USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 301 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 11 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0844) USER MOD Single : A 14 LYS NZ :NH3+ -158:sc= -0.0801 (180deg=-0.406) USER MOD Single : A 15 HIS : no HD1:sc= -0.332 X(o=-0.33,f=-0.013) USER MOD Single : A 17 THR OG1 : rot -15:sc= 0.0758 USER MOD Single : A 19 MET CE :methyl 180:sc=-0.00962 (180deg=-0.00962) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.805 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0.17) USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -1.91! C(o=-1.9!,f=-10!) USER MOD Single : A 35 ASN : amide:sc= -2.45 K(o=-2.5,f=-4.2!) USER MOD Single : A 36 ASN : amide:sc= -2.34! C(o=-2.3!,f=-3.4!) USER MOD Single : A 42 ASN : amide:sc= -8.36! K(o=-8.4!,f=-2.5) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N VAL A 8 12.058 3.389 5.802 1.00 0.00 N ATOM 67 CA VAL A 8 11.308 3.147 4.576 1.00 0.00 C ATOM 68 C VAL A 8 12.092 3.609 3.352 1.00 0.00 C ATOM 69 O VAL A 8 12.927 4.510 3.441 1.00 0.00 O ATOM 70 CB VAL A 8 9.946 3.865 4.600 1.00 0.00 C ATOM 71 CG1 VAL A 8 10.136 5.366 4.755 1.00 0.00 C ATOM 72 CG2 VAL A 8 9.153 3.546 3.342 1.00 0.00 C ATOM 0 HA VAL A 8 11.142 2.071 4.514 1.00 0.00 H new ATOM 0 HB VAL A 8 9.380 3.504 5.459 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.163 5.856 4.770 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.660 5.572 5.688 1.00 0.00 H new ATOM 0 HG13 VAL A 8 10.721 5.747 3.918 1.00 0.00 H new ATOM 0 HG21 VAL A 8 8.193 4.062 3.376 1.00 0.00 H new ATOM 0 HG22 VAL A 8 9.712 3.876 2.466 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.985 2.471 3.281 1.00 0.00 H new ATOM 82 N ASP A 9 11.817 2.987 2.211 1.00 0.00 N ATOM 83 CA ASP A 9 12.495 3.335 0.968 1.00 0.00 C ATOM 84 C ASP A 9 11.637 4.273 0.125 1.00 0.00 C ATOM 85 O ASP A 9 10.739 3.832 -0.591 1.00 0.00 O ATOM 86 CB ASP A 9 12.826 2.072 0.171 1.00 0.00 C ATOM 87 CG ASP A 9 13.638 2.369 -1.074 1.00 0.00 C ATOM 88 OD1 ASP A 9 13.685 3.548 -1.485 1.00 0.00 O ATOM 89 OD2 ASP A 9 14.226 1.423 -1.638 1.00 0.00 O ATOM 0 H ASP A 9 11.129 2.239 2.121 1.00 0.00 H new ATOM 0 HA ASP A 9 13.422 3.849 1.221 1.00 0.00 H new ATOM 0 HB2 ASP A 9 13.380 1.380 0.806 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.900 1.572 -0.113 1.00 0.00 H new ATOM 94 N GLU A 10 11.920 5.569 0.217 1.00 0.00 N ATOM 95 CA GLU A 10 11.172 6.568 -0.536 1.00 0.00 C ATOM 96 C GLU A 10 10.868 6.072 -1.947 1.00 0.00 C ATOM 97 O GLU A 10 9.717 6.078 -2.386 1.00 0.00 O ATOM 98 CB GLU A 10 11.956 7.881 -0.604 1.00 0.00 C ATOM 99 CG GLU A 10 11.627 8.845 0.524 1.00 0.00 C ATOM 100 CD GLU A 10 10.452 9.745 0.197 1.00 0.00 C ATOM 101 OE1 GLU A 10 9.575 9.317 -0.583 1.00 0.00 O ATOM 102 OE2 GLU A 10 10.408 10.878 0.721 1.00 0.00 O ATOM 0 H GLU A 10 12.661 5.951 0.805 1.00 0.00 H new ATOM 0 HA GLU A 10 10.228 6.742 -0.019 1.00 0.00 H new ATOM 0 HB2 GLU A 10 13.023 7.659 -0.581 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.752 8.368 -1.558 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.405 8.278 1.428 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.502 9.459 0.739 1.00 0.00 H new ATOM 109 N LYS A 11 11.908 5.643 -2.654 1.00 0.00 N ATOM 110 CA LYS A 11 11.755 5.142 -4.014 1.00 0.00 C ATOM 111 C LYS A 11 10.577 4.178 -4.110 1.00 0.00 C ATOM 112 O LYS A 11 9.763 4.267 -5.029 1.00 0.00 O ATOM 113 CB LYS A 11 13.038 4.442 -4.469 1.00 0.00 C ATOM 114 CG LYS A 11 14.194 5.394 -4.721 1.00 0.00 C ATOM 115 CD LYS A 11 15.165 4.834 -5.746 1.00 0.00 C ATOM 116 CE LYS A 11 16.261 5.834 -6.081 1.00 0.00 C ATOM 117 NZ LYS A 11 17.106 6.149 -4.895 1.00 0.00 N ATOM 0 H LYS A 11 12.867 5.632 -2.307 1.00 0.00 H new ATOM 0 HA LYS A 11 11.560 5.992 -4.667 1.00 0.00 H new ATOM 0 HB2 LYS A 11 13.334 3.717 -3.711 1.00 0.00 H new ATOM 0 HB3 LYS A 11 12.833 3.883 -5.382 1.00 0.00 H new ATOM 0 HG2 LYS A 11 13.808 6.352 -5.070 1.00 0.00 H new ATOM 0 HG3 LYS A 11 14.721 5.584 -3.786 1.00 0.00 H new ATOM 0 HD2 LYS A 11 15.613 3.917 -5.362 1.00 0.00 H new ATOM 0 HD3 LYS A 11 14.624 4.568 -6.654 1.00 0.00 H new ATOM 0 HE2 LYS A 11 16.888 5.433 -6.877 1.00 0.00 H new ATOM 0 HE3 LYS A 11 15.812 6.752 -6.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 17.929 6.711 -5.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 16.548 6.692 -4.