USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 344 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= -0.0517 USER MOD Single : A 9 ASN : amide:sc= 0.451 K(o=0.45,f=-4.7!) USER MOD Single : A 11 ASN : amide:sc=-0.00472 X(o=-0.0047,f=-0.28) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 72:sc= 0.805 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -110:sc= 0.00882 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0.0169 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 TYR OH : rot 85:sc= -0.127 USER MOD ----------------------------------------------------------------- ATOM 13 N ILE A 2 -4.463 -5.142 0.470 1.00 10.00 N ATOM 14 CA ILE A 2 -3.871 -5.417 -0.841 1.00 10.00 C ATOM 15 C ILE A 2 -4.237 -6.827 -1.340 1.00 10.00 C ATOM 16 O ILE A 2 -4.551 -7.735 -0.566 1.00 10.00 O ATOM 17 CB ILE A 2 -2.333 -5.213 -0.826 1.00 10.00 C ATOM 18 CG1 ILE A 2 -1.642 -5.990 0.320 1.00 10.00 C ATOM 19 CG2 ILE A 2 -2.002 -3.712 -0.783 1.00 10.00 C ATOM 20 CD1 ILE A 2 -0.123 -6.112 0.155 1.00 10.00 C ATOM 0 HA ILE A 2 -4.293 -4.697 -1.542 1.00 10.00 H new ATOM 0 HB ILE A 2 -1.932 -5.630 -1.750 1.00 10.00 H new ATOM 0 HG12 ILE A 2 -1.857 -5.492 1.266 1.00 10.00 H new ATOM 0 HG13 ILE A 2 -2.073 -6.989 0.381 1.00 10.00 H new ATOM 0 HG21 ILE A 2 -0.920 -3.578 -0.773 1.00 10.00 H new ATOM 0 HG22 ILE A 2 -2.420 -3.222 -1.662 1.00 10.00 H new ATOM 0 HG23 ILE A 2 -2.431 -3.270 0.117 1.00 10.00 H new ATOM 0 HD11 ILE A 2 0.291 -6.669 0.996 1.00 10.00 H new ATOM 0 HD12 ILE A 2 0.101 -6.637 -0.773 1.00 10.00 H new ATOM 0 HD13 ILE A 2 0.321 -5.117 0.125 1.00 10.00 H new ATOM 32 N LYS A 3 -4.102 -6.999 -2.650 1.00 10.00 N ATOM 33 CA LYS A 3 -4.051 -8.251 -3.384 1.00 10.00 C ATOM 34 C LYS A 3 -2.694 -8.287 -4.089 1.00 10.00 C ATOM 35 O LYS A 3 -2.024 -7.258 -4.237 1.00 10.00 O ATOM 36 CB LYS A 3 -5.195 -8.297 -4.419 1.00 10.00 C ATOM 37 CG LYS A 3 -6.579 -8.497 -3.786 1.00 10.00 C ATOM 38 CD LYS A 3 -7.676 -8.491 -4.861 1.00 10.00 C ATOM 39 CE LYS A 3 -9.021 -8.908 -4.253 1.00 10.00 C ATOM 40 NZ LYS A 3 -10.130 -8.827 -5.236 1.00 10.00 N ATOM 0 H LYS A 3 -4.019 -6.197 -3.275 1.00 10.00 H new ATOM 0 HA LYS A 3 -4.168 -9.108 -2.721 1.00 10.00 H new ATOM 0 HB2 LYS A 3 -5.195 -7.369 -4.991 1.00 10.00 H new ATOM 0 HB3 LYS A 3 -5.005 -9.106 -5.124 1.00 10.00 H new ATOM 0 HG2 LYS A 3 -6.602 -9.441 -3.242 1.00 10.00 H new ATOM 0 HG3 LYS A 3 -6.770 -7.706 -3.061 1.00 10.00 H new ATOM 0 HD2 LYS A 3 -7.760 -7.496 -5.299 1.00 10.00 H new ATOM 0 HD3 LYS A 3 -7.407 -9.173 -5.668 1.00 10.00 H new ATOM 0 HE2 LYS A 3 -8.946 -9.928 -3.875 1.00 10.00 H new ATOM 0 HE3 LYS A 3 -9.246 -8.268 -3.400 1.00 10.00 H new ATOM 0 HZ1 LYS A 3 -11.019 -9.118 -4.781 1.00 10.00 H new ATOM 0 HZ2 LYS A 3 -10.220 -7.849 -5.578 1.00 10.00 H new ATOM 0 HZ3 LYS A 3 -9.929 -9.457 -6.038 1.00 10.00 H new ATOM 54 N LEU A 4 -2.313 -9.466 -4.568 1.00 10.00 N ATOM 55 CA LEU A 4 -1.156 -9.671 -5.428 1.00 10.00 C ATOM 56 C LEU A 4 -1.718 -10.268 -6.710 1.00 10.00 C ATOM 57 O LEU A 4 -2.590 -11.139 -6.646 1.00 10.00 O ATOM 58 CB LEU A 4 -0.142 -10.625 -4.769 1.00 10.00 C ATOM 59 CG LEU A 4 0.443 -10.135 -3.429 1.00 10.00 C ATOM 60 CD1 LEU A 4 1.408 -11.185 -2.870 1.00 10.00 C ATOM 61 CD2 LEU A 4 1.178 -8.798 -3.564 1.00 10.00 C ATOM 0 H LEU A 4 -2.816 -10.329 -4.362 1.00 10.00 H new ATOM 0 HA LEU A 4 -0.617 -8.742 -5.616 1.00 10.00 H new ATOM 0 HB2 LEU A 4 -0.626 -11.588 -4.606 1.00 10.00 H new ATOM 0 HB3 LEU A 4 0.679 -10.795 -5.465 1.00 10.00 H new ATOM 0 HG LEU A 4 -0.396 -9.985 -2.749 1.00 10.00 H new ATOM 0 HD11 LEU A 4 1.819 -10.834 -1.923 1.00 10.00 H new ATOM 0 HD12 LEU A 4 0.874 -12.121 -2.709 1.00 10.00 H new ATOM 0 HD13 LEU A 4 2.219 -11.348 -3.579 1.00 10.00 H new ATOM 0 HD21 LEU A 4 1.570 -8.499 -2.592 1.00 10.00 H new ATOM 0 HD22 LEU A 4 2.001 -8.905 -4.270 1.00 10.00 H new ATOM 0 HD23 LEU A 4 0.486 -8.037 -3.926 1.00 10.00 H new ATOM 73 N VAL A 5 -1.262 -9.787 -7.865 1.00 10.00 N ATOM 74 CA VAL A 5 -1.894 -10.080 -9.149 1.00 10.00 C ATOM 75 C VAL A 5 -0.786 -10.343 -10.166 1.00 10.00 C ATOM 76 O VAL A 5 0.267 -9.701 -10.111 1.00 10.00 O ATOM 77 CB VAL A 5 -2.819 -8.910 -9.571 1.00 10.00 C ATOM 78 CG1 VAL A 5 -3.748 -9.339 -10.718 1.00 10.00 C ATOM 79 CG2 VAL A 5 -3.710 -8.366 -8.438 1.00 10.00 C ATOM 0 H VAL A 5 -0.443 -9.183 -7.937 1.00 10.00 H new ATOM 0 HA VAL A 5 -2.528 -10.964 -9.082 1.00 10.00 H new ATOM 0 HB VAL A 5 -2.136 -8.117 -9.876 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -4.389 -8.503 -10.999 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -3.149 -9.642 -11.577 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -4.365 -10.176 -10.392 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -4.325 -7.550 -8.818 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -4.354 -9.163 -8.067 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -3.082 -7.999 -7.626 1.00 10.00 H new ATOM 89 N GLN A 6 -1.013 -11.294 -11.077 1.00 10.00 N ATOM 90 CA GLN A 6 -0.071 -11.718 -12.106 1.00 10.00 C ATOM 91 C GLN A 6 -0.899 -12.076 -13.344 1.00 10.00 