USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 370 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 1 ARG N :NH3+ -164:sc=-0.00471 (180deg=-0.256) USER MOD Single : A 3 GLN : amide:sc= -1.88! C(o=-1.9!,f=-7.2!) USER MOD Single : A 7 LYS NZ :NH3+ -167:sc= -0.0279 (180deg=-0.28) USER MOD Single : A 11 SER OG : rot 58:sc= 0.889 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -0.0277 K(o=-0.028,f=-1.7) USER MOD Single : A 31 CYS SG : rot 36:sc= -1.39 USER MOD Single : A 33 TYR OH : rot 165:sc= 0 USER MOD Single : A 35 ASN :FLIP amide:sc= -1.1 F(o=-2.2!,f=-1.1) USER MOD Single : A 40 CYS SG : rot 180:sc= 0.00525 USER MOD Single : A 41 HIS : no HE2:sc= -0.0505 X(o=-0.05,f=-0.25) USER MOD Single : A 45 ASN : amide:sc= -0.306 K(o=-0.31,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 23.109 8.458 -0.808 1.00 0.00 N ATOM 2 CA ARG A 1 23.844 8.181 0.447 1.00 0.00 C ATOM 3 C ARG A 1 24.803 7.013 0.257 1.00 0.00 C ATOM 4 O ARG A 1 26.019 7.201 0.185 1.00 0.00 O ATOM 5 CB ARG A 1 22.867 7.874 1.587 1.00 0.00 C ATOM 6 CG ARG A 1 21.962 9.040 1.952 1.00 0.00 C ATOM 7 CD ARG A 1 20.918 8.637 2.983 1.00 0.00 C ATOM 8 NE ARG A 1 21.522 8.171 4.230 1.00 0.00 N ATOM 9 CZ ARG A 1 20.827 7.844 5.319 1.00 0.00 C ATOM 10 NH1 ARG A 1 19.499 7.915 5.312 1.00 0.00 N ATOM 11 NH2 ARG A 1 21.462 7.444 6.412 1.00 0.00 N ATOM 0 H1 ARG A 1 22.673 9.400 -0.754 1.00 0.00 H new ATOM 0 H2 ARG A 1 23.769 8.428 -1.611 1.00 0.00 H new ATOM 0 H3 ARG A 1 22.368 7.741 -0.942 1.00 0.00 H new ATOM 0 HA ARG A 1 24.419 9.070 0.707 1.00 0.00 H new ATOM 0 HB2 ARG A 1 22.249 7.022 1.304 1.00 0.00 H new ATOM 0 HB3 ARG A 1 23.434 7.577 2.469 1.00 0.00 H new ATOM 0 HG2 ARG A 1 22.564 9.860 2.344 1.00 0.00 H new ATOM 0 HG3 ARG A 1 21.465 9.410 1.055 1.00 0.00 H new ATOM 0 HD2 ARG A 1 20.269 9.488 3.192 1.00 0.00 H new ATOM 0 HD3 ARG A 1 20.288 7.849 2.570 1.00 0.00 H new ATOM 0 HE ARG A 1 22.538 8.091 4.269 1.00 0.00 H new ATOM 0 HH11 ARG A 1 19.009 8.221 4.471 1.00 0.00 H new ATOM 0 HH12 ARG A 1 18.970 7.664 6.147 1.00 0.00 H new ATOM 0 HH21 ARG A 1 22.480 7.387 6.418 1.00 0.00 H new ATOM 0 HH22 ARG A 1 20.932 7.193 7.247 1.00 0.00 H new ATOM 27 N VAL A 2 24.253 5.809 0.172 1.00 0.00 N ATOM 28 CA VAL A 2 25.051 4.606 -0.026 1.00 0.00 C ATOM 29 C VAL A 2 24.365 3.671 -1.017 1.00 0.00 C ATOM 30 O VAL A 2 23.347 4.028 -1.613 1.00 0.00 O ATOM 31 CB VAL A 2 25.304 3.856 1.303 1.00 0.00 C ATOM 32 CG1 VAL A 2 26.241 4.646 2.203 1.00 0.00 C ATOM 33 CG2 VAL A 2 23.994 3.574 2.020 1.00 0.00 C ATOM 0 H VAL A 2 23.249 5.639 0.238 1.00 0.00 H new ATOM 0 HA VAL A 2 26.015 4.921 -0.425 1.00 0.00 H new ATOM 0 HB VAL A 2 25.780 2.904 1.065 1.00 0.00 H new ATOM 0 HG11 VAL A 2 26.403 4.097 3.131 1.00 0.00 H new ATOM 0 HG12 VAL A 2 27.195 4.792 1.696 1.00 0.00 H new ATOM 0 HG13 VAL A 2 25.798 5.616 2.428 1.00 0.00 H new ATOM 0 HG21 VAL A 2 24.196 3.046 2.952 1.00 0.00 H new ATOM 0 HG22 VAL A 2 23.489 4.515 2.238 1.00 0.00 H new ATOM 0 HG23 VAL A 2 23.357 2.959 1.385 1.00 0.00 H new ATOM 43 N GLN A 3 24.921 2.482 -1.197 1.00 0.00 N ATOM 44 CA GLN A 3 24.364 1.517 -2.131 1.00 0.00 C ATOM 45 C GLN A 3 23.115 0.864 -1.546 1.00 0.00 C ATOM 46 O GLN A 3 23.110 0.417 -0.396 1.00 0.00 O ATOM 47 CB GLN A 3 25.417 0.462 -2.494 1.00 0.00 C ATOM 48 CG GLN A 3 24.941 -0.592 -3.488 1.00 0.00 C ATOM 49 CD GLN A 3 24.520 -0.016 -4.830 1.00 0.00 C ATOM 50 OE1 GLN A 3 24.019 1.104 -4.918 1.00 0.00 O ATOM 51 NE2 GLN A 3 24.730 -0.779 -5.888 1.00 0.00 N ATOM 0 H GLN A 3 25.757 2.163 -0.708 1.00 0.00 H new ATOM 0 HA GLN A 3 24.074 2.039 -3.043 1.00 0.00 H new ATOM 0 HB2 GLN A 3 26.290 0.966 -2.909 1.00 0.00 H new ATOM 0 HB3 GLN A 3 25.741 -0.038 -1.581 1.00 0.00 H new ATOM 0 HG2 GLN A 3 25.740 -1.316 -3.647 1.00 0.00 H new ATOM 0 HG3 GLN A 3 24.101 -1.135 -3.055 1.00 0.00 H new ATOM 0 HE21 GLN A 3 25.148 -1.703 -5.776 1.00 0.00 H new ATOM 0 HE22 GLN A 3 24.474 -0.444 -6.817 1.00 0.00 H new ATOM 60 N GLY A 4 22.060 0.812 -2.347 1.00 0.00 N ATOM 61 CA GLY A 4 20.791 0.278 -1.891 1.00 0.00 C ATOM 62 C GLY A 4 20.538 -1.132 -2.386 1.00 0.00 C ATOM 63 O GLY A 4 19.387 -1.540 -2.539 1.00 0.00 O ATOM 0 H GLY A 4 22.061 1.134 -3.315 1.00 0.00 H new ATOM 0 HA2 GLY A 4 20.769 0.286 -0.801 1.00 0.00 H new ATOM 0 HA3 GLY A 4 19.985 0.928 -2.231 1.00 0.00 H new ATOM 67 N ARG A 5 21.618 -1.865 -2.643 1.00 0.00 N ATOM 68 CA ARG A 5 21.542 -3.231 -3.165 1.00 0.00 C ATOM 69 C ARG A 5 20.591 -4.106 -2.341 1.00 0.00 C ATOM 70 O ARG A 5 19.704 -4.761 -2.889 1.00 0.00 O ATOM 71 CB ARG A 5 22.941 -3.866 -3.194 1.00 0.00 C ATOM 72 CG ARG A 5 23.614 -3.931 -1.828 1.00 0.00 C ATOM 73 CD ARG A 5 24.940 -4.669 -1.873 1.00 0.00 C ATOM 74 NE ARG A 5 25.932 -3.966 -2.686 1.00 0.00 N ATOM 75 CZ ARG A 5 27.038 -3.400 -2.202 1.00 0.00 C ATOM 76 NH1 ARG A 5 27.288 -3.414 -0.897 1.00 0.00 N ATOM 77 NH2 ARG A 5 27.890 -2.807 -3.029 1.00 0.00 N ATOM 0 H ARG A 5 22.571 -1.531 -2.496 1.00 0.00 H new ATOM 0 HA ARG A 5 21.146 -3.172 -4.179 1.00 0.00 H new ATOM 0 HB2 ARG A 5 22.864 -4.875 -3.599 1.00 0.00 H new ATOM 0 HB3 ARG A 5 23.574 -3.297 -3.874 1.00 0.00 H new ATOM 0 HG2 ARG A 5 23.776 -2.919 -1.457 1.00 0.00 H new ATOM 0 HG3 ARG A 5 22.949 -4.427 -1.121 1.00 0.00 H new ATOM 0 HD2 ARG A 5 25.322 -4.790 -0.859 1.00 0.00 H new ATOM 0 HD3 ARG A 5 24.784 -5.670 -2.276 1.00 0.00 H new ATOM 0 HE ARG A 5 25.767 -3.905 -3.691 1.00 0.00 H new ATOM 0 HH11 ARG A 5 26.631 -3.860 -0.257 1.00 0.00 H new ATOM 0 HH12 ARG A 5 28.137 -2.979 -0.536 1.00 