USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 355 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 9 ASN :FLIP amide:sc= -2.35! C(o=-6.2!,f=-2.3!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 130:sc= -2.02! USER MOD Single : A 30 ASN : amide:sc= -0.123 K(o=-0.12,f=-1.1!) USER MOD Single : A 33 ASN :FLIP amide:sc= -5.86! C(o=-6.8!,f=-5.9!) USER MOD Single : A 34 LYS NZ :NH3+ -148:sc= -0.473 (180deg=-2.11!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 59:sc= 0.188 USER MOD Single : A 42 ASN :FLIP amide:sc= -0.419 F(o=-1.3,f=-0.42) USER MOD Single : A 45 LYS NZ :NH3+ -160:sc= -0.406 (180deg=-1.71!) USER MOD Single : A 46 ASN : amide:sc= -0.283 K(o=-0.28,f=-1.7!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 HIS :FLIP no HE2:sc= -7.71! C(o=-8.8!,f=-7.7!) USER MOD ----------------------------------------------------------------- ATOM 149 N ASN A 9 0.089 9.806 4.307 1.00 0.00 N ATOM 150 CA ASN A 9 -0.551 9.509 5.620 1.00 0.00 C ATOM 151 C ASN A 9 -1.128 8.086 5.614 1.00 0.00 C ATOM 152 O ASN A 9 -1.032 7.365 6.587 1.00 0.00 O ATOM 153 CB ASN A 9 -1.681 10.517 5.865 1.00 0.00 C ATOM 154 CG ASN A 9 -2.897 10.153 5.003 1.00 0.00 C ATOM 155 OD1 ASN A 9 -2.815 10.236 3.703 1.00 0.00 O flip ATOM 156 ND2 ASN A 9 -3.934 9.790 5.522 1.00 0.00 N flip ATOM 0 HA ASN A 9 0.195 9.586 6.411 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.958 10.518 6.919 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -1.341 11.524 5.624 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -4.000 9.724 6.538 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -4.738 9.551 4.942 1.00 0.00 H new ATOM 163 N ALA A 10 -1.740 7.685 4.532 1.00 0.00 N ATOM 164 CA ALA A 10 -2.339 6.318 4.468 1.00 0.00 C ATOM 165 C ALA A 10 -1.257 5.274 4.172 1.00 0.00 C ATOM 166 O ALA A 10 -1.497 4.086 4.234 1.00 0.00 O ATOM 167 CB ALA A 10 -3.395 6.280 3.361 1.00 0.00 C ATOM 0 H ALA A 10 -1.852 8.246 3.687 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.798 6.088 5.430 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.834 5.284 3.311 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.175 7.010 3.577 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.929 6.519 2.405 1.00 0.00 H new ATOM 173 N LYS A 11 -0.075 5.705 3.838 1.00 0.00 N ATOM 174 CA LYS A 11 1.012 4.731 3.527 1.00 0.00 C ATOM 175 C LYS A 11 1.039 3.617 4.578 1.00 0.00 C ATOM 176 O LYS A 11 0.716 2.483 4.295 1.00 0.00 O ATOM 177 CB LYS A 11 2.362 5.449 3.517 1.00 0.00 C ATOM 178 CG LYS A 11 2.610 6.042 2.128 1.00 0.00 C ATOM 179 CD LYS A 11 3.853 6.932 2.167 1.00 0.00 C ATOM 180 CE LYS A 11 5.098 6.080 1.923 1.00 0.00 C ATOM 181 NZ LYS A 11 6.280 6.970 1.746 1.00 0.00 N ATOM 0 H LYS A 11 0.188 6.688 3.766 1.00 0.00 H new ATOM 0 HA LYS A 11 0.822 4.295 2.546 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.373 6.238 4.269 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.159 4.752 3.775 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.745 5.243 1.399 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.744 6.622 1.809 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.779 7.712 1.409 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.925 7.432 3.133 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.260 5.404 2.763 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.960 5.460 1.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.128 6.392 1.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.123 7.597 0.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.414 7.543 2.603 1.00 0.00 H new ATOM 195 N GLU A 12 1.436 3.923 5.783 1.00 0.00 N ATOM 196 CA GLU A 12 1.494 2.864 6.834 1.00 0.00 C ATOM 197 C GLU A 12 0.168 2.795 7.592 1.00 0.00 C ATOM 198 O GLU A 12 -0.143 1.802 8.216 1.00 0.00 O ATOM 199 CB GLU A 12 2.619 3.182 7.817 1.00 0.00 C ATOM 200 CG GLU A 12 2.934 1.937 8.650 1.00 0.00 C ATOM 201 CD GLU A 12 4.049 2.259 9.645 1.00 0.00 C ATOM 202 OE1 GLU A 12 5.192 2.330 9.223 1.00 0.00 O ATOM 203 OE2 GLU A 12 3.743 2.432 10.814 1.00 0.00 O ATOM 0 H GLU A 12 1.721 4.854 6.085 1.00 0.00 H new ATOM 0 HA GLU A 12 1.681 1.903 6.354 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.508 3.506 7.276 1.00 0.00 H new ATOM 0 HB3 GLU A 12 2.325 4.005 8.469 1.00 0.00 H new ATOM 0 HG2 GLU A 12 2.042 1.607 9.182 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.239 1.118 7.999 1.00 0.00 H new ATOM 210 N ASP A 13 -0.616 3.834 7.554 1.00 0.00 N ATOM 211 CA ASP A 13 -1.914 3.801 8.285 1.00 0.00 C ATOM 212 C ASP A 13 -2.801 2.706 7.696 1.00 0.00 C ATOM 213 O ASP A 13 -3.598 2.100 8.383 1.00 0.00 O ATOM 214 CB ASP A 13 -2.614 5.155 8.152 1.00 0.00 C ATOM 215 CG ASP A 13 -2.369 5.983 9.415 1.00 0.00 C ATOM 216 OD1 ASP A 13 -1.379 6.695 9.450 1.00 0.00 O ATOM 217 OD2 ASP A 13 -3.176 5.892 10.325 1.00 0.00 O ATOM 0 H ASP A 13 -0.418 4.700 7.052 1.00 0.00 H new ATOM 0 HA ASP A 13 -1.731 3.593 9.339 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -2.238 5.686 7.278 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.684 5.010 8.001 1.00 0.00 H new ATOM 222 N ALA A 14 -2.660 2.441 6.428 1.00 0.00 N ATOM 223 CA ALA A 14 -3.483 1.378 5.791 1.00 0.00 C ATOM 224 C ALA A 14 -2.698 0.073 5.815 1.00 0.00 C ATOM 225 O ALA A 14 -3.197 -0.958 6.208 1.00 0.00 O ATOM 226 CB ALA A 14 -3.778 1.763 4.342 1.00 0.00 C ATOM 0 H ALA A 14 -2.008 2.917 5.804 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.422 