USER MOD reduce.3.24.130724 H: found=0, std=0, add=398, 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 4 CLG H : 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 NoAdj-H: B 17 ABA H : 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= -0.202 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -8.67! C(o=-8.7!,f=-22!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot -92:sc= 0.546 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 180:sc= 0 USER MOD Single : B 10 TYR OH : rot 180:sc= 0 USER MOD Single : B 11 ASN : amide:sc= -18.1! C(o=-18!,f=-28!) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 18 GLN : amide:sc= -4.49! C(o=-4.5!,f=-5.2!) USER MOD Single : B 19 THR OG1 : rot -127:sc= -1.4! USER MOD Single : B 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 CA MPT A 1 -5.230 -7.270 5.492 1.00 0.00 C HETATM 2 C MPT A 1 -5.939 -7.516 4.156 1.00 0.00 C HETATM 3 O MPT A 1 -7.143 -7.393 4.052 1.00 0.00 O HETATM 4 CB MPT A 1 -3.936 -6.494 5.264 1.00 0.00 C HETATM 5 SG MPT A 1 -2.535 -7.460 5.880 1.00 0.00 S HETATM 0 HB2 MPT A 1 -3.808 -6.284 4.202 1.00 0.00 H new HETATM 0 HB1 MPT A 1 -3.981 -5.533 5.776 1.00 0.00 H new HETATM 0 HA2 MPT A 1 -5.884 -6.713 6.162 1.00 0.00 H new HETATM 0 HA1 MPT A 1 -5.012 -8.221 5.977 1.00 0.00 H new ATOM 10 N LYS A 2 -5.193 -7.864 3.139 1.00 0.00 N ATOM 11 CA LYS A 2 -5.799 -8.124 1.796 1.00 0.00 C ATOM 12 C LYS A 2 -6.964 -7.168 1.531 1.00 0.00 C ATOM 13 O LYS A 2 -7.996 -7.556 1.021 1.00 0.00 O ATOM 14 CB LYS A 2 -6.279 -9.580 1.840 1.00 0.00 C ATOM 15 CG LYS A 2 -7.504 -9.713 2.751 1.00 0.00 C ATOM 16 CD LYS A 2 -7.053 -10.090 4.164 1.00 0.00 C ATOM 17 CE LYS A 2 -7.410 -11.551 4.442 1.00 0.00 C ATOM 18 NZ LYS A 2 -8.731 -11.500 5.128 1.00 0.00 N ATOM 0 H LYS A 2 -4.181 -7.980 3.181 1.00 0.00 H new ATOM 0 HA LYS A 2 -5.083 -7.963 0.990 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -6.528 -9.918 0.834 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -5.477 -10.223 2.203 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -8.057 -8.774 2.773 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -8.181 -10.473 2.359 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.978 -9.942 4.265 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -7.535 -9.441 4.896 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -7.467 -12.126 3.518 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.657 -12.029 5.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -9.044 -12.466 5.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -8.645 -10.952 6.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -9.429 -11.046 4.504 1.00 0.00 H new ATOM 32 N ALA A 3 -6.803 -5.919 1.868 1.00 0.00 N ATOM 33 CA ALA A 3 -7.900 -4.940 1.632 1.00 0.00 C ATOM 34 C ALA A 3 -7.507 -3.964 0.525 1.00 0.00 C ATOM 35 O ALA A 3 -7.819 -2.792 0.575 1.00 0.00 O ATOM 36 CB ALA A 3 -8.077 -4.207 2.962 1.00 0.00 C ATOM 0 H ALA A 3 -5.961 -5.534 2.296 1.00 0.00 H new ATOM 0 HA ALA A 3 -8.823 -5.424 1.313 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -8.871 -3.467 2.866 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -8.341 -4.923 3.740 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -7.146 -3.708 3.229 1.00 0.00 H new HETATM 42 N CLG A 4 -6.831 -4.445 -0.480 1.00 0.00 N HETATM 43 CA CLG A 4 -6.425 -3.546 -1.601 1.00 0.00 C HETATM 44 CB CLG A 4 -4.941 -3.206 -1.375 1.00 0.00 C HETATM 45 CG CLG A 4 -4.672 -2.936 0.110 1.00 0.00 C HETATM 46 CD CLG A 4 -5.123 -1.516 0.462 1.00 0.00 C HETATM 47 CE CLG A 4 -4.266 -0.979 1.610 1.00 0.00 C HETATM 48 NZ CLG A 4 -3.876 0.396 1.190 1.00 0.00 N HETATM 49 CH CLG A 4 -2.683 0.848 1.465 1.00 0.00 C HETATM 50 OI CLG A 4 -1.873 0.168 2.062 1.00 0.00 O HETATM 51 CI CLG A 4 -2.344 2.268 1.007 1.00 0.00 C HETATM 52 NJ CLG A 4 -0.863 2.423 0.918 1.00 0.00 N HETATM 53 CK CLG A 4 -0.348 3.573 0.581 1.00 0.00 C HETATM 54 OL CLG A 4 -1.052 4.532 0.335 1.00 0.00 O HETATM 55 C CLG A 4 -6.622 -4.244 -2.949 1.00 0.00 C HETATM 56 O CLG A 4 -5.770 -4.201 -3.812 1.00 0.00 O HETATM 57 CL CLG A 4 1.178 3.669 0.506 1.00 0.00 C HETATM 58 OM CLG A 4 1.550 4.985 0.126 1.00 0.00 O HETATM 59 NM CLG A 4 2.963 5.099 0.049 1.00 0.00 N HETATM 0 HZ CLG A 4 -4.541 0.984 0.688 1.00 0.00 H new HETATM 0 HNJ CLG A 4 -0.254 1.630 1.120 1.00 0.00 H new HETATM 0 HL2 CLG A 4 1.617 3.420 1.472 1.00 0.00 H new HETATM 0 HL1 CLG A 4 1.564 2.948 -0.215 1.00 0.00 H new HETATM 0 HI2 CLG A 4 -2.800 2.467 0.037 1.00 0.00 H new HETATM 0 HI1 CLG A 4 -2.755 2.995 1.708 1.00 0.00 H new HETATM 0 HG3 CLG A 4 -5.206 -3.661 0.725 1.00 0.00 H new HETATM 0 HG2 CLG A 4 -3.610 -3.055 0.326 1.00 0.00 H new HETATM 0 HE3 CLG A 4 -4.825 -0.962 2.545 1.00 0.00 H new HETATM 0 HE2 CLG A 4 -3.389 -1.605 1.774 1.00 0.00 H new HETATM 0 HD3 CLG A 4 -5.031 -0.867 -0.409 1.00 0.00 H new HETATM 0 HD2 CLG A 4 -6.175 -1.517 0.749 1.00 0.00 H new HETATM 0 HB3 CLG A 4 -4.316 -4.030 -1.720 1.00 0.00 H new HETATM 0 HB2 CLG A 4 -4.668 -2.331 -1.965 1.00 0.00 H new HETATM 0 HA CLG A 4 -7.034 -2.642 -1.619 1.00 0.00 H new ATOM 76 N ILE A 5 -7.748 -4.876 -3.139 1.00 0.00 N ATOM 77 CA ILE A 5 -8.008 -5.570 -4.436 1.00 0.00 C ATOM 78 C ILE A 5 -8.342 -4.537 -5.521 1.00 0.00 C ATOM 79 O ILE A 5 -8.372 -3.351 -5.266 1.00 0.00 O ATOM 80 CB ILE A 5 -9.210 -6.478 -4.162 1.00 0.00 C ATOM 81 CG1 ILE A 5 -8.944 -7.308 -2.903 1.00 0.00 C ATOM 82 CG2 ILE A 5 -9.427 -7.417 -5.350 1.00 0.00 C ATOM 83 CD1 ILE A 5 -10.102 -8.283 -2.680 1.00 0.00 C ATOM 0 H ILE A 5 -8.500 -4.943 -2.453 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.146 -6.136 -4.790 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.100 -5.865 -4.017 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.008 -7.856 -3.007 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.835 -6.653 -2.039 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -10.283 -8.062 -5.152 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.615 -6.829 -6.249 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.537 -8.030 -5.497 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.913 -8.874 -1.784 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -11.030 -7.724 -2.557 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.190 -8.947 -3.540 1.00 0.00 H new ATOM 95 N ILE A 6 -8.587 -4.980 -6.728 1.00 0.00 N ATOM 96 CA ILE A 6 -8.916 -4.023 -7.827 1.00 0.00 C ATOM 97 C ILE A 6 -9.833 -2.911 -7.313 1.00 0.00 C ATOM 98 O ILE A 6 -11.039 -3.053 -7.279 1.00 0.00 O ATOM 99 CB ILE A 6 -9.634 -4.860 -8.885 1.00 0.00 C ATOM 100 CG1 ILE A 6 -8.776 -6.076 -9.241 1.00 0.00 C ATOM 101 CG2 ILE A 6 -9.859 -4.013 -10.139 1.00 0.00 C ATOM 102 CD1 ILE A 6 -9.559 -7.357 -8.946 1.00 0.00 C ATOM 0 H ILE A 6 -8.573 -5.963 -7.000 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.025 -3.538 -8.225 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.595 -5.194 -8.493 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -8.497 -6.042 -10.294 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.850 -6.062 -8.666 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -10.371 -4.610 -10.894 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -10.469 -3.145 -9.887 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.898 -3.680 -10.530 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -8.948 -8.223 -9.200 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -9.815 -7.391 -7.887 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -10.472 -7.370 -9.541 1.00 0.00 H new ATOM 114 N ARG A 7 -9.269 -1.804 -6.913 1.00 0.00 N ATOM 115 CA ARG A 7 -10.105 -0.683 -6.402 1.00 0.00 C ATOM 116 C ARG A 7 -9.799 0.600 -7.178 1.00 0.00 C ATOM 117 O ARG A 7 -8.654 0.929 -7.429 1.00 0.00 O ATOM 118 CB ARG A 7 -9.709 -0.530 -4.934 1.00 0.00 C ATOM 119 CG ARG A 7 -10.832 -1.062 -4.042 1.00 0.00 C ATOM 120 CD ARG A 7 -10.343 -2.300 -3.287 1.00 0.00 C ATOM 121 NE ARG A 7 -11.225 -3.406 -3.752 1.00 0.00 N ATOM 122 CZ ARG A 7 -12.442 -3.507 -3.292 1.00 0.00 C ATOM 123 NH1 ARG A 7 -13.422 -2.898 -3.902 1.00 0.00 N ATOM 124 NH2 ARG A 7 -12.679 -4.217 -2.224 1.00 0.00 N ATOM 0 H ARG A 7 -8.264 -1.628 -6.918 1.00 0.00 H new ATOM 0 HA ARG A 7 -11.171 -0.877 -6.517 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -8.786 -1.075 -4.737 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -9.516 0.518 -4.706 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -11.145 -0.293 -3.336 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -11.703 -1.313 -4.647 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -9.296 -2.510 -3.508 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -10.419 -2.161 -2.209 1.00 0.00 H new ATOM 0 HE ARG A 7 -10.878 -4.085 -4.430 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -13.236 -2.344 -4.738 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -14.373 -2.977 -3.543 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -11.913 -4.694 -1.748 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -13.630 -4.296 -1.865 1.00 0.00 H new ATOM 138 N TYR A 8 -10.816 1.324 -7.564 1.00 0.00 N ATOM 139 CA TYR A 8 -10.590 2.584 -8.328 1.00 0.00 C ATOM 140 C TYR A 8 -11.300 3.755 -7.643 1.00 0.00 C ATOM 141 O TYR A 8 -12.512 3.844 -7.640 1.00 0.00 O ATOM 142 CB TYR A 8 -11.201 2.324 -9.703 1.00 0.00 C ATOM 143 CG TYR A 8 -10.174 1.673 -10.597 1.00 0.00 C ATOM 144 CD1 TYR A 8 -9.701 0.390 -10.300 1.00 0.00 C ATOM 145 CD2 TYR A 8 -9.697 2.352 -11.724 1.00 0.00 C ATOM 146 CE1 TYR A 8 -8.749 -0.214 -11.129 1.00 0.00 C ATOM 147 CE2 TYR A 8 -8.745 1.748 -12.553 1.00 0.00 C ATOM 148 CZ TYR A 8 -8.271 0.465 -12.256 1.00 0.00 C ATOM 149 OH TYR A 8 -7.332 -0.131 -13.074 1.00 0.00 O ATOM 0 H TYR A 8 -11.794 1.096 -7.383 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.533 2.845 -8.390 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -12.076 1.681 -9.608 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -11.541 3.261 -10.144 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -10.071 -0.134 -9.431 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -10.063 3.342 -11.954 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -8.383 -1.204 -10.899 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.376 2.272 -13.422 1.00 0.00 H new ATOM 0 HH TYR A 8 -7.109 0.475 -13.811 1.00 0.00 H new ATOM 159 N PHE A 9 -10.554 4.657 -7.067 1.00 0.00 N ATOM 160 CA PHE A 9 -11.187 5.824 -6.389 1.00 0.00 C ATOM 161 C PHE A 9 -10.564 7.123 -6.903 1.00 0.00 C ATOM 162 O PHE A 9 -9.558 7.584 -6.400 1.00 0.00 O ATOM 163 CB PHE A 9 -10.888 5.629 -4.902 1.00 0.00 C ATOM 164 CG PHE A 9 -11.618 4.405 -4.406 1.00 0.00 C ATOM 165 CD1 PHE A 9 -11.242 3.135 -4.861 1.00 0.00 C ATOM 166 CD2 PHE A 9 -12.672 4.538 -3.495 1.00 0.00 C ATOM 167 CE1 PHE A 9 -11.919 1.999 -4.404 1.00 0.00 C ATOM 168 CE2 PHE A 9 -13.350 3.402 -3.039 1.00 0.00 C ATOM 169 CZ PHE A 9 -12.973 2.132 -3.493 1.00 0.00 C ATOM 0 H PHE A 9 -9.535 4.637 -7.036 1.00 0.00 H new ATOM 0 HA PHE A 9 -12.259 5.888 -6.578 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -9.815 5.515 -4.746 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -11.201 6.507 -4.338 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -10.429 3.032 -5.565 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -12.962 5.517 -3.144 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -11.628 1.020 -4.754 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -14.164 3.505 -2.337 1.00 0.00 H new ATOM 0 HZ PHE A 9 -13.496 1.255 -3.140 1.00 0.00 H new ATOM 179 N TYR A 10 -11.150 7.713 -7.907 1.00 0.00 N ATOM 180 CA TYR A 10 -10.588 8.976 -8.463 1.00 0.00 C ATOM 181 C TYR A 10 -11.316 10.190 -7.884 1.00 0.00 C ATOM 182 O TYR A 10 -12.242 10.710 -8.475 1.00 0.00 O ATOM 183 CB TYR A 10 -10.817 8.881 -9.971 1.00 0.00 C ATOM 184 CG TYR A 10 -10.614 10.238 -10.602 1.00 0.00 C ATOM 185 CD1 TYR A 10 -9.461 10.977 -10.314 1.00 0.00 C ATOM 186 CD2 TYR A 10 -11.577 10.756 -11.476 1.00 0.00 C ATOM 187 CE1 TYR A 10 -9.270 12.234 -10.900 1.00 0.00 C ATOM 188 CE2 TYR A 10 -11.387 