USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 311 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 3 SER OG : rot 180:sc= -0.21 USER MOD Single : A 13 HIS : no HE2:sc= -2.07 K(o=-2.1,f=-3.5!) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 65:sc= 1.14 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= -0.619 K(o=-0.62,f=-1.7!) USER MOD Single : A 40 LYS NZ :NH3+ 149:sc= -0.195 (180deg=-1.12) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 2 14.873 9.800 -2.797 1.00 0.00 N ATOM 2 CA LEU A 2 14.792 9.194 -4.157 1.00 0.00 C ATOM 3 C LEU A 2 13.341 8.778 -4.431 1.00 0.00 C ATOM 4 O LEU A 2 12.857 8.876 -5.541 1.00 0.00 O ATOM 5 CB LEU A 2 15.715 7.958 -4.223 1.00 0.00 C ATOM 6 CG LEU A 2 17.182 8.385 -4.403 1.00 0.00 C ATOM 7 CD1 LEU A 2 17.601 9.356 -3.288 1.00 0.00 C ATOM 8 CD2 LEU A 2 18.070 7.135 -4.363 1.00 0.00 C ATOM 0 HA LEU A 2 15.111 9.917 -4.908 1.00 0.00 H new ATOM 0 HB2 LEU A 2 15.611 7.371 -3.310 1.00 0.00 H new ATOM 0 HB3 LEU A 2 15.413 7.316 -5.051 1.00 0.00 H new ATOM 0 HG LEU A 2 17.294 8.893 -5.361 1.00 0.00 H new ATOM 0 HD11 LEU A 2 18.641 9.647 -3.431 1.00 0.00 H new ATOM 0 HD12 LEU A 2 16.968 10.243 -3.321 1.00 0.00 H new ATOM 0 HD13 LEU A 2 17.491 8.867 -2.320 1.00 0.00 H new ATOM 0 HD21 LEU A 2 19.113 7.425 -4.490 1.00 0.00 H new ATOM 0 HD22 LEU A 2 17.947 6.632 -3.404 1.00 0.00 H new ATOM 0 HD23 LEU A 2 17.782 6.458 -5.167 1.00 0.00 H new ATOM 20 N SER A 3 12.647 8.314 -3.428 1.00 0.00 N ATOM 21 CA SER A 3 11.230 7.891 -3.633 1.00 0.00 C ATOM 22 C SER A 3 10.619 7.542 -2.257 1.00 0.00 C ATOM 23 O SER A 3 11.354 7.338 -1.312 1.00 0.00 O ATOM 24 CB SER A 3 11.199 6.658 -4.576 1.00 0.00 C ATOM 25 OG SER A 3 10.485 5.586 -3.965 1.00 0.00 O ATOM 0 H SER A 3 12.998 8.209 -2.476 1.00 0.00 H new ATOM 0 HA SER A 3 10.649 8.692 -4.090 1.00 0.00 H new ATOM 0 HB2 SER A 3 10.727 6.926 -5.521 1.00 0.00 H new ATOM 0 HB3 SER A 3 12.216 6.342 -4.806 1.00 0.00 H new ATOM 0 HG SER A 3 10.471 4.815 -4.570 1.00 0.00 H new ATOM 31 N PRO A 4 9.298 7.476 -2.165 1.00 0.00 N ATOM 32 CA PRO A 4 8.646 7.142 -0.881 1.00 0.00 C ATOM 33 C PRO A 4 9.169 5.783 -0.377 1.00 0.00 C ATOM 34 O PRO A 4 9.832 5.058 -1.093 1.00 0.00 O ATOM 35 CB PRO A 4 7.124 7.110 -1.196 1.00 0.00 C ATOM 36 CG PRO A 4 6.961 7.363 -2.731 1.00 0.00 C ATOM 37 CD PRO A 4 8.363 7.719 -3.292 1.00 0.00 C ATOM 0 HA PRO A 4 8.857 7.861 -0.090 1.00 0.00 H new ATOM 0 HB2 PRO A 4 6.694 6.148 -0.917 1.00 0.00 H new ATOM 0 HB3 PRO A 4 6.597 7.873 -0.623 1.00 0.00 H new ATOM 0 HG2 PRO A 4 6.563 6.477 -3.226 1.00 0.00 H new ATOM 0 HG3 PRO A 4 6.257 8.174 -2.914 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.613 7.099 -4.153 1.00 0.00 H new ATOM 0 HD3 PRO A 4 8.404 8.757 -3.623 1.00 0.00 H new ATOM 45 N ALA A 5 8.895 5.451 0.861 1.00 0.00 N ATOM 46 CA ALA A 5 9.392 4.156 1.434 1.00 0.00 C ATOM 47 C ALA A 5 8.413 3.005 1.155 1.00 0.00 C ATOM 48 O ALA A 5 8.770 1.850 1.281 1.00 0.00 O ATOM 49 CB ALA A 5 9.548 4.315 2.948 1.00 0.00 C ATOM 0 H ALA A 5 8.346 6.022 1.504 1.00 0.00 H new ATOM 0 HA ALA A 5 10.346 3.916 0.965 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.909 3.380 3.377 1.00 0.00 H new ATOM 0 HB2 ALA A 5 10.263 5.111 3.159 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.584 4.568 3.389 1.00 0.00 H new ATOM 55 N ILE A 6 7.185 3.289 0.794 1.00 0.00 N ATOM 56 CA ILE A 6 6.217 2.177 0.533 1.00 0.00 C ATOM 57 C ILE A 6 6.622 1.442 -0.744 1.00 0.00 C ATOM 58 O ILE A 6 6.462 0.243 -0.856 1.00 0.00 O ATOM 59 CB ILE A 6 4.782 2.734 0.414 1.00 0.00 C ATOM 60 CG1 ILE A 6 3.774 1.574 0.489 1.00 0.00 C ATOM 61 CG2 ILE A 6 4.597 3.493 -0.913 1.00 0.00 C ATOM 62 CD1 ILE A 6 2.344 2.121 0.412 1.00 0.00 C ATOM 0 H ILE A 6 6.814 4.231 0.670 1.00 0.00 H new ATOM 0 HA ILE A 6 6.237 1.475 1.366 1.00 0.00 H new ATOM 0 HB ILE A 6 4.610 3.429 1.236 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.950 0.874 -0.328 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.912 1.020 1.418 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.578 3.876 -0.974 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.301 4.324 -0.958 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.781 2.817 -1.748 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.635 1.295 0.466 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.170 2.803 1.244 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.209 2.655 -0.529 1.00 0.00 H new ATOM 74 N ARG A 7 7.170 2.145 -1.703 1.00 0.00 N ATOM 75 CA ARG A 7 7.609 1.468 -2.960 1.00 0.00 