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.483 5.066 2.650 1.00 0.00 H new ATOM 213 N LYS A 13 2.942 2.969 3.862 1.00 0.00 N ATOM 214 CA LYS A 13 3.893 1.887 3.630 1.00 0.00 C ATOM 215 C LYS A 13 4.027 1.009 4.872 1.00 0.00 C ATOM 216 O LYS A 13 3.888 -0.213 4.797 1.00 0.00 O ATOM 217 CB LYS A 13 5.261 2.442 3.220 1.00 0.00 C ATOM 218 CG LYS A 13 5.751 3.583 4.097 1.00 0.00 C ATOM 219 CD LYS A 13 6.893 3.147 5.004 1.00 0.00 C ATOM 220 CE LYS A 13 8.188 3.866 4.660 1.00 0.00 C ATOM 221 NZ LYS A 13 8.421 3.925 3.191 1.00 0.00 N ATOM 0 H LYS A 13 3.347 3.905 3.845 1.00 0.00 H new ATOM 0 HA LYS A 13 3.512 1.274 2.813 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.993 1.635 3.248 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.207 2.787 2.188 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.082 4.409 3.468 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.926 3.955 4.704 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.630 3.347 6.043 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.039 2.071 4.914 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.159 4.878 5.063 1.00 0.00 H new ATOM 0 HE3 LYS A 13 9.024 3.356 5.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.440 3.847 2.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.920 3.140 2.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.066 4.829 2.819 1.00 0.00 H new ATOM 235 N GLU A 14 4.287 1.636 6.018 1.00 0.00 N ATOM 236 CA GLU A 14 4.428 0.900 7.275 1.00 0.00 C ATOM 237 C GLU A 14 3.229 -0.015 7.498 1.00 0.00 C ATOM 238 O GLU A 14 3.381 -1.162 7.920 1.00 0.00 O ATOM 239 CB GLU A 14 4.578 1.854 8.467 1.00 0.00 C ATOM 240 CG GLU A 14 5.951 2.504 8.558 1.00 0.00 C ATOM 241 CD GLU A 14 6.758 2.000 9.738 1.00 0.00 C ATOM 242 OE1 GLU A 14 6.377 2.300 10.888 1.00 0.00 O ATOM 243 OE2 GLU A 14 7.771 1.304 9.510 1.00 0.00 O ATOM 0 H GLU A 14 4.404 2.646 6.103 1.00 0.00 H new ATOM 0 HA GLU A 14 5.332 0.296 7.201 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.820 2.634 8.395 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.384 1.305 9.388 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.502 2.311 7.637 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.833 3.585 8.639 1.00 0.00 H new ATOM 250 N GLU A 15 2.037 0.498 7.205 1.00 0.00 N ATOM 251 CA GLU A 15 0.815 -0.280 7.366 1.00 0.00 C ATOM 252 C GLU A 15 0.855 -1.514 6.474 1.00 0.00 C ATOM 253 O GLU A 15 0.332 -2.570 6.832 1.00 0.00 O ATOM 254 CB GLU A 15 -0.412 0.573 7.030 1.00 0.00 C ATOM 255 CG GLU A 15 -1.455 0.596 8.136 1.00 0.00 C ATOM 256 CD GLU A 15 -1.542 1.945 8.828 1.00 0.00 C ATOM 257 OE1 GLU A 15 -0.481 2.550 9.082 1.00 0.00 O ATOM 258 OE2 GLU A 15 -2.672 2.394 9.112 1.00 0.00 O ATOM 0 H GLU A 15 1.893 1.446 6.856 1.00 0.00 H new ATOM 0 HA GLU A 15 0.743 -0.599 8.406 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.090 1.594 6.824 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.870 0.193 6.117 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.429 0.343 7.717 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.216 -0.171 8.872 1.00 0.00 H new ATOM 265 N ALA A 16 1.480 -1.372 5.310 1.00 0.00 N ATOM 266 CA ALA A 16 1.591 -2.471 4.363 1.00 0.00 C ATOM 267 C ALA A 16 2.360 -3.642 4.968 1.00 0.00 C ATOM 268 O ALA A 16 1.956 -4.796 4.831 1.00 0.00 O ATOM 269 CB ALA A 16 2.266 -1.997 3.084 1.00 0.00 C ATOM 0 H ALA A 16 1.918 -0.504 5.001 1.00 0.00 H new ATOM 0 HA ALA A 16 0.585 -2.817 4.124 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.343 -2.829 2.384 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.675 -1.198 2.635 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.264 -1.624 3.316 1.00 0.00 H new ATOM 275 N ILE A 17 3.468 -3.340 5.641 1.00 0.00 N ATOM 276 CA ILE A 17 4.283 -4.386 6.265 1.00 0.00 C ATOM 277 C ILE A 17 3.618 -4.927 7.530 1.00 0.00 C ATOM 278 O ILE A 17 3.468 -6.137 7.690 1.00 0.00 O ATOM 279 CB ILE A 17 5.711 -3.901 6.626 1.00 0.00 C ATOM 280 CG1 ILE A 17 6.393 -3.253 5.414 1.00 0.00 C ATOM 281 CG2 ILE A 17 6.546 -5.065 7.135 1.00 0.00 C ATOM 282 CD1 ILE A 17 6.039 -1.798 5.225 1.00 0.00 C ATOM 0 H ILE A 17 3.821 -2.392 5.769 1.00 0.00 H new ATOM 0 HA ILE A 17 4.366 -5.176 5.519 1.00 0.00 H new ATOM 0 HB ILE A 17 5.628 -3.151 7.412 1.00 0.00 H new ATOM 0 HG12 ILE A 17 7.474 -3.343 5.525 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.117 -3.805 4.515 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.547 -4.713 7.385 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.077 -5.488 8.024 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.614 -5.830 6.361 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.558 -1.408 4.350 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.963 -1.701 5.082 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.340 -1.233 6.107 1.00 0.00 H new ATOM 294 N LYS A 18 3.226 -4.026 8.423 1.00 0.00 N ATOM 295 CA LYS A 18 2.584 -4.402 9.679 1.00 0.00 C ATOM 296 C LYS A 18 1.348 -5.252 9.420 1.00 0.00 C ATOM 297 O LYS A 18 1.181 -6.314 10.018 1.00 0.00 O ATOM 298 CB LYS A 18 2.227 -3.153 10.498 1.00 0.00 C ATOM 299 CG LYS A 18 0.864 -2.557 10.178 1.00 0.00 C ATOM 300 CD LYS A 18 0.615 -1.284 10.973 1.00 0.00 C ATOM 301 CE LYS A 18 -0.809 -1.228 11.503 1.00 0.00 C ATOM 302 NZ LYS A 18 -0.919 -0.363 12.710 1.00 0.00 N ATOM 0 H LYS A 18 3.343 -3.020 8.299 1.00 0.00 H new ATOM 0 HA LYS A 18 3.288 -4.999 10.258 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.259 -3.407 11.557 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.990 -2.393 10.330 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.801 -2.340 9.112 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.085 -3.286 10.401 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.317 -1.231 11.805 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.804 -0.416 10.341 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.472 -0.850 10.724 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.145 -2.236 11.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.905 -0.351 13.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.306 -0.737 13.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.622 0.605 12.472 1.00 0.00 H new ATOM 316 N GLU A 19 0.490 -4.795 8.511 1.00 0.00 N ATOM 317 CA GLU A 19 -0.710 -5.549 8.176 1.00 0.00 C ATOM 318 C GLU A 19 -0.306 -6.928 7.697 1.00 0.00 C ATOM 319 O GLU A 19 -0.876 -7.935 8.118 1.00 0.00 O ATOM 320 CB GLU A 19 -1.538 -4.830 7.106 1.00 0.00 C ATOM 321 CG GLU A 19 -2.110 -3.501 7.572 1.00 0.00 C ATOM 322 CD GLU A 19 -3.607 -3.561 7.801 1.00 0.00 C ATOM 323 OE1 GLU A 19 -4.137 -4.676 7.980 1.00 0.00 O ATOM 324 OE2 GLU A 19 -4.251 -2.490 7.803 1.00 0.00 O ATOM 0 H GLU A 19 0.602 -3.919 8.001 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.334 -5.636 9.066 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.914 -4.660 6.229 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.356 -5.479 6.794 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -1.616 -3.201 8.496 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.890 -2.734 6.829 1.00 0.00 H new ATOM 331 N LEU A 20 0.716 -6.971 6.851 1.00 0.00 N ATOM 332 CA LEU A 20 1.227 -8.233 6.366 1.00 0.00 C ATOM 333 C LEU A 20 1.770 -9.024 7.545 1.00 0.00 C ATOM 334 O LEU A 20 1.627 -10.245 7.616 1.00 0.00 O ATOM 335 CB LEU A 20 2.323 -7.990 5.340 1.00 0.00 C ATOM 336 CG LEU A 20 2.176 -8.803 4.061 1.00 0.00 C ATOM 337 CD1 LEU A 20 1.269 -8.070 3.091 1.00 0.00 C ATOM 338 CD2 LEU A 20 3.539 -9.068 3.444 1.00 0.00 C ATOM 0 H LEU A 20 1.200 -6.148 6.492 1.00 0.00 H new ATOM 0 HA LEU A 20 0.429 -8.798 5.885 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.336 -6.931 5.084 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.287 -8.220 5.794 1.00 0.00 H new ATOM 0 HG LEU A 20 1.724 -9.766 4.296 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.166 -8.654 2.177 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.288 -7.930 3.545 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.701 -7.098 2.853 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.418 -9.650 2.530 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.022 -8.120 3.209 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.156 -9.624 4.150 1.00 0.00 H new ATOM 350 N VAL A 21 2.379 -8.300 8.482 1.00 0.00 N ATOM 351 CA VAL A 21 2.929 -8.912 9.683 1.00 0.00 C ATOM 352 C VAL A 21 1.807 -9.520 10.516 1.00 0.00 C ATOM 353 O VAL A 21 1.984 -10.563 11.147 1.00 0.00 O ATOM 354 CB VAL A 21 3.726 -7.917 10.558 1.00 0.00 C ATOM 355 CG1 VAL A 21 4.330 -8.633 11.758 1.00 0.00 C ATOM 356 CG2 VAL A 21 4.816 -7.235 9.737 1.00 0.00 C ATOM 0 H VAL A 21 2.503 -7.289 8.430 1.00 0.00 H new ATOM 0 HA VAL A 21 3.623 -9.683 9.349 1.00 0.00 H new ATOM 0 HB VAL A 21 3.041 -7.151 10.921 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.888 -7.920 12.364 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.533 -9.074 12.357 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.002 -9.419 11.413 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.366 -6.539 10.370 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.500 -7.987 9.345 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.361 -6.691 8.909 1.00 0.00 H new ATOM 366 N ASP A 22 0.650 -8.859 10.511 1.00 0.00 N ATOM 367 CA ASP A 22 -0.503 -9.337 11.264 1.00 0.00 C ATOM 368 C ASP A 22 -1.119 -10.570 10.603 1.00 0.00 C ATOM 369 O ASP A 22 -1.852 -11.325 11.244 