1.260 6.332 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.381 0.985 3.874 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.323 2.707 4.320 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.841 1.873 3.797 1.00 0.00 H new ATOM 232 N ILE A 15 -1.470 0.126 5.392 1.00 0.00 N ATOM 233 CA ILE A 15 -0.603 -1.087 5.370 1.00 0.00 C ATOM 234 C ILE A 15 -0.569 -1.750 6.746 1.00 0.00 C ATOM 235 O ILE A 15 -0.334 -2.935 6.875 1.00 0.00 O ATOM 236 CB ILE A 15 0.805 -0.644 5.025 1.00 0.00 C ATOM 237 CG1 ILE A 15 0.833 -0.140 3.586 1.00 0.00 C ATOM 238 CG2 ILE A 15 1.762 -1.822 5.192 1.00 0.00 C ATOM 239 CD1 ILE A 15 2.238 0.356 3.256 1.00 0.00 C ATOM 0 H ILE A 15 -1.019 0.975 5.053 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.994 -1.798 4.642 1.00 0.00 H new ATOM 0 HB ILE A 15 1.116 0.161 5.691 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.547 -0.939 2.902 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.110 0.665 3.456 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.775 -1.506 4.944 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.733 -2.171 6.224 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.462 -2.632 4.527 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.264 0.718 2.228 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.506 1.167 3.933 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.949 -0.462 3.371 1.00 0.00 H new ATOM 251 N ALA A 16 -0.767 -0.981 7.777 1.00 0.00 N ATOM 252 CA ALA A 16 -0.715 -1.541 9.164 1.00 0.00 C ATOM 253 C ALA A 16 -1.806 -2.598 9.381 1.00 0.00 C ATOM 254 O ALA A 16 -1.886 -3.199 10.435 1.00 0.00 O ATOM 255 CB ALA A 16 -0.907 -0.406 10.173 1.00 0.00 C ATOM 0 H ALA A 16 -0.964 0.018 7.724 1.00 0.00 H new ATOM 0 HA ALA A 16 0.256 -2.017 9.305 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.870 -0.809 11.185 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.114 0.331 10.047 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.874 0.069 10.007 1.00 0.00 H new ATOM 261 N GLU A 17 -2.649 -2.834 8.415 1.00 0.00 N ATOM 262 CA GLU A 17 -3.722 -3.846 8.605 1.00 0.00 C ATOM 263 C GLU A 17 -3.622 -4.932 7.528 1.00 0.00 C ATOM 264 O GLU A 17 -4.366 -5.893 7.536 1.00 0.00 O ATOM 265 CB GLU A 17 -5.079 -3.149 8.511 1.00 0.00 C ATOM 266 CG GLU A 17 -5.849 -3.364 9.813 1.00 0.00 C ATOM 267 CD GLU A 17 -7.278 -2.840 9.657 1.00 0.00 C ATOM 268 OE1 GLU A 17 -7.438 -1.766 9.101 1.00 0.00 O ATOM 269 OE2 GLU A 17 -8.188 -3.523 10.098 1.00 0.00 O ATOM 0 H GLU A 17 -2.641 -2.371 7.506 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.611 -4.315 9.583 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.941 -2.083 8.328 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.647 -3.546 7.670 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.865 -4.424 10.067 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.349 -2.848 10.632 1.00 0.00 H new ATOM 276 N LEU A 18 -2.713 -4.792 6.601 1.00 0.00 N ATOM 277 CA LEU A 18 -2.579 -5.824 5.532 1.00 0.00 C ATOM 278 C LEU A 18 -1.421 -6.764 5.870 1.00 0.00 C ATOM 279 O LEU A 18 -1.493 -7.956 5.650 1.00 0.00 O ATOM 280 CB LEU A 18 -2.310 -5.142 4.189 1.00 0.00 C ATOM 281 CG LEU A 18 -3.488 -4.238 3.830 1.00 0.00 C ATOM 282 CD1 LEU A 18 -4.803 -4.992 4.045 1.00 0.00 C ATOM 283 CD2 LEU A 18 -3.464 -2.998 4.721 1.00 0.00 C ATOM 0 H LEU A 18 -2.060 -4.011 6.537 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.504 -6.397 5.466 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.392 -4.556 4.244 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.163 -5.892 3.412 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.409 -3.941 2.784 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.640 -4.344 3.788 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.822 -5.878 3.411 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.884 -5.292 5.090 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.304 -2.351 4.467 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.541 -3.299 5.766 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.530 -2.457 4.567 1.00 0.00 H new ATOM 295 N LYS A 19 -0.354 -6.238 6.404 1.00 0.00 N ATOM 296 CA LYS A 19 0.805 -7.105 6.756 1.00 0.00 C ATOM 297 C LYS A 19 0.311 -8.289 7.591 1.00 0.00 C ATOM 298 O LYS A 19 0.690 -9.421 7.364 1.00 0.00 O ATOM 299 CB LYS A 19 1.822 -6.287 7.562 1.00 0.00 C ATOM 300 CG LYS A 19 2.894 -7.209 8.159 1.00 0.00 C ATOM 301 CD LYS A 19 4.097 -7.274 7.216 1.00 0.00 C ATOM 302 CE LYS A 19 5.358 -7.605 8.018 1.00 0.00 C ATOM 303 NZ LYS A 19 5.502 -9.083 8.130 1.00 0.00 N ATOM 0 H LYS A 19 -0.234 -5.247 6.612 1.00 0.00 H new ATOM 0 HA LYS A 19 1.281 -7.477 5.849 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.291 -5.542 6.919 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.313 -5.746 8.360 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.204 -6.838 9.136 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.485 -8.208 8.313 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.931 -8.031 6.450 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.221 -6.321 6.701 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.235 -7.180 7.529 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.298 -7.159 9.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.359 -9.308 8.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.670 -9.477 8.