USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 488 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 Set 1.1: A 39 TYR OH : rot 180:sc= -1.07 USER MOD Set 1.2: A 80 GLN :FLIP amide:sc= -0.0855 F(o=-24,f=-24) USER MOD Set 1.3: A 83 HIS : no HD1:sc= -22.4! C(o=-24!,f=-36!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= -0.213 (180deg=-0.213) USER MOD Single : A 22 MET CE :methyl -131:sc= -4.44 (180deg=-5.97!) USER MOD Single : A 28 SER OG : rot -153:sc= -2.8! USER MOD Single : A 30 GLN : amide:sc= -0.0209 X(o=-0.021,f=-0.16) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0373 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.022 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 GLN : amide:sc= -0.41 X(o=-0.41,f=-0.0069) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 CYS SG : rot -60:sc= -7.65! USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= -2.23! USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 81 SER OG : rot -87:sc= 0.431 USER MOD Single : A 87 SER OG : rot 180:sc= 0 USER MOD Single : A 88 LYS NZ :NH3+ 165:sc= 0.694 (180deg=0.12!) USER MOD Single : A 89 THR OG1 : rot 38:sc= 1.24 USER MOD Single : A 93 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 14 N LYS A 21 -1.194 10.106 -0.850 1.00 0.00 N ATOM 15 CA LYS A 21 -1.102 9.563 -2.236 1.00 0.00 C ATOM 16 C LYS A 21 -1.930 8.282 -2.359 1.00 0.00 C ATOM 17 O LYS A 21 -2.487 7.795 -1.394 1.00 0.00 O ATOM 18 CB LYS A 21 0.381 9.260 -2.447 1.00 0.00 C ATOM 19 CG LYS A 21 0.772 8.023 -1.635 1.00 0.00 C ATOM 20 CD LYS A 21 2.136 8.254 -0.982 1.00 0.00 C ATOM 21 CE LYS A 21 2.853 6.914 -0.801 1.00 0.00 C ATOM 22 NZ LYS A 21 4.124 7.055 -1.563 1.00 0.00 N ATOM 0 HA LYS A 21 -1.486 10.263 -2.978 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.581 9.091 -3.505 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.984 10.114 -2.141 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.020 7.823 -0.872 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.810 7.147 -2.282 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.738 8.919 -1.600 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.010 8.744 -0.016 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.044 6.707 0.252 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.252 6.089 -1.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.673 6.175 -1.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.910 7.245 -2.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.678 7.844 -1.172 1.00 0.00 H new ATOM 36 N MET A 22 -2.012 7.730 -3.537 1.00 0.00 N ATOM 37 CA MET A 22 -2.799 6.478 -3.720 1.00 0.00 C ATOM 38 C MET A 22 -1.928 5.256 -3.412 1.00 0.00 C ATOM 39 O MET A 22 -0.752 5.377 -3.128 1.00 0.00 O ATOM 40 CB MET A 22 -3.222 6.497 -5.193 1.00 0.00 C ATOM 41 CG MET A 22 -2.081 5.983 -6.074 1.00 0.00 C ATOM 42 SD MET A 22 -2.194 6.747 -7.708 1.00 0.00 S ATOM 43 CE MET A 22 -2.369 5.218 -8.660 1.00 0.00 C ATOM 0 H MET A 22 -1.568 8.091 -4.381 1.00 0.00 H new ATOM 0 HA MET A 22 -3.659 6.420 -3.052 1.00 0.00 H new ATOM 0 HB2 MET A 22 -4.108 5.877 -5.333 1.00 0.00 H new ATOM 0 HB3 MET A 22 -3.492 7.511 -5.489 1.00 0.00 H new ATOM 0 HG2 MET A 22 -1.120 6.217 -5.617 1.00 0.00 H new ATOM 0 HG3 MET A 22 -2.136 4.898 -6.163 1.00 0.00 H new ATOM 0 HE1 MET A 22 -1.668 5.227 -9.494 1.00 0.00 H new ATOM 0 HE2 MET A 22 -2.158 4.363 -8.017 1.00 0.00 H new ATOM 0 HE3 MET A 22 -3.387 5.142 -9.042 1.00 0.00 H new ATOM 53 N PHE A 23 -2.491 4.082 -3.468 1.00 0.00 N ATOM 54 CA PHE A 23 -1.689 2.860 -3.179 1.00 0.00 C ATOM 55 C PHE A 23 -2.239 1.664 -3.960 1.00 0.00 C ATOM 56 O PHE A 23 -3.402 1.609 -4.304 1.00 0.00 O ATOM 57 CB PHE A 23 -1.835 2.634 -1.671 1.00 0.00 C ATOM 58 CG PHE A 23 -1.527 1.191 -1.325 1.00 0.00 C ATOM 59 CD1 PHE A 23 -2.520 0.213 -1.447 1.00 0.00 C ATOM 60 CD2 PHE A 23 -0.251 0.832 -0.878 1.00 0.00 C ATOM 61 CE1 PHE A 23 -2.240 -1.119 -1.124 1.00 0.00 C ATOM 62 CE2 PHE A 23 0.031 -0.499 -0.552 1.00 0.00 C ATOM 63 CZ PHE A 23 -0.965 -1.475 -0.676 1.00 0.00 C ATOM 0 H PHE A 23 -3.470 3.915 -3.701 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.646 2.974 -3.473 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.160 3.297 -1.130 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.848 2.883 -1.355 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.506 0.487 -1.792 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.518 1.584 -0.784 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -3.009 -1.872 -1.221 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.016 -0.773 -0.205 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.748 -2.503 -0.425 1.00 0.00 H new ATOM 73 N ILE A 24 -1.404 0.703 -4.228 1.00 0.00 N ATOM 74 CA ILE A 24 -1.847 -0.508 -4.969 1.00 0.00 C ATOM 75 C ILE A 24 -1.769 -1.703 -4.007 1.00 0.00 C ATOM 76 O ILE A 24 -0.845 -1.808 -3.226 1.00 0.00 O ATOM 77 CB ILE A 24 -0.855 -0.617 -6.132 1.00 0.00 C ATOM 78 CG1 ILE A 24 -1.267 0.346 -7.253 1.00 0.00 C ATOM 79 CG2 ILE A 24 -0.847 -2.036 -6.684 1.00 0.00 C ATOM 80 CD1 ILE A 24 -1.535 1.739 -6.680 1.00 0.00 C ATOM 0 H ILE A 24 -0.419 0.705 -3.961 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.870 -0.472 -5.344 1.00 0.00 H new ATOM 0 HB ILE A 24 0.140 -0.362 -5.767 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.479 0.399 -8.005 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.160 -0.028 -7.753 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.139 -2.101 -7.510 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -0.552 -2.731 -5.897 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.844 -2.293 -7.041 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -1.827 2.414 -7.485 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.338 1.682 -5.946 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -0.631 2.115 -6.201 1.00 0.00 H new ATOM 92 N GLY A 25 -2.750 -2.571 -3.999 1.00 0.00 N ATOM 93 CA GLY A 25 -2.723 -3.701 -3.012 1.00 0.00 C ATOM 94 C GLY A 25 -2.545 -5.070 -3.676 1.00 0.00 C ATOM 95 O GLY A 25 -3.125 -5.359 -4.704 1.00 0.00 O ATOM 0 H GLY A 25 -3.558 -2.550 -4.622 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.911 -3.538 -2.304 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.651 -3.699 -2.439 1.00 0.00 H new ATOM 99 N GLY A 26 -1.758 -5.924 -3.061 1.00 0.00 N ATOM 100 CA GLY A 26 -1.536 -7.295 -3.612 1.00 0.00 C ATOM 101 C GLY A 26 -0.938 -7.182 -5.004 1.00 0.00 C ATOM 102 O GLY A 26 -1.391 -7.812 -5.940 1.00 0.00 O ATOM 0 H GLY A 26 -1.258 -5.725 -2.195 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.868 -7.858 -2.961 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.478 -7.841 -3.651 1.00 0.00 H new ATOM 106 N LEU A 27 0.059 -6.360 -5.161 1.00 0.00 N ATOM 107 CA LEU A 27 0.659 -6.184 -6.507 1.00 0.00 C ATOM 108 C LEU A 27 1.613 -7.334 -6.852 1.00 0.00 C ATOM 109 O LEU A 27 2.277 -7.892 -6.000 1.00 0.00 O ATOM 110 CB LEU A 27 1.364 -4.815 -6.460 1.00 0.00 C ATOM 111 CG LEU A 27 2.880 -4.972 -6.315 1.00 0.00 C ATOM 112 CD1 LEU A 27 3.529 -3.585 -6.345 1.00 0.00 C ATOM 113 CD2 LEU A 27 3.195 -5.657 -4.983 1.00 0.00 C ATOM 0 H LEU A 27 0.482 -5.805 -4.417 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.091 -6.206 -7.298 