USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 407 hydrogens (57 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 NoAdj-H: A 4 CLGHNM2 : A 4 CLG NM : B 16 CLH CL :(H bumps) USER MOD NoAdj-H: A 4 CLGHNM1 : A 4 CLG NM : B 16 CLH CL :(H bumps) USER MOD NoAdj-H: A 4 CLG H2 : A 4 CLG N : A 3 ALA C :(H bumps) USER MOD NoAdj-H: A 17 ABA HN2 : A 17 ABA N : A 16 LEU C :(H bumps) USER MOD NoAdj-H: A 17 ABA H : A 17 ABA N : A 16 LEU C :(H bumps) USER MOD NoAdj-H: B 16 CLH H2 : B 16 CLH N : B 15 GLY C :(H bumps) USER MOD NoAdj-H: B 16 CLH H : B 16 CLH N : B 15 GLY C :(H bumps) USER MOD NoAdj-H: B 17 ABA HN2 : B 17 ABA N : B 16 CLH C :(H bumps) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -1.9 K(o=-1.9,f=0.3) USER MOD Single : A 19 THR OG1 : rot -129:sc= -2.35! USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : B 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 8 TYR OH : rot 15:sc= -3.74! USER MOD Single : B 10 TYR OH : rot 180:sc= 0 USER MOD Single : B 11 ASN : amide:sc= -2.85! C(o=-2.9!,f=-9.4!) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 19 THR OG1 : rot 180:sc= 0 USER MOD Single : B 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 CA MPT A 1 -1.733 -14.940 -14.290 1.00 0.00 C HETATM 2 C MPT A 1 -2.190 -13.543 -14.725 1.00 0.00 C HETATM 3 O MPT A 1 -1.385 -12.670 -14.984 1.00 0.00 O HETATM 4 CB MPT A 1 -0.249 -15.125 -14.593 1.00 0.00 C HETATM 5 SG MPT A 1 0.698 -15.038 -13.053 1.00 0.00 S HETATM 0 HB2 MPT A 1 -0.084 -16.086 -15.080 1.00 0.00 H new HETATM 0 HB1 MPT A 1 0.090 -14.354 -15.285 1.00 0.00 H new HETATM 0 HA2 MPT A 1 -1.914 -15.074 -13.224 1.00 0.00 H new HETATM 0 HA1 MPT A 1 -2.316 -15.700 -14.810 1.00 0.00 H new ATOM 10 N LYS A 2 -3.474 -13.325 -14.805 1.00 0.00 N ATOM 11 CA LYS A 2 -3.976 -11.983 -15.223 1.00 0.00 C ATOM 12 C LYS A 2 -5.173 -11.572 -14.362 1.00 0.00 C ATOM 13 O LYS A 2 -6.180 -11.113 -14.861 1.00 0.00 O ATOM 14 CB LYS A 2 -4.398 -12.153 -16.682 1.00 0.00 C ATOM 15 CG LYS A 2 -3.760 -11.051 -17.529 1.00 0.00 C ATOM 16 CD LYS A 2 -4.763 -10.565 -18.577 1.00 0.00 C ATOM 17 CE LYS A 2 -5.118 -11.717 -19.519 1.00 0.00 C ATOM 18 NZ LYS A 2 -6.210 -11.185 -20.382 1.00 0.00 N ATOM 0 H LYS A 2 -4.196 -14.015 -14.600 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.220 -11.206 -15.106 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -4.091 -13.132 -17.049 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -5.484 -12.108 -16.765 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.452 -10.221 -16.893 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -2.862 -11.428 -18.018 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.663 -10.191 -18.088 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.340 -9.736 -19.144 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.257 -12.020 -20.114 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -5.446 -12.595 -18.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.508 -11.918 -21.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.019 -10.911 -19.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -5.866 -10.354 -20.904 1.00 0.00 H new ATOM 32 N ALA A 3 -5.070 -11.734 -13.071 1.00 0.00 N ATOM 33 CA ALA A 3 -6.201 -11.350 -12.179 1.00 0.00 C ATOM 34 C ALA A 3 -5.827 -10.115 -11.354 1.00 0.00 C ATOM 35 O ALA A 3 -5.797 -10.153 -10.141 1.00 0.00 O ATOM 36 CB ALA A 3 -6.414 -12.559 -11.268 1.00 0.00 C ATOM 0 H ALA A 3 -4.252 -12.115 -12.596 1.00 0.00 H new ATOM 0 HA ALA A 3 -7.102 -11.097 -12.738 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -7.233 -12.355 -10.579 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -6.658 -13.432 -11.873 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -5.503 -12.753 -10.702 1.00 0.00 H new HETATM 42 N CLG A 4 -5.539 -9.021 -12.006 1.00 0.00 N HETATM 43 CA CLG A 4 -5.165 -7.786 -11.258 1.00 0.00 C HETATM 44 CB CLG A 4 -4.207 -7.037 -12.186 1.00 0.00 C HETATM 45 CG CLG A 4 -2.883 -7.799 -12.276 1.00 0.00 C HETATM 46 CD CLG A 4 -2.140 -7.383 -13.548 1.00 0.00 C HETATM 47 CE CLG A 4 -2.020 -5.858 -13.595 1.00 0.00 C HETATM 48 NZ CLG A 4 -1.218 -5.574 -14.818 1.00 0.00 N HETATM 49 CH CLG A 4 -1.805 -5.127 -15.894 1.00 0.00 C HETATM 50 OI CLG A 4 -3.004 -4.934 -15.924 1.00 0.00 O HETATM 51 CI CLG A 4 -0.927 -4.857 -17.117 1.00 0.00 C HETATM 52 NJ CLG A 4 -0.248 -3.539 -16.964 1.00 0.00 N HETATM 53 CK CLG A 4 0.119 -2.867 -18.021 1.00 0.00 C HETATM 54 OL CLG A 4 -0.082 -3.295 -19.141 1.00 0.00 O HETATM 55 C CLG A 4 -6.408 -6.940 -10.976 1.00 0.00 C HETATM 56 O CLG A 4 -6.808 -6.120 -11.778 1.00 0.00 O HETATM 57 CL CLG A 4 0.812 -1.521 -17.799 1.00 0.00 C HETATM 58 OM CLG A 4 1.134 -0.944 -19.054 1.00 0.00 O HETATM 59 NM CLG A 4 1.781 0.308 -18.873 1.00 0.00 N HETATM 0 HZ CLG A 4 -0.210 -5.729 -14.814 1.00 0.00 H new HETATM 0 HNJ CLG A 4 -0.070 -3.162 -16.033 1.00 0.00 H new HETATM 0 HL2 CLG A 4 0.161 -0.853 -17.236 1.00 0.00 H new HETATM 0 HL1 CLG A 4 1.717 -1.659 -17.207 1.00 0.00 H new HETATM 0 HI2 CLG A 4 -0.186 -5.649 -17.227 1.00 0.00 H new HETATM 0 HI1 CLG A 4 -1.535 -4.861 -18.022 1.00 0.00 H new HETATM 0 HG3 CLG A 4 -2.270 -7.589 -11.399 1.00 0.00 H new HETATM 0 HG2 CLG A 4 -3.069 -8.873 -12.286 1.00 0.00 H new HETATM 0 HE3 CLG A 4 -3.001 -5.386 -13.648 1.00 0.00 H new HETATM 0 HE2 CLG A 4 -1.528 -5.473 -12.702 1.00 0.00 H new HETATM 0 HD3 CLG A 4 -1.149 -7.837 -13.568 1.00 0.00 H new HETATM 0 HD2 CLG A 4 -2.673 -7.743 -14.428 1.00 0.00 H new HETATM 0 HB3 CLG A 4 -4.649 -6.936 -13.177 1.00 0.00 H new HETATM 0 HB2 CLG A 4 -4.034 -6.029 -11.810 1.00 0.00 H new HETATM 0 HA CLG A 4 -4.709 -8.010 -10.294 1.00 0.00 H new HETATM 0 H CLG A 4 -5.153 -9.191 -12.935 1.00 0.00 H new ATOM 76 N ILE A 5 -7.021 -7.128 -9.839 1.00 0.00 N ATOM 77 CA ILE A 5 -8.237 -6.330 -9.507 1.00 0.00 C ATOM 78 C ILE A 5 -7.868 -4.851 -9.363 1.00 0.00 C ATOM 79 O ILE A 5 -7.325 -4.431 -8.360 1.00 0.00 O ATOM 80 CB ILE A 5 -8.729 -6.894 -8.175 1.00 0.00 C ATOM 81 CG1 ILE A 5 -9.217 -8.330 -8.380 1.00 0.00 C ATOM 82 CG2 ILE A 5 -9.882 -6.036 -7.651 1.00 0.00 C ATOM 83 CD1 ILE A 5 -10.341 -8.344 -9.418 