1.00 0.00 O ATOM 370 CB ASP A 22 -1.549 -8.229 11.387 1.00 0.00 C ATOM 371 CG ASP A 22 -1.385 -7.419 12.659 1.00 0.00 C ATOM 372 OD1 ASP A 22 -0.514 -6.526 12.685 1.00 0.00 O ATOM 373 OD2 ASP A 22 -2.129 -7.679 13.629 1.00 0.00 O ATOM 0 H ASP A 22 0.489 -7.994 9.995 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.163 -9.619 12.260 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.475 -7.566 10.525 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.546 -8.670 11.366 1.00 0.00 H new ATOM 378 N ALA A 23 -0.824 -10.770 9.321 1.00 0.00 N ATOM 379 CA ALA A 23 -1.355 -11.914 8.586 1.00 0.00 C ATOM 380 C ALA A 23 -0.254 -12.650 7.826 1.00 0.00 C ATOM 381 O ALA A 23 0.255 -13.670 8.289 1.00 0.00 O ATOM 382 CB ALA A 23 -2.450 -11.460 7.630 1.00 0.00 C ATOM 0 H ALA A 23 -0.222 -10.157 8.771 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.780 -12.611 9.309 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.839 -12.321 7.087 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.256 -10.993 8.196 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -2.039 -10.740 6.922 1.00 0.00 H new ATOM 388 N GLY A 24 0.109 -12.131 6.654 1.00 0.00 N ATOM 389 CA GLY A 24 1.146 -12.758 5.851 1.00 0.00 C ATOM 390 C GLY A 24 0.915 -12.568 4.364 1.00 0.00 C ATOM 391 O GLY A 24 1.575 -11.751 3.726 1.00 0.00 O ATOM 0 H GLY A 24 -0.296 -11.288 6.247 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.115 -12.340 6.122 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.184 -13.824 6.078 1.00 0.00 H new ATOM 395 N THR A 25 -0.032 -13.325 3.813 1.00 0.00 N ATOM 396 CA THR A 25 -0.368 -13.242 2.392 1.00 0.00 C ATOM 397 C THR A 25 0.875 -13.144 1.508 1.00 0.00 C ATOM 398 O THR A 25 1.998 -13.363 1.963 1.00 0.00 O ATOM 399 CB THR A 25 -1.288 -12.042 2.139 1.00 0.00 C ATOM 400 OG1 THR A 25 -2.004 -12.213 0.930 1.00 0.00 O ATOM 401 CG2 THR A 25 -0.560 -10.712 2.058 1.00 0.00 C ATOM 0 H THR A 25 -0.584 -14.007 4.333 1.00 0.00 H new ATOM 0 HA THR A 25 -0.885 -14.164 2.126 1.00 0.00 H new ATOM 0 HB THR A 25 -1.954 -12.010 3.001 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.955 -12.342 1.128 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.280 -9.914 1.877 1.00 0.00 H new ATOM 0 HG22 THR A 25 -0.039 -10.525 2.997 1.00 0.00 H new ATOM 0 HG23 THR A 25 0.162 -10.741 1.242 1.00 0.00 H new ATOM 409 N ALA A 26 0.656 -12.807 0.241 1.00 0.00 N ATOM 410 CA ALA A 26 1.745 -12.666 -0.715 1.00 0.00 C ATOM 411 C ALA A 26 2.464 -11.338 -0.521 1.00 0.00 C ATOM 412 O ALA A 26 2.050 -10.311 -1.060 1.00 0.00 O ATOM 413 CB ALA A 26 1.212 -12.776 -2.136 1.00 0.00 C ATOM 0 H ALA A 26 -0.270 -12.626 -0.147 1.00 0.00 H new ATOM 0 HA ALA A 26 2.461 -13.470 -0.544 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.035 -12.669 -2.843 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.740 -13.749 -2.273 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.479 -11.989 -2.311 1.00 0.00 H new ATOM 419 N GLU A 27 3.539 -11.360 0.257 1.00 0.00 N ATOM 420 CA GLU A 27 4.316 -10.156 0.533 1.00 0.00 C ATOM 421 C GLU A 27 4.727 -9.455 -0.758 1.00 0.00 C ATOM 422 O GLU A 27 4.890 -8.236 -0.783 1.00 0.00 O ATOM 423 CB GLU A 27 5.554 -10.495 1.362 1.00 0.00 C ATOM 424 CG GLU A 27 6.418 -11.581 0.745 1.00 0.00 C ATOM 425 CD GLU A 27 6.358 -12.882 1.519 1.00 0.00 C ATOM 426 OE1 GLU A 27 6.311 -12.837 2.763 1.00 0.00 O ATOM 427 OE2 GLU A 27 6.372 -13.959 0.874 1.00 0.00 O ATOM 0 H GLU A 27 3.895 -12.202 0.710 1.00 0.00 H new ATOM 0 HA GLU A 27 3.683 -9.476 1.103 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.154 -9.594 1.490 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.240 -10.813 2.356 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.096 -11.758 -0.281 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.451 -11.237 0.700 1.00 0.00 H new ATOM 434 N LYS A 28 4.891 -10.228 -1.824 1.00 0.00 N ATOM 435 CA LYS A 28 5.284 -9.675 -3.120 1.00 0.00 C ATOM 436 C LYS A 28 4.477 -8.426 -3.444 1.00 0.00 C ATOM 437 O LYS A 28 5.000 -7.454 -3.993 1.00 0.00 O ATOM 438 CB LYS A 28 5.088 -10.715 -4.221 1.00 0.00 C ATOM 439 CG LYS A 28 3.657 -11.192 -4.369 1.00 0.00 C ATOM 440 CD LYS A 28 3.589 -12.667 -4.730 1.00 0.00 C ATOM 441 CE LYS A 28 2.199 -13.059 -5.211 1.00 0.00 C ATOM 442 NZ LYS A 28 2.083 -12.978 -6.693 1.00 0.00 N ATOM 0 H LYS A 28 4.759 -11.239 -1.820 1.00 0.00 H new ATOM 0 HA LYS A 28 6.338 -9.404 -3.066 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.419 -10.292 -5.169 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.727 -11.573 -4.014 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.118 -11.021 -3.437 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.156 -10.606 -5.139 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.320 -12.886 -5.508 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.858 -13.268 -3.861 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.974 -14.074 -4.884 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.458 -12.405 -4.