C ATOM 76 C ARG A 7 8.546 0.324 -2.571 1.00 0.00 C ATOM 77 O ARG A 7 8.567 -0.724 -3.184 1.00 0.00 O ATOM 78 CB ARG A 7 8.347 2.465 -3.862 1.00 0.00 C ATOM 79 CG ARG A 7 7.499 3.731 -4.061 1.00 0.00 C ATOM 80 CD ARG A 7 6.174 3.393 -4.769 1.00 0.00 C ATOM 81 NE ARG A 7 5.605 4.643 -5.359 1.00 0.00 N ATOM 82 CZ ARG A 7 4.637 4.580 -6.239 1.00 0.00 C ATOM 83 NH1 ARG A 7 4.158 3.422 -6.606 1.00 0.00 N ATOM 84 NH2 ARG A 7 4.150 5.678 -6.748 1.00 0.00 N ATOM 0 H ARG A 7 7.331 3.152 -1.670 1.00 0.00 H new ATOM 0 HA ARG A 7 6.747 1.085 -3.507 1.00 0.00 H new ATOM 0 HB2 ARG A 7 9.307 2.728 -3.417 1.00 0.00 H new ATOM 0 HB3 ARG A 7 8.559 2.005 -4.827 1.00 0.00 H new ATOM 0 HG2 ARG A 7 7.294 4.193 -3.095 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.056 4.459 -4.650 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.343 2.651 -5.550 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.470 2.956 -4.061 1.00 0.00 H new ATOM 0 HE ARG A 7 5.973 5.551 -5.074 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.538 2.563 -6.207 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.404 3.376 -7.292 1.00 0.00 H new ATOM 0 HH21 ARG A 7 4.523 6.583 -6.460 1.00 0.00 H new ATOM 0 HH22 ARG A 7 3.396 5.632 -7.434 1.00 0.00 H new ATOM 98 N ARG A 8 9.303 0.527 -1.528 1.00 0.00 N ATOM 99 CA ARG A 8 10.228 -0.539 -1.054 1.00 0.00 C ATOM 100 C ARG A 8 9.402 -1.703 -0.490 1.00 0.00 C ATOM 101 O ARG A 8 9.447 -2.799 -0.996 1.00 0.00 O ATOM 102 CB ARG A 8 11.138 0.026 0.043 1.00 0.00 C ATOM 103 CG ARG A 8 12.208 -1.008 0.408 1.00 0.00 C ATOM 104 CD ARG A 8 13.149 -0.419 1.460 1.00 0.00 C ATOM 105 NE ARG A 8 13.745 0.848 0.938 1.00 0.00 N ATOM 106 CZ ARG A 8 14.357 1.675 1.747 1.00 0.00 C ATOM 107 NH1 ARG A 8 14.453 1.399 3.020 1.00 0.00 N ATOM 108 NH2 ARG A 8 14.874 2.779 1.280 1.00 0.00 N ATOM 0 H ARG A 8 9.320 1.389 -0.982 1.00 0.00 H new ATOM 0 HA ARG A 8 10.841 -0.892 -1.883 1.00 0.00 H new ATOM 0 HB2 ARG A 8 11.610 0.946 -0.301 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.548 0.280 0.924 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.738 -1.914 0.791 1.00 0.00 H new ATOM 0 HG3 ARG A 8 12.771 -1.293 -0.480 1.00 0.00 H new ATOM 0 HD2 ARG A 8 12.604 -0.224 2.383 1.00 0.00 H new ATOM 0 HD3 ARG A 8 13.937 -1.133 1.700 1.00 0.00 H new ATOM 0 HE ARG A 8 13.674 1.070 -0.055 1.00 0.00 H new ATOM 0 HH11 ARG A 8 14.050 0.537 3.387 1.00 0.00 H new ATOM 0 HH12 ARG A 8 14.931 2.046 3.647 1.00 0.00 H new ATOM 0 HH21 ARG A 8 14.801 2.996 0.286 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.351 3.425 1.909 1.00 0.00 H new ATOM 122 N LEU A 9 8.648 -1.468 0.555 1.00 0.00 N ATOM 123 CA LEU A 9 7.812 -2.550 1.162 1.00 0.00 C ATOM 124 C LEU A 9 6.945 -3.222 0.085 1.00 0.00 C ATOM 125 O LEU A 9 6.978 -4.426 -0.078 1.00 0.00 O ATOM 126 CB LEU A 9 6.918 -1.909 2.268 1.00 0.00 C ATOM 127 CG LEU A 9 6.697 -2.883 3.457 1.00 0.00 C ATOM 128 CD1 LEU A 9 7.875 -2.827 4.446 1.00 0.00 C ATOM 129 CD2 LEU A 9 5.392 -2.542 4.200 1.00 0.00 C ATOM 0 H LEU A 9 8.575 -0.562 1.019 1.00 0.00 H new ATOM 0 HA LEU A 9 8.449 -3.318 1.600 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.385 -0.993 2.629 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.955 -1.629 1.842 1.00 0.00 H new ATOM 0 HG LEU A 9 6.628 -3.891 3.048 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.693 -3.519 5.268 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.795 -3.107 3.933 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.973 -1.815 4.839 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.254 -3.235 5.030 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.447 -1.523 4.583 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.550 -2.626 3.513 1.00 0.00 H new ATOM 141 N LEU A 10 6.168 -2.467 -0.647 1.00 0.00 N ATOM 142 CA LEU A 10 5.306 -3.092 -1.698 1.00 0.00 C ATOM 143 C LEU A 10 6.170 -3.980 -2.603 1.00 0.00 C ATOM 144 O LEU A 10 5.827 -5.109 -2.892 1.00 0.00 O ATOM 145 CB LEU A 10 4.626 -1.991 -2.535 1.00 0.00 C ATOM 146 CG LEU A 10 3.514 -2.600 -3.443 1.00 0.00 C ATOM 147 CD1 LEU A 10 2.194 -2.765 -2.666 1.00 0.00 C ATOM 148 CD2 LEU A 10 3.261 -1.682 -4.649 1.00 0.00 C ATOM 0 H LEU A 10 6.092 -1.453 -0.565 1.00 0.00 H new ATOM 0 HA LEU A 10 4.537 -3.702 -1.224 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.193 -1.240 -1.875 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.369 -1.484 -3.151 1.00 0.00 H new ATOM 0 HG LEU A 10 3.857 -3.579 -3.778 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.436 -3.192 -3.323 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.353 -3.429 -1.816 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.858 -1.792 -2.308 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.483 -2.114 -5.278 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.941 -0.701 -4.299 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.180 -1.579 -5.227 1.00 0.00 H new ATOM 160 N ALA A 11 7.293 -3.479 -3.044 1.00 0.00 N ATOM 161 CA ALA A 11 8.185 -4.294 -3.920 1.00 0.00 C ATOM 162 C ALA A 11 8.890 -5.356 -3.076 1.00 0.00 C ATOM 163 O ALA A 11 9.275 -6.399 -3.567 1.00 0.00 O ATOM 164 CB ALA A 11 9.227 -3.385 -4.575 1.00 0.00 C ATOM 0 H ALA A 11 7.632 -2.540 -2.835 1.00 0.00 H new ATOM 0 HA ALA A 11 7.592 -4.780 -4.695 1.00 0.00 H new ATOM 0 HB1 ALA A 11 9.878 -3.980 -5.215 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.723 -2.627 -5.175 1.00 0.00 H new ATOM 0 HB3 ALA A 11 9.823 -2.899 -3.802 1.00 0.00 H new ATOM 170 N GLU A 12 9.057 -5.105 -1.806 1.00 0.00 N ATOM 171 CA GLU A 12 9.728 -6.102 -0.932 1.00 0.00 C ATOM 172 C GLU A 12 8.880 -7.382 -0.938 1.00 0.00 C ATOM 173 O GLU A 12 9.281 -8.406 -1.455 1.00 0.00 O ATOM 174 CB GLU A 12 9.825 -5.558 0.501 1.00 0.00 C ATOM 175 CG GLU A 12 10.756 -6.448 1.331 1.00 0.00 C ATOM 176 CD GLU A 12 10.851 -5.902 2.757 1.00 0.00 C ATOM 177 OE1 GLU A 12 11.656 -5.014 2.978 1.00 0.00 O ATOM 178 OE2 GLU A 12 10.115 -6.383 3.603 1.00 0.00 O ATOM 0 H GLU A 12 8.756 -4.250 -1.338 1.00 0.00 H new ATOM 0 HA GLU A 12 10.734 -6.307 -1.297 1.00 0.00 H new ATOM 0 HB2 GLU A 12 10.201 -4.535 0.487 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.835 -5.527 0.956 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.379 -7.471 1.347 1.00 0.00 H new ATOM 0 HG3 GLU A 12 11.746 -6.480 0.876 1.00 0.00 H new ATOM 185 N HIS A 13 7.699 -7.323 -0.358 1.00 0.00 N ATOM 186 CA HIS A 13 6.815 -8.517 -0.322 1.00 0.00 C ATOM 187 C HIS A 13 6.471 -8.998 -1.747 1.00 0.00 C ATOM 188 O HIS A 13 6.347 -10.180 -1.979 1.00 0.00 O ATOM 189 CB HIS A 13 5.552 -8.126 0.429 1.00 0.00 C ATOM 190 CG HIS A 13 5.948 -7.508 1.743 1.00 0.00 C ATOM 191 ND1 HIS A 13 6.627 -8.217 2.724 1.00 0.00 N ATOM 192 CD2 HIS A 13 5.793 -6.240 2.244 1.00 0.00 C ATOM 193 CE1 HIS A 13 6.852 -7.373 3.751 1.00 0.00 C ATOM 194 NE2 HIS A 13 6.361 -6.166 3.511 1.00 0.00 N ATOM 0 H HIS A 13 7.317 -6.491 0.091 1.00 0.00 H new ATOM 0 HA HIS A 13 7.321 -9.343 0.179 1.00 0.00 H new ATOM 0 HB2 HIS A 13 4.965 -7.421 -0.159 1.00 0.00 H new ATOM 0 HB3 HIS A 13 4.925 -9.002 0.596 1.00 0.00 H new ATOM 0 HD1 HIS A 13 6.905 -9.197 2.677 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.304 -5.424 1.732 1.00 0.00 H new ATOM 0 HE1 HIS A 13 7.369 -7.647 4.659 1.00 0.00 H new ATOM 202 N ASN A 14 6.338 -8.091 -2.697 1.00 0.00 N ATOM 203 CA ASN A 14 6.031 -8.466 -4.124 1.00 0.00 C ATOM 204 C ASN A 14 4.526 -8.745 -4.338 1.00 0.00 C ATOM 205 O ASN A 14 4.124 -9.872 -4.553 1.00 0.00 O ATOM 206 CB ASN A 14 6.871 -9.697 -4.558 1.00 0.00 C ATOM 207 CG ASN A 14 7.053 -9.707 -6.082 1.00 0.00 C ATOM 208 OD1 ASN A 14 7.841 -8.953 -6.617 1.00 0.00 O ATOM 209 ND2 ASN A 14 6.353 -10.538 -6.805 1.00 0.00 N ATOM 0 H ASN A 14 6.431 -7.088 -2.539 1.00 0.00 H new ATOM 0 HA ASN A 14 6.300 -7.613 -4.747 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.845 -9.672 -4.069 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.377 -10.614 -4.238 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.468 -10.554 -7.818 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.691 -11.171 -6.357 1.00 0.00 H new ATOM 216 N LEU A 15 3.699 -7.715 -4.326 1.00 0.00 N ATOM 217 CA LEU A 15 2.220 -7.887 -4.579 1.00 0.00 C ATOM 218 C LEU A 15 1.781 -6.833 -5.602 1.00 0.00 C ATOM 219 O LEU A 15 2.145 -5.678 -5.513 1.00 0.00 O ATOM 220 CB LEU A 15 1.422 -7.690 -3.273 1.00 0.00 C ATOM 221 CG LEU A 15 1.560 -8.934 -2.348 1.00 0.00 C ATOM 222 CD1 LEU A 15 1.290 -8.533 -0.892 1.00 0.00 C ATOM 223 CD2 LEU A 15 0.549 -10.028 -2.744 1.00 0.00 C ATOM 0 H LEU A 15 3.988 -6.753 -4.150 1.00 0.00 H new ATOM 0 HA LEU A 15 2.030 -8.893 -4.954 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.781 -6.802 -2.752 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.371 -7.519 -3.506 1.00 0.00 H new ATOM 0 HG LEU A 15 2.574 -9.320 -2.456 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.388 -9.408 -0.249 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.009 -7.774 -0.584 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.280 -8.131 -0.806 