USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 496 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 52 LYS NZ :NH3+ 166:sc= 1.02 (180deg=0.768) USER MOD Set 1.2: A 53 GLN : amide:sc= -9.4! C(o=-8.4!,f=-4.1!) USER MOD Set 2.1: A 24 THR OG1 : rot 76:sc= 1.25 USER MOD Set 2.2: A 40 HIS : no HE2:sc= 0.617 K(o=2.2,f=-7.1!) USER MOD Set 2.3: A 46 SER OG : rot -111:sc= 0.362 USER MOD Single : A 10 TYR OH : rot -174:sc= 0.552 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0443 USER MOD Single : A 16 HIS : no HD1:sc= -2.85 K(o=-2.8,f=-5.9!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -6.57! K(o=-6.6!,f=-2.8) USER MOD Single : A 29 ASN : amide:sc= -1.9! K(o=-1.9!,f=-0.89) USER MOD Single : A 35 ASN : amide:sc= -0.0437 X(o=-0.044,f=-0.28) USER MOD Single : A 41 THR OG1 : rot 180:sc=-0.00889 USER MOD Single : A 42 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000224) USER MOD Single : A 43 LYS NZ :NH3+ -170:sc= -0.0138 (180deg=-0.154) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= -8.07! C(o=-8.1!,f=-7.2!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.0669 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot 83:sc= 1.13 USER MOD ----------------------------------------------------------------- ATOM 70 N CYS A 6 9.564 -2.727 4.440 1.00 0.00 N ATOM 71 CA CYS A 6 8.787 -3.748 3.770 1.00 0.00 C ATOM 72 C CYS A 6 8.468 -4.954 4.652 1.00 0.00 C ATOM 73 O CYS A 6 9.293 -5.409 5.445 1.00 0.00 O ATOM 74 CB CYS A 6 9.593 -4.229 2.567 1.00 0.00 C ATOM 75 SG CYS A 6 11.253 -4.873 2.978 1.00 0.00 S ATOM 0 HA CYS A 6 7.832 -3.303 3.489 1.00 0.00 H new ATOM 0 HB2 CYS A 6 9.030 -5.010 2.057 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.701 -3.403 1.864 1.00 0.00 H new ATOM 80 N CYS A 7 7.259 -5.467 4.476 1.00 0.00 N ATOM 81 CA CYS A 7 6.810 -6.649 5.186 1.00 0.00 C ATOM 82 C CYS A 7 7.682 -7.847 4.838 1.00 0.00 C ATOM 83 O CYS A 7 7.859 -8.177 3.665 1.00 0.00 O ATOM 84 CB CYS A 7 5.358 -6.940 4.833 1.00 0.00 C ATOM 85 SG CYS A 7 4.631 -8.314 5.775 1.00 0.00 S ATOM 0 H CYS A 7 6.566 -5.075 3.839 1.00 0.00 H new ATOM 0 HA CYS A 7 6.890 -6.465 6.257 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.766 -6.041 5.005 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.292 -7.167 3.769 1.00 0.00 H new ATOM 90 N LEU A 8 8.216 -8.494 5.868 1.00 0.00 N ATOM 91 CA LEU A 8 9.135 -9.614 5.695 1.00 0.00 C ATOM 92 C LEU A 8 8.459 -10.809 5.016 1.00 0.00 C ATOM 93 O LEU A 8 9.130 -11.630 4.391 1.00 0.00 O ATOM 94 CB LEU A 8 9.731 -10.055 7.045 1.00 0.00 C ATOM 95 CG LEU A 8 8.779 -10.786 8.003 1.00 0.00 C ATOM 96 CD1 LEU A 8 9.572 -11.605 9.009 1.00 0.00 C ATOM 97 CD2 LEU A 8 7.864 -9.813 8.736 1.00 0.00 C ATOM 0 H LEU A 8 8.026 -8.259 6.842 1.00 0.00 H new ATOM 0 HA LEU A 8 9.938 -9.263 5.047 1.00 0.00 H new ATOM 0 HB2 LEU A 8 10.583 -10.706 6.847 1.00 0.00 H new ATOM 0 HB3 LEU A 8 10.116 -9.171 7.554 1.00 0.00 H new ATOM 0 HG LEU A 8 8.155 -11.450 7.405 1.00 0.00 H new ATOM 0 HD11 LEU A 8 8.885 -12.118 9.682 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.180 -12.340 8.481 1.00 0.00 H new ATOM 0 HD13 LEU A 8 10.220 -10.945 9.586 1.00 0.00 H new ATOM 0 HD21 LEU A 8 7.205 -10.367 9.405 1.00 0.00 H new ATOM 0 HD22 LEU A 8 8.466 -9.114 9.317 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.265 -9.261 8.012 1.00 0.00 H new ATOM 109 N GLY A 9 7.141 -10.907 5.140 1.00 0.00 N ATOM 110 CA GLY A 9 6.434 -12.025 4.551 1.00 0.00 C ATOM 111 C GLY A 9 5.063 -11.640 4.038 1.00 0.00 C ATOM 112 O GLY A 9 4.231 -11.144 4.796 1.00 0.00 O ATOM 0 H GLY A 9 6.553 -10.236 5.635 1.00 0.00 H new ATOM 0 HA2 GLY A 9 7.024 -12.432 3.730 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.331 -12.817 5.293 1.00 0.00 H new ATOM 116 N TYR A 10 4.825 -11.871 2.755 1.00 0.00 N ATOM 117 CA TYR A 10 3.543 -11.538 2.145 1.00 0.00 C ATOM 118 C TYR A 10 2.506 -12.602 2.480 1.00 0.00 C ATOM 119 O TYR A 10 2.780 -13.567 3.196 1.00 0.00 O ATOM 120 CB TYR A 10 3.640 -11.435 0.614 1.00 0.00 C ATOM 121 CG TYR A 10 4.647 -10.450 0.069 1.00 0.00 C ATOM 122 CD1 TYR A 10 6.005 -10.624 0.290 1.00 0.00 C ATOM 123 CD2 TYR A 10 4.239 -9.361 -0.700 1.00 0.00 C ATOM 124 CE1 TYR A 10 6.932 -9.743 -0.223 1.00 0.00 C ATOM 125 CE2 TYR A 10 5.163 -8.477 -1.222 1.00 0.00 C ATOM 126 CZ TYR A 10 6.509 -8.673 -0.981 1.00 0.00 C ATOM 127 OH TYR A 10 7.435 -7.794 -1.499 1.00 0.00 O ATOM 0 H TYR A 10 5.502 -12.287 2.115 1.00 0.00 H new ATOM 0 HA TYR A 10 3.248 -10.569 2.548 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.880 -12.422 0.220 1.00 0.00 H new ATOM 0 HB3 TYR A 10 2.657 -11.168 0.227 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.343 -11.466 0.876 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.187 -9.207 -0.890 1.00 0.00 H new ATOM 0 HE1 TYR A 10 7.985 -9.890 -0.032 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.835 -7.637 -1.816 1.00 0.00 H new ATOM 0 HH TYR A 10 6.971 -7.045 -1.928 1.00 0.00 H new ATOM 137 N THR A 11 1.314 -12.412 1.947 1.00 0.00 N ATOM 138 CA THR A 11 0.243 -13.380 2.077 1.00 0.00 C ATOM 139 C THR A 11 0.033 -14.079 0.728 1.00 0.00 C ATOM 140 O THR A 11 0.885 -13.984 -0.147 1.00 0.00 O ATOM 141 CB THR A 11 -1.053 -12.669 2.524 1.00 0.00 C ATOM 142 OG1 THR A 11 -2.064 -13.622 2.879 1.00 0.00 O ATOM 143 CG2 THR A 11 -1.576 -11.758 1.424 1.00 0.00 C ATOM 0 H THR A 11 1.061 -11.581 1.411 1.00 0.00 H new ATOM 0 HA THR A 11 0.505 -14.124 2.829 1.00 0.00 H new ATOM 0 HB THR A 11 -0.813 -12.067 3.400 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.875 -13.149 3.160 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.489 -11.268 1.761 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.825 -11.004 1.188 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.789 -12.349 0.533 1.00 0.00 H new ATOM 151 N ASP A 12 -1.076 -14.789 0.575 1.00 0.00 N ATOM 152 CA ASP A 12 -1.490 -15.323 -0.721 1.00 0.00 C ATOM 153 C ASP A 12 -2.978 -15.633 -0.652 1.00 0.00 C ATOM 154 O ASP A 12 -3.388 -16.762 -0.389 1.00 0.00 O ATOM 155 CB ASP A 12 -0.694 -16.575 -1.109 1.00 0.00 C ATOM 156 CG ASP A 12 -0.673 -16.802 -2.611 1.00 0.00 C ATOM 157 OD1 ASP A 12 -1.407 -16.101 -3.341 1.00 0.00 O ATOM 158 OD2 ASP A 12 0.096 -17.673 -3.077 1.00 0.00 O ATOM 0 H ASP A 12 -1.713 -15.012 1.340 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.290 -14.579 -1.492 1.00 0.00 H new ATOM 0 HB2 ASP A 12 0.329 -16.480 -0.744 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.129 -17.446 -0.618 1.00 0.00 H new ATOM 163 N ARG A 13 -3.782 -14.596 -0.830 1.00 0.00 N ATOM 164 CA ARG A 13 -5.210 -14.678 -0.561 1.00 0.00 C ATOM 165 C ARG A 13 -6.041 -14.126 -1.689 1.00 0.00 C ATOM 166 O ARG A 13 -5.541 -13.800 -2.759 1.00 0.00 O ATOM 167 CB ARG A 13 -5.552 -13.865 0.683 1.00 0.00 C ATOM 168 CG ARG A 13 -5.060 -14.472 1.986 1.00 0.00 C ATOM 169 CD ARG A 13 -5.859 -15.712 2.345 1.00 0.00 C ATOM 170 NE ARG A 13 -7.290 -15.415 2.475 1.00 0.00 N ATOM 171 CZ ARG A 13 -8.224 -16.326 2.753 1.00 0.00 C ATOM 172 NH1 ARG A 13 -7.887 -17.598 2.935 1.00 0.00 N ATOM 173 NH2 ARG A 13 -9.497 -15.966 2.840 1.00 0.00 N ATOM 0 H ARG A 13 -3.468 -13.684 -1.161 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.437 -15.736 -0.430 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.126 -12.867 0.578 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.634 -13.746 0.738 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.005 -14.729 1.896 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.142 -13.738 2.787 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.713 -16.474 1.579 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.487 -16.127 3.282 1.00 0.00 H new ATOM 0 HE ARG A 13 -7.590 -14.449 2.344 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.910 -17.882 2.862 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.605 -18.290 3.147 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -9.763 -14.992 2.694 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -10.211 -16.663 3.053 1.00 0.00 H new ATOM 187 N ILE A 14 -7.331 -14.073 -1.419 1.00 0.00 N ATOM 188 CA ILE A 14 -8.260 -13.234 -2.136 1.00 0.00 C ATOM 189 C ILE A 14 -9.023 -12.390 -1.107 1.00 0.00 C ATOM 190 O ILE A 14 -10.054 -12.813 -0.592 1.00 0.00 O ATOM 191 CB ILE A 14 -9.256 -14.070 -2.988 1.00 0.00 C ATOM 192 CG1 ILE A 14 -8.549 -14.726 -4.175 1.00 0.00 C ATOM 193 CG2 ILE A 14 -10.418 -13.217 -3.483 1.00 0.00 C ATOM 194 CD1 ILE A 14 -8.334 -13.791 -5.341 1.00 0.00 C ATOM 0 H ILE A 14 -7.767 -14.624 -0.680 1.00 0.00 H new ATOM 0 HA ILE A 14 -7.708 -12.598 -2.828 1.00 0.00 H new ATOM 0 HB ILE A 14 -9.654 -14.852 -2.341 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -7.584 -15.110 -3.845 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -9.136 -15.582 -4.509 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -11.095 -13.833 -4.075 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -10.956 -12.804 -2.629 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.035 -12.403 -4.099 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -7.828 -14.324 -6.146 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -9.297 -13.426 -5.697 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -7.721 -12.947 -5.023 1.00 0.00 H new ATOM 206 N LEU A 15 -8.463 -11.247 -0.724 1.00 0.00 N ATOM 207 CA LEU A 15 -9.184 -10.327 0.148 1.00 0.00 C ATOM 208 C LEU A 15 -9.952 -9.348 -0.711 1.00 0.00 C ATOM 209 O LEU A 15 -9.781 -9.318 -1.921 1.00 0.00 O ATOM 210 CB LEU A 15 -8.272 -9.548 1.108 1.00 0.00 C ATOM 211 CG LEU A 15 -7.570 -10.362 2.204 1.00 0.00 C ATOM 212 CD1 LEU A 15 -8.473 -11.468 2.729 1.00 0.00 C ATOM 213 CD2 LEU A 15 -6.251 -10.922 1.707 1.00 0.00 C ATOM 0 H LEU A 15 -7.530 -10.939 -0.997 1.00 0.00 H new ATOM 0 HA LEU A 15 -9.849 -10.927 0.769 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.508 -9.043 0.517 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.868 -8.772 1.589 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.354 -9.688 3.033 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.950 -12.028 3.504 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -9.379 -11.030 3.147 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.738 -12.140 1.912 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.775 -11.494 2.504 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.431 -11.572 0.851 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.597 -10.103 1.409 1.00 0.00 H new ATOM 225 N HIS A 16 -10.819 -8.573 -0.105 1.00 0.00 N ATOM 226 CA HIS A 16 -11.667 -7.680 -0.865 1.00 0.00 C ATOM 227 C HIS A 16 -11.714 -6.301 -0.261 1.00 0.00 C ATOM 228 O HIS A 16 -11.280 -6.098 0.873 1.00 0.00 O ATOM 229 CB HIS A 16 -13.082 -8.222 -0.915 1.00 0.00 C ATOM 230 CG HIS A 16 -13.228 -9.506 -1.639 1.00 0.00 C ATOM 231 ND1 HIS A 16 -14.322 -10.298 -1.474 1.00 0.00 N ATOM 232 CD2 HIS A 16 -12.446 -10.115 -2.558 1.00 0.00 C ATOM 233 CE1 HIS A 16 -14.230 -11.331 -2.260 1.00 0.00 C ATOM 234 NE2 HIS A 16 -13.103 -11.257 -2.939 1.00 0.00 N ATOM 0 H HIS A 16 -10.957 -8.541 0.905 1.00 0.00 H new ATOM 0 HA HIS A 16 -11.242 -7.614 -1.867 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -13.443 -8.353 0.105 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -13.725 -7.479 -1.387 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -11.490 -9.769 -2.922 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -14.960 -12.122 -2.343 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -12.776 -11.933 -3.629 1.00 0.00 H new ATOM 243 N PRO A 17 -12.305 -5.345 -0.995 1.00 0.00 N ATOM 244 CA PRO A 17 -12.714 -4.068 -0.416 1.00 0.00 C ATOM 245 C PRO A 17 -13.645 -4.327 0.770 1.00 0.00 C ATOM 246 O PRO A 17 -13.733 -3.537 1.708 1.00 0.00 O ATOM 247 CB PRO A 17 -13.466 -3.370 -1.551 1.00 0.00 C ATOM 248 CG PRO A 17 -13.002 -4.033 -2.807 1.00 0.00 C ATOM 249 CD PRO A 17 -12.604 -5.437 -2.437 1.00 0.00 C ATOM 0 HA PRO A 17 -11.880 -3.471 -0.047 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -14.544 -3.473 -1.429 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -13.248 -2.302 -1.568 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -13.794 -4.040 -3.555 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -12.159 -3.494 -3.240 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -13.407 -6.147 -2.635 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -11.736 -5.771 -3.006 1.00 0.00 H new ATOM 257 N LYS A 18 -14.320 -5.479 0.689 1.00 0.00 N ATOM 258 CA LYS A 18 -15.143 -6.031 1.765 1.00 0.00 C ATOM 259 C LYS A 18 -14.437 -5.964 3.122 1.00 0.00 C ATOM 260 O LYS A 18 -15.065 -5.701 4.147 1.00 0.00 O ATOM 261 CB LYS A 18 -15.458 -7.509 1.457 1.00 0.00 C ATOM 262 CG LYS A 18 -16.375 -7.746 0.272 1.00 0.00 C ATOM 263 CD LYS A 18 -16.777 -9.210 0.202 1.00 0.00 C ATOM 264 CE LYS A 18 -17.518 -9.539 -1.079 1.00 0.00 C ATOM 265 NZ LYS A 18 -18.898 -8.997 -1.088 1.00 0.00 N ATOM 0 H LYS A 18 -14.307 -6.065 -0.146 1.00 0.00 H new ATOM 0 HA LYS A 18 -16.053 -5.434 1.819 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -14.519 -8.033 1.279 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -15.911 -7.958 2.341 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -17.264 -7.121 0.360 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -15.872 -7.455 -0.650 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -15.886 -9.834 0.275 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -17.407 -9.453 1.057 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -16.967 -9.136 -1.928 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -17.554 -10.621 -1.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -19.364 -9.248 -1.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -19.435 -9.401 -0.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -18.865 -7.962 -0.993 1.00 0.00 H new ATOM 279 N PHE A 19 -13.128 -6.207 3.125 1.00 0.00 N ATOM 280 CA PHE A 19 -12.399 -6.381 4.376 1.00 0.00 C ATOM 281 C PHE A 19 -11.322 -5.315 4.557 1.00 0.00 C ATOM 282 O PHE A 19 -10.587 -5.338 5.538 1.00 0.00 O ATOM 283 CB PHE A 19 -11.748 -7.769 4.416 1.00 0.00 C ATOM 284 CG PHE A 19 -12.649 -8.878 3.938 1.00 0.00 C ATOM 285 CD1 PHE A 19 -13.869 -9.118 4.549 1.00 0.00 C ATOM 286 CD2 PHE A 19 -12.279 -9.665 2.857 1.00 0.00 C ATOM 287 CE1 PHE A 19 -14.701 -10.126 4.094 1.00 0.00 C ATOM 288 CE2 PHE A 19 -13.107 -10.671 2.396 1.00 0.00 C ATOM 289 CZ PHE A 19 -14.320 -10.900 3.015 1.00 0.00 C ATOM 0 H PHE A 19 -12.557 -6.287 2.284 1.00 0.00 H new ATOM 0 HA PHE A 19 -13.118 -6.282 5.189 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -10.847 -7.755 3.802 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -11.434 -7.983 5.438 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -14.174 -8.512 5.389 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -11.332 -9.489 2.369 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -15.647 -10.307 4.582 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -12.806 -11.276 1.554 1.00 0.00 H new ATOM 0 HZ PHE A 19 -14.970 -11.684 2.656 1.00 0.00 H new ATOM 299 N ILE A 20 -11.235 -4.384 3.621 1.00 0.00 N ATOM 300 CA ILE A 20 -10.183 -3.376 3.650 1.00 0.00 C ATOM 301 C ILE A 20 -10.739 -2.014 4.062 1.00 0.00 C ATOM 302 O ILE A 20 -11.669 -1.495 3.439 1.00 0.00 O ATOM 303 CB ILE A 20 -9.473 -3.282 2.276 1.00 0.00 C ATOM 304 CG1 ILE A 20 -8.589 -4.515 2.064 1.00 0.00 C ATOM 305 CG2 ILE A 20 -8.645 -2.008 2.168 1.00 0.00 C ATOM 306 CD1 ILE A 20 -8.434 -4.912 0.620 1.00 0.00 C ATOM 0 H ILE A 20 -11.877 -4.304 2.833 1.00 0.00 H new ATOM 0 HA ILE A 20 -9.449 -3.681 4.395 1.00 0.00 H new ATOM 0 HB ILE A 20 -10.235 -3.248 1.497 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -7.603 -4.320 2.485 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -9.012 -5.353 2.618 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -8.159 -1.971 1.193 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -9.295 -1.141 2.282 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -7.887 -1.999 2.951 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -7.795 -5.792 0.551 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -9.413 -5.140 0.198 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -7.982 -4.091 0.063 1.00 0.00 H new ATOM 318 N VAL A 21 -10.182 -1.456 5.133 1.00 0.00 N ATOM 319 CA VAL A 21 -10.585 -0.136 5.610 1.00 0.00 C ATOM 320 C VAL A 21 -9.407 0.830 5.590 1.00 0.00 C ATOM 321 O VAL A 21 -9.536 2.001 5.953 1.00 0.00 O ATOM 322 CB VAL A 21 -11.170 -0.189 7.040 1.00 0.00 C ATOM 323 CG1 VAL A 21 -12.459 -0.991 7.067 1.00 0.00 C ATOM 324 CG2 VAL A 21 -10.160 -0.772 8.018 1.00 0.00 C ATOM 0 H VAL A 21 -9.449 -1.898 5.688 1.00 0.00 H new ATOM 0 HA VAL A 21 -11.362 0.216 4.932 1.00 0.00 H new ATOM 0 HB VAL A 21 -11.395 0.832 7.348 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -12.852 -1.014 8.083 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -13.191 -0.526 6.406 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -12.261 -2.009 6.731 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.595 -0.799 9.017 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -9.897 -1.784 7.709 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.264 -0.151 8.029 1.00 0.00 H new ATOM 334 N GLY A 22 -8.260 0.324 5.170 1.00 0.00 N ATOM 335 CA GLY A 22 -7.063 1.132 5.094 1.00 0.00 C ATOM 336 C GLY A 22 -6.078 0.540 4.113 1.00 0.00 C ATOM 337 O GLY A 22 -6.143 -0.647 3.810 1.00 0.00 O ATOM 0 H GLY A 22 -8.136 -0.645 4.877 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.322 2.146 4.789 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.603 1.203 6.080 1.00 0.00 H new ATOM 341 N PHE A 23 -5.169 1.353 3.612 1.00 0.00 N ATOM 342 CA PHE A 23 -4.217 0.919 2.615 1.00 0.00 C ATOM 343 C PHE A 23 -2.967 1.786 2.657 1.00 0.00 C ATOM 344 O PHE A 23 -3.037 3.013 2.734 1.00 0.00 O ATOM 345 CB PHE A 23 -4.904 0.980 1.266 1.00 0.00 C ATOM 346 CG PHE A 23 -3.983 1.152 0.122 1.00 0.00 C ATOM 347 CD1 PHE A 23 -3.453 0.058 -0.520 1.00 0.00 C ATOM 348 CD2 PHE A 23 -3.663 2.415 -0.315 1.00 0.00 C ATOM 349 CE1 PHE A 23 -2.612 0.222 -1.588 1.00 0.00 C ATOM 350 CE2 PHE A 23 -2.819 2.588 -1.383 1.00 0.00 C ATOM 351 CZ PHE A 23 -2.298 1.484 -2.018 1.00 0.00 C ATOM 0 H PHE A 23 -5.072 2.331 3.886 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.891 -0.103 2.809 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -5.477 0.064 1.121 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -5.617 1.805 1.271 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.701 -0.937 -0.180 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.079 3.277 0.185 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.198 -0.640 -2.089 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.566 3.582 -1.722 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.636 1.614 -2.862 1.00 0.00 H new ATOM 361 N THR A 24 -1.828 1.126 2.638 1.00 0.00 N ATOM 362 CA THR A 24 -0.541 1.794 2.614 1.00 0.00 C ATOM 363 C THR A 24 0.367 1.089 1.615 1.00 0.00 C ATOM 364 O THR A 24 0.783 -0.041 1.847 1.00 0.00 O ATOM 365 CB THR A 24 0.123 1.787 4.006 1.00 0.00 C ATOM 366 OG1 THR A 24 -0.802 2.279 4.982 1.00 0.00 O ATOM 367 CG2 THR A 24 1.381 2.647 4.020 1.00 0.00 C ATOM 0 H THR A 24 -1.767 0.108 2.639 1.00 0.00 H new ATOM 0 HA THR A 24 -0.697 2.832 2.320 1.00 0.00 H new ATOM 0 HB THR A 24 0.405 0.761 4.244 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.468 1.588 5.179 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.827 2.623 5.014 1.00 0.00 H new ATOM 0 HG22 THR A 24 2.094 2.260 3.292 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.122 3.674 3.763 1.00 0.00 H new ATOM 375 N ARG A 25 0.644 1.723 0.490 1.00 0.00 N ATOM 376 CA ARG A 25 1.465 1.074 -0.521 1.00 0.00 C ATOM 377 C ARG A 25 2.946 1.182 -0.157 1.00 0.00 C ATOM 378 O ARG A 25 3.559 2.244 -0.234 1.00 0.00 O ATOM 379 CB ARG A 25 1.176 1.593 -1.952 1.00 0.00 C ATOM 380 CG ARG A 25 1.735 2.972 -2.311 1.00 0.00 C ATOM 381 CD ARG A 25 0.883 4.124 -1.806 1.00 0.00 C ATOM 382 NE ARG A 25 -0.331 4.293 -2.606 1.00 0.00 N ATOM 383 CZ ARG A 25 -1.163 5.324 -2.479 1.00 0.00 C ATOM 384 NH1 ARG A 25 -0.957 6.226 -1.530 1.00 0.00 N ATOM 385 NH2 ARG A 25 -2.213 5.439 -3.284 1.00 0.00 N ATOM 0 H ARG A 25 0.323 2.662 0.255 1.00 0.00 H new ATOM 0 HA ARG A 25 1.195 0.018 -0.533 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.574 0.869 -2.663 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.095 1.617 -2.093 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.740 3.066 -1.899 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.827 3.047 -3.395 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.611 3.946 -0.766 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.466 5.045 -1.830 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.552 3.580 -3.301 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.162 6.129 -0.898 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.594 7.017 -1.431 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.384 4.736 -4.003 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.848 6.231 -3.184 1.00 0.00 H new ATOM 399 N GLN A 26 3.487 0.065 0.295 1.00 0.00 N ATOM 400 CA GLN A 26 4.886 -0.033 0.662 1.00 0.00 C ATOM 401 C GLN A 26 5.696 -0.324 -0.597 1.00 0.00 C ATOM 402 O GLN A 26 5.479 -1.336 -1.261 1.00 0.00 O ATOM 403 CB GLN A 26 5.024 -1.138 1.732 1.00 0.00 C ATOM 404 CG GLN A 26 6.421 -1.418 2.262 1.00 0.00 C ATOM 405 CD GLN A 26 7.312 -2.120 1.266 1.00 0.00 C ATOM 406 OE1 GLN A 26 8.123 -1.506 0.584 1.00 0.00 O ATOM 407 NE2 GLN A 26 7.141 -3.419 1.148 1.00 0.00 N ATOM 0 H GLN A 26 2.965 -0.803 0.418 1.00 0.00 H new ATOM 0 HA GLN A 26 5.267 0.895 1.089 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.389 -0.872 2.577 1.00 0.00 H new ATOM 0 HB3 GLN A 26 4.629 -2.064 1.315 1.00 0.00 H new ATOM 0 HG2 GLN A 26 6.886 -0.476 2.553 1.00 0.00 H new ATOM 0 HG3 GLN A 26 6.344 -2.028 3.162 1.00 0.00 H new ATOM 0 HE21 GLN A 26 6.456 -3.898 1.733 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.693 -3.947 0.472 1.00 0.00 H new ATOM 416 N LEU A 27 6.625 0.567 -0.923 1.00 0.00 N ATOM 417 CA LEU A 27 7.326 0.516 -2.199 1.00 0.00 C ATOM 418 C LEU A 27 8.809 0.233 -2.024 1.00 0.00 C ATOM 419 O LEU A 27 9.409 0.555 -0.997 1.00 0.00 O ATOM 420 CB LEU A 27 7.138 1.826 -2.965 1.00 0.00 C ATOM 421 CG LEU A 27 6.069 1.798 -4.060 1.00 0.00 C ATOM 422 CD1 LEU A 