12.013 -12.062 1.00 0.00 C ATOM 189 CZ TYR A 10 -10.234 12.752 -11.774 1.00 0.00 C ATOM 190 OH TYR A 10 -10.046 13.991 -12.351 1.00 0.00 O ATOM 0 H TYR A 10 -11.995 7.375 -8.367 1.00 0.00 H new ATOM 0 HA TYR A 10 -9.533 9.098 -8.216 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -10.128 8.159 -10.409 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -11.826 8.522 -10.174 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.718 10.577 -9.639 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -12.467 10.186 -11.698 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.380 12.804 -10.678 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.130 12.412 -12.736 1.00 0.00 H new ATOM 0 HH TYR A 10 -10.807 14.200 -12.931 1.00 0.00 H new ATOM 200 N ASN A 11 -10.898 10.654 -6.740 1.00 0.00 N ATOM 201 CA ASN A 11 -11.563 11.843 -6.137 1.00 0.00 C ATOM 202 C ASN A 11 -11.267 13.080 -6.987 1.00 0.00 C ATOM 203 O ASN A 11 -10.134 13.505 -7.111 1.00 0.00 O ATOM 204 CB ASN A 11 -10.943 11.984 -4.747 1.00 0.00 C ATOM 205 CG ASN A 11 -9.420 11.952 -4.864 1.00 0.00 C ATOM 206 OD1 ASN A 11 -8.886 11.901 -5.955 1.00 0.00 O ATOM 207 ND2 ASN A 11 -8.691 11.979 -3.782 1.00 0.00 N ATOM 0 H ASN A 11 -10.127 10.263 -6.198 1.00 0.00 H new ATOM 0 HA ASN A 11 -12.646 11.736 -6.084 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -11.264 12.919 -4.287 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -11.286 11.176 -4.100 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.674 11.957 -3.852 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -9.139 12.022 -2.866 1.00 0.00 H new ATOM 214 N ALA A 12 -12.276 13.656 -7.582 1.00 0.00 N ATOM 215 CA ALA A 12 -12.053 14.860 -8.432 1.00 0.00 C ATOM 216 C ALA A 12 -11.589 16.039 -7.572 1.00 0.00 C ATOM 217 O ALA A 12 -10.953 16.955 -8.051 1.00 0.00 O ATOM 218 CB ALA A 12 -13.412 15.154 -9.064 1.00 0.00 C ATOM 0 H ALA A 12 -13.245 13.345 -7.516 1.00 0.00 H new ATOM 0 HA ALA A 12 -11.281 14.698 -9.185 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -13.332 16.030 -9.707 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -13.731 14.297 -9.657 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -14.144 15.345 -8.280 1.00 0.00 H new ATOM 224 N LYS A 13 -11.895 16.020 -6.302 1.00 0.00 N ATOM 225 CA LYS A 13 -11.458 17.139 -5.420 1.00 0.00 C ATOM 226 C LYS A 13 -9.987 17.440 -5.687 1.00 0.00 C ATOM 227 O LYS A 13 -9.645 18.427 -6.307 1.00 0.00 O ATOM 228 CB LYS A 13 -11.657 16.626 -3.993 1.00 0.00 C ATOM 229 CG LYS A 13 -12.352 17.701 -3.155 1.00 0.00 C ATOM 230 CD LYS A 13 -11.493 18.032 -1.934 1.00 0.00 C ATOM 231 CE LYS A 13 -11.702 19.497 -1.544 1.00 0.00 C ATOM 232 NZ LYS A 13 -10.733 20.259 -2.380 1.00 0.00 N ATOM 0 H LYS A 13 -12.426 15.282 -5.840 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.018 18.058 -5.592 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -12.255 15.715 -4.003 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.695 16.370 -3.550 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.511 18.597 -3.754 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -13.334 17.351 -2.838 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.760 17.381 -1.101 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.441 17.850 -2.156 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.726 19.815 -1.738 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.515 19.653 -0.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.816 21.274 -2.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.766 19.939 -2.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.939 20.096 -3.386 1.00 0.00 H new ATOM 246 N ASP A 14 -9.114 16.579 -5.246 1.00 0.00 N ATOM 247 CA ASP A 14 -7.666 16.798 -5.500 1.00 0.00 C ATOM 248 C ASP A 14 -7.294 16.182 -6.851 1.00 0.00 C ATOM 249 O ASP A 14 -6.157 16.233 -7.276 1.00 0.00 O ATOM 250 CB ASP A 14 -6.947 16.075 -4.359 1.00 0.00 C ATOM 251 CG ASP A 14 -7.347 14.599 -4.356 1.00 0.00 C ATOM 252 OD1 ASP A 14 -8.535 14.328 -4.409 1.00 0.00 O ATOM 253 OD2 ASP A 14 -6.458 13.765 -4.300 1.00 0.00 O ATOM 0 H ASP A 14 -9.341 15.734 -4.721 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.396 17.853 -5.535 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -5.868 16.170 -4.478 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.204 16.534 -3.404 1.00 0.00 H new ATOM 258 N GLY A 15 -8.251 15.601 -7.530 1.00 0.00 N ATOM 259 CA GLY A 15 -7.955 14.982 -8.853 1.00 0.00 C ATOM 260 C GLY A 15 -6.910 13.879 -8.681 1.00 0.00 C ATOM 261 O GLY A 15 -5.794 13.990 -9.149 1.00 0.00 O ATOM 0 H GLY A 15 -9.222 15.530 -7.224 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.867 14.569 -9.285 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.589 15.739 -9.546 1.00 0.00 H new ATOM 265 N LEU A 16 -7.258 12.814 -8.012 1.00 0.00 N ATOM 266 CA LEU A 16 -6.277 11.706 -7.814 1.00 0.00 C ATOM 267 C LEU A 16 -6.916 10.360 -8.164 1.00 0.00 C ATOM 268 O LEU A 16 -7.679 9.807 -7.397 1.00 0.00 O ATOM 269 CB LEU A 16 -5.910 11.761 -6.330 1.00 0.00 C ATOM 270 CG LEU A 16 -5.135 10.499 -5.947 1.00 0.00 C ATOM 271 CD1 LEU A 16 -3.723 10.569 -6.530 1.00 0.00 C ATOM 272 CD2 LEU A 16 -5.052 10.395 -4.423 1.00 0.00 C ATOM 0 H LEU A 16 -8.176 12.662 -7.594 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.401 11.812 -8.453 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.307 12.646 -6.126 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.813 11.844 -5.724 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.649 9.624 -6.345 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.171 9.669 -6.257 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.781 10.643 -7.616 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.209 11.444 -6.134 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.500 9.496 -4.149 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.539 11.271 -4.026 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.058 10.344 -4.006 1.00 0.00 H new HETATM 284 N ABA A 17 -6.607 9.826 -9.314 1.00 0.00 N HETATM 285 CA ABA A 17 -7.195 8.514 -9.712 1.00 0.00 C HETATM 286 C ABA A 17 -6.435 7.370 -9.035 1.00 0.00 C HETATM 287 O ABA A 17 -5.665 6.668 -9.661 1.00 0.00 O HETATM 288 CB ABA A 17 -7.027 8.444 -11.230 1.00 0.00 C HETATM 289 CG ABA A 17 -7.915 7.331 -11.791 1.00 0.00 C HETATM 0 HG3 ABA A 17 -8.957 7.541 -11.550 1.00 0.00 H new HETATM 0 HG2 ABA A 17 -7.626 6.377 -11.349 1.00 0.00 H new HETATM 0 HG1 ABA A 17 -7.795 7.281 -12.873 1.00 0.00 H new HETATM 0 HB3 ABA A 17 -5.984 8.254 -11.483 1.00 0.00 H new HETATM 0 HB2 ABA A 17 -7.295 9.400 -11.681 1.00 0.00 H new HETATM 0 HA ABA A 17 -8.240 8.424 -9.415 1.00 0.00 H new ATOM 297 N GLN A 18 -6.643 7.179 -7.762 1.00 0.00 N ATOM 298 CA GLN A 18 -5.930 6.082 -7.047 1.00 0.00 C ATOM 299 C GLN A 18 -6.457 4.720 -7.504 1.00 0.00 C ATOM 300 O GLN A 18 -7.521 4.288 -7.107 1.00 0.00 O ATOM 301 CB GLN A 18 -6.230 6.311 -5.565 1.00 0.00 C ATOM 302 CG GLN A 18 -5.312 5.431 -4.716 1.00 0.00 C ATOM 303 CD GLN A 18 -5.340 5.915 -3.265 1.00 0.00 C ATOM 304 OE1 GLN A 18 -4.383 6.491 -2.787 1.00 0.00 O ATOM 305 NE2 GLN A 18 -6.404 5.705 -2.540 1.00 0.00 N ATOM 0 H GLN A 18 -7.275 7.734 -7.186 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.859 6.087 -7.248 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -6.082 7.361 -5.311 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -7.273 6.076 -5.354 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.635 4.391 -4.770 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.294 5.469 -5.104 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -7.207 5.221 -2.941 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -6.433 6.024 -1.572 1.00 0.00 H new ATOM 314 N THR A 19 -5.717 4.044 -8.337 1.00 0.00 N ATOM 315 CA THR A 19 -6.164 2.709 -8.827 1.00 0.00 C ATOM 316 C THR A 19 -5.194 1.626 -8.343 1.00 0.00 C ATOM 317 O THR A 19 -4.131 1.445 -8.898 1.00 0.00 O ATOM 318 CB THR A 19 -6.144 2.832 -10.359 1.00 0.00 C ATOM 319 OG1 THR A 19 -7.380 3.375 -10.800 1.00 0.00 O ATOM 320 CG2 THR A 19 -5.936 1.456 -11.005 1.00 0.00 C ATOM 0 H THR A 19 -4.818 4.359 -8.702 1.00 0.00 H new ATOM 0 HA THR A 19 -7.151 2.428 -8.460 1.00 0.00 H new ATOM 0 HB THR A 19 -5.322 3.486 -10.651 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.001 2.647 -11.009 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.924 1.561 -12.090 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.987 1.037 -10.671 1.00 0.00 H new ATOM 0 HG23 THR A 19 -6.749 0.791 -10.714 1.00 0.00 H new ATOM 328 N PHE A 20 -5.548 0.901 -7.321 1.00 0.00 N ATOM 329 CA PHE A 20 -4.634 -0.169 -6.826 1.00 0.00 C ATOM 330 C PHE A 20 -5.301 -1.534 -6.989 1.00 0.00 C ATOM 331 O PHE A 20 -6.341 -1.800 -6.418 1.00 0.00 O ATOM 332 CB PHE A 20 -4.371 0.142 -5.347 1.00 0.00 C ATOM 333 CG PHE A 20 -5.623 0.668 -4.685 1.00 0.00 C ATOM 334 CD1 PHE A 20 -5.972 2.017 -4.819 1.00 0.00 C ATOM 335 CD2 PHE A 20 -6.429 -0.191 -3.929 1.00 0.00 C ATOM 336 CE1 PHE A 20 -7.127 2.507 -4.199 1.00 0.00 C ATOM 337 CE2 PHE A 20 -7.584 0.299 -3.307 1.00 0.00 C ATOM 338 CZ PHE A 20 -7.933 1.647 -3.442 1.00 0.00 C ATOM 0 H PHE A 20 -6.424 1.000 -6.808 1.00 0.00 H new ATOM 0 HA PHE A 20 -3.699 -0.197 -7.386 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.033 -0.759 -4.835 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -3.571 0.877 -5.261 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.349 2.680 -5.401 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -6.160 -1.232 -3.825 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -7.397 3.547 -4.304 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -8.205 -0.364 -2.723 1.00 0.00 H new ATOM 0 HZ PHE A 20 -8.824 2.025 -2.963 1.00 0.00 H new ATOM 348 N VAL A 21 -4.721 -2.397 -7.778 1.00 0.00 N ATOM 349 CA VAL A 21 -5.342 -3.739 -7.988 1.00 0.00 C ATOM 350 C VAL A 21 -4.458 -4.837 -7.397 1.00 0.00 C ATOM 351 O VAL A 21 -3.582 -5.363 -8.053 1.00 0.00 O ATOM 352 CB VAL A 21 -5.465 -3.895 -9.506 1.00 0.00 C ATOM 353 CG1 VAL A 21 -6.226 -2.699 -10.080 1.00 0.00 C ATOM 354 CG2 VAL A 21 -4.072 -3.959 -10.137 1.00 0.00 C ATOM 0 H VAL A 21 -3.850 -2.234 -8.284 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.311 -3.822 -7.496 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.004 -4.816 -9.729 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.314 -2.809 -11.161 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -7.221 -2.654 -9.637 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.686 -1.780 -9.852 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.167 -4.070 -11.217 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.528 -3.041 -9.913 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.527 -4.811 -9.731 1.00 0.00 H new ATOM 364 N TYR A 22 -4.693 -5.180 -6.157 1.00 0.00 N ATOM 365 CA TYR A 22 -3.888 -6.241 -5.474 1.00 0.00 C ATOM 366 C TYR A 22 -4.031 -6.072 -3.959 1.00 0.00 C ATOM 367 O TYR A 22 -3.303 -5.326 -3.340 1.00 0.00 O ATOM 368 CB TYR A 22 -2.435 -5.994 -5.890 1.00 0.00 C ATOM 369 CG TYR A 22 -1.973 -7.027 -6.897 1.00 0.00 C ATOM 370 CD1 TYR A 22 -2.900 -7.782 -7.632 1.00 0.00 C ATOM 371 CD2 TYR A 22 -0.600 -7.228 -7.092 1.00 0.00 C ATOM 372 CE1 TYR A 22 -2.452 -8.733 -8.555 1.00 0.00 C ATOM 373 CE2 TYR A 22 -0.154 -8.179 -8.016 1.00 0.00 C ATOM 374 CZ TYR A 22 -1.079 -8.932 -8.748 1.00 0.00 C ATOM 375 OH TYR A 22 -0.639 -9.870 -9.659 1.00 0.00 O ATOM 0 H TYR A 22 -5.421 -4.763 -5.577 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.214 -7.246 -5.742 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.341 -4.996 -6.319 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.791 -6.025 -5.011 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.959 -7.629 -7.485 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.115 -6.648 -6.528 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -3.166 -9.315 -9.120 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.905 -8.332 -8.164 1.00 0.00 H new ATOM 0 HH TYR A 22 0.341 -9.880 -9.670 1.00 0.00 H new ATOM 385 N GLY A 23 -4.974 -6.739 -3.358 1.00 0.00 N ATOM 386 CA GLY A 23 -5.159 -6.589 -1.887 1.00 0.00 C ATOM 387 C GLY A 23 -3.984 -7.241 -1.154 1.00 0.00 C ATOM 388 O GLY A 23 -3.155 -6.570 -0.572 1.00 0.00 O ATOM 0 H GLY A 23 -5.622 -7.379 -3.817 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.224 -5.533 -1.624 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.096 -7.053 -1.579 1.00 0.00 H new ATOM 392 N GLY A 24 -3.902 -8.542 -1.181 1.00 0.00 N ATOM 393 CA GLY A 24 -2.776 -9.234 -0.493 1.00 0.00 C ATOM 394 C GLY A 24 -2.674 -8.748 0.955 1.00 0.00 C ATOM 395 O GLY A 24 -3.444 -9.143 1.809 1.00 0.00 O ATOM 0 H GLY A 24 -4.567 -9.157 -1.650 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.933 -10.312 -0.514 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.841 -9.038 -1.019 1.00 0.00 H new ATOM 399 N CYS A 25 -1.727 -7.896 1.240 1.00 0.00 N ATOM 400 CA CYS A 25 -1.576 -7.387 2.635 1.00 0.00 C ATOM 401 C CYS A 25 -0.509 -6.289 2.683 1.00 0.00 C ATOM 402 O CYS A 25 -0.821 -5.116 2.634 1.00 0.00 O ATOM 403 CB CYS A 25 -1.132 -8.600 3.454 1.00 0.00 C ATOM 404 SG CYS A 25 -2.434 -9.044 4.631 1.00 0.00 S ATOM 0 H CYS A 25 -1.052 -7.530 0.569 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.499 -6.952 3.018 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.922 -9.441 2.793 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.208 -8.374 3.986 1.00 0.00 H new HETATM 409 N NH2 A 26 0.748 -6.624 2.780 1.00 0.00 N TER 412 NH2 A 26 HETATM 413 CA MPT B 1 1.490 -16.672 0.825 1.00 0.00 C HETATM 414 C MPT B 1 1.054 -16.069 -0.516 1.00 0.00 C HETATM 415 O MPT B 1 1.867 -15.613 -1.296 1.00 0.00 O HETATM 416 CB MPT B 1 2.230 -15.628 1.659 1.00 0.00 C HETATM 417 SG MPT B 1 1.076 -14.330 2.174 1.00 0.00 S HETATM 0 HB2 MPT B 1 2.678 -16.098 2.534 1.00 0.00 H new HETATM 0 HB1 MPT B 1 3.044 -15.195 1.078 1.00 0.00 H new HETATM 0 HA2 MPT B 1 0.618 -17.032 1.371 1.00 0.00 H new HETATM 0 HA1 MPT B 1 2.135 -17.533 0.652 1.00 0.00 H new ATOM 422 N LYS B 2 -0.224 -16.067 -0.789 1.00 0.00 N ATOM 423 CA LYS B 2 -0.715 -15.499 -2.078 1.00 0.00 C ATOM 424 C LYS B 2 -1.192 -14.057 -1.878 1.00 0.00 C ATOM 425 O LYS B 2 -2.282 -13.693 -2.273 1.00 0.00 O ATOM 426 CB LYS B 2 -1.882 -16.399 -2.482 1.00 0.00 C ATOM 427 CG LYS B 2 -2.336 -16.051 -3.901 1.00 0.00 C ATOM 428 CD LYS B 2 -1.159 -16.207 -4.867 1.00 0.00 C ATOM 429 CE LYS B 2 -1.655 -16.054 -6.308 1.00 0.00 C ATOM 430 NZ LYS B 2 -0.706 -15.094 -6.937 1.00 0.00 N ATOM 0 H LYS B 2 -0.950 -16.435 -0.174 1.00 0.00 H new ATOM 0 HA LYS B 2 0.064 -15.469 -2.840 1.00 0.00 H new ATOM 0 HB2 LYS B 2 -1.581 -17.445 -2.433 1.00 0.00 H new ATOM 0 HB3 LYS B 2 -2.710 -16.273 -1.784 1.00 0.00 H new ATOM 0 HG2 LYS B 2 -3.156 -16.703 -4.202 1.00 0.00 H new ATOM 0 HG3 LYS B 2 -2.713 -15.029 -3.933 1.00 0.00 H new ATOM 0 HD2 LYS B 2 -0.397 -15.458 -4.652 1.00 0.00 H new ATOM 0 HD3 LYS B 2 -0.693 -17.183 -4.734 1.00 0.00 H new ATOM 0 HE2 LYS B 2 -1.654 -17.011 -6.830 1.00 0.00 H new ATOM 0 HE3 LYS B 2 -2.677 -15.676 -6.337 1.00 0.00 H new ATOM 0 HZ1 LYS B 2 -0.978 -14.936 -7.928 1.00 0.00 H new ATOM 0 HZ2 LYS B 2 -0.734 -14.191 -6.422 1.00 0.00 H new ATOM 0 HZ3 LYS B 2 0.257 -15.484 -6.901 1.00 0.00 H new ATOM 444 N ALA B 3 -0.385 -13.234 -1.267 1.00 0.00 N ATOM 445 CA ALA B 3 -0.793 -11.818 -1.042 1.00 0.00 C ATOM 446 C ALA B 3 -0.278 -10.930 -2.179 1.00 0.00 C ATOM 447 O ALA B 3 0.891 -10.941 -2.507 1.00 0.00 O ATOM 448 CB ALA B 3 -0.142 -11.425 0.284 1.00 0.00 C ATOM 0 H ALA B 3 0.540 -13.481 -0.914 1.00 0.00 H new ATOM 0 HA ALA B 3 -1.876 -11.700 -1.015 1.00 0.00 H new ATOM 0 HB1 ALA B 3 -0.395 -10.392 0.522 1.00 0.00 H new ATOM 0 HB2 ALA B 3 -0.506 -12.079 1.076 1.00 0.00 H new ATOM 0 HB3 ALA B 3 0.940 -11.523 0.201 1.00 0.00 H new ATOM 454 N ARG B 4 -1.144 -10.165 -2.785 1.00 0.00 N ATOM 455 CA ARG B 4 -0.707 -9.281 -3.903 1.00 0.00 C ATOM 456 C ARG B 4 -0.950 -7.808 -3.544 1.00 0.00 C ATOM 457 O ARG B 4 -1.969 -7.456 -2.976 1.00 0.00 O ATOM 458 CB ARG B 4 -1.573 -9.708 -5.088 1.00 0.00 C ATOM 459 CG ARG B 4 -3.051 -9.621 -4.701 1.00 0.00 C ATOM 460 CD ARG B 4 -3.637 -11.031 -4.612 1.00 0.00 C ATOM 461 NE ARG B 4 -5.011 -10.915 -5.174 1.00 0.00 N ATOM 462 CZ ARG B 4 -5.181 -10.537 -6.411 1.00 0.00 C ATOM 463 NH1 ARG B 4 -4.880 -11.348 -7.389 1.00 0.00 N ATOM 464 NH2 ARG B 4 -5.650 -9.348 -6.672 1.00 0.00 N ATOM 0 H ARG B 4 -2.136 -10.114 -2.554 1.00 0.00 H new ATOM 0 HA ARG B 4 0.357 -9.372 -4.121 1.00 0.00 H new ATOM 0 HB2 ARG B 4 -1.373 -9.067 -5.947 1.00 0.00 H new ATOM 0 HB3 ARG B 4 -1.324 -10.727 -5.385 1.00 0.00 H new ATOM 0 HG2 ARG B 4 -3.158 -9.110 -3.744 1.00 0.00 H new ATOM 0 HG3 ARG B 4 -3.598 -9.034 -5.439 1.00 0.00 H new ATOM 0 HD2 ARG B 4 -3.038 -11.744 -5.179 1.00 0.00 H new ATOM 0 HD3 ARG B 4 -3.661 -11.384 -3.581 1.00 0.00 H new ATOM 0 HE ARG B 4 -5.820 -11.131 -4.591 1.00 0.00 H new ATOM 0 HH11 ARG B 4 -4.512 -12.277 -7.186 1.00 0.00 H new ATOM 0 HH12 ARG B 4 -5.013 -11.052 -8.356 1.00 0.00 H new ATOM 0 HH21 ARG B 4 -5.884 -8.713 -5.909 1.00 0.00 H new ATOM 0 HH22 ARG B 4 -5.783 -9.053 -7.639 1.00 0.00 H new ATOM 478 N ILE B 5 -0.022 -6.944 -3.873 1.00 0.00 N ATOM 479 CA ILE B 5 -0.198 -5.494 -3.550 1.00 0.00 C ATOM 480 C ILE B 5 0.375 -4.618 -4.672 1.00 0.00 C ATOM 481 O ILE B 5 1.527 -4.731 -5.040 1.00 0.00 O ATOM 482 CB ILE B 5 0.553 -5.267 -2.230 1.00 0.00 C ATOM 483 CG1 ILE B 5 2.059 -5.153 -2.487 1.00 0.00 C ATOM 484 CG2 ILE B 5 0.293 -6.439 -1.282 1.00 0.00 C ATOM 485 CD1 ILE B 5 2.572 -6.447 -3.117 1.00 0.00 C ATOM 0 H ILE B 5 0.848 -7.179 -4.350 1.00 0.00 H new ATOM 0 HA ILE B 5 -1.250 -5.225 -3.456 1.00 0.00 H new ATOM 0 HB ILE B 5 0.196 -4.341 -1.780 1.00 0.00 H new ATOM 0 HG12 ILE B 5 2.262 -4.310 -3.147 1.00 0.00 H new ATOM 0 HG13 ILE B 5 2.584 -4.959 -1.552 1.00 0.00 H new ATOM 0 HG21 ILE B 5 0.827 -6.275 -0.346 1.00 0.00 H new ATOM 0 HG22 ILE B 5 -0.776 -6.515 -1.081 1.00 0.00 H new ATOM 0 HG23 ILE B 5 0.642 -7.363 -1.742 1.00 0.00 H new ATOM 0 HD11 