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.665 -10.887 -2.083 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.464 -9.636 -2.655 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.730 -10.335 -3.774 1.00 0.00 H new ATOM 235 N ASP A 16 0.999 -7.224 -6.574 1.00 0.00 N ATOM 236 CA ASP A 16 0.535 -6.247 -7.602 1.00 0.00 C ATOM 237 C ASP A 16 -0.493 -5.300 -6.980 1.00 0.00 C ATOM 238 O ASP A 16 -1.520 -5.723 -6.485 1.00 0.00 O ATOM 239 CB ASP A 16 -0.110 -7.004 -8.766 1.00 0.00 C ATOM 240 CG ASP A 16 -1.222 -7.908 -8.233 1.00 0.00 C ATOM 241 OD1 ASP A 16 -0.972 -8.622 -7.276 1.00 0.00 O ATOM 242 OD2 ASP A 16 -2.306 -7.872 -8.791 1.00 0.00 O ATOM 0 H ASP A 16 0.662 -8.178 -6.700 1.00 0.00 H new ATOM 0 HA ASP A 16 1.385 -5.671 -7.966 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.516 -6.299 -9.491 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.640 -7.600 -9.286 1.00 0.00 H new ATOM 247 N ALA A 17 -0.222 -4.021 -6.994 1.00 0.00 N ATOM 248 CA ALA A 17 -1.178 -3.034 -6.397 1.00 0.00 C ATOM 249 C ALA A 17 -2.617 -3.303 -6.875 1.00 0.00 C ATOM 250 O ALA A 17 -3.564 -2.767 -6.336 1.00 0.00 O ATOM 251 CB ALA A 17 -0.770 -1.620 -6.820 1.00 0.00 C ATOM 0 H ALA A 17 0.623 -3.613 -7.394 1.00 0.00 H new ATOM 0 HA ALA A 17 -1.145 -3.133 -5.312 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.462 -0.897 -6.388 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.240 -1.411 -6.466 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.797 -1.544 -7.907 1.00 0.00 H new ATOM 257 N SER A 18 -2.792 -4.115 -7.890 1.00 0.00 N ATOM 258 CA SER A 18 -4.169 -4.398 -8.408 1.00 0.00 C ATOM 259 C SER A 18 -4.867 -5.456 -7.547 1.00 0.00 C ATOM 260 O SER A 18 -6.079 -5.527 -7.508 1.00 0.00 O ATOM 261 CB SER A 18 -4.065 -4.911 -9.844 1.00 0.00 C ATOM 262 OG SER A 18 -3.372 -3.956 -10.636 1.00 0.00 O ATOM 0 H SER A 18 -2.039 -4.595 -8.383 1.00 0.00 H new ATOM 0 HA SER A 18 -4.753 -3.478 -8.373 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.540 -5.866 -9.864 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.060 -5.086 -10.253 1.00 0.00 H new ATOM 0 HG SER A 18 -3.302 -4.283 -11.557 1.00 0.00 H new ATOM 268 N ALA A 19 -4.125 -6.290 -6.864 1.00 0.00 N ATOM 269 CA ALA A 19 -4.771 -7.347 -6.023 1.00 0.00 C ATOM 270 C ALA A 19 -5.351 -6.718 -4.763 1.00 0.00 C ATOM 271 O ALA A 19 -6.018 -7.365 -3.981 1.00 0.00 O ATOM 272 CB ALA A 19 -3.733 -8.402 -5.636 1.00 0.00 C ATOM 0 H ALA A 19 -3.105 -6.287 -6.851 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.572 -7.819 -6.593 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.206 -9.170 -5.024 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.324 -8.857 -6.538 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.929 -7.931 -5.070 1.00 0.00 H new ATOM 278 N ILE A 20 -5.100 -5.455 -4.585 1.00 0.00 N ATOM 279 CA ILE A 20 -5.608 -4.697 -3.389 1.00 0.00 C ATOM 280 C ILE A 20 -6.471 -3.526 -3.879 1.00 0.00 C ATOM 281 O ILE A 20 -6.389 -3.127 -5.025 1.00 0.00 O ATOM 282 CB ILE A 20 -4.408 -4.146 -2.596 1.00 0.00 C ATOM 283 CG1 ILE A 20 -3.450 -5.292 -2.181 1.00 0.00 C ATOM 284 CG2 ILE A 20 -4.904 -3.407 -1.347 1.00 0.00 C ATOM 285 CD1 ILE A 20 -4.185 -6.388 -1.387 1.00 0.00 C ATOM 0 H ILE A 20 -4.549 -4.892 -5.232 1.00 0.00 H new ATOM 0 HA ILE A 20 -6.199 -5.354 -2.751 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.862 -3.453 -3.235 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.998 -5.729 -3.071 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.638 -4.887 -1.577 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.051 -3.020 -0.790 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.548 -2.580 -1.645 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -5.466 -4.095 -0.716 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.481 -7.174 -1.114 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.615 -5.956 -0.483 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -4.980 -6.811 -2.001 1.00 0.00 H new ATOM 297 N LYS A 21 -7.300 -2.969 -3.019 1.00 0.00 N ATOM 298 CA LYS A 21 -8.184 -1.818 -3.418 1.00 0.00 C ATOM 299 C LYS A 21 -7.571 -0.505 -2.903 1.00 0.00 C ATOM 300 O LYS A 21 -6.379 -0.289 -2.988 1.00 0.00 O ATOM 301 CB LYS A 21 -9.589 -2.038 -2.806 1.00 0.00 C ATOM 302 CG LYS A 21 -10.655 -1.256 -3.604 1.00 0.00 C ATOM 303 CD LYS A 21 -11.975 -1.198 -2.818 1.00 0.00 C ATOM 304 CE LYS A 21 -12.550 -2.611 -2.628 1.00 0.00 C ATOM 305 NZ LYS A 21 -13.978 -2.507 -2.211 1.00 0.00 N ATOM 0 H LYS A 21 -7.402 -3.266 -2.049 1.00 0.00 H new ATOM 0 HA LYS A 21 -8.270 -1.760 -4.503 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -9.831 -3.101 -2.809 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.594 -1.713 -1.766 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.299 -0.246 -3.805 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.820 -1.734 -4.569 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.807 -0.734 -1.846 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.694 -0.574 -3.349 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -12.470 -3.177 -3.556 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -11.977 -3.152 -1.