USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 312 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 Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -1.38 K(o=-1.4,f=-2.7) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.129 X(o=-0.13,f=-0.23) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.0201 USER MOD Single : A 35 GLN : amide:sc= -0.0326 K(o=-0.033,f=-1.4) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 56 N ALA A 5 1.340 -0.131 -6.421 1.00 42.32 N ATOM 57 CA ALA A 5 2.307 0.141 -7.478 1.00 11.32 C ATOM 58 C ALA A 5 2.033 -0.719 -8.707 1.00 1.40 C ATOM 59 O ALA A 5 2.252 -0.289 -9.840 1.00 14.42 O ATOM 60 CB ALA A 5 3.722 -0.094 -6.971 1.00 43.25 C ATOM 0 HA ALA A 5 2.206 1.187 -7.769 1.00 11.32 H new ATOM 0 HB1 ALA A 5 4.434 0.113 -7.770 1.00 43.25 H new ATOM 0 HB2 ALA A 5 3.921 0.567 -6.128 1.00 43.25 H new ATOM 0 HB3 ALA A 5 3.826 -1.131 -6.651 1.00 43.25 H new ATOM 66 N LYS A 6 1.554 -1.936 -8.477 1.00 20.44 N ATOM 67 CA LYS A 6 1.249 -2.858 -9.565 1.00 4.22 C ATOM 68 C LYS A 6 0.284 -2.224 -10.560 1.00 55.55 C ATOM 69 O LYS A 6 0.500 -2.278 -11.772 1.00 1.01 O ATOM 70 CB LYS A 6 0.651 -4.153 -9.011 1.00 54.13 C ATOM 71 CG LYS A 6 1.686 -5.225 -8.720 1.00 34.54 C ATOM 72 CD LYS A 6 1.232 -6.148 -7.601 1.00 24.15 C ATOM 73 CE LYS A 6 1.752 -5.682 -6.249 1.00 70.11 C ATOM 74 NZ LYS A 6 1.222 -6.515 -5.134 1.00 13.50 N ATOM 0 H LYS A 6 1.368 -2.308 -7.546 1.00 20.44 H new ATOM 0 HA LYS A 6 2.179 -3.088 -10.085 1.00 4.22 H new ATOM 0 HB2 LYS A 6 0.105 -3.928 -8.095 1.00 54.13 H new ATOM 0 HB3 LYS A 6 -0.073 -4.544 -9.726 1.00 54.13 H new ATOM 0 HG2 LYS A 6 1.871 -5.808 -9.622 1.00 34.54 H new ATOM 0 HG3 LYS A 6 2.630 -4.755 -8.445 1.00 34.54 H new ATOM 0 HD2 LYS A 6 0.143 -6.187 -7.579 1.00 24.15 H new ATOM 0 HD3 LYS A 6 1.584 -7.161 -7.798 1.00 24.15 H new ATOM 0 HE2 LYS A 6 2.841 -5.721 -6.246 1.00 70.11 H new ATOM 0 HE3 LYS A 6 1.470 -4.641 -6.091 1.00 70.11 H new ATOM 0 HZ1 LYS A 6 1.599 -6.166 -4.230 1.00 13.50 H new ATOM 0 HZ2 LYS A 6 0.184 -6.458 -5.121 1.00 13.50 H new ATOM 0 HZ3 LYS A 6 1.512 -7.504 -5.271 1.00 13.50 H new ATOM 88 N LEU A 7 -0.781 -1.621 -10.043 1.00 35.40 N ATOM 89 CA LEU A 7 -1.780 -0.975 -10.887 1.00 13.30 C ATOM 90 C LEU A 7 -1.302 0.401 -11.340 1.00 51.00 C ATOM 91 O LEU A 7 -1.654 0.866 -12.424 1.00 51.31 O ATOM 92 CB LEU A 7 -3.106 -0.844 -10.134 1.00 65.32 C ATOM 93 CG LEU A 7 -3.512 -2.044 -9.278 1.00 21.12 C ATOM 94 CD1 LEU A 7 -4.656 -1.673 -8.347 1.00 3.51 C ATOM 95 CD2 LEU A 7 -3.901 -3.222 -10.160 1.00 3.42 C ATOM 0 H LEU A 7 -0.975 -1.566 -9.043 1.00 35.40 H new ATOM 0 HA LEU A 7 -1.930 -1.597 -11.770 1.00 13.30 H new ATOM 0 HB2 LEU A 7 -3.050 0.034 -9.490 1.00 65.32 H new ATOM 0 HB3 LEU A 7 -3.897 -0.657 -10.861 1.00 65.32 H new ATOM 0 HG LEU A 7 -2.656 -2.338 -8.670 1.00 21.12 H new ATOM 0 HD11 LEU A 7 -4.931 -2.539 -7.746 1.00 3.51 H new ATOM 0 HD12 LEU A 7 -4.343 -0.861 -7.691 1.00 3.51 H new ATOM 0 HD13 LEU A 7 -5.515 -1.352 -8.936 1.00 3.51 H new ATOM 0 HD21 LEU A 7 -4.187 -4.067 -9.533 1.00 3.42 H new ATOM 0 HD22 LEU A 7 -4.741 -2.940 -10.794 1.00 3.42 H new ATOM 0 HD23 LEU A 7 -3.054 -3.504 -10.785 1.00 3.42 H new ATOM 107 N VAL A 8 -0.496 1.047 -10.503 1.00 61.24 N ATOM 108 CA VAL A 8 0.034 2.368 -10.819 1.00 32.00 C ATOM 109 C VAL A 8 1.035 2.299 -11.967 1.00 33.11 C ATOM 110 O VAL A 8 1.225 3.271 -12.697 1.00 62.00 O ATOM 111 CB VAL A 8 0.717 3.006 -9.595 1.00 13.03 C ATOM 112 CG1 VAL A 8 1.261 4.383 -9.944 1.00 30.22 C ATOM 113 CG2 VAL A 8 -0.254 3.088 -8.426 1.00 61.12 C ATOM 0 H VAL A 8 -0.196 0.677 -9.601 1.00 61.24 H new ATOM 0 HA VAL A 8 -0.813 2.986 -11.116 1.00 32.00 H new ATOM 0 HB VAL A 8 1.555 2.375 -9.299 1.00 13.03 H new ATOM 0 HG11 VAL A 8 1.740 4.818 -9.067 1.00 30.22 H new ATOM 0 HG12 VAL A 8 1.991 4.293 -10.749 1.00 30.22 H new ATOM 0 HG13 VAL A 8 0.443 5.026 -10.267 1.00 30.22 H new ATOM 0 HG21 VAL A 8 0.245 3.541 -7.570 1.00 61.12 H new ATOM 0 HG22 VAL A 8 -1.113 3.696 -8.709 1.00 61.12 H new ATOM 0 HG23 VAL A 8 -0.590 2.086 -8.161 1.00 61.12 H new ATOM 123 N ALA A 9 1.672 1.143 -12.120 1.00 74.35 N ATOM 124 CA ALA A 9 2.652 0.945 -13.181 1.00 55.44 C ATOM 125 C ALA A 9 2.043 1.231 -14.550 1.00 64.34 C ATOM 126 O ALA A 9 2.755 1.551 -15.503 1.00 33.10 O ATOM 127 CB ALA A 9 3.205 -0.471 -13.132 1.00 74.22 C ATOM 0 H ALA A 9 1.527 0.329 -11.523 1.00 74.35 H new ATOM 0 HA ALA A 9 3.470 1.647 -13.022 1.00 55.44 H new ATOM 0 HB1 ALA A 9 3.935 -0.604 -13.930 1.00 74.22 H new ATOM 0 HB2 ALA A 9 3.685 -0.641 -12.168 1.00 74.22 H new ATOM 0 HB3 ALA A 9 2.391 -1.184 -13.262 1.00 74.22 H new ATOM 133 N LYS A 10 0.723 1.112 -14.643 1.00 22.15 N ATOM 134 CA LYS A 10 0.018 1.357 -15.895 1.00 0.41 C ATOM 135 C LYS A 10 -0.853 2.606 -15.793 1.00 63.33 C ATOM 136 O LYS A 10 -0.947 3.388 -16.740 1.00 22.34 O ATOM 137 CB LYS A 10 -0.846 0.149 -16.263 1.00 64.21 C ATOM 138 CG LYS A 10 -0.115 -1.178 -16.151 1.00 44.24 C ATOM 139 CD LYS A 10 -0.765 -2.247 -17.013 1.00 31.32 C ATOM 140 CE LYS A 10 0.163 -3.433 -17.225 1.00 24.11 C ATOM 141 NZ LYS A 10 -0.116 -4.134 -18.509 1.00 11.30 N ATOM 0 H LYS A 10 0.119 0.847 -13.865 1.00 22.15 H new ATOM 0 HA LYS A 10 0.761 1.516 -16.676 1.00 0.41 H new ATOM 0 HB2 LYS A 10 -1.722 0.128 -15.614 1.00 64.21 H new ATOM 0 HB3 LYS A 10 -1.209 0.270 -17.284 1.00 64.21 H new ATOM 0 HG2 LYS A 10 0.924 -1.048 -16.453 1.00 44.24 H new ATOM 0 HG3 LYS A 10 -0.107 -1.503 -15.111 1.00 44.24 H new ATOM 0 HD2 LYS A 10 -1.687 -2.585 -16.541 1.00 31.32 H new ATOM 0 HD3 LYS A 10 -1.039 -1.821 -17.978 1.00 31.32 H new ATOM 0 HE2 LYS A 10 1.198 -3.090 -17.216 1.00 24.11 H new ATOM 0 HE3 LYS A 10 0.052 -4.133 -16.397 1.00 24.11 H new ATOM 0 HZ1 LYS A 10 0.538 -4.936 -18.616 1.00 11.30 H new ATOM 0 HZ2 LYS A 10 -1.096 -4.483 -18.508 1.00 11.30 H new ATOM 0 HZ3 LYS A 10 0.015 -3.473 -19.301 1.00 11.30 H new ATOM 155 N PHE A 11 -1.487 2.787 -14.640 1.00 5.25 N ATOM 156 CA PHE A 11 -2.349 3.941 -14.414 1.00 51.25 C ATOM 157 C PHE A 11 -1.522 5.194 -14.142 1.00 24.12 C ATOM 158 O PHE A 11 -1.441 6.092 -14.978 1.00 54.52 O ATOM 159 CB PHE A 11 -3.296 3.676 -13.242 1.00 5.23 C ATOM 160 CG PHE A 11 -4.228 2.522 -13.473 1.00 53.02 C ATOM 161 CD1 PHE A 11 -4.854 2.354 -14.698 1.00 45.32 C ATOM 162 CD2 PHE A 11 -4.480 1.605 -12.465 1.00 54.05 C ATOM 163 CE1 PHE A 11 -5.712 1.293 -14.915 1.00 33.03 C ATOM 164 CE2 PHE A 11 -5.338 0.542 -12.676 1.00 63.32 C ATOM 165 CZ PHE A 11 -5.955 0.386 -13.902 1.00 14.11 C ATOM 0 H PHE A 11 -1.420 2.149 -13.847 1.00 5.25 H new ATOM 0 HA PHE A 11 -2.937 4.105 -15.317 1.00 51.25 H new ATOM 0 HB2 PHE A 11 -2.707 3.483 -12.346 1.00 5.23 H new ATOM 0 HB3 PHE A 11 -3.883 4.574 -13.050 1.00 5.23 H new ATOM 0 HD1 PHE A 11 -4.669 3.061 -15.493 1.00 45.32 H new ATOM 0 HD2 PHE A 11 -4.001 1.722 -11.504 1.00 54.05 H new ATOM 0 HE1 PHE A 11 -6.192 1.173 -15.875 1.00 33.03 H new ATOM 0 HE2 PHE A 11 -5.526 -0.166 -11.883 1.00 63.32 H new ATOM 0 HZ PHE A 11 -6.626 -0.444 -14.068 1.00 14.11 H new ATOM 175 N GLY A 12 -0.908 5.246 -12.963 1.00 64.45 N ATOM 176 CA GLY A 12 -0.095 6.392 -12.600 1.00 61.22 C ATOM 177 C GLY A 12 -0.645 7.135 -11.399 1.00 2.00 C ATOM 178 O GLY A 12 -1.703 6.786 -10.876 1.00 53.23 O ATOM 0 H GLY A 12 -0.959 4.515 -12.253 1.00 64.45 H new ATOM 0 HA2 GLY A 12 0.920 6.060 -12.384 1.00 61.22 H new ATOM 0 HA3 GLY A 12 -0.034 7.074 -13.448 1.00 61.22 H new ATOM 182 N TRP A 13 0.076 8.160 -10.960 1.00 14.45 N ATOM 183 CA TRP A 13 -0.346 8.954 -9.810 1.00 60.25 C ATOM 184 C TRP A 13 -1.593 9.768 -10.139 1.00 24.20 C ATOM 185 O TRP A 13 -2.597 9.723 -9.429 1.00 33.12 O ATOM 186 CB TRP A 13 0.783 9.884 -9.365 1.00 43.44 C ATOM 187 CG TRP A 13 2.150 9.315 -9.601 1.00 53.51 C ATOM 188 CD1 TRP A 13 3.133 9.844 -10.388 1.00 31.10 C ATOM 189 CD2 TRP A 13 2.682 8.108 -9.047 1.00 24.33 C ATOM 190 NE1 TRP A 13 4.245 9.037 -10.356 1.00 52.21 N ATOM 191 CE2 TRP A 13 3.994 7.966 -9.540 1.00 3.22 C ATOM 192 CE3 TRP A 13 2.180 7.133 -8.180 1.00 51.23 C ATOM 193 CZ2 TRP A 13 4.807 6.889 -9.195 1.00 54.22 C ATOM 194 CZ3 TRP A 13 2.987 6.065 -7.839 1.00 62.25 C ATOM 195 CH2 TRP A 13 4.289 5.950 -8.345 1.00 71.13 C ATOM 0 H TRP A 13 0.955 8.461 -11.382 1.00 14.45 H new ATOM 0 HA TRP A 13 -0.586 8.270 -8.996 1.00 60.25 H new ATOM 0 HB2 TRP A 13 0.695 10.831 -9.897 1.00 43.44 H new ATOM 0 HB3 TRP A 13 0.667 10.103 -8.304 1.00 43.44 H new ATOM 0 HD1 TRP A 13 3.049 10.761 -10.952 1.00 31.10 H new ATOM 0 HE1 TRP A 13 5.116 9.208 -10.858 1.00 52.21 H new ATOM 0 HE3 TRP A 13 1.179 7.213 -7.784 1.00 51.23 H new ATOM 0 HZ2 TRP A 13 5.810 6.798 -9.584 1.00 54.22 H new ATOM 0 HZ3 TRP A 13 2.608 5.306 -7.171 1.00 62.25 H new ATOM 0 HH2 TRP A 13 4.895 5.104 -8.058 1.00 71.13 H new ATOM 206 N PRO A 14 -1.530 10.530 -11.241 1.00 4.43 N ATOM 207 CA PRO A 14 -2.646 11.368 -11.688 1.00 41.52 C ATOM 