1.00 0.00 C ATOM 0 H ILE A 5 -6.733 -7.799 -9.126 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.002 -6.394 -10.281 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.912 -6.885 -7.453 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.393 -8.961 -8.712 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -9.574 -8.742 -7.436 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -10.233 -6.439 -6.701 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.537 -5.012 -7.506 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.699 -6.045 -8.372 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.689 -9.367 -9.564 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -11.168 -7.726 -9.067 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -9.968 -7.949 -10.363 1.00 0.00 H new ATOM 95 N ILE A 6 -8.156 -4.060 -10.360 1.00 0.00 N ATOM 96 CA ILE A 6 -7.817 -2.610 -10.283 1.00 0.00 C ATOM 97 C ILE A 6 -8.954 -1.829 -9.618 1.00 0.00 C ATOM 98 O ILE A 6 -9.919 -1.455 -10.255 1.00 0.00 O ATOM 99 CB ILE A 6 -7.642 -2.167 -11.735 1.00 0.00 C ATOM 100 CG1 ILE A 6 -6.649 -3.099 -12.434 1.00 0.00 C ATOM 101 CG2 ILE A 6 -7.107 -0.735 -11.772 1.00 0.00 C ATOM 102 CD1 ILE A 6 -5.301 -3.044 -11.712 1.00 0.00 C ATOM 0 H ILE A 6 -8.611 -4.354 -11.224 1.00 0.00 H new ATOM 0 HA ILE A 6 -6.921 -2.429 -9.689 1.00 0.00 H new ATOM 0 HB ILE A 6 -8.604 -2.208 -12.246 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.031 -4.120 -12.435 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.528 -2.803 -13.476 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.982 -0.420 -12.808 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -7.812 -0.070 -11.273 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.145 -0.693 -11.262 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.594 -3.708 -12.210 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.918 -2.024 -11.734 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.429 -3.361 -10.677 1.00 0.00 H new ATOM 114 N ARG A 7 -8.845 -1.576 -8.343 1.00 0.00 N ATOM 115 CA ARG A 7 -9.916 -0.814 -7.637 1.00 0.00 C ATOM 116 C ARG A 7 -9.397 0.569 -7.241 1.00 0.00 C ATOM 117 O ARG A 7 -8.386 0.696 -6.578 1.00 0.00 O ATOM 118 CB ARG A 7 -10.240 -1.644 -6.395 1.00 0.00 C ATOM 119 CG ARG A 7 -11.317 -2.676 -6.736 1.00 0.00 C ATOM 120 CD ARG A 7 -12.700 -2.036 -6.599 1.00 0.00 C ATOM 121 NE ARG A 7 -13.496 -2.598 -7.725 1.00 0.00 N ATOM 122 CZ ARG A 7 -13.281 -2.188 -8.945 1.00 0.00 C ATOM 123 NH1 ARG A 7 -13.193 -0.911 -9.199 1.00 0.00 N ATOM 124 NH2 ARG A 7 -13.151 -3.056 -9.912 1.00 0.00 N ATOM 0 H ARG A 7 -8.060 -1.864 -7.758 1.00 0.00 H new ATOM 0 HA ARG A 7 -10.797 -0.658 -8.260 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.342 -2.146 -6.036 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -10.586 -0.994 -5.591 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -11.174 -3.044 -7.752 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -11.235 -3.536 -6.071 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -13.153 -2.276 -5.637 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -12.640 -0.949 -6.661 1.00 0.00 H new ATOM 0 HE ARG A 7 -14.210 -3.304 -7.543 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -13.292 -0.233 -8.444 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -13.025 -0.591 -10.153 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -13.218 -4.054 -9.714 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -12.983 -2.736 -10.866 1.00 0.00 H new ATOM 138 N TYR A 8 -10.074 1.609 -7.644 1.00 0.00 N ATOM 139 CA TYR A 8 -9.609 2.981 -7.291 1.00 0.00 C ATOM 140 C TYR A 8 -10.790 3.855 -6.859 1.00 0.00 C ATOM 141 O TYR A 8 -11.935 3.459 -6.953 1.00 0.00 O ATOM 142 CB TYR A 8 -8.984 3.527 -8.574 1.00 0.00 C ATOM 143 CG TYR A 8 -10.026 3.557 -9.666 1.00 0.00 C ATOM 144 CD1 TYR A 8 -10.376 2.377 -10.332 1.00 0.00 C ATOM 145 CD2 TYR A 8 -10.644 4.766 -10.011 1.00 0.00 C ATOM 146 CE1 TYR A 8 -11.344 2.404 -11.344 1.00 0.00 C ATOM 147 CE2 TYR A 8 -11.611 4.793 -11.023 1.00 0.00 C ATOM 148 CZ TYR A 8 -11.961 3.613 -11.689 1.00 0.00 C ATOM 149 OH TYR A 8 -12.915 3.639 -12.686 1.00 0.00 O ATOM 0 H TYR A 8 -10.927 1.569 -8.201 1.00 0.00 H new ATOM 0 HA TYR A 8 -8.904 2.973 -6.460 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.592 4.530 -8.403 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.143 2.903 -8.876 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.900 1.445 -10.066 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -10.375 5.677 -9.497 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -11.614 1.493 -11.858 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -12.087 5.725 -11.290 1.00 0.00 H new ATOM 0 HH TYR A 8 -13.244 4.555 -12.800 1.00 0.00 H new ATOM 159 N PHE A 9 -10.517 5.042 -6.391 1.00 0.00 N ATOM 160 CA PHE A 9 -11.619 5.948 -5.956 1.00 0.00 C ATOM 161 C PHE A 9 -11.342 7.374 -6.437 1.00 0.00 C ATOM 162 O PHE A 9 -10.631 8.126 -5.800 1.00 0.00 O ATOM 163 CB PHE A 9 -11.606 5.884 -4.428 1.00 0.00 C ATOM 164 CG PHE A 9 -11.491 4.445 -3.981 1.00 0.00 C ATOM 165 CD1 PHE A 9 -12.466 3.515 -4.362 1.00 0.00 C ATOM 166 CD2 PHE A 9 -10.412 4.043 -3.188 1.00 0.00 C ATOM 167 CE1 PHE A 9 -12.359 2.181 -3.949 1.00 0.00 C ATOM 168 CE2 PHE A 9 -10.304 2.710 -2.774 1.00 0.00 C ATOM 169 CZ PHE A 9 -11.279 1.779 -3.155 1.00 0.00 C ATOM 0 H PHE A 9 -9.577 5.425 -6.291 1.00 0.00 H new ATOM 0 HA PHE A 9 -12.585 5.654 -6.365 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -10.770 6.465 -4.037 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -12.518 6.328 -4.028 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -13.300 3.826 -4.974 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -9.661 4.762 -2.894 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -13.110 1.463 -4.243 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -9.470 2.400 -2.162 1.00 0.00 H new ATOM 0 HZ PHE A 9 -11.197 0.751 -2.836 1.00 0.00 H new ATOM 179 N TYR A 10 -11.894 7.750 -7.559 1.00 0.00 N ATOM 180 CA TYR A 10 -11.659 9.127 -8.084 1.00 0.00 C ATOM 181 C TYR A 10 -11.719 10.151 -6.948 1.00 0.00 C ATOM 182 O TYR A 10 -12.742 10.335 -6.318 1.00 0.00 O ATOM 183 CB TYR A 10 -12.792 9.368 -9.083 1.00 0.00 C ATOM 184 CG TYR A 10 -12.357 10.392 -10.106 1.00 0.00 C ATOM 185 CD1 TYR A 10 -11.379 11.340 -9.781 1.00 0.00 C ATOM 186 CD2 TYR A 10 -12.936 10.395 -11.382 1.00 0.00 C ATOM 187 CE1 TYR A 10 -10.980 12.289 -10.731 1.00 0.00 C ATOM 188 CE2 TYR A 10 -12.536 11.343 -12.331 1.00 0.00 C ATOM 189 CZ TYR A 10 -11.558 12.290 -12.005 1.00 0.00 C ATOM 190 OH TYR A 10 -11.164 13.224 -12.941 1.00 0.00 O ATOM 0 H TYR A 10 -12.498 7.164 -8.135 1.00 0.00 H new ATOM 0 HA TYR A 10 -10.677 9.228 -8.546 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -13.058 8.434 -9.579 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -13.683 9.717 -8.561 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -10.932 11.340 -8.798 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -13.691 9.665 -11.633 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.226 13.020 -10.480 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.982 11.344 -13.315 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.663 13.084 -13.773 1.00 0.00 H new ATOM 200 N ASN A 11 -10.631 10.821 -6.685 1.00 0.00 N ATOM 201 CA ASN A 11 -10.624 11.836 -5.595 1.00 0.00 C ATOM 202 C ASN A 11 -10.416 13.234 -6.183 1.00 0.00 C ATOM 203 O ASN A 11 -9.312 13.742 -6.225 1.00 0.00 O ATOM 204 CB ASN A 11 -9.446 11.450 -4.699 1.00 0.00 C ATOM 205 CG ASN A 11 -9.911 11.379 -3.244 1.00 0.00 C ATOM 206 OD1 ASN A 11 -10.299 10.331 -2.768 1.00 0.00 O ATOM 207 ND2 ASN A 11 -9.889 12.459 -2.512 1.00 0.00 N ATOM 0 H ASN A 11 -9.746 10.709 -7.179 1.00 0.00 H new ATOM 0 HA ASN A 11 -11.563 11.857 -5.043 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -9.040 10.487 -5.009 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -8.644 12.181 -4.800 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.198 12.423 -1.540 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -9.563 13.339 -2.911 1.00 0.00 H new ATOM 214 N ALA A 12 -11.467 13.858 -6.641 1.00 0.00 N ATOM 215 CA ALA A 12 -11.331 15.222 -7.230 1.00 0.00 C ATOM 216 C ALA A 12 -10.772 16.196 -6.185 1.00 0.00 C ATOM 217 O ALA A 12 -9.840 15.883 -5.474 1.00 0.00 O ATOM 218 CB ALA A 12 -12.751 15.616 -7.637 1.00 0.00 C ATOM 0 H ALA A 12 -12.415 13.482 -6.633 1.00 0.00 H new ATOM 0 HA ALA A 12 -10.645 15.245 -8.077 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -12.739 16.611 -8.081 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -13.133 14.899 -8.364 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -13.394 15.619 -6.757 1.00 0.00 H new ATOM 224 N LYS A 13 -11.322 17.380 -6.101 1.00 0.00 N ATOM 225 CA LYS A 13 -10.822 18.387 -5.117 1.00 0.00 C ATOM 226 C LYS A 13 -9.426 18.828 -5.531 1.00 0.00 C ATOM 227 O LYS A 13 -9.174 19.983 -5.814 1.00 0.00 O ATOM 228 CB LYS A 13 -10.784 17.651 -3.777 1.00 0.00 C ATOM 229 CG LYS A 13 -11.102 18.634 -2.647 1.00 0.00 C ATOM 230 CD LYS A 13 -10.872 17.952 -1.297 1.00 0.00 C ATOM 231 CE LYS A 13 -10.884 19.003 -0.185 1.00 0.00 C ATOM 232 NZ LYS A 13 -9.810 18.580 0.756 1.00 0.00 N ATOM 0 H LYS A 13 -12.103 17.695 -6.677 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.448 19.278 -5.061 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -11.506 16.835 -3.778 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -9.801 17.207 -3.621 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.471 19.518 -2.732 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -12.136 18.972 -2.724 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.648 17.208 -1.117 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.919 17.424 -1.302 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.691 20.000 -0.582 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.853 19.040 0.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.757 19.253 1.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.024 17.631 1.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.898 18.561 0.256 1.00 0.00 H new ATOM 246 N ASP A 14 -8.533 17.896 -5.594 1.00 0.00 N ATOM 247 CA ASP A 14 -7.147 18.197 -6.021 1.00 0.00 C ATOM 248 C ASP A 14 -6.823 17.340 -7.243 1.00 0.00 C ATOM 249 O ASP A 14 -5.695 17.277 -7.692 1.00 0.00 O ATOM 250 CB ASP A 14 -6.265 17.811 -4.833 1.00 0.00 C ATOM 251 CG ASP A 14 -6.583 16.376 -4.407 1.00 0.00 C ATOM 252 OD1 ASP A 14 -7.190 15.667 -5.191 1.00 0.00 O ATOM 253 OD2 ASP A 14 -6.213 16.012 -3.302 1.00 0.00 O ATOM 0 H ASP A 14 -8.706 16.918 -5.363 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.996 19.242 -6.293 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -5.213 17.896 -5.105 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -6.436 18.495 -4.002 1.00 0.00 H new ATOM 258 N GLY A 15 -7.814 16.677 -7.788 1.00 0.00 N ATOM 259 CA GLY A 15 -7.567 15.822 -8.984 1.00 0.00 C ATOM 260 C GLY A 15 -6.539 14.743 -8.640 1.00 0.00 C ATOM 261 O GLY A 15 -5.547 14.575 -9.322 1.00 0.00 O ATOM 0 H GLY A 15 -8.778 16.693 -7.456 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.498 15.360 -9.312 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.205 16.432 -9.812 1.00 0.00 H new ATOM 265 N LEU A 16 -6.767 14.008 -7.586 1.00 0.00 N ATOM 266 CA LEU A 16 -5.805 12.938 -7.197 1.00 0.00 C ATOM 267 C LEU A 16 -6.515 11.583 -7.160 1.00 0.00 C ATOM 268 O LEU A 16 -7.084 11.197 -6.158 1.00 0.00 O ATOM 269 CB LEU A 16 -5.321 13.331 -5.800 1.00 0.00 C ATOM 270 CG LEU A 16 -4.068 12.528 -5.448 1.00 0.00 C ATOM 271 CD1 LEU A 16 -2.825 13.379 -5.714 1.00 0.00 C ATOM 272 CD2 LEU A 16 -4.113 12.139 -3.969 1.00 0.00 C ATOM 0 H LEU A 16 -7.579 14.103 -6.976 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.979 12.845 -7.902 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.103 14.398 -5.766 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.104 13.143 -5.066 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.029 11.627 -6.061 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.932 12.807 -5.463 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.793 13.658 -6.767 