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -14.372 -3.461 -2.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.041 -1.981 -1.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.518 -2.006 -2.945 1.00 0.00 H new ATOM 319 N GLY A 22 -8.381 0.370 -2.372 1.00 0.00 N ATOM 320 CA GLY A 22 -7.855 1.669 -1.850 1.00 0.00 C ATOM 321 C GLY A 22 -8.915 2.364 -1.026 1.00 0.00 C ATOM 322 O GLY A 22 -9.863 2.929 -1.536 1.00 0.00 O ATOM 0 H GLY A 22 -9.388 0.243 -2.276 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.968 1.493 -1.242 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.551 2.307 -2.680 1.00 0.00 H new ATOM 326 N THR A 23 -8.752 2.320 0.258 1.00 0.00 N ATOM 327 CA THR A 23 -9.718 2.960 1.177 1.00 0.00 C ATOM 328 C THR A 23 -9.383 4.462 1.304 1.00 0.00 C ATOM 329 O THR A 23 -9.734 5.118 2.263 1.00 0.00 O ATOM 330 CB THR A 23 -9.579 2.228 2.519 1.00 0.00 C ATOM 331 OG1 THR A 23 -10.141 0.930 2.386 1.00 0.00 O ATOM 332 CG2 THR A 23 -10.296 2.963 3.671 1.00 0.00 C ATOM 0 H THR A 23 -7.970 1.856 0.720 1.00 0.00 H new ATOM 0 HA THR A 23 -10.745 2.893 0.819 1.00 0.00 H new ATOM 0 HB THR A 23 -8.518 2.184 2.766 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.058 0.449 3.236 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.166 2.403 4.597 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.870 3.960 3.787 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.359 3.047 3.444 1.00 0.00 H new ATOM 340 N GLY A 24 -8.711 5.023 0.327 1.00 0.00 N ATOM 341 CA GLY A 24 -8.358 6.471 0.385 1.00 0.00 C ATOM 342 C GLY A 24 -9.562 7.303 -0.083 1.00 0.00 C ATOM 343 O GLY A 24 -10.501 7.525 0.657 1.00 0.00 O ATOM 0 H GLY A 24 -8.392 4.535 -0.510 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.081 6.750 1.402 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.493 6.673 -0.247 1.00 0.00 H new ATOM 347 N VAL A 25 -9.556 7.729 -1.324 1.00 0.00 N ATOM 348 CA VAL A 25 -10.721 8.515 -1.885 1.00 0.00 C ATOM 349 C VAL A 25 -10.856 8.153 -3.370 1.00 0.00 C ATOM 350 O VAL A 25 -9.869 7.897 -4.030 1.00 0.00 O ATOM 351 CB VAL A 25 -10.518 10.045 -1.754 1.00 0.00 C ATOM 352 CG1 VAL A 25 -10.580 10.481 -0.282 1.00 0.00 C ATOM 353 CG2 VAL A 25 -9.173 10.472 -2.361 1.00 0.00 C ATOM 0 H VAL A 25 -8.793 7.569 -1.982 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.617 8.259 -1.320 1.00 0.00 H new ATOM 0 HB VAL A 25 -11.324 10.533 -2.302 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.435 11.559 -0.215 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -11.553 10.220 0.134 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.796 9.974 0.281 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.053 11.550 -2.257 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.361 9.965 -1.840 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.149 10.204 -3.417 1.00 0.00 H new ATOM 363 N GLY A 26 -12.055 8.114 -3.917 1.00 0.00 N ATOM 364 CA GLY A 26 -12.190 7.750 -5.359 1.00 0.00 C ATOM 365 C GLY A 26 -11.460 6.425 -5.615 1.00 0.00 C ATOM 366 O GLY A 26 -11.204 6.050 -6.743 1.00 0.00 O ATOM 0 H GLY A 26 -12.929 8.316 -3.431 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -13.243 7.657 -5.626 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -11.771 8.537 -5.986 1.00 0.00 H new ATOM 370 N GLY A 27 -11.118 5.712 -4.563 1.00 0.00 N ATOM 371 CA GLY A 27 -10.400 4.411 -4.723 1.00 0.00 C ATOM 372 C GLY A 27 -8.886 4.646 -4.810 1.00 0.00 C ATOM 373 O GLY A 27 -8.178 3.912 -5.470 1.00 0.00 O ATOM 0 H GLY A 27 -11.308 5.981 -3.598 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -10.626 3.757 -3.881 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -10.749 3.904 -5.623 1.00 0.00 H new ATOM 377 N ARG A 28 -8.373 5.649 -4.135 1.00 0.00 N ATOM 378 CA ARG A 28 -6.900 5.905 -4.169 1.00 0.00 C ATOM 379 C ARG A 28 -6.243 4.998 -3.129 1.00 0.00 C ATOM 380 O ARG A 28 -6.797 4.754 -2.075 