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 86:sc= 0.0733 USER MOD Set 1.2: A 80 GLN : amide:sc= 0.359 K(o=-21,f=-24!) USER MOD Set 1.3: A 83 HIS : no HD1:sc= -21! C(o=-21!,f=-25!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl -133:sc= -12! (180deg=-16.9!) USER MOD Single : A 28 SER OG : rot 180:sc= -1.15 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0.084) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0588 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.0607 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 CYS SG : rot 150:sc= -5.99! USER MOD Single : A 52 MET CE :methyl -131:sc= -0.342 (180deg=-2.45!) USER MOD Single : A 67 THR OG1 : rot 180:sc= -2.13 USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD Single : A 87 SER OG : rot 180:sc= 0 USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 THR OG1 : rot 17:sc= 1.23 USER MOD Single : A 93 LYS NZ :NH3+ -157:sc= -0.516 (180deg=-1.4) USER MOD ----------------------------------------------------------------- ATOM 14 N LYS A 21 -1.646 9.919 -1.635 1.00 0.00 N ATOM 15 CA LYS A 21 -1.075 9.291 -2.860 1.00 0.00 C ATOM 16 C LYS A 21 -1.752 7.943 -3.125 1.00 0.00 C ATOM 17 O LYS A 21 -2.104 7.225 -2.210 1.00 0.00 O ATOM 18 CB LYS A 21 0.409 9.090 -2.547 1.00 0.00 C ATOM 19 CG LYS A 21 0.560 8.093 -1.397 1.00 0.00 C ATOM 20 CD LYS A 21 1.566 8.634 -0.380 1.00 0.00 C ATOM 21 CE LYS A 21 1.910 7.536 0.629 1.00 0.00 C ATOM 22 NZ LYS A 21 0.825 7.596 1.646 1.00 0.00 N ATOM 0 HA LYS A 21 -1.226 9.905 -3.748 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.931 8.723 -3.431 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.867 10.042 -2.279 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.404 7.927 -0.917 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.896 7.129 -1.779 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.469 8.971 -0.889 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.149 9.499 0.136 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.949 6.558 0.150 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.886 7.708 1.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.991 6.871 2.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.817 8.537 2.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.092 7.422 1.186 1.00 0.00 H new ATOM 36 N MET A 22 -1.938 7.595 -4.369 1.00 0.00 N ATOM 37 CA MET A 22 -2.593 6.293 -4.683 1.00 0.00 C ATOM 38 C MET A 22 -1.842 5.146 -4.004 1.00 0.00 C ATOM 39 O MET A 22 -0.671 5.249 -3.693 1.00 0.00 O ATOM 40 CB MET A 22 -2.529 6.165 -6.210 1.00 0.00 C ATOM 41 CG MET A 22 -2.654 4.693 -6.618 1.00 0.00 C ATOM 42 SD MET A 22 -3.429 4.583 -8.249 1.00 0.00 S ATOM 43 CE MET A 22 -4.583 3.246 -7.858 1.00 0.00 C ATOM 0 H MET A 22 -1.666 8.153 -5.178 1.00 0.00 H new ATOM 0 HA MET A 22 -3.621 6.251 -4.322 1.00 0.00 H new ATOM 0 HB2 MET A 22 -3.330 6.747 -6.666 1.00 0.00 H new ATOM 0 HB3 MET A 22 -1.588 6.575 -6.578 1.00 0.00 H new ATOM 0 HG2 MET A 22 -1.670 4.226 -6.639 1.00 0.00 H new ATOM 0 HG3 MET A 22 -3.249 4.150 -5.883 1.00 0.00 H new ATOM 0 HE1 MET A 22 -4.547 2.493 -8.645 1.00 0.00 H new ATOM 0 HE2 MET A 22 -4.304 2.791 -6.908 1.00 0.00 H new ATOM 0 HE3 MET A 22 -5.594 3.647 -7.785 1.00 0.00 H new ATOM 53 N PHE A 23 -2.516 4.058 -3.770 1.00 0.00 N ATOM 54 CA PHE A 23 -1.864 2.895 -3.109 1.00 0.00 C ATOM 55 C PHE A 23 -2.313 1.602 -3.794 1.00 0.00 C ATOM 56 O PHE A 23 -3.483 1.287 -3.832 1.00 0.00 O ATOM 57 CB PHE A 23 -2.360 2.964 -1.659 1.00 0.00 C ATOM 58 CG PHE A 23 -2.116 1.658 -0.935 1.00 0.00 C ATOM 59 CD1 PHE A 23 -1.161 0.755 -1.407 1.00 0.00 C ATOM 60 CD2 PHE A 23 -2.847 1.359 0.222 1.00 0.00 C ATOM 61 CE1 PHE A 23 -0.935 -0.447 -0.727 1.00 0.00 C ATOM 62 CE2 PHE A 23 -2.624 0.157 0.902 1.00 0.00 C ATOM 63 CZ PHE A 23 -1.667 -0.747 0.428 1.00 0.00 C ATOM 0 H PHE A 23 -3.498 3.923 -4.010 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.776 2.914 -3.164 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.851 3.774 -1.136 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.425 3.196 -1.647 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.596 0.985 -2.298 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.584 2.058 0.590 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -0.195 -1.144 -1.093 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.190 -0.073 1.792 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.493 -1.675 0.952 1.00 0.00 H new ATOM 73 N ILE A 24 -1.397 0.856 -4.345 1.00 0.00 N ATOM 74 CA ILE A 24 -1.783 -0.410 -5.033 1.00 0.00 C ATOM 75 C ILE A 24 -1.666 -1.579 -4.040 1.00 0.00 C ATOM 76 O ILE A 24 -0.749 -1.634 -3.245 1.00 0.00 O ATOM 77 CB ILE A 24 -0.793 -0.525 -6.200 1.00 0.00 C ATOM 78 CG1 ILE A 24 -1.235 0.396 -7.346 1.00 0.00 C ATOM 79 CG2 ILE A 24 -0.762 -1.958 -6.717 1.00 0.00 C ATOM 80 CD1 ILE A 24 -1.636 1.766 -6.796 1.00 0.00 C ATOM 0 H ILE A 24 -0.399 1.067 -4.349 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.811 -0.425 -5.396 1.00 0.00 H new ATOM 0 HB ILE A 24 0.197 -0.237 -5.847 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.424 0.508 -8.066 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.075 -0.051 -7.878 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.057 -2.031 -7.545 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -0.450 -2.627 -5.915 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.756 -2.242 -7.061 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -1.948 2.411 -7.618 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.461 1.649 -6.094 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -0.785 2.216 -6.284 1.00 0.00 H new ATOM 92 N GLY A 25 -2.615 -2.484 -4.039 1.00 0.00 N ATOM 93 CA GLY A 25 -2.574 -3.605 -3.047 1.00 0.00 C ATOM 94 C GLY A 25 -2.284 -4.957 -3.708 1.00 0.00 C ATOM 95 O GLY A 25 -2.892 -5.330 -4.689 1.00 0.00 O ATOM 0 H GLY A 25 -3.411 -2.496 -4.677 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.809 -3.397 -2.299 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.528 -3.657 -2.522 1.00 0.00 H new ATOM 99 N GLY A 26 -1.372 -5.702 -3.136 1.00 0.00 N ATOM 100 CA GLY A 26 -1.024 -7.055 -3.672 1.00 0.00 C ATOM 101 C GLY A 26 -0.457 -6.926 -5.080 1.00 0.00 C ATOM 102 O GLY A 26 -0.711 -7.744 -5.940 1.00 0.00 O ATOM 0 H GLY A 26 -0.845 -5.426 -2.307 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.296 -7.537 -3.020 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.910 -7.690 -3.684 1.00 0.00 H new ATOM 106 N LEU A 27 0.300 -5.899 -5.322 1.00 0.00 N ATOM 107 CA LEU A 27 0.878 -5.697 -6.676 1.00 0.00 C ATOM 108 C LEU A 27 1.799 -6.862 -7.051 1.00 0.00 C ATOM 109 O LEU A 27 2.388 -7.503 -6.203 1.00 0.00 O ATOM 110 CB LEU A 27 1.619 -4.354 -6.590 1.00 0.00 C ATOM 111 CG LEU A 27 3.121 -4.555 -6.389 1.00 0.00 C ATOM 112 CD1 LEU A 27 3.810 -3.188 -6.381 1.00 0.00 C ATOM 113 CD2 LEU A 27 3.366 -5.259 -5.055 1.00 0.00 C ATOM 0 H LEU A 27 0.546 -5.185 -4.636 1.00 0.00 H new ATOM 0 HA LEU A 27 0.123 -5.673 -7.461 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.446 -3.783 -7.502 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.216 -3.767 -5.765 1.00 0.00 H new ATOM 0 HG LEU A 27 3.524 -5.165 -7.197 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.882 -3.322 -6.238 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.631 -2.685 -7.331 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.408 -2.583 -5.568 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.437 -5.403 -4.911 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.969 -4.649 -4.243 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.867 -6.228 -5.058 1.00 0.00 H new ATOM 125 N SER A 28 1.907 -7.144 -8.321 1.00 0.00 N ATOM 126 CA SER A 28 2.768 -8.274 -8.774 1.00 0.00 C ATOM 127 C SER A 28 4.059 -8.334 -7.956 1.00 0.00 C ATOM 128 O SER A 28 4.815 -7.384 -7.892 1.00 0.00 O ATOM 129 CB SER A 28 3.080 -7.970 -10.237 1.00 0.00 C ATOM 130 OG SER A 28 2.208 -8.722 -11.071 1.00 0.00 O ATOM 0 H SER A 28 1.433 -6.637 -9.069 1.00 0.00 H new ATOM 0 HA SER A 28 2.274 -9.237 -8.648 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.959 -6.904 -10.432 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.118 -8.219 -10.459 1.00 0.00 H new ATOM 0 HG SER A 28 2.405 -8.527 -12.011 1.00 0.00 H new ATOM 136 N TRP A 29 4.313 -9.449 -7.333 1.00 0.00 N ATOM 137 CA TRP A 29 5.552 -9.589 -6.519 1.00 0.00 C ATOM 138 C TRP A 29 6.788 -9.482 -7.417 1.00 0.00 C ATOM 139 O TRP A 29 7.897 -9.319 -6.947 1.00 0.00 O ATOM 140 CB TRP A 29 5.455 -10.985 -5.894 1.00 0.00 C ATOM 141 CG TRP A 29 5.743 -12.028 -6.931 1.00 0.00 C ATOM 142 CD1 TRP A 29 4.973 -12.283 -8.015 1.00 0.00 C ATOM 143 CD2 TRP A 29 6.863 -12.959 -7.000 1.00 0.00 C ATOM 144 NE1 TRP A 29 5.550 -13.308 -8.744 1.00 0.00 N ATOM 145 CE2 TRP A 29 6.715 -13.757 -8.158 1.00 0.00 C ATOM 146 CE3 TRP A 29 7.980 -13.185 -6.177 1.00 0.00 C ATOM 147 CZ2 TRP A 29 7.644 -14.744 -8.490 1.00 0.00 C ATOM 148 CZ3 TRP A 29 8.918 -14.179 -6.508 1.00 0.00 C ATOM 149 CH2 TRP A 29 8.750 -14.957 -7.662 1.00 0.00 C ATOM 0 H TRP A 29 3.713 -10.274 -7.352 1.00 0.00 H new ATOM 0 HA TRP A 29 5.644 -8.810 -5.762 1.00 0.00 H new ATOM 0 HB2 TRP A 29 6.162 -11.074 -5.070 1.00 0.00 H new ATOM 0 HB3 TRP A 29 4.459 -11.138 -5.478 1.00 0.00 H new ATOM 0 HD1 TRP A 29 4.057 -11.770 -8.269 1.00 0.00 H new ATOM 0 HE1 TRP A 29 5.161 -13.685 -9.608 1.00 0.00 H new ATOM 0 HE3 TRP A 29 8.119 -12.592 -5.285 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 7.509 -15.339 -9.381 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 9.773 -14.344 -5.869 1.00 0.00 H new ATOM 0 HH2 TRP A 29 9.473 -15.719 -7.911 1.00 0.00 H new ATOM 160 N GLN A 30 6.604 -9.582 -8.705 1.00 0.00 N ATOM 161 CA GLN A 30 7.758 -9.498 -9.632 1.00 0.00 C ATOM 162 C GLN A 30 7.860 -8.108 -10.249 1.00 0.00 C ATOM 163 O GLN A 30 8.900 -7.697 -10.725 1.00 0.00 O ATOM 164 CB GLN A 30 7.469 -10.539 -10.712 1.00 0.00 C ATOM 165 CG GLN A 30 6.353 -10.023 -11.623 1.00 0.00 C ATOM 166 CD GLN A 30 6.016 -11.085 -12.672 1.00 0.00 C ATOM 167 OE1 GLN A 30 6.124 -10.840 -13.857 1.00 0.00 O ATOM 168 NE2 GLN A 30 5.609 -12.262 -12.283 1.00 0.00 N ATOM 0 H GLN A 30 5.698 -9.719 -9.153 1.00 0.00 H new ATOM 0 HA GLN A 30 8.703 -9.680 -9.121 1.00 0.00 H new ATOM 0 HB2 GLN A 30 8.369 -10.735 -11.295 1.00 0.00 H new ATOM 0 HB3 GLN A 30 7.174 -11.483 -10.254 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.468 -9.786 -11.033 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.666 -9.100 -12.112 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.519 -12.467 -11.288 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.381 -12.977 -12.974 1.00 0.00 H new ATOM 177 N THR A 31 6.781 -7.395 -10.255 1.00 0.00 N ATOM 178 CA THR A 31 6.785 -6.033 -10.851 1.00 0.00 C ATOM 179 C THR A 31 7.871 -5.171 -10.204 1.00 0.00 C ATOM 180 O THR A 31 8.785 -5.668 -9.578 1.00 0.00 O ATOM 181 CB THR A 31 5.389 -5.468 -10.562 1.00 0.00 C ATOM 182 OG1 THR A 31 5.102 -4.427 -11.488 1.00 0.00 O ATOM 183 CG2 THR A 31 5.328 -4.919 -9.132 1.00 0.00 C ATOM 0 H THR A 31 5.885 -7.695 -9.870 1.00 0.00 H new ATOM 0 HA THR A 31 7.000 -6.050 -11.920 1.00 0.00 H new ATOM 0 HB THR A 31 4.651 -6.264 -10.665 1.00 0.00 H new ATOM 0 HG1 THR A 31 4.210 -4.065 -11.307 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.332 -4.520 -8.937 1.00 0.00 H new ATOM 0 HG22 THR A 31 5.542 -5.721 -8.425 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.066 -4.125 -9.015 1.00 0.00 H new ATOM 191 N THR A 32 7.772 -3.880 -10.347 1.00 0.00 N ATOM 192 CA THR A 32 8.794 -2.983 -9.737 1.00 0.00 C ATOM 193 C THR A 32 8.219 -1.576 -9.574 1.00 0.00 C ATOM 194 O THR A 32 7.032 -1.360 -9.721 1.00 0.00 O ATOM 195 CB THR A 32 9.967 -2.984 -10.721 1.00 0.00 C ATOM 196 OG1 THR A 32 11.121 -2.464 -10.076 1.00 0.00 O ATOM 197 CG2 THR A 32 9.625 -2.118 -11.934 1.00 0.00 C ATOM 0 H THR A 32 7.028 -3.406 -10.860 1.00 0.00 H new ATOM 0 HA THR A 32 9.104 -3.316 -8.746 1.00 0.00 H new ATOM 0 HB THR A 32 10.161 -4.004 -11.053 1.00 0.00 H new ATOM 0 HG1 THR A 32 11.874 -2.465 -10.703 1.00 0.00 H new ATOM 0 HG21 THR A 32 10.463 -2.122 -12.631 1.00 0.00 H new ATOM 0 HG22 THR A 32 8.739 -2.518 -12.428 1.00 0.00 H new ATOM 0 HG23 THR A 32 9.429 -1.097 -11.608 1.00 0.00 H new ATOM 205 N GLN A 33 9.045 -0.618 -9.261 1.00 0.00 N ATOM 206 CA GLN A 33 8.538 0.763 -9.080 1.00 0.00 C ATOM 207 C GLN A 33 8.333 1.436 -10.432 1.00 0.00 C ATOM 208 O GLN A 33 7.217 1.663 -10.851 1.00 0.00 O ATOM 209 CB GLN A 33 9.611 1.492 -8.266 1.00 0.00 C ATOM 210 CG GLN A 33 10.144 0.570 -7.168 1.00 0.00 C ATOM 211 CD GLN A 33 10.881 1.400 -6.117 1.00 0.00 C ATOM 212 OE1 GLN A 33 10.271 1.943 -5.217 1.00 0.00 O ATOM 213 NE2 GLN A 33 12.178 1.528 -6.194 1.00 0.00 N ATOM 0 H GLN A 33 10.049 -0.735 -9.123 1.00 0.00 H new ATOM 0 HA GLN A 33 7.573 0.778 -8.573 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.426 1.804 -8.919 1.00 0.00 H new ATOM 0 HB3 GLN A 33 9.193 2.396 -7.823 1.00 0.00 H new ATOM 0 HG2 GLN A 33 9.321 0.025 -6.705 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.817 -0.173 -7.597 1.00 0.00 H new ATOM 0 HE21 GLN A 33 12.691 1.073 -6.949 1.00 0.00 H new ATOM 0 HE22 GLN A 33 12.678 2.083 -5.499 1.00 0.00 H new ATOM 222 N GLU A 34 9.387 1.759 -11.123 1.00 0.00 N ATOM 223 CA GLU A 34 9.208 2.410 -12.445 1.00 0.00 C ATOM 224 C GLU A 34 8.148 1.656 -13.236 1.00 0.00 C ATOM 225 O GLU A 34 7.190 2.230 -13.708 1.00 0.00 O ATOM 226 CB GLU A 34 10.569 2.324 -13.129 1.00 0.00 C ATOM 227 CG GLU A 34 10.873 3.662 -13.800 1.00 0.00 C ATOM 228 CD GLU A 34 11.390 3.418 -15.219 1.00 0.00 C ATOM 229 OE1 GLU A 34 10.716 2.726 -15.963 1.00 0.00 O ATOM 230 OE2 GLU A 34 12.453 3.927 -15.537 1.00 0.00 O ATOM 0 H GLU A 34 10.353 1.603 -10.834 1.00 0.00 H new ATOM 0 HA GLU A 34 8.877 3.445 -12.364 1.00 0.00 H new ATOM 0 HB2 GLU A 34 11.343 2.084 -12.400 1.00 0.00 H new ATOM 0 HB3 GLU A 34 10.569 1.523 -13.869 1.00 0.00 H new ATOM 0 HG2 GLU A 34 9.974 4.278 -13.830 1.00 0.00 H new ATOM 0 HG3 GLU A 34 11.616 4.211 -13.221 1.00 0.00 H new ATOM 237 N GLY A 35 8.297 0.371 -13.362 1.00 0.00 N ATOM 238 CA GLY A 35 7.278 -0.417 -14.101 1.00 0.00 C ATOM 239 C GLY A 35 5.906 -0.016 -13.578 1.00 0.00 C ATOM 240 O GLY A 35 4.929 0.002 -14.303 1.00 0.00 O ATOM 0 H GLY A 35 9.078 -0.167 -12.987 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.349 -0.224 -15.171 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.444 -1.485 -13.958 1.00 0.00 H new ATOM 244 N