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.863 14.280 -5.101 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.221 11.566 -3.716 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.152 13.040 -3.357 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.999 11.533 -3.779 1.00 0.00 H new HETATM 284 N ABA A 17 -6.491 10.861 -8.246 1.00 0.00 N HETATM 285 CA ABA A 17 -7.170 9.532 -8.275 1.00 0.00 C HETATM 286 C ABA A 17 -6.286 8.465 -7.624 1.00 0.00 C HETATM 287 O ABA A 17 -5.113 8.351 -7.920 1.00 0.00 O HETATM 288 CB ABA A 17 -7.373 9.226 -9.758 1.00 0.00 C HETATM 289 CG ABA A 17 -8.863 9.019 -10.038 1.00 0.00 C HETATM 0 HG3 ABA A 17 -9.412 9.924 -9.776 1.00 0.00 H new HETATM 0 HG2 ABA A 17 -9.233 8.185 -9.442 1.00 0.00 H new HETATM 0 HG1 ABA A 17 -9.007 8.801 -11.096 1.00 0.00 H new HETATM 0 HB3 ABA A 17 -6.813 8.333 -10.036 1.00 0.00 H new HETATM 0 HB2 ABA A 17 -6.989 10.046 -10.365 1.00 0.00 H new HETATM 0 HA ABA A 17 -8.111 9.539 -7.725 1.00 0.00 H new ATOM 297 N GLN A 18 -6.842 7.680 -6.742 1.00 0.00 N ATOM 298 CA GLN A 18 -6.038 6.616 -6.075 1.00 0.00 C ATOM 299 C GLN A 18 -6.501 5.236 -6.548 1.00 0.00 C ATOM 300 O GLN A 18 -7.674 4.922 -6.520 1.00 0.00 O ATOM 301 CB GLN A 18 -6.312 6.790 -4.581 1.00 0.00 C ATOM 302 CG GLN A 18 -5.728 8.122 -4.105 1.00 0.00 C ATOM 303 CD GLN A 18 -4.876 7.889 -2.856 1.00 0.00 C ATOM 304 OE1 GLN A 18 -3.668 7.998 -2.903 1.00 0.00 O ATOM 305 NE2 GLN A 18 -5.460 7.570 -1.733 1.00 0.00 N ATOM 0 H GLN A 18 -7.819 7.729 -6.454 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.975 6.693 -6.305 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -7.385 6.763 -4.392 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -5.869 5.966 -4.021 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.122 8.568 -4.894 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.531 8.825 -3.884 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -6.475 7.479 -1.694 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -4.901 7.412 -0.894 1.00 0.00 H new ATOM 314 N THR A 19 -5.592 4.410 -6.986 1.00 0.00 N ATOM 315 CA THR A 19 -5.988 3.053 -7.462 1.00 0.00 C ATOM 316 C THR A 19 -5.159 1.975 -6.758 1.00 0.00 C ATOM 317 O THR A 19 -4.018 1.736 -7.097 1.00 0.00 O ATOM 318 CB THR A 19 -5.693 3.060 -8.963 1.00 0.00 C ATOM 319 OG1 THR A 19 -6.515 4.028 -9.601 1.00 0.00 O ATOM 320 CG2 THR A 19 -5.982 1.677 -9.548 1.00 0.00 C ATOM 0 H THR A 19 -4.594 4.614 -7.035 1.00 0.00 H new ATOM 0 HA THR A 19 -7.034 2.833 -7.250 1.00 0.00 H new ATOM 0 HB THR A 19 -4.644 3.309 -9.127 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.973 3.617 -10.364 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.772 1.683 -10.617 1.00 0.00 H new ATOM 0 HG22 THR A 19 -5.351 0.936 -9.058 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.030 1.425 -9.386 1.00 0.00 H new ATOM 328 N PHE A 20 -5.727 1.321 -5.782 1.00 0.00 N ATOM 329 CA PHE A 20 -4.973 0.256 -5.061 1.00 0.00 C ATOM 330 C PHE A 20 -5.286 -1.112 -5.674 1.00 0.00 C ATOM 331 O PHE A 20 -6.432 -1.467 -5.870 1.00 0.00 O ATOM 332 CB PHE A 20 -5.470 0.325 -3.617 1.00 0.00 C ATOM 333 CG PHE A 20 -4.614 -0.565 -2.747 1.00 0.00 C ATOM 334 CD1 PHE A 20 -4.713 -1.957 -2.858 1.00 0.00 C ATOM 335 CD2 PHE A 20 -3.722 0.002 -1.830 1.00 0.00 C ATOM 336 CE1 PHE A 20 -3.920 -2.781 -2.051 1.00 0.00 C ATOM 337 CE2 PHE A 20 -2.927 -0.821 -1.024 1.00 0.00 C ATOM 338 CZ PHE A 20 -3.027 -2.214 -1.135 1.00 0.00 C ATOM 0 H PHE A 20 -6.680 1.478 -5.453 1.00 0.00 H new ATOM 0 HA PHE A 20 -3.894 0.395 -5.124 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.429 1.353 -3.256 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.512 0.010 -3.564 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.401 -2.395 -3.566 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.647 1.076 -1.744 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.997 -3.855 -2.135 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.238 -0.383 -0.318 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.415 -2.850 -0.513 1.00 0.00 H new ATOM 348 N VAL A 21 -4.278 -1.881 -5.982 1.00 0.00 N ATOM 349 CA VAL A 21 -4.522 -3.222 -6.587 1.00 0.00 C ATOM 350 C VAL A 21 -3.941 -4.324 -5.697 1.00 0.00 C ATOM 351 O VAL A 21 -3.190 -4.063 -4.778 1.00 0.00 O ATOM 352 CB VAL A 21 -3.801 -3.183 -7.935 1.00 0.00 C ATOM 353 CG1 VAL A 21 -4.123 -4.453 -8.723 1.00 0.00 C ATOM 354 CG2 VAL A 21 -4.269 -1.960 -8.727 1.00 0.00 C ATOM 0 H VAL A 21 -3.297 -1.640 -5.841 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.585 -3.437 -6.698 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.725 -3.121 -7.770 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.609 -4.425 -9.684 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.791 -5.325 -8.159 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.199 -4.516 -8.889 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.756 -1.931 -9.688 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.345 -2.023 -8.892 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.040 -1.054 -8.166 1.00 0.00 H new ATOM 364 N TYR A 22 -4.284 -5.554 -5.965 1.00 0.00 N ATOM 365 CA TYR A 22 -3.754 -6.678 -5.138 1.00 0.00 C ATOM 366 C TYR A 22 -3.683 -7.955 -5.978 1.00 0.00 C ATOM 367 O TYR A 22 -4.530 -8.821 -5.882 1.00 0.00 O ATOM 368 CB TYR A 22 -4.761 -6.837 -3.999 1.00 0.00 C ATOM 369 CG TYR A 22 -4.404 -8.048 -3.171 1.00 0.00 C ATOM 370 CD1 TYR A 22 -3.427 -7.951 -2.173 1.00 0.00 C ATOM 371 CD2 TYR A 22 -5.050 -9.269 -3.402 1.00 0.00 C ATOM 372 CE1 TYR A 22 -3.097 -9.074 -1.405 1.00 0.00 C ATOM 373 CE2 TYR A 22 -4.719 -10.392 -2.633 1.00 0.00 C ATOM 374 CZ TYR A 22 -3.742 -10.294 -1.635 1.00 0.00 C ATOM 375 OH TYR A 22 -3.416 -11.401 -0.877 1.00 0.00 O ATOM 0 H TYR A 22 -4.909 -5.831 -6.722 1.00 0.00 H new ATOM 0 HA TYR A 22 -2.748 -6.485 -4.766 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.762 -5.944 -3.374 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.768 -6.944 -4.403 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.928 -7.010 -1.996 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.803 -9.345 -4.173 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -2.344 -8.999 -0.634 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -5.218 -11.334 -2.810 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.957 -12.166 -1.165 1.00 0.00 H new ATOM 385 N GLY A 23 -2.684 -8.077 -6.810 1.00 0.00 N ATOM 386 CA GLY A 23 -2.569 -9.295 -7.661 1.00 0.00 C ATOM 387 C GLY A 23 -1.384 -10.143 -7.197 1.00 0.00 C ATOM 388 O GLY A 23 -1.345 -10.610 -6.076 1.00 0.00 O ATOM 0 H GLY A 23 -1.944 -7.387 -6.937 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.489 -9.877 -7.604 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.437 -9.009 -8.705 1.00 0.00 H new ATOM 392 N GLY A 24 -0.420 -10.347 -8.052 1.00 0.00 N ATOM 393 CA GLY A 24 0.762 -11.169 -7.666 1.00 0.00 C ATOM 394 C GLY A 24 1.420 -11.736 -8.924 1.00 0.00 C ATOM 395 O GLY A 24 1.863 -12.868 -8.947 1.00 0.00 O ATOM 0 H GLY A 24 -0.400 -9.979 -9.003 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.476 -10.560 -7.112 1.00 0.00 H new ATOM 0 HA3 GLY A 24 0.455 -11.980 -7.006 1.00 0.00 H new ATOM 399 N CYS A 25 1.487 -10.961 -9.971 1.00 0.00 N ATOM 400 CA CYS A 25 2.114 -11.461 -11.229 1.00 0.00 C ATOM 401 C CYS A 25 2.576 -10.286 -12.095 1.00 0.00 C ATOM 402 O CYS A 25 2.259 -10.211 -13.265 1.00 0.00 O ATOM 403 CB CYS A 25 1.008 -12.246 -11.934 1.00 0.00 C ATOM 404 SG CYS A 25 1.735 -13.311 -13.203 1.00 0.00 S ATOM 0 H CYS A 25 1.136 -10.004 -10.011 1.00 0.00 H new ATOM 0 HA CYS A 25 2.993 -12.076 -11.037 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.458 -12.848 -11.211 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.293 -11.559 -12.387 1.00 0.00 H new HETATM 409 N NH2 A 26 3.321 -9.356 -11.563 1.00 0.00 N TER 412 NH2 A 26 HETATM 413 CA MPT B 1 3.977 -12.023 4.193 1.00 0.00 C HETATM 414 C MPT B 1 3.147 -11.338 3.103 1.00 0.00 C HETATM 415 O MPT B 1 3.352 -10.183 2.787 1.00 0.00 O HETATM 416 CB MPT B 1 4.757 -13.191 3.599 1.00 0.00 C HETATM 417 SG MPT B 1 5.796 -12.595 2.243 1.00 0.00 S HETATM 0 HB2 MPT B 1 5.375 -13.658 4.366 1.00 0.00 H new HETATM 0 HB1 MPT B 1 4.069 -13.954 3.236 1.00 0.00 H new HETATM 0 HA2 MPT B 1 4.665 -11.306 4.642 1.00 0.00 H new HETATM 0 HA1 MPT B 1 3.323 -12.379 4.989 1.00 0.00 H new ATOM 422 N LYS B 2 2.212 -12.042 2.526 1.00 0.00 N ATOM 423 CA LYS B 2 1.372 -11.430 1.457 1.00 0.00 C ATOM 424 C LYS B 2 2.260 -10.742 0.417 1.00 0.00 C ATOM 425 O LYS B 2 2.233 -9.537 0.264 1.00 0.00 O ATOM 426 CB LYS B 2 0.498 -10.403 2.179 1.00 0.00 C ATOM 427 CG LYS B 2 -0.943 -10.520 1.679 1.00 0.00 C ATOM 428 CD LYS B 2 -1.908 -10.284 2.843 1.00 0.00 C ATOM 429 CE LYS B 2 -2.748 -11.543 3.072 1.00 0.00 C ATOM 430 NZ LYS B 2 -2.240 -12.116 4.351 1.00 0.00 N ATOM 0 H LYS B 2 1.993 -13.013 2.748 1.00 0.00 H new ATOM 0 HA LYS B 2 0.775 -12.171 0.925 1.00 0.00 H new ATOM 0 HB2 LYS B 2 0.536 -10.570 3.255 1.00 0.00 H new ATOM 0 HB3 LYS B 2 0.876 -9.397 1.999 1.00 0.00 H new ATOM 0 HG2 LYS B 2 -1.125 -9.792 0.888 1.00 0.00 H new ATOM 0 HG3 LYS B 2 -1.111 -11.507 1.248 1.00 0.00 H new ATOM 0 HD2 LYS B 2 -1.351 -10.036 3.747 1.00 0.00 H new ATOM 0 HD3 LYS B 2 -2.557 -9.436 2.625 1.00 0.00 H new ATOM 0 HE2 LYS B 2 -3.809 -11.303 3.141 1.00 0.00 H new ATOM 0 HE3 LYS B 2 -2.634 -12.249 2.250 1.00 0.00 H new ATOM 0 HZ1 LYS B 2 -2.767 -12.983 4.576 1.00 0.00 H new ATOM 0 HZ2 LYS B 2 -1.229 -12.341 4.253 1.00 0.00 H new ATOM 0 HZ3 LYS B 2 -2.368 -11.424 5.117 1.00 0.00 H new ATOM 444 N ALA B 3 3.048 -11.499 -0.298 1.00 0.00 N ATOM 445 CA ALA B 3 3.937 -10.886 -1.328 1.00 0.00 C ATOM 446 C ALA B 3 3.250 -10.902 -2.696 1.00 0.00 C ATOM 447 O ALA B 3 3.538 -11.730 -3.536 1.00 0.00 O ATOM 448 CB ALA B 3 5.186 -11.768 -1.347 1.00 0.00 C ATOM 0 H ALA B 3 3.115 -12.513 -0.214 1.00 0.00 H new ATOM 0 HA ALA B 3 4.174 -9.846 -1.103 1.00 0.00 H new ATOM 0 HB1 ALA B 3 5.892 -11.383 -2.082 1.00 0.00 H new ATOM 0 HB2 ALA B 3 5.650 -11.763 -0.361 1.00 0.00 H new ATOM 0 HB3 ALA B 3 4.907 -12.788 -1.612 1.00 0.00 H new ATOM 454 N ARG B 4 2.342 -9.992 -2.923 1.00 0.00 N ATOM 455 CA ARG B 4 1.635 -9.958 -4.236 1.00 0.00 C ATOM 456 C ARG B 4 0.664 -8.775 -4.283 1.00 0.00 C ATOM 457 O ARG B 4 -0.386 -8.842 -4.894 1.00 0.00 O ATOM 458 CB ARG B 4 0.875 -11.283 -4.306 1.00 0.00 C ATOM 459 CG ARG B 4 -0.220 -11.301 -3.237 1.00 0.00 C ATOM 460 CD ARG B 4 -0.021 -12.513 -2.324 1.00 0.00 C ATOM 461 NE ARG B 4 -1.033 -13.506 -2.778 1.00 0.00 N ATOM 462 CZ ARG B 4 -1.257 -14.577 -2.069 1.00 0.00 C ATOM 463 NH1 ARG B 4 -0.262 -15.340 -1.705 1.00 0.00 N ATOM 464 NH2 ARG B 4 -2.476 -14.887 -1.722 1.00 0.00 N ATOM 0 H ARG B 4 2.059 -9.272 -2.258 1.00 0.00 H new ATOM 0 HA ARG B 4 2.321 -9.836 -5.075 1.00 0.00 H new ATOM 0 HB2 ARG B 4 0.435 -11.410 -5.295 1.00 0.00 H new ATOM 0 HB3 ARG B 4 1.561 -12.116 -4.153 1.00 0.00 H new ATOM 0 HG2 ARG B 4 -0.187 -10.382 -2.652 1.00 0.00 H new ATOM 0 HG3 ARG B 4 -1.202 -11.344 -3.708 1.00 0.00 H new ATOM 0 HD2 ARG B 4 0.990 -12.911 -2.411 1.00 0.00 H new ATOM 0 HD3 ARG B 4 -0.170 -12.248 -1.277 1.00 0.00 H new ATOM 0 HE ARG B 4 -1.551 -13.349 -3.643 1.00 0.00 H new ATOM 0 HH11 ARG B 4 0.691 -15.098 -1.975 1.00 0.00 H new ATOM 0 HH12 ARG B 4 -0.438 -16.178 -1.150 1.00 0.00 H new ATOM 0 HH21 ARG B 4 -3.254 -14.291 -2.005 1.00 0.00 H new ATOM 0 HH22 ARG B 4 -2.651 -15.725 -1.167 1.00 0.00 H new ATOM 478 N ILE B 5 1.005 -7.692 -3.640 1.00 0.00 N ATOM 479 CA ILE B 5 0.100 -6.507 -3.642 1.00 0.00 C ATOM 480 C ILE B 5 0.695 -5.379 -4.490 1.00 0.00 C ATOM 481 O ILE B 5 1.772 -4.888 -4.220 1.00 0.00 O ATOM 482 CB ILE B 5 0.010 -6.077 -2.179 1.00 0.00 C ATOM 483 CG1 ILE B 5 -0.225 -7.306 -1.300 1.00 0.00 C ATOM 484 CG2 ILE B 5 -1.152 -5.097 -2.007 1.00 0.00 C ATOM 485 CD1 ILE B 5 -0.233 -6.888 0.171 1.00 0.00 C ATOM 0 H ILE B 5 1.871 -7.576 -3.113 1.00 0.00 H new ATOM 0 HA ILE B 5 -0.877 -6.740 -4.065 1.00 0.00 H new ATOM 0 HB ILE B 5 0.941 -5.593 -1.884 1.00 0.00 H new ATOM 0 HG12 ILE B 5 -1.173 -7.776 -1.560 1.00 0.00 H new ATOM 0 HG13 ILE B 5 0.556 -8.046 -1.474 1.00 0.00 H new ATOM 0 HG21 ILE B 5 -1.217 -4.789 -0.963 1.00 0.00 H new ATOM 0 HG22 ILE B 5 -0.985 -4.221 -2.634 1.00 0.00 H new ATOM 0 HG23 ILE B 5 -2.083 -5.581 -2.301 1.00 0.00 H new ATOM 0 HD11 ILE B 5 -0.401 -7.764 0.797 1.00 0.00 H new ATOM 0 HD12 ILE B 5 0.726 -6.437 0.426 1.00 0.00 H new ATOM 0 HD13 ILE B 5 -1.030 -6.164 0.339 1.00 0.00 H new ATOM 497 N ILE B 6 -0.004 -4.961 -5.508 1.00 0.00 N ATOM 498 CA ILE B 6 0.513 -3.858 -6.366 1.00 0.00 C ATOM 499 C ILE B 6 -0.449 -2.670 -6.310 1.00 0.00 C ATOM 500 O ILE B 6 -1.595 -2.810 -5.933 1.00 0.00 O ATOM 501 CB ILE B 6 0.572 -4.441 -7.777 1.00 0.00 C ATOM 502 CG1 ILE B 6 -0.721 -5.206 -8.069 1.00 0.00 C ATOM 503 CG2 ILE B 6 1.763 -5.395 -7.885 1.00 0.00 C ATOM 504 CD1 ILE B 6 -0.773 -5.573 -9.553 1.00 0.00 C ATOM 0 H ILE B 6 -0.912 -5.336 -5.783 1.00 0.00 H new ATOM 0 HA ILE B 6 1.490 -3.498 -6.042 1.00 0.00 H new ATOM 0 HB ILE B 6 0.686 -3.632 -8.499 1.00 0.00 H new ATOM 0 HG12 ILE B 6 -0.768 -6.108 -7.459 1.00 0.00 H new ATOM 0 HG13 ILE B 6 -1.585 -4.596 -7.804 1.00 0.00 H new ATOM 0 HG21 ILE B 6 1.806 -5.811 -8.891 1.00 0.00 H new ATOM 0 HG22 ILE B 6 2.685 -4.851 -7.678 1.00 0.00 H new ATOM 0 HG23 ILE B 6 1.648 -6.203 -7.163 1.00 0.00 H new ATOM 0 HD11 ILE B 6 -1.694 -6.118 -9.761 1.00 0.00 H new ATOM 0 HD12 ILE B 6 -0.746 -4.664 -10.154 1.00 0.00 H new ATOM 0 HD13 ILE B 6 0.083 -6.199 -9.803 1.00 0.00 H new ATOM 516 N ARG B 7 0.002 -1.502 -6.673 1.00 0.00 N ATOM 517 CA ARG B 7 -0.901 -0.317 -6.624 1.00 0.00 C ATOM 518 C ARG B 7 -0.581 0.656 -7.762 1.00 0.00 C ATOM 519 O ARG B 7 0.558 0.824 -8.152 1.00 0.00 O ATOM 520 CB ARG B 7 -0.621 0.336 -5.272 1.00 0.00 C ATOM 521 CG ARG B 7 0.876 0.626 -5.148 1.00 0.00 C ATOM 522 CD ARG B 7 1.111 1.626 -4.013 1.00 0.00 C ATOM 523 NE ARG B 7 1.801 0.844 -2.951 1.00 0.00 N ATOM 524 CZ ARG B 7 1.471 1.009 -1.700 1.00 0.00 C ATOM 525 NH1 ARG B 7 1.748 2.131 -1.095 1.00 0.00 N ATOM 526 NH2 ARG B 7 0.862 0.052 -1.053 1.00 0.00 N ATOM 0 H ARG B 7 0.950 -1.316 -7.000 1.00 0.00 H new ATOM 0 HA ARG B 7 -1.948 -0.598 -6.738 1.00 0.00 H new ATOM 0 HB2 ARG B 7 -1.191 1.260 -5.177 1.00 0.00 H new ATOM 0 HB3 ARG B 7 -0.943 -0.321 -4.465 1.00 0.00 H new ATOM 0 HG2 ARG B 7 1.421 -0.297 -4.952 1.00 0.00 H new ATOM 0 HG3 ARG B 7 1.258 1.028 -6.086 1.00 0.00 H new ATOM 0 HD2 ARG B 7 1.722 2.465 -4.346 1.00 0.00 H new ATOM 0 HD3 ARG B 7 0.170 2.041 -3.650 1.00 0.00 H new ATOM 0 HE ARG B 7 2.532 0.179 -3.202 1.00 0.00 H new ATOM 0 HH11 ARG B 7 2.223 2.879 -1.600 1.00 0.00 H new ATOM 0 HH12 ARG B 7 1.490 2.260 -0.117 1.00 0.00 H new ATOM 0 HH21 ARG B 7 0.644 -0.825 -1.526 1.00 0.00 H new ATOM 0 HH22 ARG B 7 0.604 0.182 -0.075 1.00 0.00 H new ATOM 540 N TYR B 8 -1.584 1.306 -8.287 1.00 0.00 N ATOM 541 CA TYR B 8 -1.354 2.279 -9.391 1.00 0.00 C ATOM 542 C TYR B 8 -1.902 3.651 -8.989 1.00 0.00 C ATOM 543 O TYR B 8 -2.798 4.181 -9.616 1.00 0.00 O ATOM 544 CB TYR B 8 -2.129 1.716 -10.583 1.00 0.00 C ATOM 545 CG TYR B 8 -1.661 0.309 -10.866 1.00 0.00 C ATOM 546 CD1 TYR B 8 -0.308 -0.021 -10.721 1.00 0.00 C ATOM 547 CD2 TYR B 8 -2.579 -0.666 -11.273 1.00 0.00 C ATOM 548 CE1 TYR B 8 0.126 -1.326 -10.983 1.00 0.00 C ATOM 549 CE2 TYR B 8 -2.146 -1.971 -11.534 1.00 0.00 C ATOM 550 CZ TYR B 8 -0.792 -2.301 -11.389 1.00 0.00 C ATOM 551 OH TYR B 8 -0.364 -3.587 -11.647 1.00 0.00 O ATOM 0 H TYR B 8 -2.557 1.204 -7.997 1.00 0.00 H new ATOM 0 HA TYR B 8 -0.297 2.409 -9.624 1.00 0.00 H new ATOM 0 HB2 TYR B 8 -3.198 1.720 -10.370 1.00 0.00 H new ATOM 0 HB3 TYR B 8 -1.976 2.345 -11.460 1.00 0.00 H new ATOM 0 HD1 TYR B 8 0.401 0.731 -10.407 1.00 0.00 H new ATOM 0 HD2 TYR B 8 -3.622 -0.411 -11.386 1.00 0.00 H new ATOM 0 HE1 TYR B 8 1.170 -1.580 -10.872 1.00 0.00 H new ATOM 0 HE2 TYR B 8 -2.855 -2.723 -11.847 1.00 0.00 H new ATOM 0 HH TYR B 8 0.535 -3.713 -11.278 1.00 0.00 H new ATOM 561 N PHE B 9 -1.375 4.224 -7.942 1.00 0.00 N ATOM 562 CA PHE B 9 -1.868 5.557 -7.490 1.00 0.00 C ATOM 563 C PHE B 9 -1.084 6.679 -8.172 1.00 0.00 C ATOM 564 O PHE B 9 0.022 7.001 -7.786 1.00 0.00 O ATOM 565 CB PHE B 9 -1.625 5.576 -5.981 1.00 0.00 C ATOM 566 CG PHE B 9 -1.766 6.989 -5.466 1.00 0.00 C ATOM 567 CD1 PHE B 9 -2.720 7.846 -6.026 1.00 0.00 C ATOM 568 CD2 PHE B 9 -0.941 7.442 -4.429 1.00 0.00 C ATOM 569 CE1 PHE B 9 -2.850 9.156 -5.550 1.00 0.00 C ATOM 570 CE2 PHE B 9 -1.071 8.753 -3.953 1.00 0.00 C ATOM 571 CZ PHE B 9 -2.026 9.610 -4.514 1.00 0.00 C ATOM 0 H PHE B 9 -0.623 3.827 -7.379 1.00 0.00 H new ATOM 0 HA PHE B 9 -2.918 5.712 -7.739 1.00 0.00 H new ATOM 0 HB2 PHE B 9 -2.338 4.922 -5.479 1.00 0.00 H new ATOM 0 HB3 PHE B 9 -0.629 5.194 -5.757 1.00 0.00 H new ATOM 0 HD1 PHE B 9 -3.356 7.497 -6.826 1.00 0.00 H new ATOM 0 HD2 PHE B 9 -0.205 6.781 -3.996 1.00 0.00 H new ATOM 0 HE1 PHE B 9 -3.587 9.817 -5.983 1.00 0.00 H new ATOM 0 HE2 PHE B 9 -0.435 9.103 -3.153 1.00 0.00 H new ATOM 0 HZ PHE B 9 -2.127 10.621 -4.147 1.00 0.00 H new ATOM 581 N TYR B 10 -1.653 7.282 -9.178 1.00 0.00 N ATOM 582 CA TYR B 10 -0.951 8.391 -9.885 1.00 0.00 C ATOM 583 C TYR B 10 -1.724 9.700 -9.682 1.00 0.00 C ATOM 584 O TYR B 10 -2.474 9.845 -8.737 1.00 0.00 O ATOM 585 CB TYR B 10 -0.955 7.979 -11.357 1.00 0.00 C ATOM 586 CG TYR B 10 -2.341 7.532 -11.755 1.00 0.00 C ATOM 587 CD1 TYR B 10 -3.395 8.454 -11.775 1.00 0.00 C ATOM 588 CD2 TYR B 10 -2.571 6.197 -12.109 1.00 0.00 C ATOM 589 CE1 TYR B 10 -4.680 8.039 -12.148 1.00 0.00 C ATOM 590 CE2 TYR B 10 -3.856 5.783 -12.480 1.00 0.00 C ATOM 591 CZ TYR B 10 -4.910 6.704 -12.500 1.00 0.00 C ATOM 592 OH TYR B 10 -6.176 6.297 -12.868 1.00 0.00 O ATOM 0 H TYR B 10 -2.578 7.054 -9.543 1.00 0.00 H new ATOM 0 HA TYR B 10 0.061 8.557 -9.516 1.00 0.00 H new ATOM 0 HB2 TYR B 10 -0.639 8.816 -11.980 1.00 0.00 H new ATOM 0 HB3 TYR B 10 -0.241 7.172 -11.521 1.00 0.00 H new ATOM 0 HD1 TYR B 10 -3.217 9.484 -11.503 1.00 0.00 H new ATOM 0 HD2 TYR B 10 -1.757 5.487 -12.096 1.00 0.00 H new ATOM 0 HE1 TYR B 10 -5.493 8.749 -12.164 1.00 0.00 H new ATOM 0 HE2 TYR B 10 -4.034 4.753 -12.751 1.00 0.00 H new ATOM 0 HH TYR B 10 -6.163 5.341 -13.083 1.00 0.00 H new ATOM 602 N ASN B 11 -1.553 10.653 -10.559 1.00 0.00 N ATOM 603 CA ASN B 11 -2.284 11.944 -10.404 1.00 0.00 C ATOM 604 C ASN B 11 -3.119 12.228 -11.655 1.00 0.00 C ATOM 605 O ASN B 11 -3.302 11.372 -12.496 1.00 0.00 O ATOM 606 CB ASN B 11 -1.194 13.002 -10.232 1.00 0.00 C ATOM 607 CG ASN B 11 -0.451 13.192 -11.555 1.00 0.00 C ATOM 608 OD1 ASN B 11 -0.935 13.860 -12.447 1.00 0.00 O ATOM 609 ND2 ASN B 11 0.714 12.630 -11.720 1.00 0.00 N ATOM 0 H ASN B 11 -0.941 10.594 -11.373 1.00 0.00 H new ATOM 0 HA ASN B 11 -2.972 11.931 -9.558 1.00 0.00 H new ATOM 0 HB2 ASN B 11 -1.636 13.946 -9.913 1.00 0.00 H new ATOM 0 HB3 ASN B 11 -0.496 12.697 -9.452 1.00 0.00 H new ATOM 0 HD21 ASN B 11 1.219 12.751 -12.598 1.00 0.00 H new ATOM 0 HD22 ASN B 11 1.120 12.069 -10.971 1.00 0.00 H new ATOM 616 N ALA B 12 -3.630 13.420 -11.782 1.00 0.00 N ATOM 617 CA ALA B 12 -4.456 13.753 -12.978 1.00 0.00 C ATOM 618 C ALA B 12 -3.578 14.318 -14.099 1.00 0.00 C ATOM 619 O ALA B 12 -3.563 13.801 -15.198 1.00 0.00 O ATOM 620 CB ALA B 12 -5.447 14.808 -12.490 1.00 0.00 C ATOM 0 H ALA B 12 -3.512 14.179 -11.110 1.00 0.00 H new ATOM 0 HA ALA B 12 -4.958 12.876 -13.387 1.00 0.00 H new ATOM 0 HB1 ALA B 12 -6.094 15.108 -13.314 1.00 0.00 H new ATOM 0 HB2 ALA B 12 -6.053 14.393 -11.685 1.00 0.00 H new ATOM 0 HB3 ALA B 12 -4.902 15.677 -12.123 1.00 0.00 H new ATOM 626 N LYS B 13 -2.864 15.385 -13.814 1.00 0.00 N ATOM 627 CA LYS B 13 -1.975 16.040 -14.832 1.00 0.00 C ATOM 628 C LYS B 13 -1.622 15.094 -15.984 1.00 0.00 C ATOM 629 O LYS B 13 -2.042 15.289 -17.108 1.00 0.00 O ATOM 630 CB LYS B 13 -0.714 16.425 -14.057 1.00 0.00 C ATOM 631 CG LYS B 13 -0.194 17.771 -14.566 1.00 0.00 C ATOM 632 CD LYS B 13 -0.975 18.906 -13.901 1.00 0.00 C ATOM 633 CE LYS B 13 -0.705 20.216 -14.644 1.00 0.00 C ATOM 634 NZ LYS B 13 -2.040 20.866 -14.775 1.00 0.00 N ATOM 0 H LYS B 13 -2.860 15.838 -12.900 1.00 0.00 H new ATOM 0 HA LYS B 13 -2.469 16.895 -15.293 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -0.934 16.487 -12.991 1.00 0.00 H new ATOM 0 HB3 LYS B 13 0.050 15.658 -14.180 1.00 0.00 H new ATOM 0 HG2 LYS B 13 0.869 17.869 -14.345 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -0.301 17.828 -15.649 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -2.042 18.683 -13.912 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -0.680 19.001 -12.856 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -0.011 20.848 -14.090 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -0.258 20.031 -15.621 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -1.937 21.772 -15.275 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -2.678 20.244 -15.312 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -2.438 21.036 -13.829 1.00 0.00 H new ATOM 648 N ASP B 14 -0.853 14.075 -15.722 1.00 0.00 N ATOM 649 CA ASP B 14 -0.481 13.128 -16.812 1.00 0.00 C ATOM 650 C ASP B 14 -0.958 11.714 -16.477 1.00 0.00 C ATOM 651 O ASP B 14 -0.863 10.810 -17.284 1.00 0.00 O ATOM 652 CB ASP B 14 1.046 13.177 -16.876 1.00 0.00 C ATOM 653 CG ASP B 14 1.515 12.686 -18.246 1.00 0.00 C ATOM 654 OD1 ASP B 14 0.864 13.012 -19.225 1.00 0.00 O ATOM 655 OD2 ASP B 14 2.517 11.993 -18.295 1.00 0.00 O ATOM 0 H ASP B 14 -0.466 13.856 -14.804 1.00 0.00 H new ATOM 0 HA ASP B 14 -0.939 13.398 -17.764 1.00 0.00 H new ATOM 0 HB2 ASP B 14 1.395 14.195 -16.704 1.00 0.00 H new ATOM 0 HB3 ASP B 14 1.474 12.556 -16.089 1.00 0.00 H new ATOM 660 N GLY B 15 -1.471 11.513 -15.295 1.00 0.00 N ATOM 661 CA GLY B 15 -1.949 10.153 -14.917 1.00 0.00 C ATOM 662 C GLY B 15 -0.770 9.310 -14.426 1.00 0.00 C ATOM 663 O GLY B 15 -0.679 8.131 -14.710 1.00 0.00 O ATOM 0 H GLY B 15 -1.580 12.229 -14.576 1.00 0.00 H new ATOM 0 HA2 GLY B 15 -2.706 10.227 -14.136 1.00 0.00 H new ATOM 0 HA3 GLY B 15 -2.421 9.672 -15.774 1.00 0.00 H new HETATM 667 N CLH B 16 0.134 9.900 -13.691 1.00 0.00 N HETATM 668 CA CLH B 16 1.304 9.125 -13.184 1.00 0.00 C HETATM 669 CB CLH B 16 2.337 9.184 -14.310 1.00 0.00 C HETATM 670 CG CLH B 16 2.626 7.769 -14.812 1.00 0.00 C HETATM 671 CD CLH B 16 2.856 7.801 -16.323 1.00 0.00 C HETATM 672 CE CLH B 16 1.934 6.786 -17.002 1.00 0.00 C HETATM 673 NZ CLH B 16 2.480 5.456 -16.616 1.00 0.00 N HETATM 674 CH CLH B 16 3.260 4.808 -17.438 1.00 0.00 C HETATM 675 OI CLH B 16 3.556 5.271 -18.522 1.00 0.00 O HETATM 676 CI CLH B 16 3.789 3.447 -16.984 1.00 0.00 C HETATM 677 NJ CLH B 16 3.177 2.374 -17.816 1.00 0.00 N HETATM 678 CK CLH B 16 3.791 1.231 -17.961 1.00 0.00 C HETATM 679 OL CLH B 16 4.860 0.953 -17.456 1.00 0.00 O HETATM 680 C CLH B 16 1.862 9.771 -11.912 1.00 0.00 C HETATM 681 O CLH B 16 2.374 10.873 -11.940 1.00 0.00 O HETATM 682 CL CLH B 16 3.080 0.362 -18.762 1.00 0.00 C HETATM 0 HZ CLH B 16 2.245 5.051 -15.710 1.00 0.00 H new HETATM 0 HNJ CLH B 16 2.279 2.532 -18.272 1.00 0.00 H new HETATM 0 HI2 CLH B 16 4.875 3.418 -17.075 1.00 0.00 H new HETATM 0 HI1 CLH B 16 3.553 3.286 -15.932 1.00 0.00 H new HETATM 0 HG3 CLH B 16 3.504 7.365 -14.308 1.00 0.00 H new HETATM 0 HG2 CLH B 16 1.791 7.110 -14.574 1.00 0.00 H new HETATM 0 HE3 CLH B 16 0.903 6.902 -16.667 1.00 0.00 H new HETATM 0 HE2 CLH B 16 1.934 6.914 -18.084 1.00 0.00 H new HETATM 0 HD3 CLH B 16 2.661 8.801 -16.710 1.00 0.00 H new HETATM 0 HD2 CLH B 16 3.897 7.570 -16.548 1.00 0.00 H new HETATM 0 HB3 CLH B 16 1.965 9.802 -15.127 1.00 0.00 H new HETATM 0 HB2 CLH B 16 3.255 9.649 -13.951 1.00 0.00 H new HETATM 0 HA CLH B 16 1.037 8.100 -12.927 1.00 0.00 H new HETATM 698 N ABA B 17 1.774 9.095 -10.798 1.00 0.00 N HETATM 699 CA ABA B 17 2.310 9.679 -9.533 1.00 0.00 C HETATM 700 C ABA B 17 2.856 8.582 -8.613 1.00 0.00 C HETATM 701 O ABA B 17 3.818 8.787 -7.898 1.00 0.00 O HETATM 702 CB ABA B 17 1.129 10.398 -8.878 1.00 0.00 C HETATM 703 CG ABA B 17 1.632 11.644 -8.147 1.00 0.00 C HETATM 0 HG3 ABA B 17 2.115 12.313 -8.859 1.00 0.00 H new HETATM 0 HG2 ABA B 17 2.349 11.351 -7.380 1.00 0.00 H new HETATM 0 HG1 ABA B 17 0.791 12.156 -7.680 1.00 0.00 H new HETATM 0 HB3 ABA B 17 0.626 9.731 -8.178 1.00 0.00 H new HETATM 0 HB2 ABA B 17 0.395 10.678 -9.634 1.00 0.00 H new HETATM 0 HA ABA B 17 3.138 10.360 -9.727 1.00 0.00 H new HETATM 0 H ABA B 17 1.807 8.087 -10.948 1.00 0.00 H new ATOM 711 N GLN B 18 2.259 7.422 -8.620 