1.00 0.00 O ATOM 381 CB ARG A 28 -6.627 7.383 -3.827 1.00 0.00 C ATOM 382 CG ARG A 28 -7.029 8.304 -5.011 1.00 0.00 C ATOM 383 CD ARG A 28 -5.879 8.427 -6.025 1.00 0.00 C ATOM 384 NE ARG A 28 -4.684 9.016 -5.349 1.00 0.00 N ATOM 385 CZ ARG A 28 -3.508 8.971 -5.922 1.00 0.00 C ATOM 386 NH1 ARG A 28 -3.368 8.411 -7.093 1.00 0.00 N ATOM 387 NH2 ARG A 28 -2.473 9.490 -5.320 1.00 0.00 N ATOM 0 H ARG A 28 -8.912 6.300 -3.563 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.495 5.697 -5.159 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.187 7.664 -2.935 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.570 7.519 -3.597 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.914 7.903 -5.505 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -7.295 9.292 -4.635 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.633 7.447 -6.434 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.183 9.055 -6.863 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.785 9.456 -4.435 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.177 8.006 -7.565 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.450 8.378 -7.536 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.582 9.929 -4.406 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.555 9.457 -5.764 1.00 0.00 H new ATOM 401 N LEU A 29 -5.077 4.483 -3.411 1.00 0.00 N ATOM 402 CA LEU A 29 -4.409 3.578 -2.429 1.00 0.00 C ATOM 403 C LEU A 29 -3.787 4.402 -1.304 1.00 0.00 C ATOM 404 O LEU A 29 -3.495 5.571 -1.459 1.00 0.00 O ATOM 405 CB LEU A 29 -3.318 2.760 -3.142 1.00 0.00 C ATOM 406 CG LEU A 29 -2.638 1.747 -2.151 1.00 0.00 C ATOM 407 CD1 LEU A 29 -2.387 0.401 -2.844 1.00 0.00 C ATOM 408 CD2 LEU A 29 -1.282 2.287 -1.655 1.00 0.00 C ATOM 0 H LEU A 29 -4.559 4.648 -4.274 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.148 2.899 -2.004 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.755 2.217 -3.980 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.565 3.432 -3.555 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.316 1.616 -1.307 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.916 -0.287 -2.142 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.336 -0.017 -3.181 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -1.731 0.550 -3.702 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.832 1.568 -0.971 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.619 2.442 -2.506 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.435 3.234 -1.137 1.00 0.00 H new ATOM 420 N THR A 30 -3.574 3.785 -0.169 1.00 0.00 N ATOM 421 CA THR A 30 -2.958 4.494 0.994 1.00 0.00 C ATOM 422 C THR A 30 -2.073 3.486 1.748 1.00 0.00 C ATOM 423 O THR A 30 -2.306 2.293 1.707 1.00 0.00 O ATOM 424 CB THR A 30 -4.080 5.027 1.910 1.00 0.00 C ATOM 425 OG1 THR A 30 -5.136 4.080 1.954 1.00 0.00 O ATOM 426 CG2 THR A 30 -4.629 6.344 1.352 1.00 0.00 C ATOM 0 H THR A 30 -3.804 2.806 0.003 1.00 0.00 H new ATOM 0 HA THR A 30 -2.351 5.338 0.665 1.00 0.00 H new ATOM 0 HB THR A 30 -3.675 5.192 2.909 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.818 3.255 2.377 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.420 6.714 2.004 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.827 7.080 1.302 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.031 6.176 0.353 1.00 0.00 H new ATOM 434 N ARG A 31 -1.048 3.949 2.411 1.00 0.00 N ATOM 435 CA ARG A 31 -0.135 3.014 3.136 1.00 0.00 C ATOM 436 C ARG A 31 -0.900 2.212 4.208 1.00 0.00 C ATOM 437 O ARG A 31 -0.488 1.138 4.604 1.00 0.00 O ATOM 438 CB ARG A 31 0.979 3.821 3.812 1.00 0.00 C ATOM 439 CG ARG A 31 2.032 2.869 4.392 1.00 0.00 C ATOM 440 CD ARG A 31 3.202 3.681 4.952 1.00 0.00 C ATOM 441 NE ARG A 31 3.813 4.487 3.853 1.00 0.00 N ATOM 442 CZ ARG A 31 4.638 5.466 4.130 1.00 0.00 C ATOM 443 NH1 ARG A 31 4.930 5.749 5.371 1.00 0.00 N ATOM 444 NH2 ARG A 31 5.169 6.161 3.161 1.00 0.00 N ATOM 0 H ARG A 31 -0.802 4.936 2.483 1.00 0.00 H new ATOM 0 HA ARG A 31 0.286 2.314 2.415 1.00 0.00 H new ATOM 0 HB2 ARG A 31 1.442 4.494 3.090 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.561 4.442 4.604 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.590 2.257 5.179 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.386 2.187 3.619 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.855 4.337 5.750 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.947 3.015 5.388 1.00 0.00 H new ATOM 0 HE ARG A 31 3.587 4.274 2.882 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.515 5.207 6.129 1.00 