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 17.432 5.264 -4.456 1.00 0.00 H new ATOM 131 N ALA A 12 10.491 3.259 -3.154 1.00 0.00 N ATOM 132 CA ALA A 12 9.409 2.281 -3.129 1.00 0.00 C ATOM 133 C ALA A 12 8.097 2.926 -2.697 1.00 0.00 C ATOM 134 O ALA A 12 7.028 2.582 -3.204 1.00 0.00 O ATOM 135 CB ALA A 12 9.763 1.127 -2.204 1.00 0.00 C ATOM 0 H ALA A 12 11.157 3.171 -2.387 1.00 0.00 H new ATOM 0 HA ALA A 12 9.277 1.894 -4.140 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.947 0.405 -2.195 1.00 0.00 H new ATOM 0 HB2 ALA A 12 10.673 0.642 -2.559 1.00 0.00 H new ATOM 0 HB3 ALA A 12 9.924 1.506 -1.195 1.00 0.00 H new ATOM 141 N LEU A 13 8.183 3.860 -1.757 1.00 0.00 N ATOM 142 CA LEU A 13 7.001 4.553 -1.256 1.00 0.00 C ATOM 143 C LEU A 13 6.294 5.306 -2.378 1.00 0.00 C ATOM 144 O LEU A 13 5.133 5.036 -2.686 1.00 0.00 O ATOM 145 CB LEU A 13 7.390 5.525 -0.140 1.00 0.00 C ATOM 146 CG LEU A 13 6.354 6.593 0.211 1.00 0.00 C ATOM 147 CD1 LEU A 13 5.365 6.061 1.236 1.00 0.00 C ATOM 148 CD2 LEU A 13 7.039 7.850 0.729 1.00 0.00 C ATOM 0 H LEU A 13 9.059 4.155 -1.326 1.00 0.00 H new ATOM 0 HA LEU A 13 6.315 3.806 -0.857 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.606 4.947 0.759 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.315 6.025 -0.427 1.00 0.00 H new ATOM 0 HG LEU A 13 5.804 6.850 -0.694 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.635 6.835 1.473 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.851 5.191 0.828 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.899 5.775 2.142 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.287 8.600 0.974 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.615 7.609 1.622 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.706 8.243 -0.038 1.00 0.00 H new ATOM 160 N LYS A 14 7.002 6.250 -2.987 1.00 0.00 N ATOM 161 CA LYS A 14 6.445 7.041 -4.079 1.00 0.00 C ATOM 162 C LYS A 14 5.746 6.146 -5.097 1.00 0.00 C ATOM 163 O LYS A 14 4.564 6.330 -5.392 1.00 0.00 O ATOM 164 CB LYS A 14 7.548 7.848 -4.766 1.00 0.00 C ATOM 165 CG LYS A 14 7.038 8.756 -5.872 1.00 0.00 C ATOM 166 CD LYS A 14 7.949 9.956 -6.073 1.00 0.00 C ATOM 167 CE LYS A 14 7.772 10.565 -7.455 1.00 0.00 C ATOM 168 NZ LYS A 14 8.263 9.657 -8.528 1.00 0.00 N ATOM 0 H LYS A 14 7.964 6.487 -2.743 1.00 0.00 H new ATOM 0 HA LYS A 14 5.710 7.727 -3.659 1.00 0.00 H new ATOM 0 HB2 LYS A 14 8.063 8.453 -4.019 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.284 7.160 -5.182 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.966 8.193 -6.802 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.032 9.098 -5.628 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.735 10.708 -5.313 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.987 9.653 -5.938 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.718 10.787 -7.622 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.310 11.512 -7.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.477 10.212 -9.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.125 9.172 -8.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.531 8.952 -8.748 1.00 0.00 H new ATOM 182 N HIS A 15 6.482 5.176 -5.629 1.00 0.00 N ATOM 183 CA HIS A 15 5.931 4.250 -6.613 1.00 0.00 C ATOM 184 C HIS A 15 4.517 3.826 -6.229 1.00 0.00 C ATOM 185 O HIS A 15 3.649 3.673 -7.089 1.00 0.00 O ATOM 186 CB HIS A 15 6.828 3.019 -6.744 1.00 0.00 C ATOM 187 CG HIS A 15 6.414 2.091 -7.844 1.00 0.00 C ATOM 188 ND1 HIS A 15 6.839 2.232 -9.148 1.00 0.00 N ATOM 189 CD2 HIS A 15 5.608 1.003 -7.829 1.00 0.00 C ATOM 190 CE1 HIS A 15 6.313 1.272 -9.887 1.00 0.00 C ATOM 191 NE2 HIS A 15 5.562 0.512 -9.110 1.00 0.00 N ATOM 0 H HIS A 15 7.461 5.010 -5.396 1.00 0.00 H new ATOM 0 HA HIS A 15 5.888 4.763 -7.574 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.853 3.344 -6.920 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.824 2.475 -5.800 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.096 0.597 -6.969 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.470 1.132 -10.946 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.034 -0.306 -9.413 1.00 0.00 H new ATOM 200 N ILE A 16 4.293 3.638 -4.932 1.00 0.00 N ATOM 201 CA ILE A 16 2.985 3.232 -4.435 1.00 0.00 C ATOM 202 C ILE A 16 2.035 4.422 -4.352 1.00 0.00 C ATOM 203 O ILE A 16 0.989 4.444 -5.003 1.00 0.00 O ATOM 204 CB ILE A 16 3.090 2.576 -3.046 1.00 0.00 C ATOM 205 CG1 ILE A 16 3.966 1.323 -3.114 1.00 0.00 C ATOM 206 CG2 ILE A 16 1.705 2.232 -2.516 1.00 0.00 C ATOM 207 CD1 ILE A 16 