1.00 0.00 N ATOM 712 CA GLN B 18 2.758 6.326 -7.739 1.00 0.00 C ATOM 713 C GLN B 18 2.253 4.968 -8.235 1.00 0.00 C ATOM 714 O GLN B 18 1.438 4.330 -7.600 1.00 0.00 O ATOM 715 CB GLN B 18 2.183 6.637 -6.356 1.00 0.00 C ATOM 716 CG GLN B 18 3.321 6.725 -5.337 1.00 0.00 C ATOM 717 CD GLN B 18 2.759 7.148 -3.979 1.00 0.00 C ATOM 718 OE1 GLN B 18 2.223 6.337 -3.250 1.00 0.00 O ATOM 719 NE2 GLN B 18 2.858 8.395 -3.606 1.00 0.00 N ATOM 0 H GLN B 18 1.450 7.185 -9.195 1.00 0.00 H new ATOM 0 HA GLN B 18 3.847 6.273 -7.728 1.00 0.00 H new ATOM 0 HB2 GLN B 18 1.631 7.577 -6.383 1.00 0.00 H new ATOM 0 HB3 GLN B 18 1.476 5.861 -6.062 1.00 0.00 H new ATOM 0 HG2 GLN B 18 3.821 5.761 -5.251 1.00 0.00 H new ATOM 0 HG3 GLN B 18 4.069 7.443 -5.673 1.00 0.00 H new ATOM 0 HE21 GLN B 18 3.308 9.076 -4.218 1.00 0.00 H new ATOM 0 HE22 GLN B 18 2.486 8.688 -2.703 1.00 0.00 H new ATOM 728 N THR B 19 2.731 4.520 -9.364 1.00 0.00 N ATOM 729 CA THR B 19 2.273 3.202 -9.893 1.00 0.00 C ATOM 730 C THR B 19 3.434 2.202 -9.909 1.00 0.00 C ATOM 731 O THR B 19 4.269 2.221 -10.792 1.00 0.00 O ATOM 732 CB THR B 19 1.796 3.488 -11.318 1.00 0.00 C ATOM 733 OG1 THR B 19 0.696 4.387 -11.275 1.00 0.00 O ATOM 734 CG2 THR B 19 1.366 2.182 -11.985 1.00 0.00 C ATOM 0 H THR B 19 3.416 5.007 -9.942 1.00 0.00 H new ATOM 0 HA THR B 19 1.486 2.765 -9.279 1.00 0.00 H new ATOM 0 HB THR B 19 2.608 3.935 -11.892 1.00 0.00 H new ATOM 0 HG1 THR B 19 0.390 4.573 -12.187 1.00 0.00 H new ATOM 0 HG21 THR B 19 1.026 2.387 -13.000 1.00 0.00 H new ATOM 0 HG22 THR B 19 2.211 1.494 -12.017 1.00 0.00 H new ATOM 0 HG23 THR B 19 0.554 1.732 -11.414 1.00 0.00 H new ATOM 742 N PHE B 20 3.489 1.328 -8.943 1.00 0.00 N ATOM 743 CA PHE B 20 4.594 0.327 -8.907 1.00 0.00 C ATOM 744 C PHE B 20 4.120 -0.963 -8.230 1.00 0.00 C ATOM 745 O PHE B 20 2.938 -1.193 -8.073 1.00 0.00 O ATOM 746 CB PHE B 20 5.702 0.987 -8.086 1.00 0.00 C ATOM 747 CG PHE B 20 5.154 1.402 -6.742 1.00 0.00 C ATOM 748 CD1 PHE B 20 4.295 2.503 -6.646 1.00 0.00 C ATOM 749 CD2 PHE B 20 5.505 0.685 -5.592 1.00 0.00 C ATOM 750 CE1 PHE B 20 3.787 2.888 -5.400 1.00 0.00 C ATOM 751 CE2 PHE B 20 4.996 1.069 -4.345 1.00 0.00 C ATOM 752 CZ PHE B 20 4.137 2.171 -4.250 1.00 0.00 C ATOM 0 H PHE B 20 2.818 1.263 -8.177 1.00 0.00 H new ATOM 0 HA PHE B 20 4.935 0.054 -9.906 1.00 0.00 H new ATOM 0 HB2 PHE B 20 6.533 0.294 -7.954 1.00 0.00 H new ATOM 0 HB3 PHE B 20 6.093 1.856 -8.615 1.00 0.00 H new ATOM 0 HD1 PHE B 20 4.024 3.056 -7.534 1.00 0.00 H new ATOM 0 HD2 PHE B 20 6.168 -0.164 -5.666 1.00 0.00 H new ATOM 0 HE1 PHE B 20 3.125 3.738 -5.326 1.00 0.00 H new ATOM 0 HE2 PHE B 20 5.266 0.516 -3.458 1.00 0.00 H new ATOM 0 HZ PHE B 20 3.744 2.468 -3.289 1.00 0.00 H new ATOM 762 N VAL B 21 5.033 -1.804 -7.827 1.00 0.00 N ATOM 763 CA VAL B 21 4.632 -3.076 -7.161 1.00 0.00 C ATOM 764 C VAL B 21 4.853 -2.971 -5.650 1.00 0.00 C ATOM 765 O VAL B 21 5.703 -2.237 -5.187 1.00 0.00 O ATOM 766 CB VAL B 21 5.544 -4.145 -7.764 1.00 0.00 C ATOM 767 CG1 VAL B 21 7.006 -3.779 -7.497 1.00 0.00 C ATOM 768 CG2 VAL B 21 5.235 -5.499 -7.121 1.00 0.00 C ATOM 0 H VAL B 21 6.038 -1.666 -7.930 1.00 0.00 H new ATOM 0 HA VAL B 21 3.578 -3.308 -7.313 1.00 0.00 H new ATOM 0 HB VAL B 21 5.373 -4.203 -8.839 1.00 0.00 H new ATOM 0 HG11 VAL B 21 7.656 -4.541 -7.927 1.00 0.00 H new ATOM 0 HG12 VAL B 21 7.228 -2.814 -7.952 1.00 0.00 H new ATOM 0 HG13 VAL B 21 7.176 -3.721 -6.422 1.00 0.00 H new ATOM 0 HG21 VAL B 21 5.884 -6.262 -7.550 1.00 0.00 H new ATOM 0 HG22 VAL B 21 5.406 -5.439 -6.046 1.00 0.00 H new ATOM 0 HG23 VAL B 21 4.194 -5.762 -7.308 1.00 0.00 H new ATOM 778 N TYR B 22 4.098 -3.702 -4.876 1.00 0.00 N ATOM 779 CA TYR B 22 4.270 -3.642 -3.396 1.00 0.00 C ATOM 780 C TYR B 22 4.102 -5.037 -2.787 1.00 0.00 C ATOM 781 O TYR B 22 3.089 -5.346 -2.190 1.00 0.00 O ATOM 782 CB TYR B 22 3.166 -2.705 -2.905 1.00 0.00 C ATOM 783 CG TYR B 22 3.188 -2.652 -1.396 1.00 0.00 C ATOM 784 CD1 TYR B 22 4.394 -2.424 -0.723 1.00 0.00 C ATOM 785 CD2 TYR B 22 2.005 -2.834 -0.671 1.00 0.00 C ATOM 786 CE1 TYR B 22 4.417 -2.377 0.676 1.00 0.00 C ATOM 787 CE2 TYR B 22 2.028 -2.787 0.729 1.00 0.00 C ATOM 788 CZ TYR B 22 3.234 -2.559 1.403 1.00 0.00 C ATOM 789 OH TYR B 22 3.257 -2.512 2.781 1.00 0.00 O ATOM 0 H TYR B 22 3.370 -4.337 -5.204 1.00 0.00 H new ATOM 0 HA TYR B 22 5.260 -3.288 -3.110 1.00 0.00 H new ATOM 0 HB2 TYR B 22 3.311 -1.706 -3.317 1.00 0.00 H new ATOM 0 HB3 TYR B 22 2.195 -3.056 -3.254 1.00 0.00 H new ATOM 0 HD1 TYR B 22 5.307 -2.284 -1.283 1.00 0.00 H new ATOM 0 HD2 TYR B 22 1.075 -3.011 -1.190 1.00 0.00 H new ATOM 0 HE1 TYR B 22 5.348 -2.200 1.195 1.00 0.00 H new ATOM 0 HE2 TYR B 22 1.115 -2.927 1.289 1.00 0.00 H new ATOM 0 HH TYR B 22 2.352 -2.657 3.128 1.00 0.00 H new ATOM 799 N GLY B 23 5.084 -5.881 -2.937 1.00 0.00 N ATOM 800 CA GLY B 23 4.981 -7.254 -2.370 1.00 0.00 C ATOM 801 C GLY B 23 4.841 -7.175 -0.849 1.00 0.00 C ATOM 802 O GLY B 23 3.903 -7.690 -0.275 1.00 0.00 O ATOM 0 H GLY B 23 5.955 -5.679 -3.428 1.00 0.00 H new ATOM 0 HA2 GLY B 23 4.122 -7.771 -2.797 1.00 0.00 H new ATOM 0 HA3 GLY B 23 5.865 -7.834 -2.634 1.00 0.00 H new ATOM 806 N GLY B 24 5.769 -6.539 -0.190 1.00 0.00 N ATOM 807 CA GLY B 24 5.688 -6.433 1.295 1.00 0.00 C ATOM 808 C GLY B 24 6.885 -7.147 1.923 1.00 0.00 C ATOM 809 O GLY B 24 7.505 -6.649 2.842 1.00 0.00 O ATOM 0 H GLY B 24 6.580 -6.088 -0.614 1.00 0.00 H new ATOM 0 HA2 GLY B 24 5.677 -5.385 1.595 1.00 0.00 H new ATOM 0 HA3 GLY B 24 4.758 -6.876 1.652 1.00 0.00 H new ATOM 813 N CYS B 25 7.217 -8.310 1.433 1.00 0.00 N ATOM 814 CA CYS B 25 8.377 -9.055 2.000 1.00 0.00 C ATOM 815 C CYS B 25 9.636 -8.779 1.175 1.00 0.00 C ATOM 816 O CYS B 25 9.725 -7.781 0.488 1.00 0.00 O ATOM 817 CB CYS B 25 7.984 -10.529 1.905 1.00 0.00 C ATOM 818 SG CYS B 25 6.501 -10.821 2.902 1.00 0.00 S ATOM 0 H CYS B 25 6.735 -8.777 0.665 1.00 0.00 H new ATOM 0 HA CYS B 25 8.599 -8.758 3.025 1.00 0.00 H new ATOM 0 HB2 CYS B 25 7.797 -10.801 0.866 1.00 0.00 H new ATOM 0 HB3 CYS B 25 8.802 -11.158 2.256 1.00 0.00 H new HETATM 823 N NH2 B 26 10.624 -9.631 1.213 1.00 0.00 N TER 826 NH2 B 26