0.00 H new ATOM 0 HH12 ARG A 31 5.573 6.512 5.582 1.00 0.00 H new ATOM 0 HH21 ARG A 31 4.941 5.941 2.191 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.812 6.924 3.373 1.00 0.00 H new ATOM 458 N GLU A 32 -1.986 2.740 4.703 1.00 0.00 N ATOM 459 CA GLU A 32 -2.757 2.038 5.781 1.00 0.00 C ATOM 460 C GLU A 32 -3.411 0.739 5.275 1.00 0.00 C ATOM 461 O GLU A 32 -3.808 -0.100 6.059 1.00 0.00 O ATOM 462 CB GLU A 32 -3.847 2.986 6.297 1.00 0.00 C ATOM 463 CG GLU A 32 -4.518 2.394 7.544 1.00 0.00 C ATOM 464 CD GLU A 32 -5.450 3.434 8.169 1.00 0.00 C ATOM 465 OE1 GLU A 32 -4.957 4.286 8.889 1.00 0.00 O ATOM 466 OE2 GLU A 32 -6.642 3.361 7.917 1.00 0.00 O ATOM 0 H GLU A 32 -2.379 3.634 4.408 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.062 1.767 6.576 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.412 3.957 6.535 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.592 3.153 5.519 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -5.082 1.500 7.276 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.761 2.089 8.266 1.00 0.00 H new ATOM 473 N ASP A 33 -3.534 0.554 3.986 1.00 0.00 N ATOM 474 CA ASP A 33 -4.171 -0.691 3.456 1.00 0.00 C ATOM 475 C ASP A 33 -3.096 -1.770 3.301 1.00 0.00 C ATOM 476 O ASP A 33 -3.140 -2.784 3.970 1.00 0.00 O ATOM 477 CB ASP A 33 -4.801 -0.390 2.091 1.00 0.00 C ATOM 478 CG ASP A 33 -5.729 0.820 2.210 1.00 0.00 C ATOM 479 OD1 ASP A 33 -5.313 1.807 2.795 1.00 0.00 O ATOM 480 OD2 ASP A 33 -6.839 0.740 1.712 1.00 0.00 O ATOM 0 H ASP A 33 -3.220 1.214 3.274 1.00 0.00 H new ATOM 0 HA ASP A 33 -4.943 -1.040 4.142 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.022 -0.192 1.355 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.360 -1.257 1.738 1.00 0.00 H new ATOM 485 N VAL A 34 -2.119 -1.566 2.426 1.00 0.00 N ATOM 486 CA VAL A 34 -1.036 -2.589 2.246 1.00 0.00 C ATOM 487 C VAL A 34 -0.547 -3.071 3.628 1.00 0.00 C ATOM 488 O VAL A 34 -0.098 -4.190 3.786 1.00 0.00 O ATOM 489 CB VAL A 34 0.130 -1.963 1.448 1.00 0.00 C ATOM 490 CG1 VAL A 34 0.989 -3.072 0.817 1.00 0.00 C ATOM 491 CG2 VAL A 34 -0.434 -1.064 0.335 1.00 0.00 C ATOM 0 H VAL A 34 -2.033 -0.738 1.837 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.423 -3.446 1.694 1.00 0.00 H new ATOM 0 HB VAL A 34 0.746 -1.370 2.124 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.809 -2.623 0.256 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.394 -3.710 1.603 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.374 -3.670 0.144 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.388 -0.622 -0.228 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.054 -1.660 -0.335 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.037 -0.272 0.778 1.00 0.00 H new ATOM 501 N GLU A 35 -0.662 -2.232 4.636 1.00 0.00 N ATOM 502 CA GLU A 35 -0.242 -2.631 6.011 1.00 0.00 C ATOM 503 C GLU A 35 -1.393 -3.413 6.673 1.00 0.00 C ATOM 504 O GLU A 35 -1.169 -4.475 7.219 1.00 0.00 O ATOM 505 CB GLU A 35 0.065 -1.374 6.836 1.00 0.00 C ATOM 506 CG GLU A 35 1.354 -0.724 6.323 1.00 0.00 C ATOM 507 CD GLU A 35 1.682 0.501 7.179 1.00 0.00 C ATOM 508 OE1 GLU A 35 0.764 1.235 7.505 1.00 0.00 O ATOM 509 OE2 GLU A 35 2.846 0.684 7.496 1.00 0.00 O ATOM 0 H GLU A 35 -1.031 -1.284 4.558 1.00 0.00 H new ATOM 0 HA GLU A 35 0.650 -3.255 5.962 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.763 -0.669 6.765 1.00 0.00 H new ATOM 0 HB3 GLU A 35 0.172 -1.635 7.889 1.00 0.00 H new ATOM 0 HG2 GLU A 35 2.176 -1.439 6.363 1.00 0.00 H new ATOM 0 HG3 GLU A 35 1.236 -0.431 5.280 1.00 0.00 H new ATOM 516 N LYS A 36 -2.630 -2.909 6.631 1.00 0.00 N ATOM 517 CA LYS A 36 -3.776 -3.657 7.259 1.00 0.00 C ATOM 518 C LYS A 36 -3.689 -5.145 6.890 1.00 0.00 C ATOM 519 O LYS A 36 -3.969 -6.016 7.689 1.00 0.00 O ATOM 520 CB LYS A 36 -5.099 -3.081 6.748 1.00 0.00 C ATOM 521 CG LYS A 36 -6.267 -3.725 7.499 1.00 0.00 C ATOM 522 CD LYS A 36 -7.575 -3.046 7.087 1.00 0.00 C ATOM 523 CE LYS A 36 -8.745 -3.706 7.817 1.00 0.00 C ATOM 524 NZ LYS A 36 -10.025 -3.093 7.360 1.00 0.00 N ATOM 0 H LYS A 36 -2.881 -2.023 6.192 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.725 -3.552 8.343 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.115 -2.000 6.889 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.197 -3.264 5.678 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.313 -4.791 7.277 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -6.118 -3.630 8.575 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -7.536 -1.983 7.326 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.714 -3.125 6.009 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.752 -4.778 7.620 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.633 -3.580 8.