208 C PRO A 14 -3.818 10.543 -12.208 1.00 14.44 C ATOM 209 O PRO A 14 -4.896 11.076 -12.474 1.00 43.43 O ATOM 210 CB PRO A 14 -2.034 12.200 -12.819 1.00 34.51 C ATOM 211 CG PRO A 14 -0.903 11.374 -13.327 1.00 1.05 C ATOM 212 CD PRO A 14 -0.364 10.633 -12.135 1.00 22.45 C ATOM 0 HA PRO A 14 -3.058 11.966 -10.875 1.00 41.52 H new ATOM 0 HB2 PRO A 14 -2.764 12.398 -13.604 1.00 34.51 H new ATOM 0 HB3 PRO A 14 -1.686 13.167 -12.456 1.00 34.51 H new ATOM 0 HG2 PRO A 14 -1.241 10.681 -14.097 1.00 1.05 H new ATOM 0 HG3 PRO A 14 -0.133 12.001 -13.778 1.00 1.05 H new ATOM 0 HD2 PRO A 14 0.018 9.650 -12.412 1.00 22.45 H new ATOM 0 HD3 PRO A 14 0.457 11.173 -11.664 1.00 22.45 H new ATOM 220 N PHE A 15 -3.602 9.240 -12.349 1.00 31.24 N ATOM 221 CA PHE A 15 -4.641 8.341 -12.837 1.00 34.23 C ATOM 222 C PHE A 15 -5.263 7.553 -11.687 1.00 53.31 C ATOM 223 O PHE A 15 -6.477 7.350 -11.645 1.00 51.50 O ATOM 224 CB PHE A 15 -4.065 7.378 -13.877 1.00 31.33 C ATOM 225 CG PHE A 15 -5.079 6.896 -14.874 1.00 74.50 C ATOM 226 CD1 PHE A 15 -5.825 5.754 -14.627 1.00 51.21 C ATOM 227 CD2 PHE A 15 -5.287 7.583 -16.059 1.00 4.31 C ATOM 228 CE1 PHE A 15 -6.760 5.308 -15.543 1.00 25.14 C ATOM 229 CE2 PHE A 15 -6.220 7.142 -16.978 1.00 1.12 C ATOM 230 CZ PHE A 15 -6.956 6.002 -16.720 1.00 53.40 C ATOM 0 H PHE A 15 -2.716 8.783 -12.132 1.00 31.24 H new ATOM 0 HA PHE A 15 -5.419 8.945 -13.303 1.00 34.23 H new ATOM 0 HB2 PHE A 15 -3.252 7.873 -14.408 1.00 31.33 H new ATOM 0 HB3 PHE A 15 -3.634 6.518 -13.365 1.00 31.33 H new ATOM 0 HD1 PHE A 15 -5.674 5.206 -13.708 1.00 51.21 H new ATOM 0 HD2 PHE A 15 -4.713 8.474 -16.267 1.00 4.31 H new ATOM 0 HE1 PHE A 15 -7.336 4.418 -15.338 1.00 25.14 H new ATOM 0 HE2 PHE A 15 -6.374 7.688 -17.897 1.00 1.12 H new ATOM 0 HZ PHE A 15 -7.684 5.654 -17.438 1.00 53.40 H new ATOM 240 N ILE A 16 -4.423 7.112 -10.758 1.00 23.15 N ATOM 241 CA ILE A 16 -4.889 6.347 -9.608 1.00 12.44 C ATOM 242 C ILE A 16 -5.633 7.239 -8.619 1.00 44.52 C ATOM 243 O ILE A 16 -6.434 6.762 -7.816 1.00 13.10 O ATOM 244 CB ILE A 16 -3.721 5.656 -8.880 1.00 12.02 C ATOM 245 CG1 ILE A 16 -4.253 4.648 -7.859 1.00 61.43 C ATOM 246 CG2 ILE A 16 -2.835 6.689 -8.200 1.00 12.03 C ATOM 247 CD1 ILE A 16 -3.408 3.398 -7.748 1.00 4.02 C ATOM 0 H ILE A 16 -3.416 7.271 -10.779 1.00 23.15 H new ATOM 0 HA ILE A 16 -5.569 5.586 -9.991 1.00 12.44 H new ATOM 0 HB ILE A 16 -3.121 5.119 -9.615 1.00 12.02 H new ATOM 0 HG12 ILE A 16 -4.308 5.128 -6.882 1.00 61.43 H new ATOM 0 HG13 ILE A 16 -5.270 4.367 -8.134 1.00 61.43 H new ATOM 0 HG21 ILE A 16 -2.014 6.185 -7.690 1.00 12.03 H new ATOM 0 HG22 ILE A 16 -2.433 7.372 -8.948 1.00 12.03 H new ATOM 0 HG23 ILE A 16 -3.423 7.251 -7.474 1.00 12.03 H new ATOM 0 HD11 ILE A 16 -3.844 2.729 -7.006 1.00 4.02 H new ATOM 0 HD12 ILE A 16 -3.373 2.895 -8.715 1.00 4.02 H new ATOM 0 HD13 ILE A 16 -2.397 3.668 -7.443 1.00 4.02 H new ATOM 259 N LYS A 17 -5.363 8.539 -8.685 1.00 24.23 N ATOM 260 CA LYS A 17 -6.007 9.500 -7.798 1.00 54.33 C ATOM 261 C LYS A 17 -7.429 9.801 -8.264 1.00 4.35 C ATOM 262 O LYS A 17 -8.198 10.456 -7.560 1.00 21.03 O ATOM 263 CB LYS A 17 -5.194 10.795 -7.739 1.00 0.34 C ATOM 264 CG LYS A 17 -5.084 11.507 -9.076 1.00 70.41 C ATOM 265 CD LYS A 17 -5.979 12.733 -9.131 1.00 13.24 C ATOM 266 CE LYS A 17 -5.283 13.958 -8.557 1.00 64.41 C ATOM 267 NZ LYS A 17 -6.246 15.050 -8.249 1.00 12.34 N ATOM 0 H LYS A 17 -4.702 8.951 -9.344 1.00 24.23 H new ATOM 0 HA LYS A 17 -6.054 9.062 -6.801 1.00 54.33 H new ATOM 0 HB2 LYS A 17 -5.652 11.469 -7.015 1.00 0.34 H new ATOM 0 HB3 LYS A 17 -4.192 10.569 -7.374 1.00 0.34 H new ATOM 0 HG2 LYS A 17 -4.049 11.803 -9.247 1.00 70.41 H new ATOM 0 HG3 LYS A 17 -5.356 10.821 -9.878 1.00 70.41 H new ATOM 0 HD2 LYS A 17 -6.268 12.928 -10.164 1.00 13.24 H new ATOM 0 HD3 LYS A 17 -6.896 12.540 -8.575 1.00 13.24 H new ATOM 0 HE2 LYS A 17 -4.748 13.679 -7.649 1.00 64.41 H new ATOM 0 HE3 LYS A 17 -4.539 14.319 -9.267 1.00 64.41 H new ATOM 0 HZ1 LYS A 17 -5.732 15.866 -7.860 1.00 12.34 H new ATOM 0 HZ2 LYS A 17 -6.739 15.334 -9.120 1.00 12.34 H new ATOM 0 HZ3 LYS A 17 -6.941 14.714 -7.552 1.00 12.34 H new ATOM 281 N LYS A 18 -7.772 9.318 -9.453 1.00 3.13 N ATOM 282 CA LYS A 18 -9.101 9.532 -10.012 1.00 12.44 C ATOM 283 C LYS A 18 -10.045 8.399 -9.621 1.00 43.23 C ATOM 284 O LYS A 18 -11.261 8.582 -9.566 1.00 70.22 O ATOM 285 CB LYS A 18 -9.024 9.644 -11.536 1.00 13.01 C ATOM 286 