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.140 -4.257 -7.369 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.975 -4.232 -5.625 1.00 0.00 H new ATOM 0 HG LEU A 27 3.270 -5.578 -7.133 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.609 -3.687 -6.242 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.299 -3.096 -7.292 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.141 -2.984 -5.522 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.274 -5.770 -4.878 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.812 -5.050 -4.162 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.724 -6.639 -4.959 1.00 0.00 H new ATOM 125 N SER A 28 1.671 -7.689 -8.108 1.00 0.00 N ATOM 126 CA SER A 28 2.560 -8.804 -8.546 1.00 0.00 C ATOM 127 C SER A 28 3.896 -8.753 -7.808 1.00 0.00 C ATOM 128 O SER A 28 4.297 -7.730 -7.290 1.00 0.00 O ATOM 129 CB SER A 28 2.773 -8.572 -10.042 1.00 0.00 C ATOM 130 OG SER A 28 1.510 -8.450 -10.682 1.00 0.00 O ATOM 0 H SER A 28 1.135 -7.250 -8.856 1.00 0.00 H new ATOM 0 HA SER A 28 2.122 -9.780 -8.335 1.00 0.00 H new ATOM 0 HB2 SER A 28 3.363 -7.670 -10.202 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.334 -9.401 -10.474 1.00 0.00 H new ATOM 0 HG SER A 28 1.590 -8.727 -11.619 1.00 0.00 H new ATOM 136 N TRP A 29 4.591 -9.855 -7.764 1.00 0.00 N ATOM 137 CA TRP A 29 5.908 -9.882 -7.070 1.00 0.00 C ATOM 138 C TRP A 29 7.023 -9.584 -8.072 1.00 0.00 C ATOM 139 O TRP A 29 8.098 -9.147 -7.710 1.00 0.00 O ATOM 140 CB TRP A 29 6.039 -11.305 -6.525 1.00 0.00 C ATOM 141 CG TRP A 29 6.071 -12.275 -7.663 1.00 0.00 C ATOM 142 CD1 TRP A 29 4.984 -12.877 -8.200 1.00 0.00 C ATOM 143 CD2 TRP A 29 7.222 -12.766 -8.410 1.00 0.00 C ATOM 144 NE1 TRP A 29 5.395 -13.704 -9.230 1.00 0.00 N ATOM 145 CE2 TRP A 29 6.765 -13.670 -9.398 1.00 0.00 C ATOM 146 CE3 TRP A 29 8.604 -12.516 -8.328 1.00 0.00 C ATOM 147 CZ2 TRP A 29 7.648 -14.304 -10.273 1.00 0.00 C ATOM 148 CZ3 TRP A 29 9.495 -13.152 -9.207 1.00 0.00 C ATOM 149 CH2 TRP A 29 9.018 -14.046 -10.178 1.00 0.00 C ATOM 0 H TRP A 29 4.303 -10.741 -8.180 1.00 0.00 H new ATOM 0 HA TRP A 29 5.980 -9.138 -6.276 1.00 0.00 H new ATOM 0 HB2 TRP A 29 6.948 -11.396 -5.931 1.00 0.00 H new ATOM 0 HB3 TRP A 29 5.202 -11.531 -5.864 1.00 0.00 H new ATOM 0 HD1 TRP A 29 3.963 -12.735 -7.877 1.00 0.00 H new ATOM 0 HE1 TRP A 29 4.763 -14.270 -9.796 1.00 0.00 H new ATOM 0 HE3 TRP A 29 8.982 -11.830 -7.584 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 7.275 -14.990 -11.019 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 10.554 -12.952 -9.136 1.00 0.00 H new ATOM 0 HH2 TRP A 29 9.708 -14.534 -10.850 1.00 0.00 H new ATOM 160 N GLN A 30 6.776 -9.817 -9.333 1.00 0.00 N ATOM 161 CA GLN A 30 7.816 -9.548 -10.355 1.00 0.00 C ATOM 162 C GLN A 30 7.793 -8.077 -10.757 1.00 0.00 C ATOM 163 O GLN A 30 8.711 -7.567 -11.367 1.00 0.00 O ATOM 164 CB GLN A 30 7.454 -10.444 -11.545 1.00 0.00 C ATOM 165 CG GLN A 30 6.310 -9.814 -12.354 1.00 0.00 C ATOM 166 CD GLN A 30 6.796 -9.520 -13.775 1.00 0.00 C ATOM 167 OE1 GLN A 30 7.358 -10.378 -14.425 1.00 0.00 O ATOM 168 NE2 GLN A 30 6.602 -8.336 -14.288 1.00 0.00 N ATOM 0 H GLN A 30 5.896 -10.183 -9.696 1.00 0.00 H new ATOM 0 HA GLN A 30 8.820 -9.757 -9.986 1.00 0.00 H new ATOM 0 HB2 GLN A 30 8.327 -10.584 -12.183 1.00 0.00 H new ATOM 0 HB3 GLN A 30 7.158 -11.431 -11.190 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.455 -10.489 -12.382 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.974 -8.894 -11.875 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.130 -7.615 -13.742 1.00 0.00 H new ATOM 0 HE22 GLN A 30 6.922 -8.132 -15.235 1.00 0.00 H new ATOM 177 N THR A 31 6.735 -7.405 -10.427 1.00 0.00 N ATOM 178 CA THR A 31 6.614 -5.973 -10.790 1.00 0.00 C ATOM 179 C THR A 31 7.805 -5.182 -10.258 1.00 0.00 C ATOM 180 O THR A 31 8.740 -5.730 -9.710 1.00 0.00 O ATOM 181 CB THR A 31 5.323 -5.497 -10.121 1.00 0.00 C ATOM 182 OG1 THR A 31 4.967 -4.222 -10.641 1.00 0.00 O ATOM 183 CG2 THR A 31 5.536 -5.394 -8.609 1.00 0.00 C ATOM 0 H THR A 31 5.940 -7.789 -9.916 1.00 0.00 H new ATOM 0 HA THR A 31 6.595 -5.830 -11.870 1.00 0.00 H new ATOM 0 HB THR A 31 4.523 -6.209 -10.323 1.00 0.00 H new ATOM 0 HG1 THR A 31 4.139 -3.915 -10.216 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.615 -5.055 -8.134 1.00 0.00 H new ATOM 0 HG22 THR A 31 5.810 -6.372 -8.213 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.335 -4.682 -8.402 1.00 0.00 H new ATOM 191 N THR A 32 7.762 -3.893 -10.411 1.00 0.00 N ATOM 192 CA THR A 32 8.874 -3.038 -9.911 1.00 0.00 C ATOM 193 C THR A 32 8.386 -1.596 -9.788 1.00 0.00 C ATOM 194 O THR A 32 7.213 -1.317 -9.936 1.00 0.00 O ATOM 195 CB THR A 32 9.986 -3.165 -10.954 1.00 0.00 C ATOM 196 OG1 THR A 32 11.201 -2.672 -10.408 1.00 0.00 O ATOM 197 CG2 THR A 32 9.621 -2.360 -12.200 1.00 0.00 C ATOM 0 H THR A 32 7.000 -3.388 -10.864 1.00 0.00 H new ATOM 0 HA THR A 32 9.231 -3.340 -8.926 1.00 0.00 H new ATOM 0 HB THR A 32 10.107 -4.213 -11.228 1.00 0.00 H new ATOM 0 HG1 THR A 32 11.916 -2.754 -11.074 1.00 0.00 H new ATOM 0 HG21 THR A 32 10.416 -2.454 -12.940 1.00 0.00 H new ATOM 0 HG22 THR A 32 8.689 -2.740 -12.619 1.00 0.00 H new ATOM 0 HG23 THR A 32 9.497 -1.311 -11.932 1.00 0.00 H new ATOM 205 N GLN A 33 9.261 -0.679 -9.497 1.00 0.00 N ATOM 206 CA GLN A 33 8.820 0.730 -9.345 1.00 0.00 C ATOM 207 C GLN A 33 8.456 1.333 -10.700 1.00 0.00 C ATOM 208 O GLN A 33 7.296 1.511 -11.008 1.00 0.00 O ATOM 209 CB GLN A 33 9.999 1.476 -8.707 1.00 0.00 C ATOM 210 CG GLN A 33 10.676 0.587 -7.659 1.00 0.00 C ATOM 211 CD GLN A 33 11.451 1.463 -6.673 1.00 0.00 C ATOM 212 OE1 GLN A 33 12.660 1.553 -6.742 1.00 0.00 O ATOM 213 NE2 GLN A 33 10.799 2.117 -5.751 1.00 0.00 N ATOM 0 H GLN A 33 10.258 -0.843 -9.358 1.00 0.00 H new ATOM 0 HA GLN A 33 7.926 0.804 -8.725 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.719 1.760 -9.475 1.00 0.00 H new ATOM 0 HB3 GLN A 33 9.648 2.398 -8.242 1.00 0.00 H new ATOM 0 HG2 GLN A 33 9.928 -0.003 -7.129 1.00 0.00 H new ATOM 0 HG3 GLN A 33 11.351 -0.117 -8.145 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.783 2.041 -5.693 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.305 2.704 -5.088 1.00 0.00 H new ATOM 222 N GLU A 34 9.419 1.656 -11.517 1.00 0.00 N ATOM 223 CA GLU A 34 9.077 2.247 -12.833 1.00 0.00 C ATOM 224 C GLU A 34 8.021 1.403 -13.524 1.00 0.00 C ATOM 225 O GLU A 34 7.162 1.913 -14.209 1.00 0.00 O ATOM 226 CB GLU A 34 10.365 2.258 -13.635 1.00 0.00 C ATOM 227 CG GLU A 34 10.388 3.541 -14.448 1.00 0.00 C ATOM 228 CD GLU A 34 11.396 3.413 -15.591 1.00 0.00 C ATOM 229 OE1 GLU A 34 12.549 3.751 -15.380 1.00 0.00 O ATOM 230 OE2 GLU A 34 10.998 2.979 -16.660 1.00 0.00 O ATOM 0 H GLU A 34 10.415 1.537 -11.331 1.00 0.00 H new ATOM 0 HA GLU A 34 8.669 3.253 -12.731 1.00 0.00 H new ATOM 0 HB2 GLU A 34 11.229 2.209 -12.973 1.00 0.00 H new ATOM 0 HB3 GLU A 34 10.416 1.388 -14.290 1.00 0.00 H new ATOM 0 HG2 GLU A 34 9.395 3.746 -14.848 1.00 0.00 H new ATOM 0 HG3 GLU A 34 10.654 4.383 -13.809 1.00 0.00 H new ATOM 237 N GLY A 35 8.056 0.122 -13.337 1.00 0.00 N ATOM 238 CA GLY A 35 7.019 -0.722 -13.974 1.00 0.00 C ATOM 239 C GLY A 35 5.671 -0.269 -13.428 1.00 0.00 C ATOM 240 O GLY A 35 4.660 -0.317 -14.101 1.00 0.00 O ATOM 0 H GLY A 35 8.749 -0.375 -12.777 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.050 -0.616 -15.058 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.190 -1.775 -13.751 1.00 0.00 H new ATOM 244 N LEU A 36 5.652 0.213 -12.216 1.00 0.00 N ATOM 245 CA LEU A 36 4.390 0.703 -11.649 1.00 0.00 C ATOM 246 C LEU A 36 4.182 2.135 -12.154 1.00 0.00 C ATOM 247 O LEU A 36 3.086 2.534 -12.494 1.00 0.00 O ATOM 248 CB LEU A 36 4.616 0.628 -10.136 1.00 0.00 C ATOM 249 CG LEU A 36 4.097 1.886 -9.455 1.00 0.00 C ATOM 250 CD1 LEU A 36 2.635 2.101 -9.842 1.00 0.00 C ATOM 251 CD2 LEU A 36 4.216 1.712 -7.945 1.00 0.00 C ATOM 0 H LEU A 36 6.463 0.284 -11.602 1.00 0.00 H new ATOM 0 HA LEU A 36 3.499 0.139 -11.927 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.109 -0.247 -9.730 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.679 0.507 -9.927 1.00 0.00 H new ATOM 0 HG LEU A 36 4.680 2.752 -9.769 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.259 3.001 -9.356 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.558 2.213 -10.923 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.044 1.243 -9.523 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.847 2.608 -7.445 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.626 0.852 -7.630 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.261 1.552 -7.678 1.00 0.00 H new ATOM 263 N ARG A 37 5.239 2.902 -12.230 1.00 0.00 N ATOM 264 CA ARG A 37 5.102 4.286 -12.740 1.00 0.00 C ATOM 265 C ARG A 37 4.624 4.217 -14.172 1.00 0.00 C ATOM 266 O ARG A 37 3.982 5.108 -14.689 1.00 0.00 O ATOM 267 CB ARG A 37 6.503 4.891 -12.680 1.00 0.00 C ATOM 268 CG ARG A 37 7.158 4.538 -11.348 1.00 0.00 C ATOM 269 CD ARG A 37 8.286 5.525 -11.059 1.00 0.00 C ATOM 270 NE ARG A 37 9.288 4.745 -10.281 1.00 0.00 N ATOM 271 CZ ARG A 37 10.462 5.257 -10.027 1.00 0.00 C ATOM 272 NH1 ARG A 37 10.562 6.494 -9.625 1.00 0.00 N ATOM 273 NH2 ARG A 37 11.536 4.532 -10.177 1.00 0.00 N ATOM 0 H ARG A 37 6.183 2.626 -11.961 1.00 0.00 H new ATOM 0 HA ARG A 37 4.394 4.882 -12.164 1.00 0.00 H new ATOM 0 HB2 ARG A 37 7.108 4.515 -13.505 1.00 0.00 H new ATOM 0 HB3 ARG A 37 6.447 5.974 -12.794 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.419 4.569 -10.547 1.00 0.00 H new ATOM 0 HG3 ARG A 37 7.549 3.521 -11.381 1.00 0.00 H new ATOM 0 HD2 ARG A 37 8.717 5.913 -11.982 1.00 0.00 H new ATOM 0 HD3 ARG A 37 7.925 6.382 -10.491 1.00 0.00 H new ATOM 0 HE ARG A 37 9.057 3.810 -9.946 1.00 0.00 H new ATOM 0 HH11 ARG A 37 9.723 7.062 -9.509 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.479 6.893 -9.427 1.00 0.00 H new ATOM 0 HH21 ARG A 37 11.459 3.565 -10.493 1.00 0.00 H new ATOM 0 HH22 ARG A 37 12.453 4.932 -9.979 1.00 0.00 H new ATOM 287 N GLU A 38 4.946 3.143 -14.805 1.00 0.00 N ATOM 288 CA GLU A 38 4.540 2.940 -16.205 1.00 0.00 C ATOM 289 C GLU A 38 3.132 2.340 -16.237 1.00 0.00 C ATOM 290 O GLU A 38 2.432 2.424 -17.227 1.00 0.00 O ATOM 291 CB GLU A 38 5.606 1.988 -16.786 1.00 0.00 C ATOM 292 CG GLU A 38 5.133 0.533 -16.742 1.00 0.00 C ATOM 293 CD GLU A 38 4.575 0.137 -18.111 1.00 0.00 C ATOM 294 OE1 GLU A 38 5.298 0.270 -19.084 1.00 0.00 O ATOM 295 OE2 GLU A 38 3.434 -0.293 -18.162 1.00 0.00 O ATOM 0 H GLU A 38 5.487 2.378 -14.402 1.00 0.00 H new ATOM 0 HA GLU A 38 4.490 3.859 -16.789 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.827 2.270 -17.815 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.533 2.089 -16.222 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.961 -0.122 -16.472 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.367 0.411 -15.976 1.00 0.00 H new ATOM 302 N TYR A 39 2.712 1.730 -15.155 1.00 0.00 N ATOM 303 CA TYR A 39 1.356 1.127 -15.132 1.00 0.00 C ATOM 304 C TYR A 39 0.295 2.186 -14.832 1.00 0.00 C ATOM 305 O TYR A 39 -0.763 2.211 -15.429 1.00 0.00 O ATOM 306 CB TYR A 39 1.388 0.091 -14.014 1.00 0.00 C ATOM 307 CG TYR A 39 0.042 -0.589 -13.949 1.00 0.00 C ATOM 308 CD1 TYR A 39 -1.072 0.111 -13.467 1.00 0.00 C ATOM 309 CD2 TYR A 39 -0.097 -1.912 -14.383 1.00 0.00 C ATOM 310 CE1 TYR A 39 -2.324 -0.514 -13.417 1.00 0.00 C ATOM 311 CE2 TYR A 39 -1.349 -2.537 -14.335 1.00 0.00 C ATOM 312 CZ TYR A 39 -2.462 -1.839 -13.852 1.00 0.00 C ATOM 313 OH TYR A 39 -3.697 -2.455 -13.804 1.00 0.00 O ATOM 0 H TYR A 39 3.251 1.627 -14.295 1.00 0.00 H new ATOM 0 HA TYR A 39 1.102 0.685 -16.095 1.00 0.00 H new ATOM 0 HB2 TYR A 39 2.173 -0.642 -14.200 1.00 0.00 H new ATOM 0 HB3 TYR A 39 1.617 0.569 -13.062 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -0.965 1.133 -13.134 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.762 -2.451 -14.755 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -3.182 0.025 -13.044 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -1.456 -3.558 -14.671 1.00 0.00 H new ATOM 0 HH TYR A 39 -3.619 -3.371 -14.143 1.00 0.00 H new ATOM 323 N PHE A 40 0.575 3.060 -13.911 1.00 0.00 N ATOM 324 CA PHE A 40 -0.406 4.122 -13.559 1.00 0.00 C ATOM 325 C PHE A 40 0.002 5.421 -14.248 1.00 0.00 C ATOM 326 O PHE A 40 -0.821 6.256 -14.570 1.00 0.00 O ATOM 327 CB PHE A 40 -0.322 4.254 -12.038 1.00 0.00 C ATOM 328 CG PHE A 40 -1.158 3.171 -11.395 1.00 0.00 C ATOM 329 CD1 PHE A 40 -2.553 3.284 -11.379 1.00 0.00 C ATOM 330 CD2 PHE A 40 -0.541 2.051 -10.818 1.00 0.00 C ATOM 331 CE1 PHE A 40 -3.329 2.283 -10.789 1.00 0.00 C ATOM 332 CE2 PHE A 40 -1.320 1.047 -10.227 1.00 0.00 C ATOM 333 CZ PHE A 40 -2.714 1.164 -10.214 1.00 0.00 C ATOM 0 H PHE A 40 1.447 3.086 -13.382 1.00 0.00 H new ATOM 0 HA PHE A 40 -1.423 3.890 -13.877 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.715 4.171 -11.711 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -0.677 5.236 -11.727 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -3.030 4.145 -11.823 1.00 0.00 H new ATOM 0 HD2 PHE A 40 0.535 1.962 -10.829 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -4.405 2.372 -10.776 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -0.845 0.185 -9.783 1.00 0.00 H new ATOM 0 HZ PHE A 40 -3.316 0.391 -9.760 1.00 0.00 H new ATOM 343 N GLY A 41 1.271 5.579 -14.501 1.00 0.00 N ATOM 344 CA GLY A 41 1.747 6.802 -15.199 1.00 0.00 C ATOM 345 C GLY A 41 1.218 6.776 -16.633 1.00 0.00 C ATOM 346 O GLY A 41 1.321 7.740 -17.365 1.00 0.00 O ATOM 0 H GLY A 41 2.000 4.911 -14.253 1.00 0.00 H new ATOM 0 HA2 GLY A 41 1.396 7.695 -14.681 1.00 0.00 H new ATOM 0 HA3 GLY A 41 2.836 6.840 -15.197 1.00 0.00 H new ATOM 350 N GLN A 42 0.651 5.670 -17.037 1.00 0.00 N ATOM 351 CA GLN A 42 0.111 5.563 -18.415 1.00 0.00 C ATOM 352 C GLN A 42 -1.050 6.540 -18.598 1.00 0.00 C ATOM 353 O GLN A 42 -1.109 7.280 -19.560 1.00 0.00 O ATOM 354 CB GLN A 42 -0.379 4.120 -18.535 1.00 0.00 C ATOM 355 CG GLN A 42 -1.077 3.923 -19.881 1.00 0.00 C ATOM 356 CD GLN A 42 -1.395 2.439 -20.079 1.00 0.00 C ATOM 357 OE1 GLN A 42 -2.497 2.085 -20.447 1.00 0.00 O ATOM 358 NE2 GLN A 42 -0.467 1.551 -19.848 1.00 0.00 N ATOM 0 H GLN A 42 0.540 4.833 -16.464 1.00 0.00 H new ATOM 0 HA GLN A 42 0.855 5.805 -19.174 1.00 0.00 H new ATOM 0 HB2 GLN A 42 0.462 3.432 -18.446 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -1.066 3.890 -17.721 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -1.995 4.510 -19.916 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -0.439 4.280 -20.689 1.00 