4.625 0.974 -1.798 1.00 0.00 C ATOM 0 H ILE A 16 5.000 3.760 -4.208 1.00 0.00 H new ATOM 0 HA ILE A 16 2.590 2.504 -5.143 1.00 0.00 H new ATOM 0 HB ILE A 16 3.555 3.285 -2.360 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.356 0.481 -3.440 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.738 1.470 -3.870 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.796 1.769 -1.533 1.00 0.00 H new ATOM 0 HG22 ILE A 16 1.110 3.142 -2.435 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.216 1.538 -3.200 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.230 0.076 -1.921 1.00 0.00 H new ATOM 0 HD12 ILE A 16 5.262 1.799 -1.480 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.859 0.795 -1.044 1.00 0.00 H new ATOM 219 N THR A 17 2.405 5.414 -3.548 1.00 0.00 N ATOM 220 CA THR A 17 1.587 6.608 -3.380 1.00 0.00 C ATOM 221 C THR A 17 0.941 7.021 -4.697 1.00 0.00 C ATOM 222 O THR A 17 -0.193 7.500 -4.718 1.00 0.00 O ATOM 223 CB THR A 17 2.418 7.786 -2.837 1.00 0.00 C ATOM 224 OG1 THR A 17 3.500 8.076 -3.730 1.00 0.00 O ATOM 225 CG2 THR A 17 2.967 7.470 -1.454 1.00 0.00 C ATOM 0 H THR A 17 3.267 5.414 -3.003 1.00 0.00 H new ATOM 0 HA THR A 17 0.808 6.359 -2.659 1.00 0.00 H new ATOM 0 HB THR A 17 1.766 8.656 -2.762 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.618 7.330 -4.354 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.550 8.317 -1.092 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.141 7.279 -0.769 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.604 6.587 -1.508 1.00 0.00 H new ATOM 233 N GLU A 18 1.668 6.832 -5.793 1.00 0.00 N ATOM 234 CA GLU A 18 1.163 7.186 -7.114 1.00 0.00 C ATOM 235 C GLU A 18 -0.189 6.529 -7.374 1.00 0.00 C ATOM 236 O GLU A 18 -1.127 7.176 -7.838 1.00 0.00 O ATOM 237 CB GLU A 18 2.162 6.768 -8.195 1.00 0.00 C ATOM 238 CG GLU A 18 3.333 7.724 -8.345 1.00 0.00 C ATOM 239 CD GLU A 18 4.099 7.511 -9.636 1.00 0.00 C ATOM 240 OE1 GLU A 18 3.468 7.128 -10.644 1.00 0.00 O ATOM 241 OE2 GLU A 18 5.329 7.726 -9.639 1.00 0.00 O ATOM 0 H GLU A 18 2.608 6.436 -5.793 1.00 0.00 H new ATOM 0 HA GLU A 18 1.034 8.268 -7.147 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.543 5.774 -7.961 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.641 6.693 -9.149 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.966 8.750 -8.310 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.010 7.598 -7.500 1.00 0.00 H new ATOM 248 N MET A 19 -0.281 5.238 -7.072 1.00 0.00 N ATOM 249 CA MET A 19 -1.518 4.492 -7.272 1.00 0.00 C ATOM 250 C MET A 19 -2.673 5.144 -6.519 1.00 0.00 C ATOM 251 O MET A 19 -3.837 4.968 -6.876 1.00 0.00 O ATOM 252 CB MET A 19 -1.346 3.044 -6.810 1.00 0.00 C ATOM 253 CG MET A 19 -0.797 2.123 -7.888 1.00 0.00 C ATOM 254 SD MET A 19 -0.833 0.387 -7.404 1.00 0.00 S ATOM 255 CE MET A 19 0.779 -0.155 -7.966 1.00 0.00 C ATOM 0 H MET A 19 0.486 4.687 -6.688 1.00 0.00 H new ATOM 0 HA MET A 19 -1.750 4.501 -8.337 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.677 3.023 -5.950 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.310 2.662 -6.473 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.377 2.253 -8.802 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.229 2.411 -8.118 1.00 0.00 H new ATOM 0 HE1 MET A 19 0.907 -1.213 -7.737 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.859 -0.004 -9.043 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.553 0.422 -7.461 1.00 0.00 H new ATOM 265 N GLY A 20 -2.343 5.899 -5.475 1.00 0.00 N ATOM 266 CA GLY A 20 -3.365 6.565 -4.689 1.00 0.00 C ATOM 267 C GLY A 20 -3.416 6.062 -3.260 1.00 0.00 C ATOM 268 O GLY A 20 -4.453 5.585 -2.799 1.00 0.00 O ATOM 0 H GLY A 20 -1.387 6.061 -5.160 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.175 7.638 -4.687 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.337 6.414 -5.159 1.00 0.00 H new ATOM 272 N PHE A 21 -2.294 6.168 -2.556 1.00 0.00 N ATOM 273 CA PHE A 21 -2.214 5.717 -1.172 1.00 0.00 C ATOM 274 C PHE A 21 -1.671 6.823 -0.271 1.00 0.00 C ATOM 275 O PHE A 21 -0.755 7.553 -0.649 1.00 0.00 O ATOM 276 CB PHE A 21 -1.325 4.476 -1.067 1.00 0.00 C ATOM 277 CG PHE A 21 -2.026 3.203 -1.448 1.00 0.00 C ATOM 278 CD1 PHE A 21 -2.919 2.601 -0.576 1.00 0.00 C ATOM 279 CD2 PHE A 21 -1.792 2.609 -2.678 1.00 0.00 C ATOM 280 CE1 PHE A 21 -3.566 1.430 -0.924 1.00 0.00 C ATOM 281 CE2 PHE A 21 -2.436 1.439 -3.031 1.00 0.00 C ATOM 282 CZ PHE A 21 -3.323 0.847 -2.153 1.00 0.00 