0.00 H new ATOM 0 HH21 ARG A 5 27.697 -2.786 -4.030 1.00 0.00 H new ATOM 0 HH22 ARG A 5 28.737 -2.373 -2.663 1.00 0.00 H new ATOM 91 N TRP A 6 20.767 -4.090 -1.027 1.00 0.00 N ATOM 92 CA TRP A 6 19.988 -4.933 -0.137 1.00 0.00 C ATOM 93 C TRP A 6 18.838 -4.138 0.470 1.00 0.00 C ATOM 94 O TRP A 6 17.870 -4.705 0.982 1.00 0.00 O ATOM 95 CB TRP A 6 20.896 -5.497 0.962 1.00 0.00 C ATOM 96 CG TRP A 6 20.215 -6.491 1.855 1.00 0.00 C ATOM 97 CD1 TRP A 6 19.971 -6.357 3.189 1.00 0.00 C ATOM 98 CD2 TRP A 6 19.679 -7.764 1.474 1.00 0.00 C ATOM 99 NE1 TRP A 6 19.327 -7.473 3.665 1.00 0.00 N ATOM 100 CE2 TRP A 6 19.133 -8.350 2.632 1.00 0.00 C ATOM 101 CE3 TRP A 6 19.608 -8.465 0.267 1.00 0.00 C ATOM 102 CZ2 TRP A 6 18.526 -9.603 2.616 1.00 0.00 C ATOM 103 CZ3 TRP A 6 19.005 -9.707 0.253 1.00 0.00 C ATOM 104 CH2 TRP A 6 18.470 -10.266 1.421 1.00 0.00 C ATOM 0 H TRP A 6 21.448 -3.497 -0.553 1.00 0.00 H new ATOM 0 HA TRP A 6 19.565 -5.762 -0.704 1.00 0.00 H new ATOM 0 HB2 TRP A 6 21.761 -5.971 0.499 1.00 0.00 H new ATOM 0 HB3 TRP A 6 21.271 -4.673 1.569 1.00 0.00 H new ATOM 0 HD1 TRP A 6 20.244 -5.499 3.785 1.00 0.00 H new ATOM 0 HE1 TRP A 6 19.040 -7.624 4.632 1.00 0.00 H new ATOM 0 HE3 TRP A 6 20.018 -8.043 -0.639 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 18.114 -10.036 3.515 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 18.945 -10.257 -0.674 1.00 0.00 H new ATOM 0 HH2 TRP A 6 18.004 -11.239 1.377 1.00 0.00 H new ATOM 115 N LYS A 7 18.935 -2.816 0.368 1.00 0.00 N ATOM 116 CA LYS A 7 17.928 -1.924 0.934 1.00 0.00 C ATOM 117 C LYS A 7 16.582 -2.092 0.242 1.00 0.00 C ATOM 118 O LYS A 7 15.571 -1.604 0.734 1.00 0.00 O ATOM 119 CB LYS A 7 18.379 -0.466 0.842 1.00 0.00 C ATOM 120 CG LYS A 7 19.620 -0.163 1.659 1.00 0.00 C ATOM 121 CD LYS A 7 19.941 1.322 1.662 1.00 0.00 C ATOM 122 CE LYS A 7 21.211 1.611 2.444 1.00 0.00 C ATOM 123 NZ LYS A 7 21.123 1.131 3.848 1.00 0.00 N ATOM 0 H LYS A 7 19.703 -2.337 -0.103 1.00 0.00 H new ATOM 0 HA LYS A 7 17.811 -2.194 1.983 1.00 0.00 H new ATOM 0 HB2 LYS A 7 18.572 -0.219 -0.202 1.00 0.00 H new ATOM 0 HB3 LYS A 7 17.567 0.179 1.177 1.00 0.00 H new ATOM 0 HG2 LYS A 7 19.474 -0.506 2.683 1.00 0.00 H new ATOM 0 HG3 LYS A 7 20.467 -0.718 1.254 1.00 0.00 H new ATOM 0 HD2 LYS A 7 20.055 1.674 0.637 1.00 0.00 H new ATOM 0 HD3 LYS A 7 19.109 1.875 2.098 1.00 0.00 H new ATOM 0 HE2 LYS A 7 22.057 1.133 1.950 1.00 0.00 H new ATOM 0 HE3 LYS A 7 21.403 2.684 2.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 21.904 1.535 4.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 20.216 1.428 4.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 21.187 0.093 3.865 1.00 0.00 H new ATOM 137 N VAL A 8 16.576 -2.793 -0.888 1.00 0.00 N ATOM 138 CA VAL A 8 15.345 -3.078 -1.616 1.00 0.00 C ATOM 139 C VAL A 8 14.322 -3.769 -0.708 1.00 0.00 C ATOM 140 O VAL A 8 13.115 -3.597 -0.867 1.00 0.00 O ATOM 141 CB VAL A 8 15.620 -3.953 -2.865 1.00 0.00 C ATOM 142 CG1 VAL A 8 16.244 -5.287 -2.479 1.00 0.00 C ATOM 143 CG2 VAL A 8 14.347 -4.171 -3.670 1.00 0.00 C ATOM 0 H VAL A 8 17.416 -3.176 -1.321 1.00 0.00 H new ATOM 0 HA VAL A 8 14.934 -2.125 -1.948 1.00 0.00 H new ATOM 0 HB VAL A 8 16.333 -3.416 -3.491 1.00 0.00 H new ATOM 0 HG11 VAL A 8 16.425 -5.878 -3.377 1.00 0.00 H new ATOM 0 HG12 VAL A 8 17.189 -5.111 -1.964 1.00 0.00 H new ATOM 0 HG13 VAL A 8 15.566 -5.828 -1.819 1.00 0.00 H new ATOM 0 HG21 VAL A 8 14.568 -4.788 -4.541 1.00 0.00 H new ATOM 0 HG22 VAL A 8 13.605 -4.673 -3.049 1.00 0.00 H new ATOM 0 HG23 VAL A 8 13.954 -3.208 -3.998 1.00 0.00 H new ATOM 153 N ARG A 9 14.820 -4.522 0.268 1.00 0.00 N ATOM 154 CA ARG A 9 13.961 -5.221 1.212 1.00 0.00 C ATOM 155 C ARG A 9 13.277 -4.236 2.153 1.00 0.00 C ATOM 156 O ARG A 9 12.138 -4.444 2.567 1.00 0.00 O ATOM 157 CB ARG A 9 14.772 -6.236 2.018 1.00 0.00 C ATOM 158 CG ARG A 9 15.347 -7.369 1.179 1.00 0.00 C ATOM 159 CD ARG A 9 14.250 -8.134 0.456 1.00 0.00 C ATOM 160 NE ARG A 9 13.243 -8.651 1.381 1.00 0.00 N ATOM 161 CZ ARG A 9 11.984 -8.930 1.042 1.00 0.00 C ATOM 162 NH1 ARG A 9 11.572 -8.778 -0.212 1.00 0.00 N ATOM 163 NH2 ARG A 9 11.137 -9.370 1.960 1.00 0.00 N ATOM 0 H ARG A 9 15.818 -4.663 0.424 1.00 0.00 H new ATOM 0 HA ARG A 9 13.194 -5.749 0.646 1.00 0.00 H new ATOM 0 HB2 ARG A 9 15.589 -5.718 2.520 1.00 0.00 H new ATOM 0 HB3 ARG A 9 14.137 -6.659 2.796 1.00 0.00 H new ATOM 0 HG2 ARG A 9 16.051 -6.964 0.452 1.00 0.00 H new ATOM 0 HG3 ARG A 9 15.907 -8.051 1.819 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.771 -7.480 -0.273 1.00 0.00 H new ATOM 0 HD3 ARG A 9 14.691 -8.962 -0.100 1.00 0.00 H new ATOM 0 HE ARG A 9 13.522 -8.809 2.349 1.00 0.00 H new ATOM 0 HH11 ARG A 9 12.221 -8.445 -0.925 1.00 0.00 H new ATOM 0 HH12 ARG A 9 10.607 -8.994 -0.461 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.448 -9.495 2.923 1.00 0.00 H new ATOM 0 HH22 ARG A 9 10.173 -9.584 1.704 1.00 0.00 H new ATOM 177 N ALA A 10 13.971 -3.154 2.470 1.00 0.00 N ATOM 178 CA ALA A 10 13.433 -2.132 3.355 1.00 0.00 C ATOM 179 C ALA A 10 12.663 -1.084 2.561 1.00 0.00 C ATOM 180 O ALA A 10 11.856 -0.335 3.114 1.00 0.00 O ATOM 181 CB ALA A 10 14.554 -1.480 4.150 1.00 0.00 C ATOM 0 H ALA A 10 14.912 -2.960 2.126 1.00 0.00 H new ATOM 0 HA ALA A 10 12.742 -2.607 4.052 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.137 -0.717 4.808 1.00 0.00 H new ATOM 0 HB2 ALA A 10 15.064 -2.236 4.748 1.00 0.00 H new ATOM 0 HB3 ALA A 10 15.265 -1.019 3.465 1.00 0.00 H new ATOM 187 N SER A 11 12.910 -1.041 1.257 1.00 0.00 N ATOM 188 CA SER A 11 12.250 -0.088 0.377 1.00 0.00 C ATOM 189 C SER A 11 10.740 -0.295 0.360 1.00 0.00 C ATOM 190 O SER A 11 9.987 0.647 0.135 1.00 0.00 O ATOM 191 CB SER A 11 12.813 -0.196 -1.040 1.00 0.00 C ATOM 192 OG SER A 11 14.193 0.128 -1.064 1.00 0.00 O ATOM 0 H SER A 11 13.568 -1.661 0.784 1.00 0.00 H new ATOM 0 HA SER A 11 12.446 0.912 0.764 1.00 0.00 H new ATOM 0 HB2 SER A 11 12.667 -1.208 -1.417 1.00 0.00 H new ATOM 0 HB3 SER A 11 12.267 0.474 -1.704 1.00 0.00 H new ATOM 0 HG SER A 11 14.680 -0.471 -0.460 1.00 0.00 H new ATOM 198 N PHE A 12 10.297 -1.519 0.636 1.00 0.00 N ATOM 199 CA PHE A 12 8.869 -1.834 0.641 1.00 0.00 C ATOM 200 C PHE A 12 8.123 -1.065 1.726 1.00 0.00 C ATOM 201 O PHE A 12 6.897 -1.041 1.740 1.00 0.00 O ATOM 202 CB PHE A 12 8.639 -3.330 0.833 1.00 0.00 C ATOM 203 CG PHE A 12 9.135 -4.165 -0.310 1.00 0.00 C ATOM 204 CD1 PHE A 12 10.287 -4.922 -0.183 1.00 0.00 C ATOM 205 CD2 PHE A 12 8.451 -4.187 -1.515 1.00 0.00 C ATOM 206 CE1 PHE A 12 10.748 -5.685 -1.236 1.00 0.00 C ATOM 207 CE2 PHE A 12 8.908 -4.950 -2.571 1.00 0.00 C ATOM 208 CZ PHE A 12 10.059 -5.699 -2.431 1.00 0.00 C ATOM 0 H PHE A 12 10.904 -2.308 0.859 1.00 0.00 H new ATOM 0 HA PHE A 12 8.477 -1.530 -0.330 1.00 0.00 H new ATOM 0 HB2 PHE A 12 9.135 -3.651 1.749 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.573 -3.511 0.968 1.00 0.00 H new ATOM 0 HD1 PHE A 12 10.831 -4.915 0.750 1.00 0.00 H new ATOM 0 HD2 PHE A 12 7.551 -3.601 -1.629 1.00 0.00 H new ATOM 0 HE1 PHE A 12 11.648 -6.271 -1.125 1.00 0.00 H new ATOM 0 HE2 PHE A 12 8.366 -4.961 -3.505 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.420 -6.295 -3.256 1.00 0.00 H new ATOM 218 N PHE A 13 8.863 -0.450 2.637 1.00 0.00 N ATOM 219 CA PHE A 13 8.260 0.366 3.679 1.00 0.00 C ATOM 220 C PHE A 13 7.993 1.780 3.169 1.00 0.00 C ATOM 221 O PHE A 13 6.918 2.335 3.393 1.00 0.00 O ATOM 222 CB PHE A 13 9.151 0.394 4.923 1.00 0.00 C ATOM 223 CG PHE A 13 9.218 -0.925 5.640 1.00 0.00 C ATOM 224 CD1 PHE A 13 8.318 -1.224 6.651 1.00 0.00 C ATOM 225 CD2 PHE A 13 10.176 -1.866 5.303 1.00 0.00 C ATOM 226 CE1 PHE A 13 8.375 -2.436 7.311 1.00 0.00 C ATOM 227 CE2 PHE A 13 10.238 -3.080 5.959 1.00 0.00 C ATOM 228 CZ PHE A 13 9.336 -3.365 6.965 1.00 0.00 C ATOM 0 H PHE A 13 9.881 -0.501 2.675 1.00 0.00 H new ATOM 0 HA PHE A 13 7.304 -0.080 3.955 1.00 0.00 H new ATOM 0 HB2 PHE A 13 10.158 0.693 4.633 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.779 1.154 5.610 1.00 0.00 H new ATOM 0 HD1 PHE A 13 7.564 -0.501 6.926 1.00 0.00 H new ATOM 0 HD2 PHE A 13 10.884 -1.648 4.517 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.668 -2.657 8.097 1.00 0.00 H new ATOM 0 HE2 PHE A 13 10.990 -3.805 5.686 1.00 0.00 H new ATOM 0 HZ PHE A 13 9.382 -4.313 7.480 1.00 0.00 H new ATOM 238 N LYS A 14 8.959 2.354 2.457 1.00 0.00 N ATOM 239 CA LYS A 14 8.790 3.693 1.901 1.00 0.00 C ATOM 240 C LYS A 14 7.930 3.643 0.640 1.00 0.00 C ATOM 241 O LYS A 14 7.177 4.572 0.358 1.00 0.00 O ATOM 242 CB LYS A 14 10.145 4.349 1.606 1.00 0.00 C ATOM 243 CG LYS A 14 10.992 3.600 0.592 1.00 0.00 C ATOM 244 CD LYS A 14 12.308 4.310 0.329 1.00 0.00 C ATOM 245 CE LYS A 14 13.138 3.563 -0.700 1.00 0.00 C ATOM 246 NZ LYS A 14 14.407 4.267 -1.013 1.00 0.00 N ATOM 0 H LYS A 14 9.858 1.918 2.253 1.00 0.00 H new ATOM 0 HA LYS A 14 8.280 4.304 2.646 1.00 0.00 H new ATOM 0 HB2 LYS A 14 9.974 5.362 1.242 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.705 4.435 2.537 1.00 0.00 H new ATOM 0 HG2 LYS A 14 11.189 2.591 0.956 1.00 0.00 H new ATOM 0 HG3 LYS A 14 10.439 3.500 -0.342 1.00 0.00 H new ATOM 0 HD2 LYS A 14 12.114 5.323 -0.023 1.00 0.00 H new ATOM 0 HD3 LYS A 14 12.869 4.397 1.259 1.00 0.00 H new ATOM 0 HE2 LYS A 14 13.361 2.563 -0.328 1.00 0.00 H new ATOM 0 HE3 LYS A 14 12.557 3.441 -1.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 14.941 3.722 -1.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 14.195 5.212 -1.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 14.975 4.361 -0.147 1.00 0.00 H new ATOM 260 N GLU A 15 8.027 2.545 -0.107 1.00 0.00 N ATOM 261 CA GLU A 15 7.177 2.345 -1.276 1.00 0.00 C ATOM 262 C GLU A 15 5.740 2.096 -0.831 1.00 0.00 C ATOM 263 O GLU A 15 4.794 2.276 -1.598 1.00 0.00 O ATOM 264 CB GLU A 15 7.674 1.169 -2.123 1.00 0.00 C ATOM 265 CG GLU A 15 9.054 1.373 -2.731 1.00 0.00 C ATOM 266 CD GLU A 15 9.101 2.505 -3.737 1.00 0.00 C ATOM 267 OE1 GLU A 15 8.527 2.354 -4.841 1.00 0.00 O ATOM 268 OE2 GLU A 15 9.737 3.539 -3.448 1.00 0.00 O ATOM 0 H GLU A 15 8.682 1.785 0.076 1.00 0.00 H new ATOM 0 HA GLU A 15 7.217 3.246 -1.889 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.692 0.272 -1.503 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.960 0.987 -2.926 1.00 0.00 H new ATOM 0 HG2 GLU A 15 9.769 1.574 -1.934 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.370 0.450 -3.217 1.00 0.00 H new ATOM 275 N ALA A 16 5.584 1.692 0.427 1.00 0.00 N ATOM 276 CA ALA A 16 4.270 1.459 1.002 1.00 0.00 C ATOM 277 C ALA A 16 3.604 2.778 1.374 1.00 0.00 C ATOM 278 O ALA A 16 2.449 2.806 1.783 1.00 0.00 O ATOM 279 CB ALA A 16 4.365 0.548 2.217 1.00 0.00 C ATOM 0 H ALA A 16 6.359 1.519 1.068 1.00 0.00 H new ATOM 0 HA ALA A 16 3.655 0.963 0.251 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.369 0.388 2.630 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.793 -0.410 1.921 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.001 1.012 2.971 1.00 0.00 H new ATOM 285 N ALA A 