27 6.417 0.762 -5.117 1.00 0.00 C ATOM 423 CD2 LEU A 27 4.701 1.512 -3.474 1.00 0.00 C ATOM 0 H LEU A 27 6.911 1.337 -0.318 1.00 0.00 H new ATOM 0 HA LEU A 27 6.893 -0.306 -2.770 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.884 2.611 -2.252 1.00 0.00 H new ATOM 0 HB3 LEU A 27 8.090 2.103 -3.417 1.00 0.00 H new ATOM 0 HG LEU A 27 6.041 2.781 -4.530 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.646 0.756 -5.888 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.378 1.010 -5.567 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.476 -0.223 -4.655 1.00 0.00 H new ATOM 0 HD21 LEU A 27 3.959 1.497 -4.272 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.715 0.544 -2.974 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.444 2.289 -2.754 1.00 0.00 H new ATOM 435 N ALA A 28 9.401 -0.326 -3.068 1.00 0.00 N ATOM 436 CA ALA A 28 10.789 -0.759 -3.047 1.00 0.00 C ATOM 437 C ALA A 28 11.750 0.390 -3.356 1.00 0.00 C ATOM 438 O ALA A 28 12.884 0.162 -3.774 1.00 0.00 O ATOM 439 CB ALA A 28 10.980 -1.879 -4.058 1.00 0.00 C ATOM 0 H ALA A 28 8.930 -0.493 -3.957 1.00 0.00 H new ATOM 0 HA ALA A 28 11.018 -1.115 -2.043 1.00 0.00 H new ATOM 0 HB1 ALA A 28 12.019 -2.207 -4.046 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.332 -2.717 -3.800 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.725 -1.517 -5.054 1.00 0.00 H new ATOM 445 N ASN A 29 11.303 1.620 -3.147 1.00 0.00 N ATOM 446 CA ASN A 29 12.134 2.785 -3.428 1.00 0.00 C ATOM 447 C ASN A 29 12.224 3.714 -2.222 1.00 0.00 C ATOM 448 O ASN A 29 12.946 4.711 -2.253 1.00 0.00 O ATOM 449 CB ASN A 29 11.606 3.547 -4.651 1.00 0.00 C ATOM 450 CG ASN A 29 10.154 3.969 -4.517 1.00 0.00 C ATOM 451 OD1 ASN A 29 9.846 5.023 -3.962 1.00 0.00 O ATOM 452 ND2 ASN A 29 9.252 3.150 -5.038 1.00 0.00 N ATOM 0 H ASN A 29 10.374 1.838 -2.786 1.00 0.00 H new ATOM 0 HA ASN A 29 13.139 2.424 -3.647 1.00 0.00 H new ATOM 0 HB2 ASN A 29 12.221 4.433 -4.811 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.714 2.919 -5.536 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.261 3.384 -4.987 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.549 2.285 -5.490 1.00 0.00 H new ATOM 459 N GLU A 30 11.513 3.388 -1.151 1.00 0.00 N ATOM 460 CA GLU A 30 11.540 4.227 0.045 1.00 0.00 C ATOM 461 C GLU A 30 12.404 3.598 1.134 1.00 0.00 C ATOM 462 O GLU A 30 12.228 3.873 2.323 1.00 0.00 O ATOM 463 CB GLU A 30 10.127 4.487 0.570 1.00 0.00 C ATOM 464 CG GLU A 30 9.237 5.203 -0.430 1.00 0.00 C ATOM 465 CD GLU A 30 8.194 6.078 0.231 1.00 0.00 C ATOM 466 OE1 GLU A 30 7.837 5.817 1.397 1.00 0.00 O ATOM 467 OE2 GLU A 30 7.726 7.037 -0.419 1.00 0.00 O ATOM 0 H GLU A 30 10.918 2.562 -1.083 1.00 0.00 H new ATOM 0 HA GLU A 30 11.981 5.184 -0.234 1.00 0.00 H new ATOM 0 HB2 GLU A 30 9.667 3.537 0.840 1.00 0.00 H new ATOM 0 HB3 GLU A 30 10.189 5.082 1.481 1.00 0.00 H new ATOM 0 HG2 GLU A 30 9.856 5.816 -1.086 1.00 0.00 H new ATOM 0 HG3 GLU A 30 8.739 4.465 -1.059 1.00 0.00 H new ATOM 474 N GLY A 31 13.351 2.770 0.716 1.00 0.00 N ATOM 475 CA GLY A 31 14.258 2.140 1.653 1.00 0.00 C ATOM 476 C GLY A 31 14.380 0.656 1.398 1.00 0.00 C ATOM 477 O GLY A 31 15.442 0.165 1.022 1.00 0.00 O ATOM 0 H GLY A 31 13.507 2.522 -0.261 1.00 0.00 H new ATOM 0 HA2 GLY A 31 15.241 2.605 1.577 1.00 0.00 H new ATOM 0 HA3 GLY A 31 13.904 2.307 2.670 1.00 0.00 H new ATOM 481 N CYS A 32 13.282 -0.055 1.586 1.00 0.00 N ATOM 482 CA CYS A 32 13.263 -1.497 1.388 1.00 0.00 C ATOM 483 C CYS A 32 13.327 -1.853 -0.092 1.00 0.00 C ATOM 484 O CYS A 32 12.892 -1.082 -0.943 1.00 0.00 O ATOM 485 CB CYS A 32 12.011 -2.099 2.017 1.00 0.00 C ATOM 486 SG CYS A 32 12.349 -3.219 3.414 1.00 0.00 S ATOM 0 H CYS A 32 12.389 0.343 1.876 1.00 0.00 H new ATOM 0 HA CYS A 32 14.145 -1.914 1.875 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.365 -1.291 2.360 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.459 -2.645 1.252 1.00 0.00 H new ATOM 491 N ASP A 33 13.863 -3.030 -0.388 1.00 0.00 N ATOM 492 CA ASP A 33 14.044 -3.460 -1.770 1.00 0.00 C ATOM 493 C ASP A 33 12.844 -4.235 -2.287 1.00 0.00 C ATOM 494 O ASP A 33 12.709 -4.443 -3.490 1.00 0.00 O ATOM 495 CB ASP A 33 15.301 -4.316 -1.914 1.00 0.00 C ATOM 496 CG ASP A 33 16.569 -3.509 -1.760 1.00 0.00 C ATOM 497 OD1 ASP A 33 16.920 -2.761 -2.700 1.00 0.00 O ATOM 498 OD2 ASP A 33 17.220 -3.619 -0.700 1.00 0.00 O ATOM 0 H ASP A 33 14.180 -3.704 0.309 1.00 0.00 H new ATOM 0 HA ASP A 33 14.150 -2.555 -2.368 1.00 0.00 H new ATOM 0 HB2 ASP A 33 15.285 -5.109 -1.166 1.00 0.00 H new ATOM 0 HB3 ASP A 33 15.298 -4.800 -2.891 1.00 0.00 H new ATOM 503 N ILE A 34 11.974 -4.665 -1.390 1.00 0.00 N ATOM 504 CA ILE A 34 10.778 -5.390 -1.794 1.00 0.00 C ATOM 505 C ILE A 34 9.551 -4.529 -1.518 1.00 0.00 C ATOM 506 O ILE A 34 9.503 -3.831 -0.506 1.00 0.00 O ATOM 507 CB ILE A 34 10.653 -6.761 -1.069 1.00 0.00 C ATOM 508 CG1 ILE A 34 10.017 -6.620 0.317 1.00 0.00 C ATOM 509 CG2 ILE A 34 12.027 -7.399 -0.931 1.00 0.00 C ATOM 510 CD1 ILE A 34 9.820 -7.940 1.035 1.00 0.00 C ATOM 0 H ILE A 34 12.070 -4.527 -0.384 1.00 0.00 H new ATOM 0 HA ILE A 34 10.852 -5.600 -2.861 1.00 0.00 H new ATOM 0 HB ILE A 34 10.004 -7.394 -1.674 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.644 -5.973 0.930 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.051 -6.125 0.215 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.933 -8.359 -0.423 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.458 -7.553 -1.920 1.00 0.00 H new ATOM 0 HG23 ILE A 34 12.676 -6.743 -0.351 1.00 0.00 H new ATOM 0 HD11 ILE A 34 9.365 -7.760 2.009 1.00 0.00 H new ATOM 0 HD12 ILE A 34 9.168 -8.582 0.443 1.00 0.00 H new ATOM 0 HD13 ILE A 34 10.785 -8.428 1.170 1.00 0.00 H new ATOM 522 N ASN A 35 8.579 -4.545 -2.421 1.00 0.00 N ATOM 523 CA ASN A 35 7.390 -3.717 -2.251 1.00 0.00 C ATOM 524 C ASN A 35 6.175 -4.583 -1.956 1.00 0.00 C ATOM 525 O ASN A 35 5.892 -5.548 -2.662 1.00 0.00 O ATOM 526 CB ASN A 35 7.142 -2.814 -3.477 1.00 0.00 C ATOM 527 CG ASN A 35 6.741 -3.563 -4.734 1.00 0.00 C ATOM 528 OD1 ASN A 35 5.560 -3.800 -4.980 1.00 0.00 O ATOM 529 ND2 ASN A 35 7.719 -3.907 -5.557 1.00 0.00 N ATOM 0 H ASN A 35 8.588 -5.114 -3.268 1.00 0.00 H new ATOM 0 HA ASN A 35 7.562 -3.061 -1.398 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.360 -2.095 -3.232 1.00 0.00 H new ATOM 0 HB3 ASN A 35 8.047 -2.243 -3.682 1.00 0.00 H new ATOM 0 HD21 ASN A 35 7.505 -4.387 -6.431 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.687 -3.692 -5.317 1.00 0.00 H new ATOM 536 N ALA A 36 5.485 -4.259 -0.876 1.00 0.00 N ATOM 537 CA ALA A 36 4.298 -4.995 -0.479 1.00 0.00 C ATOM 538 C ALA A 36 3.125 -4.051 -0.273 1.00 0.00 C ATOM 539 O ALA A 36 3.251 -3.028 0.394 1.00 0.00 O ATOM 540 CB ALA A 36 4.569 -5.784 0.796 1.00 0.00 C ATOM 0 H ALA A 36 5.728 -3.487 -0.256 1.00 0.00 H new ATOM 0 HA ALA A 36 4.043 -5.692 -1.277 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.671 -6.331 1.083 1.00 0.00 H new ATOM 0 HB2 ALA A 36 5.383 -6.488 0.622 1.00 0.00 H new ATOM 0 HB3 ALA A 36 4.847 -5.098 1.596 1.00 0.00 H new ATOM 546 N ILE A 37 1.988 -4.392 -0.845 1.00 0.00 N ATOM 547 CA ILE A 37 0.789 -3.589 -0.693 1.00 0.00 C ATOM 548 C ILE A 37 0.162 -3.841 0.677 1.00 0.00 C ATOM 549 O ILE A 37 -0.315 -4.933 0.953 1.00 0.00 O ATOM 550 CB ILE A 37 -0.234 -3.915 -1.802 1.00 0.00 C ATOM 551 CG1 ILE A 37 0.399 -3.744 -3.187 1.00 0.00 C ATOM 552 CG2 ILE A 37 -1.464 -3.039 -1.667 1.00 0.00 C ATOM 553 CD1 ILE