ILE B 5 3.643 -6.363 -3.299 1.00 0.00 H new ATOM 0 HD12 ILE B 5 2.383 -7.281 -2.441 1.00 0.00 H new ATOM 0 HD13 ILE B 5 2.056 -6.621 -4.061 1.00 0.00 H new ATOM 497 N ILE B 6 -0.427 -3.736 -5.215 1.00 0.00 N ATOM 498 CA ILE B 6 0.065 -2.842 -6.305 1.00 0.00 C ATOM 499 C ILE B 6 -0.735 -1.532 -6.313 1.00 0.00 C ATOM 500 O ILE B 6 -1.943 -1.524 -6.489 1.00 0.00 O ATOM 501 CB ILE B 6 -0.136 -3.625 -7.610 1.00 0.00 C ATOM 502 CG1 ILE B 6 0.807 -3.063 -8.681 1.00 0.00 C ATOM 503 CG2 ILE B 6 -1.585 -3.495 -8.089 1.00 0.00 C ATOM 504 CD1 ILE B 6 0.389 -3.573 -10.064 1.00 0.00 C ATOM 0 H ILE B 6 -1.402 -3.597 -4.949 1.00 0.00 H new ATOM 0 HA ILE B 6 1.112 -2.570 -6.171 1.00 0.00 H new ATOM 0 HB ILE B 6 0.083 -4.678 -7.434 1.00 0.00 H new ATOM 0 HG12 ILE B 6 0.783 -1.973 -8.663 1.00 0.00 H new ATOM 0 HG13 ILE B 6 1.833 -3.363 -8.468 1.00 0.00 H new ATOM 0 HG21 ILE B 6 -1.714 -4.055 -9.015 1.00 0.00 H new ATOM 0 HG22 ILE B 6 -2.257 -3.893 -7.328 1.00 0.00 H new ATOM 0 HG23 ILE B 6 -1.817 -2.445 -8.265 1.00 0.00 H new ATOM 0 HD11 ILE B 6 1.063 -3.170 -10.820 1.00 0.00 H new ATOM 0 HD12 ILE B 6 0.436 -4.662 -10.080 1.00 0.00 H new ATOM 0 HD13 ILE B 6 -0.630 -3.251 -10.278 1.00 0.00 H new ATOM 516 N ARG B 7 -0.068 -0.425 -6.112 1.00 0.00 N ATOM 517 CA ARG B 7 -0.781 0.884 -6.093 1.00 0.00 C ATOM 518 C ARG B 7 -0.610 1.618 -7.427 1.00 0.00 C ATOM 519 O ARG B 7 0.415 2.211 -7.696 1.00 0.00 O ATOM 520 CB ARG B 7 -0.120 1.675 -4.963 1.00 0.00 C ATOM 521 CG ARG B 7 -0.532 1.079 -3.615 1.00 0.00 C ATOM 522 CD ARG B 7 -1.835 1.729 -3.147 1.00 0.00 C ATOM 523 NE ARG B 7 -1.417 2.995 -2.483 1.00 0.00 N ATOM 524 CZ ARG B 7 -1.229 4.073 -3.195 1.00 0.00 C ATOM 525 NH1 ARG B 7 -2.114 4.429 -4.084 1.00 0.00 N ATOM 526 NH2 ARG B 7 -0.156 4.794 -3.015 1.00 0.00 N ATOM 0 H ARG B 7 0.939 -0.372 -5.960 1.00 0.00 H new ATOM 0 HA ARG B 7 -1.853 0.760 -5.941 1.00 0.00 H new ATOM 0 HB2 ARG B 7 0.964 1.645 -5.070 1.00 0.00 H new ATOM 0 HB3 ARG B 7 -0.417 2.722 -5.016 1.00 0.00 H new ATOM 0 HG2 ARG B 7 -0.663 0.001 -3.707 1.00 0.00 H new ATOM 0 HG3 ARG B 7 0.254 1.243 -2.878 1.00 0.00 H new ATOM 0 HD2 ARG B 7 -2.502 1.925 -3.986 1.00 0.00 H new ATOM 0 HD3 ARG B 7 -2.374 1.080 -2.456 1.00 0.00 H new ATOM 0 HE ARG B 7 -1.278 3.020 -1.473 1.00 0.00 H new ATOM 0 HH11 ARG B 7 -2.953 3.865 -4.223 1.00 0.00 H new ATOM 0 HH12 ARG B 7 -1.968 5.271 -4.641 1.00 0.00 H new ATOM 0 HH21 ARG B 7 0.535 4.515 -2.318 1.00 0.00 H new ATOM 0 HH22 ARG B 7 -0.008 5.636 -3.571 1.00 0.00 H new ATOM 540 N TYR B 8 -1.616 1.590 -8.254 1.00 0.00 N ATOM 541 CA TYR B 8 -1.539 2.293 -9.567 1.00 0.00 C ATOM 542 C TYR B 8 -2.335 3.599 -9.486 1.00 0.00 C ATOM 543 O TYR B 8 -3.547 3.593 -9.569 1.00 0.00 O ATOM 544 CB TYR B 8 -2.198 1.330 -10.555 1.00 0.00 C ATOM 545 CG TYR B 8 -1.370 1.220 -11.809 1.00 0.00 C ATOM 546 CD1 TYR B 8 -1.144 2.352 -12.600 1.00 0.00 C ATOM 547 CD2 TYR B 8 -0.841 -0.017 -12.187 1.00 0.00 C ATOM 548 CE1 TYR B 8 -0.386 2.244 -13.772 1.00 0.00 C ATOM 549 CE2 TYR B 8 -0.081 -0.126 -13.356 1.00 0.00 C ATOM 550 CZ TYR B 8 0.147 1.005 -14.150 1.00 0.00 C ATOM 551 OH TYR B 8 0.895 0.899 -15.305 1.00 0.00 O ATOM 0 H TYR B 8 -2.496 1.107 -8.076 1.00 0.00 H new ATOM 0 HA TYR B 8 -0.520 2.546 -9.859 1.00 0.00 H new ATOM 0 HB2 TYR B 8 -2.309 0.347 -10.097 1.00 0.00 H new ATOM 0 HB3 TYR B 8 -3.200 1.681 -10.802 1.00 0.00 H new ATOM 0 HD1 TYR B 8 -1.554 3.307 -12.307 1.00 0.00 H new ATOM 0 HD2 TYR B 8 -1.019 -0.890 -11.576 1.00 0.00 H new ATOM 0 HE1 TYR B 8 -0.212 3.116 -14.385 1.00 0.00 H new ATOM 0 HE2 TYR B 8 0.330 -1.082 -13.646 1.00 0.00 H new ATOM 0 HH TYR B 8 1.190 -0.028 -15.420 1.00 0.00 H new ATOM 561 N PHE B 9 -1.685 4.717 -9.306 1.00 0.00 N ATOM 562 CA PHE B 9 -2.456 5.990 -9.203 1.00 0.00 C ATOM 563 C PHE B 9 -1.735 7.150 -9.890 1.00 0.00 C ATOM 564 O PHE B 9 -0.536 7.127 -10.091 1.00 0.00 O ATOM 565 CB PHE B 9 -2.570 6.259 -7.702 1.00 0.00 C ATOM 566 CG PHE B 9 -1.230 6.695 -7.164 1.00 0.00 C ATOM 567 CD1 PHE B 9 -0.181 5.775 -7.076 1.00 0.00 C ATOM 568 CD2 PHE B 9 -1.038 8.020 -6.754 1.00 0.00 C ATOM 569 CE1 PHE B 9 1.063 6.178 -6.577 1.00 0.00 C ATOM 570 CE2 PHE B 9 0.206 8.424 -6.256 1.00 0.00 C ATOM 571 CZ PHE B 9 1.257 7.503 -6.167 1.00 0.00 C ATOM 0 H PHE B 9 -0.672 4.805 -9.227 1.00 0.00 H new ATOM 0 HA PHE B 9 -3.425 5.904 -9.694 1.00 0.00 H new ATOM 0 HB2 PHE B 9 -3.317 7.031 -7.516 1.00 0.00 H new ATOM 0 HB3 PHE B 9 -2.906 5.360 -7.185 1.00 0.00 H new ATOM 0 HD1 PHE B 9 -0.331 4.753 -7.393 1.00 0.00 H new ATOM 0 HD2 PHE B 9 -1.849 8.730 -6.822 1.00 0.00 H new ATOM 0 HE1 PHE B 9 1.873 5.467 -6.508 1.00 0.00 H new ATOM 0 HE2 PHE B 9 0.355 9.446 -5.940 1.00 0.00 H new ATOM 0 HZ PHE B 9 2.217 7.814 -5.782 1.00 0.00 H new ATOM 581 N TYR B 10 -2.469 8.175 -10.227 1.00 0.00 N ATOM 582 CA TYR B 10 -1.858 9.366 -10.880 1.00 0.00 C ATOM 583 C TYR B 10 -2.191 10.611 -10.054 1.00 0.00 C ATOM 584 O TYR B 10 -2.793 10.517 -9.005 1.00 0.00 O ATOM 585 CB TYR B 10 -2.506 9.443 -12.264 1.00 0.00 C ATOM 586 CG TYR B 10 -1.591 10.186 -13.207 1.00 0.00 C ATOM 587 CD1 TYR B 10 -0.346 9.643 -13.548 1.00 0.00 C ATOM 588 CD2 TYR B 10 -1.987 11.419 -13.741 1.00 0.00 C ATOM 589 CE1 TYR B 10 0.502 10.332 -14.422 1.00 0.00 C ATOM 590 CE2 TYR B 10 -1.138 12.108 -14.616 1.00 0.00 C ATOM 591 CZ TYR B 10 0.107 11.564 -14.956 1.00 0.00 C ATOM 592 OH TYR B 10 0.943 12.243 -15.819 1.00 0.00 O ATOM 0 H TYR B 10 -3.476 8.238 -10.076 1.00 0.00 H new ATOM 0 HA TYR B 10 -0.773 9.300 -10.956 1.00 0.00 H new ATOM 0 HB2 TYR B 10 -2.699 8.440 -12.643 1.00 0.00 H new ATOM 0 HB3 TYR B 10 -3.469 9.950 -12.199 1.00 0.00 H new ATOM 0 HD1 TYR B 10 -0.040 8.692 -13.136 1.00 0.00 H new ATOM 0 HD2 TYR B 10 -2.947 11.838 -13.478 1.00 0.00 H new ATOM 0 HE1 TYR B 10 1.462 9.913 -14.685 1.00 0.00 H new ATOM 0 HE2 TYR B 10 -1.443 13.058 -15.028 1.00 0.00 H new ATOM 0 HH TYR B 10 0.516 13.080 -16.098 1.00 0.00 H new ATOM 602 N ASN B 11 -1.809 11.774 -10.508 1.00 0.00 N ATOM 603 CA ASN B 11 -2.117 13.004 -9.720 1.00 0.00 C ATOM 604 