CG LYS A 18 -8.235 10.849 -12.019 1.00 34.15 C ATOM 287 CD LYS A 18 -8.135 10.879 -13.534 1.00 53.24 C ATOM 288 CE LYS A 18 -9.320 11.602 -14.157 1.00 2.31 C ATOM 289 NZ LYS A 18 -9.120 13.078 -14.177 1.00 75.14 N ATOM 0 H LYS A 18 -7.147 8.775 -10.049 1.00 3.13 H new ATOM 0 HA LYS A 18 -9.493 10.464 -9.605 1.00 12.44 H new ATOM 0 HB2 LYS A 18 -8.568 8.738 -11.936 1.00 13.01 H new ATOM 0 HB3 LYS A 18 -10.035 9.697 -11.939 1.00 13.01 H new ATOM 0 HG2 LYS A 18 -8.713 11.763 -11.667 1.00 34.15 H new ATOM 0 HG3 LYS A 18 -7.234 10.826 -11.588 1.00 34.15 H new ATOM 0 HD2 LYS A 18 -7.210 11.374 -13.829 1.00 53.24 H new ATOM 0 HD3 LYS A 18 -8.087 9.860 -13.917 1.00 53.24 H new ATOM 0 HE2 LYS A 18 -9.471 11.242 -15.175 1.00 2.31 H new ATOM 0 HE3 LYS A 18 -10.225 11.365 -13.597 1.00 2.31 H new ATOM 0 HZ1 LYS A 18 -9.949 13.535 -14.609 1.00 75.14 H new ATOM 0 HZ2 LYS A 18 -9.001 13.425 -13.204 1.00 75.14 H new ATOM 0 HZ3 LYS A 18 -8.271 13.306 -14.732 1.00 75.14 H new ATOM 303 N PHE A 19 -9.476 7.229 -9.350 1.00 12.12 N ATOM 304 CA PHE A 19 -10.267 6.066 -8.964 1.00 1.22 C ATOM 305 C PHE A 19 -9.661 5.377 -7.744 1.00 55.24 C ATOM 306 O PHE A 19 -9.832 4.174 -7.549 1.00 73.42 O ATOM 307 CB PHE A 19 -10.361 5.078 -10.128 1.00 22.31 C ATOM 308 CG PHE A 19 -11.295 5.521 -11.217 1.00 51.21 C ATOM 309 CD1 PHE A 19 -10.999 6.631 -11.992 1.00 75.24 C ATOM 310 CD2 PHE A 19 -12.469 4.829 -11.465 1.00 73.33 C ATOM 311 CE1 PHE A 19 -11.857 7.041 -12.996 1.00 1.52 C ATOM 312 CE2 PHE A 19 -13.330 5.234 -12.468 1.00 12.45 C ATOM 313 CZ PHE A 19 -13.024 6.343 -13.233 1.00 33.22 C ATOM 0 H PHE A 19 -8.471 7.061 -9.390 1.00 12.12 H new ATOM 0 HA PHE A 19 -11.269 6.408 -8.706 1.00 1.22 H new ATOM 0 HB2 PHE A 19 -9.367 4.931 -10.550 1.00 22.31 H new ATOM 0 HB3 PHE A 19 -10.692 4.111 -9.748 1.00 22.31 H new ATOM 0 HD1 PHE A 19 -10.088 7.182 -11.810 1.00 75.24 H new ATOM 0 HD2 PHE A 19 -12.715 3.963 -10.868 1.00 73.33 H new ATOM 0 HE1 PHE A 19 -11.614 7.907 -13.594 1.00 1.52 H new ATOM 0 HE2 PHE A 19 -14.241 4.684 -12.653 1.00 12.45 H new ATOM 0 HZ PHE A 19 -13.697 6.663 -14.015 1.00 33.22 H new ATOM 323 N TYR A 20 -8.953 6.149 -6.928 1.00 32.15 N ATOM 324 CA TYR A 20 -8.319 5.614 -5.729 1.00 33.45 C ATOM 325 C TYR A 20 -9.366 5.144 -4.722 1.00 43.24 C ATOM 326 O TYR A 20 -9.101 4.273 -3.894 1.00 11.04 O ATOM 327 CB TYR A 20 -7.417 6.670 -5.088 1.00 15.10 C ATOM 328 CG TYR A 20 -6.022 6.172 -4.785 1.00 15.14 C ATOM 329 CD1 TYR A 20 -5.819 4.918 -4.222 1.00 4.12 C ATOM 330 CD2 TYR A 20 -4.909 6.955 -5.060 1.00 5.53 C ATOM 331 CE1 TYR A 20 -4.546 4.459 -3.942 1.00 61.02 C ATOM 332 CE2 TYR A 20 -3.632 6.504 -4.785 1.00 33.01 C ATOM 333 CZ TYR A 20 -3.456 5.255 -4.226 1.00 51.30 C ATOM 334 OH TYR A 20 -2.186 4.803 -3.949 1.00 74.44 O ATOM 0 H TYR A 20 -8.804 7.147 -7.075 1.00 32.15 H new ATOM 0 HA TYR A 20 -7.712 4.757 -6.022 1.00 33.45 H new ATOM 0 HB2 TYR A 20 -7.350 7.531 -5.754 1.00 15.10 H new ATOM 0 HB3 TYR A 20 -7.879 7.017 -4.164 1.00 15.10 H new ATOM 0 HD1 TYR A 20 -6.670 4.292 -4.000 1.00 4.12 H new ATOM 0 HD2 TYR A 20 -5.044 7.934 -5.496 1.00 5.53 H new ATOM 0 HE1 TYR A 20 -4.405 3.482 -3.503 1.00 61.02 H new ATOM 0 HE2 TYR A 20 -2.777 7.126 -5.006 1.00 33.01 H new ATOM 0 HH TYR A 20 -1.532 5.484 -4.210 1.00 74.44 H new ATOM 344 N LYS A 21 -10.557 5.728 -4.802 1.00 24.04 N ATOM 345 CA LYS A 21 -11.646 5.370 -3.901 1.00 0.42 C ATOM 346 C LYS A 21 -12.087 3.928 -4.126 1.00 72.24 C ATOM 347 O LYS A 21 -12.499 3.243 -3.191 1.00 33.50 O ATOM 348 CB LYS A 21 -12.833 6.315 -4.102 1.00 42.32 C ATOM 349 CG LYS A 21 -13.937 6.133 -3.075 1.00 4.01 C ATOM 350 CD LYS A 21 -15.070 7.121 -3.293 1.00 74.34 C ATOM 351 CE LYS A 21 -14.788 8.452 -2.614 1.00 53.25 C ATOM 352 NZ LYS A 21 -15.877 9.439 -2.855 1.00 13.10 N ATOM 0 H LYS A 21 -10.792 6.451 -5.482 1.00 24.04 H new ATOM 0 HA LYS A 21 -11.283 5.465 -2.878 1.00 0.42 H new ATOM 0 HB2 LYS A 21 -12.478 7.345 -4.062 1.00 42.32 H new ATOM 0 HB3 LYS A 21 -13.246 6.159 -5.099 1.00 42.32 H new ATOM 0 HG2 LYS A 21 -14.324 5.116 -3.132 1.00 4.01 H new ATOM 0 HG3 LYS A 21 -13.528 6.262 -2.073 1.00 4.01 H new ATOM 0 HD2 LYS A 21 -15.215 7.280 -4.362 1.00 74.34 H new ATOM 0 HD3 LYS A 21 -15.999 6.703 -2.904 1.00 74.34 H new ATOM 0 HE2 LYS A 21 -14.671 8.295 -1.542 1.00 53.25 H new ATOM 0 HE3 LYS A 21 -13.845 8.855 -2.982 1.00 53.25 H new ATOM 0 HZ1 LYS A 21 -15.647 10.333 -2.376 1.00 13.10 H new