USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=6 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+ 178:sc= -0.0981 (180deg=-0.105) USER MOD Single : A 3 GLN : amide:sc= -1.29 K(o=-1.3,f=-5.6!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot -39:sc= 0.558 USER MOD Single : A 14 LYS NZ :NH3+ 144:sc=-0.00473 (180deg=-0.239) 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= 0.157 K(o=0.16,f=-5.2!) USER MOD Single : A 31 CYS SG : rot 41:sc= 0.173 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.852 X(o=-0.85,f=-0.37) USER MOD Single : A 40 CYS SG : rot 180:sc= -2.38! USER MOD Single : A 41 HIS : no HD1:sc= -0.942 X(o=-0.94,f=-1.2) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.0094) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 21.998 -0.560 26.690 1.00 0.00 N ATOM 2 CA ARG A 1 21.597 -1.979 26.531 1.00 0.00 C ATOM 3 C ARG A 1 21.378 -2.337 25.059 1.00 0.00 C ATOM 4 O ARG A 1 21.130 -3.499 24.731 1.00 0.00 O ATOM 5 CB ARG A 1 20.326 -2.272 27.339 1.00 0.00 C ATOM 6 CG ARG A 1 19.100 -1.504 26.871 1.00 0.00 C ATOM 7 CD ARG A 1 17.876 -1.839 27.709 1.00 0.00 C ATOM 8 NE ARG A 1 17.535 -3.261 27.648 1.00 0.00 N ATOM 9 CZ ARG A 1 16.521 -3.815 28.311 1.00 0.00 C ATOM 10 NH1 ARG A 1 15.722 -3.068 29.064 1.00 0.00 N ATOM 11 NH2 ARG A 1 16.301 -5.119 28.209 1.00 0.00 N ATOM 0 H1 ARG A 1 22.106 -0.341 27.701 1.00 0.00 H new ATOM 0 H2 ARG A 1 22.902 -0.398 26.203 1.00 0.00 H new ATOM 0 H3 ARG A 1 21.268 0.055 26.278 1.00 0.00 H new ATOM 0 HA ARG A 1 22.411 -2.596 26.912 1.00 0.00 H new ATOM 0 HB2 ARG A 1 20.114 -3.340 27.287 1.00 0.00 H new ATOM 0 HB3 ARG A 1 20.512 -2.035 28.386 1.00 0.00 H new ATOM 0 HG2 ARG A 1 19.298 -0.433 26.926 1.00 0.00 H new ATOM 0 HG3 ARG A 1 18.901 -1.738 25.825 1.00 0.00 H new ATOM 0 HD2 ARG A 1 18.059 -1.555 28.745 1.00 0.00 H new ATOM 0 HD3 ARG A 1 17.028 -1.249 27.362 1.00 0.00 H new ATOM 0 HE ARG A 1 18.110 -3.866 27.061 1.00 0.00 H new ATOM 0 HH11 ARG A 1 15.883 -2.063 29.137 1.00 0.00 H new ATOM 0 HH12 ARG A 1 14.947 -3.499 29.569 1.00 0.00 H new ATOM 0 HH21 ARG A 1 16.907 -5.694 27.624 1.00 0.00 H new ATOM 0 HH22 ARG A 1 15.526 -5.547 28.715 1.00 0.00 H new ATOM 27 N VAL A 2 21.475 -1.349 24.169 1.00 0.00 N ATOM 28 CA VAL A 2 21.314 -1.595 22.739 1.00 0.00 C ATOM 29 C VAL A 2 22.623 -2.120 22.155 1.00 0.00 C ATOM 30 O VAL A 2 23.346 -1.406 21.455 1.00 0.00 O ATOM 31 CB VAL A 2 20.883 -0.322 21.975 1.00 0.00 C ATOM 32 CG1 VAL A 2 20.433 -0.668 20.563 1.00 0.00 C ATOM 33 CG2 VAL A 2 19.782 0.412 22.720 1.00 0.00 C ATOM 0 H VAL A 2 21.663 -0.377 24.413 1.00 0.00 H new ATOM 0 HA VAL A 2 20.525 -2.337 22.621 1.00 0.00 H new ATOM 0 HB VAL A 2 21.747 0.339 21.909 1.00 0.00 H new ATOM 0 HG11 VAL A 2 20.134 0.242 20.043 1.00 0.00 H new ATOM 0 HG12 VAL A 2 21.255 -1.140 20.025 1.00 0.00 H new ATOM 0 HG13 VAL A 2 19.587 -1.354 20.609 1.00 0.00 H new ATOM 0 HG21 VAL A 2 19.497 1.304 22.162 1.00 0.00 H new ATOM 0 HG22 VAL A 2 18.916 -0.242 22.826 1.00 0.00 H new ATOM 0 HG23 VAL A 2 20.141 0.702 23.707 1.00 0.00 H new ATOM 43 N GLN A 3 22.925 -3.368 22.471 1.00 0.00 N ATOM 44 CA GLN A 3 24.174 -3.987 22.063 1.00 0.00 C ATOM 45 C GLN A 3 23.880 -5.226 21.217 1.00 0.00 C ATOM 46 O GLN A 3 22.737 -5.424 20.798 1.00 0.00 O ATOM 47 CB GLN A 3 24.993 -4.351 23.306 1.00 0.00 C ATOM 48 CG GLN A 3 26.504 -4.293 23.113 1.00 0.00 C ATOM 49 CD GLN A 3 27.024 -2.883 22.876 1.00 0.00 C ATOM 50 OE1 GLN A 3 26.346 -2.038 22.292 1.00 0.00 O ATOM 51 NE2 GLN A 3 28.231 -2.615 23.343 1.00 0.00 N ATOM 0 H GLN A 3 22.314 -3.978 23.015 1.00 0.00 H new ATOM 0 HA GLN A 3 24.755 -3.290 21.459 1.00 0.00 H new ATOM 0 HB2 GLN A 3 24.718 -3.676 24.116 1.00 0.00 H new ATOM 0 HB3 GLN A 3 24.719 -5.357 23.623 1.00 0.00 H new ATOM 0 HG2 GLN A 3 26.993 -4.710 23.993 1.00 0.00 H new ATOM 0 HG3 GLN A 3 26.780 -4.922 22.267 1.00 0.00 H new ATOM 0 HE21 GLN A 3 28.765 -3.340 23.822 1.00 0.00 H new ATOM 0 HE22 GLN A 3 28.628 -1.683 23.224 1.00 0.00 H new ATOM 60 N GLY A 4 24.894 -6.048 20.961 1.00 0.00 N ATOM 61 CA GLY A 4 24.711 -7.243 20.148 1.00 0.00 C ATOM 62 C GLY A 4 23.594 -8.144 20.653 1.00 0.00 C ATOM 63 O GLY A 4 22.957 -8.853 19.876 1.00 0.00 O ATOM 0 H GLY A 4 25.845 -5.909 21.303 1.00 0.00 H new ATOM 0 HA2 GLY A 4 24.495 -6.947 19.121 1.00 0.00 H new ATOM 0 HA3 GLY A 4 25.643 -7.807 20.127 1.00 0.00 H new ATOM 67 N ARG A 5 23.354 -8.111 21.955 1.00 0.00 N ATOM 68 CA ARG A 5 22.293 -8.904 22.566 1.00 0.00 C ATOM 69 C ARG A 5 20.917 -8.405 22.138 1.00 0.00 C ATOM 70 O ARG A 5 19.964 -9.174 22.065 1.00 0.00 O ATOM 71 CB ARG A 5 22.391 -8.830 24.088 1.00 0.00 C ATOM 72 CG ARG A 5 22.130 -7.434 24.631 1.00 0.00 C ATOM 73 CD ARG A 5 22.152 -7.404 26.143 1.00 0.00 C ATOM 74 NE ARG A 5 23.477 -7.712 26.677 1.00 0.00 N ATOM 75 CZ ARG A 5 23.709 -8.003 27.951 1.00 0.00 C ATOM 76 NH1 ARG A 5 22.702 -8.066 28.812 1.00 0.00 N ATOM 77 NH2 ARG A 5 24.949 -8.235 28.367 1.00 0.00 N ATOM 0 H ARG A 5 23.883 -7.540 22.614 1.00 0.00 H new ATOM 0 HA ARG A 5 22.417 -9.934 22.233 1.00 0.00 H new ATOM 0 HB2 ARG A 5 21.675 -9.525 24.527 1.00 0.00 H new ATOM 0 HB3 ARG A 5 23.384 -9.156 24.399 1.00 0.00 H new ATOM 0 HG2 ARG A 5 22.882 -6.747 24.243 1.00 0.00 H new ATOM 0 HG3 ARG A 5 21.162 -7.081 24.275 1.00 0.00 H new ATOM 0 HD2 ARG A 5 21.841 -6.419 26.491 1.00 0.00 H new ATOM 0 HD3 ARG A 5 21.429 -8.122 26.531 1.00 0.00 H new ATOM 0 HE ARG A 5 24.269 -7.703 26.034 1.00 0.00 H new ATOM 0 HH11 ARG A 5 21.748 -7.891 28.495 1.00 0.00 H new ATOM 0 HH12 ARG A 5 