C ASN B 11 -1.522 14.242 -10.394 1.00 0.00 C ATOM 605 O ASN B 11 -0.922 14.163 -11.448 1.00 0.00 O ATOM 606 CB ASN B 11 -1.447 12.777 -8.369 1.00 0.00 C ATOM 607 CG ASN B 11 -0.015 12.301 -8.601 1.00 0.00 C ATOM 608 OD1 ASN B 11 0.283 11.133 -8.443 1.00 0.00 O ATOM 609 ND2 ASN B 11 0.890 13.161 -8.982 1.00 0.00 N ATOM 0 H ASN B 11 -1.303 11.926 -11.380 1.00 0.00 H new ATOM 0 HA ASN B 11 -3.190 13.174 -9.634 1.00 0.00 H new ATOM 0 HB2 ASN B 11 -1.448 13.699 -7.788 1.00 0.00 H new ATOM 0 HB3 ASN B 11 -2.002 12.036 -7.793 1.00 0.00 H new ATOM 0 HD21 ASN B 11 1.848 12.853 -9.147 1.00 0.00 H new ATOM 0 HD22 ASN B 11 0.639 14.141 -9.114 1.00 0.00 H new ATOM 616 N ALA B 12 -1.679 15.386 -9.784 1.00 0.00 N ATOM 617 CA ALA B 12 -1.118 16.633 -10.376 1.00 0.00 C ATOM 618 C ALA B 12 0.302 16.877 -9.858 1.00 0.00 C ATOM 619 O ALA B 12 1.010 15.957 -9.499 1.00 0.00 O ATOM 620 CB ALA B 12 -2.058 17.748 -9.916 1.00 0.00 C ATOM 0 H ALA B 12 -2.172 15.510 -8.900 1.00 0.00 H new ATOM 0 HA ALA B 12 -1.051 16.579 -11.463 1.00 0.00 H new ATOM 0 HB1 ALA B 12 -1.712 18.703 -10.312 1.00 0.00 H new ATOM 0 HB2 ALA B 12 -3.066 17.548 -10.281 1.00 0.00 H new ATOM 0 HB3 ALA B 12 -2.068 17.789 -8.827 1.00 0.00 H new ATOM 626 N LYS B 13 0.721 18.111 -9.819 1.00 0.00 N ATOM 627 CA LYS B 13 2.096 18.419 -9.327 1.00 0.00 C ATOM 628 C LYS B 13 2.240 18.019 -7.856 1.00 0.00 C ATOM 629 O LYS B 13 1.342 18.208 -7.059 1.00 0.00 O ATOM 630 CB LYS B 13 2.241 19.933 -9.486 1.00 0.00 C ATOM 631 CG LYS B 13 2.210 20.298 -10.971 1.00 0.00 C ATOM 632 CD LYS B 13 3.186 21.445 -11.236 1.00 0.00 C ATOM 633 CE LYS B 13 4.526 20.877 -11.711 1.00 0.00 C ATOM 634 NZ LYS B 13 5.554 21.598 -10.912 1.00 0.00 N ATOM 0 H LYS B 13 0.172 18.921 -10.106 1.00 0.00 H new ATOM 0 HA LYS B 13 2.862 17.873 -9.878 1.00 0.00 H new ATOM 0 HB2 LYS B 13 1.435 20.443 -8.959 1.00 0.00 H new ATOM 0 HB3 LYS B 13 3.177 20.268 -9.038 1.00 0.00 H new ATOM 0 HG2 LYS B 13 2.479 19.431 -11.575 1.00 0.00 H new ATOM 0 HG3 LYS B 13 1.201 20.590 -11.263 1.00 0.00 H new ATOM 0 HD2 LYS B 13 2.777 22.118 -11.990 1.00 0.00 H new ATOM 0 HD3 LYS B 13 3.329 22.032 -10.329 1.00 0.00 H new ATOM 0 HE2 LYS B 13 4.580 19.801 -11.545 1.00 0.00 H new ATOM 0 HE3 LYS B 13 4.669 21.042 -12.779 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 6.501 21.263 -11.181 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 5.483 22.619 -11.096 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 5.397 21.417 -9.900 1.00 0.00 H new ATOM 648 N ASP B 14 3.369 17.474 -7.491 1.00 0.00 N ATOM 649 CA ASP B 14 3.584 17.065 -6.071 1.00 0.00 C ATOM 650 C ASP B 14 2.703 15.864 -5.714 1.00 0.00 C ATOM 651 O ASP B 14 2.686 15.413 -4.585 1.00 0.00 O ATOM 652 CB ASP B 14 3.186 18.286 -5.238 1.00 0.00 C ATOM 653 CG ASP B 14 3.935 18.260 -3.904 1.00 0.00 C ATOM 654 OD1 ASP B 14 5.150 18.147 -3.931 1.00 0.00 O ATOM 655 OD2 ASP B 14 3.281 18.355 -2.878 1.00 0.00 O ATOM 0 H ASP B 14 4.155 17.293 -8.116 1.00 0.00 H new ATOM 0 HA ASP B 14 4.615 16.762 -5.888 1.00 0.00 H new ATOM 0 HB2 ASP B 14 3.420 19.202 -5.781 1.00 0.00 H new ATOM 0 HB3 ASP B 14 2.110 18.285 -5.063 1.00 0.00 H new ATOM 660 N GLY B 15 1.970 15.340 -6.658 1.00 0.00 N ATOM 661 CA GLY B 15 1.097 14.171 -6.351 1.00 0.00 C ATOM 662 C GLY B 15 1.886 12.871 -6.531 1.00 0.00 C ATOM 663 O GLY B 15 1.326 11.796 -6.480 1.00 0.00 O ATOM 0 H GLY B 15 1.937 15.668 -7.623 1.00 0.00 H new ATOM 0 HA2 GLY B 15 0.725 14.242 -5.329 1.00 0.00 H new ATOM 0 HA3 GLY B 15 0.227 14.173 -7.008 1.00 0.00 H new HETATM 667 N CLH B 16 3.177 12.972 -6.746 1.00 0.00 N HETATM 668 CA CLH B 16 4.034 11.754 -6.943 1.00 0.00 C HETATM 669 CB CLH B 16 4.541 11.375 -5.540 1.00 0.00 C HETATM 670 CG CLH B 16 3.461 10.637 -4.744 1.00 0.00 C HETATM 671 CD CLH B 16 3.342 11.253 -3.348 1.00 0.00 C HETATM 672 CE CLH B 16 4.651 11.047 -2.583 1.00 0.00 C HETATM 673 NZ CLH B 16 4.873 9.574 -2.587 1.00 0.00 N HETATM 674 CH CLH B 16 5.980 9.080 -2.103 1.00 0.00 C HETATM 675 OI CLH B 16 6.844 9.802 -1.642 1.00 0.00 O HETATM 676 CI CLH B 16 6.152 7.560 -2.134 1.00 0.00 C HETATM 677 NJ CLH B 16 4.850 6.901 -1.832 1.00 0.00 N HETATM 678 CK CLH B 16 4.830 5.699 -1.323 1.00 0.00 C HETATM 679 OL CLH B 16 5.819 5.042 -1.064 1.00 0.00 O HETATM 680 C CLH B 16 3.235 10.615 -7.598 1.00 0.00 C HETATM 681 O CLH B 16 2.934 9.609 -6.987 1.00 0.00 O HETATM 682 CL CLH B 16 3.542 5.249 -1.111 1.00 0.00 C HETATM 0 HZ CLH B 16 4.160 8.952 -2.968 1.00 0.00 H new HETATM 0 HNJ CLH B 16 3.975 7.389 -2.023 1.00 0.00 H new HETATM 0 HI2 CLH B 16 6.511 7.245 -3.114 1.00 0.00 H new HETATM 0 HI1 CLH B 16 6.903 7.254 -1.405 1.00 0.00 H new HETATM 0 HG3 CLH B 16 2.505 10.701 -5.263 1.00 0.00 H new HETATM 0 HG2 CLH B 16 3.712 9.579 -4.666 1.00 0.00 H new HETATM 0 HE3 CLH B 16 5.476 11.572 -3.065 1.00 0.00 H new HETATM 0 HE2 CLH B 16 4.578 11.432 -1.566 1.00 0.00 H new HETATM 0 HD3 CLH B 16 3.119 12.317 -3.427 1.00 0.00 H new HETATM 0 HD2 CLH B 16 2.516 10.793 -2.806 1.00 0.00 H new HETATM 0 HB3 CLH B 16 5.426 10.745 -5.628 1.00 0.00 H new HETATM 0 HB2 CLH B 16 4.842 12.275 -5.003 1.00 0.00 H new HETATM 0 HA CLH B 16 4.867 11.947 -7.619 1.00 0.00 H new HETATM 698 N ABA B 17 2.892 10.774 -8.848 1.00 0.00 N HETATM 699 CA ABA B 17 2.113 9.715 -9.555 1.00 0.00 C HETATM 700 C ABA B 17 3.023 8.551 -9.953 1.00 0.00 C HETATM 701 O ABA B 17 4.168 8.739 -10.311 1.00 0.00 O HETATM 702 CB ABA B 17 1.555 10.403 -10.801 1.00 0.00 C HETATM 703 CG ABA B 17 2.710 10.913 -11.665 1.00 0.00 C HETATM 0 HG3 ABA B 17 3.338 10.074 -11.965 1.00 0.00 H new HETATM 0 HG2 ABA B 17 3.305 11.625 -11.093 1.00 0.00 H new HETATM 0 HG1 ABA B 17 2.311 11.403 -12.553 1.00 0.00 H new HETATM 0 HB3 ABA B 17 0.909 11.232 -10.513 1.00 0.00 H new HETATM 0 HB2 ABA B 17 0.942 9.705 -11.371 1.00 0.00 H new HETATM 0 HA ABA B 17 1.327 9.298 -8.926 1.00 0.00 H new ATOM 711 N GLN B 18 2.518 7.347 -9.896 1.00 0.00 N ATOM 712 CA GLN B 18 3.350 6.170 -10.276 1.00 0.00 C ATOM 713 C GLN B 18 2.589 4.867 -10.006 1.00 0.00 C ATOM 714 