LEU A 36 5.828 0.344 -12.326 1.00 0.00 N ATOM 245 CA LEU A 36 4.535 0.775 -11.773 1.00 0.00 C ATOM 246 C LEU A 36 4.312 2.228 -12.203 1.00 0.00 C ATOM 247 O LEU A 36 3.215 2.630 -12.536 1.00 0.00 O ATOM 248 CB LEU A 36 4.701 0.600 -10.259 1.00 0.00 C ATOM 249 CG LEU A 36 4.210 1.829 -9.508 1.00 0.00 C ATOM 250 CD1 LEU A 36 2.754 2.103 -9.887 1.00 0.00 C ATOM 251 CD2 LEU A 36 4.319 1.558 -8.010 1.00 0.00 C ATOM 0 H LEU A 36 6.609 0.355 -11.670 1.00 0.00 H new ATOM 0 HA LEU A 36 3.665 0.215 -12.115 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.146 -0.278 -9.928 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.750 0.421 -10.023 1.00 0.00 H new ATOM 0 HG LEU A 36 4.813 2.699 -9.767 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.398 2.983 -9.351 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.684 2.279 -10.960 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.140 1.243 -9.620 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.971 2.430 -7.456 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.706 0.695 -7.751 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.358 1.355 -7.752 1.00 0.00 H new ATOM 263 N ARG A 37 5.364 3.009 -12.242 1.00 0.00 N ATOM 264 CA ARG A 37 5.224 4.411 -12.698 1.00 0.00 C ATOM 265 C ARG A 37 4.716 4.392 -14.124 1.00 0.00 C ATOM 266 O ARG A 37 4.042 5.290 -14.588 1.00 0.00 O ATOM 267 CB ARG A 37 6.635 4.986 -12.632 1.00 0.00 C ATOM 268 CG ARG A 37 7.131 4.883 -11.199 1.00 0.00 C ATOM 269 CD ARG A 37 6.854 6.206 -10.487 1.00 0.00 C ATOM 270 NE ARG A 37 8.196 6.705 -10.073 1.00 0.00 N ATOM 271 CZ ARG A 37 8.721 7.738 -10.674 1.00 0.00 C ATOM 272 NH1 ARG A 37 8.647 7.846 -11.972 1.00 0.00 N ATOM 273 NH2 ARG A 37 9.324 8.662 -9.977 1.00 0.00 N ATOM 0 H ARG A 37 6.308 2.729 -11.977 1.00 0.00 H new ATOM 0 HA ARG A 37 4.530 5.001 -12.099 1.00 0.00 H new ATOM 0 HB2 ARG A 37 7.298 4.440 -13.303 1.00 0.00 H new ATOM 0 HB3 ARG A 37 6.636 6.026 -12.959 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.629 4.064 -10.684 1.00 0.00 H new ATOM 0 HG3 ARG A 37 8.198 4.662 -11.184 1.00 0.00 H new ATOM 0 HD2 ARG A 37 6.356 6.914 -11.149 1.00 0.00 H new ATOM 0 HD3 ARG A 37 6.202 6.062 -9.625 1.00 0.00 H new ATOM 0 HE ARG A 37 8.704 6.240 -9.321 1.00 0.00 H new ATOM 0 HH11 ARG A 37 8.179 7.123 -12.518 1.00 0.00 H new ATOM 0 HH12 ARG A 37 9.057 8.654 -12.441 1.00 0.00 H new ATOM 0 HH21 ARG A 37 9.385 8.577 -8.962 1.00 0.00 H new ATOM 0 HH22 ARG A 37 9.734 9.469 -10.447 1.00 0.00 H new ATOM 287 N GLU A 38 5.040 3.344 -14.803 1.00 0.00 N ATOM 288 CA GLU A 38 4.596 3.180 -16.204 1.00 0.00 C ATOM 289 C GLU A 38 3.212 2.551 -16.202 1.00 0.00 C ATOM 290 O GLU A 38 2.478 2.616 -17.168 1.00 0.00 O ATOM 291 CB GLU A 38 5.601 2.224 -16.861 1.00 0.00 C ATOM 292 CG GLU A 38 7.001 2.448 -16.292 1.00 0.00 C ATOM 293 CD GLU A 38 8.006 2.572 -17.439 1.00 0.00 C ATOM 294 OE1 GLU A 38 8.114 3.653 -17.994 1.00 0.00 O ATOM 295 OE2 GLU A 38 8.651 1.582 -17.744 1.00 0.00 O ATOM 0 H GLU A 38 5.606 2.576 -14.441 1.00 0.00 H new ATOM 0 HA GLU A 38 4.550 4.129 -16.738 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.294 1.192 -16.692 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.611 2.382 -17.940 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.017 3.351 -15.682 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.277 1.619 -15.641 1.00 0.00 H new ATOM 302 N TYR A 39 2.857 1.924 -15.114 1.00 0.00 N ATOM 303 CA TYR A 39 1.526 1.268 -15.043 1.00 0.00 C ATOM 304 C TYR A 39 0.423 2.294 -14.779 1.00 0.00 C ATOM 305 O TYR A 39 -0.680 2.174 -15.273 1.00 0.00 O ATOM 306 CB TYR A 39 1.611 0.277 -13.887 1.00 0.00 C ATOM 307 CG TYR A 39 0.323 -0.506 -13.830 1.00 0.00 C ATOM 308 CD1 TYR A 39 -0.849 0.111 -13.375 1.00 0.00 C ATOM 309 CD2 TYR A 39 0.294 -1.841 -14.248 1.00 0.00 C ATOM 310 CE1 TYR A 39 -2.050 -0.609 -13.336 1.00 0.00 C ATOM 311 CE2 TYR A 39 -0.907 -2.562 -14.208 1.00 0.00 C ATOM 312 CZ TYR A 39 -2.078 -1.945 -13.752 1.00 0.00 C ATOM 313 OH TYR A 39 -3.261 -2.654 -13.714 1.00 0.00 O ATOM 0 H TYR A 39 3.431 1.839 -14.275 1.00 0.00 H new ATOM 0 HA TYR A 39 1.280 0.775 -15.984 1.00 0.00 H new ATOM 0 HB2 TYR A 39 2.457 -0.396 -14.027 1.00 0.00 H new ATOM 0 HB3 TYR A 39 1.775 0.805 -12.947 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -0.827 1.142 -13.054 1.00 0.00 H new ATOM 0 HD2 TYR A 39 1.197 -2.316 -14.602 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -2.954 -0.133 -12.985 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -0.929 -3.593 -14.529 1.00 0.00 H new ATOM 0 HH TYR A 39 -3.762 -2.499 -14.542 1.00 0.00 H new ATOM 323 N PHE A 40 0.709 3.299 -14.005 1.00 0.00 N ATOM 324 CA PHE A 40 -0.325 4.329 -13.713 1.00 0.00 C ATOM 325 C PHE A 40 0.039 5.628 -14.423 1.00 0.00 C ATOM 326 O PHE A 40 -0.806 6.453 -14.707 1.00 0.00 O ATOM 327 CB PHE A 40 -0.299 4.511 -12.196 1.00 0.00 C ATOM 328 CG PHE A 40 -1.080 3.393 -11.545 1.00 0.00 C ATOM 329 CD1 PHE A 40 -2.478 3.435 -11.538 1.00 0.00 C ATOM 330 CD2 PHE A 40 -0.408 2.316 -10.948 1.00 0.00 C ATOM 331 CE1 PHE A 40 -3.207 2.406 -10.938 1.00 0.00 C ATOM 332 CE2 PHE A 40 -1.139 1.283 -10.345 1.00 0.00 C ATOM 333 CZ PHE A 40 -2.539 1.328 -10.340 1.00 0.00 C ATOM 0 H PHE A 40 1.614 3.453 -13.561 1.00 0.00 H new ATOM 0 HA PHE A 40 -1.317 4.038 -14.058 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.730 4.509 -11.836 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -0.729 5.476 -11.927 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.995 4.265 -11.997 1.00 0.00 H new ATOM 0 HD2 PHE A 40 0.671 2.283 -10.953 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -4.286 2.441 -10.935 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -0.623 0.453 -9.885 1.00 0.00 H new ATOM 0 HZ PHE A 40 -3.104 0.533 -9.876 1.00 0.00 H new ATOM 343 N GLY A 41 1.293 5.804 -14.734 1.00 0.00 N ATOM 344 CA GLY A 41 1.708 7.039 -15.451 1.00 0.00 C ATOM 345 C GLY A 41 1.314 6.904 -16.922 1.00 0.00 C ATOM 346 O GLY A 41 1.488 7.812 -17.712 1.00 0.00 O ATOM 0 H GLY A 41 2.045 5.148 -14.523 1.00 0.00 H new ATOM 0 HA2 GLY A 41 1.228 7.912 -15.009 1.00 0.00 H new ATOM 0 HA3 GLY A 41 2.784 7.186 -15.359 1.00 0.00 H new ATOM 350 N GLN A 42 0.783 5.768 -17.293 1.00 0.00 N ATOM 351 CA GLN A 42 0.375 5.552 -18.703 1.00 0.00 C ATOM 352 C GLN A 42 -0.902 6.336 -19.009 1.00 0.00 C ATOM 353 O GLN A 42 -0.980 7.065 -19.978 1.00 0.00 O ATOM 354 CB GLN A 42 0.121 4.048 -18.813 1.00 0.00 C ATOM 355 CG GLN A 42 -0.673 3.755 -20.087 1.00 0.00 C ATOM 356 CD GLN A 42 -0.645 2.253 -20.372 1.00 0.00 C ATOM 357 OE1 GLN A 42 0.364 1.721 -20.791 1.00 0.00 O ATOM 358 NE2 GLN A 42 -1.719 1.541 -20.161 1.00 0.00 N ATOM 0 H GLN A 42 0.615 4.977 -16.671 1.00 0.00 H new ATOM 0 HA GLN A 42 1.132 5.891 -19.410 1.00 0.00 H new ATOM 0 HB2 GLN A 42 1.068 3.509 -18.830 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -0.429 3.697 -17.940 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -1.702 4.095 -19.973 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -0.248 4.303 -20.927 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -2.566 1.988 -19.809 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -1.711 0.538 -20.348 1.00 0.00 H new ATOM 367 N PHE A 43 -1.905 6.191 -18.187 1.00 