0.00 H new ATOM 0 HE21 GLN A 42 0.458 1.849 -19.539 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -0.667 0.559 -19.977 1.00 0.00 H new ATOM 367 N PHE A 43 -1.973 6.549 -17.676 1.00 0.00 N ATOM 368 CA PHE A 43 -3.129 7.482 -17.795 1.00 0.00 C ATOM 369 C PHE A 43 -3.021 8.595 -16.750 1.00 0.00 C ATOM 370 O PHE A 43 -3.912 9.407 -16.603 1.00 0.00 O ATOM 371 CB PHE A 43 -4.381 6.631 -17.555 1.00 0.00 C ATOM 372 CG PHE A 43 -4.152 5.655 -16.424 1.00 0.00 C ATOM 373 CD1 PHE A 43 -4.192 6.097 -15.095 1.00 0.00 C ATOM 374 CD2 PHE A 43 -3.915 4.304 -16.704 1.00 0.00 C ATOM 375 CE1 PHE A 43 -3.994 5.186 -14.049 1.00 0.00 C ATOM 376 CE2 PHE A 43 -3.720 3.394 -15.658 1.00 0.00 C ATOM 377 CZ PHE A 43 -3.758 3.835 -14.330 1.00 0.00 C ATOM 0 H PHE A 43 -1.977 5.953 -16.848 1.00 0.00 H new ATOM 0 HA PHE A 43 -3.160 7.965 -18.772 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -5.227 7.277 -17.319 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -4.638 6.088 -18.465 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -4.375 7.139 -14.877 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -3.883 3.963 -17.728 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -4.023 5.527 -13.025 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -3.540 2.352 -15.876 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.605 3.134 -13.523 1.00 0.00 H new ATOM 387 N GLY A 44 -1.936 8.642 -16.026 1.00 0.00 N ATOM 388 CA GLY A 44 -1.778 9.710 -14.996 1.00 0.00 C ATOM 389 C GLY A 44 -0.306 9.825 -14.596 1.00 0.00 C ATOM 390 O GLY A 44 0.179 9.072 -13.778 1.00 0.00 O ATOM 0 H GLY A 44 -1.155 7.991 -16.102 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -2.134 10.663 -15.388 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -2.386 9.478 -14.121 1.00 0.00 H new ATOM 394 N GLU A 45 0.405 10.761 -15.168 1.00 0.00 N ATOM 395 CA GLU A 45 1.851 10.930 -14.830 1.00 0.00 C ATOM 396 C GLU A 45 2.088 10.707 -13.333 1.00 0.00 C ATOM 397 O GLU A 45 1.483 11.345 -12.495 1.00 0.00 O ATOM 398 CB GLU A 45 2.180 12.373 -15.215 1.00 0.00 C ATOM 399 CG GLU A 45 1.078 13.304 -14.707 1.00 0.00 C ATOM 400 CD GLU A 45 1.688 14.655 -14.325 1.00 0.00 C ATOM 401 OE1 GLU A 45 1.853 15.479 -15.211 1.00 0.00 O ATOM 402 OE2 GLU A 45 1.979 14.843 -13.156 1.00 0.00 O ATOM 0 H GLU A 45 0.045 11.420 -15.859 1.00 0.00 H new ATOM 0 HA GLU A 45 2.479 10.210 -15.355 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.140 12.664 -14.789 1.00 0.00 H new ATOM 0 HB3 GLU A 45 2.272 12.459 -16.298 1.00 0.00 H new ATOM 0 HG2 GLU A 45 0.319 13.440 -15.477 1.00 0.00 H new ATOM 0 HG3 GLU A 45 0.581 12.860 -13.844 1.00 0.00 H new ATOM 409 N VAL A 46 2.966 9.800 -12.995 1.00 0.00 N ATOM 410 CA VAL A 46 3.246 9.522 -11.555 1.00 0.00 C ATOM 411 C VAL A 46 4.379 10.414 -11.041 1.00 0.00 C ATOM 412 O VAL A 46 5.418 10.534 -11.659 1.00 0.00 O ATOM 413 CB VAL A 46 3.666 8.054 -11.519 1.00 0.00 C ATOM 414 CG1 VAL A 46 3.912 7.623 -10.073 1.00 0.00 C ATOM 415 CG2 VAL A 46 2.555 7.195 -12.124 1.00 0.00 C ATOM 0 H VAL A 46 3.503 9.238 -13.656 1.00 0.00 H new ATOM 0 HA VAL A 46 2.381 9.723 -10.923 1.00 0.00 H new ATOM 0 HB VAL A 46 4.583 7.926 -12.094 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.211 6.575 -10.052 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.703 8.235 -9.640 1.00 0.00 H new ATOM 0 HG13 VAL A 46 2.997 7.751 -9.495 1.00 0.00 H new ATOM 0 HG21 VAL A 46 2.852 6.146 -12.100 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.639 7.326 -11.548 1.00 0.00 H new ATOM 0 HG23 VAL A 46 2.381 7.499 -13.156 1.00 0.00 H new ATOM 425 N LYS A 47 4.186 11.035 -9.908 1.00 0.00 N ATOM 426 CA LYS A 47 5.249 11.913 -9.344 1.00 0.00 C ATOM 427 C LYS A 47 6.041 11.158 -8.275 1.00 0.00 C ATOM 428 O LYS A 47 7.119 11.562 -7.886 1.00 0.00 O ATOM 429 CB LYS A 47 4.505 13.097 -8.726 1.00 0.00 C ATOM 430 CG LYS A 47 5.511 14.173 -8.306 1.00 0.00 C ATOM 431 CD LYS A 47 5.194 14.640 -6.884 1.00 0.00 C ATOM 432 CE LYS A 47 4.152 15.759 -6.934 1.00 0.00 C ATOM 433 NZ LYS A 47 4.339 16.517 -5.665 1.00 0.00 N ATOM 0 H LYS A 47 3.336 10.971 -9.348 1.00 0.00 H new ATOM 0 HA LYS A 47 5.963 12.236 -10.102 1.00 0.00 H new ATOM 0 HB2 LYS A 47 3.796 13.508 -9.444 1.00 0.00 H new ATOM 0 HB3 LYS A 47 3.929 12.766 -7.862 1.00 0.00 H new ATOM 0 HG2 LYS A 47 6.525 13.776 -8.352 1.00 0.00 H new ATOM 0 HG3 LYS A 47 5.467 15.016 -8.995 1.00 0.00 H new ATOM 0 HD2 LYS A 47 4.819 13.806 -6.291 1.00 0.00 H new ATOM 0 HD3 LYS A 47 6.101 14.995 -6.396 1.00 0.00 H new ATOM 0 HE2 LYS A 47 4.303 16.400 -7.803 1.00 0.00 H new ATOM 0 HE3 LYS A 47 3.142 15.355 -7.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 3.658 17.302 -5.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 4.183 15.883 -4.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 5.307 16.896 -5.626 1.00 0.00 H new ATOM 447 N GLU A 48 5.515 10.062 -7.794 1.00 0.00 N ATOM 448 CA GLU A 48 6.248 9.287 -6.749 1.00 0.00 C ATOM 449 C GLU A 48 5.587 7.924 -6.515 1.00 0.00 C ATOM 450 O GLU A 48 4.380 7.791 -6.543 1.00 0.00 O ATOM 451 CB GLU A 48 6.162 10.142 -5.487 1.00 0.00 C ATOM 452 CG GLU A 48 7.454 9.988 -4.681 1.00 0.00 C ATOM 453 CD GLU A 48 7.627 11.195 -3.757 1.00 0.00 C ATOM 454 OE1 GLU A 48 8.229 12.164 -4.187 1.00 0.00 O ATOM 455 OE2 GLU A 48 7.156 11.128 -2.633 1.00 0.00 O ATOM 0 H GLU A 48 4.616 9.672 -8.077 1.00 0.00 H new ATOM 0 HA GLU A 48 7.278 9.087 -7.043 1.00 0.00 H new ATOM 0 HB2 GLU A 48 6.008 11.188 -5.753 1.00 0.00 H new ATOM 0 HB3 GLU A 48 5.306 9.837 -4.885 1.00 0.00 H new ATOM 0 HG2 GLU A 48 7.422 9.070 -4.095 1.00 0.00 H new ATOM 0 HG3 GLU A 48 8.307 9.907 -5.354 1.00 0.00 H new ATOM 462 N CYS A 49 6.379 6.914 -6.275 1.00 0.00 N ATOM 463 CA CYS A 49 5.818 5.553 -6.027 1.00 0.00 C ATOM 464 C CYS A 49 6.755 4.759 -5.110 1.00 0.00 C ATOM 465 O CYS A 49 7.898 5.125 -4.917 1.00 0.00 O ATOM 466 CB CYS A 49 5.736 4.902 -7.407 1.00 0.00 C ATOM 467 SG CYS A 49 7.332 5.066 -8.244 1.00 0.00 S ATOM 0 H CYS A 49 7.397 6.973 -6.240 1.00 0.00 H new ATOM 0 HA CYS A 49 4.845 5.587 -5.536 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.470 3.849 -7.310 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.952 5.375 -7.999 1.00 0.00 H new ATOM 0 HG CYS A 49 7.625 6.326 -8.377 1.00 0.00 H new ATOM 473 N LEU A 50 6.290 3.677 -4.543 1.00 0.00 N ATOM 474 CA LEU A 50 7.176 2.879 -3.647 1.00 0.00 C ATOM 475 C LEU A 50 6.786 1.390 -3.678 1.00 0.00 C ATOM 476 O LEU A 50 5.644 1.032 -3.504 1.00 0.00 O ATOM 477 CB LEU A 50 6.999 3.523 -2.257 1.00 0.00 C ATOM 478 CG LEU A 50 6.254 2.603 -1.281 1.00 0.00 C ATOM 479 CD1 LEU A 50 7.214 1.545 -0.741 1.00 0.00 C ATOM 480 CD2 LEU A 50 5.719 3.447 -0.124 1.00 0.00 C ATOM 0 H LEU A 50 5.344 3.314 -4.660 1.00 0.00 H new ATOM 0 HA LEU A 50 8.222 2.895 -3.952 1.00 0.00 H new ATOM 0 HB2 LEU A 50 7.978 3.769 -1.846 1.00 0.00 H new ATOM 0 HB3 LEU A 50 6.451 4.460 -2.360 1.00 0.00 H new ATOM 0 HG LEU A 50 5.429 2.108 -1.793 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.683 0.892 -0.048 1.00 0.00 H new ATOM 0 HD12 LEU A 50 7.606 0.954 -1.568 1.00 0.00 H new ATOM 0 HD13 LEU A 50 8.038 2.033 -0.221 1.00 0.00 H new ATOM 0 HD21 LEU A 50 5.187 2.806 0.578 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.550 3.933 0.387 