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -10.821 -3.542 7.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -10.016 -2.074 7.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -10.132 -3.235 6.335 1.00 0.00 H new ATOM 538 N HIS A 37 -3.254 -5.430 5.693 1.00 0.00 N ATOM 539 CA HIS A 37 -3.087 -6.841 5.267 1.00 0.00 C ATOM 540 C HIS A 37 -1.908 -7.402 6.056 1.00 0.00 C ATOM 541 O HIS A 37 -2.057 -8.264 6.898 1.00 0.00 O ATOM 542 CB HIS A 37 -2.780 -6.871 3.767 1.00 0.00 C ATOM 543 CG HIS A 37 -2.689 -8.291 3.279 1.00 0.00 C ATOM 544 ND1 HIS A 37 -2.821 -9.377 4.130 1.00 0.00 N ATOM 545 CD2 HIS A 37 -2.477 -8.816 2.027 1.00 0.00 C ATOM 546 CE1 HIS A 37 -2.689 -10.492 3.386 1.00 0.00 C ATOM 547 NE2 HIS A 37 -2.478 -10.206 2.097 1.00 0.00 N ATOM 0 H HIS A 37 -3.006 -4.736 4.988 1.00 0.00 H new ATOM 0 HA HIS A 37 -3.986 -7.430 5.450 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -3.559 -6.341 3.219 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -1.842 -6.351 3.571 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -2.332 -8.238 1.126 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -2.747 -11.495 3.782 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -2.346 -10.865 1.330 1.00 0.00 H new ATOM 555 N LEU A 38 -0.738 -6.882 5.804 1.00 0.00 N ATOM 556 CA LEU A 38 0.465 -7.347 6.559 1.00 0.00 C ATOM 557 C LEU A 38 0.309 -6.900 8.035 1.00 0.00 C ATOM 558 O LEU A 38 -0.522 -7.437 8.742 1.00 0.00 O ATOM 559 CB LEU A 38 1.728 -6.715 5.960 1.00 0.00 C ATOM 560 CG LEU A 38 1.835 -7.036 4.455 1.00 0.00 C ATOM 561 CD1 LEU A 38 2.910 -6.139 3.828 1.00 0.00 C ATOM 562 CD2 LEU A 38 2.210 -8.519 4.242 1.00 0.00 C ATOM 0 H LEU A 38 -0.561 -6.156 5.109 1.00 0.00 H new ATOM 0 HA LEU A 38 0.553 -8.432 6.498 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.705 -5.635 6.106 1.00 0.00 H new ATOM 0 HB3 LEU A 38 2.610 -7.088 6.481 1.00 0.00 H new ATOM 0 HG LEU A 38 0.871 -6.851 3.982 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.992 -6.359 2.764 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.634 -5.093 3.962 1.00 0.00 H new ATOM 0 HD13 LEU A 38 3.868 -6.326 4.312 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.281 -8.727 3.174 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.170 -8.723 4.716 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.444 -9.155 4.685 1.00 0.00 H new ATOM 574 N ALA A 39 1.072 -5.916 8.527 1.00 0.00 N ATOM 575 CA ALA A 39 0.895 -5.483 9.947 1.00 0.00 C ATOM 576 C ALA A 39 0.908 -6.700 10.879 1.00 0.00 C ATOM 577 O ALA A 39 1.369 -7.766 10.520 1.00 0.00 O ATOM 578 CB ALA A 39 -0.441 -4.743 10.086 1.00 0.00 C ATOM 0 H ALA A 39 1.790 -5.415 8.004 1.00 0.00 H new ATOM 0 HA ALA A 39 1.715 -4.821 10.224 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -0.575 -4.425 11.120 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.442 -3.869 9.435 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.257 -5.408 9.802 1.00 0.00 H new ATOM 584 N LYS A 40 0.403 -6.550 12.075 1.00 0.00 N ATOM 585 CA LYS A 40 0.384 -7.695 13.031 1.00 0.00 C ATOM 586 C LYS A 40 -0.500 -7.336 14.231 1.00 0.00 C ATOM 587 O LYS A 40 -1.525 -7.976 14.399 1.00 0.00 O ATOM 588 CB LYS A 40 1.820 -7.988 13.508 1.00 0.00 C ATOM 589 CG LYS A 40 1.883 -9.343 14.273 1.00 0.00 C ATOM 590 CD LYS A 40 2.070 -10.536 13.291 1.00 0.00 C ATOM 591 CE LYS A 40 3.558 -10.750 12.972 1.00 0.00 C ATOM 592 NZ LYS A 40 4.296 -11.063 14.230 1.00 0.00 N ATOM 593 OXT LYS A 40 -0.135 -6.428 14.960 1.00 0.00 O ATOM 0 H LYS A 40 0.002 -5.682 12.431 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.017 -8.581 12.538 1.00 0.00 H new ATOM 0 HB2 LYS A 40 2.494 -8.017 12.652 1.00 0.00 H new ATOM 0 HB3 LYS A 40 2.164 -7.183 14.157 1.00 0.00 H new ATOM 0 HG2 LYS A 40 2.707 -9.323 14.986 1.00 0.00 H new ATOM 0 HG3 LYS A 40 0.967 -9.482 14.848 1.00 0.00 H new ATOM 0 HD2 LYS A 40 1.653 -11.443 13.729 1.00 0.00 H new ATOM 0 HD3 LYS A 40 1.519 -10.345 12.370 1.00 0.00 H new ATOM 0 HE2 LYS A 40 3.674 -11.565 12.257 1.00 0.00 H new ATOM 0 HE3 LYS A 40 3.973 -9.856 12.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 5.098 -11.690 14.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 4.650 -10.181 14.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 3.656 -11.536 14.899 1.00 0.00 H new TER 607 LYS A 40