C ATOM 0 H PHE A 21 -1.427 6.563 -2.922 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.221 5.463 -0.840 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.454 4.608 -1.708 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.958 4.387 -0.045 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.112 3.052 0.386 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.098 3.066 -3.368 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.261 0.971 -0.236 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.246 0.987 -3.993 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.825 -0.069 -2.426 1.00 0.00 H new ATOM 292 N SER A 22 -2.243 6.939 0.923 1.00 0.00 N ATOM 293 CA SER A 22 -1.821 7.958 1.877 1.00 0.00 C ATOM 294 C SER A 22 -0.359 7.762 2.270 1.00 0.00 C ATOM 295 O SER A 22 0.059 6.658 2.620 1.00 0.00 O ATOM 296 CB SER A 22 -2.705 7.916 3.125 1.00 0.00 C ATOM 297 OG SER A 22 -2.777 9.190 3.742 1.00 0.00 O ATOM 0 H SER A 22 -3.000 6.340 1.253 1.00 0.00 H new ATOM 0 HA SER A 22 -1.924 8.932 1.399 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.707 7.583 2.854 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.307 7.188 3.832 1.00 0.00 H new ATOM 0 HG SER A 22 -3.349 9.137 4.536 1.00 0.00 H new ATOM 303 N LYS A 23 0.413 8.841 2.208 1.00 0.00 N ATOM 304 CA LYS A 23 1.828 8.791 2.557 1.00 0.00 C ATOM 305 C LYS A 23 2.039 8.030 3.862 1.00 0.00 C ATOM 306 O LYS A 23 3.025 7.310 4.017 1.00 0.00 O ATOM 307 CB LYS A 23 2.393 10.208 2.683 1.00 0.00 C ATOM 308 CG LYS A 23 3.899 10.280 2.502 1.00 0.00 C ATOM 309 CD LYS A 23 4.289 10.201 1.035 1.00 0.00 C ATOM 310 CE LYS A 23 4.128 11.546 0.343 1.00 0.00 C ATOM 311 NZ LYS A 23 5.333 12.404 0.513 1.00 0.00 N ATOM 0 H LYS A 23 0.083 9.762 1.919 1.00 0.00 H new ATOM 0 HA LYS A 23 2.356 8.266 1.761 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.915 10.848 1.941 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.134 10.608 3.663 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.274 11.210 2.929 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.372 9.464 3.049 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.323 9.868 0.950 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.672 9.456 0.533 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.941 11.388 -0.719 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.256 12.060 0.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.184 13.312 0.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.497 12.576 1.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.161 11.925 0.105 1.00 0.00 H new ATOM 325 N GLU A 24 1.107 8.194 4.796 1.00 0.00 N ATOM 326 CA GLU A 24 1.193 7.521 6.086 1.00 0.00 C ATOM 327 C GLU A 24 0.898 6.030 5.944 1.00 0.00 C ATOM 328 O GLU A 24 1.571 5.193 6.544 1.00 0.00 O ATOM 329 CB GLU A 24 0.218 8.152 7.082 1.00 0.00 C ATOM 330 CG GLU A 24 0.086 7.376 8.381 1.00 0.00 C ATOM 331 CD GLU A 24 1.133 7.770 9.405 1.00 0.00 C ATOM 332 OE1 GLU A 24 1.064 8.907 9.917 1.00 0.00 O ATOM 333 OE2 GLU A 24 2.021 6.941 9.694 1.00 0.00 O ATOM 0 H GLU A 24 0.285 8.787 4.683 1.00 0.00 H new ATOM 0 HA GLU A 24 2.210 7.638 6.460 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.548 9.166 7.307 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -0.764 8.232 6.615 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.907 7.542 8.800 1.00 0.00 H new ATOM 0 HG3 GLU A 24 0.170 6.309 8.173 1.00 0.00 H new ATOM 340 N ALA A 25 -0.114 5.708 5.145 1.00 0.00 N ATOM 341 CA ALA A 25 -0.498 4.320 4.921 1.00 0.00 C ATOM 342 C ALA A 25 0.628 3.539 4.252 1.00 0.00 C ATOM 343 O ALA A 25 0.999 2.456 4.704 1.00 0.00 O ATOM 344 CB ALA A 25 -1.763 4.251 4.079 1.00 0.00 C ATOM 0 H ALA A 25 -0.682 6.389 4.642 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.695 3.863 5.891 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.038 3.208 3.920 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.573 4.765 4.597 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.586 4.730 3.116 1.00 0.00 H new ATOM 350 N SER A 26 1.168 4.096 3.173 1.00 0.00 N ATOM 351 CA SER A 26 2.249 3.449 2.439 1.00 0.00 C ATOM 352 C SER A 26 3.540 3.458 3.252 1.00 0.00 C ATOM 353 O SER A 26 4.154 2.415 3.473 1.00 0.00 O ATOM 354 CB SER A 26 2.474 4.151 1.097 1.00 0.00 C ATOM 355 OG SER A 26 1.283 4.178 0.330 1.00 0.00 O ATOM 0 H SER A 26 0.875 4.994 2.788 1.00 0.00 H new ATOM 0 HA SER A 26 1.962 2.413 2.257 