22.881 -8.290 29.791 1.00 0.00 H new ATOM 0 HH21 ARG A 5 25.725 -8.190 27.707 1.00 0.00 H new ATOM 0 HH22 ARG A 5 25.125 -8.458 29.347 1.00 0.00 H new ATOM 91 N TRP A 6 20.820 -7.116 21.859 1.00 0.00 N ATOM 92 CA TRP A 6 19.536 -6.492 21.600 1.00 0.00 C ATOM 93 C TRP A 6 19.224 -6.484 20.107 1.00 0.00 C ATOM 94 O TRP A 6 18.062 -6.451 19.704 1.00 0.00 O ATOM 95 CB TRP A 6 19.526 -5.068 22.162 1.00 0.00 C ATOM 96 CG TRP A 6 18.165 -4.438 22.155 1.00 0.00 C ATOM 97 CD1 TRP A 6 17.695 -3.500 21.281 1.00 0.00 C ATOM 98 CD2 TRP A 6 17.093 -4.715 23.061 1.00 0.00 C ATOM 99 NE1 TRP A 6 16.397 -3.176 21.592 1.00 0.00 N ATOM 100 CE2 TRP A 6 16.005 -3.910 22.681 1.00 0.00 C ATOM 101 CE3 TRP A 6 16.949 -5.568 24.158 1.00 0.00 C ATOM 102 CZ2 TRP A 6 14.790 -3.931 23.360 1.00 0.00 C ATOM 103 CZ3 TRP A 6 15.743 -5.588 24.831 1.00 0.00 C ATOM 104 CH2 TRP A 6 14.677 -4.775 24.430 1.00 0.00 C ATOM 0 H TRP A 6 21.617 -6.482 21.806 1.00 0.00 H new ATOM 0 HA TRP A 6 18.761 -7.074 22.099 1.00 0.00 H new ATOM 0 HB2 TRP A 6 19.906 -5.085 23.184 1.00 0.00 H new ATOM 0 HB3 TRP A 6 20.208 -4.450 21.579 1.00 0.00 H new ATOM 0 HD1 TRP A 6 18.261 -3.075 20.465 1.00 0.00 H new ATOM 0 HE1 TRP A 6 15.819 -2.499 21.094 1.00 0.00 H new ATOM 0 HE3 TRP A 6 17.766 -6.200 24.474 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 13.966 -3.303 23.053 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 15.621 -6.242 25.681 1.00 0.00 H new ATOM 0 HH2 TRP A 6 13.746 -4.815 24.977 1.00 0.00 H new ATOM 115 N LYS A 7 20.263 -6.545 19.285 1.00 0.00 N ATOM 116 CA LYS A 7 20.082 -6.535 17.838 1.00 0.00 C ATOM 117 C LYS A 7 19.628 -7.898 17.333 1.00 0.00 C ATOM 118 O LYS A 7 19.394 -8.084 16.141 1.00 0.00 O ATOM 119 CB LYS A 7 21.360 -6.085 17.124 1.00 0.00 C ATOM 120 CG LYS A 7 22.593 -6.933 17.391 1.00 0.00 C ATOM 121 CD LYS A 7 22.686 -8.114 16.436 1.00 0.00 C ATOM 122 CE LYS A 7 23.961 -8.911 16.649 1.00 0.00 C ATOM 123 NZ LYS A 7 24.063 -10.051 15.702 1.00 0.00 N ATOM 0 H LYS A 7 21.234 -6.602 19.592 1.00 0.00 H new ATOM 0 HA LYS A 7 19.298 -5.813 17.607 1.00 0.00 H new ATOM 0 HB2 LYS A 7 21.172 -6.077 16.050 1.00 0.00 H new ATOM 0 HB3 LYS A 7 21.577 -5.058 17.417 1.00 0.00 H new ATOM 0 HG2 LYS A 7 23.486 -6.316 17.294 1.00 0.00 H new ATOM 0 HG3 LYS A 7 22.568 -7.297 18.418 1.00 0.00 H new ATOM 0 HD2 LYS A 7 21.823 -8.764 16.577 1.00 0.00 H new ATOM 0 HD3 LYS A 7 22.650 -7.754 15.408 1.00 0.00 H new ATOM 0 HE2 LYS A 7 24.824 -8.257 16.525 1.00 0.00 H new ATOM 0 HE3 LYS A 7 23.989 -9.285 17.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 24.946 -10.571 15.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 23.253 -10.689 15.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 24.061 -9.693 14.726 1.00 0.00 H new ATOM 137 N VAL A 8 19.500 -8.839 18.258 1.00 0.00 N ATOM 138 CA VAL A 8 19.004 -10.179 17.949 1.00 0.00 C ATOM 139 C VAL A 8 17.601 -10.107 17.339 1.00 0.00 C ATOM 140 O VAL A 8 17.183 -11.001 16.606 1.00 0.00 O ATOM 141 CB VAL A 8 18.981 -11.083 19.208 1.00 0.00 C ATOM 142 CG1 VAL A 8 17.928 -10.617 20.204 1.00 0.00 C ATOM 143 CG2 VAL A 8 18.759 -12.540 18.830 1.00 0.00 C ATOM 0 H VAL A 8 19.735 -8.699 19.241 1.00 0.00 H new ATOM 0 HA VAL A 8 19.689 -10.620 17.225 1.00 0.00 H new ATOM 0 HB VAL A 8 19.956 -11.002 19.689 1.00 0.00 H new ATOM 0 HG11 VAL A 8 17.937 -11.271 21.076 1.00 0.00 H new ATOM 0 HG12 VAL A 8 18.148 -9.596 20.515 1.00 0.00 H new ATOM 0 HG13 VAL A 8 16.944 -10.650 19.736 1.00 0.00 H new ATOM 0 HG21 VAL A 8 18.747 -13.152 19.732 1.00 0.00 H new ATOM 0 HG22 VAL A 8 17.806 -12.640 18.311 1.00 0.00 H new ATOM 0 HG23 VAL A 8 19.565 -12.873 18.176 1.00 0.00 H new ATOM 153 N ARG A 9 16.889 -9.020 17.630 1.00 0.00 N ATOM 154 CA ARG A 9 15.566 -8.786 17.062 1.00 0.00 C ATOM 155 C ARG A 9 15.640 -8.697 15.538 1.00 0.00 C ATOM 156 O ARG A 9 14.679 -9.015 14.837 1.00 0.00 O ATOM 157 CB ARG A 9 14.957 -7.504 17.638 1.00 0.00 C ATOM 158 CG ARG A 9 15.840 -6.277 17.469 1.00 0.00 C ATOM 159 CD ARG A 9 15.156 -5.024 17.987 1.00 0.00 C ATOM 160 NE ARG A 9 16.025 -3.851 17.909 1.00 0.00 N ATOM 161 CZ ARG A 9 15.609 -2.638 17.542 1.00 0.00 C ATOM 162 NH1 ARG A 9 14.342 -2.435 17.189 1.00 0.00 N ATOM 163 NH2 ARG A 9 16.464 -1.627 17.528 1.00 0.00 N ATOM 0 H ARG A 9 17.210 -8.285 18.260 1.00 0.00 H new ATOM 0 HA ARG A 9 14.927 -9.628 17.327 1.00 0.00 H new ATOM 0 HB2 ARG A 9 13.998 -7.319 17.155 1.00 0.00 H new ATOM 0 HB3 ARG A 9 14.756 -7.653 18.699 1.00 0.00 H new ATOM 0 HG2 ARG A 9 16.779 -6.427 18.002 1.00 0.00 H new ATOM 0 HG3 ARG A 9 16.088 -6.148 16.415 1.00 0.00 H new ATOM 0 HD2 ARG A 9 14.249 -4.842 17.410 1.00 0.00 H new ATOM 0 HD3 ARG A 9 14.850 -5.180 19.021 1.00 0.00 H new ATOM 0 HE ARG A 9 17.009 -3.967 18.150 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.680 -3.211 17.198 1.00 0.00 H new ATOM 0 HH12 ARG A 9 14.033 -1.504 16.910 1.00 0.00 H new ATOM 0 HH21 ARG A 9 17.436 -1.778 17.797 1.00 0.00 H new ATOM 0 HH22 ARG A 9 16.150 -0.698 17.248 1.00 0.00 H new ATOM 177 N ALA A 10 16.798 -8.289 15.030 1.00 0.00 N ATOM 178 CA ALA A 10 17.010 -8.162 13.596 1.00 0.00 C ATOM 179 C ALA A 10 17.338 -9.515 12.976 1.00 0.00 C ATOM 180 O ALA A 10 17.564 -9.626 11.774 1.00 0.00 O ATOM 181 CB ALA A 10 18.119 -7.161 13.311 1.00 0.00 C ATOM 0 H ALA A 10 17.609 -8.039 15.597 1.00 0.00 H new ATOM 0 HA ALA A 10 16.088 -7.796 13.144 1.00 0.00 H new ATOM 0 HB1 ALA A 10 18.266 -7.077 12.234 1.00 0.00 H new ATOM 0 HB2 ALA A 10 17.844 -6.187 13.717 1.00 0.00 H new ATOM 0 HB3 ALA A 10 19.044 -7.500 13.778 1.00 0.00 H new ATOM 187 N SER A 11 17.378 -10.544 13.803 1.00 0.00 N ATOM 188 CA SER A 11 17.624 -11.890 13.323 1.00 0.00 C ATOM 189 C SER A 11 16.305 -12.648 13.201 1.00 0.00 C ATOM 190 O SER A 11 16.292 -13.859 12.990 1.00 0.00 O ATOM 191 CB SER A 11 18.581 -12.626 14.270 1.00 0.00 C ATOM 192 OG SER A 11 18.971 -13.884 13.740 1.00 0.00 O ATOM 0 H SER A 11 17.243 -10.472 14.811 1.00 0.00 H new ATOM 0 HA SER A 11 18.089 -11.835 12.339 1.00 0.00 H new ATOM 0 HB2 SER A 11 19.465 -12.013 14.444 1.00 0.00 H new ATOM 0 HB3 SER A 11 18.098 -12.771 15.237 1.00 0.00 H new ATOM 0 HG SER A 11 18.202 -14.309 13.306 1.00 0.00 H new ATOM 198 N PHE A 12 15.193 -11.927 13.340 1.00 0.00 N ATOM 199 CA PHE A 12 13.876 -12.554 13.307 1.00 0.00 C ATOM 200 C PHE A 12 13.067 -12.176 12.063 1.00 0.00 C ATOM 201 O PHE A 12 11.998 -12.743 11.833 1.00 0.00 O ATOM 202 CB PHE A 12 13.071 -12.187 14.558 1.00 0.00 C ATOM 203 CG PHE A 12 13.709 -12.609 15.853 1.00 0.00 C ATOM 204 CD1 PHE A 12 13.736 -11.745 16.933 1.00 0.00 C ATOM 205 CD2 PHE A 12 14.280 -13.866 15.989 1.00 0.00 C ATOM 206 CE1 PHE A 12 14.319 -12.123 18.127 1.00 0.00 C ATOM 207 CE2 PHE A 12 14.867 -14.248 17.180 1.00 0.00 C ATOM 208 CZ PHE A 12 14.886 -13.375 18.250 1.00 0.00 C ATOM 0 H PHE A 12 15.179 -10.916 13.475 1.00 0.00 H new ATOM 0 HA PHE A 12 14.053 -13.629 13.276 1.00 0.00 H new ATOM 0 HB2 PHE A 12 12.922 -11.107 14.575 1.00 0.00 H new ATOM 0 HB3 PHE A 12 12.084 -12.644 14.487 1.00 0.00 H new ATOM 0 HD1 PHE A 12 13.296 -10.763 16.842 1.00 0.00 H new ATOM 0 HD2 PHE A 12 14.266 -14.553 15.156 1.00 0.00 H new ATOM 0 HE1 PHE A 12 14.331 -11.439 18.963 1.00 0.00 H new ATOM 0 HE2 PHE A 12 15.311 -15.228 17.274 1.00 0.00 H new ATOM 0 HZ PHE A 12 15.344 -13.672 19.182 1.00 0.00 H new ATOM 218 N PHE A 13 13.555 -11.239 11.248 1.00 0.00 N ATOM 219 CA PHE A 13 12.738 -10.730 10.144 1.00 0.00 C ATOM 220 C PHE A 13 12.762 -11.663 8.937 1.00 0.00 C ATOM 221 O PHE A 13 12.052 -11.442 7.955 1.00 0.00 O ATOM 222 CB PHE A 13 13.120 -9.293 9.740 1.00 0.00 C ATOM 223 CG PHE A 13 14.468 -9.126 9.087 1.00 0.00 C ATOM 224 CD1 PHE A 13 14.668 -9.493 7.764 1.00 0.00 C ATOM 225 CD2 PHE A 13 15.524 -8.569 9.786 1.00 0.00 C ATOM 226 CE1 PHE A 13 15.895 -9.313 7.157 1.00 0.00 C ATOM 227 CE2 PHE A 13 16.755 -8.389 9.184 1.00 0.00 C ATOM 228 CZ PHE A 13 16.940 -8.761 7.870 1.00 0.00 C ATOM 0 H PHE A 13 14.485 -10.827 11.326 1.00 0.00 H new ATOM 0 HA PHE A 13 11.714 -10.697 10.517 1.00 0.00 H new ATOM 0 HB2 PHE A 13 12.359 -8.914 9.058 1.00 0.00 H new ATOM 0 HB3 PHE A 13 13.090 -8.666 10.631 1.00 0.00 H new ATOM 0 HD1 PHE A 13 13.853 -9.925 7.202 1.00 0.00 H new ATOM 0 HD2 PHE A 13 15.385 -8.271 10.815 1.00 0.00 H new ATOM 0 HE1 PHE A 13 16.037 -9.604 6.127 1.00 0.00 H new ATOM 0 HE2 PHE A 13 17.572 -7.957 9.743 1.00 0.00 H new ATOM 0 HZ PHE A 13 17.902 -8.621 7.399 1.00 0.00 H new ATOM 238 N LYS A 14 13.574 -12.702 9.013 1.00 0.00 N ATOM 239 CA LYS A 14 13.573 -13.738 7.987 1.00 0.00 C ATOM 240 C LYS A 14 12.577 -14.822 8.370 1.00 0.00 C ATOM 241 O LYS A 14 12.041 -15.530 7.518 1.00 0.00 O ATOM 242 CB LYS A 14 14.967 -14.338 7.796 1.00 0.00 C ATOM 243 CG LYS A 14 15.995 -13.338 7.302 1.00 0.00 C ATOM 244 CD LYS A 14 17.349 -13.990 7.093 1.00 0.00 C ATOM 245 CE LYS A 14 18.407 -12.966 6.726 1.00 0.00 C ATOM 246 NZ LYS A 14 18.683 -12.027 7.845 1.00 0.00 N ATOM 0 H LYS A 14 14.241 -12.854 9.770 1.00 0.00 H new ATOM 0 HA LYS A 14 13.279 -13.288 7.039 1.00 0.00 H new ATOM 0 HB2 LYS A 14 15.306 -14.757 8.743 1.00 0.00 H new ATOM 0 HB3 LYS A 14 14.904 -15.163 7.086 1.00 0.00 H new ATOM 0 HG2 LYS A 14 15.654 -12.897 6.365 1.00 0.00 H new ATOM 0 HG3 LYS A 14 16.089 -12.525 8.022 1.00 0.00 H new ATOM 0 HD2 LYS A 14 17.647 -14.513 8.002 1.00 0.00 H new ATOM 0 HD3 LYS A 14 17.276 -14.738 6.304 1.00 0.00 H new ATOM 0 HE2 LYS A 14 19.327 -13.479 6.448 1.00 0.00 H new ATOM 0 HE3 LYS A 14 18.079 -12.403 5.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 19.695 -11.786 7.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 18.122 -11.160 7.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 18.425 -12.476 8.747 1.00 0.00 H new ATOM 260 N GLU A 15 12.331 -14.935 9.666 1.00 0.00 N ATOM 261 CA GLU A 15 11.324 -15.842 10.182 1.00 0.00 C ATOM 262 C GLU A 15 9.951 -15.195 10.053 1.00 0.00 C ATOM 263 O GLU A 15 8.934 -15.872 9.907 1.00 0.00 O ATOM 264 CB GLU A 15 11.619 -16.182 11.647 1.00 0.00 C ATOM 265 CG GLU A 15 10.732 -17.279 12.209 1.00 0.00 C ATOM 266 CD GLU A 15 10.895 -18.584 11.462 1.00 0.00 C ATOM 267 OE1 GLU A 15 11.747 -19.403 11.862 1.00 0.00 O ATOM 268 OE2 GLU A 15 10.174 -18.800 10.465 1.00 0.00 O ATOM 0 H GLU A 15 12.822 -14.403 10.384 1.00 0.00 H new ATOM 0 HA GLU A 15 11.340 -16.767 9.606 1.00 0.00 H new ATOM 0 HB2 GLU A 15 12.661 -16.488 11.737 1.00 0.00 H new ATOM 0 HB3 GLU A 15 11.497 -15.283 12.251 1.00 0.00 H new ATOM 0 HG2 GLU A 15 10.970 -17.433 13.262 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.690 -16.962 12.160 1.00 0.00 H new ATOM 275 N ALA A 16 9.940 -13.872 10.097 1.00 0.00 N ATOM 276 CA ALA A 16 8.719 -13.105 9.921 1.00 0.00 C ATOM 277 C ALA A 16 8.541 -12.701 8.460 1.00 0.00 C ATOM 278 O ALA A 16 7.660 -11.909 8.124 1.00 0.00 O ATOM 279 CB ALA A 16 8.734 -11.876 10.815 1.00 0.00 C ATOM 0 H ALA A 16 10.772 -13.304 10.255 1.00 0.00 H new ATOM 0 HA ALA A 16 7.875 -13.733 10.206 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.813 -11.311 10.672 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.812 -12.185 11.857 1.00 0.00 H new ATOM 0 HB3 ALA A 16 9.588 -11.249 10.557 1.00 0.00 H new ATOM 285 N ALA A 17 9.371 -13.268 7.591 1.00 0.00 N ATOM 286 CA ALA A 17 9.334 -12.948 6.167 1.00 0.00 C ATOM 287 C ALA A 17 8.130 -13.591 5.490 1.00 0.00 C ATOM 288 O ALA A 17 7.872 -13.364 4.305 1.00 0.00 O ATOM 289 CB ALA A 17 10.624 -13.388 5.489 1.00 0.00 C ATOM 0 H ALA A 17 10.080 -13.954 7.848 1.00 0.00 H new ATOM 0 HA ALA A 17 9.238 -11.867 6.067 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.580 -13.142 4.428 1.00 0.00 H new ATOM 0 HB2 ALA A 17 11.469 -12.873 5.946 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.748 -14.464 5.607 1.00 0.00 H new ATOM 295 N ALA A 18 7.388 -14.386 6.257 1.00 0.00 N ATOM 296 CA ALA A 18 6.173 -15.024 5.773 1.00 0.00 C ATOM 297 C ALA A 18 5.059 -14.000 5.582 1.00 0.00 C ATOM 298 O ALA A 18 3.983 -14.318 5.079 1.00 0.00 O ATOM 299 CB ALA A 18 5.734 -16.116 6.739 1.00 0.00 C ATOM 0 H ALA A 18 7.613 -14.604 7.228 1.00 0.00 H new ATOM 0 HA ALA A 18 6.385 -15.476 4.804 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.824 -16.587 6.367 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.521 -16.865 6.824 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.542 -15.679 7.719 1.00 0.00 H new ATOM 305 N LYS A 19 5.329 -12.758 5.978 1.00 0.00 N ATOM 306 CA LYS A 19 4.382 -11.668 5.786 1.00 0.00 C ATOM 307 C LYS A 19 4.410 -11.178 4.341 1.00 0.00 C ATOM 308 O LYS A 19 3.800 -10.161 4.010 1.00 0.00 O ATOM 309 CB LYS A 19 4.690 -10.500 6.728 1.00 0.00 C ATOM 310 CG LYS A 19 4.547 -10.834 8.204 1.00 0.00 C ATOM 311 CD LYS A 19 4.719 -9.596 9.074 1.00 0.00 C ATOM 312 CE LYS A 19 6.103 -8.985 8.918 1.00 0.00 C ATOM 313 NZ LYS A 19 6.247 -7.724 9.693 1.00 0.00 N ATOM 0 H LYS A 19 6.199 -12.483 6.435 1.00 0.00 H new ATOM 0 HA LYS A 19 3.388 -12.051 6.015 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.708 -10.157 6.542 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.025 -9.670 6.489 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.567 -11.274 8.385 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.289 -11.582 8.483 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.963 -8.857 8.808 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.554 -9.860 10.119 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.855 -9.702 9.249 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.295 -8.786 7.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.205 -7.341 9.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.547 -7.030 9.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.090 -7.917 10.703 1.00 0.00 H new ATOM 327 N GLU A 20 5.124 -11.900 3.481 1.00 0.00 N ATOM 328 CA GLU A 20 5.195 -11.560 2.063 1.00 0.00 C ATOM 329 C GLU A 20 3.810 -11.613 1.428 1.00 0.00 C ATOM 330 O GLU A 20 3.553 -10.966 0.411 1.00 0.00 O ATOM 331 CB GLU A 20 6.145 -12.509 1.327 1.00 0.00 C ATOM 332 CG GLU A 20 5.783 -13.979 1.474 1.00 0.00 C ATOM 333 CD GLU A 20 6.597 -14.869 0.561 1.00 0.00 C ATOM 334 OE1 GLU A 20 6.077 -15.269 -0.500 1.00 0.00 O ATOM 335 OE2 GLU A 20 7.764 -15.165 0.892 1.00 0.00 O ATOM 0 H GLU A 20 5.663 -12.726 3.742 1.00 0.00 H new ATOM 0 HA GLU A 20 5.580 -10.544 1.978 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.153 -12.251 0.268 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.158 -12.355 1.700 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.937 -14.286 2.508 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.723 -14.113 1.257 1.00 0.00 H new ATOM 342 N ALA A 21 2.918 -12.386 2.041 1.00 0.00 N ATOM 343 CA ALA A 21 1.542 -12.487 1.582 1.00 0.00 C ATOM 344 C ALA A 21 0.856 -11.127 1.628 1.00 0.00 C ATOM 345 O ALA A 21 -0.008 -10.833 0.808 1.00 0.00 O ATOM 346 CB ALA A 21 0.777 -13.499 2.421 1.00 0.00 C ATOM 0 H ALA A 21 3.129 -12.954 2.862 1.00 0.00 H new ATOM 0 HA ALA A 21 1.550 -12.829 0.547 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.251 -13.563 2.065 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.252 -14.476 2.335 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.781 -13.184 3.464 1.00 0.00 H new ATOM 352 N ALA A 22 1.280 -10.284 2.564 1.00 0.00 N ATOM 353 CA ALA A 22 0.671 -8.972 2.755 1.00 0.00 C ATOM 354 C ALA A 22 1.080 -7.996 1.657 1.00 0.00 C ATOM 355 O ALA A 22 0.548 -6.890 1.572 1.00 0.00 O ATOM 356 CB ALA A 22 1.034 -8.413 4.124 1.00 0.00 C ATOM 0 H ALA A 22 2.047 -10.487 3.205 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.410 -9.098 2.699 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.572 -7.434 4.251 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.673 -9.088 4.900 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.117 -8.316 4.202 1.00 0.00 H new ATOM 362 N ALA A 23 2.026 -8.403 0.823 1.00 0.00 N ATOM 363 CA ALA A 23 2.463 -7.577 -0.292 1.00 0.00 C ATOM 364 C ALA A 23 1.756 -7.993 -1.577 1.00 0.00 C ATOM 365 O ALA A 23 1.500 -7.169 -2.455 1.00 0.00 O ATOM 366 CB ALA A 23 3.973 -7.664 -0.457 1.00 0.00 C ATOM 0 H ALA A 23 2.505 -9.300 0.898 1.00 0.00 H new ATOM 0 HA ALA A 23 2.200 -6.541 -0.079 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.284 -7.041 -1.295 1.00 0.00 H new ATOM 0 HB2 ALA A 23 4.459 -7.316 0.454 1.00 0.00 H new ATOM 0 HB3 ALA A 23 4.259 -8.698 -0.648 1.00 0.00 H new ATOM 372 N LYS A 24 1.425 -9.275 -1.673 1.00 0.00 N ATOM 373 CA LYS A 24 0.795 -9.814 -2.873 1.00 0.00 C ATOM 374 C LYS A 24 -0.725 -9.836 -2.742 1.00 0.00 C ATOM 375 O LYS A 24 -1.443 -9.652 -3.726 1.00 0.00 O ATOM 376 CB LYS A 24 1.328 -11.222 -3.164 1.00 0.00 C ATOM 377 CG LYS A 24 1.206 -12.182 -1.990 1.00 0.00 C ATOM 378 CD LYS A 24 1.904 -13.506 -2.261 1.00 0.00 C ATOM 379 CE LYS A 24 1.235 -14.284 -3.384 1.00 0.00 C ATOM 380 NZ LYS A 24 1.896 -15.596 -3.612 1.00 0.00 N ATOM 0 H LYS A 24 1.582 -9.961 -0.935 1.00 0.00 H new ATOM 0 HA LYS A 24 1.047 -9.160 -3.708 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.788 -11.635 -4.016 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.376 -11.150 -3.455 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.635 -11.722 -1.100 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.152 -12.364 -1.779 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.946 -13.320 -2.520 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.904 -14.108 -1.353 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.184 -14.443 -3.141 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.265 -13.697 -4.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.413 -16.098 -4.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.892 -15.443 -3.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.845 -16.166 -2.743 1.00 0.00 H new ATOM 394 N GLY A 25 -1.211 -10.057 -1.527 1.00 0.00 N ATOM 395 CA GLY A 25 -2.638 -10.100 -1.297 1.00 0.00 C ATOM 396 C GLY A 25 -2.996 -10.867 -0.040 1.00 0.00 C ATOM 397 O GLY A 25 -3.267 -12.068 -0.091 1.00 0.00 O ATOM 0 H GLY A 25 -0.639 -10.207 -0.696 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.022 -9.083 -1.221 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.128 -10.562 -2.154 1.00 0.00 H new ATOM 401 N PHE A 26 -2.965 -10.182 1.093 1.00 0.00 N ATOM 402 CA PHE A 26 -3.372 -10.773 2.361 1.00 0.00 C ATOM 403 C PHE A 26 -4.524 -9.975 2.948 1.00 0.00 C ATOM 404 O PHE A 26 -5.412 -10.517 3.606 1.00 0.00 O ATOM 405 CB PHE A 26 -2.196 -10.798 3.342 1.00 0.00 C ATOM 406 CG PHE A 26 -2.479 -11.509 4.636 1.00 0.00 C ATOM 407 CD1 PHE A 26 -2.744 -10.790 5.793 1.00 0.00 C ATOM 408 CD2 PHE A 26 -2.475 -12.893 4.698 1.00 0.00 C ATOM 409 CE1 PHE A 26 -2.998 -11.440 6.986 1.00 0.00 C ATOM 410 CE2 PHE A 26 -2.729 -13.547 5.887 1.00 0.00 C ATOM 411 CZ PHE A 26 -2.992 -12.819 7.032 1.00 0.00 C ATOM 0 H PHE A 26 -2.661 -9.211 1.161 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.696 -11.799 2.185 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -1.345 -11.277 2.857 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.901 -9.772 3.563 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -2.752 -9.711 5.761 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -2.271 -13.467 3.806 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -3.201 -10.870 7.880 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.722 -14.626 5.922 1.00 0.00 H new ATOM 0 HZ PHE A 26 -3.193 -13.329 7.962 1.00 0.00 H new ATOM 421 N ALA A 27 -4.498 -8.683 2.688 1.00 0.00 N ATOM 422 CA ALA A 27 -5.503 -7.773 3.199 1.00 0.00 C ATOM 423 C ALA A 27 -5.987 -6.853 2.091 1.00 0.00 C ATOM 424 O ALA A 27 -5.688 -5.658 2.084 1.00 0.00 O ATOM 425 CB ALA A 27 -4.943 -6.967 4.363 1.00 0.00 C ATOM 0 H ALA A 27 -3.781 -8.235 2.117 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.352 -8.352 3.562 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -5.709 -6.288 4.737 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -4.638 -7.644 5.161 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.081 -6.392 4.026 1.00 0.00 H new ATOM 431 N TRP A 28 -6.700 -7.430 1.131 1.00 0.00 N ATOM 432 CA TRP A 28 -7.298 -6.660 0.053 1.00 0.00 C ATOM 433 C TRP A 28 -8.293 -5.657 0.617 1.00 0.00 C ATOM 434 O TRP A 28 -9.385 -6.031 1.045 1.00 0.00 O ATOM 435 CB TRP A 28 -8.022 -7.581 -0.925 1.00 0.00 C ATOM 436 CG TRP A 28 -7.176 -8.691 -1.466 1.00 0.00 C ATOM 437 CD1 TRP A 28 -6.282 -8.614 -2.493 1.00 0.00 C ATOM 438 CD2 TRP A 28 -7.160 -10.050 -1.018 1.00 0.00 C ATOM 439 NE1 TRP A 28 -5.714 -9.845 -2.713 1.00 0.00 N ATOM 440 CE2 TRP A 28 -6.235 -10.743 -1.818 1.00 0.00 C ATOM 441 CE3 TRP A 28 -7.838 -10.747 -0.014 1.00 0.00 C ATOM 442 CZ2 TRP A 28 -5.971 -12.100 -1.649 1.00 0.00 C ATOM 443 CZ3 TRP A 28 -7.575 -12.092 0.156 1.00 0.00 C ATOM 444 CH2 TRP A 28 -6.649 -12.756 -0.658 1.00 0.00 C ATOM 0 H TRP A 28 -6.877 -8.433 1.079 1.00 0.00 H new ATOM 0 HA TRP A 28 -6.501 -6.133 -0.471 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -8.890 -8.012 -0.426 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -8.396 -6.986 -1.758 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -6.054 -7.718 -3.051 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.017 -10.057 -3.427 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -8.555 -10.243 0.617 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -5.258 -12.615 -2.276 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.092 -12.641 0.929 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -6.466 -13.809 -0.500 1.00 0.00 H new ATOM 455 N ASN A 29 -7.907 -4.393 0.626 1.00 0.00 N ATOM 456 CA ASN A 29 -8.768 -3.343 1.142 1.00 0.00 C ATOM 457 C ASN A 29 -9.803 -2.935 0.102 1.00 0.00 C ATOM 458 O ASN A 29 -9.478 -2.356 -0.936 1.00 0.00 O ATOM 459 CB ASN A 29 -7.956 -2.119 1.603 1.00 0.00 C ATOM 460 CG ASN A 29 -7.068 -1.518 0.523 1.00 0.00 C ATOM 461 OD1 ASN A 29 -6.545 -2.220 -0.346 1.00 0.00 O ATOM 462 ND2 ASN A 29 -6.892 -0.206 0.572 1.00 0.00 N ATOM 0 H ASN A 29 -7.003 -4.069 0.282 1.00 0.00 H new ATOM 0 HA ASN A 29 -9.287 -3.744 2.013 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -8.645 -1.353 1.959 