ATOM 0 HZ2 LYS A 21 -15.972 9.608 -3.877 1.00 13.10 H new ATOM 0 HZ3 LYS A 21 -16.773 9.066 -2.481 1.00 13.10 H new ATOM 366 N GLN A 22 -11.996 3.474 -5.372 1.00 73.13 N ATOM 367 CA GLN A 22 -12.386 2.112 -5.719 1.00 2.20 C ATOM 368 C GLN A 22 -11.175 1.185 -5.727 1.00 20.11 C ATOM 369 O GLN A 22 -11.211 0.096 -5.153 1.00 13.11 O ATOM 370 CB GLN A 22 -13.071 2.088 -7.086 1.00 62.45 C ATOM 371 CG GLN A 22 -14.184 3.113 -7.228 1.00 0.22 C ATOM 372 CD GLN A 22 -13.937 4.090 -8.361 1.00 35.40 C ATOM 373 OE1 GLN A 22 -12.807 4.520 -8.590 1.00 63.44 O ATOM 374 NE2 GLN A 22 -14.997 4.445 -9.077 1.00 55.43 N ATOM 0 H GLN A 22 -11.656 4.029 -6.158 1.00 73.13 H new ATOM 0 HA GLN A 22 -13.087 1.757 -4.963 1.00 2.20 H new ATOM 0 HB2 GLN A 22 -12.324 2.265 -7.860 1.00 62.45 H new ATOM 0 HB3 GLN A 22 -13.481 1.093 -7.260 1.00 62.45 H new ATOM 0 HG2 GLN A 22 -15.129 2.597 -7.398 1.00 0.22 H new ATOM 0 HG3 GLN A 22 -14.286 3.665 -6.293 1.00 0.22 H new ATOM 0 HE21 GLN A 22 -15.916 4.063 -8.852 1.00 55.43 H new ATOM 0 HE22 GLN A 22 -14.893 5.099 -9.853 1.00 55.43 H new ATOM 383 N ILE A 23 -10.105 1.623 -6.381 1.00 4.33 N ATOM 384 CA ILE A 23 -8.883 0.833 -6.462 1.00 61.53 C ATOM 385 C ILE A 23 -8.427 0.380 -5.079 1.00 54.30 C ATOM 386 O ILE A 23 -8.276 -0.814 -4.824 1.00 64.03 O ATOM 387 CB ILE A 23 -7.744 1.624 -7.132 1.00 61.43 C ATOM 388 CG1 ILE A 23 -8.145 2.035 -8.550 1.00 62.15 C ATOM 389 CG2 ILE A 23 -6.467 0.797 -7.156 1.00 31.43 C ATOM 390 CD1 ILE A 23 -7.451 3.289 -9.035 1.00 32.12 C ATOM 0 H ILE A 23 -10.059 2.521 -6.863 1.00 4.33 H new ATOM 0 HA ILE A 23 -9.114 -0.042 -7.070 1.00 61.53 H new ATOM 0 HB ILE A 23 -7.558 2.527 -6.551 1.00 61.43 H new ATOM 0 HG12 ILE A 23 -7.919 1.217 -9.234 1.00 62.15 H new ATOM 0 HG13 ILE A 23 -9.223 2.190 -8.583 1.00 62.15 H new ATOM 0 HG21 ILE A 23 -5.671 1.370 -7.633 1.00 31.43 H new ATOM 0 HG22 ILE A 23 -6.175 0.549 -6.136 1.00 31.43 H new ATOM 0 HG23 ILE A 23 -6.639 -0.122 -7.717 1.00 31.43 H new ATOM 0 HD11 ILE A 23 -7.783 3.521 -10.047 1.00 32.12 H new ATOM 0 HD12 ILE A 23 -7.697 4.120 -8.373 1.00 32.12 H new ATOM 0 HD13 ILE A 23 -6.372 3.131 -9.034 1.00 32.12 H new ATOM 402 N MET A 24 -8.213 1.343 -4.189 1.00 3.34 N ATOM 403 CA MET A 24 -7.777 1.044 -2.829 1.00 75.44 C ATOM 404 C MET A 24 -8.754 0.094 -2.143 1.00 12.43 C ATOM 405 O MET A 24 -8.383 -0.631 -1.221 1.00 20.14 O ATOM 406 CB MET A 24 -7.645 2.333 -2.017 1.00 53.43 C ATOM 407 CG MET A 24 -7.323 2.098 -0.551 1.00 21.34 C ATOM 408 SD MET A 24 -7.124 3.634 0.372 1.00 30.24 S ATOM 409 CE MET A 24 -8.776 3.851 1.028 1.00 14.04 C ATOM 0 H MET A 24 -8.334 2.337 -4.384 1.00 3.34 H new ATOM 0 HA MET A 24 -6.803 0.558 -2.885 1.00 75.44 H new ATOM 0 HB2 MET A 24 -6.863 2.952 -2.457 1.00 53.43 H new ATOM 0 HB3 MET A 24 -8.576 2.896 -2.090 1.00 53.43 H new ATOM 0 HG2 MET A 24 -8.119 1.507 -0.098 1.00 21.34 H new ATOM 0 HG3 MET A 24 -6.408 1.511 -0.474 1.00 21.34 H new ATOM 0 HE1 MET A 24 -8.814 4.763 1.625 1.00 14.04 H new ATOM 0 HE2 MET A 24 -9.487 3.926 0.205 1.00 14.04 H new ATOM 0 HE3 MET A 24 -9.034 2.997 1.654 1.00 14.04 H new ATOM 419 N GLN A 25 -10.003 0.106 -2.598 1.00 62.32 N ATOM 420 CA GLN A 25 -11.032 -0.754 -2.026 1.00 31.10 C ATOM 421 C GLN A 25 -10.962 -2.157 -2.620 1.00 4.00 C ATOM 422 O GLN A 25 -11.339 -3.135 -1.975 1.00 22.35 O ATOM 423 CB GLN A 25 -12.419 -0.155 -2.266 1.00 43.43 C ATOM 424 CG GLN A 25 -12.870 0.795 -1.168 1.00 63.12 C ATOM 425 CD GLN A 25 -13.115 0.088 0.150 1.00 11.02 C ATOM 426 OE1 GLN A 25 -12.251 0.068 1.027 1.00 20.22 O ATOM 427 NE2 GLN A 25 -14.298 -0.497 0.297 1.00 11.14 N ATOM 0 H GLN A 25 -10.326 0.701 -3.360 1.00 62.32 H new ATOM 0 HA GLN A 25 -10.855 -0.824 -0.953 1.00 31.10 H new ATOM 0 HB2 GLN A 25 -12.416 0.378 -3.217 1.00 43.43 H new ATOM 0 HB3 GLN A 25 -13.144 -0.964 -2.356 1.00 43.43 H new ATOM 0 HG2 GLN A 25 -12.113 1.567 -1.027 1.00 63.12 H new ATOM 0 HG3 GLN A 25 -13.784 1.299 -1.481 1.00 63.12 H new ATOM 0 HE21 GLN A 25 -14.985 -0.456 -0.456 1.00 11.14 H new ATOM 0 HE22 GLN A 25 -14.520 -0.988 1.163 1.00 11.14 H new ATOM 436 N PHE A 26 -10.477 -2.248 -3.854 1.00 23.11 N ATOM 437 CA PHE A 26 -10.358 -3.532 -4.536 1.00 11.51 C ATOM 438 C PHE A 26 -9.200 -4.345 -3.966 1.00 31.42 C ATOM 439 O PHE A 26 -9.311 -5.558 -3.782 1.00 12.12 O ATOM 440 CB PHE A 26 -10.156 -3.318 -6.037 1.00 62.45 C ATOM 441 CG PHE A 26 -11.408 -2.907 -6.759 1.00 24.05 C ATOM 442 CD1 PHE