A 37 0.917 -2.348 -3.457 1.00 0.00 C ATOM 0 H ILE A 37 1.868 -5.224 -1.423 1.00 0.00 H new ATOM 0 HA ILE A 37 1.068 -2.539 -0.776 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.540 -4.955 -1.691 1.00 0.00 H new ATOM 0 HG12 ILE A 37 1.221 -4.452 -3.290 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.339 -4.000 -3.947 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -2.173 -3.284 -2.458 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.929 -3.211 -0.696 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.175 -1.991 -1.750 1.00 0.00 H new ATOM 0 HD11 ILE A 37 1.350 -2.308 -4.457 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.095 -1.635 -3.388 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.680 -2.094 -2.721 1.00 0.00 H new ATOM 565 N ILE A 38 0.182 -2.844 1.546 1.00 0.00 N ATOM 566 CA ILE A 38 -0.336 -3.017 2.896 1.00 0.00 C ATOM 567 C ILE A 38 -1.820 -2.666 2.964 1.00 0.00 C ATOM 568 O ILE A 38 -2.184 -1.495 3.057 1.00 0.00 O ATOM 569 CB ILE A 38 0.431 -2.143 3.915 1.00 0.00 C ATOM 570 CG1 ILE A 38 1.949 -2.280 3.733 1.00 0.00 C ATOM 571 CG2 ILE A 38 0.037 -2.518 5.333 1.00 0.00 C ATOM 572 CD1 ILE A 38 2.483 -3.667 4.008 1.00 0.00 C ATOM 0 H ILE A 38 0.548 -1.913 1.345 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.198 -4.067 3.153 1.00 0.00 H new ATOM 0 HB ILE A 38 0.162 -1.102 3.735 1.00 0.00 H new ATOM 0 HG12 ILE A 38 2.208 -1.999 2.712 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.448 -1.573 4.395 1.00 0.00 H new ATOM 0 HG21 ILE A 38 0.585 -1.895 6.040 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -1.034 -2.363 5.466 1.00 0.00 H new ATOM 0 HG23 ILE A 38 0.277 -3.566 5.512 1.00 0.00 H new ATOM 0 HD11 ILE A 38 3.562 -3.678 3.857 1.00 0.00 H new ATOM 0 HD12 ILE A 38 2.258 -3.946 5.037 1.00 0.00 H new ATOM 0 HD13 ILE A 38 2.014 -4.379 3.328 1.00 0.00 H new ATOM 584 N PHE A 39 -2.672 -3.679 2.899 1.00 0.00 N ATOM 585 CA PHE A 39 -4.104 -3.479 3.082 1.00 0.00 C ATOM 586 C PHE A 39 -4.457 -3.638 4.551 1.00 0.00 C ATOM 587 O PHE A 39 -4.256 -4.700 5.134 1.00 0.00 O ATOM 588 CB PHE A 39 -4.936 -4.472 2.264 1.00 0.00 C ATOM 589 CG PHE A 39 -4.918 -4.253 0.776 1.00 0.00 C ATOM 590 CD1 PHE A 39 -5.021 -2.979 0.228 1.00 0.00 C ATOM 591 CD2 PHE A 39 -4.834 -5.338 -0.078 1.00 0.00 C ATOM 592 CE1 PHE A 39 -5.029 -2.803 -1.147 1.00 0.00 C ATOM 593 CE2 PHE A 39 -4.838 -5.166 -1.443 1.00 0.00 C ATOM 594 CZ PHE A 39 -4.938 -3.905 -1.979 1.00 0.00 C ATOM 0 H PHE A 39 -2.399 -4.645 2.721 1.00 0.00 H new ATOM 0 HA PHE A 39 -4.338 -2.473 2.734 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -4.575 -5.480 2.471 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -5.969 -4.426 2.609 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -5.095 -2.120 0.879 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -4.764 -6.334 0.333 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -5.106 -1.811 -1.567 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -4.762 -6.024 -2.094 1.00 0.00 H new ATOM 0 HZ PHE A 39 -4.946 -3.774 -3.051 1.00 0.00 H new ATOM 604 N HIS A 40 -4.984 -2.587 5.145 1.00 0.00 N ATOM 605 CA HIS A 40 -5.357 -2.615 6.551 1.00 0.00 C ATOM 606 C HIS A 40 -6.790 -3.098 6.655 1.00 0.00 C ATOM 607 O HIS A 40 -7.717 -2.441 6.173 1.00 0.00 O ATOM 608 CB HIS A 40 -5.207 -1.235 7.212 1.00 0.00 C ATOM 609 CG HIS A 40 -3.851 -0.609 7.024 1.00 0.00 C ATOM 610 ND1 HIS A 40 -3.069 -0.134 8.056 1.00 0.00 N ATOM 611 CD2 HIS A 40 -3.160 -0.350 5.892 1.00 0.00 C ATOM 612 CE1 HIS A 40 -1.964 0.394 7.552 1.00 0.00 C ATOM 613 NE2 HIS A 40 -1.998 0.277 6.244 1.00 0.00 N ATOM 0 H HIS A 40 -5.165 -1.699 4.677 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.687 -3.292 7.081 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -5.964 -0.565 6.806 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -5.406 -1.331 8.279 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -3.304 -0.182 9.047 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -3.471 -0.595 4.887 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -1.166 0.846 8.122 1.00 0.00 H new ATOM 622 N THR A 41 -6.961 -4.253 7.268 1.00 0.00 N ATOM 623 CA THR A 41 -8.244 -4.915 7.285 1.00 0.00 C ATOM 624 C THR A 41 -9.143 -4.413 8.403 1.00 0.00 C ATOM 625 O THR A 41 -8.687 -3.832 9.393 1.00 0.00 O ATOM 626 CB THR A 41 -8.091 -6.446 7.376 1.00 0.00 C ATOM 627 OG1 THR A 41 -7.131 -6.789 8.381 1.00 0.00 O ATOM 628 CG2 THR A 41 -7.661 -7.025 6.036 1.00 0.00 C ATOM 0 H THR A 41 -6.221 -4.752 7.762 1.00 0.00 H new ATOM 0 HA THR A 41 -8.724 -4.668 6.338 1.00 0.00 H new ATOM 0 HB THR A 41 -9.059 -6.869 7.645 1.00 0.00 H new ATOM 0 HG1 THR A 41 -7.043 -7.764 8.431 1.00 0.00 H new ATOM 0 HG21 THR A 41 -7.559 -8.107 6.123 1.00 0.00 H new ATOM 0 HG22 THR A 41 -8.411 -6.791 5.281 1.00 0.00 H new ATOM 0 HG23 THR A 41 -6.704 -6.593 5.743 1.00 0.00 H new ATOM 636 N LYS A 42 -10.434 -4.652 8.216 1.00 0.00 N ATOM 637 CA LYS A 42 -11.459 -4.298 9.189 1.00 0.00 C ATOM 638 C LYS A 42 -11.311 -5.160 10.444 1.00 0.00 C ATOM 639 O LYS A 42 -12.057 -5.022 11.412 1.00 0.00 O ATOM 640 CB LYS A 42 -12.840 -4.504 8.553 1.00 0.00 C ATOM 641 CG LYS A 42 -13.966 -3.719 9.207 1.00 0.00 C ATOM 642 CD LYS A 42 -15.264 -3.917 8.439 1.00 0.00 C ATOM 643 CE LYS A 42 -16.350 -2.950 8.882 1.00 0.00 C ATOM 644 NZ LYS A 42 -16.734 -3.149 10.300 1.00 0.00 N ATOM 0 H LYS A 42 -10.803 -5.101 7.378 1.00 0.00 H new ATOM 0 HA LYS A 42 -11.348 -3.253 9.480 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -12.785 -4.225 7.501 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -13.087 -5.565 8.589 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -14.093 -4.045 10.239 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -13.711 -2.660 9.236 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -15.077 -3.786 7.373 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -15.613 -4.940 8.578 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -16.002 -1.927 8.742 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -17.228 -3.077 8.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -17.489 -2.479 10.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -17.075 -4.122 10.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -15.908 -2.985 10.910 1.00 0.00 H new ATOM 658 N LYS A 43 -10.327 -6.047 10.415 1.00 0.00 N ATOM 659 CA LYS A 43 -10.058 -6.932 11.525 1.00 0.00 C ATOM 660 C LYS A 43 -8.913 -6.390 12.383 1.00 0.00 C ATOM 661 O LYS A 43 -8.278 -7.140 13.124 1.00 0.00 O ATOM 662 CB LYS A 43 -9.723 -8.336 11.015 1.00 0.00 C ATOM 663 CG LYS A 43 -10.844 -8.981 10.219 1.00 0.00 C ATOM 664 CD LYS A 43 -10.460 -10.372 9.744 1.00 0.00 C ATOM 665 CE LYS A 43 -11.554 -11.000 8.895 1.00 0.00 C ATOM 666 NZ LYS A 43 -12.837 -11.133 9.634 1.00 0.00 N ATOM 0 H LYS A 43 -9.698 -6.169 9.621 1.00 0.00 H new ATOM 0 HA LYS A 43 -10.953 -6.989 12.145 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -8.831 -8.283 10.391 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -9.480 -8.973 11.865 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -11.741 -9.040 10.835 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -11.088 -8.356 9.360 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -9.538 -10.317 9.166 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -10.259 -11.008 10.606 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -11.712 -10.393 8.004 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -11.229 -11.984 8.