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.334 -2.408 2.450 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.307 0.257 -0.124 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.341 0.342 1.306 1.00 0.00 H new ATOM 469 N VAL A 30 -11.052 -3.263 0.378 1.00 0.00 N ATOM 470 CA VAL A 30 -12.150 -2.864 -0.474 1.00 0.00 C ATOM 471 C VAL A 30 -12.638 -1.509 -0.020 1.00 0.00 C ATOM 472 O VAL A 30 -13.387 -1.394 0.953 1.00 0.00 O ATOM 473 CB VAL A 30 -13.326 -3.859 -0.416 1.00 0.00 C ATOM 474 CG1 VAL A 30 -14.331 -3.563 -1.518 1.00 0.00 C ATOM 475 CG2 VAL A 30 -12.831 -5.295 -0.495 1.00 0.00 C ATOM 0 H VAL A 30 -11.329 -3.809 1.193 1.00 0.00 H new ATOM 0 HA VAL A 30 -11.788 -2.837 -1.502 1.00 0.00 H new ATOM 0 HB VAL A 30 -13.829 -3.737 0.543 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -15.154 -4.276 -1.461 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -14.718 -2.551 -1.395 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.843 -3.650 -2.489 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.681 -5.976 -0.452 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -12.294 -5.444 -1.432 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.162 -5.496 0.342 1.00 0.00 H new ATOM 485 N CYS A 31 -12.185 -0.488 -0.707 1.00 0.00 N ATOM 486 CA CYS A 31 -12.493 0.874 -0.338 1.00 0.00 C ATOM 487 C CYS A 31 -13.750 1.372 -1.030 1.00 0.00 C ATOM 488 O CYS A 31 -13.839 1.392 -2.257 1.00 0.00 O ATOM 489 CB CYS A 31 -11.310 1.772 -0.666 1.00 0.00 C ATOM 490 SG CYS A 31 -10.605 1.483 -2.307 1.00 0.00 S ATOM 0 H CYS A 31 -11.595 -0.576 -1.534 1.00 0.00 H new ATOM 0 HA CYS A 31 -12.682 0.903 0.735 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -11.626 2.813 -0.595 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -10.533 1.622 0.084 1.00 0.00 H new ATOM 0 HG CYS A 31 -11.564 1.289 -3.163 1.00 0.00 H new ATOM 496 N VAL A 32 -14.716 1.762 -0.223 1.00 0.00 N ATOM 497 CA VAL A 32 -15.956 2.332 -0.716 1.00 0.00 C ATOM 498 C VAL A 32 -16.208 3.638 0.014 1.00 0.00 C ATOM 499 O VAL A 32 -15.400 4.039 0.848 1.00 0.00 O ATOM 500 CB VAL A 32 -17.151 1.362 -0.548 1.00 0.00 C ATOM 501 CG1 VAL A 32 -16.985 0.155 -1.454 1.00 0.00 C ATOM 502 CG2 VAL A 32 -17.305 0.914 0.896 1.00 0.00 C ATOM 0 H VAL A 32 -14.665 1.693 0.793 1.00 0.00 H new ATOM 0 HA VAL A 32 -15.860 2.515 -1.786 1.00 0.00 H new ATOM 0 HB VAL A 32 -18.056 1.899 -0.832 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -17.833 -0.517 -1.324 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -16.938 0.483 -2.492 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -16.064 -0.369 -1.197 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -18.153 0.234 0.978 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -16.398 0.402 1.217 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -17.475 1.784 1.531 1.00 0.00 H new ATOM 512 N TYR A 33 -17.296 4.317 -0.291 1.00 0.00 N ATOM 513 CA TYR A 33 -17.517 5.635 0.275 1.00 0.00 C ATOM 514 C TYR A 33 -18.728 5.648 1.188 1.00 0.00 C ATOM 515 O TYR A 33 -19.868 5.543 0.731 1.00 0.00 O ATOM 516 CB TYR A 33 -17.667 6.664 -0.845 1.00 0.00 C ATOM 517 CG TYR A 33 -16.502 6.650 -1.808 1.00 0.00 C ATOM 518 CD1 TYR A 33 -16.692 6.367 -3.155 1.00 0.00 C ATOM 519 CD2 TYR A 33 -15.209 6.892 -1.362 1.00 0.00 C ATOM 520 CE1 TYR A 33 -15.626 6.326 -4.030 1.00 0.00 C ATOM 521 CE2 TYR A 33 -14.138 6.857 -2.232 1.00 0.00 C ATOM 522 CZ TYR A 33 -14.352 6.573 -3.564 1.00 0.00 C ATOM 523 OH TYR A 33 -13.286 6.530 -4.433 1.00 0.00 O ATOM 0 H TYR A 33 -18.030 3.986 -0.917 1.00 0.00 H new ATOM 0 HA TYR A 33 -16.650 5.898 0.881 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -18.589 6.467 -1.393 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -17.761 7.659 -0.409 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -17.689 6.176 -3.523 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -15.039 7.111 -0.318 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -15.789 6.102 -5.074 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -13.139 7.051 -1.872 1.00 0.00 H new ATOM 0 HH TYR A 33 -12.459 6.728 -3.946 1.00 0.00 H new ATOM 533 N ARG A 34 -18.471 5.777 2.481 1.00 0.00 N ATOM 534 CA ARG A 34 -19.535 5.858 3.463 1.00 0.00 C ATOM 535 C ARG A 34 -19.627 7.290 3.995 1.00 0.00 C ATOM 536 O ARG A 34 -18.688 7.802 4.607 1.00 0.00 O ATOM 537 CB ARG A 34 -19.317 4.844 4.606 1.00 0.00 C ATOM 538 CG ARG A 34 -18.163 5.165 5.538 1.00 0.00 C ATOM 539 CD ARG A 34 -18.122 4.191 6.701 1.00 0.00 C ATOM 540 NE ARG A 34 -17.004 4.451 7.602 1.00 0.00 N ATOM 541 CZ ARG A 34 -16.958 4.042 8.868 1.00 0.00 C ATOM 542 NH1 ARG A 34 -17.977 3.373 9.392 1.00 0.00 N ATOM 543 NH2 ARG A 34 -15.893 4.309 9.612 1.00 0.00 N ATOM 0 H ARG A 34 -17.531 5.828 2.873 1.00 0.00 H new ATOM 0 HA ARG A 34 -20.480 5.599 2.986 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -20.232 4.780 5.194 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -19.149 3.859 4.170 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -17.223 5.122 4.988 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -18.266 6.183 5.914 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -19.057 4.254 7.258 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -18.048 3.173 6.317 1.00 0.00 H new ATOM 0 HE ARG A 34 -16.209 4.978 7.240 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -18.800 3.170 8.824 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -17.938 3.061 10.362 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -15.110 4.827 9.214 