A 26 -12.593 -3.599 -6.566 1.00 44.44 C ATOM 443 CD2 PHE A 26 -11.399 -1.829 -7.629 1.00 1.01 C ATOM 444 CE1 PHE A 26 -13.746 -3.222 -7.228 1.00 75.50 C ATOM 445 CE2 PHE A 26 -12.550 -1.448 -8.293 1.00 4.00 C ATOM 446 CZ PHE A 26 -13.724 -2.146 -8.093 1.00 75.33 C ATOM 0 H PHE A 26 -10.160 -1.448 -4.402 1.00 23.11 H new ATOM 0 HA PHE A 26 -11.282 -4.088 -4.376 1.00 11.51 H new ATOM 0 HB2 PHE A 26 -9.392 -2.555 -6.187 1.00 62.45 H new ATOM 0 HB3 PHE A 26 -9.777 -4.239 -6.479 1.00 62.45 H new ATOM 0 HD1 PHE A 26 -12.616 -4.442 -5.891 1.00 44.44 H new ATOM 0 HD2 PHE A 26 -10.483 -1.280 -7.790 1.00 1.01 H new ATOM 0 HE1 PHE A 26 -14.664 -3.769 -7.069 1.00 75.50 H new ATOM 0 HE2 PHE A 26 -12.531 -0.605 -8.968 1.00 4.00 H new ATOM 0 HZ PHE A 26 -14.624 -1.851 -8.612 1.00 75.33 H new ATOM 456 N ILE A 27 -8.090 -3.670 -3.689 1.00 41.11 N ATOM 457 CA ILE A 27 -6.912 -4.329 -3.140 1.00 22.42 C ATOM 458 C ILE A 27 -7.230 -5.006 -1.811 1.00 11.13 C ATOM 459 O ILE A 27 -7.043 -6.212 -1.655 1.00 51.25 O ATOM 460 CB ILE A 27 -5.755 -3.334 -2.932 1.00 62.34 C ATOM 461 CG1 ILE A 27 -5.383 -2.667 -4.258 1.00 70.33 C ATOM 462 CG2 ILE A 27 -4.549 -4.042 -2.333 1.00 2.34 C ATOM 463 CD1 ILE A 27 -4.969 -3.648 -5.333 1.00 31.21 C ATOM 0 H ILE A 27 -7.982 -2.666 -3.836 1.00 41.11 H new ATOM 0 HA ILE A 27 -6.606 -5.083 -3.865 1.00 22.42 H new ATOM 0 HB ILE A 27 -6.081 -2.561 -2.236 1.00 62.34 H new ATOM 0 HG12 ILE A 27 -6.234 -2.087 -4.615 1.00 70.33 H new ATOM 0 HG13 ILE A 27 -4.568 -1.964 -4.086 1.00 70.33 H new ATOM 0 HG21 ILE A 27 -3.740 -3.326 -2.192 1.00 2.34 H new ATOM 0 HG22 ILE A 27 -4.822 -4.475 -1.371 1.00 2.34 H new ATOM 0 HG23 ILE A 27 -4.220 -4.833 -3.007 1.00 2.34 H new ATOM 0 HD11 ILE A 27 -4.720 -3.105 -6.245 1.00 31.21 H new ATOM 0 HD12 ILE A 27 -4.098 -4.211 -4.996 1.00 31.21 H new ATOM 0 HD13 ILE A 27 -5.790 -4.336 -5.534 1.00 31.21 H new ATOM 475 N GLY A 28 -7.714 -4.220 -0.854 1.00 13.13 N ATOM 476 CA GLY A 28 -8.053 -4.761 0.450 1.00 41.42 C ATOM 477 C GLY A 28 -9.187 -5.764 0.384 1.00 31.13 C ATOM 478 O GLY A 28 -9.369 -6.564 1.301 1.00 31.34 O ATOM 0 H GLY A 28 -7.877 -3.219 -0.958 1.00 13.13 H new ATOM 0 HA2 GLY A 28 -7.174 -5.239 0.881 1.00 41.42 H new ATOM 0 HA3 GLY A 28 -8.332 -3.945 1.117 1.00 41.42 H new ATOM 482 N GLN A 29 -9.952 -5.720 -0.702 1.00 31.23 N ATOM 483 CA GLN A 29 -11.076 -6.632 -0.881 1.00 51.50 C ATOM 484 C GLN A 29 -10.589 -8.034 -1.231 1.00 54.24 C ATOM 485 O GLN A 29 -11.274 -9.022 -0.972 1.00 30.43 O ATOM 486 CB GLN A 29 -12.010 -6.114 -1.977 1.00 24.21 C ATOM 487 CG GLN A 29 -13.091 -7.106 -2.374 1.00 23.53 C ATOM 488 CD GLN A 29 -14.380 -6.428 -2.794 1.00 23.13 C ATOM 489 OE1 GLN A 29 -14.554 -6.068 -3.958 1.00 53.12 O ATOM 490 NE2 GLN A 29 -15.292 -6.250 -1.845 1.00 62.22 N ATOM 0 H GLN A 29 -9.814 -5.063 -1.470 1.00 31.23 H new ATOM 0 HA GLN A 29 -11.624 -6.683 0.060 1.00 51.50 H new ATOM 0 HB2 GLN A 29 -12.482 -5.193 -1.635 1.00 24.21 H new ATOM 0 HB3 GLN A 29 -11.419 -5.862 -2.857 1.00 24.21 H new ATOM 0 HG2 GLN A 29 -12.727 -7.725 -3.194 1.00 23.53 H new ATOM 0 HG3 GLN A 29 -13.292 -7.773 -1.536 1.00 23.53 H new ATOM 0 HE21 GLN A 29 -15.105 -6.564 -0.893 1.00 62.22 H new ATOM 0 HE22 GLN A 29 -16.179 -5.799 -2.068 1.00 62.22 H new ATOM 499 N GLY A 30 -9.401 -8.112 -1.824 1.00 35.02 N ATOM 500 CA GLY A 30 -8.844 -9.398 -2.201 1.00 3.33 C ATOM 501 C GLY A 30 -8.889 -9.633 -3.697 1.00 74.14 C ATOM 502 O GLY A 30 -8.854 -10.776 -4.154 1.00 11.21 O ATOM 0 H GLY A 30 -8.815 -7.308 -2.050 1.00 35.02 H new ATOM 0 HA2 GLY A 30 -7.811 -9.458 -1.858 1.00 3.33 H new ATOM 0 HA3 GLY A 30 -9.394 -10.191 -1.695 1.00 3.33 H new ATOM 506 N TRP A 31 -8.970 -8.551 -4.463 1.00 2.45 N ATOM 507 CA TRP A 31 -9.022 -8.645 -5.917 1.00 73.21 C ATOM 508 C TRP A 31 -7.620 -8.751 -6.507 1.00 33.23 C ATOM 509 O TRP A 31 -6.698 -8.061 -6.071 1.00 31.13 O ATOM 510 CB TRP A 31 -9.744 -7.430 -6.502 1.00 34.31 C ATOM 511 CG TRP A 31 -11.221 -7.634 -6.656 1.00 33.24 C ATOM 512 CD1 TRP A 31 -12.009 -8.491 -5.941 1.00 60.34 C ATOM 513 CD2 TRP A 31 -12.086 -6.969 -7.583 1.00 33.52 C ATOM 514 NE1 TRP A 31 -13.312 -8.399 -6.369 1.00 24.41 N ATOM 515 CE2 TRP A 31 -13.386 -7.472 -7.374 1.00 64.24 C ATOM 516 CE3 TRP A 31 -11.890 -5.997 -8.567 1.00 73.22 C ATOM 517 CZ2 TRP A 31 -14.480 -7.035 -8.116 1.00 32.25 C ATOM 518 CZ3 TRP A 31 -12.978 -5.565 -9.302 1.00 43.21 C ATOM 519 CH2 TRP A 31 -14.259 -6.083 -9.073 