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.578 -9.497 7.179 1.00 0.00 H new ATOM 317 N LYS A 20 -0.532 -8.038 8.556 1.00 0.00 N ATOM 318 CA LYS A 20 -1.048 -9.151 9.403 1.00 0.00 C ATOM 319 C LYS A 20 -1.909 -10.086 8.551 1.00 0.00 C ATOM 320 O LYS A 20 -1.979 -11.275 8.794 1.00 0.00 O ATOM 321 CB LYS A 20 -1.895 -8.577 10.540 1.00 0.00 C ATOM 322 CG LYS A 20 -1.100 -8.630 11.846 1.00 0.00 C ATOM 323 CD LYS A 20 0.235 -7.908 11.659 1.00 0.00 C ATOM 324 CE LYS A 20 0.398 -6.846 12.747 1.00 0.00 C ATOM 325 NZ LYS A 20 0.843 -7.497 14.011 1.00 0.00 N ATOM 0 H LYS A 20 -0.885 -7.111 8.794 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.208 -9.708 9.819 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.176 -7.548 10.315 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.820 -9.145 10.641 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.669 -8.163 12.650 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.928 -9.666 12.138 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.057 -8.622 11.707 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.274 -7.443 10.674 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.126 -6.098 12.434 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.546 -6.325 12.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.954 -6.776 14.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.133 -8.195 14.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.753 -7.975 13.854 1.00 0.00 H new ATOM 339 N ALA A 21 -2.569 -9.558 7.556 1.00 0.00 N ATOM 340 CA ALA A 21 -3.428 -10.417 6.691 1.00 0.00 C ATOM 341 C ALA A 21 -2.570 -11.499 6.032 1.00 0.00 C ATOM 342 O ALA A 21 -2.906 -12.667 6.048 1.00 0.00 O ATOM 343 CB ALA A 21 -4.084 -9.557 5.609 1.00 0.00 C ATOM 0 H ALA A 21 -2.551 -8.570 7.305 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.200 -10.887 7.300 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.712 -10.184 4.977 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.696 -8.787 6.078 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.312 -9.086 5.001 1.00 0.00 H new ATOM 349 N GLY A 22 -1.466 -11.119 5.450 1.00 0.00 N ATOM 350 CA GLY A 22 -0.588 -12.124 4.786 1.00 0.00 C ATOM 351 C GLY A 22 -0.122 -11.575 3.437 1.00 0.00 C ATOM 352 O GLY A 22 0.884 -11.995 2.898 1.00 0.00 O ATOM 0 H GLY A 22 -1.134 -10.156 5.405 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.272 -12.346 5.418 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.129 -13.059 4.644 1.00 0.00 H new ATOM 356 N ILE A 23 -0.844 -10.638 2.889 1.00 0.00 N ATOM 357 CA ILE A 23 -0.443 -10.057 1.578 1.00 0.00 C ATOM 358 C ILE A 23 0.868 -9.287 1.746 1.00 0.00 C ATOM 359 O ILE A 23 0.965 -8.379 2.548 1.00 0.00 O ATOM 360 CB ILE A 23 -1.536 -9.104 1.095 1.00 0.00 C ATOM 361 CG1 ILE A 23 -2.856 -9.869 0.983 1.00 0.00 C ATOM 362 CG2 ILE A 23 -1.157 -8.540 -0.275 1.00 0.00 C ATOM 363 CD1 ILE A 23 -3.946 -8.935 0.456 1.00 0.00 C ATOM 0 H ILE A 23 -1.696 -10.249 3.293 1.00 0.00 H new ATOM 0 HA ILE A 23 -0.305 -10.855 0.848 1.00 0.00 H new ATOM 0 HB ILE A 23 -1.645 -8.284 1.805 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -2.738 -10.721 0.314 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -3.142 -10.265 1.957 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -1.938 -7.861 -0.617 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -0.214 -7.999 -0.198 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -1.049 -9.358 -0.988 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -4.886 -9.481 0.377 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -4.070 -8.097 1.142 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -3.660 -8.560 -0.527 1.00 0.00 H new ATOM 375 N THR A 24 1.879 -9.644 1.005 1.00 0.00 N ATOM 376 CA THR A 24 3.180 -8.932 1.134 1.00 0.00 C ATOM 377 C THR A 24 3.669 -8.491 -0.245 1.00 0.00 C ATOM 378 O THR A 24 4.726 -7.910 -0.379 1.00 0.00 O ATOM 379 CB THR A 24 4.211 -9.866 1.767 1.00 0.00 C ATOM 380 OG1 THR A 24 4.654 -10.806 0.799 1.00 0.00 O ATOM 381 CG2 THR A 24 3.572 -10.603 2.946 1.00 0.00 C ATOM 0 H THR A 24 1.861 -10.397 0.317 1.00 0.00 H new ATOM 0 HA THR A 24 3.048 -8.053 1.765 1.00 0.00 H new ATOM 0 HB THR A 24 5.062 -9.285 2.122 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.316 -11.404 1.203 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.306 -11.270 3.399 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.233 -9.879 3.687 1.00 0.00 H new ATOM 0 HG23 THR A 24 2.721 -11.186 2.593 1.00 0.00 H new ATOM 389 N SER A 25 2.909 -8.759 -1.274 1.00 0.00 N ATOM 390 CA SER A 25 3.339 -8.345 -2.638 1.00 0.00 C ATOM 391 C SER A 25 3.875 -6.915 -2.577 1.00 0.00 C ATOM 392 O SER A 25 3.607 -6.184 -1.644 1.00 0.00 O ATOM 393 CB SER A 25 2.145 -8.400 -3.590 1.00 0.00 C ATOM 394 OG SER A 25 2.600 -8.211 -4.923 1.00 0.00 O ATOM 0 H SER A 25 2.013 -9.245 -1.228 1.00 0.00 H new ATOM 0 HA SER A 25 4.117 -9.018 -2.998 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.637 -9.360 -3.499 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.420 -7.629 -3.328 1.00 0.00 H new ATOM 0 HG SER A 25 1.837 -8.247 -5.537 1.00 0.00 H new ATOM 400 N ASP A 26 4.631 -6.507 -3.557 1.00 0.00 N ATOM 401 CA ASP A 26 5.178 -5.123 -3.537 1.00 0.00 C ATOM 402 C ASP A 26 4.328 -4.224 -4.432 1.00 0.00 C ATOM 403 O ASP A 26 4.464 -3.019 -4.424 1.00 0.00 O ATOM 404 CB ASP A 26 6.619 -5.134 -4.051 1.00 0.00 C ATOM 405 CG ASP A 26 6.635 -5.575 -5.516 1.00 0.00 