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.122 -13.252 -6.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.273 -12.004 -7.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.773 -13.621 -7.131 1.00 0.00 H new ATOM 456 N TYR A 29 3.196 -8.448 -3.086 1.00 0.00 N ATOM 457 CA TYR A 29 2.325 -7.310 -3.327 1.00 0.00 C ATOM 458 C TYR A 29 2.852 -6.085 -2.594 1.00 0.00 C ATOM 459 O TYR A 29 2.862 -4.979 -3.134 1.00 0.00 O ATOM 460 CB TYR A 29 0.897 -7.626 -2.886 1.00 0.00 C ATOM 461 CG TYR A 29 -0.122 -7.453 -3.971 1.00 0.00 C ATOM 462 CD1 TYR A 29 -0.336 -6.224 -4.577 1.00 0.00 C ATOM 463 CD2 TYR A 29 -0.876 -8.534 -4.391 1.00 0.00 C ATOM 464 CE1 TYR A 29 -1.279 -6.082 -5.575 1.00 0.00 C ATOM 465 CE2 TYR A 29 -1.815 -8.402 -5.382 1.00 0.00 C ATOM 466 CZ TYR A 29 -2.018 -7.174 -5.976 1.00 0.00 C ATOM 467 OH TYR A 29 -2.959 -7.040 -6.970 1.00 0.00 O ATOM 0 H TYR A 29 2.743 -9.240 -2.630 1.00 0.00 H new ATOM 0 HA TYR A 29 2.313 -7.099 -4.396 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.857 -8.653 -2.523 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.634 -6.981 -2.047 1.00 0.00 H new ATOM 0 HD1 TYR A 29 0.242 -5.367 -4.264 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.723 -9.499 -3.931 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.437 -5.120 -6.039 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.394 -9.258 -5.696 1.00 0.00 H new ATOM 0 HH TYR A 29 -2.910 -6.137 -7.347 1.00 0.00 H new ATOM 477 N ILE A 30 3.311 -6.294 -1.363 1.00 0.00 N ATOM 478 CA ILE A 30 3.864 -5.208 -0.566 1.00 0.00 C ATOM 479 C ILE A 30 5.092 -4.641 -1.262 1.00 0.00 C ATOM 480 O ILE A 30 5.272 -3.428 -1.340 1.00 0.00 O ATOM 481 CB ILE A 30 4.217 -5.676 0.868 1.00 0.00 C ATOM 482 CG1 ILE A 30 2.954 -5.721 1.735 1.00 0.00 C ATOM 483 CG2 ILE A 30 5.259 -4.762 1.501 1.00 0.00 C ATOM 484 CD1 ILE A 30 1.685 -6.035 0.964 1.00 0.00 C ATOM 0 H ILE A 30 3.310 -7.202 -0.899 1.00 0.00 H new ATOM 0 HA ILE A 30 3.107 -4.429 -0.475 1.00 0.00 H new ATOM 0 HB ILE A 30 4.640 -6.679 0.804 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.088 -6.471 2.515 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.835 -4.760 2.235 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.488 -5.113 2.507 1.00 0.00 H new ATOM 0 HG22 ILE A 30 6.167 -4.772 0.897 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.869 -3.746 1.552 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.837 -6.048 1.649 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.524 -5.272 0.202 1.00 0.00 H new ATOM 0 HD13 ILE A 30 1.781 -7.010 0.487 1.00 0.00 H new ATOM 496 N LYS A 31 5.916 -5.531 -1.804 1.00 0.00 N ATOM 497 CA LYS A 31 7.101 -5.105 -2.533 1.00 0.00 C ATOM 498 C LYS A 31 6.703 -4.063 -3.572 1.00 0.00 C ATOM 499 O LYS A 31 7.471 -3.159 -3.898 1.00 0.00 O ATOM 500 CB LYS A 31 7.779 -6.298 -3.209 1.00 0.00 C ATOM 501 CG LYS A 31 9.067 -5.936 -3.923 1.00 0.00 C ATOM 502 CD LYS A 31 10.129 -7.009 -3.732 1.00 0.00 C ATOM 503 CE LYS A 31 10.909 -6.805 -2.442 1.00 0.00 C ATOM 504 NZ LYS A 31 11.164 -8.089 -1.737 1.00 0.00 N ATOM 0 H LYS A 31 5.786 -6.541 -1.753 1.00 0.00 H new ATOM 0 HA LYS A 31 7.812 -4.667 -1.833 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.991 -7.059 -2.458 1.00 0.00 H new ATOM 0 HB3 LYS A 31 7.087 -6.741 -3.926 1.00 0.00 H new ATOM 0 HG2 LYS A 31 8.870 -5.803 -4.987 1.00 0.00 H new ATOM 0 HG3 LYS A 31 9.438 -4.983 -3.546 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.656 -7.991 -3.720 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.816 -6.996 -4.578 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.859 -6.319 -2.665 1.00 0.00 H new ATOM 0 HE3 LYS A 31 10.355 -6.135 -1.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.698 -7.905 -0.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.258 -8.541 -1.