17 4.342 3.873 1.238 1.00 0.00 N ATOM 286 CA ALA A 17 3.776 5.199 1.435 1.00 0.00 C ATOM 287 C ALA A 17 3.070 5.647 0.163 1.00 0.00 C ATOM 288 O ALA A 17 2.329 6.629 0.153 1.00 0.00 O ATOM 289 CB ALA A 17 4.858 6.191 1.828 1.00 0.00 C ATOM 0 H ALA A 17 5.332 3.868 0.992 1.00 0.00 H new ATOM 0 HA ALA A 17 3.050 5.158 2.247 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.414 7.176 1.971 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.329 5.867 2.756 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.609 6.242 1.039 1.00 0.00 H new ATOM 295 N ALA A 18 3.298 4.898 -0.908 1.00 0.00 N ATOM 296 CA ALA A 18 2.671 5.171 -2.189 1.00 0.00 C ATOM 297 C ALA A 18 1.370 4.387 -2.328 1.00 0.00 C ATOM 298 O ALA A 18 0.795 4.296 -3.412 1.00 0.00 O ATOM 299 CB ALA A 18 3.624 4.836 -3.325 1.00 0.00 C ATOM 0 H ALA A 18 3.920 4.089 -0.911 1.00 0.00 H new ATOM 0 HA ALA A 18 2.434 6.234 -2.239 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.141 5.046 -4.279 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.526 5.442 -3.234 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.890 3.780 -3.277 1.00 0.00 H new ATOM 305 N LYS A 19 0.903 3.834 -1.212 1.00 0.00 N ATOM 306 CA LYS A 19 -0.335 3.061 -1.195 1.00 0.00 C ATOM 307 C LYS A 19 -1.544 3.990 -1.216 1.00 0.00 C ATOM 308 O LYS A 19 -2.682 3.551 -1.070 1.00 0.00 O ATOM 309 CB LYS A 19 -0.399 2.164 0.045 1.00 0.00 C ATOM 310 CG LYS A 19 -0.557 2.936 1.347 1.00 0.00 C ATOM 311 CD LYS A 19 -0.603 2.011 2.554 1.00 0.00 C ATOM 312 CE LYS A 19 -1.793 1.068 2.501 1.00 0.00 C ATOM 313 NZ LYS A 19 -1.920 0.274 3.748 1.00 0.00 N ATOM 0 H LYS A 19 1.365 3.907 -0.305 1.00 0.00 H new ATOM 0 HA LYS A 19 -0.350 2.433 -2.086 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.234 1.471 -0.061 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.509 1.563 0.096 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.272 3.635 1.457 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.471 3.529 1.309 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.318 1.430 2.602 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.652 2.606 3.466 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.705 1.642 2.341 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.686 0.395 1.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.743 -0.358 3.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.059 -0.293 3.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.047 0.916 4.557 1.00 0.00 H new ATOM 327 N GLU A 20 -1.284 5.276 -1.397 1.00 0.00 N ATOM 328 CA GLU A 20 -2.338 6.280 -1.464 1.00 0.00 C ATOM 329 C GLU A 20 -3.238 6.048 -2.676 1.00 0.00 C ATOM 330 O GLU A 20 -4.365 6.545 -2.736 1.00 0.00 O ATOM 331 CB GLU A 20 -1.719 7.685 -1.488 1.00 0.00 C ATOM 332 CG GLU A 20 -0.633 7.886 -2.543 1.00 0.00 C ATOM 333 CD GLU A 20 -1.187 8.207 -3.915 1.00 0.00 C ATOM 334 OE1 GLU A 20 -1.857 9.252 -4.056 1.00 0.00 O ATOM 335 OE2 GLU A 20 -0.939 7.430 -4.858 1.00 0.00 O ATOM 0 H GLU A 20 -0.342 5.653 -1.501 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.963 6.194 -0.575 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.512 8.414 -1.659 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.296 7.898 -0.506 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.027 8.694 -2.227 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.025 6.984 -2.606 1.00 0.00 H new ATOM 342 N ALA A 21 -2.739 5.266 -3.625 1.00 0.00 N ATOM 343 CA ALA A 21 -3.484 4.939 -4.829 1.00 0.00 C ATOM 344 C ALA A 21 -4.418 3.750 -4.599 1.00 0.00 C ATOM 345 O ALA A 21 -5.133 3.325 -5.507 1.00 0.00 O ATOM 346 CB ALA A 21 -2.520 4.651 -5.969 1.00 0.00 C ATOM 0 H ALA A 21 -1.812 4.844 -3.580 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.103 5.796 -5.094 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.084 4.406 -6.869 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.903 5.530 -6.155 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.881 3.810 -5.701 1.00 0.00 H new ATOM 352 N ALA A 22 -4.418 3.225 -3.374 1.00 0.00 N ATOM 353 CA ALA A 22 -5.241 2.069 -3.020 1.00 0.00 C ATOM 354 C ALA A 22 -6.710 2.306 -3.341 1.00 0.00 C ATOM 355 O ALA A 22 -7.404 1.399 -3.794 1.00 0.00 O ATOM 356 CB ALA A 22 -5.083 1.737 -1.545 1.00 0.00 C ATOM 0 H ALA A 22 -3.853 3.585 -2.605 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.896 1.226 -3.619 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.702 0.874 -1.298 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.039 1.507 -1.334 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.395 2.591 -0.944 1.00 0.00 H new ATOM 362 N ALA A 23 -7.162 3.538 -3.128 1.00 0.00 N ATOM 363 CA ALA A 23 -8.559 3.899 -3.334 1.00 0.00 C ATOM 364 C ALA A 23 -8.982 3.729 -4.789 1.00 0.00 C ATOM 365 O ALA A 23 -10.142 3.440 -5.075 1.00 0.00 O ATOM 366 CB ALA A 23 -8.802 5.330 -2.884 1.00 0.00 C ATOM 0 H ALA A 23 -6.574 4.309 -2.810 1.00 0.00 H new ATOM 0 HA ALA A 23 -9.165 3.221 -2.733 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.849 5.588 -3.043 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.561 5.424 -1.825 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.170 6.005 -3.461 1.00 0.00 H new ATOM 372 N LYS A 24 -8.040 3.907 -5.706 1.00 0.00 N ATOM 373 CA LYS A 24 -8.329 3.790 -7.130 1.00 0.00 C ATOM 374 C LYS A 24 -8.273 2.325 -7.566 1.00 0.00 C ATOM 375 O LYS A 24 -8.669 1.973 -8.681 1.00 0.00 O ATOM 376 CB LYS A 24 -7.337 4.634 -7.937 1.00 0.00 C ATOM 377 CG LYS A 24 -7.686 4.756 -9.411 