C ATOM 406 OD1 ASP A 26 6.385 -4.739 -6.368 1.00 0.00 O ATOM 407 OD2 ASP A 26 6.895 -6.741 -5.760 1.00 0.00 O ATOM 0 H ASP A 26 4.893 -7.069 -4.367 1.00 0.00 H new ATOM 0 HA ASP A 26 5.159 -4.743 -2.516 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.058 -4.141 -3.954 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.226 -5.811 -3.450 1.00 0.00 H new ATOM 412 N PHE A 27 3.454 -4.795 -5.208 1.00 0.00 N ATOM 413 CA PHE A 27 2.606 -3.962 -6.098 1.00 0.00 C ATOM 414 C PHE A 27 1.433 -3.386 -5.299 1.00 0.00 C ATOM 415 O PHE A 27 0.676 -2.572 -5.790 1.00 0.00 O ATOM 416 CB PHE A 27 2.087 -4.823 -7.254 1.00 0.00 C ATOM 417 CG PHE A 27 0.930 -4.132 -7.932 1.00 0.00 C ATOM 418 CD1 PHE A 27 1.116 -2.885 -8.538 1.00 0.00 C ATOM 419 CD2 PHE A 27 -0.329 -4.741 -7.955 1.00 0.00 C ATOM 420 CE1 PHE A 27 0.041 -2.245 -9.167 1.00 0.00 C ATOM 421 CE2 PHE A 27 -1.405 -4.103 -8.583 1.00 0.00 C ATOM 422 CZ PHE A 27 -1.219 -2.854 -9.189 1.00 0.00 C ATOM 0 H PHE A 27 3.291 -5.800 -5.264 1.00 0.00 H new ATOM 0 HA PHE A 27 3.194 -3.138 -6.502 1.00 0.00 H new ATOM 0 HB2 PHE A 27 2.887 -5.002 -7.973 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.771 -5.797 -6.880 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.089 -2.416 -8.521 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.471 -5.704 -7.488 1.00 0.00 H new ATOM 0 HE1 PHE A 27 0.184 -1.282 -9.635 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -2.377 -4.573 -8.600 1.00 0.00 H new ATOM 0 HZ PHE A 27 -2.048 -2.360 -9.674 1.00 0.00 H new ATOM 432 N TYR A 28 1.283 -3.792 -4.070 1.00 0.00 N ATOM 433 CA TYR A 28 0.167 -3.257 -3.240 1.00 0.00 C ATOM 434 C TYR A 28 0.757 -2.377 -2.147 1.00 0.00 C ATOM 435 O TYR A 28 0.210 -1.353 -1.790 1.00 0.00 O ATOM 436 CB TYR A 28 -0.608 -4.415 -2.615 1.00 0.00 C ATOM 437 CG TYR A 28 -1.179 -5.266 -3.719 1.00 0.00 C ATOM 438 CD1 TYR A 28 -1.709 -4.657 -4.859 1.00 0.00 C ATOM 439 CD2 TYR A 28 -1.171 -6.660 -3.608 1.00 0.00 C ATOM 440 CE1 TYR A 28 -2.232 -5.437 -5.892 1.00 0.00 C ATOM 441 CE2 TYR A 28 -1.696 -7.447 -4.641 1.00 0.00 C ATOM 442 CZ TYR A 28 -2.225 -6.833 -5.786 1.00 0.00 C ATOM 443 OH TYR A 28 -2.738 -7.604 -6.809 1.00 0.00 O ATOM 0 H TYR A 28 1.884 -4.471 -3.604 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.515 -2.673 -3.858 1.00 0.00 H new ATOM 0 HB2 TYR A 28 0.049 -5.010 -1.980 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.407 -4.035 -1.979 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.714 -3.580 -4.941 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -0.760 -7.129 -2.726 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.642 -4.964 -6.772 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -1.694 -8.524 -4.556 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.090 -8.298 -7.052 1.00 0.00 H new ATOM 453 N PHE A 29 1.882 -2.768 -1.627 1.00 0.00 N ATOM 454 CA PHE A 29 2.534 -1.957 -0.568 1.00 0.00 C ATOM 455 C PHE A 29 3.385 -0.875 -1.230 1.00 0.00 C ATOM 456 O PHE A 29 3.380 0.271 -0.825 1.00 0.00 O ATOM 457 CB PHE A 29 3.434 -2.853 0.284 1.00 0.00 C ATOM 458 CG PHE A 29 2.620 -3.579 1.337 1.00 0.00 C ATOM 459 CD1 PHE A 29 1.493 -2.974 1.918 1.00 0.00 C ATOM 460 CD2 PHE A 29 3.003 -4.865 1.738 1.00 0.00 C ATOM 461 CE1 PHE A 29 0.756 -3.658 2.892 1.00 0.00 C ATOM 462 CE2 PHE A 29 2.263 -5.546 2.714 1.00 0.00 C ATOM 463 CZ PHE A 29 1.140 -4.941 3.289 1.00 0.00 C ATOM 0 H PHE A 29 2.380 -3.618 -1.891 1.00 0.00 H new ATOM 0 HA PHE A 29 1.774 -1.501 0.066 1.00 0.00 H new ATOM 0 HB2 PHE A 29 3.943 -3.576 -0.352 1.00 0.00 H new ATOM 0 HB3 PHE A 29 4.206 -2.251 0.764 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.195 -1.982 1.613 1.00 0.00 H new ATOM 0 HD2 PHE A 29 3.870 -5.332 1.295 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.111 -3.193 3.337 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.559 -6.538 3.022 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.570 -5.467 4.041 1.00 0.00 H new ATOM 473 N ASN A 30 4.112 -1.231 -2.251 1.00 0.00 N ATOM 474 CA ASN A 30 4.960 -0.226 -2.950 1.00 0.00 C ATOM 475 C ASN A 30 4.057 0.748 -3.701 1.00 0.00 C ATOM 476 O ASN A 30 4.096 1.942 -3.484 1.00 0.00 O ATOM 477 CB ASN A 30 5.876 -0.933 -3.949 1.00 0.00 C ATOM 478 CG ASN A 30 7.083 -0.045 -4.259 1.00 0.00 C ATOM 479 OD1 ASN A 30 7.626 0.592 -3.378 1.00 0.00 O ATOM 480 ND2 ASN A 30 7.526 0.024 -5.482 1.00 0.00 N ATOM 0 H ASN A 30 4.156 -2.176 -2.632 1.00 0.00 H new ATOM 0 HA ASN A 30 5.566 0.312 -2.221 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.209 -1.887 -3.540 1.00 0.00 H new ATOM 0 HB3 ASN A 30 5.329 -1.153 -4.866 1.00 0.00 H new ATOM 0 HD21 ASN A 30 8.329 0.613 -5.701 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.070 -0.511 -6.221 1.00 0.00 H new ATOM 487 N ALA A 31 3.242 0.244 -4.584 1.00 0.00 N ATOM 488 CA ALA A 31 2.333 1.138 -5.350 1.00 0.00 C ATOM 489 C ALA A 31 1.426 1.889 -4.374 1.00 0.00 C ATOM 490 O ALA A 31 0.811 2.878 -4.720 1.00 0.00 O ATOM 491 CB ALA A 31 1.478 0.304 -6.305 1.00 0.00 C ATOM 0 H ALA A 31 3.166 -0.748 -4.808 1.00 0.00 H new ATOM 0 HA ALA A 31 2.922 1.852 -5.926 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.813 0.961 -6.865 1.00 0.00 H new ATOM 0 HB2 ALA A 31 2.125 -0.234 -6.998 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.886 -0.411 -5.733 1.00 0.00 H new ATOM 497 N ILE A 32 1.340 1.427 -3.154 1.00 0.00 N ATOM 498 CA ILE A 32 0.473 2.119 -2.160 1.00 0.00 C