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -15.857 3.996 10.582 1.00 0.00 H new ATOM 557 N ASN A 35 -20.746 7.947 3.707 1.00 0.00 N ATOM 558 CA ASN A 35 -20.973 9.333 4.125 1.00 0.00 C ATOM 559 C ASN A 35 -19.851 10.239 3.598 1.00 0.00 C ATOM 560 O ASN A 35 -19.368 11.133 4.284 1.00 0.00 O ATOM 561 CB ASN A 35 -21.085 9.410 5.658 1.00 0.00 C ATOM 562 CG ASN A 35 -21.563 10.761 6.171 1.00 0.00 C ATOM 563 OD1 ASN A 35 -22.765 11.027 6.225 1.00 0.00 O ATOM 564 ND2 ASN A 35 -20.632 11.612 6.571 1.00 0.00 N ATOM 0 H ASN A 35 -21.519 7.540 3.181 1.00 0.00 H new ATOM 0 HA ASN A 35 -21.913 9.686 3.700 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -21.772 8.637 6.002 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -20.112 9.189 6.096 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -20.900 12.525 6.940 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -19.647 11.355 6.511 1.00 0.00 H new ATOM 571 N GLY A 36 -19.415 9.975 2.374 1.00 0.00 N ATOM 572 CA GLY A 36 -18.388 10.798 1.756 1.00 0.00 C ATOM 573 C GLY A 36 -16.984 10.426 2.197 1.00 0.00 C ATOM 574 O GLY A 36 -16.004 10.856 1.591 1.00 0.00 O ATOM 0 H GLY A 36 -19.753 9.206 1.796 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -18.459 10.705 0.672 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -18.574 11.844 1.999 1.00 0.00 H new ATOM 578 N VAL A 37 -16.883 9.630 3.249 1.00 0.00 N ATOM 579 CA VAL A 37 -15.590 9.206 3.761 1.00 0.00 C ATOM 580 C VAL A 37 -15.262 7.816 3.254 1.00 0.00 C ATOM 581 O VAL A 37 -16.106 6.919 3.269 1.00 0.00 O ATOM 582 CB VAL A 37 -15.566 9.203 5.301 1.00 0.00 C ATOM 583 CG1 VAL A 37 -14.154 8.986 5.820 1.00 0.00 C ATOM 584 CG2 VAL A 37 -16.149 10.494 5.853 1.00 0.00 C ATOM 0 H VAL A 37 -17.682 9.264 3.766 1.00 0.00 H new ATOM 0 HA VAL A 37 -14.845 9.918 3.406 1.00 0.00 H new ATOM 0 HB VAL A 37 -16.185 8.375 5.646 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -14.163 8.988 6.910 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -13.778 8.028 5.462 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -13.507 9.787 5.461 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -16.122 10.469 6.942 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -15.563 11.340 5.495 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -17.181 10.600 5.518 1.00 0.00 H new ATOM 594 N ARG A 38 -14.037 7.645 2.796 1.00 0.00 N ATOM 595 CA ARG A 38 -13.612 6.385 2.227 1.00 0.00 C ATOM 596 C ARG A 38 -13.425 5.345 3.325 1.00 0.00 C ATOM 597 O ARG A 38 -12.765 5.595 4.337 1.00 0.00 O ATOM 598 CB ARG A 38 -12.322 6.570 1.433 1.00 0.00 C ATOM 599 CG ARG A 38 -11.836 5.295 0.759 1.00 0.00 C ATOM 600 CD ARG A 38 -10.558 5.523 -0.028 1.00 0.00 C ATOM 601 NE ARG A 38 -9.430 5.856 0.839 1.00 0.00 N ATOM 602 CZ ARG A 38 -8.167 5.930 0.420 1.00 0.00 C ATOM 603 NH1 ARG A 38 -7.865 5.658 -0.845 1.00 0.00 N ATOM 604 NH2 ARG A 38 -7.206 6.263 1.269 1.00 0.00 N ATOM 0 H ARG A 38 -13.317 8.368 2.808 1.00 0.00 H new ATOM 0 HA ARG A 38 -14.385 6.030 1.546 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.479 7.336 0.674 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.543 6.938 2.101 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -11.665 4.527 1.514 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -12.611 4.919 0.092 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -10.321 4.627 -0.602 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -10.713 6.329 -0.745 1.00 0.00 H new ATOM 0 HE ARG A 38 -9.621 6.043 1.823 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.601 5.392 -1.499 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.897 5.716 -1.162 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -7.433 6.463 2.243 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.239 6.320 0.948 1.00 0.00 H new ATOM 618 N VAL A 39 -14.025 4.191 3.117 1.00 0.00 N ATOM 619 CA VAL A 39 -14.009 3.113 4.085 1.00 0.00 C ATOM 620 C VAL A 39 -13.520 1.838 3.422 1.00 0.00 C ATOM 621 O VAL A 39 -13.911 1.523 2.301 1.00 0.00 O ATOM 622 CB VAL A 39 -15.416 2.915 4.679 1.00 0.00 C ATOM 623 CG1 VAL A 39 -16.410 2.581 3.597 1.00 0.00 C ATOM 624 CG2 VAL A 39 -15.437 1.857 5.765 1.00 0.00 C ATOM 0 H VAL A 39 -14.542 3.973 2.265 1.00 0.00 H new ATOM 0 HA VAL A 39 -13.328 3.367 4.898 1.00 0.00 H new ATOM 0 HB VAL A 39 -15.703 3.859 5.142 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -17.397 2.445 4.039 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -16.446 3.394 2.872 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -16.107 1.661 3.096 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -16.450 1.754 6.153 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -15.108 0.904 5.351 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -14.768 2.152 6.573 1.00 0.00 H new ATOM 634 N CYS A 40 -12.649 1.119 4.097 1.00 0.00 N ATOM 635 CA CYS A 40 -12.029 -0.041 3.499 1.00 0.00 C ATOM 636 C CYS A 40 -12.232 -1.273 4.368 1.00 0.00 C ATOM 637 O CYS A 40 -12.102 -1.215 5.592 1.00 0.00 O ATOM 638 CB CYS A 40 -10.541 0.226 3.281 1.00 0.00 C ATOM 639 SG CYS A 40 -10.183 1.822 2.507 1.00 0.00 S ATOM 0 H CYS A 40 -12.356 1.316 5.054 1.00 0.00 H new ATOM 0 HA CYS A 40 -12.500 -0.233 2.535 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -10.029 0.177 4.242 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -10.127 -0.568 2.659 1.00 0.00 H new ATOM 0 HG CYS A 40 -8.898 1.957 2.366 1.00 0.00 H new ATOM 645 N HIS A 41 -12.577 -2.380 3.728 1.00 0.00 N ATOM 646 CA HIS A 41 -12.738 -3.648 4.426 