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -13.498 -11.714 9.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -12.663 -11.587 10.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -13.249 -10.190 9.786 1.00 0.00 H new ATOM 680 N LYS A 44 -8.659 -5.082 12.263 1.00 0.00 N ATOM 681 CA LYS A 44 -7.658 -4.386 13.086 1.00 0.00 C ATOM 682 C LYS A 44 -6.235 -4.842 12.748 1.00 0.00 C ATOM 683 O LYS A 44 -5.318 -4.695 13.559 1.00 0.00 O ATOM 684 CB LYS A 44 -7.933 -4.613 14.581 1.00 0.00 C ATOM 685 CG LYS A 44 -9.290 -4.109 15.051 1.00 0.00 C ATOM 686 CD LYS A 44 -9.350 -2.589 15.095 1.00 0.00 C ATOM 687 CE LYS A 44 -8.398 -2.018 16.142 1.00 0.00 C ATOM 688 NZ LYS A 44 -8.624 -0.564 16.368 1.00 0.00 N ATOM 0 H LYS A 44 -9.138 -4.477 11.596 1.00 0.00 H new ATOM 0 HA LYS A 44 -7.738 -3.322 12.863 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -7.861 -5.680 14.794 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -7.154 -4.119 15.161 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -10.067 -4.483 14.384 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -9.502 -4.509 16.043 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -9.097 -2.186 14.114 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -10.369 -2.271 15.317 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -8.528 -2.555 17.081 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -7.369 -2.179 15.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.957 -0.216 17.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -8.475 -0.047 15.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -9.598 -0.411 16.698 1.00 0.00 H new ATOM 702 N LEU A 45 -6.054 -5.376 11.546 1.00 0.00 N ATOM 703 CA LEU A 45 -4.757 -5.892 11.118 1.00 0.00 C ATOM 704 C LEU A 45 -4.325 -5.245 9.809 1.00 0.00 C ATOM 705 O LEU A 45 -5.085 -4.502 9.196 1.00 0.00 O ATOM 706 CB LEU A 45 -4.826 -7.412 10.933 1.00 0.00 C ATOM 707 CG LEU A 45 -5.169 -8.215 12.186 1.00 0.00 C ATOM 708 CD1 LEU A 45 -5.320 -9.689 11.844 1.00 0.00 C ATOM 709 CD2 LEU A 45 -4.100 -8.030 13.249 1.00 0.00 C ATOM 0 H LEU A 45 -6.792 -5.464 10.847 1.00 0.00 H new ATOM 0 HA LEU A 45 -4.027 -5.652 11.891 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.569 -7.633 10.167 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.864 -7.758 10.554 1.00 0.00 H new ATOM 0 HG LEU A 45 -6.116 -7.847 12.581 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.564 -10.249 12.747 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -6.119 -9.813 11.113 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -4.385 -10.063 11.427 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.363 -8.610 14.134 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.140 -8.372 12.863 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.029 -6.975 13.514 1.00 0.00 H new ATOM 721 N SER A 46 -3.108 -5.533 9.384 1.00 0.00 N ATOM 722 CA SER A 46 -2.633 -5.096 8.084 1.00 0.00 C ATOM 723 C SER A 46 -2.083 -6.286 7.316 1.00 0.00 C ATOM 724 O SER A 46 -1.182 -6.977 7.785 1.00 0.00 O ATOM 725 CB SER A 46 -1.565 -4.016 8.223 1.00 0.00 C ATOM 726 OG SER A 46 -2.073 -2.889 8.910 1.00 0.00 O ATOM 0 H SER A 46 -2.428 -6.070 9.923 1.00 0.00 H new ATOM 0 HA SER A 46 -3.471 -4.667 7.535 1.00 0.00 H new ATOM 0 HB2 SER A 46 -0.705 -4.417 8.759 1.00 0.00 H new ATOM 0 HB3 SER A 46 -1.214 -3.717 7.235 1.00 0.00 H new ATOM 0 HG SER A 46 -2.151 -2.135 8.289 1.00 0.00 H new ATOM 732 N VAL A 47 -2.646 -6.525 6.148 1.00 0.00 N ATOM 733 CA VAL A 47 -2.262 -7.655 5.325 1.00 0.00 C ATOM 734 C VAL A 47 -1.166 -7.253 4.348 1.00 0.00 C ATOM 735 O VAL A 47 -1.275 -6.227 3.675 1.00 0.00 O ATOM 736 CB VAL A 47 -3.476 -8.202 4.539 1.00 0.00 C ATOM 737 CG1 VAL A 47 -3.067 -9.313 3.584 1.00 0.00 C ATOM 738 CG2 VAL A 47 -4.546 -8.699 5.499 1.00 0.00 C ATOM 0 H VAL A 47 -3.380 -5.944 5.744 1.00 0.00 H new ATOM 0 HA VAL A 47 -1.888 -8.437 5.985 1.00 0.00 H new ATOM 0 HB VAL A 47 -3.883 -7.384 3.944 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -3.945 -9.674 3.048 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -2.339 -8.929 2.870 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -2.624 -10.133 4.149 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -5.395 -9.081 4.932 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -4.136 -9.496 6.120 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -4.875 -7.877 6.134 1.00 0.00 H new ATOM 748 N CYS A 48 -0.110 -8.052 4.275 1.00 0.00 N ATOM 749 CA CYS A 48 0.967 -7.799 3.334 1.00 0.00 C ATOM 750 C CYS A 48 0.574 -8.363 1.982 1.00 0.00 C ATOM 751 O CYS A 48 0.920 -9.491 1.622 1.00 0.00 O ATOM 752 CB CYS A 48 2.281 -8.406 3.833 1.00 0.00 C ATOM 753 SG CYS A 48 2.639 -8.004 5.576 1.00 0.00 S ATOM 0 H CYS A 48 0.022 -8.880 4.857 1.00 0.00 H new ATOM 0 HA CYS A 48 1.129 -6.725 3.240 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.241 -9.489 3.717 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.100 -8.049 3.208 1.00 0.00 H new ATOM 758 N ALA A 49 -0.206 -7.580 1.266 1.00 0.00 N ATOM 759 CA ALA A 49 -0.795 -8.010 0.021 1.00 0.00 C ATOM 760 C ALA A 49 0.250 -8.099 -1.078 1.00 0.00 C ATOM 761 O ALA A 49 1.161 -7.275 -1.161 1.00 0.00 O ATOM 762 CB ALA A 49 -1.930 -7.070 -0.354 1.00 0.00 C ATOM 0 H ALA A 49 -0.448 -6.626 1.534 1.00 0.00 H new ATOM 0 HA ALA A 49 -1.204 -9.013 0.146 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -2.375 -7.394 -1.295 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -2.687 -7.083 0.430 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -1.542 -6.058 -0.466 1.00 0.00 H new ATOM 768 N ASN A 50 0.121 -9.119 -1.909 1.00 0.00 N ATOM 769 CA ASN A 50 1.107 -9.379 -2.943 1.00 0.00 C ATOM 770 C ASN A 50 0.853 -8.515 -4.152 1.00 0.00 C ATOM 771 O ASN A 50 -0.268 -8.450 -4.645 1.00 0.00 O ATOM 772 CB ASN A 50 1.067 -10.838 -3.401 1.00 0.00 C ATOM 773 CG ASN A 50 1.469 -11.833 -2.344 1.00 0.00 C ATOM 774 OD1 ASN A 50 2.032 -12.874 -2.661 1.00 0.00 O ATOM 775 ND2 ASN A 50 1.188 -11.538 -1.089 1.00 0.00 N ATOM 0 H ASN A 50 -0.656 -9.780 -1.888 1.00 0.00 H new ATOM 0 HA ASN A 50 2.081 -9.154 -2.509 1.00 0.00 H new ATOM 0 HB2 ASN A 50 0.057 -11.073 -3.738 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.726 -10.954 -4.262 1.00 0.00 H new ATOM 0 HD21 ASN A 50 1.441 -12.187 -0.344 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.718 -10.661 -0.864 1.00 0.00 H new ATOM 782 N PRO A 51 1.885 -7.851 -4.666 1.00 0.00 N ATOM 783 CA PRO A 51 1.804 -7.174 -5.952 1.00 0.00 C ATOM 784 C PRO A 51 1.888 -8.161 -7.114 1.00 0.00 C ATOM 785 O PRO A 51 2.100 -7.786 -8.263 1.00 0.00 O ATOM 786 CB PRO A 51 3.001 -6.211 -5.942 1.00 0.00 C ATOM 787 CG PRO A 51 3.569 -6.288 -4.559 1.00 0.00 C ATOM 788 CD PRO A 51 3.180 -7.633 -4.019 1.00 0.00 C ATOM 0 HA PRO A 51 0.854 -6.657 -6.090 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.743 -6.500 -6.687 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.688 -5.195 -6.181 1.00 0.00 H new ATOM 0 HG2 PRO A 51 4.653 -6.175 -4.577 1.00 0.00 H new ATOM 0 HG3 PRO A 51 3.175 -5.488 -3.932 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.904 -8.404 -4.282 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.099 -7.630 -2.932 1.00 0.00 H new ATOM 796 N LYS A 52 1.698 -9.424 -6.781 1.00 0.00 N ATOM 797 CA LYS A 52 1.670 -10.509 -7.747 1.00 0.00 C ATOM 798 C LYS A 52 0.247 -10.737 -8.262 1.00 0.00 C ATOM 799 O LYS A 52 0.038 -11.158 -9.400 1.00 0.00 O ATOM 800 CB LYS A 52 2.185 -11.795 -7.072 1.00 0.00 C ATOM 801 CG LYS A 52 1.334 -13.013 -7.376 1.00 0.00 C ATOM 802 CD LYS A 52 1.877 -14.280 -6.724 1.00 0.00 C ATOM 803 CE LYS A 52 1.325 -14.493 -5.318 1.00 0.00 C ATOM 804 NZ LYS A 52 -0.136 -14.801 -5.324 1.00 0.00 N ATOM 0 H LYS A 52 1.557 -9.731 -5.818 1.00 0.00 H new ATOM 0 HA LYS A 52 2.306 -10.248 -8.593 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.208 -11.984 -7.398 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.218 -11.643 -5.993 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.316 -12.837 -7.029 1.00 0.00 H new ATOM 0 HG3 LYS A 52 1.283 -13.157 -8.455 1.00 0.00 H new ATOM 0 HD2 LYS A 52 1.626 -15.141 -7.344 1.00 0.00 H new ATOM 0 HD3 LYS A 52 2.965 -14.225 -6.680 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.864 -15.310 -4.838 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.503 -13.599 -4.