ATOM 499 C ILE A 32 0.874 3.599 -2.099 1.00 0.00 C ATOM 500 O ILE A 32 0.037 4.475 -2.003 1.00 0.00 O ATOM 501 CB ILE A 32 0.622 1.428 -0.783 1.00 0.00 C ATOM 502 CG1 ILE A 32 -0.759 0.972 -0.304 1.00 0.00 C ATOM 503 CG2 ILE A 32 1.223 2.379 0.262 1.00 0.00 C ATOM 504 CD1 ILE A 32 -1.695 2.179 -0.211 1.00 0.00 C ATOM 0 H ILE A 32 1.831 0.604 -2.806 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.575 2.059 -2.452 1.00 0.00 H new ATOM 0 HB ILE A 32 1.294 0.577 -0.898 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -1.169 0.234 -0.993 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.676 0.488 0.669 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.313 1.861 1.217 1.00 0.00 H new ATOM 0 HG22 ILE A 32 2.209 2.706 -0.068 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.574 3.247 0.380 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -2.677 1.852 0.130 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.287 2.902 0.496 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -1.788 2.644 -1.193 1.00 0.00 H new ATOM 516 N ASN A 33 2.147 3.882 -2.164 1.00 0.00 N ATOM 517 CA ASN A 33 2.593 5.303 -2.118 1.00 0.00 C ATOM 518 C ASN A 33 2.317 5.958 -3.472 1.00 0.00 C ATOM 519 O ASN A 33 1.983 7.124 -3.554 1.00 0.00 O ATOM 520 CB ASN A 33 4.093 5.362 -1.820 1.00 0.00 C ATOM 521 CG ASN A 33 4.880 4.859 -3.033 1.00 0.00 C ATOM 522 OD1 ASN A 33 4.949 5.599 -4.106 1.00 0.00 O flip ATOM 523 ND2 ASN A 33 5.439 3.782 -3.002 1.00 0.00 N flip ATOM 0 H ASN A 33 2.895 3.193 -2.247 1.00 0.00 H new ATOM 0 HA ASN A 33 2.050 5.832 -1.335 1.00 0.00 H new ATOM 0 HB2 ASN A 33 4.386 6.385 -1.582 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.324 4.753 -0.946 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.385 3.203 -2.164 1.00 0.00 H new ATOM 0 HD22 ASN A 33 5.962 3.456 -3.814 1.00 0.00 H new ATOM 530 N LYS A 34 2.453 5.214 -4.535 1.00 0.00 N ATOM 531 CA LYS A 34 2.200 5.786 -5.887 1.00 0.00 C ATOM 532 C LYS A 34 0.793 6.385 -5.933 1.00 0.00 C ATOM 533 O LYS A 34 0.512 7.273 -6.713 1.00 0.00 O ATOM 534 CB LYS A 34 2.316 4.676 -6.933 1.00 0.00 C ATOM 535 CG LYS A 34 3.788 4.476 -7.302 1.00 0.00 C ATOM 536 CD LYS A 34 3.924 4.340 -8.819 1.00 0.00 C ATOM 537 CE LYS A 34 4.858 3.174 -9.149 1.00 0.00 C ATOM 538 NZ LYS A 34 5.987 3.151 -8.176 1.00 0.00 N ATOM 0 H LYS A 34 2.729 4.232 -4.525 1.00 0.00 H new ATOM 0 HA LYS A 34 2.932 6.566 -6.097 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.898 3.748 -6.542 1.00 0.00 H new ATOM 0 HB3 LYS A 34 1.739 4.936 -7.821 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.380 5.320 -6.948 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.178 3.585 -6.811 1.00 0.00 H new ATOM 0 HD2 LYS A 34 2.945 4.173 -9.268 1.00 0.00 H new ATOM 0 HD3 LYS A 34 4.316 5.264 -9.243 1.00 0.00 H new ATOM 0 HE2 LYS A 34 4.310 2.233 -9.109 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.241 3.277 -10.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.842 2.788 -8.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.166 4.115 -7.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 5.743 2.534 -7.375 1.00 0.00 H new ATOM 552 N ALA A 35 -0.088 5.900 -5.100 1.00 0.00 N ATOM 553 CA ALA A 35 -1.483 6.430 -5.082 1.00 0.00 C ATOM 554 C ALA A 35 -1.465 7.951 -5.251 1.00 0.00 C ATOM 555 O ALA A 35 -0.488 8.608 -4.953 1.00 0.00 O ATOM 556 CB ALA A 35 -2.144 6.076 -3.748 1.00 0.00 C ATOM 0 H ALA A 35 0.099 5.156 -4.428 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.046 5.984 -5.902 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.163 6.462 -3.733 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -2.165 4.993 -3.628 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -1.576 6.520 -2.931 1.00 0.00 H new ATOM 562 N LYS A 36 -2.541 8.514 -5.730 1.00 0.00 N ATOM 563 CA LYS A 36 -2.589 9.992 -5.920 1.00 0.00 C ATOM 564 C LYS A 36 -3.034 10.661 -4.618 1.00 0.00 C ATOM 565 O LYS A 36 -2.256 11.306 -3.944 1.00 0.00 O ATOM 566 CB LYS A 36 -3.580 10.329 -7.034 1.00 0.00 C ATOM 567 CG LYS A 36 -3.044 11.500 -7.856 1.00 0.00 C ATOM 568 CD LYS A 36 -4.202 12.414 -8.259 1.00 0.00 C ATOM 569 CE LYS A 36 -4.042 12.831 -9.721 1.00 0.00 C ATOM 570 NZ LYS A 36 -5.374 12.817 -10.390 1.00 0.00 N ATOM 0 H LYS A 36 -3.389 8.014 -5.998 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.599 10.356 -6.193 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.732 9.461 -7.675 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.550 10.584 -6.607 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -2.310 12.060 -7.276 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -2.533 11.130 -8.745 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -5.152 11.897 -8.120 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -4.222 13.296 -7.619 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -3.604 13.827 -9.780 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -3.359 12.152 -10.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -5.266 13.101 -11.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -5.775 11.859 -10.