1.00 0.00 C ATOM 378 CD LYS A 24 -6.708 5.660 -10.137 1.00 0.00 C ATOM 379 CE LYS A 24 -7.059 5.794 -11.609 1.00 0.00 C ATOM 380 NZ LYS A 24 -6.131 6.712 -12.318 1.00 0.00 N ATOM 0 H LYS A 24 -7.069 4.133 -5.490 1.00 0.00 H new ATOM 0 HA LYS A 24 -9.336 4.163 -7.318 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.287 5.632 -7.502 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.343 4.196 -7.844 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -7.681 3.768 -9.871 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.696 5.151 -9.516 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.707 6.645 -9.671 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.699 5.260 -10.038 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.029 4.812 -12.080 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.080 6.163 -11.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.404 6.776 -13.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.178 7.656 -11.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.160 6.347 -12.247 1.00 0.00 H new ATOM 394 N GLY A 25 -7.798 1.469 -6.672 1.00 0.00 N ATOM 395 CA GLY A 25 -7.729 0.055 -6.967 1.00 0.00 C ATOM 396 C GLY A 25 -6.307 -0.454 -7.084 1.00 0.00 C ATOM 397 O GLY A 25 -6.010 -1.294 -7.933 1.00 0.00 O ATOM 0 H GLY A 25 -7.459 1.731 -5.746 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.245 -0.500 -6.184 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.258 -0.143 -7.899 1.00 0.00 H new ATOM 401 N PHE A 26 -5.424 0.048 -6.235 1.00 0.00 N ATOM 402 CA PHE A 26 -4.037 -0.408 -6.222 1.00 0.00 C ATOM 403 C PHE A 26 -3.762 -1.237 -4.979 1.00 0.00 C ATOM 404 O PHE A 26 -2.617 -1.399 -4.561 1.00 0.00 O ATOM 405 CB PHE A 26 -3.069 0.776 -6.294 1.00 0.00 C ATOM 406 CG PHE A 26 -2.975 1.404 -7.656 1.00 0.00 C ATOM 407 CD1 PHE A 26 -1.852 1.208 -8.444 1.00 0.00 C ATOM 408 CD2 PHE A 26 -4.004 2.189 -8.149 1.00 0.00 C ATOM 409 CE1 PHE A 26 -1.758 1.783 -9.697 1.00 0.00 C ATOM 410 CE2 PHE A 26 -3.916 2.766 -9.401 1.00 0.00 C ATOM 411 CZ PHE A 26 -2.791 2.562 -10.176 1.00 0.00 C ATOM 0 H PHE A 26 -5.639 0.769 -5.547 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.879 -1.031 -7.102 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -3.383 1.534 -5.576 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -2.077 0.441 -5.990 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -1.041 0.599 -8.074 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.886 2.352 -7.547 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.877 1.623 -10.301 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -4.726 3.376 -9.773 1.00 0.00 H new ATOM 0 HZ PHE A 26 -2.720 3.012 -11.155 1.00 0.00 H new ATOM 421 N ALA A 27 -4.827 -1.762 -4.401 1.00 0.00 N ATOM 422 CA ALA A 27 -4.730 -2.580 -3.204 1.00 0.00 C ATOM 423 C ALA A 27 -5.874 -3.582 -3.156 1.00 0.00 C ATOM 424 O ALA A 27 -6.809 -3.511 -3.958 1.00 0.00 O ATOM 425 CB ALA A 27 -4.744 -1.703 -1.962 1.00 0.00 C ATOM 0 H ALA A 27 -5.779 -1.635 -4.745 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.788 -3.128 -3.232 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.671 -2.330 -1.073 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.898 -1.016 -1.992 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -5.673 -1.134 -1.929 1.00 0.00 H new ATOM 431 N TRP A 28 -5.792 -4.512 -2.216 1.00 0.00 N ATOM 432 CA TRP A 28 -6.814 -5.534 -2.048 1.00 0.00 C ATOM 433 C TRP A 28 -7.927 -5.049 -1.131 1.00 0.00 C ATOM 434 O TRP A 28 -9.015 -5.622 -1.117 1.00 0.00 O ATOM 435 CB TRP A 28 -6.201 -6.813 -1.478 1.00 0.00 C ATOM 436 CG TRP A 28 -5.462 -7.634 -2.489 1.00 0.00 C ATOM 437 CD1 TRP A 28 -4.246 -7.363 -3.045 1.00 0.00 C ATOM 438 CD2 TRP A 28 -5.896 -8.874 -3.054 1.00 0.00 C ATOM 439 NE1 TRP A 28 -3.902 -8.356 -3.930 1.00 0.00 N ATOM 440 CE2 TRP A 28 -4.899 -9.297 -3.950 1.00 0.00 C ATOM 441 CE3 TRP A 28 -7.034 -9.668 -2.889 1.00 0.00 C ATOM 442 CZ2 TRP A 28 -5.006 -10.478 -4.679 1.00 0.00 C ATOM 443 CZ3 TRP A 28 -7.138 -10.840 -3.612 1.00 0.00 C ATOM 444 CH2 TRP A 28 -6.129 -11.236 -4.497 1.00 0.00 C ATOM 0 H TRP A 28 -5.020 -4.579 -1.552 1.00 0.00 H new ATOM 0 HA TRP A 28 -7.238 -5.744 -3.030 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.519 -6.549 -0.670 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -6.993 -7.420 -1.040 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.643 -6.495 -2.822 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.045 -8.388 -4.482 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -7.818 -9.370 -2.208 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.229 -10.785 -5.364 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.013 -11.462 -3.492 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -6.240 -12.159 -5.047 1.00 0.00 H new ATOM 455 N ASN A 29 -7.646 -4.000 -0.361 1.00 0.00 N ATOM 456 CA ASN A 29 -8.623 -3.444 0.569 1.00 0.00 C ATOM 457 C ASN A 29 -9.898 -3.062 -0.163 1.00 0.00 C ATOM 458 O ASN A 29 -9.854 -2.444 -1.230 1.00 0.00 O ATOM 459 CB ASN A 29 -8.072 -2.209 1.295 1.00 0.00 C ATOM 460 CG ASN A 29 -6.786 -2.485 2.051 1.00 0.00 C ATOM 461 OD1 ASN A 29 -6.545 -3.601 2.510 1.00 0.00 O ATOM 462 ND2 ASN A 29 -5.952 -1.465 2.190 1.00 0.00 N ATOM 0 H ASN A 29 -6.747 -3.518 -0.364 1.00 0.00 H new ATOM 0 HA ASN A 29 -8.839 -4.216 1.308 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.895 -1.417 0.568 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -8.824 -1.840 1.992 