0.00 N ATOM 368 CA PHE A 43 -3.176 6.931 -18.430 1.00 0.00 C ATOM 369 C PHE A 43 -3.283 8.122 -17.478 1.00 0.00 C ATOM 370 O PHE A 43 -4.330 8.723 -17.337 1.00 0.00 O ATOM 371 CB PHE A 43 -4.302 5.924 -18.171 1.00 0.00 C ATOM 372 CG PHE A 43 -4.025 5.128 -16.916 1.00 0.00 C ATOM 373 CD1 PHE A 43 -4.036 5.756 -15.663 1.00 0.00 C ATOM 374 CD2 PHE A 43 -3.770 3.753 -17.006 1.00 0.00 C ATOM 375 CE1 PHE A 43 -3.789 5.010 -14.504 1.00 0.00 C ATOM 376 CE2 PHE A 43 -3.526 3.009 -15.847 1.00 0.00 C ATOM 377 CZ PHE A 43 -3.535 3.636 -14.596 1.00 0.00 C ATOM 0 H PHE A 43 -1.900 5.594 -17.360 1.00 0.00 H new ATOM 0 HA PHE A 43 -3.227 7.328 -19.444 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -5.252 6.450 -18.073 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -4.397 5.250 -19.022 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -4.235 6.815 -15.591 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -3.762 3.268 -17.971 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -3.794 5.495 -13.539 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -3.330 1.949 -15.918 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.346 3.060 -13.702 1.00 0.00 H new ATOM 387 N GLY A 44 -2.209 8.471 -16.824 1.00 0.00 N ATOM 388 CA GLY A 44 -2.255 9.628 -15.885 1.00 0.00 C ATOM 389 C GLY A 44 -0.880 10.297 -15.823 1.00 0.00 C ATOM 390 O GLY A 44 -0.423 10.893 -16.777 1.00 0.00 O ATOM 0 H GLY A 44 -1.304 8.007 -16.899 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -3.005 10.347 -16.215 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -2.551 9.291 -14.892 1.00 0.00 H new ATOM 394 N GLU A 45 -0.221 10.195 -14.704 1.00 0.00 N ATOM 395 CA GLU A 45 1.122 10.815 -14.558 1.00 0.00 C ATOM 396 C GLU A 45 1.625 10.608 -13.127 1.00 0.00 C ATOM 397 O GLU A 45 1.174 11.251 -12.201 1.00 0.00 O ATOM 398 CB GLU A 45 0.920 12.301 -14.855 1.00 0.00 C ATOM 399 CG GLU A 45 -0.253 12.835 -14.030 1.00 0.00 C ATOM 400 CD GLU A 45 0.257 13.883 -13.038 1.00 0.00 C ATOM 401 OE1 GLU A 45 1.312 14.442 -13.288 1.00 0.00 O ATOM 402 OE2 GLU A 45 -0.417 14.108 -12.046 1.00 0.00 O ATOM 0 H GLU A 45 -0.560 9.704 -13.877 1.00 0.00 H new ATOM 0 HA GLU A 45 1.861 10.377 -15.229 1.00 0.00 H new ATOM 0 HB2 GLU A 45 1.827 12.856 -14.617 1.00 0.00 H new ATOM 0 HB3 GLU A 45 0.726 12.447 -15.918 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -1.003 13.275 -14.687 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.737 12.018 -13.495 1.00 0.00 H new ATOM 409 N VAL A 46 2.544 9.702 -12.939 1.00 0.00 N ATOM 410 CA VAL A 46 3.061 9.438 -11.568 1.00 0.00 C ATOM 411 C VAL A 46 4.274 10.319 -11.259 1.00 0.00 C ATOM 412 O VAL A 46 5.154 10.492 -12.079 1.00 0.00 O ATOM 413 CB VAL A 46 3.465 7.965 -11.579 1.00 0.00 C ATOM 414 CG1 VAL A 46 4.058 7.589 -10.221 1.00 0.00 C ATOM 415 CG2 VAL A 46 2.232 7.101 -11.854 1.00 0.00 C ATOM 0 H VAL A 46 2.959 9.133 -13.676 1.00 0.00 H new ATOM 0 HA VAL A 46 2.315 9.660 -10.805 1.00 0.00 H new ATOM 0 HB VAL A 46 4.208 7.797 -12.359 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.346 6.538 -10.228 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.936 8.205 -10.024 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.315 7.756 -9.441 1.00 0.00 H new ATOM 0 HG21 VAL A 46 2.519 6.049 -11.862 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.489 7.268 -11.074 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.808 7.369 -12.822 1.00 0.00 H new ATOM 425 N LYS A 47 4.331 10.859 -10.074 1.00 0.00 N ATOM 426 CA LYS A 47 5.492 11.712 -9.694 1.00 0.00 C ATOM 427 C LYS A 47 6.444 10.901 -8.814 1.00 0.00 C ATOM 428 O LYS A 47 7.633 11.146 -8.769 1.00 0.00 O ATOM 429 CB LYS A 47 4.892 12.876 -8.906 1.00 0.00 C ATOM 430 CG LYS A 47 5.917 14.007 -8.805 1.00 0.00 C ATOM 431 CD LYS A 47 5.262 15.234 -8.168 1.00 0.00 C ATOM 432 CE LYS A 47 4.105 15.708 -9.048 1.00 0.00 C ATOM 433 NZ LYS A 47 4.193 17.195 -9.030 1.00 0.00 N ATOM 0 H LYS A 47 3.622 10.746 -9.350 1.00 0.00 H new ATOM 0 HA LYS A 47 6.058 12.064 -10.556 1.00 0.00 H new ATOM 0 HB2 LYS A 47 3.987 13.234 -9.398 1.00 0.00 H new ATOM 0 HB3 LYS A 47 4.603 12.543 -7.909 1.00 0.00 H new ATOM 0 HG2 LYS A 47 6.771 13.686 -8.208 1.00 0.00 H new ATOM 0 HG3 LYS A 47 6.297 14.257 -9.796 1.00 0.00 H new ATOM 0 HD2 LYS A 47 4.897 14.988 -7.171 1.00 0.00 H new ATOM 0 HD3 LYS A 47 5.995 16.032 -8.052 1.00 0.00 H new ATOM 0 HE2 LYS A 47 4.195 15.319 -10.062 1.00 0.00 H new ATOM 0 HE3 LYS A 47 3.146 15.364 -8.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 3.430 17.595 -9.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 4.097 17.537 -8.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 5.113 17.493 -9.412 1.00 0.00 H new ATOM 447 N GLU A 48 5.920 9.928 -8.118 1.00 0.00 N ATOM 448 CA GLU A 48 6.781 9.085 -7.240 1.00 0.00 C ATOM 449 C GLU A 48 6.009 7.839 -6.799 1.00 0.00 C ATOM 450 O GLU A 48 4.794 7.834 -6.757 1.00 0.00 O ATOM 451 CB GLU A 48 7.111 9.968 -6.036 1.00 0.00 C ATOM 452 CG GLU A 48 8.292 9.366 -5.273 1.00 0.00 C ATOM 453 CD GLU A 48 9.553 9.446 -6.135 1.00 0.00 C ATOM 454 OE1 GLU A 48 9.486 10.050 -7.193 1.00 0.00 O ATOM 455 OE2 GLU A 48 10.564 8.900 -5.723 1.00 0.00 O ATOM 0 H GLU A 48 4.931 9.680 -8.120 1.00 0.00 H new ATOM 0 HA GLU A 48 7.683 8.742 -7.747 1.00 0.00 H new ATOM 0 HB2 GLU A 48 7.354 10.977 -6.367 1.00 0.00 H new ATOM 0 HB3 GLU A 48 6.243 10.048 -5.381 1.00 0.00 H new ATOM 0 HG2 GLU A 48 8.445 9.902 -4.337 1.00 0.00 H new ATOM 0 HG3 GLU A 48 8.081 8.328 -5.015 1.00 0.00 H new ATOM 462 N CYS A 49 6.700 6.780 -6.473 1.00 0.00 N ATOM 463 CA CYS A 49 5.992 5.540 -6.043 1.00 0.00 C ATOM 464 C CYS A 49 6.833 4.760 -5.030 1.00 0.00 C ATOM 465 O CYS A 49 7.956 5.113 -4.734 1.00 0.00 O ATOM 466 CB CYS A 49 5.817 4.724 -7.322 1.00 0.00 C ATOM 467 SG CYS A 49 7.431 4.476 -8.103 1.00 0.00 S ATOM 0 H CYS A 49 7.718 6.720 -6.486 1.00 0.00 H new ATOM 0 HA CYS A 49 5.041 5.762 -5.558 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.360 3.761 -7.093 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.145 5.241 -8.007 1.00 0.00 H new ATOM 0 HG CYS A 49 7.431 3.348 -8.750 1.00 0.00 H new ATOM 473 N LEU A 50 6.292 3.696 -4.498 1.00 0.00 N ATOM 474 CA LEU A 50 7.052 2.885 -3.505 1.00 0.00 C ATOM 475 C LEU A 50 6.607 1.416 -3.579 1.00 0.00 C ATOM 476 O LEU A 50 5.436 1.118 -3.599 1.00 0.00 O ATOM 477 CB LEU A 50 6.725 3.539 -2.148 1.00 0.00 C ATOM 478 CG LEU A 50 5.948 2.591 -1.225 1.00 0.00 C ATOM 479 CD1 LEU A 50 6.906 1.567 -0.617 1.00 0.00 C ATOM 480 CD2 LEU A 50 5.295 3.407 -0.107 1.00 0.00 C ATOM 0 H LEU A 50 5.355 3.354 -4.709 1.00 0.00 H new ATOM 0 HA LEU A 50 8.128 2.872 -3.681 1.00 0.00 H new ATOM 0 HB2 LEU A 50 7.651 3.842 -1.659 1.00 0.00 H new ATOM 0 HB3 LEU A 50 6.140 4.444 -2.313 1.00 0.00 H new ATOM 0 HG LEU A 50 5.181 2.069 -1.797 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.352 0.895 0.038 1.00 0.00 H new ATOM 0 HD12 LEU A 50 7.377 0.991 -1.414 1.00 0.00 H new ATOM 0 HD13 LEU A 50 7.674 2.084 -0.041 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.741 2.741 0.554 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.066 3.925 0.464 1.00 0.00 H new ATOM 0 HD23 LEU A 50 4.613 4.138 -0.541 1.00 0.00 H new ATOM 492 N VAL A 51 7.526 0.494 -3.634 