C ATOM 92 O GLN A 6 -1.536 -13.133 -13.353 1.00 10.00 O ATOM 93 CB GLN A 6 0.751 -12.934 -11.627 1.00 10.00 C ATOM 94 CG GLN A 6 1.515 -12.711 -10.315 1.00 10.00 C ATOM 95 CD GLN A 6 2.462 -13.868 -9.994 1.00 10.00 C ATOM 96 OE1 GLN A 6 2.040 -15.005 -9.794 1.00 10.00 O ATOM 97 NE2 GLN A 6 3.759 -13.608 -9.917 1.00 10.00 N ATOM 0 H GLN A 6 -1.894 -11.807 -11.116 1.00 10.00 H new ATOM 0 HA GLN A 6 0.640 -10.924 -12.332 1.00 10.00 H new ATOM 0 HB2 GLN A 6 0.079 -13.783 -11.501 1.00 10.00 H new ATOM 0 HB3 GLN A 6 1.464 -13.204 -12.406 1.00 10.00 H new ATOM 0 HG2 GLN A 6 2.086 -11.785 -10.382 1.00 10.00 H new ATOM 0 HG3 GLN A 6 0.803 -12.589 -9.498 1.00 10.00 H new ATOM 0 HE21 GLN A 6 4.100 -12.661 -10.085 1.00 10.00 H new ATOM 0 HE22 GLN A 6 4.416 -14.354 -9.690 1.00 10.00 H new ATOM 106 N SER A 7 -0.968 -11.198 -14.349 1.00 10.00 N ATOM 107 CA SER A 7 -1.782 -11.418 -15.549 1.00 10.00 C ATOM 108 C SER A 7 -1.166 -10.673 -16.741 1.00 10.00 C ATOM 109 O SER A 7 -0.549 -9.623 -16.546 1.00 10.00 O ATOM 110 CB SER A 7 -3.226 -10.930 -15.334 1.00 10.00 C ATOM 111 OG SER A 7 -3.721 -11.234 -14.039 1.00 10.00 O ATOM 0 H SER A 7 -0.460 -10.313 -14.354 1.00 10.00 H new ATOM 0 HA SER A 7 -1.803 -12.489 -15.753 1.00 10.00 H new ATOM 0 HB2 SER A 7 -3.268 -9.852 -15.490 1.00 10.00 H new ATOM 0 HB3 SER A 7 -3.874 -11.386 -16.082 1.00 10.00 H new ATOM 0 HG SER A 7 -4.639 -10.902 -13.954 1.00 10.00 H new ATOM 117 N PRO A 8 -1.320 -11.160 -17.986 1.00 10.00 N ATOM 118 CA PRO A 8 -0.648 -10.566 -19.141 1.00 10.00 C ATOM 119 C PRO A 8 -1.215 -9.197 -19.537 1.00 10.00 C ATOM 120 O PRO A 8 -0.482 -8.382 -20.099 1.00 10.00 O ATOM 121 CB PRO A 8 -0.796 -11.594 -20.268 1.00 10.00 C ATOM 122 CG PRO A 8 -2.059 -12.369 -19.896 1.00 10.00 C ATOM 123 CD PRO A 8 -2.018 -12.380 -18.369 1.00 10.00 C ATOM 0 HA PRO A 8 0.397 -10.358 -18.911 1.00 10.00 H new ATOM 0 HB2 PRO A 8 -0.896 -11.110 -21.239 1.00 10.00 H new ATOM 0 HB3 PRO A 8 0.072 -12.250 -20.327 1.00 10.00 H new ATOM 0 HG2 PRO A 8 -2.958 -11.880 -20.272 1.00 10.00 H new ATOM 0 HG3 PRO A 8 -2.049 -13.378 -20.307 1.00 10.00 H new ATOM 0 HD2 PRO A 8 -3.024 -12.404 -17.950 1.00 10.00 H new ATOM 0 HD3 PRO A 8 -1.497 -13.262 -17.997 1.00 10.00 H new ATOM 131 N ASN A 9 -2.499 -8.926 -19.258 1.00 10.00 N ATOM 132 CA ASN A 9 -3.159 -7.701 -19.718 1.00 10.00 C ATOM 133 C ASN A 9 -2.689 -6.440 -18.976 1.00 10.00 C ATOM 134 O ASN A 9 -2.753 -5.355 -19.554 1.00 10.00 O ATOM 135 CB ASN A 9 -4.691 -7.838 -19.671 1.00 10.00 C ATOM 136 CG ASN A 9 -5.269 -7.869 -18.260 1.00 10.00 C ATOM 137 OD1 ASN A 9 -5.214 -6.884 -17.535 1.00 10.00 O ATOM 138 ND2 ASN A 9 -5.813 -8.995 -17.831 1.00 10.00 N ATOM 0 H ASN A 9 -3.101 -9.544 -18.713 1.00 10.00 H new ATOM 0 HA ASN A 9 -2.858 -7.570 -20.757 1.00 10.00 H new ATOM 0 HB2 ASN A 9 -5.137 -7.006 -20.217 1.00 10.00 H new ATOM 0 HB3 ASN A 9 -4.980 -8.752 -20.191 1.00 10.00 H new ATOM 0 HD21 ASN A 9 -6.193 -9.050 -16.886 1.00 10.00 H new ATOM 0 HD22 ASN A 9 -5.853 -9.809 -18.445 1.00 10.00 H new ATOM 145 N GLY A 10 -2.192 -6.572 -17.738 1.00 10.00 N ATOM 146 CA GLY A 10 -1.657 -5.467 -16.941 1.00 10.00 C ATOM 147 C GLY A 10 -2.564 -4.239 -16.843 1.00 10.00 C ATOM 148 O GLY A 10 -2.051 -3.119 -16.866 1.00 10.00 O ATOM 0 H GLY A 10 -2.151 -7.470 -17.256 1.00 10.00 H new ATOM 0 HA2 GLY A 10 -1.454 -5.831 -15.934 1.00 10.00 H new ATOM 0 HA3 GLY A 10 -0.702 -5.161 -17.368 1.00 10.00 H new ATOM 152 N ASN A 11 -3.887 -4.426 -16.791 1.00 10.00 N ATOM 153 CA ASN A 11 -4.888 -3.358 -16.763 1.00 10.00 C ATOM 154 C ASN A 11 -4.686 -2.429 -15.559 1.00 10.00 C ATOM 155 O ASN A 11 -5.098 -2.750 -14.443 1.00 10.00 O ATOM 156 CB ASN A 11 -6.295 -3.969 -16.762 1.00 10.00 C ATOM 157 CG ASN A 11 -7.387 -2.935 -16.508 1.00 10.00 C ATOM 158 OD1 ASN A 11 -7.305 -1.792 -16.952 1.00 10.00 O ATOM 159 ND2 ASN A 11 -8.435 -3.316 -15.801 1.00 10.00 N ATOM 0 H ASN A 11 -4.303 -5.357 -16.766 1.00 10.00 H new ATOM 0 HA ASN A 11 -4.769 -2.748 -17.658 1.00 10.00 H new ATOM 0 HB2 ASN A 11 -6.476 -4.454 -17.721 1.00 10.00 H new ATOM 0 HB3 ASN A 11 -6.349 -4.744 -15.997 1.00 10.00 H new ATOM 0 HD21 ASN A 11 -9.192 -2.658 -15.616 1.00 10.00 H new ATOM 0 HD22 ASN A 11 -8.488 -4.268 -15.440 1.00 10.00 H new ATOM 166 N PHE A 12 -4.044 -1.280 -15.782 1.00 10.00 N ATOM 167 CA PHE A 12 -3.847 -0.255 -14.767 1.00 10.00 C ATOM 168 C PHE A 12 -5.200 0.388 -14.443 1.00 10.00 C ATOM 169 O PHE A 12 -5.768 1.092 -15.281 1.00 10.00 O ATOM 170 CB PHE A 12 -2.820 0.775 -15.263 1.00 10.00 C ATOM 171 CG PHE A 12 -2.616 1.972 -14.352 1.00 10.00 C ATOM 172 CD1 PHE A 12 -1.831 1.860 -13.192 1.00 10.00 C ATOM 173 CD2 PHE A 12 -3.207 3.208 -14.666 1.00 10.00 C ATOM 174 CE1 PHE A 12 -1.653 2.966 -12.345 1.00 10.00 C ATOM 175 CE2 PHE A 12 -3.021 4.316 -13.825 1.00 10.00 C ATOM 176 CZ PHE A 12 -2.250 4.196 -12.661 1.00 10.00 C ATOM 0 H PHE A 12 -3.642 -1.037 -16.687 1.00 10.00 H new ATOM 0 HA PHE A 12 -3.451 -0.692 -13.851 1.00 10.00 H new ATOM 0 HB2 PHE A 12 -1.862 0.273 -15.398 1.00 10.00 H new ATOM 0 HB3 PHE A 12 -3.133 1.134 -16.244 