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.822 5.169 1.270 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.257 3.636 0.540 1.00 0.00 H new ATOM 0 HG SER A 26 1.452 4.633 -0.521 1.00 0.00 H new ATOM 361 N ARG A 27 3.944 4.644 3.696 1.00 0.00 N ATOM 362 CA ARG A 27 5.162 4.790 4.484 1.00 0.00 C ATOM 363 C ARG A 27 5.188 3.789 5.635 1.00 0.00 C ATOM 364 O ARG A 27 6.058 2.921 5.696 1.00 0.00 O ATOM 365 CB ARG A 27 5.273 6.215 5.031 1.00 0.00 C ATOM 366 CG ARG A 27 6.498 6.439 5.902 1.00 0.00 C ATOM 367 CD ARG A 27 6.469 7.809 6.562 1.00 0.00 C ATOM 368 NE ARG A 27 6.708 8.883 5.602 1.00 0.00 N ATOM 369 CZ ARG A 27 6.408 10.156 5.835 1.00 0.00 C ATOM 370 NH1 ARG A 27 5.861 10.512 6.989 1.00 0.00 N ATOM 371 NH2 ARG A 27 6.655 11.077 4.912 1.00 0.00 N ATOM 0 H ARG A 27 3.446 5.517 3.523 1.00 0.00 H new ATOM 0 HA ARG A 27 6.013 4.591 3.832 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.299 6.915 4.196 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.379 6.443 5.611 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.547 5.666 6.668 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.399 6.345 5.296 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.502 7.960 7.042 1.00 0.00 H new ATOM 0 HD3 ARG A 27 7.224 7.849 7.347 1.00 0.00 H new ATOM 0 HE ARG A 27 7.128 8.643 4.704 1.00 0.00 H new ATOM 0 HH11 ARG A 27 5.669 9.808 7.701 1.00 0.00 H new ATOM 0 HH12 ARG A 27 5.632 11.490 7.165 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.076 10.808 4.023 1.00 0.00 H new ATOM 0 HH22 ARG A 27 6.424 12.054 5.092 1.00 0.00 H new ATOM 385 N GLN A 28 4.228 3.917 6.546 1.00 0.00 N ATOM 386 CA GLN A 28 4.142 3.024 7.695 1.00 0.00 C ATOM 387 C GLN A 28 4.201 1.564 7.256 1.00 0.00 C ATOM 388 O GLN A 28 4.936 0.762 7.831 1.00 0.00 O ATOM 389 CB GLN A 28 2.851 3.283 8.474 1.00 0.00 C ATOM 390 CG GLN A 28 2.831 2.637 9.850 1.00 0.00 C ATOM 391 CD GLN A 28 3.507 3.490 10.905 1.00 0.00 C ATOM 392 OE1 GLN A 28 3.125 4.638 11.130 1.00 0.00 O ATOM 393 NE2 GLN A 28 4.518 2.931 11.560 1.00 0.00 N ATOM 0 H GLN A 28 3.500 4.630 6.510 1.00 0.00 H new ATOM 0 HA GLN A 28 4.995 3.224 8.343 1.00 0.00 H new ATOM 0 HB2 GLN A 28 2.713 4.359 8.585 1.00 0.00 H new ATOM 0 HB3 GLN A 28 2.006 2.911 7.895 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.798 2.452 10.145 1.00 0.00 H new ATOM 0 HG3 GLN A 28 3.327 1.668 9.799 1.00 0.00 H new ATOM 0 HE21 GLN A 28 4.802 1.976 11.341 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.011 3.457 12.282 1.00 0.00 H new ATOM 402 N ALA A 29 3.420 1.227 6.235 1.00 0.00 N ATOM 403 CA ALA A 29 3.384 -0.135 5.718 1.00 0.00 C ATOM 404 C ALA A 29 4.790 -0.649 5.427 1.00 0.00 C ATOM 405 O ALA A 29 5.281 -1.559 6.097 1.00 0.00 O ATOM 406 CB ALA A 29 2.526 -0.202 4.464 1.00 0.00 C ATOM 0 H ALA A 29 2.804 1.879 5.750 1.00 0.00 H new ATOM 0 HA ALA A 29 2.942 -0.775 6.482 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.509 -1.225 4.089 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.510 0.115 4.701 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.943 0.456 3.702 1.00 0.00 H new ATOM 412 N LEU A 30 5.434 -0.062 4.424 1.00 0.00 N ATOM 413 CA LEU A 30 6.784 -0.461 4.044 1.00 0.00 C ATOM 414 C LEU A 30 7.649 -0.701 5.277 1.00 0.00 C ATOM 415 O LEU A 30 8.293 -1.742 5.402 1.00 0.00 O ATOM 416 CB LEU A 30 7.424 0.611 3.160 1.00 0.00 C ATOM 417 CG LEU A 30 6.958 0.647 1.704 1.00 0.00 C ATOM 418 CD1 LEU A 30 7.050 2.059 1.148 1.00 0.00 C ATOM 419 CD2 LEU A 30 7.778 -0.316 0.858 1.00 0.00 C ATOM 0 H LEU A 30 5.043 0.692 3.859 1.00 0.00 H new ATOM 0 HA LEU A 30 6.716 -1.393 3.483 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.229 1.586 3.607 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.504 0.465 3.171 1.00 0.00 H new ATOM 0 HG LEU A 30 5.915 0.333 1.669 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.714 2.064 0.111 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.419 2.724 1.737 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.083 2.403 1.197 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.433 -0.277 -0.175 1.00 0.00 H new ATOM 0 HD22 LEU A 30 8.830 -0.032 0.900 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.660 -1.329 1.242 1.00 0.00 H new ATOM 431 N MET A 31 7.656 0.268 6.187 1.00 0.00 N ATOM 432 CA MET A 31 8.439 0.159 7.413 1.00 0.00 C ATOM 433 C MET A 31 8.129 -1.144 8.142 1.00 0.00 C ATOM 434 O MET A 31 9.013 -1.756 8.741 1.00 0.00 O ATOM 435 CB MET A 31 