1.00 0.00 N ATOM 493 CA VAL A 51 7.111 -0.937 -3.715 1.00 0.00 C ATOM 494 C VAL A 51 7.822 -1.782 -2.658 1.00 0.00 C ATOM 495 O VAL A 51 8.956 -1.533 -2.299 1.00 0.00 O ATOM 496 CB VAL A 51 7.505 -1.396 -5.117 1.00 0.00 C ATOM 497 CG1 VAL A 51 7.054 -2.844 -5.324 1.00 0.00 C ATOM 498 CG2 VAL A 51 6.823 -0.500 -6.152 1.00 0.00 C ATOM 0 H VAL A 51 8.532 0.663 -3.627 1.00 0.00 H new ATOM 0 HA VAL A 51 6.043 -1.050 -3.531 1.00 0.00 H new ATOM 0 HB VAL A 51 8.587 -1.331 -5.232 1.00 0.00 H new ATOM 0 HG11 VAL A 51 7.335 -3.173 -6.325 1.00 0.00 H new ATOM 0 HG12 VAL A 51 7.534 -3.484 -4.584 1.00 0.00 H new ATOM 0 HG13 VAL A 51 5.972 -2.908 -5.211 1.00 0.00 H new ATOM 0 HG21 VAL A 51 7.102 -0.825 -7.154 1.00 0.00 H new ATOM 0 HG22 VAL A 51 5.741 -0.569 -6.036 1.00 0.00 H new ATOM 0 HG23 VAL A 51 7.139 0.533 -6.004 1.00 0.00 H new ATOM 508 N MET A 52 7.154 -2.788 -2.165 1.00 0.00 N ATOM 509 CA MET A 52 7.763 -3.672 -1.135 1.00 0.00 C ATOM 510 C MET A 52 7.239 -5.101 -1.325 1.00 0.00 C ATOM 511 O MET A 52 6.112 -5.309 -1.733 1.00 0.00 O ATOM 512 CB MET A 52 7.323 -3.064 0.209 1.00 0.00 C ATOM 513 CG MET A 52 6.824 -4.149 1.171 1.00 0.00 C ATOM 514 SD MET A 52 6.835 -3.508 2.863 1.00 0.00 S ATOM 515 CE MET A 52 5.928 -4.876 3.625 1.00 0.00 C ATOM 0 H MET A 52 6.202 -3.037 -2.435 1.00 0.00 H new ATOM 0 HA MET A 52 8.850 -3.732 -1.195 1.00 0.00 H new ATOM 0 HB2 MET A 52 8.159 -2.530 0.661 1.00 0.00 H new ATOM 0 HB3 MET A 52 6.532 -2.333 0.039 1.00 0.00 H new ATOM 0 HG2 MET A 52 5.816 -4.459 0.895 1.00 0.00 H new ATOM 0 HG3 MET A 52 7.459 -5.032 1.101 1.00 0.00 H new ATOM 0 HE1 MET A 52 5.123 -4.479 4.243 1.00 0.00 H new ATOM 0 HE2 MET A 52 5.508 -5.513 2.846 1.00 0.00 H new ATOM 0 HE3 MET A 52 6.606 -5.462 4.245 1.00 0.00 H new ATOM 689 N GLY A 62 3.053 -7.926 -0.623 1.00 0.00 N ATOM 690 CA GLY A 62 3.592 -7.348 -1.884 1.00 0.00 C ATOM 691 C GLY A 62 2.654 -6.251 -2.382 1.00 0.00 C ATOM 692 O GLY A 62 1.622 -6.518 -2.966 1.00 0.00 O ATOM 0 HA2 GLY A 62 4.588 -6.940 -1.713 1.00 0.00 H new ATOM 0 HA3 GLY A 62 3.692 -8.127 -2.640 1.00 0.00 H new ATOM 696 N PHE A 63 3.003 -5.014 -2.163 1.00 0.00 N ATOM 697 CA PHE A 63 2.123 -3.909 -2.632 1.00 0.00 C ATOM 698 C PHE A 63 2.959 -2.759 -3.184 1.00 0.00 C ATOM 699 O PHE A 63 4.150 -2.882 -3.392 1.00 0.00 O ATOM 700 CB PHE A 63 1.342 -3.456 -1.402 1.00 0.00 C ATOM 701 CG PHE A 63 2.297 -2.973 -0.336 1.00 0.00 C ATOM 702 CD1 PHE A 63 2.795 -1.666 -0.385 1.00 0.00 C ATOM 703 CD2 PHE A 63 2.678 -3.830 0.703 1.00 0.00 C ATOM 704 CE1 PHE A 63 3.676 -1.215 0.606 1.00 0.00 C ATOM 705 CE2 PHE A 63 3.560 -3.379 1.693 1.00 0.00 C ATOM 706 CZ PHE A 63 4.059 -2.071 1.644 1.00 0.00 C ATOM 0 H PHE A 63 3.854 -4.722 -1.683 1.00 0.00 H new ATOM 0 HA PHE A 63 1.460 -4.235 -3.434 1.00 0.00 H new ATOM 0 HB2 PHE A 63 0.651 -2.657 -1.673 1.00 0.00 H new ATOM 0 HB3 PHE A 63 0.741 -4.280 -1.018 1.00 0.00 H new ATOM 0 HD1 PHE A 63 2.500 -1.005 -1.187 1.00 0.00 H new ATOM 0 HD2 PHE A 63 2.292 -4.838 0.741 1.00 0.00 H new ATOM 0 HE1 PHE A 63 4.060 -0.206 0.569 1.00 0.00 H new ATOM 0 HE2 PHE A 63 3.856 -4.040 2.494 1.00 0.00 H new ATOM 0 HZ PHE A 63 4.739 -1.723 2.407 1.00 0.00 H new ATOM 716 N GLY A 64 2.342 -1.641 -3.423 1.00 0.00 N ATOM 717 CA GLY A 64 3.098 -0.482 -3.964 1.00 0.00 C ATOM 718 C GLY A 64 2.380 0.818 -3.610 1.00 0.00 C ATOM 719 O GLY A 64 1.346 0.817 -2.976 1.00 0.00 O ATOM 0 H GLY A 64 1.347 -1.478 -3.268 1.00 0.00 H new ATOM 0 HA2 GLY A 64 4.108 -0.473 -3.555 1.00 0.00 H new ATOM 0 HA3 GLY A 64 3.193 -0.572 -5.046 1.00 0.00 H new ATOM 723 N PHE A 65 2.928 1.925 -4.013 1.00 0.00 N ATOM 724 CA PHE A 65 2.304 3.238 -3.710 1.00 0.00 C ATOM 725 C PHE A 65 2.620 4.204 -4.845 1.00 0.00 C ATOM 726 O PHE A 65 3.661 4.120 -5.466 1.00 0.00 O ATOM 727 CB PHE A 65 2.958 3.683 -2.406 1.00 0.00 C ATOM 728 CG PHE A 65 2.195 3.100 -1.239 1.00 0.00 C ATOM 729 CD1 PHE A 65 0.901 3.554 -0.939 1.00 0.00 C ATOM 730 CD2 PHE A 65 2.785 2.105 -0.450 1.00 0.00 C ATOM 731 CE1 PHE A 65 0.208 3.011 0.150 1.00 0.00 C ATOM 732 CE2 PHE A 65 2.090 1.566 0.634 1.00 0.00 C ATOM 733 CZ PHE A 65 0.804 2.017 0.934 1.00 0.00 C ATOM 0 H PHE A 65 3.795 1.977 -4.548 1.00 0.00 H new ATOM 0 HA PHE A 65 1.219 3.195 -3.613 1.00 0.00 H new ATOM 0 HB2 PHE A 65 3.997 3.354 -2.376 1.00 0.00 H new ATOM 0 HB3 PHE A 65 2.966 4.771 -2.343 1.00 0.00 H new ATOM 0 HD1 PHE A 65 0.441 4.320 -1.546 1.00 0.00 H new ATOM 0 HD2 PHE A 65 3.780 1.754 -0.681 1.00 0.00 H new ATOM 0 HE1 PHE A 65 -0.787 3.360 0.385 1.00 0.00 H new ATOM 0 HE2 PHE A 65 2.548 0.799 1.241 1.00 0.00 H new ATOM 0 HZ PHE A 65 0.268 1.598 1.773 1.00 0.00 H new ATOM 743 N VAL A 66 1.732 5.101 -5.153 1.00 0.00 N ATOM 744 CA VAL A 66 2.006 6.028 -6.283 1.00 0.00 C ATOM 745 C VAL A 66 1.364 7.397 -6.047 1.00 0.00 C ATOM 746 O VAL A 66 0.169 7.560 -6.165 1.00 0.00 O ATOM 747 CB VAL A 66 1.375 5.332 -7.489 1.00 0.00 C ATOM 748 CG1 VAL A 66 1.878 5.986 -8.774 1.00 0.00 C ATOM 749 CG2 VAL A 66 1.766 3.848 -7.482 1.00 0.00 C ATOM 0 H VAL A 66 0.838 5.233 -4.679 1.00 0.00 H new ATOM 0 HA VAL A 66 3.071 6.221 -6.414 1.00 0.00 H new ATOM 0 HB VAL A 66 0.290 5.423 -7.437 1.00 0.00 H new ATOM 0 HG11 VAL A 66 1.429 5.490 -9.635 1.00 0.00 H new ATOM 0 HG12 VAL A 66 1.602 7.041 -8.778 1.00 0.00 H new ATOM 0 HG13 VAL A 66 2.963 5.895 -8.828 1.00 0.00 H new ATOM 0 HG21 VAL A 66 1.317 3.349 -8.341 1.00 0.00 H new ATOM 0 HG22 VAL A 66 2.851 3.757 -7.536 1.00 0.00 H new ATOM 0 HG23 VAL A 66 1.408 3.382 -6.564 1.00 0.00 H new ATOM 759 N THR A 67 2.151 8.386 -5.728 1.00 0.00 N ATOM 760 CA THR A 67 1.581 9.744 -5.500 1.00 0.00 C ATOM 761 C THR A 67 1.383 10.461 -6.837 1.00 0.00 C ATOM 762 O THR A 67 1.902 11.536 -7.060 1.00 0.00 O ATOM 763 CB THR A 67 2.618 10.475 -4.646 1.00 0.00 C ATOM 764 OG1 THR A 67 2.904 9.705 -3.487 1.00 0.00 O ATOM 765 CG2 THR A 67 2.067 11.840 -4.231 1.00 0.00 C ATOM 0 H THR A 67 3.162 8.314 -5.615 1.00 0.00 H new ATOM 0 HA THR A 67 0.608 9.707 -5.010 1.00 0.00 H new ATOM 0 HB THR A 67 3.532 10.614 -5.223 1.00 0.00 H new ATOM 0 HG1 THR A 67 3.570 10.172 -2.940 1.00 0.00 H new ATOM 0 HG21 THR A 67 2.806 12.361 -3.622 1.00 0.00 H new ATOM 0 HG22 THR A 67 1.849 12.430 -5.121 1.00 0.00 H new ATOM 0 HG23 THR A 67 1.153 11.703 -3.653 1.00 0.00 H new ATOM 773 N PHE A 68 0.638 9.869 -7.731 1.00 0.00 N ATOM 774 CA PHE A 68 0.409 10.513 -9.056 1.00 0.00 C ATOM 775 C PHE A 68 -0.766 11.497 -8.986 1.00 0.00 C ATOM 776 O PHE A 68 -0.969 12.164 -7.990 1.00 0.00 O ATOM 777 CB PHE A 68 0.110 9.360 -10.021 1.00 0.00 C ATOM 778 CG PHE A 68 -1.230 8.713 -9.717 1.00 0.00 C ATOM 779 CD1 PHE A 68 -1.917 8.990 -8.522 1.00 0.00 C ATOM 780 CD2 PHE A 68 -1.783 7.818 -10.644 1.00 0.00 C ATOM 781 CE1 PHE A 68 -3.149 8.375 -8.266 1.00 0.00 C ATOM 782 CE2 PHE A 68 -3.014 7.205 -10.383 1.00 0.00 C ATOM 783 CZ PHE A 68 -3.697 7.484 -9.195 1.00 0.00 C ATOM 0 H PHE A 68 0.178 8.968 -7.601 1.00 0.00 H new ATOM 0 HA PHE A 68 1.272 11.093 -9.382 1.00 0.00 H new ATOM 0 HB2 PHE A 68 0.111 9.732 -11.046 1.00 0.00 H new ATOM 0 HB3 PHE A 68 0.900 8.612 -9.952 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -1.495 9.676 -7.802 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -1.257 7.601 -11.562 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -3.677 