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 11.715 -8.720 -2.353 1.00 0.00 H new ATOM 518 N LEU A 32 5.477 -4.200 -4.073 1.00 0.00 N ATOM 519 CA LEU A 32 4.937 -3.278 -5.063 1.00 0.00 C ATOM 520 C LEU A 32 4.533 -1.954 -4.414 1.00 0.00 C ATOM 521 O LEU A 32 4.610 -0.900 -5.042 1.00 0.00 O ATOM 522 CB LEU A 32 3.727 -3.904 -5.766 1.00 0.00 C ATOM 523 CG LEU A 32 3.694 -3.718 -7.284 1.00 0.00 C ATOM 524 CD1 LEU A 32 4.670 -4.669 -7.959 1.00 0.00 C ATOM 525 CD2 LEU A 32 2.285 -3.930 -7.816 1.00 0.00 C ATOM 0 H LEU A 32 4.837 -4.947 -3.805 1.00 0.00 H new ATOM 0 HA LEU A 32 5.716 -3.078 -5.799 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.710 -4.971 -5.545 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.818 -3.476 -5.343 1.00 0.00 H new ATOM 0 HG LEU A 32 3.997 -2.696 -7.513 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.633 -4.523 -9.038 1.00 0.00 H new ATOM 0 HD12 LEU A 32 5.680 -4.469 -7.600 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.398 -5.698 -7.723 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.280 -3.794 -8.897 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.954 -4.940 -7.576 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.610 -3.208 -7.356 1.00 0.00 H new ATOM 537 N ILE A 33 4.098 -2.014 -3.154 1.00 0.00 N ATOM 538 CA ILE A 33 3.682 -0.807 -2.440 1.00 0.00 C ATOM 539 C ILE A 33 4.851 0.161 -2.284 1.00 0.00 C ATOM 540 O ILE A 33 4.661 1.377 -2.238 1.00 0.00 O ATOM 541 CB ILE A 33 3.068 -1.112 -1.047 1.00 0.00 C ATOM 542 CG1 ILE A 33 4.159 -1.359 0.005 1.00 0.00 C ATOM 543 CG2 ILE A 33 2.115 -2.297 -1.117 1.00 0.00 C ATOM 544 CD1 ILE A 33 4.325 -0.216 0.983 1.00 0.00 C ATOM 0 H ILE A 33 4.025 -2.875 -2.613 1.00 0.00 H new ATOM 0 HA ILE A 33 2.903 -0.347 -3.048 1.00 0.00 H new ATOM 0 HB ILE A 33 2.500 -0.233 -0.742 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.921 -2.268 0.558 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.108 -1.534 -0.502 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.699 -2.489 -0.128 1.00 0.00 H new ATOM 0 HG22 ILE A 33 1.307 -2.073 -1.813 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.656 -3.179 -1.460 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.112 -0.459 1.697 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.594 0.690 0.441 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.388 -0.055 1.517 1.00 0.00 H new ATOM 556 N ALA A 34 6.064 -0.385 -2.207 1.00 0.00 N ATOM 557 CA ALA A 34 7.263 0.435 -2.061 1.00 0.00 C ATOM 558 C ALA A 34 7.347 1.483 -3.168 1.00 0.00 C ATOM 559 O ALA A 34 7.864 2.582 -2.960 1.00 0.00 O ATOM 560 CB ALA A 34 8.507 -0.441 -2.065 1.00 0.00 C ATOM 0 H ALA A 34 6.241 -1.389 -2.243 1.00 0.00 H new ATOM 0 HA ALA A 34 7.204 0.956 -1.105 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.393 0.185 -1.955 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.457 -1.148 -1.237 1.00 0.00 H new ATOM 0 HB3 ALA A 34 8.564 -0.988 -3.006 1.00 0.00 H new ATOM 566 N ASN A 35 6.834 1.135 -4.342 1.00 0.00 N ATOM 567 CA ASN A 35 6.842 2.042 -5.486 1.00 0.00 C ATOM 568 C ASN A 35 5.482 2.721 -5.659 1.00 0.00 C ATOM 569 O ASN A 35 5.309 3.557 -6.544 1.00 0.00 O ATOM 570 CB ASN A 35 7.213 1.278 -6.755 1.00 0.00 C ATOM 571 CG ASN A 35 8.619 1.597 -7.229 1.00 0.00 C ATOM 572 OD1 ASN A 35 8.836 1.923 -8.401 1.00 0.00 O ATOM 573 ND2 ASN A 35 9.585 1.504 -6.320 1.00 0.00 N ATOM 0 H ASN A 35 6.406 0.228 -4.528 1.00 0.00 H new ATOM 0 HA ASN A 35 7.587 2.817 -5.303 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.129 0.207 -6.570 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.502 1.522 -7.544 1.00 0.00 H new ATOM 0 HD21 ASN A 35 10.551 1.706 -6.580 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.360 1.231 -5.363 1.00 0.00 H new ATOM 580 N ALA A 36 4.522 2.348 -4.812 1.00 0.00 N ATOM 581 CA ALA A 36 3.168 2.906 -4.856 1.00 0.00 C ATOM 582 C ALA A 36 3.166 4.382 -5.239 1.00 0.00 C ATOM 583 O ALA A 36 2.275 4.844 -5.951 1.00 0.00 O ATOM 584 CB ALA A 36 2.487 2.716 -3.511 1.00 0.00 C ATOM 0 H ALA A 36 4.659 1.653 -4.078 1.00 0.00 H new ATOM 0 HA ALA A 36 2.616 2.369 -5.628 1.00 0.00 H new ATOM 0 HB1 ALA A 36 1.481 3.133 -3.551 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.430 1.653 -3.279 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.061 3.226 -2.737 1.00 0.00 H new ATOM 590 N LYS A 37 4.168 5.115 -4.763 1.00 0.00 N ATOM 591 CA LYS A 37 4.284 6.543 -5.064 1.00 0.00 C ATOM 592 C LYS A 37 3.182 7.338 -4.370 1.00 0.00 C ATOM 593 O LYS A 37 3.450 8.137 -3.473 1.00 0.00 O ATOM 594 CB LYS A 37 4.229 6.785 -6.577 1.00 0.00 C ATOM 595 CG LYS A 37 4.746 8.148 -6.990 1.00 0.00 C ATOM 596 CD LYS A 37 3.608 9.120 -7.258 1.00 0.00 C ATOM 597 CE LYS A 37 4.080 10.327 -8.049 1.00 0.00 C ATOM 598 NZ LYS A 37 3.161 11.491 -7.900 1.00 0.00 N ATOM 0 H LYS A 37 4.911 4.747 -4.169 1.00 0.00 H new ATOM 0 HA LYS A 37 5.248 6.885 -4.688 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.813 6.015 -7.082 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.199 6.678 -6.917 1.00 0.00 H new ATOM 0 HG2 LYS A 37 5.389 8.547 -6.206 1.00 0.00 H new ATOM 0 HG3 LYS A 37 5.360 8.049 -7.886 1.00 0.00 H new ATOM 0 HD2 LYS A 37 2.816 8.611 -7.807 1.00 0.00 H new ATOM 0 HD3 LYS A 37 3.179 9.449 -6.312 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.079 10.610 -7.716 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.159 10.061 -9.