1.00 0.00 C ATOM 647 C HIS A 41 -12.000 -4.747 3.697 1.00 0.00 C ATOM 648 O HIS A 41 -11.747 -4.650 2.502 1.00 0.00 O ATOM 649 CB HIS A 41 -14.213 -4.037 4.582 1.00 0.00 C ATOM 650 CG HIS A 41 -15.003 -4.092 3.304 1.00 0.00 C ATOM 651 ND1 HIS A 41 -15.449 -5.272 2.749 1.00 0.00 N ATOM 652 CD2 HIS A 41 -15.456 -3.106 2.495 1.00 0.00 C ATOM 653 CE1 HIS A 41 -16.137 -5.009 1.655 1.00 0.00 C ATOM 654 NE2 HIS A 41 -16.161 -3.702 1.477 1.00 0.00 N ATOM 0 H HIS A 41 -12.751 -2.427 2.724 1.00 0.00 H new ATOM 0 HA HIS A 41 -12.317 -3.520 5.423 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -14.265 -5.013 5.064 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -14.690 -3.324 5.254 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -15.293 -2.046 2.625 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -16.603 -5.741 1.012 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -16.626 -3.215 0.711 1.00 0.00 H new ATOM 663 N ARG A 42 -11.677 -5.792 4.425 1.00 0.00 N ATOM 664 CA ARG A 42 -10.934 -6.909 3.865 1.00 0.00 C ATOM 665 C ARG A 42 -11.881 -7.902 3.216 1.00 0.00 C ATOM 666 O ARG A 42 -13.005 -8.090 3.680 1.00 0.00 O ATOM 667 CB ARG A 42 -10.115 -7.608 4.949 1.00 0.00 C ATOM 668 CG ARG A 42 -8.976 -6.766 5.493 1.00 0.00 C ATOM 669 CD ARG A 42 -8.188 -7.517 6.552 1.00 0.00 C ATOM 670 NE ARG A 42 -7.561 -8.727 6.018 1.00 0.00 N ATOM 671 CZ ARG A 42 -6.977 -9.656 6.772 1.00 0.00 C ATOM 672 NH1 ARG A 42 -6.996 -9.551 8.093 1.00 0.00 N ATOM 673 NH2 ARG A 42 -6.386 -10.697 6.206 1.00 0.00 N ATOM 0 H ARG A 42 -11.916 -5.896 5.411 1.00 0.00 H new ATOM 0 HA ARG A 42 -10.254 -6.519 3.108 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -10.776 -7.883 5.771 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -9.708 -8.535 4.544 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -8.312 -6.480 4.678 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -9.374 -5.845 5.918 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -7.420 -6.863 6.963 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -8.851 -7.786 7.374 1.00 0.00 H new ATOM 0 HE ARG A 42 -7.572 -8.867 5.008 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -7.459 -8.757 8.535 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -6.548 -10.264 8.668 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -6.377 -10.789 5.190 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -5.939 -11.407 6.786 1.00 0.00 H new ATOM 687 N ARG A 43 -11.432 -8.521 2.134 1.00 0.00 N ATOM 688 CA ARG A 43 -12.227 -9.523 1.449 1.00 0.00 C ATOM 689 C ARG A 43 -12.285 -10.800 2.264 1.00 0.00 C ATOM 690 O ARG A 43 -11.299 -11.203 2.887 1.00 0.00 O ATOM 691 CB ARG A 43 -11.660 -9.834 0.068 1.00 0.00 C ATOM 692 CG ARG A 43 -11.665 -8.650 -0.878 1.00 0.00 C ATOM 693 CD ARG A 43 -11.101 -9.033 -2.235 1.00 0.00 C ATOM 694 NE ARG A 43 -10.942 -7.881 -3.121 1.00 0.00 N ATOM 695 CZ ARG A 43 -10.052 -7.830 -4.114 1.00 0.00 C ATOM 696 NH1 ARG A 43 -9.282 -8.884 -4.373 1.00 0.00 N ATOM 697 NH2 ARG A 43 -9.939 -6.732 -4.855 1.00 0.00 N ATOM 0 H ARG A 43 -10.520 -8.345 1.713 1.00 0.00 H new ATOM 0 HA ARG A 43 -13.232 -9.118 1.330 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -10.637 -10.194 0.179 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -12.237 -10.645 -0.377 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -12.683 -8.278 -0.995 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -11.076 -7.838 -0.452 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -10.135 -9.519 -2.099 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -11.761 -9.762 -2.706 1.00 0.00 H new ATOM 0 HE ARG A 43 -11.545 -7.072 -2.972 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -9.372 -9.731 -3.812 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -8.602 -8.845 -5.132 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -10.534 -5.925 -4.665 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -9.258 -6.696 -5.613 1.00 0.00 H new ATOM 711 N ALA A 44 -13.440 -11.432 2.232 1.00 0.00 N ATOM 712 CA ALA A 44 -13.674 -12.657 2.981 1.00 0.00 C ATOM 713 C ALA A 44 -13.175 -13.869 2.204 1.00 0.00 C ATOM 714 O ALA A 44 -13.963 -14.699 1.744 1.00 0.00 O ATOM 715 CB ALA A 44 -15.151 -12.798 3.309 1.00 0.00 C ATOM 0 H ALA A 44 -14.243 -11.115 1.689 1.00 0.00 H new ATOM 0 HA ALA A 44 -13.115 -12.604 3.915 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -15.313 -13.719 3.870 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -15.473 -11.947 3.908 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -15.728 -12.830 2.385 1.00 0.00 H new ATOM 721 N ASN A 45 -11.863 -13.956 2.051 1.00 0.00 N ATOM 722 CA ASN A 45 -11.250 -15.050 1.315 1.00 0.00 C ATOM 723 C ASN A 45 -11.110 -16.268 2.215 1.00 0.00 C ATOM 724 O ASN A 45 -10.207 -16.273 3.074 1.00 0.00 O ATOM 725 CB ASN A 45 -9.882 -14.635 0.770 1.00 0.00 C ATOM 726 CG ASN A 45 -9.244 -15.711 -0.091 1.00 0.00 C ATOM 727 OD1 ASN A 45 -8.506 -16.565 0.399 1.00 0.00 O ATOM 728 ND2 ASN A 45 -9.519 -15.673 -1.384 1.00 0.00 N ATOM 729 OXT ASN A 45 -11.914 -17.209 2.071 1.00 0.00 O ATOM 0 H ASN A 45 -11.200 -13.279 2.428 1.00 0.00 H new ATOM 0 HA ASN A 45 -11.892 -15.303 0.471 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.991 -13.723 0.183 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -9.219 -14.401 1.603 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.114 -16.367 -2.012 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -10.136 -14.949 -1.753 1.00 0.00 H new TER 736 ASN A 45