1.00 10.00 H new ATOM 0 HD1 PHE A 12 -1.362 0.918 -12.950 1.00 10.00 H new ATOM 0 HD2 PHE A 12 -3.807 3.306 -15.559 1.00 10.00 H new ATOM 0 HE1 PHE A 12 -1.056 2.870 -11.450 1.00 10.00 H new ATOM 0 HE2 PHE A 12 -3.473 5.264 -14.076 1.00 10.00 H new ATOM 0 HZ PHE A 12 -2.116 5.047 -12.010 1.00 10.00 H new ATOM 186 N ALA A 13 -5.721 0.140 -13.237 1.00 10.00 N ATOM 187 CA ALA A 13 -7.056 0.581 -12.831 1.00 10.00 C ATOM 188 C ALA A 13 -7.059 1.940 -12.112 1.00 10.00 C ATOM 189 O ALA A 13 -8.134 2.516 -11.939 1.00 10.00 O ATOM 190 CB ALA A 13 -7.686 -0.494 -11.937 1.00 10.00 C ATOM 0 H ALA A 13 -5.223 -0.376 -12.511 1.00 10.00 H new ATOM 0 HA ALA A 13 -7.643 0.720 -13.739 1.00 10.00 H new ATOM 0 HB1 ALA A 13 -8.682 -0.174 -11.629 1.00 10.00 H new ATOM 0 HB2 ALA A 13 -7.761 -1.430 -12.491 1.00 10.00 H new ATOM 0 HB3 ALA A 13 -7.064 -0.643 -11.054 1.00 10.00 H new ATOM 196 N ALA A 14 -5.887 2.451 -11.710 1.00 10.00 N ATOM 197 CA ALA A 14 -5.654 3.603 -10.828 1.00 10.00 C ATOM 198 C ALA A 14 -6.344 3.509 -9.455 1.00 10.00 C ATOM 199 O ALA A 14 -5.650 3.413 -8.441 1.00 10.00 O ATOM 200 CB ALA A 14 -5.974 4.923 -11.545 1.00 10.00 C ATOM 0 H ALA A 14 -5.007 2.036 -12.018 1.00 10.00 H new ATOM 0 HA ALA A 14 -4.589 3.584 -10.599 1.00 10.00 H new ATOM 0 HB1 ALA A 14 -5.792 5.758 -10.868 1.00 10.00 H new ATOM 0 HB2 ALA A 14 -5.337 5.023 -12.424 1.00 10.00 H new ATOM 0 HB3 ALA A 14 -7.020 4.926 -11.852 1.00 10.00 H new ATOM 206 N SER A 15 -7.675 3.529 -9.396 1.00 10.00 N ATOM 207 CA SER A 15 -8.457 3.510 -8.165 1.00 10.00 C ATOM 208 C SER A 15 -9.922 3.158 -8.457 1.00 10.00 C ATOM 209 O SER A 15 -10.374 3.258 -9.602 1.00 10.00 O ATOM 210 CB SER A 15 -8.336 4.865 -7.441 1.00 10.00 C ATOM 211 OG SER A 15 -8.495 5.967 -8.326 1.00 10.00 O ATOM 0 H SER A 15 -8.256 3.560 -10.234 1.00 10.00 H new ATOM 0 HA SER A 15 -8.061 2.737 -7.507 1.00 10.00 H new ATOM 0 HB2 SER A 15 -9.088 4.922 -6.654 1.00 10.00 H new ATOM 0 HB3 SER A 15 -7.362 4.929 -6.956 1.00 10.00 H new ATOM 0 HG SER A 15 -8.412 6.804 -7.824 1.00 10.00 H new ATOM 217 N PHE A 16 -10.663 2.739 -7.426 1.00 10.00 N ATOM 218 CA PHE A 16 -12.067 2.335 -7.499 1.00 10.00 C ATOM 219 C PHE A 16 -12.689 2.422 -6.096 1.00 10.00 C ATOM 220 O PHE A 16 -11.991 2.715 -5.120 1.00 10.00 O ATOM 221 CB PHE A 16 -12.140 0.900 -8.061 1.00 10.00 C ATOM 222 CG PHE A 16 -13.510 0.404 -8.487 1.00 10.00 C ATOM 223 CD1 PHE A 16 -14.261 1.119 -9.440 1.00 10.00 C ATOM 224 CD2 PHE A 16 -14.015 -0.806 -7.969 1.00 10.00 C ATOM 225 CE1 PHE A 16 -15.514 0.639 -9.856 1.00 10.00 C ATOM 226 CE2 PHE A 16 -15.265 -1.288 -8.395 1.00 10.00 C ATOM 227 CZ PHE A 16 -16.017 -0.565 -9.335 1.00 10.00 C ATOM 0 H PHE A 16 -10.284 2.670 -6.481 1.00 10.00 H new ATOM 0 HA PHE A 16 -12.628 2.995 -8.160 1.00 10.00 H new ATOM 0 HB2 PHE A 16 -11.473 0.837 -8.921 1.00 10.00 H new ATOM 0 HB3 PHE A 16 -11.751 0.218 -7.305 1.00 10.00 H new ATOM 0 HD1 PHE A 16 -13.873 2.039 -9.852 1.00 10.00 H new ATOM 0 HD2 PHE A 16 -13.441 -1.363 -7.244 1.00 10.00 H new ATOM 0 HE1 PHE A 16 -16.092 1.197 -10.578 1.00 10.00 H new ATOM 0 HE2 PHE A 16 -15.648 -2.217 -7.998 1.00 10.00 H new ATOM 0 HZ PHE A 16 -16.980 -0.934 -9.657 1.00 10.00 H new ATOM 237 N VAL A 17 -13.985 2.134 -5.971 1.00 10.00 N ATOM 238 CA VAL A 17 -14.700 2.046 -4.701 1.00 10.00 C ATOM 239 C VAL A 17 -15.581 0.797 -4.797 1.00 10.00 C ATOM 240 O VAL A 17 -16.285 0.614 -5.792 1.00 10.00 O ATOM 241 CB VAL A 17 -15.511 3.338 -4.435 1.00 10.00 C ATOM 242 CG1 VAL A 17 -16.265 3.270 -3.097 1.00 10.00 C ATOM 243 CG2 VAL A 17 -14.617 4.589 -4.405 1.00 10.00 C ATOM 0 H VAL A 17 -14.583 1.950 -6.777 1.00 10.00 H new ATOM 0 HA VAL A 17 -14.021 1.958 -3.853 1.00 10.00 H new ATOM 0 HB VAL A 17 -16.218 3.413 -5.261 1.00 10.00 H new ATOM 0 HG11 VAL A 17 -16.822 4.195 -2.946 1.00 10.00 H new ATOM 0 HG12 VAL A 17 -16.957 2.428 -3.112 1.00 10.00 H new ATOM 0 HG13 VAL A 17 -15.551 3.139 -2.283 1.00 10.00 H new ATOM 0 HG21 VAL A 17 -15.230 5.470 -4.215 1.00 10.00 H new ATOM 0 HG22 VAL A 17 -13.874 4.487 -3.614 1.00 10.00 H new ATOM 0 HG23 VAL A 17 -14.112 4.698 -5.365 1.00 10.00 H new ATOM 253 N LEU A 18 -15.516 -0.073 -3.787 1.00 10.00 N ATOM 254 CA LEU A 18 -16.199 -1.364 -3.744 1.00 10.00 C ATOM 255 C LEU A 18 -16.372 -1.737 -2.274 1.00 10.00 C ATOM 256 O LEU A 18 -15.475 -1.470 -1.471 1.00 10.00 O ATOM 257 CB LEU A 18 -15.342 -2.415 -4.487 1.00 10.00 C ATOM 258 CG LEU A 18 -15.850 -3.870 -4.417 1.00 10.00 C ATOM 259 CD1 LEU A 18 -17.193 -4.047 -5.135 1.00 10.00 C ATOM 260 CD2 LEU A 18 -14.813 -4.805 -5.051 1.00 10.00 C ATOM 0 H LEU A 18 -14.966 0.110 -2.948 1.00 10.00 H new ATOM 0 HA LEU A 18 -17.174 -1.321 -4.230 1.00 10.00 H new ATOM 0 HB2 LEU A 18 -15.274 -2.124 -5.535 1.00 10.00 H new ATOM 0 HB3 LEU A 18 -14.331 -2.384 -4.081 1.00 10.00 H new ATOM 0 HG LEU A 18 -15.997 -4.117 -3.366 1.00 10.00 H new ATOM 0 HD11 LEU A 18 -17.512 -5.087 -5.060 1.00 10.00 H new ATOM 0 HD12 LEU A 18 -17.941 -3.404 -4.671 1.00 10.00 H new ATOM 0 HD13 LEU A 18 -17.083 -3.776 -6.185 1.00 10.00 H new ATOM 0 HD21 LEU A 18 -15.172 -5.833 -5.002 1.00 10.00 H new ATOM 0 HD22 LEU A 18 -14.659 -4.524 -6.093 1.00 10.00 H new ATOM 0 HD23 LEU A 18 -13.870 -4.723 -4.510 1.00 10.00 H new ATOM 272 N ASP A 19 -17.495 -2.370 -1.930 1.00 10.00 N ATOM 273 CA ASP A 19 -17.843 -2.818 -0.575 1.00 10.00 C ATOM 274 C ASP A 19 -17.582 -1.737 0.488 1.00 10.00 C ATOM 275 O ASP A 19 -16.933 -1.969 1.510 1.00 10.00 O ATOM 276 CB ASP A 19 -17.188 -4.173 -0.266 1.00 10.00 C ATOM 277 CG ASP A 19 -17.669 -4.760 1.076 1.00 10.00 C ATOM 278 OD1 ASP A 19 -18.885 -4.706 1.377 1.00 10.00 O ATOM 279 OD2 ASP A 19 -16.846 -5.344 1.815 1.00 10.00 O ATOM 0 H ASP A 19 -18.218 -2.595 -2.614 1.00 10.00 H new ATOM 0 HA ASP A 19 -18.920 -2.981 -0.536 1.00 10.00 H new ATOM 0 HB2 ASP A 19 -17.413 -4.875 -1.069 1.00 10.00 H new ATOM 0 HB3 ASP A 19 -16.105 -4.054 -0.241 1.00 10.00 H new ATOM 284 N GLY A 20 -18.047 -0.515 0.202 1.00 10.00 N ATOM 285 CA GLY A 20 -17.962 0.627 1.109 1.00 10.00 C ATOM 286 C GLY A 20 -16.524 1.026 1.461 1.00 10.00 C ATOM 287 O GLY A 20 -16.302 1.631 2.512 1.00 10.00 O ATOM 0 H GLY A 20 -18.501 -0.292 -0.684 1.00 10.00 H new ATOM 0 HA2 GLY A 20 -18.466 1.480 0.654 1.00 10.00 H new ATOM 0 HA3 GLY A 20 -18.500 0.392 2.027 1.00 10.00 H new ATOM 291 N THR A 21 -15.556 0.687 0.610 1.00 10.00 N ATOM 292 CA THR A 21 -14.130 0.856 0.847 1.00 10.00 C ATOM 293 C THR A 21 -13.524 1.447 -0.434 1.00 10.00 C ATOM 294 O THR A 21 -14.019 1.177 -1.533 1.00 10.00 O ATOM 295 CB THR A 21 -13.542 -0.527 1.217 1.00 10.00 C ATOM 296 OG1 THR A 21 -14.283 -1.136 2.262 1.00 10.00 O ATOM 297 CG2 THR A 21 -12.082 -0.460 1.675 1.00 10.00 C ATOM 0 H THR A 21 -15.756 0.270 -0.299 1.00 10.00 H new ATOM 0 HA THR A 21 -13.907 1.535 1.670 1.00 10.00 H new ATOM 0 HB THR A 21 -13.601 -1.112 0.299 1.00 10.00 H new ATOM 0 HG1 THR A 21 -15.152 -1.432 1.918 1.00 10.00 H new ATOM 0 HG21 THR A 21 -11.731 -1.463 1.919 1.00 10.00 H new ATOM 0 HG22 THR A 21 -11.468 -0.045 0.875 1.00 10.00 H new ATOM 0 HG23 THR A 21 -12.006 0.176 2.557 1.00 10.00 H new ATOM 305 N LYS A 22 -12.477 2.272 -0.313 1.00 10.00 N ATOM 306 CA LYS A 22 -11.744 2.805 -1.463 1.00 10.00 C ATOM 307 C LYS A 22 -10.588 1.860 -1.792 1.00 10.00 C ATOM 308 O LYS A 22 -10.030 1.216 -0.900 1.00 10.00 O ATOM 309 CB LYS A 22 -11.263 4.236 -1.160 1.00 10.00 C ATOM 310 CG LYS A 22 -10.650 4.921 -2.395 1.00 10.00 C ATOM 311 CD LYS A 22 -10.346 6.402 -2.133 1.00 10.00 C ATOM 312 CE LYS A 22 -9.744 7.037 -3.395 1.00 10.00 C ATOM 313 NZ LYS A 22 -9.448 8.480 -3.211 1.00 10.00 N ATOM 0 H LYS A 22 -12.115 2.588 0.587 1.00 10.00 H new ATOM 0 HA LYS A 22 -12.392 2.865 -2.338 1.00 10.00 H new ATOM 0 HB2 LYS A 22 -12.102 4.830 -0.797 1.00 10.00 H new ATOM 0 HB3 LYS A 22 -10.524 4.206 -0.359 1.00 10.00 H new ATOM 0 HG2 LYS A 22 -9.732 4.406 -2.678 1.00 10.00 H new ATOM 0 HG3 LYS A 22 -11.337 4.834 -3.237 1.00 10.00 H new ATOM 0 HD2 LYS A 22 -11.259 6.926 -1.850 1.00 10.00 H new ATOM 0 HD3 LYS A 22 -9.651 6.499 -1.299 1.00 10.00 H new ATOM 0 HE2 LYS A 22 -8.827 6.511 -3.662 1.00 10.00 H new ATOM 0 HE3 LYS A 22 -10.437 6.913 -4.228 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 -9.043 8.866 -4.088 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 -10.326 8.988 -2.982 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 -8.767 8.598 -2.434 1.00 10.00 H new ATOM 327 N TRP A 23 -10.216 1.809 -3.065 1.00 10.00 N ATOM 328 CA TRP A 23 -9.272 0.866 -3.640 1.00 10.00 C ATOM 329 C TRP A 23 -8.342 1.683 -4.550 1.00 10.00 C ATOM 330 O TRP A 23 -8.810 2.626 -5.195 1.00 10.00 O ATOM 331 CB TRP A 23 -10.108 -0.210 -4.369 1.00 10.00 C ATOM 332 CG TRP A 23 -10.969 -1.063 -3.482 1.00 10.00 C ATOM 333 CD1 TRP A 23 -12.199 -0.717 -3.058 1.00 10.00 C ATOM 334 CD2 TRP A 23 -10.723 -2.378 -2.884 1.00 10.00 C ATOM 335 NE1 TRP A 23 -12.705 -1.664 -2.199 1.00 10.00 N ATOM 336 CE2 TRP A 23 -11.841 -2.725 -2.066 1.00 10.00 C ATOM 337 CE3 TRP A 23 -9.683 -3.328 -2.946 1.00 10.00 C ATOM 338 CZ2 TRP A 23 -11.906 -3.928 -1.351 1.00 10.00 C ATOM 339 CZ3 TRP A 23 -9.732 -4.536 -2.229 1.00 10.00 C ATOM 340 CH2 TRP A 23 -10.843 -4.838 -1.428 1.00 10.00 C ATOM 0 H TRP A 23 -10.586 2.460 -3.758 1.00 10.00 H new ATOM 0 HA TRP A 23 -8.641 0.344 -2.920 1.00 10.00 H new ATOM 0 HB2 TRP A 23 -10.747 0.284 -5.101 1.00 10.00 H new ATOM 0 HB3 TRP A 23 -9.430 -0.859 -4.923 1.00 10.00 H new ATOM 0 HD1 TRP A 23 -12.718 0.183 -3.353 1.00 10.00 H new ATOM 0 HE1 TRP A 23 -13.604 -1.589 -1.723 1.00 10.00 H new ATOM 0 HE3 TRP A 23 -8.822 -3.121 -3.564 1.00 10.00 H new ATOM 0 HZ2 TRP A 23 -12.770 -4.153 -0.744 1.00 10.00 H new ATOM 0 HZ3 TRP A 23 -8.911 -5.234 -2.295 1.00 10.00 H new ATOM 0 HH2 TRP A 23 -10.879 -5.765 -0.875 1.00 10.00 H new ATOM 351 N ILE A 24 -7.035 1.395 -4.579 1.00 10.00 N ATOM 352 CA ILE A 24 -6.012 2.247 -5.193 1.00 10.00 C ATOM 353 C ILE A 24 -4.763 1.441 -5.612 1.00 10.00 C ATOM 354 O ILE A 24 -4.516 0.337 -5.126 1.00 10.00 O ATOM 355 CB ILE A 24 -5.696 3.415 -4.217 1.00 10.00 C ATOM 356 CG1 ILE A 24 -4.842 4.515 -4.885 1.00 10.00 C ATOM 357 CG2 ILE A 24 -5.071 2.926 -2.895 1.00 