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 3.522 12.292 -8.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 2.214 11.231 -8.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 3.105 11.763 -6.898 1.00 0.00 H new ATOM 612 N THR A 38 1.939 7.109 -4.786 1.00 0.00 N ATOM 613 CA THR A 38 0.798 7.806 -4.207 1.00 0.00 C ATOM 614 C THR A 38 0.321 7.101 -2.944 1.00 0.00 C ATOM 615 O THR A 38 0.334 5.872 -2.866 1.00 0.00 O ATOM 616 CB THR A 38 -0.348 7.890 -5.213 1.00 0.00 C ATOM 617 OG1 THR A 38 -0.302 6.804 -6.124 1.00 0.00 O ATOM 618 CG2 THR A 38 -0.338 9.170 -6.021 1.00 0.00 C ATOM 0 H THR A 38 1.698 6.446 -5.522 1.00 0.00 H new ATOM 0 HA THR A 38 1.117 8.816 -3.949 1.00 0.00 H new ATOM 0 HB THR A 38 -1.259 7.861 -4.616 1.00 0.00 H new ATOM 0 HG1 THR A 38 0.352 6.995 -6.828 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.177 9.168 -6.717 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.425 10.025 -5.350 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.596 9.241 -6.579 1.00 0.00 H new ATOM 626 N VAL A 39 -0.102 7.884 -1.957 1.00 0.00 N ATOM 627 CA VAL A 39 -0.584 7.333 -0.693 1.00 0.00 C ATOM 628 C VAL A 39 -1.728 6.349 -0.921 1.00 0.00 C ATOM 629 O VAL A 39 -1.742 5.256 -0.352 1.00 0.00 O ATOM 630 CB VAL A 39 -1.061 8.445 0.260 1.00 0.00 C ATOM 631 CG1 VAL A 39 0.112 9.294 0.722 1.00 0.00 C ATOM 632 CG2 VAL A 39 -2.122 9.305 -0.412 1.00 0.00 C ATOM 0 H VAL A 39 -0.121 8.903 -2.007 1.00 0.00 H new ATOM 0 HA VAL A 39 0.256 6.810 -0.237 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.507 7.979 1.138 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -0.246 10.074 1.394 1.00 0.00 H new ATOM 0 HG12 VAL A 39 0.832 8.665 1.246 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.592 9.752 -0.143 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -2.447 10.085 0.276 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.705 9.763 -1.309 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.975 8.683 -0.685 1.00 0.00 H new ATOM 642 N GLU A 40 -2.684 6.743 -1.756 1.00 0.00 N ATOM 643 CA GLU A 40 -3.834 5.897 -2.057 1.00 0.00 C ATOM 644 C GLU A 40 -3.397 4.583 -2.700 1.00 0.00 C ATOM 645 O GLU A 40 -3.884 3.512 -2.339 1.00 0.00 O ATOM 646 CB GLU A 40 -4.802 6.634 -2.986 1.00 0.00 C ATOM 647 CG GLU A 40 -6.265 6.398 -2.650 1.00 0.00 C ATOM 648 CD GLU A 40 -6.782 5.082 -3.194 1.00 0.00 C ATOM 649 OE1 GLU A 40 -6.703 4.874 -4.423 1.00 0.00 O ATOM 650 OE2 GLU A 40 -7.268 4.257 -2.391 1.00 0.00 O ATOM 0 H GLU A 40 -2.685 7.643 -2.236 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.339 5.668 -1.119 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.595 7.703 -2.939 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.618 6.319 -4.013 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.393 6.415 -1.568 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.863 7.214 -3.054 1.00 0.00 H new ATOM 657 N GLY A 41 -2.476 4.675 -3.654 1.00 0.00 N ATOM 658 CA GLY A 41 -1.989 3.487 -4.336 1.00 0.00 C ATOM 659 C GLY A 41 -1.408 2.462 -3.381 1.00 0.00 C ATOM 660 O GLY A 41 -1.423 1.263 -3.664 1.00 0.00 O ATOM 0 H GLY A 41 -2.057 5.551 -3.968 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -2.807 3.033 -4.896 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -1.228 3.775 -5.061 1.00 0.00 H new ATOM 664 N VAL A 42 -0.896 2.930 -2.249 1.00 0.00 N ATOM 665 CA VAL A 42 -0.308 2.039 -1.253 1.00 0.00 C ATOM 666 C VAL A 42 -1.397 1.343 -0.447 1.00 0.00 C ATOM 667 O VAL A 42 -1.390 0.120 -0.299 1.00 0.00 O ATOM 668 CB VAL A 42 0.639 2.789 -0.279 1.00 0.00 C ATOM 669 CG1 VAL A 42 1.814 1.910 0.125 1.00 0.00 C ATOM 670 CG2 VAL A 42 1.139 4.093 -0.886 1.00 0.00 C ATOM 0 H VAL A 42 -0.875 3.918 -1.997 1.00 0.00 H new ATOM 0 HA VAL A 42 0.279 1.303 -1.802 1.00 0.00 H new ATOM 0 HB VAL A 42 0.063 3.029 0.615 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.462 2.460 0.808 1.00 0.00 H new ATOM 0 HG12 VAL A 42 1.444 1.012 0.620 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.379 1.627 -0.763 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.800 4.594 -0.178 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.685 3.881 -1.805 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.290 4.739 -1.110 1.00 0.00 H new ATOM 680 N TRP A 43 -2.341 2.130 0.066 1.00 0.00 N ATOM 681 CA TRP A 43 -3.446 1.590 0.851 1.00 0.00 C ATOM 682 C TRP A 43 -4.230 0.561 0.041 1.00 0.00 C ATOM 683 O TRP A 43 -4.806 -0.373 0.597 1.00 0.00 O ATOM 684 CB TRP A 43 -4.379 2.715 1.300 1.00 0.00 C ATOM 685 CG TRP A 43 -3.716 3.724 2.185 1.00 0.00 C ATOM 686 CD1 TRP A 43 -3.384 5.010 1.868 1.00 0.00 C ATOM 687 CD2 TRP A 43 -3.309 