1.00 14.31 C ATOM 0 H TRP A 31 -9.001 -7.598 -4.101 1.00 2.45 H new ATOM 0 HA TRP A 31 -9.575 -9.548 -6.178 1.00 73.21 H new ATOM 0 HB2 TRP A 31 -9.569 -6.568 -5.859 1.00 34.31 H new ATOM 0 HB3 TRP A 31 -9.314 -7.194 -7.475 1.00 34.31 H new ATOM 0 HD1 TRP A 31 -11.660 -9.144 -5.155 1.00 60.34 H new ATOM 0 HE1 TRP A 31 -14.097 -8.935 -5.998 1.00 24.41 H new ATOM 0 HE3 TRP A 31 -10.906 -5.590 -8.750 1.00 73.22 H new ATOM 0 HZ2 TRP A 31 -15.469 -7.434 -7.942 1.00 32.25 H new ATOM 0 HZ3 TRP A 31 -12.838 -4.815 -10.066 1.00 43.21 H new ATOM 0 HH2 TRP A 31 -15.089 -5.724 -9.664 1.00 14.31 H new ATOM 530 N THR A 32 -7.465 -9.620 -7.501 1.00 50.32 N ATOM 531 CA THR A 32 -6.175 -9.816 -8.150 1.00 22.31 C ATOM 532 C THR A 32 -5.689 -8.530 -8.808 1.00 63.21 C ATOM 533 O THR A 32 -6.402 -7.526 -8.832 1.00 25.41 O ATOM 534 CB THR A 32 -6.244 -10.929 -9.213 1.00 31.13 C ATOM 535 OG1 THR A 32 -6.965 -10.466 -10.360 1.00 61.42 O ATOM 536 CG2 THR A 32 -6.918 -12.172 -8.652 1.00 31.25 C ATOM 0 H THR A 32 -8.217 -10.199 -7.874 1.00 50.32 H new ATOM 0 HA THR A 32 -5.471 -10.111 -7.371 1.00 22.31 H new ATOM 0 HB THR A 32 -5.226 -11.187 -9.504 1.00 31.13 H new ATOM 0 HG1 THR A 32 -7.003 -11.178 -11.032 1.00 61.42 H new ATOM 0 HG21 THR A 32 -6.955 -12.944 -9.421 1.00 31.25 H new ATOM 0 HG22 THR A 32 -6.351 -12.539 -7.796 1.00 31.25 H new ATOM 0 HG23 THR A 32 -7.932 -11.925 -8.336 1.00 31.25 H new ATOM 544 N ILE A 33 -4.472 -8.567 -9.342 1.00 34.43 N ATOM 545 CA ILE A 33 -3.893 -7.404 -10.002 1.00 63.41 C ATOM 546 C ILE A 33 -4.572 -7.137 -11.341 1.00 14.44 C ATOM 547 O ILE A 33 -4.777 -5.985 -11.725 1.00 60.11 O ATOM 548 CB ILE A 33 -2.381 -7.584 -10.234 1.00 23.12 C ATOM 549 CG1 ILE A 33 -1.671 -7.876 -8.910 1.00 41.40 C ATOM 550 CG2 ILE A 33 -1.795 -6.345 -10.893 1.00 40.35 C ATOM 551 CD1 ILE A 33 -1.490 -9.352 -8.634 1.00 5.32 C ATOM 0 H ILE A 33 -3.869 -9.389 -9.330 1.00 34.43 H new ATOM 0 HA ILE A 33 -4.053 -6.553 -9.340 1.00 63.41 H new ATOM 0 HB ILE A 33 -2.229 -8.433 -10.901 1.00 23.12 H new ATOM 0 HG12 ILE A 33 -0.694 -7.393 -8.917 1.00 41.40 H new ATOM 0 HG13 ILE A 33 -2.241 -7.430 -8.095 1.00 41.40 H new ATOM 0 HG21 ILE A 33 -0.726 -6.488 -11.050 1.00 40.35 H new ATOM 0 HG22 ILE A 33 -2.284 -6.178 -11.853 1.00 40.35 H new ATOM 0 HG23 ILE A 33 -1.955 -5.480 -10.249 1.00 40.35 H new ATOM 0 HD11 ILE A 33 -0.980 -9.484 -7.680 1.00 5.32 H new ATOM 0 HD12 ILE A 33 -2.465 -9.837 -8.594 1.00 5.32 H new ATOM 0 HD13 ILE A 33 -0.894 -9.800 -9.429 1.00 5.32 H new ATOM 563 N ASP A 34 -4.922 -8.207 -12.045 1.00 64.31 N ATOM 564 CA ASP A 34 -5.582 -8.089 -13.340 1.00 44.51 C ATOM 565 C ASP A 34 -7.031 -7.645 -13.172 1.00 54.44 C ATOM 566 O ASP A 34 -7.615 -7.045 -14.075 1.00 63.32 O ATOM 567 CB ASP A 34 -5.527 -9.421 -14.089 1.00 24.24 C ATOM 568 CG ASP A 34 -4.116 -9.798 -14.497 1.00 30.35 C ATOM 569 OD1 ASP A 34 -3.390 -8.918 -15.005 1.00 23.32 O ATOM 570 OD2 ASP A 34 -3.738 -10.973 -14.307 1.00 30.02 O ATOM 0 H ASP A 34 -4.760 -9.167 -11.741 1.00 64.31 H new ATOM 0 HA ASP A 34 -5.054 -7.333 -13.921 1.00 44.51 H new ATOM 0 HB2 ASP A 34 -5.942 -10.207 -13.458 1.00 24.24 H new ATOM 0 HB3 ASP A 34 -6.155 -9.361 -14.978 1.00 24.24 H new ATOM 575 N GLN A 35 -7.606 -7.944 -12.012 1.00 73.10 N ATOM 576 CA GLN A 35 -8.988 -7.577 -11.728 1.00 35.14 C ATOM 577 C GLN A 35 -9.199 -6.076 -11.896 1.00 2.01 C ATOM 578 O GLN A 35 -10.121 -5.643 -12.588 1.00 4.53 O ATOM 579 CB GLN A 35 -9.369 -8.002 -10.308 1.00 53.42 C ATOM 580 CG GLN A 35 -9.985 -9.389 -10.233 1.00 34.22 C ATOM 581 CD GLN A 35 -11.404 -9.428 -10.766 1.00 10.43 C ATOM 582 OE1 GLN A 35 -11.983 -8.393 -11.097 1.00 52.23 O ATOM 583 NE2 GLN A 35 -11.972 -10.625 -10.851 1.00 54.32 N ATOM 0 H GLN A 35 -7.137 -8.439 -11.254 1.00 73.10 H new ATOM 0 HA GLN A 35 -9.629 -8.097 -12.440 1.00 35.14 H new ATOM 0 HB2 GLN A 35 -8.480 -7.974 -9.678 1.00 53.42 H new ATOM 0 HB3 GLN A 35 -10.073 -7.278 -9.898 1.00 53.42 H new ATOM 0 HG2 GLN A 35 -9.369 -10.087 -10.800 1.00 34.22 H new ATOM 0 HG3 GLN A 35 -9.981 -9.729 -9.197 1.00 34.22 H new ATOM 0 HE21 GLN A 35 -11.455 -11.456 -10.565 1.00 54.32 H new ATOM 0 HE22 GLN A 35 -12.926 -10.713 -11.202 1.00 54.32 H new ATOM 592 N ILE A 36 -8.339 -5.288 -11.259 1.00 32.10 N ATOM 593 CA ILE A 36 -8.431 -3.836 -11.339 1.00 50.42 C ATOM 594 C ILE A 36 -7.993 -3.332 -12.710 1.00 71.03 C ATOM 595 O ILE A 36 -8.697 -2.550 -13.348 1.00 44.33 O ATOM 596 