10.00 C ATOM 358 CD1 ILE A 24 -4.837 5.841 -4.116 1.00 10.00 C ATOM 0 H ILE A 24 -6.652 0.544 -4.167 1.00 10.00 H new ATOM 0 HA ILE A 24 -6.389 2.669 -6.124 1.00 10.00 H new ATOM 0 HB ILE A 24 -6.654 3.867 -3.960 1.00 10.00 H new ATOM 0 HG12 ILE A 24 -3.817 4.158 -4.983 1.00 10.00 H new ATOM 0 HG13 ILE A 24 -5.216 4.691 -5.894 1.00 10.00 H new ATOM 0 HG21 ILE A 24 -4.870 3.781 -2.250 1.00 10.00 H new ATOM 0 HG22 ILE A 24 -5.762 2.248 -2.394 1.00 10.00 H new ATOM 0 HG23 ILE A 24 -4.138 2.403 -3.105 1.00 10.00 H new ATOM 0 HD11 ILE A 24 -4.217 6.566 -4.644 1.00 10.00 H new ATOM 0 HD12 ILE A 24 -5.856 6.222 -4.040 1.00 10.00 H new ATOM 0 HD13 ILE A 24 -4.435 5.680 -3.116 1.00 10.00 H new ATOM 370 N PHE A 25 -3.983 1.983 -6.547 1.00 10.00 N ATOM 371 CA PHE A 25 -2.675 1.486 -6.977 1.00 10.00 C ATOM 372 C PHE A 25 -1.667 1.400 -5.815 1.00 10.00 C ATOM 373 O PHE A 25 -1.781 2.140 -4.834 1.00 10.00 O ATOM 374 CB PHE A 25 -2.166 2.432 -8.079 1.00 10.00 C ATOM 375 CG PHE A 25 -0.762 2.169 -8.590 1.00 10.00 C ATOM 376 CD1 PHE A 25 -0.468 0.966 -9.250 1.00 10.00 C ATOM 377 CD2 PHE A 25 0.257 3.120 -8.404 1.00 10.00 C ATOM 378 CE1 PHE A 25 0.827 0.709 -9.724 1.00 10.00 C ATOM 379 CE2 PHE A 25 1.554 2.865 -8.882 1.00 10.00 C ATOM 380 CZ PHE A 25 1.842 1.662 -9.545 1.00 10.00 C ATOM 0 H PHE A 25 -4.261 2.825 -7.052 1.00 10.00 H new ATOM 0 HA PHE A 25 -2.779 0.468 -7.353 1.00 10.00 H new ATOM 0 HB2 PHE A 25 -2.854 2.377 -8.923 1.00 10.00 H new ATOM 0 HB3 PHE A 25 -2.207 3.453 -7.700 1.00 10.00 H new ATOM 0 HD1 PHE A 25 -1.246 0.231 -9.394 1.00 10.00 H new ATOM 0 HD2 PHE A 25 0.043 4.047 -7.893 1.00 10.00 H new ATOM 0 HE1 PHE A 25 1.043 -0.222 -10.227 1.00 10.00 H new ATOM 0 HE2 PHE A 25 2.333 3.599 -8.738 1.00 10.00 H new ATOM 0 HZ PHE A 25 2.838 1.471 -9.915 1.00 10.00 H new ATOM 390 N LYS A 26 -0.634 0.552 -5.965 1.00 10.00 N ATOM 391 CA LYS A 26 0.546 0.552 -5.097 1.00 10.00 C ATOM 392 C LYS A 26 1.809 0.342 -5.947 1.00 10.00 C ATOM 393 O LYS A 26 2.617 1.269 -6.007 1.00 10.00 O ATOM 394 CB LYS A 26 0.368 -0.461 -3.943 1.00 10.00 C ATOM 395 CG LYS A 26 1.209 -0.188 -2.684 1.00 10.00 C ATOM 396 CD LYS A 26 2.714 -0.447 -2.860 1.00 10.00 C ATOM 397 CE LYS A 26 3.511 -0.274 -1.558 1.00 10.00 C ATOM 398 NZ LYS A 26 3.241 -1.334 -0.551 1.00 10.00 N ATOM 0 H LYS A 26 -0.599 -0.156 -6.699 1.00 10.00 H new ATOM 0 HA LYS A 26 0.667 1.519 -4.609 1.00 10.00 H new ATOM 0 HB2 LYS A 26 -0.684 -0.479 -3.659 1.00 10.00 H new ATOM 0 HB3 LYS A 26 0.615 -1.455 -4.315 1.00 10.00 H new ATOM 0 HG2 LYS A 26 1.064 0.849 -2.382 1.00 10.00 H new ATOM 0 HG3 LYS A 26 0.838 -0.812 -1.871 1.00 10.00 H new ATOM 0 HD2 LYS A 26 2.861 -1.459 -3.237 1.00 10.00 H new ATOM 0 HD3 LYS A 26 3.108 0.235 -3.614 1.00 10.00 H new ATOM 0 HE2 LYS A 26 4.576 -0.269 -1.791 1.00 10.00 H new ATOM 0 HE3 LYS A 26 3.275 0.697 -1.123 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 3.810 -1.156 0.301 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 2.232 -1.326 -0.301 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 3.492 -2.262 -0.948 1.00 10.00 H new ATOM 412 N SER A 27 1.962 -0.791 -6.648 1.00 10.00 N ATOM 413 CA SER A 27 3.135 -1.077 -7.484 1.00 10.00 C ATOM 414 C SER A 27 2.779 -2.030 -8.633 1.00 10.00 C ATOM 415 O SER A 27 1.944 -2.919 -8.462 1.00 10.00 O ATOM 416 CB SER A 27 4.231 -1.748 -6.635 1.00 10.00 C ATOM 417 OG SER A 27 4.582 -0.993 -5.487 1.00 10.00 O ATOM 0 H SER A 27 1.269 -1.540 -6.650 1.00 10.00 H new ATOM 0 HA SER A 27 3.486 -0.129 -7.893 1.00 10.00 H new ATOM 0 HB2 SER A 27 3.889 -2.735 -6.323 1.00 10.00 H new ATOM 0 HB3 SER A 27 5.118 -1.898 -7.250 1.00 10.00 H new ATOM 0 HG SER A 27 5.279 -1.465 -4.985 1.00 10.00 H new ATOM 423 N LYS A 28 3.462 -1.914 -9.779 1.00 10.00 N ATOM 424 CA LYS A 28 3.390 -2.886 -10.876 1.00 10.00 C ATOM 425 C LYS A 28 4.734 -2.944 -11.602 1.00 10.00 C ATOM 426 O LYS A 28 5.481 -1.963 -11.577 1.00 10.00 O ATOM 427 CB LYS A 28 2.234 -2.550 -11.845 1.00 10.00 C ATOM 428 CG LYS A 28 2.422 -1.238 -12.633 1.00 10.00 C ATOM 429 CD LYS A 28 1.207 -0.948 -13.530 1.00 10.00 C ATOM 430 CE LYS A 28 1.301 0.419 -14.232 1.00 10.00 C ATOM 431 NZ LYS A 28 2.395 0.494 -15.236 1.00 10.00 N ATOM 0 H LYS A 28 4.088 -1.132 -9.972 1.00 10.00 H new ATOM 0 HA LYS A 28 3.179 -3.872 -10.461 1.00 10.00 H new ATOM 0 HB2 LYS A 28 2.120 -3.371 -12.553 1.00 10.00 H new ATOM 0 HB3 LYS A 28 1.306 -2.488 -11.276 1.00 10.00 H new ATOM 0 HG2 LYS A 28 2.570 -0.411 -11.938 1.00 10.00 H new ATOM 0 HG3 LYS A 28 3.321 -1.304 -13.245 1.00 10.00 H new ATOM 0 HD2 LYS A 28 1.120 -1.733 -14.281 1.00 10.00 H new ATOM 0 HD3 LYS A 28 0.299 -0.981 -12.927 1.00 10.00 H new ATOM 0 HE2 LYS A 28 0.352 0.633 -14.723 1.00 10.00 H new ATOM 0 HE3 LYS A 28 1.453 1.195 -13.481 1.00 10.00 H new ATOM 0 HZ1 LYS A 28 3.145 1.124 -14.886 1.00 10.00 H new ATOM 0 HZ2 LYS A 28 2.787 -0.456 -15.394 1.00 10.00 H new ATOM 0 HZ3 LYS A 28 2.020 0.867 -16.131 1.00 10.00 H new ATOM 445 N TYR A 29 5.022 -4.060 -12.270 1.00 10.00 N ATOM 446 CA TYR A 29 6.159 -4.228 -13.171 1.00 10.00 C ATOM 