3.527 3.538 1.00 0.00 C ATOM 688 NE1 TRP A 43 -2.790 5.621 2.947 1.00 0.00 N ATOM 689 CE2 TRP A 43 -2.734 4.730 3.985 1.00 0.00 C ATOM 690 CE3 TRP A 43 -3.377 2.443 4.412 1.00 0.00 C ATOM 691 CZ2 TRP A 43 -2.229 4.877 5.275 1.00 0.00 C ATOM 692 CZ3 TRP A 43 -2.877 2.587 5.692 1.00 0.00 C ATOM 693 CH2 TRP A 43 -2.309 3.797 6.113 1.00 0.00 C ATOM 0 H TRP A 43 -2.362 3.143 -0.049 1.00 0.00 H new ATOM 0 HA TRP A 43 -3.030 1.100 1.731 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -4.775 3.221 0.419 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -5.228 2.282 1.829 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -3.562 5.478 0.911 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -2.447 6.581 2.970 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -3.813 1.507 4.094 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -1.791 5.808 5.602 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -2.925 1.755 6.378 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.926 3.879 7.120 1.00 0.00 H new ATOM 704 N THR A 44 -4.246 0.744 -1.275 1.00 0.00 N ATOM 705 CA THR A 44 -4.960 -0.163 -2.165 1.00 0.00 C ATOM 706 C THR A 44 -4.208 -1.480 -2.328 1.00 0.00 C ATOM 707 O THR A 44 -4.792 -2.553 -2.197 1.00 0.00 O ATOM 708 CB THR A 44 -5.165 0.488 -3.532 1.00 0.00 C ATOM 709 OG1 THR A 44 -5.791 1.753 -3.397 1.00 0.00 O ATOM 710 CG2 THR A 44 -6.012 -0.344 -4.471 1.00 0.00 C ATOM 0 H THR A 44 -3.772 1.513 -1.749 1.00 0.00 H new ATOM 0 HA THR A 44 -5.931 -0.375 -1.718 1.00 0.00 H new ATOM 0 HB THR A 44 -4.166 0.584 -3.958 1.00 0.00 H new ATOM 0 HG1 THR A 44 -5.152 2.397 -3.027 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.118 0.176 -5.423 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.532 -1.309 -4.636 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.997 -0.500 -4.031 1.00 0.00 H new ATOM 718 N LEU A 45 -2.916 -1.392 -2.622 1.00 0.00 N ATOM 719 CA LEU A 45 -2.093 -2.590 -2.813 1.00 0.00 C ATOM 720 C LEU A 45 -2.213 -3.550 -1.624 1.00 0.00 C ATOM 721 O LEU A 45 -2.533 -4.728 -1.802 1.00 0.00 O ATOM 722 CB LEU A 45 -0.626 -2.207 -3.048 1.00 0.00 C ATOM 723 CG LEU A 45 -0.330 -1.595 -4.419 1.00 0.00 C ATOM 724 CD1 LEU A 45 1.157 -1.318 -4.578 1.00 0.00 C ATOM 725 CD2 LEU A 45 -0.833 -2.503 -5.531 1.00 0.00 C ATOM 0 H LEU A 45 -2.414 -0.511 -2.734 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.465 -3.108 -3.697 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.323 -1.498 -2.277 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.009 -3.097 -2.923 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.859 -0.645 -4.489 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.343 -0.883 -5.560 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.482 -0.621 -3.805 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.713 -2.251 -4.483 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.613 -2.050 -6.498 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.337 -3.471 -5.462 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.910 -2.639 -5.431 1.00 0.00 H new ATOM 736 N LYS A 46 -1.964 -3.046 -0.413 1.00 0.00 N ATOM 737 CA LYS A 46 -2.050 -3.877 0.790 1.00 0.00 C ATOM 738 C LYS A 46 -3.465 -4.430 0.973 1.00 0.00 C ATOM 739 O LYS A 46 -3.662 -5.644 1.076 1.00 0.00 O ATOM 740 CB LYS A 46 -1.635 -3.081 2.035 1.00 0.00 C ATOM 741 CG LYS A 46 -2.011 -1.606 1.992 1.00 0.00 C ATOM 742 CD LYS A 46 -2.512 -1.119 3.342 1.00 0.00 C ATOM 743 CE LYS A 46 -3.784 -1.837 3.760 1.00 0.00 C ATOM 744 NZ LYS A 46 -4.985 -0.966 3.629 1.00 0.00 N ATOM 0 H LYS A 46 -1.703 -2.075 -0.240 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.363 -4.713 0.664 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.095 -3.536 2.912 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.556 -3.165 2.162 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.145 -1.017 1.690 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -2.782 -1.448 1.238 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.740 -1.277 4.095 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.698 -0.046 3.296 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.915 -2.729 3.148 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.689 -2.171 4.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.840 -1.519 3.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.911 -0.171 4.