O GLN B 18 1.405 4.869 -9.715 1.00 0.00 O ATOM 715 CB GLN B 18 4.595 6.256 -9.390 1.00 0.00 C ATOM 716 CG GLN B 18 5.846 6.047 -10.246 1.00 0.00 C ATOM 717 CD GLN B 18 5.863 7.065 -11.387 1.00 0.00 C ATOM 718 OE1 GLN B 18 5.308 6.824 -12.441 1.00 0.00 O ATOM 719 NE2 GLN B 18 6.482 8.203 -11.221 1.00 0.00 N ATOM 0 H GLN B 18 1.566 7.129 -9.603 1.00 0.00 H new ATOM 0 HA GLN B 18 3.603 6.174 -11.336 1.00 0.00 H new ATOM 0 HB2 GLN B 18 4.637 7.227 -8.897 1.00 0.00 H new ATOM 0 HB3 GLN B 18 4.548 5.501 -8.605 1.00 0.00 H new ATOM 0 HG2 GLN B 18 6.741 6.157 -9.633 1.00 0.00 H new ATOM 0 HG3 GLN B 18 5.858 5.034 -10.649 1.00 0.00 H new ATOM 0 HE21 GLN B 18 6.948 8.406 -10.337 1.00 0.00 H new ATOM 0 HE22 GLN B 18 6.499 8.889 -11.976 1.00 0.00 H new ATOM 728 N THR B 19 3.266 3.754 -10.098 1.00 0.00 N ATOM 729 CA THR B 19 2.601 2.444 -9.847 1.00 0.00 C ATOM 730 C THR B 19 3.527 1.541 -9.028 1.00 0.00 C ATOM 731 O THR B 19 4.583 1.147 -9.482 1.00 0.00 O ATOM 732 CB THR B 19 2.359 1.850 -11.235 1.00 0.00 C ATOM 733 OG1 THR B 19 1.318 2.569 -11.880 1.00 0.00 O ATOM 734 CG2 THR B 19 1.961 0.379 -11.103 1.00 0.00 C ATOM 0 H THR B 19 4.256 3.696 -10.337 1.00 0.00 H new ATOM 0 HA THR B 19 1.673 2.547 -9.285 1.00 0.00 H new ATOM 0 HB THR B 19 3.272 1.923 -11.825 1.00 0.00 H new ATOM 0 HG1 THR B 19 0.629 1.943 -12.186 1.00 0.00 H new ATOM 0 HG21 THR B 19 1.789 -0.042 -12.094 1.00 0.00 H new ATOM 0 HG22 THR B 19 2.761 -0.172 -10.609 1.00 0.00 H new ATOM 0 HG23 THR B 19 1.048 0.301 -10.512 1.00 0.00 H new ATOM 742 N PHE B 20 3.145 1.216 -7.824 1.00 0.00 N ATOM 743 CA PHE B 20 4.014 0.345 -6.980 1.00 0.00 C ATOM 744 C PHE B 20 3.672 -1.131 -7.203 1.00 0.00 C ATOM 745 O PHE B 20 2.520 -1.515 -7.225 1.00 0.00 O ATOM 746 CB PHE B 20 3.703 0.758 -5.541 1.00 0.00 C ATOM 747 CG PHE B 20 3.732 2.263 -5.434 1.00 0.00 C ATOM 748 CD1 PHE B 20 4.601 3.004 -6.245 1.00 0.00 C ATOM 749 CD2 PHE B 20 2.893 2.919 -4.526 1.00 0.00 C ATOM 750 CE1 PHE B 20 4.631 4.400 -6.146 1.00 0.00 C ATOM 751 CE2 PHE B 20 2.923 4.316 -4.427 1.00 0.00 C ATOM 752 CZ PHE B 20 3.792 5.056 -5.238 1.00 0.00 C ATOM 0 H PHE B 20 2.272 1.514 -7.388 1.00 0.00 H new ATOM 0 HA PHE B 20 5.071 0.460 -7.221 1.00 0.00 H new ATOM 0 HB2 PHE B 20 2.724 0.380 -5.246 1.00 0.00 H new ATOM 0 HB3 PHE B 20 4.432 0.320 -4.860 1.00 0.00 H new ATOM 0 HD1 PHE B 20 5.248 2.498 -6.947 1.00 0.00 H new ATOM 0 HD2 PHE B 20 2.222 2.348 -3.901 1.00 0.00 H new ATOM 0 HE1 PHE B 20 5.302 4.971 -6.771 1.00 0.00 H new ATOM 0 HE2 PHE B 20 2.276 4.822 -3.726 1.00 0.00 H new ATOM 0 HZ PHE B 20 3.815 6.133 -5.163 1.00 0.00 H new ATOM 762 N VAL B 21 4.666 -1.959 -7.370 1.00 0.00 N ATOM 763 CA VAL B 21 4.407 -3.411 -7.593 1.00 0.00 C ATOM 764 C VAL B 21 5.574 -4.243 -7.053 1.00 0.00 C ATOM 765 O VAL B 21 6.704 -4.081 -7.467 1.00 0.00 O ATOM 766 CB VAL B 21 4.307 -3.561 -9.110 1.00 0.00 C ATOM 767 CG1 VAL B 21 5.612 -3.084 -9.749 1.00 0.00 C ATOM 768 CG2 VAL B 21 4.075 -5.033 -9.464 1.00 0.00 C ATOM 0 H VAL B 21 5.650 -1.692 -7.362 1.00 0.00 H new ATOM 0 HA VAL B 21 3.506 -3.755 -7.085 1.00 0.00 H new ATOM 0 HB VAL B 21 3.475 -2.964 -9.483 1.00 0.00 H new ATOM 0 HG11 VAL B 21 5.546 -3.189 -10.832 1.00 0.00 H new ATOM 0 HG12 VAL B 21 5.780 -2.037 -9.495 1.00 0.00 H new ATOM 0 HG13 VAL B 21 6.441 -3.685 -9.376 1.00 0.00 H new ATOM 0 HG21 VAL B 21 4.004 -5.140 -10.546 1.00 0.00 H new ATOM 0 HG22 VAL B 21 4.907 -5.632 -9.094 1.00 0.00 H new ATOM 0 HG23 VAL B 21 3.149 -5.376 -9.004 1.00 0.00 H new ATOM 778 N TYR B 22 5.315 -5.133 -6.135 1.00 0.00 N ATOM 779 CA TYR B 22 6.417 -5.969 -5.581 1.00 0.00 C ATOM 780 C TYR B 22 5.856 -6.993 -4.590 1.00 0.00 C ATOM 781 O TYR B 22 5.519 -6.671 -3.470 1.00 0.00 O ATOM 782 CB TYR B 22 7.355 -4.985 -4.879 1.00 0.00 C ATOM 783 CG TYR B 22 6.671 -4.393 -3.670 1.00 0.00 C ATOM 784 CD1 TYR B 22 5.683 -3.413 -3.830 1.00 0.00 C ATOM 785 CD2 TYR B 22 7.029 -4.821 -2.386 1.00 0.00 C ATOM 786 CE1 TYR B 22 5.057 -2.861 -2.706 1.00 0.00 C ATOM 787 CE2 TYR B 22 6.402 -4.272 -1.263 1.00 0.00 C ATOM 788 CZ TYR B 22 5.415 -3.290 -1.422 1.00 0.00 C ATOM 789 OH TYR B 22 4.799 -2.745 -0.315 1.00 0.00 O ATOM 0 H TYR B 22 4.391 -5.317 -5.745 1.00 0.00 H new ATOM 0 HA TYR B 22 6.937 -6.534 -6.355 1.00 0.00 H new ATOM 0 HB2 TYR B 22 8.270 -5.495 -4.576 1.00 0.00 H new ATOM 0 HB3 TYR B 22 7.645 -4.192 -5.568 1.00 0.00 H new ATOM 0 HD1 TYR B 22 5.404 -3.083 -4.820 1.00 0.00 H new ATOM 0 HD2 TYR B 22 7.791 -5.577 -2.263 1.00 0.00 H new ATOM 0 HE1 TYR B 22 4.297 -2.103 -2.829 1.00 0.00 H new ATOM 0 HE2 TYR B 22 6.678 -4.605 -0.273 1.00 0.00 H new ATOM 0 HH TYR B 22 5.164 -3.155 0.497 1.00 0.00 H new ATOM 799 N GLY B 23 5.750 -8.225 -5.003 1.00 0.00 N ATOM 800 CA GLY B 23 5.204 -9.273 -4.094 1.00 0.00 C ATOM 801 C GLY B 23 6.235 -9.616 -3.018 1.00 0.00 C ATOM 802 O GLY B 23 7.411 -9.337 -3.157 1.00 0.00 O ATOM 0 H GLY B 23 6.018 -8.552 -5.931 1.00 0.00 H new ATOM 0 HA2 GLY B 23 4.284 -8.920 -3.629 1.00 0.00 H new ATOM 0 HA3 GLY B 23 4.950 -10.166 -4.665 1.00 0.00 H new ATOM 806 N GLY B 24 5.803 -10.220 -1.944 1.00 0.00 N ATOM 807 CA GLY B 24 6.752 -10.584 -0.855 1.00 0.00 C ATOM 808 C GLY B 24 6.000 -10.655 0.476 1.00 0.00 C ATOM 809 O GLY B 24 5.840 -9.667 1.163 1.00 0.00 O ATOM 0 H GLY B 24 4.831 -10.477 -1.774 1.00 0.00 H new ATOM 0 HA2 GLY B 24 7.220 -11.544 -1.072 1.00 0.00 H new ATOM 0 HA3 GLY B 24 7.552 -9.846 -0.794 1.00 0.00 H new ATOM 813 N CYS B 25 5.535 -11.818 0.842 1.00 0.00 N ATOM 814 CA CYS B 25 4.789 -11.958 2.125 1.00 0.00 C ATOM 815 C CYS B 25 5.753 -12.285 3.270 1.00 0.00 C ATOM 816 O CYS B 25 5.458 -12.037 4.421 1.00 0.00 O ATOM 817 CB CYS B 25 3.828 -13.122 1.889 1.00 0.00 C ATOM 818 SG CYS B 25 2.276 -12.820 2.770 1.00 0.00 S ATOM 0 H CYS B 25 5.640 -12.680 0.306 1.00 0.00 H new ATOM 0 HA CYS B 25 4.269 -11.042 2.403 1.00 0.00 H new ATOM 0 HB2 CYS B 25 3.635 -13.237 0.822 1.00 0.00 H new ATOM 0 HB3 CYS B 25 4.278 -14.053 2.234 1.00 0.00 H new HETATM 823 N NH2 B 26 6.903 -12.840 2.997 1.00 0.00 N TER 826 NH2 B 26