447 C TYR A 29 5.836 -5.340 -14.175 1.00 10.00 C ATOM 448 O TYR A 29 4.943 -6.157 -13.934 1.00 10.00 O ATOM 449 CB TYR A 29 7.444 -4.546 -12.382 1.00 10.00 C ATOM 450 CG TYR A 29 7.497 -5.900 -11.692 1.00 10.00 C ATOM 451 CD1 TYR A 29 6.860 -6.095 -10.449 1.00 10.00 C ATOM 452 CD2 TYR A 29 8.228 -6.956 -12.270 1.00 10.00 C ATOM 453 CE1 TYR A 29 6.953 -7.333 -9.788 1.00 10.00 C ATOM 454 CE2 TYR A 29 8.326 -8.196 -11.616 1.00 10.00 C ATOM 455 CZ TYR A 29 7.687 -8.391 -10.370 1.00 10.00 C ATOM 456 OH TYR A 29 7.804 -9.595 -9.741 1.00 10.00 O ATOM 0 H TYR A 29 4.449 -4.901 -12.195 1.00 10.00 H new ATOM 0 HA TYR A 29 6.336 -3.298 -13.711 1.00 10.00 H new ATOM 0 HB2 TYR A 29 8.290 -4.478 -13.066 1.00 10.00 H new ATOM 0 HB3 TYR A 29 7.581 -3.772 -11.627 1.00 10.00 H new ATOM 0 HD1 TYR A 29 6.297 -5.289 -10.002 1.00 10.00 H new ATOM 0 HD2 TYR A 29 8.717 -6.812 -13.222 1.00 10.00 H new ATOM 0 HE1 TYR A 29 6.464 -7.475 -8.836 1.00 10.00 H new ATOM 0 HE2 TYR A 29 8.890 -9.000 -12.065 1.00 10.00 H new ATOM 0 HH TYR A 29 8.344 -10.200 -10.291 1.00 10.00 H new ATOM 466 N TYR A 30 6.555 -5.386 -15.297 1.00 10.00 N ATOM 467 CA TYR A 30 6.450 -6.481 -16.252 1.00 10.00 C ATOM 468 C TYR A 30 7.521 -7.504 -15.886 1.00 10.00 C ATOM 469 O TYR A 30 8.712 -7.181 -15.865 1.00 10.00 O ATOM 470 CB TYR A 30 6.612 -5.957 -17.683 1.00 10.00 C ATOM 471 CG TYR A 30 6.300 -6.993 -18.745 1.00 10.00 C ATOM 472 CD1 TYR A 30 4.960 -7.305 -19.044 1.00 10.00 C ATOM 473 CD2 TYR A 30 7.338 -7.634 -19.448 1.00 10.00 C ATOM 474 CE1 TYR A 30 4.650 -8.222 -20.062 1.00 10.00 C ATOM 475 CE2 TYR A 30 7.037 -8.556 -20.466 1.00 10.00 C ATOM 476 CZ TYR A 30 5.691 -8.843 -20.789 1.00 10.00 C ATOM 477 OH TYR A 30 5.414 -9.712 -21.802 1.00 10.00 O ATOM 0 H TYR A 30 7.224 -4.665 -15.566 1.00 10.00 H new ATOM 0 HA TYR A 30 5.468 -6.953 -16.209 1.00 10.00 H new ATOM 0 HB2 TYR A 30 5.958 -5.097 -17.823 1.00 10.00 H new ATOM 0 HB3 TYR A 30 7.635 -5.605 -17.819 1.00 10.00 H new ATOM 0 HD1 TYR A 30 4.164 -6.835 -18.486 1.00 10.00 H new ATOM 0 HD2 TYR A 30 8.368 -7.417 -19.205 1.00 10.00 H new ATOM 0 HE1 TYR A 30 3.619 -8.452 -20.288 1.00 10.00 H new ATOM 0 HE2 TYR A 30 7.836 -9.046 -21.002 1.00 10.00 H new ATOM 0 HH TYR A 30 6.252 -10.041 -22.189 1.00 10.00 H new ATOM 487 N ASP A 31 7.107 -8.724 -15.551 1.00 10.00 N ATOM 488 CA ASP A 31 8.006 -9.806 -15.179 1.00 10.00 C ATOM 489 C ASP A 31 8.435 -10.537 -16.445 1.00 10.00 C ATOM 490 O ASP A 31 7.859 -11.562 -16.817 1.00 10.00 O ATOM 491 CB ASP A 31 7.356 -10.756 -14.167 1.00 10.00 C ATOM 492 CG ASP A 31 8.307 -11.901 -13.778 1.00 10.00 C ATOM 493 OD1 ASP A 31 9.548 -11.697 -13.787 1.00 10.00 O ATOM 494 OD2 ASP A 31 7.827 -12.990 -13.411 1.00 10.00 O ATOM 0 H ASP A 31 6.122 -8.989 -15.531 1.00 10.00 H new ATOM 0 HA ASP A 31 8.886 -9.394 -14.685 1.00 10.00 H new ATOM 0 HB2 ASP A 31 7.071 -10.199 -13.274 1.00 10.00 H new ATOM 0 HB3 ASP A 31 6.441 -11.170 -14.590 1.00 10.00 H new ATOM 499 N SER A 32 9.410 -9.971 -17.157 1.00 10.00 N ATOM 500 CA SER A 32 9.896 -10.458 -18.444 1.00 10.00 C ATOM 501 C SER A 32 10.300 -11.942 -18.424 1.00 10.00 C ATOM 502 O SER A 32 10.204 -12.611 -19.453 1.00 10.00 O ATOM 503 CB SER A 32 11.078 -9.584 -18.888 1.00 10.00 C ATOM 504 OG SER A 32 10.793 -8.205 -18.700 1.00 10.00 O ATOM 0 H SER A 32 9.898 -9.133 -16.841 1.00 10.00 H new ATOM 0 HA SER A 32 9.074 -10.385 -19.156 1.00 10.00 H new ATOM 0 HB2 SER A 32 11.968 -9.855 -18.321 1.00 10.00 H new ATOM 0 HB3 SER A 32 11.300 -9.773 -19.938 1.00 10.00 H new ATOM 0 HG SER A 32 11.562 -7.670 -18.989 1.00 10.00 H new ATOM 510 N SER A 33 10.698 -12.476 -17.264 1.00 10.00 N ATOM 511 CA SER A 33 11.041 -13.882 -17.077 1.00 10.00 C ATOM 512 C SER A 33 9.851 -14.830 -17.325 1.00 10.00 C ATOM 513 O SER A 33 10.069 -16.007 -17.618 1.00 10.00 O ATOM 514 CB SER A 33 11.595 -14.071 -15.659 1.00 10.00 C ATOM 515 OG SER A 33 12.602 -13.107 -15.380 1.00 10.00 O ATOM 0 H SER A 33 10.791 -11.925 -16.411 1.00 10.00 H new ATOM 0 HA SER A 33 11.795 -14.145 -17.819 1.00 10.00 H new ATOM 0 HB2 SER A 33 10.787 -13.981 -14.933 1.00 10.00 H new ATOM 0 HB3 SER A 33 12.007 -15.075 -15.555 1.00 10.00 H new ATOM 0 HG SER A 33 12.942 -13.243 -14.471 1.00 10.00 H new ATOM 521 N LYS A 34 8.608 -14.333 -17.245 1.00 10.00 N ATOM 522 CA LYS A 34 7.384 -15.098 -17.509 1.00 10.00 C ATOM 523 C LYS A 34 6.488 -14.411 -18.545 1.00 10.00 C ATOM 524 O LYS A 34 5.582 -15.054 -19.075 1.00 10.00 O ATOM 525 CB LYS A 34 6.622 -15.339 -16.196 1.00 10.00 C ATOM 526 CG LYS A 34 7.363 -16.307 -15.260 1.00 10.00 C ATOM 527 CD LYS A 34 6.531 -16.601 -14.007 1.00 10.00 C ATOM 528 CE LYS A 34 7.262 -17.603 -13.103 1.00 10.00 C ATOM 529 NZ LYS A 34 6.477 -17.936 -11.889 1.00 10.00 N ATOM 0 H LYS A 34 8.423 -13.363 -16.988 1.00 10.00 H new ATOM 0 HA LYS A 34 7.675 -16.059 -17.932 1.00 10.00 H new ATOM 0 HB2 LYS A 34 6.472 -14.388 -15.686 1.00 10.00 H new ATOM 0 HB3 LYS A 34 5.634 -15.740 -16.421 1.00 10.00 H new ATOM 0 HG2 LYS A 34 7.576 -17.237 -15.787 1.00 10.00 H new ATOM 0 HG3 LYS A 34 8.322 -15.878 -14.972 