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -5.044 -0.599 2.657 1.00 0.00 H new ATOM 758 N ASP A 47 -4.447 -3.531 1.012 1.00 0.00 N ATOM 759 CA ASP A 47 -5.840 -3.925 1.184 1.00 0.00 C ATOM 760 C ASP A 47 -6.295 -4.838 0.050 1.00 0.00 C ATOM 761 O ASP A 47 -7.120 -5.730 0.250 1.00 0.00 O ATOM 762 CB ASP A 47 -6.738 -2.689 1.249 1.00 0.00 C ATOM 763 CG ASP A 47 -8.150 -3.025 1.685 1.00 0.00 C ATOM 764 OD1 ASP A 47 -8.312 -3.592 2.786 1.00 0.00 O ATOM 765 OD2 ASP A 47 -9.093 -2.719 0.927 1.00 0.00 O ATOM 0 H ASP A 47 -4.301 -2.525 0.927 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.920 -4.475 2.122 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.308 -1.967 1.943 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.767 -2.212 0.269 1.00 0.00 H new ATOM 770 N GLU A 48 -5.751 -4.611 -1.140 1.00 0.00 N ATOM 771 CA GLU A 48 -6.101 -5.415 -2.305 1.00 0.00 C ATOM 772 C GLU A 48 -5.832 -6.888 -2.034 1.00 0.00 C ATOM 773 O GLU A 48 -6.649 -7.751 -2.361 1.00 0.00 O ATOM 774 CB GLU A 48 -5.313 -4.951 -3.533 1.00 0.00 C ATOM 775 CG GLU A 48 -5.583 -5.779 -4.780 1.00 0.00 C ATOM 776 CD GLU A 48 -5.041 -5.132 -6.040 1.00 0.00 C ATOM 777 OE1 GLU A 48 -4.480 -4.022 -5.945 1.00 0.00 O ATOM 778 OE2 GLU A 48 -5.180 -5.738 -7.124 1.00 0.00 O ATOM 0 H GLU A 48 -5.066 -3.877 -1.323 1.00 0.00 H new ATOM 0 HA GLU A 48 -7.165 -5.285 -2.505 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -5.558 -3.909 -3.739 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -4.248 -4.989 -3.306 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -5.134 -6.765 -4.661 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -6.657 -5.929 -4.886 1.00 0.00 H new ATOM 785 N ILE A 49 -4.687 -7.175 -1.424 1.00 0.00 N ATOM 786 CA ILE A 49 -4.333 -8.549 -1.105 1.00 0.00 C ATOM 787 C ILE A 49 -5.280 -9.107 -0.050 1.00 0.00 C ATOM 788 O ILE A 49 -5.629 -10.287 -0.077 1.00 0.00 O ATOM 789 CB ILE A 49 -2.885 -8.687 -0.593 1.00 0.00 C ATOM 790 CG1 ILE A 49 -1.938 -7.756 -1.353 1.00 0.00 C ATOM 791 CG2 ILE A 49 -2.424 -10.130 -0.721 1.00 0.00 C ATOM 792 CD1 ILE A 49 -1.131 -6.858 -0.442 1.00 0.00 C ATOM 0 H ILE A 49 -3.995 -6.480 -1.144 1.00 0.00 H new ATOM 0 HA ILE A 49 -4.418 -9.113 -2.034 1.00 0.00 H new ATOM 0 HB ILE A 49 -2.866 -8.398 0.458 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -1.258 -8.355 -1.959 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -2.518 -7.140 -2.040 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -1.400 -10.219 -0.357 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -3.076 -10.774 -0.131 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.465 -10.434 -1.767 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -0.479 -6.223 -1.042 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -1.805 -6.235 0.145 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.526 -7.469 0.228 1.00 0.00 H new ATOM 804 N LYS A 50 -5.700 -8.246 0.873 1.00 0.00 N ATOM 805 CA LYS A 50 -6.621 -8.660 1.927 1.00 0.00 C ATOM 806 C LYS A 50 -7.970 -9.049 1.334 1.00 0.00 C ATOM 807 O LYS A 50 -8.656 -9.931 1.851 1.00 0.00 O ATOM 808 CB LYS A 50 -6.807 -7.539 2.954 1.00 0.00 C ATOM 809 CG LYS A 50 -5.505 -6.903 3.405 1.00 0.00 C ATOM 810 CD LYS A 50 -4.546 -7.938 3.968 1.00 0.00 C ATOM 811 CE LYS A 50 -3.162 -7.350 4.196 1.00 0.00 C ATOM 812 NZ LYS A 50 -2.545 -7.852 5.454 1.00 0.00 N ATOM 0 H LYS A 50 -5.420 -7.266 0.913 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.193 -9.527 2.430 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -7.448 -6.769 2.526 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -7.327 -7.939 3.825 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.038 -6.392 2.563 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.711 -6.147 4.162 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -4.938 -8.325 4.909 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -4.475 -8.782 3.281 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -2.519 -7.599 3.352 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -3.231 -6.263 4.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -1.538 -7.595 5.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -3.027 -7.426 6.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -2.639 -8.887 5.498 1.00 0.00 H new ATOM 826 N THR A 51 -8.340 -8.387 0.244 1.00 0.00 N ATOM 827 CA THR A 51 -9.605 -8.664 -0.429 1.00 0.00 C ATOM 828 C THR A 51 -9.521 -9.955 -1.238 1.00 0.00 C ATOM 829 O THR A 51 -10.543 -10.554 -1.574 1.00 0.00 O ATOM 830 CB THR A 51 -9.987 -7.498 -1.342 1.00 0.00 C ATOM 831 OG1 THR A 51 -9.970 -6.274 -0.629 1.00 0.00 O ATOM 832 CG2 THR A 51 -11.359 -7.649 -1.963 1.00 0.00 C ATOM 0 H THR A 51 -7.782 -7.654 -0.194 1.00 0.00 H new ATOM 0 HA THR A 51 -10.374 -8.785 0.333 1.00 0.00 H new ATOM 0 HB THR A 51 -9.243 -7.500 -2.138 1.00 0.00 H new ATOM 0 HG1 THR A 51 -9.049 -6.056 -0.375 1.00 0.00 H new ATOM 0 HG21 THR A 51 -11.567 -6.788 -2.599 1.00 0.00 H new ATOM 0 HG22 THR A 51 -11.389 -8.559 -2.563 1.00 0.00 H new ATOM 0 HG23 THR A 51 -12.110 -7.709 -1.175 1.00 0.00 H new