8.156 1.350 8.330 1.00 0.00 C ATOM 436 CG MET A 31 8.394 2.698 7.668 1.00 0.00 C ATOM 437 SD MET A 31 7.574 4.051 8.533 1.00 0.00 S ATOM 438 CE MET A 31 8.654 4.253 9.947 1.00 0.00 C ATOM 0 H MET A 31 7.129 1.137 6.099 1.00 0.00 H new ATOM 0 HA MET A 31 9.495 0.160 7.142 1.00 0.00 H new ATOM 0 HB2 MET A 31 7.121 1.299 8.669 1.00 0.00 H new ATOM 0 HB3 MET A 31 8.786 1.273 9.216 1.00 0.00 H new ATOM 0 HG2 MET A 31 9.465 2.894 7.627 1.00 0.00 H new ATOM 0 HG3 MET A 31 8.037 2.661 6.639 1.00 0.00 H new ATOM 0 HE1 MET A 31 8.278 5.057 10.580 1.00 0.00 H new ATOM 0 HE2 MET A 31 8.683 3.325 10.518 1.00 0.00 H new ATOM 0 HE3 MET A 31 9.659 4.500 9.605 1.00 0.00 H new ATOM 448 N ASP A 32 6.869 -1.563 8.087 1.00 0.00 N ATOM 449 CA ASP A 32 6.443 -2.794 8.742 1.00 0.00 C ATOM 450 C ASP A 32 6.633 -3.994 7.819 1.00 0.00 C ATOM 451 O ASP A 32 6.635 -5.140 8.267 1.00 0.00 O ATOM 452 CB ASP A 32 4.979 -2.690 9.169 1.00 0.00 C ATOM 453 CG ASP A 32 4.675 -3.516 10.403 1.00 0.00 C ATOM 454 OD1 ASP A 32 5.139 -4.673 10.472 1.00 0.00 O ATOM 455 OD2 ASP A 32 3.974 -3.005 11.301 1.00 0.00 O ATOM 0 H ASP A 32 6.125 -1.068 7.595 1.00 0.00 H new ATOM 0 HA ASP A 32 7.062 -2.938 9.628 1.00 0.00 H new ATOM 0 HB2 ASP A 32 4.734 -1.646 9.365 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.340 -3.019 8.349 1.00 0.00 H new ATOM 460 N ASN A 33 6.790 -3.722 6.527 1.00 0.00 N ATOM 461 CA ASN A 33 6.978 -4.779 5.541 1.00 0.00 C ATOM 462 C ASN A 33 8.425 -4.823 5.059 1.00 0.00 C ATOM 463 O ASN A 33 8.699 -5.185 3.916 1.00 0.00 O ATOM 464 CB ASN A 33 6.039 -4.568 4.351 1.00 0.00 C ATOM 465 CG ASN A 33 4.580 -4.728 4.731 1.00 0.00 C ATOM 466 OD1 ASN A 33 3.869 -5.565 4.173 1.00 0.00 O ATOM 467 ND2 ASN A 33 4.125 -3.923 5.685 1.00 0.00 N ATOM 0 H ASN A 33 6.791 -2.779 6.139 1.00 0.00 H new ATOM 0 HA ASN A 33 6.743 -5.731 6.017 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.197 -3.571 3.939 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.287 -5.281 3.565 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.151 -3.984 5.982 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.750 -3.244 6.120 1.00 0.00 H new ATOM 474 N GLY A 34 9.348 -4.450 5.941 1.00 0.00 N ATOM 475 CA GLY A 34 10.756 -4.455 5.588 1.00 0.00 C ATOM 476 C GLY A 34 11.023 -3.765 4.265 1.00 0.00 C ATOM 477 O GLY A 34 11.696 -4.317 3.395 1.00 0.00 O ATOM 0 H GLY A 34 9.146 -4.145 6.893 1.00 0.00 H new ATOM 0 HA2 GLY A 34 11.327 -3.960 6.374 1.00 0.00 H new ATOM 0 HA3 GLY A 34 11.111 -5.484 5.536 1.00 0.00 H new ATOM 481 N ASN A 35 10.494 -2.556 4.111 1.00 0.00 N ATOM 482 CA ASN A 35 10.678 -1.791 2.883 1.00 0.00 C ATOM 483 C ASN A 35 10.358 -2.643 1.659 1.00 0.00 C ATOM 484 O ASN A 35 11.093 -2.630 0.672 1.00 0.00 O ATOM 485 CB ASN A 35 12.112 -1.267 2.794 1.00 0.00 C ATOM 486 CG ASN A 35 12.569 -0.609 4.082 1.00 0.00 C ATOM 487 OD1 ASN A 35 12.572 -1.233 5.143 1.00 0.00 O ATOM 488 ND2 ASN A 35 12.957 0.658 3.993 1.00 0.00 N ATOM 0 H ASN A 35 9.934 -2.085 4.821 1.00 0.00 H new ATOM 0 HA ASN A 35 9.991 -0.945 2.904 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.783 -2.092 2.553 1.00 0.00 H new ATOM 0 HB3 ASN A 35 12.183 -0.549 1.977 1.00 0.00 H new ATOM 0 HD21 ASN A 35 13.274 1.154 4.826 1.00 0.00 H new ATOM 0 HD22 ASN A 35 12.938 1.135 3.092 1.00 0.00 H new ATOM 495 N ASN A 36 9.257 -3.384 1.731 1.00 0.00 N ATOM 496 CA ASN A 36 8.840 -4.242 0.628 1.00 0.00 C ATOM 497 C ASN A 36 7.930 -3.487 -0.336 1.00 0.00 C ATOM 498 O ASN A 36 6.763 -3.233 -0.036 1.00 0.00 O ATOM 499 CB ASN A 36 8.118 -5.480 1.164 1.00 0.00 C ATOM 500 CG ASN A 36 9.079 -6.528 1.690 1.00 0.00 C ATOM 501 OD1 ASN A 36 10.258 -6.250 1.910 1.00 0.00 O ATOM 502 ND2 ASN A 36 8.579 -7.741 1.895 1.00 0.00 N ATOM 0 H ASN A 36 8.638 -3.408 2.541 1.00 0.00 H new ATOM 0 HA ASN A 36 9.733 -4.555 0.086 1.00 0.00 H new ATOM 0 HB2 ASN A 36 7.437 -5.183 1.961 1.00 0.00 H new ATOM 0 HB3 ASN A 36 7.510 -5.914 0.371 1.00 0.00 H new ATOM 0 HD21 ASN A 36 9.178 -8.487 2.249 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.595 -7.927 1.699 1.00 0.00 H new ATOM 509 N LEU A 37 8.472 -3.130 -1.495 1.00 0.00 N ATOM 510 CA LEU A 37 7.710 -2.404 -2.505 1.00 0.00 C ATOM 511 C LEU A 37 6.380 -3.095 -2.785 1.00 0.00 C ATOM 512 O LEU A 37 5.324 -2.464 -2.757 1.00 0.00 O ATOM 513 CB LEU A 37 8.519 -2.288 -3.798 1.00 0.00 C ATOM 514 CG LEU A 37 7.777 -1.715 -5.006 1.00 0.00 C ATOM 515 CD1 LEU A 37 7.404 -0.261 -4.762 1.00 0.00 