8.589 -7.349 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -3.437 6.516 -11.099 1.00 0.00 H new ATOM 0 HZ PHE A 68 -4.647 7.012 -8.995 1.00 0.00 H new ATOM 839 N ALA A 72 -8.594 12.942 -12.807 1.00 0.00 N ATOM 840 CA ALA A 72 -9.006 11.944 -13.837 1.00 0.00 C ATOM 841 C ALA A 72 -8.239 10.638 -13.626 1.00 0.00 C ATOM 842 O ALA A 72 -8.661 9.577 -14.048 1.00 0.00 O ATOM 843 CB ALA A 72 -8.630 12.577 -15.179 1.00 0.00 C ATOM 0 HA ALA A 72 -10.069 11.707 -13.787 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -8.903 11.901 -15.989 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -9.163 13.520 -15.298 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -7.556 12.761 -15.206 1.00 0.00 H new ATOM 849 N GLY A 73 -7.113 10.711 -12.971 1.00 0.00 N ATOM 850 CA GLY A 73 -6.311 9.482 -12.724 1.00 0.00 C ATOM 851 C GLY A 73 -7.149 8.475 -11.934 1.00 0.00 C ATOM 852 O GLY A 73 -7.323 7.347 -12.343 1.00 0.00 O ATOM 0 H GLY A 73 -6.714 11.571 -12.596 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -5.995 9.045 -13.671 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -5.406 9.731 -12.171 1.00 0.00 H new ATOM 856 N VAL A 74 -7.670 8.871 -10.805 1.00 0.00 N ATOM 857 CA VAL A 74 -8.495 7.927 -9.995 1.00 0.00 C ATOM 858 C VAL A 74 -9.481 7.175 -10.894 1.00 0.00 C ATOM 859 O VAL A 74 -9.728 6.000 -10.713 1.00 0.00 O ATOM 860 CB VAL A 74 -9.246 8.809 -8.998 1.00 0.00 C ATOM 861 CG1 VAL A 74 -10.312 7.975 -8.282 1.00 0.00 C ATOM 862 CG2 VAL A 74 -8.262 9.365 -7.966 1.00 0.00 C ATOM 0 H VAL A 74 -7.561 9.804 -10.408 1.00 0.00 H new ATOM 0 HA VAL A 74 -7.885 7.175 -9.495 1.00 0.00 H new ATOM 0 HB VAL A 74 -9.722 9.633 -9.530 1.00 0.00 H new ATOM 0 HG11 VAL A 74 -10.848 8.603 -7.571 1.00 0.00 H new ATOM 0 HG12 VAL A 74 -11.014 7.575 -9.014 1.00 0.00 H new ATOM 0 HG13 VAL A 74 -9.834 7.152 -7.751 1.00 0.00 H new ATOM 0 HG21 VAL A 74 -8.797 9.994 -7.255 1.00 0.00 H new ATOM 0 HG22 VAL A 74 -7.787 8.540 -7.435 1.00 0.00 H new ATOM 0 HG23 VAL A 74 -7.500 9.957 -8.472 1.00 0.00 H new ATOM 872 N ASP A 75 -10.049 7.845 -11.861 1.00 0.00 N ATOM 873 CA ASP A 75 -11.019 7.168 -12.769 1.00 0.00 C ATOM 874 C ASP A 75 -10.310 6.098 -13.600 1.00 0.00 C ATOM 875 O ASP A 75 -10.462 4.912 -13.372 1.00 0.00 O ATOM 876 CB ASP A 75 -11.557 8.277 -13.672 1.00 0.00 C ATOM 877 CG ASP A 75 -12.545 9.141 -12.886 1.00 0.00 C ATOM 878 OD1 ASP A 75 -13.711 8.783 -12.843 1.00 0.00 O ATOM 879 OD2 ASP A 75 -12.120 10.145 -12.340 1.00 0.00 O ATOM 0 H ASP A 75 -9.883 8.831 -12.061 1.00 0.00 H new ATOM 0 HA ASP A 75 -11.816 6.666 -12.220 1.00 0.00 H new ATOM 0 HB2 ASP A 75 -10.735 8.890 -14.042 1.00 0.00 H new ATOM 0 HB3 ASP A 75 -12.049 7.845 -14.543 1.00 0.00 H new ATOM 884 N LYS A 76 -9.533 6.507 -14.563 1.00 0.00 N ATOM 885 CA LYS A 76 -8.813 5.513 -15.405 1.00 0.00 C ATOM 886 C LYS A 76 -8.195 4.440 -14.510 1.00 0.00 C ATOM 887 O LYS A 76 -8.269 3.261 -14.794 1.00 0.00 O ATOM 888 CB LYS A 76 -7.734 6.312 -16.134 1.00 0.00 C ATOM 889 CG LYS A 76 -8.160 6.536 -17.587 1.00 0.00 C ATOM 890 CD LYS A 76 -9.548 7.181 -17.623 1.00 0.00 C ATOM 891 CE LYS A 76 -9.420 8.687 -17.393 1.00 0.00 C ATOM 892 NZ LYS A 76 -9.888 9.310 -18.662 1.00 0.00 N ATOM 0 H LYS A 76 -9.366 7.484 -14.803 1.00 0.00 H new ATOM 0 HA LYS A 76 -9.469 5.002 -16.110 1.00 0.00 H new ATOM 0 HB2 LYS A 76 -7.578 7.270 -15.638 1.00 0.00 H new ATOM 0 HB3 LYS A 76 -6.785 5.777 -16.100 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -7.438 7.176 -18.094 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -8.175 5.587 -18.122 1.00 0.00 H new ATOM 0 HD2 LYS A 76 -10.024 6.989 -18.584 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -10.185 6.739 -16.857 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -10.027 9.010 -16.547 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -8.390 8.967 -17.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -9.830 10.345 -18.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 -9.288 8.989 -19.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -10.874 9.031 -18.843 1.00 0.00 H new ATOM 906 N VAL A 77 -7.604 4.837 -13.417 1.00 0.00 N ATOM 907 CA VAL A 77 -7.009 3.847 -12.492 1.00 0.00 C ATOM 908 C VAL A 77 -8.072 2.815 -12.122 1.00 0.00 C ATOM 909 O VAL A 77 -7.893 1.629 -12.311 1.00 0.00 O ATOM 910 CB VAL A 77 -6.604 4.673 -11.278 1.00 0.00 C ATOM 911 CG1 VAL A 77 -6.070 3.753 -10.195 1.00 0.00 C ATOM 912 CG2 VAL A 77 -5.507 5.649 -11.682 1.00 0.00 C ATOM 0 H VAL A 77 -7.510 5.811 -13.128 1.00 0.00 H new ATOM 0 HA VAL A 77 -6.163 3.303 -12.913 1.00 0.00 H new ATOM 0 HB VAL A 77 -7.470 5.218 -10.903 1.00 0.00 H new ATOM 0 HG11 VAL A 77 -5.780 4.344 -9.326 1.00 0.00 H new ATOM 0 HG12 VAL A 77 -6.844 3.041 -9.908 1.00 0.00 H new ATOM 0 HG13 VAL A 77 -5.202 3.212 -10.572 1.00 0.00 H new ATOM 0 HG21 VAL A 77 -5.212 6.244 -10.817 1.00 0.00 H new ATOM 0 HG22 VAL A 77 -4.645 5.094 -12.052 1.00 0.00 H new ATOM 0 HG23 VAL A 77 -5.878 6.309 -12.467 1.00 0.00 H new ATOM 922 N LEU A 78 -9.186 3.269 -11.609 1.00 0.00 N ATOM 923 CA LEU A 78 -10.281 2.335 -11.243 1.00 0.00 C ATOM 924 C LEU A 78 -10.418 1.250 -12.306 1.00 0.00 C ATOM 925 O LEU A 78 -10.503 0.080 -12.005 1.00 0.00 O ATOM 926 CB LEU A 78 -11.534 3.203 -11.203 1.00 0.00 C ATOM 927 CG LEU A 78 -12.305 2.872 -9.938 1.00 0.00 C ATOM 928 CD1 LEU A 78 -12.659 1.387 -9.960 1.00 0.00 C ATOM 929 CD2 LEU A 78 -11.417 3.176 -8.734 1.00 0.00 C ATOM 0 H LEU A 78 -9.381 4.254 -11.428 1.00 0.00 H new ATOM 0 HA LEU A 78 -10.101 1.831 -10.293 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -11.265 4.259 -11.218 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -12.151 3.019 -12.082 1.00 0.00 H new ATOM 0 HG LEU A 78 -13.218 3.463 -9.875 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -13.214 1.132 -9.057 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -13.272 1.172 -10.835 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -11.744 0.796 -10.003 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -11.957 2.943 -7.816 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -10.513 2.570 -8.787 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -11.147 4.232 -8.738 1.00 0.00 H new ATOM 941 N ALA A 79 -10.436 1.635 -13.547 1.00 0.00 N ATOM 942 CA ALA A 79 -10.555 0.626 -14.633 1.00 0.00 C ATOM 943 C ALA A 79 -9.637 -0.565 -14.334 1.00 0.00 C ATOM 944 O ALA A 79 -9.888 -1.677 -14.754 1.00 0.00 O ATOM 945 CB ALA A 79 -10.102 1.348 -15.902 1.00 0.00 C ATOM 0 H ALA A 79 -10.374 2.604 -13.858 1.00 0.00 H new ATOM 0 HA ALA A 79 -11.569 0.237 -14.732 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -10.162 0.666 -16.750 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -10.748 2.208 -16.082 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -9.073 1.686 -15.781 1.00 0.00 H new ATOM 951 N GLN A 80 -8.578 -0.335 -13.604 1.00 0.00 N ATOM 952 CA GLN A 80 -7.643 -1.450 -13.267 1.00 0.00 C ATOM 953 C GLN A 80 -7.866 -1.902 -11.832 1.00 0.00 C ATOM 954 O GLN A 80 -6.997 -2.474 -11.207 1.00 0.00 O ATOM 955 CB GLN A 80 -6.239 -0.867 -13.440 1.00 0.00 C ATOM 956 CG GLN A 80 -6.050 -0.408 -14.887 1.00 0.00 C ATOM 957 CD GLN A 80 -5.736 -1.618 -15.767 1.00 0.00 C ATOM 958 OE1 GLN A 80 -5.564 -2.716 -15.273 1.00 0.00 O ATOM 959 NE2 GLN A 80 -5.653 -1.467 -17.060 1.00 0.00 N ATOM 0 H GLN A 80 -8.319 0.576 -13.226 1.00 0.00 H new ATOM 0 HA GLN A 80 -7.795 -2.322 -13.902 1.00 0.00 H new ATOM 0 HB2 GLN A 80 -6.096 -0.027 -12.760 1.00 0.00 H new ATOM 0 HB3 GLN A 80 -5.489 -1.616 -13.184 1.00 0.00 H new ATOM 0 HG2 GLN A 80 -6.952 0.090 -15.243 1.00 0.00 H new ATOM 0 HG3 GLN A 80 -5.240 0.319 -14.947 1.00 0.00 H new ATOM 0 HE21 GLN A 80 -5.797 -0.547 -17.476 1.00 0.00 H new ATOM 0 HE22 GLN A 80 -5.444 -2.269 -17.655 1.00 0.00 H new ATOM 968 N SER A 81 -9.040 -1.677 -11.316 1.00 0.00 N ATOM 969 CA SER A 81 -9.338 -2.116 -9.936 1.00 0.00 C ATOM 970 C SER A 81 -9.120 -3.626 -9.836 1.00 0.00 C ATOM 971 O SER A 81 -9.045 -4.185 -8.759 1.00 0.00 O ATOM 972 CB SER A 81 -10.804 -1.750 -9.714 1.00 0.00 C ATOM 973 OG SER A 81 -11.237 -2.278 -8.466 1.00 0.00 O ATOM 0 H SER A 81 -9.806 -1.205 -11.797 1.00 0.00 H new ATOM 0 HA SER A 81 -8.699 -1.648 -9.187 1.00 0.00 H new ATOM 0 HB2 SER A 81 -10.926 -0.667 -9.726 1.00 0.00 H new ATOM 0 HB3 SER A 81 -11.417 -2.148 -10.523 1.00 0.00 H new ATOM 0 HG SER A 81 -12.177 -2.043 -8.320 1.00 0.00 H new ATOM 979 N ARG A 82 -9.002 -4.289 -10.959 1.00 0.00 N ATOM 980 CA ARG A 82 -8.774 -5.750 -10.940 1.00 0.00 C ATOM 981 C ARG A 82 -7.290 -6.042 -11.158 1.00 0.00 C ATOM 982 O ARG A 82 -6.813 -7.121 -10.870 1.00 0.00 O ATOM 983 CB ARG A 82 -9.608 -6.304 -12.097 1.00 0.00 C ATOM 984 CG ARG A 82 -9.033 -5.803 -13.425 1.00 0.00 C ATOM 985 CD ARG A 82 -8.848 -6.983 -14.384 1.00 0.00 C ATOM 986 NE ARG A 82 -9.536 -6.566 -15.638 1.00 0.00 N ATOM 987 CZ ARG A 82 -9.590 -7.383 -16.658 1.00 0.00 C ATOM 988 NH1 ARG A 82 -8.887 -8.482 -16.654 1.00 0.00 N ATOM 989 NH2 ARG A 82 -10.348 -7.097 -17.682 1.00 0.00 N ATOM 0 H ARG A 82 -9.055 -3.871 -11.888 1.00 0.00 H new ATOM 0 HA ARG A 82 -9.057 -6.203 -9.990 1.00 0.00 H new ATOM 0 HB2 ARG A 82 -9.603 -7.394 -12.074 1.00 0.00 H new ATOM 0 HB3 ARG A 82 -10.646 -5.988 -11.995 1.00 0.00 H new ATOM 0 HG2 ARG A 82 -9.702 -5.064 -13.867 1.00 0.00 H new ATOM 0 HG3 ARG A 82 -8.078 -5.307 -13.255 1.00 0.00 H new ATOM 0 HD2 ARG A 82 -7.792 -7.187 -14.561 1.00 0.00 H new ATOM 0 HD3 ARG A 82 -9.285 -7.895 -13.978 1.00 0.00 H new ATOM 0 HE ARG A 82 -9.965 -5.643 -15.701 1.00 0.00 H new ATOM 0 HH11 ARG A 82 -8.294 -8.705 -15.855 1.00 0.00 H new ATOM 0 HH12 ARG A 82 -8.930 -9.118 -17.450 1.00 0.00 H new ATOM 0 HH21 ARG A 82 -10.897 -6.237 -17.686 1.00 0.00 H new ATOM 0 HH22 ARG A 82 -10.391 -7.733 -18.478 1.00 0.00 H new ATOM 1003 N HIS A 83 -6.560 -5.070 -11.653 1.00 0.00 N ATOM 1004 CA HIS A 83 -5.101 -5.245 -11.897 1.00 0.00 C ATOM 1005 C HIS A 83 -4.737 -6.683 -12.255 1.00 0.00 C ATOM 1006 O HIS A 83 -3.659 -7.145 -11.940 1.00 0.00 O ATOM 1007 CB HIS A 83 -4.449 -4.863 -10.583 1.00 0.00 C ATOM 1008 CG HIS A 83 -3.334 -3.895 -10.846 1.00 0.00 C ATOM 1009 ND1 HIS A 83 -2.062 -4.297 -11.227 1.00 0.00 N ATOM 1010 CD2 HIS A 83 -3.291 -2.535 -10.770 1.00 0.00 C ATOM 1011 CE1 HIS A 83 -1.313 -3.189 -11.361 1.00 0.00 C ATOM 1012 NE2 HIS A 83 -2.015 -2.084 -11.094 1.00 0.00 N ATOM 0 H HIS A 83 -6.924 -4.150 -11.901 1.00 0.00 H new ATOM 0 HA HIS A 83 -4.772 -4.638 -12.740 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -5.185 -4.415 -9.915 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -4.064 -5.752 -10.083 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -4.123 -1.902 -10.499 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -0.272 -3.192 -11.649 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -1.687 -1.119 -11.122 1.00 0.00 H new ATOM 1020 N GLU A 84 -5.599 -7.407 -12.912 1.00 0.00 N ATOM 1021 CA GLU A 84 -5.222 -8.798 -13.263 1.00 0.00 C ATOM 1022 C GLU A 84 -4.287 -8.774 -14.458 1.00 0.00 C ATOM 1023 O GLU A 84 -4.604 -8.251 -15.508 1.00 0.00 O ATOM 1024 CB GLU A 84 -6.508 -9.540 -13.585 1.00 0.00 C ATOM 1025 CG GLU A 84 -6.331 -10.983 -13.122 1.00 0.00 C ATOM 1026 CD GLU A 84 -6.932 -11.935 -14.158 1.00 0.00 C ATOM 1027 OE1 GLU A 84 -8.109 -11.796 -14.449 1.00 0.00 O ATOM 1028 OE2 GLU A 84 -6.206 -12.786 -14.644 1.00 0.00 O ATOM 0 H GLU A 84 -6.525 -7.104 -13.214 1.00 0.00 H new ATOM 0 HA GLU A 84 -4.702 -9.297 -12.445 1.00 0.00 H new ATOM 0 HB2 GLU A 84 -7.355 -9.076 -13.080 1.00 0.00 H new ATOM 0 HB3 GLU A 84 -6.715 -9.503 -14.655 1.00 0.00 H new ATOM 0 HG2 GLU A 84 -5.273 -11.203 -12.983 1.00 0.00 H new ATOM 0 HG3 GLU A 84 -6.816 -11.127 -12.157 1.00 0.00 H new ATOM 1035 N LEU A 85 -3.123 -9.316 -14.288 1.00 0.00 N ATOM 1036 CA LEU A 85 -2.133 -9.310 -15.391 1.00 0.00 C ATOM 1037 C LEU A 85 -1.330 -10.605 -15.355 1.00 0.00 C ATOM 1038 O LEU A 85 -1.607 -11.543 -16.075 1.00 0.00 O ATOM 1039 CB LEU A 85 -1.208 -8.088 -15.156 1.00 0.00 C ATOM 1040 CG LEU A 85 -1.594 -7.313 -13.880 1.00 0.00 C ATOM 1041 CD1 LEU A 85 -0.969 -7.979 -12.655 1.00 0.00 C ATOM 1042 CD2 LEU A 85 -1.102 -5.866 -13.976 1.00 0.00 C ATOM 0 H LEU A 85 -2.811 -9.766 -13.428 1.00 0.00 H new ATOM 0 HA LEU A 85 -2.616 -9.240 -16.366 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -0.174 -8.425 -15.078 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -1.262 -7.421 -16.016 1.00 0.00 H new ATOM 0 HG LEU A 85 -2.680 -7.320 -13.782 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -1.247 -7.425 -11.758 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -1.330 -9.004 -12.575 1.00 0.00 H new ATOM 0 HD13 LEU A 85 0.116 -7.983 -12.757 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -1.379 -5.327 -13.070 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -0.018 -5.857 -14.086 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -1.558 -5.383 -14.840 1.00 0.00 H new ATOM 1054 N ASP A 86 -0.350 -10.669 -14.506 1.00 0.00 N ATOM 1055 CA ASP A 86 0.455 -11.903 -14.398 1.00 0.00 C ATOM 1056 C ASP A 86 -0.229 -12.840 -13.407 1.00 0.00 C ATOM 1057 O ASP A 86 0.370 -13.313 -12.463 1.00 0.00 O ATOM 1058 CB ASP A 86 1.819 -11.447 -13.875 1.00 0.00 C ATOM 1059 CG ASP A 86 2.864 -12.528 -14.154 1.00 0.00 C ATOM 1060 OD1 ASP A 86 2.714 -13.619 -13.630 1.00 0.00 O ATOM 1061 OD2 ASP A 86 3.800 -12.246 -14.885 1.00 0.00 O ATOM 0 H ASP A 86 -0.072 -9.913 -13.880 1.00 0.00 H new ATOM 0 HA ASP A 86 0.560 -12.437 -15.342 1.00 0.00 H new ATOM 0 HB2 ASP A 86 2.110 -10.513 -14.356 1.00 0.00 H new ATOM 0 HB3 ASP A 86 1.762 -11.250 -12.804 1.00 0.00 H new ATOM 1066 N SER A 87 -1.498 -13.086 -13.606 1.00 0.00 N ATOM 1067 CA SER A 87 -2.249 -13.963 -12.663 1.00 0.00 C ATOM 1068 C SER A 87 -2.427 -13.227 -11.333 1.00 0.00 C ATOM 1069 O SER A 87 -2.890 -13.781 -10.356 1.00 0.00 O ATOM 1070 CB SER A 87 -1.374 -15.201 -12.485 1.00 0.00 C ATOM 1071 OG SER A 87 -2.160 -16.368 -12.691 1.00 0.00 O ATOM 0 H SER A 87 -2.046 -12.716 -14.383 1.00 0.00 H new ATOM 0 HA SER A 87 -3.241 -14.230 -13.028 1.00 0.00 H new ATOM 0 HB2 SER A 87 -0.544 -15.178 -13.192 1.00 0.00 H new ATOM 0 HB3 SER A 87 -0.941 -15.213 -11.485 1.00 0.00 H new ATOM 0 HG SER A 87 -1.599 -17.164 -12.579 1.00 0.00 H new ATOM 1077 N LYS A 88 -2.046 -11.976 -11.295 1.00 0.00 N ATOM 1078 CA LYS A 88 -2.166 -11.183 -10.052 1.00 0.00 C ATOM 1079 C LYS A 88 -3.282 -10.150 -10.198 1.00 0.00 C ATOM 1080 O LYS A 88 -3.235 -9.301 -11.066 1.00 0.00 O ATOM 1081 CB LYS A 88 -0.824 -10.454 -9.885 1.00 0.00 C ATOM 1082 CG LYS A 88 0.302 -11.193 -10.610 1.00 0.00 C ATOM 1083 CD LYS A 88 0.478 -12.584 -10.003 1.00 0.00 C ATOM 1084 CE LYS A 88 0.590 -12.467 -8.481 1.00 0.00 C ATOM 1085 NZ LYS A 88 0.841 -13.856 -8.007 1.00 0.00 N ATOM 0 H LYS A 88 -1.652 -11.470 -12.088 1.00 0.00 H new ATOM 0 HA LYS A 88 -2.398 -11.818 -9.197 1.00 0.00 H new ATOM 0 HB2 LYS A 88 -0.907 -9.440 -10.276 1.00 0.00 H new ATOM 0 HB3 LYS A 88 -0.583 -10.369 -8.825 1.00 0.00 H new ATOM 0 HG2 LYS A 88 0.071 -11.275 -11.672 1.00 0.00 H new ATOM 0 HG3 LYS A 88 1.232 -10.630 -10.529 1.00 0.00 H new ATOM 0 HD2 LYS A 88 -0.368 -13.218 -10.268 1.00 0.00 H new ATOM 0 HD3 LYS A 88 1.371 -13.059 -10.409 1.00 0.00 H new ATOM 0 HE2 LYS A 88 1.403 -11.799 -8.195 1.00 0.00 H new ATOM 0 HE3 LYS A 88 -0.324 -12.061 -8.