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -6.012 13.482 -9.908 1.00 0.00 H new ATOM 584 N THR A 37 -4.278 10.511 -4.255 1.00 0.00 N ATOM 585 CA THR A 37 -4.762 11.137 -2.993 1.00 0.00 C ATOM 586 C THR A 37 -5.006 10.044 -1.953 1.00 0.00 C ATOM 587 O THR A 37 -4.806 8.876 -2.214 1.00 0.00 O ATOM 588 CB THR A 37 -6.068 11.889 -3.259 1.00 0.00 C ATOM 589 OG1 THR A 37 -6.730 11.310 -4.375 1.00 0.00 O ATOM 590 CG2 THR A 37 -5.761 13.357 -3.553 1.00 0.00 C ATOM 0 H THR A 37 -4.978 9.984 -4.776 1.00 0.00 H new ATOM 0 HA THR A 37 -4.014 11.837 -2.623 1.00 0.00 H new ATOM 0 HB THR A 37 -6.711 11.822 -2.381 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.910 10.364 -4.194 1.00 0.00 H new ATOM 0 HG21 THR A 37 -6.691 13.892 -3.742 1.00 0.00 H new ATOM 0 HG22 THR A 37 -5.255 13.801 -2.696 1.00 0.00 H new ATOM 0 HG23 THR A 37 -5.118 13.426 -4.430 1.00 0.00 H new ATOM 598 N VAL A 38 -5.437 10.410 -0.778 1.00 0.00 N ATOM 599 CA VAL A 38 -5.693 9.383 0.269 1.00 0.00 C ATOM 600 C VAL A 38 -6.740 8.398 -0.239 1.00 0.00 C ATOM 601 O VAL A 38 -6.660 7.213 0.004 1.00 0.00 O ATOM 602 CB VAL A 38 -6.201 10.069 1.536 1.00 0.00 C ATOM 603 CG1 VAL A 38 -6.314 9.041 2.662 1.00 0.00 C ATOM 604 CG2 VAL A 38 -5.218 11.168 1.947 1.00 0.00 C ATOM 0 H VAL A 38 -5.623 11.373 -0.498 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.771 8.847 0.494 1.00 0.00 H new ATOM 0 HB VAL A 38 -7.180 10.508 1.345 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -6.676 9.530 3.566 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -7.012 8.256 2.369 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -5.335 8.603 2.854 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -5.578 11.659 2.851 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.239 10.728 2.139 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -5.135 11.901 1.144 1.00 0.00 H new ATOM 614 N GLU A 39 -7.715 8.876 -0.952 1.00 0.00 N ATOM 615 CA GLU A 39 -8.757 7.957 -1.485 1.00 0.00 C ATOM 616 C GLU A 39 -8.099 6.981 -2.460 1.00 0.00 C ATOM 617 O GLU A 39 -8.542 5.862 -2.624 1.00 0.00 O ATOM 618 CB GLU A 39 -9.836 8.766 -2.208 1.00 0.00 C ATOM 619 CG GLU A 39 -10.486 9.742 -1.225 1.00 0.00 C ATOM 620 CD GLU A 39 -11.584 10.532 -1.939 1.00 0.00 C ATOM 621 OE1 GLU A 39 -12.658 9.983 -2.119 1.00 0.00 O ATOM 622 OE2 GLU A 39 -11.331 11.671 -2.294 1.00 0.00 O ATOM 0 H GLU A 39 -7.838 9.860 -1.190 1.00 0.00 H new ATOM 0 HA GLU A 39 -9.220 7.405 -0.667 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -9.398 9.312 -3.043 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -10.589 8.097 -2.625 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -10.907 9.197 -0.380 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -9.736 10.423 -0.823 1.00 0.00 H new ATOM 629 N GLU A 40 -7.034 7.390 -3.096 1.00 0.00 N ATOM 630 CA GLU A 40 -6.342 6.473 -4.043 1.00 0.00 C ATOM 631 C GLU A 40 -5.477 5.508 -3.236 1.00 0.00 C ATOM 632 O GLU A 40 -5.278 4.370 -3.612 1.00 0.00 O ATOM 633 CB GLU A 40 -5.460 7.275 -4.995 1.00 0.00 C ATOM 634 CG GLU A 40 -6.154 7.400 -6.353 1.00 0.00 C ATOM 635 CD GLU A 40 -7.536 8.032 -6.164 1.00 0.00 C ATOM 636 OE1 GLU A 40 -7.774 8.579 -5.101 1.00 0.00 O ATOM 637 OE2 GLU A 40 -8.330 7.957 -7.087 1.00 0.00 O ATOM 0 H GLU A 40 -6.616 8.315 -3.001 1.00 0.00 H new ATOM 0 HA GLU A 40 -7.078 5.922 -4.628 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.267 8.265 -4.581 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.494 6.784 -5.113 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.552 8.011 -7.026 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.252 6.418 -6.815 1.00 0.00 H new ATOM 644 N VAL A 41 -4.977 5.954 -2.116 1.00 0.00 N ATOM 645 CA VAL A 41 -4.145 5.065 -1.267 1.00 0.00 C ATOM 646 C VAL A 41 -5.042 3.962 -0.718 1.00 0.00 C ATOM 647 O VAL A 41 -4.912 2.802 -1.056 1.00 0.00 O ATOM 648 CB VAL A 41 -3.568 5.864 -0.101 1.00 0.00 C ATOM 649 CG1 VAL A 41 -2.497 5.034 0.606 1.00 0.00 C ATOM 650 CG2 VAL A 41 -2.947 7.155 -0.628 1.00 0.00 C ATOM 0 H VAL A 41 -5.111 6.898 -1.754 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.328 4.643 -1.852 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.364 6.105 0.604 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.085 5.605 1.438 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.941 4.112 0.982 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.700 4.793 -0.098 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.535 7.726 0.204 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.151 6.915 -1.333 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.711 7.747 -1.132 1.00 0.00 H new ATOM 660 N ASN A 42 -5.967 4.332 0.121 1.00 0.00 N ATOM 661 CA ASN A 42 -6.906 3.334 0.700 1.00 0.00 C ATOM 662 C ASN A 42 -7.602 2.583 -0.434 1.00 0.00 C ATOM 663 O ASN A 42 -7.885 1.406 -0.331 1.00 0.00 O ATOM 664 CB ASN A 42 -7.954 4.064 1.544 1.00 0.00 C ATOM 665 CG ASN A 42 -7.277 4.705 2.757 1.00 0.00 C ATOM 666 OD1 ASN A 42 -7.375 5.995 2.938 1.00 0.00 O flip ATOM 667 ND2 ASN A 42 -6.651 4.027 3.547 1.00 0.00 N flip ATOM 0 H ASN A 42 -6.114 5.292 0.433 1.00 0.00 H new ATOM 0 HA ASN A 42 -6.358 2.628 1.324 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -8.450 4.828 0.946 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -8.724 3.365 1.871 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -6.574 3.020 3.406 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -6.202 4.465 4.351 1.00 0.00 H new ATOM 674 N ALA A 43 -7.882 3.255 -1.517 1.00 0.00 N ATOM 675 CA ALA A 43 -8.557 2.575 -2.655 1.00 0.00 C ATOM 676 C ALA A 43 -7.656 1.454 -3.176 1.00 0.00 C ATOM 677 O ALA A 43 -8.122 0.410 -3.588 1.00 0.00 O ATOM 678 CB ALA A 43 -8.819 3.584 -3.774 1.00 0.00 C ATOM 0 H