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.073 -1.590 2.693 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.189 -0.555 1.794 1.00 0.00 H new ATOM 469 N VAL A 30 -11.029 -3.428 0.413 1.00 0.00 N ATOM 470 CA VAL A 30 -12.312 -3.091 -0.167 1.00 0.00 C ATOM 471 C VAL A 30 -12.730 -1.735 0.362 1.00 0.00 C ATOM 472 O VAL A 30 -13.258 -1.633 1.469 1.00 0.00 O ATOM 473 CB VAL A 30 -13.406 -4.116 0.201 1.00 0.00 C ATOM 474 CG1 VAL A 30 -14.527 -4.089 -0.824 1.00 0.00 C ATOM 475 CG2 VAL A 30 -12.832 -5.517 0.352 1.00 0.00 C ATOM 0 H VAL A 30 -11.083 -3.959 1.282 1.00 0.00 H new ATOM 0 HA VAL A 30 -12.204 -3.090 -1.252 1.00 0.00 H new ATOM 0 HB VAL A 30 -13.820 -3.832 1.169 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -15.289 -4.818 -0.549 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -14.970 -3.094 -0.852 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -14.127 -4.336 -1.807 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.631 -6.212 0.611 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -12.374 -5.826 -0.588 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.080 -5.519 1.141 1.00 0.00 H new ATOM 485 N CYS A 31 -12.480 -0.702 -0.418 1.00 0.00 N ATOM 486 CA CYS A 31 -12.729 0.657 0.027 1.00 0.00 C ATOM 487 C CYS A 31 -13.764 1.358 -0.838 1.00 0.00 C ATOM 488 O CYS A 31 -13.649 1.409 -2.066 1.00 0.00 O ATOM 489 CB CYS A 31 -11.425 1.458 0.059 1.00 0.00 C ATOM 490 SG CYS A 31 -10.446 1.371 -1.459 1.00 0.00 S ATOM 0 H CYS A 31 -12.105 -0.777 -1.363 1.00 0.00 H new ATOM 0 HA CYS A 31 -13.134 0.600 1.037 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -11.661 2.502 0.263 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -10.816 1.101 0.889 1.00 0.00 H new ATOM 0 HG CYS A 31 -11.241 1.339 -2.487 1.00 0.00 H new ATOM 496 N VAL A 32 -14.775 1.894 -0.177 1.00 0.00 N ATOM 497 CA VAL A 32 -15.822 2.657 -0.839 1.00 0.00 C ATOM 498 C VAL A 32 -16.027 3.963 -0.092 1.00 0.00 C ATOM 499 O VAL A 32 -15.439 4.168 0.968 1.00 0.00 O ATOM 500 CB VAL A 32 -17.157 1.881 -0.908 1.00 0.00 C ATOM 501 CG1 VAL A 32 -17.017 0.650 -1.788 1.00 0.00 C ATOM 502 CG2 VAL A 32 -17.636 1.495 0.482 1.00 0.00 C ATOM 0 H VAL A 32 -14.894 1.814 0.833 1.00 0.00 H new ATOM 0 HA VAL A 32 -15.505 2.846 -1.865 1.00 0.00 H new ATOM 0 HB VAL A 32 -17.905 2.537 -1.352 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -17.968 0.118 -1.823 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -16.733 0.954 -2.796 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -16.249 -0.006 -1.377 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -18.577 0.950 0.404 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -16.889 0.862 0.962 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -17.786 2.395 1.078 1.00 0.00 H new ATOM 512 N TYR A 33 -16.843 4.846 -0.632 1.00 0.00 N ATOM 513 CA TYR A 33 -17.038 6.149 -0.024 1.00 0.00 C ATOM 514 C TYR A 33 -18.361 6.197 0.725 1.00 0.00 C ATOM 515 O TYR A 33 -19.405 6.546 0.172 1.00 0.00 O ATOM 516 CB TYR A 33 -16.933 7.244 -1.083 1.00 0.00 C ATOM 517 CG TYR A 33 -15.615 7.189 -1.825 1.00 0.00 C ATOM 518 CD1 TYR A 33 -15.570 6.900 -3.182 1.00 0.00 C ATOM 519 CD2 TYR A 33 -14.412 7.393 -1.157 1.00 0.00 C ATOM 520 CE1 TYR A 33 -14.366 6.819 -3.853 1.00 0.00 C ATOM 521 CE2 TYR A 33 -13.204 7.317 -1.823 1.00 0.00 C ATOM 522 CZ TYR A 33 -13.187 7.027 -3.170 1.00 0.00 C ATOM 523 OH TYR A 33 -11.986 6.946 -3.837 1.00 0.00 O ATOM 0 H TYR A 33 -17.379 4.688 -1.485 1.00 0.00 H new ATOM 0 HA TYR A 33 -16.250 6.325 0.709 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -17.754 7.142 -1.793 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -17.042 8.219 -0.608 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -16.491 6.736 -3.721 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -14.423 7.615 -0.100 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -14.348 6.594 -4.909 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -12.279 7.484 -1.291 1.00 0.00 H new ATOM 0 HH TYR A 33 -11.280 7.347 -3.288 1.00 0.00 H new ATOM 533 N ARG A 34 -18.283 5.831 1.992 1.00 0.00 N ATOM 534 CA ARG A 34 -19.435 5.745 2.870 1.00 0.00 C ATOM 535 C ARG A 34 -19.553 7.034 3.675 1.00 0.00 C ATOM 536 O ARG A 34 -18.644 7.386 4.426 1.00 0.00 O ATOM 537 CB ARG A 34 -19.261 4.528 3.784 1.00 0.00 C ATOM 538 CG ARG A 34 -20.430 4.241 4.705 1.00 0.00 C ATOM 539 CD ARG A 34 -20.259 2.896 5.387 1.00 0.00 C ATOM 540 NE ARG A 34 -21.394 2.552 6.243 1.00 0.00 N ATOM 541 CZ ARG A 34 -21.274 1.992 7.447 1.00 0.00 C ATOM 542 NH1 ARG A 34 -20.073 1.816 7.987 1.00 0.00 N ATOM 543 NH2 ARG A 34 -22.357 1.635 8.124 1.00 0.00 N ATOM 0 H ARG A 34 -17.404 5.582 2.446 1.00 0.00 H new ATOM 0 HA ARG A 34 -20.353 5.623 2.295 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -19.084 3.650 3.163 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -18.368 4.674 4.391 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -20.509 5.027 5.456 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -21.359 4.250 4.135 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -20.132 2.122 4.630 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -19.348 2.909 5.985 1.00 0.00 H new ATOM 0 HE ARG A 34 -22.333 2.752 5.898 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -19.238 2.110 7.480 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -19.986 1.387 8.908 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -23.282 1.789 7.724 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -22.265 