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 0.930 -13.858 -6.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 0.048 -14.467 -8.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 1.721 -14.214 -8.431 1.00 0.00 H new ATOM 1099 N THR A 89 -4.270 -10.204 -9.349 1.00 0.00 N ATOM 1100 CA THR A 89 -5.380 -9.210 -9.429 1.00 0.00 C ATOM 1101 C THR A 89 -5.166 -8.117 -8.381 1.00 0.00 C ATOM 1102 O THR A 89 -5.910 -8.008 -7.426 1.00 0.00 O ATOM 1103 CB THR A 89 -6.649 -10.007 -9.124 1.00 0.00 C ATOM 1104 OG1 THR A 89 -7.786 -9.177 -9.320 1.00 0.00 O ATOM 1105 CG2 THR A 89 -6.612 -10.488 -7.672 1.00 0.00 C ATOM 0 H THR A 89 -4.358 -10.893 -8.602 1.00 0.00 H new ATOM 0 HA THR A 89 -5.436 -8.720 -10.401 1.00 0.00 H new ATOM 0 HB THR A 89 -6.708 -10.868 -9.790 1.00 0.00 H new ATOM 0 HG1 THR A 89 -7.533 -8.396 -9.855 1.00 0.00 H new ATOM 0 HG21 THR A 89 -7.516 -11.056 -7.454 1.00 0.00 H new ATOM 0 HG22 THR A 89 -5.739 -11.123 -7.521 1.00 0.00 H new ATOM 0 HG23 THR A 89 -6.554 -9.628 -7.005 1.00 0.00 H new ATOM 1113 N ILE A 90 -4.146 -7.318 -8.544 1.00 0.00 N ATOM 1114 CA ILE A 90 -3.884 -6.241 -7.542 1.00 0.00 C ATOM 1115 C ILE A 90 -5.170 -5.454 -7.289 1.00 0.00 C ATOM 1116 O ILE A 90 -6.208 -5.745 -7.849 1.00 0.00 O ATOM 1117 CB ILE A 90 -2.809 -5.304 -8.126 1.00 0.00 C ATOM 1118 CG1 ILE A 90 -1.849 -6.051 -9.066 1.00 0.00 C ATOM 1119 CG2 ILE A 90 -1.989 -4.708 -6.995 1.00 0.00 C ATOM 1120 CD1 ILE A 90 -1.395 -7.360 -8.414 1.00 0.00 C ATOM 0 H ILE A 90 -3.487 -7.362 -9.321 1.00 0.00 H new ATOM 0 HA ILE A 90 -3.544 -6.670 -6.599 1.00 0.00 H new ATOM 0 HB ILE A 90 -3.325 -4.529 -8.692 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -2.344 -6.259 -10.015 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -0.984 -5.426 -9.288 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -1.228 -4.045 -7.407 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -2.642 -4.142 -6.331 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -1.507 -5.509 -6.434 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -0.715 -7.884 -9.085 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -0.883 -7.141 -7.477 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -2.264 -7.988 -8.215 1.00 0.00 H new ATOM 1132 N ASP A 91 -5.114 -4.464 -6.447 1.00 0.00 N ATOM 1133 CA ASP A 91 -6.329 -3.674 -6.153 1.00 0.00 C ATOM 1134 C ASP A 91 -5.978 -2.195 -6.017 1.00 0.00 C ATOM 1135 O ASP A 91 -5.868 -1.687 -4.918 1.00 0.00 O ATOM 1136 CB ASP A 91 -6.796 -4.221 -4.817 1.00 0.00 C ATOM 1137 CG ASP A 91 -8.300 -3.989 -4.656 1.00 0.00 C ATOM 1138 OD1 ASP A 91 -8.876 -3.353 -5.524 1.00 0.00 O ATOM 1139 OD2 ASP A 91 -8.849 -4.452 -3.670 1.00 0.00 O ATOM 0 H ASP A 91 -4.274 -4.170 -5.950 1.00 0.00 H new ATOM 0 HA ASP A 91 -7.084 -3.749 -6.935 1.00 0.00 H new ATOM 0 HB2 ASP A 91 -6.575 -5.286 -4.753 1.00 0.00 H new ATOM 0 HB3 ASP A 91 -6.255 -3.734 -4.006 1.00 0.00 H new ATOM 1144 N PRO A 92 -5.820 -1.537 -7.131 1.00 0.00 N ATOM 1145 CA PRO A 92 -5.490 -0.099 -7.112 1.00 0.00 C ATOM 1146 C PRO A 92 -6.479 0.658 -6.225 1.00 0.00 C ATOM 1147 O PRO A 92 -7.647 0.774 -6.538 1.00 0.00 O ATOM 1148 CB PRO A 92 -5.668 0.302 -8.574 1.00 0.00 C ATOM 1149 CG PRO A 92 -6.116 -0.941 -9.367 1.00 0.00 C ATOM 1150 CD PRO A 92 -5.964 -2.172 -8.465 1.00 0.00 C ATOM 0 HA PRO A 92 -4.497 0.119 -6.719 1.00 0.00 H new ATOM 0 HB2 PRO A 92 -6.410 1.096 -8.662 1.00 0.00 H new ATOM 0 HB3 PRO A 92 -4.734 0.693 -8.977 1.00 0.00 H new ATOM 0 HG2 PRO A 92 -7.152 -0.832 -9.689 1.00 0.00 H new ATOM 0 HG3 PRO A 92 -5.512 -1.054 -10.268 1.00 0.00 H new ATOM 0 HD2 PRO A 92 -6.832 -2.829 -8.516 1.00 0.00 H new ATOM 0 HD3 PRO A 92 -5.094 -2.772 -8.731 1.00 0.00 H new ATOM 1158 N LYS A 93 -6.019 1.185 -5.132 1.00 0.00 N ATOM 1159 CA LYS A 93 -6.931 1.950 -4.235 1.00 0.00 C ATOM 1160 C LYS A 93 -6.254 3.242 -3.782 1.00 0.00 C ATOM 1161 O LYS A 93 -5.272 3.233 -3.069 1.00 0.00 O ATOM 1162 CB LYS A 93 -7.236 1.038 -3.039 1.00 0.00 C ATOM 1163 CG LYS A 93 -5.945 0.459 -2.451 1.00 0.00 C ATOM 1164 CD LYS A 93 -5.419 1.381 -1.345 1.00 0.00 C ATOM 1165 CE LYS A 93 -5.567 0.686 0.010 1.00 0.00 C ATOM 1166 NZ LYS A 93 -7.007 0.315 0.094 1.00 0.00 N ATOM 0 H LYS A 93 -5.051 1.122 -4.817 1.00 0.00 H new ATOM 0 HA LYS A 93 -7.852 2.231 -4.745 1.00 0.00 H new ATOM 0 HB2 LYS A 93 -7.769 1.602 -2.273 1.00 0.00 H new ATOM 0 HB3 LYS A 93 -7.893 0.227 -3.353 1.00 0.00 H new ATOM 0 HG2 LYS A 93 -6.132 -0.537 -2.049 1.00 0.00 H new ATOM 0 HG3 LYS A 93 -5.195 0.350 -3.234 1.00 0.00 H new ATOM 0 HD2 LYS A 93 -4.373 1.626 -1.528 1.00 0.00 H new ATOM 0 HD3 LYS A 93 -5.972 2.321 -1.346 1.00 0.00 H new ATOM 0 HE2 LYS A 93 -4.928 -0.194 0.075 1.00 0.00 H new ATOM 0 HE3 LYS A 93 -5.281 1.348 0.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 93 -7.279 0.201 1.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 93 -7.584 1.064 -0.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 93 -7.165 -0.580 -0.412 1.00 0.00 H new ATOM 1180 N VAL A 94 -6.769 4.357 -4.206 1.00 0.00 N ATOM 1181 CA VAL A 94 -6.161 5.657 -3.813 1.00 0.00 C ATOM 1182 C VAL A 94 -6.904 6.248 -2.612 1.00 0.00 C ATOM 1183 O VAL A 94 -7.923 5.740 -2.189 1.00 0.00 O ATOM 1184 CB VAL A 94 -6.315 6.543 -5.048 1.00 0.00 C ATOM 1185 CG1 VAL A 94 -5.704 7.920 -4.774 1.00 0.00 C ATOM 1186 CG2 VAL A 94 -5.594 5.888 -6.231 1.00 0.00 C ATOM 0 H VAL A 94 -7.588 4.426 -4.810 1.00 0.00 H new ATOM 0 HA VAL A 94 -5.118 5.560 -3.511 1.00 0.00 H new ATOM 0 HB VAL A 94 -7.373 6.661 -5.283 1.00 0.00 H new ATOM 0 HG11 VAL A 94 -5.815 8.550 -5.657 1.00 0.00 H new ATOM 0 HG12 VAL A 94 -6.216 8.384 -3.931 1.00 0.00 H new ATOM 0 HG13 VAL A 94 -4.645 7.808 -4.539 1.00 0.00 H new ATOM 0 HG21 VAL A 94 -5.701 6.516 -7.115 1.00 0.00 H new ATOM 0 HG22 VAL A 94 -4.536 5.772 -5.994 1.00 0.00 H new ATOM 0 HG23 VAL A 94 -6.031 4.909 -6.427 1.00 0.00 H new ATOM 1196 N ALA A 95 -6.403 7.319 -2.060 1.00 0.00 N ATOM 1197 CA ALA A 95 -7.084 7.940 -0.889 1.00 0.00 C ATOM 1198 C ALA A 95 -7.430 6.874 0.154 1.00 0.00 C ATOM 1199 O ALA A 95 -6.908 5.776 0.131 1.00 0.00 O ATOM 1200 CB ALA A 95 -8.358 8.563 -1.461 1.00 0.00 C ATOM 0 H ALA A 95 -5.553 7.790 -2.369 1.00 0.00 H new ATOM 0 HA ALA A 95 -6.455 8.677 -0.389 1.00 0.00 H new ATOM 0 HB1 ALA A 95 -8.920 9.043 -0.660 1.00 0.00 H new ATOM 0 HB2 ALA A 95 -8.094 9.305 -2.214 1.00 0.00 H new ATOM 0 HB3 ALA A 95 -8.970 7.785 -1.918 1.00 0.00 H new