1.00 10.00 H new ATOM 0 HD2 LYS A 34 6.346 -15.676 -13.460 1.00 10.00 H new ATOM 0 HD3 LYS A 34 5.559 -17.002 -14.294 1.00 10.00 H new ATOM 0 HE2 LYS A 34 7.465 -18.515 -13.664 1.00 10.00 H new ATOM 0 HE3 LYS A 34 8.226 -17.188 -12.808 1.00 10.00 H new ATOM 0 HZ1 LYS A 34 7.008 -18.615 -11.308 1.00 10.00 H new ATOM 0 HZ2 LYS A 34 6.304 -17.070 -11.339 1.00 10.00 H new ATOM 0 HZ3 LYS A 34 5.567 -18.356 -12.168 1.00 10.00 H new ATOM 543 N GLY A 35 6.755 -13.147 -18.884 1.00 10.00 N ATOM 544 CA GLY A 35 6.083 -12.449 -19.968 1.00 10.00 C ATOM 545 C GLY A 35 4.667 -12.030 -19.579 1.00 10.00 C ATOM 546 O GLY A 35 3.745 -12.184 -20.382 1.00 10.00 O ATOM 0 H GLY A 35 7.453 -12.579 -18.404 1.00 10.00 H new ATOM 0 HA2 GLY A 35 6.660 -11.567 -20.246 1.00 10.00 H new ATOM 0 HA3 GLY A 35 6.043 -13.093 -20.846 1.00 10.00 H new ATOM 550 N TYR A 36 4.476 -11.531 -18.353 1.00 10.00 N ATOM 551 CA TYR A 36 3.207 -10.967 -17.901 1.00 10.00 C ATOM 552 C TYR A 36 3.449 -9.812 -16.927 1.00 10.00 C ATOM 553 O TYR A 36 4.563 -9.641 -16.427 1.00 10.00 O ATOM 554 CB TYR A 36 2.275 -12.059 -17.335 1.00 10.00 C ATOM 555 CG TYR A 36 2.680 -12.932 -16.148 1.00 10.00 C ATOM 556 CD1 TYR A 36 3.868 -12.748 -15.410 1.00 10.00 C ATOM 557 CD2 TYR A 36 1.796 -13.963 -15.772 1.00 10.00 C ATOM 558 CE1 TYR A 36 4.163 -13.576 -14.313 1.00 10.00 C ATOM 559 CE2 TYR A 36 2.089 -14.806 -14.685 1.00 10.00 C ATOM 560 CZ TYR A 36 3.279 -14.616 -13.949 1.00 10.00 C ATOM 561 OH TYR A 36 3.580 -15.420 -12.890 1.00 10.00 O ATOM 0 H TYR A 36 5.207 -11.509 -17.642 1.00 10.00 H new ATOM 0 HA TYR A 36 2.683 -10.547 -18.760 1.00 10.00 H new ATOM 0 HB2 TYR A 36 1.343 -11.565 -17.059 1.00 10.00 H new ATOM 0 HB3 TYR A 36 2.046 -12.735 -18.159 1.00 10.00 H new ATOM 0 HD1 TYR A 36 4.557 -11.965 -15.690 1.00 10.00 H new ATOM 0 HD2 TYR A 36 0.881 -14.108 -16.326 1.00 10.00 H new ATOM 0 HE1 TYR A 36 5.069 -13.416 -13.747 1.00 10.00 H new ATOM 0 HE2 TYR A 36 1.405 -15.597 -14.414 1.00 10.00 H new ATOM 0 HH TYR A 36 2.869 -16.084 -12.771 1.00 10.00 H new ATOM 571 N TRP A 37 2.422 -9.001 -16.666 1.00 10.00 N ATOM 572 CA TRP A 37 2.500 -7.984 -15.630 1.00 10.00 C ATOM 573 C TRP A 37 2.279 -8.644 -14.275 1.00 10.00 C ATOM 574 O TRP A 37 1.528 -9.615 -14.151 1.00 10.00 O ATOM 575 CB TRP A 37 1.476 -6.874 -15.881 1.00 10.00 C ATOM 576 CG TRP A 37 1.859 -5.917 -16.967 1.00 10.00 C ATOM 577 CD1 TRP A 37 1.575 -6.046 -18.280 1.00 10.00 C ATOM 578 CD2 TRP A 37 2.630 -4.682 -16.854 1.00 10.00 C ATOM 579 NE1 TRP A 37 2.112 -4.990 -18.985 1.00 10.00 N ATOM 580 CE2 TRP A 37 2.794 -4.126 -18.156 1.00 10.00 C ATOM 581 CE3 TRP A 37 3.222 -3.985 -15.781 1.00 10.00 C ATOM 582 CZ2 TRP A 37 3.525 -2.950 -18.377 1.00 10.00 C ATOM 583 CZ3 TRP A 37 3.968 -2.812 -15.993 1.00 10.00 C ATOM 584 CH2 TRP A 37 4.123 -2.295 -17.289 1.00 10.00 C ATOM 0 H TRP A 37 1.530 -9.033 -17.160 1.00 10.00 H new ATOM 0 HA TRP A 37 3.486 -7.520 -15.645 1.00 10.00 H new ATOM 0 HB2 TRP A 37 0.519 -7.329 -16.135 1.00 10.00 H new ATOM 0 HB3 TRP A 37 1.328 -6.316 -14.956 1.00 10.00 H new ATOM 0 HD1 TRP A 37 1.010 -6.857 -18.715 1.00 10.00 H new ATOM 0 HE1 TRP A 37 2.017 -4.864 -19.993 1.00 10.00 H new ATOM 0 HE3 TRP A 37 3.100 -4.360 -14.775 1.00 10.00 H new ATOM 0 HZ2 TRP A 37 3.627 -2.552 -19.376 1.00 10.00 H new ATOM 0 HZ3 TRP A 37 4.424 -2.306 -15.155 1.00 10.00 H new ATOM 0 HH2 TRP A 37 4.700 -1.396 -17.448 1.00 10.00 H new ATOM 595 N VAL A 38 2.905 -8.072 -13.254 1.00 10.00 N ATOM 596 CA VAL A 38 2.827 -8.478 -11.864 1.00 10.00 C ATOM 597 C VAL A 38 2.664 -7.184 -11.067 1.00 10.00 C ATOM 598 O VAL A 38 3.173 -6.135 -11.480 1.00 10.00 O ATOM 599 CB VAL A 38 4.107 -9.259 -11.487 1.00 10.00 C ATOM 600 CG1 VAL A 38 4.154 -9.610 -9.990 1.00 10.00 C ATOM 601 CG2 VAL A 38 4.242 -10.552 -12.311 1.00 10.00 C ATOM 0 H VAL A 38 3.515 -7.266 -13.386 1.00 10.00 H new ATOM 0 HA VAL A 38 1.992 -9.147 -11.656 1.00 10.00 H new ATOM 0 HB VAL A 38 4.942 -8.596 -11.715 1.00 10.00 H new ATOM 0 HG11 VAL A 38 5.071 -10.158 -9.773 1.00 10.00 H new ATOM 0 HG12 VAL A 38 4.131 -8.693 -9.400 1.00 10.00 H new ATOM 0 HG13 VAL A 38 3.293 -10.228 -9.734 1.00 10.00 H new ATOM 0 HG21 VAL A 38 5.153 -11.076 -12.020 1.00 10.00 H new ATOM 0 HG22 VAL A 38 3.380 -11.193 -12.126 1.00 10.00 H new ATOM 0 HG23 VAL A 38 4.289 -10.304 -13.371 1.00 10.00 H new ATOM 611 N GLY A 39 1.972 -7.223 -9.929 1.00 10.00 N ATOM 612 CA GLY A 39 1.847 -6.047 -9.091 1.00 10.00 C ATOM 613 C GLY A 39 1.384 -6.364 -7.681 1.00 10.00 C ATOM 614 O GLY A 39 0.885 -7.456 -7.389 1.00 10.00 O ATOM 0 H GLY A 39 1.496 -8.052 -9.574 1.00 10.00 H new ATOM 0 HA2 GLY A 39 2.810 -5.538 -9.045 1.00 10.00 H new ATOM 0 HA3 GLY A 39 1.142 -5.354 -9.551 1.00 10.00 H new ATOM 618 N ILE A 40 1.547 -5.355 -6.829 1.00 10.00 N ATOM 619 CA ILE A 40 1.033 -5.276 -5.477 1.00 10.00 C ATOM 620 C ILE A 40 -0.021 -4.192 -5.617 1.00 10.00 C ATOM 621 O ILE A 40 0.296 -3.085 -6.060 1.00 10.00 O ATOM 622 CB ILE A 40 2.141 -4.871 -4.470 1.00 10.00 C ATOM 623 CG1 ILE A 40 3.377 -5.797 -4.552 1.00 10.00 C ATOM 624 CG2 ILE A 40 