C ATOM 516 CD2 LEU A 37 8.623 -1.847 -6.264 1.00 0.00 C ATOM 0 H LEU A 37 9.436 -3.331 -1.759 1.00 0.00 H new ATOM 0 HA LEU A 37 7.506 -1.405 -2.121 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.391 -1.663 -3.603 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.889 -3.279 -4.061 1.00 0.00 H new ATOM 0 HG LEU A 37 6.859 -2.285 -5.149 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.877 0.130 -5.632 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.759 -0.193 -3.886 1.00 0.00 H new ATOM 0 HD13 LEU A 37 8.309 0.323 -4.593 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.079 -1.434 -7.113 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.558 -1.302 -6.133 1.00 0.00 H new ATOM 0 HD23 LEU A 37 8.839 -2.899 -6.448 1.00 0.00 H new ATOM 528 N GLU A 38 6.439 -4.396 -3.052 1.00 0.00 N ATOM 529 CA GLU A 38 5.238 -5.173 -3.335 1.00 0.00 C ATOM 530 C GLU A 38 4.408 -5.371 -2.070 1.00 0.00 C ATOM 531 O GLU A 38 3.308 -4.834 -1.946 1.00 0.00 O ATOM 532 CB GLU A 38 5.611 -6.532 -3.931 1.00 0.00 C ATOM 533 CG GLU A 38 5.715 -6.523 -5.447 1.00 0.00 C ATOM 534 CD GLU A 38 6.712 -7.539 -5.969 1.00 0.00 C ATOM 535 OE1 GLU A 38 7.874 -7.520 -5.513 1.00 0.00 O ATOM 536 OE2 GLU A 38 6.329 -8.354 -6.835 1.00 0.00 O ATOM 0 H GLU A 38 7.305 -4.934 -3.078 1.00 0.00 H new ATOM 0 HA GLU A 38 4.640 -4.619 -4.059 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.564 -6.854 -3.512 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.865 -7.268 -3.631 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.734 -6.728 -5.876 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.007 -5.528 -5.782 1.00 0.00 H new ATOM 543 N ALA A 39 4.943 -6.148 -1.133 1.00 0.00 N ATOM 544 CA ALA A 39 4.254 -6.417 0.122 1.00 0.00 C ATOM 545 C ALA A 39 3.495 -5.186 0.607 1.00 0.00 C ATOM 546 O ALA A 39 2.343 -5.281 1.029 1.00 0.00 O ATOM 547 CB ALA A 39 5.245 -6.878 1.181 1.00 0.00 C ATOM 0 H ALA A 39 5.852 -6.602 -1.220 1.00 0.00 H new ATOM 0 HA ALA A 39 3.530 -7.213 -0.054 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.716 -7.075 2.113 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.739 -7.789 0.845 1.00 0.00 H new ATOM 0 HB3 ALA A 39 5.991 -6.100 1.345 1.00 0.00 H new ATOM 553 N ALA A 40 4.149 -4.030 0.544 1.00 0.00 N ATOM 554 CA ALA A 40 3.536 -2.780 0.975 1.00 0.00 C ATOM 555 C ALA A 40 2.072 -2.713 0.552 1.00 0.00 C ATOM 556 O ALA A 40 1.171 -2.736 1.391 1.00 0.00 O ATOM 557 CB ALA A 40 4.305 -1.594 0.413 1.00 0.00 C ATOM 0 H ALA A 40 5.104 -3.934 0.198 1.00 0.00 H new ATOM 0 HA ALA A 40 3.575 -2.741 2.064 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.836 -0.667 0.743 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.335 -1.626 0.769 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.296 -1.638 -0.676 1.00 0.00 H new ATOM 563 N LEU A 41 1.842 -2.629 -0.754 1.00 0.00 N ATOM 564 CA LEU A 41 0.487 -2.558 -1.289 1.00 0.00 C ATOM 565 C LEU A 41 -0.397 -3.642 -0.681 1.00 0.00 C ATOM 566 O LEU A 41 -1.429 -3.350 -0.080 1.00 0.00 O ATOM 567 CB LEU A 41 0.511 -2.698 -2.812 1.00 0.00 C ATOM 568 CG LEU A 41 0.907 -1.446 -3.595 1.00 0.00 C ATOM 569 CD1 LEU A 41 1.579 -1.826 -4.906 1.00 0.00 C ATOM 570 CD2 LEU A 41 -0.310 -0.570 -3.853 1.00 0.00 C ATOM 0 H LEU A 41 2.576 -2.608 -1.462 1.00 0.00 H new ATOM 0 HA LEU A 41 0.070 -1.586 -1.026 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.203 -3.499 -3.072 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.479 -3.012 -3.144 1.00 0.00 H new ATOM 0 HG LEU A 41 1.619 -0.878 -2.996 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.854 -0.922 -5.449 1.00 0.00 H new ATOM 0 HD12 LEU A 41 2.475 -2.412 -4.699 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.891 -2.417 -5.510 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.009 0.316 -4.411 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.046 -1.130 -4.431 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -0.749 -0.268 -2.902 1.00 0.00 H new ATOM 582 N ASN A 42 0.018 -4.895 -0.840 1.00 0.00 N ATOM 583 CA ASN A 42 -0.735 -6.023 -0.305 1.00 0.00 C ATOM 584 C ASN A 42 -1.404 -5.654 1.015 1.00 0.00 C ATOM 585 O ASN A 42 -2.622 -5.756 1.156 1.00 0.00 O ATOM 586 CB ASN A 42 0.186 -7.228 -0.104 1.00 0.00 C ATOM 587 CG ASN A 42 0.927 -7.608 -1.372 1.00 0.00 C ATOM 588 OD1 ASN A 42 0.536 -8.539 -2.077 1.00 0.00 O ATOM 589 ND2 ASN A 42 2.003 -6.888 -1.667 1.00 0.00 N ATOM 0 H ASN A 42 0.871 -5.154 -1.335 