ALA A 43 -7.673 4.243 -1.662 1.00 0.00 H new ATOM 0 HA ALA A 43 -9.506 2.157 -2.320 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -9.314 3.084 -4.607 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -9.458 4.384 -3.400 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.872 4.004 -4.114 1.00 0.00 H new ATOM 684 N LEU A 44 -6.368 1.666 -3.162 1.00 0.00 N ATOM 685 CA LEU A 44 -5.432 0.619 -3.660 1.00 0.00 C ATOM 686 C LEU A 44 -5.598 -0.671 -2.851 1.00 0.00 C ATOM 687 O LEU A 44 -5.770 -1.739 -3.405 1.00 0.00 O ATOM 688 CB LEU A 44 -3.993 1.117 -3.520 1.00 0.00 C ATOM 689 CG LEU A 44 -3.551 1.757 -4.834 1.00 0.00 C ATOM 690 CD1 LEU A 44 -2.431 2.760 -4.563 1.00 0.00 C ATOM 691 CD2 LEU A 44 -3.044 0.666 -5.780 1.00 0.00 C ATOM 0 H LEU A 44 -5.923 2.521 -2.827 1.00 0.00 H new ATOM 0 HA LEU A 44 -5.656 0.415 -4.707 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.924 1.841 -2.708 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -3.332 0.288 -3.265 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.394 2.275 -5.291 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.116 3.216 -5.502 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -2.792 3.534 -3.886 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -1.585 2.246 -4.108 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -2.727 1.118 -6.720 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.199 0.151 -5.322 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.844 -0.049 -5.973 1.00 0.00 H new ATOM 703 N LYS A 45 -5.533 -0.589 -1.550 1.00 0.00 N ATOM 704 CA LYS A 45 -5.669 -1.820 -0.721 1.00 0.00 C ATOM 705 C LYS A 45 -7.069 -2.415 -0.893 1.00 0.00 C ATOM 706 O LYS A 45 -7.274 -3.600 -0.716 1.00 0.00 O ATOM 707 CB LYS A 45 -5.430 -1.475 0.752 1.00 0.00 C ATOM 708 CG LYS A 45 -3.922 -1.408 1.024 1.00 0.00 C ATOM 709 CD LYS A 45 -3.269 -2.739 0.641 1.00 0.00 C ATOM 710 CE LYS A 45 -1.847 -2.793 1.204 1.00 0.00 C ATOM 711 NZ LYS A 45 -1.066 -3.831 0.474 1.00 0.00 N ATOM 0 H LYS A 45 -5.392 0.275 -1.026 1.00 0.00 H new ATOM 0 HA LYS A 45 -4.931 -2.553 -1.045 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -5.896 -0.520 0.993 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -5.893 -2.226 1.392 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -3.475 -0.595 0.452 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -3.742 -1.193 2.077 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -3.857 -3.570 1.031 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -3.246 -2.846 -0.444 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -1.366 -1.820 1.101 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -1.874 -3.024 2.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -0.244 -4.112 1.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -1.668 -4.661 0.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -0.740 -3.445 -0.435 1.00 0.00 H new ATOM 725 N ASN A 46 -8.034 -1.610 -1.236 1.00 0.00 N ATOM 726 CA ASN A 46 -9.414 -2.143 -1.416 1.00 0.00 C ATOM 727 C ASN A 46 -9.508 -2.885 -2.750 1.00 0.00 C ATOM 728 O ASN A 46 -10.408 -3.673 -2.970 1.00 0.00 O ATOM 729 CB ASN A 46 -10.413 -0.985 -1.400 1.00 0.00 C ATOM 730 CG ASN A 46 -10.978 -0.821 0.012 1.00 0.00 C ATOM 731 OD1 ASN A 46 -11.155 -1.790 0.723 1.00 0.00 O ATOM 732 ND2 ASN A 46 -11.271 0.372 0.450 1.00 0.00 N ATOM 0 H ASN A 46 -7.929 -0.609 -1.399 1.00 0.00 H new ATOM 0 HA ASN A 46 -9.646 -2.833 -0.604 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -9.924 -0.064 -1.717 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -11.220 -1.177 -2.107 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -11.649 0.492 1.390 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -11.122 1.185 -0.147 1.00 0.00 H new ATOM 739 N GLU A 47 -8.586 -2.647 -3.641 1.00 0.00 N ATOM 740 CA GLU A 47 -8.626 -3.347 -4.957 1.00 0.00 C ATOM 741 C GLU A 47 -7.835 -4.649 -4.860 1.00 0.00 C ATOM 742 O GLU A 47 -7.920 -5.498 -5.718 1.00 0.00 O ATOM 743 CB GLU A 47 -8.009 -2.451 -6.034 1.00 0.00 C ATOM 744 CG GLU A 47 -7.770 -3.269 -7.304 1.00 0.00 C ATOM 745 CD GLU A 47 -6.293 -3.660 -7.392 1.00 0.00 C ATOM 746 OE1 GLU A 47 -5.758 -4.107 -6.391 1.00 0.00 O ATOM 747 OE2 GLU A 47 -5.722 -3.503 -8.459 1.00 0.00 O ATOM 0 H GLU A 47 -7.808 -2.000 -3.516 1.00 0.00 H new ATOM 0 HA GLU A 47 -9.660 -3.567 -5.222 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -8.672 -1.613 -6.248 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -7.069 -2.031 -5.677 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -8.393 -4.163 -7.296 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -8.056 -2.689 -8.181 1.00 0.00 H new ATOM 754 N ILE A 48 -7.075 -4.813 -3.814 1.00 0.00 N ATOM 755 CA ILE A 48 -6.285 -6.065 -3.653 1.00 0.00 C ATOM 756 C ILE A 48 -7.239 -7.204 -3.280 1.00 0.00 C ATOM 757 O ILE A 48 -7.055 -8.334 -3.681 1.00 0.00 O ATOM 758 CB ILE A 48 -5.231 -5.853 -2.551 1.00 0.00 C ATOM 759 CG1 ILE A 48 -3.940 -5.341 -3.184 1.00 0.00 C ATOM 760 CG2 ILE A 48 -4.938 -7.164 -1.818 1.00 0.00 C ATOM 761 CD1 ILE A 48 -4.066 -3.842 -3.457 1.00 0.00 C ATOM 0 H ILE A 48 -6.967 -4.133 -3.062 1.00 0.00 H new ATOM 0 HA ILE A 48 -5.774 -6.321 -4.581 1.00 0.00 H new ATOM 0 HB ILE A 48 -5.619 -5.129 -1.835 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -3.097 -5.531 -2.520 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -3.741 -5.875 -4.113 