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.417 -15.167 -4.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.673 -13.935 -5.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.337 -15.516 -6.052 1.00 0.00 H new ATOM 818 N GLN A 53 -0.722 -10.419 -7.419 1.00 0.00 N ATOM 819 CA GLN A 53 -2.084 -10.894 -7.597 1.00 0.00 C ATOM 820 C GLN A 53 -3.009 -9.786 -8.090 1.00 0.00 C ATOM 821 O GLN A 53 -2.944 -8.648 -7.624 1.00 0.00 O ATOM 822 CB GLN A 53 -2.574 -11.486 -6.274 1.00 0.00 C ATOM 823 CG GLN A 53 -2.071 -10.717 -5.062 1.00 0.00 C ATOM 824 CD GLN A 53 -2.236 -11.459 -3.755 1.00 0.00 C ATOM 825 OE1 GLN A 53 -2.211 -12.685 -3.712 1.00 0.00 O ATOM 826 NE2 GLN A 53 -2.411 -10.715 -2.676 1.00 0.00 N ATOM 0 H GLN A 53 -0.588 -9.829 -6.598 1.00 0.00 H new ATOM 0 HA GLN A 53 -2.096 -11.666 -8.366 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -3.664 -11.494 -6.267 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -2.247 -12.523 -6.202 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -1.016 -10.482 -5.205 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -2.603 -9.768 -5.000 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -2.426 -9.698 -2.755 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.531 -11.158 -1.765 1.00 0.00 H new ATOM 835 N THR A 54 -3.883 -10.142 -9.025 1.00 0.00 N ATOM 836 CA THR A 54 -4.737 -9.176 -9.701 1.00 0.00 C ATOM 837 C THR A 54 -5.816 -8.600 -8.799 1.00 0.00 C ATOM 838 O THR A 54 -6.233 -7.461 -8.990 1.00 0.00 O ATOM 839 CB THR A 54 -5.393 -9.796 -10.941 1.00 0.00 C ATOM 840 OG1 THR A 54 -5.664 -11.188 -10.699 1.00 0.00 O ATOM 841 CG2 THR A 54 -4.501 -9.638 -12.159 1.00 0.00 C ATOM 0 H THR A 54 -4.018 -11.105 -9.334 1.00 0.00 H new ATOM 0 HA THR A 54 -4.082 -8.357 -9.998 1.00 0.00 H new ATOM 0 HB THR A 54 -6.330 -9.276 -11.139 1.00 0.00 H new ATOM 0 HG1 THR A 54 -6.085 -11.582 -11.492 1.00 0.00 H new ATOM 0 HG21 THR A 54 -4.987 -10.085 -13.026 1.00 0.00 H new ATOM 0 HG22 THR A 54 -4.326 -8.579 -12.347 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.548 -10.137 -11.980 1.00 0.00 H new ATOM 849 N TRP A 55 -6.274 -9.368 -7.818 1.00 0.00 N ATOM 850 CA TRP A 55 -7.270 -8.853 -6.891 1.00 0.00 C ATOM 851 C TRP A 55 -6.683 -7.686 -6.116 1.00 0.00 C ATOM 852 O TRP A 55 -7.374 -6.721 -5.797 1.00 0.00 O ATOM 853 CB TRP A 55 -7.787 -9.941 -5.958 1.00 0.00 C ATOM 854 CG TRP A 55 -6.818 -10.350 -4.921 1.00 0.00 C ATOM 855 CD1 TRP A 55 -5.927 -11.341 -4.979 1.00 0.00 C ATOM 856 CD2 TRP A 55 -6.663 -9.759 -3.666 1.00 0.00 C ATOM 857 NE1 TRP A 55 -5.225 -11.417 -3.822 1.00 0.00 N ATOM 858 CE2 TRP A 55 -5.666 -10.452 -2.984 1.00 0.00 C ATOM 859 CE3 TRP A 55 -7.287 -8.721 -3.060 1.00 0.00 C ATOM 860 CZ2 TRP A 55 -5.273 -10.109 -1.701 1.00 0.00 C ATOM 861 CZ3 TRP A 55 -6.915 -8.378 -1.818 1.00 0.00 C ATOM 862 CH2 TRP A 55 -5.924 -9.062 -1.129 1.00 0.00 C ATOM 0 H TRP A 55 -5.979 -10.329 -7.646 1.00 0.00 H new ATOM 0 HA TRP A 55 -8.130 -8.501 -7.461 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -8.697 -9.587 -5.472 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -8.061 -10.814 -6.550 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -5.785 -11.992 -5.829 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -4.487 -12.090 -3.618 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -8.071 -8.179 -3.568 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -4.491 -10.645 -1.183 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -7.403 -7.542 -1.339 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.666 -8.759 -0.125 1.00 0.00 H new ATOM 873 N VAL A 56 -5.389 -7.771 -5.851 1.00 0.00 N ATOM 874 CA VAL A 56 -4.665 -6.691 -5.219 1.00 0.00 C ATOM 875 C VAL A 56 -4.532 -5.528 -6.179 1.00 0.00 C ATOM 876 O VAL A 56 -4.814 -4.385 -5.824 1.00 0.00 O ATOM 877 CB VAL A 56 -3.273 -7.159 -4.755 1.00 0.00 C ATOM 878 CG1 VAL A 56 -2.288 -6.009 -4.677 1.00 0.00 C ATOM 879 CG2 VAL A 56 -3.376 -7.836 -3.409 1.00 0.00 C ATOM 0 H VAL A 56 -4.818 -8.588 -6.068 1.00 0.00 H new ATOM 0 HA VAL A 56 -5.225 -6.369 -4.341 1.00 0.00 H new ATOM 0 HB VAL A 56 -2.901 -7.868 -5.495 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -1.319 -6.382 -4.346 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -2.184 -5.552 -5.661 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -2.652 -5.266 -3.968 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -2.387 -8.163 -3.090 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -3.779 -7.134 -2.679 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -4.037 -8.700 -3.486 1.00 0.00 H new ATOM 889 N LYS A 57 -4.137 -5.834 -7.409 1.00 0.00 N ATOM 890 CA LYS A 57 -3.940 -4.813 -8.426 1.00 0.00 C ATOM 891 C LYS A 57 -5.243 -4.087 -8.724 1.00 0.00 C ATOM 892 O LYS A 57 -5.232 -2.917 -9.093 1.00 0.00 O ATOM 893 CB LYS A 57 -3.358 -5.434 -9.697 1.00 0.00 C ATOM 894 CG LYS A 57 -2.025 -6.123 -9.454 1.00 0.00 C ATOM 895 CD LYS A 57 -1.335 -6.519 -10.745 1.00 0.00 C ATOM 896 CE LYS A 57 0.019 -7.152 -10.455 1.00 0.00 C ATOM 897 NZ LYS A 57 0.780 -7.443 -11.692 1.00 0.00 N ATOM 0 H LYS A 57 -3.947 -6.785 -7.725 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.229 -4.080 -8.045 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.067 -6.156 -10.102 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -3.229 -4.657 -10.450 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -1.374 -5.458 -8.886 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -2.184 -7.012 -8.843 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -1.960 -7.221 -11.298 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -1.204 -5.641 -11.378 1.00 0.00 H new ATOM 0 HE2 LYS A 57 0.602 -6.484 -9.821 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -0.127 -8.076 -9.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 1.694 -7.873 -11.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 0.238 -8.102 -12.