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.038 4.205 -0.511 1.00 0.00 H new ATOM 492 N VAL A 51 7.729 0.518 -3.907 1.00 0.00 N ATOM 493 CA VAL A 51 7.395 -0.938 -3.952 1.00 0.00 C ATOM 494 C VAL A 51 7.846 -1.626 -2.660 1.00 0.00 C ATOM 495 O VAL A 51 8.928 -1.387 -2.164 1.00 0.00 O ATOM 496 CB VAL A 51 8.162 -1.489 -5.152 1.00 0.00 C ATOM 497 CG1 VAL A 51 8.024 -3.012 -5.196 1.00 0.00 C ATOM 498 CG2 VAL A 51 7.582 -0.893 -6.435 1.00 0.00 C ATOM 0 H VAL A 51 8.711 0.746 -4.064 1.00 0.00 H new ATOM 0 HA VAL A 51 6.323 -1.111 -4.044 1.00 0.00 H new ATOM 0 HB VAL A 51 9.215 -1.224 -5.063 1.00 0.00 H new ATOM 0 HG11 VAL A 51 8.572 -3.402 -6.053 1.00 0.00 H new ATOM 0 HG12 VAL A 51 8.430 -3.441 -4.280 1.00 0.00 H new ATOM 0 HG13 VAL A 51 6.971 -3.279 -5.286 1.00 0.00 H new ATOM 0 HG21 VAL A 51 8.126 -1.283 -7.295 1.00 0.00 H new ATOM 0 HG22 VAL A 51 6.529 -1.163 -6.518 1.00 0.00 H new ATOM 0 HG23 VAL A 51 7.677 0.193 -6.407 1.00 0.00 H new ATOM 508 N MET A 52 7.016 -2.467 -2.103 1.00 0.00 N ATOM 509 CA MET A 52 7.386 -3.153 -0.841 1.00 0.00 C ATOM 510 C MET A 52 6.878 -4.603 -0.864 1.00 0.00 C ATOM 511 O MET A 52 5.940 -4.932 -1.565 1.00 0.00 O ATOM 512 CB MET A 52 6.675 -2.319 0.231 1.00 0.00 C ATOM 513 CG MET A 52 6.275 -3.189 1.420 1.00 0.00 C ATOM 514 SD MET A 52 7.748 -3.642 2.369 1.00 0.00 S ATOM 515 CE MET A 52 7.317 -2.758 3.888 1.00 0.00 C ATOM 0 H MET A 52 6.096 -2.706 -2.472 1.00 0.00 H new ATOM 0 HA MET A 52 8.460 -3.218 -0.670 1.00 0.00 H new ATOM 0 HB2 MET A 52 7.331 -1.516 0.567 1.00 0.00 H new ATOM 0 HB3 MET A 52 5.789 -1.850 -0.196 1.00 0.00 H new ATOM 0 HG2 MET A 52 5.572 -2.651 2.056 1.00 0.00 H new ATOM 0 HG3 MET A 52 5.766 -4.087 1.071 1.00 0.00 H new ATOM 0 HE1 MET A 52 8.104 -2.902 4.629 1.00 0.00 H new ATOM 0 HE2 MET A 52 7.212 -1.695 3.673 1.00 0.00 H new ATOM 0 HE3 MET A 52 6.376 -3.144 4.279 1.00 0.00 H new ATOM 689 N GLY A 62 3.687 -7.677 -2.347 1.00 0.00 N ATOM 690 CA GLY A 62 2.925 -7.001 -1.271 1.00 0.00 C ATOM 691 C GLY A 62 2.090 -5.889 -1.896 1.00 0.00 C ATOM 692 O GLY A 62 0.884 -5.991 -2.021 1.00 0.00 O ATOM 0 HA2 GLY A 62 2.281 -7.715 -0.757 1.00 0.00 H new ATOM 0 HA3 GLY A 62 3.606 -6.590 -0.525 1.00 0.00 H new ATOM 696 N PHE A 63 2.721 -4.826 -2.302 1.00 0.00 N ATOM 697 CA PHE A 63 1.947 -3.713 -2.920 1.00 0.00 C ATOM 698 C PHE A 63 2.879 -2.638 -3.473 1.00 0.00 C ATOM 699 O PHE A 63 4.085 -2.778 -3.475 1.00 0.00 O ATOM 700 CB PHE A 63 1.096 -3.135 -1.785 1.00 0.00 C ATOM 701 CG PHE A 63 1.879 -3.139 -0.490 1.00 0.00 C ATOM 702 CD1 PHE A 63 2.876 -2.182 -0.270 1.00 0.00 C ATOM 703 CD2 PHE A 63 1.603 -4.101 0.489 1.00 0.00 C ATOM 704 CE1 PHE A 63 3.597 -2.187 0.931 1.00 0.00 C ATOM 705 CE2 PHE A 63 2.325 -4.107 1.688 1.00 0.00 C ATOM 706 CZ PHE A 63 3.321 -3.149 1.909 1.00 0.00 C ATOM 0 H PHE A 63 3.728 -4.678 -2.235 1.00 0.00 H new ATOM 0 HA PHE A 63 1.342 -4.065 -3.755 1.00 0.00 H new ATOM 0 HB2 PHE A 63 0.791 -2.118 -2.031 1.00 0.00 H new ATOM 0 HB3 PHE A 63 0.185 -3.722 -1.669 1.00 0.00 H new ATOM 0 HD1 PHE A 63 3.089 -1.440 -1.025 1.00 0.00 H new ATOM 0 HD2 PHE A 63 0.833 -4.839 0.319 1.00 0.00 H new ATOM 0 HE1 PHE A 63 4.366 -1.448 1.102 1.00 0.00 H new ATOM 0 HE2 PHE A 63 2.114 -4.851 2.442 1.00 0.00 H new ATOM 0 HZ PHE A 63 3.877 -3.152 2.835 1.00 0.00 H new ATOM 716 N GLY A 64 2.316 -1.558 -3.940 1.00 0.00 N ATOM 717 CA GLY A 64 3.147 -0.457 -4.493 1.00 0.00 C ATOM 718 C GLY A 64 2.430 0.875 -4.269 1.00 0.00 C ATOM 719 O GLY A 64 1.306 1.066 -4.685 1.00 0.00 O ATOM 0 H GLY A 64 1.310 -1.392 -3.961 1.00 0.00 H new ATOM 0 HA2 GLY A 64 4.124 -0.444 -4.009 1.00 0.00 H new ATOM 0 HA3 GLY A 64 3.321 -0.616 -5.557 1.00 0.00 H new ATOM 723 N PHE A 65 3.076 1.798 -3.616 1.00 0.00 N ATOM 724 CA PHE A 65 2.442 3.119 -3.362 1.00 0.00 C ATOM 725 C PHE A 65 2.634 4.021 -4.576 1.00 0.00 C ATOM 726 O PHE A 65 3.615 3.923 -5.286 1.00 0.00 O ATOM 727 CB PHE A 65 3.193 3.689 -2.163 1.00 0.00 C ATOM 728 CG PHE A 65 2.566 3.194 -0.881 1.00 0.00 C ATOM 729 CD1 PHE A 65 1.350 3.731 -0.429 1.00 0.00 C ATOM 730 CD2 PHE A 65 3.210 2.199 -0.136 1.00 0.00 C ATOM 731 CE1 PHE A 65 0.786 3.270 0.767 1.00 0.00 C ATOM 732 CE2 PHE A 65 2.648 1.744 1.058 1.00 0.00 C ATOM 733 CZ PHE A 65 1.438 2.278 1.508 1.00 0.00 C ATOM 0 H PHE A 65 4.021 1.693 -3.246 1.00 0.00 H new ATOM 0 HA PHE A 65 1.371 3.040 -3.176 1.00 0.00 H new ATOM 0 HB2 PHE A 65 4.241 3.391 -2.204 1.00 0.00 H new ATOM 0 HB3 PHE A 65 3.170 4.778 -2.193 1.00 0.00 H new ATOM 0 HD1 PHE A 65 0.851 4.498 -1.002 1.00 0.00 H new ATOM 0 HD2 PHE A 65 4.143 1.783 -0.486 1.00 0.00 H new ATOM 0 HE1 PHE A 65 -0.150 3.679 1.117 1.00 0.00 H new ATOM 0 HE2 PHE A 65 3.148 0.979 1.634 1.00 0.00 H new ATOM 0 HZ PHE A 65 1.004 1.924 2.431 1.00 0.00 H new ATOM 743 N VAL A 66 1.707 4.898 -4.822 1.00 0.00 N ATOM 744 CA VAL A 66 1.841 5.801 -5.994 1.00 0.00 C ATOM 745 C VAL A 66 1.223 7.160 -5.668 1.00 0.00 C ATOM 746 O VAL A 66 0.452 7.294 -4.739 1.00 0.00 O ATOM 747 CB VAL A 66 1.072 5.102 -7.115 1.00 0.00 C ATOM 748 CG1 VAL A 66 1.466 5.712 -8.461 1.00 0.00 C ATOM 749 CG2 VAL A 66 1.417 3.608 -7.111 1.00 0.00 C ATOM 0 H VAL A 66 0.863 5.029 -4.264 1.00 0.00 H new ATOM 0 HA VAL A 66 2.879 5.984 -6.274 1.00 0.00 H new ATOM 0 HB VAL A 66 0.001 5.230 -6.958 1.00 0.00 H new ATOM 0 HG11 VAL A 66 0.918 5.214 -9.261 1.00 0.00 H new ATOM 0 HG12 VAL A 66 1.225 6.775 -8.463 1.00 0.00 H new ATOM 0 HG13 VAL A 66 2.537 5.583 -8.620 1.00 0.00 H new ATOM 0 HG21 VAL A 66 0.870 3.106 -7.909 1.00 0.00 H new ATOM 0 HG22 VAL A 66 2.488 3.481 -7.269 1.00 0.00 H new ATOM 0 HG23 VAL A 66 1.138 3.173 -6.151 1.00 0.00 H new ATOM 759 N THR A 67 1.558 8.170 -6.417 1.00 0.00 N ATOM 760 CA THR A 67 0.991 9.518 -6.138 1.00 0.00 C ATOM 761 C THR A 67 0.868 10.318 -7.434 1.00 0.00 C ATOM 762 O THR A 67 1.128 11.505 -7.466 1.00 0.00 O ATOM 763 CB THR A 67 1.995 10.180 -5.193 1.00 0.00 C ATOM 764 OG1 THR A 67 2.522 9.204 -4.305 1.00 0.00 O ATOM 765 CG2 THR A 67 1.296 11.280 -4.393 1.00 0.00 C ATOM 0 H THR A 67 2.199 8.122 -7.209 1.00 0.00 H new ATOM 0 HA THR A 67 -0.007 9.465 -5.702 1.00 0.00 H new ATOM 0 HB THR A 67 2.807 10.618 -5.773 1.00 0.00 H new ATOM 0 HG1 THR A 67 3.167 9.627 -3.700 1.00 0.00 H new ATOM 0 HG21 THR A 67 2.012 11.751 -3.720 1.00 0.00 H new ATOM 0 HG22 THR A 67 0.894 12.028 -5.077 1.00 0.00 H new ATOM 0 HG23 THR A 67 0.483 10.846 -3.811 1.00 0.00 H new ATOM 773 N PHE A 68 0.475 9.685 -8.503 1.00 0.00 N ATOM 774 CA PHE A 68 0.342 10.427 -9.787 1.00 0.00 C ATOM 775 C PHE A 68 -0.802 11.441 -9.686 1.00 0.00 C ATOM 776 O PHE A 68 -1.811 11.191 -9.056 1.00 0.00 O ATOM 777 CB PHE A 68 0.063 9.353 -10.851 1.00 0.00 C ATOM 778 CG PHE A 68 -1.411 9.019 -10.922 1.00 0.00 C ATOM 779 CD1 PHE A 68 -2.320 9.946 -11.449 1.00 0.00 C ATOM 780 CD2 PHE A 68 -1.866 7.774 -10.472 1.00 0.00 C ATOM 781 CE1 PHE A 68 -3.680 9.630 -11.522 1.00 0.00 C ATOM 782 CE2 PHE A 68 -3.227 7.457 -10.544 1.00 0.00 C ATOM 783 CZ PHE A 68 -4.134 8.386 -11.069 1.00 0.00 C ATOM 0 H PHE A 68 0.242 8.693 -8.544 1.00 0.00 H new ATOM 0 HA PHE A 68 1.236 10.997 -10.039 1.00 0.00 H new ATOM 0 HB2 PHE A 68 0.406 9.705 -11.824 1.00 0.00 H new ATOM 0 HB3 PHE A 68 0.631 8.452 -10.619 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -1.970 10.906 -11.799 