1.555 -4.848 -3.046 1.00 10.00 C ATOM 625 CD1 ILE A 40 4.546 -5.355 -3.661 1.00 10.00 C ATOM 0 H ILE A 40 2.076 -4.522 -7.087 1.00 10.00 H new ATOM 0 HA ILE A 40 0.648 -6.220 -5.091 1.00 10.00 H new ATOM 0 HB ILE A 40 2.490 -3.873 -4.733 1.00 10.00 H new ATOM 0 HG12 ILE A 40 3.081 -6.808 -4.271 1.00 10.00 H new ATOM 0 HG13 ILE A 40 3.718 -5.841 -5.586 1.00 10.00 H new ATOM 0 HG21 ILE A 40 2.333 -4.564 -2.337 1.00 10.00 H new ATOM 0 HG22 ILE A 40 0.740 -4.126 -3.000 1.00 10.00 H new ATOM 0 HG23 ILE A 40 1.177 -5.838 -2.792 1.00 10.00 H new ATOM 0 HD11 ILE A 40 5.374 -6.054 -3.774 1.00 10.00 H new ATOM 0 HD12 ILE A 40 4.871 -4.357 -3.956 1.00 10.00 H new ATOM 0 HD13 ILE A 40 4.224 -5.339 -2.620 1.00 10.00 H new ATOM 637 N TYR A 41 -1.277 -4.502 -5.325 1.00 10.00 N ATOM 638 CA TYR A 41 -2.371 -3.673 -5.788 1.00 10.00 C ATOM 639 C TYR A 41 -3.454 -3.690 -4.732 1.00 10.00 C ATOM 640 O TYR A 41 -3.782 -4.746 -4.207 1.00 10.00 O ATOM 641 CB TYR A 41 -2.883 -4.235 -7.131 1.00 10.00 C ATOM 642 CG TYR A 41 -2.840 -3.247 -8.280 1.00 10.00 C ATOM 643 CD1 TYR A 41 -3.558 -2.043 -8.188 1.00 10.00 C ATOM 644 CD2 TYR A 41 -2.124 -3.545 -9.455 1.00 10.00 C ATOM 645 CE1 TYR A 41 -3.594 -1.156 -9.276 1.00 10.00 C ATOM 646 CE2 TYR A 41 -2.165 -2.668 -10.552 1.00 10.00 C ATOM 647 CZ TYR A 41 -2.908 -1.472 -10.467 1.00 10.00 C ATOM 648 OH TYR A 41 -2.922 -0.594 -11.504 1.00 10.00 O ATOM 0 H TYR A 41 -1.558 -5.314 -4.775 1.00 10.00 H new ATOM 0 HA TYR A 41 -2.053 -2.643 -5.948 1.00 10.00 H new ATOM 0 HB2 TYR A 41 -2.287 -5.108 -7.396 1.00 10.00 H new ATOM 0 HB3 TYR A 41 -3.910 -4.577 -7.000 1.00 10.00 H new ATOM 0 HD1 TYR A 41 -4.084 -1.799 -7.277 1.00 10.00 H new ATOM 0 HD2 TYR A 41 -1.541 -4.452 -9.513 1.00 10.00 H new ATOM 0 HE1 TYR A 41 -4.147 -0.232 -9.201 1.00 10.00 H new ATOM 0 HE2 TYR A 41 -1.629 -2.909 -11.458 1.00 10.00 H new ATOM 0 HH TYR A 41 -2.211 0.069 -11.381 1.00 10.00 H new ATOM 658 N GLU A 42 -4.074 -2.547 -4.461 1.00 10.00 N ATOM 659 CA GLU A 42 -5.260 -2.472 -3.626 1.00 10.00 C ATOM 660 C GLU A 42 -6.433 -2.073 -4.525 1.00 10.00 C ATOM 661 O GLU A 42 -7.286 -1.322 -4.085 1.00 10.00 O ATOM 662 CB GLU A 42 -4.993 -1.530 -2.428 1.00 10.00 C ATOM 663 CG GLU A 42 -6.037 -1.674 -1.308 1.00 10.00 C ATOM 664 CD GLU A 42 -5.548 -1.098 0.028 1.00 10.00 C ATOM 665 OE1 GLU A 42 -5.251 0.114 0.120 1.00 10.00 O ATOM 666 OE2 GLU A 42 -5.500 -1.865 1.021 1.00 10.00 O ATOM 0 H GLU A 42 -3.764 -1.643 -4.818 1.00 10.00 H new ATOM 0 HA GLU A 42 -5.521 -3.428 -3.172 1.00 10.00 H new ATOM 0 HB2 GLU A 42 -4.002 -1.737 -2.023 1.00 10.00 H new ATOM 0 HB3 GLU A 42 -4.984 -0.498 -2.779 1.00 10.00 H new ATOM 0 HG2 GLU A 42 -6.955 -1.167 -1.604 1.00 10.00 H new ATOM 0 HG3 GLU A 42 -6.282 -2.728 -1.178 1.00 10.00 H new ATOM 673 N VAL A 43 -6.484 -2.530 -5.787 1.00 10.00 N ATOM 674 CA VAL A 43 -7.679 -2.409 -6.633 1.00 10.00 C ATOM 675 C VAL A 43 -7.727 -3.492 -7.718 1.00 10.00 C ATOM 676 O VAL A 43 -8.797 -4.072 -7.925 1.00 10.00 O ATOM 677 CB VAL A 43 -7.829 -0.978 -7.219 1.00 10.00 C ATOM 678 CG1 VAL A 43 -6.632 -0.455 -8.016 1.00 10.00 C ATOM 679 CG2 VAL A 43 -9.084 -0.837 -8.086 1.00 10.00 C ATOM 0 H VAL A 43 -5.700 -2.992 -6.247 1.00 10.00 H new ATOM 0 HA VAL A 43 -8.544 -2.576 -5.991 1.00 10.00 H new ATOM 0 HB VAL A 43 -7.904 -0.362 -6.323 1.00 10.00 H new ATOM 0 HG11 VAL A 43 -6.847 0.551 -8.377 1.00 10.00 H new ATOM 0 HG12 VAL A 43 -5.751 -0.430 -7.375 1.00 10.00 H new ATOM 0 HG13 VAL A 43 -6.445 -1.113 -8.865 1.00 10.00 H new ATOM 0 HG21 VAL A 43 -9.146 0.180 -8.473 1.00 10.00 H new ATOM 0 HG22 VAL A 43 -9.032 -1.540 -8.918 1.00 10.00 H new ATOM 0 HG23 VAL A 43 -9.968 -1.051 -7.485 1.00 10.00 H new ATOM 689 N TRP A 44 -6.616 -3.773 -8.414 1.00 10.00 N ATOM 690 CA TRP A 44 -6.651 -4.671 -9.566 1.00 10.00 C ATOM 691 C TRP A 44 -7.000 -6.102 -9.132 1.00 10.00 C ATOM 692 O TRP A 44 -6.736 -6.507 -7.996 1.00 10.00 O ATOM 693 CB TRP A 44 -5.333 -4.601 -10.353 1.00 10.00 C ATOM 694 CG TRP A 44 -5.329 -5.289 -11.687 1.00 10.00 C ATOM 695 CD1 TRP A 44 -6.361 -5.336 -12.558 1.00 10.00 C ATOM 696 CD2 TRP A 44 -4.241 -6.010 -12.346 1.00 10.00 C ATOM 697 NE1 TRP A 44 -6.027 -6.102 -13.649 1.00 10.00 N ATOM 698 CE2 TRP A 44 -4.721 -6.537 -13.583 1.00 10.00 C ATOM 699 CE3 TRP A 44 -2.892 -6.273 -12.022 1.00 10.00 C ATOM 700 CZ2 TRP A 44 -3.912 -7.311 -14.428 1.00 10.00 C ATOM 701 CZ3 TRP A 44 -2.067 -7.034 -12.869 1.00 10.00 C ATOM 702 CH2 TRP A 44 -2.576 -7.559 -14.069 1.00 10.00 C ATOM 0 H TRP A 44 -5.694 -3.394 -8.199 1.00 10.00 H new ATOM 0 HA TRP A 44 -7.441 -4.343 -10.241 1.00 10.00 H new ATOM 0 HB2 TRP A 44 -5.079 -3.552 -10.506 1.00 10.00 H new ATOM 0 HB3 TRP A 44 -4.543 -5.034 -9.740 1.00 10.00 H new ATOM 0 HD1 TRP A 44 -7.311 -4.843 -12.417 1.00 10.00 H new ATOM 0 HE1 TRP A 44 -6.666 -6.321 -14.413 1.00 10.00 H new ATOM 0 HE3 TRP A 44 -2.484 -5.880 -11.102 1.00 10.00 H new ATOM 0 HZ2 TRP A 44 -4.312 -7.713 -15.347 1.00 10.00 H new ATOM 0 HZ3 TRP A 44 -1.038 -7.216 -12.596 1.00 10.00 H new ATOM 0 HH2 TRP A 44 -1.943 -8.151 -14.713 1.00 10.00 H new