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 0.943 -6.559 -12.215 1.00 0.00 H new ATOM 911 N TYR A 58 -6.360 -4.778 -8.553 1.00 0.00 N ATOM 912 CA TYR A 58 -7.665 -4.156 -8.679 1.00 0.00 C ATOM 913 C TYR A 58 -7.896 -3.167 -7.539 1.00 0.00 C ATOM 914 O TYR A 58 -8.252 -2.010 -7.770 1.00 0.00 O ATOM 915 CB TYR A 58 -8.763 -5.229 -8.697 1.00 0.00 C ATOM 916 CG TYR A 58 -10.132 -4.710 -8.313 1.00 0.00 C ATOM 917 CD1 TYR A 58 -10.860 -3.894 -9.170 1.00 0.00 C ATOM 918 CD2 TYR A 58 -10.689 -5.031 -7.083 1.00 0.00 C ATOM 919 CE1 TYR A 58 -12.106 -3.412 -8.809 1.00 0.00 C ATOM 920 CE2 TYR A 58 -11.929 -4.556 -6.715 1.00 0.00 C ATOM 921 CZ TYR A 58 -12.637 -3.747 -7.579 1.00 0.00 C ATOM 922 OH TYR A 58 -13.878 -3.275 -7.211 1.00 0.00 O ATOM 0 H TYR A 58 -6.386 -5.772 -8.326 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.703 -3.607 -9.620 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -8.817 -5.664 -9.695 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.485 -6.032 -8.014 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -10.447 -3.632 -10.133 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -10.141 -5.665 -6.402 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -12.660 -2.778 -9.485 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -12.345 -4.816 -5.753 1.00 0.00 H new ATOM 0 HH TYR A 58 -14.102 -3.606 -6.316 1.00 0.00 H new ATOM 932 N ILE A 59 -7.680 -3.623 -6.309 1.00 0.00 N ATOM 933 CA ILE A 59 -7.949 -2.804 -5.137 1.00 0.00 C ATOM 934 C ILE A 59 -6.970 -1.631 -5.041 1.00 0.00 C ATOM 935 O ILE A 59 -7.381 -0.503 -4.782 1.00 0.00 O ATOM 936 CB ILE A 59 -7.901 -3.638 -3.836 1.00 0.00 C ATOM 937 CG1 ILE A 59 -8.850 -4.834 -3.942 1.00 0.00 C ATOM 938 CG2 ILE A 59 -8.279 -2.779 -2.637 1.00 0.00 C ATOM 939 CD1 ILE A 59 -8.818 -5.758 -2.746 1.00 0.00 C ATOM 0 H ILE A 59 -7.320 -4.554 -6.100 1.00 0.00 H new ATOM 0 HA ILE A 59 -8.958 -2.408 -5.253 1.00 0.00 H new ATOM 0 HB ILE A 59 -6.883 -4.002 -3.697 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -9.867 -4.466 -4.075 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -8.598 -5.405 -4.835 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -8.240 -3.383 -1.730 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -7.579 -1.948 -2.550 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -9.289 -2.391 -2.771 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -9.519 -6.579 -2.901 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -7.812 -6.158 -2.622 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -9.101 -5.204 -1.851 1.00 0.00 H new ATOM 951 N VAL A 60 -5.685 -1.887 -5.277 1.00 0.00 N ATOM 952 CA VAL A 60 -4.676 -0.833 -5.185 1.00 0.00 C ATOM 953 C VAL A 60 -4.852 0.197 -6.304 1.00 0.00 C ATOM 954 O VAL A 60 -4.604 1.384 -6.104 1.00 0.00 O ATOM 955 CB VAL A 60 -3.232 -1.398 -5.205 1.00 0.00 C ATOM 956 CG1 VAL A 60 -2.921 -2.097 -6.519 1.00 0.00 C ATOM 957 CG2 VAL A 60 -2.213 -0.298 -4.951 1.00 0.00 C ATOM 0 H VAL A 60 -5.320 -2.805 -5.531 1.00 0.00 H new ATOM 0 HA VAL A 60 -4.826 -0.341 -4.224 1.00 0.00 H new ATOM 0 HB VAL A 60 -3.166 -2.134 -4.403 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -1.901 -2.479 -6.495 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -3.615 -2.925 -6.664 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -3.024 -1.389 -7.341 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -1.209 -0.721 -4.970 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -2.300 0.465 -5.725 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -2.399 0.152 -3.976 1.00 0.00 H new ATOM 967 N ARG A 61 -5.301 -0.254 -7.471 1.00 0.00 N ATOM 968 CA ARG A 61 -5.581 0.653 -8.578 1.00 0.00 C ATOM 969 C ARG A 61 -6.750 1.560 -8.218 1.00 0.00 C ATOM 970 O ARG A 61 -6.740 2.752 -8.508 1.00 0.00 O ATOM 971 CB ARG A 61 -5.869 -0.141 -9.861 1.00 0.00 C ATOM 972 CG ARG A 61 -6.284 0.705 -11.059 1.00 0.00 C ATOM 973 CD ARG A 61 -7.796 0.716 -11.248 1.00 0.00 C ATOM 974 NE ARG A 61 -8.329 -0.629 -11.477 1.00 0.00 N ATOM 975 CZ ARG A 61 -9.610 -0.896 -11.740 1.00 0.00 C ATOM 976 NH1 ARG A 61 -10.502 0.079 -11.798 1.00 0.00 N ATOM 977 NH2 ARG A 61 -10.004 -2.146 -11.950 1.00 0.00 N ATOM 0 H ARG A 61 -5.478 -1.238 -7.674 1.00 0.00 H new ATOM 0 HA ARG A 61 -4.706 1.276 -8.762 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -4.978 -0.709 -10.127 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -6.658 -0.864 -9.654 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -5.927 1.726 -10.924 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -5.808 0.318 -11.960 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -8.269 1.148 -10.366 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -8.051 1.356 -12.092 1.00 0.00 H new ATOM 0 HE ARG A 61 -7.678 -1.413 -11.433 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -10.213 1.045 -11.641 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -11.479 -0.135 -12.000 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -9.327 -2.908 -11.911 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -10.984 -2.345 -12.151 1.00 0.00 H new ATOM 991 N LEU A 62 -7.747 0.983 -7.567 1.00 0.00 N ATOM 992 CA LEU A 62 -8.897 1.733 -7.092 1.00 0.00 C ATOM 993 C LEU A 62 -8.471 2.700 -5.994 1.00 0.00 C ATOM 994 O LEU A 62 -8.797 3.887 -6.025 1.00 0.00 O ATOM 995 CB LEU A 62 -9.953 0.763 -6.563 1.00 0.00 C ATOM 996 CG LEU A 62 -11.298 1.391 -6.214 1.00 0.00 C ATOM 997 CD1 LEU A 62 -11.990 1.894 -7.471 1.00 0.00 C ATOM 998 CD2 LEU A 62 -12.174 0.392 -5.472 1.00 0.00 C ATOM 0 H LEU A 62 -7.782 -0.014 -7.354 1.00 0.00 H new ATOM 0 HA LEU A 62 -9.320 2.308 -7.916 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -10.116 -0.014 -7.310 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -9.558 0.272 -5.674 1.00 0.00 H new ATOM 0 HG LEU A 62 -11.126 2.244 -5.557 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -12.949 2.339 -7.205 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -11.364 2.643 -7.956 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -12.154 1.061 -8.154 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -13.130 0.856 -5.230 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -12.343 -0.481 -6.102 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -11.677 0.085 -4.552 1.00 0.00 H new ATOM 1010 N LEU A 63 -7.707 2.186 -5.045 1.00 0.00 N ATOM 1011 CA LEU A 63 -7.281 2.961 -3.895 1.00 0.00 C ATOM 1012 C LEU A 63 -6.354 4.110 -4.280 1.00 0.00 C ATOM 1013 O LEU A 63 -6.439 5.197 -3.719 1.00 0.00 O ATOM 1014 CB LEU A 63 -6.642 2.042 -2.859 1.00 0.00 C ATOM 1015 CG LEU A 63 -7.647 1.103 -2.183 1.00 0.00 C ATOM 1016 CD1 LEU A 63 -6.959 0.154 -1.224 1.00 0.00 C ATOM 1017 CD2 LEU A 63 -8.718 1.905 -1.457 1.00 0.00 C ATOM 0 H LEU A 63 -7.367 1.224 -5.051 1.00 0.00 H new ATOM 0 HA LEU A 63 -8.164 3.423 -3.454 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -5.866 1.447 -3.340 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -6.152 2.649 -2.097 1.00 0.00 H new ATOM 0 HG LEU A 63 -8.120 0.506 -2.962 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -7.701 -0.498 -0.762 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -6.234 -0.451 -1.768 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -6.447 0.726 -0.450 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -9.424 1.223 -0.982 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -8.251 2.531 -0.697 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -9.247 2.536 -2.171 1.00 0.00 H new ATOM 1029 N SER A 64 -5.500 3.893 -5.263 1.00 0.00 N ATOM 1030 CA SER A 64 -4.556 4.921 -5.674 1.00 0.00 C ATOM 1031 C SER A 64 -5.193 5.944 -6.619 1.00 0.00 C ATOM 1032 O SER A 64 -4.538 6.895 -7.037 1.00 0.00 O ATOM 1033 CB SER A 64 -3.339 4.271 -6.323 1.00 0.00 C ATOM 1034 OG SER A 64 -2.689 3.407 -5.403 1.00 0.00 O ATOM 0 H SER A 64 -5.439 3.022 -5.790 1.00 0.00 H new ATOM 0 HA SER A 64 -4.244 5.466 -4.783 1.00 0.00 H new ATOM 0 HB2 SER A 64 -3.646 3.709 -7.205 1.00 0.00 H new ATOM 0 HB3 SER A 64 -2.645 5.040 -6.661 1.00 0.00 H new ATOM 0 HG SER A 64 -3.142 2.538 -5.394 1.00 0.00 H new