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -1.166 7.057 -10.069 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -4.380 10.345 -11.928 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -3.578 6.497 -10.195 1.00 0.00 H new ATOM 0 HZ PHE A 68 -5.185 8.142 -11.124 1.00 0.00 H new ATOM 839 N ALA A 72 -8.447 12.833 -15.084 1.00 0.00 N ATOM 840 CA ALA A 72 -9.192 11.541 -15.125 1.00 0.00 C ATOM 841 C ALA A 72 -8.281 10.378 -14.715 1.00 0.00 C ATOM 842 O ALA A 72 -8.684 9.232 -14.721 1.00 0.00 O ATOM 843 CB ALA A 72 -9.627 11.386 -16.581 1.00 0.00 C ATOM 0 HA ALA A 72 -10.037 11.535 -14.437 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -10.184 10.456 -16.697 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -10.261 12.226 -16.863 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -8.747 11.365 -17.223 1.00 0.00 H new ATOM 849 N GLY A 73 -7.058 10.662 -14.362 1.00 0.00 N ATOM 850 CA GLY A 73 -6.130 9.567 -13.959 1.00 0.00 C ATOM 851 C GLY A 73 -6.809 8.674 -12.919 1.00 0.00 C ATOM 852 O GLY A 73 -6.944 7.481 -13.105 1.00 0.00 O ATOM 0 H GLY A 73 -6.661 11.601 -14.335 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -5.848 8.977 -14.831 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -5.212 9.988 -13.548 1.00 0.00 H new ATOM 856 N VAL A 74 -7.237 9.241 -11.824 1.00 0.00 N ATOM 857 CA VAL A 74 -7.906 8.424 -10.771 1.00 0.00 C ATOM 858 C VAL A 74 -8.968 7.514 -11.398 1.00 0.00 C ATOM 859 O VAL A 74 -9.080 6.351 -11.062 1.00 0.00 O ATOM 860 CB VAL A 74 -8.551 9.444 -9.832 1.00 0.00 C ATOM 861 CG1 VAL A 74 -9.221 8.718 -8.664 1.00 0.00 C ATOM 862 CG2 VAL A 74 -7.475 10.389 -9.294 1.00 0.00 C ATOM 0 H VAL A 74 -7.152 10.235 -11.613 1.00 0.00 H new ATOM 0 HA VAL A 74 -7.208 7.773 -10.246 1.00 0.00 H new ATOM 0 HB VAL A 74 -9.301 10.016 -10.379 1.00 0.00 H new ATOM 0 HG11 VAL A 74 -9.680 9.448 -7.997 1.00 0.00 H new ATOM 0 HG12 VAL A 74 -9.987 8.044 -9.046 1.00 0.00 H new ATOM 0 HG13 VAL A 74 -8.474 8.144 -8.116 1.00 0.00 H new ATOM 0 HG21 VAL A 74 -7.932 11.117 -8.624 1.00 0.00 H new ATOM 0 HG22 VAL A 74 -6.726 9.815 -8.749 1.00 0.00 H new ATOM 0 HG23 VAL A 74 -6.999 10.909 -10.125 1.00 0.00 H new ATOM 872 N ASP A 75 -9.748 8.033 -12.308 1.00 0.00 N ATOM 873 CA ASP A 75 -10.802 7.197 -12.953 1.00 0.00 C ATOM 874 C ASP A 75 -10.168 5.996 -13.659 1.00 0.00 C ATOM 875 O ASP A 75 -10.682 4.894 -13.624 1.00 0.00 O ATOM 876 CB ASP A 75 -11.477 8.121 -13.968 1.00 0.00 C ATOM 877 CG ASP A 75 -12.758 8.695 -13.360 1.00 0.00 C ATOM 878 OD1 ASP A 75 -12.691 9.197 -12.250 1.00 0.00 O ATOM 879 OD2 ASP A 75 -13.785 8.622 -14.015 1.00 0.00 O ATOM 0 H ASP A 75 -9.701 8.999 -12.633 1.00 0.00 H new ATOM 0 HA ASP A 75 -11.513 6.800 -12.228 1.00 0.00 H new ATOM 0 HB2 ASP A 75 -10.800 8.929 -14.247 1.00 0.00 H new ATOM 0 HB3 ASP A 75 -11.709 7.570 -14.880 1.00 0.00 H new ATOM 884 N LYS A 76 -9.053 6.200 -14.300 1.00 0.00 N ATOM 885 CA LYS A 76 -8.389 5.070 -15.006 1.00 0.00 C ATOM 886 C LYS A 76 -7.796 4.096 -13.987 1.00 0.00 C ATOM 887 O LYS A 76 -7.682 2.913 -14.243 1.00 0.00 O ATOM 888 CB LYS A 76 -7.291 5.715 -15.852 1.00 0.00 C ATOM 889 CG LYS A 76 -7.644 5.578 -17.334 1.00 0.00 C ATOM 890 CD LYS A 76 -8.605 6.698 -17.738 1.00 0.00 C ATOM 891 CE LYS A 76 -10.041 6.275 -17.425 1.00 0.00 C ATOM 892 NZ LYS A 76 -10.832 6.687 -18.619 1.00 0.00 N ATOM 0 H LYS A 76 -8.573 7.098 -14.366 1.00 0.00 H new ATOM 0 HA LYS A 76 -9.082 4.498 -15.623 1.00 0.00 H new ATOM 0 HB2 LYS A 76 -7.184 6.767 -15.588 1.00 0.00 H new ATOM 0 HB3 LYS A 76 -6.333 5.237 -15.650 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -6.739 5.625 -17.940 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -8.102 4.607 -17.521 1.00 0.00 H new ATOM 0 HD2 LYS A 76 -8.359 7.614 -17.201 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -8.502 6.914 -18.801 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -10.109 5.200 -17.258 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -10.408 6.761 -16.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -11.830 6.430 -18.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 -10.754 7.716 -18.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -10.464 6.203 -19.463 1.00 0.00 H new ATOM 906 N VAL A 77 -7.429 4.574 -12.831 1.00 0.00 N ATOM 907 CA VAL A 77 -6.862 3.669 -11.807 1.00 0.00 C ATOM 908 C VAL A 77 -7.926 2.661 -11.368 1.00 0.00 C ATOM 909 O VAL A 77 -7.795 1.474 -11.591 1.00 0.00 O ATOM 910 CB VAL A 77 -6.473 4.587 -10.660 1.00 0.00 C ATOM 911 CG1 VAL A 77 -5.827 3.761 -9.562 1.00 0.00 C ATOM 912 CG2 VAL A 77 -5.468 5.615 -11.165 1.00 0.00 C ATOM 0 H VAL A 77 -7.499 5.554 -12.556 1.00 0.00 H new ATOM 0 HA VAL A 77 -6.011 3.093 -12.169 1.00 0.00 H new ATOM 0 HB VAL A 77 -7.358 5.092 -10.273 1.00 0.00 H new ATOM 0 HG11 VAL A 77 -5.545 4.412 -8.735 1.00 0.00 H new ATOM 0 HG12 VAL A 77 -6.534 3.010 -9.208 1.00 0.00 H new ATOM 0 HG13 VAL A 77 -4.938 3.266 -9.954 1.00 0.00 H new ATOM 0 HG21 VAL A 77 -5.184 6.278 -10.348 1.00 0.00 H new ATOM 0 HG22 VAL A 77 -4.582 5.103 -11.542 1.00 0.00 H new ATOM 0 HG23 VAL A 77 -5.918 6.200 -11.967 1.00 0.00 H new ATOM 922 N LEU A 78 -8.988 3.121 -10.758 1.00 0.00 N ATOM 923 CA LEU A 78 -10.053 2.177 -10.330 1.00 0.00 C ATOM 924 C LEU A 78 -10.393 1.245 -11.490 1.00 0.00 C ATOM 925 O LEU A 78 -10.629 0.068 -11.302 1.00 0.00 O ATOM 926 CB LEU A 78 -11.256 3.046 -9.952 1.00 0.00 C ATOM 927 CG LEU A 78 -11.548 4.042 -11.074 1.00 0.00 C ATOM 928 CD1 LEU A 78 -12.709 3.529 -11.927 1.00 0.00 C ATOM 929 CD2 LEU A 78 -11.929 5.392 -10.465 1.00 0.00 C ATOM 0 H LEU A 78 -9.160 4.103 -10.541 1.00 0.00 H new ATOM 0 HA LEU A 78 -9.747 1.555 -9.489 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -12.129 2.418 -9.775 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -11.053 3.579 -9.023 1.00 0.00 H new ATOM 0 HG LEU A 78 -10.661 4.155 -11.697 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -12.915 4.241 -12.726 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -12.444 2.564 -12.360 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -13.596 3.416 -11.304 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -12.138 6.105 -11.263 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -12.816 5.273 -9.843 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -11.105 5.761 -9.855 1.00 0.00 H new ATOM 941 N ALA A 79 -10.404 1.752 -12.698 1.00 0.00 N ATOM 942 CA ALA A 79 -10.707 0.872 -13.855 1.00 0.00 C ATOM 943 C ALA A 79 -9.897 -0.419 -13.720 1.00 0.00 C ATOM 944 O ALA A 79 -10.308 -1.477 -14.151 1.00 0.00 O ATOM 945 CB ALA A 79 -10.261 1.659 -15.088 1.00 0.00 C ATOM 0 H ALA A 79 -10.217 2.728 -12.926 1.00 0.00 H new ATOM 0 HA ALA A 79 -11.761 0.601 -13.918 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -10.454 1.070 -15.985 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -10.816 2.596 -15.142 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -9.195 1.873 -15.017 1.00 0.00 H new ATOM 951 N GLN A 80 -8.747 -0.325 -13.107 1.00 0.00 N ATOM 952 CA GLN A 80 -7.890 -1.530 -12.913 1.00 0.00 C ATOM 953 C GLN A 80 -7.973 -1.992 -11.466 1.00 0.00 C ATOM 954 O GLN A 80 -7.062 -2.603 -10.943 1.00 0.00 O ATOM 955 CB GLN A 80 -6.470 -1.077 -13.257 1.00 0.00 C ATOM 956 CG GLN A 80 -6.489 -0.247 -14.544 