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.511 -6.283 -1.024 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.907 -7.003 0.682 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.403 -8.079 0.238 1.00 0.00 H new ATOM 0 HD21 ASN A 42 2.542 -7.098 -2.507 1.00 0.00 H new ATOM 0 HD22 ASN A 42 2.290 -6.125 -1.054 1.00 0.00 H new ATOM 596 N VAL A 43 -0.598 -5.224 1.981 1.00 0.00 N ATOM 597 CA VAL A 43 -1.111 -4.837 3.289 1.00 0.00 C ATOM 598 C VAL A 43 -2.160 -3.738 3.166 1.00 0.00 C ATOM 599 O VAL A 43 -3.171 -3.747 3.868 1.00 0.00 O ATOM 600 CB VAL A 43 0.021 -4.350 4.215 1.00 0.00 C ATOM 601 CG1 VAL A 43 -0.548 -3.835 5.528 1.00 0.00 C ATOM 602 CG2 VAL A 43 1.025 -5.466 4.460 1.00 0.00 C ATOM 0 H VAL A 43 0.413 -5.135 1.882 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.569 -5.725 3.724 1.00 0.00 H new ATOM 0 HB VAL A 43 0.540 -3.527 3.724 1.00 0.00 H new ATOM 0 HG11 VAL A 43 0.266 -3.496 6.169 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -1.225 -3.004 5.330 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.093 -4.636 6.027 1.00 0.00 H new ATOM 0 HG21 VAL A 43 1.817 -5.105 5.116 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.522 -6.311 4.930 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.456 -5.783 3.510 1.00 0.00 H new ATOM 612 N LEU A 44 -1.912 -2.790 2.268 1.00 0.00 N ATOM 613 CA LEU A 44 -2.836 -1.682 2.050 1.00 0.00 C ATOM 614 C LEU A 44 -4.096 -2.156 1.332 1.00 0.00 C ATOM 615 O LEU A 44 -5.155 -1.538 1.441 1.00 0.00 O ATOM 616 CB LEU A 44 -2.157 -0.578 1.238 1.00 0.00 C ATOM 617 CG LEU A 44 -0.933 0.073 1.883 1.00 0.00 C ATOM 618 CD1 LEU A 44 0.008 0.612 0.817 1.00 0.00 C ATOM 619 CD2 LEU A 44 -1.358 1.183 2.833 1.00 0.00 C ATOM 0 H LEU A 44 -1.079 -2.767 1.679 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.123 -1.284 3.023 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.858 -0.994 0.276 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.892 0.200 1.034 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.402 -0.686 2.458 1.00 0.00 H new ATOM 0 HD11 LEU A 44 0.873 1.072 1.294 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.339 -0.206 0.176 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.513 1.357 0.215 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -0.474 1.635 3.283 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.913 1.942 2.281 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.992 0.768 3.617 1.00 0.00 H new ATOM 631 N LEU A 45 -3.974 -3.258 0.600 1.00 0.00 N ATOM 632 CA LEU A 45 -5.103 -3.817 -0.135 1.00 0.00 C ATOM 633 C LEU A 45 -5.926 -4.743 0.754 1.00 0.00 C ATOM 634 O LEU A 45 -7.066 -4.434 1.105 1.00 0.00 O ATOM 635 CB LEU A 45 -4.609 -4.580 -1.365 1.00 0.00 C ATOM 636 CG LEU A 45 -3.688 -3.806 -2.310 1.00 0.00 C ATOM 637 CD1 LEU A 45 -2.966 -4.758 -3.251 1.00 0.00 C ATOM 638 CD2 LEU A 45 -4.480 -2.772 -3.098 1.00 0.00 C ATOM 0 H LEU A 45 -3.105 -3.782 0.500 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.739 -2.992 -0.457 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.082 -5.472 -1.027 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.477 -4.917 -1.931 1.00 0.00 H new ATOM 0 HG LEU A 45 -2.941 -3.284 -1.712 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.316 -4.189 -3.916 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.367 -5.459 -2.670 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.697 -5.309 -3.843 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.809 -2.231 -3.765 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.249 -3.273 -3.685 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.950 -2.071 -2.408 1.00 0.00 H new ATOM 650 N THR A 46 -5.342 -5.880 1.118 1.00 0.00 N ATOM 651 CA THR A 46 -6.020 -6.851 1.967 1.00 0.00 C ATOM 652 C THR A 46 -6.878 -6.157 3.019 1.00 0.00 C ATOM 653 O THR A 46 -7.957 -6.635 3.368 1.00 0.00 O ATOM 654 CB THR A 46 -5.015 -7.781 2.673 1.00 0.00 C ATOM 655 OG1 THR A 46 -5.711 -8.715 3.504 1.00 0.00 O ATOM 656 CG2 THR A 46 -4.034 -6.978 3.514 1.00 0.00 C ATOM 0 H THR A 46 -4.400 -6.151 0.838 1.00 0.00 H new ATOM 0 HA THR A 46 -6.659 -7.447 1.316 1.00 0.00 H new ATOM 0 HB THR A 46 -4.456 -8.322 1.909 1.00 0.00 H new ATOM 0 HG1 THR A 46 -5.065 -9.303 3.948 1.00 0.00 H new ATOM 0 HG21 THR A 46 -3.334 -7.656 4.003 1.00 0.00 H new ATOM 0 HG22 THR A 46 -3.484 -6.289 2.873 1.00 0.00 H new ATOM 0 HG23 THR A 46 -4.580 -6.413 4.270 1.00 0.00 H new