1.207 9.045 1.00 0.00 H new ATOM 557 N ASN A 35 -20.667 7.742 3.493 1.00 0.00 N ATOM 558 CA ASN A 35 -20.867 9.082 4.068 1.00 0.00 C ATOM 559 C ASN A 35 -19.848 10.047 3.479 1.00 0.00 C ATOM 560 O ASN A 35 -19.538 11.085 4.063 1.00 0.00 O ATOM 561 CB ASN A 35 -20.744 9.097 5.601 1.00 0.00 C ATOM 562 CG ASN A 35 -21.496 7.973 6.277 1.00 0.00 C ATOM 563 OD1 ASN A 35 -20.780 6.909 6.595 1.00 0.00 O flip ATOM 564 ND2 ASN A 35 -22.698 8.065 6.529 1.00 0.00 N flip ATOM 0 H ASN A 35 -21.459 7.408 2.944 1.00 0.00 H new ATOM 0 HA ASN A 35 -21.883 9.388 3.817 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -19.691 9.034 5.874 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -21.115 10.050 5.978 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -23.212 8.906 6.265 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -23.180 7.300 7.002 1.00 0.00 H new ATOM 571 N GLY A 36 -19.322 9.686 2.317 1.00 0.00 N ATOM 572 CA GLY A 36 -18.282 10.473 1.693 1.00 0.00 C ATOM 573 C GLY A 36 -16.902 10.110 2.208 1.00 0.00 C ATOM 574 O GLY A 36 -15.895 10.604 1.702 1.00 0.00 O ATOM 0 H GLY A 36 -19.601 8.856 1.794 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -18.315 10.326 0.614 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -18.470 11.531 1.876 1.00 0.00 H new ATOM 578 N VAL A 37 -16.851 9.240 3.208 1.00 0.00 N ATOM 579 CA VAL A 37 -15.585 8.830 3.797 1.00 0.00 C ATOM 580 C VAL A 37 -15.155 7.485 3.239 1.00 0.00 C ATOM 581 O VAL A 37 -15.958 6.561 3.120 1.00 0.00 O ATOM 582 CB VAL A 37 -15.682 8.733 5.332 1.00 0.00 C ATOM 583 CG1 VAL A 37 -14.316 8.472 5.948 1.00 0.00 C ATOM 584 CG2 VAL A 37 -16.305 9.992 5.914 1.00 0.00 C ATOM 0 H VAL A 37 -17.673 8.805 3.628 1.00 0.00 H new ATOM 0 HA VAL A 37 -14.846 9.589 3.542 1.00 0.00 H new ATOM 0 HB VAL A 37 -16.328 7.890 5.576 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -14.412 8.408 7.032 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -13.916 7.534 5.563 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -13.639 9.287 5.691 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -16.363 9.901 6.999 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -15.692 10.855 5.655 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -17.307 10.124 5.506 1.00 0.00 H new ATOM 594 N ARG A 38 -13.889 7.390 2.886 1.00 0.00 N ATOM 595 CA ARG A 38 -13.340 6.165 2.339 1.00 0.00 C ATOM 596 C ARG A 38 -13.261 5.087 3.415 1.00 0.00 C ATOM 597 O ARG A 38 -12.423 5.143 4.319 1.00 0.00 O ATOM 598 CB ARG A 38 -11.965 6.434 1.737 1.00 0.00 C ATOM 599 CG ARG A 38 -11.326 5.206 1.111 1.00 0.00 C ATOM 600 CD ARG A 38 -10.032 5.548 0.393 1.00 0.00 C ATOM 601 NE ARG A 38 -8.987 6.004 1.312 1.00 0.00 N ATOM 602 CZ ARG A 38 -7.781 5.438 1.416 1.00 0.00 C ATOM 603 NH1 ARG A 38 -7.486 4.348 0.715 1.00 0.00 N ATOM 604 NH2 ARG A 38 -6.877 5.954 2.237 1.00 0.00 N ATOM 0 H ARG A 38 -13.216 8.152 2.969 1.00 0.00 H new ATOM 0 HA ARG A 38 -13.999 5.804 1.550 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.055 7.213 0.980 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.306 6.820 2.515 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -11.127 4.465 1.885 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -12.023 4.752 0.407 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -9.678 4.671 -0.149 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -10.225 6.324 -0.347 1.00 0.00 H new ATOM 0 HE ARG A 38 -9.193 6.804 1.910 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.182 3.938 0.092 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.563 3.921 0.800 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -7.102 6.782 2.788 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -5.956 5.523 2.317 1.00 0.00 H new ATOM 618 N VAL A 39 -14.148 4.117 3.311 1.00 0.00 N ATOM 619 CA VAL A 39 -14.239 3.047 4.282 1.00 0.00 C ATOM 620 C VAL A 39 -13.740 1.743 3.668 1.00 0.00 C ATOM 621 O VAL A 39 -14.097 1.396 2.541 1.00 0.00 O ATOM 622 CB VAL A 39 -15.691 2.902 4.797 1.00 0.00 C ATOM 623 CG1 VAL A 39 -16.600 2.351 3.721 1.00 0.00 C ATOM 624 CG2 VAL A 39 -15.761 2.053 6.056 1.00 0.00 C ATOM 0 H VAL A 39 -14.825 4.049 2.551 1.00 0.00 H new ATOM 0 HA VAL A 39 -13.606 3.289 5.136 1.00 0.00 H new ATOM 0 HB VAL A 39 -16.042 3.901 5.057 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -17.613 2.260 4.112 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -16.601 3.025 2.865 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -16.242 1.370 3.410 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -16.797 1.976 6.385 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -15.372 1.057 5.845 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -15.164 2.517 6.841 1.00 0.00 H new ATOM 634 N CYS A 40 -12.879 1.048 4.387 1.00 0.00 N ATOM 635 CA CYS A 40 -12.301 -0.184 3.887 1.00 0.00 C ATOM 636 C CYS A 40 -12.564 -1.332 4.849 1.00 0.00 C ATOM 637 O CYS A 40 -12.490 -1.164 6.066 1.00 0.00 O ATOM 638 CB CYS A 40 -10.800 -0.003 3.659 1.00 0.00 C ATOM 639 SG CYS A 40 -9.910 0.668 5.081 1.00 0.00 S ATOM 0 H CYS A 40 -12.565 1.316 5.320 1.00 0.00 H new ATOM 0 HA CYS A 40 -12.772 -0.429 2.935 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -10.365 -0.967 3.394 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -10.651 0.659 2.806 1.00 0.00 H new ATOM 0 HG CYS A 40 -8.648 0.781 4.789 1.00 0.00 H new ATOM 645 N HIS A 41 -12.887 -2.491 4.300 1.00 0.00 N ATOM 646 CA HIS A 41 -13.162 -3.664 5.115 1.00 0.00 C ATOM 647 