1.00 0.00 C ATOM 957 CD GLN A 80 -5.604 -0.917 -15.596 1.00 0.00 C ATOM 958 OE1 GLN A 80 -4.406 -0.450 -15.819 1.00 0.00 O flip ATOM 959 NE2 GLN A 80 -6.008 -1.876 -16.224 1.00 0.00 N flip ATOM 0 H GLN A 80 -8.362 0.541 -12.730 1.00 0.00 H new ATOM 0 HA GLN A 80 -8.203 -2.367 -13.537 1.00 0.00 H new ATOM 0 HB2 GLN A 80 -6.058 -0.487 -12.438 1.00 0.00 H new ATOM 0 HB3 GLN A 80 -5.822 -1.944 -13.382 1.00 0.00 H new ATOM 0 HG2 GLN A 80 -7.510 -0.157 -14.916 1.00 0.00 H new ATOM 0 HG3 GLN A 80 -6.132 0.763 -14.343 1.00 0.00 H new ATOM 0 HE21 GLN A 80 -6.944 -2.242 -16.050 1.00 0.00 H new ATOM 0 HE22 GLN A 80 -5.411 -2.315 -16.925 1.00 0.00 H new ATOM 968 N SER A 81 -9.074 -1.730 -10.821 1.00 0.00 N ATOM 969 CA SER A 81 -9.228 -2.180 -9.420 1.00 0.00 C ATOM 970 C SER A 81 -8.934 -3.675 -9.351 1.00 0.00 C ATOM 971 O SER A 81 -8.654 -4.219 -8.301 1.00 0.00 O ATOM 972 CB SER A 81 -10.684 -1.888 -9.069 1.00 0.00 C ATOM 973 OG SER A 81 -11.517 -2.288 -10.150 1.00 0.00 O ATOM 0 H SER A 81 -9.871 -1.224 -11.207 1.00 0.00 H new ATOM 0 HA SER A 81 -8.550 -1.680 -8.728 1.00 0.00 H new ATOM 0 HB2 SER A 81 -10.965 -2.422 -8.161 1.00 0.00 H new ATOM 0 HB3 SER A 81 -10.815 -0.825 -8.868 1.00 0.00 H new ATOM 0 HG SER A 81 -11.586 -1.556 -10.798 1.00 0.00 H new ATOM 979 N ARG A 82 -8.983 -4.342 -10.473 1.00 0.00 N ATOM 980 CA ARG A 82 -8.695 -5.792 -10.488 1.00 0.00 C ATOM 981 C ARG A 82 -7.222 -6.018 -10.831 1.00 0.00 C ATOM 982 O ARG A 82 -6.684 -7.086 -10.620 1.00 0.00 O ATOM 983 CB ARG A 82 -9.605 -6.373 -11.572 1.00 0.00 C ATOM 984 CG ARG A 82 -9.233 -5.771 -12.929 1.00 0.00 C ATOM 985 CD ARG A 82 -9.300 -6.860 -14.003 1.00 0.00 C ATOM 986 NE ARG A 82 -9.164 -6.134 -15.295 1.00 0.00 N ATOM 987 CZ ARG A 82 -8.258 -6.504 -16.156 1.00 0.00 C ATOM 988 NH1 ARG A 82 -8.222 -7.739 -16.578 1.00 0.00 N ATOM 989 NH2 ARG A 82 -7.384 -5.640 -16.595 1.00 0.00 N ATOM 0 H ARG A 82 -9.212 -3.936 -11.380 1.00 0.00 H new ATOM 0 HA ARG A 82 -8.877 -6.266 -9.523 1.00 0.00 H new ATOM 0 HB2 ARG A 82 -9.504 -7.458 -11.604 1.00 0.00 H new ATOM 0 HB3 ARG A 82 -10.648 -6.157 -11.340 1.00 0.00 H new ATOM 0 HG2 ARG A 82 -9.914 -4.957 -13.177 1.00 0.00 H new ATOM 0 HG3 ARG A 82 -8.230 -5.346 -12.888 1.00 0.00 H new ATOM 0 HD2 ARG A 82 -8.501 -7.591 -13.875 1.00 0.00 H new ATOM 0 HD3 ARG A 82 -10.242 -7.406 -13.954 1.00 0.00 H new ATOM 0 HE ARG A 82 -9.779 -5.348 -15.506 1.00 0.00 H new ATOM 0 HH11 ARG A 82 -8.903 -8.416 -16.234 1.00 0.00 H new ATOM 0 HH12 ARG A 82 -7.513 -8.027 -17.252 1.00 0.00 H new ATOM 0 HH21 ARG A 82 -7.410 -4.675 -16.264 1.00 0.00 H new ATOM 0 HH22 ARG A 82 -6.675 -5.929 -17.269 1.00 0.00 H new ATOM 1003 N HIS A 83 -6.572 -4.999 -11.345 1.00 0.00 N ATOM 1004 CA HIS A 83 -5.126 -5.100 -11.704 1.00 0.00 C ATOM 1005 C HIS A 83 -4.721 -6.523 -12.081 1.00 0.00 C ATOM 1006 O HIS A 83 -3.708 -7.014 -11.633 1.00 0.00 O ATOM 1007 CB HIS A 83 -4.391 -4.687 -10.443 1.00 0.00 C ATOM 1008 CG HIS A 83 -3.355 -3.655 -10.778 1.00 0.00 C ATOM 1009 ND1 HIS A 83 -2.079 -3.988 -11.194 1.00 0.00 N ATOM 1010 CD2 HIS A 83 -3.391 -2.293 -10.733 1.00 0.00 C ATOM 1011 CE1 HIS A 83 -1.400 -2.841 -11.376 1.00 0.00 C ATOM 1012 NE2 HIS A 83 -2.155 -1.776 -11.106 1.00 0.00 N ATOM 0 H HIS A 83 -6.992 -4.089 -11.532 1.00 0.00 H new ATOM 0 HA HIS A 83 -4.897 -4.479 -12.570 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -5.096 -4.286 -9.714 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -3.918 -5.556 -9.985 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -4.251 -1.704 -10.450 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -0.371 -2.789 -11.700 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -1.885 -0.794 -11.161 1.00 0.00 H new ATOM 1020 N GLU A 84 -5.478 -7.192 -12.898 1.00 0.00 N ATOM 1021 CA GLU A 84 -5.072 -8.570 -13.276 1.00 0.00 C ATOM 1022 C GLU A 84 -4.200 -8.520 -14.520 1.00 0.00 C ATOM 1023 O GLU A 84 -4.571 -7.973 -15.540 1.00 0.00 O ATOM 1024 CB GLU A 84 -6.357 -9.342 -13.538 1.00 0.00 C ATOM 1025 CG GLU A 84 -6.132 -10.791 -13.116 1.00 0.00 C ATOM 1026 CD GLU A 84 -6.845 -11.729 -14.091 1.00 0.00 C ATOM 1027 OE1 GLU A 84 -6.298 -11.974 -15.153 1.00 0.00 O ATOM 1028 OE2 GLU A 84 -7.927 -12.186 -13.760 1.00 0.00 O ATOM 0 H GLU A 84 -6.345 -6.853 -13.315 1.00 0.00 H new ATOM 0 HA GLU A 84 -4.491 -9.054 -12.490 1.00 0.00 H new ATOM 0 HB2 GLU A 84 -7.184 -8.906 -12.978 1.00 0.00 H new ATOM 0 HB3 GLU A 84 -6.624 -9.290 -14.593 1.00 0.00 H new ATOM 0 HG2 GLU A 84 -5.065 -11.013 -13.098 1.00 0.00 H new ATOM 0 HG3 GLU A 84 -6.508 -10.948 -12.105 1.00 0.00 H new ATOM 1035 N LEU A 85 -3.036 -9.083 -14.433 1.00 0.00 N ATOM 1036 CA LEU A 85 -2.117 -9.072 -15.592 1.00 0.00 C ATOM 1037 C LEU A 85 -1.279 -10.349 -15.596 1.00 0.00 C ATOM 1038 O LEU A 85 -1.612 -11.314 -16.255 1.00 0.00 O ATOM 1039 CB LEU A 85 -1.239 -7.822 -15.419 1.00 0.00 C ATOM 1040 CG LEU A 85 -0.980 -7.546 -13.930 1.00 0.00 C ATOM 1041 CD1 LEU A 85 0.455 -7.051 -13.746 1.00 0.00 C ATOM 1042 CD2 LEU A 85 -1.950 -6.472 -13.421 1.00 0.00 C ATOM 0 H LEU A 85 -2.679 -9.554 -13.602 1.00 0.00 H new ATOM 0 HA LEU A 85 -2.648 -9.040 -16.543 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -0.291 -7.962 -15.939 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -1.728 -6.961 -15.874 1.00 0.00 H new ATOM 0 HG LEU A 85 -1.130 -8.467 -13.366 1.00 0.00 H new ATOM 0 HD11 LEU A 85 0.640 -6.855 -12.690 1.00 0.00 H new ATOM 0 HD12 LEU A 85 1.151 -7.812 -14.101 1.00 0.00 H new ATOM 0 HD13 LEU A 85 0.599 -6.133 -14.316 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -1.760 -6.282 -12.365 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -1.804 -5.552 -13.987 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -2.976 -6.818 -13.549 1.00 0.00 H new ATOM 1054 N ASP A 86 -0.209 -10.377 -14.856 1.00 0.00 N ATOM 1055 CA ASP A 86 0.619 -11.599 -14.809 1.00 0.00 C ATOM 1056 C ASP A 86 0.011 -12.567 -13.798 1.00 0.00 C ATOM 1057 O ASP A 86 0.682 -13.062 -12.919 1.00 0.00 O ATOM 1058 CB ASP A 86 2.004 -11.134 -14.354 1.00 0.00 C ATOM 1059 CG ASP A 86 2.573 -10.154 -15.382 1.00 0.00 C ATOM 1060 OD1 ASP A 86 3.044 -10.613 -16.410 1.00 0.00 O ATOM 1061 OD2 ASP A 86 2.527 -8.963 -15.124 1.00 0.00 O ATOM 0 H ASP A 86 0.124 -9.602 -14.282 1.00 0.00 H new ATOM 0 HA ASP A 86 0.675 -12.113 -15.769 1.00 0.00 H new ATOM 0 HB2 ASP A 86 1.936 -10.655 -13.377 1.00 0.00 H new ATOM 0 HB3 ASP A 86 2.669 -11.990 -14.244 1.00 0.00 H new ATOM 1066 N SER A 87 -1.268 -12.825 -13.916 1.00 0.00 N ATOM 1067 CA SER A 87 -1.946 -13.748 -12.956 1.00 0.00 C ATOM 1068 C SER A 87 -2.099 -13.059 -11.595 1.00 0.00 C ATOM 1069 O SER A 87 -2.497 -13.663 -10.620 1.00 0.00 O ATOM 1070 CB SER A 87 -1.026 -14.960 -12.847 1.00 0.00 C ATOM 1071 OG SER A 87 -1.771 -16.144 -13.100 1.00 0.00 O ATOM 0 H SER A 87 -1.873 -12.434 -14.638 1.00 0.00 H new ATOM 0 HA SER A 87 -2.945 -14.033 -13.287 1.00 0.00 H new ATOM 0 HB2 SER A 87 -0.207 -14.874 -13.561 1.00 0.00 H new ATOM 0 HB3 SER A 87 -0.580 -15.003 -11.853 1.00 0.00 H new ATOM 0 HG SER A 87 -1.180 -16.923 -13.032 1.00 0.00 H new ATOM 1077 N LYS A 88 -1.773 -11.795 -11.527 1.00 0.00 N ATOM 1078 CA LYS A 88 -1.880 -11.054 -10.249 1.00 0.00 C ATOM 1079 C LYS A 88 -2.998 -10.024 -10.346 1.00 0.00 C ATOM 1080 O LYS A 88 -2.978 -9.167 -11.204 1.00 0.00 O ATOM 1081 CB LYS A 88 -0.537 -10.336 -10.068 1.00 0.00 C ATOM 1082 CG LYS A 88 0.567 -11.081 -10.813 1.00 0.00 C ATOM 1083 CD LYS A 88 0.668 -12.507 -10.268 1.00 0.00 C ATOM 1084 CE LYS A 88 2.136 -12.940 -10.214 1.00 0.00 C ATOM 1085 NZ LYS A 88 2.299 -13.909 -11.334 1.00 0.00 N ATOM 0 H LYS A 88 -1.434 -11.244 -12.315 1.00 0.00 H new ATOM 0 HA LYS A 88 -2.101 -11.719 -9.414 1.00 0.00 H new ATOM 0 HB2 LYS A 88 -0.610 -9.314 -10.440 1.00 0.00 H new ATOM 0 HB3 LYS A 88 -0.291 -10.273 -9.008 1.00 0.00 H new ATOM 0 HG2 LYS A 88 0.351 -11.102 -11.881 1.00 0.00 H new ATOM 0 HG3 LYS A 88 1.518 -10.564 -10.690 1.00 0.00 H new ATOM 0 HD2 LYS A 88 0.228 -12.557 -9.272 1.00 0.00 H new ATOM 0 HD3 LYS A 88 0.101 -13.189 -10.902 1.00 0.00 H new ATOM 0 HE2 LYS A 88 2.803 -12.086 -10.332 1.00 0.00 H new ATOM 0 HE3 LYS A 88 2.375 -13.402 -9.