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -4.191 -6.989 -1.044 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -5.854 -7.537 -1.360 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -4.561 -7.901 -2.527 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -3.144 -3.476 -3.909 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -4.899 -3.665 -4.137 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -4.245 -3.315 -2.520 1.00 0.00 H new ATOM 773 N LEU A 49 -8.254 -6.919 -2.515 1.00 0.00 N ATOM 774 CA LEU A 49 -9.204 -7.989 -2.122 1.00 0.00 C ATOM 775 C LEU A 49 -9.883 -8.572 -3.365 1.00 0.00 C ATOM 776 O LEU A 49 -10.347 -9.694 -3.353 1.00 0.00 O ATOM 777 CB LEU A 49 -10.260 -7.405 -1.185 1.00 0.00 C ATOM 778 CG LEU A 49 -10.737 -8.494 -0.231 1.00 0.00 C ATOM 779 CD1 LEU A 49 -9.686 -8.721 0.858 1.00 0.00 C ATOM 780 CD2 LEU A 49 -12.057 -8.065 0.413 1.00 0.00 C ATOM 0 H LEU A 49 -8.465 -5.992 -2.146 1.00 0.00 H new ATOM 0 HA LEU A 49 -8.660 -8.784 -1.612 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -9.843 -6.569 -0.623 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -11.099 -7.015 -1.761 1.00 0.00 H new ATOM 0 HG LEU A 49 -10.887 -9.420 -0.785 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -10.030 -9.500 1.539 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -8.747 -9.029 0.399 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -9.532 -7.796 1.414 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -12.399 -8.843 1.095 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -11.908 -7.138 0.966 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -12.806 -7.908 -0.363 1.00 0.00 H new ATOM 792 N LYS A 50 -9.954 -7.829 -4.439 1.00 0.00 N ATOM 793 CA LYS A 50 -10.614 -8.372 -5.662 1.00 0.00 C ATOM 794 C LYS A 50 -9.632 -8.362 -6.838 1.00 0.00 C ATOM 795 O LYS A 50 -9.954 -8.792 -7.927 1.00 0.00 O ATOM 796 CB LYS A 50 -11.833 -7.513 -6.008 1.00 0.00 C ATOM 797 CG LYS A 50 -12.833 -7.555 -4.848 1.00 0.00 C ATOM 798 CD LYS A 50 -14.260 -7.439 -5.392 1.00 0.00 C ATOM 799 CE LYS A 50 -15.229 -7.177 -4.237 1.00 0.00 C ATOM 800 NZ LYS A 50 -16.534 -7.841 -4.517 1.00 0.00 N ATOM 0 H LYS A 50 -9.588 -6.881 -4.522 1.00 0.00 H new ATOM 0 HA LYS A 50 -10.930 -9.397 -5.471 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -11.525 -6.485 -6.199 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -12.303 -7.880 -6.921 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -12.720 -8.485 -4.291 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -12.632 -6.741 -4.152 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -14.318 -6.630 -6.120 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -14.537 -8.356 -5.912 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -14.810 -7.555 -3.305 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -15.376 -6.105 -4.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -17.191 -7.661 -3.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -16.936 -7.460 -5.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -16.387 -8.866 -4.619 1.00 0.00 H new ATOM 814 N ALA A 51 -8.440 -7.877 -6.631 1.00 0.00 N ATOM 815 CA ALA A 51 -7.449 -7.844 -7.745 1.00 0.00 C ATOM 816 C ALA A 51 -6.459 -9.000 -7.595 1.00 0.00 C ATOM 817 O ALA A 51 -5.901 -9.480 -8.561 1.00 0.00 O ATOM 818 CB ALA A 51 -6.685 -6.518 -7.714 1.00 0.00 C ATOM 0 H ALA A 51 -8.109 -7.503 -5.742 1.00 0.00 H new ATOM 0 HA ALA A 51 -7.977 -7.941 -8.693 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -5.961 -6.496 -8.529 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -7.386 -5.691 -7.829 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -6.163 -6.421 -6.762 1.00 0.00 H new ATOM 824 N HIS A 52 -6.222 -9.444 -6.389 1.00 0.00 N ATOM 825 CA HIS A 52 -5.255 -10.558 -6.188 1.00 0.00 C ATOM 826 C HIS A 52 -5.871 -11.625 -5.270 1.00 0.00 C ATOM 827 O HIS A 52 -5.257 -12.630 -4.974 1.00 0.00 O ATOM 828 CB HIS A 52 -3.953 -9.980 -5.589 1.00 0.00 C ATOM 829 CG HIS A 52 -3.837 -10.290 -4.120 1.00 0.00 C ATOM 830 ND1 HIS A 52 -4.742 -10.205 -3.093 1.00 0.00 N flip ATOM 831 CD2 HIS A 52 -2.658 -10.741 -3.549 1.00 0.00 C flip ATOM 832 CE1 HIS A 52 -4.138 -10.598 -1.902 1.00 0.00 C flip ATOM 833 NE2 HIS A 52 -2.883 -10.909 -2.234 1.00 0.00 N flip ATOM 0 H HIS A 52 -6.655 -9.084 -5.539 1.00 0.00 H new ATOM 0 HA HIS A 52 -5.022 -11.037 -7.139 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -3.094 -10.392 -6.118 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -3.931 -8.900 -5.737 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -5.711 -9.900 -3.188 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.728 -10.924 -4.066 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -4.588 -10.642 -0.921 1.00 0.00 H new ATOM 841 N ALA A 53 -7.079 -11.416 -4.824 1.00 0.00 N ATOM 842 CA ALA A 53 -7.729 -12.421 -3.933 1.00 0.00 C ATOM 843 C ALA A 53 -9.248 -12.354 -4.107 1.00 0.00 C ATOM 844 O ALA A 53 -9.710 -12.601 -5.208 1.00 0.00 O ATOM 845 CB ALA A 53 -7.369 -12.126 -2.475 1.00 0.00 C ATOM 846 OXT ALA A 53 -9.923 -12.057 -3.135 1.00 0.00 O ATOM 0 H ALA A 53 -7.644 -10.594 -5.037 1.00 0.00 H new ATOM 0 HA ALA A 53 -7.377 -13.418 -4.198 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -7.845 -12.862 -1.827 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -6.287 -12.178 -2.350 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -7.718 -11.128 -2.209 1.00 0.00 H new