C HIS A 41 -12.399 -4.879 4.616 1.00 0.00 C ATOM 648 O HIS A 41 -11.822 -4.865 3.522 1.00 0.00 O ATOM 649 CB HIS A 41 -14.665 -3.979 5.190 1.00 0.00 C ATOM 650 CG HIS A 41 -15.359 -4.140 3.871 1.00 0.00 C ATOM 651 ND1 HIS A 41 -15.673 -5.370 3.336 1.00 0.00 N ATOM 652 CD2 HIS A 41 -15.840 -3.222 3.000 1.00 0.00 C ATOM 653 CE1 HIS A 41 -16.317 -5.201 2.198 1.00 0.00 C ATOM 654 NE2 HIS A 41 -16.432 -3.908 1.972 1.00 0.00 N ATOM 0 H HIS A 41 -12.965 -2.646 3.295 1.00 0.00 H new ATOM 0 HA HIS A 41 -12.819 -3.426 6.122 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -14.798 -4.896 5.765 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -15.158 -3.181 5.745 1.00 0.00 H new ATOM 0 HD1 HIS A 41 -15.443 -6.271 3.755 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -15.770 -2.149 3.097 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -16.688 -5.989 1.559 1.00 0.00 H new ATOM 663 N ARG A 42 -12.386 -5.913 5.442 1.00 0.00 N ATOM 664 CA ARG A 42 -11.723 -7.171 5.121 1.00 0.00 C ATOM 665 C ARG A 42 -12.332 -7.799 3.872 1.00 0.00 C ATOM 666 O ARG A 42 -13.511 -7.597 3.570 1.00 0.00 O ATOM 667 CB ARG A 42 -11.847 -8.131 6.306 1.00 0.00 C ATOM 668 CG ARG A 42 -13.286 -8.400 6.717 1.00 0.00 C ATOM 669 CD ARG A 42 -13.366 -9.223 7.990 1.00 0.00 C ATOM 670 NE ARG A 42 -14.746 -9.411 8.431 1.00 0.00 N ATOM 671 CZ ARG A 42 -15.091 -9.843 9.642 1.00 0.00 C ATOM 672 NH1 ARG A 42 -14.158 -10.149 10.536 1.00 0.00 N ATOM 673 NH2 ARG A 42 -16.373 -9.972 9.956 1.00 0.00 N ATOM 0 H ARG A 42 -12.836 -5.905 6.357 1.00 0.00 H new ATOM 0 HA ARG A 42 -10.670 -6.972 4.923 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -11.367 -9.076 6.050 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -11.305 -7.718 7.157 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -13.805 -7.453 6.864 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -13.801 -8.924 5.912 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -12.902 -10.195 7.823 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -12.797 -8.729 8.778 1.00 0.00 H new ATOM 0 HE ARG A 42 -15.492 -9.198 7.769 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -13.171 -10.053 10.296 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -14.428 -10.480 11.462 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -17.092 -9.740 9.270 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -16.640 -10.303 10.883 1.00 0.00 H new ATOM 687 N ARG A 43 -11.515 -8.549 3.145 1.00 0.00 N ATOM 688 CA ARG A 43 -11.945 -9.171 1.907 1.00 0.00 C ATOM 689 C ARG A 43 -12.794 -10.400 2.175 1.00 0.00 C ATOM 690 O ARG A 43 -12.888 -10.877 3.309 1.00 0.00 O ATOM 691 CB ARG A 43 -10.751 -9.562 1.042 1.00 0.00 C ATOM 692 CG ARG A 43 -10.107 -8.398 0.309 1.00 0.00 C ATOM 693 CD ARG A 43 -8.958 -7.787 1.095 1.00 0.00 C ATOM 694 NE ARG A 43 -9.408 -6.849 2.123 1.00 0.00 N ATOM 695 CZ ARG A 43 -8.590 -6.261 2.995 1.00 0.00 C ATOM 696 NH1 ARG A 43 -7.297 -6.554 2.998 1.00 0.00 N ATOM 697 NH2 ARG A 43 -9.066 -5.388 3.873 1.00 0.00 N ATOM 0 H ARG A 43 -10.545 -8.740 3.396 1.00 0.00 H new ATOM 0 HA ARG A 43 -12.545 -8.435 1.372 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -10.001 -10.040 1.672 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -11.073 -10.304 0.311 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -9.741 -8.739 -0.660 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -10.859 -7.633 0.115 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -8.381 -8.584 1.565 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -8.288 -7.271 0.408 1.00 0.00 H new ATOM 0 HE ARG A 43 -10.403 -6.633 2.175 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -6.926 -7.231 2.332 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -6.673 -6.102 3.667 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -10.061 -5.165 3.882 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -8.437 -4.940 4.539 1.00 0.00 H new ATOM 711 N ALA A 44 -13.404 -10.900 1.119 1.00 0.00 N ATOM 712 CA ALA A 44 -14.232 -12.089 1.185 1.00 0.00 C ATOM 713 C ALA A 44 -14.195 -12.808 -0.154 1.00 0.00 C ATOM 714 O ALA A 44 -15.213 -13.295 -0.649 1.00 0.00 O ATOM 715 CB ALA A 44 -15.660 -11.721 1.557 1.00 0.00 C ATOM 0 H ALA A 44 -13.339 -10.492 0.187 1.00 0.00 H new ATOM 0 HA ALA A 44 -13.843 -12.755 1.956 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -16.268 -12.624 1.602 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -15.667 -11.229 2.530 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -16.069 -11.045 0.806 1.00 0.00 H new ATOM 721 N ASN A 45 -13.015 -12.853 -0.747 1.00 0.00 N ATOM 722 CA ASN A 45 -12.841 -13.462 -2.053 1.00 0.00 C ATOM 723 C ASN A 45 -12.180 -14.826 -1.911 1.00 0.00 C ATOM 724 O ASN A 45 -11.182 -14.931 -1.169 1.00 0.00 O ATOM 725 CB ASN A 45 -12.021 -12.549 -2.973 1.00 0.00 C ATOM 726 CG ASN A 45 -10.576 -12.391 -2.535 1.00 0.00 C ATOM 727 OD1 ASN A 45 -10.256 -11.551 -1.694 1.00 0.00 O ATOM 728 ND2 ASN A 45 -9.690 -13.182 -3.120 1.00 0.00 N ATOM 729 OXT ASN A 45 -12.666 -15.792 -2.535 1.00 0.00 O ATOM 0 H ASN A 45 -12.159 -12.473 -0.342 1.00 0.00 H new ATOM 0 HA ASN A 45 -13.822 -13.599 -2.507 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -12.044 -12.951 -3.986 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -12.491 -11.566 -3.010 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.702 -13.108 -2.878 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.996 -13.866 -3.812 1.00 0.00 H new TER 736 ASN A 45