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 3.311 -14.054 -11.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 1.861 -14.816 -11.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 1.838 -13.534 -12.188 1.00 0.00 H new ATOM 1099 N THR A 89 -3.964 -10.097 -9.474 1.00 0.00 N ATOM 1100 CA THR A 89 -5.082 -9.116 -9.516 1.00 0.00 C ATOM 1101 C THR A 89 -4.887 -8.051 -8.434 1.00 0.00 C ATOM 1102 O THR A 89 -5.617 -8.001 -7.463 1.00 0.00 O ATOM 1103 CB THR A 89 -6.337 -9.941 -9.232 1.00 0.00 C ATOM 1104 OG1 THR A 89 -7.484 -9.108 -9.333 1.00 0.00 O ATOM 1105 CG2 THR A 89 -6.251 -10.531 -7.823 1.00 0.00 C ATOM 0 H THR A 89 -4.027 -10.795 -8.733 1.00 0.00 H new ATOM 0 HA THR A 89 -5.142 -8.594 -10.471 1.00 0.00 H new ATOM 0 HB THR A 89 -6.414 -10.750 -9.958 1.00 0.00 H new ATOM 0 HG1 THR A 89 -7.362 -8.471 -10.067 1.00 0.00 H new ATOM 0 HG21 THR A 89 -7.146 -11.119 -7.620 1.00 0.00 H new ATOM 0 HG22 THR A 89 -5.371 -11.171 -7.749 1.00 0.00 H new ATOM 0 HG23 THR A 89 -6.174 -9.724 -7.095 1.00 0.00 H new ATOM 1113 N ILE A 90 -3.905 -7.204 -8.590 1.00 0.00 N ATOM 1114 CA ILE A 90 -3.673 -6.150 -7.559 1.00 0.00 C ATOM 1115 C ILE A 90 -4.984 -5.404 -7.292 1.00 0.00 C ATOM 1116 O ILE A 90 -6.023 -5.749 -7.818 1.00 0.00 O ATOM 1117 CB ILE A 90 -2.604 -5.178 -8.097 1.00 0.00 C ATOM 1118 CG1 ILE A 90 -1.634 -5.886 -9.063 1.00 0.00 C ATOM 1119 CG2 ILE A 90 -1.817 -4.631 -6.914 1.00 0.00 C ATOM 1120 CD1 ILE A 90 -0.429 -4.983 -9.361 1.00 0.00 C ATOM 0 H ILE A 90 -3.259 -7.195 -9.379 1.00 0.00 H new ATOM 0 HA ILE A 90 -3.330 -6.594 -6.625 1.00 0.00 H new ATOM 0 HB ILE A 90 -3.101 -4.377 -8.644 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -1.295 -6.825 -8.626 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -2.150 -6.134 -9.991 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -1.054 -3.940 -7.273 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -2.493 -4.107 -6.239 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -1.340 -5.454 -6.383 1.00 0.00 H new ATOM 0 HD11 ILE A 90 0.249 -5.494 -10.044 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -0.774 -4.055 -9.818 1.00 0.00 H new ATOM 0 HD13 ILE A 90 0.095 -4.757 -8.432 1.00 0.00 H new ATOM 1132 N ASP A 91 -4.953 -4.396 -6.465 1.00 0.00 N ATOM 1133 CA ASP A 91 -6.193 -3.652 -6.149 1.00 0.00 C ATOM 1134 C ASP A 91 -5.893 -2.164 -5.987 1.00 0.00 C ATOM 1135 O ASP A 91 -5.699 -1.694 -4.883 1.00 0.00 O ATOM 1136 CB ASP A 91 -6.622 -4.242 -4.818 1.00 0.00 C ATOM 1137 CG ASP A 91 -8.133 -4.084 -4.643 1.00 0.00 C ATOM 1138 OD1 ASP A 91 -8.864 -4.791 -5.317 1.00 0.00 O ATOM 1139 OD2 ASP A 91 -8.534 -3.261 -3.838 1.00 0.00 O ATOM 0 H ASP A 91 -4.114 -4.057 -5.994 1.00 0.00 H new ATOM 0 HA ASP A 91 -6.952 -3.736 -6.926 1.00 0.00 H new ATOM 0 HB2 ASP A 91 -6.350 -5.297 -4.773 1.00 0.00 H new ATOM 0 HB3 ASP A 91 -6.098 -3.743 -4.003 1.00 0.00 H new ATOM 1144 N PRO A 92 -5.862 -1.462 -7.084 1.00 0.00 N ATOM 1145 CA PRO A 92 -5.578 -0.012 -7.038 1.00 0.00 C ATOM 1146 C PRO A 92 -6.560 0.714 -6.118 1.00 0.00 C ATOM 1147 O PRO A 92 -7.736 0.822 -6.407 1.00 0.00 O ATOM 1148 CB PRO A 92 -5.806 0.420 -8.482 1.00 0.00 C ATOM 1149 CG PRO A 92 -6.239 -0.809 -9.301 1.00 0.00 C ATOM 1150 CD PRO A 92 -6.101 -2.059 -8.422 1.00 0.00 C ATOM 0 HA PRO A 92 -4.582 0.213 -6.657 1.00 0.00 H new ATOM 0 HB2 PRO A 92 -6.572 1.194 -8.529 1.00 0.00 H new ATOM 0 HB3 PRO A 92 -4.894 0.849 -8.897 1.00 0.00 H new ATOM 0 HG2 PRO A 92 -7.270 -0.695 -9.637 1.00 0.00 H new ATOM 0 HG3 PRO A 92 -5.621 -0.905 -10.194 1.00 0.00 H new ATOM 0 HD2 PRO A 92 -7.001 -2.674 -8.441 1.00 0.00 H new ATOM 0 HD3 PRO A 92 -5.274 -2.694 -8.740 1.00 0.00 H new ATOM 1158 N LYS A 93 -6.082 1.242 -5.031 1.00 0.00 N ATOM 1159 CA LYS A 93 -6.984 1.994 -4.112 1.00 0.00 C ATOM 1160 C LYS A 93 -6.391 3.368 -3.826 1.00 0.00 C ATOM 1161 O LYS A 93 -5.444 3.514 -3.079 1.00 0.00 O ATOM 1162 CB LYS A 93 -7.091 1.175 -2.828 1.00 0.00 C ATOM 1163 CG LYS A 93 -5.697 0.852 -2.284 1.00 0.00 C ATOM 1164 CD LYS A 93 -5.370 1.781 -1.112 1.00 0.00 C ATOM 1165 CE LYS A 93 -5.769 1.100 0.199 1.00 0.00 C ATOM 1166 NZ LYS A 93 -5.342 2.042 1.270 1.00 0.00 N ATOM 0 H LYS A 93 -5.107 1.188 -4.736 1.00 0.00 H new ATOM 0 HA LYS A 93 -7.970 2.142 -4.552 1.00 0.00 H new ATOM 0 HB2 LYS A 93 -7.660 1.729 -2.082 1.00 0.00 H new ATOM 0 HB3 LYS A 93 -7.636 0.251 -3.023 1.00 0.00 H new ATOM 0 HG2 LYS A 93 -5.655 -0.187 -1.959 1.00 0.00 H new ATOM 0 HG3 LYS A 93 -4.953 0.969 -3.072 1.00 0.00 H new ATOM 0 HD2 LYS A 93 -4.305 2.015 -1.104 1.00 0.00 H new ATOM 0 HD3 LYS A 93 -5.903 2.725 -1.222 1.00 0.00 H new ATOM 0 HE2 LYS A 93 -6.843 0.919 0.238 1.00 0.00 H new ATOM 0 HE3 LYS A 93 -5.278 0.133 0.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 93 -5.583 1.643 2.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 93 -4.314 2.190 1.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 93 -5.830 2.952 1.147 1.00 0.00 H new ATOM 1180 N VAL A 94 -6.941 4.373 -4.431 1.00 0.00 N ATOM 1181 CA VAL A 94 -6.426 5.754 -4.224 1.00 0.00 C ATOM 1182 C VAL A 94 -7.255 6.479 -3.159 1.00 0.00 C ATOM 1183 O VAL A 94 -8.342 6.057 -2.814 1.00 0.00 O ATOM 1184 CB VAL A 94 -6.573 6.426 -5.588 1.00 0.00 C ATOM 1185 CG1 VAL A 94 -5.785 7.735 -5.604 1.00 0.00 C ATOM 1186 CG2 VAL A 94 -6.035 5.487 -6.675 1.00 0.00 C ATOM 0 H VAL A 94 -7.734 4.301 -5.068 1.00 0.00 H new ATOM 0 HA VAL A 94 -5.395 5.769 -3.871 1.00 0.00 H new ATOM 0 HB VAL A 94 -7.625 6.639 -5.778 1.00 0.00 H new ATOM 0 HG11 VAL A 94 -5.892 8.212 -6.578 1.00 0.00 H new ATOM 0 HG12 VAL A 94 -6.169 8.400 -4.830 1.00 0.00 H new ATOM 0 HG13 VAL A 94 -4.732 7.528 -5.415 1.00 0.00 H new ATOM 0 HG21 VAL A 94 -6.138 5.963 -7.650 1.00 0.00 H new ATOM 0 HG22 VAL A 94 -4.983 5.274 -6.484 1.00 0.00 H new ATOM 0 HG23 VAL A 94 -6.601 4.556 -6.664 1.00 0.00 H new ATOM 1196 N ALA A 95 -6.755 7.566 -2.638 1.00 0.00 N ATOM 1197 CA ALA A 95 -7.521 8.315 -1.598 1.00 0.00 C ATOM 1198 C ALA A 95 -8.501 9.285 -2.262 1.00 0.00 C ATOM 1199 O ALA A 95 -8.145 10.383 -2.639 1.00 0.00 O ATOM 1200 CB ALA A 95 -6.465 9.080 -0.800 1.00 0.00 C ATOM 0 H ALA A 95 -5.851 7.968 -2.886 1.00 0.00 H new ATOM 0 HA ALA A 95 -8.110 7.654 -0.962 1.00 0.00 H new ATOM 0 HB1 ALA A 95 -6.951 9.657 -0.013 1.00 0.00 H new ATOM 0 HB2 ALA A 95 -5.765 8.374 -0.353 1.00 0.00 H new ATOM 0 HB3 ALA A 95 -5.925 9.755 -1.464 1.00 0.00 H new