CB ILE A 36 -7.571 -3.157 -10.257 1.00 14.53 C ATOM 597 CG1 ILE A 36 -8.016 -3.608 -8.864 1.00 21.10 C ATOM 598 CG2 ILE A 36 -7.660 -1.643 -10.382 1.00 53.11 C ATOM 599 CD1 ILE A 36 -7.244 -4.798 -8.340 1.00 24.43 C ATOM 0 H ILE A 36 -7.571 -5.631 -10.682 1.00 32.10 H new ATOM 0 HA ILE A 36 -9.477 -3.577 -11.176 1.00 50.42 H new ATOM 0 HB ILE A 36 -6.532 -3.454 -10.401 1.00 14.53 H new ATOM 0 HG12 ILE A 36 -7.903 -2.777 -8.168 1.00 21.10 H new ATOM 0 HG13 ILE A 36 -9.077 -3.857 -8.893 1.00 21.10 H new ATOM 0 HG21 ILE A 36 -7.047 -1.178 -9.610 1.00 53.11 H new ATOM 0 HG22 ILE A 36 -7.301 -1.337 -11.365 1.00 53.11 H new ATOM 0 HG23 ILE A 36 -8.696 -1.328 -10.261 1.00 53.11 H new ATOM 0 HD11 ILE A 36 -7.612 -5.063 -7.349 1.00 24.43 H new ATOM 0 HD12 ILE A 36 -7.377 -5.644 -9.015 1.00 24.43 H new ATOM 0 HD13 ILE A 36 -6.185 -4.546 -8.278 1.00 24.43 H new ATOM 611 N GLU A 37 -6.827 -3.788 -13.158 1.00 11.15 N ATOM 612 CA GLU A 37 -6.296 -3.384 -14.454 1.00 52.21 C ATOM 613 C GLU A 37 -7.330 -3.598 -15.556 1.00 62.30 C ATOM 614 O GLU A 37 -7.352 -2.875 -16.552 1.00 61.01 O ATOM 615 CB GLU A 37 -5.022 -4.168 -14.775 1.00 50.32 C ATOM 616 CG GLU A 37 -3.826 -3.756 -13.933 1.00 61.43 C ATOM 617 CD GLU A 37 -2.504 -4.132 -14.574 1.00 72.55 C ATOM 618 OE1 GLU A 37 -2.515 -4.936 -15.530 1.00 71.11 O ATOM 619 OE2 GLU A 37 -1.459 -3.622 -14.120 1.00 23.30 O ATOM 0 H GLU A 37 -6.233 -4.437 -12.642 1.00 11.15 H new ATOM 0 HA GLU A 37 -6.057 -2.322 -14.405 1.00 52.21 H new ATOM 0 HB2 GLU A 37 -5.212 -5.231 -14.626 1.00 50.32 H new ATOM 0 HB3 GLU A 37 -4.778 -4.033 -15.829 1.00 50.32 H new ATOM 0 HG2 GLU A 37 -3.854 -2.678 -13.772 1.00 61.43 H new ATOM 0 HG3 GLU A 37 -3.897 -4.227 -12.953 1.00 61.43 H new ATOM 626 N LYS A 38 -8.185 -4.598 -15.370 1.00 61.23 N ATOM 627 CA LYS A 38 -9.222 -4.910 -16.346 1.00 53.35 C ATOM 628 C LYS A 38 -10.539 -4.236 -15.975 1.00 33.04 C ATOM 629 O LYS A 38 -11.373 -3.963 -16.838 1.00 60.12 O ATOM 630 CB LYS A 38 -9.421 -6.424 -16.444 1.00 54.11 C ATOM 631 CG LYS A 38 -8.236 -7.155 -17.050 1.00 31.42 C ATOM 632 CD LYS A 38 -8.448 -8.660 -17.045 1.00 61.13 C ATOM 633 CE LYS A 38 -7.199 -9.400 -17.500 1.00 31.15 C ATOM 634 NZ LYS A 38 -6.981 -9.272 -18.967 1.00 53.21 N ATOM 0 H LYS A 38 -8.180 -5.207 -14.551 1.00 61.23 H new ATOM 0 HA LYS A 38 -8.900 -4.529 -17.315 1.00 53.35 H new ATOM 0 HB2 LYS A 38 -9.612 -6.822 -15.447 1.00 54.11 H new ATOM 0 HB3 LYS A 38 -10.308 -6.627 -17.044 1.00 54.11 H new ATOM 0 HG2 LYS A 38 -8.080 -6.812 -18.073 1.00 31.42 H new ATOM 0 HG3 LYS A 38 -7.333 -6.912 -16.491 1.00 31.42 H new ATOM 0 HD2 LYS A 38 -8.721 -8.987 -16.042 1.00 61.13 H new ATOM 0 HD3 LYS A 38 -9.281 -8.913 -17.700 1.00 61.13 H new ATOM 0 HE2 LYS A 38 -6.331 -9.009 -16.969 1.00 31.15 H new ATOM 0 HE3 LYS A 38 -7.285 -10.454 -17.236 1.00 31.15 H new ATOM 0 HZ1 LYS A 38 -6.120 -9.790 -19.237 1.00 53.21 H new ATOM 0 HZ2 LYS A 38 -7.797 -9.668 -19.475 1.00 53.21 H new ATOM 0 HZ3 LYS A 38 -6.873 -8.268 -19.216 1.00 53.21 H new ATOM 648 N TRP A 39 -10.719 -3.970 -14.686 1.00 2.20 N ATOM 649 CA TRP A 39 -11.935 -3.326 -14.201 1.00 24.42 C ATOM 650 C TRP A 39 -11.964 -1.853 -14.592 1.00 21.01 C ATOM 651 O TRP A 39 -13.015 -1.313 -14.939 1.00 73.53 O ATOM 652 CB TRP A 39 -12.038 -3.466 -12.681 1.00 52.51 C ATOM 653 CG TRP A 39 -13.208 -2.733 -12.096 1.00 22.40 C ATOM 654 CD1 TRP A 39 -14.443 -3.248 -11.822 1.00 40.22 C ATOM 655 CD2 TRP A 39 -13.252 -1.354 -11.715 1.00 21.12 C ATOM 656 NE1 TRP A 39 -15.252 -2.271 -11.294 1.00 33.23 N ATOM 657 CE2 TRP A 39 -14.545 -1.101 -11.217 1.00 0.33 C ATOM 658 CE3 TRP A 39 -12.325 -0.309 -11.744 1.00 24.14 C ATOM 659 CZ2 TRP A 39 -14.931 0.154 -10.754 1.00 12.32 C ATOM 660 CZ3 TRP A 39 -12.710 0.936 -11.284 1.00 64.11 C ATOM 661 CH2 TRP A 39 -14.003 1.159 -10.794 1.00 12.12 C ATOM 0 H TRP A 39 -10.039 -4.190 -13.958 1.00 2.20 H new ATOM 0 HA TRP A 39 -12.789 -3.821 -14.663 1.00 24.42 H new ATOM 0 HB2 TRP A 39 -12.115 -4.523 -12.425 1.00 52.51 H new ATOM 0 HB3 TRP A 39 -11.120 -3.094 -12.226 1.00 52.51 H new ATOM 0 HD1 TRP A 39 -14.740 -4.272 -11.995 1.00 40.22 H new ATOM 0 HE1 TRP A 39 -16.222 -2.397 -11.006 1.00 33.23 H new ATOM 0 HE3 TRP A 39 -11.325 -0.471 -12.119 1.00 24.14 H new ATOM 0 HZ2 TRP A 39 -15.928 0.328 -10.377 1.00 12.32 H new ATOM 0 HZ3 TRP A 39 -12.002 1.751 -11.303 1.00 64.11 H new ATOM 0 HH2 TRP A 39 -14.273 2.143 -10.441 1.00 12.12 H new